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 2amd_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLGSSGFRKM AFPSGKVEGC MVQVTCGTTT LNGLWLDDTV YCPRHVICTA DATA SEQUENCE EDMLNPNYED LLIRKSNHSF LVQAGNVQLR VIGHSMQNCL LRLKVDTSNP DATA SEQUENCE KTPKYKFVRI QPGQTFSVLA CYNGSPSGVY QCAMRPNHTI KGSFLNGSCG DATA SEQUENCE SVGFNIDYDC VSFCYMHHME LPTGVHAGTD LEGKFYGPFV DRQTAQAAGT DATA SEQUENCE DTTITLNVLA WLYAAVINGD RWFLNRFTTT LNDFNLVAMK YNYEPLTQDH DATA SEQUENCE VDILGPLSAQ TGIAVLDMCA ALKELLQNGM NGRTILGSTI LEDEFTPFDV DATA SEQUENCE VRQCSGVTF 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.312 177.300 0.019 0.000 1.155 -3 P CA 0.000 63.108 63.100 0.013 0.000 0.800 -3 P CB 0.000 31.707 31.700 0.012 0.000 0.726 -2 L N -0.020 121.222 121.223 0.033 0.000 2.465 -2 L HA 0.301 4.641 4.340 0.000 0.000 0.224 -2 L C 1.141 178.028 176.870 0.028 0.000 1.145 -2 L CA 1.432 56.292 54.840 0.033 0.000 0.834 -2 L CB -0.358 41.737 42.059 0.060 0.000 0.944 -2 L HN 0.479 nan 8.230 nan 0.000 0.451 -1 G N -1.172 107.645 108.800 0.028 0.000 2.148 -1 G HA2 -0.219 3.741 3.960 0.000 0.000 0.120 -1 G HA3 -0.219 3.741 3.960 0.000 0.000 0.120 -1 G C 0.443 175.362 174.900 0.032 0.000 1.034 -1 G CA 0.038 45.153 45.100 0.026 0.000 0.710 -1 G HN 0.088 nan 8.290 nan 0.000 0.495 0 S N -0.803 114.917 115.700 0.033 0.000 3.230 0 S HA -0.047 4.423 4.470 0.000 0.000 0.309 0 S C 0.579 175.205 174.600 0.043 0.000 0.859 0 S CA 2.096 60.316 58.200 0.034 0.000 1.323 0 S CB -1.102 62.112 63.200 0.023 0.000 0.875 0 S HN 2.184 nan 8.310 nan 0.000 0.469 1 S N 0.926 116.661 115.700 0.059 0.000 2.856 1 S HA 0.480 4.950 4.470 0.000 0.000 0.140 1 S C -0.258 174.395 174.600 0.089 0.000 0.931 1 S CA 0.491 58.731 58.200 0.067 0.000 0.993 1 S CB -0.338 62.893 63.200 0.052 0.000 1.688 1 S HN 2.318 nan 8.310 nan 0.000 0.529 2 G N 2.314 111.188 108.800 0.123 0.000 3.355 2 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 2 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 2 G C -1.105 173.923 174.900 0.214 0.000 1.097 2 G CA -0.860 44.341 45.100 0.169 0.000 0.881 2 G HN 0.682 nan 8.290 nan 0.000 0.550 3 F N 4.848 124.831 119.950 0.054 0.000 2.390 3 F HA 0.564 5.091 4.527 0.000 0.000 0.361 3 F C 1.210 177.059 175.800 0.081 0.000 1.124 3 F CA -1.131 56.849 58.000 -0.032 0.000 1.149 3 F CB 0.687 39.561 39.000 -0.209 0.000 1.160 3 F HN 0.440 nan 8.300 nan 0.000 0.501 4 R N 4.451 124.902 120.500 -0.083 0.000 2.543 4 R HA 0.140 4.480 4.340 0.000 0.000 0.277 4 R C -0.108 176.286 176.300 0.157 0.000 1.074 4 R CA -0.369 55.752 56.100 0.035 0.000 1.076 4 R CB 0.235 30.512 30.300 -0.039 0.000 0.993 4 R HN 0.575 nan 8.270 nan 0.000 0.459 5 K N 3.341 123.877 120.400 0.227 0.000 2.111 5 K HA 0.175 4.496 4.320 0.000 0.000 0.249 5 K C 0.142 176.741 176.600 -0.002 0.000 1.157 5 K CA 0.101 56.466 56.287 0.129 0.000 1.048 5 K CB 0.214 32.664 32.500 -0.085 0.000 1.498 5 K HN 0.301 nan 8.250 nan 0.000 0.344 6 M N 1.982 121.570 119.600 -0.019 0.000 2.200 6 M HA 0.171 4.651 4.480 0.000 0.000 0.355 6 M C 0.297 176.496 176.300 -0.168 0.000 1.283 6 M CA -0.132 55.111 55.300 -0.095 0.000 1.124 6 M CB 1.129 33.651 32.600 -0.130 0.000 1.625 6 M HN 0.444 nan 8.290 nan 0.000 0.463 7 A N 3.283 126.021 122.820 -0.138 0.000 2.295 7 A HA 0.741 5.061 4.320 0.000 0.000 0.318 7 A C -0.722 176.768 177.584 -0.157 0.000 1.134 7 A CA -0.629 51.310 52.037 -0.163 0.000 0.827 7 A CB 0.480 19.434 19.000 -0.075 0.000 1.136 7 A HN 0.679 nan 8.150 nan 0.000 0.493 8 F N 0.859 120.717 119.950 -0.153 0.000 2.496 8 F HA 0.318 4.845 4.527 0.000 0.000 0.344 8 F C -1.627 174.172 175.800 -0.002 0.000 1.155 8 F CA -1.015 56.895 58.000 -0.149 0.000 1.302 8 F CB 0.046 38.885 39.000 -0.269 0.000 1.159 8 F HN 0.318 nan 8.300 nan 0.000 0.595 9 P HA -0.001 nan 4.420 nan 0.000 0.264 9 P C 0.058 177.490 177.300 0.220 0.000 1.193 9 P CA 0.303 63.512 63.100 0.182 0.000 0.763 9 P CB 0.590 32.395 31.700 0.174 0.000 0.810 10 S N 1.167 116.981 115.700 0.190 0.000 2.556 10 S HA 0.074 4.544 4.470 0.000 0.000 0.216 10 S C 2.020 176.628 174.600 0.013 0.000 0.970 10 S CA 0.321 58.623 58.200 0.170 0.000 0.912 10 S CB -0.689 62.636 63.200 0.208 0.000 0.790 10 S HN 0.472 nan 8.310 nan 0.000 0.504 11 G N 2.851 111.665 108.800 0.023 0.000 2.513 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 11 G C 1.472 176.342 174.900 -0.051 0.000 1.160 11 G CA 0.925 46.023 45.100 -0.004 0.000 0.767 11 G HN 0.568 nan 8.290 nan 0.000 0.571 12 K N -0.270 120.077 120.400 -0.087 0.000 2.209 12 K HA 0.002 4.322 4.320 0.000 0.000 0.204 12 K C 2.460 178.969 176.600 -0.153 0.000 1.048 12 K CA 0.965 57.182 56.287 -0.118 0.000 0.940 12 K CB -0.075 32.343 32.500 -0.138 0.000 0.729 12 K HN 0.299 nan 8.250 nan 0.000 0.451 13 V N 1.124 120.885 119.914 -0.255 0.000 2.725 13 V HA -0.114 4.007 4.120 0.000 0.000 0.247 13 V C 1.721 177.761 176.094 -0.090 0.000 1.058 13 V CA 1.252 63.418 62.300 -0.223 0.000 1.080 13 V CB -0.205 31.280 31.823 -0.563 0.000 0.713 13 V HN 0.268 nan 8.190 nan 0.000 0.465 14 E N 1.005 121.164 120.200 -0.068 0.000 2.160 14 E HA -0.168 4.182 4.350 0.000 0.000 0.195 14 E C 2.167 178.764 176.600 -0.005 0.000 0.991 14 E CA 1.280 57.673 56.400 -0.012 0.000 0.810 14 E CB -0.373 29.331 29.700 0.007 0.000 0.742 14 E HN 0.627 nan 8.360 nan 0.000 0.466 15 G N -0.238 108.546 108.800 -0.027 0.000 2.776 15 G HA2 -0.154 3.806 3.960 0.000 0.000 0.209 15 G HA3 -0.154 3.806 3.960 0.000 0.000 0.209 15 G C 1.086 175.959 174.900 -0.046 0.000 1.145 15 G CA 0.278 45.357 45.100 -0.034 0.000 0.791 15 G HN 0.275 nan 8.290 nan 0.000 0.530 16 C N 0.377 119.662 119.300 -0.025 0.000 3.183 16 C HA 0.443 4.903 4.460 0.000 0.000 0.285 16 C C 0.496 175.523 174.990 0.060 0.000 1.313 16 C CA -0.817 58.192 59.018 -0.015 0.000 1.711 16 C CB -0.623 27.078 27.740 -0.064 0.000 2.135 16 C HN 0.245 nan 8.230 nan 0.000 0.651 17 M N 2.392 122.024 119.600 0.054 0.000 2.180 17 M HA 0.502 4.982 4.480 0.000 0.000 0.358 17 M C -0.080 176.274 176.300 0.090 0.000 1.233 17 M CA 0.216 55.547 55.300 0.053 0.000 1.114 17 M CB 0.519 33.137 32.600 0.030 0.000 1.594 17 M HN 0.198 nan 8.290 nan 0.000 0.467 18 V N 1.042 120.991 119.914 0.059 0.000 3.167 18 V HA 0.647 4.767 4.120 0.000 0.000 0.310 18 V C -0.992 175.094 176.094 -0.012 0.000 1.207 18 V CA -1.041 61.278 62.300 0.031 0.000 1.059 18 V CB 2.144 33.960 31.823 -0.012 0.000 1.079 18 V HN 0.865 nan 8.190 nan 0.000 0.446 19 Q N 0.569 120.354 119.800 -0.025 0.000 2.293 19 Q HA 0.741 5.082 4.340 0.000 0.000 0.261 19 Q C -1.737 174.237 176.000 -0.044 0.000 0.960 19 Q CA -0.628 55.162 55.803 -0.022 0.000 0.882 19 Q CB 2.068 30.805 28.738 -0.002 0.000 1.275 19 Q HN 0.797 nan 8.270 nan 0.000 0.445 20 V N 3.316 123.208 119.914 -0.037 0.000 2.487 20 V HA 0.472 4.592 4.120 0.000 0.000 0.298 20 V C -0.552 175.545 176.094 0.004 0.000 1.028 20 V CA -0.557 61.727 62.300 -0.026 0.000 0.860 20 V CB 1.971 33.768 31.823 -0.044 0.000 0.991 20 V HN 0.840 nan 8.190 nan 0.000 0.427 21 T N 3.414 117.979 114.554 0.019 0.000 2.841 21 T HA 0.429 4.779 4.350 0.000 0.000 0.283 21 T C -0.929 173.767 174.700 -0.007 0.000 1.000 21 T CA -0.354 61.751 62.100 0.008 0.000 0.977 21 T CB 1.460 70.325 68.868 -0.005 0.000 0.979 21 T HN 0.754 nan 8.240 nan 0.000 0.446 22 C N 3.697 122.971 119.300 -0.043 0.000 2.383 22 C HA 0.738 5.198 4.460 0.000 0.000 0.330 22 C C 1.307 176.228 174.990 -0.116 0.000 1.168 22 C CA 0.889 59.815 59.018 -0.154 0.000 1.374 22 C CB -1.044 26.583 27.740 -0.189 0.000 2.014 22 C HN 1.257 nan 8.230 nan 0.000 0.439 23 G N 4.886 113.612 108.800 -0.124 0.000 2.574 23 G HA2 -0.316 3.644 3.960 0.000 0.000 0.301 23 G HA3 -0.316 3.644 3.960 0.000 0.000 0.301 23 G C 1.000 175.871 174.900 -0.048 0.000 1.166 23 G CA 0.987 46.036 45.100 -0.084 0.000 0.971 23 G HN 1.334 nan 8.290 nan 0.000 0.542 24 T N 0.791 115.326 114.554 -0.031 0.000 3.054 24 T HA 0.448 4.798 4.350 0.000 0.000 0.255 24 T C 0.702 175.404 174.700 0.003 0.000 1.035 24 T CA 1.503 63.596 62.100 -0.012 0.000 0.941 24 T CB -0.270 68.594 68.868 -0.007 0.000 1.026 24 T HN 0.643 nan 8.240 nan 0.000 0.533 25 T N 2.459 117.014 114.554 0.002 0.000 2.733 25 T HA 0.466 4.816 4.350 0.000 0.000 0.294 25 T C -0.441 174.272 174.700 0.022 0.000 0.956 25 T CA -0.163 61.952 62.100 0.024 0.000 0.987 25 T CB 1.231 70.122 68.868 0.038 0.000 0.920 25 T HN 0.086 nan 8.240 nan 0.000 0.470 26 T N 5.133 119.707 114.554 0.033 0.000 2.807 26 T HA 0.709 5.059 4.350 0.000 0.000 0.279 26 T C -0.570 174.149 174.700 0.033 0.000 0.993 26 T CA -0.674 61.443 62.100 0.027 0.000 0.970 26 T CB 0.827 69.714 68.868 0.031 0.000 0.950 26 T HN 0.486 nan 8.240 nan 0.000 0.441 27 L N 1.020 122.245 121.223 0.005 0.000 2.630 27 L HA 0.736 5.076 4.340 0.000 0.000 0.249 27 L C -0.879 175.966 176.870 -0.041 0.000 1.130 27 L CA -1.180 53.651 54.840 -0.015 0.000 0.987 27 L CB 0.635 42.661 42.059 -0.054 0.000 1.575 27 L HN 0.282 nan 8.230 nan 0.000 0.386 28 N N -0.281 118.374 118.700 -0.074 0.000 2.487 28 N HA 0.695 5.435 4.740 0.000 0.000 0.292 28 N C -0.579 174.870 175.510 -0.102 0.000 1.108 28 N CA 0.058 53.062 53.050 -0.077 0.000 0.956 28 N CB 1.868 40.304 38.487 -0.085 0.000 1.176 28 N HN 0.993 nan 8.380 nan 0.000 0.484 29 G N 0.172 108.925 108.800 -0.078 0.000 2.533 29 G HA2 0.547 4.507 3.960 0.000 0.000 0.304 29 G HA3 0.547 4.507 3.960 0.000 0.000 0.304 29 G C -1.256 173.617 174.900 -0.047 0.000 1.263 29 G CA -0.539 44.511 45.100 -0.083 0.000 0.964 29 G HN 0.391 nan 8.290 nan 0.000 0.479 30 L N 1.380 122.583 121.223 -0.034 0.000 2.298 30 L HA 0.443 4.783 4.340 0.000 0.000 0.284 30 L C -1.268 175.671 176.870 0.116 0.000 1.013 30 L CA -0.928 53.889 54.840 -0.039 0.000 0.824 30 L CB 1.291 43.226 42.059 -0.208 0.000 1.221 30 L HN 0.631 nan 8.230 nan 0.000 0.418 31 W N 7.962 129.195 121.300 -0.112 0.000 2.278 31 W HA 0.523 5.183 4.660 0.000 0.000 0.317 31 W C -1.758 174.700 176.519 -0.103 0.000 1.030 31 W CA -1.155 56.136 57.345 -0.091 0.000 1.334 31 W CB 0.653 30.065 29.460 -0.080 0.000 1.215 31 W HN 0.242 nan 8.180 nan 0.000 0.405 32 L N 8.175 129.468 121.223 0.117 0.000 2.376 32 L HA 0.270 4.610 4.340 0.000 0.000 0.275 32 L C 0.510 177.397 176.870 0.029 0.000 0.987 32 L CA -0.738 54.035 54.840 -0.111 0.000 0.828 32 L CB 1.667 43.539 42.059 -0.312 0.000 1.249 32 L HN 0.430 nan 8.230 nan 0.000 0.409 33 D N 1.779 122.140 120.400 -0.065 0.000 3.452 33 D HA -0.270 4.370 4.640 0.000 0.000 0.164 33 D C 0.291 176.668 176.300 0.128 0.000 1.074 33 D CA 2.088 56.098 54.000 0.017 0.000 1.069 33 D CB -0.193 40.668 40.800 0.102 0.000 0.527 33 D HN 0.927 nan 8.370 nan 0.000 0.558 34 D N 0.739 121.232 120.400 0.155 0.000 2.722 34 D HA 0.188 4.828 4.640 0.000 0.000 0.239 34 D C -0.458 175.905 176.300 0.106 0.000 1.249 34 D CA 0.030 54.149 54.000 0.198 0.000 0.830 34 D CB -0.151 40.714 40.800 0.108 0.000 1.025 34 D HN 0.119 nan 8.370 nan 0.000 0.486 35 T N -0.631 113.991 114.554 0.114 0.000 2.886 35 T HA 0.454 4.804 4.350 0.000 0.000 0.292 35 T C -0.627 173.983 174.700 -0.150 0.000 1.012 35 T CA -0.639 61.384 62.100 -0.128 0.000 0.982 35 T CB 2.463 71.156 68.868 -0.290 0.000 1.018 35 T HN -0.111 nan 8.240 nan 0.000 0.451 36 V N 3.501 123.213 119.914 -0.338 0.000 2.409 36 V HA 0.447 4.567 4.120 0.000 0.000 0.291 36 V C -1.270 174.581 176.094 -0.405 0.000 1.020 36 V CA -0.888 61.250 62.300 -0.270 0.000 0.848 36 V CB 0.791 32.436 31.823 -0.295 0.000 0.990 36 V HN 0.821 nan 8.190 nan 0.000 0.430 37 Y N 3.928 124.147 120.300 -0.134 0.000 2.342 37 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 37 Y C 0.518 176.292 175.900 -0.210 0.000 1.067 37 Y CA -0.518 57.478 58.100 -0.174 0.000 1.128 37 Y CB 1.678 40.017 38.460 -0.202 0.000 1.200 37 Y HN 0.865 nan 8.280 nan 0.000 0.464 38 C N 1.766 121.011 119.300 -0.092 0.000 3.288 38 C HA 0.694 5.154 4.460 0.000 0.000 0.318 38 C C -3.090 171.753 174.990 -0.245 0.000 1.356 38 C CA -2.835 56.073 59.018 -0.183 0.000 1.359 38 C CB 1.782 29.413 27.740 -0.183 0.000 1.688 38 C HN 0.509 nan 8.230 nan 0.000 0.467 39 P HA 0.268 nan 4.420 nan 0.000 0.271 39 P C 0.712 177.791 177.300 -0.369 0.000 1.216 39 P CA -0.045 62.734 63.100 -0.535 0.000 0.771 39 P CB 0.512 31.589 31.700 -1.037 0.000 0.864 40 R N 4.098 124.483 120.500 -0.193 0.000 2.193 40 R HA -0.168 4.172 4.340 0.000 0.000 0.229 40 R C 1.574 177.906 176.300 0.053 0.000 1.110 40 R CA 1.358 57.393 56.100 -0.109 0.000 0.988 40 R CB -1.044 29.125 30.300 -0.219 0.000 0.871 40 R HN 0.614 nan 8.270 nan 0.000 0.458 41 H N 0.204 119.350 119.070 0.126 0.000 2.568 41 H HA 0.020 4.576 4.556 0.000 0.000 0.281 41 H C 1.556 176.980 175.328 0.160 0.000 1.028 41 H CA 0.756 56.983 56.048 0.298 0.000 1.199 41 H CB -0.080 29.837 29.762 0.258 0.000 1.352 41 H HN 0.166 nan 8.280 nan 0.000 0.605 42 V N 2.348 122.241 119.914 -0.036 0.000 2.759 42 V HA -0.162 3.958 4.120 0.000 0.000 0.256 42 V C 2.262 178.408 176.094 0.087 0.000 1.080 42 V CA 1.269 63.573 62.300 0.006 0.000 1.101 42 V CB -0.590 31.217 31.823 -0.028 0.000 0.698 42 V HN 0.636 nan 8.190 nan 0.000 0.477 43 I N -2.479 118.175 120.570 0.140 0.000 3.684 43 I HA 0.173 4.343 4.170 0.000 0.000 0.304 43 I C 0.730 176.886 176.117 0.065 0.000 1.278 43 I CA -0.269 61.083 61.300 0.086 0.000 1.272 43 I CB -0.879 37.202 38.000 0.134 0.000 1.029 43 I HN 0.149 nan 8.210 nan 0.000 0.458 44 C N 2.161 121.527 119.300 0.110 0.000 2.398 44 C HA 0.576 5.036 4.460 0.000 0.000 0.364 44 C C 1.191 176.205 174.990 0.041 0.000 1.219 44 C CA -0.162 58.895 59.018 0.065 0.000 2.312 44 C CB 1.185 28.989 27.740 0.107 0.000 2.428 44 C HN 0.577 nan 8.230 nan 0.000 0.564 45 T N -0.123 114.436 114.554 0.008 0.000 2.937 45 T HA 0.571 4.921 4.350 0.000 0.000 0.283 45 T C 1.166 175.870 174.700 0.007 0.000 1.012 45 T CA -0.037 62.066 62.100 0.004 0.000 0.997 45 T CB 1.041 69.901 68.868 -0.013 0.000 1.136 45 T HN 0.800 nan 8.240 nan 0.000 0.551 46 A N 1.499 124.323 122.820 0.006 0.000 1.882 46 A HA -0.248 4.072 4.320 0.000 0.000 0.220 46 A C 2.157 179.740 177.584 -0.002 0.000 1.253 46 A CA 2.339 54.380 52.037 0.006 0.000 0.664 46 A CB -1.109 17.893 19.000 0.004 0.000 0.838 46 A HN 0.987 nan 8.150 nan 0.000 0.460 47 E N -0.128 120.066 120.200 -0.009 0.000 2.435 47 E HA -0.080 4.270 4.350 0.000 0.000 0.195 47 E C -0.128 176.458 176.600 -0.024 0.000 1.029 47 E CA 1.056 57.448 56.400 -0.014 0.000 0.865 47 E CB -0.506 29.186 29.700 -0.014 0.000 0.833 47 E HN 0.481 nan 8.360 nan 0.000 0.510 48 D N 0.373 120.755 120.400 -0.030 0.000 3.134 48 D HA 0.209 4.849 4.640 0.000 0.000 0.248 48 D C 0.332 176.594 176.300 -0.063 0.000 1.273 48 D CA 0.066 54.035 54.000 -0.053 0.000 0.904 48 D CB -0.312 40.451 40.800 -0.063 0.000 1.089 48 D HN 0.126 nan 8.370 nan 0.000 0.478 49 M N -0.275 119.300 119.600 -0.042 0.000 2.231 49 M HA 0.071 4.551 4.480 0.000 0.000 0.347 49 M C 1.226 177.511 176.300 -0.024 0.000 0.901 49 M CA -0.195 55.087 55.300 -0.030 0.000 1.064 49 M CB 0.804 33.395 32.600 -0.016 0.000 1.861 49 M HN 0.120 nan 8.290 nan 0.000 0.638 50 L N 1.548 122.753 121.223 -0.029 0.000 2.027 50 L HA 0.043 4.383 4.340 0.000 0.000 0.206 50 L C 0.662 177.521 176.870 -0.019 0.000 1.074 50 L CA 2.066 56.895 54.840 -0.019 0.000 0.745 50 L CB -0.065 41.983 42.059 -0.019 0.000 0.898 50 L HN 0.441 nan 8.230 nan 0.000 0.433 51 N N -0.287 118.390 118.700 -0.039 0.000 2.805 51 N HA 0.166 4.907 4.740 0.000 0.000 0.216 51 N C -2.683 172.770 175.510 -0.094 0.000 1.447 51 N CA -0.801 52.226 53.050 -0.038 0.000 0.785 51 N CB 0.622 39.096 38.487 -0.022 0.000 1.458 51 N HN 0.122 nan 8.380 nan 0.000 0.547 52 P HA 0.053 nan 4.420 nan 0.000 0.271 52 P C -0.995 176.084 177.300 -0.367 0.000 1.216 52 P CA -0.133 62.751 63.100 -0.360 0.000 0.776 52 P CB 0.826 32.139 31.700 -0.645 0.000 0.881 53 N N 2.187 120.740 118.700 -0.245 0.000 2.767 53 N HA 0.046 4.786 4.740 0.000 0.000 0.238 53 N C 0.787 176.242 175.510 -0.092 0.000 1.083 53 N CA -0.302 52.684 53.050 -0.105 0.000 0.964 53 N CB -0.200 38.260 38.487 -0.045 0.000 1.252 53 N HN 0.283 nan 8.380 nan 0.000 0.512 54 Y N 1.729 122.057 120.300 0.046 0.000 2.114 54 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 54 Y C 1.798 177.731 175.900 0.055 0.000 1.165 54 Y CA 1.461 59.596 58.100 0.058 0.000 1.148 54 Y CB 0.166 38.668 38.460 0.070 0.000 0.972 54 Y HN 0.448 nan 8.280 nan 0.000 0.504 55 E N 0.110 120.431 120.200 0.200 0.000 2.070 55 E HA -0.202 4.148 4.350 0.000 0.000 0.197 55 E C 1.712 178.369 176.600 0.095 0.000 1.004 55 E CA 1.738 58.216 56.400 0.130 0.000 0.805 55 E CB -0.365 29.392 29.700 0.094 0.000 0.744 55 E HN 0.461 nan 8.360 nan 0.000 0.451 56 D N -0.262 120.178 120.400 0.066 0.000 2.183 56 D HA -0.044 4.597 4.640 0.000 0.000 0.203 56 D C 1.983 178.304 176.300 0.036 0.000 0.969 56 D CA 0.538 54.562 54.000 0.040 0.000 0.842 56 D CB 0.033 40.844 40.800 0.017 0.000 0.957 56 D HN 0.180 nan 8.370 nan 0.000 0.484 57 L N 0.351 121.594 121.223 0.034 0.000 2.093 57 L HA -0.134 4.206 4.340 0.000 0.000 0.208 57 L C 2.378 179.283 176.870 0.058 0.000 1.085 57 L CA 0.310 55.164 54.840 0.023 0.000 0.755 57 L CB -0.180 41.879 42.059 0.000 0.000 0.904 57 L HN 0.049 nan 8.230 nan 0.000 0.435 58 L N -0.162 121.129 121.223 0.114 0.000 2.093 58 L HA -0.182 4.158 4.340 0.000 0.000 0.208 58 L C 2.354 179.308 176.870 0.140 0.000 1.085 58 L CA 1.542 56.475 54.840 0.155 0.000 0.755 58 L CB -0.403 41.778 42.059 0.204 0.000 0.904 58 L HN 0.087 nan 8.230 nan 0.000 0.435 59 I N -0.187 120.447 120.570 0.107 0.000 2.248 59 I HA -0.292 3.878 4.170 0.000 0.000 0.248 59 I C 2.289 178.447 176.117 0.069 0.000 1.107 59 I CA 1.360 62.715 61.300 0.093 0.000 1.373 59 I CB -0.985 37.051 38.000 0.061 0.000 1.055 59 I HN 0.339 nan 8.210 nan 0.000 0.418 60 R N 0.342 120.865 120.500 0.037 0.000 2.323 60 R HA 0.016 4.356 4.340 0.000 0.000 0.198 60 R C 0.224 176.509 176.300 -0.025 0.000 0.988 60 R CA 0.286 56.389 56.100 0.005 0.000 1.041 60 R CB 0.103 30.396 30.300 -0.012 0.000 0.926 60 R HN 0.147 nan 8.270 nan 0.000 0.476 61 K N 0.756 121.141 120.400 -0.024 0.000 2.138 61 K HA 0.288 4.608 4.320 0.000 0.000 0.263 61 K C 0.033 176.587 176.600 -0.076 0.000 0.965 61 K CA -0.336 55.870 56.287 -0.134 0.000 0.868 61 K CB 1.961 34.316 32.500 -0.241 0.000 1.083 61 K HN -0.001 nan 8.250 nan 0.000 0.443 62 S N 0.475 116.110 115.700 -0.108 0.000 2.715 62 S HA 0.334 4.804 4.470 0.000 0.000 0.307 62 S C 0.703 175.285 174.600 -0.029 0.000 1.119 62 S CA -0.738 57.475 58.200 0.022 0.000 0.937 62 S CB 1.077 64.326 63.200 0.081 0.000 1.150 62 S HN 0.431 nan 8.310 nan 0.000 0.521 63 N N 0.985 119.710 118.700 0.041 0.000 2.205 63 N HA -0.130 4.610 4.740 0.000 0.000 0.186 63 N C 1.275 176.757 175.510 -0.046 0.000 1.015 63 N CA 1.397 54.461 53.050 0.023 0.000 0.862 63 N CB -0.726 37.693 38.487 -0.113 0.000 0.986 63 N HN 0.643 nan 8.380 nan 0.000 0.429 64 H N 0.080 119.178 119.070 0.046 0.000 2.546 64 H HA 0.154 4.711 4.556 0.000 0.000 0.277 64 H C 1.497 176.780 175.328 -0.075 0.000 1.004 64 H CA 0.437 56.482 56.048 -0.004 0.000 1.231 64 H CB 0.111 29.863 29.762 -0.016 0.000 1.382 64 H HN 0.169 nan 8.280 nan 0.000 0.580 65 S N 0.212 115.855 115.700 -0.096 0.000 2.481 65 S HA -0.003 4.467 4.470 0.000 0.000 0.231 65 S C 0.317 174.620 174.600 -0.495 0.000 0.996 65 S CA 0.345 58.332 58.200 -0.355 0.000 0.942 65 S CB -0.104 62.728 63.200 -0.614 0.000 0.768 65 S HN 0.112 nan 8.310 nan 0.000 0.520 66 F N 1.456 121.344 119.950 -0.104 0.000 2.415 66 F HA 0.541 5.069 4.527 0.000 0.000 0.348 66 F C -0.305 175.441 175.800 -0.089 0.000 1.119 66 F CA -1.178 56.756 58.000 -0.110 0.000 1.069 66 F CB 1.023 39.934 39.000 -0.148 0.000 1.124 66 F HN -0.065 nan 8.300 nan 0.000 0.472 67 L N 5.585 126.853 121.223 0.075 0.000 2.294 67 L HA 0.676 5.016 4.340 0.000 0.000 0.283 67 L C -1.172 175.693 176.870 -0.008 0.000 1.015 67 L CA -0.501 54.349 54.840 0.018 0.000 0.831 67 L CB 0.984 43.040 42.059 -0.004 0.000 1.217 67 L HN 0.360 nan 8.230 nan 0.000 0.420 68 V N 5.192 125.072 119.914 -0.057 0.000 2.435 68 V HA 0.544 4.664 4.120 0.000 0.000 0.290 68 V C -0.328 175.686 176.094 -0.132 0.000 1.030 68 V CA -0.539 61.689 62.300 -0.120 0.000 0.881 68 V CB 1.501 33.192 31.823 -0.221 0.000 0.983 68 V HN 0.759 nan 8.190 nan 0.000 0.445 69 Q N 2.937 122.673 119.800 -0.107 0.000 2.321 69 Q HA 0.742 5.082 4.340 0.000 0.000 0.270 69 Q C -0.677 175.285 176.000 -0.063 0.000 1.032 69 Q CA -0.640 55.116 55.803 -0.079 0.000 0.784 69 Q CB 2.664 31.382 28.738 -0.033 0.000 1.264 69 Q HN 0.855 nan 8.270 nan 0.000 0.448 70 A N 2.127 124.918 122.820 -0.049 0.000 2.273 70 A HA 0.740 5.060 4.320 0.000 0.000 0.320 70 A C 0.753 178.374 177.584 0.062 0.000 1.358 70 A CA 0.406 52.470 52.037 0.045 0.000 0.910 70 A CB 0.049 19.134 19.000 0.143 0.000 1.159 70 A HN 0.949 nan 8.150 nan 0.000 0.526 71 G N 3.228 112.063 108.800 0.059 0.000 2.565 71 G HA2 -0.361 3.600 3.960 0.000 0.000 0.295 71 G HA3 -0.361 3.600 3.960 0.000 0.000 0.295 71 G C 0.430 175.351 174.900 0.034 0.000 1.165 71 G CA 0.697 45.828 45.100 0.051 0.000 0.977 71 G HN 1.514 nan 8.290 nan 0.000 0.546 72 N N 0.305 119.024 118.700 0.032 0.000 2.235 72 N HA 0.391 5.131 4.740 0.000 0.000 0.209 72 N C 0.070 175.590 175.510 0.016 0.000 1.122 72 N CA 0.671 53.734 53.050 0.022 0.000 0.845 72 N CB 0.785 39.285 38.487 0.022 0.000 1.004 72 N HN 0.675 nan 8.380 nan 0.000 0.499 73 V N 0.538 120.462 119.914 0.016 0.000 2.581 73 V HA 0.304 4.424 4.120 0.000 0.000 0.303 73 V C 0.018 176.098 176.094 -0.023 0.000 1.041 73 V CA -1.002 61.302 62.300 0.007 0.000 0.907 73 V CB 2.138 33.976 31.823 0.026 0.000 0.994 73 V HN 0.176 nan 8.190 nan 0.000 0.442 74 Q N 2.978 122.760 119.800 -0.030 0.000 2.267 74 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 74 Q C -1.233 174.713 176.000 -0.090 0.000 0.923 74 Q CA -0.421 55.349 55.803 -0.056 0.000 0.925 74 Q CB 1.304 30.023 28.738 -0.033 0.000 1.195 74 Q HN 0.684 nan 8.270 nan 0.000 0.417 75 L N 5.013 126.140 121.223 -0.162 0.000 2.262 75 L HA 0.411 4.751 4.340 0.000 0.000 0.288 75 L C -0.124 176.640 176.870 -0.177 0.000 1.035 75 L CA -0.516 54.180 54.840 -0.240 0.000 0.820 75 L CB 1.003 42.762 42.059 -0.500 0.000 1.204 75 L HN 0.663 nan 8.230 nan 0.000 0.424 76 R N 3.787 124.218 120.500 -0.114 0.000 2.421 76 R HA 0.226 4.566 4.340 0.000 0.000 0.305 76 R C -1.102 175.135 176.300 -0.105 0.000 1.039 76 R CA -0.400 55.655 56.100 -0.076 0.000 1.003 76 R CB 0.639 30.919 30.300 -0.034 0.000 0.959 76 R HN 0.406 nan 8.270 nan 0.000 0.427 77 V N 7.797 127.652 119.914 -0.100 0.000 2.461 77 V HA 0.084 4.204 4.120 0.000 0.000 0.275 77 V C 0.834 176.866 176.094 -0.103 0.000 1.047 77 V CA -0.202 62.028 62.300 -0.117 0.000 0.955 77 V CB 1.022 32.787 31.823 -0.097 0.000 0.988 77 V HN 0.828 nan 8.190 nan 0.000 0.471 78 I N 1.633 122.148 120.570 -0.092 0.000 4.081 78 I HA 0.747 4.917 4.170 0.000 0.000 0.333 78 I C 0.658 176.738 176.117 -0.062 0.000 1.413 78 I CA -0.278 60.976 61.300 -0.076 0.000 1.110 78 I CB 0.310 38.276 38.000 -0.056 0.000 1.082 78 I HN 0.529 nan 8.210 nan 0.000 0.402 79 G N 0.787 109.552 108.800 -0.059 0.000 2.616 79 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 79 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 79 G C -1.868 172.993 174.900 -0.065 0.000 1.489 79 G CA -0.545 44.513 45.100 -0.072 0.000 0.836 79 G HN 0.598 nan 8.290 nan 0.000 0.527 80 H N -1.507 117.468 119.070 -0.158 0.000 3.085 80 H HA 0.835 5.392 4.556 0.000 0.000 0.356 80 H C -0.926 174.319 175.328 -0.139 0.000 1.178 80 H CA -0.431 55.482 56.048 -0.226 0.000 1.214 80 H CB 1.617 31.189 29.762 -0.318 0.000 1.881 80 H HN 1.262 nan 8.280 nan 0.000 0.538 81 S N 2.832 118.467 115.700 -0.108 0.000 2.588 81 S HA 0.484 4.955 4.470 0.000 0.000 0.269 81 S C -0.883 173.695 174.600 -0.038 0.000 1.157 81 S CA -1.100 57.048 58.200 -0.085 0.000 0.824 81 S CB 2.522 65.658 63.200 -0.107 0.000 1.126 81 S HN 0.786 nan 8.310 nan 0.000 0.464 82 M N 1.900 121.495 119.600 -0.008 0.000 2.336 82 M HA 0.498 4.978 4.480 0.000 0.000 0.342 82 M C -1.100 175.193 176.300 -0.012 0.000 1.128 82 M CA -0.263 55.034 55.300 -0.005 0.000 1.016 82 M CB 1.651 34.266 32.600 0.026 0.000 1.665 82 M HN 0.901 nan 8.290 nan 0.000 0.445 83 Q N 4.646 124.436 119.800 -0.017 0.000 2.397 83 Q HA 0.340 4.680 4.340 0.000 0.000 0.260 83 Q C -0.625 175.356 176.000 -0.032 0.000 1.002 83 Q CA -0.166 55.632 55.803 -0.008 0.000 0.716 83 Q CB 0.737 29.488 28.738 0.023 0.000 1.258 83 Q HN 1.136 nan 8.270 nan 0.000 0.477 84 N N 0.895 119.574 118.700 -0.035 0.000 1.293 84 N HA -0.324 4.416 4.740 0.000 0.000 0.140 84 N C -0.210 175.248 175.510 -0.085 0.000 0.753 84 N CA 1.814 54.833 53.050 -0.052 0.000 0.979 84 N CB -1.171 37.275 38.487 -0.068 0.000 1.228 84 N HN 0.660 nan 8.380 nan 0.000 0.509 85 C N 1.245 120.477 119.300 -0.113 0.000 2.559 85 C HA 0.442 4.903 4.460 0.000 0.000 0.300 85 C C 0.259 175.204 174.990 -0.075 0.000 1.288 85 C CA -0.336 58.600 59.018 -0.136 0.000 1.699 85 C CB -1.928 25.714 27.740 -0.163 0.000 1.819 85 C HN 0.158 nan 8.230 nan 0.000 0.600 86 L N -0.093 121.082 121.223 -0.079 0.000 2.301 86 L HA 0.644 4.985 4.340 0.000 0.000 0.264 86 L C -0.463 176.367 176.870 -0.066 0.000 1.016 86 L CA -0.692 54.110 54.840 -0.062 0.000 0.821 86 L CB 1.288 43.326 42.059 -0.036 0.000 1.346 86 L HN -0.066 nan 8.230 nan 0.000 0.429 87 L N 1.181 122.351 121.223 -0.090 0.000 2.334 87 L HA 0.574 4.914 4.340 0.000 0.000 0.273 87 L C -0.498 176.271 176.870 -0.169 0.000 1.013 87 L CA -0.698 54.069 54.840 -0.122 0.000 0.816 87 L CB 1.909 43.867 42.059 -0.169 0.000 1.278 87 L HN 0.528 nan 8.230 nan 0.000 0.431 88 R N 3.808 124.187 120.500 -0.202 0.000 2.371 88 R HA 0.512 4.852 4.340 0.000 0.000 0.312 88 R C -1.290 174.819 176.300 -0.319 0.000 0.980 88 R CA -0.591 55.319 56.100 -0.316 0.000 0.867 88 R CB 1.340 31.503 30.300 -0.229 0.000 1.163 88 R HN 0.484 nan 8.270 nan 0.000 0.492 89 L N 3.920 124.911 121.223 -0.387 0.000 2.264 89 L HA 0.386 4.727 4.340 0.000 0.000 0.289 89 L C 0.229 176.928 176.870 -0.285 0.000 1.044 89 L CA -0.894 53.732 54.840 -0.357 0.000 0.807 89 L CB 0.759 42.555 42.059 -0.439 0.000 1.192 89 L HN 0.185 nan 8.230 nan 0.000 0.425 90 K N 3.578 123.854 120.400 -0.207 0.000 2.249 90 K HA 0.492 4.812 4.320 0.000 0.000 0.280 90 K C -0.246 176.270 176.600 -0.140 0.000 1.033 90 K CA -0.313 55.885 56.287 -0.149 0.000 0.946 90 K CB 2.109 34.545 32.500 -0.107 0.000 1.005 90 K HN 0.458 nan 8.250 nan 0.000 0.469 91 V N -1.348 118.499 119.914 -0.112 0.000 3.046 91 V HA 0.347 4.467 4.120 0.000 0.000 0.316 91 V C 0.604 176.675 176.094 -0.038 0.000 1.104 91 V CA -0.893 61.337 62.300 -0.117 0.000 1.006 91 V CB 1.830 33.516 31.823 -0.228 0.000 1.058 91 V HN 0.712 nan 8.190 nan 0.000 0.440 92 D N -0.366 120.014 120.400 -0.033 0.000 2.328 92 D HA 0.095 4.735 4.640 0.000 0.000 0.226 92 D C 0.375 176.708 176.300 0.054 0.000 1.066 92 D CA 0.150 54.155 54.000 0.007 0.000 0.861 92 D CB 0.030 40.829 40.800 -0.002 0.000 0.912 92 D HN 0.633 nan 8.370 nan 0.000 0.521 93 T N -0.233 114.386 114.554 0.109 0.000 2.928 93 T HA 0.307 4.657 4.350 0.000 0.000 0.296 93 T C -0.920 174.014 174.700 0.389 0.000 1.000 93 T CA -0.730 61.502 62.100 0.219 0.000 0.989 93 T CB 1.890 70.918 68.868 0.267 0.000 1.005 93 T HN -0.041 nan 8.240 nan 0.000 0.442 94 S N 2.867 118.707 115.700 0.234 0.000 2.523 94 S HA 0.208 4.678 4.470 0.000 0.000 0.275 94 S C 0.397 174.949 174.600 -0.080 0.000 1.281 94 S CA -0.668 57.618 58.200 0.144 0.000 1.050 94 S CB 0.039 63.265 63.200 0.043 0.000 0.937 94 S HN 0.630 nan 8.310 nan 0.000 0.492 95 N N 5.528 123.874 118.700 -0.590 0.000 2.417 95 N HA 0.094 4.834 4.740 0.000 0.000 0.272 95 N C -1.866 173.282 175.510 -0.602 0.000 1.304 95 N CA -1.486 50.759 53.050 -1.343 0.000 0.906 95 N CB 0.953 38.325 38.487 -1.860 0.000 1.135 95 N HN 0.372 nan 8.380 nan 0.000 0.483 96 P HA -0.078 nan 4.420 nan 0.000 0.225 96 P C 0.075 177.253 177.300 -0.205 0.000 1.148 96 P CA 1.331 64.300 63.100 -0.219 0.000 0.779 96 P CB 0.249 31.867 31.700 -0.136 0.000 0.780 97 K N -1.419 118.811 120.400 -0.283 0.000 2.410 97 K HA 0.133 4.454 4.320 0.000 0.000 0.200 97 K C 0.084 176.575 176.600 -0.181 0.000 1.023 97 K CA 0.040 56.211 56.287 -0.194 0.000 1.149 97 K CB -0.120 32.276 32.500 -0.172 0.000 0.859 97 K HN 0.041 nan 8.250 nan 0.000 0.514 98 T N 4.570 118.995 114.554 -0.215 0.000 2.831 98 T HA 0.042 4.393 4.350 0.000 0.000 0.291 98 T C -1.823 172.868 174.700 -0.017 0.000 0.981 98 T CA -0.660 61.362 62.100 -0.131 0.000 1.174 98 T CB 0.408 69.216 68.868 -0.099 0.000 0.929 98 T HN 0.189 nan 8.240 nan 0.000 0.532 99 P HA 0.366 nan 4.420 nan 0.000 0.286 99 P C -0.611 176.798 177.300 0.182 0.000 1.292 99 P CA -1.026 62.114 63.100 0.066 0.000 0.842 99 P CB 1.115 32.828 31.700 0.022 0.000 1.207 100 K N 0.880 121.338 120.400 0.096 0.000 2.412 100 K HA 0.148 4.468 4.320 0.000 0.000 0.281 100 K C -0.764 175.920 176.600 0.141 0.000 1.027 100 K CA 0.124 56.450 56.287 0.066 0.000 0.989 100 K CB -0.198 32.304 32.500 0.003 0.000 0.935 100 K HN 0.560 nan 8.250 nan 0.000 0.475 101 Y N 0.554 120.850 120.300 -0.008 0.000 2.705 101 Y HA 0.523 5.074 4.550 0.000 0.000 0.332 101 Y C -1.788 174.113 175.900 0.001 0.000 1.221 101 Y CA -1.306 56.804 58.100 0.017 0.000 1.059 101 Y CB 1.121 39.698 38.460 0.195 0.000 1.298 101 Y HN 0.597 nan 8.280 nan 0.000 0.459 102 K N 0.877 121.378 120.400 0.169 0.000 2.575 102 K HA 0.531 4.851 4.320 0.000 0.000 0.279 102 K C -2.244 174.616 176.600 0.432 0.000 0.969 102 K CA -0.815 55.495 56.287 0.039 0.000 0.868 102 K CB 2.093 34.580 32.500 -0.022 0.000 1.457 102 K HN 0.727 nan 8.250 nan 0.000 0.426 103 F N 1.760 121.800 119.950 0.151 0.000 2.415 103 F HA 0.476 5.003 4.527 0.000 0.000 0.348 103 F C 0.203 176.045 175.800 0.071 0.000 1.119 103 F CA -1.202 56.874 58.000 0.127 0.000 1.069 103 F CB 2.241 41.273 39.000 0.054 0.000 1.124 103 F HN 0.357 nan 8.300 nan 0.000 0.472 104 V N 1.469 121.535 119.914 0.252 0.000 2.876 104 V HA 0.598 4.718 4.120 0.000 0.000 0.312 104 V C -0.928 175.251 176.094 0.142 0.000 1.085 104 V CA -1.206 61.188 62.300 0.156 0.000 0.945 104 V CB 2.001 33.895 31.823 0.118 0.000 1.017 104 V HN 0.853 nan 8.190 nan 0.000 0.428 105 R N 2.720 123.300 120.500 0.133 0.000 2.215 105 R HA 0.602 4.942 4.340 0.000 0.000 0.336 105 R C -0.636 175.813 176.300 0.248 0.000 0.996 105 R CA -0.706 55.508 56.100 0.190 0.000 0.847 105 R CB 1.126 31.479 30.300 0.089 0.000 1.127 105 R HN 0.853 nan 8.270 nan 0.000 0.465 106 I N 2.780 123.547 120.570 0.329 0.000 2.779 106 I HA -0.020 4.150 4.170 0.000 0.000 0.285 106 I C -0.027 176.228 176.117 0.229 0.000 1.134 106 I CA 0.558 61.970 61.300 0.187 0.000 1.398 106 I CB 1.004 39.033 38.000 0.048 0.000 1.404 106 I HN 0.575 nan 8.210 nan 0.000 0.587 107 Q N 6.144 126.033 119.800 0.148 0.000 2.248 107 Q HA 0.476 4.816 4.340 0.000 0.000 0.263 107 Q C -2.303 173.773 176.000 0.127 0.000 1.007 107 Q CA -2.131 53.768 55.803 0.159 0.000 0.877 107 Q CB 0.690 29.503 28.738 0.124 0.000 1.315 107 Q HN 0.334 nan 8.270 nan 0.000 0.454 108 P HA 0.027 nan 4.420 nan 0.000 0.264 108 P C 0.592 177.915 177.300 0.037 0.000 1.183 108 P CA 1.339 64.485 63.100 0.076 0.000 0.763 108 P CB 0.357 32.098 31.700 0.067 0.000 0.807 109 G N 1.624 110.417 108.800 -0.012 0.000 2.299 109 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 109 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 109 G C 0.130 175.011 174.900 -0.031 0.000 1.027 109 G CA -0.319 44.758 45.100 -0.038 0.000 0.619 109 G HN 0.576 nan 8.290 nan 0.000 0.513 110 Q N 1.482 121.286 119.800 0.006 0.000 2.394 110 Q HA 0.511 4.851 4.340 0.000 0.000 0.248 110 Q C 0.741 176.742 176.000 0.002 0.000 0.992 110 Q CA 0.624 56.438 55.803 0.019 0.000 0.888 110 Q CB 0.890 29.656 28.738 0.047 0.000 1.257 110 Q HN 0.570 nan 8.270 nan 0.000 0.462 111 T N -1.279 113.271 114.554 -0.007 0.000 2.948 111 T HA 0.788 5.138 4.350 0.000 0.000 0.285 111 T C -0.525 174.197 174.700 0.038 0.000 1.019 111 T CA -0.735 61.287 62.100 -0.131 0.000 1.013 111 T CB 0.759 69.533 68.868 -0.156 0.000 1.117 111 T HN 0.526 nan 8.240 nan 0.000 0.533 112 F N -2.443 117.445 119.950 -0.104 0.000 2.741 112 F HA 0.719 5.246 4.527 0.000 0.000 0.311 112 F C -1.052 174.606 175.800 -0.237 0.000 1.149 112 F CA -1.333 56.584 58.000 -0.138 0.000 0.930 112 F CB 0.833 39.745 39.000 -0.146 0.000 1.312 112 F HN 0.567 nan 8.300 nan 0.000 0.450 113 S N 1.056 116.657 115.700 -0.165 0.000 2.508 113 S HA 0.725 5.195 4.470 0.000 0.000 0.284 113 S C -0.758 173.696 174.600 -0.243 0.000 1.192 113 S CA -0.696 57.280 58.200 -0.373 0.000 1.070 113 S CB 1.631 64.453 63.200 -0.630 0.000 1.004 113 S HN 0.551 nan 8.310 nan 0.000 0.493 114 V N 3.831 123.572 119.914 -0.289 0.000 2.459 114 V HA 0.398 4.518 4.120 0.000 0.000 0.295 114 V C -0.573 175.376 176.094 -0.242 0.000 1.029 114 V CA -0.734 61.437 62.300 -0.216 0.000 0.874 114 V CB 1.460 32.956 31.823 -0.545 0.000 0.985 114 V HN 0.694 nan 8.190 nan 0.000 0.438 115 L N 5.618 126.888 121.223 0.079 0.000 2.297 115 L HA 0.725 5.065 4.340 0.000 0.000 0.277 115 L C 0.608 177.518 176.870 0.066 0.000 1.040 115 L CA -0.187 54.708 54.840 0.091 0.000 0.867 115 L CB 0.603 42.779 42.059 0.194 0.000 1.244 115 L HN 0.741 nan 8.230 nan 0.000 0.433 116 A N 4.566 127.405 122.820 0.031 0.000 2.492 116 A HA 0.466 4.786 4.320 0.000 0.000 0.254 116 A C -0.129 177.465 177.584 0.018 0.000 1.091 116 A CA -0.087 52.007 52.037 0.095 0.000 0.768 116 A CB -0.364 18.763 19.000 0.211 0.000 1.028 116 A HN 0.799 nan 8.150 nan 0.000 0.498 117 C N 1.304 120.480 119.300 -0.205 0.000 2.802 117 C HA 0.813 5.273 4.460 0.000 0.000 0.307 117 C C -1.086 173.517 174.990 -0.646 0.000 1.222 117 C CA -0.581 58.306 59.018 -0.219 0.000 1.580 117 C CB 0.975 28.664 27.740 -0.084 0.000 2.119 117 C HN 0.794 nan 8.230 nan 0.000 0.479 118 Y N 0.466 120.820 120.300 0.090 0.000 2.401 118 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 118 Y C 0.384 176.318 175.900 0.057 0.000 1.071 118 Y CA -0.710 57.437 58.100 0.079 0.000 1.049 118 Y CB 0.931 39.440 38.460 0.082 0.000 1.239 118 Y HN 0.896 nan 8.280 nan 0.000 0.437 119 N N 1.522 120.316 118.700 0.157 0.000 2.725 119 N HA -0.208 4.532 4.740 0.000 0.000 0.249 119 N C 1.003 176.554 175.510 0.068 0.000 1.103 119 N CA 1.250 54.360 53.050 0.100 0.000 0.707 119 N CB -0.831 37.720 38.487 0.107 0.000 1.043 119 N HN 1.259 nan 8.380 nan 0.000 0.553 120 G N -2.265 106.562 108.800 0.046 0.000 2.184 120 G HA2 -0.336 3.625 3.960 0.000 0.000 0.264 120 G HA3 -0.336 3.625 3.960 0.000 0.000 0.264 120 G C -0.009 174.923 174.900 0.053 0.000 0.975 120 G CA 0.491 45.611 45.100 0.034 0.000 0.642 120 G HN 0.507 nan 8.290 nan 0.000 0.536 121 S N 1.768 117.515 115.700 0.078 0.000 2.456 121 S HA 0.588 5.058 4.470 0.000 0.000 0.316 121 S C -2.385 172.280 174.600 0.109 0.000 1.089 121 S CA -0.981 57.273 58.200 0.091 0.000 1.101 121 S CB 2.353 65.613 63.200 0.100 0.000 0.995 121 S HN 0.150 nan 8.310 nan 0.000 0.468 122 P HA 0.148 nan 4.420 nan 0.000 0.267 122 P C 0.271 177.652 177.300 0.135 0.000 1.205 122 P CA 0.158 63.316 63.100 0.098 0.000 0.765 122 P CB 0.884 32.630 31.700 0.076 0.000 0.828 123 S N 1.955 117.763 115.700 0.181 0.000 2.599 123 S HA 0.425 4.895 4.470 0.000 0.000 0.236 123 S C 0.585 175.283 174.600 0.162 0.000 1.077 123 S CA 0.652 58.975 58.200 0.206 0.000 0.906 123 S CB -0.061 63.352 63.200 0.356 0.000 0.804 123 S HN 0.584 nan 8.310 nan 0.000 0.497 124 G N 0.356 109.253 108.800 0.161 0.000 2.576 124 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 124 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 124 G C -1.561 173.404 174.900 0.109 0.000 1.442 124 G CA -0.019 45.166 45.100 0.142 0.000 0.792 124 G HN 0.935 nan 8.290 nan 0.000 0.491 125 V N -1.447 118.525 119.914 0.097 0.000 2.760 125 V HA 0.947 5.067 4.120 0.000 0.000 0.309 125 V C -0.962 175.157 176.094 0.042 0.000 1.077 125 V CA -1.196 61.105 62.300 0.001 0.000 0.910 125 V CB 0.751 32.606 31.823 0.054 0.000 1.008 125 V HN 1.621 nan 8.190 nan 0.000 0.424 126 Y N 0.813 121.078 120.300 -0.059 0.000 2.638 126 Y HA 0.832 5.382 4.550 0.000 0.000 0.335 126 Y C -0.731 175.062 175.900 -0.178 0.000 1.155 126 Y CA -1.410 56.617 58.100 -0.122 0.000 1.046 126 Y CB 1.593 39.960 38.460 -0.154 0.000 1.303 126 Y HN 0.678 nan 8.280 nan 0.000 0.460 127 Q N 0.895 120.687 119.800 -0.013 0.000 2.259 127 Q HA 0.667 5.007 4.340 0.000 0.000 0.249 127 Q C -1.420 174.459 176.000 -0.203 0.000 0.914 127 Q CA 0.007 55.700 55.803 -0.183 0.000 0.904 127 Q CB 1.301 29.898 28.738 -0.235 0.000 1.213 127 Q HN 0.876 nan 8.270 nan 0.000 0.428 128 C N 1.917 120.950 119.300 -0.446 0.000 2.994 128 C HA 0.974 5.434 4.460 0.000 0.000 0.304 128 C C -0.947 173.596 174.990 -0.744 0.000 1.273 128 C CA -0.575 58.107 59.018 -0.559 0.000 1.537 128 C CB 1.795 29.135 27.740 -0.666 0.000 2.001 128 C HN 0.892 nan 8.230 nan 0.000 0.471 129 A N 2.042 124.541 122.820 -0.535 0.000 2.355 129 A HA 0.756 5.076 4.320 0.000 0.000 0.317 129 A C -0.607 176.799 177.584 -0.296 0.000 1.094 129 A CA -0.433 51.360 52.037 -0.406 0.000 0.764 129 A CB 0.970 19.808 19.000 -0.271 0.000 1.230 129 A HN 0.905 nan 8.150 nan 0.000 0.448 130 M N 3.680 123.179 119.600 -0.168 0.000 2.350 130 M HA 0.254 4.734 4.480 0.000 0.000 0.338 130 M C 0.320 176.585 176.300 -0.057 0.000 1.559 130 M CA -0.232 55.047 55.300 -0.036 0.000 1.217 130 M CB -0.283 32.333 32.600 0.026 0.000 1.808 130 M HN 0.610 nan 8.290 nan 0.000 0.458 131 R N 5.560 126.030 120.500 -0.050 0.000 2.738 131 R HA 0.160 4.500 4.340 0.000 0.000 0.268 131 R C -1.751 174.478 176.300 -0.118 0.000 1.062 131 R CA -1.807 54.249 56.100 -0.073 0.000 1.158 131 R CB -0.853 29.421 30.300 -0.043 0.000 1.046 131 R HN 0.450 nan 8.270 nan 0.000 0.493 132 P HA -0.124 nan 4.420 nan 0.000 0.219 132 P C 0.504 177.569 177.300 -0.391 0.000 1.146 132 P CA 1.273 64.252 63.100 -0.202 0.000 0.808 132 P CB 0.127 31.762 31.700 -0.109 0.000 0.779 133 N N -1.613 116.954 118.700 -0.221 0.000 2.370 133 N HA -0.112 4.628 4.740 0.000 0.000 0.198 133 N C -0.015 175.501 175.510 0.010 0.000 1.156 133 N CA 0.017 52.995 53.050 -0.119 0.000 0.839 133 N CB -1.317 37.203 38.487 0.055 0.000 0.989 133 N HN 0.233 nan 8.380 nan 0.000 0.468 134 H N -1.899 117.287 119.070 0.194 0.000 3.022 134 H HA -0.146 4.410 4.556 0.000 0.000 0.258 134 H C -0.256 175.317 175.328 0.409 0.000 1.212 134 H CA 1.269 57.488 56.048 0.285 0.000 1.126 134 H CB -2.579 27.350 29.762 0.278 0.000 1.267 134 H HN 0.660 nan 8.280 nan 0.000 0.345 135 T N -1.351 113.404 114.554 0.335 0.000 2.927 135 T HA 0.763 5.114 4.350 0.000 0.000 0.286 135 T C 0.543 175.350 174.700 0.177 0.000 1.040 135 T CA -0.612 61.663 62.100 0.292 0.000 1.010 135 T CB 3.096 72.072 68.868 0.181 0.000 1.177 135 T HN 0.330 nan 8.240 nan 0.000 0.546 136 I N -1.909 118.773 120.570 0.188 0.000 2.730 136 I HA 0.564 4.734 4.170 0.000 0.000 0.298 136 I C -1.075 175.136 176.117 0.156 0.000 1.089 136 I CA -1.344 60.016 61.300 0.100 0.000 1.041 136 I CB 2.076 40.100 38.000 0.040 0.000 1.235 136 I HN 0.735 nan 8.210 nan 0.000 0.423 137 K N 4.088 124.517 120.400 0.049 0.000 2.229 137 K HA 0.524 4.844 4.320 0.000 0.000 0.247 137 K C 0.403 177.018 176.600 0.025 0.000 1.117 137 K CA -0.187 56.133 56.287 0.054 0.000 1.036 137 K CB 1.009 33.481 32.500 -0.047 0.000 1.654 137 K HN 0.920 nan 8.250 nan 0.000 0.405 138 G N 0.035 108.951 108.800 0.193 0.000 2.671 138 G HA2 0.276 4.236 3.960 0.000 0.000 0.275 138 G HA3 0.276 4.236 3.960 0.000 0.000 0.275 138 G C -0.961 173.677 174.900 -0.437 0.000 1.368 138 G CA -0.470 44.493 45.100 -0.228 0.000 1.044 138 G HN 0.288 nan 8.290 nan 0.000 0.543 139 S N -0.644 114.497 115.700 -0.933 0.000 2.789 139 S HA 0.702 5.172 4.470 0.000 0.000 0.286 139 S C -1.562 172.603 174.600 -0.726 0.000 1.153 139 S CA -0.678 57.145 58.200 -0.628 0.000 1.084 139 S CB -0.213 62.607 63.200 -0.634 0.000 1.036 139 S HN 0.326 nan 8.310 nan 0.000 0.484 140 F N 3.685 123.585 119.950 -0.084 0.000 2.591 140 F HA 0.615 5.142 4.527 0.000 0.000 0.309 140 F C -0.197 175.724 175.800 0.201 0.000 1.098 140 F CA -0.915 57.109 58.000 0.040 0.000 0.937 140 F CB 1.657 40.546 39.000 -0.186 0.000 1.250 140 F HN 0.278 nan 8.300 nan 0.000 0.447 141 L N 0.854 122.401 121.223 0.539 0.000 2.260 141 L HA 0.502 4.842 4.340 0.000 0.000 0.265 141 L C -0.479 176.646 176.870 0.426 0.000 1.015 141 L CA -1.224 53.832 54.840 0.361 0.000 0.826 141 L CB 1.647 43.794 42.059 0.147 0.000 1.373 141 L HN 0.547 nan 8.230 nan 0.000 0.450 142 N N -0.042 118.823 118.700 0.274 0.000 2.454 142 N HA 0.282 5.023 4.740 0.000 0.000 0.254 142 N C 0.747 176.458 175.510 0.335 0.000 1.228 142 N CA 1.237 54.435 53.050 0.246 0.000 0.900 142 N CB 0.461 39.039 38.487 0.152 0.000 1.089 142 N HN 0.885 nan 8.380 nan 0.000 0.449 143 G N -0.301 108.664 108.800 0.276 0.000 2.176 143 G HA2 -0.343 3.617 3.960 0.000 0.000 0.253 143 G HA3 -0.343 3.617 3.960 0.000 0.000 0.253 143 G C 0.934 175.952 174.900 0.196 0.000 0.979 143 G CA 0.554 45.819 45.100 0.274 0.000 0.641 143 G HN 0.679 nan 8.290 nan 0.000 0.530 144 S N -1.112 114.696 115.700 0.180 0.000 2.496 144 S HA 0.224 4.694 4.470 0.000 0.000 0.224 144 S C 1.400 175.967 174.600 -0.054 0.000 0.996 144 S CA 0.728 58.853 58.200 -0.123 0.000 0.927 144 S CB -0.168 63.122 63.200 0.149 0.000 0.774 144 S HN 0.863 nan 8.310 nan 0.000 0.524 145 C N 2.327 121.636 119.300 0.016 0.000 2.634 145 C HA 0.548 5.008 4.460 0.000 0.000 0.417 145 C C 1.921 176.815 174.990 -0.161 0.000 1.334 145 C CA 0.724 59.693 59.018 -0.082 0.000 1.829 145 C CB -0.488 27.244 27.740 -0.013 0.000 2.665 145 C HN 0.943 nan 8.230 nan 0.000 0.614 146 G N 2.170 110.829 108.800 -0.235 0.000 2.238 146 G HA2 -0.215 3.746 3.960 0.000 0.000 0.217 146 G HA3 -0.215 3.746 3.960 0.000 0.000 0.217 146 G C 0.238 175.059 174.900 -0.133 0.000 0.996 146 G CA 0.207 45.171 45.100 -0.226 0.000 0.632 146 G HN 1.217 nan 8.290 nan 0.000 0.503 147 S N 0.111 115.767 115.700 -0.073 0.000 2.573 147 S HA 0.602 5.072 4.470 0.000 0.000 0.277 147 S C 0.525 175.181 174.600 0.092 0.000 1.346 147 S CA 0.276 58.487 58.200 0.019 0.000 1.034 147 S CB 1.851 65.106 63.200 0.091 0.000 0.879 147 S HN 1.929 nan 8.310 nan 0.000 0.528 148 V N -0.962 119.043 119.914 0.152 0.000 3.046 148 V HA 0.988 5.108 4.120 0.000 0.000 0.316 148 V C 0.321 176.647 176.094 0.387 0.000 1.104 148 V CA -0.526 61.911 62.300 0.228 0.000 1.006 148 V CB 1.327 33.239 31.823 0.148 0.000 1.058 148 V HN 1.191 nan 8.190 nan 0.000 0.440 149 G N 1.432 110.456 108.800 0.374 0.000 2.420 149 G HA2 0.859 4.819 3.960 0.000 0.000 0.331 149 G HA3 0.859 4.819 3.960 0.000 0.000 0.331 149 G C -1.249 173.799 174.900 0.247 0.000 1.168 149 G CA -0.590 44.661 45.100 0.252 0.000 0.936 149 G HN 1.619 nan 8.290 nan 0.000 0.479 150 F N -0.734 119.242 119.950 0.042 0.000 2.817 150 F HA 0.660 5.187 4.527 0.000 0.000 0.317 150 F C -1.279 174.457 175.800 -0.107 0.000 1.168 150 F CA -1.519 56.421 58.000 -0.099 0.000 0.911 150 F CB 1.414 40.261 39.000 -0.254 0.000 1.337 150 F HN 0.382 nan 8.300 nan 0.000 0.464 151 N N 0.850 119.417 118.700 -0.221 0.000 2.284 151 N HA 0.531 5.271 4.740 0.000 0.000 0.289 151 N C -1.895 173.195 175.510 -0.701 0.000 1.179 151 N CA -0.444 52.232 53.050 -0.624 0.000 0.774 151 N CB 2.873 41.227 38.487 -0.221 0.000 1.548 151 N HN 0.479 nan 8.380 nan 0.000 0.473 152 I N 1.551 121.284 120.570 -1.395 0.000 2.354 152 I HA 0.223 4.393 4.170 0.000 0.000 0.286 152 I C -0.376 175.593 176.117 -0.247 0.000 1.007 152 I CA -0.391 60.472 61.300 -0.727 0.000 1.167 152 I CB 0.873 38.324 38.000 -0.915 0.000 1.320 152 I HN 0.251 nan 8.210 nan 0.000 0.458 153 D N 7.513 127.915 120.400 0.004 0.000 2.518 153 D HA 0.150 4.790 4.640 0.000 0.000 0.230 153 D C 0.492 177.007 176.300 0.358 0.000 1.138 153 D CA -0.144 53.987 54.000 0.219 0.000 0.964 153 D CB 0.959 41.854 40.800 0.157 0.000 1.011 153 D HN 0.561 nan 8.370 nan 0.000 0.517 154 Y N 2.293 122.773 120.300 0.300 0.000 2.831 154 Y HA -0.394 4.156 4.550 0.000 0.000 0.470 154 Y C 0.532 176.573 175.900 0.235 0.000 1.182 154 Y CA 2.328 60.566 58.100 0.230 0.000 2.629 154 Y CB -0.944 37.591 38.460 0.124 0.000 1.177 154 Y HN 0.424 nan 8.280 nan 0.000 0.615 155 D N 0.035 120.429 120.400 -0.010 0.000 2.520 155 D HA 0.250 4.891 4.640 0.000 0.000 0.223 155 D C 0.063 176.358 176.300 -0.008 0.000 1.186 155 D CA 0.729 54.656 54.000 -0.122 0.000 0.821 155 D CB -0.501 40.123 40.800 -0.294 0.000 1.072 155 D HN 0.430 nan 8.370 nan 0.000 0.518 156 C N 1.393 120.721 119.300 0.047 0.000 2.351 156 C HA 0.646 5.106 4.460 0.000 0.000 0.326 156 C C -0.064 174.897 174.990 -0.048 0.000 1.272 156 C CA -0.362 58.665 59.018 0.015 0.000 1.650 156 C CB 0.720 28.486 27.740 0.042 0.000 2.257 156 C HN 0.086 nan 8.230 nan 0.000 0.505 157 V N 6.666 126.519 119.914 -0.101 0.000 2.408 157 V HA 0.275 4.395 4.120 0.000 0.000 0.267 157 V C 0.477 176.399 176.094 -0.286 0.000 1.047 157 V CA 0.339 62.465 62.300 -0.289 0.000 0.937 157 V CB 1.262 32.783 31.823 -0.502 0.000 0.999 157 V HN 0.972 nan 8.190 nan 0.000 0.472 158 S N 6.150 121.710 115.700 -0.234 0.000 2.434 158 S HA 0.523 4.993 4.470 0.000 0.000 0.318 158 S C -0.376 174.173 174.600 -0.085 0.000 1.062 158 S CA -0.359 57.795 58.200 -0.078 0.000 1.116 158 S CB -0.075 63.118 63.200 -0.011 0.000 0.977 158 S HN 0.449 nan 8.310 nan 0.000 0.480 159 F N 2.007 122.066 119.950 0.183 0.000 2.467 159 F HA 0.200 4.728 4.527 0.000 0.000 0.362 159 F C 1.562 177.363 175.800 0.002 0.000 1.090 159 F CA -0.831 57.217 58.000 0.081 0.000 1.202 159 F CB 0.383 39.381 39.000 -0.005 0.000 1.113 159 F HN 0.711 nan 8.300 nan 0.000 0.541 160 C N 1.734 121.098 119.300 0.108 0.000 3.882 160 C HA 0.443 4.903 4.460 0.000 0.000 0.340 160 C C -0.496 174.514 174.990 0.034 0.000 1.563 160 C CA -0.751 58.284 59.018 0.028 0.000 1.870 160 C CB -1.226 26.479 27.740 -0.059 0.000 2.795 160 C HN 0.718 nan 8.230 nan 0.000 0.692 161 Y N 0.954 121.135 120.300 -0.198 0.000 2.519 161 Y HA 0.678 5.228 4.550 0.000 0.000 0.336 161 Y C -1.172 174.681 175.900 -0.078 0.000 1.089 161 Y CA -1.000 57.004 58.100 -0.161 0.000 1.025 161 Y CB 1.607 39.778 38.460 -0.482 0.000 1.318 161 Y HN 0.263 nan 8.280 nan 0.000 0.452 162 M N 5.535 124.767 119.600 -0.613 0.000 2.263 162 M HA 0.346 4.826 4.480 0.000 0.000 0.295 162 M C -1.966 173.932 176.300 -0.669 0.000 1.028 162 M CA -0.733 54.301 55.300 -0.443 0.000 0.921 162 M CB 1.095 33.498 32.600 -0.328 0.000 1.601 162 M HN 0.924 nan 8.290 nan 0.000 0.440 163 H N 3.050 121.834 119.070 -0.476 0.000 2.683 163 H HA 0.302 4.859 4.556 0.000 0.000 0.339 163 H C -0.232 174.929 175.328 -0.279 0.000 1.081 163 H CA 1.005 56.832 56.048 -0.369 0.000 1.432 163 H CB 0.612 30.086 29.762 -0.480 0.000 1.462 163 H HN 0.717 nan 8.280 nan 0.000 0.557 164 H N 4.006 122.616 119.070 -0.767 0.000 2.735 164 H HA 0.169 4.725 4.556 0.000 0.000 0.250 164 H C 0.156 175.236 175.328 -0.413 0.000 0.948 164 H CA 0.670 56.492 56.048 -0.377 0.000 1.137 164 H CB 0.852 30.547 29.762 -0.112 0.000 1.440 164 H HN 0.623 nan 8.280 nan 0.000 0.444 165 M N -0.396 118.975 119.600 -0.382 0.000 2.949 165 M HA 0.385 4.866 4.480 0.000 0.000 0.270 165 M C -1.781 174.604 176.300 0.143 0.000 1.221 165 M CA -0.844 54.398 55.300 -0.098 0.000 0.818 165 M CB 3.386 35.995 32.600 0.015 0.000 1.635 165 M HN -0.103 nan 8.290 nan 0.000 0.492 166 E N 1.177 121.465 120.200 0.146 0.000 2.212 166 E HA 0.732 5.082 4.350 0.000 0.000 0.268 166 E C -1.909 174.668 176.600 -0.038 0.000 0.902 166 E CA -0.765 55.701 56.400 0.109 0.000 0.779 166 E CB 2.290 32.090 29.700 0.167 0.000 1.172 166 E HN 0.724 nan 8.360 nan 0.000 0.409 167 L N 4.804 125.951 121.223 -0.127 0.000 2.416 167 L HA 0.369 4.709 4.340 0.000 0.000 0.262 167 L C -1.351 175.469 176.870 -0.084 0.000 1.093 167 L CA -1.960 52.800 54.840 -0.133 0.000 0.801 167 L CB 1.074 43.013 42.059 -0.200 0.000 1.191 167 L HN 0.600 nan 8.230 nan 0.000 0.459 168 P HA -0.156 nan 4.420 nan 0.000 0.219 168 P C 1.016 178.297 177.300 -0.032 0.000 1.146 168 P CA 1.333 64.415 63.100 -0.029 0.000 0.808 168 P CB -0.181 31.512 31.700 -0.013 0.000 0.779 169 T N -4.988 109.541 114.554 -0.043 0.000 3.194 169 T HA 0.348 4.698 4.350 0.000 0.000 0.251 169 T C 1.461 176.124 174.700 -0.061 0.000 1.132 169 T CA 0.421 62.498 62.100 -0.039 0.000 1.028 169 T CB -0.942 67.911 68.868 -0.025 0.000 0.976 169 T HN 0.265 nan 8.240 nan 0.000 0.535 170 G N 0.755 109.501 108.800 -0.090 0.000 2.143 170 G HA2 -0.227 3.734 3.960 0.000 0.000 0.249 170 G HA3 -0.227 3.734 3.960 0.000 0.000 0.249 170 G C 0.145 174.895 174.900 -0.249 0.000 0.981 170 G CA 0.163 45.189 45.100 -0.124 0.000 0.665 170 G HN 1.322 nan 8.290 nan 0.000 0.528 171 V N -3.148 116.606 119.914 -0.267 0.000 3.302 171 V HA 0.976 5.096 4.120 0.000 0.000 0.316 171 V C 0.231 176.040 176.094 -0.474 0.000 1.111 171 V CA -1.317 60.808 62.300 -0.292 0.000 1.029 171 V CB 1.426 33.198 31.823 -0.085 0.000 1.170 171 V HN 0.337 nan 8.190 nan 0.000 0.452 172 H N -0.273 118.904 119.070 0.179 0.000 2.731 172 H HA 0.916 5.473 4.556 0.000 0.000 0.368 172 H C -0.143 175.364 175.328 0.297 0.000 1.168 172 H CA 0.150 56.386 56.048 0.313 0.000 1.181 172 H CB 1.886 31.981 29.762 0.554 0.000 1.743 172 H HN 1.159 nan 8.280 nan 0.000 0.547 173 A N 0.935 124.024 122.820 0.448 0.000 2.435 173 A HA 0.854 5.174 4.320 0.000 0.000 0.304 173 A C -0.272 177.639 177.584 0.545 0.000 1.064 173 A CA -0.017 52.291 52.037 0.452 0.000 0.727 173 A CB 1.571 20.626 19.000 0.093 0.000 1.284 173 A HN 0.899 nan 8.150 nan 0.000 0.415 174 G N -0.690 108.416 108.800 0.511 0.000 2.634 174 G HA2 0.754 4.714 3.960 0.000 0.000 0.309 174 G HA3 0.754 4.714 3.960 0.000 0.000 0.309 174 G C -0.475 174.136 174.900 -0.483 0.000 1.299 174 G CA 0.334 45.316 45.100 -0.196 0.000 0.798 174 G HN 1.559 nan 8.290 nan 0.000 0.490 175 T N -1.923 112.179 114.554 -0.753 0.000 2.910 175 T HA 0.679 5.030 4.350 0.000 0.000 0.287 175 T C -0.447 174.034 174.700 -0.365 0.000 1.050 175 T CA -0.118 61.584 62.100 -0.664 0.000 1.011 175 T CB 1.906 70.253 68.868 -0.868 0.000 1.195 175 T HN 0.744 nan 8.240 nan 0.000 0.540 176 D N 0.231 120.365 120.400 -0.444 0.000 2.478 176 D HA 0.194 4.834 4.640 0.000 0.000 0.269 176 D C 1.011 177.100 176.300 -0.351 0.000 1.232 176 D CA -1.049 52.787 54.000 -0.272 0.000 1.059 176 D CB 0.141 40.754 40.800 -0.311 0.000 1.104 176 D HN 0.285 nan 8.370 nan 0.000 0.566 177 L N -0.346 120.611 121.223 -0.443 0.000 2.645 177 L HA 0.076 4.416 4.340 0.000 0.000 0.235 177 L C 0.953 177.494 176.870 -0.548 0.000 1.150 177 L CA 0.959 55.329 54.840 -0.783 0.000 0.911 177 L CB -1.132 39.875 42.059 -1.753 0.000 1.077 177 L HN 0.514 nan 8.230 nan 0.000 0.438 178 E N -0.807 119.228 120.200 -0.275 0.000 2.498 178 E HA 0.169 4.519 4.350 0.000 0.000 0.203 178 E C 1.283 177.802 176.600 -0.135 0.000 1.013 178 E CA 0.443 56.776 56.400 -0.112 0.000 0.927 178 E CB 0.654 30.324 29.700 -0.051 0.000 1.012 178 E HN 0.451 nan 8.360 nan 0.000 0.482 179 G N 2.317 110.986 108.800 -0.219 0.000 2.159 179 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 179 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 179 G C 0.167 174.903 174.900 -0.274 0.000 0.977 179 G CA -0.017 44.945 45.100 -0.230 0.000 0.652 179 G HN -0.010 nan 8.290 nan 0.000 0.531 180 K N 0.362 120.599 120.400 -0.272 0.000 2.276 180 K HA 0.457 4.778 4.320 0.000 0.000 0.285 180 K C 0.275 176.670 176.600 -0.341 0.000 1.062 180 K CA -0.672 55.473 56.287 -0.236 0.000 0.918 180 K CB 0.647 33.025 32.500 -0.204 0.000 1.055 180 K HN 0.137 nan 8.250 nan 0.000 0.477 181 F N 1.751 121.544 119.950 -0.261 0.000 2.545 181 F HA -0.027 4.500 4.527 0.000 0.000 0.348 181 F C 0.732 176.421 175.800 -0.185 0.000 1.163 181 F CA 0.397 58.283 58.000 -0.190 0.000 1.331 181 F CB 0.321 39.276 39.000 -0.075 0.000 1.138 181 F HN 0.377 nan 8.300 nan 0.000 0.602 182 Y N 1.624 122.096 120.300 0.287 0.000 2.313 182 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 182 Y C 0.761 176.831 175.900 0.284 0.000 1.071 182 Y CA 0.326 58.579 58.100 0.254 0.000 1.169 182 Y CB 0.924 39.591 38.460 0.346 0.000 1.192 182 Y HN 0.855 nan 8.280 nan 0.000 0.487 183 G N 3.924 112.780 108.800 0.092 0.000 2.728 183 G HA2 -0.190 3.770 3.960 0.000 0.000 0.294 183 G HA3 -0.190 3.770 3.960 0.000 0.000 0.294 183 G C -2.266 172.391 174.900 -0.406 0.000 1.342 183 G CA -0.573 44.376 45.100 -0.251 0.000 0.866 183 G HN 0.523 nan 8.290 nan 0.000 0.534 184 P HA 0.272 nan 4.420 nan 0.000 0.255 184 P C 0.409 177.402 177.300 -0.512 0.000 1.248 184 P CA -0.084 62.707 63.100 -0.515 0.000 0.807 184 P CB -0.015 31.430 31.700 -0.425 0.000 1.150 185 F N 1.629 121.471 119.950 -0.181 0.000 2.539 185 F HA 0.173 4.700 4.527 0.000 0.000 0.340 185 F C 1.382 176.674 175.800 -0.847 0.000 1.185 185 F CA -0.534 57.212 58.000 -0.422 0.000 1.333 185 F CB -0.181 38.597 39.000 -0.370 0.000 1.152 185 F HN -0.216 nan 8.300 nan 0.000 0.602 186 V N -1.591 117.988 119.914 -0.559 0.000 2.962 186 V HA 0.479 4.600 4.120 0.000 0.000 0.313 186 V C -0.935 174.920 176.094 -0.399 0.000 1.099 186 V CA -1.249 60.723 62.300 -0.548 0.000 0.971 186 V CB 1.964 33.676 31.823 -0.185 0.000 1.028 186 V HN 0.694 nan 8.190 nan 0.000 0.430 187 D N 2.605 122.940 120.400 -0.109 0.000 2.608 187 D HA 0.295 4.935 4.640 0.000 0.000 0.224 187 D C 0.209 176.631 176.300 0.204 0.000 1.123 187 D CA -0.158 53.945 54.000 0.171 0.000 1.030 187 D CB -0.211 40.834 40.800 0.408 0.000 1.093 187 D HN 0.900 nan 8.370 nan 0.000 0.497 188 R N -0.626 119.926 120.500 0.086 0.000 2.643 188 R HA 0.317 4.657 4.340 0.000 0.000 0.269 188 R C -0.967 175.343 176.300 0.017 0.000 1.037 188 R CA -0.889 55.254 56.100 0.072 0.000 0.894 188 R CB 0.821 31.161 30.300 0.067 0.000 1.238 188 R HN -0.093 nan 8.270 nan 0.000 0.459 189 Q N 2.347 122.150 119.800 0.005 0.000 3.184 189 Q HA 0.132 4.472 4.340 0.000 0.000 0.288 189 Q C -0.356 175.643 176.000 -0.003 0.000 1.412 189 Q CA -0.030 55.770 55.803 -0.005 0.000 0.991 189 Q CB 0.718 29.449 28.738 -0.011 0.000 1.688 189 Q HN 0.707 nan 8.270 nan 0.000 0.554 190 T N -3.278 111.276 114.554 -0.000 0.000 2.927 190 T HA 0.677 5.028 4.350 0.000 0.000 0.286 190 T C 0.105 174.809 174.700 0.007 0.000 1.040 190 T CA -1.064 61.038 62.100 0.003 0.000 1.010 190 T CB 1.495 70.365 68.868 0.003 0.000 1.177 190 T HN 0.285 nan 8.240 nan 0.000 0.546 191 A N 1.263 124.089 122.820 0.010 0.000 2.476 191 A HA 0.454 4.774 4.320 0.000 0.000 0.275 191 A C 0.114 177.717 177.584 0.032 0.000 1.133 191 A CA -0.158 51.890 52.037 0.017 0.000 0.797 191 A CB -0.678 18.331 19.000 0.015 0.000 1.081 191 A HN 0.715 nan 8.150 nan 0.000 0.510 192 Q N 0.598 120.425 119.800 0.045 0.000 2.331 192 Q HA 0.636 4.976 4.340 0.000 0.000 0.272 192 Q C -0.888 175.177 176.000 0.108 0.000 1.062 192 Q CA -0.531 55.331 55.803 0.099 0.000 0.806 192 Q CB 2.525 31.341 28.738 0.130 0.000 1.312 192 Q HN 0.928 nan 8.270 nan 0.000 0.431 193 A N 1.176 124.095 122.820 0.164 0.000 2.414 193 A HA 0.887 5.207 4.320 0.000 0.000 0.306 193 A C -1.065 176.682 177.584 0.272 0.000 1.054 193 A CA -0.505 51.623 52.037 0.151 0.000 0.724 193 A CB 1.477 20.532 19.000 0.091 0.000 1.267 193 A HN 0.727 nan 8.150 nan 0.000 0.418 194 A N 1.166 124.136 122.820 0.249 0.000 2.340 194 A HA 0.685 5.005 4.320 0.000 0.000 0.268 194 A C 0.854 178.554 177.584 0.193 0.000 1.100 194 A CA 0.226 52.468 52.037 0.342 0.000 0.803 194 A CB 0.178 19.336 19.000 0.262 0.000 1.043 194 A HN 1.835 nan 8.150 nan 0.000 0.488 195 G N 0.142 109.049 108.800 0.178 0.000 2.651 195 G HA2 0.441 4.401 3.960 0.000 0.000 0.260 195 G HA3 0.441 4.401 3.960 0.000 0.000 0.260 195 G C 0.469 175.417 174.900 0.079 0.000 1.216 195 G CA 0.336 45.499 45.100 0.105 0.000 0.913 195 G HN 1.254 nan 8.290 nan 0.000 0.535 196 T N -1.154 113.431 114.554 0.052 0.000 2.916 196 T HA 0.275 4.625 4.350 0.000 0.000 0.303 196 T C -0.174 174.541 174.700 0.024 0.000 1.025 196 T CA -0.402 61.718 62.100 0.034 0.000 1.142 196 T CB 1.403 70.286 68.868 0.025 0.000 0.947 196 T HN 0.403 nan 8.240 nan 0.000 0.544 197 D N 1.284 121.690 120.400 0.011 0.000 2.340 197 D HA 0.557 5.198 4.640 0.000 0.000 0.251 197 D C 0.149 176.436 176.300 -0.022 0.000 1.080 197 D CA -0.226 53.768 54.000 -0.010 0.000 0.971 197 D CB 1.431 42.220 40.800 -0.019 0.000 1.137 197 D HN 0.862 nan 8.370 nan 0.000 0.475 198 T N -1.840 112.688 114.554 -0.044 0.000 2.916 198 T HA 0.533 4.883 4.350 0.000 0.000 0.292 198 T C -0.216 174.409 174.700 -0.124 0.000 1.064 198 T CA -0.902 61.165 62.100 -0.055 0.000 1.011 198 T CB 1.178 70.031 68.868 -0.026 0.000 1.152 198 T HN 0.180 nan 8.240 nan 0.000 0.510 199 T N 1.938 116.366 114.554 -0.210 0.000 2.851 199 T HA 0.343 4.693 4.350 0.000 0.000 0.298 199 T C 0.548 175.027 174.700 -0.367 0.000 0.977 199 T CA -0.388 61.477 62.100 -0.391 0.000 1.126 199 T CB -0.147 68.235 68.868 -0.809 0.000 0.916 199 T HN 0.501 nan 8.240 nan 0.000 0.529 200 I N 4.293 124.694 120.570 -0.282 0.000 2.349 200 I HA 0.015 4.186 4.170 0.000 0.000 0.302 200 I C 1.790 177.802 176.117 -0.175 0.000 1.180 200 I CA -0.221 60.962 61.300 -0.194 0.000 1.405 200 I CB -0.311 37.599 38.000 -0.149 0.000 1.474 200 I HN 0.746 nan 8.210 nan 0.000 0.632 201 T N 4.450 118.934 114.554 -0.118 0.000 2.653 201 T HA -0.247 4.103 4.350 0.000 0.000 0.268 201 T C 1.862 176.590 174.700 0.046 0.000 1.035 201 T CA 1.473 63.622 62.100 0.081 0.000 1.154 201 T CB -0.135 68.903 68.868 0.283 0.000 0.862 201 T HN 0.527 nan 8.240 nan 0.000 0.441 202 L N 2.015 123.184 121.223 -0.090 0.000 2.013 202 L HA -0.119 4.221 4.340 0.000 0.000 0.212 202 L C 1.870 178.754 176.870 0.023 0.000 1.073 202 L CA 1.830 56.616 54.840 -0.089 0.000 0.753 202 L CB -0.940 40.957 42.059 -0.270 0.000 0.890 202 L HN 0.104 nan 8.230 nan 0.000 0.432 203 N N -0.722 117.983 118.700 0.009 0.000 2.188 203 N HA -0.118 4.622 4.740 0.000 0.000 0.184 203 N C 1.896 177.493 175.510 0.145 0.000 1.018 203 N CA 1.576 54.674 53.050 0.079 0.000 0.858 203 N CB -0.556 37.944 38.487 0.022 0.000 0.989 203 N HN 0.287 nan 8.380 nan 0.000 0.426 204 V N 1.440 121.415 119.914 0.101 0.000 2.295 204 V HA -0.169 3.951 4.120 0.000 0.000 0.246 204 V C 2.325 178.560 176.094 0.234 0.000 1.049 204 V CA 1.218 63.622 62.300 0.174 0.000 1.024 204 V CB -0.537 31.401 31.823 0.191 0.000 0.648 204 V HN 0.237 nan 8.190 nan 0.000 0.447 205 L N -0.027 121.304 121.223 0.181 0.000 2.046 205 L HA -0.167 4.173 4.340 0.000 0.000 0.208 205 L C 2.727 179.758 176.870 0.268 0.000 1.077 205 L CA 1.549 56.486 54.840 0.161 0.000 0.747 205 L CB -0.776 41.367 42.059 0.141 0.000 0.896 205 L HN 0.364 nan 8.230 nan 0.000 0.432 206 A N -0.671 122.309 122.820 0.267 0.000 1.908 206 A HA -0.289 4.031 4.320 0.000 0.000 0.218 206 A C 2.007 179.728 177.584 0.228 0.000 1.181 206 A CA 1.727 53.927 52.037 0.272 0.000 0.627 206 A CB -1.104 18.029 19.000 0.222 0.000 0.818 206 A HN 0.636 nan 8.150 nan 0.000 0.445 207 W N 0.600 121.899 121.300 -0.002 0.000 2.363 207 W HA -0.109 4.551 4.660 0.000 0.000 0.296 207 W C 1.732 178.124 176.519 -0.211 0.000 1.212 207 W CA 1.692 58.937 57.345 -0.166 0.000 1.260 207 W CB -0.269 29.138 29.460 -0.088 0.000 1.131 207 W HN 0.257 nan 8.180 nan 0.000 0.530 208 L N -0.886 120.269 121.223 -0.113 0.000 2.093 208 L HA -0.249 4.091 4.340 0.000 0.000 0.208 208 L C 2.264 178.981 176.870 -0.254 0.000 1.085 208 L CA 1.332 55.955 54.840 -0.362 0.000 0.755 208 L CB -1.096 40.764 42.059 -0.331 0.000 0.904 208 L HN -0.007 nan 8.230 nan 0.000 0.435 209 Y N -0.154 120.067 120.300 -0.131 0.000 2.181 209 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 209 Y C 2.668 178.443 175.900 -0.209 0.000 1.146 209 Y CA 1.181 59.212 58.100 -0.115 0.000 1.164 209 Y CB -0.396 38.022 38.460 -0.070 0.000 0.982 209 Y HN 0.144 nan 8.280 nan 0.000 0.515 210 A N 0.086 122.790 122.820 -0.193 0.000 1.933 210 A HA -0.194 4.127 4.320 0.000 0.000 0.218 210 A C 2.413 179.719 177.584 -0.463 0.000 1.175 210 A CA 1.777 53.553 52.037 -0.434 0.000 0.628 210 A CB -1.244 17.177 19.000 -0.965 0.000 0.814 210 A HN 0.432 nan 8.150 nan 0.000 0.444 211 A N -0.493 121.997 122.820 -0.550 0.000 1.865 211 A HA -0.055 4.266 4.320 0.000 0.000 0.217 211 A C 2.249 179.708 177.584 -0.207 0.000 1.191 211 A CA 1.944 53.725 52.037 -0.427 0.000 0.623 211 A CB -1.105 17.626 19.000 -0.448 0.000 0.826 211 A HN 0.427 nan 8.150 nan 0.000 0.444 212 V N 0.733 120.554 119.914 -0.155 0.000 2.287 212 V HA -0.273 3.847 4.120 0.000 0.000 0.248 212 V C 2.457 178.485 176.094 -0.111 0.000 1.053 212 V CA 1.871 64.076 62.300 -0.159 0.000 1.027 212 V CB -0.715 31.015 31.823 -0.155 0.000 0.646 212 V HN 0.530 nan 8.190 nan 0.000 0.447 213 I N 0.818 121.338 120.570 -0.084 0.000 2.248 213 I HA -0.257 3.913 4.170 0.000 0.000 0.248 213 I C 2.257 178.341 176.117 -0.055 0.000 1.107 213 I CA 1.779 63.047 61.300 -0.053 0.000 1.373 213 I CB -1.408 36.568 38.000 -0.039 0.000 1.055 213 I HN 0.482 nan 8.210 nan 0.000 0.418 214 N N 0.802 119.453 118.700 -0.081 0.000 2.521 214 N HA -0.078 4.662 4.740 0.000 0.000 0.188 214 N C 1.379 176.862 175.510 -0.045 0.000 1.146 214 N CA 1.004 54.024 53.050 -0.050 0.000 0.893 214 N CB 0.450 38.903 38.487 -0.057 0.000 0.975 214 N HN 0.502 nan 8.380 nan 0.000 0.451 215 G N 0.684 109.444 108.800 -0.066 0.000 2.159 215 G HA2 -0.197 3.763 3.960 0.000 0.000 0.227 215 G HA3 -0.197 3.763 3.960 0.000 0.000 0.227 215 G C -0.404 174.462 174.900 -0.058 0.000 0.986 215 G CA 0.042 45.107 45.100 -0.058 0.000 0.651 215 G HN 0.440 nan 8.290 nan 0.000 0.523 216 D N 0.844 121.203 120.400 -0.069 0.000 2.479 216 D HA 0.447 5.087 4.640 0.000 0.000 0.218 216 D C 1.547 177.725 176.300 -0.203 0.000 1.131 216 D CA -0.473 53.516 54.000 -0.017 0.000 0.916 216 D CB 0.077 40.895 40.800 0.031 0.000 1.022 216 D HN 0.614 nan 8.370 nan 0.000 0.515 217 R N 3.350 123.660 120.500 -0.316 0.000 2.600 217 R HA 0.115 4.455 4.340 0.000 0.000 0.392 217 R C 1.541 177.391 176.300 -0.749 0.000 1.032 217 R CA -0.558 55.099 56.100 -0.740 0.000 1.139 217 R CB -0.506 29.522 30.300 -0.452 0.000 1.400 217 R HN 0.349 nan 8.270 nan 0.000 0.566 218 W N 1.641 122.696 121.300 -0.408 0.000 2.350 218 W HA -0.190 4.470 4.660 0.000 0.000 0.289 218 W C 0.676 177.074 176.519 -0.202 0.000 1.215 218 W CA 0.573 57.785 57.345 -0.222 0.000 1.236 218 W CB -0.847 28.576 29.460 -0.063 0.000 1.130 218 W HN 0.125 nan 8.180 nan 0.000 0.541 219 F N 0.737 120.107 119.950 -0.966 0.000 2.748 219 F HA 0.339 4.866 4.527 0.000 0.000 0.299 219 F C 1.035 176.604 175.800 -0.384 0.000 1.154 219 F CA -0.650 56.801 58.000 -0.915 0.000 1.446 219 F CB -1.441 36.727 39.000 -1.386 0.000 1.112 219 F HN -0.328 nan 8.300 nan 0.000 0.584 220 L N 2.365 123.222 121.223 -0.610 0.000 2.452 220 L HA 0.165 4.505 4.340 0.000 0.000 0.267 220 L C -0.172 176.633 176.870 -0.109 0.000 1.188 220 L CA -0.323 54.332 54.840 -0.308 0.000 0.821 220 L CB 0.380 42.207 42.059 -0.387 0.000 1.102 220 L HN 0.372 nan 8.230 nan 0.000 0.470 221 N N -0.068 118.614 118.700 -0.030 0.000 2.697 221 N HA 0.323 5.064 4.740 0.000 0.000 0.272 221 N C -0.255 175.237 175.510 -0.030 0.000 1.381 221 N CA -1.166 51.913 53.050 0.049 0.000 0.797 221 N CB 0.819 39.440 38.487 0.224 0.000 1.523 221 N HN 0.489 nan 8.380 nan 0.000 0.518 222 R N -0.678 119.726 120.500 -0.160 0.000 2.335 222 R HA 0.310 4.650 4.340 0.000 0.000 0.223 222 R C -0.797 175.152 176.300 -0.585 0.000 0.940 222 R CA -0.065 55.792 56.100 -0.404 0.000 1.086 222 R CB -0.548 29.426 30.300 -0.543 0.000 1.073 222 R HN 0.353 nan 8.270 nan 0.000 0.504 223 F N -0.611 119.334 119.950 -0.009 0.000 2.585 223 F HA 0.561 5.088 4.527 0.000 0.000 0.350 223 F C 0.738 176.539 175.800 0.002 0.000 1.074 223 F CA -0.884 57.116 58.000 0.000 0.000 1.032 223 F CB 1.616 40.621 39.000 0.009 0.000 1.330 223 F HN -0.213 nan 8.300 nan 0.000 0.495 224 T N -1.410 113.284 114.554 0.234 0.000 2.804 224 T HA 0.621 4.971 4.350 0.000 0.000 0.290 224 T C -1.198 173.581 174.700 0.131 0.000 1.099 224 T CA -0.315 61.864 62.100 0.131 0.000 1.011 224 T CB 1.802 70.719 68.868 0.080 0.000 1.291 224 T HN 0.791 nan 8.240 nan 0.000 0.523 225 T N 0.231 114.845 114.554 0.100 0.000 2.792 225 T HA 0.658 5.008 4.350 0.000 0.000 0.303 225 T C -0.750 174.006 174.700 0.094 0.000 1.310 225 T CA -0.169 61.994 62.100 0.106 0.000 1.007 225 T CB 1.274 70.229 68.868 0.144 0.000 1.335 225 T HN 0.984 nan 8.240 nan 0.000 0.504 226 T N 1.229 115.843 114.554 0.099 0.000 2.918 226 T HA 0.483 4.833 4.350 0.000 0.000 0.283 226 T C 1.632 176.406 174.700 0.124 0.000 1.001 226 T CA -0.911 61.242 62.100 0.089 0.000 1.041 226 T CB 0.815 69.728 68.868 0.075 0.000 1.028 226 T HN 0.531 nan 8.240 nan 0.000 0.511 227 L N 1.027 122.314 121.223 0.108 0.000 2.017 227 L HA -0.127 4.213 4.340 0.000 0.000 0.208 227 L C 2.844 179.825 176.870 0.184 0.000 1.073 227 L CA 1.610 56.536 54.840 0.142 0.000 0.745 227 L CB -0.543 41.577 42.059 0.102 0.000 0.894 227 L HN 0.858 nan 8.230 nan 0.000 0.432 228 N N -0.411 118.364 118.700 0.125 0.000 2.069 228 N HA -0.228 4.512 4.740 0.000 0.000 0.191 228 N C 1.286 176.857 175.510 0.102 0.000 1.031 228 N CA 1.586 54.698 53.050 0.104 0.000 0.852 228 N CB 0.108 38.637 38.487 0.071 0.000 1.018 228 N HN 0.338 nan 8.380 nan 0.000 0.423 229 D N 0.048 120.511 120.400 0.105 0.000 2.178 229 D HA -0.139 4.501 4.640 0.000 0.000 0.202 229 D C 1.582 177.938 176.300 0.093 0.000 0.974 229 D CA 0.551 54.601 54.000 0.082 0.000 0.841 229 D CB -0.345 40.501 40.800 0.075 0.000 0.953 229 D HN 0.305 nan 8.370 nan 0.000 0.478 230 F N 2.155 122.123 119.950 0.030 0.000 2.113 230 F HA -0.144 4.383 4.527 0.000 0.000 0.297 230 F C 1.902 177.725 175.800 0.038 0.000 1.103 230 F CA 1.143 59.160 58.000 0.027 0.000 1.248 230 F CB -0.205 38.817 39.000 0.036 0.000 0.999 230 F HN -0.175 nan 8.300 nan 0.000 0.475 231 N N 1.005 119.762 118.700 0.094 0.000 2.223 231 N HA -0.166 4.574 4.740 0.000 0.000 0.185 231 N C 2.058 177.523 175.510 -0.075 0.000 1.016 231 N CA 1.524 54.581 53.050 0.012 0.000 0.863 231 N CB -0.559 38.016 38.487 0.147 0.000 0.983 231 N HN 0.383 nan 8.380 nan 0.000 0.429 232 L N 0.223 121.418 121.223 -0.045 0.000 2.046 232 L HA -0.127 4.213 4.340 0.000 0.000 0.208 232 L C 2.167 178.984 176.870 -0.087 0.000 1.077 232 L CA 0.844 55.657 54.840 -0.045 0.000 0.747 232 L CB -0.356 41.692 42.059 -0.018 0.000 0.896 232 L HN -0.013 nan 8.230 nan 0.000 0.432 233 V N -0.277 119.550 119.914 -0.146 0.000 2.302 233 V HA -0.165 3.955 4.120 0.000 0.000 0.243 233 V C 2.720 178.735 176.094 -0.131 0.000 1.036 233 V CA 1.584 63.809 62.300 -0.126 0.000 1.020 233 V CB -0.797 30.934 31.823 -0.154 0.000 0.657 233 V HN 0.425 nan 8.190 nan 0.000 0.453 234 A N -0.148 122.411 122.820 -0.435 0.000 1.908 234 A HA -0.282 4.038 4.320 0.000 0.000 0.218 234 A C 2.213 179.766 177.584 -0.051 0.000 1.181 234 A CA 2.432 54.220 52.037 -0.416 0.000 0.627 234 A CB -0.627 17.903 19.000 -0.784 0.000 0.818 234 A HN 0.518 nan 8.150 nan 0.000 0.445 235 M N -0.499 119.076 119.600 -0.042 0.000 2.446 235 M HA -0.159 4.322 4.480 0.000 0.000 0.263 235 M C 1.988 178.282 176.300 -0.010 0.000 1.066 235 M CA 1.804 57.121 55.300 0.028 0.000 1.087 235 M CB -0.226 32.383 32.600 0.016 0.000 1.406 235 M HN 0.523 nan 8.290 nan 0.000 0.459 236 K N 0.554 120.905 120.400 -0.082 0.000 2.217 236 K HA -0.131 4.189 4.320 0.000 0.000 0.202 236 K C 0.645 177.027 176.600 -0.363 0.000 1.051 236 K CA 1.594 57.736 56.287 -0.242 0.000 0.952 236 K CB -0.401 31.881 32.500 -0.363 0.000 0.736 236 K HN 0.337 nan 8.250 nan 0.000 0.453 237 Y N 0.887 121.161 120.300 -0.044 0.000 2.532 237 Y HA 0.245 4.795 4.550 0.000 0.000 0.283 237 Y C -0.081 175.923 175.900 0.174 0.000 1.181 237 Y CA -0.196 57.917 58.100 0.022 0.000 1.256 237 Y CB -0.415 37.991 38.460 -0.091 0.000 1.112 237 Y HN 0.219 nan 8.280 nan 0.000 0.521 238 N N -0.344 118.470 118.700 0.190 0.000 2.754 238 N HA -0.270 4.470 4.740 0.000 0.000 0.248 238 N C -1.343 174.305 175.510 0.230 0.000 1.093 238 N CA 0.316 53.462 53.050 0.161 0.000 0.699 238 N CB -1.665 36.881 38.487 0.098 0.000 1.016 238 N HN 0.279 nan 8.380 nan 0.000 0.552 239 Y N 0.739 121.068 120.300 0.048 0.000 2.352 239 Y HA 0.346 4.896 4.550 0.000 0.000 0.326 239 Y C 1.085 177.017 175.900 0.054 0.000 1.166 239 Y CA -0.960 57.171 58.100 0.052 0.000 1.182 239 Y CB 0.889 39.385 38.460 0.059 0.000 1.216 239 Y HN 0.160 nan 8.280 nan 0.000 0.474 240 E N 4.565 124.837 120.200 0.119 0.000 2.392 240 E HA 0.161 4.511 4.350 0.000 0.000 0.264 240 E C -2.490 174.226 176.600 0.193 0.000 1.024 240 E CA -1.733 54.733 56.400 0.110 0.000 0.903 240 E CB 0.538 30.263 29.700 0.041 0.000 0.963 240 E HN 0.266 nan 8.360 nan 0.000 0.432 241 P HA -0.039 nan 4.420 nan 0.000 0.265 241 P C -1.008 176.464 177.300 0.286 0.000 1.193 241 P CA -0.080 63.150 63.100 0.216 0.000 0.765 241 P CB 0.419 32.215 31.700 0.159 0.000 0.823 242 L N 4.263 125.693 121.223 0.345 0.000 2.305 242 L HA 0.457 4.797 4.340 0.000 0.000 0.281 242 L C 0.340 177.378 176.870 0.281 0.000 1.085 242 L CA 0.398 55.449 54.840 0.352 0.000 0.813 242 L CB 0.584 42.806 42.059 0.272 0.000 1.157 242 L HN 0.453 nan 8.230 nan 0.000 0.436 243 T N 0.577 115.304 114.554 0.288 0.000 2.949 243 T HA 0.323 4.673 4.350 0.000 0.000 0.287 243 T C 0.652 175.369 174.700 0.028 0.000 1.034 243 T CA -0.691 61.443 62.100 0.056 0.000 1.018 243 T CB 1.259 70.031 68.868 -0.160 0.000 1.135 243 T HN 0.586 nan 8.240 nan 0.000 0.532 244 Q N 0.292 120.092 119.800 0.001 0.000 2.170 244 Q HA -0.122 4.219 4.340 0.000 0.000 0.203 244 Q C 1.598 177.592 176.000 -0.009 0.000 0.976 244 Q CA 1.813 57.621 55.803 0.009 0.000 0.858 244 Q CB -0.438 28.304 28.738 0.007 0.000 0.907 244 Q HN 0.885 nan 8.270 nan 0.000 0.433 245 D N -0.319 120.034 120.400 -0.078 0.000 2.144 245 D HA -0.165 4.475 4.640 0.000 0.000 0.200 245 D C 1.679 177.967 176.300 -0.020 0.000 0.978 245 D CA 1.001 54.951 54.000 -0.083 0.000 0.833 245 D CB 0.171 40.874 40.800 -0.161 0.000 0.961 245 D HN 0.245 nan 8.370 nan 0.000 0.470 246 H N -0.471 118.624 119.070 0.042 0.000 2.353 246 H HA -0.041 4.515 4.556 0.000 0.000 0.300 246 H C 2.369 177.718 175.328 0.035 0.000 1.090 246 H CA 0.979 57.054 56.048 0.044 0.000 1.327 246 H CB -0.599 29.195 29.762 0.054 0.000 1.383 246 H HN 0.111 nan 8.280 nan 0.000 0.508 247 V N 1.411 121.411 119.914 0.143 0.000 2.332 247 V HA -0.235 3.885 4.120 0.000 0.000 0.248 247 V C 1.969 178.098 176.094 0.058 0.000 1.055 247 V CA 2.104 64.451 62.300 0.079 0.000 1.038 247 V CB -0.350 31.502 31.823 0.050 0.000 0.651 247 V HN 0.331 nan 8.190 nan 0.000 0.450 248 D N -0.199 120.233 120.400 0.052 0.000 2.144 248 D HA -0.109 4.531 4.640 0.000 0.000 0.199 248 D C 1.883 178.213 176.300 0.051 0.000 0.984 248 D CA 1.016 55.039 54.000 0.039 0.000 0.834 248 D CB -0.251 40.568 40.800 0.031 0.000 0.955 248 D HN 0.345 nan 8.370 nan 0.000 0.465 249 I N 0.428 121.047 120.570 0.082 0.000 2.454 249 I HA -0.157 4.013 4.170 0.000 0.000 0.254 249 I C 2.054 178.218 176.117 0.077 0.000 1.156 249 I CA 0.726 62.088 61.300 0.104 0.000 1.433 249 I CB -0.282 37.804 38.000 0.143 0.000 1.082 249 I HN 0.016 nan 8.210 nan 0.000 0.432 250 L N -0.250 120.996 121.223 0.038 0.000 2.599 250 L HA 0.071 4.411 4.340 0.000 0.000 0.230 250 L C 2.393 179.182 176.870 -0.135 0.000 1.141 250 L CA 0.379 55.185 54.840 -0.058 0.000 0.877 250 L CB -0.909 41.130 42.059 -0.033 0.000 1.009 250 L HN 0.308 nan 8.230 nan 0.000 0.447 251 G N 1.614 110.381 108.800 -0.054 0.000 2.529 251 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 251 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 251 G C -0.645 174.197 174.900 -0.097 0.000 1.177 251 G CA 0.792 45.856 45.100 -0.060 0.000 0.773 251 G HN 0.317 nan 8.290 nan 0.000 0.573 252 P HA -0.030 nan 4.420 nan 0.000 0.215 252 P C 2.066 179.271 177.300 -0.158 0.000 1.153 252 P CA 0.707 63.749 63.100 -0.098 0.000 0.853 252 P CB -0.106 31.548 31.700 -0.077 0.000 0.788 253 L N -1.332 119.733 121.223 -0.264 0.000 2.093 253 L HA -0.122 4.218 4.340 0.000 0.000 0.208 253 L C 2.575 179.139 176.870 -0.511 0.000 1.085 253 L CA 1.488 56.074 54.840 -0.423 0.000 0.755 253 L CB -1.028 40.630 42.059 -0.668 0.000 0.904 253 L HN 0.042 nan 8.230 nan 0.000 0.435 254 S N -0.208 115.181 115.700 -0.519 0.000 2.382 254 S HA -0.177 4.293 4.470 0.000 0.000 0.228 254 S C 2.101 176.665 174.600 -0.059 0.000 1.027 254 S CA 1.284 59.361 58.200 -0.205 0.000 0.991 254 S CB -0.042 63.102 63.200 -0.095 0.000 0.823 254 S HN 0.436 nan 8.310 nan 0.000 0.469 255 A N 0.647 123.417 122.820 -0.084 0.000 1.898 255 A HA -0.081 4.239 4.320 0.000 0.000 0.216 255 A C 2.147 179.709 177.584 -0.037 0.000 1.181 255 A CA 1.591 53.600 52.037 -0.046 0.000 0.620 255 A CB -0.856 18.116 19.000 -0.048 0.000 0.819 255 A HN 0.697 nan 8.150 nan 0.000 0.442 256 Q N -0.398 119.369 119.800 -0.055 0.000 2.124 256 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 256 Q C 1.945 177.941 176.000 -0.006 0.000 0.977 256 Q CA 2.124 57.905 55.803 -0.036 0.000 0.850 256 Q CB -0.131 28.578 28.738 -0.049 0.000 0.901 256 Q HN 0.780 nan 8.270 nan 0.000 0.429 257 T N -4.992 109.579 114.554 0.027 0.000 3.044 257 T HA 0.267 4.617 4.350 0.000 0.000 0.250 257 T C 1.229 175.955 174.700 0.044 0.000 1.081 257 T CA 0.523 62.659 62.100 0.061 0.000 1.040 257 T CB 0.568 69.537 68.868 0.169 0.000 0.962 257 T HN 0.452 nan 8.240 nan 0.000 0.506 258 G N 1.659 110.482 108.800 0.038 0.000 2.153 258 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 258 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 258 G C -0.017 174.906 174.900 0.038 0.000 0.994 258 G CA 0.288 45.402 45.100 0.023 0.000 0.698 258 G HN 0.675 nan 8.290 nan 0.000 0.521 259 I N 1.353 121.983 120.570 0.099 0.000 2.330 259 I HA 0.558 4.728 4.170 0.000 0.000 0.289 259 I C 0.976 177.184 176.117 0.153 0.000 1.001 259 I CA -0.584 60.774 61.300 0.096 0.000 1.193 259 I CB 1.521 39.558 38.000 0.062 0.000 1.345 259 I HN 0.274 nan 8.210 nan 0.000 0.461 260 A N 5.624 128.492 122.820 0.079 0.000 2.531 260 A HA 0.161 4.481 4.320 0.000 0.000 0.236 260 A C 1.361 179.011 177.584 0.110 0.000 1.062 260 A CA -0.235 51.849 52.037 0.078 0.000 0.760 260 A CB 0.457 19.480 19.000 0.038 0.000 0.995 260 A HN 0.658 nan 8.150 nan 0.000 0.501 261 V N 2.995 122.984 119.914 0.125 0.000 2.324 261 V HA -0.287 3.833 4.120 0.000 0.000 0.250 261 V C 2.371 178.475 176.094 0.016 0.000 1.060 261 V CA 2.418 64.794 62.300 0.127 0.000 1.042 261 V CB -0.911 30.962 31.823 0.083 0.000 0.650 261 V HN 0.818 nan 8.190 nan 0.000 0.450 262 L N -0.316 120.908 121.223 0.003 0.000 2.275 262 L HA -0.146 4.195 4.340 0.000 0.000 0.215 262 L C 2.179 179.045 176.870 -0.006 0.000 1.119 262 L CA 1.137 55.964 54.840 -0.022 0.000 0.790 262 L CB -0.615 41.450 42.059 0.010 0.000 0.919 262 L HN 0.360 nan 8.230 nan 0.000 0.443 263 D N -0.460 119.944 120.400 0.007 0.000 2.149 263 D HA -0.181 4.459 4.640 0.000 0.000 0.201 263 D C 2.027 178.314 176.300 -0.022 0.000 0.972 263 D CA 1.009 55.013 54.000 0.007 0.000 0.835 263 D CB -0.000 40.798 40.800 -0.002 0.000 0.966 263 D HN 0.140 nan 8.370 nan 0.000 0.476 264 M N 0.039 119.601 119.600 -0.063 0.000 2.175 264 M HA -0.065 4.415 4.480 0.000 0.000 0.264 264 M C 1.791 178.032 176.300 -0.099 0.000 1.063 264 M CA 1.116 56.335 55.300 -0.134 0.000 1.119 264 M CB -0.357 32.067 32.600 -0.293 0.000 1.377 264 M HN 0.009 nan 8.290 nan 0.000 0.415 265 C N -0.057 119.162 119.300 -0.134 0.000 2.425 265 C HA -0.043 4.417 4.460 0.000 0.000 0.277 265 C C 2.864 177.899 174.990 0.075 0.000 1.280 265 C CA 0.889 59.777 59.018 -0.216 0.000 1.744 265 C CB -1.768 25.667 27.740 -0.508 0.000 1.989 265 C HN 0.706 nan 8.230 nan 0.000 0.491 266 A N 0.526 123.386 122.820 0.066 0.000 1.902 266 A HA 0.048 4.369 4.320 0.000 0.000 0.217 266 A C 2.369 180.007 177.584 0.090 0.000 1.181 266 A CA 2.077 54.180 52.037 0.110 0.000 0.623 266 A CB -0.871 18.202 19.000 0.121 0.000 0.818 266 A HN 0.564 nan 8.150 nan 0.000 0.443 267 A N -0.464 122.392 122.820 0.061 0.000 1.902 267 A HA -0.038 4.282 4.320 0.000 0.000 0.217 267 A C 2.207 179.801 177.584 0.015 0.000 1.181 267 A CA 1.433 53.505 52.037 0.059 0.000 0.623 267 A CB -0.605 18.454 19.000 0.098 0.000 0.818 267 A HN 0.515 nan 8.150 nan 0.000 0.443 268 L N -0.695 120.535 121.223 0.012 0.000 2.046 268 L HA -0.212 4.128 4.340 0.000 0.000 0.208 268 L C 2.580 179.441 176.870 -0.015 0.000 1.077 268 L CA 2.195 57.034 54.840 -0.002 0.000 0.747 268 L CB -0.372 41.761 42.059 0.123 0.000 0.896 268 L HN 0.512 nan 8.230 nan 0.000 0.432 269 K N -0.305 120.143 120.400 0.080 0.000 2.020 269 K HA -0.253 4.067 4.320 0.000 0.000 0.212 269 K C 1.975 178.525 176.600 -0.084 0.000 1.050 269 K CA 1.814 58.095 56.287 -0.011 0.000 0.929 269 K CB 0.015 32.566 32.500 0.083 0.000 0.714 269 K HN 0.218 nan 8.250 nan 0.000 0.443 270 E N 0.716 120.897 120.200 -0.033 0.000 2.110 270 E HA -0.168 4.182 4.350 0.000 0.000 0.193 270 E C 2.069 178.639 176.600 -0.050 0.000 0.988 270 E CA 0.923 57.306 56.400 -0.030 0.000 0.804 270 E CB -0.146 29.564 29.700 0.017 0.000 0.745 270 E HN 0.379 nan 8.360 nan 0.000 0.458 271 L N 0.122 121.298 121.223 -0.078 0.000 2.093 271 L HA -0.148 4.192 4.340 0.000 0.000 0.208 271 L C 2.479 179.243 176.870 -0.178 0.000 1.085 271 L CA 0.708 55.494 54.840 -0.090 0.000 0.755 271 L CB -0.302 41.674 42.059 -0.138 0.000 0.904 271 L HN 0.120 nan 8.230 nan 0.000 0.435 272 L N -1.055 119.966 121.223 -0.337 0.000 2.109 272 L HA -0.179 4.161 4.340 0.000 0.000 0.207 272 L C 2.519 179.024 176.870 -0.609 0.000 1.086 272 L CA 1.167 55.588 54.840 -0.698 0.000 0.760 272 L CB -0.344 41.050 42.059 -1.109 0.000 0.910 272 L HN 0.325 nan 8.230 nan 0.000 0.437 273 Q N -0.575 119.051 119.800 -0.290 0.000 2.269 273 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 273 Q C 1.264 177.258 176.000 -0.009 0.000 0.946 273 Q CA 0.736 56.505 55.803 -0.056 0.000 0.877 273 Q CB 0.207 28.937 28.738 -0.013 0.000 0.963 273 Q HN 0.481 nan 8.270 nan 0.000 0.472 274 N N -0.583 118.103 118.700 -0.023 0.000 2.250 274 N HA 0.131 4.872 4.740 0.000 0.000 0.190 274 N C 0.477 176.009 175.510 0.037 0.000 1.116 274 N CA 0.959 54.021 53.050 0.021 0.000 0.881 274 N CB 1.372 39.884 38.487 0.042 0.000 1.006 274 N HN 0.206 nan 8.380 nan 0.000 0.491 275 G N 1.293 110.102 108.800 0.016 0.000 2.828 275 G HA2 -0.271 3.689 3.960 0.000 0.000 0.463 275 G HA3 -0.271 3.689 3.960 0.000 0.000 0.463 275 G C 0.472 175.444 174.900 0.120 0.000 1.394 275 G CA -0.011 45.116 45.100 0.046 0.000 0.862 275 G HN 0.132 nan 8.290 nan 0.000 0.540 276 M N 0.344 120.034 119.600 0.150 0.000 2.502 276 M HA 0.162 4.642 4.480 0.000 0.000 0.243 276 M C 1.108 177.475 176.300 0.111 0.000 1.130 276 M CA 0.795 56.250 55.300 0.258 0.000 1.055 276 M CB -0.308 32.459 32.600 0.278 0.000 1.457 276 M HN 0.688 nan 8.290 nan 0.000 0.488 277 N N 1.278 120.013 118.700 0.058 0.000 2.738 277 N HA -0.192 4.548 4.740 0.000 0.000 0.249 277 N C 0.705 176.187 175.510 -0.046 0.000 1.047 277 N CA -0.058 52.991 53.050 -0.001 0.000 0.707 277 N CB -1.204 37.272 38.487 -0.019 0.000 0.937 277 N HN 0.709 nan 8.380 nan 0.000 0.545 278 G N -0.720 108.070 108.800 -0.017 0.000 2.220 278 G HA2 -0.398 3.563 3.960 0.000 0.000 0.269 278 G HA3 -0.398 3.563 3.960 0.000 0.000 0.269 278 G C 0.363 175.225 174.900 -0.064 0.000 0.977 278 G CA 0.903 45.984 45.100 -0.031 0.000 0.634 278 G HN 0.521 nan 8.290 nan 0.000 0.539 279 R N 0.544 120.967 120.500 -0.128 0.000 2.583 279 R HA 0.576 4.917 4.340 0.000 0.000 0.268 279 R C 0.634 176.943 176.300 0.016 0.000 1.101 279 R CA 0.536 56.501 56.100 -0.224 0.000 1.180 279 R CB 0.532 30.380 30.300 -0.754 0.000 1.128 279 R HN 0.454 nan 8.270 nan 0.000 0.568 280 T N -2.057 112.546 114.554 0.081 0.000 2.916 280 T HA 0.628 4.978 4.350 0.000 0.000 0.292 280 T C -0.085 174.853 174.700 0.398 0.000 1.055 280 T CA -0.831 61.406 62.100 0.228 0.000 1.009 280 T CB 1.192 70.149 68.868 0.148 0.000 1.118 280 T HN 0.372 nan 8.240 nan 0.000 0.497 281 I N 2.664 123.438 120.570 0.340 0.000 2.410 281 I HA 0.340 4.510 4.170 0.000 0.000 0.286 281 I C 0.226 176.375 176.117 0.052 0.000 1.009 281 I CA -1.028 60.376 61.300 0.174 0.000 1.111 281 I CB 1.490 39.430 38.000 -0.100 0.000 1.262 281 I HN 0.784 nan 8.210 nan 0.000 0.443 282 L N 6.665 127.876 121.223 -0.020 0.000 3.717 282 L HA -0.290 4.050 4.340 0.000 0.000 0.414 282 L C 1.188 178.154 176.870 0.161 0.000 1.228 282 L CA 0.789 55.628 54.840 -0.001 0.000 0.918 282 L CB -1.522 40.430 42.059 -0.179 0.000 1.865 282 L HN 1.150 nan 8.230 nan 0.000 0.922 283 G N -0.887 108.008 108.800 0.158 0.000 2.168 283 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 283 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 283 G C 0.226 175.241 174.900 0.192 0.000 0.977 283 G CA 0.707 45.901 45.100 0.156 0.000 0.659 283 G HN 0.719 nan 8.290 nan 0.000 0.533 284 S N -0.834 115.032 115.700 0.277 0.000 2.537 284 S HA 0.681 5.151 4.470 0.000 0.000 0.301 284 S C 1.467 176.214 174.600 0.245 0.000 1.092 284 S CA 0.837 59.202 58.200 0.276 0.000 1.048 284 S CB 1.538 64.970 63.200 0.386 0.000 1.053 284 S HN 0.992 nan 8.310 nan 0.000 0.501 285 T N 1.500 116.149 114.554 0.158 0.000 3.060 285 T HA 0.289 4.639 4.350 0.000 0.000 0.249 285 T C 0.760 175.529 174.700 0.116 0.000 1.079 285 T CA 0.065 62.245 62.100 0.132 0.000 1.013 285 T CB -0.802 68.116 68.868 0.083 0.000 0.975 285 T HN 0.671 nan 8.240 nan 0.000 0.518 286 I N -1.918 118.702 120.570 0.084 0.000 3.108 286 I HA 0.616 4.786 4.170 0.000 0.000 0.312 286 I C -1.000 175.059 176.117 -0.097 0.000 1.095 286 I CA -2.112 59.194 61.300 0.010 0.000 1.000 286 I CB 1.912 39.887 38.000 -0.042 0.000 1.229 286 I HN -0.197 nan 8.210 nan 0.000 0.454 287 L N 3.239 124.381 121.223 -0.135 0.000 2.282 287 L HA 0.327 4.667 4.340 0.000 0.000 0.287 287 L C 0.084 176.616 176.870 -0.565 0.000 1.075 287 L CA -0.443 54.218 54.840 -0.298 0.000 0.839 287 L CB 0.053 42.128 42.059 0.027 0.000 1.219 287 L HN 0.531 nan 8.230 nan 0.000 0.434 288 E N 3.186 122.632 120.200 -1.258 0.000 2.414 288 E HA -0.037 4.313 4.350 0.000 0.000 0.263 288 E C 0.182 176.498 176.600 -0.474 0.000 1.000 288 E CA 0.219 56.092 56.400 -0.878 0.000 0.914 288 E CB 1.128 30.133 29.700 -1.158 0.000 0.948 288 E HN 0.545 nan 8.360 nan 0.000 0.444 289 D N 1.392 121.623 120.400 -0.282 0.000 2.563 289 D HA -0.014 4.626 4.640 0.000 0.000 0.237 289 D C 0.013 176.216 176.300 -0.161 0.000 1.282 289 D CA -0.036 53.855 54.000 -0.182 0.000 0.816 289 D CB 0.230 40.894 40.800 -0.227 0.000 1.066 289 D HN 0.301 nan 8.370 nan 0.000 0.501 290 E N 0.250 120.317 120.200 -0.221 0.000 2.585 290 E HA 0.179 4.529 4.350 0.000 0.000 0.206 290 E C -0.795 175.550 176.600 -0.425 0.000 1.007 290 E CA -0.308 55.900 56.400 -0.320 0.000 1.028 290 E CB 0.392 29.849 29.700 -0.405 0.000 1.087 290 E HN 0.192 nan 8.360 nan 0.000 0.455 291 F N 1.205 121.156 119.950 0.002 0.000 2.460 291 F HA 0.152 4.679 4.527 0.000 0.000 0.341 291 F C 0.946 176.818 175.800 0.120 0.000 1.130 291 F CA -0.897 57.175 58.000 0.118 0.000 0.962 291 F CB 1.559 40.724 39.000 0.275 0.000 1.171 291 F HN -0.186 nan 8.300 nan 0.000 0.436 292 T N 0.303 115.022 114.554 0.275 0.000 2.847 292 T HA 0.305 4.655 4.350 0.000 0.000 0.279 292 T C -2.054 172.819 174.700 0.288 0.000 0.984 292 T CA -1.949 60.286 62.100 0.225 0.000 0.988 292 T CB 1.582 70.556 68.868 0.177 0.000 1.040 292 T HN 0.212 nan 8.240 nan 0.000 0.528 293 P HA -0.008 nan 4.420 nan 0.000 0.218 293 P C 1.003 178.490 177.300 0.311 0.000 1.148 293 P CA 0.834 64.082 63.100 0.245 0.000 0.822 293 P CB -0.105 31.729 31.700 0.223 0.000 0.784 294 F N 0.089 120.116 119.950 0.128 0.000 2.206 294 F HA -0.113 4.415 4.527 0.000 0.000 0.298 294 F C 1.934 177.839 175.800 0.174 0.000 1.090 294 F CA 1.344 59.431 58.000 0.146 0.000 1.323 294 F CB -0.952 38.145 39.000 0.161 0.000 1.028 294 F HN -0.092 nan 8.300 nan 0.000 0.492 295 D N -0.251 120.375 120.400 0.377 0.000 2.144 295 D HA -0.130 4.510 4.640 0.000 0.000 0.199 295 D C 2.543 179.047 176.300 0.340 0.000 0.984 295 D CA 1.120 55.309 54.000 0.315 0.000 0.834 295 D CB -0.550 40.478 40.800 0.379 0.000 0.955 295 D HN 0.106 nan 8.370 nan 0.000 0.465 296 V N 0.856 120.985 119.914 0.358 0.000 2.295 296 V HA -0.200 3.920 4.120 0.000 0.000 0.246 296 V C 2.696 178.924 176.094 0.224 0.000 1.049 296 V CA 1.058 63.563 62.300 0.343 0.000 1.024 296 V CB -0.478 31.446 31.823 0.169 0.000 0.648 296 V HN 0.054 nan 8.190 nan 0.000 0.447 297 V N 0.201 120.181 119.914 0.110 0.000 2.407 297 V HA -0.265 3.855 4.120 0.000 0.000 0.248 297 V C 2.543 178.660 176.094 0.039 0.000 1.055 297 V CA 2.350 64.664 62.300 0.023 0.000 1.049 297 V CB -0.867 30.898 31.823 -0.097 0.000 0.662 297 V HN 0.532 nan 8.190 nan 0.000 0.455 298 R N -0.083 120.461 120.500 0.075 0.000 2.073 298 R HA -0.230 4.110 4.340 0.000 0.000 0.234 298 R C 2.396 178.724 176.300 0.046 0.000 1.134 298 R CA 2.164 58.311 56.100 0.080 0.000 0.952 298 R CB -0.241 30.134 30.300 0.125 0.000 0.850 298 R HN 0.590 nan 8.270 nan 0.000 0.433 299 Q N -0.637 119.191 119.800 0.047 0.000 2.096 299 Q HA -0.095 4.245 4.340 0.000 0.000 0.197 299 Q C 2.118 178.134 176.000 0.027 0.000 0.964 299 Q CA 1.494 57.271 55.803 -0.043 0.000 0.838 299 Q CB 0.120 28.675 28.738 -0.306 0.000 0.906 299 Q HN 0.475 nan 8.270 nan 0.000 0.444 300 C N 0.248 119.627 119.300 0.132 0.000 2.435 300 C HA -0.060 4.400 4.460 0.000 0.000 0.279 300 C C 2.867 177.884 174.990 0.045 0.000 1.321 300 C CA 1.219 60.306 59.018 0.116 0.000 1.752 300 C CB -0.806 27.008 27.740 0.123 0.000 1.959 300 C HN 0.667 nan 8.230 nan 0.000 0.500 301 S N -0.466 115.248 115.700 0.024 0.000 2.524 301 S HA 0.318 4.788 4.470 0.000 0.000 0.216 301 S C 1.366 175.957 174.600 -0.014 0.000 0.987 301 S CA 0.980 59.178 58.200 -0.003 0.000 0.909 301 S CB -0.214 62.974 63.200 -0.020 0.000 0.781 301 S HN 1.139 nan 8.310 nan 0.000 0.521 302 G N 1.326 110.120 108.800 -0.011 0.000 2.225 302 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 302 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 302 G C -0.036 174.833 174.900 -0.052 0.000 1.060 302 G CA -0.041 45.046 45.100 -0.022 0.000 0.833 302 G HN 0.765 nan 8.290 nan 0.000 0.498 303 V N 0.895 120.766 119.914 -0.070 0.000 2.788 303 V HA 0.463 4.583 4.120 0.000 0.000 0.307 303 V C 1.285 177.171 176.094 -0.346 0.000 1.069 303 V CA 0.884 63.072 62.300 -0.186 0.000 1.173 303 V CB 0.824 32.549 31.823 -0.164 0.000 0.925 303 V HN 0.969 nan 8.190 nan 0.000 0.492 304 T N 1.588 115.850 114.554 -0.488 0.000 2.942 304 T HA 0.845 5.195 4.350 0.000 0.000 0.289 304 T C -0.880 173.319 174.700 -0.836 0.000 1.044 304 T CA -0.611 61.206 62.100 -0.473 0.000 1.023 304 T CB 1.818 70.588 68.868 -0.163 0.000 1.123 304 T HN 0.246 nan 8.240 nan 0.000 0.512 305 F N 0.000 119.991 119.950 0.068 0.000 2.286 305 F HA 0.000 4.527 4.527 0.000 0.000 0.279 305 F CA 0.000 58.023 58.000 0.038 0.000 1.383 305 F CB 0.000 39.059 39.000 0.099 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574