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 3fcu_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNLDPVQLTF YAGPNGSQFG FSLDFHKDSH GRVAIVVGAP RTLGPSQEET DATA SEQUENCE GGVFLcPWRA EGGQcPSLLF DLRDETRNVG SQTLQTFKAR QGLGASVVSW DATA SEQUENCE SDVIVAcAPW QHWNVLEKTE EAEKTPVGSc FLAQPESGRR AEYSPcRGNT DATA SEQUENCE LSRIYVENDF SWDKRYcEAG FSSVVTQAGE LVLGAPGGYY FLGLLAQAPV DATA SEQUENCE ADIFSSYRPG ILLWHVSSQS LSFDSSNPEY FDGYWGYSVA VGEFDGDLNT DATA SEQUENCE TEYVVGAPTW SWTLGAVEIL DSYYQRLHRL RGEQMASYFG HSVAVTDVNG DATA SEQUENCE DGRHDLLVGA PLYMESRADR KLAEVGRVYL FLQPRGPHAL GAPSLLLTGT DATA SEQUENCE QLYGRFGSAI APLGDLDRDG YNDIAVAAPY GGPSGRGQVL VFLGQSEGLR DATA SEQUENCE SRPSQVLDSP FPTGSAFGFS LRGAVDIDDN GYPDLIVGAY GANQVAVYRA DATA SEQUENCE QPVVKAS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.016 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 N N 0.082 118.791 118.700 0.015 0.000 2.571 2 N HA -0.029 4.711 4.740 0.000 0.000 0.189 2 N C 0.158 175.683 175.510 0.025 0.000 1.154 2 N CA 0.450 53.507 53.050 0.010 0.000 0.907 2 N CB 0.015 38.513 38.487 0.018 0.000 0.977 2 N HN 0.482 nan 8.380 nan 0.000 0.449 3 L N 1.391 122.643 121.223 0.049 0.000 2.259 3 L HA 0.162 4.502 4.340 0.000 0.000 0.288 3 L C -0.015 176.938 176.870 0.139 0.000 1.051 3 L CA -0.694 54.204 54.840 0.097 0.000 0.824 3 L CB 0.822 42.935 42.059 0.091 0.000 1.206 3 L HN -0.060 nan 8.230 nan 0.000 0.429 4 D N 6.618 127.092 120.400 0.123 0.000 2.363 4 D HA 0.043 4.683 4.640 0.000 0.000 0.263 4 D C -1.516 174.866 176.300 0.137 0.000 1.258 4 D CA -1.327 52.727 54.000 0.090 0.000 0.907 4 D CB 1.370 42.193 40.800 0.039 0.000 1.107 4 D HN 0.272 nan 8.370 nan 0.000 0.495 5 P HA 0.002 nan 4.420 nan 0.000 0.255 5 P C 0.998 178.329 177.300 0.052 0.000 1.248 5 P CA 0.070 63.275 63.100 0.174 0.000 0.807 5 P CB 0.724 32.513 31.700 0.148 0.000 1.150 6 V N -0.337 119.585 119.914 0.013 0.000 2.788 6 V HA 0.054 4.174 4.120 0.000 0.000 0.241 6 V C 1.606 177.673 176.094 -0.045 0.000 1.083 6 V CA 0.949 63.242 62.300 -0.011 0.000 1.103 6 V CB -0.819 31.002 31.823 -0.003 0.000 0.800 6 V HN 0.036 nan 8.190 nan 0.000 0.476 7 Q N 1.486 121.255 119.800 -0.051 0.000 3.170 7 Q HA 0.304 4.644 4.340 0.000 0.000 0.346 7 Q C -0.539 175.374 176.000 -0.145 0.000 1.333 7 Q CA 0.100 55.863 55.803 -0.067 0.000 0.958 7 Q CB 0.002 28.723 28.738 -0.027 0.000 1.600 7 Q HN 0.516 nan 8.270 nan 0.000 0.482 8 L N 0.883 121.949 121.223 -0.260 0.000 2.371 8 L HA 0.251 4.591 4.340 0.000 0.000 0.272 8 L C 0.478 176.994 176.870 -0.590 0.000 1.124 8 L CA -0.048 54.462 54.840 -0.550 0.000 0.816 8 L CB 0.853 42.407 42.059 -0.842 0.000 1.129 8 L HN 0.066 nan 8.230 nan 0.000 0.448 9 T N 2.816 117.058 114.554 -0.520 0.000 2.795 9 T HA 0.516 4.866 4.350 0.000 0.000 0.282 9 T C -0.539 173.845 174.700 -0.527 0.000 0.980 9 T CA -0.177 61.690 62.100 -0.389 0.000 1.012 9 T CB 0.489 69.327 68.868 -0.049 0.000 0.936 9 T HN 0.138 nan 8.240 nan 0.000 0.457 10 F N 2.284 122.167 119.950 -0.112 0.000 2.467 10 F HA 0.502 5.029 4.527 0.000 0.000 0.336 10 F C -0.336 175.376 175.800 -0.147 0.000 1.123 10 F CA -1.127 56.877 58.000 0.008 0.000 0.964 10 F CB 1.216 40.255 39.000 0.066 0.000 1.136 10 F HN 0.504 nan 8.300 nan 0.000 0.447 11 Y N 1.793 122.299 120.300 0.344 0.000 2.387 11 Y HA 0.736 5.286 4.550 0.000 0.000 0.330 11 Y C 0.107 176.059 175.900 0.087 0.000 1.133 11 Y CA -0.994 57.238 58.100 0.220 0.000 1.152 11 Y CB 1.813 40.471 38.460 0.330 0.000 1.215 11 Y HN 0.626 nan 8.280 nan 0.000 0.466 12 A N 1.129 123.854 122.820 -0.157 0.000 2.449 12 A HA 0.849 5.169 4.320 0.000 0.000 0.302 12 A C -0.330 176.534 177.584 -1.199 0.000 1.048 12 A CA -0.194 51.523 52.037 -0.535 0.000 0.708 12 A CB 1.129 19.982 19.000 -0.246 0.000 1.274 12 A HN 0.871 nan 8.150 nan 0.000 0.410 13 G N 0.319 108.252 108.800 -1.444 0.000 2.932 13 G HA2 0.737 4.697 3.960 0.000 0.000 0.283 13 G HA3 0.737 4.697 3.960 0.000 0.000 0.283 13 G C -3.039 171.598 174.900 -0.439 0.000 1.336 13 G CA -1.812 42.596 45.100 -1.154 0.000 1.056 13 G HN 0.516 nan 8.290 nan 0.000 0.522 14 P HA 0.083 nan 4.420 nan 0.000 0.269 14 P C -0.265 177.017 177.300 -0.029 0.000 1.215 14 P CA -0.451 62.606 63.100 -0.072 0.000 0.780 14 P CB 0.487 32.206 31.700 0.033 0.000 0.898 15 N N 1.445 120.133 118.700 -0.020 0.000 2.454 15 N HA 0.207 4.947 4.740 0.000 0.000 0.260 15 N C 1.307 176.834 175.510 0.028 0.000 1.218 15 N CA 1.715 54.764 53.050 -0.001 0.000 0.904 15 N CB -0.454 38.029 38.487 -0.007 0.000 1.065 15 N HN 0.682 nan 8.380 nan 0.000 0.462 16 G N 1.578 110.404 108.800 0.043 0.000 2.179 16 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 16 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 16 G C 0.828 175.773 174.900 0.076 0.000 0.977 16 G CA 0.853 45.987 45.100 0.056 0.000 0.641 16 G HN 0.886 nan 8.290 nan 0.000 0.533 17 S N -0.477 115.285 115.700 0.103 0.000 2.528 17 S HA 0.214 4.684 4.470 0.000 0.000 0.219 17 S C 1.219 175.917 174.600 0.164 0.000 0.985 17 S CA 1.166 59.451 58.200 0.142 0.000 0.914 17 S CB -0.158 63.160 63.200 0.197 0.000 0.776 17 S HN 1.096 nan 8.310 nan 0.000 0.526 18 Q N -0.135 119.778 119.800 0.189 0.000 2.475 18 Q HA -0.201 4.139 4.340 0.000 0.000 0.280 18 Q C -0.495 175.683 176.000 0.297 0.000 1.234 18 Q CA 0.476 56.435 55.803 0.260 0.000 0.873 18 Q CB -2.486 26.324 28.738 0.121 0.000 1.256 18 Q HN 0.734 nan 8.270 nan 0.000 0.475 19 F N 0.878 120.904 119.950 0.126 0.000 2.569 19 F HA 0.186 4.713 4.527 0.000 0.000 0.395 19 F C 1.461 177.341 175.800 0.134 0.000 1.028 19 F CA 2.122 60.182 58.000 0.100 0.000 1.158 19 F CB 0.294 39.273 39.000 -0.034 0.000 1.023 19 F HN 0.340 nan 8.300 nan 0.000 0.547 20 G N 4.891 113.559 108.800 -0.220 0.000 2.163 20 G HA2 -0.363 3.597 3.960 0.000 0.000 0.213 20 G HA3 -0.363 3.597 3.960 0.000 0.000 0.213 20 G C 0.636 175.618 174.900 0.137 0.000 0.991 20 G CA 0.100 45.148 45.100 -0.085 0.000 0.653 20 G HN 0.744 nan 8.290 nan 0.000 0.518 21 F N 2.474 122.455 119.950 0.053 0.000 2.171 21 F HA 0.230 4.757 4.527 0.000 0.000 0.300 21 F C 1.556 177.420 175.800 0.107 0.000 1.090 21 F CA 2.211 60.256 58.000 0.075 0.000 1.293 21 F CB 0.192 39.128 39.000 -0.107 0.000 1.013 21 F HN 0.562 nan 8.300 nan 0.000 0.486 22 S N -0.342 115.461 115.700 0.173 0.000 2.618 22 S HA 0.759 5.229 4.470 0.000 0.000 0.277 22 S C -1.251 173.320 174.600 -0.049 0.000 1.138 22 S CA -0.541 57.681 58.200 0.036 0.000 0.844 22 S CB 2.469 65.710 63.200 0.069 0.000 1.127 22 S HN 0.259 nan 8.310 nan 0.000 0.474 23 L N -1.506 119.664 121.223 -0.088 0.000 2.794 23 L HA 0.973 5.313 4.340 0.000 0.000 0.261 23 L C -1.557 175.219 176.870 -0.157 0.000 0.989 23 L CA -0.546 54.208 54.840 -0.142 0.000 0.900 23 L CB 0.933 42.879 42.059 -0.188 0.000 1.473 23 L HN 0.837 nan 8.230 nan 0.000 0.414 24 D N -0.526 119.759 120.400 -0.190 0.000 2.648 24 D HA 0.616 5.256 4.640 0.000 0.000 0.244 24 D C -1.572 174.602 176.300 -0.211 0.000 1.244 24 D CA -0.267 53.627 54.000 -0.177 0.000 0.772 24 D CB 1.549 42.342 40.800 -0.012 0.000 1.379 24 D HN 0.378 nan 8.370 nan 0.000 0.428 25 F N 1.175 121.154 119.950 0.047 0.000 2.418 25 F HA 0.399 4.926 4.527 0.000 0.000 0.341 25 F C 0.522 176.387 175.800 0.109 0.000 1.120 25 F CA 0.026 58.057 58.000 0.050 0.000 1.232 25 F CB 0.776 39.781 39.000 0.009 0.000 1.175 25 F HN 0.255 nan 8.300 nan 0.000 0.569 26 H N 1.674 120.850 119.070 0.176 0.000 2.840 26 H HA 0.398 4.954 4.556 0.000 0.000 0.340 26 H C -1.376 173.961 175.328 0.016 0.000 1.004 26 H CA -0.942 55.156 56.048 0.085 0.000 1.288 26 H CB 1.082 30.885 29.762 0.067 0.000 1.607 26 H HN 0.510 nan 8.280 nan 0.000 0.522 27 K N 4.628 124.712 120.400 -0.527 0.000 2.347 27 K HA 0.114 4.434 4.320 0.000 0.000 0.262 27 K C 0.098 176.244 176.600 -0.756 0.000 1.052 27 K CA -0.614 55.300 56.287 -0.621 0.000 0.946 27 K CB 0.946 32.972 32.500 -0.790 0.000 1.220 27 K HN 0.778 nan 8.250 nan 0.000 0.450 28 D N 1.679 121.776 120.400 -0.505 0.000 2.240 28 D HA -0.220 4.420 4.640 0.000 0.000 0.204 28 D C 0.194 176.429 176.300 -0.109 0.000 1.018 28 D CA 1.434 55.281 54.000 -0.254 0.000 0.887 28 D CB -0.159 40.618 40.800 -0.037 0.000 1.087 28 D HN 0.339 nan 8.370 nan 0.000 0.464 29 S N -2.693 112.980 115.700 -0.045 0.000 2.828 29 S HA 0.319 4.789 4.470 0.000 0.000 0.149 29 S C -1.170 173.461 174.600 0.052 0.000 0.924 29 S CA -0.875 57.361 58.200 0.061 0.000 1.044 29 S CB -0.852 62.362 63.200 0.024 0.000 1.595 29 S HN 0.635 nan 8.310 nan 0.000 0.454 30 H N 0.298 119.321 119.070 -0.078 0.000 2.643 30 H HA 0.554 5.110 4.556 0.000 0.000 0.229 30 H C 0.556 175.832 175.328 -0.087 0.000 1.410 30 H CA 0.550 56.533 56.048 -0.108 0.000 1.458 30 H CB 0.353 30.038 29.762 -0.129 0.000 1.792 30 H HN 0.636 nan 8.280 nan 0.000 0.563 31 G N 1.409 110.101 108.800 -0.179 0.000 2.803 31 G HA2 0.024 3.984 3.960 0.000 0.000 0.212 31 G HA3 0.024 3.984 3.960 0.000 0.000 0.212 31 G C 0.054 174.877 174.900 -0.127 0.000 1.407 31 G CA -0.487 44.539 45.100 -0.123 0.000 0.624 31 G HN 0.353 nan 8.290 nan 0.000 1.024 32 R N 0.850 121.297 120.500 -0.088 0.000 2.594 32 R HA 0.504 4.844 4.340 0.000 0.000 0.272 32 R C -0.891 175.374 176.300 -0.057 0.000 1.074 32 R CA -0.028 56.051 56.100 -0.034 0.000 1.105 32 R CB 1.059 31.370 30.300 0.018 0.000 1.008 32 R HN 0.037 nan 8.270 nan 0.000 0.472 33 V N 2.893 122.808 119.914 0.002 0.000 2.547 33 V HA 0.689 4.809 4.120 0.000 0.000 0.299 33 V C -0.162 176.017 176.094 0.141 0.000 1.040 33 V CA -0.436 61.876 62.300 0.021 0.000 0.913 33 V CB 1.511 33.320 31.823 -0.024 0.000 0.992 33 V HN 0.980 nan 8.190 nan 0.000 0.449 34 A N 4.681 127.607 122.820 0.176 0.000 2.527 34 A HA 0.903 5.223 4.320 0.000 0.000 0.293 34 A C -1.110 176.588 177.584 0.191 0.000 1.117 34 A CA -0.681 51.479 52.037 0.206 0.000 0.723 34 A CB 1.472 20.595 19.000 0.205 0.000 1.313 34 A HN 0.695 nan 8.150 nan 0.000 0.411 35 I N 1.310 121.926 120.570 0.076 0.000 2.330 35 I HA 0.351 4.521 4.170 0.000 0.000 0.289 35 I C -0.190 175.898 176.117 -0.049 0.000 1.001 35 I CA -0.828 60.446 61.300 -0.045 0.000 1.193 35 I CB 1.533 39.431 38.000 -0.171 0.000 1.345 35 I HN 0.376 nan 8.210 nan 0.000 0.461 36 V N 8.509 128.400 119.914 -0.039 0.000 2.530 36 V HA 0.395 4.515 4.120 0.000 0.000 0.282 36 V C -0.244 175.799 176.094 -0.085 0.000 1.048 36 V CA 0.060 62.336 62.300 -0.040 0.000 0.997 36 V CB 1.550 33.352 31.823 -0.036 0.000 0.987 36 V HN 0.477 nan 8.190 nan 0.000 0.477 37 V N 6.222 126.097 119.914 -0.065 0.000 2.577 37 V HA 0.646 4.766 4.120 0.000 0.000 0.303 37 V C 0.560 176.607 176.094 -0.077 0.000 1.042 37 V CA -0.177 62.006 62.300 -0.195 0.000 0.872 37 V CB 1.670 33.166 31.823 -0.544 0.000 0.998 37 V HN 1.020 nan 8.190 nan 0.000 0.423 38 G N 2.785 111.540 108.800 -0.075 0.000 2.338 38 G HA2 0.604 4.564 3.960 0.000 0.000 0.298 38 G HA3 0.604 4.564 3.960 0.000 0.000 0.298 38 G C -0.159 174.776 174.900 0.059 0.000 1.140 38 G CA -0.025 45.085 45.100 0.017 0.000 0.860 38 G HN 1.188 nan 8.290 nan 0.000 0.470 39 A N 4.598 127.508 122.820 0.150 0.000 2.893 39 A HA 0.659 4.979 4.320 0.000 0.000 0.333 39 A C -1.696 175.949 177.584 0.101 0.000 1.152 39 A CA -1.255 50.909 52.037 0.211 0.000 0.782 39 A CB 1.589 20.882 19.000 0.488 0.000 1.108 39 A HN 0.449 nan 8.150 nan 0.000 0.469 40 P HA 0.007 nan 4.420 nan 0.000 0.242 40 P C 0.480 177.759 177.300 -0.034 0.000 1.197 40 P CA 0.590 63.638 63.100 -0.086 0.000 0.765 40 P CB 0.160 31.696 31.700 -0.273 0.000 0.936 41 R N -1.126 119.376 120.500 0.003 0.000 2.600 41 R HA 0.194 4.534 4.340 0.000 0.000 0.392 41 R C 0.059 176.395 176.300 0.060 0.000 1.032 41 R CA -0.070 56.041 56.100 0.019 0.000 1.139 41 R CB 0.299 30.595 30.300 -0.006 0.000 1.400 41 R HN 0.031 nan 8.270 nan 0.000 0.566 42 T N 2.235 116.848 114.554 0.098 0.000 2.946 42 T HA 0.093 4.443 4.350 0.000 0.000 0.311 42 T C 0.660 175.405 174.700 0.075 0.000 1.063 42 T CA 0.346 62.522 62.100 0.126 0.000 1.139 42 T CB 0.834 69.810 68.868 0.180 0.000 0.994 42 T HN 0.077 nan 8.240 nan 0.000 0.547 43 L N 2.022 123.289 121.223 0.072 0.000 2.418 43 L HA 0.532 4.872 4.340 0.000 0.000 0.265 43 L C 1.257 178.152 176.870 0.040 0.000 1.143 43 L CA -0.601 54.268 54.840 0.049 0.000 0.809 43 L CB 0.422 42.507 42.059 0.044 0.000 1.124 43 L HN 0.742 nan 8.230 nan 0.000 0.456 44 G N 1.040 109.858 108.800 0.029 0.000 2.488 44 G HA2 0.477 4.437 3.960 0.000 0.000 0.318 44 G HA3 0.477 4.437 3.960 0.000 0.000 0.318 44 G C -2.582 172.331 174.900 0.021 0.000 1.188 44 G CA -1.378 43.734 45.100 0.020 0.000 0.944 44 G HN 0.385 nan 8.290 nan 0.000 0.495 45 P HA 0.134 nan 4.420 nan 0.000 0.258 45 P C 0.253 177.564 177.300 0.017 0.000 1.563 45 P CA 0.833 63.943 63.100 0.016 0.000 1.241 45 P CB 0.705 32.412 31.700 0.012 0.000 1.811 46 S N 2.015 117.726 115.700 0.019 0.000 3.395 46 S HA -0.083 4.387 4.470 0.000 0.000 0.110 46 S C 0.139 174.752 174.600 0.021 0.000 0.765 46 S CA 0.101 58.313 58.200 0.020 0.000 1.525 46 S CB -1.032 62.182 63.200 0.023 0.000 0.923 46 S HN 0.133 nan 8.310 nan 0.000 0.657 47 Q N 0.846 120.659 119.800 0.022 0.000 2.504 47 Q HA -0.112 4.228 4.340 0.000 0.000 0.274 47 Q C -0.462 175.551 176.000 0.022 0.000 1.103 47 Q CA 1.785 57.601 55.803 0.022 0.000 0.962 47 Q CB -1.971 26.778 28.738 0.018 0.000 1.322 47 Q HN 0.893 nan 8.270 nan 0.000 0.500 48 E N 0.116 120.331 120.200 0.025 0.000 2.212 48 E HA 0.348 4.698 4.350 0.000 0.000 0.268 48 E C -0.812 175.806 176.600 0.031 0.000 0.902 48 E CA -0.657 55.760 56.400 0.027 0.000 0.779 48 E CB 0.992 30.712 29.700 0.033 0.000 1.172 48 E HN 0.173 nan 8.360 nan 0.000 0.409 49 E N 2.486 122.703 120.200 0.029 0.000 2.159 49 E HA 0.013 4.363 4.350 0.000 0.000 0.272 49 E C 0.333 176.959 176.600 0.043 0.000 1.138 49 E CA 0.256 56.674 56.400 0.031 0.000 0.915 49 E CB 0.658 30.369 29.700 0.019 0.000 1.028 49 E HN 0.611 nan 8.360 nan 0.000 0.423 50 T N 0.133 114.709 114.554 0.037 0.000 2.990 50 T HA 0.330 4.680 4.350 0.000 0.000 0.249 50 T C 0.971 175.677 174.700 0.010 0.000 1.039 50 T CA 0.163 62.283 62.100 0.033 0.000 1.036 50 T CB 0.498 69.374 68.868 0.014 0.000 0.994 50 T HN 0.622 nan 8.240 nan 0.000 0.489 51 G N -0.457 108.349 108.800 0.011 0.000 2.712 51 G HA2 0.417 4.377 3.960 0.000 0.000 0.683 51 G HA3 0.417 4.377 3.960 0.000 0.000 0.683 51 G C -0.203 174.684 174.900 -0.023 0.000 1.320 51 G CA -0.506 44.594 45.100 -0.001 0.000 0.847 51 G HN 1.455 nan 8.290 nan 0.000 0.553 52 G N -2.180 106.612 108.800 -0.014 0.000 2.576 52 G HA2 0.794 4.754 3.960 0.000 0.000 0.290 52 G HA3 0.794 4.754 3.960 0.000 0.000 0.290 52 G C -1.393 173.475 174.900 -0.053 0.000 1.442 52 G CA 0.381 45.442 45.100 -0.066 0.000 0.792 52 G HN 1.720 nan 8.290 nan 0.000 0.491 53 V N 0.005 119.845 119.914 -0.125 0.000 2.735 53 V HA 0.720 4.840 4.120 0.000 0.000 0.310 53 V C -1.126 174.804 176.094 -0.274 0.000 1.061 53 V CA -0.670 61.605 62.300 -0.042 0.000 0.913 53 V CB 1.596 33.507 31.823 0.146 0.000 1.005 53 V HN 0.592 nan 8.190 nan 0.000 0.428 54 F N 3.717 123.721 119.950 0.090 0.000 2.508 54 F HA 0.674 5.201 4.527 0.000 0.000 0.325 54 F C -0.323 175.506 175.800 0.048 0.000 1.090 54 F CA -0.767 57.304 58.000 0.119 0.000 0.945 54 F CB 1.956 41.139 39.000 0.305 0.000 1.156 54 F HN 0.278 nan 8.300 nan 0.000 0.463 55 L N 4.257 125.597 121.223 0.194 0.000 2.337 55 L HA 0.505 4.845 4.340 0.000 0.000 0.269 55 L C -1.079 175.860 176.870 0.115 0.000 1.018 55 L CA -0.560 54.336 54.840 0.093 0.000 0.876 55 L CB 0.148 42.218 42.059 0.019 0.000 1.236 55 L HN 0.651 nan 8.230 nan 0.000 0.436 56 c N 6.932 125.568 118.600 0.061 0.000 2.325 56 c HA 0.510 5.080 4.570 0.000 0.000 0.347 56 c C -1.879 172.237 174.090 0.044 0.000 1.263 56 c CA -1.017 55.308 56.329 -0.008 0.000 1.806 56 c CB 0.213 42.488 42.510 -0.390 0.000 2.405 56 c HN 0.615 nan 8.230 nan 0.000 0.537 57 P HA 0.028 nan 4.420 nan 0.000 0.276 57 P C -0.420 177.077 177.300 0.329 0.000 1.252 57 P CA -0.510 62.712 63.100 0.203 0.000 0.802 57 P CB 0.686 32.483 31.700 0.163 0.000 1.035 58 W N 3.957 125.352 121.300 0.157 0.000 2.446 58 W HA 0.191 4.851 4.660 0.000 0.000 0.316 58 W C -0.832 175.803 176.519 0.193 0.000 1.376 58 W CA -0.324 57.147 57.345 0.210 0.000 1.300 58 W CB 0.363 29.911 29.460 0.148 0.000 1.351 58 W HN 0.346 nan 8.180 nan 0.000 0.530 59 R N 4.752 124.900 120.500 -0.587 0.000 2.533 59 R HA 0.294 4.634 4.340 0.000 0.000 0.288 59 R C 0.769 176.372 176.300 -1.161 0.000 1.039 59 R CA -0.214 55.406 56.100 -0.801 0.000 0.909 59 R CB 1.823 31.943 30.300 -0.300 0.000 1.195 59 R HN 0.601 nan 8.270 nan 0.000 0.438 60 A N 2.748 124.911 122.820 -1.095 0.000 1.948 60 A HA -0.247 4.073 4.320 0.000 0.000 0.220 60 A C 1.840 179.169 177.584 -0.426 0.000 1.177 60 A CA 1.934 53.556 52.037 -0.691 0.000 0.636 60 A CB -0.271 18.540 19.000 -0.315 0.000 0.815 60 A HN 0.855 nan 8.150 nan 0.000 0.449 61 E N -0.427 119.555 120.200 -0.363 0.000 2.152 61 E HA 0.232 4.582 4.350 0.000 0.000 0.192 61 E C 1.303 177.715 176.600 -0.313 0.000 0.983 61 E CA 0.980 57.228 56.400 -0.254 0.000 0.818 61 E CB -1.057 28.536 29.700 -0.179 0.000 0.758 61 E HN 1.097 nan 8.360 nan 0.000 0.467 62 G N 0.699 109.220 108.800 -0.465 0.000 2.598 62 G HA2 0.023 3.983 3.960 0.000 0.000 0.244 62 G HA3 0.023 3.983 3.960 0.000 0.000 0.244 62 G C 0.512 175.203 174.900 -0.347 0.000 1.302 62 G CA 0.614 45.267 45.100 -0.745 0.000 0.903 62 G HN 1.214 nan 8.290 nan 0.000 0.575 63 G N -2.731 105.909 108.800 -0.266 0.000 2.250 63 G HA2 0.451 4.412 3.960 0.000 0.000 0.196 63 G HA3 0.451 4.412 3.960 0.000 0.000 0.196 63 G C -0.458 174.450 174.900 0.014 0.000 1.308 63 G CA 0.507 45.562 45.100 -0.074 0.000 1.207 63 G HN 1.394 nan 8.290 nan 0.000 0.505 64 Q N -0.398 119.398 119.800 -0.007 0.000 2.354 64 Q HA 0.578 4.918 4.340 0.000 0.000 0.244 64 Q C -0.104 175.946 176.000 0.083 0.000 0.969 64 Q CA 0.094 55.878 55.803 -0.032 0.000 0.885 64 Q CB 1.347 30.061 28.738 -0.040 0.000 1.241 64 Q HN 0.742 nan 8.270 nan 0.000 0.461 65 c N 1.586 120.237 118.600 0.084 0.000 2.779 65 c HA 0.609 5.179 4.570 0.000 0.000 0.314 65 c C -2.173 172.103 174.090 0.310 0.000 1.231 65 c CA -1.377 55.084 56.329 0.221 0.000 1.652 65 c CB 1.436 44.123 42.510 0.295 0.000 2.198 65 c HN 0.680 nan 8.230 nan 0.000 0.483 66 P HA 0.227 nan 4.420 nan 0.000 0.275 66 P C -0.556 176.878 177.300 0.224 0.000 1.228 66 P CA 0.080 63.303 63.100 0.205 0.000 0.786 66 P CB 0.517 32.281 31.700 0.107 0.000 0.927 67 S N 1.465 117.199 115.700 0.056 0.000 2.545 67 S HA 0.278 4.748 4.470 0.000 0.000 0.275 67 S C -0.257 174.204 174.600 -0.232 0.000 1.299 67 S CA -0.569 57.463 58.200 -0.280 0.000 1.048 67 S CB -0.282 62.728 63.200 -0.318 0.000 0.938 67 S HN 0.329 nan 8.310 nan 0.000 0.496 68 L N 7.071 128.117 121.223 -0.294 0.000 2.342 68 L HA 0.406 4.746 4.340 0.000 0.000 0.285 68 L C -0.572 175.997 176.870 -0.501 0.000 1.095 68 L CA 0.150 54.792 54.840 -0.329 0.000 0.843 68 L CB -0.080 41.829 42.059 -0.250 0.000 1.201 68 L HN 0.624 nan 8.230 nan 0.000 0.445 69 L N 5.486 126.429 121.223 -0.467 0.000 2.453 69 L HA 0.201 4.541 4.340 0.000 0.000 0.272 69 L C -0.519 175.961 176.870 -0.651 0.000 1.182 69 L CA 0.498 55.101 54.840 -0.394 0.000 0.858 69 L CB 0.043 41.957 42.059 -0.241 0.000 1.120 69 L HN 0.442 nan 8.230 nan 0.000 0.474 70 F N 0.197 120.044 119.950 -0.171 0.000 2.629 70 F HA 0.270 4.797 4.527 0.000 0.000 0.316 70 F C 0.242 175.931 175.800 -0.184 0.000 1.081 70 F CA -1.073 56.799 58.000 -0.214 0.000 0.954 70 F CB 1.161 39.907 39.000 -0.423 0.000 1.337 70 F HN 0.337 nan 8.300 nan 0.000 0.474 71 D N 1.780 122.233 120.400 0.088 0.000 2.401 71 D HA 0.190 4.830 4.640 0.000 0.000 0.254 71 D C 0.347 176.644 176.300 -0.006 0.000 1.192 71 D CA 0.611 54.649 54.000 0.064 0.000 0.885 71 D CB 0.766 41.660 40.800 0.158 0.000 1.147 71 D HN 0.500 nan 8.370 nan 0.000 0.478 72 L N 3.104 124.329 121.223 0.003 0.000 2.766 72 L HA 0.227 4.567 4.340 0.000 0.000 0.242 72 L C 0.783 177.672 176.870 0.032 0.000 1.136 72 L CA -0.254 54.582 54.840 -0.007 0.000 0.933 72 L CB 0.240 42.289 42.059 -0.015 0.000 1.241 72 L HN 0.030 nan 8.230 nan 0.000 0.522 73 R N 0.371 120.898 120.500 0.044 0.000 2.459 73 R HA 0.242 4.582 4.340 0.000 0.000 0.281 73 R C -0.505 175.825 176.300 0.050 0.000 1.050 73 R CA -0.566 55.560 56.100 0.043 0.000 1.055 73 R CB 0.460 30.781 30.300 0.035 0.000 1.045 73 R HN -0.134 nan 8.270 nan 0.000 0.495 74 D N 1.679 122.094 120.400 0.026 0.000 2.382 74 D HA 0.057 4.697 4.640 0.000 0.000 0.240 74 D C -0.300 175.980 176.300 -0.033 0.000 1.146 74 D CA 0.313 54.300 54.000 -0.022 0.000 0.897 74 D CB 0.670 41.419 40.800 -0.085 0.000 1.197 74 D HN 0.359 nan 8.370 nan 0.000 0.432 75 E N -0.040 120.127 120.200 -0.055 0.000 2.212 75 E HA 0.542 4.892 4.350 0.000 0.000 0.268 75 E C -0.782 175.764 176.600 -0.090 0.000 0.902 75 E CA -0.736 55.650 56.400 -0.024 0.000 0.779 75 E CB 1.858 31.592 29.700 0.058 0.000 1.172 75 E HN 0.176 nan 8.360 nan 0.000 0.409 76 T N 2.107 116.624 114.554 -0.061 0.000 2.916 76 T HA 0.642 4.992 4.350 0.000 0.000 0.298 76 T C -1.067 173.615 174.700 -0.029 0.000 1.031 76 T CA -0.787 61.267 62.100 -0.076 0.000 0.993 76 T CB 1.366 70.184 68.868 -0.082 0.000 1.045 76 T HN 0.243 nan 8.240 nan 0.000 0.454 77 R N 2.350 122.836 120.500 -0.023 0.000 2.522 77 R HA 0.368 4.708 4.340 0.000 0.000 0.273 77 R C -1.643 174.659 176.300 0.004 0.000 1.133 77 R CA -0.503 55.600 56.100 0.005 0.000 0.969 77 R CB 0.765 31.088 30.300 0.038 0.000 1.235 77 R HN 0.508 nan 8.270 nan 0.000 0.433 78 N N 2.955 121.658 118.700 0.004 0.000 2.426 78 N HA 0.302 5.042 4.740 0.000 0.000 0.257 78 N C -1.099 174.421 175.510 0.017 0.000 1.002 78 N CA -0.231 52.822 53.050 0.005 0.000 0.942 78 N CB 1.995 40.482 38.487 0.000 0.000 1.112 78 N HN 0.198 nan 8.380 nan 0.000 0.499 79 V N 1.660 121.590 119.914 0.026 0.000 2.350 79 V HA 0.538 4.658 4.120 0.000 0.000 0.285 79 V C 1.045 177.155 176.094 0.028 0.000 1.014 79 V CA -0.348 61.972 62.300 0.033 0.000 0.831 79 V CB 0.645 32.502 31.823 0.057 0.000 1.000 79 V HN 0.957 nan 8.190 nan 0.000 0.433 80 G N 5.207 114.019 108.800 0.020 0.000 2.583 80 G HA2 -0.314 3.646 3.960 0.000 0.000 0.292 80 G HA3 -0.314 3.646 3.960 0.000 0.000 0.292 80 G C 1.000 175.907 174.900 0.012 0.000 1.203 80 G CA 0.651 45.760 45.100 0.015 0.000 0.987 80 G HN 1.532 nan 8.290 nan 0.000 0.554 81 S N 0.213 115.920 115.700 0.011 0.000 2.631 81 S HA 0.360 4.830 4.470 0.000 0.000 0.217 81 S C 0.764 175.368 174.600 0.007 0.000 0.958 81 S CA 1.166 59.371 58.200 0.007 0.000 0.920 81 S CB 0.203 63.407 63.200 0.006 0.000 0.776 81 S HN 0.715 nan 8.310 nan 0.000 0.517 82 Q N 0.911 120.717 119.800 0.010 0.000 2.257 82 Q HA 0.473 4.813 4.340 0.000 0.000 0.262 82 Q C -1.108 174.889 176.000 -0.006 0.000 0.997 82 Q CA -0.443 55.363 55.803 0.005 0.000 0.873 82 Q CB 1.891 30.641 28.738 0.020 0.000 1.312 82 Q HN 0.157 nan 8.270 nan 0.000 0.450 83 T N 2.514 117.051 114.554 -0.028 0.000 2.772 83 T HA 0.434 4.784 4.350 0.000 0.000 0.288 83 T C -0.328 174.303 174.700 -0.114 0.000 0.994 83 T CA -0.537 61.533 62.100 -0.050 0.000 0.951 83 T CB 0.262 69.103 68.868 -0.045 0.000 0.933 83 T HN 0.279 nan 8.240 nan 0.000 0.447 84 L N 3.804 124.957 121.223 -0.117 0.000 2.292 84 L HA 0.524 4.864 4.340 0.000 0.000 0.284 84 L C 0.292 176.978 176.870 -0.306 0.000 1.065 84 L CA -0.677 54.005 54.840 -0.263 0.000 0.806 84 L CB 0.909 42.969 42.059 0.002 0.000 1.175 84 L HN 0.494 nan 8.230 nan 0.000 0.431 85 Q N 1.836 121.294 119.800 -0.570 0.000 2.347 85 Q HA 0.482 4.822 4.340 0.000 0.000 0.271 85 Q C -0.774 174.997 176.000 -0.382 0.000 1.064 85 Q CA -0.754 54.778 55.803 -0.452 0.000 0.800 85 Q CB 3.022 31.513 28.738 -0.411 0.000 1.304 85 Q HN 0.710 nan 8.270 nan 0.000 0.438 86 T N -1.258 113.118 114.554 -0.297 0.000 2.856 86 T HA 0.759 5.109 4.350 0.000 0.000 0.283 86 T C -0.784 173.696 174.700 -0.367 0.000 1.008 86 T CA -0.550 61.529 62.100 -0.034 0.000 0.997 86 T CB 0.602 69.582 68.868 0.186 0.000 0.992 86 T HN 0.335 nan 8.240 nan 0.000 0.454 87 F N 1.444 121.513 119.950 0.198 0.000 2.496 87 F HA 0.487 5.014 4.527 0.000 0.000 0.341 87 F C 1.142 177.052 175.800 0.183 0.000 1.134 87 F CA -0.980 57.114 58.000 0.157 0.000 0.968 87 F CB 2.216 41.294 39.000 0.130 0.000 1.205 87 F HN 0.571 nan 8.300 nan 0.000 0.436 88 K N 1.835 122.397 120.400 0.270 0.000 2.374 88 K HA 0.349 4.669 4.320 0.000 0.000 0.196 88 K C 0.610 177.321 176.600 0.186 0.000 1.023 88 K CA -0.163 56.254 56.287 0.217 0.000 1.103 88 K CB 0.597 33.189 32.500 0.152 0.000 0.848 88 K HN 0.601 nan 8.250 nan 0.000 0.528 89 A N 2.180 125.115 122.820 0.191 0.000 2.522 89 A HA 0.041 4.361 4.320 0.000 0.000 0.256 89 A C 0.299 177.966 177.584 0.139 0.000 1.086 89 A CA 0.114 52.230 52.037 0.131 0.000 0.763 89 A CB -0.022 19.038 19.000 0.099 0.000 1.024 89 A HN 0.418 nan 8.150 nan 0.000 0.502 90 R N 0.725 121.290 120.500 0.108 0.000 3.875 90 R HA -0.247 4.093 4.340 0.000 0.000 0.321 90 R C 1.088 177.526 176.300 0.230 0.000 1.196 90 R CA 1.467 57.632 56.100 0.109 0.000 0.868 90 R CB -2.361 27.969 30.300 0.050 0.000 1.333 90 R HN 1.108 nan 8.270 nan 0.000 0.522 91 Q N 0.065 120.007 119.800 0.236 0.000 2.297 91 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 91 Q C 1.091 177.255 176.000 0.273 0.000 0.962 91 Q CA 1.240 57.212 55.803 0.282 0.000 0.879 91 Q CB 0.194 29.054 28.738 0.202 0.000 0.947 91 Q HN 0.439 nan 8.270 nan 0.000 0.462 92 G N 1.701 110.644 108.800 0.239 0.000 2.256 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.272 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.272 92 G C -0.374 174.476 174.900 -0.084 0.000 1.076 92 G CA 0.097 45.297 45.100 0.167 0.000 0.882 92 G HN 0.413 nan 8.290 nan 0.000 0.497 93 L N 0.168 121.349 121.223 -0.072 0.000 2.534 93 L HA 0.508 4.848 4.340 0.000 0.000 0.271 93 L C 1.460 178.245 176.870 -0.141 0.000 1.178 93 L CA 1.835 56.585 54.840 -0.149 0.000 0.907 93 L CB 0.411 42.331 42.059 -0.233 0.000 1.164 93 L HN 1.639 nan 8.230 nan 0.000 0.482 94 G N 2.946 111.653 108.800 -0.156 0.000 2.163 94 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 94 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 94 G C 0.851 175.696 174.900 -0.092 0.000 0.991 94 G CA 0.253 45.296 45.100 -0.096 0.000 0.653 94 G HN 1.231 nan 8.290 nan 0.000 0.518 95 A N -0.358 122.336 122.820 -0.210 0.000 2.019 95 A HA 0.501 4.821 4.320 0.000 0.000 0.219 95 A C 1.595 179.159 177.584 -0.034 0.000 1.164 95 A CA 2.342 54.226 52.037 -0.255 0.000 0.644 95 A CB -0.186 18.444 19.000 -0.616 0.000 0.805 95 A HN 2.183 nan 8.150 nan 0.000 0.449 96 S N -1.325 114.307 115.700 -0.114 0.000 2.546 96 S HA 0.583 5.053 4.470 0.000 0.000 0.272 96 S C -0.899 173.658 174.600 -0.073 0.000 1.140 96 S CA -0.068 58.083 58.200 -0.081 0.000 0.920 96 S CB 1.448 64.563 63.200 -0.142 0.000 1.083 96 S HN 1.341 nan 8.310 nan 0.000 0.476 97 V N 0.132 120.019 119.914 -0.045 0.000 2.789 97 V HA 1.014 5.134 4.120 0.000 0.000 0.311 97 V C -0.742 175.345 176.094 -0.011 0.000 1.073 97 V CA -0.736 61.546 62.300 -0.029 0.000 0.921 97 V CB 1.146 32.957 31.823 -0.021 0.000 1.009 97 V HN 1.392 nan 8.190 nan 0.000 0.426 98 V N 2.552 122.479 119.914 0.022 0.000 2.891 98 V HA 0.784 4.904 4.120 0.000 0.000 0.304 98 V C -0.604 175.569 176.094 0.131 0.000 1.171 98 V CA 0.412 62.749 62.300 0.062 0.000 0.943 98 V CB 2.377 34.227 31.823 0.044 0.000 1.037 98 V HN 1.477 nan 8.190 nan 0.000 0.427 99 S N 5.965 121.778 115.700 0.187 0.000 2.472 99 S HA 0.774 5.244 4.470 0.000 0.000 0.303 99 S C -1.538 173.274 174.600 0.353 0.000 1.099 99 S CA -0.429 57.946 58.200 0.291 0.000 1.077 99 S CB 1.153 64.573 63.200 0.366 0.000 1.031 99 S HN 1.022 nan 8.310 nan 0.000 0.487 100 W N 4.795 126.198 121.300 0.172 0.000 2.900 100 W HA 0.532 5.192 4.660 0.000 0.000 0.336 100 W C 0.269 176.874 176.519 0.144 0.000 1.064 100 W CA 0.396 57.820 57.345 0.132 0.000 1.237 100 W CB 1.123 30.637 29.460 0.090 0.000 1.391 100 W HN 0.967 nan 8.180 nan 0.000 0.468 101 S N 2.854 118.110 115.700 -0.740 0.000 4.054 101 S HA -0.374 4.096 4.470 0.000 0.000 0.618 101 S C 0.758 175.239 174.600 -0.199 0.000 2.026 101 S CA 2.177 59.940 58.200 -0.729 0.000 4.205 101 S CB -1.242 61.059 63.200 -1.498 0.000 0.233 101 S HN 0.985 nan 8.310 nan 0.000 0.612 102 D N 1.793 122.102 120.400 -0.151 0.000 2.395 102 D HA 0.397 5.037 4.640 0.000 0.000 0.226 102 D C 0.157 176.583 176.300 0.211 0.000 1.146 102 D CA 0.132 54.161 54.000 0.048 0.000 0.830 102 D CB -0.222 40.576 40.800 -0.004 0.000 0.958 102 D HN 0.411 nan 8.370 nan 0.000 0.501 103 V N 0.792 120.871 119.914 0.275 0.000 2.604 103 V HA 0.408 4.528 4.120 0.000 0.000 0.305 103 V C 0.088 176.391 176.094 0.349 0.000 1.043 103 V CA -0.899 61.611 62.300 0.349 0.000 0.888 103 V CB 2.207 34.312 31.823 0.471 0.000 0.995 103 V HN 0.042 nan 8.190 nan 0.000 0.429 104 I N 4.104 124.821 120.570 0.245 0.000 2.377 104 I HA 0.504 4.674 4.170 0.000 0.000 0.293 104 I C -0.696 175.540 176.117 0.198 0.000 0.987 104 I CA -0.761 60.636 61.300 0.162 0.000 1.185 104 I CB 2.034 40.041 38.000 0.011 0.000 1.341 104 I HN 0.283 nan 8.210 nan 0.000 0.455 105 V N 5.603 125.603 119.914 0.143 0.000 2.417 105 V HA 0.758 4.878 4.120 0.000 0.000 0.291 105 V C 0.010 176.113 176.094 0.015 0.000 1.024 105 V CA -0.478 61.868 62.300 0.077 0.000 0.861 105 V CB 1.402 33.253 31.823 0.047 0.000 0.985 105 V HN 0.821 nan 8.190 nan 0.000 0.436 106 A N 3.987 126.777 122.820 -0.050 0.000 2.374 106 A HA 0.794 5.114 4.320 0.000 0.000 0.305 106 A C -0.725 176.782 177.584 -0.127 0.000 1.053 106 A CA -0.384 51.579 52.037 -0.122 0.000 0.726 106 A CB 1.417 20.293 19.000 -0.207 0.000 1.229 106 A HN 0.818 nan 8.150 nan 0.000 0.431 107 c N 1.302 119.823 118.600 -0.132 0.000 2.493 107 c HA 0.855 5.425 4.570 0.000 0.000 0.326 107 c C 0.724 174.711 174.090 -0.172 0.000 1.200 107 c CA -0.308 55.937 56.329 -0.139 0.000 1.739 107 c CB 1.287 43.682 42.510 -0.193 0.000 2.300 107 c HN 1.087 nan 8.230 nan 0.000 0.500 108 A N 3.210 125.955 122.820 -0.125 0.000 2.508 108 A HA 0.593 4.913 4.320 0.000 0.000 0.336 108 A C -1.957 175.438 177.584 -0.314 0.000 1.360 108 A CA -1.011 50.925 52.037 -0.167 0.000 0.841 108 A CB 0.180 19.213 19.000 0.056 0.000 1.136 108 A HN 0.662 nan 8.150 nan 0.000 0.489 109 P HA -0.096 nan 4.420 nan 0.000 0.220 109 P C 0.451 177.378 177.300 -0.620 0.000 1.148 109 P CA 1.135 63.769 63.100 -0.775 0.000 0.803 109 P CB 0.172 31.077 31.700 -1.325 0.000 0.782 110 W N -0.689 120.585 121.300 -0.042 0.000 2.966 110 W HA 0.345 5.005 4.660 0.000 0.000 0.406 110 W C 0.337 176.858 176.519 0.003 0.000 1.027 110 W CA -0.494 56.825 57.345 -0.043 0.000 1.930 110 W CB -1.039 28.433 29.460 0.020 0.000 1.144 110 W HN 0.062 nan 8.180 nan 0.000 0.626 111 Q N 1.433 121.312 119.800 0.131 0.000 2.274 111 Q HA -0.009 4.331 4.340 0.000 0.000 0.280 111 Q C -0.575 175.522 176.000 0.162 0.000 1.047 111 Q CA 0.800 56.723 55.803 0.200 0.000 0.907 111 Q CB 0.551 29.372 28.738 0.139 0.000 1.171 111 Q HN 0.155 nan 8.270 nan 0.000 0.381 112 H N 2.752 121.994 119.070 0.286 0.000 2.495 112 H HA 0.490 5.046 4.556 0.000 0.000 0.350 112 H C -1.054 174.589 175.328 0.526 0.000 1.202 112 H CA -0.180 56.064 56.048 0.327 0.000 1.322 112 H CB 0.991 30.883 29.762 0.217 0.000 1.544 112 H HN 0.658 nan 8.280 nan 0.000 0.565 113 W N 2.024 123.545 121.300 0.367 0.000 3.372 113 W HA 0.362 5.022 4.660 0.000 0.000 0.315 113 W C -2.031 174.655 176.519 0.278 0.000 1.223 113 W CA -0.395 57.123 57.345 0.289 0.000 1.202 113 W CB 2.101 31.616 29.460 0.093 0.000 1.367 113 W HN 0.575 nan 8.180 nan 0.000 0.531 114 N N 2.426 120.800 118.700 -0.543 0.000 2.591 114 N HA 0.637 5.377 4.740 0.000 0.000 0.263 114 N C -2.261 172.804 175.510 -0.740 0.000 1.308 114 N CA -0.357 52.425 53.050 -0.447 0.000 0.837 114 N CB 2.585 41.071 38.487 -0.002 0.000 1.548 114 N HN 0.146 nan 8.380 nan 0.000 0.493 115 V N 2.245 121.927 119.914 -0.387 0.000 2.638 115 V HA 0.545 4.665 4.120 0.000 0.000 0.306 115 V C -0.523 175.511 176.094 -0.100 0.000 1.052 115 V CA -0.687 61.457 62.300 -0.260 0.000 0.885 115 V CB 1.686 33.437 31.823 -0.120 0.000 0.999 115 V HN 0.492 nan 8.190 nan 0.000 0.424 116 L N 3.851 125.029 121.223 -0.075 0.000 2.329 116 L HA 0.718 5.058 4.340 0.000 0.000 0.279 116 L C -0.245 176.617 176.870 -0.014 0.000 1.014 116 L CA -0.344 54.479 54.840 -0.029 0.000 0.814 116 L CB 1.898 43.944 42.059 -0.021 0.000 1.257 116 L HN 0.695 nan 8.230 nan 0.000 0.424 117 E N 4.349 124.549 120.200 -0.000 0.000 2.343 117 E HA 0.300 4.650 4.350 0.000 0.000 0.260 117 E C -0.705 175.899 176.600 0.006 0.000 0.908 117 E CA -0.398 56.005 56.400 0.004 0.000 0.814 117 E CB 1.088 30.793 29.700 0.008 0.000 1.302 117 E HN 0.584 nan 8.360 nan 0.000 0.408 118 K N 0.223 120.626 120.400 0.005 0.000 1.699 118 K HA -0.293 4.027 4.320 0.000 0.000 0.127 118 K C 1.079 177.684 176.600 0.008 0.000 1.157 118 K CA 2.195 58.486 56.287 0.006 0.000 0.341 118 K CB -1.586 30.918 32.500 0.006 0.000 0.645 118 K HN 0.673 nan 8.250 nan 0.000 0.848 119 T N -0.021 114.539 114.554 0.010 0.000 3.100 119 T HA 0.124 4.475 4.350 0.000 0.000 0.253 119 T C 0.540 175.250 174.700 0.016 0.000 1.118 119 T CA 0.430 62.538 62.100 0.012 0.000 1.058 119 T CB 0.010 68.885 68.868 0.012 0.000 0.953 119 T HN 0.336 nan 8.240 nan 0.000 0.515 120 E N 1.219 121.430 120.200 0.017 0.000 2.267 120 E HA 0.569 4.919 4.350 0.000 0.000 0.258 120 E C -0.194 176.422 176.600 0.026 0.000 1.074 120 E CA -0.868 55.547 56.400 0.025 0.000 0.915 120 E CB 1.005 30.720 29.700 0.025 0.000 1.186 120 E HN 0.699 nan 8.360 nan 0.000 0.439 121 E N -1.154 119.070 120.200 0.040 0.000 2.445 121 E HA 0.546 4.896 4.350 0.000 0.000 0.279 121 E C -0.739 175.906 176.600 0.075 0.000 1.018 121 E CA -0.870 55.554 56.400 0.039 0.000 0.816 121 E CB 1.004 30.722 29.700 0.029 0.000 1.356 121 E HN 0.377 nan 8.360 nan 0.000 0.462 122 A N 0.697 123.562 122.820 0.076 0.000 2.169 122 A HA 0.123 4.443 4.320 0.000 0.000 0.212 122 A C -0.061 177.606 177.584 0.137 0.000 1.153 122 A CA 0.943 53.068 52.037 0.147 0.000 0.756 122 A CB -0.677 18.418 19.000 0.160 0.000 0.813 122 A HN 0.619 nan 8.150 nan 0.000 0.471 123 E N -1.315 118.941 120.200 0.093 0.000 7.682 123 E HA -0.117 4.233 4.350 0.000 0.000 0.456 123 E C -0.628 176.023 176.600 0.084 0.000 0.479 123 E CA 0.229 56.685 56.400 0.094 0.000 0.871 123 E CB -0.328 29.457 29.700 0.141 0.000 0.970 123 E HN 0.507 nan 8.360 nan 0.000 0.262 124 K N 2.486 122.919 120.400 0.055 0.000 2.349 124 K HA 0.285 4.605 4.320 0.000 0.000 0.289 124 K C -0.531 176.189 176.600 0.199 0.000 1.064 124 K CA 0.646 56.969 56.287 0.059 0.000 0.947 124 K CB 0.490 32.912 32.500 -0.130 0.000 1.007 124 K HN 0.485 nan 8.250 nan 0.000 0.478 125 T N 1.322 116.043 114.554 0.278 0.000 2.868 125 T HA 0.412 4.762 4.350 0.000 0.000 0.306 125 T C -2.908 171.808 174.700 0.027 0.000 1.224 125 T CA -1.919 60.329 62.100 0.248 0.000 1.012 125 T CB 1.863 70.828 68.868 0.160 0.000 1.221 125 T HN 0.353 nan 8.240 nan 0.000 0.499 126 P HA 0.238 nan 4.420 nan 0.000 0.247 126 P C 1.340 178.531 177.300 -0.183 0.000 1.756 126 P CA -0.528 62.313 63.100 -0.431 0.000 1.117 126 P CB 0.189 31.665 31.700 -0.372 0.000 1.869 127 V N 0.258 120.086 119.914 -0.144 0.000 2.809 127 V HA 0.207 4.327 4.120 0.000 0.000 0.256 127 V C 1.022 176.960 176.094 -0.260 0.000 1.080 127 V CA 0.968 63.132 62.300 -0.226 0.000 1.102 127 V CB -1.872 29.775 31.823 -0.293 0.000 0.705 127 V HN 0.644 nan 8.190 nan 0.000 0.475 128 G N -0.471 108.205 108.800 -0.207 0.000 2.814 128 G HA2 0.075 4.035 3.960 0.000 0.000 0.677 128 G HA3 0.075 4.035 3.960 0.000 0.000 0.677 128 G C -0.369 174.360 174.900 -0.285 0.000 1.429 128 G CA 0.026 44.987 45.100 -0.232 0.000 0.868 128 G HN 1.515 nan 8.290 nan 0.000 0.553 129 S N -1.667 113.859 115.700 -0.292 0.000 2.552 129 S HA 0.639 5.109 4.470 0.000 0.000 0.272 129 S C -0.513 173.840 174.600 -0.411 0.000 1.150 129 S CA 0.127 58.084 58.200 -0.405 0.000 0.849 129 S CB 1.224 64.158 63.200 -0.444 0.000 1.113 129 S HN 1.495 nan 8.310 nan 0.000 0.458 130 c N 3.107 121.425 118.600 -0.469 0.000 2.456 130 c HA 0.757 5.327 4.570 0.000 0.000 0.325 130 c C -1.073 172.691 174.090 -0.543 0.000 1.217 130 c CA -0.658 55.458 56.329 -0.356 0.000 1.687 130 c CB 0.112 42.512 42.510 -0.183 0.000 2.270 130 c HN 0.749 nan 8.230 nan 0.000 0.499 131 F N 2.746 122.520 119.950 -0.293 0.000 2.444 131 F HA 0.651 5.178 4.527 0.000 0.000 0.342 131 F C -0.133 175.546 175.800 -0.201 0.000 1.121 131 F CA -0.698 57.112 58.000 -0.317 0.000 0.997 131 F CB 0.791 39.409 39.000 -0.636 0.000 1.130 131 F HN 0.166 nan 8.300 nan 0.000 0.454 132 L N 3.471 124.699 121.223 0.008 0.000 2.317 132 L HA 0.832 5.172 4.340 0.000 0.000 0.281 132 L C -0.147 176.893 176.870 0.282 0.000 1.024 132 L CA -0.552 54.319 54.840 0.052 0.000 0.810 132 L CB 1.578 43.459 42.059 -0.297 0.000 1.240 132 L HN 0.732 nan 8.230 nan 0.000 0.427 133 A N 2.594 125.661 122.820 0.412 0.000 2.393 133 A HA 0.685 5.005 4.320 0.000 0.000 0.306 133 A C -0.851 176.920 177.584 0.312 0.000 1.050 133 A CA -0.519 51.732 52.037 0.355 0.000 0.724 133 A CB 1.431 20.556 19.000 0.209 0.000 1.248 133 A HN 0.655 nan 8.150 nan 0.000 0.424 134 Q N 2.944 122.881 119.800 0.228 0.000 2.560 134 Q HA 0.346 4.686 4.340 0.000 0.000 0.238 134 Q C -2.044 173.990 176.000 0.056 0.000 1.079 134 Q CA -2.065 53.801 55.803 0.105 0.000 0.866 134 Q CB 1.040 29.754 28.738 -0.039 0.000 1.153 134 Q HN 0.469 nan 8.270 nan 0.000 0.530 135 P HA -0.191 nan 4.420 nan 0.000 0.218 135 P C 0.295 177.605 177.300 0.017 0.000 1.148 135 P CA 1.269 64.373 63.100 0.007 0.000 0.822 135 P CB 0.379 32.082 31.700 0.005 0.000 0.784 136 E N -0.652 119.571 120.200 0.038 0.000 2.076 136 E HA -0.078 4.272 4.350 0.000 0.000 0.190 136 E C 2.045 178.650 176.600 0.008 0.000 0.979 136 E CA 1.517 57.932 56.400 0.026 0.000 0.807 136 E CB -0.270 29.449 29.700 0.031 0.000 0.761 136 E HN 0.323 nan 8.360 nan 0.000 0.454 137 S N -0.818 114.883 115.700 0.002 0.000 2.470 137 S HA 0.091 4.561 4.470 0.000 0.000 0.225 137 S C 1.738 176.339 174.600 0.002 0.000 1.006 137 S CA 0.684 58.880 58.200 -0.005 0.000 0.934 137 S CB 0.436 63.623 63.200 -0.023 0.000 0.778 137 S HN 0.362 nan 8.310 nan 0.000 0.517 138 G N 1.387 110.189 108.800 0.004 0.000 2.179 138 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 138 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 138 G C 0.200 175.120 174.900 0.034 0.000 0.977 138 G CA 0.077 45.178 45.100 0.001 0.000 0.641 138 G HN 0.588 nan 8.290 nan 0.000 0.533 139 R N 0.232 120.768 120.500 0.060 0.000 2.679 139 R HA 0.447 4.787 4.340 0.000 0.000 0.268 139 R C 0.410 176.855 176.300 0.241 0.000 1.044 139 R CA 0.233 56.414 56.100 0.135 0.000 1.105 139 R CB 0.294 30.648 30.300 0.090 0.000 0.989 139 R HN 0.156 nan 8.270 nan 0.000 0.447 140 R N 0.311 120.972 120.500 0.268 0.000 2.795 140 R HA 0.714 5.054 4.340 0.000 0.000 0.275 140 R C -1.061 175.255 176.300 0.026 0.000 0.981 140 R CA -0.875 55.353 56.100 0.213 0.000 0.917 140 R CB 2.323 32.711 30.300 0.147 0.000 1.202 140 R HN 0.753 nan 8.270 nan 0.000 0.469 141 A N 1.006 123.629 122.820 -0.329 0.000 2.602 141 A HA 0.713 5.033 4.320 0.000 0.000 0.290 141 A C -1.346 175.755 177.584 -0.805 0.000 1.114 141 A CA -0.652 50.810 52.037 -0.958 0.000 0.683 141 A CB 2.053 20.388 19.000 -1.108 0.000 1.281 141 A HN 0.621 nan 8.150 nan 0.000 0.416 142 E N -1.040 118.608 120.200 -0.920 0.000 2.392 142 E HA 0.578 4.928 4.350 0.000 0.000 0.269 142 E C -2.228 174.410 176.600 0.064 0.000 0.924 142 E CA -0.549 55.623 56.400 -0.379 0.000 0.784 142 E CB 2.662 32.218 29.700 -0.240 0.000 1.292 142 E HN 0.554 nan 8.360 nan 0.000 0.447 143 Y N 0.466 120.637 120.300 -0.215 0.000 2.323 143 Y HA 0.331 4.881 4.550 0.000 0.000 0.322 143 Y C -1.352 174.311 175.900 -0.395 0.000 1.133 143 Y CA -0.655 57.305 58.100 -0.234 0.000 1.093 143 Y CB 1.850 40.166 38.460 -0.241 0.000 1.203 143 Y HN 0.372 nan 8.280 nan 0.000 0.427 144 S N 8.454 123.620 115.700 -0.890 0.000 2.204 144 S HA 0.313 4.783 4.470 0.000 0.000 0.147 144 S C -2.181 171.820 174.600 -0.999 0.000 1.711 144 S CA -1.102 56.577 58.200 -0.869 0.000 1.274 144 S CB 0.531 63.340 63.200 -0.651 0.000 1.257 144 S HN 0.600 nan 8.310 nan 0.000 0.404 145 P HA 0.093 nan 4.420 nan 0.000 0.234 145 P C 0.772 177.716 177.300 -0.594 0.000 1.167 145 P CA 0.502 63.066 63.100 -0.893 0.000 0.763 145 P CB -0.211 30.963 31.700 -0.877 0.000 0.835 146 c N -0.864 117.387 118.600 -0.582 0.000 2.799 146 c HA 0.244 4.814 4.570 0.000 0.000 0.267 146 c C 1.334 175.137 174.090 -0.480 0.000 1.257 146 c CA -0.467 55.587 56.329 -0.458 0.000 1.702 146 c CB -1.098 41.154 42.510 -0.430 0.000 1.934 146 c HN 0.181 nan 8.230 nan 0.000 0.594 147 R N 1.437 121.530 120.500 -0.679 0.000 2.522 147 R HA 0.409 4.749 4.340 0.000 0.000 0.284 147 R C 0.516 176.564 176.300 -0.419 0.000 1.032 147 R CA 0.540 56.087 56.100 -0.921 0.000 1.049 147 R CB 0.241 29.688 30.300 -1.420 0.000 0.956 147 R HN 0.537 nan 8.270 nan 0.000 0.422 148 G N 0.732 109.487 108.800 -0.074 0.000 2.818 148 G HA2 0.221 4.181 3.960 0.000 0.000 0.286 148 G HA3 0.221 4.181 3.960 0.000 0.000 0.286 148 G C -0.534 174.578 174.900 0.353 0.000 1.364 148 G CA -0.705 44.477 45.100 0.135 0.000 0.938 148 G HN 0.690 nan 8.290 nan 0.000 0.490 149 N N -0.938 117.902 118.700 0.233 0.000 2.451 149 N HA 0.142 4.882 4.740 0.000 0.000 0.271 149 N C -0.319 175.263 175.510 0.121 0.000 1.410 149 N CA -0.346 52.828 53.050 0.206 0.000 0.884 149 N CB 0.649 39.237 38.487 0.169 0.000 1.332 149 N HN 0.231 nan 8.380 nan 0.000 0.498 150 T N 1.495 116.124 114.554 0.125 0.000 2.817 150 T HA 0.374 4.724 4.350 0.000 0.000 0.293 150 T C 0.553 175.301 174.700 0.080 0.000 0.964 150 T CA -0.441 61.660 62.100 0.002 0.000 1.085 150 T CB 1.227 69.962 68.868 -0.222 0.000 0.921 150 T HN 0.123 nan 8.240 nan 0.000 0.502 151 L N 2.254 123.486 121.223 0.014 0.000 2.417 151 L HA 0.212 4.552 4.340 0.000 0.000 0.268 151 L C 2.097 179.042 176.870 0.125 0.000 1.158 151 L CA -0.392 54.491 54.840 0.072 0.000 0.819 151 L CB 0.664 42.741 42.059 0.029 0.000 1.112 151 L HN 0.745 nan 8.230 nan 0.000 0.458 152 S N 2.073 117.893 115.700 0.201 0.000 2.406 152 S HA -0.322 4.148 4.470 0.000 0.000 0.242 152 S C 2.074 176.773 174.600 0.165 0.000 1.079 152 S CA 2.387 60.739 58.200 0.252 0.000 1.133 152 S CB -0.250 63.053 63.200 0.173 0.000 1.005 152 S HN 0.736 nan 8.310 nan 0.000 0.443 153 R N 0.080 120.622 120.500 0.071 0.000 2.117 153 R HA -0.103 4.237 4.340 0.000 0.000 0.243 153 R C 2.100 178.373 176.300 -0.045 0.000 1.143 153 R CA 1.933 58.041 56.100 0.014 0.000 0.968 153 R CB -0.333 29.970 30.300 0.004 0.000 0.863 153 R HN 0.469 nan 8.270 nan 0.000 0.444 154 I N 0.099 120.612 120.570 -0.095 0.000 2.353 154 I HA -0.222 3.948 4.170 0.000 0.000 0.248 154 I C 1.767 177.744 176.117 -0.232 0.000 1.119 154 I CA 1.273 62.461 61.300 -0.187 0.000 1.417 154 I CB -1.258 36.578 38.000 -0.274 0.000 1.078 154 I HN 0.166 nan 8.210 nan 0.000 0.421 155 Y N 0.823 121.041 120.300 -0.136 0.000 2.224 155 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 155 Y C 2.695 178.221 175.900 -0.624 0.000 1.146 155 Y CA 0.992 58.928 58.100 -0.274 0.000 1.182 155 Y CB -1.056 37.288 38.460 -0.194 0.000 0.983 155 Y HN -0.103 nan 8.280 nan 0.000 0.524 156 V N 0.002 119.676 119.914 -0.400 0.000 2.427 156 V HA -0.257 3.863 4.120 0.000 0.000 0.248 156 V C 1.873 177.827 176.094 -0.234 0.000 1.051 156 V CA 2.029 64.059 62.300 -0.450 0.000 1.048 156 V CB -0.515 31.216 31.823 -0.154 0.000 0.666 156 V HN 0.410 nan 8.190 nan 0.000 0.456 157 E N 0.248 120.361 120.200 -0.146 0.000 2.208 157 E HA -0.138 4.212 4.350 0.000 0.000 0.193 157 E C 1.759 178.316 176.600 -0.071 0.000 0.988 157 E CA 0.833 57.183 56.400 -0.084 0.000 0.828 157 E CB -0.154 29.508 29.700 -0.064 0.000 0.763 157 E HN 0.539 nan 8.360 nan 0.000 0.478 158 N N 0.978 119.622 118.700 -0.094 0.000 2.494 158 N HA -0.074 4.666 4.740 0.000 0.000 0.182 158 N C -0.482 175.022 175.510 -0.010 0.000 1.076 158 N CA 0.582 53.615 53.050 -0.029 0.000 0.908 158 N CB 0.181 38.676 38.487 0.012 0.000 0.967 158 N HN 0.043 nan 8.380 nan 0.000 0.449 159 D N -0.096 120.267 120.400 -0.062 0.000 2.723 159 D HA -0.232 4.408 4.640 0.000 0.000 0.236 159 D C -0.656 175.756 176.300 0.187 0.000 1.138 159 D CA 0.422 54.454 54.000 0.053 0.000 0.676 159 D CB -1.545 39.296 40.800 0.068 0.000 1.069 159 D HN 0.300 nan 8.370 nan 0.000 0.430 160 F N -1.744 118.267 119.950 0.103 0.000 3.071 160 F HA -0.276 4.251 4.527 0.000 0.000 0.295 160 F C 1.128 177.000 175.800 0.121 0.000 0.919 160 F CA 0.807 58.905 58.000 0.162 0.000 1.050 160 F CB -2.335 36.671 39.000 0.011 0.000 1.040 160 F HN 0.125 nan 8.300 nan 0.000 0.692 161 S N -1.697 114.136 115.700 0.222 0.000 2.562 161 S HA 0.460 4.930 4.470 0.000 0.000 0.275 161 S C 0.096 174.845 174.600 0.249 0.000 1.281 161 S CA -0.095 58.127 58.200 0.037 0.000 1.045 161 S CB 0.602 63.809 63.200 0.011 0.000 0.962 161 S HN 0.537 nan 8.310 nan 0.000 0.503 162 W N -0.150 121.249 121.300 0.165 0.000 5.361 162 W HA -0.158 4.502 4.660 0.000 0.000 0.385 162 W C -0.307 176.443 176.519 0.385 0.000 1.458 162 W CA 0.532 58.033 57.345 0.260 0.000 0.922 162 W CB -1.882 27.676 29.460 0.164 0.000 2.606 162 W HN 0.811 nan 8.180 nan 0.000 1.450 163 D N 1.149 121.829 120.400 0.466 0.000 2.441 163 D HA 0.189 4.829 4.640 0.000 0.000 0.221 163 D C 0.870 177.123 176.300 -0.077 0.000 1.156 163 D CA -0.089 54.011 54.000 0.166 0.000 0.896 163 D CB 0.562 41.462 40.800 0.165 0.000 1.028 163 D HN 0.259 nan 8.370 nan 0.000 0.509 164 K N 2.489 122.795 120.400 -0.158 0.000 2.410 164 K HA 0.164 4.484 4.320 0.000 0.000 0.200 164 K C 1.535 177.845 176.600 -0.484 0.000 1.023 164 K CA -0.219 55.870 56.287 -0.331 0.000 1.149 164 K CB 0.834 33.184 32.500 -0.249 0.000 0.859 164 K HN 0.204 nan 8.250 nan 0.000 0.514 165 R N 0.059 120.103 120.500 -0.760 0.000 2.189 165 R HA -0.105 4.235 4.340 0.000 0.000 0.223 165 R C 0.536 176.379 176.300 -0.762 0.000 1.092 165 R CA 1.243 56.858 56.100 -0.810 0.000 0.989 165 R CB 0.021 29.702 30.300 -1.031 0.000 0.876 165 R HN 0.299 nan 8.270 nan 0.000 0.457 166 Y N -2.947 117.155 120.300 -0.330 0.000 2.660 166 Y HA 0.205 4.755 4.550 0.000 0.000 0.254 166 Y C 1.700 177.400 175.900 -0.333 0.000 1.176 166 Y CA -1.290 56.594 58.100 -0.360 0.000 1.195 166 Y CB -0.811 37.271 38.460 -0.629 0.000 1.190 166 Y HN -0.077 nan 8.280 nan 0.000 0.535 167 c N 1.021 119.453 118.600 -0.279 0.000 2.347 167 c HA -0.324 4.246 4.570 0.000 0.000 0.270 167 c C 1.395 175.371 174.090 -0.189 0.000 1.145 167 c CA 2.231 58.400 56.329 -0.266 0.000 1.802 167 c CB -0.839 41.479 42.510 -0.319 0.000 2.084 167 c HN 0.725 nan 8.230 nan 0.000 0.446 168 E N -0.789 119.311 120.200 -0.167 0.000 2.271 168 E HA -0.226 4.124 4.350 0.000 0.000 0.223 168 E C 0.114 176.602 176.600 -0.188 0.000 1.223 168 E CA 0.076 56.385 56.400 -0.151 0.000 0.704 168 E CB -1.507 28.178 29.700 -0.025 0.000 1.194 168 E HN 0.802 nan 8.360 nan 0.000 0.375 169 A N 0.253 122.925 122.820 -0.247 0.000 2.567 169 A HA 0.370 4.690 4.320 0.000 0.000 0.240 169 A C 1.664 179.101 177.584 -0.245 0.000 1.053 169 A CA 1.112 52.992 52.037 -0.262 0.000 0.755 169 A CB 0.137 18.927 19.000 -0.350 0.000 0.978 169 A HN 1.145 nan 8.150 nan 0.000 0.507 170 G N 1.286 109.970 108.800 -0.194 0.000 2.175 170 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 170 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 170 G C 0.748 175.531 174.900 -0.195 0.000 0.982 170 G CA 0.736 45.722 45.100 -0.191 0.000 0.641 170 G HN 1.219 nan 8.290 nan 0.000 0.527 171 F N 2.576 122.324 119.950 -0.337 0.000 2.085 171 F HA -0.019 4.508 4.527 0.000 0.000 0.299 171 F C 1.811 177.452 175.800 -0.266 0.000 1.096 171 F CA 2.683 60.474 58.000 -0.347 0.000 1.227 171 F CB -0.036 38.772 39.000 -0.321 0.000 0.983 171 F HN 0.640 nan 8.300 nan 0.000 0.482 172 S N -1.162 114.550 115.700 0.021 0.000 2.634 172 S HA 0.723 5.193 4.470 0.000 0.000 0.296 172 S C -0.599 173.943 174.600 -0.096 0.000 1.104 172 S CA -0.104 58.059 58.200 -0.061 0.000 0.920 172 S CB 1.995 65.186 63.200 -0.015 0.000 1.111 172 S HN 0.473 nan 8.310 nan 0.000 0.493 173 S N -0.350 115.289 115.700 -0.103 0.000 2.547 173 S HA 0.827 5.297 4.470 0.000 0.000 0.270 173 S C -1.282 173.263 174.600 -0.091 0.000 1.150 173 S CA -0.692 57.446 58.200 -0.104 0.000 0.850 173 S CB 1.192 64.336 63.200 -0.093 0.000 1.118 173 S HN 1.992 nan 8.310 nan 0.000 0.461 174 V N 1.167 121.021 119.914 -0.101 0.000 3.077 174 V HA 0.710 4.830 4.120 0.000 0.000 0.299 174 V C -1.826 174.212 176.094 -0.095 0.000 1.276 174 V CA -0.478 61.775 62.300 -0.078 0.000 0.993 174 V CB 1.994 33.765 31.823 -0.087 0.000 1.076 174 V HN 1.123 nan 8.190 nan 0.000 0.434 175 V N 4.684 124.566 119.914 -0.053 0.000 2.495 175 V HA 0.593 4.713 4.120 0.000 0.000 0.298 175 V C 0.570 176.616 176.094 -0.080 0.000 1.031 175 V CA 0.012 62.239 62.300 -0.120 0.000 0.871 175 V CB 1.891 33.639 31.823 -0.125 0.000 0.988 175 V HN 1.102 nan 8.190 nan 0.000 0.432 176 T N 0.906 115.384 114.554 -0.127 0.000 2.813 176 T HA 0.104 4.454 4.350 0.000 0.000 0.297 176 T C 0.992 175.685 174.700 -0.010 0.000 1.036 176 T CA 0.136 62.216 62.100 -0.033 0.000 1.044 176 T CB 0.983 69.846 68.868 -0.008 0.000 0.993 176 T HN 0.706 nan 8.240 nan 0.000 0.535 177 Q N 0.736 120.598 119.800 0.104 0.000 2.181 177 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 177 Q C 2.318 178.479 176.000 0.269 0.000 0.980 177 Q CA 1.540 57.479 55.803 0.227 0.000 0.862 177 Q CB -0.702 28.132 28.738 0.160 0.000 0.905 177 Q HN 0.937 nan 8.270 nan 0.000 0.429 178 A N -0.503 122.374 122.820 0.095 0.000 2.168 178 A HA 0.165 4.485 4.320 0.000 0.000 0.215 178 A C 1.419 178.960 177.584 -0.072 0.000 1.152 178 A CA 1.048 53.125 52.037 0.066 0.000 0.716 178 A CB -0.367 18.638 19.000 0.008 0.000 0.794 178 A HN 0.621 nan 8.150 nan 0.000 0.465 179 G N -0.744 107.782 108.800 -0.458 0.000 2.141 179 G HA2 -0.145 3.815 3.960 0.000 0.000 0.195 179 G HA3 -0.145 3.815 3.960 0.000 0.000 0.195 179 G C -0.427 174.003 174.900 -0.784 0.000 1.012 179 G CA 0.070 44.367 45.100 -1.340 0.000 0.696 179 G HN 0.515 nan 8.290 nan 0.000 0.508 180 E N -0.175 119.752 120.200 -0.455 0.000 2.194 180 E HA 0.555 4.905 4.350 0.000 0.000 0.284 180 E C 0.286 176.701 176.600 -0.309 0.000 1.035 180 E CA -0.700 55.518 56.400 -0.303 0.000 0.836 180 E CB 1.623 31.232 29.700 -0.152 0.000 1.070 180 E HN 0.315 nan 8.360 nan 0.000 0.401 181 L N 4.471 125.515 121.223 -0.297 0.000 2.319 181 L HA 0.295 4.635 4.340 0.000 0.000 0.280 181 L C -1.164 175.586 176.870 -0.201 0.000 1.099 181 L CA -0.283 54.413 54.840 -0.239 0.000 0.828 181 L CB 0.910 42.831 42.059 -0.230 0.000 1.150 181 L HN 0.322 nan 8.230 nan 0.000 0.442 182 V N 6.927 126.718 119.914 -0.204 0.000 2.444 182 V HA 0.440 4.560 4.120 0.000 0.000 0.294 182 V C -0.095 175.890 176.094 -0.182 0.000 1.022 182 V CA -0.580 61.576 62.300 -0.240 0.000 0.850 182 V CB 1.518 33.075 31.823 -0.443 0.000 0.992 182 V HN 0.610 nan 8.190 nan 0.000 0.426 183 L N 4.037 125.178 121.223 -0.138 0.000 2.322 183 L HA 0.720 5.060 4.340 0.000 0.000 0.281 183 L C 0.803 177.581 176.870 -0.154 0.000 1.014 183 L CA -0.486 54.276 54.840 -0.131 0.000 0.815 183 L CB 1.843 43.836 42.059 -0.110 0.000 1.247 183 L HN 0.749 nan 8.230 nan 0.000 0.421 184 G N 1.812 110.525 108.800 -0.144 0.000 2.353 184 G HA2 0.553 4.513 3.960 0.000 0.000 0.284 184 G HA3 0.553 4.513 3.960 0.000 0.000 0.284 184 G C -0.413 174.413 174.900 -0.123 0.000 1.172 184 G CA -0.238 44.776 45.100 -0.142 0.000 0.854 184 G HN 0.715 nan 8.290 nan 0.000 0.485 185 A N 4.566 127.304 122.820 -0.137 0.000 2.893 185 A HA 0.663 4.983 4.320 0.000 0.000 0.333 185 A C -1.669 175.837 177.584 -0.130 0.000 1.152 185 A CA -1.239 50.701 52.037 -0.161 0.000 0.782 185 A CB 1.602 20.474 19.000 -0.212 0.000 1.108 185 A HN 0.404 nan 8.150 nan 0.000 0.469 186 P HA -0.080 nan 4.420 nan 0.000 0.220 186 P C 1.426 178.781 177.300 0.092 0.000 1.148 186 P CA 1.798 64.838 63.100 -0.100 0.000 0.803 186 P CB 0.307 31.694 31.700 -0.523 0.000 0.782 187 G N -0.721 108.064 108.800 -0.025 0.000 3.088 187 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 187 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 187 G C 0.769 175.549 174.900 -0.199 0.000 1.173 187 G CA 0.006 45.091 45.100 -0.024 0.000 0.779 187 G HN 0.376 nan 8.290 nan 0.000 0.540 188 G N -0.757 107.951 108.800 -0.154 0.000 2.491 188 G HA2 0.327 4.287 3.960 0.000 0.000 0.242 188 G HA3 0.327 4.287 3.960 0.000 0.000 0.242 188 G C -0.004 174.798 174.900 -0.163 0.000 1.266 188 G CA -0.384 44.528 45.100 -0.313 0.000 0.844 188 G HN 0.374 nan 8.290 nan 0.000 0.571 189 Y N -0.612 119.652 120.300 -0.061 0.000 3.125 189 Y HA -0.224 4.326 4.550 0.000 0.000 0.200 189 Y C 0.707 176.646 175.900 0.064 0.000 1.373 189 Y CA 0.588 58.675 58.100 -0.020 0.000 1.180 189 Y CB -2.915 35.502 38.460 -0.070 0.000 1.381 189 Y HN 0.902 nan 8.280 nan 0.000 0.501 190 Y N -1.167 119.150 120.300 0.029 0.000 3.125 190 Y HA -0.220 4.330 4.550 0.000 0.000 0.200 190 Y C 0.742 176.651 175.900 0.015 0.000 1.373 190 Y CA 1.081 59.144 58.100 -0.061 0.000 1.180 190 Y CB -1.763 36.691 38.460 -0.008 0.000 1.381 190 Y HN 0.448 nan 8.280 nan 0.000 0.501 191 F N -3.929 116.115 119.950 0.157 0.000 2.699 191 F HA -0.404 4.123 4.527 0.000 0.000 0.343 191 F C 1.200 177.106 175.800 0.177 0.000 0.633 191 F CA 0.628 58.730 58.000 0.170 0.000 1.365 191 F CB -1.973 37.100 39.000 0.122 0.000 1.795 191 F HN 0.206 nan 8.300 nan 0.000 0.304 192 L N 0.098 121.497 121.223 0.293 0.000 2.027 192 L HA 0.338 4.678 4.340 0.000 0.000 0.206 192 L C 1.634 178.725 176.870 0.369 0.000 1.074 192 L CA 2.040 57.060 54.840 0.300 0.000 0.745 192 L CB -0.938 41.276 42.059 0.259 0.000 0.898 192 L HN 0.571 nan 8.230 nan 0.000 0.433 193 G N -0.807 108.179 108.800 0.311 0.000 2.770 193 G HA2 0.258 4.218 3.960 0.000 0.000 0.686 193 G HA3 0.258 4.218 3.960 0.000 0.000 0.686 193 G C -1.365 173.757 174.900 0.370 0.000 1.180 193 G CA -0.461 44.842 45.100 0.338 0.000 0.767 193 G HN 0.426 nan 8.290 nan 0.000 0.646 194 L N -0.670 120.688 121.223 0.225 0.000 2.409 194 L HA 1.019 5.359 4.340 0.000 0.000 0.255 194 L C -0.978 175.963 176.870 0.118 0.000 1.027 194 L CA -1.534 53.433 54.840 0.212 0.000 0.834 194 L CB 1.635 43.543 42.059 -0.252 0.000 1.426 194 L HN 0.702 nan 8.230 nan 0.000 0.411 195 L N 1.501 122.774 121.223 0.082 0.000 2.346 195 L HA 0.955 5.295 4.340 0.000 0.000 0.274 195 L C -0.229 176.547 176.870 -0.157 0.000 1.007 195 L CA -0.279 54.507 54.840 -0.090 0.000 0.818 195 L CB 1.808 43.831 42.059 -0.059 0.000 1.284 195 L HN 1.020 nan 8.230 nan 0.000 0.424 196 A N 3.284 126.041 122.820 -0.105 0.000 2.343 196 A HA 0.761 5.081 4.320 0.000 0.000 0.316 196 A C -1.128 176.482 177.584 0.044 0.000 1.104 196 A CA -0.483 51.530 52.037 -0.039 0.000 0.768 196 A CB 1.536 20.469 19.000 -0.111 0.000 1.213 196 A HN 0.555 nan 8.150 nan 0.000 0.456 197 Q N 1.239 121.101 119.800 0.104 0.000 2.375 197 Q HA 0.753 5.093 4.340 0.000 0.000 0.271 197 Q C -1.432 174.546 176.000 -0.037 0.000 1.074 197 Q CA -0.495 55.323 55.803 0.026 0.000 0.808 197 Q CB 2.197 30.978 28.738 0.071 0.000 1.327 197 Q HN 1.401 nan 8.270 nan 0.000 0.441 198 A N 4.142 126.849 122.820 -0.189 0.000 2.589 198 A HA 0.664 4.984 4.320 0.000 0.000 0.296 198 A C -2.830 174.582 177.584 -0.286 0.000 1.062 198 A CA -1.208 50.660 52.037 -0.282 0.000 0.686 198 A CB 1.713 20.372 19.000 -0.570 0.000 1.282 198 A HN 0.534 nan 8.150 nan 0.000 0.404 199 P HA 0.221 nan 4.420 nan 0.000 0.271 199 P C 1.063 178.245 177.300 -0.197 0.000 1.220 199 P CA -0.059 62.922 63.100 -0.197 0.000 0.768 199 P CB 0.860 32.494 31.700 -0.111 0.000 0.848 200 V N 3.615 123.393 119.914 -0.227 0.000 2.392 200 V HA -0.309 3.811 4.120 0.000 0.000 0.249 200 V C 2.352 178.531 176.094 0.142 0.000 1.059 200 V CA 2.672 64.926 62.300 -0.077 0.000 1.051 200 V CB -1.501 30.283 31.823 -0.064 0.000 0.658 200 V HN 0.646 nan 8.190 nan 0.000 0.455 201 A N 0.192 123.073 122.820 0.101 0.000 1.908 201 A HA -0.282 4.038 4.320 0.000 0.000 0.218 201 A C 1.939 179.610 177.584 0.146 0.000 1.181 201 A CA 2.334 54.465 52.037 0.158 0.000 0.627 201 A CB -0.641 18.419 19.000 0.100 0.000 0.818 201 A HN 0.557 nan 8.150 nan 0.000 0.445 202 D N -0.382 120.053 120.400 0.058 0.000 2.234 202 D HA -0.007 4.633 4.640 0.000 0.000 0.205 202 D C 1.768 178.101 176.300 0.056 0.000 0.962 202 D CA 0.637 54.667 54.000 0.050 0.000 0.855 202 D CB -0.265 40.537 40.800 0.003 0.000 0.951 202 D HN 0.526 nan 8.370 nan 0.000 0.500 203 I N -0.096 120.460 120.570 -0.022 0.000 2.179 203 I HA -0.269 3.901 4.170 0.000 0.000 0.242 203 I C 1.879 178.014 176.117 0.031 0.000 1.088 203 I CA 0.918 62.182 61.300 -0.060 0.000 1.357 203 I CB -0.207 37.622 38.000 -0.285 0.000 1.051 203 I HN -0.080 nan 8.210 nan 0.000 0.409 204 F N 1.114 121.096 119.950 0.054 0.000 2.134 204 F HA -0.250 4.277 4.527 0.000 0.000 0.299 204 F C 2.992 178.856 175.800 0.107 0.000 1.097 204 F CA 1.892 59.941 58.000 0.081 0.000 1.264 204 F CB -0.616 38.424 39.000 0.067 0.000 1.001 204 F HN 0.142 nan 8.300 nan 0.000 0.479 205 S N -1.103 114.756 115.700 0.265 0.000 2.414 205 S HA -0.113 4.357 4.470 0.000 0.000 0.227 205 S C 1.940 176.617 174.600 0.129 0.000 1.022 205 S CA 0.985 59.288 58.200 0.172 0.000 0.958 205 S CB -0.774 62.503 63.200 0.128 0.000 0.797 205 S HN 0.329 nan 8.310 nan 0.000 0.493 206 S N -0.683 115.104 115.700 0.145 0.000 2.524 206 S HA 0.207 4.677 4.470 0.000 0.000 0.216 206 S C 0.376 174.980 174.600 0.005 0.000 0.987 206 S CA -0.727 57.547 58.200 0.123 0.000 0.909 206 S CB -0.854 62.476 63.200 0.216 0.000 0.781 206 S HN 0.626 nan 8.310 nan 0.000 0.521 207 Y N 3.263 123.488 120.300 -0.126 0.000 2.511 207 Y HA 0.438 4.988 4.550 0.000 0.000 0.332 207 Y C 0.209 175.890 175.900 -0.364 0.000 1.177 207 Y CA -0.340 57.515 58.100 -0.407 0.000 1.422 207 Y CB 0.451 38.766 38.460 -0.243 0.000 1.271 207 Y HN 0.028 nan 8.280 nan 0.000 0.550 208 R N 6.874 126.591 120.500 -1.304 0.000 2.502 208 R HA 0.282 4.622 4.340 0.000 0.000 0.298 208 R C -2.965 172.671 176.300 -1.106 0.000 1.018 208 R CA -2.127 53.428 56.100 -0.908 0.000 0.899 208 R CB 1.503 31.483 30.300 -0.533 0.000 1.181 208 R HN 0.558 nan 8.270 nan 0.000 0.444 209 P HA 0.065 nan 4.420 nan 0.000 0.263 209 P C 0.708 177.835 177.300 -0.288 0.000 1.195 209 P CA 0.822 63.649 63.100 -0.455 0.000 0.762 209 P CB 0.536 32.141 31.700 -0.157 0.000 0.799 210 G N 2.898 111.578 108.800 -0.200 0.000 2.141 210 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 210 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 210 G C 0.675 175.522 174.900 -0.088 0.000 0.984 210 G CA -0.252 44.791 45.100 -0.095 0.000 0.660 210 G HN 0.424 nan 8.290 nan 0.000 0.525 211 I N -0.316 120.157 120.570 -0.162 0.000 2.512 211 I HA 0.213 4.383 4.170 0.000 0.000 0.247 211 I C 2.618 178.809 176.117 0.124 0.000 1.094 211 I CA 1.906 63.164 61.300 -0.070 0.000 1.427 211 I CB -0.777 37.101 38.000 -0.204 0.000 1.149 211 I HN 0.426 nan 8.210 nan 0.000 0.438 212 L N -1.489 119.861 121.223 0.212 0.000 3.015 212 L HA -0.268 4.072 4.340 0.000 0.000 0.389 212 L C 0.237 177.382 176.870 0.459 0.000 0.737 212 L CA 0.760 55.844 54.840 0.407 0.000 3.213 212 L CB -1.218 41.078 42.059 0.396 0.000 0.600 212 L HN 0.219 nan 8.230 nan 0.000 0.774 213 L N 0.703 122.180 121.223 0.424 0.000 2.342 213 L HA 0.588 4.928 4.340 0.000 0.000 0.276 213 L C -0.705 176.395 176.870 0.382 0.000 0.997 213 L CA 0.023 55.019 54.840 0.261 0.000 0.838 213 L CB 1.250 43.444 42.059 0.225 0.000 1.224 213 L HN 0.222 nan 8.230 nan 0.000 0.416 214 W N 3.829 125.118 121.300 -0.018 0.000 3.074 214 W HA 0.488 5.148 4.660 0.000 0.000 0.332 214 W C -1.705 174.848 176.519 0.056 0.000 1.253 214 W CA -0.788 56.573 57.345 0.028 0.000 1.180 214 W CB 0.629 30.101 29.460 0.020 0.000 1.445 214 W HN 0.560 nan 8.180 nan 0.000 0.573 215 H N 2.160 121.261 119.070 0.052 0.000 2.551 215 H HA 0.434 4.990 4.556 0.000 0.000 0.321 215 H C -0.946 174.431 175.328 0.082 0.000 1.028 215 H CA -0.473 55.547 56.048 -0.047 0.000 1.215 215 H CB 1.698 31.456 29.762 -0.007 0.000 1.414 215 H HN 0.441 nan 8.280 nan 0.000 0.480 216 V N 6.014 125.802 119.914 -0.211 0.000 2.446 216 V HA -0.095 4.025 4.120 0.000 0.000 0.276 216 V C 1.756 177.794 176.094 -0.093 0.000 1.030 216 V CA 0.681 62.962 62.300 -0.032 0.000 1.033 216 V CB 0.646 32.441 31.823 -0.047 0.000 0.993 216 V HN 0.896 nan 8.190 nan 0.000 0.477 217 S N 3.444 119.228 115.700 0.140 0.000 2.400 217 S HA -0.149 4.321 4.470 0.000 0.000 0.232 217 S C 1.562 176.253 174.600 0.151 0.000 1.025 217 S CA 1.198 59.539 58.200 0.235 0.000 0.993 217 S CB -0.326 62.975 63.200 0.170 0.000 0.808 217 S HN 0.927 nan 8.310 nan 0.000 0.478 218 S N 1.308 117.045 115.700 0.061 0.000 2.614 218 S HA 0.187 4.657 4.470 0.000 0.000 0.230 218 S C 0.475 175.083 174.600 0.013 0.000 0.952 218 S CA -0.797 57.430 58.200 0.045 0.000 0.949 218 S CB -0.563 62.651 63.200 0.022 0.000 0.786 218 S HN 0.818 nan 8.310 nan 0.000 0.478 219 Q N 0.740 120.524 119.800 -0.027 0.000 2.312 219 Q HA 0.611 4.951 4.340 0.000 0.000 0.236 219 Q C -0.734 175.299 176.000 0.055 0.000 0.965 219 Q CA -0.556 55.226 55.803 -0.035 0.000 0.894 219 Q CB 0.882 29.557 28.738 -0.105 0.000 1.225 219 Q HN 0.110 nan 8.270 nan 0.000 0.478 220 S N 1.858 117.621 115.700 0.105 0.000 2.720 220 S HA 0.484 4.954 4.470 0.000 0.000 0.278 220 S C -1.576 173.169 174.600 0.243 0.000 1.172 220 S CA -0.670 57.658 58.200 0.212 0.000 1.019 220 S CB 0.753 64.112 63.200 0.266 0.000 1.049 220 S HN 0.517 nan 8.310 nan 0.000 0.483 221 L N 3.729 125.000 121.223 0.080 0.000 2.331 221 L HA 0.626 4.966 4.340 0.000 0.000 0.275 221 L C 0.986 177.515 176.870 -0.569 0.000 1.022 221 L CA -0.071 54.674 54.840 -0.158 0.000 0.812 221 L CB 1.779 43.780 42.059 -0.097 0.000 1.257 221 L HN 0.799 nan 8.230 nan 0.000 0.435 222 S N 0.948 116.111 115.700 -0.895 0.000 2.625 222 S HA 0.546 5.016 4.470 0.000 0.000 0.258 222 S C -0.236 173.989 174.600 -0.625 0.000 1.256 222 S CA -0.269 57.301 58.200 -1.051 0.000 0.983 222 S CB 0.248 63.088 63.200 -0.600 0.000 1.032 222 S HN 0.201 nan 8.310 nan 0.000 0.572 223 F N -0.385 119.550 119.950 -0.024 0.000 2.556 223 F HA 0.480 5.007 4.527 0.000 0.000 0.327 223 F C 0.509 175.982 175.800 -0.546 0.000 1.059 223 F CA -1.059 56.867 58.000 -0.123 0.000 0.953 223 F CB 1.104 40.051 39.000 -0.089 0.000 1.227 223 F HN 0.506 nan 8.300 nan 0.000 0.478 224 D N 0.526 120.379 120.400 -0.912 0.000 2.339 224 D HA 0.344 4.984 4.640 0.000 0.000 0.245 224 D C -0.812 175.133 176.300 -0.592 0.000 1.115 224 D CA 0.342 53.672 54.000 -1.116 0.000 0.917 224 D CB 1.548 41.344 40.800 -1.673 0.000 1.192 224 D HN 0.421 nan 8.370 nan 0.000 0.428 225 S N -0.440 115.013 115.700 -0.412 0.000 2.570 225 S HA 0.408 4.878 4.470 0.000 0.000 0.286 225 S C 0.230 174.792 174.600 -0.064 0.000 1.099 225 S CA -0.485 57.558 58.200 -0.261 0.000 0.913 225 S CB 1.098 64.088 63.200 -0.350 0.000 1.085 225 S HN 0.377 nan 8.310 nan 0.000 0.480 226 S N 2.291 117.982 115.700 -0.015 0.000 2.557 226 S HA 0.195 4.665 4.470 0.000 0.000 0.223 226 S C 0.224 174.883 174.600 0.099 0.000 0.969 226 S CA -0.397 57.882 58.200 0.131 0.000 0.927 226 S CB -0.408 62.817 63.200 0.042 0.000 0.806 226 S HN 0.601 nan 8.310 nan 0.000 0.489 227 N N 3.315 122.018 118.700 0.006 0.000 2.420 227 N HA 0.279 5.019 4.740 0.000 0.000 0.262 227 N C -2.056 173.139 175.510 -0.524 0.000 1.144 227 N CA -2.079 50.901 53.050 -0.116 0.000 0.952 227 N CB 1.238 39.766 38.487 0.068 0.000 1.081 227 N HN -0.029 nan 8.380 nan 0.000 0.480 228 P HA -0.117 nan 4.420 nan 0.000 0.221 228 P C 0.549 177.083 177.300 -1.277 0.000 1.145 228 P CA 1.165 63.276 63.100 -1.648 0.000 0.795 228 P CB 0.303 31.589 31.700 -0.690 0.000 0.775 229 E N -1.697 118.012 120.200 -0.819 0.000 2.160 229 E HA -0.207 4.143 4.350 0.000 0.000 0.195 229 E C 1.271 177.132 176.600 -1.231 0.000 0.991 229 E CA 1.103 56.850 56.400 -1.089 0.000 0.810 229 E CB -0.466 28.709 29.700 -0.875 0.000 0.742 229 E HN 0.440 nan 8.360 nan 0.000 0.466 230 Y N -0.601 119.368 120.300 -0.551 0.000 2.523 230 Y HA 0.083 4.633 4.550 0.000 0.000 0.279 230 Y C 0.522 176.418 175.900 -0.007 0.000 1.139 230 Y CA -0.121 57.898 58.100 -0.134 0.000 1.296 230 Y CB 0.185 38.691 38.460 0.078 0.000 1.045 230 Y HN -0.102 nan 8.280 nan 0.000 0.538 231 F N 2.502 122.289 119.950 -0.271 0.000 2.578 231 F HA -0.068 4.459 4.527 0.000 0.000 0.381 231 F C 0.480 176.103 175.800 -0.294 0.000 1.069 231 F CA -0.137 57.724 58.000 -0.231 0.000 1.231 231 F CB 0.289 39.110 39.000 -0.297 0.000 1.086 231 F HN 0.273 nan 8.300 nan 0.000 0.564 232 D N 2.397 122.797 120.400 0.001 0.000 2.772 232 D HA -0.168 4.472 4.640 0.000 0.000 0.233 232 D C 1.072 177.089 176.300 -0.471 0.000 1.143 232 D CA 0.796 54.653 54.000 -0.238 0.000 0.700 232 D CB -1.292 39.349 40.800 -0.266 0.000 1.076 232 D HN 0.869 nan 8.370 nan 0.000 0.430 233 G N -0.659 108.031 108.800 -0.185 0.000 2.838 233 G HA2 -0.014 3.946 3.960 0.000 0.000 0.210 233 G HA3 -0.014 3.946 3.960 0.000 0.000 0.210 233 G C 0.454 175.406 174.900 0.086 0.000 1.153 233 G CA -0.211 44.859 45.100 -0.051 0.000 0.778 233 G HN 0.315 nan 8.290 nan 0.000 0.539 234 Y N -2.208 118.236 120.300 0.240 0.000 3.168 234 Y HA -0.163 4.387 4.550 0.000 0.000 0.207 234 Y C 0.475 176.523 175.900 0.246 0.000 1.280 234 Y CA -0.658 57.572 58.100 0.215 0.000 1.235 234 Y CB -2.519 36.068 38.460 0.213 0.000 1.370 234 Y HN 0.450 nan 8.280 nan 0.000 0.537 235 W N 1.806 123.253 121.300 0.245 0.000 2.591 235 W HA 0.412 5.072 4.660 0.000 0.000 0.330 235 W C 1.162 177.745 176.519 0.107 0.000 1.435 235 W CA 1.754 59.209 57.345 0.183 0.000 1.350 235 W CB 0.237 29.838 29.460 0.235 0.000 1.434 235 W HN 0.684 nan 8.180 nan 0.000 0.553 236 G N 4.194 112.855 108.800 -0.232 0.000 2.154 236 G HA2 -0.412 3.548 3.960 0.000 0.000 0.186 236 G HA3 -0.412 3.548 3.960 0.000 0.000 0.186 236 G C 0.479 175.324 174.900 -0.090 0.000 1.000 236 G CA 0.060 45.006 45.100 -0.256 0.000 0.664 236 G HN 0.658 nan 8.290 nan 0.000 0.513 237 Y N 2.073 122.291 120.300 -0.138 0.000 2.256 237 Y HA 0.163 4.713 4.550 0.000 0.000 0.288 237 Y C 1.673 177.604 175.900 0.052 0.000 1.155 237 Y CA 2.377 60.429 58.100 -0.080 0.000 1.203 237 Y CB 0.202 38.666 38.460 0.007 0.000 0.980 237 Y HN 0.784 nan 8.280 nan 0.000 0.530 238 S N -1.245 114.535 115.700 0.133 0.000 2.564 238 S HA 0.658 5.128 4.470 0.000 0.000 0.274 238 S C -1.407 173.131 174.600 -0.104 0.000 1.124 238 S CA -0.610 57.598 58.200 0.014 0.000 0.869 238 S CB 1.898 65.102 63.200 0.007 0.000 1.105 238 S HN 0.056 nan 8.310 nan 0.000 0.472 239 V N 0.288 120.133 119.914 -0.114 0.000 3.012 239 V HA 0.953 5.073 4.120 0.000 0.000 0.307 239 V C -0.886 175.143 176.094 -0.108 0.000 1.166 239 V CA 0.188 62.397 62.300 -0.152 0.000 0.974 239 V CB 1.756 33.464 31.823 -0.191 0.000 1.040 239 V HN 1.866 nan 8.190 nan 0.000 0.428 240 A N 3.848 126.615 122.820 -0.088 0.000 2.599 240 A HA 0.968 5.288 4.320 0.000 0.000 0.290 240 A C -1.179 176.422 177.584 0.028 0.000 1.101 240 A CA 0.013 52.029 52.037 -0.034 0.000 0.674 240 A CB 1.877 20.864 19.000 -0.022 0.000 1.277 240 A HN 2.044 nan 8.150 nan 0.000 0.419 241 V N -2.313 117.640 119.914 0.065 0.000 3.040 241 V HA 1.071 5.191 4.120 0.000 0.000 0.312 241 V C 0.095 176.269 176.094 0.133 0.000 1.115 241 V CA 0.051 62.440 62.300 0.149 0.000 0.998 241 V CB 1.235 33.141 31.823 0.138 0.000 1.042 241 V HN 2.492 nan 8.190 nan 0.000 0.433 242 G N 1.024 109.950 108.800 0.210 0.000 2.342 242 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 242 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 242 G C -1.992 173.047 174.900 0.231 0.000 1.313 242 G CA -0.428 44.766 45.100 0.155 0.000 0.830 242 G HN 1.087 nan 8.290 nan 0.000 0.506 243 E N -0.463 119.839 120.200 0.171 0.000 2.113 243 E HA 0.721 5.071 4.350 0.000 0.000 0.273 243 E C -0.916 175.528 176.600 -0.260 0.000 0.924 243 E CA -0.733 55.676 56.400 0.015 0.000 0.764 243 E CB 0.858 30.531 29.700 -0.045 0.000 1.104 243 E HN 0.274 nan 8.360 nan 0.000 0.406 244 F N 1.999 122.005 119.950 0.092 0.000 2.856 244 F HA 0.169 4.696 4.527 0.000 0.000 0.338 244 F C 0.766 176.625 175.800 0.098 0.000 1.100 244 F CA -0.219 57.846 58.000 0.108 0.000 1.150 244 F CB 0.992 40.065 39.000 0.122 0.000 1.101 244 F HN 0.485 nan 8.300 nan 0.000 0.548 245 D N -1.026 119.481 120.400 0.179 0.000 2.479 245 D HA 0.208 4.848 4.640 0.000 0.000 0.218 245 D C 1.611 177.952 176.300 0.068 0.000 1.177 245 D CA 0.590 54.661 54.000 0.119 0.000 0.830 245 D CB 0.233 41.073 40.800 0.067 0.000 1.014 245 D HN 0.211 nan 8.370 nan 0.000 0.503 246 G N 1.151 109.977 108.800 0.045 0.000 2.155 246 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 246 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 246 G C -0.315 174.588 174.900 0.005 0.000 0.983 246 G CA 0.387 45.496 45.100 0.016 0.000 0.676 246 G HN 0.578 nan 8.290 nan 0.000 0.528 247 D N -0.004 120.399 120.400 0.006 0.000 2.461 247 D HA 0.467 5.107 4.640 0.000 0.000 0.240 247 D C 1.601 177.896 176.300 -0.008 0.000 1.094 247 D CA -0.758 53.242 54.000 -0.000 0.000 0.868 247 D CB 0.451 41.254 40.800 0.004 0.000 1.062 247 D HN 0.077 nan 8.370 nan 0.000 0.530 248 L N 3.101 124.316 121.223 -0.013 0.000 2.465 248 L HA -0.043 4.297 4.340 0.000 0.000 0.224 248 L C 1.932 178.797 176.870 -0.008 0.000 1.145 248 L CA 0.266 55.097 54.840 -0.015 0.000 0.834 248 L CB -0.295 41.752 42.059 -0.021 0.000 0.944 248 L HN 0.330 nan 8.230 nan 0.000 0.451 249 N N 0.174 118.870 118.700 -0.007 0.000 2.142 249 N HA -0.095 4.645 4.740 0.000 0.000 0.186 249 N C 0.908 176.408 175.510 -0.018 0.000 1.023 249 N CA 1.264 54.311 53.050 -0.006 0.000 0.852 249 N CB 0.009 38.496 38.487 -0.000 0.000 0.998 249 N HN 0.333 nan 8.380 nan 0.000 0.424 250 T N -2.491 112.046 114.554 -0.028 0.000 2.922 250 T HA 0.521 4.871 4.350 0.000 0.000 0.285 250 T C -0.121 174.537 174.700 -0.070 0.000 1.005 250 T CA -0.654 61.407 62.100 -0.065 0.000 1.061 250 T CB 1.527 70.352 68.868 -0.071 0.000 1.007 250 T HN -0.027 nan 8.240 nan 0.000 0.502 251 T N 2.294 116.770 114.554 -0.129 0.000 2.841 251 T HA 0.552 4.902 4.350 0.000 0.000 0.283 251 T C -0.708 173.844 174.700 -0.245 0.000 1.000 251 T CA -0.680 61.357 62.100 -0.105 0.000 0.977 251 T CB 1.637 70.477 68.868 -0.047 0.000 0.979 251 T HN 0.689 nan 8.240 nan 0.000 0.446 252 E N 1.129 121.268 120.200 -0.102 0.000 2.212 252 E HA 0.557 4.907 4.350 0.000 0.000 0.270 252 E C -1.140 175.455 176.600 -0.007 0.000 0.956 252 E CA -0.621 55.693 56.400 -0.143 0.000 0.825 252 E CB 0.839 30.598 29.700 0.097 0.000 1.167 252 E HN 0.443 nan 8.360 nan 0.000 0.400 253 Y N -0.064 120.239 120.300 0.005 0.000 2.420 253 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 253 Y C -0.198 175.664 175.900 -0.063 0.000 1.094 253 Y CA -1.377 56.713 58.100 -0.017 0.000 1.126 253 Y CB 1.116 39.571 38.460 -0.008 0.000 1.217 253 Y HN 0.144 nan 8.280 nan 0.000 0.462 254 V N 3.964 123.921 119.914 0.072 0.000 2.409 254 V HA 0.546 4.666 4.120 0.000 0.000 0.291 254 V C -0.571 175.439 176.094 -0.140 0.000 1.020 254 V CA -0.824 61.427 62.300 -0.081 0.000 0.848 254 V CB 1.456 33.213 31.823 -0.109 0.000 0.990 254 V HN 0.532 nan 8.190 nan 0.000 0.430 255 V N 3.431 123.216 119.914 -0.214 0.000 2.604 255 V HA 0.760 4.880 4.120 0.000 0.000 0.305 255 V C 0.611 176.503 176.094 -0.338 0.000 1.043 255 V CA -0.485 61.574 62.300 -0.402 0.000 0.888 255 V CB 2.067 33.385 31.823 -0.842 0.000 0.995 255 V HN 0.919 nan 8.190 nan 0.000 0.429 256 G N 2.513 111.142 108.800 -0.285 0.000 2.322 256 G HA2 0.613 4.573 3.960 0.000 0.000 0.309 256 G HA3 0.613 4.573 3.960 0.000 0.000 0.309 256 G C -0.231 174.604 174.900 -0.108 0.000 1.121 256 G CA -0.178 44.820 45.100 -0.170 0.000 0.886 256 G HN 1.142 nan 8.290 nan 0.000 0.447 257 A N 4.859 127.670 122.820 -0.016 0.000 2.842 257 A HA 0.656 4.976 4.320 0.000 0.000 0.339 257 A C -1.504 176.125 177.584 0.074 0.000 1.177 257 A CA -1.295 50.823 52.037 0.135 0.000 0.797 257 A CB 1.422 20.634 19.000 0.352 0.000 1.094 257 A HN 0.457 nan 8.150 nan 0.000 0.474 258 P HA -0.042 nan 4.420 nan 0.000 0.237 258 P C 0.833 177.886 177.300 -0.411 0.000 1.178 258 P CA 1.315 64.211 63.100 -0.341 0.000 0.766 258 P CB 0.059 31.267 31.700 -0.820 0.000 0.876 259 T N -6.954 107.466 114.554 -0.224 0.000 3.200 259 T HA 0.144 4.494 4.350 0.000 0.000 0.284 259 T C -0.031 174.618 174.700 -0.085 0.000 1.009 259 T CA -0.745 61.246 62.100 -0.182 0.000 0.907 259 T CB -0.832 67.875 68.868 -0.268 0.000 1.120 259 T HN -0.071 nan 8.240 nan 0.000 0.534 260 W N 2.471 123.672 121.300 -0.165 0.000 2.187 260 W HA 0.385 5.045 4.660 0.000 0.000 0.348 260 W C 0.842 177.248 176.519 -0.189 0.000 1.282 260 W CA 1.155 58.385 57.345 -0.192 0.000 1.271 260 W CB 0.326 29.697 29.460 -0.149 0.000 1.170 260 W HN 0.322 nan 8.180 nan 0.000 0.583 261 S N 6.137 121.167 115.700 -1.117 0.000 3.255 261 S HA -0.252 4.218 4.470 0.000 0.000 0.358 261 S C 0.012 174.544 174.600 -0.112 0.000 0.915 261 S CA 0.947 58.629 58.200 -0.863 0.000 1.335 261 S CB -1.431 61.206 63.200 -0.939 0.000 0.938 261 S HN 0.879 nan 8.310 nan 0.000 0.550 262 W N 0.341 121.467 121.300 -0.291 0.000 6.111 262 W HA -0.334 4.326 4.660 0.000 0.000 0.409 262 W C 1.264 177.724 176.519 -0.097 0.000 1.586 262 W CA 1.336 58.583 57.345 -0.164 0.000 1.027 262 W CB -3.103 26.267 29.460 -0.150 0.000 2.784 262 W HN 1.729 nan 8.180 nan 0.000 1.485 263 T N -4.794 109.772 114.554 0.019 0.000 6.157 263 T HA -0.377 3.973 4.350 0.000 0.000 0.281 263 T C 0.772 175.525 174.700 0.089 0.000 2.039 263 T CA 1.362 63.489 62.100 0.046 0.000 3.312 263 T CB -1.656 67.266 68.868 0.090 0.000 1.589 263 T HN 0.327 nan 8.240 nan 0.000 1.129 264 L N 1.652 122.938 121.223 0.105 0.000 2.093 264 L HA 0.485 4.825 4.340 0.000 0.000 0.208 264 L C 1.618 178.569 176.870 0.135 0.000 1.085 264 L CA 2.727 57.639 54.840 0.120 0.000 0.755 264 L CB -0.840 41.300 42.059 0.134 0.000 0.904 264 L HN 1.582 nan 8.230 nan 0.000 0.435 265 G N -1.369 107.547 108.800 0.192 0.000 2.712 265 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 265 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 265 G C -0.629 174.428 174.900 0.261 0.000 1.321 265 G CA -0.308 44.928 45.100 0.226 0.000 0.813 265 G HN 1.181 nan 8.290 nan 0.000 0.599 266 A N -0.514 122.459 122.820 0.255 0.000 2.599 266 A HA 0.861 5.181 4.320 0.000 0.000 0.294 266 A C -0.723 176.901 177.584 0.067 0.000 1.055 266 A CA 0.176 52.253 52.037 0.067 0.000 0.683 266 A CB 1.618 20.319 19.000 -0.498 0.000 1.278 266 A HN 2.135 nan 8.150 nan 0.000 0.412 267 V N 1.336 121.289 119.914 0.066 0.000 2.555 267 V HA 0.584 4.704 4.120 0.000 0.000 0.302 267 V C -0.140 175.872 176.094 -0.137 0.000 1.038 267 V CA -0.405 61.840 62.300 -0.092 0.000 0.887 267 V CB 1.719 33.439 31.823 -0.170 0.000 0.991 267 V HN 0.918 nan 8.190 nan 0.000 0.434 268 E N 3.629 123.769 120.200 -0.099 0.000 2.238 268 E HA 0.612 4.962 4.350 0.000 0.000 0.267 268 E C -1.313 175.253 176.600 -0.056 0.000 0.887 268 E CA -0.699 55.682 56.400 -0.031 0.000 0.769 268 E CB 2.842 32.649 29.700 0.179 0.000 1.187 268 E HN 0.519 nan 8.360 nan 0.000 0.416 269 I N 3.951 124.475 120.570 -0.078 0.000 2.362 269 I HA 0.308 4.478 4.170 0.000 0.000 0.289 269 I C -0.926 175.160 176.117 -0.051 0.000 0.994 269 I CA -0.590 60.633 61.300 -0.128 0.000 1.158 269 I CB 0.591 38.433 38.000 -0.264 0.000 1.315 269 I HN 0.210 nan 8.210 nan 0.000 0.451 270 L N 5.053 126.288 121.223 0.020 0.000 2.309 270 L HA 0.524 4.864 4.340 0.000 0.000 0.261 270 L C -0.199 176.615 176.870 -0.093 0.000 1.021 270 L CA -0.805 54.065 54.840 0.050 0.000 0.823 270 L CB 1.169 43.385 42.059 0.261 0.000 1.366 270 L HN 0.518 nan 8.230 nan 0.000 0.423 271 D N -0.935 119.389 120.400 -0.127 0.000 2.414 271 D HA 0.092 4.732 4.640 0.000 0.000 0.251 271 D C 1.029 176.983 176.300 -0.576 0.000 1.252 271 D CA -0.039 53.785 54.000 -0.294 0.000 0.999 271 D CB 0.489 41.197 40.800 -0.153 0.000 1.093 271 D HN 0.536 nan 8.370 nan 0.000 0.515 272 S N -1.483 113.715 115.700 -0.837 0.000 2.515 272 S HA -0.133 4.337 4.470 0.000 0.000 0.231 272 S C 0.987 174.996 174.600 -0.985 0.000 0.987 272 S CA 0.269 57.828 58.200 -1.069 0.000 0.936 272 S CB -0.867 61.772 63.200 -0.935 0.000 0.766 272 S HN 0.555 nan 8.310 nan 0.000 0.528 273 Y N -0.007 120.083 120.300 -0.350 0.000 2.571 273 Y HA 0.365 4.915 4.550 0.000 0.000 0.275 273 Y C -0.211 175.725 175.900 0.059 0.000 1.179 273 Y CA -1.057 56.938 58.100 -0.174 0.000 1.242 273 Y CB -0.549 37.912 38.460 0.001 0.000 1.126 273 Y HN 0.139 nan 8.280 nan 0.000 0.524 274 Y N -1.379 119.085 120.300 0.273 0.000 4.409 274 Y HA -0.287 4.263 4.550 0.000 0.000 0.228 274 Y C 0.026 176.103 175.900 0.295 0.000 1.108 274 Y CA -0.305 57.996 58.100 0.335 0.000 1.955 274 Y CB -2.340 36.349 38.460 0.381 0.000 1.615 274 Y HN 0.253 nan 8.280 nan 0.000 0.665 275 Q N 1.702 121.677 119.800 0.291 0.000 2.322 275 Q HA 0.325 4.665 4.340 0.000 0.000 0.256 275 Q C 0.597 176.665 176.000 0.113 0.000 0.960 275 Q CA -0.332 55.580 55.803 0.181 0.000 0.934 275 Q CB 0.971 29.788 28.738 0.131 0.000 1.200 275 Q HN 0.600 nan 8.270 nan 0.000 0.435 276 R N 1.898 122.460 120.500 0.103 0.000 2.438 276 R HA 0.309 4.649 4.340 0.000 0.000 0.287 276 R C 0.331 176.611 176.300 -0.033 0.000 1.077 276 R CA -0.342 55.798 56.100 0.067 0.000 1.034 276 R CB 0.705 31.068 30.300 0.105 0.000 0.993 276 R HN 0.501 nan 8.270 nan 0.000 0.459 277 L N 0.717 121.855 121.223 -0.143 0.000 2.349 277 L HA 0.247 4.587 4.340 0.000 0.000 0.200 277 L C 0.478 177.035 176.870 -0.521 0.000 1.064 277 L CA 0.234 54.847 54.840 -0.378 0.000 0.821 277 L CB -0.089 41.646 42.059 -0.540 0.000 1.027 277 L HN 0.646 nan 8.230 nan 0.000 0.476 278 H N -0.376 118.673 119.070 -0.034 0.000 2.928 278 H HA 0.531 5.087 4.556 0.000 0.000 0.371 278 H C -1.194 174.074 175.328 -0.100 0.000 1.186 278 H CA -0.725 55.283 56.048 -0.065 0.000 1.134 278 H CB 2.433 32.138 29.762 -0.094 0.000 1.824 278 H HN -0.091 nan 8.280 nan 0.000 0.554 279 R N 1.836 122.341 120.500 0.007 0.000 2.532 279 R HA 0.439 4.779 4.340 0.000 0.000 0.297 279 R C -1.433 174.774 176.300 -0.156 0.000 0.984 279 R CA -0.670 55.357 56.100 -0.122 0.000 0.884 279 R CB 1.148 31.332 30.300 -0.193 0.000 1.182 279 R HN 0.490 nan 8.270 nan 0.000 0.442 280 L N 5.317 126.419 121.223 -0.202 0.000 2.265 280 L HA 0.532 4.872 4.340 0.000 0.000 0.289 280 L C 0.288 177.034 176.870 -0.207 0.000 1.033 280 L CA -0.741 53.974 54.840 -0.209 0.000 0.814 280 L CB 1.440 43.293 42.059 -0.342 0.000 1.203 280 L HN 0.505 nan 8.230 nan 0.000 0.423 281 R N 1.410 121.746 120.500 -0.273 0.000 2.500 281 R HA 0.464 4.804 4.340 0.000 0.000 0.275 281 R C 0.497 176.333 176.300 -0.773 0.000 1.051 281 R CA -0.511 55.392 56.100 -0.329 0.000 1.088 281 R CB 0.897 31.119 30.300 -0.129 0.000 1.063 281 R HN 0.746 nan 8.270 nan 0.000 0.511 282 G N 0.119 108.479 108.800 -0.734 0.000 2.569 282 G HA2 -0.033 3.927 3.960 0.000 0.000 0.249 282 G HA3 -0.033 3.927 3.960 0.000 0.000 0.249 282 G C 0.133 174.779 174.900 -0.423 0.000 1.216 282 G CA -0.320 44.217 45.100 -0.938 0.000 0.845 282 G HN 0.785 nan 8.290 nan 0.000 0.568 283 E N -0.883 119.161 120.200 -0.261 0.000 2.127 283 E HA 0.036 4.386 4.350 0.000 0.000 0.191 283 E C 0.927 177.604 176.600 0.129 0.000 0.964 283 E CA 0.343 56.751 56.400 0.014 0.000 0.832 283 E CB 0.168 29.988 29.700 0.199 0.000 0.790 283 E HN 0.542 nan 8.360 nan 0.000 0.465 284 Q N 0.442 120.366 119.800 0.206 0.000 2.347 284 Q HA 0.300 4.640 4.340 0.000 0.000 0.271 284 Q C -1.119 174.980 176.000 0.165 0.000 1.064 284 Q CA -0.609 55.310 55.803 0.194 0.000 0.800 284 Q CB 1.592 30.474 28.738 0.240 0.000 1.304 284 Q HN 0.034 nan 8.270 nan 0.000 0.438 285 M N 2.361 122.031 119.600 0.116 0.000 2.248 285 M HA 0.224 4.704 4.480 0.000 0.000 0.337 285 M C 0.862 177.248 176.300 0.143 0.000 1.121 285 M CA 1.332 56.703 55.300 0.118 0.000 1.155 285 M CB 0.649 33.303 32.600 0.090 0.000 1.514 285 M HN 1.037 nan 8.290 nan 0.000 0.452 286 A N 0.627 123.548 122.820 0.168 0.000 3.153 286 A HA -0.199 4.121 4.320 0.000 0.000 0.265 286 A C 1.455 179.206 177.584 0.278 0.000 1.212 286 A CA 1.316 53.483 52.037 0.217 0.000 1.018 286 A CB -2.575 16.524 19.000 0.165 0.000 1.130 286 A HN 1.022 nan 8.150 nan 0.000 0.873 287 S N -2.505 113.369 115.700 0.290 0.000 2.527 287 S HA 0.178 4.648 4.470 0.000 0.000 0.222 287 S C 0.706 175.564 174.600 0.429 0.000 0.985 287 S CA 1.052 59.466 58.200 0.356 0.000 0.921 287 S CB -0.409 63.057 63.200 0.443 0.000 0.772 287 S HN 1.637 nan 8.310 nan 0.000 0.529 288 Y N 0.208 120.630 120.300 0.204 0.000 3.389 288 Y HA -0.224 4.326 4.550 0.000 0.000 0.213 288 Y C 0.002 176.022 175.900 0.200 0.000 1.272 288 Y CA 0.004 58.201 58.100 0.162 0.000 1.444 288 Y CB -2.496 36.023 38.460 0.100 0.000 1.445 288 Y HN 0.574 nan 8.280 nan 0.000 0.583 289 F N 1.270 121.294 119.950 0.122 0.000 2.538 289 F HA 0.367 4.894 4.527 0.000 0.000 0.382 289 F C 1.242 177.042 175.800 -0.000 0.000 1.069 289 F CA 1.614 59.654 58.000 0.067 0.000 1.138 289 F CB 0.216 39.210 39.000 -0.009 0.000 1.068 289 F HN 0.397 nan 8.300 nan 0.000 0.556 290 G N 4.327 112.910 108.800 -0.363 0.000 2.192 290 G HA2 -0.303 3.657 3.960 0.000 0.000 0.193 290 G HA3 -0.303 3.657 3.960 0.000 0.000 0.193 290 G C 1.275 176.130 174.900 -0.075 0.000 0.999 290 G CA 0.157 45.098 45.100 -0.265 0.000 0.659 290 G HN 0.794 nan 8.290 nan 0.000 0.503 291 H N 1.384 120.421 119.070 -0.056 0.000 2.390 291 H HA 0.021 4.577 4.556 0.000 0.000 0.298 291 H C 0.992 176.378 175.328 0.097 0.000 1.106 291 H CA 2.285 58.374 56.048 0.068 0.000 1.297 291 H CB 0.160 30.025 29.762 0.171 0.000 1.375 291 H HN 0.657 nan 8.280 nan 0.000 0.509 292 S N -0.001 115.745 115.700 0.076 0.000 2.549 292 S HA 0.549 5.019 4.470 0.000 0.000 0.280 292 S C -0.703 173.858 174.600 -0.065 0.000 1.109 292 S CA -0.462 57.730 58.200 -0.013 0.000 0.905 292 S CB 2.680 65.898 63.200 0.030 0.000 1.081 292 S HN 0.255 nan 8.310 nan 0.000 0.477 293 V N -1.743 118.127 119.914 -0.073 0.000 2.733 293 V HA 1.008 5.128 4.120 0.000 0.000 0.306 293 V C -0.373 175.696 176.094 -0.042 0.000 1.084 293 V CA -0.875 61.380 62.300 -0.075 0.000 0.905 293 V CB 0.824 32.584 31.823 -0.105 0.000 1.010 293 V HN 1.470 nan 8.190 nan 0.000 0.424 294 A N 3.573 126.386 122.820 -0.011 0.000 2.401 294 A HA 0.979 5.299 4.320 0.000 0.000 0.310 294 A C -0.917 176.696 177.584 0.048 0.000 1.075 294 A CA -0.844 51.199 52.037 0.009 0.000 0.746 294 A CB 2.243 21.250 19.000 0.010 0.000 1.277 294 A HN 1.459 nan 8.150 nan 0.000 0.425 295 V N 1.093 121.025 119.914 0.030 0.000 2.483 295 V HA 0.822 4.942 4.120 0.000 0.000 0.297 295 V C -0.051 176.008 176.094 -0.057 0.000 1.027 295 V CA -0.118 62.200 62.300 0.029 0.000 0.855 295 V CB 1.443 33.263 31.823 -0.005 0.000 0.995 295 V HN 1.134 nan 8.190 nan 0.000 0.424 296 T N 2.182 116.750 114.554 0.023 0.000 2.886 296 T HA 0.272 4.622 4.350 0.000 0.000 0.330 296 T C -1.955 172.849 174.700 0.173 0.000 1.488 296 T CA -0.538 61.611 62.100 0.082 0.000 1.054 296 T CB 1.797 70.710 68.868 0.074 0.000 1.348 296 T HN 0.763 nan 8.240 nan 0.000 0.489 297 D N 2.462 122.993 120.400 0.218 0.000 2.422 297 D HA 0.281 4.921 4.640 0.000 0.000 0.227 297 D C 1.558 177.936 176.300 0.129 0.000 1.190 297 D CA -0.196 53.891 54.000 0.146 0.000 0.905 297 D CB 0.572 41.421 40.800 0.082 0.000 1.034 297 D HN 0.394 nan 8.370 nan 0.000 0.507 298 V N 1.807 121.798 119.914 0.128 0.000 3.235 298 V HA 0.070 4.190 4.120 0.000 0.000 0.259 298 V C 1.112 177.307 176.094 0.170 0.000 1.133 298 V CA 0.823 63.203 62.300 0.133 0.000 1.128 298 V CB -0.515 31.366 31.823 0.097 0.000 0.757 298 V HN 0.545 nan 8.190 nan 0.000 0.469 299 N N 0.439 119.243 118.700 0.173 0.000 2.200 299 N HA 0.252 4.992 4.740 0.000 0.000 0.224 299 N C 1.346 177.067 175.510 0.352 0.000 1.179 299 N CA 0.445 53.621 53.050 0.210 0.000 0.877 299 N CB 0.589 39.127 38.487 0.086 0.000 1.072 299 N HN 0.785 nan 8.380 nan 0.000 0.519 300 G N 1.816 110.770 108.800 0.257 0.000 2.148 300 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 300 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 300 G C 0.253 175.176 174.900 0.039 0.000 0.981 300 G CA 0.594 45.751 45.100 0.094 0.000 0.670 300 G HN 0.623 nan 8.290 nan 0.000 0.528 301 D N -0.402 120.031 120.400 0.055 0.000 2.339 301 D HA 0.373 5.013 4.640 0.000 0.000 0.217 301 D C 1.768 178.056 176.300 -0.019 0.000 1.050 301 D CA 0.518 54.530 54.000 0.020 0.000 0.856 301 D CB -0.544 40.275 40.800 0.033 0.000 0.922 301 D HN 1.548 nan 8.370 nan 0.000 0.518 302 G N 0.356 109.133 108.800 -0.040 0.000 2.143 302 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 302 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 302 G C 0.093 174.902 174.900 -0.151 0.000 0.981 302 G CA -0.159 44.887 45.100 -0.089 0.000 0.665 302 G HN 0.452 nan 8.290 nan 0.000 0.528 303 R N -0.181 120.245 120.500 -0.122 0.000 2.534 303 R HA 0.469 4.809 4.340 0.000 0.000 0.301 303 R C -0.253 175.960 176.300 -0.145 0.000 0.961 303 R CA -0.847 55.151 56.100 -0.170 0.000 0.871 303 R CB 1.048 31.302 30.300 -0.077 0.000 1.170 303 R HN 0.504 nan 8.270 nan 0.000 0.446 304 H N 1.161 120.091 119.070 -0.234 0.000 2.848 304 H HA 0.031 4.587 4.556 0.000 0.000 0.341 304 H C -0.322 174.903 175.328 -0.173 0.000 1.060 304 H CA 0.169 56.053 56.048 -0.273 0.000 1.444 304 H CB 0.757 30.202 29.762 -0.527 0.000 1.446 304 H HN 0.346 nan 8.280 nan 0.000 0.583 305 D N 1.896 122.400 120.400 0.174 0.000 2.299 305 D HA 0.214 4.854 4.640 0.000 0.000 0.243 305 D C -0.686 175.823 176.300 0.348 0.000 0.982 305 D CA -0.696 53.461 54.000 0.263 0.000 0.924 305 D CB 2.530 43.443 40.800 0.189 0.000 1.238 305 D HN 0.109 nan 8.370 nan 0.000 0.484 306 L N 1.088 122.548 121.223 0.395 0.000 2.307 306 L HA 0.466 4.806 4.340 0.000 0.000 0.284 306 L C -1.399 175.654 176.870 0.305 0.000 1.023 306 L CA -0.440 54.596 54.840 0.327 0.000 0.810 306 L CB 1.133 43.312 42.059 0.199 0.000 1.231 306 L HN 0.260 nan 8.230 nan 0.000 0.423 307 L N 5.667 127.006 121.223 0.192 0.000 2.356 307 L HA 0.678 5.018 4.340 0.000 0.000 0.277 307 L C -0.985 175.937 176.870 0.087 0.000 0.996 307 L CA -0.666 54.267 54.840 0.154 0.000 0.822 307 L CB 2.020 44.125 42.059 0.078 0.000 1.256 307 L HN 0.316 nan 8.230 nan 0.000 0.413 308 V N 1.723 121.707 119.914 0.117 0.000 2.604 308 V HA 0.694 4.814 4.120 0.000 0.000 0.305 308 V C 0.361 176.438 176.094 -0.028 0.000 1.043 308 V CA -0.619 61.630 62.300 -0.085 0.000 0.888 308 V CB 1.863 33.468 31.823 -0.364 0.000 0.995 308 V HN 0.812 nan 8.190 nan 0.000 0.429 309 G N 2.293 111.041 108.800 -0.087 0.000 2.372 309 G HA2 0.632 4.592 3.960 0.000 0.000 0.323 309 G HA3 0.632 4.592 3.960 0.000 0.000 0.323 309 G C -0.329 174.614 174.900 0.070 0.000 1.152 309 G CA -0.265 44.844 45.100 0.014 0.000 0.906 309 G HN 1.140 nan 8.290 nan 0.000 0.460 310 A N 4.333 127.284 122.820 0.218 0.000 2.978 310 A HA 0.659 4.979 4.320 0.000 0.000 0.341 310 A C -1.629 176.136 177.584 0.302 0.000 1.105 310 A CA -1.289 50.946 52.037 0.330 0.000 0.819 310 A CB 1.352 20.695 19.000 0.572 0.000 1.080 310 A HN 0.395 nan 8.150 nan 0.000 0.476 311 P HA -0.117 nan 4.420 nan 0.000 0.219 311 P C 0.777 178.192 177.300 0.192 0.000 1.146 311 P CA 1.055 64.226 63.100 0.118 0.000 0.808 311 P CB 0.179 31.818 31.700 -0.102 0.000 0.779 312 L N -3.290 118.068 121.223 0.226 0.000 2.700 312 L HA 0.196 4.536 4.340 0.000 0.000 0.234 312 L C 0.633 177.652 176.870 0.248 0.000 1.156 312 L CA -0.792 54.176 54.840 0.213 0.000 0.946 312 L CB -0.598 41.568 42.059 0.178 0.000 1.216 312 L HN -0.063 nan 8.230 nan 0.000 0.493 313 Y N 2.209 122.628 120.300 0.197 0.000 2.721 313 Y HA 0.046 4.596 4.550 0.000 0.000 0.329 313 Y C 0.377 176.355 175.900 0.131 0.000 1.211 313 Y CA 0.283 58.496 58.100 0.189 0.000 1.512 313 Y CB 0.346 38.941 38.460 0.225 0.000 1.249 313 Y HN 0.047 nan 8.280 nan 0.000 0.549 314 M N 6.595 125.871 119.600 -0.540 0.000 2.157 314 M HA 0.213 4.693 4.480 0.000 0.000 0.354 314 M C -0.360 175.563 176.300 -0.629 0.000 1.170 314 M CA -0.213 54.843 55.300 -0.405 0.000 1.060 314 M CB 1.229 33.690 32.600 -0.231 0.000 1.615 314 M HN 0.673 nan 8.290 nan 0.000 0.460 315 E N 1.645 121.703 120.200 -0.236 0.000 2.277 315 E HA 0.320 4.670 4.350 0.000 0.000 0.274 315 E C -0.866 175.703 176.600 -0.052 0.000 1.022 315 E CA -0.404 55.965 56.400 -0.051 0.000 0.853 315 E CB 1.313 31.065 29.700 0.088 0.000 1.086 315 E HN 0.587 nan 8.360 nan 0.000 0.397 316 S N 2.530 118.228 115.700 -0.004 0.000 2.548 316 S HA 0.346 4.816 4.470 0.000 0.000 0.277 316 S C -0.127 174.471 174.600 -0.004 0.000 1.315 316 S CA -0.275 57.921 58.200 -0.007 0.000 1.050 316 S CB 0.720 63.928 63.200 0.014 0.000 0.918 316 S HN 0.422 nan 8.310 nan 0.000 0.497 317 R N 0.352 120.845 120.500 -0.012 0.000 2.962 317 R HA 0.658 4.998 4.340 0.000 0.000 0.256 317 R C -0.703 175.591 176.300 -0.009 0.000 1.199 317 R CA -1.082 55.011 56.100 -0.011 0.000 1.012 317 R CB 0.744 31.033 30.300 -0.019 0.000 1.289 317 R HN 0.631 nan 8.270 nan 0.000 0.462 318 A N 1.027 123.842 122.820 -0.009 0.000 2.483 318 A HA 0.186 4.506 4.320 0.000 0.000 0.238 318 A C -0.436 177.144 177.584 -0.007 0.000 1.070 318 A CA 0.493 52.526 52.037 -0.007 0.000 0.770 318 A CB -0.207 18.789 19.000 -0.006 0.000 1.008 318 A HN 0.789 nan 8.150 nan 0.000 0.497 319 D N 0.038 120.435 120.400 -0.005 0.000 2.835 319 D HA -0.189 4.451 4.640 0.000 0.000 0.230 319 D C 0.287 176.584 176.300 -0.005 0.000 1.130 319 D CA 1.425 55.422 54.000 -0.004 0.000 0.738 319 D CB -1.494 39.303 40.800 -0.004 0.000 1.090 319 D HN 0.848 nan 8.370 nan 0.000 0.433 320 R N -1.981 118.515 120.500 -0.006 0.000 3.641 320 R HA -0.240 4.100 4.340 0.000 0.000 0.286 320 R C -0.266 176.028 176.300 -0.011 0.000 1.153 320 R CA 1.097 57.193 56.100 -0.007 0.000 0.775 320 R CB -1.515 28.783 30.300 -0.005 0.000 1.215 320 R HN 0.356 nan 8.270 nan 0.000 0.474 321 K N 1.134 121.526 120.400 -0.014 0.000 2.206 321 K HA 0.408 4.728 4.320 0.000 0.000 0.264 321 K C 0.186 176.768 176.600 -0.029 0.000 0.967 321 K CA -0.647 55.629 56.287 -0.018 0.000 0.844 321 K CB 1.516 34.007 32.500 -0.016 0.000 1.099 321 K HN -0.018 nan 8.250 nan 0.000 0.441 322 L N 1.646 122.847 121.223 -0.037 0.000 2.399 322 L HA 0.522 4.862 4.340 0.000 0.000 0.266 322 L C -0.038 176.792 176.870 -0.066 0.000 1.114 322 L CA -0.548 54.256 54.840 -0.060 0.000 0.804 322 L CB 1.378 43.395 42.059 -0.070 0.000 1.146 322 L HN 0.692 nan 8.230 nan 0.000 0.451 323 A N 1.816 124.583 122.820 -0.088 0.000 2.446 323 A HA 0.299 4.619 4.320 0.000 0.000 0.282 323 A C -0.599 176.921 177.584 -0.107 0.000 1.102 323 A CA -0.545 51.427 52.037 -0.108 0.000 0.737 323 A CB 0.974 19.914 19.000 -0.100 0.000 1.212 323 A HN 0.721 nan 8.150 nan 0.000 0.434 324 E N 2.056 122.187 120.200 -0.114 0.000 2.292 324 E HA 0.249 4.599 4.350 0.000 0.000 0.265 324 E C 0.591 177.179 176.600 -0.020 0.000 1.093 324 E CA 0.531 56.912 56.400 -0.031 0.000 0.922 324 E CB 0.472 30.214 29.700 0.070 0.000 1.001 324 E HN 0.835 nan 8.360 nan 0.000 0.444 325 V N 1.296 121.257 119.914 0.078 0.000 3.368 325 V HA 0.453 4.573 4.120 0.000 0.000 0.255 325 V C 0.631 176.866 176.094 0.236 0.000 1.466 325 V CA 0.429 62.800 62.300 0.118 0.000 1.095 325 V CB -0.049 31.815 31.823 0.068 0.000 0.899 325 V HN 0.846 nan 8.190 nan 0.000 0.440 326 G N 0.805 109.791 108.800 0.309 0.000 2.690 326 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 326 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 326 G C -0.699 174.454 174.900 0.421 0.000 1.277 326 G CA -0.092 45.238 45.100 0.384 0.000 0.799 326 G HN 0.950 nan 8.290 nan 0.000 0.613 327 R N -0.791 119.930 120.500 0.367 0.000 2.680 327 R HA 0.732 5.072 4.340 0.000 0.000 0.269 327 R C -1.306 175.079 176.300 0.141 0.000 1.026 327 R CA -0.805 55.395 56.100 0.166 0.000 0.889 327 R CB 2.119 32.216 30.300 -0.339 0.000 1.241 327 R HN 0.915 nan 8.270 nan 0.000 0.463 328 V N 3.069 123.006 119.914 0.038 0.000 2.680 328 V HA 0.525 4.645 4.120 0.000 0.000 0.309 328 V C -1.401 174.581 176.094 -0.186 0.000 1.052 328 V CA -0.691 61.610 62.300 0.001 0.000 0.908 328 V CB 1.851 33.650 31.823 -0.041 0.000 1.001 328 V HN 0.631 nan 8.190 nan 0.000 0.431 329 Y N 3.857 124.152 120.300 -0.009 0.000 2.352 329 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 329 Y C -0.256 175.569 175.900 -0.125 0.000 0.992 329 Y CA -0.864 57.184 58.100 -0.086 0.000 1.100 329 Y CB 1.800 40.315 38.460 0.092 0.000 1.192 329 Y HN 0.495 nan 8.280 nan 0.000 0.458 330 L N 4.543 125.668 121.223 -0.164 0.000 2.296 330 L HA 0.628 4.968 4.340 0.000 0.000 0.286 330 L C -1.805 174.903 176.870 -0.270 0.000 1.023 330 L CA -0.720 54.063 54.840 -0.095 0.000 0.812 330 L CB 0.151 42.160 42.059 -0.083 0.000 1.223 330 L HN 0.399 nan 8.230 nan 0.000 0.421 331 F N 5.876 125.889 119.950 0.104 0.000 2.445 331 F HA 0.468 4.995 4.527 0.000 0.000 0.348 331 F C -0.289 175.577 175.800 0.110 0.000 1.125 331 F CA -0.597 57.463 58.000 0.100 0.000 0.983 331 F CB 1.096 40.156 39.000 0.099 0.000 1.198 331 F HN 0.220 nan 8.300 nan 0.000 0.436 332 L N 3.301 124.646 121.223 0.203 0.000 2.349 332 L HA 0.306 4.646 4.340 0.000 0.000 0.275 332 L C 0.312 177.286 176.870 0.173 0.000 1.115 332 L CA -0.432 54.504 54.840 0.160 0.000 0.820 332 L CB 1.053 43.163 42.059 0.086 0.000 1.135 332 L HN 0.604 nan 8.230 nan 0.000 0.445 333 Q N 5.651 125.555 119.800 0.173 0.000 2.295 333 Q HA 0.289 4.629 4.340 0.000 0.000 0.259 333 Q C -2.228 173.831 176.000 0.099 0.000 0.976 333 Q CA -1.660 54.241 55.803 0.164 0.000 0.923 333 Q CB 1.230 30.070 28.738 0.171 0.000 1.185 333 Q HN 0.321 nan 8.270 nan 0.000 0.410 334 P HA 0.191 nan 4.420 nan 0.000 0.276 334 P C -0.882 176.458 177.300 0.066 0.000 1.261 334 P CA -0.304 62.824 63.100 0.047 0.000 0.800 334 P CB 1.050 32.758 31.700 0.014 0.000 1.066 335 R N -0.345 120.178 120.500 0.039 0.000 2.615 335 R HA 0.510 4.850 4.340 0.000 0.000 0.270 335 R C 0.921 177.324 176.300 0.170 0.000 1.081 335 R CA 0.590 56.731 56.100 0.069 0.000 1.154 335 R CB -0.273 30.048 30.300 0.035 0.000 1.063 335 R HN 0.897 nan 8.270 nan 0.000 0.519 336 G N 1.619 110.516 108.800 0.162 0.000 2.584 336 G HA2 -0.209 3.751 3.960 0.000 0.000 0.229 336 G HA3 -0.209 3.751 3.960 0.000 0.000 0.229 336 G C -1.946 173.049 174.900 0.158 0.000 1.320 336 G CA -0.405 44.814 45.100 0.200 0.000 0.891 336 G HN 0.562 nan 8.290 nan 0.000 0.573 337 P HA 0.224 nan 4.420 nan 0.000 0.258 337 P C 0.240 177.538 177.300 -0.004 0.000 1.416 337 P CA 0.101 63.206 63.100 0.007 0.000 0.927 337 P CB -0.187 31.478 31.700 -0.059 0.000 1.444 338 H N 0.813 119.927 119.070 0.073 0.000 2.690 338 H HA 0.425 4.981 4.556 0.000 0.000 0.365 338 H C 0.927 176.289 175.328 0.057 0.000 1.142 338 H CA 0.104 56.189 56.048 0.061 0.000 1.417 338 H CB 0.514 30.300 29.762 0.040 0.000 1.446 338 H HN 0.113 nan 8.280 nan 0.000 0.599 339 A N 2.420 125.316 122.820 0.126 0.000 2.287 339 A HA 0.375 4.695 4.320 0.000 0.000 0.273 339 A C -0.378 177.098 177.584 -0.181 0.000 1.091 339 A CA -0.634 51.325 52.037 -0.131 0.000 0.817 339 A CB 0.274 19.237 19.000 -0.061 0.000 1.069 339 A HN 0.483 nan 8.150 nan 0.000 0.492 340 L N 0.680 121.647 121.223 -0.426 0.000 2.467 340 L HA 0.442 4.782 4.340 0.000 0.000 0.270 340 L C 1.230 178.078 176.870 -0.038 0.000 1.205 340 L CA 1.543 56.296 54.840 -0.145 0.000 0.828 340 L CB 0.521 42.488 42.059 -0.153 0.000 1.101 340 L HN 0.904 nan 8.230 nan 0.000 0.479 341 G N -0.019 108.833 108.800 0.086 0.000 3.175 341 G HA2 0.701 4.661 3.960 0.000 0.000 0.153 341 G HA3 0.701 4.661 3.960 0.000 0.000 0.153 341 G C -0.806 174.213 174.900 0.197 0.000 1.216 341 G CA -0.073 45.088 45.100 0.103 0.000 0.943 341 G HN 0.857 nan 8.290 nan 0.000 0.611 342 A N 0.011 122.912 122.820 0.136 0.000 2.346 342 A HA 0.632 4.952 4.320 0.000 0.000 0.252 342 A C -2.217 175.391 177.584 0.040 0.000 1.089 342 A CA -0.692 51.421 52.037 0.128 0.000 0.797 342 A CB -0.455 18.581 19.000 0.059 0.000 1.047 342 A HN 0.360 nan 8.150 nan 0.000 0.494 343 P HA 0.149 nan 4.420 nan 0.000 0.267 343 P C 0.354 177.518 177.300 -0.227 0.000 1.205 343 P CA 0.202 63.023 63.100 -0.466 0.000 0.765 343 P CB 0.804 32.294 31.700 -0.349 0.000 0.828 344 S N 1.650 117.221 115.700 -0.214 0.000 2.461 344 S HA 0.066 4.536 4.470 0.000 0.000 0.228 344 S C 0.505 175.030 174.600 -0.125 0.000 1.005 344 S CA 0.559 58.691 58.200 -0.114 0.000 0.942 344 S CB -0.301 62.860 63.200 -0.064 0.000 0.776 344 S HN 0.393 nan 8.310 nan 0.000 0.514 345 L N 0.485 121.601 121.223 -0.177 0.000 2.592 345 L HA 0.465 4.805 4.340 0.000 0.000 0.258 345 L C -2.161 174.567 176.870 -0.236 0.000 0.926 345 L CA -0.405 54.332 54.840 -0.173 0.000 0.885 345 L CB 1.374 43.345 42.059 -0.147 0.000 1.380 345 L HN -0.009 nan 8.230 nan 0.000 0.415 346 L N 5.793 126.868 121.223 -0.247 0.000 2.318 346 L HA 0.529 4.869 4.340 0.000 0.000 0.277 346 L C -0.868 175.824 176.870 -0.297 0.000 1.008 346 L CA -0.541 54.088 54.840 -0.352 0.000 0.846 346 L CB 1.379 43.218 42.059 -0.366 0.000 1.220 346 L HN 0.470 nan 8.230 nan 0.000 0.423 347 L N 3.332 124.381 121.223 -0.291 0.000 2.276 347 L HA 0.528 4.868 4.340 0.000 0.000 0.286 347 L C 0.013 176.767 176.870 -0.194 0.000 1.061 347 L CA -0.108 54.586 54.840 -0.244 0.000 0.807 347 L CB 1.402 43.292 42.059 -0.282 0.000 1.177 347 L HN 0.537 nan 8.230 nan 0.000 0.429 348 T N 1.428 115.789 114.554 -0.321 0.000 2.863 348 T HA 0.468 4.818 4.350 0.000 0.000 0.285 348 T C 0.432 174.800 174.700 -0.554 0.000 1.009 348 T CA -0.566 61.354 62.100 -0.300 0.000 0.989 348 T CB 1.889 70.668 68.868 -0.149 0.000 1.004 348 T HN 0.726 nan 8.240 nan 0.000 0.455 349 G N 0.741 109.256 108.800 -0.476 0.000 2.667 349 G HA2 0.380 4.340 3.960 0.000 0.000 0.250 349 G HA3 0.380 4.340 3.960 0.000 0.000 0.250 349 G C 1.024 175.819 174.900 -0.175 0.000 1.212 349 G CA 0.215 45.068 45.100 -0.411 0.000 0.874 349 G HN 0.820 nan 8.290 nan 0.000 0.561 350 T N -2.790 111.702 114.554 -0.105 0.000 3.056 350 T HA 0.154 4.504 4.350 0.000 0.000 0.243 350 T C 1.013 175.705 174.700 -0.014 0.000 0.995 350 T CA 0.204 62.273 62.100 -0.053 0.000 1.091 350 T CB -0.077 68.763 68.868 -0.046 0.000 0.990 350 T HN 0.444 nan 8.240 nan 0.000 0.464 351 Q N 1.523 121.337 119.800 0.022 0.000 2.314 351 Q HA 0.499 4.839 4.340 0.000 0.000 0.258 351 Q C -0.633 175.379 176.000 0.020 0.000 0.954 351 Q CA -0.730 55.095 55.803 0.038 0.000 0.890 351 Q CB 0.799 29.590 28.738 0.089 0.000 1.210 351 Q HN 0.467 nan 8.270 nan 0.000 0.410 352 L N 5.218 126.412 121.223 -0.049 0.000 2.453 352 L HA 0.090 4.430 4.340 0.000 0.000 0.272 352 L C -0.664 176.142 176.870 -0.107 0.000 1.182 352 L CA 0.758 55.465 54.840 -0.221 0.000 0.858 352 L CB -0.219 41.603 42.059 -0.394 0.000 1.120 352 L HN 0.804 nan 8.230 nan 0.000 0.474 353 Y N 1.737 122.085 120.300 0.080 0.000 4.409 353 Y HA -0.238 4.312 4.550 0.000 0.000 0.228 353 Y C 1.626 177.612 175.900 0.143 0.000 1.108 353 Y CA 0.893 59.038 58.100 0.075 0.000 1.955 353 Y CB -2.236 36.240 38.460 0.026 0.000 1.615 353 Y HN 0.690 nan 8.280 nan 0.000 0.665 354 G N -0.137 108.828 108.800 0.276 0.000 2.464 354 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 354 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 354 G C 0.864 175.972 174.900 0.347 0.000 1.138 354 G CA 0.338 45.627 45.100 0.315 0.000 0.793 354 G HN 0.442 nan 8.290 nan 0.000 0.539 355 R N -1.401 119.279 120.500 0.301 0.000 3.332 355 R HA -0.183 4.157 4.340 0.000 0.000 0.263 355 R C -0.298 176.142 176.300 0.233 0.000 1.053 355 R CA 0.261 56.512 56.100 0.252 0.000 0.705 355 R CB -2.554 27.904 30.300 0.264 0.000 1.166 355 R HN 0.376 nan 8.270 nan 0.000 0.427 356 F N 1.117 121.147 119.950 0.133 0.000 2.608 356 F HA 0.238 4.765 4.527 0.000 0.000 0.380 356 F C 1.556 177.411 175.800 0.092 0.000 1.083 356 F CA 1.902 59.970 58.000 0.112 0.000 1.266 356 F CB 0.629 39.695 39.000 0.110 0.000 1.076 356 F HN 0.431 nan 8.300 nan 0.000 0.574 357 G N 3.064 111.512 108.800 -0.586 0.000 2.176 357 G HA2 -0.343 3.617 3.960 0.000 0.000 0.232 357 G HA3 -0.343 3.617 3.960 0.000 0.000 0.232 357 G C 1.163 175.977 174.900 -0.143 0.000 0.986 357 G CA 0.530 45.401 45.100 -0.381 0.000 0.643 357 G HN 0.968 nan 8.290 nan 0.000 0.522 358 S N -0.387 115.243 115.700 -0.117 0.000 2.400 358 S HA 0.412 4.882 4.470 0.000 0.000 0.232 358 S C 1.241 175.828 174.600 -0.022 0.000 1.025 358 S CA 2.150 60.298 58.200 -0.086 0.000 0.993 358 S CB -0.149 63.013 63.200 -0.064 0.000 0.808 358 S HN 2.022 nan 8.310 nan 0.000 0.478 359 A N 0.054 122.806 122.820 -0.112 0.000 2.486 359 A HA 0.742 5.062 4.320 0.000 0.000 0.300 359 A C -1.206 176.302 177.584 -0.127 0.000 1.048 359 A CA -0.709 51.250 52.037 -0.130 0.000 0.696 359 A CB 1.181 20.071 19.000 -0.184 0.000 1.278 359 A HN 0.371 nan 8.150 nan 0.000 0.405 360 I N 1.414 121.927 120.570 -0.095 0.000 2.478 360 I HA 0.592 4.762 4.170 0.000 0.000 0.287 360 I C 0.065 176.160 176.117 -0.038 0.000 1.042 360 I CA -0.506 60.753 61.300 -0.069 0.000 1.067 360 I CB 2.089 40.054 38.000 -0.058 0.000 1.233 360 I HN 0.761 nan 8.210 nan 0.000 0.431 361 A N 7.695 130.506 122.820 -0.015 0.000 2.319 361 A HA 0.826 5.146 4.320 0.000 0.000 0.310 361 A C -2.774 174.831 177.584 0.036 0.000 1.152 361 A CA -1.699 50.343 52.037 0.009 0.000 0.783 361 A CB 0.986 19.991 19.000 0.008 0.000 1.184 361 A HN 0.330 nan 8.150 nan 0.000 0.474 362 P HA 0.192 nan 4.420 nan 0.000 0.267 362 P C 0.303 177.640 177.300 0.061 0.000 1.205 362 P CA 0.115 63.247 63.100 0.054 0.000 0.765 362 P CB 0.586 32.313 31.700 0.045 0.000 0.828 363 L N 1.982 123.242 121.223 0.062 0.000 2.585 363 L HA 0.264 4.604 4.340 0.000 0.000 0.226 363 L C 1.415 178.307 176.870 0.037 0.000 1.113 363 L CA 0.338 55.212 54.840 0.057 0.000 0.876 363 L CB -0.680 41.415 42.059 0.061 0.000 1.072 363 L HN 0.665 nan 8.230 nan 0.000 0.468 364 G N 0.882 109.705 108.800 0.037 0.000 2.598 364 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 364 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 364 G C -0.486 174.432 174.900 0.029 0.000 1.302 364 G CA -0.165 44.947 45.100 0.021 0.000 0.903 364 G HN 0.224 nan 8.290 nan 0.000 0.575 365 D N 0.579 120.981 120.400 0.003 0.000 2.422 365 D HA 0.408 5.048 4.640 0.000 0.000 0.227 365 D C 1.489 177.791 176.300 0.004 0.000 1.190 365 D CA -0.430 53.575 54.000 0.008 0.000 0.905 365 D CB 0.929 41.712 40.800 -0.027 0.000 1.034 365 D HN 0.380 nan 8.370 nan 0.000 0.507 366 L N 3.656 124.908 121.223 0.049 0.000 2.027 366 L HA -0.073 4.267 4.340 0.000 0.000 0.206 366 L C 1.398 178.345 176.870 0.129 0.000 1.074 366 L CA 1.718 56.607 54.840 0.083 0.000 0.745 366 L CB -0.062 42.048 42.059 0.085 0.000 0.898 366 L HN 0.387 nan 8.230 nan 0.000 0.433 367 D N -1.961 118.504 120.400 0.107 0.000 2.363 367 D HA 0.007 4.647 4.640 0.000 0.000 0.214 367 D C 0.636 176.986 176.300 0.083 0.000 1.093 367 D CA -0.231 53.851 54.000 0.136 0.000 0.837 367 D CB -0.192 40.674 40.800 0.111 0.000 0.948 367 D HN 0.281 nan 8.370 nan 0.000 0.507 368 R N 0.359 120.862 120.500 0.005 0.000 3.641 368 R HA -0.155 4.185 4.340 0.000 0.000 0.286 368 R C -0.190 176.095 176.300 -0.024 0.000 1.153 368 R CA 1.105 57.168 56.100 -0.061 0.000 0.775 368 R CB -1.920 28.291 30.300 -0.148 0.000 1.215 368 R HN 0.389 nan 8.270 nan 0.000 0.474 369 D N -0.684 119.728 120.400 0.020 0.000 2.328 369 D HA 0.122 4.762 4.640 0.000 0.000 0.221 369 D C 1.287 177.557 176.300 -0.050 0.000 1.072 369 D CA 0.704 54.725 54.000 0.034 0.000 0.850 369 D CB 0.270 41.139 40.800 0.116 0.000 0.922 369 D HN 0.428 nan 8.370 nan 0.000 0.516 370 G N -0.651 108.072 108.800 -0.128 0.000 2.176 370 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 370 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 370 G C -0.358 174.252 174.900 -0.484 0.000 0.986 370 G CA -0.079 44.828 45.100 -0.322 0.000 0.643 370 G HN 0.391 nan 8.290 nan 0.000 0.522 371 Y N 1.025 121.329 120.300 0.006 0.000 2.350 371 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 371 Y C 0.374 176.287 175.900 0.022 0.000 0.961 371 Y CA -1.283 56.827 58.100 0.016 0.000 1.100 371 Y CB 1.275 39.750 38.460 0.024 0.000 1.179 371 Y HN 0.005 nan 8.280 nan 0.000 0.454 372 N N 3.281 122.081 118.700 0.168 0.000 2.482 372 N HA 0.104 4.844 4.740 0.000 0.000 0.260 372 N C -0.847 174.740 175.510 0.128 0.000 1.236 372 N CA 0.202 53.321 53.050 0.115 0.000 0.938 372 N CB 0.732 39.275 38.487 0.094 0.000 1.128 372 N HN 0.648 nan 8.380 nan 0.000 0.448 373 D N 0.339 120.802 120.400 0.105 0.000 2.497 373 D HA 0.569 5.209 4.640 0.000 0.000 0.243 373 D C 0.321 176.685 176.300 0.105 0.000 1.039 373 D CA -0.373 53.694 54.000 0.112 0.000 1.052 373 D CB 1.927 42.788 40.800 0.103 0.000 1.344 373 D HN 0.466 nan 8.370 nan 0.000 0.553 374 I N -3.400 117.248 120.570 0.131 0.000 3.074 374 I HA 0.825 4.995 4.170 0.000 0.000 0.310 374 I C -1.495 174.708 176.117 0.143 0.000 1.153 374 I CA -1.174 60.201 61.300 0.125 0.000 0.993 374 I CB 2.369 40.442 38.000 0.123 0.000 1.237 374 I HN 0.360 nan 8.210 nan 0.000 0.443 375 A N 3.701 126.581 122.820 0.099 0.000 2.343 375 A HA 0.807 5.127 4.320 0.000 0.000 0.316 375 A C -1.063 176.556 177.584 0.058 0.000 1.104 375 A CA -0.615 51.468 52.037 0.076 0.000 0.768 375 A CB 1.667 20.674 19.000 0.013 0.000 1.213 375 A HN 0.553 nan 8.150 nan 0.000 0.456 376 V N 1.684 121.654 119.914 0.093 0.000 2.495 376 V HA 0.693 4.813 4.120 0.000 0.000 0.298 376 V C 0.495 176.544 176.094 -0.074 0.000 1.031 376 V CA -0.404 61.869 62.300 -0.045 0.000 0.871 376 V CB 1.547 33.304 31.823 -0.110 0.000 0.988 376 V HN 1.208 nan 8.190 nan 0.000 0.432 377 A N 3.626 126.356 122.820 -0.150 0.000 2.301 377 A HA 0.847 5.167 4.320 0.000 0.000 0.312 377 A C 0.260 177.820 177.584 -0.041 0.000 1.182 377 A CA -0.149 51.832 52.037 -0.093 0.000 0.826 377 A CB 1.057 19.980 19.000 -0.129 0.000 1.134 377 A HN 1.423 nan 8.150 nan 0.000 0.501 378 A N 4.377 127.254 122.820 0.096 0.000 2.978 378 A HA 0.646 4.966 4.320 0.000 0.000 0.341 378 A C -2.063 175.619 177.584 0.163 0.000 1.105 378 A CA -1.302 50.851 52.037 0.193 0.000 0.819 378 A CB 0.358 19.559 19.000 0.335 0.000 1.080 378 A HN 0.474 nan 8.150 nan 0.000 0.476 379 P HA -0.155 nan 4.420 nan 0.000 0.218 379 P C 0.004 177.095 177.300 -0.348 0.000 1.146 379 P CA 1.725 64.755 63.100 -0.117 0.000 0.813 379 P CB -0.056 31.560 31.700 -0.140 0.000 0.778 380 Y N -2.145 118.268 120.300 0.189 0.000 2.716 380 Y HA 0.460 5.010 4.550 0.000 0.000 0.260 380 Y C 1.456 177.459 175.900 0.171 0.000 1.141 380 Y CA -0.709 57.493 58.100 0.170 0.000 1.168 380 Y CB 0.135 38.690 38.460 0.158 0.000 1.189 380 Y HN -0.172 nan 8.280 nan 0.000 0.549 381 G N -0.394 108.560 108.800 0.257 0.000 2.557 381 G HA2 0.579 4.539 3.960 0.000 0.000 0.302 381 G HA3 0.579 4.539 3.960 0.000 0.000 0.302 381 G C 0.178 175.178 174.900 0.167 0.000 1.311 381 G CA -0.191 45.039 45.100 0.216 0.000 1.030 381 G HN 0.532 nan 8.290 nan 0.000 0.509 382 G N -1.271 107.607 108.800 0.131 0.000 2.712 382 G HA2 -0.031 3.929 3.960 0.000 0.000 0.686 382 G HA3 -0.031 3.929 3.960 0.000 0.000 0.686 382 G C -1.570 173.378 174.900 0.079 0.000 1.321 382 G CA -0.043 45.113 45.100 0.093 0.000 0.813 382 G HN 0.543 nan 8.290 nan 0.000 0.599 383 P HA -0.113 nan 4.420 nan 0.000 0.216 383 P C 2.087 179.420 177.300 0.055 0.000 1.150 383 P CA 2.487 65.615 63.100 0.046 0.000 0.843 383 P CB -0.021 31.697 31.700 0.030 0.000 0.787 384 S N -2.343 113.390 115.700 0.055 0.000 2.496 384 S HA 0.209 4.679 4.470 0.000 0.000 0.224 384 S C 1.723 176.376 174.600 0.088 0.000 0.996 384 S CA 0.564 58.800 58.200 0.059 0.000 0.927 384 S CB -1.210 62.014 63.200 0.040 0.000 0.774 384 S HN 0.288 nan 8.310 nan 0.000 0.524 385 G N 1.819 110.687 108.800 0.113 0.000 2.143 385 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 385 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 385 G C 0.799 175.802 174.900 0.172 0.000 0.991 385 G CA 0.349 45.549 45.100 0.168 0.000 0.689 385 G HN 0.516 nan 8.290 nan 0.000 0.522 386 R N 0.175 120.744 120.500 0.115 0.000 2.276 386 R HA 0.394 4.734 4.340 0.000 0.000 0.196 386 R C 1.355 177.711 176.300 0.093 0.000 0.961 386 R CA 0.907 57.060 56.100 0.088 0.000 1.024 386 R CB 0.253 30.576 30.300 0.039 0.000 0.940 386 R HN 1.472 nan 8.270 nan 0.000 0.480 387 G N 0.670 109.548 108.800 0.130 0.000 2.428 387 G HA2 -0.105 3.855 3.960 0.000 0.000 0.681 387 G HA3 -0.105 3.855 3.960 0.000 0.000 0.681 387 G C -1.520 173.563 174.900 0.307 0.000 1.340 387 G CA -0.874 44.365 45.100 0.231 0.000 0.915 387 G HN 0.099 nan 8.290 nan 0.000 0.645 388 Q N -1.029 119.011 119.800 0.399 0.000 2.438 388 Q HA 0.582 4.922 4.340 0.000 0.000 0.272 388 Q C -1.478 174.697 176.000 0.291 0.000 0.994 388 Q CA -0.856 55.150 55.803 0.338 0.000 0.887 388 Q CB 2.738 31.602 28.738 0.210 0.000 1.432 388 Q HN 0.965 nan 8.270 nan 0.000 0.392 389 V N 3.695 123.763 119.914 0.256 0.000 2.487 389 V HA 0.538 4.658 4.120 0.000 0.000 0.298 389 V C -1.029 175.093 176.094 0.047 0.000 1.028 389 V CA -0.709 61.643 62.300 0.085 0.000 0.860 389 V CB 1.574 33.368 31.823 -0.049 0.000 0.991 389 V HN 0.608 nan 8.190 nan 0.000 0.427 390 L N 5.164 126.420 121.223 0.055 0.000 2.322 390 L HA 0.599 4.939 4.340 0.000 0.000 0.281 390 L C -0.168 176.596 176.870 -0.177 0.000 1.014 390 L CA -0.288 54.504 54.840 -0.081 0.000 0.815 390 L CB 1.931 43.979 42.059 -0.019 0.000 1.247 390 L HN 0.391 nan 8.230 nan 0.000 0.421 391 V N 3.873 123.614 119.914 -0.287 0.000 2.383 391 V HA 0.402 4.522 4.120 0.000 0.000 0.275 391 V C -0.463 175.419 176.094 -0.352 0.000 1.036 391 V CA -0.309 61.878 62.300 -0.189 0.000 0.889 391 V CB 0.721 32.482 31.823 -0.102 0.000 0.985 391 V HN 0.393 nan 8.190 nan 0.000 0.459 392 F N 4.935 124.914 119.950 0.048 0.000 2.444 392 F HA 0.578 5.105 4.527 0.000 0.000 0.342 392 F C 0.134 175.956 175.800 0.037 0.000 1.121 392 F CA -0.604 57.423 58.000 0.045 0.000 0.997 392 F CB 1.451 40.485 39.000 0.056 0.000 1.130 392 F HN 0.212 nan 8.300 nan 0.000 0.454 393 L N 2.952 124.284 121.223 0.182 0.000 2.334 393 L HA 0.571 4.911 4.340 0.000 0.000 0.277 393 L C 0.810 177.739 176.870 0.098 0.000 1.075 393 L CA -0.664 54.248 54.840 0.120 0.000 0.804 393 L CB 1.003 43.109 42.059 0.080 0.000 1.174 393 L HN 0.754 nan 8.230 nan 0.000 0.438 394 G N 1.774 110.628 108.800 0.091 0.000 2.507 394 G HA2 0.539 4.499 3.960 0.000 0.000 0.271 394 G HA3 0.539 4.499 3.960 0.000 0.000 0.271 394 G C -0.816 173.993 174.900 -0.152 0.000 1.189 394 G CA -0.207 44.914 45.100 0.035 0.000 0.859 394 G HN 0.726 nan 8.290 nan 0.000 0.542 395 Q N -1.762 117.807 119.800 -0.384 0.000 2.685 395 Q HA 0.447 4.787 4.340 0.000 0.000 0.301 395 Q C 0.866 176.393 176.000 -0.789 0.000 0.924 395 Q CA -0.212 55.062 55.803 -0.880 0.000 0.755 395 Q CB 0.812 29.297 28.738 -0.422 0.000 1.470 395 Q HN 0.572 nan 8.270 nan 0.000 0.434 396 S N -0.416 114.838 115.700 -0.743 0.000 2.400 396 S HA -0.203 4.267 4.470 0.000 0.000 0.232 396 S C 1.062 175.602 174.600 -0.100 0.000 1.025 396 S CA 1.703 59.780 58.200 -0.206 0.000 0.993 396 S CB -0.391 62.791 63.200 -0.030 0.000 0.808 396 S HN 0.638 nan 8.310 nan 0.000 0.478 397 E N 0.982 121.106 120.200 -0.127 0.000 2.371 397 E HA 0.334 4.684 4.350 0.000 0.000 0.194 397 E C 1.401 177.965 176.600 -0.060 0.000 1.012 397 E CA 0.349 56.706 56.400 -0.071 0.000 0.860 397 E CB 0.087 29.746 29.700 -0.067 0.000 0.811 397 E HN 0.708 nan 8.360 nan 0.000 0.502 398 G N 0.173 108.924 108.800 -0.081 0.000 1.800 398 G HA2 -0.040 3.920 3.960 0.000 0.000 0.054 398 G HA3 -0.040 3.920 3.960 0.000 0.000 0.054 398 G C -0.955 173.915 174.900 -0.051 0.000 0.844 398 G CA -0.747 44.326 45.100 -0.045 0.000 1.105 398 G HN 0.037 nan 8.290 nan 0.000 0.327 399 L N 0.584 121.780 121.223 -0.046 0.000 2.350 399 L HA 0.685 5.025 4.340 0.000 0.000 0.260 399 L C 0.404 177.267 176.870 -0.011 0.000 1.015 399 L CA -1.004 53.825 54.840 -0.018 0.000 0.821 399 L CB 2.308 44.355 42.059 -0.020 0.000 1.370 399 L HN 0.387 nan 8.230 nan 0.000 0.416 400 R N 0.009 120.541 120.500 0.053 0.000 2.490 400 R HA 0.088 4.428 4.340 0.000 0.000 0.280 400 R C 0.995 177.365 176.300 0.117 0.000 1.077 400 R CA 0.021 56.167 56.100 0.076 0.000 1.065 400 R CB 1.208 31.570 30.300 0.104 0.000 1.003 400 R HN 0.641 nan 8.270 nan 0.000 0.470 401 S N 2.501 118.240 115.700 0.065 0.000 2.423 401 S HA -0.025 4.445 4.470 0.000 0.000 0.231 401 S C 0.391 175.088 174.600 0.162 0.000 1.014 401 S CA 1.099 59.327 58.200 0.047 0.000 0.965 401 S CB 0.269 63.473 63.200 0.006 0.000 0.785 401 S HN 0.439 nan 8.310 nan 0.000 0.495 402 R N 1.170 121.792 120.500 0.203 0.000 2.740 402 R HA 0.477 4.817 4.340 0.000 0.000 0.282 402 R C -2.843 173.543 176.300 0.143 0.000 0.969 402 R CA -2.356 53.866 56.100 0.205 0.000 0.918 402 R CB 1.477 31.821 30.300 0.074 0.000 1.175 402 R HN 0.185 nan 8.270 nan 0.000 0.464 403 P HA 0.002 nan 4.420 nan 0.000 0.276 403 P C 0.198 177.363 177.300 -0.225 0.000 1.230 403 P CA -0.117 62.668 63.100 -0.524 0.000 0.776 403 P CB 1.466 32.731 31.700 -0.724 0.000 0.888 404 S N 1.658 117.248 115.700 -0.183 0.000 2.461 404 S HA -0.057 4.413 4.470 0.000 0.000 0.228 404 S C 0.692 175.239 174.600 -0.089 0.000 1.005 404 S CA 0.374 58.521 58.200 -0.088 0.000 0.942 404 S CB -0.185 62.990 63.200 -0.041 0.000 0.776 404 S HN 0.680 nan 8.310 nan 0.000 0.514 405 Q N -0.403 119.317 119.800 -0.134 0.000 2.391 405 Q HA 0.576 4.916 4.340 0.000 0.000 0.279 405 Q C -2.417 173.512 176.000 -0.119 0.000 1.028 405 Q CA -0.718 55.028 55.803 -0.096 0.000 0.836 405 Q CB 2.379 31.079 28.738 -0.063 0.000 1.414 405 Q HN 0.154 nan 8.270 nan 0.000 0.397 406 V N 4.469 124.341 119.914 -0.070 0.000 2.419 406 V HA 0.363 4.483 4.120 0.000 0.000 0.287 406 V C -0.609 175.479 176.094 -0.010 0.000 1.017 406 V CA -0.555 61.718 62.300 -0.044 0.000 0.844 406 V CB 1.448 33.253 31.823 -0.030 0.000 1.011 406 V HN 0.700 nan 8.190 nan 0.000 0.429 407 L N 4.630 125.853 121.223 0.001 0.000 2.268 407 L HA 0.471 4.811 4.340 0.000 0.000 0.289 407 L C 0.071 176.999 176.870 0.095 0.000 1.064 407 L CA -0.256 54.600 54.840 0.027 0.000 0.824 407 L CB 0.501 42.504 42.059 -0.093 0.000 1.202 407 L HN 0.525 nan 8.230 nan 0.000 0.433 408 D N 1.680 122.084 120.400 0.007 0.000 2.304 408 D HA 0.045 4.685 4.640 0.000 0.000 0.247 408 D C 0.153 176.245 176.300 -0.348 0.000 1.089 408 D CA -0.025 53.930 54.000 -0.074 0.000 0.910 408 D CB 1.883 42.652 40.800 -0.052 0.000 1.199 408 D HN 0.359 nan 8.370 nan 0.000 0.426 409 S N 1.576 116.960 115.700 -0.525 0.000 2.516 409 S HA 0.108 4.578 4.470 0.000 0.000 0.282 409 S C -1.493 172.781 174.600 -0.543 0.000 1.286 409 S CA -1.093 56.528 58.200 -0.966 0.000 1.066 409 S CB 0.650 63.552 63.200 -0.497 0.000 0.884 409 S HN 0.268 nan 8.310 nan 0.000 0.491 410 P HA 0.197 nan 4.420 nan 0.000 0.255 410 P C -0.446 176.490 177.300 -0.607 0.000 1.248 410 P CA 0.067 62.838 63.100 -0.549 0.000 0.807 410 P CB -0.016 31.380 31.700 -0.507 0.000 1.150 411 F N 1.232 121.096 119.950 -0.145 0.000 2.450 411 F HA 0.500 5.027 4.527 0.000 0.000 0.328 411 F C -1.629 174.124 175.800 -0.078 0.000 1.068 411 F CA -2.799 55.140 58.000 -0.102 0.000 1.007 411 F CB -0.774 38.202 39.000 -0.039 0.000 1.251 411 F HN -0.263 nan 8.300 nan 0.000 0.492 412 P HA 0.169 nan 4.420 nan 0.000 0.293 412 P C -0.609 176.736 177.300 0.076 0.000 1.298 412 P CA -0.448 62.694 63.100 0.069 0.000 0.757 412 P CB 0.130 31.859 31.700 0.048 0.000 1.262 413 T N -0.436 114.154 114.554 0.060 0.000 2.932 413 T HA 0.356 4.706 4.350 0.000 0.000 0.312 413 T C 1.210 175.953 174.700 0.073 0.000 1.071 413 T CA 1.099 63.245 62.100 0.077 0.000 1.128 413 T CB -0.499 68.414 68.868 0.075 0.000 0.984 413 T HN 0.846 nan 8.240 nan 0.000 0.549 414 G N 1.364 110.228 108.800 0.106 0.000 2.143 414 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 414 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 414 G C 1.103 175.979 174.900 -0.039 0.000 0.991 414 G CA 0.779 45.940 45.100 0.101 0.000 0.689 414 G HN 1.017 nan 8.290 nan 0.000 0.522 415 S N -0.774 114.887 115.700 -0.065 0.000 2.436 415 S HA 0.412 4.882 4.470 0.000 0.000 0.228 415 S C 2.029 176.426 174.600 -0.338 0.000 1.014 415 S CA 1.597 59.707 58.200 -0.150 0.000 0.950 415 S CB -0.125 63.086 63.200 0.018 0.000 0.784 415 S HN 2.375 nan 8.310 nan 0.000 0.504 416 A N 0.120 122.716 122.820 -0.373 0.000 2.925 416 A HA -0.194 4.126 4.320 0.000 0.000 0.265 416 A C 0.146 177.628 177.584 -0.171 0.000 1.419 416 A CA 0.561 52.300 52.037 -0.496 0.000 0.807 416 A CB -2.989 15.489 19.000 -0.870 0.000 1.043 416 A HN 1.054 nan 8.150 nan 0.000 0.600 417 F N 0.544 120.409 119.950 -0.142 0.000 2.539 417 F HA 0.366 4.893 4.527 0.000 0.000 0.393 417 F C 1.411 177.239 175.800 0.046 0.000 1.032 417 F CA 1.630 59.664 58.000 0.056 0.000 1.120 417 F CB -0.202 38.919 39.000 0.203 0.000 1.014 417 F HN 1.455 nan 8.300 nan 0.000 0.546 418 G N 5.154 113.701 108.800 -0.422 0.000 2.253 418 G HA2 -0.358 3.602 3.960 0.000 0.000 0.209 418 G HA3 -0.358 3.602 3.960 0.000 0.000 0.209 418 G C 0.854 175.681 174.900 -0.121 0.000 0.997 418 G CA 0.072 44.949 45.100 -0.371 0.000 0.640 418 G HN 0.702 nan 8.290 nan 0.000 0.496 419 F N 3.096 122.955 119.950 -0.151 0.000 2.147 419 F HA 0.073 4.600 4.527 0.000 0.000 0.301 419 F C 1.590 177.321 175.800 -0.114 0.000 1.084 419 F CA 2.327 60.285 58.000 -0.070 0.000 1.268 419 F CB 0.099 39.120 39.000 0.035 0.000 1.009 419 F HN 0.459 nan 8.300 nan 0.000 0.486 420 S N 0.192 115.892 115.700 0.000 0.000 2.521 420 S HA 0.682 5.152 4.470 0.000 0.000 0.295 420 S C -1.219 173.315 174.600 -0.110 0.000 1.098 420 S CA -0.835 57.305 58.200 -0.101 0.000 0.999 420 S CB 2.504 65.681 63.200 -0.038 0.000 1.034 420 S HN 0.042 nan 8.310 nan 0.000 0.483 421 L N 1.878 123.030 121.223 -0.119 0.000 2.455 421 L HA 0.785 5.125 4.340 0.000 0.000 0.264 421 L C -0.583 176.248 176.870 -0.065 0.000 0.968 421 L CA -0.305 54.478 54.840 -0.096 0.000 0.827 421 L CB 2.328 44.325 42.059 -0.102 0.000 1.317 421 L HN 0.921 nan 8.230 nan 0.000 0.407 422 R N 0.984 121.462 120.500 -0.037 0.000 2.626 422 R HA 0.878 5.218 4.340 0.000 0.000 0.274 422 R C -0.689 175.747 176.300 0.228 0.000 1.031 422 R CA -0.079 56.038 56.100 0.028 0.000 0.898 422 R CB 2.123 32.345 30.300 -0.129 0.000 1.222 422 R HN 0.779 nan 8.270 nan 0.000 0.455 423 G N 0.287 109.288 108.800 0.336 0.000 2.815 423 G HA2 0.553 4.513 3.960 0.000 0.000 0.305 423 G HA3 0.553 4.513 3.960 0.000 0.000 0.305 423 G C -0.680 174.323 174.900 0.170 0.000 1.277 423 G CA -0.013 45.281 45.100 0.324 0.000 0.795 423 G HN 1.311 nan 8.290 nan 0.000 0.528 424 A N -2.371 120.460 122.820 0.018 0.000 2.945 424 A HA 0.047 4.367 4.320 0.000 0.000 0.251 424 A C 0.083 177.556 177.584 -0.186 0.000 1.355 424 A CA 1.079 53.086 52.037 -0.049 0.000 0.905 424 A CB -2.066 16.940 19.000 0.009 0.000 1.104 424 A HN 1.822 nan 8.150 nan 0.000 0.733 425 V N 0.298 119.962 119.914 -0.417 0.000 2.686 425 V HA 0.518 4.638 4.120 0.000 0.000 0.306 425 V C -0.428 175.327 176.094 -0.565 0.000 1.065 425 V CA -0.295 61.629 62.300 -0.627 0.000 0.894 425 V CB 1.988 33.090 31.823 -1.200 0.000 1.004 425 V HN 0.465 nan 8.190 nan 0.000 0.424 426 D N 3.358 123.542 120.400 -0.360 0.000 2.422 426 D HA 0.231 4.871 4.640 0.000 0.000 0.227 426 D C 0.734 176.854 176.300 -0.301 0.000 1.190 426 D CA 0.101 53.945 54.000 -0.259 0.000 0.905 426 D CB 0.986 41.693 40.800 -0.155 0.000 1.034 426 D HN 0.562 nan 8.370 nan 0.000 0.507 427 I N 2.491 122.836 120.570 -0.376 0.000 2.406 427 I HA -0.128 4.042 4.170 0.000 0.000 0.249 427 I C 1.001 176.787 176.117 -0.552 0.000 1.122 427 I CA 0.803 61.833 61.300 -0.450 0.000 1.431 427 I CB 0.374 38.064 38.000 -0.516 0.000 1.087 427 I HN 0.314 nan 8.210 nan 0.000 0.424 428 D N -1.000 119.102 120.400 -0.498 0.000 2.368 428 D HA -0.047 4.593 4.640 0.000 0.000 0.218 428 D C 0.387 176.658 176.300 -0.049 0.000 1.112 428 D CA -0.004 53.841 54.000 -0.259 0.000 0.834 428 D CB -0.371 40.368 40.800 -0.101 0.000 0.953 428 D HN 0.248 nan 8.370 nan 0.000 0.505 429 D N 1.345 121.696 120.400 -0.082 0.000 2.699 429 D HA -0.214 4.426 4.640 0.000 0.000 0.239 429 D C 0.070 176.378 176.300 0.013 0.000 1.136 429 D CA 0.955 54.937 54.000 -0.029 0.000 0.668 429 D CB -1.511 39.286 40.800 -0.004 0.000 1.060 429 D HN 0.499 nan 8.370 nan 0.000 0.429 430 N N -0.030 118.687 118.700 0.029 0.000 2.214 430 N HA 0.241 4.981 4.740 0.000 0.000 0.214 430 N C 1.509 177.124 175.510 0.175 0.000 1.132 430 N CA 0.765 53.864 53.050 0.082 0.000 0.856 430 N CB 0.344 38.869 38.487 0.064 0.000 1.020 430 N HN 0.517 nan 8.380 nan 0.000 0.509 431 G N -0.440 108.421 108.800 0.101 0.000 2.176 431 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 431 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 431 G C -0.794 174.073 174.900 -0.054 0.000 0.979 431 G CA 0.277 45.399 45.100 0.037 0.000 0.641 431 G HN 0.402 nan 8.290 nan 0.000 0.530 432 Y N 0.500 120.766 120.300 -0.056 0.000 2.376 432 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 432 Y C -2.213 173.640 175.900 -0.079 0.000 0.965 432 Y CA -2.603 55.466 58.100 -0.052 0.000 1.078 432 Y CB 2.169 40.610 38.460 -0.031 0.000 1.193 432 Y HN -0.073 nan 8.280 nan 0.000 0.452 433 P HA 0.085 nan 4.420 nan 0.000 0.271 433 P C -0.813 176.485 177.300 -0.003 0.000 1.216 433 P CA 0.138 63.212 63.100 -0.043 0.000 0.776 433 P CB 0.947 32.620 31.700 -0.044 0.000 0.881 434 D N 1.260 121.624 120.400 -0.060 0.000 2.449 434 D HA 0.537 5.177 4.640 0.000 0.000 0.250 434 D C -0.728 175.649 176.300 0.128 0.000 1.050 434 D CA -0.187 53.826 54.000 0.022 0.000 1.024 434 D CB 1.394 42.172 40.800 -0.035 0.000 1.218 434 D HN 0.122 nan 8.370 nan 0.000 0.566 435 L N 0.850 122.199 121.223 0.211 0.000 2.410 435 L HA 0.496 4.836 4.340 0.000 0.000 0.270 435 L C -1.089 175.967 176.870 0.310 0.000 0.983 435 L CA -0.651 54.340 54.840 0.251 0.000 0.822 435 L CB 1.495 43.639 42.059 0.142 0.000 1.285 435 L HN 0.389 nan 8.230 nan 0.000 0.409 436 I N 2.815 123.530 120.570 0.242 0.000 2.493 436 I HA 0.829 4.999 4.170 0.000 0.000 0.298 436 I C -1.243 174.936 176.117 0.103 0.000 0.998 436 I CA -0.935 60.463 61.300 0.164 0.000 1.137 436 I CB 2.027 40.000 38.000 -0.045 0.000 1.310 436 I HN 0.301 nan 8.210 nan 0.000 0.445 437 V N 4.311 124.333 119.914 0.181 0.000 2.577 437 V HA 0.658 4.778 4.120 0.000 0.000 0.303 437 V C 0.554 176.720 176.094 0.120 0.000 1.042 437 V CA -0.430 61.910 62.300 0.067 0.000 0.872 437 V CB 1.703 33.523 31.823 -0.005 0.000 0.998 437 V HN 1.000 nan 8.190 nan 0.000 0.423 438 G N 2.729 111.543 108.800 0.024 0.000 2.377 438 G HA2 0.606 4.567 3.960 0.000 0.000 0.299 438 G HA3 0.606 4.567 3.960 0.000 0.000 0.299 438 G C -0.142 174.798 174.900 0.067 0.000 1.150 438 G CA -0.049 45.092 45.100 0.069 0.000 0.847 438 G HN 1.177 nan 8.290 nan 0.000 0.501 439 A N 2.443 125.288 122.820 0.042 0.000 2.978 439 A HA 0.456 4.776 4.320 0.000 0.000 0.341 439 A C 0.541 178.039 177.584 -0.144 0.000 1.105 439 A CA -0.669 51.307 52.037 -0.102 0.000 0.819 439 A CB -0.093 18.696 19.000 -0.351 0.000 1.080 439 A HN 1.035 nan 8.150 nan 0.000 0.476 440 Y N -0.063 120.223 120.300 -0.023 0.000 2.256 440 Y HA -0.020 4.530 4.550 0.000 0.000 0.288 440 Y C 1.677 177.582 175.900 0.008 0.000 1.155 440 Y CA 1.581 59.698 58.100 0.029 0.000 1.203 440 Y CB -0.822 37.691 38.460 0.089 0.000 0.980 440 Y HN 0.349 nan 8.280 nan 0.000 0.530 441 G N 0.467 108.926 108.800 -0.569 0.000 2.422 441 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 441 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 441 G C 1.645 176.465 174.900 -0.133 0.000 1.146 441 G CA 0.938 45.844 45.100 -0.323 0.000 0.769 441 G HN 0.694 nan 8.290 nan 0.000 0.547 442 A N -0.039 122.663 122.820 -0.198 0.000 2.308 442 A HA 0.261 4.581 4.320 0.000 0.000 0.217 442 A C 1.123 178.631 177.584 -0.128 0.000 1.216 442 A CA 0.515 52.438 52.037 -0.188 0.000 0.864 442 A CB -0.117 18.659 19.000 -0.373 0.000 0.902 442 A HN 0.309 nan 8.150 nan 0.000 0.499 443 N N -0.206 118.479 118.700 -0.026 0.000 2.758 443 N HA -0.152 4.588 4.740 0.000 0.000 0.248 443 N C -0.409 175.177 175.510 0.127 0.000 1.076 443 N CA 1.296 54.408 53.050 0.103 0.000 0.696 443 N CB -1.346 37.162 38.487 0.034 0.000 0.979 443 N HN 0.801 nan 8.380 nan 0.000 0.550 444 Q N -0.830 119.039 119.800 0.115 0.000 2.501 444 Q HA 0.731 5.071 4.340 0.000 0.000 0.288 444 Q C -0.950 175.240 176.000 0.317 0.000 1.051 444 Q CA -0.830 55.090 55.803 0.196 0.000 0.788 444 Q CB 2.843 31.539 28.738 -0.070 0.000 1.469 444 Q HN 0.034 nan 8.270 nan 0.000 0.416 445 V N 0.682 120.917 119.914 0.534 0.000 2.638 445 V HA 0.739 4.859 4.120 0.000 0.000 0.306 445 V C -1.000 175.461 176.094 0.611 0.000 1.052 445 V CA -0.753 61.835 62.300 0.481 0.000 0.885 445 V CB 1.673 33.718 31.823 0.371 0.000 0.999 445 V HN 0.834 nan 8.190 nan 0.000 0.424 446 A N 4.262 127.438 122.820 0.594 0.000 2.305 446 A HA 0.843 5.163 4.320 0.000 0.000 0.322 446 A C -0.648 177.093 177.584 0.262 0.000 1.187 446 A CA -0.503 51.779 52.037 0.409 0.000 0.825 446 A CB 1.253 20.599 19.000 0.577 0.000 1.164 446 A HN 0.731 nan 8.150 nan 0.000 0.498 447 V N 2.962 122.910 119.914 0.056 0.000 2.384 447 V HA 0.321 4.441 4.120 0.000 0.000 0.287 447 V C -1.246 174.805 176.094 -0.071 0.000 1.020 447 V CA -0.300 62.086 62.300 0.143 0.000 0.850 447 V CB 0.565 32.578 31.823 0.317 0.000 0.987 447 V HN 0.741 nan 8.190 nan 0.000 0.436 448 Y N 3.937 124.296 120.300 0.097 0.000 2.334 448 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 448 Y C 0.666 176.591 175.900 0.041 0.000 0.960 448 Y CA -0.581 57.557 58.100 0.065 0.000 1.164 448 Y CB 1.311 39.820 38.460 0.082 0.000 1.155 448 Y HN 0.483 nan 8.280 nan 0.000 0.478 449 R N 1.834 122.408 120.500 0.125 0.000 2.404 449 R HA 0.719 5.059 4.340 0.000 0.000 0.291 449 R C -0.381 175.956 176.300 0.062 0.000 1.025 449 R CA -0.794 55.340 56.100 0.057 0.000 0.991 449 R CB 1.103 31.420 30.300 0.028 0.000 1.053 449 R HN 0.760 nan 8.270 nan 0.000 0.479 450 A N 3.124 125.969 122.820 0.042 0.000 2.366 450 A HA 0.166 4.486 4.320 0.000 0.000 0.272 450 A C -0.281 177.246 177.584 -0.095 0.000 1.135 450 A CA -0.541 51.511 52.037 0.025 0.000 0.804 450 A CB 0.602 19.670 19.000 0.113 0.000 1.064 450 A HN 0.507 nan 8.150 nan 0.000 0.499 451 Q N 2.006 121.719 119.800 -0.146 0.000 2.260 451 Q HA 0.306 4.646 4.340 0.000 0.000 0.238 451 Q C -2.023 173.656 176.000 -0.535 0.000 0.948 451 Q CA -2.063 53.597 55.803 -0.238 0.000 0.895 451 Q CB 0.648 29.309 28.738 -0.127 0.000 1.218 451 Q HN 0.494 nan 8.270 nan 0.000 0.470 452 P HA 0.031 nan 4.420 nan 0.000 0.256 452 P C -0.242 176.781 177.300 -0.461 0.000 1.335 452 P CA 0.469 63.050 63.100 -0.866 0.000 0.808 452 P CB 0.294 31.779 31.700 -0.357 0.000 1.305 453 V N -2.783 116.959 119.914 -0.286 0.000 3.554 453 V HA 0.280 4.400 4.120 0.000 0.000 0.309 453 V C 0.409 176.499 176.094 -0.006 0.000 1.435 453 V CA -0.869 61.398 62.300 -0.055 0.000 0.978 453 V CB 1.105 32.912 31.823 -0.027 0.000 1.144 453 V HN -0.440 nan 8.190 nan 0.000 0.479 454 V N 1.504 121.434 119.914 0.027 0.000 2.224 454 V HA 0.256 4.376 4.120 0.000 0.000 0.289 454 V C 0.536 176.634 176.094 0.007 0.000 1.518 454 V CA -0.189 62.130 62.300 0.030 0.000 1.533 454 V CB -1.084 30.766 31.823 0.045 0.000 1.460 454 V HN 0.604 nan 8.190 nan 0.000 0.515 455 K N 1.531 121.922 120.400 -0.014 0.000 2.233 455 K HA 0.758 5.078 4.320 0.000 0.000 0.239 455 K C 0.267 176.863 176.600 -0.007 0.000 1.064 455 K CA 0.157 56.434 56.287 -0.017 0.000 0.884 455 K CB 0.978 33.456 32.500 -0.037 0.000 1.166 455 K HN 0.547 nan 8.250 nan 0.000 0.512 456 A N -0.044 122.773 122.820 -0.006 0.000 2.552 456 A HA 0.692 5.012 4.320 0.000 0.000 0.288 456 A C -1.164 176.420 177.584 -0.001 0.000 1.193 456 A CA -0.417 51.620 52.037 -0.001 0.000 0.713 456 A CB 1.567 20.567 19.000 0.000 0.000 1.305 456 A HN 0.712 nan 8.150 nan 0.000 0.424 457 S N 0.000 115.702 115.700 0.003 0.000 2.498 457 S HA 0.000 4.470 4.470 0.000 0.000 0.327 457 S CA 0.000 58.202 58.200 0.003 0.000 1.107 457 S CB 0.000 63.204 63.200 0.006 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517