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 1wof_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 0.000 177.311 177.300 0.018 0.000 1.155 -3 P CA 0.000 63.108 63.100 0.014 0.000 0.800 -3 P CB 0.000 31.708 31.700 0.014 0.000 0.726 -2 L N -0.105 121.136 121.223 0.030 0.000 2.395 -2 L HA 0.428 4.768 4.340 0.000 0.000 0.218 -2 L C 1.002 177.888 176.870 0.027 0.000 1.130 -2 L CA 1.137 55.994 54.840 0.027 0.000 0.826 -2 L CB -0.404 41.681 42.059 0.043 0.000 0.941 -2 L HN 0.433 nan 8.230 nan 0.000 0.451 -1 G N -1.175 107.643 108.800 0.030 0.000 2.381 -1 G HA2 -0.163 3.798 3.960 0.000 0.000 0.672 -1 G HA3 -0.163 3.798 3.960 0.000 0.000 0.672 -1 G C 0.284 175.207 174.900 0.038 0.000 1.324 -1 G CA -0.173 44.944 45.100 0.029 0.000 0.975 -1 G HN 0.024 nan 8.290 nan 0.000 0.593 0 S N -0.886 114.836 115.700 0.035 0.000 2.558 0 S HA 0.134 4.604 4.470 0.000 0.000 0.217 0 S C 2.516 177.149 174.600 0.054 0.000 0.975 0 S CA 1.493 59.717 58.200 0.041 0.000 0.912 0 S CB -0.232 62.987 63.200 0.033 0.000 0.776 0 S HN 2.165 nan 8.310 nan 0.000 0.526 1 S N 2.009 117.742 115.700 0.055 0.000 2.456 1 S HA 0.280 4.750 4.470 0.000 0.000 0.232 1 S C 1.289 175.946 174.600 0.096 0.000 1.046 1 S CA 0.721 58.962 58.200 0.067 0.000 1.175 1 S CB -1.556 61.679 63.200 0.059 0.000 1.129 1 S HN 1.735 nan 8.310 nan 0.000 0.420 2 G N -0.489 108.382 108.800 0.118 0.000 2.333 2 G HA2 0.306 4.266 3.960 0.000 0.000 0.330 2 G HA3 0.306 4.266 3.960 0.000 0.000 0.330 2 G C -1.080 173.960 174.900 0.234 0.000 1.465 2 G CA -0.800 44.405 45.100 0.174 0.000 0.996 2 G HN 0.363 nan 8.290 nan 0.000 0.655 3 F N 2.015 121.982 119.950 0.029 0.000 2.590 3 F HA 0.343 4.870 4.527 0.000 0.000 0.389 3 F C 1.448 177.319 175.800 0.117 0.000 1.049 3 F CA -0.059 57.916 58.000 -0.043 0.000 1.199 3 F CB 0.545 39.352 39.000 -0.323 0.000 1.058 3 F HN 0.200 nan 8.300 nan 0.000 0.556 4 R N 4.595 125.082 120.500 -0.022 0.000 2.308 4 R HA 0.156 4.496 4.340 0.000 0.000 0.305 4 R C -0.029 176.387 176.300 0.193 0.000 1.053 4 R CA -0.592 55.556 56.100 0.079 0.000 0.957 4 R CB 0.822 31.111 30.300 -0.017 0.000 1.022 4 R HN 0.547 nan 8.270 nan 0.000 0.461 5 K N 3.953 124.509 120.400 0.260 0.000 2.095 5 K HA 0.135 4.455 4.320 0.000 0.000 0.258 5 K C 0.243 176.848 176.600 0.007 0.000 1.120 5 K CA 0.268 56.632 56.287 0.128 0.000 1.026 5 K CB 0.235 32.682 32.500 -0.089 0.000 1.256 5 K HN 0.274 nan 8.250 nan 0.000 0.360 6 M N 2.090 121.687 119.600 -0.006 0.000 2.211 6 M HA 0.219 4.699 4.480 0.000 0.000 0.356 6 M C 0.224 176.427 176.300 -0.161 0.000 1.216 6 M CA -0.248 55.001 55.300 -0.086 0.000 1.134 6 M CB 1.352 33.880 32.600 -0.120 0.000 1.564 6 M HN 0.476 nan 8.290 nan 0.000 0.463 7 A N 3.069 125.809 122.820 -0.134 0.000 2.294 7 A HA 0.763 5.083 4.320 0.000 0.000 0.330 7 A C -0.782 176.706 177.584 -0.162 0.000 1.133 7 A CA -0.628 51.313 52.037 -0.160 0.000 0.836 7 A CB 0.524 19.480 19.000 -0.074 0.000 1.190 7 A HN 0.685 nan 8.150 nan 0.000 0.492 8 F N 0.768 120.625 119.950 -0.155 0.000 2.506 8 F HA 0.321 4.848 4.527 0.000 0.000 0.351 8 F C -1.648 174.154 175.800 0.003 0.000 1.136 8 F CA -1.051 56.859 58.000 -0.150 0.000 1.298 8 F CB 0.090 38.936 39.000 -0.258 0.000 1.145 8 F HN 0.311 nan 8.300 nan 0.000 0.593 9 P HA -0.018 nan 4.420 nan 0.000 0.262 9 P C 0.104 177.539 177.300 0.225 0.000 1.182 9 P CA 0.346 63.554 63.100 0.179 0.000 0.761 9 P CB 0.578 32.380 31.700 0.170 0.000 0.795 10 S N 1.271 117.088 115.700 0.195 0.000 2.575 10 S HA 0.057 4.528 4.470 0.000 0.000 0.215 10 S C 2.067 176.678 174.600 0.020 0.000 0.966 10 S CA 0.354 58.660 58.200 0.177 0.000 0.911 10 S CB -0.763 62.561 63.200 0.207 0.000 0.780 10 S HN 0.479 nan 8.310 nan 0.000 0.514 11 G N 2.892 111.711 108.800 0.031 0.000 2.574 11 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 11 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 11 G C 1.470 176.343 174.900 -0.044 0.000 1.173 11 G CA 1.078 46.180 45.100 0.003 0.000 0.772 11 G HN 0.576 nan 8.290 nan 0.000 0.585 12 K N -0.290 120.061 120.400 -0.081 0.000 2.147 12 K HA 0.008 4.328 4.320 0.000 0.000 0.205 12 K C 2.509 179.018 176.600 -0.153 0.000 1.049 12 K CA 0.994 57.213 56.287 -0.114 0.000 0.936 12 K CB -0.098 32.321 32.500 -0.136 0.000 0.722 12 K HN 0.299 nan 8.250 nan 0.000 0.446 13 V N 1.254 121.012 119.914 -0.259 0.000 2.535 13 V HA -0.132 3.989 4.120 0.000 0.000 0.246 13 V C 1.749 177.789 176.094 -0.090 0.000 1.045 13 V CA 1.358 63.516 62.300 -0.237 0.000 1.058 13 V CB -0.259 31.212 31.823 -0.587 0.000 0.689 13 V HN 0.276 nan 8.190 nan 0.000 0.461 14 E N 0.947 121.108 120.200 -0.064 0.000 2.118 14 E HA -0.177 4.173 4.350 0.000 0.000 0.195 14 E C 2.202 178.803 176.600 0.001 0.000 0.992 14 E CA 1.286 57.681 56.400 -0.008 0.000 0.804 14 E CB -0.423 29.283 29.700 0.011 0.000 0.741 14 E HN 0.631 nan 8.360 nan 0.000 0.458 15 G N -0.091 108.698 108.800 -0.020 0.000 2.625 15 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 15 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 15 G C 1.172 176.059 174.900 -0.022 0.000 1.132 15 G CA 0.488 45.575 45.100 -0.021 0.000 0.782 15 G HN 0.291 nan 8.290 nan 0.000 0.538 16 C N 0.416 119.712 119.300 -0.007 0.000 3.183 16 C HA 0.444 4.905 4.460 0.000 0.000 0.285 16 C C 0.525 175.561 174.990 0.078 0.000 1.313 16 C CA -0.854 58.172 59.018 0.012 0.000 1.711 16 C CB -0.633 27.081 27.740 -0.044 0.000 2.135 16 C HN 0.236 nan 8.230 nan 0.000 0.651 17 M N 2.456 122.092 119.600 0.061 0.000 2.185 17 M HA 0.462 4.943 4.480 0.000 0.000 0.357 17 M C -0.065 176.283 176.300 0.081 0.000 1.260 17 M CA 0.242 55.572 55.300 0.050 0.000 1.124 17 M CB 0.409 33.024 32.600 0.025 0.000 1.600 17 M HN 0.212 nan 8.290 nan 0.000 0.467 18 V N 1.276 121.216 119.914 0.044 0.000 3.167 18 V HA 0.666 4.786 4.120 0.000 0.000 0.310 18 V C -0.929 175.146 176.094 -0.031 0.000 1.207 18 V CA -1.035 61.268 62.300 0.006 0.000 1.059 18 V CB 2.136 33.921 31.823 -0.063 0.000 1.079 18 V HN 0.865 nan 8.190 nan 0.000 0.446 19 Q N 0.603 120.377 119.800 -0.043 0.000 2.282 19 Q HA 0.740 5.081 4.340 0.000 0.000 0.260 19 Q C -1.772 174.196 176.000 -0.054 0.000 0.964 19 Q CA -0.647 55.135 55.803 -0.035 0.000 0.880 19 Q CB 2.107 30.837 28.738 -0.012 0.000 1.286 19 Q HN 0.798 nan 8.270 nan 0.000 0.445 20 V N 3.297 123.186 119.914 -0.043 0.000 2.444 20 V HA 0.455 4.575 4.120 0.000 0.000 0.294 20 V C -0.596 175.497 176.094 -0.001 0.000 1.022 20 V CA -0.570 61.714 62.300 -0.028 0.000 0.850 20 V CB 1.943 33.743 31.823 -0.037 0.000 0.992 20 V HN 0.846 nan 8.190 nan 0.000 0.426 21 T N 3.462 118.021 114.554 0.009 0.000 2.824 21 T HA 0.362 4.713 4.350 0.000 0.000 0.282 21 T C -0.792 173.885 174.700 -0.039 0.000 0.993 21 T CA -0.322 61.773 62.100 -0.009 0.000 0.967 21 T CB 1.338 70.196 68.868 -0.017 0.000 0.960 21 T HN 0.742 nan 8.240 nan 0.000 0.441 22 C N 4.136 123.386 119.300 -0.082 0.000 2.437 22 C HA 0.719 5.179 4.460 0.000 0.000 0.307 22 C C 1.362 176.259 174.990 -0.155 0.000 1.093 22 C CA 0.831 59.719 59.018 -0.217 0.000 1.463 22 C CB -1.503 26.065 27.740 -0.287 0.000 1.926 22 C HN 1.236 nan 8.230 nan 0.000 0.420 23 G N 4.731 113.446 108.800 -0.143 0.000 2.720 23 G HA2 -0.312 3.648 3.960 0.000 0.000 0.293 23 G HA3 -0.312 3.648 3.960 0.000 0.000 0.293 23 G C 0.999 175.864 174.900 -0.059 0.000 1.256 23 G CA 1.003 46.045 45.100 -0.097 0.000 0.974 23 G HN 1.221 nan 8.290 nan 0.000 0.551 24 T N 0.727 115.256 114.554 -0.042 0.000 3.044 24 T HA 0.430 4.781 4.350 0.000 0.000 0.260 24 T C 0.699 175.395 174.700 -0.007 0.000 1.019 24 T CA 1.544 63.631 62.100 -0.021 0.000 0.921 24 T CB -0.111 68.748 68.868 -0.015 0.000 1.053 24 T HN 0.660 nan 8.240 nan 0.000 0.533 25 T N 2.608 117.156 114.554 -0.010 0.000 2.727 25 T HA 0.461 4.812 4.350 0.000 0.000 0.298 25 T C -0.437 174.270 174.700 0.011 0.000 0.942 25 T CA -0.070 62.038 62.100 0.013 0.000 0.997 25 T CB 1.114 69.997 68.868 0.025 0.000 0.917 25 T HN 0.097 nan 8.240 nan 0.000 0.487 26 T N 5.170 119.740 114.554 0.026 0.000 2.807 26 T HA 0.707 5.057 4.350 0.000 0.000 0.279 26 T C -0.527 174.191 174.700 0.031 0.000 0.993 26 T CA -0.686 61.427 62.100 0.022 0.000 0.970 26 T CB 0.837 69.720 68.868 0.025 0.000 0.950 26 T HN 0.492 nan 8.240 nan 0.000 0.441 27 L N 1.007 122.232 121.223 0.004 0.000 2.656 27 L HA 0.731 5.071 4.340 0.000 0.000 0.252 27 L C -0.917 175.926 176.870 -0.044 0.000 1.129 27 L CA -1.166 53.666 54.840 -0.014 0.000 0.962 27 L CB 0.667 42.700 42.059 -0.044 0.000 1.565 27 L HN 0.292 nan 8.230 nan 0.000 0.389 28 N N -0.355 118.297 118.700 -0.079 0.000 2.492 28 N HA 0.701 5.441 4.740 0.000 0.000 0.289 28 N C -0.607 174.837 175.510 -0.110 0.000 1.133 28 N CA 0.040 53.039 53.050 -0.085 0.000 0.961 28 N CB 1.882 40.312 38.487 -0.094 0.000 1.186 28 N HN 0.995 nan 8.380 nan 0.000 0.493 29 G N 0.108 108.855 108.800 -0.089 0.000 2.533 29 G HA2 0.532 4.492 3.960 0.000 0.000 0.304 29 G HA3 0.532 4.492 3.960 0.000 0.000 0.304 29 G C -1.247 173.616 174.900 -0.060 0.000 1.263 29 G CA -0.541 44.502 45.100 -0.094 0.000 0.964 29 G HN 0.389 nan 8.290 nan 0.000 0.479 30 L N 1.485 122.678 121.223 -0.051 0.000 2.280 30 L HA 0.427 4.767 4.340 0.000 0.000 0.287 30 L C -1.218 175.713 176.870 0.103 0.000 1.023 30 L CA -0.916 53.887 54.840 -0.061 0.000 0.819 30 L CB 1.181 43.092 42.059 -0.247 0.000 1.212 30 L HN 0.626 nan 8.230 nan 0.000 0.420 31 W N 7.994 129.225 121.300 -0.115 0.000 2.283 31 W HA 0.513 5.173 4.660 0.000 0.000 0.317 31 W C -1.673 174.788 176.519 -0.097 0.000 1.042 31 W CA -1.117 56.175 57.345 -0.087 0.000 1.348 31 W CB 0.602 30.017 29.460 -0.075 0.000 1.216 31 W HN 0.250 nan 8.180 nan 0.000 0.404 32 L N 8.070 129.364 121.223 0.118 0.000 2.376 32 L HA 0.265 4.605 4.340 0.000 0.000 0.275 32 L C 0.493 177.370 176.870 0.011 0.000 0.987 32 L CA -0.795 53.979 54.840 -0.110 0.000 0.828 32 L CB 1.675 43.562 42.059 -0.287 0.000 1.249 32 L HN 0.408 nan 8.230 nan 0.000 0.409 33 D N 1.810 122.156 120.400 -0.090 0.000 3.452 33 D HA -0.268 4.373 4.640 0.000 0.000 0.164 33 D C 0.256 176.606 176.300 0.084 0.000 1.074 33 D CA 2.119 56.111 54.000 -0.013 0.000 1.069 33 D CB -0.143 40.709 40.800 0.088 0.000 0.527 33 D HN 0.937 nan 8.370 nan 0.000 0.558 34 D N 0.577 121.057 120.400 0.134 0.000 2.706 34 D HA 0.205 4.845 4.640 0.000 0.000 0.236 34 D C -0.452 175.919 176.300 0.119 0.000 1.231 34 D CA 0.001 54.117 54.000 0.194 0.000 0.828 34 D CB -0.205 40.660 40.800 0.109 0.000 1.015 34 D HN 0.106 nan 8.370 nan 0.000 0.484 35 T N -0.652 113.981 114.554 0.132 0.000 2.916 35 T HA 0.442 4.792 4.350 0.000 0.000 0.298 35 T C -0.666 173.977 174.700 -0.095 0.000 1.031 35 T CA -0.648 61.392 62.100 -0.101 0.000 0.993 35 T CB 2.383 71.080 68.868 -0.285 0.000 1.045 35 T HN -0.107 nan 8.240 nan 0.000 0.454 36 V N 3.663 123.410 119.914 -0.279 0.000 2.409 36 V HA 0.454 4.575 4.120 0.000 0.000 0.291 36 V C -1.237 174.650 176.094 -0.346 0.000 1.020 36 V CA -0.861 61.308 62.300 -0.218 0.000 0.848 36 V CB 0.787 32.447 31.823 -0.272 0.000 0.990 36 V HN 0.820 nan 8.190 nan 0.000 0.430 37 Y N 3.904 124.120 120.300 -0.141 0.000 2.342 37 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 37 Y C 0.512 176.278 175.900 -0.222 0.000 1.067 37 Y CA -0.480 57.508 58.100 -0.186 0.000 1.128 37 Y CB 1.728 40.053 38.460 -0.225 0.000 1.200 37 Y HN 0.874 nan 8.280 nan 0.000 0.464 38 C N 1.584 120.825 119.300 -0.098 0.000 3.321 38 C HA 0.669 5.129 4.460 0.000 0.000 0.329 38 C C -3.089 171.742 174.990 -0.265 0.000 1.394 38 C CA -2.802 56.100 59.018 -0.194 0.000 1.291 38 C CB 1.699 29.330 27.740 -0.182 0.000 1.606 38 C HN 0.508 nan 8.230 nan 0.000 0.463 39 P HA 0.248 nan 4.420 nan 0.000 0.268 39 P C 0.710 177.769 177.300 -0.401 0.000 1.204 39 P CA 0.018 62.761 63.100 -0.595 0.000 0.768 39 P CB 0.484 31.525 31.700 -1.098 0.000 0.842 40 R N 4.134 124.502 120.500 -0.219 0.000 2.189 40 R HA -0.160 4.180 4.340 0.000 0.000 0.223 40 R C 1.566 177.888 176.300 0.037 0.000 1.092 40 R CA 1.321 57.347 56.100 -0.124 0.000 0.989 40 R CB -1.019 29.143 30.300 -0.231 0.000 0.876 40 R HN 0.612 nan 8.270 nan 0.000 0.457 41 H N 0.208 119.358 119.070 0.133 0.000 2.568 41 H HA 0.025 4.581 4.556 0.000 0.000 0.275 41 H C 1.543 176.963 175.328 0.154 0.000 1.028 41 H CA 0.724 56.954 56.048 0.303 0.000 1.173 41 H CB -0.049 29.872 29.762 0.266 0.000 1.335 41 H HN 0.171 nan 8.280 nan 0.000 0.614 42 V N 2.288 122.180 119.914 -0.036 0.000 2.759 42 V HA -0.153 3.968 4.120 0.000 0.000 0.256 42 V C 2.158 178.290 176.094 0.063 0.000 1.080 42 V CA 1.213 63.515 62.300 0.004 0.000 1.101 42 V CB -0.615 31.191 31.823 -0.029 0.000 0.698 42 V HN 0.627 nan 8.190 nan 0.000 0.477 43 I N -2.437 118.201 120.570 0.113 0.000 3.735 43 I HA 0.214 4.385 4.170 0.000 0.000 0.310 43 I C 0.670 176.815 176.117 0.046 0.000 1.270 43 I CA -0.319 61.011 61.300 0.051 0.000 1.207 43 I CB -0.847 37.213 38.000 0.099 0.000 1.013 43 I HN 0.137 nan 8.210 nan 0.000 0.452 44 C N 1.796 121.154 119.300 0.096 0.000 2.364 44 C HA 0.652 5.112 4.460 0.000 0.000 0.356 44 C C 1.245 176.254 174.990 0.031 0.000 1.201 44 C CA -0.069 58.982 59.018 0.054 0.000 2.227 44 C CB 1.348 29.146 27.740 0.096 0.000 2.387 44 C HN 0.638 nan 8.230 nan 0.000 0.546 45 T N -0.765 113.790 114.554 0.001 0.000 2.844 45 T HA 0.603 4.953 4.350 0.000 0.000 0.274 45 T C 1.172 175.871 174.700 -0.000 0.000 0.991 45 T CA 0.097 62.195 62.100 -0.003 0.000 0.983 45 T CB 0.817 69.674 68.868 -0.018 0.000 1.310 45 T HN 0.772 nan 8.240 nan 0.000 0.596 46 A N 1.314 124.133 122.820 -0.002 0.000 1.870 46 A HA -0.186 4.135 4.320 0.000 0.000 0.219 46 A C 2.111 179.690 177.584 -0.008 0.000 1.224 46 A CA 2.264 54.300 52.037 -0.002 0.000 0.650 46 A CB -1.188 17.810 19.000 -0.003 0.000 0.836 46 A HN 0.980 nan 8.150 nan 0.000 0.454 47 E N -0.216 119.975 120.200 -0.015 0.000 2.489 47 E HA -0.047 4.303 4.350 0.000 0.000 0.193 47 E C -0.135 176.446 176.600 -0.032 0.000 1.057 47 E CA 0.673 57.061 56.400 -0.020 0.000 0.866 47 E CB -0.393 29.295 29.700 -0.019 0.000 0.916 47 E HN 0.545 nan 8.360 nan 0.000 0.500 48 D N 0.724 121.102 120.400 -0.037 0.000 2.325 48 D HA 0.139 4.779 4.640 0.000 0.000 0.234 48 D C 0.999 177.253 176.300 -0.077 0.000 1.122 48 D CA 0.193 54.155 54.000 -0.065 0.000 0.850 48 D CB 0.186 40.944 40.800 -0.069 0.000 0.921 48 D HN 0.340 nan 8.370 nan 0.000 0.513 49 M N -0.458 119.115 119.600 -0.045 0.000 2.337 49 M HA 0.057 4.538 4.480 0.000 0.000 0.256 49 M C 1.644 177.928 176.300 -0.026 0.000 1.075 49 M CA -0.061 55.220 55.300 -0.032 0.000 1.024 49 M CB 0.656 33.245 32.600 -0.018 0.000 1.429 49 M HN -0.047 nan 8.290 nan 0.000 0.497 50 L N 1.191 122.395 121.223 -0.031 0.000 2.027 50 L HA 0.018 4.359 4.340 0.000 0.000 0.206 50 L C 0.617 177.474 176.870 -0.022 0.000 1.074 50 L CA 1.950 56.777 54.840 -0.021 0.000 0.745 50 L CB -0.083 41.964 42.059 -0.020 0.000 0.898 50 L HN 0.401 nan 8.230 nan 0.000 0.433 51 N N -0.215 118.458 118.700 -0.044 0.000 2.732 51 N HA 0.181 4.921 4.740 0.000 0.000 0.230 51 N C -2.715 172.733 175.510 -0.103 0.000 1.487 51 N CA -0.841 52.181 53.050 -0.047 0.000 0.765 51 N CB 0.705 39.175 38.487 -0.028 0.000 1.384 51 N HN 0.103 nan 8.380 nan 0.000 0.530 52 P HA 0.070 nan 4.420 nan 0.000 0.271 52 P C -1.027 176.057 177.300 -0.360 0.000 1.218 52 P CA -0.169 62.708 63.100 -0.372 0.000 0.780 52 P CB 0.867 32.146 31.700 -0.702 0.000 0.901 53 N N 2.054 120.606 118.700 -0.245 0.000 2.949 53 N HA 0.056 4.797 4.740 0.000 0.000 0.243 53 N C 0.817 176.277 175.510 -0.083 0.000 1.113 53 N CA -0.369 52.620 53.050 -0.103 0.000 0.980 53 N CB -0.280 38.180 38.487 -0.045 0.000 1.256 53 N HN 0.279 nan 8.380 nan 0.000 0.508 54 Y N 1.429 121.755 120.300 0.044 0.000 2.139 54 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 54 Y C 1.735 177.666 175.900 0.052 0.000 1.179 54 Y CA 1.510 59.642 58.100 0.055 0.000 1.161 54 Y CB 0.228 38.728 38.460 0.067 0.000 0.970 54 Y HN 0.450 nan 8.280 nan 0.000 0.511 55 E N 0.156 120.470 120.200 0.190 0.000 2.058 55 E HA -0.189 4.161 4.350 0.000 0.000 0.194 55 E C 1.632 178.285 176.600 0.089 0.000 0.997 55 E CA 1.790 58.264 56.400 0.124 0.000 0.801 55 E CB -0.454 29.300 29.700 0.089 0.000 0.746 55 E HN 0.464 nan 8.360 nan 0.000 0.450 56 D N -0.340 120.095 120.400 0.059 0.000 2.224 56 D HA -0.036 4.604 4.640 0.000 0.000 0.205 56 D C 1.699 178.018 176.300 0.031 0.000 0.965 56 D CA 0.514 54.535 54.000 0.036 0.000 0.852 56 D CB 0.039 40.847 40.800 0.014 0.000 0.947 56 D HN 0.076 nan 8.370 nan 0.000 0.494 57 L N -0.091 121.150 121.223 0.029 0.000 2.109 57 L HA -0.084 4.256 4.340 0.000 0.000 0.207 57 L C 2.075 178.976 176.870 0.052 0.000 1.086 57 L CA 0.345 55.196 54.840 0.018 0.000 0.760 57 L CB -0.200 41.854 42.059 -0.008 0.000 0.910 57 L HN 0.142 nan 8.230 nan 0.000 0.437 58 L N 0.208 121.495 121.223 0.106 0.000 2.056 58 L HA -0.174 4.166 4.340 0.000 0.000 0.207 58 L C 2.308 179.257 176.870 0.131 0.000 1.078 58 L CA 1.625 56.551 54.840 0.143 0.000 0.749 58 L CB -0.370 41.804 42.059 0.192 0.000 0.901 58 L HN 0.091 nan 8.230 nan 0.000 0.433 59 I N -0.570 120.063 120.570 0.104 0.000 2.248 59 I HA -0.352 3.818 4.170 0.000 0.000 0.248 59 I C 2.051 178.210 176.117 0.070 0.000 1.107 59 I CA 1.289 62.644 61.300 0.091 0.000 1.373 59 I CB -0.243 37.793 38.000 0.060 0.000 1.055 59 I HN 0.252 nan 8.210 nan 0.000 0.418 60 R N 0.448 120.972 120.500 0.040 0.000 2.323 60 R HA 0.045 4.386 4.340 0.000 0.000 0.198 60 R C -0.044 176.248 176.300 -0.013 0.000 0.988 60 R CA 0.391 56.497 56.100 0.011 0.000 1.041 60 R CB 0.065 30.361 30.300 -0.007 0.000 0.926 60 R HN 0.091 nan 8.270 nan 0.000 0.476 61 K N 0.505 120.902 120.400 -0.005 0.000 2.156 61 K HA 0.310 4.630 4.320 0.000 0.000 0.254 61 K C -0.038 176.548 176.600 -0.024 0.000 0.950 61 K CA -0.366 55.869 56.287 -0.087 0.000 0.849 61 K CB 2.005 34.403 32.500 -0.170 0.000 1.100 61 K HN -0.001 nan 8.250 nan 0.000 0.434 62 S N 0.395 116.066 115.700 -0.048 0.000 2.715 62 S HA 0.342 4.812 4.470 0.000 0.000 0.307 62 S C 0.682 175.287 174.600 0.008 0.000 1.119 62 S CA -0.734 57.493 58.200 0.045 0.000 0.937 62 S CB 1.106 64.344 63.200 0.063 0.000 1.150 62 S HN 0.432 nan 8.310 nan 0.000 0.521 63 N N 0.973 119.684 118.700 0.017 0.000 2.205 63 N HA -0.127 4.613 4.740 0.000 0.000 0.186 63 N C 1.268 176.775 175.510 -0.005 0.000 1.015 63 N CA 1.390 54.444 53.050 0.007 0.000 0.862 63 N CB -0.719 37.696 38.487 -0.121 0.000 0.986 63 N HN 0.641 nan 8.380 nan 0.000 0.429 64 H N 0.058 119.173 119.070 0.075 0.000 2.546 64 H HA 0.155 4.711 4.556 0.000 0.000 0.277 64 H C 1.589 176.898 175.328 -0.032 0.000 1.004 64 H CA 0.396 56.457 56.048 0.023 0.000 1.231 64 H CB 0.007 29.770 29.762 0.002 0.000 1.382 64 H HN 0.148 nan 8.280 nan 0.000 0.580 65 S N 0.243 115.935 115.700 -0.014 0.000 2.481 65 S HA -0.010 4.460 4.470 0.000 0.000 0.231 65 S C 0.244 174.575 174.600 -0.448 0.000 0.996 65 S CA 0.397 58.427 58.200 -0.284 0.000 0.942 65 S CB -0.120 62.769 63.200 -0.519 0.000 0.768 65 S HN 0.109 nan 8.310 nan 0.000 0.520 66 F N 1.361 121.254 119.950 -0.095 0.000 2.427 66 F HA 0.531 5.058 4.527 0.000 0.000 0.346 66 F C -0.307 175.444 175.800 -0.081 0.000 1.120 66 F CA -1.267 56.672 58.000 -0.102 0.000 1.033 66 F CB 0.986 39.903 39.000 -0.140 0.000 1.126 66 F HN -0.082 nan 8.300 nan 0.000 0.462 67 L N 5.569 126.833 121.223 0.069 0.000 2.276 67 L HA 0.662 5.002 4.340 0.000 0.000 0.286 67 L C -1.084 175.781 176.870 -0.008 0.000 1.024 67 L CA -0.476 54.374 54.840 0.016 0.000 0.826 67 L CB 0.806 42.859 42.059 -0.010 0.000 1.211 67 L HN 0.363 nan 8.230 nan 0.000 0.422 68 V N 5.357 125.240 119.914 -0.053 0.000 2.435 68 V HA 0.559 4.679 4.120 0.000 0.000 0.290 68 V C -0.317 175.693 176.094 -0.140 0.000 1.030 68 V CA -0.530 61.698 62.300 -0.121 0.000 0.881 68 V CB 1.510 33.205 31.823 -0.215 0.000 0.983 68 V HN 0.782 nan 8.190 nan 0.000 0.445 69 Q N 2.817 122.543 119.800 -0.124 0.000 2.323 69 Q HA 0.770 5.110 4.340 0.000 0.000 0.271 69 Q C -0.795 175.151 176.000 -0.091 0.000 1.048 69 Q CA -0.637 55.106 55.803 -0.100 0.000 0.792 69 Q CB 2.698 31.408 28.738 -0.048 0.000 1.280 69 Q HN 0.862 nan 8.270 nan 0.000 0.441 70 A N 1.923 124.696 122.820 -0.079 0.000 2.267 70 A HA 0.790 5.110 4.320 0.000 0.000 0.315 70 A C 0.670 178.278 177.584 0.041 0.000 1.297 70 A CA 0.349 52.391 52.037 0.009 0.000 0.865 70 A CB 0.237 19.282 19.000 0.074 0.000 1.165 70 A HN 0.942 nan 8.150 nan 0.000 0.513 71 G N 3.281 112.109 108.800 0.046 0.000 2.561 71 G HA2 -0.358 3.602 3.960 0.000 0.000 0.289 71 G HA3 -0.358 3.602 3.960 0.000 0.000 0.289 71 G C 0.363 175.279 174.900 0.026 0.000 1.169 71 G CA 0.852 45.978 45.100 0.043 0.000 0.980 71 G HN 1.726 nan 8.290 nan 0.000 0.550 72 N N -0.253 118.462 118.700 0.024 0.000 2.238 72 N HA 0.435 5.175 4.740 0.000 0.000 0.222 72 N C -0.094 175.421 175.510 0.008 0.000 1.133 72 N CA 0.488 53.547 53.050 0.015 0.000 0.854 72 N CB 1.076 39.573 38.487 0.017 0.000 1.041 72 N HN 0.610 nan 8.380 nan 0.000 0.510 73 V N 0.783 120.701 119.914 0.008 0.000 2.435 73 V HA 0.261 4.381 4.120 0.000 0.000 0.290 73 V C 0.064 176.139 176.094 -0.032 0.000 1.030 73 V CA -0.904 61.396 62.300 -0.000 0.000 0.881 73 V CB 1.756 33.592 31.823 0.021 0.000 0.983 73 V HN 0.283 nan 8.190 nan 0.000 0.445 74 Q N 3.400 123.179 119.800 -0.035 0.000 2.288 74 Q HA 0.470 4.810 4.340 0.000 0.000 0.254 74 Q C -1.140 174.805 176.000 -0.092 0.000 0.932 74 Q CA -0.341 55.426 55.803 -0.060 0.000 0.902 74 Q CB 1.178 29.894 28.738 -0.036 0.000 1.203 74 Q HN 0.661 nan 8.270 nan 0.000 0.415 75 L N 4.819 125.946 121.223 -0.159 0.000 2.294 75 L HA 0.428 4.768 4.340 0.000 0.000 0.283 75 L C -0.301 176.473 176.870 -0.161 0.000 1.015 75 L CA -0.569 54.133 54.840 -0.230 0.000 0.831 75 L CB 1.146 42.912 42.059 -0.488 0.000 1.217 75 L HN 0.667 nan 8.230 nan 0.000 0.420 76 R N 3.905 124.347 120.500 -0.097 0.000 2.370 76 R HA 0.275 4.615 4.340 0.000 0.000 0.309 76 R C -1.146 175.110 176.300 -0.074 0.000 1.059 76 R CA -0.436 55.633 56.100 -0.052 0.000 0.981 76 R CB 0.745 31.038 30.300 -0.011 0.000 0.972 76 R HN 0.409 nan 8.270 nan 0.000 0.437 77 V N 8.049 127.923 119.914 -0.066 0.000 2.488 77 V HA 0.099 4.220 4.120 0.000 0.000 0.277 77 V C 1.158 177.209 176.094 -0.071 0.000 1.046 77 V CA -0.093 62.153 62.300 -0.091 0.000 0.986 77 V CB 1.049 32.819 31.823 -0.089 0.000 0.989 77 V HN 0.850 nan 8.190 nan 0.000 0.475 78 I N 1.665 122.192 120.570 -0.073 0.000 4.147 78 I HA 0.739 4.909 4.170 0.000 0.000 0.329 78 I C 0.554 176.635 176.117 -0.061 0.000 1.424 78 I CA -0.090 61.174 61.300 -0.061 0.000 1.127 78 I CB 0.710 38.685 38.000 -0.042 0.000 1.128 78 I HN 0.620 nan 8.210 nan 0.000 0.417 79 G N 1.633 110.395 108.800 -0.063 0.000 2.616 79 G HA2 0.513 4.473 3.960 0.000 0.000 0.294 79 G HA3 0.513 4.473 3.960 0.000 0.000 0.294 79 G C -1.725 173.127 174.900 -0.079 0.000 1.489 79 G CA -0.472 44.578 45.100 -0.084 0.000 0.836 79 G HN 0.479 nan 8.290 nan 0.000 0.527 80 H N -1.568 117.393 119.070 -0.181 0.000 3.046 80 H HA 0.845 5.401 4.556 0.000 0.000 0.363 80 H C -0.948 174.287 175.328 -0.155 0.000 1.203 80 H CA -0.466 55.434 56.048 -0.245 0.000 1.169 80 H CB 1.658 31.203 29.762 -0.361 0.000 1.851 80 H HN 1.318 nan 8.280 nan 0.000 0.546 81 S N 2.609 118.252 115.700 -0.096 0.000 2.552 81 S HA 0.449 4.920 4.470 0.000 0.000 0.272 81 S C -0.892 173.687 174.600 -0.035 0.000 1.150 81 S CA -1.072 57.081 58.200 -0.079 0.000 0.849 81 S CB 2.379 65.519 63.200 -0.101 0.000 1.113 81 S HN 0.814 nan 8.310 nan 0.000 0.458 82 M N 2.284 121.881 119.600 -0.005 0.000 2.300 82 M HA 0.502 4.983 4.480 0.000 0.000 0.348 82 M C -0.980 175.313 176.300 -0.012 0.000 1.151 82 M CA -0.230 55.067 55.300 -0.005 0.000 1.046 82 M CB 1.572 34.188 32.600 0.026 0.000 1.647 82 M HN 0.899 nan 8.290 nan 0.000 0.451 83 Q N 4.750 124.538 119.800 -0.019 0.000 2.397 83 Q HA 0.336 4.677 4.340 0.000 0.000 0.260 83 Q C -0.660 175.318 176.000 -0.036 0.000 1.002 83 Q CA -0.169 55.627 55.803 -0.012 0.000 0.716 83 Q CB 0.703 29.451 28.738 0.018 0.000 1.258 83 Q HN 1.156 nan 8.270 nan 0.000 0.477 84 N N 0.915 119.593 118.700 -0.038 0.000 1.347 84 N HA -0.320 4.421 4.740 0.000 0.000 0.148 84 N C -0.227 175.230 175.510 -0.088 0.000 0.780 84 N CA 1.847 54.864 53.050 -0.055 0.000 1.015 84 N CB -1.190 37.255 38.487 -0.070 0.000 1.262 84 N HN 0.662 nan 8.380 nan 0.000 0.496 85 C N 1.290 120.520 119.300 -0.117 0.000 2.614 85 C HA 0.446 4.906 4.460 0.000 0.000 0.299 85 C C 0.193 175.136 174.990 -0.079 0.000 1.293 85 C CA -0.410 58.522 59.018 -0.144 0.000 1.713 85 C CB -1.894 25.744 27.740 -0.170 0.000 1.890 85 C HN 0.162 nan 8.230 nan 0.000 0.602 86 L N 0.084 121.257 121.223 -0.083 0.000 2.303 86 L HA 0.650 4.990 4.340 0.000 0.000 0.266 86 L C -0.459 176.371 176.870 -0.068 0.000 1.011 86 L CA -0.683 54.118 54.840 -0.066 0.000 0.818 86 L CB 1.255 43.290 42.059 -0.040 0.000 1.326 86 L HN -0.057 nan 8.230 nan 0.000 0.435 87 L N 1.353 122.522 121.223 -0.089 0.000 2.334 87 L HA 0.559 4.899 4.340 0.000 0.000 0.276 87 L C -0.493 176.275 176.870 -0.170 0.000 1.014 87 L CA -0.648 54.122 54.840 -0.118 0.000 0.815 87 L CB 2.003 43.972 42.059 -0.150 0.000 1.268 87 L HN 0.541 nan 8.230 nan 0.000 0.428 88 R N 4.064 124.442 120.500 -0.203 0.000 2.337 88 R HA 0.544 4.884 4.340 0.000 0.000 0.319 88 R C -1.271 174.837 176.300 -0.320 0.000 0.954 88 R CA -0.563 55.341 56.100 -0.326 0.000 0.840 88 R CB 1.357 31.508 30.300 -0.249 0.000 1.164 88 R HN 0.478 nan 8.270 nan 0.000 0.472 89 L N 4.066 125.060 121.223 -0.381 0.000 2.265 89 L HA 0.399 4.739 4.340 0.000 0.000 0.289 89 L C 0.100 176.808 176.870 -0.270 0.000 1.033 89 L CA -1.005 53.627 54.840 -0.348 0.000 0.814 89 L CB 0.938 42.741 42.059 -0.426 0.000 1.203 89 L HN 0.230 nan 8.230 nan 0.000 0.423 90 K N 3.711 123.993 120.400 -0.197 0.000 2.322 90 K HA 0.416 4.736 4.320 0.000 0.000 0.283 90 K C -0.230 176.299 176.600 -0.119 0.000 1.042 90 K CA -0.260 55.947 56.287 -0.134 0.000 0.958 90 K CB 1.960 34.401 32.500 -0.099 0.000 0.984 90 K HN 0.455 nan 8.250 nan 0.000 0.473 91 V N -1.159 118.705 119.914 -0.084 0.000 2.919 91 V HA 0.309 4.429 4.120 0.000 0.000 0.316 91 V C 0.671 176.760 176.094 -0.008 0.000 1.077 91 V CA -0.914 61.335 62.300 -0.085 0.000 0.977 91 V CB 1.756 33.473 31.823 -0.177 0.000 1.039 91 V HN 0.695 nan 8.190 nan 0.000 0.441 92 D N -0.033 120.363 120.400 -0.007 0.000 2.336 92 D HA 0.073 4.713 4.640 0.000 0.000 0.229 92 D C 0.442 176.785 176.300 0.071 0.000 1.061 92 D CA 0.242 54.257 54.000 0.026 0.000 0.875 92 D CB -0.121 40.688 40.800 0.014 0.000 0.904 92 D HN 0.636 nan 8.370 nan 0.000 0.525 93 T N -0.336 114.298 114.554 0.134 0.000 2.881 93 T HA 0.353 4.703 4.350 0.000 0.000 0.290 93 T C -0.866 174.061 174.700 0.380 0.000 1.000 93 T CA -0.773 61.468 62.100 0.235 0.000 0.978 93 T CB 1.908 70.955 68.868 0.299 0.000 0.997 93 T HN -0.035 nan 8.240 nan 0.000 0.443 94 S N 2.670 118.493 115.700 0.205 0.000 2.513 94 S HA 0.237 4.707 4.470 0.000 0.000 0.276 94 S C 0.299 174.805 174.600 -0.157 0.000 1.254 94 S CA -0.692 57.561 58.200 0.088 0.000 1.053 94 S CB 0.089 63.298 63.200 0.015 0.000 0.958 94 S HN 0.630 nan 8.310 nan 0.000 0.491 95 N N 5.246 123.531 118.700 -0.692 0.000 2.434 95 N HA 0.147 4.887 4.740 0.000 0.000 0.268 95 N C -1.869 173.269 175.510 -0.620 0.000 1.256 95 N CA -1.601 50.617 53.050 -1.388 0.000 0.914 95 N CB 1.052 38.381 38.487 -1.930 0.000 1.088 95 N HN 0.357 nan 8.380 nan 0.000 0.478 96 P HA -0.075 nan 4.420 nan 0.000 0.222 96 P C 0.080 177.260 177.300 -0.200 0.000 1.147 96 P CA 1.347 64.314 63.100 -0.222 0.000 0.790 96 P CB 0.255 31.873 31.700 -0.137 0.000 0.780 97 K N -1.387 118.853 120.400 -0.268 0.000 2.410 97 K HA 0.131 4.451 4.320 0.000 0.000 0.200 97 K C 0.098 176.596 176.600 -0.169 0.000 1.023 97 K CA 0.051 56.230 56.287 -0.180 0.000 1.149 97 K CB -0.168 32.241 32.500 -0.151 0.000 0.859 97 K HN 0.048 nan 8.250 nan 0.000 0.514 98 T N 4.629 119.058 114.554 -0.208 0.000 2.831 98 T HA 0.035 4.385 4.350 0.000 0.000 0.291 98 T C -1.850 172.839 174.700 -0.017 0.000 0.981 98 T CA -0.627 61.397 62.100 -0.127 0.000 1.174 98 T CB 0.381 69.188 68.868 -0.103 0.000 0.929 98 T HN 0.190 nan 8.240 nan 0.000 0.532 99 P HA 0.358 nan 4.420 nan 0.000 0.285 99 P C -0.564 176.838 177.300 0.170 0.000 1.285 99 P CA -1.027 62.108 63.100 0.059 0.000 0.854 99 P CB 1.092 32.799 31.700 0.013 0.000 1.180 100 K N 1.125 121.576 120.400 0.085 0.000 2.448 100 K HA 0.121 4.442 4.320 0.000 0.000 0.278 100 K C -0.755 175.920 176.600 0.125 0.000 1.009 100 K CA 0.219 56.539 56.287 0.054 0.000 0.995 100 K CB -0.169 32.328 32.500 -0.004 0.000 0.917 100 K HN 0.578 nan 8.250 nan 0.000 0.481 101 Y N 0.282 120.562 120.300 -0.033 0.000 2.725 101 Y HA 0.519 5.069 4.550 0.000 0.000 0.333 101 Y C -1.854 174.018 175.900 -0.048 0.000 1.242 101 Y CA -1.301 56.784 58.100 -0.025 0.000 1.059 101 Y CB 1.096 39.635 38.460 0.131 0.000 1.306 101 Y HN 0.627 nan 8.280 nan 0.000 0.454 102 K N 0.765 121.235 120.400 0.117 0.000 2.597 102 K HA 0.530 4.850 4.320 0.000 0.000 0.282 102 K C -2.273 174.539 176.600 0.354 0.000 0.975 102 K CA -0.820 55.453 56.287 -0.023 0.000 0.867 102 K CB 1.965 34.431 32.500 -0.057 0.000 1.465 102 K HN 0.708 nan 8.250 nan 0.000 0.417 103 F N 1.631 121.673 119.950 0.154 0.000 2.420 103 F HA 0.510 5.037 4.527 0.000 0.000 0.342 103 F C 0.187 176.028 175.800 0.068 0.000 1.113 103 F CA -1.218 56.858 58.000 0.127 0.000 1.059 103 F CB 2.265 41.298 39.000 0.055 0.000 1.128 103 F HN 0.372 nan 8.300 nan 0.000 0.475 104 V N 1.405 121.473 119.914 0.257 0.000 2.925 104 V HA 0.594 4.714 4.120 0.000 0.000 0.311 104 V C -0.974 175.207 176.094 0.145 0.000 1.104 104 V CA -1.179 61.214 62.300 0.155 0.000 0.954 104 V CB 1.982 33.871 31.823 0.109 0.000 1.022 104 V HN 0.868 nan 8.190 nan 0.000 0.427 105 R N 2.798 123.380 120.500 0.137 0.000 2.207 105 R HA 0.598 4.939 4.340 0.000 0.000 0.334 105 R C -0.597 175.850 176.300 0.246 0.000 1.013 105 R CA -0.694 55.529 56.100 0.205 0.000 0.858 105 R CB 1.200 31.568 30.300 0.114 0.000 1.094 105 R HN 0.856 nan 8.270 nan 0.000 0.457 106 I N 2.687 123.444 120.570 0.312 0.000 2.882 106 I HA 0.003 4.173 4.170 0.000 0.000 0.286 106 I C -0.115 176.121 176.117 0.199 0.000 1.139 106 I CA 0.484 61.874 61.300 0.150 0.000 1.379 106 I CB 1.079 39.070 38.000 -0.014 0.000 1.410 106 I HN 0.578 nan 8.210 nan 0.000 0.594 107 Q N 5.679 125.558 119.800 0.132 0.000 2.297 107 Q HA 0.485 4.826 4.340 0.000 0.000 0.268 107 Q C -2.339 173.733 176.000 0.120 0.000 1.045 107 Q CA -2.160 53.734 55.803 0.152 0.000 0.861 107 Q CB 0.779 29.591 28.738 0.124 0.000 1.344 107 Q HN 0.332 nan 8.270 nan 0.000 0.452 108 P HA 0.028 nan 4.420 nan 0.000 0.264 108 P C 0.632 177.956 177.300 0.040 0.000 1.183 108 P CA 1.387 64.532 63.100 0.074 0.000 0.763 108 P CB 0.353 32.087 31.700 0.056 0.000 0.807 109 G N 1.679 110.477 108.800 -0.005 0.000 2.317 109 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 109 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 109 G C 0.136 175.026 174.900 -0.017 0.000 1.042 109 G CA -0.338 44.746 45.100 -0.028 0.000 0.623 109 G HN 0.582 nan 8.290 nan 0.000 0.509 110 Q N 1.501 121.312 119.800 0.018 0.000 2.421 110 Q HA 0.490 4.830 4.340 0.000 0.000 0.255 110 Q C 0.729 176.742 176.000 0.022 0.000 1.013 110 Q CA 0.803 56.625 55.803 0.032 0.000 0.895 110 Q CB 0.740 29.507 28.738 0.049 0.000 1.271 110 Q HN 0.615 nan 8.270 nan 0.000 0.460 111 T N -1.472 113.093 114.554 0.018 0.000 2.949 111 T HA 0.803 5.153 4.350 0.000 0.000 0.287 111 T C -0.564 174.180 174.700 0.074 0.000 1.034 111 T CA -0.778 61.264 62.100 -0.096 0.000 1.018 111 T CB 0.875 69.662 68.868 -0.136 0.000 1.135 111 T HN 0.548 nan 8.240 nan 0.000 0.532 112 F N -2.459 117.434 119.950 -0.095 0.000 2.770 112 F HA 0.717 5.244 4.527 0.000 0.000 0.313 112 F C -1.061 174.606 175.800 -0.221 0.000 1.154 112 F CA -1.317 56.605 58.000 -0.131 0.000 0.923 112 F CB 0.855 39.769 39.000 -0.144 0.000 1.301 112 F HN 0.563 nan 8.300 nan 0.000 0.449 113 S N 1.130 116.727 115.700 -0.172 0.000 2.525 113 S HA 0.688 5.158 4.470 0.000 0.000 0.278 113 S C -0.706 173.746 174.600 -0.246 0.000 1.234 113 S CA -0.687 57.291 58.200 -0.369 0.000 1.058 113 S CB 1.552 64.389 63.200 -0.604 0.000 0.983 113 S HN 0.543 nan 8.310 nan 0.000 0.495 114 V N 4.126 123.866 119.914 -0.290 0.000 2.398 114 V HA 0.372 4.492 4.120 0.000 0.000 0.286 114 V C -0.474 175.465 176.094 -0.260 0.000 1.026 114 V CA -0.711 61.450 62.300 -0.233 0.000 0.868 114 V CB 1.365 32.822 31.823 -0.609 0.000 0.982 114 V HN 0.689 nan 8.190 nan 0.000 0.443 115 L N 5.895 127.162 121.223 0.073 0.000 2.297 115 L HA 0.718 5.058 4.340 0.000 0.000 0.277 115 L C 0.602 177.506 176.870 0.057 0.000 1.040 115 L CA -0.209 54.682 54.840 0.085 0.000 0.867 115 L CB 0.572 42.752 42.059 0.201 0.000 1.244 115 L HN 0.723 nan 8.230 nan 0.000 0.433 116 A N 4.534 127.362 122.820 0.014 0.000 2.492 116 A HA 0.478 4.798 4.320 0.000 0.000 0.254 116 A C -0.115 177.450 177.584 -0.031 0.000 1.091 116 A CA -0.113 51.973 52.037 0.081 0.000 0.768 116 A CB -0.349 18.769 19.000 0.196 0.000 1.028 116 A HN 0.798 nan 8.150 nan 0.000 0.498 117 C N 1.298 120.442 119.300 -0.260 0.000 2.779 117 C HA 0.818 5.278 4.460 0.000 0.000 0.314 117 C C -1.108 173.432 174.990 -0.750 0.000 1.231 117 C CA -0.580 58.261 59.018 -0.295 0.000 1.652 117 C CB 0.970 28.640 27.740 -0.117 0.000 2.198 117 C HN 0.788 nan 8.230 nan 0.000 0.483 118 Y N 0.612 120.964 120.300 0.086 0.000 2.401 118 Y HA 0.331 4.881 4.550 0.000 0.000 0.330 118 Y C 0.357 176.288 175.900 0.052 0.000 1.071 118 Y CA -0.738 57.406 58.100 0.073 0.000 1.049 118 Y CB 0.911 39.418 38.460 0.078 0.000 1.239 118 Y HN 0.874 nan 8.280 nan 0.000 0.437 119 N N 1.371 120.159 118.700 0.148 0.000 2.714 119 N HA -0.194 4.546 4.740 0.000 0.000 0.250 119 N C 0.993 176.537 175.510 0.056 0.000 1.117 119 N CA 1.560 54.664 53.050 0.091 0.000 0.719 119 N CB -0.937 37.609 38.487 0.099 0.000 1.081 119 N HN 1.276 nan 8.380 nan 0.000 0.557 120 G N -2.481 106.339 108.800 0.033 0.000 2.179 120 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 120 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 120 G C -0.043 174.881 174.900 0.040 0.000 0.977 120 G CA 0.438 45.550 45.100 0.020 0.000 0.641 120 G HN 0.527 nan 8.290 nan 0.000 0.533 121 S N 1.708 117.446 115.700 0.063 0.000 2.456 121 S HA 0.582 5.052 4.470 0.000 0.000 0.316 121 S C -2.403 172.251 174.600 0.091 0.000 1.089 121 S CA -0.977 57.269 58.200 0.078 0.000 1.101 121 S CB 2.339 65.593 63.200 0.091 0.000 0.995 121 S HN 0.143 nan 8.310 nan 0.000 0.468 122 P HA 0.118 nan 4.420 nan 0.000 0.263 122 P C 0.300 177.672 177.300 0.120 0.000 1.195 122 P CA 0.214 63.362 63.100 0.081 0.000 0.762 122 P CB 0.846 32.587 31.700 0.067 0.000 0.799 123 S N 2.283 118.081 115.700 0.162 0.000 2.545 123 S HA 0.398 4.868 4.470 0.000 0.000 0.232 123 S C 0.653 175.350 174.600 0.162 0.000 1.070 123 S CA 0.730 59.052 58.200 0.203 0.000 0.923 123 S CB -0.086 63.337 63.200 0.372 0.000 0.806 123 S HN 0.565 nan 8.310 nan 0.000 0.506 124 G N 0.267 109.160 108.800 0.155 0.000 2.576 124 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 124 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 124 G C -1.546 173.412 174.900 0.097 0.000 1.442 124 G CA -0.027 45.156 45.100 0.138 0.000 0.792 124 G HN 0.958 nan 8.290 nan 0.000 0.491 125 V N -1.473 118.492 119.914 0.086 0.000 2.760 125 V HA 0.943 5.063 4.120 0.000 0.000 0.309 125 V C -0.983 175.131 176.094 0.033 0.000 1.077 125 V CA -1.190 61.103 62.300 -0.012 0.000 0.910 125 V CB 0.746 32.597 31.823 0.048 0.000 1.008 125 V HN 1.588 nan 8.190 nan 0.000 0.424 126 Y N 0.902 121.168 120.300 -0.056 0.000 2.638 126 Y HA 0.834 5.385 4.550 0.000 0.000 0.335 126 Y C -0.695 175.098 175.900 -0.178 0.000 1.155 126 Y CA -1.406 56.622 58.100 -0.121 0.000 1.046 126 Y CB 1.661 40.028 38.460 -0.154 0.000 1.303 126 Y HN 0.692 nan 8.280 nan 0.000 0.460 127 Q N 0.905 120.700 119.800 -0.008 0.000 2.243 127 Q HA 0.670 5.011 4.340 0.000 0.000 0.252 127 Q C -1.467 174.411 176.000 -0.203 0.000 0.909 127 Q CA -0.021 55.675 55.803 -0.180 0.000 0.922 127 Q CB 1.331 29.930 28.738 -0.232 0.000 1.215 127 Q HN 0.883 nan 8.270 nan 0.000 0.427 128 C N 2.088 121.126 119.300 -0.437 0.000 2.889 128 C HA 0.981 5.441 4.460 0.000 0.000 0.307 128 C C -0.869 173.689 174.990 -0.719 0.000 1.251 128 C CA -0.508 58.185 59.018 -0.541 0.000 1.593 128 C CB 1.774 29.132 27.740 -0.637 0.000 2.104 128 C HN 0.908 nan 8.230 nan 0.000 0.476 129 A N 2.019 124.532 122.820 -0.512 0.000 2.365 129 A HA 0.771 5.091 4.320 0.000 0.000 0.318 129 A C -0.636 176.784 177.584 -0.273 0.000 1.091 129 A CA -0.447 51.362 52.037 -0.379 0.000 0.763 129 A CB 1.006 19.854 19.000 -0.252 0.000 1.248 129 A HN 0.888 nan 8.150 nan 0.000 0.442 130 M N 3.476 122.995 119.600 -0.135 0.000 2.220 130 M HA 0.285 4.765 4.480 0.000 0.000 0.343 130 M C 0.287 176.561 176.300 -0.042 0.000 1.470 130 M CA -0.287 55.001 55.300 -0.019 0.000 1.161 130 M CB -0.199 32.422 32.600 0.034 0.000 1.737 130 M HN 0.615 nan 8.290 nan 0.000 0.464 131 R N 5.501 125.978 120.500 -0.037 0.000 2.738 131 R HA 0.183 4.524 4.340 0.000 0.000 0.268 131 R C -1.789 174.453 176.300 -0.097 0.000 1.062 131 R CA -1.830 54.234 56.100 -0.060 0.000 1.158 131 R CB -0.862 29.416 30.300 -0.036 0.000 1.046 131 R HN 0.453 nan 8.270 nan 0.000 0.493 132 P HA -0.115 nan 4.420 nan 0.000 0.219 132 P C 0.501 177.582 177.300 -0.365 0.000 1.146 132 P CA 1.241 64.228 63.100 -0.188 0.000 0.808 132 P CB 0.131 31.768 31.700 -0.104 0.000 0.779 133 N N -1.555 117.024 118.700 -0.200 0.000 2.370 133 N HA -0.108 4.632 4.740 0.000 0.000 0.198 133 N C -0.069 175.465 175.510 0.041 0.000 1.156 133 N CA -0.031 52.954 53.050 -0.107 0.000 0.839 133 N CB -1.327 37.195 38.487 0.060 0.000 0.989 133 N HN 0.222 nan 8.380 nan 0.000 0.468 134 H N -1.695 117.498 119.070 0.204 0.000 2.936 134 H HA -0.144 4.413 4.556 0.000 0.000 0.276 134 H C -0.326 175.255 175.328 0.422 0.000 1.216 134 H CA 1.264 57.491 56.048 0.298 0.000 1.132 134 H CB -2.562 27.379 29.762 0.298 0.000 1.303 134 H HN 0.669 nan 8.280 nan 0.000 0.370 135 T N -1.509 113.248 114.554 0.338 0.000 2.926 135 T HA 0.768 5.118 4.350 0.000 0.000 0.289 135 T C 0.564 175.363 174.700 0.166 0.000 1.054 135 T CA -0.655 61.613 62.100 0.281 0.000 1.015 135 T CB 3.111 72.078 68.868 0.165 0.000 1.167 135 T HN 0.374 nan 8.240 nan 0.000 0.526 136 I N -1.746 118.930 120.570 0.176 0.000 2.646 136 I HA 0.633 4.803 4.170 0.000 0.000 0.299 136 I C -0.716 175.484 176.117 0.138 0.000 1.036 136 I CA -1.365 59.987 61.300 0.087 0.000 1.074 136 I CB 2.227 40.241 38.000 0.023 0.000 1.258 136 I HN 0.521 nan 8.210 nan 0.000 0.430 137 K N 4.390 124.810 120.400 0.034 0.000 2.229 137 K HA 0.442 4.763 4.320 0.000 0.000 0.247 137 K C 0.183 176.794 176.600 0.018 0.000 1.117 137 K CA -0.301 56.005 56.287 0.032 0.000 1.036 137 K CB 1.089 33.550 32.500 -0.065 0.000 1.654 137 K HN 0.904 nan 8.250 nan 0.000 0.405 138 G N 0.085 109.019 108.800 0.224 0.000 2.671 138 G HA2 0.254 4.215 3.960 0.000 0.000 0.275 138 G HA3 0.254 4.215 3.960 0.000 0.000 0.275 138 G C -0.922 173.743 174.900 -0.393 0.000 1.368 138 G CA -0.466 44.502 45.100 -0.219 0.000 1.044 138 G HN 0.286 nan 8.290 nan 0.000 0.543 139 S N -0.628 114.524 115.700 -0.914 0.000 2.789 139 S HA 0.691 5.161 4.470 0.000 0.000 0.286 139 S C -1.522 172.671 174.600 -0.678 0.000 1.153 139 S CA -0.702 57.141 58.200 -0.594 0.000 1.084 139 S CB -0.252 62.586 63.200 -0.604 0.000 1.036 139 S HN 0.326 nan 8.310 nan 0.000 0.484 140 F N 3.702 123.614 119.950 -0.062 0.000 2.578 140 F HA 0.612 5.140 4.527 0.000 0.000 0.311 140 F C -0.131 175.783 175.800 0.190 0.000 1.094 140 F CA -0.948 57.077 58.000 0.042 0.000 0.923 140 F CB 1.690 40.566 39.000 -0.206 0.000 1.230 140 F HN 0.267 nan 8.300 nan 0.000 0.450 141 L N 0.854 122.391 121.223 0.523 0.000 2.260 141 L HA 0.481 4.821 4.340 0.000 0.000 0.265 141 L C -0.391 176.715 176.870 0.393 0.000 1.015 141 L CA -1.198 53.840 54.840 0.330 0.000 0.826 141 L CB 1.634 43.752 42.059 0.098 0.000 1.373 141 L HN 0.559 nan 8.230 nan 0.000 0.450 142 N N -0.065 118.782 118.700 0.245 0.000 2.454 142 N HA 0.242 4.982 4.740 0.000 0.000 0.254 142 N C 0.708 176.402 175.510 0.307 0.000 1.228 142 N CA 1.176 54.359 53.050 0.223 0.000 0.900 142 N CB 0.479 39.046 38.487 0.133 0.000 1.089 142 N HN 0.884 nan 8.380 nan 0.000 0.449 143 G N -0.028 108.933 108.800 0.268 0.000 2.175 143 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 143 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 143 G C 0.852 175.891 174.900 0.231 0.000 0.982 143 G CA 0.484 45.750 45.100 0.276 0.000 0.641 143 G HN 0.667 nan 8.290 nan 0.000 0.527 144 S N -1.224 114.606 115.700 0.218 0.000 2.527 144 S HA 0.261 4.731 4.470 0.000 0.000 0.222 144 S C 1.309 175.861 174.600 -0.080 0.000 0.985 144 S CA 0.614 58.755 58.200 -0.098 0.000 0.921 144 S CB -0.107 63.185 63.200 0.154 0.000 0.772 144 S HN 0.793 nan 8.310 nan 0.000 0.529 145 C N 2.287 121.581 119.300 -0.010 0.000 2.657 145 C HA 0.566 5.026 4.460 0.000 0.000 0.420 145 C C 1.891 176.775 174.990 -0.177 0.000 1.323 145 C CA 0.765 59.720 59.018 -0.106 0.000 1.894 145 C CB -0.398 27.328 27.740 -0.023 0.000 2.681 145 C HN 0.919 nan 8.230 nan 0.000 0.613 146 G N 2.749 111.394 108.800 -0.257 0.000 2.238 146 G HA2 -0.197 3.764 3.960 0.000 0.000 0.217 146 G HA3 -0.197 3.764 3.960 0.000 0.000 0.217 146 G C 0.294 175.100 174.900 -0.158 0.000 0.996 146 G CA 0.177 45.130 45.100 -0.245 0.000 0.632 146 G HN 0.748 nan 8.290 nan 0.000 0.503 147 S N 0.041 115.678 115.700 -0.104 0.000 2.566 147 S HA 0.489 4.959 4.470 0.000 0.000 0.280 147 S C 0.629 175.269 174.600 0.066 0.000 1.343 147 S CA 0.413 58.611 58.200 -0.003 0.000 1.036 147 S CB 1.612 64.858 63.200 0.076 0.000 0.866 147 S HN 1.645 nan 8.310 nan 0.000 0.526 148 V N -0.382 119.621 119.914 0.148 0.000 3.001 148 V HA 1.022 5.142 4.120 0.000 0.000 0.314 148 V C 0.176 176.518 176.094 0.413 0.000 1.099 148 V CA -0.883 61.554 62.300 0.229 0.000 0.989 148 V CB 1.627 33.532 31.823 0.137 0.000 1.040 148 V HN 0.860 nan 8.190 nan 0.000 0.434 149 G N 1.726 110.772 108.800 0.409 0.000 2.416 149 G HA2 0.858 4.818 3.960 0.000 0.000 0.329 149 G HA3 0.858 4.818 3.960 0.000 0.000 0.329 149 G C -1.245 173.823 174.900 0.280 0.000 1.173 149 G CA -0.603 44.687 45.100 0.316 0.000 0.929 149 G HN 1.607 nan 8.290 nan 0.000 0.475 150 F N -0.600 119.404 119.950 0.090 0.000 2.779 150 F HA 0.667 5.194 4.527 0.000 0.000 0.316 150 F C -1.176 174.554 175.800 -0.118 0.000 1.164 150 F CA -1.523 56.428 58.000 -0.082 0.000 0.924 150 F CB 1.416 40.270 39.000 -0.244 0.000 1.348 150 F HN 0.377 nan 8.300 nan 0.000 0.467 151 N N 0.563 119.096 118.700 -0.279 0.000 2.357 151 N HA 0.623 5.363 4.740 0.000 0.000 0.284 151 N C -1.820 173.226 175.510 -0.773 0.000 1.236 151 N CA -0.543 52.073 53.050 -0.723 0.000 0.774 151 N CB 3.047 41.364 38.487 -0.282 0.000 1.534 151 N HN 0.636 nan 8.380 nan 0.000 0.478 152 I N 1.004 120.714 120.570 -1.433 0.000 2.382 152 I HA 0.221 4.391 4.170 0.000 0.000 0.286 152 I C -0.751 175.252 176.117 -0.189 0.000 1.002 152 I CA -0.572 60.309 61.300 -0.698 0.000 1.135 152 I CB 1.501 39.002 38.000 -0.833 0.000 1.288 152 I HN 0.159 nan 8.210 nan 0.000 0.448 153 D N 7.621 128.047 120.400 0.043 0.000 2.493 153 D HA 0.172 4.812 4.640 0.000 0.000 0.235 153 D C 0.169 176.697 176.300 0.380 0.000 1.117 153 D CA -0.129 54.018 54.000 0.246 0.000 0.930 153 D CB 1.027 41.922 40.800 0.158 0.000 1.010 153 D HN 0.575 nan 8.370 nan 0.000 0.514 154 Y N 2.387 122.878 120.300 0.318 0.000 2.834 154 Y HA -0.386 4.164 4.550 0.000 0.000 0.470 154 Y C 0.342 176.379 175.900 0.229 0.000 1.173 154 Y CA 2.295 60.525 58.100 0.217 0.000 2.645 154 Y CB -0.981 37.550 38.460 0.117 0.000 1.180 154 Y HN 0.422 nan 8.280 nan 0.000 0.618 155 D N 0.280 120.694 120.400 0.023 0.000 2.513 155 D HA 0.291 4.931 4.640 0.000 0.000 0.222 155 D C -0.049 176.255 176.300 0.007 0.000 1.210 155 D CA 0.698 54.642 54.000 -0.093 0.000 0.825 155 D CB -0.461 40.175 40.800 -0.273 0.000 1.037 155 D HN 0.470 nan 8.370 nan 0.000 0.506 156 C N 1.049 120.384 119.300 0.058 0.000 2.408 156 C HA 0.648 5.108 4.460 0.000 0.000 0.321 156 C C -0.225 174.734 174.990 -0.051 0.000 1.245 156 C CA -0.415 58.612 59.018 0.014 0.000 1.523 156 C CB 0.900 28.661 27.740 0.035 0.000 2.178 156 C HN 0.095 nan 8.230 nan 0.000 0.488 157 V N 6.566 126.413 119.914 -0.111 0.000 2.389 157 V HA 0.268 4.389 4.120 0.000 0.000 0.264 157 V C 0.501 176.402 176.094 -0.322 0.000 1.049 157 V CA 0.358 62.476 62.300 -0.305 0.000 0.932 157 V CB 1.147 32.657 31.823 -0.521 0.000 1.011 157 V HN 0.966 nan 8.190 nan 0.000 0.475 158 S N 6.249 121.800 115.700 -0.248 0.000 2.415 158 S HA 0.520 4.991 4.470 0.000 0.000 0.313 158 S C -0.353 174.192 174.600 -0.092 0.000 1.067 158 S CA -0.345 57.798 58.200 -0.095 0.000 1.099 158 S CB -0.092 63.091 63.200 -0.029 0.000 0.991 158 S HN 0.444 nan 8.310 nan 0.000 0.491 159 F N 1.967 122.036 119.950 0.198 0.000 2.467 159 F HA 0.224 4.752 4.527 0.000 0.000 0.362 159 F C 1.531 177.352 175.800 0.034 0.000 1.090 159 F CA -0.908 57.161 58.000 0.115 0.000 1.202 159 F CB 0.436 39.471 39.000 0.057 0.000 1.113 159 F HN 0.713 nan 8.300 nan 0.000 0.541 160 C N 1.589 120.966 119.300 0.127 0.000 3.882 160 C HA 0.448 4.908 4.460 0.000 0.000 0.340 160 C C -0.522 174.489 174.990 0.034 0.000 1.563 160 C CA -0.748 58.289 59.018 0.033 0.000 1.870 160 C CB -1.242 26.456 27.740 -0.071 0.000 2.795 160 C HN 0.722 nan 8.230 nan 0.000 0.692 161 Y N 0.887 121.070 120.300 -0.194 0.000 2.519 161 Y HA 0.687 5.238 4.550 0.000 0.000 0.336 161 Y C -1.214 174.644 175.900 -0.070 0.000 1.089 161 Y CA -1.009 56.999 58.100 -0.154 0.000 1.025 161 Y CB 1.571 39.743 38.460 -0.479 0.000 1.318 161 Y HN 0.263 nan 8.280 nan 0.000 0.452 162 M N 5.397 124.599 119.600 -0.665 0.000 2.326 162 M HA 0.325 4.805 4.480 0.000 0.000 0.292 162 M C -1.953 173.892 176.300 -0.759 0.000 1.081 162 M CA -0.768 54.230 55.300 -0.504 0.000 0.919 162 M CB 1.190 33.570 32.600 -0.366 0.000 1.634 162 M HN 0.942 nan 8.290 nan 0.000 0.451 163 H N 3.050 121.788 119.070 -0.554 0.000 2.722 163 H HA 0.294 4.851 4.556 0.000 0.000 0.328 163 H C -0.197 174.940 175.328 -0.318 0.000 1.067 163 H CA 1.060 56.857 56.048 -0.418 0.000 1.447 163 H CB 0.598 30.049 29.762 -0.518 0.000 1.469 163 H HN 0.687 nan 8.280 nan 0.000 0.544 164 H N 3.959 122.565 119.070 -0.774 0.000 2.735 164 H HA 0.173 4.729 4.556 0.000 0.000 0.250 164 H C 0.097 175.190 175.328 -0.392 0.000 0.948 164 H CA 0.694 56.518 56.048 -0.373 0.000 1.137 164 H CB 0.863 30.536 29.762 -0.148 0.000 1.440 164 H HN 0.626 nan 8.280 nan 0.000 0.444 165 M N -0.461 118.928 119.600 -0.351 0.000 3.012 165 M HA 0.368 4.848 4.480 0.000 0.000 0.272 165 M C -1.749 174.661 176.300 0.184 0.000 1.187 165 M CA -0.860 54.395 55.300 -0.075 0.000 0.813 165 M CB 3.274 35.897 32.600 0.039 0.000 1.626 165 M HN -0.103 nan 8.290 nan 0.000 0.507 166 E N 1.128 121.443 120.200 0.192 0.000 2.212 166 E HA 0.752 5.102 4.350 0.000 0.000 0.268 166 E C -1.955 174.652 176.600 0.011 0.000 0.902 166 E CA -0.789 55.723 56.400 0.186 0.000 0.779 166 E CB 2.188 32.038 29.700 0.251 0.000 1.172 166 E HN 0.725 nan 8.360 nan 0.000 0.409 167 L N 4.850 126.024 121.223 -0.082 0.000 2.352 167 L HA 0.383 4.723 4.340 0.000 0.000 0.269 167 L C -1.378 175.453 176.870 -0.065 0.000 1.034 167 L CA -2.074 52.705 54.840 -0.102 0.000 0.806 167 L CB 1.430 43.382 42.059 -0.179 0.000 1.244 167 L HN 0.601 nan 8.230 nan 0.000 0.447 168 P HA -0.194 nan 4.420 nan 0.000 0.218 168 P C 0.999 178.282 177.300 -0.028 0.000 1.146 168 P CA 1.500 64.588 63.100 -0.020 0.000 0.820 168 P CB -0.210 31.486 31.700 -0.006 0.000 0.778 169 T N -5.087 109.443 114.554 -0.041 0.000 3.194 169 T HA 0.343 4.693 4.350 0.000 0.000 0.251 169 T C 1.484 176.144 174.700 -0.068 0.000 1.132 169 T CA 0.429 62.504 62.100 -0.042 0.000 1.028 169 T CB -0.941 67.908 68.868 -0.032 0.000 0.976 169 T HN 0.282 nan 8.240 nan 0.000 0.535 170 G N 0.807 109.552 108.800 -0.092 0.000 2.143 170 G HA2 -0.228 3.732 3.960 0.000 0.000 0.249 170 G HA3 -0.228 3.732 3.960 0.000 0.000 0.249 170 G C 0.155 174.883 174.900 -0.286 0.000 0.981 170 G CA 0.176 45.197 45.100 -0.130 0.000 0.665 170 G HN 1.320 nan 8.290 nan 0.000 0.528 171 V N -3.090 116.644 119.914 -0.300 0.000 3.302 171 V HA 0.974 5.094 4.120 0.000 0.000 0.316 171 V C 0.213 176.000 176.094 -0.511 0.000 1.111 171 V CA -1.272 60.810 62.300 -0.363 0.000 1.029 171 V CB 1.422 33.169 31.823 -0.127 0.000 1.170 171 V HN 0.355 nan 8.190 nan 0.000 0.452 172 H N -0.171 119.002 119.070 0.171 0.000 2.679 172 H HA 0.912 5.469 4.556 0.000 0.000 0.367 172 H C -0.150 175.354 175.328 0.295 0.000 1.162 172 H CA 0.105 56.342 56.048 0.314 0.000 1.181 172 H CB 1.900 31.997 29.762 0.560 0.000 1.693 172 H HN 1.154 nan 8.280 nan 0.000 0.538 173 A N 1.023 124.116 122.820 0.455 0.000 2.454 173 A HA 0.869 5.189 4.320 0.000 0.000 0.302 173 A C -0.246 177.676 177.584 0.562 0.000 1.079 173 A CA -0.036 52.274 52.037 0.455 0.000 0.731 173 A CB 1.568 20.625 19.000 0.095 0.000 1.299 173 A HN 0.909 nan 8.150 nan 0.000 0.413 174 G N -0.731 108.386 108.800 0.528 0.000 2.619 174 G HA2 0.734 4.694 3.960 0.000 0.000 0.305 174 G HA3 0.734 4.694 3.960 0.000 0.000 0.305 174 G C -0.485 174.140 174.900 -0.458 0.000 1.330 174 G CA 0.341 45.335 45.100 -0.176 0.000 0.789 174 G HN 1.556 nan 8.290 nan 0.000 0.487 175 T N -1.917 112.192 114.554 -0.742 0.000 2.910 175 T HA 0.684 5.034 4.350 0.000 0.000 0.287 175 T C -0.428 174.052 174.700 -0.368 0.000 1.050 175 T CA -0.108 61.595 62.100 -0.662 0.000 1.011 175 T CB 1.883 70.245 68.868 -0.845 0.000 1.195 175 T HN 0.742 nan 8.240 nan 0.000 0.540 176 D N 0.276 120.400 120.400 -0.460 0.000 2.478 176 D HA 0.197 4.837 4.640 0.000 0.000 0.269 176 D C 1.042 177.133 176.300 -0.348 0.000 1.232 176 D CA -1.057 52.784 54.000 -0.265 0.000 1.059 176 D CB 0.156 40.781 40.800 -0.291 0.000 1.104 176 D HN 0.282 nan 8.370 nan 0.000 0.566 177 L N -0.278 120.684 121.223 -0.436 0.000 2.675 177 L HA 0.054 4.394 4.340 0.000 0.000 0.239 177 L C 0.935 177.448 176.870 -0.594 0.000 1.151 177 L CA 1.013 55.377 54.840 -0.793 0.000 0.905 177 L CB -1.171 39.861 42.059 -1.712 0.000 1.057 177 L HN 0.514 nan 8.230 nan 0.000 0.435 178 E N -0.780 119.238 120.200 -0.303 0.000 2.498 178 E HA 0.165 4.515 4.350 0.000 0.000 0.203 178 E C 1.286 177.796 176.600 -0.150 0.000 1.013 178 E CA 0.438 56.755 56.400 -0.138 0.000 0.927 178 E CB 0.645 30.305 29.700 -0.066 0.000 1.012 178 E HN 0.454 nan 8.360 nan 0.000 0.482 179 G N 2.374 111.037 108.800 -0.229 0.000 2.159 179 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 179 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 179 G C 0.169 174.908 174.900 -0.269 0.000 0.977 179 G CA 0.044 45.004 45.100 -0.233 0.000 0.652 179 G HN -0.006 nan 8.290 nan 0.000 0.531 180 K N 0.262 120.498 120.400 -0.273 0.000 2.276 180 K HA 0.461 4.781 4.320 0.000 0.000 0.285 180 K C 0.207 176.604 176.600 -0.339 0.000 1.062 180 K CA -0.692 55.455 56.287 -0.233 0.000 0.918 180 K CB 0.714 33.092 32.500 -0.204 0.000 1.055 180 K HN 0.130 nan 8.250 nan 0.000 0.477 181 F N 1.779 121.563 119.950 -0.278 0.000 2.553 181 F HA -0.009 4.518 4.527 0.000 0.000 0.356 181 F C 0.716 176.393 175.800 -0.205 0.000 1.142 181 F CA 0.333 58.208 58.000 -0.208 0.000 1.322 181 F CB 0.340 39.289 39.000 -0.086 0.000 1.126 181 F HN 0.380 nan 8.300 nan 0.000 0.599 182 Y N 1.818 122.296 120.300 0.298 0.000 2.316 182 Y HA 0.470 5.020 4.550 0.000 0.000 0.331 182 Y C 0.784 176.858 175.900 0.289 0.000 1.083 182 Y CA 0.366 58.620 58.100 0.257 0.000 1.206 182 Y CB 0.847 39.517 38.460 0.350 0.000 1.195 182 Y HN 0.860 nan 8.280 nan 0.000 0.497 183 G N 3.973 112.812 108.800 0.066 0.000 2.728 183 G HA2 -0.194 3.766 3.960 0.000 0.000 0.294 183 G HA3 -0.194 3.766 3.960 0.000 0.000 0.294 183 G C -2.245 172.394 174.900 -0.436 0.000 1.342 183 G CA -0.565 44.365 45.100 -0.283 0.000 0.866 183 G HN 0.527 nan 8.290 nan 0.000 0.534 184 P HA 0.266 nan 4.420 nan 0.000 0.257 184 P C 0.328 177.305 177.300 -0.539 0.000 1.281 184 P CA -0.061 62.717 63.100 -0.535 0.000 0.826 184 P CB -0.027 31.416 31.700 -0.427 0.000 1.237 185 F N 1.643 121.482 119.950 -0.185 0.000 2.496 185 F HA 0.171 4.699 4.527 0.000 0.000 0.344 185 F C 1.355 176.652 175.800 -0.838 0.000 1.155 185 F CA -0.701 57.053 58.000 -0.409 0.000 1.302 185 F CB -0.114 38.681 39.000 -0.342 0.000 1.159 185 F HN -0.223 nan 8.300 nan 0.000 0.595 186 V N -1.284 118.325 119.914 -0.508 0.000 2.864 186 V HA 0.496 4.617 4.120 0.000 0.000 0.314 186 V C -0.790 175.069 176.094 -0.392 0.000 1.073 186 V CA -1.228 60.763 62.300 -0.515 0.000 0.956 186 V CB 1.931 33.648 31.823 -0.176 0.000 1.023 186 V HN 0.699 nan 8.190 nan 0.000 0.435 187 D N 2.888 123.216 120.400 -0.121 0.000 2.558 187 D HA 0.333 4.973 4.640 0.000 0.000 0.221 187 D C 0.152 176.590 176.300 0.230 0.000 1.143 187 D CA -0.216 53.898 54.000 0.189 0.000 1.010 187 D CB -0.272 40.790 40.800 0.437 0.000 1.068 187 D HN 0.875 nan 8.370 nan 0.000 0.511 188 R N -0.285 120.278 120.500 0.104 0.000 2.663 188 R HA 0.336 4.676 4.340 0.000 0.000 0.267 188 R C -0.847 175.469 176.300 0.026 0.000 1.038 188 R CA -0.913 55.235 56.100 0.081 0.000 0.886 188 R CB 0.724 31.067 30.300 0.072 0.000 1.249 188 R HN -0.079 nan 8.270 nan 0.000 0.463 189 Q N 1.989 121.795 119.800 0.011 0.000 3.027 189 Q HA 0.140 4.481 4.340 0.000 0.000 0.260 189 Q C -0.361 175.640 176.000 0.002 0.000 1.379 189 Q CA -0.084 55.720 55.803 0.001 0.000 1.038 189 Q CB 0.710 29.445 28.738 -0.006 0.000 1.578 189 Q HN 0.687 nan 8.270 nan 0.000 0.571 190 T N -3.163 111.394 114.554 0.005 0.000 2.938 190 T HA 0.681 5.031 4.350 0.000 0.000 0.285 190 T C 0.133 174.839 174.700 0.011 0.000 1.028 190 T CA -1.067 61.037 62.100 0.006 0.000 1.005 190 T CB 1.511 70.382 68.868 0.006 0.000 1.157 190 T HN 0.292 nan 8.240 nan 0.000 0.550 191 A N 1.239 124.067 122.820 0.013 0.000 2.484 191 A HA 0.473 4.793 4.320 0.000 0.000 0.268 191 A C 0.101 177.704 177.584 0.033 0.000 1.114 191 A CA -0.230 51.819 52.037 0.019 0.000 0.780 191 A CB -0.583 18.427 19.000 0.016 0.000 1.061 191 A HN 0.723 nan 8.150 nan 0.000 0.505 192 Q N 0.518 120.346 119.800 0.046 0.000 2.315 192 Q HA 0.642 4.982 4.340 0.000 0.000 0.273 192 Q C -0.910 175.151 176.000 0.101 0.000 1.053 192 Q CA -0.568 55.290 55.803 0.092 0.000 0.817 192 Q CB 2.552 31.363 28.738 0.121 0.000 1.326 192 Q HN 0.938 nan 8.270 nan 0.000 0.423 193 A N 1.082 123.994 122.820 0.154 0.000 2.414 193 A HA 0.884 5.205 4.320 0.000 0.000 0.306 193 A C -1.073 176.671 177.584 0.267 0.000 1.054 193 A CA -0.518 51.605 52.037 0.143 0.000 0.724 193 A CB 1.498 20.551 19.000 0.089 0.000 1.267 193 A HN 0.726 nan 8.150 nan 0.000 0.418 194 A N 1.111 124.066 122.820 0.225 0.000 2.354 194 A HA 0.638 4.958 4.320 0.000 0.000 0.269 194 A C 0.888 178.594 177.584 0.202 0.000 1.109 194 A CA 0.278 52.512 52.037 0.328 0.000 0.800 194 A CB 0.047 19.167 19.000 0.201 0.000 1.045 194 A HN 1.854 nan 8.150 nan 0.000 0.489 195 G N 0.486 109.406 108.800 0.200 0.000 2.684 195 G HA2 0.431 4.392 3.960 0.000 0.000 0.255 195 G HA3 0.431 4.392 3.960 0.000 0.000 0.255 195 G C 0.494 175.443 174.900 0.082 0.000 1.219 195 G CA 0.319 45.488 45.100 0.115 0.000 0.901 195 G HN 1.249 nan 8.290 nan 0.000 0.548 196 T N -1.225 113.361 114.554 0.053 0.000 2.928 196 T HA 0.282 4.632 4.350 0.000 0.000 0.305 196 T C -0.248 174.466 174.700 0.024 0.000 1.035 196 T CA -0.318 61.802 62.100 0.033 0.000 1.145 196 T CB 1.405 70.288 68.868 0.024 0.000 0.963 196 T HN 0.431 nan 8.240 nan 0.000 0.545 197 D N 1.069 121.475 120.400 0.009 0.000 2.268 197 D HA 0.586 5.226 4.640 0.000 0.000 0.249 197 D C 0.024 176.310 176.300 -0.024 0.000 1.008 197 D CA -0.313 53.681 54.000 -0.012 0.000 0.939 197 D CB 1.647 42.436 40.800 -0.019 0.000 1.170 197 D HN 0.849 nan 8.370 nan 0.000 0.468 198 T N -1.657 112.870 114.554 -0.045 0.000 2.916 198 T HA 0.550 4.900 4.350 0.000 0.000 0.292 198 T C -0.148 174.476 174.700 -0.127 0.000 1.064 198 T CA -0.868 61.197 62.100 -0.057 0.000 1.011 198 T CB 1.189 70.042 68.868 -0.025 0.000 1.152 198 T HN 0.189 nan 8.240 nan 0.000 0.510 199 T N 1.858 116.281 114.554 -0.218 0.000 2.884 199 T HA 0.348 4.698 4.350 0.000 0.000 0.298 199 T C 0.492 174.971 174.700 -0.368 0.000 0.998 199 T CA -0.362 61.500 62.100 -0.397 0.000 1.124 199 T CB -0.154 68.221 68.868 -0.821 0.000 0.931 199 T HN 0.495 nan 8.240 nan 0.000 0.531 200 I N 4.179 124.581 120.570 -0.280 0.000 2.357 200 I HA 0.034 4.204 4.170 0.000 0.000 0.300 200 I C 1.767 177.780 176.117 -0.174 0.000 1.159 200 I CA -0.223 60.962 61.300 -0.192 0.000 1.339 200 I CB -0.134 37.780 38.000 -0.144 0.000 1.458 200 I HN 0.734 nan 8.210 nan 0.000 0.577 201 T N 4.554 119.038 114.554 -0.118 0.000 2.699 201 T HA -0.232 4.118 4.350 0.000 0.000 0.268 201 T C 1.848 176.578 174.700 0.049 0.000 1.036 201 T CA 1.408 63.559 62.100 0.086 0.000 1.147 201 T CB -0.117 68.930 68.868 0.298 0.000 0.862 201 T HN 0.536 nan 8.240 nan 0.000 0.446 202 L N 1.982 123.148 121.223 -0.095 0.000 2.012 202 L HA -0.105 4.235 4.340 0.000 0.000 0.210 202 L C 1.881 178.772 176.870 0.035 0.000 1.073 202 L CA 1.813 56.605 54.840 -0.080 0.000 0.748 202 L CB -0.844 41.071 42.059 -0.241 0.000 0.891 202 L HN 0.091 nan 8.230 nan 0.000 0.431 203 N N -0.695 118.017 118.700 0.020 0.000 2.188 203 N HA -0.116 4.624 4.740 0.000 0.000 0.184 203 N C 1.890 177.492 175.510 0.153 0.000 1.018 203 N CA 1.571 54.676 53.050 0.091 0.000 0.858 203 N CB -0.542 37.968 38.487 0.038 0.000 0.989 203 N HN 0.288 nan 8.380 nan 0.000 0.426 204 V N 1.478 121.456 119.914 0.107 0.000 2.343 204 V HA -0.161 3.960 4.120 0.000 0.000 0.247 204 V C 2.329 178.565 176.094 0.236 0.000 1.051 204 V CA 1.168 63.573 62.300 0.176 0.000 1.036 204 V CB -0.513 31.420 31.823 0.183 0.000 0.654 204 V HN 0.235 nan 8.190 nan 0.000 0.451 205 L N 0.008 121.341 121.223 0.183 0.000 2.046 205 L HA -0.165 4.175 4.340 0.000 0.000 0.208 205 L C 2.724 179.753 176.870 0.265 0.000 1.077 205 L CA 1.604 56.540 54.840 0.160 0.000 0.747 205 L CB -0.767 41.381 42.059 0.148 0.000 0.896 205 L HN 0.363 nan 8.230 nan 0.000 0.432 206 A N -0.820 122.165 122.820 0.275 0.000 1.933 206 A HA -0.279 4.041 4.320 0.000 0.000 0.218 206 A C 2.001 179.707 177.584 0.203 0.000 1.175 206 A CA 1.568 53.771 52.037 0.277 0.000 0.628 206 A CB -1.030 18.101 19.000 0.219 0.000 0.814 206 A HN 0.641 nan 8.150 nan 0.000 0.444 207 W N 0.579 121.865 121.300 -0.024 0.000 2.388 207 W HA -0.085 4.575 4.660 0.000 0.000 0.294 207 W C 1.674 178.049 176.519 -0.241 0.000 1.212 207 W CA 1.614 58.839 57.345 -0.199 0.000 1.271 207 W CB -0.236 29.164 29.460 -0.099 0.000 1.126 207 W HN 0.250 nan 8.180 nan 0.000 0.535 208 L N -0.901 120.237 121.223 -0.143 0.000 2.093 208 L HA -0.232 4.108 4.340 0.000 0.000 0.208 208 L C 2.241 178.952 176.870 -0.265 0.000 1.085 208 L CA 1.248 55.865 54.840 -0.372 0.000 0.755 208 L CB -1.077 40.790 42.059 -0.320 0.000 0.904 208 L HN -0.016 nan 8.230 nan 0.000 0.435 209 Y N -0.100 120.111 120.300 -0.148 0.000 2.181 209 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 209 Y C 2.670 178.432 175.900 -0.230 0.000 1.146 209 Y CA 1.150 59.170 58.100 -0.132 0.000 1.164 209 Y CB -0.342 38.067 38.460 -0.086 0.000 0.982 209 Y HN 0.147 nan 8.280 nan 0.000 0.515 210 A N 0.030 122.707 122.820 -0.238 0.000 1.933 210 A HA -0.183 4.137 4.320 0.000 0.000 0.218 210 A C 2.398 179.691 177.584 -0.485 0.000 1.175 210 A CA 1.739 53.477 52.037 -0.499 0.000 0.628 210 A CB -1.208 17.086 19.000 -1.177 0.000 0.814 210 A HN 0.430 nan 8.150 nan 0.000 0.444 211 A N -0.528 121.958 122.820 -0.558 0.000 1.877 211 A HA -0.021 4.299 4.320 0.000 0.000 0.216 211 A C 2.245 179.711 177.584 -0.197 0.000 1.186 211 A CA 1.843 53.633 52.037 -0.411 0.000 0.620 211 A CB -1.022 17.710 19.000 -0.447 0.000 0.822 211 A HN 0.395 nan 8.150 nan 0.000 0.443 212 V N 0.271 120.091 119.914 -0.156 0.000 2.287 212 V HA -0.294 3.826 4.120 0.000 0.000 0.248 212 V C 2.432 178.461 176.094 -0.108 0.000 1.053 212 V CA 2.144 64.349 62.300 -0.158 0.000 1.027 212 V CB -0.720 31.009 31.823 -0.157 0.000 0.646 212 V HN 0.582 nan 8.190 nan 0.000 0.447 213 I N 0.653 121.174 120.570 -0.082 0.000 2.264 213 I HA -0.270 3.900 4.170 0.000 0.000 0.248 213 I C 2.312 178.401 176.117 -0.047 0.000 1.111 213 I CA 1.749 63.020 61.300 -0.050 0.000 1.382 213 I CB -0.444 37.536 38.000 -0.033 0.000 1.060 213 I HN 0.406 nan 8.210 nan 0.000 0.418 214 N N 0.656 119.314 118.700 -0.069 0.000 2.461 214 N HA -0.063 4.677 4.740 0.000 0.000 0.188 214 N C 1.317 176.805 175.510 -0.035 0.000 1.134 214 N CA 1.048 54.076 53.050 -0.037 0.000 0.878 214 N CB 0.543 39.006 38.487 -0.039 0.000 0.972 214 N HN 0.480 nan 8.380 nan 0.000 0.456 215 G N 0.578 109.344 108.800 -0.057 0.000 2.179 215 G HA2 -0.197 3.764 3.960 0.000 0.000 0.220 215 G HA3 -0.197 3.764 3.960 0.000 0.000 0.220 215 G C -0.392 174.481 174.900 -0.045 0.000 0.990 215 G CA -0.003 45.068 45.100 -0.048 0.000 0.646 215 G HN 0.422 nan 8.290 nan 0.000 0.517 216 D N 0.796 121.165 120.400 -0.051 0.000 2.456 216 D HA 0.509 5.149 4.640 0.000 0.000 0.219 216 D C 1.550 177.738 176.300 -0.187 0.000 1.126 216 D CA -0.413 53.592 54.000 0.009 0.000 0.890 216 D CB 0.131 40.973 40.800 0.070 0.000 1.025 216 D HN 0.633 nan 8.370 nan 0.000 0.511 217 R N 3.066 123.384 120.500 -0.303 0.000 2.572 217 R HA 0.130 4.470 4.340 0.000 0.000 0.370 217 R C 1.586 177.444 176.300 -0.736 0.000 1.005 217 R CA -0.544 55.129 56.100 -0.713 0.000 1.146 217 R CB -0.384 29.665 30.300 -0.418 0.000 1.390 217 R HN 0.357 nan 8.270 nan 0.000 0.553 218 W N 1.838 122.896 121.300 -0.403 0.000 2.350 218 W HA -0.198 4.462 4.660 0.000 0.000 0.289 218 W C 0.757 177.157 176.519 -0.198 0.000 1.215 218 W CA 0.664 57.879 57.345 -0.217 0.000 1.236 218 W CB -0.899 28.528 29.460 -0.055 0.000 1.130 218 W HN 0.124 nan 8.180 nan 0.000 0.541 219 F N 0.683 120.047 119.950 -0.976 0.000 2.748 219 F HA 0.326 4.853 4.527 0.000 0.000 0.299 219 F C 1.080 176.646 175.800 -0.389 0.000 1.154 219 F CA -0.569 56.890 58.000 -0.902 0.000 1.446 219 F CB -1.455 36.729 39.000 -1.359 0.000 1.112 219 F HN -0.331 nan 8.300 nan 0.000 0.584 220 L N 2.498 123.339 121.223 -0.636 0.000 2.467 220 L HA 0.138 4.478 4.340 0.000 0.000 0.270 220 L C -0.094 176.698 176.870 -0.131 0.000 1.205 220 L CA -0.262 54.376 54.840 -0.337 0.000 0.828 220 L CB 0.327 42.137 42.059 -0.415 0.000 1.101 220 L HN 0.384 nan 8.230 nan 0.000 0.479 221 N N 0.369 119.040 118.700 -0.048 0.000 2.761 221 N HA 0.282 5.022 4.740 0.000 0.000 0.283 221 N C -0.113 175.377 175.510 -0.032 0.000 1.377 221 N CA -0.996 52.071 53.050 0.029 0.000 0.791 221 N CB 0.869 39.466 38.487 0.183 0.000 1.540 221 N HN 0.368 nan 8.380 nan 0.000 0.539 222 R N -0.909 119.522 120.500 -0.115 0.000 2.313 222 R HA 0.233 4.573 4.340 0.000 0.000 0.199 222 R C -0.605 175.325 176.300 -0.618 0.000 0.958 222 R CA 0.284 56.136 56.100 -0.414 0.000 1.047 222 R CB -0.308 29.631 30.300 -0.602 0.000 0.955 222 R HN 0.496 nan 8.270 nan 0.000 0.481 223 F N -1.823 118.119 119.950 -0.014 0.000 2.611 223 F HA 0.447 4.974 4.527 0.000 0.000 0.374 223 F C 0.695 176.491 175.800 -0.005 0.000 1.110 223 F CA -0.696 57.301 58.000 -0.005 0.000 1.090 223 F CB 1.215 40.218 39.000 0.004 0.000 1.388 223 F HN -0.350 nan 8.300 nan 0.000 0.501 224 T N -1.419 113.274 114.554 0.232 0.000 2.804 224 T HA 0.616 4.966 4.350 0.000 0.000 0.290 224 T C -1.145 173.629 174.700 0.123 0.000 1.099 224 T CA -0.294 61.881 62.100 0.124 0.000 1.011 224 T CB 1.821 70.734 68.868 0.075 0.000 1.291 224 T HN 0.787 nan 8.240 nan 0.000 0.523 225 T N 0.184 114.792 114.554 0.090 0.000 2.787 225 T HA 0.693 5.043 4.350 0.000 0.000 0.297 225 T C -0.807 173.945 174.700 0.085 0.000 1.221 225 T CA -0.201 61.958 62.100 0.097 0.000 1.006 225 T CB 1.302 70.251 68.868 0.134 0.000 1.328 225 T HN 0.968 nan 8.240 nan 0.000 0.509 226 T N 0.928 115.539 114.554 0.096 0.000 2.934 226 T HA 0.524 4.874 4.350 0.000 0.000 0.283 226 T C 1.644 176.419 174.700 0.125 0.000 1.005 226 T CA -0.905 61.247 62.100 0.087 0.000 1.041 226 T CB 0.873 69.785 68.868 0.074 0.000 1.042 226 T HN 0.503 nan 8.240 nan 0.000 0.505 227 L N 0.997 122.286 121.223 0.110 0.000 2.012 227 L HA -0.133 4.208 4.340 0.000 0.000 0.210 227 L C 3.034 180.018 176.870 0.191 0.000 1.073 227 L CA 1.546 56.477 54.840 0.152 0.000 0.748 227 L CB -0.517 41.607 42.059 0.109 0.000 0.891 227 L HN 0.837 nan 8.230 nan 0.000 0.431 228 N N 0.159 118.935 118.700 0.126 0.000 2.061 228 N HA -0.246 4.494 4.740 0.000 0.000 0.193 228 N C 1.361 176.931 175.510 0.099 0.000 1.030 228 N CA 2.081 55.192 53.050 0.101 0.000 0.856 228 N CB -0.109 38.419 38.487 0.069 0.000 1.023 228 N HN 0.332 nan 8.380 nan 0.000 0.424 229 D N -0.223 120.239 120.400 0.102 0.000 2.144 229 D HA -0.129 4.511 4.640 0.000 0.000 0.200 229 D C 1.685 178.040 176.300 0.092 0.000 0.978 229 D CA 0.478 54.526 54.000 0.080 0.000 0.833 229 D CB -0.520 40.325 40.800 0.074 0.000 0.961 229 D HN 0.324 nan 8.370 nan 0.000 0.470 230 F N 2.223 122.188 119.950 0.024 0.000 2.113 230 F HA -0.141 4.386 4.527 0.000 0.000 0.297 230 F C 1.876 177.694 175.800 0.030 0.000 1.103 230 F CA 1.145 59.157 58.000 0.019 0.000 1.248 230 F CB -0.198 38.820 39.000 0.030 0.000 0.999 230 F HN -0.171 nan 8.300 nan 0.000 0.475 231 N N 0.914 119.654 118.700 0.066 0.000 2.223 231 N HA -0.144 4.596 4.740 0.000 0.000 0.185 231 N C 2.018 177.480 175.510 -0.079 0.000 1.016 231 N CA 1.445 54.487 53.050 -0.012 0.000 0.863 231 N CB -0.475 38.091 38.487 0.133 0.000 0.983 231 N HN 0.382 nan 8.380 nan 0.000 0.429 232 L N 0.161 121.354 121.223 -0.050 0.000 2.056 232 L HA -0.109 4.231 4.340 0.000 0.000 0.207 232 L C 2.209 179.031 176.870 -0.080 0.000 1.078 232 L CA 0.784 55.598 54.840 -0.043 0.000 0.749 232 L CB -0.431 41.618 42.059 -0.017 0.000 0.901 232 L HN -0.039 nan 8.230 nan 0.000 0.433 233 V N -0.038 119.792 119.914 -0.140 0.000 2.283 233 V HA -0.213 3.907 4.120 0.000 0.000 0.243 233 V C 2.768 178.775 176.094 -0.145 0.000 1.039 233 V CA 1.706 63.928 62.300 -0.130 0.000 1.016 233 V CB -0.919 30.792 31.823 -0.186 0.000 0.650 233 V HN 0.439 nan 8.190 nan 0.000 0.449 234 A N -0.235 122.311 122.820 -0.456 0.000 1.917 234 A HA -0.279 4.041 4.320 0.000 0.000 0.219 234 A C 2.199 179.747 177.584 -0.059 0.000 1.182 234 A CA 2.420 54.184 52.037 -0.456 0.000 0.633 234 A CB -0.636 17.885 19.000 -0.799 0.000 0.819 234 A HN 0.526 nan 8.150 nan 0.000 0.448 235 M N -0.800 118.775 119.600 -0.042 0.000 2.539 235 M HA -0.119 4.361 4.480 0.000 0.000 0.261 235 M C 2.019 178.323 176.300 0.006 0.000 1.069 235 M CA 1.593 56.911 55.300 0.030 0.000 1.081 235 M CB -0.215 32.395 32.600 0.017 0.000 1.412 235 M HN 0.533 nan 8.290 nan 0.000 0.482 236 K N 0.348 120.725 120.400 -0.038 0.000 2.116 236 K HA -0.126 4.194 4.320 0.000 0.000 0.203 236 K C 0.711 177.130 176.600 -0.303 0.000 1.052 236 K CA 1.194 57.363 56.287 -0.196 0.000 0.952 236 K CB 0.104 32.407 32.500 -0.329 0.000 0.729 236 K HN 0.283 nan 8.250 nan 0.000 0.446 237 Y N 1.092 121.368 120.300 -0.040 0.000 2.470 237 Y HA 0.133 4.683 4.550 0.000 0.000 0.302 237 Y C 0.112 176.119 175.900 0.179 0.000 1.194 237 Y CA 0.010 58.132 58.100 0.036 0.000 1.271 237 Y CB -0.439 37.984 38.460 -0.062 0.000 1.092 237 Y HN 0.237 nan 8.280 nan 0.000 0.513 238 N N -0.388 118.426 118.700 0.190 0.000 2.758 238 N HA -0.271 4.469 4.740 0.000 0.000 0.248 238 N C -1.352 174.294 175.510 0.227 0.000 1.076 238 N CA 0.275 53.419 53.050 0.156 0.000 0.696 238 N CB -1.669 36.870 38.487 0.087 0.000 0.979 238 N HN 0.281 nan 8.380 nan 0.000 0.550 239 Y N 0.406 120.733 120.300 0.045 0.000 2.352 239 Y HA 0.393 4.943 4.550 0.000 0.000 0.326 239 Y C 0.943 176.873 175.900 0.050 0.000 1.166 239 Y CA -0.889 57.239 58.100 0.046 0.000 1.182 239 Y CB 1.010 39.496 38.460 0.044 0.000 1.216 239 Y HN 0.167 nan 8.280 nan 0.000 0.474 240 E N 4.688 124.958 120.200 0.117 0.000 2.414 240 E HA 0.155 4.505 4.350 0.000 0.000 0.263 240 E C -2.629 174.090 176.600 0.198 0.000 1.000 240 E CA -1.659 54.807 56.400 0.110 0.000 0.914 240 E CB 0.418 30.141 29.700 0.038 0.000 0.948 240 E HN 0.197 nan 8.360 nan 0.000 0.444 241 P HA -0.027 nan 4.420 nan 0.000 0.265 241 P C -1.021 176.464 177.300 0.308 0.000 1.193 241 P CA -0.120 63.114 63.100 0.222 0.000 0.765 241 P CB 0.419 32.217 31.700 0.162 0.000 0.823 242 L N 4.524 125.972 121.223 0.374 0.000 2.305 242 L HA 0.439 4.779 4.340 0.000 0.000 0.281 242 L C 0.439 177.489 176.870 0.301 0.000 1.085 242 L CA 0.471 55.558 54.840 0.413 0.000 0.813 242 L CB 0.535 42.789 42.059 0.326 0.000 1.157 242 L HN 0.451 nan 8.230 nan 0.000 0.436 243 T N 0.525 115.235 114.554 0.260 0.000 2.938 243 T HA 0.319 4.669 4.350 0.000 0.000 0.285 243 T C 0.640 175.334 174.700 -0.010 0.000 1.028 243 T CA -0.670 61.433 62.100 0.005 0.000 1.005 243 T CB 1.179 69.918 68.868 -0.216 0.000 1.157 243 T HN 0.574 nan 8.240 nan 0.000 0.550 244 Q N 0.116 119.903 119.800 -0.022 0.000 2.224 244 Q HA -0.107 4.234 4.340 0.000 0.000 0.203 244 Q C 1.563 177.551 176.000 -0.019 0.000 0.970 244 Q CA 1.665 57.466 55.803 -0.003 0.000 0.865 244 Q CB -0.416 28.322 28.738 0.001 0.000 0.922 244 Q HN 0.850 nan 8.270 nan 0.000 0.445 245 D N -0.234 120.112 120.400 -0.091 0.000 2.117 245 D HA -0.160 4.480 4.640 0.000 0.000 0.198 245 D C 1.661 177.957 176.300 -0.007 0.000 0.982 245 D CA 1.030 54.983 54.000 -0.079 0.000 0.828 245 D CB 0.161 40.875 40.800 -0.144 0.000 0.967 245 D HN 0.251 nan 8.370 nan 0.000 0.464 246 H N -0.390 118.712 119.070 0.052 0.000 2.387 246 H HA -0.043 4.513 4.556 0.000 0.000 0.299 246 H C 2.388 177.743 175.328 0.045 0.000 1.090 246 H CA 0.973 57.055 56.048 0.057 0.000 1.332 246 H CB -0.655 29.147 29.762 0.066 0.000 1.386 246 H HN 0.103 nan 8.280 nan 0.000 0.516 247 V N 1.528 121.529 119.914 0.146 0.000 2.255 247 V HA -0.250 3.870 4.120 0.000 0.000 0.247 247 V C 2.061 178.191 176.094 0.060 0.000 1.051 247 V CA 2.174 64.523 62.300 0.082 0.000 1.018 247 V CB -0.384 31.468 31.823 0.049 0.000 0.641 247 V HN 0.329 nan 8.190 nan 0.000 0.445 248 D N -0.096 120.336 120.400 0.053 0.000 2.144 248 D HA -0.120 4.520 4.640 0.000 0.000 0.199 248 D C 2.001 178.334 176.300 0.054 0.000 0.984 248 D CA 1.276 55.300 54.000 0.041 0.000 0.834 248 D CB -0.276 40.545 40.800 0.035 0.000 0.955 248 D HN 0.423 nan 8.370 nan 0.000 0.465 249 I N 0.306 120.929 120.570 0.089 0.000 2.454 249 I HA -0.199 3.971 4.170 0.000 0.000 0.254 249 I C 1.900 178.066 176.117 0.080 0.000 1.156 249 I CA 0.617 61.988 61.300 0.118 0.000 1.433 249 I CB -0.070 38.029 38.000 0.164 0.000 1.082 249 I HN -0.023 nan 8.210 nan 0.000 0.432 250 L N 0.414 121.660 121.223 0.038 0.000 2.599 250 L HA 0.065 4.406 4.340 0.000 0.000 0.230 250 L C 2.445 179.223 176.870 -0.153 0.000 1.141 250 L CA 0.219 55.020 54.840 -0.065 0.000 0.877 250 L CB -0.666 41.376 42.059 -0.030 0.000 1.009 250 L HN 0.249 nan 8.230 nan 0.000 0.447 251 G N 1.567 110.325 108.800 -0.069 0.000 2.491 251 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 251 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 251 G C -0.636 174.193 174.900 -0.118 0.000 1.180 251 G CA 0.768 45.822 45.100 -0.076 0.000 0.774 251 G HN 0.312 nan 8.290 nan 0.000 0.562 252 P HA -0.053 nan 4.420 nan 0.000 0.215 252 P C 2.057 179.248 177.300 -0.181 0.000 1.153 252 P CA 0.778 63.802 63.100 -0.127 0.000 0.853 252 P CB -0.123 31.502 31.700 -0.126 0.000 0.788 253 L N -1.355 119.697 121.223 -0.285 0.000 2.093 253 L HA -0.121 4.220 4.340 0.000 0.000 0.208 253 L C 2.583 179.149 176.870 -0.507 0.000 1.085 253 L CA 1.461 56.047 54.840 -0.424 0.000 0.755 253 L CB -1.027 40.643 42.059 -0.647 0.000 0.904 253 L HN 0.049 nan 8.230 nan 0.000 0.435 254 S N -0.137 115.246 115.700 -0.529 0.000 2.368 254 S HA -0.185 4.285 4.470 0.000 0.000 0.225 254 S C 2.118 176.673 174.600 -0.075 0.000 1.030 254 S CA 1.306 59.368 58.200 -0.230 0.000 0.999 254 S CB -0.042 63.087 63.200 -0.119 0.000 0.844 254 S HN 0.434 nan 8.310 nan 0.000 0.459 255 A N 0.796 123.557 122.820 -0.097 0.000 1.873 255 A HA -0.103 4.217 4.320 0.000 0.000 0.215 255 A C 2.165 179.721 177.584 -0.047 0.000 1.186 255 A CA 1.688 53.691 52.037 -0.057 0.000 0.616 255 A CB -0.999 17.966 19.000 -0.059 0.000 0.823 255 A HN 0.712 nan 8.150 nan 0.000 0.442 256 Q N -0.340 119.421 119.800 -0.066 0.000 2.135 256 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 256 Q C 1.889 177.880 176.000 -0.016 0.000 0.981 256 Q CA 2.259 58.035 55.803 -0.045 0.000 0.856 256 Q CB -0.177 28.527 28.738 -0.058 0.000 0.902 256 Q HN 0.769 nan 8.270 nan 0.000 0.425 257 T N -5.115 109.446 114.554 0.012 0.000 3.022 257 T HA 0.289 4.639 4.350 0.000 0.000 0.250 257 T C 1.241 175.962 174.700 0.036 0.000 1.060 257 T CA 0.505 62.634 62.100 0.049 0.000 1.013 257 T CB 0.581 69.542 68.868 0.154 0.000 0.982 257 T HN 0.470 nan 8.240 nan 0.000 0.508 258 G N 1.647 110.464 108.800 0.029 0.000 2.155 258 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 258 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 258 G C -0.015 174.904 174.900 0.033 0.000 0.983 258 G CA 0.294 45.403 45.100 0.016 0.000 0.676 258 G HN 0.673 nan 8.290 nan 0.000 0.528 259 I N 1.409 122.035 120.570 0.093 0.000 2.330 259 I HA 0.564 4.734 4.170 0.000 0.000 0.289 259 I C 0.964 177.173 176.117 0.152 0.000 1.001 259 I CA -0.557 60.801 61.300 0.097 0.000 1.193 259 I CB 1.540 39.584 38.000 0.073 0.000 1.345 259 I HN 0.270 nan 8.210 nan 0.000 0.461 260 A N 5.651 128.517 122.820 0.077 0.000 2.498 260 A HA 0.177 4.497 4.320 0.000 0.000 0.239 260 A C 1.369 179.017 177.584 0.108 0.000 1.068 260 A CA -0.261 51.821 52.037 0.075 0.000 0.766 260 A CB 0.463 19.483 19.000 0.034 0.000 1.003 260 A HN 0.660 nan 8.150 nan 0.000 0.497 261 V N 3.053 123.041 119.914 0.123 0.000 2.282 261 V HA -0.300 3.820 4.120 0.000 0.000 0.249 261 V C 2.395 178.495 176.094 0.011 0.000 1.057 261 V CA 2.482 64.857 62.300 0.125 0.000 1.032 261 V CB -0.952 30.920 31.823 0.080 0.000 0.645 261 V HN 0.825 nan 8.190 nan 0.000 0.447 262 L N -0.319 120.901 121.223 -0.005 0.000 2.201 262 L HA -0.161 4.179 4.340 0.000 0.000 0.212 262 L C 2.196 179.055 176.870 -0.020 0.000 1.105 262 L CA 1.232 56.051 54.840 -0.035 0.000 0.775 262 L CB -0.676 41.382 42.059 -0.001 0.000 0.913 262 L HN 0.361 nan 8.230 nan 0.000 0.440 263 D N -0.392 120.007 120.400 -0.002 0.000 2.149 263 D HA -0.188 4.452 4.640 0.000 0.000 0.201 263 D C 2.031 178.311 176.300 -0.032 0.000 0.972 263 D CA 1.042 55.041 54.000 -0.002 0.000 0.835 263 D CB -0.024 40.772 40.800 -0.007 0.000 0.966 263 D HN 0.133 nan 8.370 nan 0.000 0.476 264 M N -0.045 119.512 119.600 -0.073 0.000 2.229 264 M HA -0.060 4.420 4.480 0.000 0.000 0.264 264 M C 1.727 177.959 176.300 -0.115 0.000 1.063 264 M CA 1.104 56.317 55.300 -0.146 0.000 1.114 264 M CB -0.320 32.096 32.600 -0.307 0.000 1.387 264 M HN 0.018 nan 8.290 nan 0.000 0.420 265 C N -0.084 119.125 119.300 -0.153 0.000 2.422 265 C HA -0.014 4.446 4.460 0.000 0.000 0.279 265 C C 2.854 177.863 174.990 0.032 0.000 1.305 265 C CA 0.890 59.753 59.018 -0.258 0.000 1.757 265 C CB -1.755 25.632 27.740 -0.588 0.000 1.962 265 C HN 0.702 nan 8.230 nan 0.000 0.499 266 A N 0.394 123.239 122.820 0.042 0.000 1.930 266 A HA 0.104 4.425 4.320 0.000 0.000 0.217 266 A C 2.339 179.969 177.584 0.076 0.000 1.175 266 A CA 1.918 54.013 52.037 0.095 0.000 0.627 266 A CB -0.718 18.348 19.000 0.110 0.000 0.815 266 A HN 0.553 nan 8.150 nan 0.000 0.443 267 A N -0.396 122.451 122.820 0.046 0.000 1.898 267 A HA 0.004 4.324 4.320 0.000 0.000 0.216 267 A C 2.188 179.779 177.584 0.011 0.000 1.181 267 A CA 1.350 53.415 52.037 0.047 0.000 0.620 267 A CB -0.585 18.461 19.000 0.078 0.000 0.819 267 A HN 0.506 nan 8.150 nan 0.000 0.442 268 L N -0.603 120.624 121.223 0.007 0.000 2.046 268 L HA -0.212 4.128 4.340 0.000 0.000 0.208 268 L C 2.577 179.440 176.870 -0.011 0.000 1.077 268 L CA 2.230 57.069 54.840 -0.002 0.000 0.747 268 L CB -0.370 41.756 42.059 0.111 0.000 0.896 268 L HN 0.506 nan 8.230 nan 0.000 0.432 269 K N -0.315 120.139 120.400 0.090 0.000 2.020 269 K HA -0.253 4.067 4.320 0.000 0.000 0.212 269 K C 1.973 178.523 176.600 -0.084 0.000 1.050 269 K CA 1.853 58.141 56.287 0.001 0.000 0.929 269 K CB -0.001 32.558 32.500 0.099 0.000 0.714 269 K HN 0.270 nan 8.250 nan 0.000 0.443 270 E N 0.633 120.812 120.200 -0.035 0.000 2.150 270 E HA -0.157 4.193 4.350 0.000 0.000 0.193 270 E C 2.095 178.664 176.600 -0.052 0.000 0.985 270 E CA 0.844 57.225 56.400 -0.032 0.000 0.814 270 E CB -0.090 29.618 29.700 0.013 0.000 0.752 270 E HN 0.386 nan 8.360 nan 0.000 0.466 271 L N 0.263 121.439 121.223 -0.078 0.000 2.083 271 L HA -0.161 4.179 4.340 0.000 0.000 0.209 271 L C 2.477 179.248 176.870 -0.165 0.000 1.083 271 L CA 0.781 55.568 54.840 -0.088 0.000 0.752 271 L CB -0.320 41.657 42.059 -0.137 0.000 0.899 271 L HN 0.118 nan 8.230 nan 0.000 0.433 272 L N -1.137 119.891 121.223 -0.326 0.000 2.156 272 L HA -0.161 4.179 4.340 0.000 0.000 0.208 272 L C 2.464 179.023 176.870 -0.518 0.000 1.095 272 L CA 1.024 55.462 54.840 -0.669 0.000 0.770 272 L CB -0.330 41.048 42.059 -1.134 0.000 0.914 272 L HN 0.311 nan 8.230 nan 0.000 0.439 273 Q N -0.437 119.215 119.800 -0.246 0.000 2.269 273 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 273 Q C 1.100 177.101 176.000 0.002 0.000 0.946 273 Q CA 0.727 56.502 55.803 -0.047 0.000 0.877 273 Q CB 0.279 29.000 28.738 -0.030 0.000 0.963 273 Q HN 0.503 nan 8.270 nan 0.000 0.472 274 N N -0.712 117.982 118.700 -0.010 0.000 2.166 274 N HA 0.143 4.883 4.740 0.000 0.000 0.213 274 N C 0.451 175.991 175.510 0.051 0.000 1.222 274 N CA 0.851 53.920 53.050 0.031 0.000 0.900 274 N CB 1.718 40.231 38.487 0.045 0.000 1.055 274 N HN 0.184 nan 8.380 nan 0.000 0.515 275 G N 1.678 110.499 108.800 0.034 0.000 2.750 275 G HA2 -0.288 3.672 3.960 0.000 0.000 0.228 275 G HA3 -0.288 3.672 3.960 0.000 0.000 0.228 275 G C 0.471 175.453 174.900 0.138 0.000 1.367 275 G CA 0.023 45.162 45.100 0.065 0.000 0.871 275 G HN 0.142 nan 8.290 nan 0.000 0.560 276 M N 0.383 120.083 119.600 0.166 0.000 2.502 276 M HA 0.173 4.653 4.480 0.000 0.000 0.243 276 M C 1.118 177.494 176.300 0.127 0.000 1.130 276 M CA 0.723 56.190 55.300 0.279 0.000 1.055 276 M CB -0.301 32.468 32.600 0.281 0.000 1.457 276 M HN 0.682 nan 8.290 nan 0.000 0.488 277 N N 1.338 120.081 118.700 0.072 0.000 2.727 277 N HA -0.213 4.527 4.740 0.000 0.000 0.249 277 N C 0.778 176.264 175.510 -0.040 0.000 1.048 277 N CA -0.002 53.054 53.050 0.010 0.000 0.714 277 N CB -1.138 37.348 38.487 -0.001 0.000 0.959 277 N HN 0.722 nan 8.380 nan 0.000 0.544 278 G N -0.689 108.102 108.800 -0.015 0.000 2.304 278 G HA2 -0.388 3.572 3.960 0.000 0.000 0.252 278 G HA3 -0.388 3.572 3.960 0.000 0.000 0.252 278 G C 0.389 175.247 174.900 -0.069 0.000 1.014 278 G CA 0.708 45.788 45.100 -0.033 0.000 0.619 278 G HN 0.466 nan 8.290 nan 0.000 0.525 279 R N 0.929 121.334 120.500 -0.159 0.000 2.822 279 R HA 0.518 4.858 4.340 0.000 0.000 0.277 279 R C 0.693 176.981 176.300 -0.020 0.000 1.102 279 R CA 0.904 56.835 56.100 -0.282 0.000 1.207 279 R CB 0.238 29.993 30.300 -0.908 0.000 1.139 279 R HN 0.542 nan 8.270 nan 0.000 0.557 280 T N -2.223 112.363 114.554 0.054 0.000 2.906 280 T HA 0.614 4.964 4.350 0.000 0.000 0.295 280 T C -0.137 174.813 174.700 0.418 0.000 1.075 280 T CA -0.849 61.390 62.100 0.233 0.000 1.005 280 T CB 1.248 70.204 68.868 0.147 0.000 1.136 280 T HN 0.372 nan 8.240 nan 0.000 0.498 281 I N 2.629 123.412 120.570 0.355 0.000 2.410 281 I HA 0.352 4.522 4.170 0.000 0.000 0.286 281 I C 0.148 176.311 176.117 0.077 0.000 1.009 281 I CA -1.037 60.378 61.300 0.191 0.000 1.111 281 I CB 1.407 39.335 38.000 -0.120 0.000 1.262 281 I HN 0.782 nan 8.210 nan 0.000 0.443 282 L N 6.803 128.034 121.223 0.015 0.000 3.634 282 L HA -0.284 4.056 4.340 0.000 0.000 0.423 282 L C 1.235 178.203 176.870 0.163 0.000 1.253 282 L CA 0.721 55.579 54.840 0.030 0.000 0.885 282 L CB -1.680 40.316 42.059 -0.104 0.000 1.789 282 L HN 1.141 nan 8.230 nan 0.000 0.904 283 G N -0.974 107.919 108.800 0.155 0.000 2.196 283 G HA2 -0.363 3.597 3.960 0.000 0.000 0.268 283 G HA3 -0.363 3.597 3.960 0.000 0.000 0.268 283 G C 0.313 175.323 174.900 0.182 0.000 0.975 283 G CA 0.762 45.951 45.100 0.149 0.000 0.648 283 G HN 0.714 nan 8.290 nan 0.000 0.538 284 S N -0.806 115.053 115.700 0.265 0.000 2.608 284 S HA 0.666 5.136 4.470 0.000 0.000 0.291 284 S C 1.580 176.324 174.600 0.241 0.000 1.146 284 S CA 0.874 59.239 58.200 0.275 0.000 1.043 284 S CB 1.475 64.924 63.200 0.416 0.000 1.037 284 S HN 1.020 nan 8.310 nan 0.000 0.520 285 T N 0.792 115.442 114.554 0.161 0.000 3.022 285 T HA 0.274 4.624 4.350 0.000 0.000 0.250 285 T C 0.471 175.243 174.700 0.119 0.000 1.060 285 T CA 0.082 62.263 62.100 0.134 0.000 1.013 285 T CB -0.634 68.285 68.868 0.084 0.000 0.982 285 T HN 0.581 nan 8.240 nan 0.000 0.508 286 I N -1.264 119.356 120.570 0.084 0.000 3.067 286 I HA 0.631 4.801 4.170 0.000 0.000 0.312 286 I C -0.916 175.136 176.117 -0.108 0.000 1.073 286 I CA -2.152 59.154 61.300 0.010 0.000 1.016 286 I CB 1.300 39.277 38.000 -0.038 0.000 1.227 286 I HN -0.128 nan 8.210 nan 0.000 0.456 287 L N 2.920 124.047 121.223 -0.160 0.000 2.268 287 L HA 0.398 4.738 4.340 0.000 0.000 0.289 287 L C -0.004 176.496 176.870 -0.618 0.000 1.064 287 L CA -0.517 54.103 54.840 -0.367 0.000 0.824 287 L CB 0.042 42.097 42.059 -0.007 0.000 1.202 287 L HN 0.543 nan 8.230 nan 0.000 0.433 288 E N 3.234 122.644 120.200 -1.317 0.000 2.384 288 E HA -0.009 4.341 4.350 0.000 0.000 0.266 288 E C 0.107 176.423 176.600 -0.474 0.000 1.012 288 E CA 0.123 55.999 56.400 -0.873 0.000 0.901 288 E CB 1.304 30.367 29.700 -1.062 0.000 0.967 288 E HN 0.550 nan 8.360 nan 0.000 0.435 289 D N 1.451 121.681 120.400 -0.283 0.000 2.535 289 D HA -0.015 4.625 4.640 0.000 0.000 0.229 289 D C 0.030 176.238 176.300 -0.152 0.000 1.238 289 D CA -0.024 53.868 54.000 -0.179 0.000 0.824 289 D CB 0.234 40.899 40.800 -0.225 0.000 1.045 289 D HN 0.305 nan 8.370 nan 0.000 0.500 290 E N 0.222 120.296 120.200 -0.210 0.000 2.585 290 E HA 0.173 4.523 4.350 0.000 0.000 0.206 290 E C -0.764 175.617 176.600 -0.364 0.000 1.007 290 E CA -0.306 55.917 56.400 -0.294 0.000 1.028 290 E CB 0.369 29.838 29.700 -0.385 0.000 1.087 290 E HN 0.199 nan 8.360 nan 0.000 0.455 291 F N 1.250 121.208 119.950 0.014 0.000 2.460 291 F HA 0.152 4.679 4.527 0.000 0.000 0.341 291 F C 0.980 176.859 175.800 0.132 0.000 1.130 291 F CA -0.902 57.177 58.000 0.131 0.000 0.962 291 F CB 1.535 40.709 39.000 0.290 0.000 1.171 291 F HN -0.184 nan 8.300 nan 0.000 0.436 292 T N 0.303 115.034 114.554 0.296 0.000 2.824 292 T HA 0.305 4.655 4.350 0.000 0.000 0.277 292 T C -2.044 172.837 174.700 0.301 0.000 0.975 292 T CA -1.902 60.345 62.100 0.245 0.000 0.966 292 T CB 1.543 70.532 68.868 0.202 0.000 1.054 292 T HN 0.209 nan 8.240 nan 0.000 0.533 293 P HA 0.002 nan 4.420 nan 0.000 0.218 293 P C 1.065 178.528 177.300 0.272 0.000 1.148 293 P CA 0.860 64.102 63.100 0.236 0.000 0.822 293 P CB -0.124 31.704 31.700 0.214 0.000 0.784 294 F N 0.158 120.188 119.950 0.134 0.000 2.146 294 F HA -0.141 4.386 4.527 0.000 0.000 0.298 294 F C 1.960 177.868 175.800 0.181 0.000 1.096 294 F CA 1.475 59.566 58.000 0.151 0.000 1.275 294 F CB -1.020 38.080 39.000 0.167 0.000 1.008 294 F HN -0.081 nan 8.300 nan 0.000 0.480 295 D N -0.224 120.409 120.400 0.389 0.000 2.144 295 D HA -0.135 4.505 4.640 0.000 0.000 0.199 295 D C 2.561 179.073 176.300 0.354 0.000 0.984 295 D CA 1.134 55.332 54.000 0.330 0.000 0.834 295 D CB -0.631 40.408 40.800 0.399 0.000 0.955 295 D HN 0.103 nan 8.370 nan 0.000 0.465 296 V N 0.836 120.978 119.914 0.380 0.000 2.261 296 V HA -0.212 3.908 4.120 0.000 0.000 0.246 296 V C 2.705 178.948 176.094 0.249 0.000 1.047 296 V CA 1.114 63.642 62.300 0.379 0.000 1.015 296 V CB -0.504 31.416 31.823 0.162 0.000 0.642 296 V HN 0.056 nan 8.190 nan 0.000 0.446 297 V N 0.130 120.113 119.914 0.116 0.000 2.407 297 V HA -0.285 3.835 4.120 0.000 0.000 0.248 297 V C 2.555 178.681 176.094 0.052 0.000 1.055 297 V CA 2.432 64.750 62.300 0.029 0.000 1.049 297 V CB -0.848 30.919 31.823 -0.095 0.000 0.662 297 V HN 0.538 nan 8.190 nan 0.000 0.455 298 R N -0.096 120.459 120.500 0.093 0.000 2.073 298 R HA -0.234 4.106 4.340 0.000 0.000 0.234 298 R C 2.398 178.727 176.300 0.048 0.000 1.134 298 R CA 2.198 58.355 56.100 0.096 0.000 0.952 298 R CB -0.266 30.121 30.300 0.146 0.000 0.850 298 R HN 0.594 nan 8.270 nan 0.000 0.433 299 Q N -0.704 119.114 119.800 0.030 0.000 2.137 299 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 299 Q C 1.893 177.885 176.000 -0.013 0.000 0.960 299 Q CA 1.417 57.169 55.803 -0.086 0.000 0.847 299 Q CB 0.166 28.656 28.738 -0.412 0.000 0.915 299 Q HN 0.478 nan 8.270 nan 0.000 0.448 300 C N 0.135 119.498 119.300 0.106 0.000 2.468 300 C HA 0.022 4.482 4.460 0.000 0.000 0.277 300 C C 2.651 177.666 174.990 0.042 0.000 1.400 300 C CA 0.941 60.023 59.018 0.107 0.000 1.770 300 C CB -0.608 27.216 27.740 0.141 0.000 1.905 300 C HN 0.638 nan 8.230 nan 0.000 0.519 301 S N -0.577 115.138 115.700 0.024 0.000 2.524 301 S HA 0.336 4.806 4.470 0.000 0.000 0.215 301 S C 1.371 175.964 174.600 -0.012 0.000 0.986 301 S CA 0.939 59.139 58.200 -0.001 0.000 0.911 301 S CB -0.133 63.059 63.200 -0.014 0.000 0.805 301 S HN 0.988 nan 8.310 nan 0.000 0.501 302 G N 1.331 110.125 108.800 -0.010 0.000 2.221 302 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 302 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 302 G C 0.031 174.905 174.900 -0.042 0.000 1.041 302 G CA 0.034 45.123 45.100 -0.018 0.000 0.807 302 G HN 0.801 nan 8.290 nan 0.000 0.502 303 V N 1.338 121.218 119.914 -0.058 0.000 2.644 303 V HA 0.392 4.512 4.120 0.000 0.000 0.305 303 V C 1.332 177.242 176.094 -0.307 0.000 1.053 303 V CA 1.010 63.209 62.300 -0.169 0.000 1.186 303 V CB 0.520 32.255 31.823 -0.147 0.000 0.895 303 V HN 0.899 nan 8.190 nan 0.000 0.490 304 T N 2.413 116.717 114.554 -0.417 0.000 2.950 304 T HA 0.844 5.194 4.350 0.000 0.000 0.288 304 T C -0.821 173.449 174.700 -0.716 0.000 1.035 304 T CA -0.608 61.270 62.100 -0.371 0.000 1.028 304 T CB 1.784 70.582 68.868 -0.116 0.000 1.109 304 T HN 0.231 nan 8.240 nan 0.000 0.514 305 F N 0.000 119.998 119.950 0.079 0.000 2.286 305 F HA 0.000 4.527 4.527 0.000 0.000 0.279 305 F CA 0.000 58.034 58.000 0.057 0.000 1.383 305 F CB 0.000 39.074 39.000 0.123 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574