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 1uxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKKISIIGA GFVGSTTAHW LAAKELGDIV LLDIVEGVPQ GKALDLYEAS DATA SEQUENCE PIEGFDVRVT GTNNYADTAN SDVIVVTSGA XXXXXXXXXX XIKVNADITR DATA SEQUENCE ACISQAAPLS PNAVIIMVNN PLDAMTYLAA EVSGFPKERV IGQAGVLDAA DATA SEQUENCE RYRTFIAMEA GVSVQDVQAM LMGGHGDEMV PLPRFSTISG IPVSEFIAPD DATA SEQUENCE RLAQIVERTR KGGGEIVNLL KTGSAYYAPA AATAQMVEAV LKDKKRVMPV DATA SEQUENCE AAYLTGQYGL NDIYFGVPVI LGAGGVEKIL ELPLNEEEMA LLNASAKAVR DATA SEQUENCE ATLDTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 1.445 121.953 120.500 0.012 0.000 2.738 2 R HA 0.390 4.730 4.340 0.000 0.000 0.268 2 R C -0.194 176.111 176.300 0.009 0.000 1.062 2 R CA -0.605 55.502 56.100 0.010 0.000 1.158 2 R CB 0.366 30.672 30.300 0.009 0.000 1.046 2 R HN 0.438 nan 8.270 nan 0.000 0.493 3 K N 1.941 122.345 120.400 0.007 0.000 2.230 3 K HA 0.063 4.383 4.320 0.000 0.000 0.253 3 K C -0.069 176.535 176.600 0.007 0.000 1.008 3 K CA 0.121 56.412 56.287 0.008 0.000 0.910 3 K CB 0.480 32.983 32.500 0.006 0.000 0.994 3 K HN 0.439 nan 8.250 nan 0.000 0.495 4 K N 1.764 122.172 120.400 0.012 0.000 2.471 4 K HA 0.406 4.726 4.320 0.000 0.000 0.252 4 K C -1.138 175.473 176.600 0.017 0.000 0.938 4 K CA -0.471 55.824 56.287 0.013 0.000 0.796 4 K CB 0.858 33.369 32.500 0.019 0.000 1.161 4 K HN 0.437 nan 8.250 nan 0.000 0.425 5 I N 2.387 122.964 120.570 0.012 0.000 2.436 5 I HA 0.243 4.413 4.170 0.000 0.000 0.289 5 I C -0.596 175.529 176.117 0.014 0.000 1.010 5 I CA -0.631 60.679 61.300 0.016 0.000 1.098 5 I CB 2.247 40.253 38.000 0.010 0.000 1.266 5 I HN 0.442 nan 8.210 nan 0.000 0.434 6 S N 6.626 122.339 115.700 0.022 0.000 2.449 6 S HA 0.624 5.094 4.470 0.000 0.000 0.310 6 S C -0.308 174.300 174.600 0.013 0.000 1.096 6 S CA -0.468 57.741 58.200 0.014 0.000 1.095 6 S CB 0.993 64.208 63.200 0.025 0.000 1.007 6 S HN 0.349 nan 8.310 nan 0.000 0.474 7 I N 4.256 124.825 120.570 -0.002 0.000 2.354 7 I HA 0.325 4.495 4.170 0.000 0.000 0.286 7 I C -0.713 175.392 176.117 -0.020 0.000 1.007 7 I CA -0.587 60.713 61.300 0.000 0.000 1.167 7 I CB 0.963 38.965 38.000 0.004 0.000 1.320 7 I HN 0.390 nan 8.210 nan 0.000 0.458 8 I N 5.814 126.381 120.570 -0.006 0.000 2.291 8 I HA 0.446 4.616 4.170 0.000 0.000 0.292 8 I C 0.745 176.855 176.117 -0.010 0.000 1.064 8 I CA -0.341 60.950 61.300 -0.016 0.000 1.269 8 I CB 0.077 38.103 38.000 0.043 0.000 1.418 8 I HN 0.836 nan 8.210 nan 0.000 0.485 9 G N 4.836 113.616 108.800 -0.035 0.000 2.992 9 G HA2 0.123 4.083 3.960 0.000 0.000 0.677 9 G HA3 0.123 4.083 3.960 0.000 0.000 0.677 9 G C -0.038 174.838 174.900 -0.041 0.000 1.191 9 G CA -0.373 44.710 45.100 -0.029 0.000 1.178 9 G HN 0.931 nan 8.290 nan 0.000 0.506 10 A N 1.513 124.294 122.820 -0.064 0.000 2.929 10 A HA 0.739 5.059 4.320 0.000 0.000 0.279 10 A C 1.473 178.980 177.584 -0.128 0.000 1.418 10 A CA 1.170 53.157 52.037 -0.083 0.000 1.035 10 A CB -0.267 18.681 19.000 -0.086 0.000 1.047 10 A HN 1.906 nan 8.150 nan 0.000 0.609 11 G N -1.019 107.710 108.800 -0.118 0.000 2.630 11 G HA2 0.414 4.374 3.960 0.000 0.000 0.223 11 G HA3 0.414 4.374 3.960 0.000 0.000 0.223 11 G C 0.597 175.348 174.900 -0.248 0.000 1.434 11 G CA -0.424 44.560 45.100 -0.193 0.000 1.057 11 G HN 0.165 nan 8.290 nan 0.000 0.570 12 F N -0.670 119.145 119.950 -0.225 0.000 2.069 12 F HA -0.117 4.411 4.527 0.000 0.000 0.298 12 F C 2.973 178.653 175.800 -0.200 0.000 1.113 12 F CA 1.411 59.170 58.000 -0.401 0.000 1.214 12 F CB -0.620 37.957 39.000 -0.706 0.000 0.978 12 F HN 0.011 nan 8.300 nan 0.000 0.474 13 V N -0.405 119.582 119.914 0.122 0.000 2.358 13 V HA -0.189 3.931 4.120 0.000 0.000 0.246 13 V C 2.613 178.765 176.094 0.097 0.000 1.047 13 V CA 1.915 64.299 62.300 0.140 0.000 1.035 13 V CB -1.492 30.405 31.823 0.123 0.000 0.658 13 V HN 0.479 nan 8.190 nan 0.000 0.452 14 G N 0.374 109.200 108.800 0.043 0.000 2.404 14 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 14 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 14 G C 1.895 176.808 174.900 0.022 0.000 1.174 14 G CA 1.329 46.446 45.100 0.027 0.000 0.780 14 G HN 0.627 nan 8.290 nan 0.000 0.537 15 S N 0.189 115.878 115.700 -0.019 0.000 2.383 15 S HA -0.110 4.360 4.470 0.000 0.000 0.227 15 S C 2.229 176.854 174.600 0.041 0.000 1.026 15 S CA 2.036 60.223 58.200 -0.022 0.000 0.981 15 S CB -0.824 62.318 63.200 -0.097 0.000 0.818 15 S HN 0.246 nan 8.310 nan 0.000 0.472 16 T N 1.890 116.487 114.554 0.071 0.000 2.867 16 T HA -0.027 4.323 4.350 0.000 0.000 0.268 16 T C 1.885 176.684 174.700 0.165 0.000 1.057 16 T CA 1.713 63.877 62.100 0.105 0.000 1.136 16 T CB -0.807 68.162 68.868 0.167 0.000 0.874 16 T HN 0.548 nan 8.240 nan 0.000 0.466 17 T N 1.903 116.578 114.554 0.201 0.000 2.821 17 T HA 0.037 4.387 4.350 0.000 0.000 0.267 17 T C 2.422 177.228 174.700 0.178 0.000 1.046 17 T CA 1.020 63.266 62.100 0.243 0.000 1.139 17 T CB -0.427 68.533 68.868 0.154 0.000 0.871 17 T HN 0.433 nan 8.240 nan 0.000 0.454 18 A N 0.776 123.659 122.820 0.105 0.000 1.933 18 A HA -0.161 4.159 4.320 0.000 0.000 0.218 18 A C 1.974 179.599 177.584 0.067 0.000 1.175 18 A CA 1.993 54.064 52.037 0.057 0.000 0.628 18 A CB -0.948 18.066 19.000 0.023 0.000 0.814 18 A HN 0.758 nan 8.150 nan 0.000 0.444 19 H N -2.379 116.657 119.070 -0.057 0.000 2.293 19 H HA -0.230 4.327 4.556 0.000 0.000 0.300 19 H C 2.054 177.305 175.328 -0.127 0.000 1.082 19 H CA 1.735 57.700 56.048 -0.139 0.000 1.308 19 H CB -0.192 29.438 29.762 -0.221 0.000 1.375 19 H HN 0.688 nan 8.280 nan 0.000 0.495 20 W N 0.826 122.176 121.300 0.084 0.000 2.338 20 W HA -0.151 4.509 4.660 0.000 0.000 0.304 20 W C 2.462 178.958 176.519 -0.039 0.000 1.212 20 W CA 0.608 57.946 57.345 -0.012 0.000 1.264 20 W CB -0.127 29.316 29.460 -0.028 0.000 1.142 20 W HN 0.212 nan 8.180 nan 0.000 0.512 21 L N -0.313 121.019 121.223 0.182 0.000 2.093 21 L HA -0.137 4.203 4.340 0.000 0.000 0.208 21 L C 2.671 179.472 176.870 -0.116 0.000 1.085 21 L CA 1.094 55.957 54.840 0.038 0.000 0.755 21 L CB -1.239 40.836 42.059 0.027 0.000 0.904 21 L HN -0.007 nan 8.230 nan 0.000 0.435 22 A N 0.285 122.969 122.820 -0.226 0.000 1.902 22 A HA -0.178 4.142 4.320 0.000 0.000 0.217 22 A C 2.528 179.479 177.584 -1.055 0.000 1.181 22 A CA 1.712 53.372 52.037 -0.628 0.000 0.623 22 A CB -0.697 17.918 19.000 -0.642 0.000 0.818 22 A HN 0.389 nan 8.150 nan 0.000 0.443 23 A N -0.307 122.157 122.820 -0.594 0.000 2.019 23 A HA -0.149 4.171 4.320 0.000 0.000 0.219 23 A C 1.993 179.505 177.584 -0.120 0.000 1.164 23 A CA 1.736 53.594 52.037 -0.299 0.000 0.644 23 A CB -0.368 18.677 19.000 0.075 0.000 0.805 23 A HN 0.562 nan 8.150 nan 0.000 0.449 24 K N -1.019 119.321 120.400 -0.099 0.000 2.426 24 K HA 0.057 4.377 4.320 0.000 0.000 0.193 24 K C 0.235 176.809 176.600 -0.043 0.000 1.028 24 K CA 0.456 56.728 56.287 -0.025 0.000 1.047 24 K CB 0.148 32.651 32.500 0.005 0.000 0.821 24 K HN 0.591 nan 8.250 nan 0.000 0.513 25 E N 0.872 120.999 120.200 -0.122 0.000 2.360 25 E HA -0.220 4.130 4.350 0.000 0.000 0.238 25 E C 0.186 176.766 176.600 -0.033 0.000 1.186 25 E CA -0.137 56.227 56.400 -0.061 0.000 0.719 25 E CB -1.187 28.538 29.700 0.042 0.000 1.236 25 E HN 0.355 nan 8.360 nan 0.000 0.386 26 L N -0.800 120.394 121.223 -0.048 0.000 2.418 26 L HA 0.204 4.545 4.340 0.000 0.000 0.218 26 L C 1.305 178.164 176.870 -0.018 0.000 1.125 26 L CA 0.883 55.709 54.840 -0.023 0.000 0.835 26 L CB 0.298 42.347 42.059 -0.018 0.000 0.953 26 L HN 0.448 nan 8.230 nan 0.000 0.454 27 G N -1.630 107.152 108.800 -0.030 0.000 2.337 27 G HA2 0.014 3.975 3.960 0.000 0.000 0.298 27 G HA3 0.014 3.975 3.960 0.000 0.000 0.298 27 G C -1.870 173.011 174.900 -0.033 0.000 1.335 27 G CA -0.927 44.161 45.100 -0.020 0.000 0.875 27 G HN -0.204 nan 8.290 nan 0.000 0.579 28 D N -0.140 120.247 120.400 -0.021 0.000 2.372 28 D HA 0.452 5.092 4.640 0.000 0.000 0.243 28 D C 0.205 176.491 176.300 -0.023 0.000 1.121 28 D CA 0.677 54.661 54.000 -0.027 0.000 0.898 28 D CB 1.533 42.329 40.800 -0.006 0.000 1.202 28 D HN 0.359 nan 8.370 nan 0.000 0.428 29 I N 1.089 121.641 120.570 -0.030 0.000 2.465 29 I HA 0.227 4.397 4.170 0.000 0.000 0.291 29 I C -0.448 175.665 176.117 -0.007 0.000 1.014 29 I CA -0.937 60.351 61.300 -0.019 0.000 1.093 29 I CB 2.200 40.181 38.000 -0.032 0.000 1.267 29 I HN -0.096 nan 8.210 nan 0.000 0.431 30 V N 7.094 127.005 119.914 -0.005 0.000 2.409 30 V HA 0.397 4.518 4.120 0.000 0.000 0.291 30 V C -0.163 175.917 176.094 -0.024 0.000 1.020 30 V CA -0.508 61.786 62.300 -0.009 0.000 0.848 30 V CB 1.831 33.648 31.823 -0.010 0.000 0.990 30 V HN 0.480 nan 8.190 nan 0.000 0.430 31 L N 5.988 127.194 121.223 -0.029 0.000 2.265 31 L HA 0.566 4.907 4.340 0.000 0.000 0.289 31 L C -0.416 176.409 176.870 -0.075 0.000 1.033 31 L CA -0.162 54.652 54.840 -0.044 0.000 0.814 31 L CB 1.367 43.406 42.059 -0.035 0.000 1.203 31 L HN 0.521 nan 8.230 nan 0.000 0.423 32 L N 4.055 125.214 121.223 -0.107 0.000 2.334 32 L HA 0.653 4.993 4.340 0.000 0.000 0.273 32 L C -1.092 175.686 176.870 -0.153 0.000 1.013 32 L CA -0.187 54.548 54.840 -0.174 0.000 0.816 32 L CB 1.816 43.690 42.059 -0.309 0.000 1.278 32 L HN 0.567 nan 8.230 nan 0.000 0.431 33 D N 2.176 122.486 120.400 -0.151 0.000 2.622 33 D HA 0.234 4.875 4.640 0.000 0.000 0.255 33 D C 0.495 176.743 176.300 -0.087 0.000 1.246 33 D CA -0.391 53.547 54.000 -0.103 0.000 0.795 33 D CB 1.974 42.726 40.800 -0.081 0.000 1.369 33 D HN 0.608 nan 8.370 nan 0.000 0.425 34 I N -1.015 119.528 120.570 -0.045 0.000 3.030 34 I HA 0.155 4.325 4.170 0.000 0.000 0.270 34 I C 0.525 176.628 176.117 -0.024 0.000 1.211 34 I CA 0.068 61.357 61.300 -0.018 0.000 1.479 34 I CB 0.074 38.081 38.000 0.011 0.000 1.105 34 I HN -0.077 nan 8.210 nan 0.000 0.447 35 V N 3.241 123.134 119.914 -0.035 0.000 2.488 35 V HA 0.142 4.262 4.120 0.000 0.000 0.277 35 V C 0.312 176.382 176.094 -0.040 0.000 1.046 35 V CA -0.388 61.891 62.300 -0.035 0.000 0.986 35 V CB 0.695 32.493 31.823 -0.042 0.000 0.989 35 V HN 0.293 nan 8.190 nan 0.000 0.475 36 E N 3.014 123.195 120.200 -0.033 0.000 2.373 36 E HA 0.438 4.788 4.350 0.000 0.000 0.267 36 E C 1.256 177.834 176.600 -0.037 0.000 1.032 36 E CA 0.668 57.049 56.400 -0.033 0.000 0.889 36 E CB 0.903 30.588 29.700 -0.025 0.000 0.984 36 E HN 0.946 nan 8.360 nan 0.000 0.425 37 G N 1.476 110.253 108.800 -0.038 0.000 2.640 37 G HA2 -0.387 3.573 3.960 0.000 0.000 0.226 37 G HA3 -0.387 3.573 3.960 0.000 0.000 0.226 37 G C 1.174 176.046 174.900 -0.048 0.000 1.222 37 G CA 0.275 45.352 45.100 -0.039 0.000 0.729 37 G HN 0.418 nan 8.290 nan 0.000 0.516 38 V N 3.656 123.536 119.914 -0.057 0.000 2.231 38 V HA -0.172 3.948 4.120 0.000 0.000 0.248 38 V C 1.011 177.061 176.094 -0.073 0.000 1.054 38 V CA 3.202 65.458 62.300 -0.073 0.000 1.015 38 V CB -1.387 30.384 31.823 -0.086 0.000 0.638 38 V HN 0.580 nan 8.190 nan 0.000 0.444 39 P HA -0.160 nan 4.420 nan 0.000 0.217 39 P C 1.431 178.706 177.300 -0.043 0.000 1.151 39 P CA 1.375 64.437 63.100 -0.062 0.000 0.828 39 P CB 0.019 31.678 31.700 -0.068 0.000 0.788 40 Q N 0.222 119.998 119.800 -0.039 0.000 2.084 40 Q HA -0.059 4.282 4.340 0.000 0.000 0.202 40 Q C 2.588 178.574 176.000 -0.023 0.000 0.978 40 Q CA 2.205 57.992 55.803 -0.026 0.000 0.844 40 Q CB -1.543 27.178 28.738 -0.029 0.000 0.898 40 Q HN 0.295 nan 8.270 nan 0.000 0.426 41 G N 0.625 109.405 108.800 -0.034 0.000 2.404 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 41 G C 1.202 176.085 174.900 -0.030 0.000 1.174 41 G CA 0.715 45.795 45.100 -0.033 0.000 0.780 41 G HN 0.236 nan 8.290 nan 0.000 0.537 42 K N 0.588 120.963 120.400 -0.042 0.000 2.097 42 K HA 0.077 4.397 4.320 0.000 0.000 0.206 42 K C 2.924 179.518 176.600 -0.010 0.000 1.049 42 K CA 0.937 57.199 56.287 -0.041 0.000 0.933 42 K CB -0.184 32.275 32.500 -0.070 0.000 0.717 42 K HN 0.267 nan 8.250 nan 0.000 0.442 43 A N 1.395 124.217 122.820 0.004 0.000 1.873 43 A HA -0.146 4.174 4.320 0.000 0.000 0.215 43 A C 2.100 179.745 177.584 0.101 0.000 1.186 43 A CA 1.136 53.200 52.037 0.046 0.000 0.616 43 A CB -0.512 18.516 19.000 0.047 0.000 0.823 43 A HN 0.229 nan 8.150 nan 0.000 0.442 44 L N 0.243 121.505 121.223 0.066 0.000 2.093 44 L HA -0.135 4.205 4.340 0.000 0.000 0.208 44 L C 1.944 178.852 176.870 0.063 0.000 1.085 44 L CA 2.680 57.555 54.840 0.060 0.000 0.755 44 L CB -0.644 41.409 42.059 -0.010 0.000 0.904 44 L HN 0.468 nan 8.230 nan 0.000 0.435 45 D N -0.716 119.703 120.400 0.030 0.000 2.092 45 D HA -0.236 4.405 4.640 0.000 0.000 0.193 45 D C 2.147 178.469 176.300 0.036 0.000 0.994 45 D CA 1.619 55.627 54.000 0.015 0.000 0.828 45 D CB -0.209 40.586 40.800 -0.009 0.000 0.963 45 D HN 0.297 nan 8.370 nan 0.000 0.450 46 L N -0.291 120.958 121.223 0.045 0.000 2.083 46 L HA -0.127 4.213 4.340 0.000 0.000 0.209 46 L C 2.145 179.114 176.870 0.164 0.000 1.083 46 L CA 1.512 56.385 54.840 0.054 0.000 0.752 46 L CB -1.097 40.974 42.059 0.020 0.000 0.899 46 L HN 0.100 nan 8.230 nan 0.000 0.433 47 Y N 0.986 121.314 120.300 0.046 0.000 2.224 47 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 47 Y C 2.358 178.256 175.900 -0.004 0.000 1.146 47 Y CA 1.960 60.094 58.100 0.057 0.000 1.182 47 Y CB -0.259 38.219 38.460 0.030 0.000 0.983 47 Y HN 0.422 nan 8.280 nan 0.000 0.524 48 E N -0.890 119.429 120.200 0.198 0.000 2.478 48 E HA -0.045 4.305 4.350 0.000 0.000 0.198 48 E C 1.937 178.543 176.600 0.010 0.000 1.046 48 E CA 0.489 56.931 56.400 0.070 0.000 0.870 48 E CB -0.089 29.618 29.700 0.012 0.000 0.818 48 E HN 0.479 nan 8.360 nan 0.000 0.527 49 A N 1.032 123.853 122.820 0.002 0.000 2.178 49 A HA -0.052 4.268 4.320 0.000 0.000 0.211 49 A C 2.214 179.641 177.584 -0.262 0.000 1.157 49 A CA 0.731 52.725 52.037 -0.073 0.000 0.780 49 A CB -0.183 18.801 19.000 -0.026 0.000 0.828 49 A HN 0.273 nan 8.150 nan 0.000 0.476 50 S N 0.889 116.372 115.700 -0.362 0.000 2.370 50 S HA -0.092 4.378 4.470 0.000 0.000 0.226 50 S C -0.437 173.844 174.600 -0.531 0.000 1.033 50 S CA 1.579 59.262 58.200 -0.862 0.000 1.011 50 S CB -1.624 61.245 63.200 -0.552 0.000 0.852 50 S HN 0.403 nan 8.310 nan 0.000 0.457 51 P HA 0.112 nan 4.420 nan 0.000 0.221 51 P C 1.327 178.532 177.300 -0.158 0.000 1.150 51 P CA 0.761 63.765 63.100 -0.160 0.000 0.800 51 P CB -0.129 31.521 31.700 -0.083 0.000 0.787 52 I N -0.586 119.885 120.570 -0.166 0.000 2.233 52 I HA -0.168 4.002 4.170 0.000 0.000 0.243 52 I C 2.130 178.172 176.117 -0.123 0.000 1.093 52 I CA 1.338 62.569 61.300 -0.115 0.000 1.380 52 I CB -0.490 37.458 38.000 -0.085 0.000 1.067 52 I HN -0.099 nan 8.210 nan 0.000 0.413 53 E N 0.554 120.625 120.200 -0.215 0.000 2.230 53 E HA -0.003 4.347 4.350 0.000 0.000 0.192 53 E C 1.663 178.188 176.600 -0.124 0.000 0.987 53 E CA 0.948 57.267 56.400 -0.134 0.000 0.841 53 E CB -0.039 29.627 29.700 -0.056 0.000 0.783 53 E HN 0.550 nan 8.360 nan 0.000 0.481 54 G N 1.528 110.170 108.800 -0.263 0.000 2.141 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 54 G C 0.014 174.880 174.900 -0.055 0.000 0.984 54 G CA 0.243 45.265 45.100 -0.130 0.000 0.660 54 G HN 0.231 nan 8.290 nan 0.000 0.525 55 F N 0.136 120.084 119.950 -0.005 0.000 2.422 55 F HA 0.761 5.288 4.527 0.000 0.000 0.333 55 F C -0.320 175.457 175.800 -0.038 0.000 1.095 55 F CA -2.746 55.245 58.000 -0.016 0.000 1.038 55 F CB 1.253 40.245 39.000 -0.015 0.000 1.156 55 F HN -0.088 nan 8.300 nan 0.000 0.483 56 D N 3.594 124.119 120.400 0.207 0.000 2.485 56 D HA 0.378 5.018 4.640 0.000 0.000 0.221 56 D C -0.942 175.417 176.300 0.097 0.000 1.112 56 D CA 0.168 54.230 54.000 0.104 0.000 0.911 56 D CB 1.685 42.520 40.800 0.059 0.000 1.019 56 D HN 0.370 nan 8.370 nan 0.000 0.516 57 V N 2.939 122.900 119.914 0.079 0.000 2.577 57 V HA 0.313 4.433 4.120 0.000 0.000 0.303 57 V C 0.278 176.186 176.094 -0.311 0.000 1.042 57 V CA -0.876 61.393 62.300 -0.053 0.000 0.872 57 V CB 2.556 34.347 31.823 -0.053 0.000 0.998 57 V HN 0.252 nan 8.190 nan 0.000 0.423 58 R N 3.024 123.388 120.500 -0.227 0.000 2.220 58 R HA 0.500 4.840 4.340 0.000 0.000 0.340 58 R C -0.960 175.241 176.300 -0.164 0.000 1.076 58 R CA -0.255 55.695 56.100 -0.250 0.000 0.920 58 R CB 1.142 31.443 30.300 0.002 0.000 1.062 58 R HN 0.543 nan 8.270 nan 0.000 0.469 59 V N 3.438 123.213 119.914 -0.231 0.000 2.328 59 V HA 0.283 4.404 4.120 0.000 0.000 0.278 59 V C 0.392 176.590 176.094 0.174 0.000 1.021 59 V CA -0.644 61.652 62.300 -0.007 0.000 0.838 59 V CB 1.257 33.077 31.823 -0.006 0.000 0.999 59 V HN 0.814 nan 8.190 nan 0.000 0.447 60 T N 1.600 116.213 114.554 0.099 0.000 2.893 60 T HA 0.831 5.181 4.350 0.000 0.000 0.291 60 T C 0.008 174.728 174.700 0.033 0.000 1.028 60 T CA -0.484 61.670 62.100 0.091 0.000 0.995 60 T CB 2.061 70.974 68.868 0.076 0.000 1.051 60 T HN 0.823 nan 8.240 nan 0.000 0.470 61 G N -0.169 108.641 108.800 0.017 0.000 2.432 61 G HA2 0.683 4.643 3.960 0.000 0.000 0.331 61 G HA3 0.683 4.643 3.960 0.000 0.000 0.331 61 G C -0.908 173.974 174.900 -0.030 0.000 1.170 61 G CA -0.726 44.365 45.100 -0.016 0.000 0.943 61 G HN 0.974 nan 8.290 nan 0.000 0.483 62 T N -1.364 113.156 114.554 -0.057 0.000 2.749 62 T HA 0.354 4.704 4.350 0.000 0.000 0.310 62 T C -0.287 174.352 174.700 -0.102 0.000 1.496 62 T CA -0.619 61.440 62.100 -0.068 0.000 1.006 62 T CB 1.138 69.965 68.868 -0.068 0.000 1.457 62 T HN 0.462 nan 8.240 nan 0.000 0.497 63 N N 0.729 119.372 118.700 -0.094 0.000 2.159 63 N HA 0.230 4.970 4.740 0.000 0.000 0.217 63 N C -0.450 174.995 175.510 -0.108 0.000 1.223 63 N CA -0.381 52.607 53.050 -0.104 0.000 0.896 63 N CB 0.524 38.978 38.487 -0.054 0.000 1.064 63 N HN 0.310 nan 8.380 nan 0.000 0.518 64 N N 0.465 119.110 118.700 -0.092 0.000 2.437 64 N HA 0.098 4.838 4.740 0.000 0.000 0.259 64 N C -0.020 175.455 175.510 -0.059 0.000 0.983 64 N CA -0.172 52.858 53.050 -0.032 0.000 0.937 64 N CB 0.671 39.157 38.487 -0.000 0.000 1.122 64 N HN 0.068 nan 8.380 nan 0.000 0.499 65 Y N 2.212 122.513 120.300 0.002 0.000 2.403 65 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 65 Y C 2.188 178.092 175.900 0.008 0.000 1.143 65 Y CA 1.434 59.536 58.100 0.003 0.000 1.257 65 Y CB -0.020 38.441 38.460 0.001 0.000 0.984 65 Y HN 0.749 nan 8.280 nan 0.000 0.550 66 A N -0.195 122.706 122.820 0.136 0.000 2.019 66 A HA -0.183 4.137 4.320 0.000 0.000 0.219 66 A C 1.745 179.363 177.584 0.057 0.000 1.164 66 A CA 1.863 53.952 52.037 0.087 0.000 0.644 66 A CB -0.466 18.571 19.000 0.061 0.000 0.805 66 A HN 0.344 nan 8.150 nan 0.000 0.449 67 D N -0.537 119.882 120.400 0.032 0.000 2.371 67 D HA -0.066 4.574 4.640 0.000 0.000 0.221 67 D C 1.753 178.065 176.300 0.019 0.000 0.986 67 D CA 1.586 55.596 54.000 0.015 0.000 0.899 67 D CB -0.203 40.593 40.800 -0.008 0.000 0.902 67 D HN 0.659 nan 8.370 nan 0.000 0.530 68 T N -2.317 112.258 114.554 0.036 0.000 3.086 68 T HA 0.382 4.733 4.350 0.000 0.000 0.250 68 T C 0.940 175.680 174.700 0.068 0.000 1.074 68 T CA -0.283 61.846 62.100 0.048 0.000 0.988 68 T CB 0.180 69.089 68.868 0.068 0.000 0.988 68 T HN 0.035 nan 8.240 nan 0.000 0.530 69 A N 2.351 125.211 122.820 0.066 0.000 2.561 69 A HA 0.306 4.626 4.320 0.000 0.000 0.234 69 A C 0.887 178.502 177.584 0.052 0.000 1.055 69 A CA -0.073 52.002 52.037 0.063 0.000 0.756 69 A CB -0.507 18.525 19.000 0.053 0.000 0.986 69 A HN 0.592 nan 8.150 nan 0.000 0.505 70 N N 0.316 119.048 118.700 0.054 0.000 2.740 70 N HA -0.137 4.604 4.740 0.000 0.000 0.248 70 N C -0.326 175.209 175.510 0.042 0.000 1.062 70 N CA 1.229 54.304 53.050 0.042 0.000 0.704 70 N CB -1.552 36.953 38.487 0.029 0.000 0.968 70 N HN 0.606 nan 8.380 nan 0.000 0.547 71 S N 0.126 115.860 115.700 0.056 0.000 2.584 71 S HA 0.176 4.646 4.470 0.000 0.000 0.273 71 S C 1.197 175.829 174.600 0.053 0.000 1.311 71 S CA -0.671 57.560 58.200 0.052 0.000 1.034 71 S CB 1.409 64.645 63.200 0.060 0.000 0.939 71 S HN 0.113 nan 8.310 nan 0.000 0.513 72 D N 0.609 121.033 120.400 0.041 0.000 2.213 72 D HA 0.069 4.709 4.640 0.000 0.000 0.205 72 D C 0.076 176.407 176.300 0.051 0.000 0.961 72 D CA 1.025 55.047 54.000 0.037 0.000 0.853 72 D CB 0.365 41.179 40.800 0.024 0.000 0.967 72 D HN 0.189 nan 8.370 nan 0.000 0.496 73 V N 1.313 121.258 119.914 0.051 0.000 2.841 73 V HA 0.382 4.502 4.120 0.000 0.000 0.310 73 V C -0.524 175.604 176.094 0.056 0.000 1.090 73 V CA -0.716 61.617 62.300 0.056 0.000 0.930 73 V CB 3.005 34.851 31.823 0.040 0.000 1.014 73 V HN -0.103 nan 8.190 nan 0.000 0.425 74 I N 3.866 124.473 120.570 0.060 0.000 2.410 74 I HA 0.470 4.640 4.170 0.000 0.000 0.286 74 I C -0.722 175.415 176.117 0.033 0.000 1.009 74 I CA -0.765 60.564 61.300 0.049 0.000 1.111 74 I CB 2.024 40.056 38.000 0.053 0.000 1.262 74 I HN 0.269 nan 8.210 nan 0.000 0.443 75 V N 7.286 127.218 119.914 0.029 0.000 2.427 75 V HA 0.342 4.462 4.120 0.000 0.000 0.286 75 V C 0.001 176.107 176.094 0.022 0.000 1.034 75 V CA -0.612 61.703 62.300 0.025 0.000 0.893 75 V CB 1.993 33.834 31.823 0.030 0.000 0.982 75 V HN 0.380 nan 8.190 nan 0.000 0.452 76 V N 4.569 124.492 119.914 0.016 0.000 2.313 76 V HA 0.404 4.525 4.120 0.000 0.000 0.278 76 V C 0.491 176.596 176.094 0.019 0.000 1.017 76 V CA -0.213 62.096 62.300 0.015 0.000 0.823 76 V CB 1.366 33.190 31.823 0.002 0.000 1.010 76 V HN 1.033 nan 8.190 nan 0.000 0.443 77 T N -1.102 113.465 114.554 0.021 0.000 3.624 77 T HA 0.138 4.488 4.350 0.000 0.000 0.244 77 T C 0.849 175.560 174.700 0.017 0.000 1.063 77 T CA 0.234 62.349 62.100 0.025 0.000 1.252 77 T CB 0.380 69.267 68.868 0.033 0.000 1.021 77 T HN 0.605 nan 8.240 nan 0.000 0.590 78 S N -0.426 115.285 115.700 0.017 0.000 2.524 78 S HA 0.416 4.886 4.470 0.000 0.000 0.215 78 S C 1.369 175.978 174.600 0.015 0.000 0.986 78 S CA -0.178 58.031 58.200 0.015 0.000 0.911 78 S CB -0.165 63.050 63.200 0.025 0.000 0.805 78 S HN 0.767 nan 8.310 nan 0.000 0.501 79 G N 1.504 110.314 108.800 0.017 0.000 2.559 79 G HA2 0.483 4.443 3.960 0.000 0.000 0.235 79 G HA3 0.483 4.443 3.960 0.000 0.000 0.235 79 G C 0.336 175.245 174.900 0.015 0.000 1.266 79 G CA -0.105 45.004 45.100 0.015 0.000 0.847 79 G HN 0.665 nan 8.290 nan 0.000 0.583 93 K N 1.683 122.086 120.400 0.005 0.000 2.009 93 K HA -0.116 4.204 4.320 0.000 0.000 0.210 93 K C 1.880 178.482 176.600 0.004 0.000 1.049 93 K CA 2.017 58.306 56.287 0.004 0.000 0.929 93 K CB -0.154 32.348 32.500 0.003 0.000 0.714 93 K HN 0.149 nan 8.250 nan 0.000 0.440 94 V N 2.536 122.453 119.914 0.005 0.000 2.233 94 V HA -0.299 3.821 4.120 0.000 0.000 0.247 94 V C 1.889 177.987 176.094 0.006 0.000 1.050 94 V CA 1.952 64.255 62.300 0.005 0.000 1.010 94 V CB -0.593 31.234 31.823 0.006 0.000 0.637 94 V HN 0.369 nan 8.190 nan 0.000 0.444 95 N N 0.214 118.918 118.700 0.007 0.000 2.309 95 N HA -0.080 4.660 4.740 0.000 0.000 0.182 95 N C 1.853 177.366 175.510 0.005 0.000 1.018 95 N CA 1.435 54.490 53.050 0.008 0.000 0.876 95 N CB -0.273 38.220 38.487 0.010 0.000 0.972 95 N HN 0.527 nan 8.380 nan 0.000 0.434 96 A N 1.568 124.391 122.820 0.005 0.000 1.902 96 A HA -0.142 4.178 4.320 0.000 0.000 0.217 96 A C 1.840 179.424 177.584 -0.001 0.000 1.181 96 A CA 1.398 53.437 52.037 0.004 0.000 0.623 96 A CB -0.243 18.760 19.000 0.005 0.000 0.818 96 A HN 0.124 nan 8.150 nan 0.000 0.443 97 D N 0.002 120.402 120.400 -0.000 0.000 2.117 97 D HA -0.080 4.560 4.640 0.000 0.000 0.198 97 D C 1.958 178.256 176.300 -0.003 0.000 0.982 97 D CA 1.107 55.105 54.000 -0.003 0.000 0.828 97 D CB -0.298 40.502 40.800 -0.001 0.000 0.967 97 D HN 0.507 nan 8.370 nan 0.000 0.464 98 I N 1.122 121.694 120.570 0.003 0.000 2.179 98 I HA -0.239 3.931 4.170 0.000 0.000 0.242 98 I C 2.380 178.500 176.117 0.005 0.000 1.088 98 I CA 1.087 62.393 61.300 0.009 0.000 1.357 98 I CB -0.421 37.587 38.000 0.013 0.000 1.051 98 I HN -0.028 nan 8.210 nan 0.000 0.409 99 T N 0.270 114.823 114.554 -0.002 0.000 2.708 99 T HA -0.227 4.124 4.350 0.000 0.000 0.266 99 T C 2.011 176.692 174.700 -0.031 0.000 1.037 99 T CA 1.396 63.487 62.100 -0.014 0.000 1.146 99 T CB -0.324 68.534 68.868 -0.016 0.000 0.865 99 T HN 0.304 nan 8.240 nan 0.000 0.435 100 R N 0.940 121.422 120.500 -0.030 0.000 2.091 100 R HA -0.064 4.276 4.340 0.000 0.000 0.238 100 R C 2.563 178.824 176.300 -0.064 0.000 1.136 100 R CA 1.491 57.565 56.100 -0.044 0.000 0.959 100 R CB -0.447 29.835 30.300 -0.030 0.000 0.856 100 R HN 0.376 nan 8.270 nan 0.000 0.437 101 A N 0.181 122.971 122.820 -0.050 0.000 1.933 101 A HA -0.154 4.166 4.320 0.000 0.000 0.218 101 A C 2.435 179.948 177.584 -0.119 0.000 1.175 101 A CA 1.500 53.494 52.037 -0.072 0.000 0.628 101 A CB -0.720 18.263 19.000 -0.028 0.000 0.814 101 A HN 0.587 nan 8.150 nan 0.000 0.444 102 C N -0.516 118.756 119.300 -0.047 0.000 2.476 102 C HA -0.004 4.456 4.460 0.000 0.000 0.278 102 C C 2.528 177.464 174.990 -0.090 0.000 1.274 102 C CA 0.613 59.634 59.018 0.005 0.000 1.713 102 C CB -0.979 26.813 27.740 0.087 0.000 2.039 102 C HN 0.573 nan 8.230 nan 0.000 0.484 103 I N 2.514 123.024 120.570 -0.100 0.000 2.252 103 I HA -0.126 4.045 4.170 0.000 0.000 0.245 103 I C 2.711 178.719 176.117 -0.181 0.000 1.102 103 I CA 2.165 63.376 61.300 -0.147 0.000 1.385 103 I CB -1.673 36.231 38.000 -0.160 0.000 1.064 103 I HN 0.447 nan 8.210 nan 0.000 0.414 104 S N 0.739 116.337 115.700 -0.171 0.000 2.399 104 S HA -0.220 4.250 4.470 0.000 0.000 0.231 104 S C 1.784 176.261 174.600 -0.205 0.000 1.022 104 S CA 1.034 59.137 58.200 -0.161 0.000 0.983 104 S CB -0.480 62.642 63.200 -0.130 0.000 0.803 104 S HN 0.583 nan 8.310 nan 0.000 0.480 105 Q N 0.447 120.038 119.800 -0.349 0.000 2.297 105 Q HA 0.348 4.688 4.340 0.000 0.000 0.203 105 Q C 2.454 178.246 176.000 -0.347 0.000 0.931 105 Q CA 0.837 56.339 55.803 -0.502 0.000 0.885 105 Q CB -0.201 27.855 28.738 -1.136 0.000 0.991 105 Q HN 0.727 nan 8.270 nan 0.000 0.498 106 A N 1.165 123.851 122.820 -0.224 0.000 1.887 106 A HA 0.147 4.467 4.320 0.000 0.000 0.212 106 A C 2.304 179.899 177.584 0.018 0.000 1.198 106 A CA 1.018 53.074 52.037 0.031 0.000 0.628 106 A CB -0.716 18.366 19.000 0.136 0.000 0.847 106 A HN 0.305 nan 8.150 nan 0.000 0.449 107 A N 0.698 123.471 122.820 -0.077 0.000 1.903 107 A HA -0.132 4.188 4.320 0.000 0.000 0.219 107 A C 0.193 177.878 177.584 0.168 0.000 1.191 107 A CA 2.256 54.244 52.037 -0.082 0.000 0.638 107 A CB -1.887 16.875 19.000 -0.397 0.000 0.823 107 A HN 0.437 nan 8.150 nan 0.000 0.451 108 P HA -0.114 nan 4.420 nan 0.000 0.218 108 P C 1.215 178.573 177.300 0.096 0.000 1.148 108 P CA 0.898 64.055 63.100 0.096 0.000 0.822 108 P CB -0.115 31.603 31.700 0.029 0.000 0.784 109 L N -2.248 119.029 121.223 0.089 0.000 2.418 109 L HA 0.043 4.383 4.340 0.000 0.000 0.218 109 L C 0.449 177.378 176.870 0.098 0.000 1.125 109 L CA 0.888 55.780 54.840 0.085 0.000 0.835 109 L CB -0.224 41.888 42.059 0.090 0.000 0.953 109 L HN -0.158 nan 8.230 nan 0.000 0.454 110 S N -0.148 115.639 115.700 0.145 0.000 2.128 110 S HA 0.225 4.695 4.470 0.000 0.000 0.157 110 S C -1.710 173.012 174.600 0.203 0.000 1.650 110 S CA -0.718 57.570 58.200 0.147 0.000 1.269 110 S CB 0.884 64.175 63.200 0.152 0.000 1.227 110 S HN 0.040 nan 8.310 nan 0.000 0.405 111 P HA -0.071 nan 4.420 nan 0.000 0.221 111 P C 0.341 177.400 177.300 -0.402 0.000 1.145 111 P CA 1.064 64.076 63.100 -0.147 0.000 0.795 111 P CB 0.140 31.783 31.700 -0.095 0.000 0.775 112 N N -0.543 118.052 118.700 -0.176 0.000 2.230 112 N HA 0.174 4.914 4.740 0.000 0.000 0.202 112 N C 0.689 176.155 175.510 -0.074 0.000 1.119 112 N CA -0.047 52.904 53.050 -0.165 0.000 0.851 112 N CB 0.434 38.869 38.487 -0.086 0.000 0.990 112 N HN 0.127 nan 8.380 nan 0.000 0.497 113 A N 0.487 123.326 122.820 0.030 0.000 2.304 113 A HA 0.484 4.804 4.320 0.000 0.000 0.271 113 A C 0.229 177.935 177.584 0.203 0.000 1.091 113 A CA -0.273 51.847 52.037 0.138 0.000 0.812 113 A CB 0.786 19.905 19.000 0.198 0.000 1.056 113 A HN -0.020 nan 8.150 nan 0.000 0.489 114 V N 2.395 122.397 119.914 0.145 0.000 2.394 114 V HA 0.272 4.392 4.120 0.000 0.000 0.282 114 V C -0.065 176.106 176.094 0.129 0.000 1.031 114 V CA -0.075 62.311 62.300 0.143 0.000 0.881 114 V CB 1.057 32.930 31.823 0.084 0.000 0.982 114 V HN 0.656 nan 8.190 nan 0.000 0.451 115 I N 6.102 126.746 120.570 0.122 0.000 2.331 115 I HA 0.423 4.593 4.170 0.000 0.000 0.292 115 I C -0.341 175.790 176.117 0.024 0.000 0.998 115 I CA -0.156 61.167 61.300 0.040 0.000 1.267 115 I CB 1.233 39.201 38.000 -0.054 0.000 1.386 115 I HN 0.422 nan 8.210 nan 0.000 0.476 116 I N 6.976 127.555 120.570 0.016 0.000 2.390 116 I HA 0.251 4.421 4.170 0.000 0.000 0.283 116 I C -0.169 175.948 176.117 -0.001 0.000 1.016 116 I CA -0.624 60.684 61.300 0.013 0.000 1.151 116 I CB 1.549 39.562 38.000 0.023 0.000 1.293 116 I HN 0.526 nan 8.210 nan 0.000 0.458 117 M N 6.813 126.402 119.600 -0.019 0.000 2.235 117 M HA 0.273 4.753 4.480 0.000 0.000 0.351 117 M C -0.080 176.222 176.300 0.004 0.000 1.178 117 M CA 0.523 55.809 55.300 -0.024 0.000 1.143 117 M CB 1.277 33.838 32.600 -0.064 0.000 1.530 117 M HN 0.426 nan 8.290 nan 0.000 0.461 118 V N 1.877 121.802 119.914 0.018 0.000 3.431 118 V HA 0.210 4.330 4.120 0.000 0.000 0.255 118 V C 0.256 176.380 176.094 0.050 0.000 1.403 118 V CA -0.237 62.088 62.300 0.042 0.000 1.101 118 V CB -0.207 31.644 31.823 0.046 0.000 0.891 118 V HN 0.798 nan 8.190 nan 0.000 0.446 119 N N 2.835 121.554 118.700 0.031 0.000 2.353 119 N HA 0.036 4.776 4.740 0.000 0.000 0.248 119 N C -0.203 175.333 175.510 0.043 0.000 1.240 119 N CA 0.645 53.713 53.050 0.029 0.000 0.862 119 N CB -0.035 38.462 38.487 0.016 0.000 1.086 119 N HN 0.331 nan 8.380 nan 0.000 0.453 120 N N 1.516 120.238 118.700 0.037 0.000 2.466 120 N HA 0.367 5.107 4.740 0.000 0.000 0.294 120 N C -2.553 172.978 175.510 0.034 0.000 1.129 120 N CA -1.266 51.813 53.050 0.049 0.000 0.931 120 N CB 1.113 39.602 38.487 0.004 0.000 1.193 120 N HN 0.325 nan 8.380 nan 0.000 0.500 121 P HA -0.012 nan 4.420 nan 0.000 0.269 121 P C 1.294 178.646 177.300 0.086 0.000 1.252 121 P CA -0.313 62.835 63.100 0.080 0.000 0.780 121 P CB 0.817 32.554 31.700 0.062 0.000 0.829 122 L N 3.869 125.172 121.223 0.134 0.000 1.965 122 L HA -0.241 4.099 4.340 0.000 0.000 0.226 122 L C 1.415 178.307 176.870 0.037 0.000 1.083 122 L CA 2.460 57.353 54.840 0.088 0.000 0.790 122 L CB -1.146 40.980 42.059 0.112 0.000 0.898 122 L HN 0.294 nan 8.230 nan 0.000 0.439 123 D N -0.185 120.240 120.400 0.042 0.000 2.133 123 D HA -0.176 4.464 4.640 0.000 0.000 0.195 123 D C 2.113 178.489 176.300 0.126 0.000 0.997 123 D CA 1.689 55.748 54.000 0.098 0.000 0.840 123 D CB -0.056 40.818 40.800 0.123 0.000 0.947 123 D HN 0.528 nan 8.370 nan 0.000 0.452 124 A N 0.612 123.487 122.820 0.092 0.000 1.930 124 A HA -0.114 4.207 4.320 0.000 0.000 0.217 124 A C 2.150 179.773 177.584 0.065 0.000 1.175 124 A CA 1.121 53.206 52.037 0.079 0.000 0.627 124 A CB -0.294 18.728 19.000 0.038 0.000 0.815 124 A HN 0.078 nan 8.150 nan 0.000 0.443 125 M N -0.246 119.369 119.600 0.025 0.000 2.254 125 M HA -0.067 4.414 4.480 0.000 0.000 0.265 125 M C 2.035 178.291 176.300 -0.072 0.000 1.066 125 M CA 1.700 56.997 55.300 -0.006 0.000 1.123 125 M CB -1.814 30.784 32.600 -0.004 0.000 1.388 125 M HN 0.413 nan 8.290 nan 0.000 0.425 126 T N -0.432 114.033 114.554 -0.147 0.000 2.821 126 T HA -0.159 4.192 4.350 0.000 0.000 0.267 126 T C 1.693 176.039 174.700 -0.589 0.000 1.046 126 T CA 1.036 62.902 62.100 -0.389 0.000 1.139 126 T CB -0.434 68.126 68.868 -0.513 0.000 0.871 126 T HN 0.294 nan 8.240 nan 0.000 0.454 127 Y N 1.688 121.700 120.300 -0.480 0.000 2.181 127 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 127 Y C 2.109 177.955 175.900 -0.090 0.000 1.146 127 Y CA 0.738 58.743 58.100 -0.159 0.000 1.164 127 Y CB -0.540 38.017 38.460 0.161 0.000 0.982 127 Y HN 0.095 nan 8.280 nan 0.000 0.515 128 L N 0.532 121.858 121.223 0.172 0.000 2.046 128 L HA -0.086 4.254 4.340 0.000 0.000 0.208 128 L C 2.395 179.243 176.870 -0.037 0.000 1.077 128 L CA 2.166 57.064 54.840 0.098 0.000 0.747 128 L CB -1.317 40.773 42.059 0.053 0.000 0.896 128 L HN 0.229 nan 8.230 nan 0.000 0.432 129 A N -0.596 122.156 122.820 -0.113 0.000 1.972 129 A HA -0.070 4.250 4.320 0.000 0.000 0.219 129 A C 2.435 179.898 177.584 -0.203 0.000 1.169 129 A CA 1.671 53.608 52.037 -0.167 0.000 0.635 129 A CB -1.049 17.839 19.000 -0.186 0.000 0.810 129 A HN 0.579 nan 8.150 nan 0.000 0.446 130 A N -0.178 122.512 122.820 -0.216 0.000 1.898 130 A HA -0.134 4.186 4.320 0.000 0.000 0.216 130 A C 1.925 179.409 177.584 -0.167 0.000 1.181 130 A CA 1.534 53.460 52.037 -0.186 0.000 0.620 130 A CB -0.465 18.430 19.000 -0.174 0.000 0.819 130 A HN 0.625 nan 8.150 nan 0.000 0.442 131 E N -0.300 119.810 120.200 -0.149 0.000 2.017 131 E HA -0.137 4.213 4.350 0.000 0.000 0.193 131 E C 2.028 178.589 176.600 -0.065 0.000 0.997 131 E CA 1.489 57.840 56.400 -0.081 0.000 0.804 131 E CB -0.322 29.388 29.700 0.017 0.000 0.757 131 E HN 0.377 nan 8.360 nan 0.000 0.448 132 V N 1.612 121.481 119.914 -0.075 0.000 2.343 132 V HA -0.258 3.862 4.120 0.000 0.000 0.247 132 V C 2.555 178.579 176.094 -0.118 0.000 1.051 132 V CA 2.035 64.285 62.300 -0.084 0.000 1.036 132 V CB -0.641 31.127 31.823 -0.092 0.000 0.654 132 V HN 0.349 nan 8.190 nan 0.000 0.451 133 S N 0.169 115.750 115.700 -0.197 0.000 2.395 133 S HA 0.097 4.567 4.470 0.000 0.000 0.225 133 S C 1.890 176.467 174.600 -0.039 0.000 1.027 133 S CA 1.027 59.040 58.200 -0.313 0.000 0.965 133 S CB -0.147 62.584 63.200 -0.780 0.000 0.812 133 S HN 1.245 nan 8.310 nan 0.000 0.482 134 G N 0.601 109.401 108.800 -0.001 0.000 2.168 134 G HA2 -0.247 3.713 3.960 0.000 0.000 0.263 134 G HA3 -0.247 3.713 3.960 0.000 0.000 0.263 134 G C -0.049 174.984 174.900 0.222 0.000 0.977 134 G CA 0.306 45.455 45.100 0.082 0.000 0.659 134 G HN 0.437 nan 8.290 nan 0.000 0.533 135 F N 0.993 120.911 119.950 -0.054 0.000 2.485 135 F HA 0.449 4.976 4.527 0.000 0.000 0.327 135 F C -1.143 174.627 175.800 -0.051 0.000 1.203 135 F CA -2.493 55.482 58.000 -0.041 0.000 1.295 135 F CB -0.222 38.761 39.000 -0.029 0.000 1.191 135 F HN -0.131 nan 8.300 nan 0.000 0.588 136 P HA 0.018 nan 4.420 nan 0.000 0.266 136 P C 0.531 177.869 177.300 0.064 0.000 1.195 136 P CA -0.065 63.057 63.100 0.037 0.000 0.768 136 P CB 0.585 32.285 31.700 0.000 0.000 0.838 137 K N 2.394 122.798 120.400 0.007 0.000 2.113 137 K HA -0.186 4.135 4.320 0.000 0.000 0.208 137 K C 1.429 178.093 176.600 0.106 0.000 1.047 137 K CA 1.767 58.065 56.287 0.018 0.000 0.928 137 K CB -0.377 32.075 32.500 -0.080 0.000 0.716 137 K HN 0.474 nan 8.250 nan 0.000 0.446 138 E N 0.234 120.482 120.200 0.080 0.000 2.267 138 E HA -0.116 4.234 4.350 0.000 0.000 0.197 138 E C 1.356 178.016 176.600 0.100 0.000 0.998 138 E CA 0.835 57.285 56.400 0.084 0.000 0.830 138 E CB -0.067 29.664 29.700 0.052 0.000 0.751 138 E HN 0.199 nan 8.360 nan 0.000 0.491 139 R N 0.081 120.652 120.500 0.117 0.000 2.427 139 R HA 0.197 4.537 4.340 0.000 0.000 0.262 139 R C -0.614 175.793 176.300 0.179 0.000 0.943 139 R CA 0.025 56.211 56.100 0.143 0.000 1.081 139 R CB 0.882 31.268 30.300 0.142 0.000 1.166 139 R HN -0.065 nan 8.270 nan 0.000 0.534 140 V N 3.267 123.281 119.914 0.166 0.000 2.419 140 V HA 0.392 4.512 4.120 0.000 0.000 0.287 140 V C -0.126 176.067 176.094 0.165 0.000 1.017 140 V CA -0.808 61.560 62.300 0.112 0.000 0.844 140 V CB 1.369 33.223 31.823 0.052 0.000 1.011 140 V HN 0.147 nan 8.190 nan 0.000 0.429 141 I N 1.347 121.978 120.570 0.100 0.000 3.145 141 I HA 1.083 5.253 4.170 0.000 0.000 0.313 141 I C 0.112 176.250 176.117 0.035 0.000 1.122 141 I CA -0.901 60.479 61.300 0.134 0.000 0.987 141 I CB 2.671 40.745 38.000 0.122 0.000 1.236 141 I HN 0.562 nan 8.210 nan 0.000 0.453 142 G N 1.506 110.336 108.800 0.050 0.000 2.524 142 G HA2 0.453 4.413 3.960 0.000 0.000 0.310 142 G HA3 0.453 4.413 3.960 0.000 0.000 0.310 142 G C -1.700 173.206 174.900 0.009 0.000 1.279 142 G CA -0.421 44.683 45.100 0.007 0.000 0.974 142 G HN 0.609 nan 8.290 nan 0.000 0.484 143 Q N 0.319 120.123 119.800 0.006 0.000 2.278 143 Q HA 0.663 5.003 4.340 0.000 0.000 0.257 143 Q C 0.064 176.062 176.000 -0.004 0.000 0.928 143 Q CA 0.048 55.852 55.803 0.001 0.000 0.932 143 Q CB 1.484 30.231 28.738 0.014 0.000 1.221 143 Q HN 0.719 nan 8.270 nan 0.000 0.434 144 A N 3.160 125.951 122.820 -0.049 0.000 1.461 144 A HA 0.196 4.516 4.320 0.000 0.000 0.209 144 A C 1.278 178.795 177.584 -0.111 0.000 1.769 144 A CA 0.683 52.657 52.037 -0.105 0.000 1.456 144 A CB -0.730 18.071 19.000 -0.332 0.000 1.363 144 A HN 0.682 nan 8.150 nan 0.000 0.395 145 G N 0.295 109.014 108.800 -0.135 0.000 2.432 145 G HA2 -0.002 3.959 3.960 0.000 0.000 0.219 145 G HA3 -0.002 3.959 3.960 0.000 0.000 0.219 145 G C 1.398 176.248 174.900 -0.083 0.000 1.135 145 G CA 1.744 46.770 45.100 -0.124 0.000 0.767 145 G HN 0.490 nan 8.290 nan 0.000 0.550 146 V N 0.679 120.553 119.914 -0.066 0.000 2.407 146 V HA -0.131 3.990 4.120 0.000 0.000 0.248 146 V C 2.645 178.703 176.094 -0.059 0.000 1.055 146 V CA 1.644 63.907 62.300 -0.061 0.000 1.049 146 V CB -0.353 31.434 31.823 -0.060 0.000 0.662 146 V HN 0.394 nan 8.190 nan 0.000 0.455 147 L N 0.388 121.587 121.223 -0.041 0.000 2.027 147 L HA -0.120 4.220 4.340 0.000 0.000 0.206 147 L C 2.109 178.962 176.870 -0.029 0.000 1.074 147 L CA 2.077 56.900 54.840 -0.029 0.000 0.745 147 L CB -0.992 41.078 42.059 0.018 0.000 0.898 147 L HN 0.273 nan 8.230 nan 0.000 0.433 148 D N 0.244 120.635 120.400 -0.015 0.000 2.117 148 D HA -0.159 4.481 4.640 0.000 0.000 0.197 148 D C 2.165 178.456 176.300 -0.014 0.000 0.987 148 D CA 1.622 55.619 54.000 -0.006 0.000 0.829 148 D CB -0.224 40.565 40.800 -0.018 0.000 0.961 148 D HN 0.528 nan 8.370 nan 0.000 0.460 149 A N 0.967 123.765 122.820 -0.036 0.000 1.969 149 A HA 0.018 4.338 4.320 0.000 0.000 0.218 149 A C 2.291 179.879 177.584 0.006 0.000 1.169 149 A CA 1.843 53.876 52.037 -0.007 0.000 0.635 149 A CB -0.462 18.517 19.000 -0.036 0.000 0.810 149 A HN 0.232 nan 8.150 nan 0.000 0.445 150 A N -0.114 122.671 122.820 -0.060 0.000 1.930 150 A HA -0.118 4.202 4.320 0.000 0.000 0.217 150 A C 2.257 179.715 177.584 -0.211 0.000 1.175 150 A CA 1.319 53.288 52.037 -0.114 0.000 0.627 150 A CB -0.403 18.525 19.000 -0.120 0.000 0.815 150 A HN 0.530 nan 8.150 nan 0.000 0.443 151 R N -2.104 118.249 120.500 -0.245 0.000 2.066 151 R HA -0.132 4.208 4.340 0.000 0.000 0.232 151 R C 2.181 177.974 176.300 -0.845 0.000 1.131 151 R CA 1.640 57.393 56.100 -0.577 0.000 0.955 151 R CB -0.609 29.484 30.300 -0.344 0.000 0.851 151 R HN 0.687 nan 8.270 nan 0.000 0.432 152 Y N 1.933 121.999 120.300 -0.390 0.000 2.128 152 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 152 Y C 2.223 178.026 175.900 -0.161 0.000 1.154 152 Y CA 1.642 59.654 58.100 -0.147 0.000 1.149 152 Y CB -0.083 38.362 38.460 -0.026 0.000 0.976 152 Y HN -0.121 nan 8.280 nan 0.000 0.505 153 R N -0.849 119.584 120.500 -0.112 0.000 2.120 153 R HA -0.120 4.220 4.340 0.000 0.000 0.234 153 R C 2.180 178.337 176.300 -0.238 0.000 1.123 153 R CA 1.780 57.780 56.100 -0.166 0.000 0.975 153 R CB -0.589 29.670 30.300 -0.068 0.000 0.866 153 R HN 0.304 nan 8.270 nan 0.000 0.446 154 T N 0.854 115.216 114.554 -0.321 0.000 2.708 154 T HA -0.098 4.252 4.350 0.000 0.000 0.266 154 T C 1.343 175.944 174.700 -0.165 0.000 1.037 154 T CA 1.305 63.235 62.100 -0.283 0.000 1.146 154 T CB -0.220 68.414 68.868 -0.391 0.000 0.865 154 T HN 0.056 nan 8.240 nan 0.000 0.435 155 F N 1.212 121.084 119.950 -0.130 0.000 2.171 155 F HA 0.006 4.533 4.527 0.000 0.000 0.300 155 F C 2.279 177.962 175.800 -0.195 0.000 1.090 155 F CA -0.224 57.691 58.000 -0.142 0.000 1.293 155 F CB -1.070 37.851 39.000 -0.133 0.000 1.013 155 F HN 0.116 nan 8.300 nan 0.000 0.486 156 I N 0.266 120.749 120.570 -0.145 0.000 2.179 156 I HA -0.245 3.925 4.170 0.000 0.000 0.242 156 I C 2.643 178.671 176.117 -0.149 0.000 1.088 156 I CA 1.478 62.648 61.300 -0.217 0.000 1.357 156 I CB -1.778 35.998 38.000 -0.373 0.000 1.051 156 I HN 0.087 nan 8.210 nan 0.000 0.409 157 A N 0.695 123.430 122.820 -0.142 0.000 1.902 157 A HA -0.217 4.103 4.320 0.000 0.000 0.217 157 A C 2.405 179.951 177.584 -0.064 0.000 1.181 157 A CA 1.684 53.652 52.037 -0.116 0.000 0.623 157 A CB -0.557 18.380 19.000 -0.106 0.000 0.818 157 A HN 0.344 nan 8.150 nan 0.000 0.443 158 M N -1.328 118.256 119.600 -0.028 0.000 2.065 158 M HA -0.186 4.294 4.480 0.000 0.000 0.259 158 M C 2.251 178.551 176.300 -0.000 0.000 1.069 158 M CA 2.098 57.400 55.300 0.004 0.000 1.110 158 M CB -0.379 32.253 32.600 0.053 0.000 1.328 158 M HN 0.495 nan 8.290 nan 0.000 0.405 159 E N 0.697 120.895 120.200 -0.003 0.000 2.047 159 E HA -0.109 4.241 4.350 0.000 0.000 0.191 159 E C 1.820 178.424 176.600 0.007 0.000 0.987 159 E CA 1.920 58.319 56.400 -0.002 0.000 0.799 159 E CB -0.207 29.489 29.700 -0.008 0.000 0.752 159 E HN 0.406 nan 8.360 nan 0.000 0.449 160 A N -0.470 122.343 122.820 -0.012 0.000 2.119 160 A HA 0.240 4.560 4.320 0.000 0.000 0.217 160 A C 1.720 179.320 177.584 0.027 0.000 1.153 160 A CA 1.093 53.141 52.037 0.020 0.000 0.692 160 A CB -0.784 18.160 19.000 -0.092 0.000 0.799 160 A HN 0.557 nan 8.150 nan 0.000 0.458 161 G N -0.880 107.917 108.800 -0.004 0.000 2.225 161 G HA2 -0.036 3.924 3.960 0.000 0.000 0.264 161 G HA3 -0.036 3.924 3.960 0.000 0.000 0.264 161 G C 0.194 175.090 174.900 -0.007 0.000 1.060 161 G CA 0.733 45.834 45.100 0.003 0.000 0.833 161 G HN 1.802 nan 8.290 nan 0.000 0.498 162 V N -3.314 116.573 119.914 -0.045 0.000 3.126 162 V HA 0.926 5.046 4.120 0.000 0.000 0.314 162 V C 0.796 176.851 176.094 -0.066 0.000 1.138 162 V CA -0.298 61.967 62.300 -0.059 0.000 1.034 162 V CB 1.554 33.303 31.823 -0.123 0.000 1.075 162 V HN 1.267 nan 8.190 nan 0.000 0.442 163 S N 0.313 115.979 115.700 -0.056 0.000 2.560 163 S HA 0.152 4.622 4.470 0.000 0.000 0.284 163 S C 1.120 175.677 174.600 -0.072 0.000 1.327 163 S CA -0.005 58.163 58.200 -0.052 0.000 1.055 163 S CB 1.022 64.200 63.200 -0.038 0.000 0.868 163 S HN 1.945 nan 8.310 nan 0.000 0.506 164 V N 3.371 123.245 119.914 -0.067 0.000 2.913 164 V HA -0.079 4.041 4.120 0.000 0.000 0.260 164 V C 1.940 177.991 176.094 -0.072 0.000 1.098 164 V CA 1.367 63.619 62.300 -0.080 0.000 1.121 164 V CB -1.102 30.674 31.823 -0.079 0.000 0.714 164 V HN 0.911 nan 8.190 nan 0.000 0.487 165 Q N 0.208 119.973 119.800 -0.058 0.000 2.436 165 Q HA -0.071 4.269 4.340 0.000 0.000 0.209 165 Q C 0.966 176.938 176.000 -0.047 0.000 0.965 165 Q CA 1.203 56.977 55.803 -0.048 0.000 0.910 165 Q CB 0.005 28.723 28.738 -0.035 0.000 0.980 165 Q HN 0.706 nan 8.270 nan 0.000 0.491 166 D N -0.278 120.086 120.400 -0.061 0.000 2.395 166 D HA 0.085 4.725 4.640 0.000 0.000 0.213 166 D C -0.408 175.841 176.300 -0.086 0.000 1.110 166 D CA 0.183 54.145 54.000 -0.064 0.000 0.835 166 D CB 1.019 41.780 40.800 -0.066 0.000 0.965 166 D HN -0.074 nan 8.370 nan 0.000 0.505 167 V N 1.496 121.357 119.914 -0.089 0.000 2.398 167 V HA 0.304 4.424 4.120 0.000 0.000 0.286 167 V C 0.047 176.118 176.094 -0.038 0.000 1.026 167 V CA -0.643 61.603 62.300 -0.090 0.000 0.868 167 V CB 2.018 33.768 31.823 -0.121 0.000 0.982 167 V HN -0.119 nan 8.190 nan 0.000 0.443 168 Q N 2.590 122.388 119.800 -0.002 0.000 2.387 168 Q HA 0.895 5.235 4.340 0.000 0.000 0.273 168 Q C -0.712 175.339 176.000 0.085 0.000 1.089 168 Q CA -0.792 55.029 55.803 0.030 0.000 0.824 168 Q CB 2.835 31.591 28.738 0.030 0.000 1.367 168 Q HN 0.923 nan 8.270 nan 0.000 0.443 169 A N 1.719 124.590 122.820 0.085 0.000 2.577 169 A HA 0.677 4.997 4.320 0.000 0.000 0.297 169 A C -1.796 175.801 177.584 0.021 0.000 1.060 169 A CA -0.548 51.552 52.037 0.106 0.000 0.697 169 A CB 1.724 20.866 19.000 0.236 0.000 1.281 169 A HN 0.606 nan 8.150 nan 0.000 0.402 170 M N 1.995 121.594 119.600 -0.001 0.000 2.465 170 M HA 0.861 5.341 4.480 0.000 0.000 0.316 170 M C -1.572 174.653 176.300 -0.125 0.000 1.121 170 M CA -1.114 54.150 55.300 -0.060 0.000 0.934 170 M CB 1.283 33.846 32.600 -0.060 0.000 1.692 170 M HN 1.028 nan 8.290 nan 0.000 0.444 171 L N 1.826 122.953 121.223 -0.160 0.000 2.600 171 L HA 0.870 5.210 4.340 0.000 0.000 0.257 171 L C -1.233 175.511 176.870 -0.209 0.000 1.048 171 L CA -0.792 53.934 54.840 -0.190 0.000 0.869 171 L CB 1.605 43.535 42.059 -0.215 0.000 1.482 171 L HN 0.812 nan 8.230 nan 0.000 0.408 172 M N -0.950 118.510 119.600 -0.233 0.000 2.907 172 M HA 0.837 5.317 4.480 0.000 0.000 0.282 172 M C 0.659 176.696 176.300 -0.438 0.000 1.259 172 M CA -0.130 54.980 55.300 -0.316 0.000 0.753 172 M CB 1.925 34.352 32.600 -0.289 0.000 1.744 172 M HN 1.168 nan 8.290 nan 0.000 0.434 173 G N -0.028 108.246 108.800 -0.877 0.000 2.596 173 G HA2 0.039 3.999 3.960 0.000 0.000 0.258 173 G HA3 0.039 3.999 3.960 0.000 0.000 0.258 173 G C -0.175 174.227 174.900 -0.830 0.000 1.207 173 G CA -0.174 44.198 45.100 -1.213 0.000 0.954 173 G HN 1.313 nan 8.290 nan 0.000 0.551 174 G N -2.127 106.400 108.800 -0.456 0.000 3.085 174 G HA2 0.633 4.594 3.960 0.000 0.000 0.264 174 G HA3 0.633 4.594 3.960 0.000 0.000 0.264 174 G C -0.812 173.916 174.900 -0.287 0.000 1.206 174 G CA 0.007 44.888 45.100 -0.365 0.000 0.809 174 G HN 0.885 nan 8.290 nan 0.000 0.592 175 H N -0.088 118.944 119.070 -0.064 0.000 2.547 175 H HA 0.437 4.993 4.556 0.000 0.000 0.362 175 H C 1.491 176.807 175.328 -0.021 0.000 1.181 175 H CA 0.714 56.741 56.048 -0.036 0.000 1.376 175 H CB 0.902 30.654 29.762 -0.017 0.000 1.488 175 H HN 1.084 nan 8.280 nan 0.000 0.583 176 G N 2.540 111.421 108.800 0.135 0.000 2.690 176 G HA2 -0.431 3.529 3.960 0.000 0.000 0.334 176 G HA3 -0.431 3.529 3.960 0.000 0.000 0.334 176 G C 0.971 175.899 174.900 0.047 0.000 1.250 176 G CA 0.965 46.111 45.100 0.077 0.000 0.994 176 G HN 0.667 nan 8.290 nan 0.000 0.549 177 D N 1.504 121.930 120.400 0.043 0.000 2.263 177 D HA 0.007 4.647 4.640 0.000 0.000 0.208 177 D C 2.325 178.642 176.300 0.029 0.000 0.971 177 D CA 1.402 55.421 54.000 0.033 0.000 0.867 177 D CB -0.178 40.642 40.800 0.033 0.000 0.929 177 D HN 0.762 nan 8.370 nan 0.000 0.492 178 E N -0.269 119.946 120.200 0.025 0.000 2.478 178 E HA 0.050 4.400 4.350 0.000 0.000 0.194 178 E C 0.929 177.498 176.600 -0.052 0.000 1.045 178 E CA -0.286 56.119 56.400 0.009 0.000 0.868 178 E CB 0.330 30.033 29.700 0.005 0.000 0.885 178 E HN 0.245 nan 8.360 nan 0.000 0.505 179 M N 1.918 121.489 119.600 -0.048 0.000 2.228 179 M HA 0.070 4.551 4.480 0.000 0.000 0.351 179 M C -0.785 175.472 176.300 -0.073 0.000 1.233 179 M CA 0.174 55.420 55.300 -0.090 0.000 1.129 179 M CB 0.743 33.313 32.600 -0.049 0.000 1.604 179 M HN -0.229 nan 8.290 nan 0.000 0.457 180 V N 8.422 128.267 119.914 -0.115 0.000 2.257 180 V HA 0.367 4.488 4.120 0.000 0.000 0.269 180 V C -2.042 173.993 176.094 -0.098 0.000 1.040 180 V CA -1.405 60.849 62.300 -0.077 0.000 0.813 180 V CB 0.497 32.280 31.823 -0.067 0.000 1.065 180 V HN 0.741 nan 8.190 nan 0.000 0.457 181 P HA 0.286 nan 4.420 nan 0.000 0.275 181 P C -0.695 176.560 177.300 -0.075 0.000 1.228 181 P CA -0.138 62.892 63.100 -0.117 0.000 0.786 181 P CB 1.537 33.192 31.700 -0.076 0.000 0.927 182 L N 3.621 124.782 121.223 -0.104 0.000 2.475 182 L HA 0.242 4.582 4.340 0.000 0.000 0.253 182 L C -1.824 175.070 176.870 0.041 0.000 1.483 182 L CA -1.583 53.289 54.840 0.053 0.000 0.869 182 L CB 1.657 43.815 42.059 0.165 0.000 1.086 182 L HN 0.118 nan 8.230 nan 0.000 0.514 183 P HA -0.177 nan 4.420 nan 0.000 0.216 183 P C 1.593 178.935 177.300 0.071 0.000 1.150 183 P CA 1.173 64.328 63.100 0.092 0.000 0.843 183 P CB 0.153 31.931 31.700 0.130 0.000 0.787 184 R N -1.053 119.442 120.500 -0.008 0.000 2.159 184 R HA -0.088 4.252 4.340 0.000 0.000 0.237 184 R C 0.542 176.644 176.300 -0.331 0.000 1.131 184 R CA 1.084 57.070 56.100 -0.190 0.000 0.982 184 R CB -0.525 29.588 30.300 -0.312 0.000 0.868 184 R HN 0.136 nan 8.270 nan 0.000 0.453 185 F N 0.677 120.636 119.950 0.015 0.000 2.987 185 F HA 0.229 4.756 4.527 0.000 0.000 0.302 185 F C -0.246 175.567 175.800 0.021 0.000 1.221 185 F CA -0.378 57.629 58.000 0.011 0.000 1.307 185 F CB 0.675 39.669 39.000 -0.010 0.000 1.108 185 F HN -0.080 nan 8.300 nan 0.000 0.521 186 S N -0.834 114.957 115.700 0.151 0.000 2.540 186 S HA 0.886 5.356 4.470 0.000 0.000 0.275 186 S C -0.442 174.230 174.600 0.119 0.000 1.123 186 S CA -0.567 57.739 58.200 0.176 0.000 0.907 186 S CB 2.288 65.688 63.200 0.333 0.000 1.081 186 S HN 0.141 nan 8.310 nan 0.000 0.476 187 T N -0.681 113.924 114.554 0.084 0.000 2.843 187 T HA 0.712 5.062 4.350 0.000 0.000 0.302 187 T C -0.973 173.715 174.700 -0.021 0.000 1.232 187 T CA -0.910 61.220 62.100 0.049 0.000 1.009 187 T CB 1.018 69.922 68.868 0.059 0.000 1.254 187 T HN 0.698 nan 8.240 nan 0.000 0.504 188 I N 1.832 122.365 120.570 -0.061 0.000 2.420 188 I HA 0.371 4.541 4.170 0.000 0.000 0.282 188 I C 0.172 176.269 176.117 -0.034 0.000 1.019 188 I CA -0.738 60.457 61.300 -0.176 0.000 1.130 188 I CB 1.503 39.134 38.000 -0.616 0.000 1.262 188 I HN 0.951 nan 8.210 nan 0.000 0.454 189 S N 4.602 120.291 115.700 -0.019 0.000 3.614 189 S HA -0.217 4.253 4.470 0.000 0.000 0.360 189 S C 1.250 175.879 174.600 0.048 0.000 1.023 189 S CA 0.939 59.151 58.200 0.020 0.000 1.114 189 S CB -1.071 62.150 63.200 0.035 0.000 0.907 189 S HN 1.307 nan 8.310 nan 0.000 0.470 190 G N -0.647 108.180 108.800 0.045 0.000 2.225 190 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 190 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 190 G C 0.071 175.017 174.900 0.077 0.000 0.988 190 G CA 0.210 45.343 45.100 0.055 0.000 0.625 190 G HN 0.758 nan 8.290 nan 0.000 0.527 191 I N 2.416 123.060 120.570 0.122 0.000 2.365 191 I HA 0.345 4.515 4.170 0.000 0.000 0.291 191 I C -1.963 174.273 176.117 0.199 0.000 1.004 191 I CA -2.439 58.969 61.300 0.180 0.000 1.311 191 I CB 1.411 39.604 38.000 0.322 0.000 1.401 191 I HN -0.157 nan 8.210 nan 0.000 0.491 192 P HA -0.080 nan 4.420 nan 0.000 0.266 192 P C 1.053 178.488 177.300 0.225 0.000 1.195 192 P CA -0.100 63.074 63.100 0.123 0.000 0.768 192 P CB 0.542 32.279 31.700 0.061 0.000 0.838 193 V N 1.290 121.309 119.914 0.175 0.000 2.720 193 V HA -0.226 3.894 4.120 0.000 0.000 0.256 193 V C 1.756 177.996 176.094 0.243 0.000 1.082 193 V CA 2.107 64.528 62.300 0.202 0.000 1.101 193 V CB -1.898 29.988 31.823 0.106 0.000 0.693 193 V HN 0.580 nan 8.190 nan 0.000 0.479 194 S N 0.547 116.341 115.700 0.156 0.000 2.469 194 S HA -0.198 4.273 4.470 0.000 0.000 0.238 194 S C 1.770 176.419 174.600 0.081 0.000 0.998 194 S CA 1.422 59.683 58.200 0.102 0.000 0.957 194 S CB -0.454 62.778 63.200 0.054 0.000 0.764 194 S HN 0.703 nan 8.310 nan 0.000 0.514 195 E N 0.609 120.870 120.200 0.100 0.000 2.285 195 E HA 0.110 4.460 4.350 0.000 0.000 0.194 195 E C 0.905 177.376 176.600 -0.215 0.000 0.997 195 E CA 0.838 57.185 56.400 -0.088 0.000 0.845 195 E CB -0.232 29.358 29.700 -0.184 0.000 0.782 195 E HN 0.668 nan 8.360 nan 0.000 0.491 196 F N -0.624 119.325 119.950 -0.003 0.000 2.500 196 F HA 0.378 4.905 4.527 0.000 0.000 0.285 196 F C 0.637 176.434 175.800 -0.007 0.000 1.088 196 F CA 0.019 58.016 58.000 -0.006 0.000 1.432 196 F CB 0.498 39.492 39.000 -0.009 0.000 1.131 196 F HN -0.169 nan 8.300 nan 0.000 0.582 197 I N 0.110 120.800 120.570 0.200 0.000 2.436 197 I HA 0.511 4.682 4.170 0.000 0.000 0.289 197 I C -0.051 176.108 176.117 0.071 0.000 1.010 197 I CA -1.246 60.118 61.300 0.106 0.000 1.098 197 I CB 1.569 39.618 38.000 0.081 0.000 1.266 197 I HN -0.100 nan 8.210 nan 0.000 0.434 198 A N 7.401 130.249 122.820 0.046 0.000 2.406 198 A HA 0.361 4.682 4.320 0.000 0.000 0.243 198 A C -1.697 175.908 177.584 0.035 0.000 1.082 198 A CA -0.876 51.180 52.037 0.032 0.000 0.786 198 A CB -0.231 18.781 19.000 0.020 0.000 1.029 198 A HN 0.588 nan 8.150 nan 0.000 0.495 199 P HA -0.187 nan 4.420 nan 0.000 0.216 199 P C 0.435 177.754 177.300 0.031 0.000 1.157 199 P CA 1.788 64.907 63.100 0.033 0.000 0.880 199 P CB 0.098 31.812 31.700 0.024 0.000 0.791 200 D N -1.489 118.924 120.400 0.022 0.000 2.117 200 D HA -0.135 4.506 4.640 0.000 0.000 0.198 200 D C 2.081 178.391 176.300 0.017 0.000 0.982 200 D CA 1.039 55.049 54.000 0.017 0.000 0.828 200 D CB -0.539 40.267 40.800 0.010 0.000 0.967 200 D HN -0.001 nan 8.370 nan 0.000 0.464 201 R N 0.383 120.893 120.500 0.016 0.000 2.092 201 R HA -0.028 4.312 4.340 0.000 0.000 0.231 201 R C 2.024 178.337 176.300 0.021 0.000 1.119 201 R CA 0.593 56.699 56.100 0.010 0.000 0.970 201 R CB -0.786 29.520 30.300 0.010 0.000 0.864 201 R HN 0.111 nan 8.270 nan 0.000 0.440 202 L N 0.169 121.417 121.223 0.042 0.000 2.083 202 L HA 0.041 4.381 4.340 0.000 0.000 0.209 202 L C 2.057 178.982 176.870 0.091 0.000 1.083 202 L CA 2.104 56.988 54.840 0.074 0.000 0.752 202 L CB -0.873 41.242 42.059 0.092 0.000 0.899 202 L HN 0.282 nan 8.230 nan 0.000 0.433 203 A N -1.388 121.471 122.820 0.064 0.000 1.933 203 A HA -0.240 4.080 4.320 0.000 0.000 0.218 203 A C 2.163 179.775 177.584 0.046 0.000 1.175 203 A CA 1.686 53.758 52.037 0.058 0.000 0.628 203 A CB -0.463 18.561 19.000 0.038 0.000 0.814 203 A HN 0.640 nan 8.150 nan 0.000 0.444 204 Q N -0.637 119.176 119.800 0.022 0.000 2.119 204 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 204 Q C 1.988 177.977 176.000 -0.019 0.000 0.972 204 Q CA 1.333 57.130 55.803 -0.009 0.000 0.847 204 Q CB -0.267 28.452 28.738 -0.032 0.000 0.903 204 Q HN 0.733 nan 8.270 nan 0.000 0.433 205 I N 0.040 120.617 120.570 0.011 0.000 2.315 205 I HA -0.242 3.928 4.170 0.000 0.000 0.248 205 I C 2.175 178.404 176.117 0.187 0.000 1.117 205 I CA 0.729 62.052 61.300 0.038 0.000 1.404 205 I CB -0.157 37.875 38.000 0.053 0.000 1.071 205 I HN 0.033 nan 8.210 nan 0.000 0.419 206 V N 0.676 120.716 119.914 0.209 0.000 2.343 206 V HA -0.283 3.837 4.120 0.000 0.000 0.247 206 V C 2.521 178.697 176.094 0.138 0.000 1.051 206 V CA 2.109 64.541 62.300 0.219 0.000 1.036 206 V CB -0.541 31.371 31.823 0.148 0.000 0.654 206 V HN 0.406 nan 8.190 nan 0.000 0.451 207 E N 0.543 120.790 120.200 0.078 0.000 2.072 207 E HA -0.220 4.130 4.350 0.000 0.000 0.191 207 E C 2.347 178.971 176.600 0.038 0.000 0.985 207 E CA 1.416 57.843 56.400 0.046 0.000 0.801 207 E CB -0.349 29.361 29.700 0.017 0.000 0.750 207 E HN 0.436 nan 8.360 nan 0.000 0.452 208 R N -0.669 119.828 120.500 -0.005 0.000 2.120 208 R HA -0.088 4.252 4.340 0.000 0.000 0.234 208 R C 1.814 178.199 176.300 0.141 0.000 1.123 208 R CA 1.739 57.792 56.100 -0.077 0.000 0.975 208 R CB -0.242 29.795 30.300 -0.438 0.000 0.866 208 R HN 0.201 nan 8.270 nan 0.000 0.446 209 T N 0.235 114.961 114.554 0.288 0.000 2.777 209 T HA -0.054 4.296 4.350 0.000 0.000 0.266 209 T C 1.710 176.530 174.700 0.201 0.000 1.040 209 T CA 1.083 63.410 62.100 0.378 0.000 1.141 209 T CB -0.104 68.988 68.868 0.375 0.000 0.868 209 T HN 0.336 nan 8.240 nan 0.000 0.444 210 R N 1.091 121.672 120.500 0.134 0.000 2.105 210 R HA -0.012 4.329 4.340 0.000 0.000 0.239 210 R C 2.008 178.358 176.300 0.083 0.000 1.135 210 R CA 1.146 57.299 56.100 0.088 0.000 0.967 210 R CB -0.092 30.244 30.300 0.061 0.000 0.861 210 R HN 0.340 nan 8.270 nan 0.000 0.442 211 K N -0.401 120.047 120.400 0.080 0.000 2.374 211 K HA 0.104 4.424 4.320 0.000 0.000 0.196 211 K C 1.741 178.388 176.600 0.078 0.000 1.023 211 K CA 0.262 56.585 56.287 0.059 0.000 1.103 211 K CB 0.685 33.204 32.500 0.031 0.000 0.848 211 K HN 0.215 nan 8.250 nan 0.000 0.528 212 G N 1.676 110.556 108.800 0.132 0.000 2.513 212 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 212 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 212 G C 1.448 176.408 174.900 0.099 0.000 1.160 212 G CA 1.285 46.486 45.100 0.169 0.000 0.767 212 G HN 0.425 nan 8.290 nan 0.000 0.571 213 G N 0.632 109.470 108.800 0.063 0.000 2.404 213 G HA2 0.085 4.045 3.960 0.000 0.000 0.215 213 G HA3 0.085 4.045 3.960 0.000 0.000 0.215 213 G C 1.799 176.704 174.900 0.009 0.000 1.174 213 G CA 1.326 46.437 45.100 0.018 0.000 0.780 213 G HN 0.633 nan 8.290 nan 0.000 0.537 214 G N 0.393 109.200 108.800 0.012 0.000 2.432 214 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 214 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 214 G C 1.505 176.412 174.900 0.012 0.000 1.135 214 G CA 1.166 46.269 45.100 0.006 0.000 0.767 214 G HN 0.560 nan 8.290 nan 0.000 0.550 215 E N 0.081 120.296 120.200 0.026 0.000 2.085 215 E HA -0.140 4.210 4.350 0.000 0.000 0.194 215 E C 2.322 178.936 176.600 0.022 0.000 0.994 215 E CA 0.869 57.284 56.400 0.025 0.000 0.801 215 E CB -0.089 29.637 29.700 0.043 0.000 0.743 215 E HN 0.335 nan 8.360 nan 0.000 0.453 216 I N 0.779 121.365 120.570 0.025 0.000 2.353 216 I HA -0.171 4.000 4.170 0.000 0.000 0.248 216 I C 2.476 178.593 176.117 -0.001 0.000 1.119 216 I CA 0.608 61.915 61.300 0.012 0.000 1.417 216 I CB -1.057 36.947 38.000 0.006 0.000 1.078 216 I HN 0.110 nan 8.210 nan 0.000 0.421 217 V N 1.823 121.735 119.914 -0.003 0.000 2.287 217 V HA -0.274 3.847 4.120 0.000 0.000 0.248 217 V C 2.226 178.316 176.094 -0.006 0.000 1.053 217 V CA 1.809 64.103 62.300 -0.010 0.000 1.027 217 V CB -0.841 30.974 31.823 -0.012 0.000 0.646 217 V HN 0.426 nan 8.190 nan 0.000 0.447 218 N N -0.069 118.630 118.700 -0.002 0.000 2.364 218 N HA -0.077 4.663 4.740 0.000 0.000 0.183 218 N C 1.674 177.184 175.510 0.000 0.000 1.022 218 N CA 1.175 54.224 53.050 -0.001 0.000 0.883 218 N CB -0.223 38.264 38.487 0.000 0.000 0.965 218 N HN 0.431 nan 8.380 nan 0.000 0.438 219 L N 0.070 121.294 121.223 0.001 0.000 2.145 219 L HA 0.074 4.414 4.340 0.000 0.000 0.201 219 L C 2.108 178.980 176.870 0.003 0.000 1.075 219 L CA 0.456 55.298 54.840 0.003 0.000 0.773 219 L CB -0.248 41.814 42.059 0.006 0.000 0.936 219 L HN 0.047 nan 8.230 nan 0.000 0.451 220 L N -0.808 120.414 121.223 -0.002 0.000 2.156 220 L HA -0.126 4.214 4.340 0.000 0.000 0.208 220 L C 1.565 178.431 176.870 -0.007 0.000 1.095 220 L CA 0.503 55.340 54.840 -0.006 0.000 0.770 220 L CB -0.224 41.821 42.059 -0.022 0.000 0.914 220 L HN 0.279 nan 8.230 nan 0.000 0.439 221 K N -1.459 118.936 120.400 -0.007 0.000 3.658 221 K HA -0.286 4.034 4.320 0.000 0.000 0.372 221 K C 1.530 178.126 176.600 -0.006 0.000 0.598 221 K CA 2.268 58.553 56.287 -0.004 0.000 1.635 221 K CB -1.923 30.578 32.500 0.002 0.000 1.178 221 K HN 0.536 nan 8.250 nan 0.000 0.470 222 T N -2.091 112.455 114.554 -0.013 0.000 3.022 222 T HA 0.432 4.782 4.350 0.000 0.000 0.250 222 T C 0.843 175.526 174.700 -0.029 0.000 1.060 222 T CA 0.883 62.977 62.100 -0.010 0.000 1.013 222 T CB 1.029 69.900 68.868 0.004 0.000 0.982 222 T HN 0.524 nan 8.240 nan 0.000 0.508 223 G N 0.763 109.525 108.800 -0.063 0.000 2.682 223 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 223 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 223 G C -1.111 173.746 174.900 -0.072 0.000 1.341 223 G CA -0.289 44.757 45.100 -0.091 0.000 0.784 223 G HN 0.473 nan 8.290 nan 0.000 0.497 224 S N -0.910 114.754 115.700 -0.059 0.000 2.767 224 S HA 0.827 5.297 4.470 0.000 0.000 0.300 224 S C 0.554 175.177 174.600 0.040 0.000 1.123 224 S CA 0.038 58.229 58.200 -0.016 0.000 0.992 224 S CB 1.308 64.500 63.200 -0.013 0.000 1.138 224 S HN 1.896 nan 8.310 nan 0.000 0.550 225 A N 0.198 123.036 122.820 0.030 0.000 2.466 225 A HA 0.492 4.813 4.320 0.000 0.000 0.238 225 A C 0.147 177.809 177.584 0.130 0.000 1.074 225 A CA 0.246 52.291 52.037 0.012 0.000 0.774 225 A CB -0.603 18.394 19.000 -0.005 0.000 1.015 225 A HN 1.476 nan 8.150 nan 0.000 0.498 226 Y N -2.845 117.402 120.300 -0.088 0.000 2.476 226 Y HA 0.206 4.757 4.550 0.000 0.000 0.281 226 Y C 1.335 177.224 175.900 -0.019 0.000 1.126 226 Y CA -0.118 57.933 58.100 -0.082 0.000 1.084 226 Y CB -0.424 37.960 38.460 -0.126 0.000 1.339 226 Y HN 0.427 nan 8.280 nan 0.000 0.556 227 Y N 1.975 122.233 120.300 -0.070 0.000 2.114 227 Y HA -0.049 4.501 4.550 0.000 0.000 0.284 227 Y C 2.845 178.895 175.900 0.250 0.000 1.143 227 Y CA 2.159 60.354 58.100 0.157 0.000 1.135 227 Y CB -0.886 37.577 38.460 0.006 0.000 0.980 227 Y HN 0.319 nan 8.280 nan 0.000 0.499 228 A N -0.220 122.731 122.820 0.219 0.000 1.897 228 A HA -0.051 4.269 4.320 0.000 0.000 0.215 228 A C -0.133 177.474 177.584 0.037 0.000 1.181 228 A CA 1.265 53.345 52.037 0.071 0.000 0.620 228 A CB -1.765 17.243 19.000 0.014 0.000 0.821 228 A HN 0.283 nan 8.150 nan 0.000 0.443 229 P HA -0.117 nan 4.420 nan 0.000 0.215 229 P C 1.722 179.072 177.300 0.084 0.000 1.153 229 P CA 1.961 65.103 63.100 0.071 0.000 0.853 229 P CB -0.064 31.692 31.700 0.093 0.000 0.788 230 A N -0.156 122.766 122.820 0.171 0.000 1.930 230 A HA -0.052 4.268 4.320 0.000 0.000 0.217 230 A C 2.294 179.930 177.584 0.088 0.000 1.175 230 A CA 1.875 54.056 52.037 0.240 0.000 0.627 230 A CB -1.558 17.710 19.000 0.448 0.000 0.815 230 A HN 0.178 nan 8.150 nan 0.000 0.443 231 A N -0.016 122.689 122.820 -0.191 0.000 1.902 231 A HA 0.169 4.489 4.320 0.000 0.000 0.217 231 A C 2.499 179.858 177.584 -0.375 0.000 1.181 231 A CA 2.030 53.596 52.037 -0.784 0.000 0.623 231 A CB -0.995 17.422 19.000 -0.970 0.000 0.818 231 A HN 1.005 nan 8.150 nan 0.000 0.443 232 A N -0.875 121.826 122.820 -0.198 0.000 1.877 232 A HA -0.098 4.223 4.320 0.000 0.000 0.216 232 A C 2.322 179.857 177.584 -0.081 0.000 1.186 232 A CA 2.356 54.319 52.037 -0.125 0.000 0.620 232 A CB -1.334 17.624 19.000 -0.069 0.000 0.822 232 A HN 0.434 nan 8.150 nan 0.000 0.443 233 T N 0.388 114.919 114.554 -0.038 0.000 2.708 233 T HA -0.028 4.322 4.350 0.000 0.000 0.266 233 T C 2.213 176.908 174.700 -0.009 0.000 1.037 233 T CA 1.634 63.733 62.100 -0.003 0.000 1.146 233 T CB -0.489 68.402 68.868 0.038 0.000 0.865 233 T HN 0.601 nan 8.240 nan 0.000 0.435 234 A N 1.131 123.940 122.820 -0.019 0.000 1.933 234 A HA -0.170 4.150 4.320 0.000 0.000 0.218 234 A C 2.255 179.811 177.584 -0.047 0.000 1.175 234 A CA 1.858 53.891 52.037 -0.007 0.000 0.628 234 A CB -0.722 18.296 19.000 0.029 0.000 0.814 234 A HN 0.576 nan 8.150 nan 0.000 0.444 235 Q N -1.010 118.731 119.800 -0.098 0.000 2.167 235 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 235 Q C 2.018 177.988 176.000 -0.050 0.000 0.970 235 Q CA 1.531 57.280 55.803 -0.089 0.000 0.855 235 Q CB -0.171 28.493 28.738 -0.123 0.000 0.911 235 Q HN 0.718 nan 8.270 nan 0.000 0.438 236 M N -0.776 118.801 119.600 -0.038 0.000 2.200 236 M HA -0.138 4.342 4.480 0.000 0.000 0.265 236 M C 2.086 178.384 176.300 -0.004 0.000 1.066 236 M CA 0.880 56.170 55.300 -0.017 0.000 1.127 236 M CB 0.088 32.683 32.600 -0.008 0.000 1.379 236 M HN 0.093 nan 8.290 nan 0.000 0.420 237 V N 0.497 120.410 119.914 -0.001 0.000 2.343 237 V HA -0.272 3.848 4.120 0.000 0.000 0.247 237 V C 2.246 178.343 176.094 0.004 0.000 1.051 237 V CA 2.107 64.412 62.300 0.009 0.000 1.036 237 V CB -0.787 31.046 31.823 0.015 0.000 0.654 237 V HN 0.538 nan 8.190 nan 0.000 0.451 238 E N 0.328 120.525 120.200 -0.005 0.000 2.077 238 E HA -0.233 4.117 4.350 0.000 0.000 0.193 238 E C 2.243 178.839 176.600 -0.006 0.000 0.989 238 E CA 1.347 57.742 56.400 -0.007 0.000 0.800 238 E CB -0.199 29.491 29.700 -0.017 0.000 0.746 238 E HN 0.562 nan 8.360 nan 0.000 0.452 239 A N 0.539 123.354 122.820 -0.008 0.000 1.940 239 A HA -0.150 4.170 4.320 0.000 0.000 0.219 239 A C 2.371 179.957 177.584 0.003 0.000 1.176 239 A CA 1.557 53.591 52.037 -0.005 0.000 0.631 239 A CB -0.587 18.409 19.000 -0.007 0.000 0.814 239 A HN 0.232 nan 8.150 nan 0.000 0.446 240 V N 0.016 119.935 119.914 0.007 0.000 2.283 240 V HA -0.204 3.916 4.120 0.000 0.000 0.243 240 V C 2.540 178.641 176.094 0.010 0.000 1.039 240 V CA 1.799 64.107 62.300 0.013 0.000 1.016 240 V CB -0.769 31.067 31.823 0.021 0.000 0.650 240 V HN 0.571 nan 8.190 nan 0.000 0.449 241 L N -0.424 120.805 121.223 0.009 0.000 2.079 241 L HA -0.177 4.163 4.340 0.000 0.000 0.210 241 L C 2.152 179.025 176.870 0.005 0.000 1.081 241 L CA 1.658 56.503 54.840 0.008 0.000 0.752 241 L CB -0.496 41.567 42.059 0.006 0.000 0.896 241 L HN 0.299 nan 8.230 nan 0.000 0.433 242 K N -0.827 119.575 120.400 0.003 0.000 2.373 242 K HA 0.025 4.345 4.320 0.000 0.000 0.202 242 K C -0.152 176.450 176.600 0.003 0.000 1.025 242 K CA -0.097 56.191 56.287 0.003 0.000 1.115 242 K CB 0.341 32.842 32.500 0.001 0.000 0.858 242 K HN -0.015 nan 8.250 nan 0.000 0.525 243 D N 2.053 122.456 120.400 0.003 0.000 2.697 243 D HA -0.174 4.466 4.640 0.000 0.000 0.235 243 D C 0.200 176.501 176.300 0.002 0.000 1.167 243 D CA 0.801 54.803 54.000 0.003 0.000 0.656 243 D CB -0.632 40.170 40.800 0.003 0.000 1.025 243 D HN 0.211 nan 8.370 nan 0.000 0.419 244 K N 0.515 120.915 120.400 0.000 0.000 2.366 244 K HA 0.005 4.325 4.320 0.000 0.000 0.198 244 K C 0.719 177.318 176.600 -0.001 0.000 1.044 244 K CA 0.460 56.746 56.287 -0.002 0.000 0.973 244 K CB 0.130 32.626 32.500 -0.005 0.000 0.767 244 K HN 0.291 nan 8.250 nan 0.000 0.475 245 K N 1.695 122.095 120.400 0.001 0.000 3.244 245 K HA -0.154 4.166 4.320 0.000 0.000 0.270 245 K C -0.893 175.706 176.600 -0.001 0.000 1.016 245 K CA 0.283 56.571 56.287 0.002 0.000 0.754 245 K CB -0.791 31.710 32.500 0.002 0.000 1.326 245 K HN 0.101 nan 8.250 nan 0.000 0.465 246 R N 0.241 120.739 120.500 -0.003 0.000 2.594 246 R HA 0.217 4.558 4.340 0.000 0.000 0.272 246 R C 0.316 176.612 176.300 -0.006 0.000 1.074 246 R CA -0.458 55.637 56.100 -0.008 0.000 1.105 246 R CB 0.693 30.984 30.300 -0.015 0.000 1.008 246 R HN 0.029 nan 8.270 nan 0.000 0.472 247 V N 5.659 125.569 119.914 -0.007 0.000 2.318 247 V HA 0.385 4.505 4.120 0.000 0.000 0.271 247 V C 0.295 176.380 176.094 -0.014 0.000 1.030 247 V CA -0.198 62.098 62.300 -0.006 0.000 0.844 247 V CB 0.470 32.293 31.823 -0.001 0.000 1.015 247 V HN 0.697 nan 8.190 nan 0.000 0.460 248 M N 5.371 124.959 119.600 -0.019 0.000 2.578 248 M HA 0.691 5.172 4.480 0.000 0.000 0.276 248 M C -3.180 173.097 176.300 -0.037 0.000 1.245 248 M CA -1.988 53.293 55.300 -0.030 0.000 0.871 248 M CB 2.793 35.375 32.600 -0.031 0.000 1.722 248 M HN 0.145 nan 8.290 nan 0.000 0.473 249 P HA 0.408 nan 4.420 nan 0.000 0.287 249 P C -1.196 176.066 177.300 -0.064 0.000 1.281 249 P CA -0.232 62.822 63.100 -0.077 0.000 0.781 249 P CB 1.382 33.015 31.700 -0.112 0.000 0.903 250 V N 2.576 122.464 119.914 -0.043 0.000 3.049 250 V HA 0.555 4.675 4.120 0.000 0.000 0.309 250 V C 0.002 176.104 176.094 0.013 0.000 1.148 250 V CA -1.191 61.101 62.300 -0.013 0.000 0.990 250 V CB 2.262 34.097 31.823 0.020 0.000 1.039 250 V HN 0.617 nan 8.190 nan 0.000 0.430 251 A N 2.372 125.221 122.820 0.047 0.000 2.395 251 A HA 0.797 5.117 4.320 0.000 0.000 0.286 251 A C 0.235 178.013 177.584 0.323 0.000 1.193 251 A CA 0.502 52.628 52.037 0.148 0.000 0.852 251 A CB -0.173 18.909 19.000 0.136 0.000 1.118 251 A HN 1.494 nan 8.150 nan 0.000 0.524 252 A N 2.360 125.328 122.820 0.247 0.000 2.430 252 A HA 0.642 4.962 4.320 0.000 0.000 0.300 252 A C -1.016 176.376 177.584 -0.320 0.000 1.124 252 A CA -0.575 51.528 52.037 0.110 0.000 0.766 252 A CB 0.707 19.749 19.000 0.071 0.000 1.328 252 A HN 0.970 nan 8.150 nan 0.000 0.424 253 Y N 1.539 121.367 120.300 -0.787 0.000 2.393 253 Y HA 0.513 5.064 4.550 0.000 0.000 0.338 253 Y C -0.439 175.272 175.900 -0.315 0.000 1.029 253 Y CA -0.222 57.364 58.100 -0.857 0.000 1.239 253 Y CB 0.292 38.301 38.460 -0.752 0.000 1.170 253 Y HN 0.495 nan 8.280 nan 0.000 0.515 254 L N 5.738 126.561 121.223 -0.668 0.000 2.325 254 L HA 0.404 4.745 4.340 0.000 0.000 0.279 254 L C 0.470 177.016 176.870 -0.540 0.000 1.054 254 L CA -0.530 54.053 54.840 -0.427 0.000 0.804 254 L CB 1.515 43.437 42.059 -0.230 0.000 1.200 254 L HN 0.732 nan 8.230 nan 0.000 0.436 255 T N -2.363 112.021 114.554 -0.284 0.000 3.448 255 T HA 0.488 4.838 4.350 0.000 0.000 0.271 255 T C 0.700 175.321 174.700 -0.131 0.000 1.002 255 T CA 0.133 62.116 62.100 -0.195 0.000 0.995 255 T CB 0.645 69.460 68.868 -0.087 0.000 1.153 255 T HN 0.975 nan 8.240 nan 0.000 0.510 256 G N 0.951 109.665 108.800 -0.142 0.000 2.624 256 G HA2 -0.151 3.809 3.960 0.000 0.000 0.190 256 G HA3 -0.151 3.809 3.960 0.000 0.000 0.190 256 G C -0.105 174.714 174.900 -0.136 0.000 1.008 256 G CA -0.799 44.231 45.100 -0.118 0.000 0.731 256 G HN 0.574 nan 8.290 nan 0.000 0.478 257 Q N -0.185 119.525 119.800 -0.150 0.000 2.315 257 Q HA 0.482 4.822 4.340 0.000 0.000 0.289 257 Q C 0.509 176.416 176.000 -0.155 0.000 1.044 257 Q CA 0.393 56.048 55.803 -0.245 0.000 0.920 257 Q CB -0.117 28.506 28.738 -0.191 0.000 1.214 257 Q HN 0.595 nan 8.270 nan 0.000 0.392 258 Y N 0.153 120.400 120.300 -0.088 0.000 4.324 258 Y HA -0.294 4.256 4.550 0.000 0.000 0.224 258 Y C 1.273 177.100 175.900 -0.123 0.000 1.113 258 Y CA 1.170 59.212 58.100 -0.097 0.000 1.887 258 Y CB -1.990 36.407 38.460 -0.106 0.000 1.602 258 Y HN 0.990 nan 8.280 nan 0.000 0.654 259 G N -0.570 108.198 108.800 -0.054 0.000 2.155 259 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 259 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 259 G C -0.052 174.795 174.900 -0.088 0.000 0.983 259 G CA 0.260 45.321 45.100 -0.065 0.000 0.676 259 G HN 0.499 nan 8.290 nan 0.000 0.528 260 L N 0.290 121.449 121.223 -0.108 0.000 2.317 260 L HA 0.582 4.922 4.340 0.000 0.000 0.281 260 L C -0.047 176.726 176.870 -0.163 0.000 1.024 260 L CA -1.025 53.720 54.840 -0.158 0.000 0.810 260 L CB 1.506 43.414 42.059 -0.251 0.000 1.240 260 L HN 0.041 nan 8.230 nan 0.000 0.427 261 N N 1.075 119.683 118.700 -0.153 0.000 2.312 261 N HA 0.142 4.882 4.740 0.000 0.000 0.296 261 N C -0.925 174.493 175.510 -0.153 0.000 1.193 261 N CA -0.543 52.406 53.050 -0.169 0.000 0.773 261 N CB 2.037 40.465 38.487 -0.098 0.000 1.435 261 N HN 0.584 nan 8.380 nan 0.000 0.484 262 D N 1.214 121.484 120.400 -0.217 0.000 2.802 262 D HA -0.201 4.439 4.640 0.000 0.000 0.229 262 D C -0.981 175.417 176.300 0.163 0.000 1.203 262 D CA 0.976 54.991 54.000 0.025 0.000 0.712 262 D CB -0.959 39.951 40.800 0.184 0.000 0.973 262 D HN 0.513 nan 8.370 nan 0.000 0.407 263 I N 0.417 120.980 120.570 -0.011 0.000 2.842 263 I HA 0.312 4.482 4.170 0.000 0.000 0.296 263 I C -1.505 174.709 176.117 0.163 0.000 1.538 263 I CA -1.012 60.422 61.300 0.223 0.000 0.994 263 I CB 1.177 39.214 38.000 0.062 0.000 1.372 263 I HN -0.087 nan 8.210 nan 0.000 0.478 264 Y N 5.886 126.414 120.300 0.380 0.000 2.320 264 Y HA 0.609 5.160 4.550 0.000 0.000 0.334 264 Y C -0.787 175.294 175.900 0.303 0.000 1.055 264 Y CA 0.116 58.403 58.100 0.312 0.000 1.143 264 Y CB 1.506 40.154 38.460 0.313 0.000 1.193 264 Y HN 0.402 nan 8.280 nan 0.000 0.477 265 F N 1.135 121.156 119.950 0.119 0.000 2.619 265 F HA 0.597 5.124 4.527 0.000 0.000 0.308 265 F C -0.011 175.793 175.800 0.007 0.000 1.097 265 F CA -1.185 56.839 58.000 0.039 0.000 0.953 265 F CB 1.642 40.630 39.000 -0.019 0.000 1.287 265 F HN 0.493 nan 8.300 nan 0.000 0.446 266 G N 3.514 112.005 108.800 -0.515 0.000 2.356 266 G HA2 0.508 4.468 3.960 0.000 0.000 0.273 266 G HA3 0.508 4.468 3.960 0.000 0.000 0.273 266 G C -1.107 173.645 174.900 -0.247 0.000 1.213 266 G CA 0.229 45.117 45.100 -0.354 0.000 0.955 266 G HN 1.084 nan 8.290 nan 0.000 0.454 267 V N 0.367 120.231 119.914 -0.082 0.000 3.114 267 V HA 0.817 4.937 4.120 0.000 0.000 0.308 267 V C -2.664 173.415 176.094 -0.026 0.000 1.168 267 V CA -2.890 59.387 62.300 -0.039 0.000 1.015 267 V CB 2.528 34.423 31.823 0.120 0.000 1.050 267 V HN 0.527 nan 8.190 nan 0.000 0.433 268 P HA 0.407 nan 4.420 nan 0.000 0.276 268 P C -0.544 176.766 177.300 0.016 0.000 1.235 268 P CA 0.128 63.216 63.100 -0.020 0.000 0.772 268 P CB 1.458 33.133 31.700 -0.043 0.000 0.871 269 V N 1.576 121.494 119.914 0.006 0.000 3.181 269 V HA 0.585 4.705 4.120 0.000 0.000 0.308 269 V C -0.663 175.436 176.094 0.008 0.000 1.214 269 V CA -1.271 61.039 62.300 0.016 0.000 1.053 269 V CB 2.211 34.049 31.823 0.025 0.000 1.069 269 V HN 0.280 nan 8.190 nan 0.000 0.441 270 I N 2.565 123.141 120.570 0.011 0.000 2.330 270 I HA 0.423 4.593 4.170 0.000 0.000 0.289 270 I C -0.939 175.185 176.117 0.011 0.000 1.001 270 I CA -0.521 60.783 61.300 0.007 0.000 1.193 270 I CB 1.536 39.540 38.000 0.007 0.000 1.345 270 I HN 0.527 nan 8.210 nan 0.000 0.461 271 L N 7.418 128.646 121.223 0.009 0.000 2.272 271 L HA 0.809 5.149 4.340 0.000 0.000 0.289 271 L C 0.087 176.963 176.870 0.010 0.000 1.032 271 L CA 0.401 55.248 54.840 0.013 0.000 0.810 271 L CB 1.059 43.124 42.059 0.010 0.000 1.205 271 L HN 0.625 nan 8.230 nan 0.000 0.422 272 G N 2.454 111.262 108.800 0.013 0.000 3.021 272 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 272 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 272 G C 0.229 175.136 174.900 0.013 0.000 1.291 272 G CA -0.085 45.022 45.100 0.010 0.000 0.834 272 G HN 0.755 nan 8.290 nan 0.000 0.564 273 A N -0.949 121.877 122.820 0.010 0.000 2.024 273 A HA 0.195 4.515 4.320 0.000 0.000 0.220 273 A C 2.160 179.750 177.584 0.011 0.000 1.164 273 A CA 2.332 54.375 52.037 0.010 0.000 0.643 273 A CB -0.624 18.379 19.000 0.005 0.000 0.806 273 A HN 1.399 nan 8.150 nan 0.000 0.451 274 G N -2.029 106.778 108.800 0.011 0.000 3.233 274 G HA2 0.452 4.412 3.960 0.000 0.000 0.227 274 G HA3 0.452 4.412 3.960 0.000 0.000 0.227 274 G C 0.995 175.909 174.900 0.024 0.000 1.175 274 G CA 0.603 45.710 45.100 0.011 0.000 0.781 274 G HN 1.494 nan 8.290 nan 0.000 0.542 275 G N -0.391 108.427 108.800 0.030 0.000 2.498 275 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 275 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 275 G C 0.060 174.985 174.900 0.041 0.000 1.170 275 G CA -0.169 44.958 45.100 0.044 0.000 0.944 275 G HN 0.748 nan 8.290 nan 0.000 0.567 276 V N 2.230 122.175 119.914 0.052 0.000 2.409 276 V HA 0.213 4.333 4.120 0.000 0.000 0.270 276 V C 1.393 177.506 176.094 0.032 0.000 1.019 276 V CA 1.565 63.892 62.300 0.045 0.000 1.066 276 V CB 0.760 32.618 31.823 0.059 0.000 1.021 276 V HN 0.680 nan 8.190 nan 0.000 0.476 277 E N 3.619 123.833 120.200 0.023 0.000 2.447 277 E HA 0.141 4.491 4.350 0.000 0.000 0.195 277 E C 0.585 177.192 176.600 0.011 0.000 1.028 277 E CA 0.143 56.552 56.400 0.015 0.000 0.876 277 E CB 0.596 30.303 29.700 0.011 0.000 0.885 277 E HN 0.615 nan 8.360 nan 0.000 0.500 278 K N 0.849 121.257 120.400 0.013 0.000 2.600 278 K HA 0.264 4.584 4.320 0.000 0.000 0.262 278 K C -1.875 174.732 176.600 0.012 0.000 0.935 278 K CA -0.364 55.928 56.287 0.007 0.000 0.866 278 K CB 1.276 33.778 32.500 0.003 0.000 1.354 278 K HN -0.108 nan 8.250 nan 0.000 0.419 279 I N 5.756 126.331 120.570 0.008 0.000 2.312 279 I HA 0.255 4.426 4.170 0.000 0.000 0.290 279 I C 0.000 176.122 176.117 0.008 0.000 1.008 279 I CA -0.869 60.444 61.300 0.021 0.000 1.226 279 I CB 1.002 39.015 38.000 0.021 0.000 1.371 279 I HN 0.417 nan 8.210 nan 0.000 0.468 280 L N 6.729 127.967 121.223 0.026 0.000 2.417 280 L HA 0.257 4.597 4.340 0.000 0.000 0.268 280 L C 0.105 176.984 176.870 0.015 0.000 1.158 280 L CA -0.267 54.579 54.840 0.011 0.000 0.819 280 L CB 0.358 42.424 42.059 0.011 0.000 1.112 280 L HN 0.572 nan 8.230 nan 0.000 0.458 281 E N 3.914 124.076 120.200 -0.063 0.000 2.121 281 E HA 0.370 4.720 4.350 0.000 0.000 0.255 281 E C -0.987 175.573 176.600 -0.066 0.000 0.906 281 E CA -0.302 55.983 56.400 -0.191 0.000 0.745 281 E CB 1.150 30.693 29.700 -0.262 0.000 1.155 281 E HN 0.405 nan 8.360 nan 0.000 0.424 282 L N 4.156 125.420 121.223 0.069 0.000 2.417 282 L HA 0.246 4.586 4.340 0.000 0.000 0.268 282 L C -1.539 175.386 176.870 0.091 0.000 1.158 282 L CA -1.731 53.114 54.840 0.008 0.000 0.819 282 L CB 0.166 42.074 42.059 -0.253 0.000 1.112 282 L HN 0.345 nan 8.230 nan 0.000 0.458 283 P HA 0.186 nan 4.420 nan 0.000 0.225 283 P C -0.461 176.968 177.300 0.215 0.000 1.813 283 P CA -0.216 62.974 63.100 0.150 0.000 1.013 283 P CB -0.082 31.706 31.700 0.147 0.000 1.961 284 L N 2.245 123.588 121.223 0.199 0.000 2.490 284 L HA 0.034 4.375 4.340 0.000 0.000 0.274 284 L C 1.415 178.373 176.870 0.147 0.000 1.201 284 L CA -0.228 54.736 54.840 0.206 0.000 0.869 284 L CB -0.197 41.961 42.059 0.165 0.000 1.123 284 L HN 0.257 nan 8.230 nan 0.000 0.484 285 N N 1.402 120.183 118.700 0.136 0.000 2.322 285 N HA 0.031 4.771 4.740 0.000 0.000 0.270 285 N C 0.448 176.000 175.510 0.069 0.000 1.286 285 N CA -0.480 52.622 53.050 0.086 0.000 0.948 285 N CB 0.376 38.904 38.487 0.067 0.000 1.164 285 N HN 0.504 nan 8.380 nan 0.000 0.551 286 E N -0.885 119.344 120.200 0.049 0.000 2.153 286 E HA -0.177 4.174 4.350 0.000 0.000 0.194 286 E C 1.046 177.669 176.600 0.038 0.000 0.988 286 E CA 1.144 57.567 56.400 0.039 0.000 0.811 286 E CB -0.051 29.666 29.700 0.028 0.000 0.746 286 E HN 0.567 nan 8.360 nan 0.000 0.466 287 E N 1.070 121.293 120.200 0.039 0.000 2.051 287 E HA -0.177 4.173 4.350 0.000 0.000 0.192 287 E C 1.813 178.439 176.600 0.043 0.000 0.991 287 E CA 1.166 57.588 56.400 0.036 0.000 0.799 287 E CB -0.109 29.612 29.700 0.035 0.000 0.748 287 E HN 0.304 nan 8.360 nan 0.000 0.449 288 E N -0.239 119.995 120.200 0.058 0.000 2.077 288 E HA -0.138 4.212 4.350 0.000 0.000 0.193 288 E C 1.876 178.506 176.600 0.050 0.000 0.989 288 E CA 0.920 57.358 56.400 0.064 0.000 0.800 288 E CB -0.087 29.675 29.700 0.104 0.000 0.746 288 E HN 0.156 nan 8.360 nan 0.000 0.452 289 M N 0.352 119.985 119.600 0.055 0.000 2.229 289 M HA -0.063 4.418 4.480 0.000 0.000 0.264 289 M C 2.337 178.654 176.300 0.029 0.000 1.063 289 M CA 1.043 56.370 55.300 0.045 0.000 1.114 289 M CB -0.888 31.743 32.600 0.050 0.000 1.387 289 M HN 0.134 nan 8.290 nan 0.000 0.420 290 A N 0.198 123.035 122.820 0.029 0.000 1.898 290 A HA -0.117 4.204 4.320 0.000 0.000 0.216 290 A C 2.274 179.873 177.584 0.025 0.000 1.181 290 A CA 1.177 53.227 52.037 0.022 0.000 0.620 290 A CB -0.795 18.218 19.000 0.022 0.000 0.819 290 A HN 0.465 nan 8.150 nan 0.000 0.442 291 L N -0.913 120.328 121.223 0.030 0.000 2.046 291 L HA -0.157 4.183 4.340 0.000 0.000 0.208 291 L C 2.635 179.536 176.870 0.051 0.000 1.077 291 L CA 1.446 56.307 54.840 0.035 0.000 0.747 291 L CB -0.556 41.521 42.059 0.030 0.000 0.896 291 L HN 0.524 nan 8.230 nan 0.000 0.432 292 L N -0.055 121.198 121.223 0.050 0.000 2.046 292 L HA -0.250 4.090 4.340 0.000 0.000 0.208 292 L C 2.154 179.041 176.870 0.028 0.000 1.077 292 L CA 1.785 56.673 54.840 0.079 0.000 0.747 292 L CB -0.323 41.749 42.059 0.022 0.000 0.896 292 L HN 0.322 nan 8.230 nan 0.000 0.432 293 N N -0.387 118.309 118.700 -0.006 0.000 2.120 293 N HA -0.188 4.552 4.740 0.000 0.000 0.188 293 N C 1.890 177.395 175.510 -0.008 0.000 1.024 293 N CA 1.089 54.120 53.050 -0.033 0.000 0.852 293 N CB -0.253 38.222 38.487 -0.020 0.000 1.003 293 N HN 0.497 nan 8.380 nan 0.000 0.424 294 A N 0.416 123.248 122.820 0.020 0.000 1.902 294 A HA -0.167 4.153 4.320 0.000 0.000 0.217 294 A C 2.285 179.902 177.584 0.055 0.000 1.181 294 A CA 1.757 53.812 52.037 0.029 0.000 0.623 294 A CB -0.841 18.177 19.000 0.030 0.000 0.818 294 A HN 0.296 nan 8.150 nan 0.000 0.443 295 S N -0.251 115.508 115.700 0.098 0.000 2.348 295 S HA -0.057 4.413 4.470 0.000 0.000 0.221 295 S C 2.219 176.957 174.600 0.231 0.000 1.033 295 S CA 1.671 59.977 58.200 0.176 0.000 1.010 295 S CB -0.563 62.796 63.200 0.266 0.000 0.891 295 S HN 0.889 nan 8.310 nan 0.000 0.442 296 A N 1.333 124.231 122.820 0.130 0.000 1.940 296 A HA -0.155 4.165 4.320 0.000 0.000 0.219 296 A C 2.164 179.742 177.584 -0.009 0.000 1.176 296 A CA 2.007 54.001 52.037 -0.072 0.000 0.631 296 A CB -0.719 18.059 19.000 -0.370 0.000 0.814 296 A HN 0.674 nan 8.150 nan 0.000 0.446 297 K N -0.502 119.899 120.400 0.002 0.000 2.057 297 K HA -0.024 4.296 4.320 0.000 0.000 0.206 297 K C 2.145 178.761 176.600 0.026 0.000 1.050 297 K CA 1.087 57.376 56.287 0.003 0.000 0.935 297 K CB -0.291 32.210 32.500 0.002 0.000 0.715 297 K HN 0.373 nan 8.250 nan 0.000 0.439 298 A N 0.544 123.394 122.820 0.050 0.000 1.930 298 A HA -0.068 4.252 4.320 0.000 0.000 0.217 298 A C 2.158 179.781 177.584 0.065 0.000 1.175 298 A CA 1.290 53.358 52.037 0.053 0.000 0.627 298 A CB -0.429 18.606 19.000 0.059 0.000 0.815 298 A HN 0.163 nan 8.150 nan 0.000 0.443 299 V N 0.009 119.987 119.914 0.106 0.000 2.427 299 V HA -0.191 3.929 4.120 0.000 0.000 0.248 299 V C 2.629 178.767 176.094 0.073 0.000 1.051 299 V CA 2.202 64.576 62.300 0.124 0.000 1.048 299 V CB -0.780 31.198 31.823 0.257 0.000 0.666 299 V HN 0.636 nan 8.190 nan 0.000 0.456 300 R N 1.180 121.706 120.500 0.044 0.000 2.092 300 R HA -0.049 4.291 4.340 0.000 0.000 0.231 300 R C 2.147 178.442 176.300 -0.008 0.000 1.119 300 R CA 1.795 57.896 56.100 0.002 0.000 0.970 300 R CB -0.837 29.454 30.300 -0.014 0.000 0.864 300 R HN 0.421 nan 8.270 nan 0.000 0.440 301 A N -0.699 122.124 122.820 0.005 0.000 1.877 301 A HA -0.138 4.182 4.320 0.000 0.000 0.216 301 A C 2.210 179.792 177.584 -0.003 0.000 1.186 301 A CA 2.096 54.133 52.037 0.001 0.000 0.620 301 A CB -1.132 17.874 19.000 0.009 0.000 0.822 301 A HN 0.463 nan 8.150 nan 0.000 0.443 302 T N 0.129 114.688 114.554 0.008 0.000 2.788 302 T HA -0.101 4.249 4.350 0.000 0.000 0.268 302 T C 1.826 176.515 174.700 -0.018 0.000 1.044 302 T CA 1.304 63.408 62.100 0.006 0.000 1.139 302 T CB -0.341 68.543 68.868 0.026 0.000 0.867 302 T HN 0.379 nan 8.240 nan 0.000 0.454 303 L N 0.786 121.986 121.223 -0.038 0.000 2.056 303 L HA -0.130 4.210 4.340 0.000 0.000 0.207 303 L C 2.202 179.003 176.870 -0.114 0.000 1.078 303 L CA 1.587 56.359 54.840 -0.113 0.000 0.749 303 L CB -0.316 41.645 42.059 -0.162 0.000 0.901 303 L HN 0.168 nan 8.230 nan 0.000 0.433 304 D N -0.793 119.564 120.400 -0.073 0.000 2.117 304 D HA -0.174 4.466 4.640 0.000 0.000 0.197 304 D C 2.040 178.317 176.300 -0.038 0.000 0.987 304 D CA 1.890 55.857 54.000 -0.054 0.000 0.829 304 D CB -0.271 40.509 40.800 -0.033 0.000 0.961 304 D HN 0.344 nan 8.370 nan 0.000 0.460 305 T N 2.205 116.743 114.554 -0.027 0.000 2.759 305 T HA -0.139 4.211 4.350 0.000 0.000 0.269 305 T C 1.821 176.510 174.700 -0.018 0.000 1.042 305 T CA 0.438 62.528 62.100 -0.016 0.000 1.140 305 T CB -0.178 68.685 68.868 -0.008 0.000 0.864 305 T HN 0.095 nan 8.240 nan 0.000 0.455 306 L N 0.631 121.836 121.223 -0.029 0.000 1.988 306 L HA 0.182 4.522 4.340 0.000 0.000 0.207 306 L C 0.852 177.707 176.870 -0.026 0.000 1.071 306 L CA 2.199 57.023 54.840 -0.026 0.000 0.744 306 L CB -1.075 40.961 42.059 -0.038 0.000 0.893 306 L HN 0.411 nan 8.230 nan 0.000 0.433 307 K N 0.000 120.373 120.400 -0.046 0.000 2.780 307 K HA 0.000 4.320 4.320 0.000 0.000 0.191 307 K CA 0.000 nan 56.287 nan 0.000 0.838 307 K CB 0.000 nan 32.500 nan 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543