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 2bs2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVNM 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 G N 1.154 109.962 108.800 0.014 0.000 4.681 2 G HA2 0.231 4.197 3.960 0.009 0.000 0.220 2 G HA3 0.231 4.197 3.960 0.009 0.000 0.220 2 G C -0.918 173.991 174.900 0.016 0.000 0.713 2 G CA 0.376 45.484 45.100 0.015 0.000 1.021 2 G HN 1.208 nan 8.290 nan 0.000 0.751 3 R N -0.776 119.733 120.500 0.015 0.000 1.141 3 R HA -0.156 4.190 4.340 0.009 0.000 0.417 3 R C -0.745 175.563 176.300 0.013 0.000 1.358 3 R CA 0.373 56.482 56.100 0.014 0.000 1.340 3 R CB -1.078 29.233 30.300 0.017 0.000 3.720 3 R HN 0.142 nan 8.270 nan 0.000 0.490 4 M N 3.761 123.367 119.600 0.010 0.000 2.162 4 M HA 0.298 4.784 4.480 0.009 0.000 0.356 4 M C 0.053 176.352 176.300 -0.002 0.000 1.303 4 M CA -0.264 55.039 55.300 0.004 0.000 1.116 4 M CB 0.798 33.400 32.600 0.004 0.000 1.632 4 M HN 0.523 nan 8.290 nan 0.000 0.469 5 L N 2.655 123.871 121.223 -0.011 0.000 2.325 5 L HA 0.449 4.795 4.340 0.009 0.000 0.279 5 L C 0.373 177.224 176.870 -0.031 0.000 1.054 5 L CA -0.489 54.340 54.840 -0.020 0.000 0.804 5 L CB 1.362 43.404 42.059 -0.029 0.000 1.200 5 L HN 0.589 nan 8.230 nan 0.000 0.436 6 T N 4.003 118.536 114.554 -0.034 0.000 2.770 6 T HA 0.473 4.829 4.350 0.009 0.000 0.297 6 T C -0.094 174.584 174.700 -0.037 0.000 0.997 6 T CA -0.353 61.728 62.100 -0.032 0.000 0.949 6 T CB 0.550 69.398 68.868 -0.034 0.000 0.941 6 T HN 0.168 nan 8.240 nan 0.000 0.457 7 I N 4.018 124.588 120.570 0.000 0.000 2.312 7 I HA 0.372 4.548 4.170 0.009 0.000 0.290 7 I C 0.580 176.763 176.117 0.111 0.000 1.008 7 I CA -0.575 60.742 61.300 0.027 0.000 1.226 7 I CB 0.813 38.832 38.000 0.032 0.000 1.371 7 I HN 0.410 nan 8.210 nan 0.000 0.468 8 R N 4.966 125.502 120.500 0.061 0.000 2.295 8 R HA 0.685 5.030 4.340 0.009 0.000 0.324 8 R C -0.942 175.487 176.300 0.215 0.000 0.968 8 R CA -0.617 55.541 56.100 0.097 0.000 0.837 8 R CB 2.193 32.466 30.300 -0.046 0.000 1.133 8 R HN 0.354 nan 8.270 nan 0.000 0.450 9 V N 4.224 124.335 119.914 0.327 0.000 2.604 9 V HA 0.297 4.422 4.120 0.009 0.000 0.305 9 V C -0.432 175.862 176.094 0.334 0.000 1.043 9 V CA -0.974 61.533 62.300 0.345 0.000 0.888 9 V CB 1.709 33.730 31.823 0.330 0.000 0.995 9 V HN 0.580 nan 8.190 nan 0.000 0.429 10 F N 5.118 125.150 119.950 0.136 0.000 2.504 10 F HA 0.435 4.968 4.527 0.009 0.000 0.369 10 F C 0.337 176.054 175.800 -0.137 0.000 1.082 10 F CA 0.223 58.130 58.000 -0.155 0.000 1.216 10 F CB 0.212 39.141 39.000 -0.120 0.000 1.108 10 F HN 0.405 nan 8.300 nan 0.000 0.554 11 K N 6.519 126.373 120.400 -0.909 0.000 2.443 11 K HA 0.416 4.742 4.320 0.009 0.000 0.252 11 K C -2.017 174.146 176.600 -0.729 0.000 0.933 11 K CA -1.006 54.895 56.287 -0.644 0.000 0.792 11 K CB 2.576 34.753 32.500 -0.539 0.000 1.185 11 K HN 0.616 nan 8.250 nan 0.000 0.425 12 Y N 1.479 121.492 120.300 -0.477 0.000 2.409 12 Y HA 0.145 4.700 4.550 0.009 0.000 0.321 12 Y C -2.093 173.769 175.900 -0.064 0.000 1.209 12 Y CA -1.457 56.477 58.100 -0.276 0.000 1.086 12 Y CB 1.498 39.762 38.460 -0.326 0.000 1.320 12 Y HN 0.614 nan 8.280 nan 0.000 0.440 13 D N 8.465 128.603 120.400 -0.436 0.000 2.462 13 D HA 0.413 5.059 4.640 0.009 0.000 0.249 13 D C -1.972 173.949 176.300 -0.632 0.000 1.117 13 D CA -2.436 51.322 54.000 -0.403 0.000 0.900 13 D CB 1.781 42.479 40.800 -0.169 0.000 1.039 13 D HN 0.335 nan 8.370 nan 0.000 0.516 14 P HA -0.170 nan 4.420 nan 0.000 0.221 14 P C 0.819 177.988 177.300 -0.219 0.000 1.145 14 P CA 0.973 63.761 63.100 -0.520 0.000 0.795 14 P CB 0.446 31.973 31.700 -0.289 0.000 0.775 15 Q N -0.635 119.063 119.800 -0.170 0.000 2.451 15 Q HA 0.075 4.421 4.340 0.009 0.000 0.206 15 Q C 0.851 176.808 176.000 -0.071 0.000 0.947 15 Q CA 0.220 55.970 55.803 -0.089 0.000 0.937 15 Q CB 0.098 28.796 28.738 -0.066 0.000 1.025 15 Q HN 0.102 nan 8.270 nan 0.000 0.511 16 S N -0.490 115.154 115.700 -0.093 0.000 2.442 16 S HA 0.470 4.945 4.470 0.009 0.000 0.297 16 S C 0.678 175.260 174.600 -0.030 0.000 1.131 16 S CA -0.339 57.829 58.200 -0.053 0.000 1.092 16 S CB 1.416 64.586 63.200 -0.050 0.000 0.998 16 S HN 0.285 nan 8.310 nan 0.000 0.478 17 A N 4.027 126.842 122.820 -0.008 0.000 2.067 17 A HA 0.010 4.335 4.320 0.009 0.000 0.219 17 A C 1.765 179.363 177.584 0.024 0.000 1.158 17 A CA 1.612 53.655 52.037 0.011 0.000 0.661 17 A CB -0.668 18.337 19.000 0.009 0.000 0.801 17 A HN 1.453 nan 8.150 nan 0.000 0.452 18 V N -2.945 116.978 119.914 0.016 0.000 3.649 18 V HA 0.224 4.350 4.120 0.009 0.000 0.275 18 V C 0.882 176.996 176.094 0.034 0.000 1.281 18 V CA 0.474 62.786 62.300 0.019 0.000 1.143 18 V CB -0.808 31.019 31.823 0.005 0.000 0.892 18 V HN 0.330 nan 8.190 nan 0.000 0.441 19 S N 1.311 117.044 115.700 0.056 0.000 2.565 19 S HA 0.508 4.983 4.470 0.009 0.000 0.274 19 S C -0.231 174.508 174.600 0.231 0.000 1.309 19 S CA -0.423 57.843 58.200 0.111 0.000 1.043 19 S CB 0.518 63.755 63.200 0.062 0.000 0.939 19 S HN 0.699 nan 8.310 nan 0.000 0.504 20 K N 4.040 124.565 120.400 0.208 0.000 2.371 20 K HA 0.494 4.820 4.320 0.009 0.000 0.251 20 K C -2.770 173.899 176.600 0.115 0.000 0.934 20 K CA -2.304 54.059 56.287 0.126 0.000 0.798 20 K CB 1.820 34.323 32.500 0.005 0.000 1.204 20 K HN 0.449 nan 8.250 nan 0.000 0.427 21 P HA 0.000 nan 4.420 nan 0.000 0.271 21 P C -1.158 176.001 177.300 -0.235 0.000 1.220 21 P CA 0.478 63.305 63.100 -0.455 0.000 0.768 21 P CB 0.517 31.813 31.700 -0.674 0.000 0.848 22 H N 0.710 119.456 119.070 -0.540 0.000 2.932 22 H HA 0.439 5.000 4.556 0.009 0.000 0.307 22 H C -1.729 173.312 175.328 -0.478 0.000 1.391 22 H CA -0.877 54.941 56.048 -0.384 0.000 1.130 22 H CB 0.068 29.730 29.762 -0.167 0.000 1.836 22 H HN 0.117 nan 8.280 nan 0.000 0.522 23 F N 0.586 120.493 119.950 -0.072 0.000 2.450 23 F HA 0.436 4.969 4.527 0.009 0.000 0.332 23 F C 0.566 176.339 175.800 -0.045 0.000 1.093 23 F CA -0.470 57.482 58.000 -0.080 0.000 1.003 23 F CB 2.136 41.142 39.000 0.011 0.000 1.151 23 F HN 0.485 nan 8.300 nan 0.000 0.474 24 Q N 2.083 121.949 119.800 0.110 0.000 2.365 24 Q HA 0.422 4.767 4.340 0.009 0.000 0.269 24 Q C -1.409 174.500 176.000 -0.152 0.000 1.061 24 Q CA -0.713 55.061 55.803 -0.047 0.000 0.816 24 Q CB 1.926 30.589 28.738 -0.125 0.000 1.325 24 Q HN 0.672 nan 8.270 nan 0.000 0.446 25 E N 2.016 122.038 120.200 -0.297 0.000 2.195 25 E HA 0.408 4.763 4.350 0.009 0.000 0.271 25 E C -1.543 174.766 176.600 -0.485 0.000 0.923 25 E CA -0.570 55.686 56.400 -0.239 0.000 0.790 25 E CB 1.476 31.110 29.700 -0.111 0.000 1.155 25 E HN 0.421 nan 8.360 nan 0.000 0.402 26 Y N 0.419 120.673 120.300 -0.076 0.000 2.512 26 Y HA 0.353 4.909 4.550 0.009 0.000 0.348 26 Y C -0.156 175.634 175.900 -0.183 0.000 0.990 26 Y CA -1.178 56.823 58.100 -0.165 0.000 1.033 26 Y CB 1.540 39.859 38.460 -0.235 0.000 1.259 26 Y HN 0.096 nan 8.280 nan 0.000 0.461 27 K N 4.013 124.365 120.400 -0.081 0.000 2.316 27 K HA 0.514 4.839 4.320 0.009 0.000 0.267 27 K C -1.206 175.311 176.600 -0.139 0.000 1.025 27 K CA -0.349 55.892 56.287 -0.077 0.000 0.896 27 K CB 1.555 34.035 32.500 -0.035 0.000 1.124 27 K HN 0.520 nan 8.250 nan 0.000 0.451 28 I N 1.744 122.255 120.570 -0.098 0.000 2.465 28 I HA 0.232 4.408 4.170 0.009 0.000 0.291 28 I C 0.223 176.325 176.117 -0.025 0.000 1.014 28 I CA -0.755 60.495 61.300 -0.085 0.000 1.093 28 I CB 1.948 39.883 38.000 -0.108 0.000 1.267 28 I HN 0.579 nan 8.210 nan 0.000 0.431 29 E N 5.155 125.359 120.200 0.007 0.000 2.194 29 E HA 0.121 4.476 4.350 0.009 0.000 0.284 29 E C -0.035 176.571 176.600 0.009 0.000 1.035 29 E CA -0.358 56.051 56.400 0.015 0.000 0.836 29 E CB 0.994 30.711 29.700 0.030 0.000 1.070 29 E HN 0.601 nan 8.360 nan 0.000 0.401 30 E N 3.016 123.221 120.200 0.008 0.000 2.415 30 E HA 0.226 4.582 4.350 0.009 0.000 0.262 30 E C -1.204 175.403 176.600 0.012 0.000 1.038 30 E CA -0.096 56.310 56.400 0.010 0.000 0.921 30 E CB 0.756 30.468 29.700 0.019 0.000 0.950 30 E HN 0.509 nan 8.360 nan 0.000 0.438 31 A N 4.485 127.311 122.820 0.010 0.000 2.430 31 A HA 0.605 4.930 4.320 0.009 0.000 0.300 31 A C -2.588 175.003 177.584 0.012 0.000 1.124 31 A CA -1.729 50.313 52.037 0.009 0.000 0.766 31 A CB 1.196 20.199 19.000 0.004 0.000 1.328 31 A HN 0.560 nan 8.150 nan 0.000 0.424 32 P HA 0.223 nan 4.420 nan 0.000 0.264 32 P C -0.008 177.300 177.300 0.014 0.000 1.193 32 P CA 0.904 64.012 63.100 0.013 0.000 0.763 32 P CB 0.646 32.351 31.700 0.010 0.000 0.810 33 S N 0.273 115.983 115.700 0.018 0.000 3.641 33 S HA -0.225 4.251 4.470 0.009 0.000 0.346 33 S C 0.272 174.888 174.600 0.026 0.000 1.074 33 S CA 0.452 58.664 58.200 0.021 0.000 1.026 33 S CB -1.619 61.591 63.200 0.017 0.000 0.908 33 S HN 0.642 nan 8.310 nan 0.000 0.479 34 M N 2.568 122.185 119.600 0.027 0.000 2.162 34 M HA 0.299 4.785 4.480 0.009 0.000 0.356 34 M C 0.664 176.989 176.300 0.041 0.000 1.303 34 M CA 0.198 55.511 55.300 0.023 0.000 1.116 34 M CB 0.648 33.255 32.600 0.012 0.000 1.632 34 M HN 0.461 nan 8.290 nan 0.000 0.469 35 T N 1.709 116.287 114.554 0.040 0.000 2.948 35 T HA 0.416 4.771 4.350 0.009 0.000 0.285 35 T C 1.188 175.910 174.700 0.036 0.000 1.019 35 T CA -1.126 61.015 62.100 0.068 0.000 1.013 35 T CB 0.999 69.925 68.868 0.095 0.000 1.117 35 T HN 0.593 nan 8.240 nan 0.000 0.533 36 I N 0.215 120.828 120.570 0.071 0.000 2.454 36 I HA -0.009 4.166 4.170 0.009 0.000 0.254 36 I C 1.969 178.071 176.117 -0.024 0.000 1.156 36 I CA 1.027 62.347 61.300 0.034 0.000 1.433 36 I CB -1.557 36.502 38.000 0.097 0.000 1.082 36 I HN 0.695 nan 8.210 nan 0.000 0.432 37 F N 2.196 122.008 119.950 -0.230 0.000 2.095 37 F HA -0.202 4.331 4.527 0.009 0.000 0.298 37 F C 2.421 177.918 175.800 -0.504 0.000 1.104 37 F CA 1.654 59.212 58.000 -0.737 0.000 1.232 37 F CB -0.458 38.094 39.000 -0.746 0.000 0.987 37 F HN -0.081 nan 8.300 nan 0.000 0.475 38 I N -0.546 119.757 120.570 -0.445 0.000 2.226 38 I HA -0.288 3.887 4.170 0.009 0.000 0.245 38 I C 2.333 178.243 176.117 -0.344 0.000 1.100 38 I CA 1.223 62.260 61.300 -0.440 0.000 1.374 38 I CB -0.667 37.230 38.000 -0.172 0.000 1.057 38 I HN 0.029 nan 8.210 nan 0.000 0.413 39 V N 1.177 120.946 119.914 -0.241 0.000 2.287 39 V HA -0.292 3.834 4.120 0.009 0.000 0.248 39 V C 2.395 178.333 176.094 -0.260 0.000 1.053 39 V CA 1.824 64.004 62.300 -0.200 0.000 1.027 39 V CB -0.497 31.236 31.823 -0.150 0.000 0.646 39 V HN 0.371 nan 8.190 nan 0.000 0.447 40 L N -0.028 120.984 121.223 -0.351 0.000 2.093 40 L HA -0.139 4.206 4.340 0.009 0.000 0.208 40 L C 2.388 179.058 176.870 -0.334 0.000 1.085 40 L CA 1.342 55.904 54.840 -0.463 0.000 0.755 40 L CB -0.627 40.935 42.059 -0.828 0.000 0.904 40 L HN 0.410 nan 8.230 nan 0.000 0.435 41 N N -0.344 118.124 118.700 -0.386 0.000 2.331 41 N HA -0.083 4.662 4.740 0.009 0.000 0.180 41 N C 1.899 177.352 175.510 -0.096 0.000 1.019 41 N CA 1.068 54.006 53.050 -0.187 0.000 0.881 41 N CB 0.041 38.265 38.487 -0.438 0.000 0.972 41 N HN 0.369 nan 8.380 nan 0.000 0.435 42 M N 0.451 119.975 119.600 -0.128 0.000 2.099 42 M HA -0.070 4.416 4.480 0.009 0.000 0.262 42 M C 2.052 178.418 176.300 0.110 0.000 1.067 42 M CA 1.255 56.548 55.300 -0.011 0.000 1.124 42 M CB -0.228 32.370 32.600 -0.004 0.000 1.353 42 M HN 0.044 nan 8.290 nan 0.000 0.410 43 I N -0.349 120.240 120.570 0.031 0.000 2.208 43 I HA -0.334 3.842 4.170 0.009 0.000 0.245 43 I C 2.670 178.859 176.117 0.120 0.000 1.097 43 I CA 1.363 62.689 61.300 0.043 0.000 1.363 43 I CB -0.497 37.292 38.000 -0.351 0.000 1.051 43 I HN 0.329 nan 8.210 nan 0.000 0.413 44 R N 1.378 121.953 120.500 0.125 0.000 2.070 44 R HA -0.196 4.149 4.340 0.009 0.000 0.233 44 R C 2.031 178.385 176.300 0.090 0.000 1.137 44 R CA 1.867 58.058 56.100 0.151 0.000 0.945 44 R CB -0.175 30.274 30.300 0.249 0.000 0.845 44 R HN 0.374 nan 8.270 nan 0.000 0.430 45 E N -0.957 119.282 120.200 0.065 0.000 2.285 45 E HA -0.078 4.278 4.350 0.009 0.000 0.194 45 E C 1.309 177.902 176.600 -0.011 0.000 0.997 45 E CA 1.532 57.945 56.400 0.022 0.000 0.845 45 E CB 0.405 30.106 29.700 0.002 0.000 0.782 45 E HN 0.618 nan 8.360 nan 0.000 0.491 46 T N -3.338 111.208 114.554 -0.013 0.000 2.958 46 T HA 0.096 4.451 4.350 0.009 0.000 0.256 46 T C 1.172 175.682 174.700 -0.316 0.000 0.983 46 T CA -0.208 61.778 62.100 -0.190 0.000 0.924 46 T CB 0.007 68.681 68.868 -0.323 0.000 1.136 46 T HN 0.065 nan 8.240 nan 0.000 0.506 47 Y N 0.963 121.291 120.300 0.047 0.000 2.701 47 Y HA 0.501 5.056 4.550 0.009 0.000 0.275 47 Y C 0.098 176.079 175.900 0.136 0.000 1.133 47 Y CA -0.592 57.569 58.100 0.102 0.000 1.241 47 Y CB 0.766 39.326 38.460 0.166 0.000 1.389 47 Y HN 0.208 nan 8.280 nan 0.000 0.486 48 D N 0.351 120.920 120.400 0.282 0.000 2.337 48 D HA 0.207 4.853 4.640 0.009 0.000 0.238 48 D C -2.536 173.850 176.300 0.142 0.000 1.331 48 D CA -1.904 52.234 54.000 0.231 0.000 0.967 48 D CB 1.381 42.409 40.800 0.380 0.000 1.382 48 D HN -0.110 nan 8.370 nan 0.000 0.549 49 P HA -0.019 nan 4.420 nan 0.000 0.239 49 P C 0.657 177.972 177.300 0.025 0.000 1.184 49 P CA 0.438 63.567 63.100 0.049 0.000 0.760 49 P CB 0.570 32.288 31.700 0.031 0.000 0.884 50 D N -0.288 120.145 120.400 0.054 0.000 2.162 50 D HA -0.090 4.556 4.640 0.009 0.000 0.203 50 D C 0.773 177.084 176.300 0.018 0.000 0.967 50 D CA 0.042 54.063 54.000 0.036 0.000 0.840 50 D CB -0.570 40.270 40.800 0.066 0.000 0.972 50 D HN -0.059 nan 8.370 nan 0.000 0.482 51 L N 1.682 122.940 121.223 0.060 0.000 2.628 51 L HA 0.079 4.424 4.340 0.009 0.000 0.274 51 L C -0.791 176.036 176.870 -0.071 0.000 1.209 51 L CA 0.447 55.333 54.840 0.076 0.000 0.930 51 L CB -0.103 42.067 42.059 0.185 0.000 1.183 51 L HN -0.002 nan 8.230 nan 0.000 0.492 52 N N 5.265 123.937 118.700 -0.047 0.000 2.456 52 N HA 0.721 5.467 4.740 0.009 0.000 0.288 52 N C -1.100 174.389 175.510 -0.035 0.000 1.059 52 N CA -0.047 52.904 53.050 -0.164 0.000 0.946 52 N CB 0.955 39.399 38.487 -0.072 0.000 1.150 52 N HN 0.450 nan 8.380 nan 0.000 0.479 53 F N -1.770 118.188 119.950 0.013 0.000 2.741 53 F HA 0.508 5.041 4.527 0.009 0.000 0.311 53 F C -1.688 174.066 175.800 -0.076 0.000 1.149 53 F CA -1.221 56.751 58.000 -0.046 0.000 0.930 53 F CB 1.318 40.300 39.000 -0.029 0.000 1.312 53 F HN 0.125 nan 8.300 nan 0.000 0.450 54 D N 1.734 122.177 120.400 0.072 0.000 2.481 54 D HA 0.492 5.137 4.640 0.009 0.000 0.246 54 D C -1.565 174.627 176.300 -0.180 0.000 1.109 54 D CA 0.156 54.153 54.000 -0.005 0.000 0.845 54 D CB 2.231 42.999 40.800 -0.053 0.000 1.160 54 D HN 0.313 nan 8.370 nan 0.000 0.534 55 F N 0.858 120.956 119.950 0.247 0.000 2.563 55 F HA 0.366 4.899 4.527 0.010 0.000 0.316 55 F C 0.814 176.672 175.800 0.096 0.000 1.076 55 F CA -0.687 57.419 58.000 0.178 0.000 0.921 55 F CB 2.052 41.251 39.000 0.332 0.000 1.209 55 F HN 0.085 nan 8.300 nan 0.000 0.462 56 V N -0.203 119.843 119.914 0.219 0.000 4.478 56 V HA -0.102 4.023 4.120 0.009 0.000 0.161 56 V C 1.604 177.710 176.094 0.020 0.000 1.207 56 V CA 0.715 63.076 62.300 0.102 0.000 1.271 56 V CB 0.441 32.294 31.823 0.050 0.000 1.593 56 V HN 0.961 nan 8.190 nan 0.000 0.573 57 C N 2.033 121.322 119.300 -0.019 0.000 2.468 57 C HA 0.135 4.600 4.460 0.009 0.000 0.277 57 C C 2.007 176.893 174.990 -0.174 0.000 1.400 57 C CA 0.569 59.544 59.018 -0.071 0.000 1.770 57 C CB -1.080 26.629 27.740 -0.052 0.000 1.905 57 C HN 0.873 nan 8.230 nan 0.000 0.519 58 R N 0.594 120.937 120.500 -0.262 0.000 3.826 58 R HA -0.222 4.124 4.340 0.009 0.000 0.295 58 R C 0.327 176.436 176.300 -0.317 0.000 1.200 58 R CA 1.606 57.375 56.100 -0.551 0.000 0.818 58 R CB -2.633 26.873 30.300 -1.323 0.000 1.216 58 R HN 1.056 nan 8.270 nan 0.000 0.513 59 A N -0.337 122.386 122.820 -0.162 0.000 2.585 59 A HA 0.642 4.968 4.320 0.009 0.000 0.266 59 A C 1.669 179.220 177.584 -0.056 0.000 1.178 59 A CA 0.385 52.363 52.037 -0.098 0.000 0.966 59 A CB 0.282 19.236 19.000 -0.077 0.000 1.170 59 A HN 1.535 nan 8.150 nan 0.000 0.558 60 G N -0.219 108.554 108.800 -0.045 0.000 2.153 60 G HA2 -0.260 3.706 3.960 0.009 0.000 0.252 60 G HA3 -0.260 3.706 3.960 0.009 0.000 0.252 60 G C 0.627 175.508 174.900 -0.032 0.000 0.994 60 G CA 0.700 45.785 45.100 -0.026 0.000 0.698 60 G HN 0.543 nan 8.290 nan 0.000 0.521 61 I N -0.189 120.359 120.570 -0.036 0.000 4.187 61 I HA 0.065 4.241 4.170 0.009 0.000 0.326 61 I C 2.538 178.628 176.117 -0.045 0.000 1.302 61 I CA 0.896 62.175 61.300 -0.036 0.000 1.196 61 I CB 0.279 38.263 38.000 -0.027 0.000 1.095 61 I HN 0.514 nan 8.210 nan 0.000 0.411 62 C N -0.431 118.841 119.300 -0.046 0.000 2.865 62 C HA 0.509 4.975 4.460 0.009 0.000 0.280 62 C C 1.836 176.777 174.990 -0.081 0.000 1.255 62 C CA 0.222 59.207 59.018 -0.055 0.000 1.705 62 C CB -0.363 27.354 27.740 -0.038 0.000 2.080 62 C HN 0.611 nan 8.230 nan 0.000 0.591 63 G N 1.334 110.088 108.800 -0.078 0.000 2.153 63 G HA2 -0.322 3.643 3.960 0.009 0.000 0.252 63 G HA3 -0.322 3.643 3.960 0.009 0.000 0.252 63 G C 0.999 175.833 174.900 -0.110 0.000 0.994 63 G CA 0.996 46.034 45.100 -0.104 0.000 0.698 63 G HN 0.883 nan 8.290 nan 0.000 0.521 64 S N -0.774 114.877 115.700 -0.082 0.000 2.414 64 S HA -0.044 4.432 4.470 0.009 0.000 0.227 64 S C 2.344 176.858 174.600 -0.144 0.000 1.022 64 S CA 2.012 60.157 58.200 -0.092 0.000 0.958 64 S CB -0.486 62.688 63.200 -0.044 0.000 0.797 64 S HN 1.471 nan 8.310 nan 0.000 0.493 65 C N 2.093 121.303 119.300 -0.150 0.000 2.396 65 C HA 0.686 5.152 4.460 0.009 0.000 0.334 65 C C 1.241 176.135 174.990 -0.159 0.000 1.313 65 C CA -1.177 57.678 59.018 -0.271 0.000 1.719 65 C CB -1.850 25.720 27.740 -0.284 0.000 1.893 65 C HN 0.442 nan 8.230 nan 0.000 0.589 66 G N 1.889 110.622 108.800 -0.111 0.000 2.398 66 G HA2 0.516 4.481 3.960 0.009 0.000 0.246 66 G HA3 0.516 4.481 3.960 0.009 0.000 0.246 66 G C -0.545 174.321 174.900 -0.057 0.000 1.289 66 G CA 0.141 45.205 45.100 -0.060 0.000 0.869 66 G HN 0.908 nan 8.290 nan 0.000 0.543 67 M N 1.136 120.726 119.600 -0.015 0.000 2.895 67 M HA 0.482 4.968 4.480 0.009 0.000 0.271 67 M C -1.136 175.178 176.300 0.022 0.000 1.174 67 M CA -1.170 54.128 55.300 -0.002 0.000 0.816 67 M CB 1.689 34.282 32.600 -0.012 0.000 1.647 67 M HN 0.193 nan 8.290 nan 0.000 0.506 68 M N 2.729 122.342 119.600 0.023 0.000 2.120 68 M HA 0.495 4.981 4.480 0.009 0.000 0.354 68 M C -1.003 175.322 176.300 0.042 0.000 1.287 68 M CA -0.069 55.250 55.300 0.033 0.000 1.103 68 M CB -0.120 32.492 32.600 0.019 0.000 1.623 68 M HN 0.612 nan 8.290 nan 0.000 0.471 69 I N 4.512 125.117 120.570 0.059 0.000 2.420 69 I HA 0.214 4.389 4.170 0.009 0.000 0.282 69 I C -0.073 176.097 176.117 0.088 0.000 1.019 69 I CA -0.609 60.723 61.300 0.053 0.000 1.130 69 I CB 0.995 39.056 38.000 0.101 0.000 1.262 69 I HN 0.659 nan 8.210 nan 0.000 0.454 70 N N 5.025 123.746 118.700 0.035 0.000 2.727 70 N HA -0.201 4.545 4.740 0.009 0.000 0.249 70 N C 0.896 176.452 175.510 0.077 0.000 1.048 70 N CA 1.453 54.541 53.050 0.063 0.000 0.714 70 N CB -0.897 37.683 38.487 0.156 0.000 0.959 70 N HN 1.128 nan 8.380 nan 0.000 0.544 71 G N -2.003 106.830 108.800 0.056 0.000 2.199 71 G HA2 -0.337 3.629 3.960 0.009 0.000 0.254 71 G HA3 -0.337 3.629 3.960 0.009 0.000 0.254 71 G C -0.065 174.864 174.900 0.048 0.000 0.982 71 G CA 0.414 45.542 45.100 0.047 0.000 0.632 71 G HN 0.402 nan 8.290 nan 0.000 0.529 72 R N 0.714 121.253 120.500 0.064 0.000 2.480 72 R HA 0.463 4.808 4.340 0.009 0.000 0.306 72 R C -2.751 173.584 176.300 0.059 0.000 0.958 72 R CA -2.304 53.831 56.100 0.059 0.000 0.861 72 R CB 1.913 32.252 30.300 0.065 0.000 1.171 72 R HN 0.152 nan 8.270 nan 0.000 0.445 73 P HA 0.111 nan 4.420 nan 0.000 0.271 73 P C -0.808 176.522 177.300 0.049 0.000 1.226 73 P CA 0.124 63.253 63.100 0.049 0.000 0.765 73 P CB 0.859 32.590 31.700 0.053 0.000 0.835 74 S N 2.394 118.124 115.700 0.051 0.000 2.638 74 S HA 0.450 4.926 4.470 0.009 0.000 0.274 74 S C -0.403 174.225 174.600 0.045 0.000 1.157 74 S CA -0.858 57.373 58.200 0.053 0.000 0.826 74 S CB 1.066 64.315 63.200 0.082 0.000 1.139 74 S HN 0.270 nan 8.310 nan 0.000 0.474 75 L N 2.206 123.457 121.223 0.045 0.000 2.325 75 L HA 0.354 4.700 4.340 0.009 0.000 0.284 75 L C 1.490 178.420 176.870 0.100 0.000 1.089 75 L CA -0.462 54.407 54.840 0.048 0.000 0.836 75 L CB 0.691 42.770 42.059 0.033 0.000 1.184 75 L HN 1.016 nan 8.230 nan 0.000 0.444 76 A N 2.846 125.743 122.820 0.129 0.000 1.978 76 A HA -0.208 4.118 4.320 0.009 0.000 0.220 76 A C 2.205 179.970 177.584 0.301 0.000 1.170 76 A CA 1.875 54.045 52.037 0.222 0.000 0.636 76 A CB -0.763 18.389 19.000 0.253 0.000 0.810 76 A HN 0.984 nan 8.150 nan 0.000 0.448 77 C N -2.118 117.390 119.300 0.346 0.000 2.456 77 C HA 0.229 4.695 4.460 0.009 0.000 0.279 77 C C 2.165 177.204 174.990 0.081 0.000 1.427 77 C CA 0.804 59.931 59.018 0.182 0.000 1.778 77 C CB -1.289 26.480 27.740 0.049 0.000 1.842 77 C HN 0.552 nan 8.230 nan 0.000 0.531 78 R N 0.579 121.132 120.500 0.087 0.000 2.432 78 R HA 0.173 4.519 4.340 0.009 0.000 0.260 78 R C -0.391 175.951 176.300 0.071 0.000 0.935 78 R CA 0.041 56.173 56.100 0.054 0.000 1.080 78 R CB 0.235 30.554 30.300 0.031 0.000 1.155 78 R HN 0.456 nan 8.270 nan 0.000 0.531 79 T N 1.428 116.050 114.554 0.113 0.000 2.767 79 T HA 0.366 4.722 4.350 0.009 0.000 0.284 79 T C -0.308 174.494 174.700 0.170 0.000 0.973 79 T CA -0.367 61.824 62.100 0.152 0.000 0.996 79 T CB 1.476 70.474 68.868 0.217 0.000 0.927 79 T HN 0.073 nan 8.240 nan 0.000 0.456 80 L N 3.214 124.527 121.223 0.149 0.000 2.307 80 L HA 0.309 4.655 4.340 0.009 0.000 0.282 80 L C 2.121 179.146 176.870 0.259 0.000 1.051 80 L CA -0.717 54.206 54.840 0.138 0.000 0.804 80 L CB 1.318 43.412 42.059 0.058 0.000 1.197 80 L HN 0.817 nan 8.230 nan 0.000 0.431 81 T N -1.709 112.985 114.554 0.232 0.000 2.881 81 T HA -0.194 4.162 4.350 0.009 0.000 0.270 81 T C 1.644 176.519 174.700 0.291 0.000 1.068 81 T CA 1.067 63.352 62.100 0.307 0.000 1.131 81 T CB -0.092 68.849 68.868 0.122 0.000 0.871 81 T HN 0.628 nan 8.240 nan 0.000 0.479 82 K N 1.288 121.772 120.400 0.140 0.000 2.152 82 K HA -0.172 4.153 4.320 0.009 0.000 0.206 82 K C 1.215 177.824 176.600 0.015 0.000 1.048 82 K CA 1.734 58.062 56.287 0.069 0.000 0.933 82 K CB -0.325 32.193 32.500 0.030 0.000 0.721 82 K HN 0.262 nan 8.250 nan 0.000 0.447 83 D N 0.020 120.371 120.400 -0.081 0.000 2.378 83 D HA -0.063 4.582 4.640 0.009 0.000 0.227 83 D C -0.459 175.553 176.300 -0.481 0.000 1.012 83 D CA 0.643 54.462 54.000 -0.302 0.000 0.905 83 D CB -0.046 40.494 40.800 -0.433 0.000 0.895 83 D HN 0.148 nan 8.370 nan 0.000 0.532 84 F N 1.110 121.060 119.950 0.001 0.000 2.318 84 F HA 0.168 4.701 4.527 0.009 0.000 0.356 84 F C 0.738 176.537 175.800 -0.002 0.000 1.109 84 F CA -1.093 56.907 58.000 0.000 0.000 1.234 84 F CB 0.666 39.666 39.000 0.001 0.000 1.545 84 F HN -0.348 nan 8.300 nan 0.000 0.534 85 E N 2.846 123.095 120.200 0.081 0.000 1.881 85 E HA 0.046 4.401 4.350 0.009 0.000 0.264 85 E C 0.238 176.881 176.600 0.072 0.000 1.243 85 E CA 0.841 57.276 56.400 0.058 0.000 0.965 85 E CB -0.014 29.697 29.700 0.019 0.000 1.055 85 E HN 0.628 nan 8.360 nan 0.000 0.412 86 D N 2.565 123.012 120.400 0.078 0.000 2.404 86 D HA -0.080 4.566 4.640 0.009 0.000 0.754 86 D C 0.993 177.322 176.300 0.049 0.000 0.396 86 D CA 0.998 55.033 54.000 0.058 0.000 1.253 86 D CB -0.688 40.152 40.800 0.067 0.000 1.156 86 D HN 0.605 nan 8.370 nan 0.000 0.335 87 G N 0.940 109.783 108.800 0.071 0.000 2.205 87 G HA2 -0.250 3.716 3.960 0.009 0.000 0.261 87 G HA3 -0.250 3.716 3.960 0.009 0.000 0.261 87 G C 0.217 175.114 174.900 -0.004 0.000 0.980 87 G CA 0.645 45.769 45.100 0.039 0.000 0.632 87 G HN 0.622 nan 8.290 nan 0.000 0.533 88 V N 1.973 121.881 119.914 -0.010 0.000 2.347 88 V HA 0.638 4.764 4.120 0.009 0.000 0.280 88 V C 0.387 176.406 176.094 -0.124 0.000 1.021 88 V CA -0.521 61.746 62.300 -0.056 0.000 0.847 88 V CB 1.417 33.216 31.823 -0.041 0.000 0.990 88 V HN 0.316 nan 8.190 nan 0.000 0.444 89 I N 3.905 124.360 120.570 -0.193 0.000 2.406 89 I HA 0.435 4.611 4.170 0.009 0.000 0.290 89 I C 0.068 176.077 176.117 -0.180 0.000 0.999 89 I CA -0.178 60.926 61.300 -0.325 0.000 1.124 89 I CB 2.100 39.805 38.000 -0.490 0.000 1.289 89 I HN 0.457 nan 8.210 nan 0.000 0.441 90 T N 7.312 121.779 114.554 -0.145 0.000 2.771 90 T HA 0.584 4.939 4.350 0.009 0.000 0.281 90 T C -0.254 174.447 174.700 0.002 0.000 0.982 90 T CA -0.442 61.625 62.100 -0.055 0.000 0.978 90 T CB 0.898 69.719 68.868 -0.078 0.000 0.930 90 T HN 0.276 nan 8.240 nan 0.000 0.447 91 L N 4.640 125.912 121.223 0.081 0.000 2.313 91 L HA 0.646 4.991 4.340 0.009 0.000 0.283 91 L C -0.628 176.352 176.870 0.183 0.000 1.013 91 L CA -0.820 54.078 54.840 0.097 0.000 0.816 91 L CB 1.214 43.317 42.059 0.073 0.000 1.236 91 L HN 0.370 nan 8.230 nan 0.000 0.419 92 L N 4.399 125.689 121.223 0.113 0.000 2.354 92 L HA 0.646 4.992 4.340 0.009 0.000 0.264 92 L C -2.317 174.541 176.870 -0.020 0.000 1.008 92 L CA -1.941 52.926 54.840 0.046 0.000 0.819 92 L CB 2.806 44.853 42.059 -0.020 0.000 1.339 92 L HN 0.348 nan 8.230 nan 0.000 0.420 93 P HA 0.135 nan 4.420 nan 0.000 0.274 93 P C -0.774 176.495 177.300 -0.051 0.000 1.246 93 P CA -0.409 62.663 63.100 -0.046 0.000 0.795 93 P CB 0.823 32.498 31.700 -0.040 0.000 1.006 94 L N 2.665 123.895 121.223 0.011 0.000 2.455 94 L HA 0.168 4.513 4.340 0.009 0.000 0.272 94 L C -1.348 175.575 176.870 0.087 0.000 1.174 94 L CA -1.472 53.413 54.840 0.076 0.000 0.869 94 L CB -0.094 42.066 42.059 0.168 0.000 1.130 94 L HN 0.310 nan 8.230 nan 0.000 0.474 95 P HA 0.152 nan 4.420 nan 0.000 0.279 95 P C 0.104 177.338 177.300 -0.110 0.000 1.282 95 P CA -0.029 63.041 63.100 -0.050 0.000 0.788 95 P CB 1.010 32.663 31.700 -0.079 0.000 1.139 96 A N -2.516 120.176 122.820 -0.213 0.000 3.021 96 A HA -0.196 4.129 4.320 0.009 0.000 0.257 96 A C -0.207 176.917 177.584 -0.768 0.000 1.277 96 A CA 1.079 52.837 52.037 -0.465 0.000 1.012 96 A CB -2.772 15.871 19.000 -0.595 0.000 1.147 96 A HN 0.367 nan 8.150 nan 0.000 0.861 97 F N -0.987 118.861 119.950 -0.170 0.000 2.603 97 F HA 0.573 5.106 4.527 0.009 0.000 0.317 97 F C 0.292 176.063 175.800 -0.049 0.000 1.066 97 F CA -0.617 57.302 58.000 -0.135 0.000 0.941 97 F CB 1.389 40.329 39.000 -0.100 0.000 1.291 97 F HN 0.167 nan 8.300 nan 0.000 0.472 98 K N 2.179 122.703 120.400 0.207 0.000 2.416 98 K HA 0.321 4.647 4.320 0.009 0.000 0.283 98 K C -0.775 175.901 176.600 0.127 0.000 1.037 98 K CA -0.462 55.906 56.287 0.136 0.000 0.995 98 K CB 0.466 33.042 32.500 0.127 0.000 0.938 98 K HN 0.601 nan 8.250 nan 0.000 0.475 99 L N 6.175 127.462 121.223 0.107 0.000 2.367 99 L HA 0.143 4.488 4.340 0.009 0.000 0.275 99 L C 0.529 177.443 176.870 0.074 0.000 1.129 99 L CA 0.549 55.452 54.840 0.105 0.000 0.839 99 L CB 0.660 42.808 42.059 0.149 0.000 1.133 99 L HN 0.814 nan 8.230 nan 0.000 0.453 100 I N 2.552 123.156 120.570 0.058 0.000 2.681 100 I HA 0.179 4.355 4.170 0.009 0.000 0.247 100 I C 0.371 176.490 176.117 0.003 0.000 1.091 100 I CA 0.111 61.426 61.300 0.024 0.000 1.442 100 I CB 0.080 38.091 38.000 0.018 0.000 1.219 100 I HN 0.570 nan 8.210 nan 0.000 0.451 101 K N 0.460 120.878 120.400 0.029 0.000 2.600 101 K HA 0.115 4.441 4.320 0.009 0.000 0.262 101 K C -1.239 175.413 176.600 0.087 0.000 0.935 101 K CA -0.473 55.827 56.287 0.021 0.000 0.866 101 K CB 1.274 33.758 32.500 -0.026 0.000 1.354 101 K HN 0.085 nan 8.250 nan 0.000 0.419 102 D N 1.031 121.516 120.400 0.142 0.000 4.207 102 D HA -0.318 4.328 4.640 0.009 0.000 0.160 102 D C 0.905 177.380 176.300 0.292 0.000 0.724 102 D CA 2.230 56.358 54.000 0.214 0.000 1.104 102 D CB -0.533 40.341 40.800 0.124 0.000 0.509 102 D HN 0.557 nan 8.370 nan 0.000 0.475 103 L N 0.006 121.353 121.223 0.207 0.000 2.607 103 L HA 0.182 4.527 4.340 0.009 0.000 0.228 103 L C 0.961 177.886 176.870 0.092 0.000 1.123 103 L CA 0.063 54.999 54.840 0.161 0.000 0.890 103 L CB 0.274 42.438 42.059 0.174 0.000 1.103 103 L HN 0.025 nan 8.230 nan 0.000 0.468 104 S N 1.025 116.774 115.700 0.082 0.000 2.438 104 S HA 0.525 5.001 4.470 0.009 0.000 0.293 104 S C -0.300 174.319 174.600 0.031 0.000 1.141 104 S CA -0.629 57.590 58.200 0.032 0.000 1.080 104 S CB 0.870 64.076 63.200 0.010 0.000 0.978 104 S HN 0.094 nan 8.310 nan 0.000 0.479 105 V N 1.960 121.875 119.914 0.003 0.000 3.126 105 V HA 0.672 4.797 4.120 0.009 0.000 0.314 105 V C -0.760 175.330 176.094 -0.008 0.000 1.138 105 V CA -1.075 61.237 62.300 0.021 0.000 1.034 105 V CB 1.963 33.809 31.823 0.038 0.000 1.075 105 V HN 0.696 nan 8.190 nan 0.000 0.442 106 D N 1.615 122.045 120.400 0.051 0.000 2.479 106 D HA 0.348 4.994 4.640 0.009 0.000 0.218 106 D C 1.202 177.545 176.300 0.071 0.000 1.131 106 D CA 0.565 54.606 54.000 0.068 0.000 0.916 106 D CB 1.170 42.042 40.800 0.121 0.000 1.022 106 D HN 0.923 nan 8.370 nan 0.000 0.515 107 T N -0.610 113.882 114.554 -0.103 0.000 3.010 107 T HA 0.090 4.445 4.350 0.009 0.000 0.252 107 T C 2.012 176.898 174.700 0.311 0.000 1.047 107 T CA 0.562 62.546 62.100 -0.193 0.000 1.140 107 T CB -0.237 68.379 68.868 -0.420 0.000 0.885 107 T HN 0.228 nan 8.240 nan 0.000 0.464 108 G N 2.299 111.206 108.800 0.179 0.000 2.476 108 G HA2 -0.265 3.700 3.960 0.009 0.000 0.218 108 G HA3 -0.265 3.700 3.960 0.009 0.000 0.218 108 G C 1.691 176.736 174.900 0.241 0.000 1.164 108 G CA 0.859 46.079 45.100 0.200 0.000 0.768 108 G HN 0.493 nan 8.290 nan 0.000 0.560 109 N N -0.632 118.193 118.700 0.207 0.000 2.354 109 N HA -0.069 4.677 4.740 0.009 0.000 0.179 109 N C 1.735 177.356 175.510 0.185 0.000 1.021 109 N CA 0.808 53.959 53.050 0.169 0.000 0.887 109 N CB -0.233 38.332 38.487 0.130 0.000 0.974 109 N HN 0.632 nan 8.380 nan 0.000 0.437 110 W N 0.978 122.363 121.300 0.143 0.000 2.409 110 W HA 0.023 4.690 4.660 0.012 0.000 0.299 110 W C 1.593 178.120 176.519 0.013 0.000 1.203 110 W CA 0.770 58.165 57.345 0.083 0.000 1.298 110 W CB -0.476 29.084 29.460 0.166 0.000 1.127 110 W HN -0.141 nan 8.180 nan 0.000 0.528 111 F N 1.314 121.383 119.950 0.198 0.000 2.186 111 F HA -0.208 4.325 4.527 0.010 0.000 0.299 111 F C 2.217 177.937 175.800 -0.132 0.000 1.090 111 F CA 1.766 59.764 58.000 -0.002 0.000 1.307 111 F CB -0.962 38.142 39.000 0.172 0.000 1.019 111 F HN -0.154 nan 8.300 nan 0.000 0.489 112 N N 0.051 118.819 118.700 0.113 0.000 2.166 112 N HA -0.107 4.639 4.740 0.009 0.000 0.186 112 N C 2.203 177.682 175.510 -0.051 0.000 1.019 112 N CA 1.263 54.346 53.050 0.055 0.000 0.856 112 N CB -1.032 37.497 38.487 0.069 0.000 0.993 112 N HN 0.327 nan 8.380 nan 0.000 0.426 113 G N 0.945 109.646 108.800 -0.165 0.000 2.402 113 G HA2 -0.228 3.738 3.960 0.009 0.000 0.216 113 G HA3 -0.228 3.738 3.960 0.009 0.000 0.216 113 G C 1.473 176.162 174.900 -0.352 0.000 1.162 113 G CA 0.602 45.559 45.100 -0.238 0.000 0.777 113 G HN 0.257 nan 8.290 nan 0.000 0.539 114 M N 0.862 120.099 119.600 -0.605 0.000 2.099 114 M HA -0.070 4.416 4.480 0.009 0.000 0.262 114 M C 2.602 178.734 176.300 -0.280 0.000 1.067 114 M CA 1.807 56.744 55.300 -0.604 0.000 1.124 114 M CB -0.190 31.828 32.600 -0.970 0.000 1.353 114 M HN 0.206 nan 8.290 nan 0.000 0.410 115 S N 0.707 116.319 115.700 -0.148 0.000 2.383 115 S HA -0.206 4.269 4.470 0.009 0.000 0.229 115 S C 1.744 176.299 174.600 -0.075 0.000 1.030 115 S CA 1.536 59.712 58.200 -0.040 0.000 1.002 115 S CB -0.325 62.926 63.200 0.086 0.000 0.829 115 S HN 0.603 nan 8.310 nan 0.000 0.467 116 Q N 0.262 120.052 119.800 -0.017 0.000 2.083 116 Q HA 0.011 4.356 4.340 0.009 0.000 0.198 116 Q C 2.420 178.378 176.000 -0.069 0.000 0.969 116 Q CA 0.753 56.596 55.803 0.067 0.000 0.838 116 Q CB -0.129 28.672 28.738 0.105 0.000 0.900 116 Q HN 0.415 nan 8.270 nan 0.000 0.436 117 R N 0.786 121.211 120.500 -0.125 0.000 2.091 117 R HA -0.129 4.216 4.340 0.009 0.000 0.238 117 R C 1.821 178.021 176.300 -0.166 0.000 1.136 117 R CA 1.699 57.716 56.100 -0.137 0.000 0.959 117 R CB -0.016 30.179 30.300 -0.175 0.000 0.856 117 R HN 0.285 nan 8.270 nan 0.000 0.437 118 V N -1.646 118.140 119.914 -0.214 0.000 3.514 118 V HA 0.207 4.333 4.120 0.009 0.000 0.301 118 V C -0.355 175.496 176.094 -0.405 0.000 1.346 118 V CA -0.015 62.151 62.300 -0.223 0.000 1.156 118 V CB -0.455 31.280 31.823 -0.147 0.000 1.029 118 V HN 0.332 nan 8.190 nan 0.000 0.428 119 E N 0.710 120.540 120.200 -0.617 0.000 2.222 119 E HA -0.225 4.131 4.350 0.009 0.000 0.189 119 E C 0.453 176.088 176.600 -1.607 0.000 1.415 119 E CA 0.729 56.296 56.400 -1.388 0.000 0.689 119 E CB -1.362 27.908 29.700 -0.717 0.000 1.107 119 E HN 0.725 nan 8.360 nan 0.000 0.350 120 S N 1.135 116.156 115.700 -1.131 0.000 4.117 120 S HA 0.244 4.720 4.470 0.009 0.000 0.191 120 S C -0.654 173.692 174.600 -0.423 0.000 1.308 120 S CA -0.119 57.710 58.200 -0.617 0.000 0.906 120 S CB -0.538 62.652 63.200 -0.017 0.000 1.565 120 S HN 0.411 nan 8.310 nan 0.000 0.439 121 W N 1.833 122.717 121.300 -0.693 0.000 3.059 121 W HA 0.510 5.172 4.660 0.003 0.000 0.329 121 W C -1.413 174.941 176.519 -0.275 0.000 1.246 121 W CA -1.340 55.820 57.345 -0.308 0.000 1.190 121 W CB 0.066 29.442 29.460 -0.140 0.000 1.423 121 W HN -0.130 nan 8.180 nan 0.000 0.571 122 I N 3.255 124.032 120.570 0.345 0.000 2.598 122 I HA 0.015 4.190 4.170 0.009 0.000 0.284 122 I C 0.423 176.743 176.117 0.338 0.000 1.140 122 I CA 0.079 61.594 61.300 0.358 0.000 1.420 122 I CB -0.448 37.734 38.000 0.303 0.000 1.387 122 I HN 0.542 nan 8.210 nan 0.000 0.553 123 H N 5.780 124.936 119.070 0.142 0.000 2.581 123 H HA 0.645 5.205 4.556 0.007 0.000 0.308 123 H C -0.327 175.066 175.328 0.108 0.000 1.040 123 H CA -0.646 55.476 56.048 0.123 0.000 1.231 123 H CB 1.539 31.321 29.762 0.034 0.000 1.396 123 H HN 0.731 nan 8.280 nan 0.000 0.467 124 A N 2.775 125.698 122.820 0.171 0.000 2.520 124 A HA 0.165 4.491 4.320 0.009 0.000 0.298 124 A C 0.497 178.135 177.584 0.089 0.000 1.051 124 A CA -0.747 51.370 52.037 0.133 0.000 0.690 124 A CB 2.009 21.093 19.000 0.141 0.000 1.281 124 A HN 0.591 nan 8.150 nan 0.000 0.402 125 Q N 0.597 120.444 119.800 0.077 0.000 2.172 125 Q HA -0.068 4.278 4.340 0.009 0.000 0.200 125 Q C 0.328 176.358 176.000 0.050 0.000 0.964 125 Q CA 1.632 57.469 55.803 0.056 0.000 0.855 125 Q CB -0.140 28.628 28.738 0.049 0.000 0.918 125 Q HN 0.793 nan 8.270 nan 0.000 0.444 126 K N 0.038 120.477 120.400 0.064 0.000 2.318 126 K HA 0.523 4.849 4.320 0.009 0.000 0.249 126 K C -0.891 175.760 176.600 0.085 0.000 0.942 126 K CA -0.573 55.753 56.287 0.065 0.000 0.808 126 K CB 1.871 34.412 32.500 0.068 0.000 1.189 126 K HN -0.256 nan 8.250 nan 0.000 0.428 127 E N 1.958 122.201 120.200 0.072 0.000 2.194 127 E HA 0.052 4.408 4.350 0.009 0.000 0.284 127 E C -0.944 175.727 176.600 0.118 0.000 1.035 127 E CA -0.659 55.792 56.400 0.085 0.000 0.836 127 E CB 0.654 30.381 29.700 0.045 0.000 1.070 127 E HN 0.433 nan 8.360 nan 0.000 0.401 128 H N 2.363 121.461 119.070 0.047 0.000 2.764 128 H HA -0.039 4.523 4.556 0.009 0.000 0.341 128 H C -0.289 175.060 175.328 0.033 0.000 1.072 128 H CA -0.015 56.061 56.048 0.047 0.000 1.444 128 H CB 0.550 30.353 29.762 0.068 0.000 1.458 128 H HN 0.360 nan 8.280 nan 0.000 0.572 129 D N 4.378 124.569 120.400 -0.348 0.000 2.434 129 D HA -0.084 4.562 4.640 0.009 0.000 0.252 129 D C 1.462 177.662 176.300 -0.167 0.000 1.185 129 D CA 0.031 53.899 54.000 -0.220 0.000 0.886 129 D CB 0.296 40.960 40.800 -0.228 0.000 1.148 129 D HN 0.719 nan 8.370 nan 0.000 0.483 130 I N 1.287 121.826 120.570 -0.051 0.000 3.444 130 I HA -0.092 4.084 4.170 0.009 0.000 0.287 130 I C 1.280 177.391 176.117 -0.011 0.000 1.302 130 I CA 0.324 61.622 61.300 -0.003 0.000 1.368 130 I CB -0.144 37.864 38.000 0.013 0.000 1.048 130 I HN 0.157 nan 8.210 nan 0.000 0.487 131 S N -0.419 115.259 115.700 -0.036 0.000 2.556 131 S HA 0.287 4.762 4.470 0.009 0.000 0.216 131 S C 0.617 175.201 174.600 -0.027 0.000 0.970 131 S CA -0.515 57.670 58.200 -0.025 0.000 0.912 131 S CB -0.040 63.145 63.200 -0.026 0.000 0.790 131 S HN 0.462 nan 8.310 nan 0.000 0.504 132 K N 0.541 120.910 120.400 -0.051 0.000 2.280 132 K HA 0.481 4.806 4.320 0.009 0.000 0.234 132 K C -0.527 176.088 176.600 0.025 0.000 1.028 132 K CA -1.085 55.178 56.287 -0.039 0.000 0.882 132 K CB 0.584 33.019 32.500 -0.109 0.000 1.194 132 K HN 0.026 nan 8.250 nan 0.000 0.458 133 L N 2.975 124.235 121.223 0.062 0.000 2.514 133 L HA -0.034 4.311 4.340 0.009 0.000 0.280 133 L C 1.014 178.022 176.870 0.230 0.000 1.223 133 L CA 0.708 55.613 54.840 0.108 0.000 0.864 133 L CB -0.129 41.981 42.059 0.086 0.000 1.118 133 L HN 0.760 nan 8.230 nan 0.000 0.494 134 E N 3.597 123.904 120.200 0.178 0.000 2.408 134 E HA 0.053 4.409 4.350 0.009 0.000 0.259 134 E C -0.488 176.159 176.600 0.078 0.000 1.110 134 E CA -0.443 56.063 56.400 0.177 0.000 0.929 134 E CB 0.626 30.390 29.700 0.105 0.000 0.971 134 E HN 0.467 nan 8.360 nan 0.000 0.438 135 E N 1.301 121.422 120.200 -0.132 0.000 2.360 135 E HA 0.113 4.468 4.350 0.009 0.000 0.269 135 E C -0.188 176.380 176.600 -0.053 0.000 1.022 135 E CA -0.159 56.143 56.400 -0.164 0.000 0.887 135 E CB 0.738 30.249 29.700 -0.314 0.000 0.990 135 E HN 0.238 nan 8.360 nan 0.000 0.426 136 R N 2.198 122.676 120.500 -0.036 0.000 2.590 136 R HA 0.262 4.607 4.340 0.009 0.000 0.274 136 R C -0.063 176.212 176.300 -0.042 0.000 1.061 136 R CA 0.041 56.130 56.100 -0.019 0.000 1.081 136 R CB 0.507 30.801 30.300 -0.010 0.000 0.984 136 R HN 0.371 nan 8.270 nan 0.000 0.448 137 I N 2.014 122.572 120.570 -0.020 0.000 2.619 137 I HA 0.152 4.328 4.170 0.009 0.000 0.292 137 I C -0.092 176.019 176.117 -0.010 0.000 1.100 137 I CA -0.928 60.356 61.300 -0.027 0.000 1.043 137 I CB 1.969 39.973 38.000 0.007 0.000 1.239 137 I HN 0.501 nan 8.210 nan 0.000 0.420 138 E N 7.113 127.304 120.200 -0.014 0.000 2.415 138 E HA 0.076 4.431 4.350 0.009 0.000 0.263 138 E C -1.490 175.109 176.600 -0.001 0.000 0.995 138 E CA -1.455 54.941 56.400 -0.008 0.000 0.915 138 E CB 0.663 30.358 29.700 -0.009 0.000 0.951 138 E HN 0.321 nan 8.360 nan 0.000 0.449 139 P HA -0.191 nan 4.420 nan 0.000 0.216 139 P C 0.576 177.875 177.300 -0.002 0.000 1.150 139 P CA 1.365 64.462 63.100 -0.005 0.000 0.843 139 P CB 0.459 32.152 31.700 -0.011 0.000 0.787 140 E N -0.145 120.053 120.200 -0.002 0.000 2.110 140 E HA -0.102 4.254 4.350 0.009 0.000 0.193 140 E C 2.184 178.787 176.600 0.005 0.000 0.988 140 E CA 0.882 57.282 56.400 -0.000 0.000 0.804 140 E CB -1.138 28.559 29.700 -0.004 0.000 0.745 140 E HN 0.079 nan 8.360 nan 0.000 0.458 141 V N 1.041 120.958 119.914 0.004 0.000 2.307 141 V HA -0.250 3.875 4.120 0.009 0.000 0.245 141 V C 2.255 178.365 176.094 0.027 0.000 1.045 141 V CA 1.758 64.064 62.300 0.008 0.000 1.024 141 V CB -0.867 30.958 31.823 0.004 0.000 0.651 141 V HN 0.367 nan 8.190 nan 0.000 0.449 142 A N -0.502 122.339 122.820 0.034 0.000 1.908 142 A HA -0.322 4.004 4.320 0.009 0.000 0.218 142 A C 2.172 179.799 177.584 0.072 0.000 1.181 142 A CA 2.301 54.370 52.037 0.054 0.000 0.627 142 A CB -0.565 18.456 19.000 0.035 0.000 0.818 142 A HN 0.529 nan 8.150 nan 0.000 0.445 143 Q N 0.001 119.831 119.800 0.050 0.000 2.084 143 Q HA -0.149 4.196 4.340 0.009 0.000 0.202 143 Q C 1.863 177.930 176.000 0.112 0.000 0.978 143 Q CA 2.132 57.986 55.803 0.084 0.000 0.844 143 Q CB -0.323 28.438 28.738 0.039 0.000 0.898 143 Q HN 0.775 nan 8.270 nan 0.000 0.426 144 E N -1.061 119.169 120.200 0.049 0.000 2.051 144 E HA -0.144 4.211 4.350 0.009 0.000 0.192 144 E C 1.976 178.577 176.600 0.000 0.000 0.991 144 E CA 1.398 57.805 56.400 0.011 0.000 0.799 144 E CB -0.008 29.677 29.700 -0.024 0.000 0.748 144 E HN 0.180 nan 8.360 nan 0.000 0.449 145 V N 1.248 121.172 119.914 0.017 0.000 2.295 145 V HA -0.258 3.868 4.120 0.009 0.000 0.246 145 V C 2.057 178.147 176.094 -0.006 0.000 1.049 145 V CA 1.845 64.135 62.300 -0.017 0.000 1.024 145 V CB -0.541 31.287 31.823 0.009 0.000 0.648 145 V HN 0.249 nan 8.190 nan 0.000 0.447 146 F N 1.324 121.237 119.950 -0.060 0.000 2.126 146 F HA -0.241 4.292 4.527 0.009 0.000 0.299 146 F C 2.493 178.258 175.800 -0.058 0.000 1.096 146 F CA 2.338 60.305 58.000 -0.056 0.000 1.255 146 F CB -0.381 38.596 39.000 -0.038 0.000 0.997 146 F HN 0.270 nan 8.300 nan 0.000 0.479 147 E N 0.301 120.435 120.200 -0.110 0.000 2.097 147 E HA -0.242 4.113 4.350 0.009 0.000 0.196 147 E C 2.125 178.571 176.600 -0.257 0.000 1.000 147 E CA 1.936 58.220 56.400 -0.194 0.000 0.804 147 E CB -0.335 29.336 29.700 -0.049 0.000 0.740 147 E HN 0.572 nan 8.360 nan 0.000 0.454 148 L N 0.119 121.220 121.223 -0.203 0.000 2.375 148 L HA -0.010 4.336 4.340 0.009 0.000 0.215 148 L C 1.856 178.590 176.870 -0.226 0.000 1.108 148 L CA 0.413 55.141 54.840 -0.186 0.000 0.830 148 L CB -0.046 41.921 42.059 -0.154 0.000 0.959 148 L HN 0.076 nan 8.230 nan 0.000 0.457 149 D N 0.512 120.743 120.400 -0.281 0.000 2.363 149 D HA -0.074 4.571 4.640 0.009 0.000 0.220 149 D C 2.058 178.172 176.300 -0.311 0.000 0.994 149 D CA 0.518 54.360 54.000 -0.263 0.000 0.890 149 D CB 0.213 40.893 40.800 -0.200 0.000 0.906 149 D HN 0.093 nan 8.370 nan 0.000 0.530 150 R N -0.571 119.668 120.500 -0.435 0.000 2.316 150 R HA 0.040 4.386 4.340 0.009 0.000 0.202 150 R C 0.784 176.952 176.300 -0.221 0.000 1.029 150 R CA -0.087 55.769 56.100 -0.406 0.000 1.018 150 R CB -0.473 29.539 30.300 -0.481 0.000 0.888 150 R HN 0.169 nan 8.270 nan 0.000 0.471 151 C N 2.068 121.265 119.300 -0.172 0.000 2.523 151 C HA 0.012 4.477 4.460 0.009 0.000 0.406 151 C C 1.845 176.758 174.990 -0.128 0.000 1.449 151 C CA -0.393 58.556 59.018 -0.115 0.000 1.588 151 C CB -0.683 27.018 27.740 -0.064 0.000 2.514 151 C HN 0.582 nan 8.230 nan 0.000 0.606 152 I N 1.439 121.927 120.570 -0.137 0.000 3.891 152 I HA 0.312 4.487 4.170 0.009 0.000 0.331 152 I C 0.724 176.679 176.117 -0.271 0.000 1.406 152 I CA -0.071 61.132 61.300 -0.161 0.000 1.139 152 I CB -0.698 37.230 38.000 -0.121 0.000 1.056 152 I HN 0.801 nan 8.210 nan 0.000 0.399 153 E N 1.056 121.023 120.200 -0.388 0.000 2.269 153 E HA -0.268 4.087 4.350 0.009 0.000 0.223 153 E C 1.297 177.414 176.600 -0.805 0.000 1.244 153 E CA 0.546 56.356 56.400 -0.983 0.000 0.713 153 E CB -1.507 27.465 29.700 -1.213 0.000 1.178 153 E HN 0.932 nan 8.360 nan 0.000 0.370 154 C N -2.362 116.746 119.300 -0.320 0.000 2.495 154 C HA 0.366 4.831 4.460 0.009 0.000 0.275 154 C C 2.025 177.014 174.990 -0.001 0.000 1.392 154 C CA 0.362 59.292 59.018 -0.148 0.000 1.766 154 C CB -0.582 27.114 27.740 -0.073 0.000 1.933 154 C HN 0.938 nan 8.230 nan 0.000 0.519 155 G N -0.416 108.543 108.800 0.265 0.000 2.179 155 G HA2 -0.341 3.625 3.960 0.009 0.000 0.260 155 G HA3 -0.341 3.625 3.960 0.009 0.000 0.260 155 G C 0.798 175.899 174.900 0.336 0.000 0.977 155 G CA 0.476 45.883 45.100 0.511 0.000 0.641 155 G HN 0.607 nan 8.290 nan 0.000 0.533 156 C N 0.447 119.855 119.300 0.179 0.000 2.413 156 C HA -0.108 4.358 4.460 0.009 0.000 0.277 156 C C 3.239 178.296 174.990 0.112 0.000 1.265 156 C CA 1.868 60.958 59.018 0.120 0.000 1.752 156 C CB -1.574 26.205 27.740 0.065 0.000 1.998 156 C HN 1.109 nan 8.230 nan 0.000 0.489 157 C N -0.334 119.041 119.300 0.125 0.000 2.481 157 C HA 0.121 4.587 4.460 0.009 0.000 0.275 157 C C 2.336 177.363 174.990 0.062 0.000 1.419 157 C CA 0.225 59.299 59.018 0.094 0.000 1.773 157 C CB -1.513 26.289 27.740 0.104 0.000 1.862 157 C HN 0.502 nan 8.230 nan 0.000 0.530 158 I N 2.405 123.005 120.570 0.051 0.000 2.339 158 I HA 0.008 4.183 4.170 0.009 0.000 0.245 158 I C 2.975 178.980 176.117 -0.186 0.000 1.096 158 I CA 1.774 62.975 61.300 -0.165 0.000 1.408 158 I CB -1.716 36.034 38.000 -0.416 0.000 1.092 158 I HN 0.359 nan 8.210 nan 0.000 0.423 159 A N 0.769 123.562 122.820 -0.046 0.000 2.015 159 A HA 0.051 4.376 4.320 0.009 0.000 0.219 159 A C 2.397 179.969 177.584 -0.021 0.000 1.163 159 A CA 1.472 53.486 52.037 -0.038 0.000 0.646 159 A CB -0.518 18.541 19.000 0.099 0.000 0.806 159 A HN 0.391 nan 8.150 nan 0.000 0.448 160 A N -1.659 121.167 122.820 0.011 0.000 2.119 160 A HA 0.084 4.409 4.320 0.009 0.000 0.216 160 A C 1.253 178.844 177.584 0.012 0.000 1.152 160 A CA 0.708 52.756 52.037 0.018 0.000 0.708 160 A CB -0.879 18.143 19.000 0.038 0.000 0.805 160 A HN 0.579 nan 8.150 nan 0.000 0.460 161 C N 0.942 120.246 119.300 0.007 0.000 2.416 161 C HA 0.502 4.967 4.460 0.009 0.000 0.355 161 C C 2.057 177.041 174.990 -0.009 0.000 1.211 161 C CA -0.366 58.667 59.018 0.026 0.000 1.699 161 C CB -0.855 26.941 27.740 0.093 0.000 2.310 161 C HN 0.576 nan 8.230 nan 0.000 0.539 162 G N 4.241 113.030 108.800 -0.019 0.000 2.442 162 G HA2 -0.178 3.788 3.960 0.009 0.000 0.219 162 G HA3 -0.178 3.788 3.960 0.009 0.000 0.219 162 G C 1.488 176.352 174.900 -0.060 0.000 1.141 162 G CA 1.590 46.667 45.100 -0.039 0.000 0.763 162 G HN 0.721 nan 8.290 nan 0.000 0.554 163 T N 0.643 115.145 114.554 -0.086 0.000 2.684 163 T HA -0.067 4.289 4.350 0.009 0.000 0.267 163 T C 2.313 176.961 174.700 -0.086 0.000 1.036 163 T CA 1.234 63.229 62.100 -0.175 0.000 1.148 163 T CB -0.114 68.495 68.868 -0.431 0.000 0.863 163 T HN 0.164 nan 8.240 nan 0.000 0.436 164 K N 0.576 121.008 120.400 0.053 0.000 2.097 164 K HA 0.061 4.386 4.320 0.009 0.000 0.205 164 K C 2.300 178.864 176.600 -0.059 0.000 1.050 164 K CA 0.889 57.228 56.287 0.086 0.000 0.938 164 K CB -0.415 32.097 32.500 0.020 0.000 0.718 164 K HN 0.379 nan 8.250 nan 0.000 0.442 165 I N 0.772 121.292 120.570 -0.082 0.000 2.208 165 I HA -0.320 3.855 4.170 0.009 0.000 0.245 165 I C 2.407 178.483 176.117 -0.069 0.000 1.097 165 I CA 1.348 62.590 61.300 -0.096 0.000 1.363 165 I CB -0.126 37.827 38.000 -0.080 0.000 1.051 165 I HN 0.188 nan 8.210 nan 0.000 0.413 166 M N -0.414 119.152 119.600 -0.056 0.000 2.193 166 M HA -0.028 4.457 4.480 0.009 0.000 0.265 166 M C 0.503 176.783 176.300 -0.034 0.000 1.071 166 M CA 1.284 56.557 55.300 -0.046 0.000 1.140 166 M CB 0.036 32.605 32.600 -0.051 0.000 1.369 166 M HN 0.001 nan 8.290 nan 0.000 0.423 167 R N 1.421 121.904 120.500 -0.028 0.000 2.312 167 R HA 0.110 4.455 4.340 0.009 0.000 0.310 167 R C 0.625 176.953 176.300 0.046 0.000 1.064 167 R CA -0.141 55.962 56.100 0.004 0.000 0.983 167 R CB 0.501 30.796 30.300 -0.009 0.000 1.139 167 R HN 0.316 nan 8.270 nan 0.000 0.536 168 E N 1.335 121.548 120.200 0.023 0.000 2.265 168 E HA -0.219 4.136 4.350 0.009 0.000 0.196 168 E C 0.032 176.683 176.600 0.086 0.000 0.996 168 E CA 1.140 57.551 56.400 0.019 0.000 0.832 168 E CB 0.169 29.868 29.700 -0.002 0.000 0.756 168 E HN 0.415 nan 8.360 nan 0.000 0.491 169 D N 0.358 120.821 120.400 0.106 0.000 2.355 169 D HA -0.015 4.631 4.640 0.009 0.000 0.218 169 D C -0.041 176.362 176.300 0.171 0.000 1.004 169 D CA 0.106 54.179 54.000 0.121 0.000 0.880 169 D CB -0.259 40.593 40.800 0.086 0.000 0.911 169 D HN 0.144 nan 8.370 nan 0.000 0.528 170 F N 1.674 121.639 119.950 0.024 0.000 2.578 170 F HA -0.053 4.479 4.527 0.008 0.000 0.376 170 F C 1.408 177.255 175.800 0.077 0.000 1.085 170 F CA -0.395 57.617 58.000 0.020 0.000 1.260 170 F CB 0.935 39.928 39.000 -0.012 0.000 1.095 170 F HN -0.283 nan 8.300 nan 0.000 0.573 171 V N 6.706 126.372 119.914 -0.414 0.000 2.720 171 V HA 0.076 4.202 4.120 0.009 0.000 0.256 171 V C 1.153 176.959 176.094 -0.480 0.000 1.082 171 V CA 1.526 63.608 62.300 -0.364 0.000 1.101 171 V CB -1.356 30.296 31.823 -0.285 0.000 0.693 171 V HN 1.467 nan 8.190 nan 0.000 0.479 172 G N -1.853 106.149 108.800 -1.329 0.000 2.758 172 G HA2 0.039 4.005 3.960 0.009 0.000 0.686 172 G HA3 0.039 4.005 3.960 0.009 0.000 0.686 172 G C 0.517 175.194 174.900 -0.370 0.000 1.389 172 G CA -0.291 44.345 45.100 -0.773 0.000 0.845 172 G HN 1.188 nan 8.290 nan 0.000 0.572 173 A N 0.365 123.128 122.820 -0.095 0.000 1.902 173 A HA 0.270 4.596 4.320 0.009 0.000 0.217 173 A C 2.979 180.591 177.584 0.046 0.000 1.181 173 A CA 3.414 55.465 52.037 0.023 0.000 0.623 173 A CB -0.881 18.172 19.000 0.087 0.000 0.818 173 A HN 2.523 nan 8.150 nan 0.000 0.443 174 A N -0.603 122.286 122.820 0.115 0.000 1.972 174 A HA 0.127 4.453 4.320 0.009 0.000 0.219 174 A C 2.339 180.001 177.584 0.130 0.000 1.169 174 A CA 1.884 54.043 52.037 0.203 0.000 0.635 174 A CB -1.199 18.089 19.000 0.480 0.000 0.810 174 A HN 0.700 nan 8.150 nan 0.000 0.446 175 G N -0.276 108.553 108.800 0.048 0.000 2.394 175 G HA2 -0.073 3.893 3.960 0.009 0.000 0.215 175 G HA3 -0.073 3.893 3.960 0.009 0.000 0.215 175 G C 1.523 176.392 174.900 -0.051 0.000 1.165 175 G CA 0.895 45.974 45.100 -0.036 0.000 0.784 175 G HN 0.431 nan 8.290 nan 0.000 0.535 176 L N 0.659 121.842 121.223 -0.068 0.000 2.093 176 L HA -0.075 4.271 4.340 0.009 0.000 0.208 176 L C 2.705 179.558 176.870 -0.029 0.000 1.085 176 L CA 1.110 55.915 54.840 -0.059 0.000 0.755 176 L CB -0.470 41.563 42.059 -0.043 0.000 0.904 176 L HN 0.290 nan 8.230 nan 0.000 0.435 177 N N 0.763 119.462 118.700 -0.002 0.000 2.120 177 N HA -0.246 4.500 4.740 0.009 0.000 0.188 177 N C 2.092 177.592 175.510 -0.017 0.000 1.024 177 N CA 1.217 54.265 53.050 -0.004 0.000 0.852 177 N CB 0.113 38.607 38.487 0.012 0.000 1.003 177 N HN 0.106 nan 8.380 nan 0.000 0.424 178 R N 1.013 121.524 120.500 0.018 0.000 2.081 178 R HA -0.009 4.337 4.340 0.009 0.000 0.235 178 R C 2.220 178.586 176.300 0.109 0.000 1.131 178 R CA 1.046 57.184 56.100 0.064 0.000 0.960 178 R CB -0.830 29.539 30.300 0.115 0.000 0.856 178 R HN 0.092 nan 8.270 nan 0.000 0.436 179 V N -0.415 119.516 119.914 0.029 0.000 2.295 179 V HA -0.233 3.893 4.120 0.009 0.000 0.246 179 V C 2.274 178.270 176.094 -0.164 0.000 1.049 179 V CA 1.895 64.167 62.300 -0.047 0.000 1.024 179 V CB -0.392 31.352 31.823 -0.131 0.000 0.648 179 V HN 0.180 nan 8.190 nan 0.000 0.447 180 V N 0.387 120.228 119.914 -0.123 0.000 2.407 180 V HA -0.244 3.881 4.120 0.009 0.000 0.248 180 V C 2.638 178.665 176.094 -0.111 0.000 1.055 180 V CA 2.117 64.356 62.300 -0.103 0.000 1.049 180 V CB -0.954 30.852 31.823 -0.028 0.000 0.662 180 V HN 0.501 nan 8.190 nan 0.000 0.455 181 R N -0.290 120.128 120.500 -0.136 0.000 2.127 181 R HA -0.182 4.163 4.340 0.009 0.000 0.238 181 R C 2.065 178.163 176.300 -0.337 0.000 1.134 181 R CA 2.020 57.967 56.100 -0.255 0.000 0.975 181 R CB -0.415 29.676 30.300 -0.348 0.000 0.865 181 R HN 0.487 nan 8.270 nan 0.000 0.447 182 F N -0.233 119.698 119.950 -0.031 0.000 2.387 182 F HA 0.105 4.640 4.527 0.013 0.000 0.294 182 F C 2.479 178.316 175.800 0.061 0.000 1.093 182 F CA 0.591 58.619 58.000 0.046 0.000 1.420 182 F CB -0.423 38.633 39.000 0.094 0.000 1.086 182 F HN -0.064 nan 8.300 nan 0.000 0.531 183 M N 0.763 120.382 119.600 0.033 0.000 2.080 183 M HA -0.193 4.293 4.480 0.009 0.000 0.260 183 M C 1.941 178.290 176.300 0.082 0.000 1.068 183 M CA 1.944 57.223 55.300 -0.035 0.000 1.109 183 M CB -0.355 32.079 32.600 -0.277 0.000 1.342 183 M HN 0.288 nan 8.290 nan 0.000 0.405 184 I N -2.440 118.148 120.570 0.029 0.000 3.684 184 I HA 0.113 4.289 4.170 0.009 0.000 0.304 184 I C 0.078 176.218 176.117 0.037 0.000 1.278 184 I CA -0.120 61.192 61.300 0.021 0.000 1.272 184 I CB -0.474 37.497 38.000 -0.048 0.000 1.029 184 I HN 0.023 nan 8.210 nan 0.000 0.458 185 D N 2.766 123.213 120.400 0.079 0.000 2.313 185 D HA 0.232 4.878 4.640 0.009 0.000 0.239 185 D C -1.677 174.711 176.300 0.146 0.000 1.142 185 D CA -2.194 51.880 54.000 0.124 0.000 0.847 185 D CB 1.956 42.850 40.800 0.157 0.000 1.082 185 D HN -0.023 nan 8.370 nan 0.000 0.480 186 P HA -0.107 nan 4.420 nan 0.000 0.221 186 P C 0.501 177.789 177.300 -0.020 0.000 1.145 186 P CA 1.132 64.221 63.100 -0.018 0.000 0.795 186 P CB 0.192 31.817 31.700 -0.126 0.000 0.775 187 H N -2.055 117.068 119.070 0.088 0.000 2.457 187 H HA -0.004 4.557 4.556 0.009 0.000 0.294 187 H C 0.899 176.314 175.328 0.145 0.000 1.064 187 H CA 0.737 56.845 56.048 0.100 0.000 1.330 187 H CB -0.389 29.439 29.762 0.110 0.000 1.395 187 H HN 0.131 nan 8.280 nan 0.000 0.541 188 D N 1.009 121.591 120.400 0.303 0.000 2.295 188 D HA -0.015 4.631 4.640 0.009 0.000 0.248 188 D C 0.164 176.576 176.300 0.186 0.000 1.154 188 D CA -0.026 54.141 54.000 0.279 0.000 0.857 188 D CB 0.934 41.953 40.800 0.365 0.000 1.117 188 D HN 0.450 nan 8.370 nan 0.000 0.468 189 E N 2.520 122.808 120.200 0.147 0.000 2.489 189 E HA 0.032 4.387 4.350 0.009 0.000 0.193 189 E C 0.341 176.960 176.600 0.031 0.000 1.057 189 E CA -0.096 56.358 56.400 0.090 0.000 0.866 189 E CB 0.567 30.318 29.700 0.085 0.000 0.916 189 E HN 0.219 nan 8.360 nan 0.000 0.500 190 R N 1.814 122.290 120.500 -0.040 0.000 2.679 190 R HA 0.042 4.388 4.340 0.009 0.000 0.268 190 R C 0.670 176.910 176.300 -0.100 0.000 1.044 190 R CA 0.513 56.470 56.100 -0.237 0.000 1.105 190 R CB 0.460 30.328 30.300 -0.721 0.000 0.989 190 R HN 0.079 nan 8.270 nan 0.000 0.447 191 T N -2.020 112.459 114.554 -0.124 0.000 2.910 191 T HA 0.153 4.509 4.350 0.009 0.000 0.279 191 T C 0.609 175.366 174.700 0.095 0.000 0.989 191 T CA -1.020 61.092 62.100 0.020 0.000 0.968 191 T CB 1.060 69.932 68.868 0.007 0.000 1.135 191 T HN 0.362 nan 8.240 nan 0.000 0.562 192 D N 0.514 121.011 120.400 0.163 0.000 2.144 192 D HA -0.110 4.535 4.640 0.009 0.000 0.199 192 D C 2.164 178.571 176.300 0.179 0.000 0.984 192 D CA 1.172 55.304 54.000 0.220 0.000 0.834 192 D CB -0.038 40.836 40.800 0.123 0.000 0.955 192 D HN 0.751 nan 8.370 nan 0.000 0.465 193 E N 1.106 121.357 120.200 0.085 0.000 2.150 193 E HA -0.165 4.191 4.350 0.009 0.000 0.193 193 E C 1.332 177.968 176.600 0.060 0.000 0.985 193 E CA 0.791 57.233 56.400 0.069 0.000 0.814 193 E CB -0.413 29.292 29.700 0.008 0.000 0.752 193 E HN 0.342 nan 8.360 nan 0.000 0.466 194 D N 0.644 121.011 120.400 -0.056 0.000 2.097 194 D HA -0.136 4.509 4.640 0.009 0.000 0.195 194 D C 1.944 178.133 176.300 -0.185 0.000 0.989 194 D CA 1.011 54.905 54.000 -0.176 0.000 0.827 194 D CB -0.443 40.138 40.800 -0.365 0.000 0.966 194 D HN 0.239 nan 8.370 nan 0.000 0.456 195 Y N -0.100 120.193 120.300 -0.012 0.000 2.274 195 Y HA -0.205 4.352 4.550 0.013 0.000 0.290 195 Y C 2.294 178.186 175.900 -0.014 0.000 1.145 195 Y CA 0.553 58.629 58.100 -0.040 0.000 1.203 195 Y CB -0.812 37.627 38.460 -0.034 0.000 0.984 195 Y HN 0.073 nan 8.280 nan 0.000 0.533 196 Y N 1.250 121.604 120.300 0.089 0.000 2.224 196 Y HA -0.209 4.344 4.550 0.005 0.000 0.289 196 Y C 2.071 177.995 175.900 0.041 0.000 1.146 196 Y CA 1.577 59.715 58.100 0.063 0.000 1.182 196 Y CB -0.062 38.443 38.460 0.074 0.000 0.983 196 Y HN 0.021 nan 8.280 nan 0.000 0.524 197 E N 0.107 120.413 120.200 0.177 0.000 2.338 197 E HA -0.136 4.220 4.350 0.009 0.000 0.197 197 E C 2.099 178.694 176.600 -0.008 0.000 1.007 197 E CA 0.983 57.440 56.400 0.096 0.000 0.849 197 E CB -0.176 29.564 29.700 0.066 0.000 0.774 197 E HN 0.560 nan 8.360 nan 0.000 0.506 198 L N -0.239 120.960 121.223 -0.040 0.000 2.189 198 L HA 0.009 4.354 4.340 0.009 0.000 0.199 198 L C 1.673 178.481 176.870 -0.103 0.000 1.074 198 L CA 0.626 55.425 54.840 -0.067 0.000 0.783 198 L CB -0.137 41.887 42.059 -0.059 0.000 0.955 198 L HN 0.121 nan 8.230 nan 0.000 0.460 199 I N -3.240 117.242 120.570 -0.146 0.000 3.947 199 I HA 0.339 4.515 4.170 0.009 0.000 0.327 199 I C 0.958 176.848 176.117 -0.379 0.000 1.519 199 I CA -0.411 60.763 61.300 -0.209 0.000 1.122 199 I CB -0.195 37.697 38.000 -0.181 0.000 1.146 199 I HN -0.065 nan 8.210 nan 0.000 0.442 200 G N 1.816 110.282 108.800 -0.558 0.000 3.541 200 G HA2 0.477 4.442 3.960 0.009 0.000 0.253 200 G HA3 0.477 4.442 3.960 0.009 0.000 0.253 200 G C -0.601 174.065 174.900 -0.391 0.000 1.017 200 G CA 0.122 44.628 45.100 -0.990 0.000 1.832 200 G HN 0.566 nan 8.290 nan 0.000 0.649 201 D N -2.314 118.047 120.400 -0.065 0.000 2.759 201 D HA 0.165 4.811 4.640 0.009 0.000 0.321 201 D C 0.134 176.566 176.300 0.221 0.000 1.267 201 D CA -0.756 53.334 54.000 0.150 0.000 0.933 201 D CB 0.308 41.137 40.800 0.049 0.000 1.431 201 D HN -0.160 nan 8.370 nan 0.000 0.504 202 D N -0.776 119.729 120.400 0.176 0.000 2.348 202 D HA -0.033 4.613 4.640 0.009 0.000 0.216 202 D C 0.152 176.532 176.300 0.134 0.000 0.970 202 D CA 0.741 54.833 54.000 0.154 0.000 0.889 202 D CB 0.080 40.937 40.800 0.094 0.000 0.912 202 D HN 0.345 nan 8.370 nan 0.000 0.524 203 D N -0.199 120.278 120.400 0.128 0.000 2.349 203 D HA 0.096 4.742 4.640 0.009 0.000 0.214 203 D C 1.338 177.764 176.300 0.210 0.000 1.063 203 D CA 0.136 54.240 54.000 0.174 0.000 0.847 203 D CB 0.857 41.720 40.800 0.104 0.000 0.933 203 D HN 0.125 nan 8.370 nan 0.000 0.513 204 G N 0.208 109.082 108.800 0.124 0.000 3.271 204 G HA2 0.133 4.098 3.960 0.009 0.000 0.174 204 G HA3 0.133 4.098 3.960 0.009 0.000 0.174 204 G C 1.035 175.966 174.900 0.050 0.000 1.385 204 G CA -0.036 45.075 45.100 0.018 0.000 0.979 204 G HN 0.027 nan 8.290 nan 0.000 0.610 205 V N -0.100 119.676 119.914 -0.229 0.000 2.407 205 V HA -0.078 4.048 4.120 0.009 0.000 0.248 205 V C 2.510 178.474 176.094 -0.215 0.000 1.055 205 V CA 1.831 63.971 62.300 -0.268 0.000 1.049 205 V CB -0.681 30.843 31.823 -0.497 0.000 0.662 205 V HN 0.409 nan 8.190 nan 0.000 0.455 206 F N 1.043 121.018 119.950 0.042 0.000 2.699 206 F HA 0.211 4.742 4.527 0.007 0.000 0.298 206 F C 2.198 177.993 175.800 -0.009 0.000 1.154 206 F CA 0.696 58.706 58.000 0.015 0.000 1.457 206 F CB -1.183 37.819 39.000 0.003 0.000 1.106 206 F HN 0.253 nan 8.300 nan 0.000 0.585 207 G N -1.406 107.465 108.800 0.118 0.000 2.777 207 G HA2 -0.106 3.860 3.960 0.009 0.000 0.211 207 G HA3 -0.106 3.860 3.960 0.009 0.000 0.211 207 G C 0.402 175.073 174.900 -0.382 0.000 1.149 207 G CA 0.014 45.065 45.100 -0.082 0.000 0.785 207 G HN 0.349 nan 8.290 nan 0.000 0.536 208 C N 1.334 120.534 119.300 -0.166 0.000 2.632 208 C HA 0.492 4.958 4.460 0.009 0.000 0.415 208 C C 1.604 176.521 174.990 -0.121 0.000 1.332 208 C CA -0.339 58.576 59.018 -0.172 0.000 1.874 208 C CB -0.416 27.392 27.740 0.114 0.000 2.596 208 C HN 0.463 nan 8.230 nan 0.000 0.590 209 M N 3.924 123.432 119.600 -0.152 0.000 2.419 209 M HA 0.090 4.576 4.480 0.009 0.000 0.252 209 M C 0.989 177.265 176.300 -0.040 0.000 1.143 209 M CA 0.136 55.383 55.300 -0.087 0.000 0.985 209 M CB -0.403 32.131 32.600 -0.109 0.000 1.489 209 M HN 0.875 nan 8.290 nan 0.000 0.484 210 T N 1.311 115.855 114.554 -0.015 0.000 3.882 210 T HA -0.152 4.204 4.350 0.009 0.000 0.366 210 T C 0.812 175.513 174.700 0.002 0.000 0.760 210 T CA 0.375 62.478 62.100 0.005 0.000 1.931 210 T CB -1.969 66.902 68.868 0.004 0.000 1.807 210 T HN 0.474 nan 8.240 nan 0.000 0.790 211 L N -0.323 120.902 121.223 0.003 0.000 2.291 211 L HA 0.150 4.496 4.340 0.009 0.000 0.214 211 L C 1.979 178.864 176.870 0.025 0.000 1.120 211 L CA 0.942 55.785 54.840 0.006 0.000 0.799 211 L CB -0.205 41.854 42.059 -0.000 0.000 0.925 211 L HN 0.530 nan 8.230 nan 0.000 0.446 212 L N -1.352 119.897 121.223 0.043 0.000 4.625 212 L HA -0.358 3.988 4.340 0.009 0.000 0.428 212 L C 1.882 178.809 176.870 0.095 0.000 1.129 212 L CA 0.224 55.105 54.840 0.068 0.000 0.978 212 L CB -1.573 40.507 42.059 0.034 0.000 2.043 212 L HN 0.360 nan 8.230 nan 0.000 0.847 213 A N -0.195 122.667 122.820 0.071 0.000 1.969 213 A HA -0.207 4.118 4.320 0.009 0.000 0.218 213 A C 2.336 179.966 177.584 0.077 0.000 1.169 213 A CA 1.708 53.784 52.037 0.064 0.000 0.635 213 A CB -0.689 18.337 19.000 0.043 0.000 0.810 213 A HN 0.823 nan 8.150 nan 0.000 0.445 214 C N -1.678 117.678 119.300 0.092 0.000 2.413 214 C HA -0.169 4.296 4.460 0.009 0.000 0.276 214 C C 2.546 177.590 174.990 0.091 0.000 1.236 214 C CA 1.477 60.550 59.018 0.092 0.000 1.735 214 C CB -1.788 26.018 27.740 0.110 0.000 2.031 214 C HN 0.739 nan 8.230 nan 0.000 0.474 215 H N 1.678 120.767 119.070 0.033 0.000 2.319 215 H HA -0.084 4.477 4.556 0.009 0.000 0.299 215 H C 1.615 176.953 175.328 0.017 0.000 1.092 215 H CA 2.331 58.392 56.048 0.022 0.000 1.302 215 H CB -0.392 29.382 29.762 0.019 0.000 1.373 215 H HN 0.455 nan 8.280 nan 0.000 0.497 216 D N -0.417 120.041 120.400 0.096 0.000 2.348 216 D HA -0.084 4.562 4.640 0.009 0.000 0.216 216 D C 1.841 178.137 176.300 -0.006 0.000 0.970 216 D CA 1.136 55.159 54.000 0.039 0.000 0.889 216 D CB 0.236 41.082 40.800 0.076 0.000 0.912 216 D HN 0.505 nan 8.370 nan 0.000 0.524 217 V N -2.309 117.602 119.914 -0.006 0.000 3.645 217 V HA 0.211 4.336 4.120 0.009 0.000 0.275 217 V C 1.054 177.137 176.094 -0.019 0.000 1.356 217 V CA -0.657 61.642 62.300 -0.002 0.000 1.051 217 V CB -0.341 31.496 31.823 0.023 0.000 0.828 217 V HN 0.066 nan 8.190 nan 0.000 0.441 218 C N 5.560 124.833 119.300 -0.045 0.000 2.531 218 C HA 0.235 4.700 4.460 0.009 0.000 0.401 218 C C 0.360 175.315 174.990 -0.059 0.000 1.473 218 C CA -0.067 58.922 59.018 -0.050 0.000 1.472 218 C CB 0.218 27.909 27.740 -0.083 0.000 2.429 218 C HN 0.595 nan 8.230 nan 0.000 0.620 219 P HA -0.083 nan 4.420 nan 0.000 0.230 219 P C 0.728 177.999 177.300 -0.048 0.000 1.158 219 P CA 1.394 64.473 63.100 -0.035 0.000 0.769 219 P CB 0.029 31.716 31.700 -0.021 0.000 0.807 220 K N -0.480 119.883 120.400 -0.062 0.000 2.358 220 K HA 0.115 4.441 4.320 0.009 0.000 0.197 220 K C 0.276 176.826 176.600 -0.083 0.000 1.025 220 K CA -0.276 55.968 56.287 -0.071 0.000 1.104 220 K CB -0.225 32.223 32.500 -0.087 0.000 0.855 220 K HN 0.061 nan 8.250 nan 0.000 0.531 221 N N 1.497 120.137 118.700 -0.101 0.000 2.725 221 N HA -0.197 4.548 4.740 0.009 0.000 0.251 221 N C -0.623 174.809 175.510 -0.129 0.000 1.031 221 N CA 0.451 53.419 53.050 -0.137 0.000 0.720 221 N CB -1.251 37.178 38.487 -0.097 0.000 0.930 221 N HN 0.082 nan 8.380 nan 0.000 0.543 222 L N 1.288 122.439 121.223 -0.120 0.000 2.452 222 L HA 0.201 4.547 4.340 0.009 0.000 0.267 222 L C -1.037 175.811 176.870 -0.036 0.000 1.188 222 L CA -0.911 53.882 54.840 -0.078 0.000 0.821 222 L CB -0.038 41.984 42.059 -0.062 0.000 1.102 222 L HN 0.050 nan 8.230 nan 0.000 0.470 223 P HA 0.097 nan 4.420 nan 0.000 0.220 223 P C 0.860 178.255 177.300 0.158 0.000 1.806 223 P CA 0.071 63.254 63.100 0.139 0.000 0.976 223 P CB 0.049 31.783 31.700 0.056 0.000 1.952 224 L N -0.232 121.145 121.223 0.257 0.000 2.017 224 L HA -0.206 4.139 4.340 0.009 0.000 0.208 224 L C 2.813 179.769 176.870 0.143 0.000 1.073 224 L CA 1.485 56.444 54.840 0.199 0.000 0.745 224 L CB -0.914 41.269 42.059 0.206 0.000 0.894 224 L HN 0.222 nan 8.230 nan 0.000 0.432 225 Q N 0.742 120.600 119.800 0.097 0.000 2.014 225 Q HA -0.248 4.097 4.340 0.009 0.000 0.207 225 Q C 2.328 178.301 176.000 -0.044 0.000 0.993 225 Q CA 2.844 58.578 55.803 -0.115 0.000 0.850 225 Q CB -0.247 28.206 28.738 -0.474 0.000 0.916 225 Q HN 0.601 nan 8.270 nan 0.000 0.417 226 S N -0.367 115.311 115.700 -0.037 0.000 2.402 226 S HA -0.076 4.399 4.470 0.009 0.000 0.229 226 S C 1.902 176.530 174.600 0.045 0.000 1.021 226 S CA 1.149 59.350 58.200 0.001 0.000 0.974 226 S CB -0.131 63.062 63.200 -0.011 0.000 0.800 226 S HN 0.150 nan 8.310 nan 0.000 0.484 227 K N 1.528 121.951 120.400 0.038 0.000 2.103 227 K HA 0.299 4.625 4.320 0.009 0.000 0.204 227 K C 1.820 178.486 176.600 0.111 0.000 1.052 227 K CA 1.050 57.370 56.287 0.055 0.000 0.945 227 K CB -0.622 31.883 32.500 0.008 0.000 0.722 227 K HN 0.517 nan 8.250 nan 0.000 0.443 228 I N -0.082 120.533 120.570 0.075 0.000 2.315 228 I HA -0.222 3.954 4.170 0.009 0.000 0.248 228 I C 2.105 178.258 176.117 0.060 0.000 1.117 228 I CA 1.070 62.407 61.300 0.060 0.000 1.404 228 I CB -0.311 37.725 38.000 0.060 0.000 1.071 228 I HN 0.111 nan 8.210 nan 0.000 0.419 229 A N 0.386 123.247 122.820 0.068 0.000 1.902 229 A HA -0.285 4.041 4.320 0.009 0.000 0.217 229 A C 2.297 179.932 177.584 0.085 0.000 1.181 229 A CA 1.518 53.593 52.037 0.062 0.000 0.623 229 A CB -1.024 18.007 19.000 0.051 0.000 0.818 229 A HN 0.531 nan 8.150 nan 0.000 0.443 230 Y N 0.095 120.388 120.300 -0.012 0.000 2.128 230 Y HA -0.194 4.361 4.550 0.010 0.000 0.284 230 Y C 1.990 177.879 175.900 -0.018 0.000 1.154 230 Y CA 1.986 60.078 58.100 -0.013 0.000 1.149 230 Y CB -0.391 38.056 38.460 -0.023 0.000 0.976 230 Y HN 0.241 nan 8.280 nan 0.000 0.505 231 L N 0.858 122.074 121.223 -0.012 0.000 2.083 231 L HA -0.127 4.218 4.340 0.009 0.000 0.209 231 L C 2.593 179.380 176.870 -0.138 0.000 1.083 231 L CA 1.776 56.535 54.840 -0.135 0.000 0.752 231 L CB -0.844 41.181 42.059 -0.056 0.000 0.899 231 L HN 0.212 nan 8.230 nan 0.000 0.433 232 R N -0.738 119.721 120.500 -0.069 0.000 2.081 232 R HA -0.125 4.220 4.340 0.009 0.000 0.235 232 R C 2.423 178.739 176.300 0.027 0.000 1.131 232 R CA 1.469 57.556 56.100 -0.022 0.000 0.960 232 R CB -0.113 30.207 30.300 0.033 0.000 0.856 232 R HN 0.382 nan 8.270 nan 0.000 0.436 233 R N 0.208 120.693 120.500 -0.025 0.000 2.096 233 R HA -0.112 4.234 4.340 0.009 0.000 0.235 233 R C 2.229 178.498 176.300 -0.051 0.000 1.127 233 R CA 1.433 57.519 56.100 -0.024 0.000 0.968 233 R CB -0.074 30.197 30.300 -0.049 0.000 0.861 233 R HN 0.225 nan 8.270 nan 0.000 0.440 234 K N -0.180 120.129 120.400 -0.152 0.000 2.062 234 K HA 0.001 4.327 4.320 0.009 0.000 0.205 234 K C 2.087 178.698 176.600 0.018 0.000 1.051 234 K CA 0.947 57.154 56.287 -0.133 0.000 0.941 234 K CB 0.026 32.354 32.500 -0.285 0.000 0.719 234 K HN 0.060 nan 8.250 nan 0.000 0.440 235 M N 0.576 120.216 119.600 0.066 0.000 2.254 235 M HA -0.077 4.409 4.480 0.009 0.000 0.265 235 M C 2.238 178.816 176.300 0.463 0.000 1.066 235 M CA 0.980 56.440 55.300 0.265 0.000 1.123 235 M CB -0.642 31.997 32.600 0.064 0.000 1.388 235 M HN -0.037 nan 8.290 nan 0.000 0.425 236 V N -0.053 120.084 119.914 0.373 0.000 3.141 236 V HA -0.086 4.039 4.120 0.009 0.000 0.265 236 V C 1.491 177.665 176.094 0.134 0.000 1.126 236 V CA 1.286 63.769 62.300 0.306 0.000 1.141 236 V CB -0.273 31.688 31.823 0.229 0.000 0.743 236 V HN 0.402 nan 8.190 nan 0.000 0.492 237 S N -0.847 114.914 115.700 0.101 0.000 2.540 237 S HA 0.249 4.725 4.470 0.009 0.000 0.218 237 S C 0.423 175.027 174.600 0.006 0.000 0.977 237 S CA -0.199 58.022 58.200 0.034 0.000 0.918 237 S CB 0.642 63.852 63.200 0.016 0.000 0.806 237 S HN 0.275 nan 8.310 nan 0.000 0.496 238 V N 3.762 123.679 119.914 0.005 0.000 2.637 238 V HA 0.295 4.420 4.120 0.009 0.000 0.296 238 V C 0.287 176.287 176.094 -0.156 0.000 1.046 238 V CA -0.111 62.136 62.300 -0.088 0.000 1.066 238 V CB 0.038 31.756 31.823 -0.176 0.000 0.968 238 V HN 0.551 nan 8.190 nan 0.000 0.483 239 N N 1.380 120.005 118.700 -0.125 0.000 6.721 239 N HA 0.225 4.970 4.740 0.009 0.000 0.418 239 N C -0.636 174.833 175.510 -0.068 0.000 1.016 239 N CA 0.912 53.896 53.050 -0.110 0.000 1.601 239 N CB -0.563 37.834 38.487 -0.151 0.000 0.783 239 N HN 1.288 nan 8.380 nan 0.000 0.375 240 M N 0.000 119.566 119.600 -0.057 0.000 2.572 240 M HA 0.000 4.486 4.480 0.009 0.000 0.227 240 M CA 0.000 nan 55.300 nan 0.000 0.988 240 M CB 0.000 nan 32.600 nan 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411