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 1zkp_1_B DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSXAXK XTVVGFWGGF PEAGEATSGY LFEHDGFRLL VDCGSGVLAQ DATA SEQUENCE LQKYITPSDI DAVVLSHYHH DHVADIGVLQ YARLITSATK GQLPELPIYG DATA SEQUENCE HTFDENGFHS LTHEPHTKGI PYNPEETLQI GPFSISFLKT VHPVTCFAXR DATA SEQUENCE ITAGNDIVVY SADSSYIPEF IPFTKDADLF ICECNXYAHQ EAAKAGHXNS DATA SEQUENCE TEVASIAKDA NVKELLLTHL PHTGNPADLV TEAKQIFSGH ITLAHSGYVW DATA SEQUENCE NS 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.266 175.510 -0.406 0.000 1.280 -7 N CA 0.000 52.689 53.050 -0.602 0.000 0.885 -7 N CB 0.000 37.678 38.487 -1.347 0.000 1.341 -6 L N 2.142 123.240 121.223 -0.208 0.000 2.362 -6 L HA -0.038 4.303 4.340 0.002 0.000 0.219 -6 L C 0.790 177.481 176.870 -0.298 0.000 1.134 -6 L CA 1.103 55.812 54.840 -0.218 0.000 0.807 -6 L CB -0.260 41.638 42.059 -0.268 0.000 0.927 -6 L HN 0.550 nan 8.230 nan 0.000 0.447 -5 Y N -1.999 118.200 120.300 -0.170 0.000 2.468 -5 Y HA 0.161 4.712 4.550 0.002 0.000 0.268 -5 Y C 0.644 176.549 175.900 0.009 0.000 1.177 -5 Y CA -0.944 57.106 58.100 -0.083 0.000 1.265 -5 Y CB 0.057 38.461 38.460 -0.094 0.000 1.103 -5 Y HN -0.109 nan 8.280 nan 0.000 0.522 -4 F N 2.041 122.043 119.950 0.087 0.000 2.572 -4 F HA 0.089 4.618 4.527 0.003 0.000 0.370 -4 F C 0.511 176.321 175.800 0.018 0.000 1.103 -4 F CA -0.379 57.646 58.000 0.042 0.000 1.286 -4 F CB 0.293 39.303 39.000 0.017 0.000 1.105 -4 F HN 0.070 nan 8.300 nan 0.000 0.583 -3 Q N 1.337 121.270 119.800 0.222 0.000 2.458 -3 Q HA 0.500 4.841 4.340 0.002 0.000 0.282 -3 Q C -0.372 175.639 176.000 0.019 0.000 1.106 -3 Q CA -0.833 55.025 55.803 0.091 0.000 0.814 -3 Q CB 2.155 30.933 28.738 0.067 0.000 1.425 -3 Q HN 0.651 nan 8.270 nan 0.000 0.437 5 V N 4.051 123.851 119.914 -0.191 0.000 2.446 5 V HA 0.095 4.217 4.120 0.002 0.000 0.276 5 V C 1.316 177.307 176.094 -0.171 0.000 1.030 5 V CA 0.289 62.535 62.300 -0.091 0.000 1.033 5 V CB 0.817 32.627 31.823 -0.022 0.000 0.993 5 V HN 0.885 nan 8.190 nan 0.000 0.477 6 V N 4.326 124.132 119.914 -0.180 0.000 2.492 6 V HA 0.364 4.485 4.120 0.002 0.000 0.241 6 V C 1.121 177.224 176.094 0.015 0.000 1.041 6 V CA 1.373 63.660 62.300 -0.022 0.000 1.057 6 V CB 0.005 31.820 31.823 -0.014 0.000 0.711 6 V HN 0.903 nan 8.190 nan 0.000 0.468 7 G N -1.205 107.504 108.800 -0.153 0.000 2.660 7 G HA2 0.545 4.506 3.960 0.002 0.000 0.294 7 G HA3 0.545 4.506 3.960 0.002 0.000 0.294 7 G C -0.669 174.114 174.900 -0.195 0.000 1.369 7 G CA -0.054 44.973 45.100 -0.122 0.000 0.912 7 G HN 0.260 nan 8.290 nan 0.000 0.479 8 F N -3.678 116.112 119.950 -0.268 0.000 3.064 8 F HA 0.406 4.934 4.527 0.002 0.000 0.384 8 F C -0.251 175.343 175.800 -0.344 0.000 1.083 8 F CA -1.538 56.300 58.000 -0.270 0.000 1.037 8 F CB 0.070 38.881 39.000 -0.315 0.000 1.322 8 F HN 0.361 nan 8.300 nan 0.000 0.535 9 W N 3.228 124.071 121.300 -0.760 0.000 2.190 9 W HA 0.566 5.226 4.660 0.001 0.000 0.330 9 W C 1.041 177.248 176.519 -0.520 0.000 1.299 9 W CA -0.275 56.696 57.345 -0.624 0.000 1.215 9 W CB 0.991 30.076 29.460 -0.624 0.000 1.147 9 W HN 0.235 nan 8.180 nan 0.000 0.563 10 G N 1.325 109.958 108.800 -0.279 0.000 2.403 10 G HA2 0.430 4.392 3.960 0.002 0.000 0.259 10 G HA3 0.430 4.392 3.960 0.002 0.000 0.259 10 G C 0.810 175.644 174.900 -0.111 0.000 1.244 10 G CA 0.147 44.833 45.100 -0.691 0.000 0.849 10 G HN 1.144 nan 8.290 nan 0.000 0.532 11 G N 1.529 110.308 108.800 -0.035 0.000 3.444 11 G HA2 -0.143 3.819 3.960 0.002 0.000 0.222 11 G HA3 -0.143 3.819 3.960 0.002 0.000 0.222 11 G C 0.331 175.383 174.900 0.254 0.000 1.358 11 G CA 1.260 46.485 45.100 0.209 0.000 0.880 11 G HN 2.101 nan 8.290 nan 0.000 0.555 12 F N -0.248 119.704 119.950 0.004 0.000 2.693 12 F HA 0.795 5.323 4.527 0.002 0.000 0.309 12 F C -2.995 172.767 175.800 -0.062 0.000 1.129 12 F CA -2.204 55.747 58.000 -0.080 0.000 0.948 12 F CB 1.425 40.314 39.000 -0.185 0.000 1.315 12 F HN 0.159 nan 8.300 nan 0.000 0.447 13 P HA 0.277 nan 4.420 nan 0.000 0.281 13 P C -1.106 175.904 177.300 -0.484 0.000 1.249 13 P CA -0.070 62.869 63.100 -0.268 0.000 0.810 13 P CB 1.761 33.416 31.700 -0.074 0.000 1.008 14 E N 0.442 120.034 120.200 -1.012 0.000 2.322 14 E HA 0.450 4.802 4.350 0.002 0.000 0.257 14 E C 0.106 176.542 176.600 -0.274 0.000 1.155 14 E CA -0.970 55.017 56.400 -0.688 0.000 0.936 14 E CB 0.620 29.691 29.700 -1.049 0.000 1.130 14 E HN 0.479 nan 8.360 nan 0.000 0.465 15 A N 0.554 123.293 122.820 -0.135 0.000 2.580 15 A HA 0.260 4.582 4.320 0.002 0.000 0.244 15 A C 1.132 178.728 177.584 0.019 0.000 1.045 15 A CA 0.974 52.991 52.037 -0.034 0.000 0.761 15 A CB -1.021 17.974 19.000 -0.009 0.000 0.962 15 A HN 0.820 nan 8.150 nan 0.000 0.512 16 G N 1.918 110.733 108.800 0.026 0.000 2.168 16 G HA2 -0.222 3.740 3.960 0.002 0.000 0.257 16 G HA3 -0.222 3.740 3.960 0.002 0.000 0.257 16 G C 0.035 174.991 174.900 0.094 0.000 0.997 16 G CA 0.982 46.116 45.100 0.056 0.000 0.708 16 G HN 0.938 nan 8.290 nan 0.000 0.520 17 E N -1.249 119.005 120.200 0.091 0.000 2.469 17 E HA 0.843 5.194 4.350 0.002 0.000 0.237 17 E C -0.020 176.630 176.600 0.083 0.000 0.840 17 E CA -0.545 55.946 56.400 0.152 0.000 0.894 17 E CB 1.643 31.541 29.700 0.330 0.000 1.681 17 E HN 0.905 nan 8.360 nan 0.000 0.401 18 A N 0.325 123.186 122.820 0.067 0.000 2.587 18 A HA 0.598 4.919 4.320 0.002 0.000 0.293 18 A C -0.270 177.267 177.584 -0.078 0.000 1.087 18 A CA -0.506 51.528 52.037 -0.005 0.000 0.692 18 A CB 1.278 20.273 19.000 -0.008 0.000 1.291 18 A HN 0.560 nan 8.150 nan 0.000 0.407 19 T N -0.963 113.543 114.554 -0.079 0.000 2.865 19 T HA 0.506 4.858 4.350 0.002 0.000 0.302 19 T C 0.620 175.202 174.700 -0.196 0.000 1.078 19 T CA 0.148 62.164 62.100 -0.140 0.000 0.942 19 T CB -0.029 68.774 68.868 -0.109 0.000 1.387 19 T HN 0.801 nan 8.240 nan 0.000 0.557 20 S N 0.455 116.018 115.700 -0.228 0.000 2.673 20 S HA 0.446 4.917 4.470 0.002 0.000 0.308 20 S C 0.431 174.882 174.600 -0.248 0.000 1.246 20 S CA 0.099 58.184 58.200 -0.191 0.000 1.077 20 S CB -0.737 62.438 63.200 -0.042 0.000 0.814 20 S HN 1.155 nan 8.310 nan 0.000 0.503 21 G N 2.847 111.278 108.800 -0.615 0.000 2.596 21 G HA2 0.497 4.459 3.960 0.002 0.000 0.300 21 G HA3 0.497 4.459 3.960 0.002 0.000 0.300 21 G C -1.891 172.553 174.900 -0.760 0.000 1.370 21 G CA -0.697 44.145 45.100 -0.430 0.000 1.170 21 G HN 0.512 nan 8.290 nan 0.000 0.594 22 Y N 1.385 121.676 120.300 -0.015 0.000 2.346 22 Y HA 0.567 5.118 4.550 0.002 0.000 0.332 22 Y C -0.248 175.652 175.900 0.001 0.000 0.985 22 Y CA -1.052 57.006 58.100 -0.070 0.000 1.112 22 Y CB 2.529 40.923 38.460 -0.110 0.000 1.170 22 Y HN 0.566 nan 8.280 nan 0.000 0.447 23 L N 4.592 125.813 121.223 -0.004 0.000 2.264 23 L HA 0.609 4.951 4.340 0.002 0.000 0.289 23 L C -1.691 175.152 176.870 -0.045 0.000 1.044 23 L CA -0.388 54.474 54.840 0.037 0.000 0.807 23 L CB -0.140 41.907 42.059 -0.020 0.000 1.192 23 L HN 0.407 nan 8.230 nan 0.000 0.425 24 F N 3.456 123.412 119.950 0.009 0.000 2.436 24 F HA 0.548 5.077 4.527 0.002 0.000 0.340 24 F C 0.210 176.155 175.800 0.242 0.000 1.113 24 F CA -0.395 57.629 58.000 0.039 0.000 1.022 24 F CB 1.532 40.358 39.000 -0.291 0.000 1.128 24 F HN 0.468 nan 8.300 nan 0.000 0.466 25 E N 2.354 122.856 120.200 0.503 0.000 2.272 25 E HA 0.326 4.677 4.350 0.002 0.000 0.269 25 E C -1.360 175.572 176.600 0.554 0.000 0.877 25 E CA -0.856 55.846 56.400 0.503 0.000 0.755 25 E CB 2.654 32.505 29.700 0.253 0.000 1.192 25 E HN 0.535 nan 8.360 nan 0.000 0.422 26 H N 2.716 121.990 119.070 0.339 0.000 3.087 26 H HA 0.080 4.638 4.556 0.003 0.000 0.348 26 H C -1.040 174.309 175.328 0.034 0.000 1.092 26 H CA -0.373 55.717 56.048 0.071 0.000 1.285 26 H CB 1.166 30.791 29.762 -0.228 0.000 1.875 26 H HN 0.561 nan 8.280 nan 0.000 0.512 27 D N 3.591 123.766 120.400 -0.376 0.000 2.837 27 D HA -0.165 4.476 4.640 0.002 0.000 0.230 27 D C 1.183 177.493 176.300 0.017 0.000 1.152 27 D CA 2.025 55.901 54.000 -0.206 0.000 0.736 27 D CB -1.419 39.272 40.800 -0.183 0.000 1.084 27 D HN 1.085 nan 8.370 nan 0.000 0.429 28 G N -0.736 108.102 108.800 0.064 0.000 2.162 28 G HA2 -0.354 3.608 3.960 0.002 0.000 0.260 28 G HA3 -0.354 3.608 3.960 0.002 0.000 0.260 28 G C 0.156 175.161 174.900 0.176 0.000 0.976 28 G CA 0.225 45.388 45.100 0.104 0.000 0.655 28 G HN 0.521 nan 8.290 nan 0.000 0.533 29 F N 1.399 121.421 119.950 0.120 0.000 2.411 29 F HA 0.752 5.281 4.527 0.002 0.000 0.355 29 F C 0.524 176.507 175.800 0.304 0.000 1.117 29 F CA -1.172 56.947 58.000 0.198 0.000 1.139 29 F CB 0.796 39.915 39.000 0.200 0.000 1.120 29 F HN -0.050 nan 8.300 nan 0.000 0.493 30 R N 5.794 126.288 120.500 -0.011 0.000 2.246 30 R HA 0.445 4.786 4.340 0.002 0.000 0.332 30 R C -1.599 174.766 176.300 0.108 0.000 0.974 30 R CA -0.714 55.458 56.100 0.121 0.000 0.837 30 R CB 1.058 31.373 30.300 0.024 0.000 1.145 30 R HN 0.616 nan 8.270 nan 0.000 0.467 31 L N 4.201 125.609 121.223 0.308 0.000 2.305 31 L HA 0.537 4.878 4.340 0.002 0.000 0.284 31 L C -1.422 175.551 176.870 0.171 0.000 1.013 31 L CA -0.918 54.061 54.840 0.232 0.000 0.819 31 L CB 1.292 43.389 42.059 0.062 0.000 1.227 31 L HN 0.525 nan 8.230 nan 0.000 0.417 32 L N 6.392 127.708 121.223 0.154 0.000 2.264 32 L HA 0.561 4.902 4.340 0.002 0.000 0.289 32 L C -0.931 176.033 176.870 0.157 0.000 1.044 32 L CA -0.058 54.875 54.840 0.156 0.000 0.807 32 L CB 1.509 43.641 42.059 0.122 0.000 1.192 32 L HN 0.436 nan 8.230 nan 0.000 0.425 33 V N 5.607 125.636 119.914 0.191 0.000 2.333 33 V HA 0.456 4.578 4.120 0.002 0.000 0.274 33 V C -0.708 175.520 176.094 0.223 0.000 1.028 33 V CA -0.514 61.890 62.300 0.174 0.000 0.851 33 V CB 0.506 32.391 31.823 0.104 0.000 1.000 33 V HN 0.941 nan 8.190 nan 0.000 0.456 34 D N 2.283 122.832 120.400 0.249 0.000 10.873 34 D HA -0.203 4.439 4.640 0.002 0.000 0.355 34 D C -0.312 176.072 176.300 0.140 0.000 3.125 34 D CA 0.497 54.651 54.000 0.256 0.000 2.637 34 D CB -0.367 40.686 40.800 0.422 0.000 1.188 34 D HN 0.795 nan 8.370 nan 0.000 0.939 35 C N 2.491 121.861 119.300 0.117 0.000 3.421 35 C HA 0.606 5.067 4.460 0.002 0.000 0.194 35 C C 0.967 175.988 174.990 0.052 0.000 1.418 35 C CA 0.435 59.495 59.018 0.070 0.000 1.226 35 C CB -0.733 27.056 27.740 0.081 0.000 1.875 35 C HN 0.651 nan 8.230 nan 0.000 0.561 36 G N 0.963 109.770 108.800 0.011 0.000 2.489 36 G HA2 0.406 4.367 3.960 0.002 0.000 0.271 36 G HA3 0.406 4.367 3.960 0.002 0.000 0.271 36 G C 0.077 174.981 174.900 0.006 0.000 1.427 36 G CA 0.046 45.145 45.100 -0.001 0.000 1.057 36 G HN 0.761 nan 8.290 nan 0.000 0.532 37 S N -1.069 114.636 115.700 0.009 0.000 2.510 37 S HA 0.430 4.902 4.470 0.002 0.000 0.279 37 S C 1.396 175.998 174.600 0.003 0.000 1.284 37 S CA 0.922 59.131 58.200 0.015 0.000 1.059 37 S CB 0.084 63.303 63.200 0.032 0.000 0.901 37 S HN 2.174 nan 8.310 nan 0.000 0.491 38 G N 3.212 112.016 108.800 0.006 0.000 2.179 38 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 38 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 38 G C 0.771 175.679 174.900 0.012 0.000 0.977 38 G CA 0.344 45.450 45.100 0.010 0.000 0.641 38 G HN 0.828 nan 8.290 nan 0.000 0.533 39 V N 0.316 120.234 119.914 0.005 0.000 2.358 39 V HA -0.075 4.047 4.120 0.002 0.000 0.246 39 V C 2.659 178.769 176.094 0.026 0.000 1.047 39 V CA 2.198 64.504 62.300 0.009 0.000 1.035 39 V CB -0.355 31.462 31.823 -0.010 0.000 0.658 39 V HN 0.443 nan 8.190 nan 0.000 0.452 40 L N 0.888 122.122 121.223 0.019 0.000 2.046 40 L HA -0.060 4.281 4.340 0.002 0.000 0.208 40 L C 2.451 179.330 176.870 0.015 0.000 1.077 40 L CA 2.317 57.169 54.840 0.019 0.000 0.747 40 L CB -1.020 41.045 42.059 0.010 0.000 0.896 40 L HN 0.230 nan 8.230 nan 0.000 0.432 41 A N -1.240 121.586 122.820 0.010 0.000 1.877 41 A HA -0.218 4.104 4.320 0.002 0.000 0.216 41 A C 2.150 179.731 177.584 -0.006 0.000 1.186 41 A CA 1.638 53.676 52.037 0.002 0.000 0.620 41 A CB -0.533 18.470 19.000 0.005 0.000 0.822 41 A HN 0.573 nan 8.150 nan 0.000 0.443 42 Q N -1.003 118.809 119.800 0.019 0.000 2.167 42 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 42 Q C 2.062 178.080 176.000 0.029 0.000 0.970 42 Q CA 1.140 56.962 55.803 0.032 0.000 0.855 42 Q CB -0.593 28.211 28.738 0.110 0.000 0.911 42 Q HN 0.584 nan 8.270 nan 0.000 0.438 43 L N 1.332 122.607 121.223 0.087 0.000 2.079 43 L HA -0.195 4.146 4.340 0.002 0.000 0.210 43 L C 1.816 178.716 176.870 0.050 0.000 1.081 43 L CA 1.774 56.713 54.840 0.165 0.000 0.752 43 L CB -0.327 41.800 42.059 0.113 0.000 0.896 43 L HN 0.180 nan 8.230 nan 0.000 0.433 44 Q N -0.901 118.873 119.800 -0.043 0.000 2.482 44 Q HA -0.121 4.221 4.340 0.002 0.000 0.209 44 Q C 1.713 177.600 176.000 -0.188 0.000 0.961 44 Q CA 0.391 56.149 55.803 -0.075 0.000 0.945 44 Q CB 0.025 28.736 28.738 -0.045 0.000 1.012 44 Q HN 0.535 nan 8.270 nan 0.000 0.515 45 K N -0.575 119.579 120.400 -0.411 0.000 2.362 45 K HA -0.122 4.199 4.320 0.002 0.000 0.200 45 K C 0.685 176.882 176.600 -0.671 0.000 1.046 45 K CA 1.132 57.031 56.287 -0.647 0.000 0.952 45 K CB 0.247 32.161 32.500 -0.977 0.000 0.753 45 K HN 0.344 nan 8.250 nan 0.000 0.466 46 Y N -0.369 119.935 120.300 0.007 0.000 2.673 46 Y HA 0.266 4.817 4.550 0.002 0.000 0.278 46 Y C 1.055 176.960 175.900 0.007 0.000 1.127 46 Y CA -0.942 57.161 58.100 0.004 0.000 1.261 46 Y CB 0.549 39.010 38.460 0.001 0.000 1.412 46 Y HN -0.101 nan 8.280 nan 0.000 0.496 47 I N -2.160 118.493 120.570 0.138 0.000 3.191 47 I HA 0.628 4.799 4.170 0.002 0.000 0.313 47 I C -0.356 175.787 176.117 0.043 0.000 1.193 47 I CA -1.221 60.128 61.300 0.083 0.000 0.968 47 I CB 2.153 40.209 38.000 0.093 0.000 1.262 47 I HN -0.058 nan 8.210 nan 0.000 0.456 48 T N -1.078 113.493 114.554 0.029 0.000 2.874 48 T HA 0.489 4.840 4.350 0.002 0.000 0.281 48 T C -2.036 172.676 174.700 0.020 0.000 0.994 48 T CA -1.647 60.463 62.100 0.016 0.000 1.015 48 T CB 1.211 70.085 68.868 0.009 0.000 1.028 48 T HN 0.526 nan 8.240 nan 0.000 0.523 49 P HA -0.026 nan 4.420 nan 0.000 0.219 49 P C 1.606 178.912 177.300 0.011 0.000 1.146 49 P CA 0.793 63.902 63.100 0.015 0.000 0.808 49 P CB -0.070 31.636 31.700 0.010 0.000 0.779 50 S N -0.553 115.151 115.700 0.008 0.000 2.423 50 S HA -0.127 4.345 4.470 0.002 0.000 0.231 50 S C 1.393 175.993 174.600 0.000 0.000 1.014 50 S CA 1.231 59.434 58.200 0.005 0.000 0.965 50 S CB -0.845 62.358 63.200 0.005 0.000 0.785 50 S HN 0.258 nan 8.310 nan 0.000 0.495 51 D N 1.084 121.486 120.400 0.003 0.000 2.317 51 D HA 0.100 4.741 4.640 0.002 0.000 0.211 51 D C 0.460 176.745 176.300 -0.026 0.000 0.966 51 D CA 0.257 54.255 54.000 -0.004 0.000 0.876 51 D CB -0.157 40.652 40.800 0.015 0.000 0.927 51 D HN 0.387 nan 8.370 nan 0.000 0.519 52 I N 1.824 122.386 120.570 -0.013 0.000 2.598 52 I HA -0.071 4.100 4.170 0.002 0.000 0.284 52 I C 1.250 177.316 176.117 -0.085 0.000 1.140 52 I CA 0.207 61.493 61.300 -0.024 0.000 1.420 52 I CB 0.729 38.741 38.000 0.019 0.000 1.387 52 I HN -0.242 nan 8.210 nan 0.000 0.553 53 D N 4.972 125.245 120.400 -0.213 0.000 2.338 53 D HA 0.273 4.915 4.640 0.002 0.000 0.208 53 D C 0.393 176.626 176.300 -0.112 0.000 0.997 53 D CA 0.561 54.343 54.000 -0.364 0.000 0.880 53 D CB 0.809 40.913 40.800 -1.160 0.000 0.980 53 D HN 0.631 nan 8.370 nan 0.000 0.509 54 A N 0.019 122.861 122.820 0.037 0.000 2.608 54 A HA 0.550 4.871 4.320 0.002 0.000 0.292 54 A C -1.471 176.263 177.584 0.249 0.000 1.066 54 A CA -0.548 51.657 52.037 0.280 0.000 0.676 54 A CB 1.426 20.762 19.000 0.559 0.000 1.277 54 A HN -0.120 nan 8.150 nan 0.000 0.413 55 V N 0.366 120.454 119.914 0.291 0.000 2.680 55 V HA 0.791 4.913 4.120 0.002 0.000 0.309 55 V C -0.596 175.704 176.094 0.344 0.000 1.052 55 V CA -0.662 61.786 62.300 0.247 0.000 0.908 55 V CB 1.617 33.548 31.823 0.182 0.000 1.001 55 V HN 1.197 nan 8.190 nan 0.000 0.431 56 V N 6.022 126.103 119.914 0.277 0.000 2.709 56 V HA 0.651 4.772 4.120 0.002 0.000 0.308 56 V C -1.165 175.118 176.094 0.316 0.000 1.062 56 V CA -0.424 62.079 62.300 0.338 0.000 0.901 56 V CB 1.976 33.932 31.823 0.221 0.000 1.003 56 V HN 0.748 nan 8.190 nan 0.000 0.425 57 L N 5.686 127.136 121.223 0.378 0.000 2.341 57 L HA 0.501 4.843 4.340 0.002 0.000 0.278 57 L C 1.304 178.406 176.870 0.387 0.000 1.005 57 L CA -0.186 54.819 54.840 0.275 0.000 0.818 57 L CB 2.158 44.234 42.059 0.028 0.000 1.259 57 L HN 0.834 nan 8.230 nan 0.000 0.418 58 S N 0.771 116.720 115.700 0.414 0.000 2.371 58 S HA -0.015 4.456 4.470 0.002 0.000 0.224 58 S C 0.537 175.427 174.600 0.484 0.000 1.029 58 S CA 0.703 59.199 58.200 0.495 0.000 0.978 58 S CB -0.222 63.252 63.200 0.457 0.000 0.833 58 S HN 0.841 nan 8.310 nan 0.000 0.466 59 H N -2.121 116.959 119.070 0.017 0.000 2.887 59 H HA 0.302 4.860 4.556 0.002 0.000 0.290 59 H C -1.470 173.738 175.328 -0.200 0.000 1.429 59 H CA -1.015 55.003 56.048 -0.049 0.000 1.137 59 H CB -0.220 29.547 29.762 0.009 0.000 1.824 59 H HN 0.076 nan 8.280 nan 0.000 0.520 60 Y N -0.575 119.753 120.300 0.046 0.000 2.607 60 Y HA 0.231 4.782 4.550 0.002 0.000 0.266 60 Y C 0.801 176.704 175.900 0.004 0.000 1.178 60 Y CA -0.374 57.733 58.100 0.012 0.000 1.226 60 Y CB -0.199 38.285 38.460 0.040 0.000 1.144 60 Y HN 0.509 nan 8.280 nan 0.000 0.528 61 H N 0.205 119.258 119.070 -0.030 0.000 2.948 61 H HA -0.070 4.487 4.556 0.002 0.000 0.351 61 H C 0.947 176.312 175.328 0.062 0.000 1.079 61 H CA 0.021 56.062 56.048 -0.013 0.000 1.407 61 H CB 0.827 30.677 29.762 0.146 0.000 1.373 61 H HN 0.335 nan 8.280 nan 0.000 0.605 62 H N 2.106 121.360 119.070 0.306 0.000 2.390 62 H HA -0.164 4.393 4.556 0.002 0.000 0.298 62 H C 1.556 176.984 175.328 0.165 0.000 1.106 62 H CA 1.585 57.749 56.048 0.194 0.000 1.297 62 H CB -0.116 29.728 29.762 0.137 0.000 1.375 62 H HN 0.759 nan 8.280 nan 0.000 0.509 63 D N -0.035 120.546 120.400 0.302 0.000 2.378 63 D HA -0.126 4.516 4.640 0.002 0.000 0.227 63 D C 1.130 177.369 176.300 -0.103 0.000 1.012 63 D CA 0.688 54.760 54.000 0.120 0.000 0.905 63 D CB -0.433 40.429 40.800 0.103 0.000 0.895 63 D HN 0.542 nan 8.370 nan 0.000 0.532 64 H N -0.391 118.750 119.070 0.119 0.000 2.986 64 H HA 0.178 4.735 4.556 0.002 0.000 0.267 64 H C 1.328 176.696 175.328 0.067 0.000 1.072 64 H CA 0.571 56.668 56.048 0.081 0.000 1.202 64 H CB 1.685 31.420 29.762 -0.045 0.000 1.535 64 H HN 0.173 nan 8.280 nan 0.000 0.522 65 V N -3.224 116.798 119.914 0.180 0.000 3.392 65 V HA 0.488 4.610 4.120 0.002 0.000 0.294 65 V C 1.952 178.127 176.094 0.136 0.000 1.561 65 V CA 0.442 62.834 62.300 0.154 0.000 1.056 65 V CB 0.277 32.214 31.823 0.190 0.000 0.882 65 V HN 0.150 nan 8.190 nan 0.000 0.440 66 A N 0.696 123.593 122.820 0.128 0.000 1.986 66 A HA -0.201 4.120 4.320 0.002 0.000 0.220 66 A C 1.648 179.256 177.584 0.039 0.000 1.171 66 A CA 2.492 54.584 52.037 0.091 0.000 0.640 66 A CB -0.511 18.534 19.000 0.075 0.000 0.811 66 A HN 0.549 nan 8.150 nan 0.000 0.451 67 D N -0.720 119.699 120.400 0.032 0.000 2.340 67 D HA 0.134 4.776 4.640 0.002 0.000 0.217 67 D C 1.499 177.794 176.300 -0.008 0.000 1.081 67 D CA -0.142 53.859 54.000 0.001 0.000 0.842 67 D CB 0.081 40.885 40.800 0.006 0.000 0.934 67 D HN 0.302 nan 8.370 nan 0.000 0.511 68 I N 0.597 121.175 120.570 0.014 0.000 2.226 68 I HA -0.145 4.026 4.170 0.002 0.000 0.245 68 I C 2.392 178.479 176.117 -0.049 0.000 1.100 68 I CA 1.125 62.431 61.300 0.010 0.000 1.374 68 I CB -1.154 36.876 38.000 0.049 0.000 1.057 68 I HN 0.035 nan 8.210 nan 0.000 0.413 69 G N 1.223 109.962 108.800 -0.103 0.000 2.421 69 G HA2 -0.178 3.784 3.960 0.002 0.000 0.216 69 G HA3 -0.178 3.784 3.960 0.002 0.000 0.216 69 G C 1.761 176.387 174.900 -0.457 0.000 1.171 69 G CA 1.415 46.365 45.100 -0.251 0.000 0.775 69 G HN 0.382 nan 8.290 nan 0.000 0.543 70 V N -0.684 119.027 119.914 -0.337 0.000 2.626 70 V HA -0.013 4.109 4.120 0.002 0.000 0.252 70 V C 2.569 178.601 176.094 -0.104 0.000 1.067 70 V CA 1.489 63.631 62.300 -0.264 0.000 1.081 70 V CB -0.630 31.126 31.823 -0.112 0.000 0.686 70 V HN 0.213 nan 8.190 nan 0.000 0.468 71 L N 1.031 122.210 121.223 -0.073 0.000 2.046 71 L HA -0.150 4.192 4.340 0.002 0.000 0.208 71 L C 2.619 179.478 176.870 -0.019 0.000 1.077 71 L CA 2.119 56.946 54.840 -0.023 0.000 0.747 71 L CB -0.905 41.154 42.059 -0.001 0.000 0.896 71 L HN 0.376 nan 8.230 nan 0.000 0.432 72 Q N -1.571 118.210 119.800 -0.032 0.000 2.096 72 Q HA -0.241 4.101 4.340 0.002 0.000 0.204 72 Q C 2.141 178.142 176.000 0.002 0.000 0.982 72 Q CA 2.032 57.831 55.803 -0.007 0.000 0.850 72 Q CB -0.389 28.396 28.738 0.078 0.000 0.901 72 Q HN 0.513 nan 8.270 nan 0.000 0.422 73 Y N 0.023 120.259 120.300 -0.106 0.000 2.242 73 Y HA -0.109 4.442 4.550 0.003 0.000 0.291 73 Y C 2.398 178.207 175.900 -0.152 0.000 1.137 73 Y CA 0.614 58.630 58.100 -0.140 0.000 1.181 73 Y CB -1.129 37.297 38.460 -0.057 0.000 0.989 73 Y HN 0.140 nan 8.280 nan 0.000 0.527 74 A N 0.435 123.290 122.820 0.058 0.000 1.933 74 A HA -0.175 4.146 4.320 0.002 0.000 0.218 74 A C 2.408 179.966 177.584 -0.044 0.000 1.175 74 A CA 1.331 53.371 52.037 0.006 0.000 0.628 74 A CB -0.341 18.664 19.000 0.009 0.000 0.814 74 A HN 0.200 nan 8.150 nan 0.000 0.444 75 R N -0.630 119.829 120.500 -0.067 0.000 2.075 75 R HA -0.036 4.306 4.340 0.002 0.000 0.232 75 R C 2.216 178.396 176.300 -0.199 0.000 1.126 75 R CA 1.279 57.331 56.100 -0.080 0.000 0.963 75 R CB -1.351 28.933 30.300 -0.026 0.000 0.858 75 R HN 0.638 nan 8.270 nan 0.000 0.435 76 L N 0.754 121.689 121.223 -0.479 0.000 1.989 76 L HA -0.161 4.180 4.340 0.002 0.000 0.211 76 L C 2.288 178.971 176.870 -0.312 0.000 1.071 76 L CA 1.520 55.873 54.840 -0.811 0.000 0.749 76 L CB -0.258 41.219 42.059 -0.969 0.000 0.890 76 L HN 0.059 nan 8.230 nan 0.000 0.431 77 I N -0.612 119.839 120.570 -0.198 0.000 2.179 77 I HA -0.294 3.877 4.170 0.002 0.000 0.242 77 I C 2.385 178.460 176.117 -0.069 0.000 1.088 77 I CA 1.775 63.009 61.300 -0.110 0.000 1.357 77 I CB -0.511 37.445 38.000 -0.073 0.000 1.051 77 I HN 0.311 nan 8.210 nan 0.000 0.409 78 T N -0.164 114.355 114.554 -0.058 0.000 2.746 78 T HA -0.161 4.191 4.350 0.002 0.000 0.267 78 T C 2.118 176.807 174.700 -0.018 0.000 1.039 78 T CA 1.727 63.809 62.100 -0.030 0.000 1.142 78 T CB -0.218 68.638 68.868 -0.020 0.000 0.866 78 T HN 0.253 nan 8.240 nan 0.000 0.444 79 S N 1.221 116.911 115.700 -0.017 0.000 2.370 79 S HA -0.067 4.405 4.470 0.002 0.000 0.226 79 S C 2.469 177.077 174.600 0.014 0.000 1.033 79 S CA 1.066 59.276 58.200 0.017 0.000 1.011 79 S CB -0.440 62.802 63.200 0.070 0.000 0.852 79 S HN 0.610 nan 8.310 nan 0.000 0.457 80 A N 0.789 123.607 122.820 -0.004 0.000 2.016 80 A HA -0.005 4.316 4.320 0.002 0.000 0.217 80 A C 2.258 179.839 177.584 -0.006 0.000 1.162 80 A CA 1.687 53.724 52.037 -0.001 0.000 0.662 80 A CB -0.566 18.424 19.000 -0.016 0.000 0.812 80 A HN 0.623 nan 8.150 nan 0.000 0.450 81 T N -4.236 110.311 114.554 -0.011 0.000 3.018 81 T HA 0.231 4.583 4.350 0.002 0.000 0.246 81 T C 1.618 176.315 174.700 -0.005 0.000 1.026 81 T CA 0.695 62.789 62.100 -0.010 0.000 1.081 81 T CB 0.098 68.956 68.868 -0.016 0.000 0.970 81 T HN 0.378 nan 8.240 nan 0.000 0.475 82 K N 0.555 120.952 120.400 -0.004 0.000 2.367 82 K HA 0.535 4.857 4.320 0.002 0.000 0.198 82 K C 0.668 177.270 176.600 0.004 0.000 1.132 82 K CA 0.313 56.599 56.287 -0.000 0.000 0.941 82 K CB 1.263 33.762 32.500 -0.002 0.000 1.052 82 K HN 0.452 nan 8.250 nan 0.000 0.507 83 G N 1.253 110.057 108.800 0.007 0.000 2.351 83 G HA2 -0.030 3.932 3.960 0.002 0.000 0.296 83 G HA3 -0.030 3.932 3.960 0.002 0.000 0.296 83 G C -1.636 173.274 174.900 0.017 0.000 1.685 83 G CA -0.963 44.144 45.100 0.011 0.000 0.936 83 G HN -0.134 nan 8.290 nan 0.000 0.714 84 Q N 0.915 120.728 119.800 0.022 0.000 2.247 84 Q HA 0.168 4.509 4.340 0.002 0.000 0.288 84 Q C 0.551 176.569 176.000 0.031 0.000 1.079 84 Q CA 0.493 56.315 55.803 0.031 0.000 0.932 84 Q CB 0.994 29.748 28.738 0.028 0.000 1.133 84 Q HN 0.490 nan 8.270 nan 0.000 0.377 85 L N 5.432 126.680 121.223 0.041 0.000 2.360 85 L HA 0.440 4.781 4.340 0.002 0.000 0.271 85 L C -1.837 175.058 176.870 0.040 0.000 1.057 85 L CA -2.106 52.756 54.840 0.037 0.000 0.803 85 L CB 0.835 42.916 42.059 0.037 0.000 1.207 85 L HN 0.403 nan 8.230 nan 0.000 0.445 86 P HA 0.020 nan 4.420 nan 0.000 0.274 86 P C -0.723 176.599 177.300 0.036 0.000 1.237 86 P CA -0.460 62.660 63.100 0.034 0.000 0.793 86 P CB 0.534 32.256 31.700 0.037 0.000 0.977 87 E N 0.932 121.148 120.200 0.027 0.000 2.529 87 E HA -0.018 4.334 4.350 0.002 0.000 0.259 87 E C -0.732 175.889 176.600 0.035 0.000 0.966 87 E CA -0.345 56.068 56.400 0.022 0.000 0.937 87 E CB 0.143 29.845 29.700 0.003 0.000 0.923 87 E HN 0.241 nan 8.360 nan 0.000 0.468 88 L N 8.425 129.671 121.223 0.038 0.000 2.260 88 L HA 0.362 4.704 4.340 0.002 0.000 0.289 88 L C -2.339 174.549 176.870 0.029 0.000 1.057 88 L CA -2.030 52.837 54.840 0.045 0.000 0.811 88 L CB 1.061 43.148 42.059 0.047 0.000 1.184 88 L HN 0.403 nan 8.230 nan 0.000 0.429 89 P HA 0.245 nan 4.420 nan 0.000 0.281 89 P C -0.936 176.351 177.300 -0.022 0.000 1.252 89 P CA 0.051 63.110 63.100 -0.067 0.000 0.778 89 P CB 0.894 32.539 31.700 -0.092 0.000 0.895 90 I N 4.328 124.841 120.570 -0.095 0.000 2.382 90 I HA 0.272 4.444 4.170 0.002 0.000 0.285 90 I C -0.193 175.947 176.117 0.038 0.000 1.007 90 I CA -0.925 60.402 61.300 0.045 0.000 1.142 90 I CB 0.798 38.821 38.000 0.039 0.000 1.289 90 I HN 0.262 nan 8.210 nan 0.000 0.453 91 Y N 4.445 124.886 120.300 0.235 0.000 2.327 91 Y HA 0.637 5.189 4.550 0.002 0.000 0.336 91 Y C 0.925 177.050 175.900 0.376 0.000 1.035 91 Y CA -0.264 58.038 58.100 0.336 0.000 1.165 91 Y CB 1.671 40.367 38.460 0.393 0.000 1.181 91 Y HN 0.593 nan 8.280 nan 0.000 0.494 92 G N 1.201 110.241 108.800 0.399 0.000 2.690 92 G HA2 0.425 4.386 3.960 0.002 0.000 0.291 92 G HA3 0.425 4.386 3.960 0.002 0.000 0.291 92 G C -1.745 172.900 174.900 -0.426 0.000 1.403 92 G CA -1.030 44.146 45.100 0.128 0.000 0.864 92 G HN 0.758 nan 8.290 nan 0.000 0.480 93 H N -1.918 116.822 119.070 -0.551 0.000 2.607 93 H HA 0.534 5.091 4.556 0.002 0.000 0.367 93 H C 0.974 176.187 175.328 -0.193 0.000 1.181 93 H CA 0.205 55.926 56.048 -0.544 0.000 1.402 93 H CB 1.146 30.862 29.762 -0.076 0.000 1.474 93 H HN 0.449 nan 8.280 nan 0.000 0.596 94 T N -0.734 113.640 114.554 -0.301 0.000 3.186 94 T HA 0.125 4.476 4.350 0.002 0.000 0.257 94 T C 0.558 175.085 174.700 -0.289 0.000 1.029 94 T CA -0.370 61.418 62.100 -0.519 0.000 0.916 94 T CB -0.644 67.729 68.868 -0.825 0.000 1.041 94 T HN 0.469 nan 8.240 nan 0.000 0.562 95 F N 1.685 121.818 119.950 0.306 0.000 2.456 95 F HA 0.244 4.773 4.527 0.003 0.000 0.298 95 F C 1.251 177.149 175.800 0.163 0.000 1.104 95 F CA -0.070 58.041 58.000 0.185 0.000 1.435 95 F CB 0.082 39.132 39.000 0.084 0.000 1.078 95 F HN 0.217 nan 8.300 nan 0.000 0.546 96 D N 0.576 121.173 120.400 0.328 0.000 2.467 96 D HA 0.079 4.721 4.640 0.002 0.000 0.220 96 D C 0.808 177.035 176.300 -0.122 0.000 1.103 96 D CA 0.107 54.126 54.000 0.032 0.000 0.886 96 D CB 0.645 41.357 40.800 -0.146 0.000 1.025 96 D HN 0.287 nan 8.370 nan 0.000 0.514 97 E N 2.130 122.306 120.200 -0.041 0.000 2.072 97 E HA -0.130 4.221 4.350 0.002 0.000 0.191 97 E C 1.209 177.809 176.600 0.000 0.000 0.985 97 E CA 0.838 57.231 56.400 -0.012 0.000 0.801 97 E CB 0.201 29.891 29.700 -0.016 0.000 0.750 97 E HN 0.587 nan 8.360 nan 0.000 0.452 98 N N 0.315 118.988 118.700 -0.045 0.000 2.142 98 N HA -0.110 4.631 4.740 0.002 0.000 0.186 98 N C 2.081 177.550 175.510 -0.069 0.000 1.023 98 N CA 0.691 53.728 53.050 -0.022 0.000 0.852 98 N CB -0.175 38.302 38.487 -0.017 0.000 0.998 98 N HN 0.099 nan 8.380 nan 0.000 0.424 99 G N 1.008 109.647 108.800 -0.268 0.000 2.421 99 G HA2 -0.278 3.684 3.960 0.002 0.000 0.216 99 G HA3 -0.278 3.684 3.960 0.002 0.000 0.216 99 G C 1.270 175.926 174.900 -0.407 0.000 1.171 99 G CA 0.327 45.126 45.100 -0.503 0.000 0.775 99 G HN 0.258 nan 8.290 nan 0.000 0.543 100 F N 0.971 120.594 119.950 -0.545 0.000 2.134 100 F HA -0.109 4.420 4.527 0.002 0.000 0.299 100 F C 2.397 178.178 175.800 -0.031 0.000 1.097 100 F CA 2.032 59.936 58.000 -0.160 0.000 1.264 100 F CB -0.480 38.444 39.000 -0.127 0.000 1.001 100 F HN 0.318 nan 8.300 nan 0.000 0.479 101 H N -0.744 118.249 119.070 -0.130 0.000 2.387 101 H HA -0.126 4.432 4.556 0.002 0.000 0.299 101 H C 1.996 177.213 175.328 -0.185 0.000 1.099 101 H CA 1.609 57.560 56.048 -0.161 0.000 1.315 101 H CB -0.113 29.622 29.762 -0.046 0.000 1.380 101 H HN 0.252 nan 8.280 nan 0.000 0.513 102 S N 0.478 116.089 115.700 -0.147 0.000 2.547 102 S HA 0.004 4.475 4.470 0.002 0.000 0.235 102 S C 2.144 176.656 174.600 -0.147 0.000 0.980 102 S CA 0.116 58.238 58.200 -0.131 0.000 0.941 102 S CB -0.017 63.173 63.200 -0.017 0.000 0.763 102 S HN 0.369 nan 8.310 nan 0.000 0.532 103 L N 0.618 121.703 121.223 -0.229 0.000 2.395 103 L HA 0.043 4.384 4.340 0.002 0.000 0.218 103 L C 0.520 177.273 176.870 -0.195 0.000 1.130 103 L CA 0.588 55.314 54.840 -0.190 0.000 0.826 103 L CB -0.552 41.354 42.059 -0.255 0.000 0.941 103 L HN 0.124 nan 8.230 nan 0.000 0.451 104 T N -0.665 113.721 114.554 -0.278 0.000 2.744 104 T HA 0.203 4.554 4.350 0.002 0.000 0.291 104 T C -0.563 174.089 174.700 -0.081 0.000 0.957 104 T CA -0.097 61.886 62.100 -0.195 0.000 1.002 104 T CB 0.598 69.303 68.868 -0.271 0.000 0.919 104 T HN 0.173 nan 8.240 nan 0.000 0.468 105 H N 2.180 121.207 119.070 -0.072 0.000 2.917 105 H HA 0.305 4.862 4.556 0.002 0.000 0.279 105 H C -0.169 175.168 175.328 0.016 0.000 1.211 105 H CA -0.542 55.511 56.048 0.009 0.000 1.534 105 H CB 0.542 30.361 29.762 0.096 0.000 1.581 105 H HN 0.625 nan 8.280 nan 0.000 0.510 106 E N 4.940 125.241 120.200 0.169 0.000 2.392 106 E HA 0.047 4.399 4.350 0.002 0.000 0.264 106 E C -1.657 174.891 176.600 -0.087 0.000 1.024 106 E CA -1.669 54.738 56.400 0.012 0.000 0.903 106 E CB 0.974 30.666 29.700 -0.014 0.000 0.963 106 E HN 0.497 nan 8.360 nan 0.000 0.432 107 P HA 0.043 nan 4.420 nan 0.000 0.261 107 P C 0.094 177.200 177.300 -0.324 0.000 1.352 107 P CA 0.282 63.190 63.100 -0.321 0.000 0.891 107 P CB 0.293 31.823 31.700 -0.284 0.000 1.383 108 H N 0.240 119.295 119.070 -0.025 0.000 2.415 108 H HA 0.078 4.635 4.556 0.002 0.000 0.297 108 H C 1.004 176.312 175.328 -0.034 0.000 1.048 108 H CA 1.460 57.473 56.048 -0.058 0.000 1.365 108 H CB -0.188 29.483 29.762 -0.152 0.000 1.421 108 H HN 0.256 nan 8.280 nan 0.000 0.533 109 T N -1.637 112.968 114.554 0.085 0.000 2.903 109 T HA 0.566 4.917 4.350 0.002 0.000 0.299 109 T C -0.755 173.939 174.700 -0.009 0.000 1.093 109 T CA -1.110 61.013 62.100 0.039 0.000 1.002 109 T CB 3.536 72.431 68.868 0.046 0.000 1.127 109 T HN 0.100 nan 8.240 nan 0.000 0.488 110 K N 0.937 121.306 120.400 -0.051 0.000 2.507 110 K HA 0.586 4.908 4.320 0.002 0.000 0.251 110 K C 0.180 176.681 176.600 -0.165 0.000 0.943 110 K CA -0.754 55.473 56.287 -0.101 0.000 0.794 110 K CB 1.595 34.050 32.500 -0.076 0.000 1.188 110 K HN 1.020 nan 8.250 nan 0.000 0.428 111 G N 4.767 113.404 108.800 -0.272 0.000 2.343 111 G HA2 0.295 4.257 3.960 0.002 0.000 0.254 111 G HA3 0.295 4.257 3.960 0.002 0.000 0.254 111 G C -0.271 174.542 174.900 -0.145 0.000 1.277 111 G CA -0.255 44.592 45.100 -0.422 0.000 0.909 111 G HN 0.420 nan 8.290 nan 0.000 0.502 112 I N 4.292 124.849 120.570 -0.022 0.000 2.436 112 I HA 0.308 4.480 4.170 0.002 0.000 0.289 112 I C -2.308 173.986 176.117 0.294 0.000 1.010 112 I CA -3.090 58.239 61.300 0.048 0.000 1.098 112 I CB 1.917 39.669 38.000 -0.414 0.000 1.266 112 I HN 0.237 nan 8.210 nan 0.000 0.434 113 P HA 0.183 nan 4.420 nan 0.000 0.271 113 P C -1.085 176.290 177.300 0.124 0.000 1.216 113 P CA 0.128 63.206 63.100 -0.036 0.000 0.776 113 P CB 0.203 31.741 31.700 -0.270 0.000 0.881 114 Y N -0.160 120.159 120.300 0.032 0.000 2.419 114 Y HA 0.527 5.079 4.550 0.002 0.000 0.328 114 Y C -0.191 175.551 175.900 -0.263 0.000 1.162 114 Y CA -1.480 56.572 58.100 -0.080 0.000 1.174 114 Y CB 0.891 39.248 38.460 -0.171 0.000 1.228 114 Y HN 0.312 nan 8.280 nan 0.000 0.473 115 N N 4.218 122.925 118.700 0.013 0.000 2.476 115 N HA 0.306 5.047 4.740 0.002 0.000 0.257 115 N C -2.074 173.383 175.510 -0.089 0.000 0.970 115 N CA -2.398 50.609 53.050 -0.070 0.000 0.938 115 N CB 1.513 39.991 38.487 -0.015 0.000 1.144 115 N HN 0.479 nan 8.380 nan 0.000 0.500 116 P HA -0.114 nan 4.420 nan 0.000 0.225 116 P C 0.145 177.465 177.300 0.034 0.000 1.148 116 P CA 1.060 63.994 63.100 -0.276 0.000 0.779 116 P CB 0.387 31.738 31.700 -0.581 0.000 0.780 117 E N 0.111 120.332 120.200 0.035 0.000 2.489 117 E HA 0.090 4.441 4.350 0.002 0.000 0.193 117 E C 0.301 176.944 176.600 0.071 0.000 1.057 117 E CA 0.362 56.797 56.400 0.058 0.000 0.866 117 E CB 0.204 29.928 29.700 0.040 0.000 0.916 117 E HN 0.521 nan 8.360 nan 0.000 0.500 118 E N -0.181 120.081 120.200 0.103 0.000 2.317 118 E HA 0.287 4.639 4.350 0.002 0.000 0.270 118 E C -0.878 175.808 176.600 0.144 0.000 0.885 118 E CA -0.460 55.999 56.400 0.098 0.000 0.760 118 E CB 1.816 31.564 29.700 0.080 0.000 1.227 118 E HN -0.206 nan 8.360 nan 0.000 0.434 119 T N 2.093 116.694 114.554 0.079 0.000 2.870 119 T HA 0.210 4.562 4.350 0.002 0.000 0.300 119 T C -0.426 174.305 174.700 0.051 0.000 0.989 119 T CA -0.192 61.930 62.100 0.036 0.000 1.139 119 T CB 0.173 69.030 68.868 -0.018 0.000 0.920 119 T HN 0.151 nan 8.240 nan 0.000 0.537 120 L N 3.567 124.813 121.223 0.038 0.000 2.317 120 L HA 0.575 4.916 4.340 0.002 0.000 0.281 120 L C -0.356 176.478 176.870 -0.061 0.000 1.024 120 L CA -0.597 54.268 54.840 0.041 0.000 0.810 120 L CB 1.786 43.925 42.059 0.134 0.000 1.240 120 L HN 0.496 nan 8.230 nan 0.000 0.427 121 Q N 4.384 124.154 119.800 -0.050 0.000 2.325 121 Q HA 0.604 4.946 4.340 0.002 0.000 0.262 121 Q C -1.530 174.396 176.000 -0.122 0.000 0.968 121 Q CA 0.043 55.796 55.803 -0.084 0.000 0.877 121 Q CB 1.067 29.773 28.738 -0.054 0.000 1.253 121 Q HN 0.659 nan 8.270 nan 0.000 0.448 122 I N 4.795 125.261 120.570 -0.172 0.000 2.420 122 I HA 0.504 4.675 4.170 0.002 0.000 0.282 122 I C 0.928 176.800 176.117 -0.407 0.000 1.019 122 I CA -0.470 60.707 61.300 -0.204 0.000 1.130 122 I CB 1.051 38.917 38.000 -0.222 0.000 1.262 122 I HN 0.916 nan 8.210 nan 0.000 0.454 123 G N 8.386 116.862 108.800 -0.539 0.000 2.651 123 G HA2 -0.264 3.698 3.960 0.002 0.000 0.315 123 G HA3 -0.264 3.698 3.960 0.002 0.000 0.315 123 G C -1.663 172.913 174.900 -0.541 0.000 1.258 123 G CA 0.335 44.896 45.100 -0.898 0.000 1.002 123 G HN 0.516 nan 8.290 nan 0.000 0.551 124 P HA 0.305 nan 4.420 nan 0.000 0.255 124 P C -0.057 176.898 177.300 -0.575 0.000 1.248 124 P CA 0.221 63.040 63.100 -0.469 0.000 0.807 124 P CB 0.008 31.499 31.700 -0.348 0.000 1.150 125 F N 0.420 120.184 119.950 -0.310 0.000 2.404 125 F HA 0.357 4.885 4.527 0.003 0.000 0.339 125 F C 0.936 176.581 175.800 -0.259 0.000 1.105 125 F CA -0.386 57.450 58.000 -0.273 0.000 1.087 125 F CB 1.217 40.057 39.000 -0.267 0.000 1.143 125 F HN -0.301 nan 8.300 nan 0.000 0.491 126 S N 4.252 119.921 115.700 -0.051 0.000 2.478 126 S HA 0.690 5.161 4.470 0.002 0.000 0.312 126 S C -0.573 173.918 174.600 -0.181 0.000 1.094 126 S CA -0.592 57.538 58.200 -0.116 0.000 1.081 126 S CB 0.849 63.981 63.200 -0.114 0.000 1.007 126 S HN 0.376 nan 8.310 nan 0.000 0.475 127 I N 2.357 122.771 120.570 -0.259 0.000 2.436 127 I HA 0.396 4.567 4.170 0.002 0.000 0.289 127 I C -0.126 175.649 176.117 -0.569 0.000 1.010 127 I CA -0.377 60.647 61.300 -0.461 0.000 1.098 127 I CB 1.972 39.607 38.000 -0.608 0.000 1.266 127 I HN 0.447 nan 8.210 nan 0.000 0.434 128 S N 4.962 120.350 115.700 -0.520 0.000 2.593 128 S HA 0.722 5.193 4.470 0.002 0.000 0.297 128 S C -0.739 173.629 174.600 -0.387 0.000 1.112 128 S CA -0.501 57.497 58.200 -0.337 0.000 1.043 128 S CB 1.400 64.551 63.200 -0.083 0.000 1.054 128 S HN 0.284 nan 8.310 nan 0.000 0.516 129 F N 1.135 121.156 119.950 0.118 0.000 2.561 129 F HA 0.704 5.232 4.527 0.002 0.000 0.321 129 F C -0.456 175.273 175.800 -0.119 0.000 1.065 129 F CA -0.996 57.031 58.000 0.045 0.000 0.934 129 F CB 1.404 40.334 39.000 -0.118 0.000 1.215 129 F HN 0.299 nan 8.300 nan 0.000 0.471 130 L N 2.867 123.975 121.223 -0.191 0.000 2.406 130 L HA 0.445 4.786 4.340 0.002 0.000 0.272 130 L C -0.630 176.087 176.870 -0.255 0.000 0.980 130 L CA -0.664 53.844 54.840 -0.552 0.000 0.831 130 L CB 1.524 42.639 42.059 -1.572 0.000 1.253 130 L HN 0.546 nan 8.230 nan 0.000 0.406 131 K N 2.884 123.182 120.400 -0.169 0.000 2.416 131 K HA 0.317 4.639 4.320 0.002 0.000 0.283 131 K C -0.042 176.255 176.600 -0.504 0.000 1.037 131 K CA 0.212 56.233 56.287 -0.444 0.000 0.995 131 K CB 0.437 32.718 32.500 -0.365 0.000 0.938 131 K HN 0.831 nan 8.250 nan 0.000 0.475 132 T N -0.664 113.565 114.554 -0.542 0.000 2.897 132 T HA 0.375 4.726 4.350 0.002 0.000 0.278 132 T C -0.168 174.342 174.700 -0.318 0.000 0.981 132 T CA -0.985 60.880 62.100 -0.391 0.000 0.973 132 T CB 1.337 70.015 68.868 -0.316 0.000 1.092 132 T HN 0.175 nan 8.240 nan 0.000 0.543 133 V N 2.291 122.089 119.914 -0.193 0.000 2.328 133 V HA 0.606 4.727 4.120 0.002 0.000 0.278 133 V C -0.633 175.426 176.094 -0.058 0.000 1.021 133 V CA -0.355 61.862 62.300 -0.138 0.000 0.838 133 V CB 0.040 31.804 31.823 -0.098 0.000 0.999 133 V HN 1.114 nan 8.190 nan 0.000 0.447 134 H N 5.207 124.139 119.070 -0.231 0.000 3.037 134 H HA 0.409 4.966 4.556 0.002 0.000 0.336 134 H C -2.422 172.804 175.328 -0.170 0.000 1.323 134 H CA -0.918 54.993 56.048 -0.228 0.000 1.159 134 H CB 2.531 32.096 29.762 -0.328 0.000 1.882 134 H HN 0.260 nan 8.280 nan 0.000 0.535 135 P HA -0.036 nan 4.420 nan 0.000 0.225 135 P C -0.362 176.848 177.300 -0.150 0.000 1.148 135 P CA 1.279 64.245 63.100 -0.224 0.000 0.779 135 P CB 0.214 31.805 31.700 -0.182 0.000 0.780 136 V N -6.092 113.705 119.914 -0.195 0.000 3.046 136 V HA 0.501 4.623 4.120 0.002 0.000 0.316 136 V C -0.083 175.924 176.094 -0.146 0.000 1.104 136 V CA -0.960 61.260 62.300 -0.133 0.000 1.006 136 V CB 1.097 32.829 31.823 -0.151 0.000 1.058 136 V HN -0.312 nan 8.190 nan 0.000 0.440 137 T N 1.896 116.367 114.554 -0.139 0.000 2.908 137 T HA 0.327 4.679 4.350 0.002 0.000 0.301 137 T C -0.254 174.253 174.700 -0.321 0.000 1.019 137 T CA 0.532 62.416 62.100 -0.361 0.000 1.152 137 T CB -0.006 68.578 68.868 -0.473 0.000 0.966 137 T HN 1.142 nan 8.240 nan 0.000 0.540 138 C N 4.679 123.587 119.300 -0.652 0.000 3.082 138 C HA 0.747 5.209 4.460 0.002 0.000 0.324 138 C C -1.908 172.584 174.990 -0.829 0.000 1.210 138 C CA -1.112 57.602 59.018 -0.507 0.000 1.366 138 C CB 0.387 27.747 27.740 -0.633 0.000 1.756 138 C HN 0.837 nan 8.230 nan 0.000 0.485 139 F N 3.641 123.590 119.950 -0.001 0.000 2.518 139 F HA 0.677 5.206 4.527 0.003 0.000 0.323 139 F C 0.742 176.564 175.800 0.037 0.000 1.129 139 F CA -0.105 57.913 58.000 0.030 0.000 0.920 139 F CB 1.603 40.733 39.000 0.217 0.000 1.160 139 F HN 0.895 nan 8.300 nan 0.000 0.440 143 I N 3.817 124.223 120.570 -0.274 0.000 2.362 143 I HA 0.384 4.556 4.170 0.002 0.000 0.289 143 I C -0.334 175.714 176.117 -0.116 0.000 0.994 143 I CA -0.585 60.558 61.300 -0.262 0.000 1.158 143 I CB 2.296 40.024 38.000 -0.455 0.000 1.315 143 I HN 0.479 nan 8.210 nan 0.000 0.451 144 T N 4.971 119.480 114.554 -0.074 0.000 2.863 144 T HA 0.837 5.189 4.350 0.002 0.000 0.285 144 T C -0.600 174.073 174.700 -0.044 0.000 1.009 144 T CA -0.749 61.324 62.100 -0.046 0.000 0.989 144 T CB 2.015 70.824 68.868 -0.098 0.000 1.004 144 T HN 0.682 nan 8.240 nan 0.000 0.455 145 A N 1.457 124.210 122.820 -0.112 0.000 2.540 145 A HA 0.859 5.181 4.320 0.002 0.000 0.297 145 A C 0.574 177.960 177.584 -0.329 0.000 1.056 145 A CA -0.026 51.764 52.037 -0.411 0.000 0.700 145 A CB 0.970 19.469 19.000 -0.836 0.000 1.280 145 A HN 1.551 nan 8.150 nan 0.000 0.398 146 G N 2.049 110.678 108.800 -0.284 0.000 2.634 146 G HA2 -0.322 3.640 3.960 0.002 0.000 0.309 146 G HA3 -0.322 3.640 3.960 0.002 0.000 0.309 146 G C 0.404 175.280 174.900 -0.040 0.000 1.265 146 G CA 0.668 45.723 45.100 -0.076 0.000 0.998 146 G HN 1.093 nan 8.290 nan 0.000 0.551 147 N N 2.529 121.232 118.700 0.006 0.000 2.276 147 N HA 0.192 4.934 4.740 0.002 0.000 0.212 147 N C -0.563 174.977 175.510 0.049 0.000 1.127 147 N CA 0.460 53.520 53.050 0.017 0.000 0.834 147 N CB 0.316 38.816 38.487 0.021 0.000 1.014 147 N HN 0.484 nan 8.380 nan 0.000 0.491 148 D N 0.648 121.091 120.400 0.072 0.000 2.248 148 D HA 0.433 5.074 4.640 0.002 0.000 0.246 148 D C 0.106 176.469 176.300 0.105 0.000 1.027 148 D CA -0.234 53.862 54.000 0.161 0.000 0.853 148 D CB 2.339 43.323 40.800 0.307 0.000 1.243 148 D HN -0.058 nan 8.370 nan 0.000 0.462 149 I N 1.300 121.918 120.570 0.080 0.000 2.447 149 I HA 0.278 4.449 4.170 0.002 0.000 0.287 149 I C -0.656 175.422 176.117 -0.065 0.000 1.023 149 I CA -0.894 60.394 61.300 -0.020 0.000 1.083 149 I CB 2.191 40.146 38.000 -0.076 0.000 1.245 149 I HN -0.095 nan 8.210 nan 0.000 0.434 150 V N 6.962 126.834 119.914 -0.069 0.000 2.487 150 V HA 0.441 4.563 4.120 0.002 0.000 0.298 150 V C -0.182 175.875 176.094 -0.062 0.000 1.028 150 V CA -0.722 61.522 62.300 -0.093 0.000 0.860 150 V CB 2.298 34.145 31.823 0.040 0.000 0.991 150 V HN 0.380 nan 8.190 nan 0.000 0.427 151 V N 5.044 124.952 119.914 -0.009 0.000 2.435 151 V HA 0.403 4.524 4.120 0.002 0.000 0.290 151 V C -0.985 175.300 176.094 0.319 0.000 1.030 151 V CA -0.718 61.637 62.300 0.092 0.000 0.881 151 V CB 1.620 33.444 31.823 0.001 0.000 0.983 151 V HN 0.761 nan 8.190 nan 0.000 0.445 152 Y N 4.004 124.394 120.300 0.150 0.000 2.334 152 Y HA 0.361 4.912 4.550 0.003 0.000 0.336 152 Y C 1.359 177.403 175.900 0.240 0.000 0.960 152 Y CA -0.902 57.260 58.100 0.103 0.000 1.164 152 Y CB 2.049 40.523 38.460 0.022 0.000 1.155 152 Y HN 0.711 nan 8.280 nan 0.000 0.478 153 S N 5.168 120.842 115.700 -0.044 0.000 2.474 153 S HA 0.182 4.653 4.470 0.002 0.000 0.235 153 S C 1.424 175.830 174.600 -0.323 0.000 0.997 153 S CA 0.371 58.571 58.200 0.001 0.000 0.949 153 S CB -0.714 62.352 63.200 -0.224 0.000 0.766 153 S HN 1.482 nan 8.310 nan 0.000 0.517 154 A N 1.622 123.793 122.820 -1.082 0.000 5.578 154 A HA -0.227 4.095 4.320 0.002 0.000 0.312 154 A C -0.329 176.984 177.584 -0.452 0.000 1.861 154 A CA 1.446 52.984 52.037 -0.831 0.000 0.719 154 A CB -1.891 16.838 19.000 -0.452 0.000 1.323 154 A HN 0.588 nan 8.150 nan 0.000 0.387 155 D N 0.070 120.142 120.400 -0.548 0.000 2.278 155 D HA 0.726 5.368 4.640 0.002 0.000 0.245 155 D C -0.419 175.531 176.300 -0.583 0.000 1.052 155 D CA 0.778 54.390 54.000 -0.647 0.000 0.834 155 D CB 1.607 41.708 40.800 -1.166 0.000 1.194 155 D HN 0.852 nan 8.370 nan 0.000 0.481 156 S N 0.119 115.661 115.700 -0.264 0.000 2.552 156 S HA 0.498 4.969 4.470 0.002 0.000 0.272 156 S C -0.912 173.686 174.600 -0.002 0.000 1.150 156 S CA -0.737 57.407 58.200 -0.094 0.000 0.849 156 S CB 0.835 64.091 63.200 0.094 0.000 1.113 156 S HN 0.360 nan 8.310 nan 0.000 0.458 157 S N 2.119 117.835 115.700 0.027 0.000 2.645 157 S HA 0.504 4.975 4.470 0.002 0.000 0.266 157 S C -0.370 174.296 174.600 0.111 0.000 1.258 157 S CA -0.491 57.750 58.200 0.069 0.000 0.990 157 S CB 0.202 63.434 63.200 0.053 0.000 0.967 157 S HN 0.768 nan 8.310 nan 0.000 0.556 158 Y N 2.010 122.328 120.300 0.031 0.000 2.632 158 Y HA 0.405 4.957 4.550 0.004 0.000 0.329 158 Y C -0.018 175.937 175.900 0.093 0.000 1.174 158 Y CA -0.339 57.795 58.100 0.056 0.000 1.469 158 Y CB -0.043 38.431 38.460 0.023 0.000 1.242 158 Y HN 0.639 nan 8.280 nan 0.000 0.540 159 I N 6.081 126.312 120.570 -0.566 0.000 2.582 159 I HA 0.449 4.621 4.170 0.002 0.000 0.292 159 I C -2.357 173.346 176.117 -0.691 0.000 1.066 159 I CA -2.662 58.352 61.300 -0.476 0.000 1.053 159 I CB 2.521 40.379 38.000 -0.237 0.000 1.241 159 I HN 0.303 nan 8.210 nan 0.000 0.421 160 P HA -0.090 nan 4.420 nan 0.000 0.225 160 P C 0.869 178.089 177.300 -0.133 0.000 1.148 160 P CA 1.160 64.147 63.100 -0.189 0.000 0.779 160 P CB 0.284 31.986 31.700 0.003 0.000 0.780 161 E N -0.988 119.097 120.200 -0.191 0.000 2.333 161 E HA -0.115 4.237 4.350 0.002 0.000 0.198 161 E C 1.476 177.950 176.600 -0.210 0.000 1.007 161 E CA 0.734 57.012 56.400 -0.202 0.000 0.845 161 E CB -1.019 28.511 29.700 -0.283 0.000 0.766 161 E HN 0.237 nan 8.360 nan 0.000 0.507 162 F N 0.092 119.918 119.950 -0.207 0.000 2.269 162 F HA -0.123 4.405 4.527 0.003 0.000 0.301 162 F C 1.734 177.473 175.800 -0.102 0.000 1.082 162 F CA 0.834 58.752 58.000 -0.138 0.000 1.360 162 F CB -0.161 38.737 39.000 -0.169 0.000 1.041 162 F HN 0.052 nan 8.300 nan 0.000 0.512 163 I N 0.655 121.267 120.570 0.070 0.000 2.133 163 I HA -0.217 3.954 4.170 0.002 0.000 0.238 163 I C -0.358 175.755 176.117 -0.008 0.000 1.074 163 I CA 1.222 62.533 61.300 0.019 0.000 1.342 163 I CB -1.865 36.155 38.000 0.033 0.000 1.053 163 I HN -0.026 nan 8.210 nan 0.000 0.404 164 P HA -0.211 nan 4.420 nan 0.000 0.218 164 P C 1.777 179.082 177.300 0.007 0.000 1.149 164 P CA 1.556 64.653 63.100 -0.005 0.000 0.817 164 P CB -0.236 31.463 31.700 -0.000 0.000 0.785 165 F N 1.376 121.246 119.950 -0.135 0.000 2.171 165 F HA -0.110 4.419 4.527 0.002 0.000 0.300 165 F C 1.570 177.276 175.800 -0.157 0.000 1.090 165 F CA 1.675 59.584 58.000 -0.150 0.000 1.293 165 F CB -0.815 38.064 39.000 -0.201 0.000 1.013 165 F HN -0.126 nan 8.300 nan 0.000 0.486 166 T N -0.761 113.708 114.554 -0.142 0.000 3.069 166 T HA 0.041 4.393 4.350 0.002 0.000 0.252 166 T C 0.394 174.920 174.700 -0.290 0.000 1.053 166 T CA -0.347 61.547 62.100 -0.344 0.000 0.964 166 T CB -0.136 68.370 68.868 -0.603 0.000 1.005 166 T HN -0.125 nan 8.240 nan 0.000 0.532 167 K N 2.972 123.256 120.400 -0.193 0.000 2.477 167 K HA -0.103 4.218 4.320 0.002 0.000 0.275 167 K C 0.074 176.596 176.600 -0.131 0.000 1.054 167 K CA 0.553 56.758 56.287 -0.136 0.000 1.135 167 K CB -0.469 31.973 32.500 -0.096 0.000 0.854 167 K HN 0.036 nan 8.250 nan 0.000 0.484 168 D N 1.014 121.357 120.400 -0.096 0.000 3.059 168 D HA -0.234 4.407 4.640 0.002 0.000 0.220 168 D C -0.538 175.722 176.300 -0.067 0.000 1.169 168 D CA 1.395 55.359 54.000 -0.060 0.000 0.902 168 D CB -1.681 39.093 40.800 -0.045 0.000 1.116 168 D HN 0.729 nan 8.370 nan 0.000 0.417 169 A N 0.536 123.287 122.820 -0.115 0.000 2.540 169 A HA 0.029 4.350 4.320 0.002 0.000 0.239 169 A C 1.401 178.960 177.584 -0.041 0.000 1.061 169 A CA 0.594 52.565 52.037 -0.110 0.000 0.758 169 A CB 0.414 19.313 19.000 -0.168 0.000 0.991 169 A HN 0.105 nan 8.150 nan 0.000 0.502 170 D N 0.178 120.571 120.400 -0.012 0.000 2.144 170 D HA -0.048 4.594 4.640 0.002 0.000 0.200 170 D C 0.174 176.446 176.300 -0.045 0.000 0.978 170 D CA 1.463 55.512 54.000 0.082 0.000 0.833 170 D CB 0.063 41.020 40.800 0.263 0.000 0.961 170 D HN 0.375 nan 8.370 nan 0.000 0.470 171 L N -0.125 120.925 121.223 -0.287 0.000 2.464 171 L HA 0.362 4.704 4.340 0.002 0.000 0.266 171 L C -1.836 174.952 176.870 -0.136 0.000 0.965 171 L CA -0.814 53.788 54.840 -0.395 0.000 0.833 171 L CB 2.288 43.687 42.059 -1.099 0.000 1.296 171 L HN -0.287 nan 8.230 nan 0.000 0.405 172 F N 6.519 126.329 119.950 -0.233 0.000 2.347 172 F HA 0.571 5.099 4.527 0.002 0.000 0.366 172 F C -0.618 175.081 175.800 -0.167 0.000 1.107 172 F CA -1.485 56.408 58.000 -0.179 0.000 1.058 172 F CB 0.726 39.614 39.000 -0.187 0.000 1.236 172 F HN 0.317 nan 8.300 nan 0.000 0.456 173 I N 6.690 127.189 120.570 -0.119 0.000 2.291 173 I HA 0.178 4.349 4.170 0.002 0.000 0.292 173 I C -0.355 175.513 176.117 -0.414 0.000 1.064 173 I CA -0.226 60.919 61.300 -0.259 0.000 1.269 173 I CB 0.508 38.382 38.000 -0.210 0.000 1.418 173 I HN 0.521 nan 8.210 nan 0.000 0.485 174 C N 6.534 125.438 119.300 -0.661 0.000 2.408 174 C HA 0.402 4.864 4.460 0.002 0.000 0.321 174 C C 0.177 174.923 174.990 -0.407 0.000 1.245 174 C CA -0.627 57.903 59.018 -0.812 0.000 1.523 174 C CB 0.934 27.772 27.740 -1.504 0.000 2.178 174 C HN 0.900 nan 8.230 nan 0.000 0.488 175 E N 2.562 122.591 120.200 -0.285 0.000 2.413 175 E HA 0.231 4.582 4.350 0.002 0.000 0.263 175 E C -0.440 176.052 176.600 -0.180 0.000 1.015 175 E CA -0.069 56.244 56.400 -0.146 0.000 0.916 175 E CB 0.413 30.008 29.700 -0.175 0.000 0.947 175 E HN 0.598 nan 8.360 nan 0.000 0.440 176 C N 5.493 124.716 119.300 -0.129 0.000 3.498 176 C HA 0.352 4.813 4.460 0.002 0.000 0.218 176 C C -0.441 174.449 174.990 -0.165 0.000 1.284 176 C CA -0.753 58.171 59.018 -0.157 0.000 1.343 176 C CB -1.304 26.327 27.740 -0.182 0.000 1.825 176 C HN 0.828 nan 8.230 nan 0.000 0.518 180 A N 0.247 123.171 122.820 0.173 0.000 1.986 180 A HA -0.255 4.067 4.320 0.002 0.000 0.220 180 A C 1.445 179.089 177.584 0.101 0.000 1.171 180 A CA 2.552 54.657 52.037 0.112 0.000 0.640 180 A CB -1.225 17.857 19.000 0.137 0.000 0.811 180 A HN 0.964 nan 8.150 nan 0.000 0.451 181 H N -1.678 117.453 119.070 0.101 0.000 2.547 181 H HA 0.360 4.918 4.556 0.003 0.000 0.266 181 H C 0.578 175.952 175.328 0.075 0.000 0.988 181 H CA 0.335 56.425 56.048 0.070 0.000 1.147 181 H CB -0.214 29.579 29.762 0.052 0.000 1.365 181 H HN 0.529 nan 8.280 nan 0.000 0.589 182 Q N 1.200 120.849 119.800 -0.253 0.000 2.235 182 Q HA 0.213 4.555 4.340 0.002 0.000 0.256 182 Q C -0.635 175.342 176.000 -0.038 0.000 0.951 182 Q CA -0.796 54.906 55.803 -0.169 0.000 0.890 182 Q CB 1.901 30.517 28.738 -0.203 0.000 1.279 182 Q HN 0.509 nan 8.270 nan 0.000 0.444 183 E N 0.648 120.850 120.200 0.003 0.000 2.265 183 E HA 0.150 4.502 4.350 0.002 0.000 0.272 183 E C -0.059 176.566 176.600 0.042 0.000 1.067 183 E CA -0.093 56.322 56.400 0.026 0.000 0.900 183 E CB 0.830 30.552 29.700 0.035 0.000 1.017 183 E HN 0.705 nan 8.360 nan 0.000 0.431 184 A N 3.337 126.187 122.820 0.049 0.000 2.013 184 A HA 0.229 4.550 4.320 0.002 0.000 0.204 184 A C 2.042 179.680 177.584 0.090 0.000 1.262 184 A CA 0.700 52.789 52.037 0.086 0.000 0.800 184 A CB -0.058 18.989 19.000 0.079 0.000 0.909 184 A HN 0.627 nan 8.150 nan 0.000 0.472 185 A N 1.865 124.724 122.820 0.064 0.000 1.940 185 A HA -0.217 4.104 4.320 0.002 0.000 0.219 185 A C 2.086 179.687 177.584 0.028 0.000 1.176 185 A CA 2.086 54.154 52.037 0.052 0.000 0.631 185 A CB -0.634 18.397 19.000 0.052 0.000 0.814 185 A HN 0.666 nan 8.150 nan 0.000 0.446 186 K N -0.520 119.898 120.400 0.030 0.000 2.211 186 K HA 0.007 4.329 4.320 0.002 0.000 0.204 186 K C 1.518 178.119 176.600 0.002 0.000 1.047 186 K CA 1.500 57.797 56.287 0.016 0.000 0.935 186 K CB -0.363 32.152 32.500 0.026 0.000 0.728 186 K HN 0.319 nan 8.250 nan 0.000 0.452 187 A N 0.862 123.693 122.820 0.018 0.000 2.308 187 A HA 0.357 4.679 4.320 0.002 0.000 0.217 187 A C 1.232 178.702 177.584 -0.190 0.000 1.216 187 A CA 0.307 52.336 52.037 -0.013 0.000 0.864 187 A CB -0.128 18.958 19.000 0.143 0.000 0.902 187 A HN 0.557 nan 8.150 nan 0.000 0.499 188 G N -0.308 108.413 108.800 -0.131 0.000 2.198 188 G HA2 -0.198 3.763 3.960 0.002 0.000 0.257 188 G HA3 -0.198 3.763 3.960 0.002 0.000 0.257 188 G C -0.044 174.746 174.900 -0.183 0.000 1.042 188 G CA 0.481 45.509 45.100 -0.120 0.000 0.791 188 G HN 0.661 nan 8.290 nan 0.000 0.502 192 S N -0.384 115.282 115.700 -0.056 0.000 2.399 192 S HA -0.160 4.312 4.470 0.002 0.000 0.231 192 S C 1.537 176.126 174.600 -0.018 0.000 1.022 192 S CA 2.084 60.258 58.200 -0.044 0.000 0.983 192 S CB -0.827 62.363 63.200 -0.018 0.000 0.803 192 S HN 0.624 nan 8.310 nan 0.000 0.480 193 T N 2.564 117.113 114.554 -0.009 0.000 2.708 193 T HA -0.094 4.257 4.350 0.002 0.000 0.266 193 T C 1.748 176.421 174.700 -0.044 0.000 1.037 193 T CA 1.782 63.874 62.100 -0.013 0.000 1.146 193 T CB -0.418 68.442 68.868 -0.015 0.000 0.865 193 T HN 0.625 nan 8.240 nan 0.000 0.435 194 E N 0.404 120.565 120.200 -0.065 0.000 2.072 194 E HA -0.068 4.283 4.350 0.002 0.000 0.191 194 E C 2.396 179.000 176.600 0.006 0.000 0.985 194 E CA 0.800 57.144 56.400 -0.093 0.000 0.801 194 E CB -0.238 29.429 29.700 -0.055 0.000 0.750 194 E HN 0.221 nan 8.360 nan 0.000 0.452 195 V N 1.466 121.368 119.914 -0.020 0.000 2.295 195 V HA -0.288 3.833 4.120 0.002 0.000 0.246 195 V C 2.336 178.416 176.094 -0.024 0.000 1.049 195 V CA 1.934 64.206 62.300 -0.046 0.000 1.024 195 V CB -0.751 30.986 31.823 -0.143 0.000 0.648 195 V HN 0.337 nan 8.190 nan 0.000 0.447 196 A N 0.650 123.458 122.820 -0.021 0.000 1.972 196 A HA -0.205 4.116 4.320 0.002 0.000 0.219 196 A C 2.564 180.160 177.584 0.019 0.000 1.169 196 A CA 2.173 54.214 52.037 0.007 0.000 0.635 196 A CB -0.746 18.304 19.000 0.083 0.000 0.810 196 A HN 0.695 nan 8.150 nan 0.000 0.446 197 S N 0.319 116.032 115.700 0.021 0.000 2.368 197 S HA -0.170 4.302 4.470 0.002 0.000 0.225 197 S C 1.890 176.528 174.600 0.063 0.000 1.030 197 S CA 1.510 59.729 58.200 0.032 0.000 0.999 197 S CB -0.799 62.381 63.200 -0.033 0.000 0.844 197 S HN 0.493 nan 8.310 nan 0.000 0.459 198 I N 2.488 123.117 120.570 0.099 0.000 2.142 198 I HA -0.143 4.028 4.170 0.002 0.000 0.240 198 I C 3.170 179.244 176.117 -0.073 0.000 1.078 198 I CA 1.199 62.544 61.300 0.075 0.000 1.343 198 I CB -0.837 37.237 38.000 0.124 0.000 1.046 198 I HN 0.447 nan 8.210 nan 0.000 0.405 199 A N 0.855 123.583 122.820 -0.153 0.000 1.908 199 A HA -0.291 4.030 4.320 0.002 0.000 0.218 199 A C 2.413 179.774 177.584 -0.371 0.000 1.181 199 A CA 2.198 53.932 52.037 -0.505 0.000 0.627 199 A CB -0.613 17.653 19.000 -1.222 0.000 0.818 199 A HN 0.407 nan 8.150 nan 0.000 0.445 200 K N -0.626 119.731 120.400 -0.072 0.000 2.002 200 K HA -0.206 4.115 4.320 0.002 0.000 0.209 200 K C 1.351 178.010 176.600 0.097 0.000 1.048 200 K CA 1.791 58.203 56.287 0.209 0.000 0.930 200 K CB -0.289 32.342 32.500 0.218 0.000 0.714 200 K HN 0.341 nan 8.250 nan 0.000 0.438 201 D N 0.167 120.596 120.400 0.048 0.000 2.178 201 D HA -0.106 4.536 4.640 0.002 0.000 0.201 201 D C 1.479 177.783 176.300 0.007 0.000 0.980 201 D CA 1.261 55.284 54.000 0.039 0.000 0.842 201 D CB -0.008 40.825 40.800 0.056 0.000 0.948 201 D HN 0.391 nan 8.370 nan 0.000 0.472 202 A N 0.235 123.031 122.820 -0.038 0.000 2.238 202 A HA 0.020 4.341 4.320 0.002 0.000 0.210 202 A C 0.819 178.370 177.584 -0.055 0.000 1.179 202 A CA 0.315 52.304 52.037 -0.080 0.000 0.827 202 A CB -0.267 18.624 19.000 -0.182 0.000 0.856 202 A HN 0.162 nan 8.150 nan 0.000 0.488 203 N N -0.801 117.902 118.700 0.005 0.000 2.738 203 N HA -0.145 4.596 4.740 0.002 0.000 0.249 203 N C 0.018 175.559 175.510 0.053 0.000 1.047 203 N CA 0.791 53.880 53.050 0.065 0.000 0.707 203 N CB -2.212 36.298 38.487 0.039 0.000 0.937 203 N HN 0.953 nan 8.380 nan 0.000 0.545 204 V N -1.835 118.087 119.914 0.013 0.000 3.051 204 V HA 0.220 4.342 4.120 0.002 0.000 0.306 204 V C 1.663 177.858 176.094 0.169 0.000 1.083 204 V CA 0.491 62.797 62.300 0.009 0.000 1.104 204 V CB 1.372 33.139 31.823 -0.093 0.000 1.027 204 V HN 0.385 nan 8.190 nan 0.000 0.483 205 K N 1.211 121.692 120.400 0.134 0.000 2.044 205 K HA 0.146 4.467 4.320 0.002 0.000 0.204 205 K C 0.575 177.315 176.600 0.233 0.000 1.045 205 K CA 1.137 57.519 56.287 0.158 0.000 0.951 205 K CB 0.159 32.750 32.500 0.150 0.000 0.738 205 K HN 0.918 nan 8.250 nan 0.000 0.443 206 E N 0.903 121.238 120.200 0.225 0.000 2.246 206 E HA 0.198 4.549 4.350 0.002 0.000 0.266 206 E C -1.763 174.926 176.600 0.148 0.000 0.880 206 E CA -0.682 55.874 56.400 0.261 0.000 0.762 206 E CB 2.144 32.022 29.700 0.296 0.000 1.180 206 E HN 0.011 nan 8.360 nan 0.000 0.416 207 L N 4.186 125.516 121.223 0.178 0.000 2.287 207 L HA 0.441 4.782 4.340 0.002 0.000 0.287 207 L C -1.578 175.259 176.870 -0.055 0.000 1.022 207 L CA -0.741 54.108 54.840 0.014 0.000 0.814 207 L CB 1.074 43.113 42.059 -0.033 0.000 1.217 207 L HN 0.471 nan 8.230 nan 0.000 0.420 208 L N 6.209 127.329 121.223 -0.170 0.000 2.298 208 L HA 0.531 4.872 4.340 0.002 0.000 0.284 208 L C -1.195 175.519 176.870 -0.261 0.000 1.013 208 L CA -0.196 54.510 54.840 -0.224 0.000 0.824 208 L CB 1.165 43.087 42.059 -0.229 0.000 1.221 208 L HN 0.570 nan 8.230 nan 0.000 0.418 209 L N 5.156 126.241 121.223 -0.230 0.000 2.290 209 L HA 0.542 4.884 4.340 0.002 0.000 0.284 209 L C 0.481 177.245 176.870 -0.176 0.000 1.078 209 L CA 0.023 54.734 54.840 -0.214 0.000 0.815 209 L CB 1.193 43.145 42.059 -0.178 0.000 1.162 209 L HN 0.696 nan 8.230 nan 0.000 0.435 210 T N 0.235 114.722 114.554 -0.112 0.000 2.654 210 T HA 0.268 4.620 4.350 0.002 0.000 0.289 210 T C -0.144 174.619 174.700 0.105 0.000 1.062 210 T CA -0.321 61.790 62.100 0.019 0.000 1.041 210 T CB 0.784 69.742 68.868 0.149 0.000 1.417 210 T HN 0.762 nan 8.240 nan 0.000 0.510 211 H N 0.806 119.915 119.070 0.064 0.000 2.748 211 H HA -0.115 4.442 4.556 0.002 0.000 0.322 211 H C -0.642 174.647 175.328 -0.065 0.000 1.208 211 H CA 0.536 56.607 56.048 0.039 0.000 1.151 211 H CB -1.319 28.496 29.762 0.088 0.000 1.505 211 H HN 0.338 nan 8.280 nan 0.000 0.429 212 L N 1.931 123.093 121.223 -0.101 0.000 2.417 212 L HA 0.284 4.626 4.340 0.002 0.000 0.268 212 L C -1.434 175.373 176.870 -0.104 0.000 1.158 212 L CA -1.554 53.203 54.840 -0.139 0.000 0.819 212 L CB 0.487 42.382 42.059 -0.273 0.000 1.112 212 L HN 0.206 nan 8.230 nan 0.000 0.458 213 P HA 0.139 nan 4.420 nan 0.000 0.276 213 P C -0.713 176.538 177.300 -0.083 0.000 1.261 213 P CA -0.292 62.782 63.100 -0.043 0.000 0.800 213 P CB 0.754 32.456 31.700 0.005 0.000 1.066 214 H N -2.330 116.821 119.070 0.136 0.000 2.592 214 H HA 0.201 4.758 4.556 0.002 0.000 0.279 214 H C 0.602 176.008 175.328 0.131 0.000 1.089 214 H CA 0.082 56.167 56.048 0.062 0.000 1.150 214 H CB -0.020 29.724 29.762 -0.030 0.000 1.575 214 H HN 0.414 nan 8.280 nan 0.000 0.547 215 T N -2.546 112.172 114.554 0.273 0.000 2.942 215 T HA 0.651 5.003 4.350 0.002 0.000 0.289 215 T C 0.910 175.764 174.700 0.255 0.000 1.044 215 T CA -0.322 61.917 62.100 0.231 0.000 1.023 215 T CB 2.194 71.188 68.868 0.210 0.000 1.123 215 T HN 0.391 nan 8.240 nan 0.000 0.512 216 G N 1.591 110.462 108.800 0.119 0.000 2.645 216 G HA2 -0.162 3.800 3.960 0.002 0.000 0.246 216 G HA3 -0.162 3.800 3.960 0.002 0.000 0.246 216 G C -0.855 174.125 174.900 0.132 0.000 1.322 216 G CA -0.414 44.696 45.100 0.016 0.000 0.898 216 G HN 1.027 nan 8.290 nan 0.000 0.573 217 N N 1.614 120.385 118.700 0.119 0.000 2.558 217 N HA 0.464 5.206 4.740 0.002 0.000 0.242 217 N C -1.826 173.849 175.510 0.276 0.000 0.979 217 N CA -1.403 51.745 53.050 0.164 0.000 0.931 217 N CB 1.855 40.393 38.487 0.086 0.000 1.122 217 N HN 0.134 nan 8.380 nan 0.000 0.508 218 P HA -0.096 nan 4.420 nan 0.000 0.221 218 P C 1.039 178.409 177.300 0.117 0.000 1.145 218 P CA 0.818 64.040 63.100 0.204 0.000 0.795 218 P CB 0.407 32.168 31.700 0.102 0.000 0.775 219 A N -0.083 122.793 122.820 0.094 0.000 2.070 219 A HA -0.204 4.118 4.320 0.002 0.000 0.220 219 A C 1.776 179.409 177.584 0.082 0.000 1.159 219 A CA 1.678 53.745 52.037 0.050 0.000 0.656 219 A CB -1.198 17.818 19.000 0.027 0.000 0.800 219 A HN 0.097 nan 8.150 nan 0.000 0.453 220 D N 0.198 120.691 120.400 0.155 0.000 2.218 220 D HA -0.123 4.518 4.640 0.002 0.000 0.204 220 D C 1.752 178.165 176.300 0.188 0.000 0.976 220 D CA 0.833 54.938 54.000 0.176 0.000 0.853 220 D CB -0.313 40.615 40.800 0.213 0.000 0.939 220 D HN 0.520 nan 8.370 nan 0.000 0.481 221 L N 0.044 121.365 121.223 0.163 0.000 2.083 221 L HA -0.151 4.191 4.340 0.002 0.000 0.209 221 L C 2.439 179.327 176.870 0.030 0.000 1.083 221 L CA 0.546 55.413 54.840 0.046 0.000 0.752 221 L CB -0.386 41.612 42.059 -0.102 0.000 0.899 221 L HN -0.037 nan 8.230 nan 0.000 0.433 222 V N -0.637 119.292 119.914 0.025 0.000 2.307 222 V HA -0.271 3.851 4.120 0.002 0.000 0.245 222 V C 2.563 178.683 176.094 0.044 0.000 1.045 222 V CA 2.349 64.663 62.300 0.023 0.000 1.024 222 V CB -0.794 31.032 31.823 0.004 0.000 0.651 222 V HN 0.468 nan 8.190 nan 0.000 0.449 223 T N -0.177 114.407 114.554 0.050 0.000 2.665 223 T HA -0.255 4.096 4.350 0.002 0.000 0.268 223 T C 1.790 176.526 174.700 0.059 0.000 1.035 223 T CA 1.991 64.122 62.100 0.051 0.000 1.151 223 T CB -0.277 68.623 68.868 0.053 0.000 0.862 223 T HN 0.612 nan 8.240 nan 0.000 0.438 224 E N 0.982 121.228 120.200 0.076 0.000 2.047 224 E HA -0.028 4.323 4.350 0.002 0.000 0.191 224 E C 2.597 179.238 176.600 0.068 0.000 0.987 224 E CA 0.990 57.438 56.400 0.079 0.000 0.799 224 E CB -0.248 29.516 29.700 0.106 0.000 0.752 224 E HN 0.479 nan 8.360 nan 0.000 0.449 225 A N 1.485 124.345 122.820 0.067 0.000 1.933 225 A HA -0.200 4.121 4.320 0.002 0.000 0.218 225 A C 1.907 179.564 177.584 0.122 0.000 1.175 225 A CA 1.359 53.448 52.037 0.087 0.000 0.628 225 A CB -0.278 18.768 19.000 0.077 0.000 0.814 225 A HN 0.035 nan 8.150 nan 0.000 0.444 226 K N -0.381 120.073 120.400 0.090 0.000 2.283 226 K HA -0.120 4.202 4.320 0.002 0.000 0.202 226 K C 2.002 178.628 176.600 0.043 0.000 1.048 226 K CA 1.225 57.549 56.287 0.063 0.000 0.948 226 K CB -0.114 32.406 32.500 0.034 0.000 0.742 226 K HN 0.623 nan 8.250 nan 0.000 0.458 227 Q N -0.112 119.718 119.800 0.050 0.000 2.364 227 Q HA -0.056 4.285 4.340 0.002 0.000 0.207 227 Q C 1.498 177.526 176.000 0.047 0.000 0.970 227 Q CA 0.898 56.724 55.803 0.039 0.000 0.888 227 Q CB 0.176 28.936 28.738 0.038 0.000 0.951 227 Q HN 0.361 nan 8.270 nan 0.000 0.469 228 I N -1.747 118.870 120.570 0.078 0.000 3.443 228 I HA 0.053 4.225 4.170 0.002 0.000 0.277 228 I C 0.160 176.373 176.117 0.160 0.000 1.169 228 I CA -0.144 61.215 61.300 0.097 0.000 1.419 228 I CB 0.593 38.648 38.000 0.092 0.000 1.331 228 I HN -0.008 nan 8.210 nan 0.000 0.458 229 F N 1.585 121.544 119.950 0.014 0.000 2.427 229 F HA 0.285 4.813 4.527 0.002 0.000 0.346 229 F C 1.292 177.102 175.800 0.016 0.000 1.120 229 F CA -1.334 56.676 58.000 0.017 0.000 1.033 229 F CB 1.302 40.318 39.000 0.026 0.000 1.126 229 F HN -0.055 nan 8.300 nan 0.000 0.462 230 S N 2.841 118.186 115.700 -0.593 0.000 2.558 230 S HA 0.300 4.772 4.470 0.002 0.000 0.217 230 S C 0.965 175.136 174.600 -0.716 0.000 0.975 230 S CA 0.132 58.035 58.200 -0.496 0.000 0.912 230 S CB -0.560 62.485 63.200 -0.258 0.000 0.776 230 S HN 0.765 nan 8.310 nan 0.000 0.526 231 G N 0.730 108.601 108.800 -1.548 0.000 2.509 231 G HA2 0.421 4.382 3.960 0.002 0.000 0.269 231 G HA3 0.421 4.382 3.960 0.002 0.000 0.269 231 G C -0.764 173.896 174.900 -0.401 0.000 1.416 231 G CA -0.706 43.803 45.100 -0.984 0.000 1.052 231 G HN 0.430 nan 8.290 nan 0.000 0.542 232 H N -0.513 118.546 119.070 -0.019 0.000 2.722 232 H HA 0.357 4.914 4.556 0.002 0.000 0.328 232 H C -0.014 175.431 175.328 0.196 0.000 1.067 232 H CA -0.004 56.095 56.048 0.085 0.000 1.447 232 H CB 0.630 30.465 29.762 0.123 0.000 1.469 232 H HN 0.123 nan 8.280 nan 0.000 0.544 233 I N 2.773 123.487 120.570 0.240 0.000 2.499 233 I HA 0.210 4.382 4.170 0.002 0.000 0.288 233 I C -0.181 175.961 176.117 0.042 0.000 1.048 233 I CA -0.394 61.005 61.300 0.165 0.000 1.062 233 I CB 2.059 40.157 38.000 0.163 0.000 1.238 233 I HN 0.387 nan 8.210 nan 0.000 0.426 234 T N 6.139 120.668 114.554 -0.041 0.000 2.876 234 T HA 0.457 4.809 4.350 0.002 0.000 0.289 234 T C -0.679 173.889 174.700 -0.220 0.000 1.014 234 T CA -0.496 61.509 62.100 -0.159 0.000 0.986 234 T CB 2.132 70.823 68.868 -0.294 0.000 1.021 234 T HN 0.224 nan 8.240 nan 0.000 0.458 235 L N 3.351 124.445 121.223 -0.215 0.000 2.331 235 L HA 0.676 5.017 4.340 0.002 0.000 0.278 235 L C 0.570 177.232 176.870 -0.347 0.000 1.106 235 L CA -0.168 54.525 54.840 -0.244 0.000 0.824 235 L CB 0.228 42.173 42.059 -0.189 0.000 1.142 235 L HN 0.846 nan 8.230 nan 0.000 0.443 236 A N 5.315 127.883 122.820 -0.420 0.000 2.520 236 A HA 0.403 4.724 4.320 0.002 0.000 0.235 236 A C -0.240 176.757 177.584 -0.979 0.000 1.065 236 A CA 0.231 51.916 52.037 -0.588 0.000 0.764 236 A CB -0.266 18.491 19.000 -0.405 0.000 1.002 236 A HN 0.953 nan 8.150 nan 0.000 0.502 237 H N -0.559 117.897 119.070 -1.023 0.000 3.017 237 H HA 0.454 5.012 4.556 0.002 0.000 0.346 237 H C -0.892 174.144 175.328 -0.485 0.000 1.286 237 H CA -0.497 54.883 56.048 -1.114 0.000 1.120 237 H CB 0.269 29.737 29.762 -0.489 0.000 1.860 237 H HN 0.456 nan 8.280 nan 0.000 0.542 238 S N 0.077 115.761 115.700 -0.027 0.000 2.544 238 S HA 0.293 4.764 4.470 0.002 0.000 0.290 238 S C 1.403 176.055 174.600 0.087 0.000 1.276 238 S CA 1.058 59.368 58.200 0.182 0.000 1.075 238 S CB -0.067 63.334 63.200 0.334 0.000 0.849 238 S HN 1.094 nan 8.310 nan 0.000 0.494 239 G N 2.140 110.958 108.800 0.030 0.000 2.162 239 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 239 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 239 G C -0.025 174.766 174.900 -0.181 0.000 0.976 239 G CA 0.211 45.299 45.100 -0.019 0.000 0.655 239 G HN 0.829 nan 8.290 nan 0.000 0.533 240 Y N 0.871 120.832 120.300 -0.565 0.000 2.810 240 Y HA 0.361 4.913 4.550 0.003 0.000 0.332 240 Y C 0.365 176.115 175.900 -0.250 0.000 1.243 240 Y CA 0.334 58.118 58.100 -0.527 0.000 1.537 240 Y CB 0.657 38.682 38.460 -0.724 0.000 1.265 240 Y HN 0.202 nan 8.280 nan 0.000 0.572 241 V N 8.107 127.477 119.914 -0.906 0.000 2.448 241 V HA 0.156 4.277 4.120 0.002 0.000 0.295 241 V C -0.902 174.701 176.094 -0.818 0.000 1.025 241 V CA -0.991 60.905 62.300 -0.673 0.000 0.859 241 V CB 1.139 32.740 31.823 -0.370 0.000 0.988 241 V HN 0.848 nan 8.190 nan 0.000 0.431 242 W N 5.405 126.324 121.300 -0.635 0.000 2.478 242 W HA 0.607 5.269 4.660 0.003 0.000 0.318 242 W C -0.382 176.023 176.519 -0.190 0.000 1.062 242 W CA -0.305 56.837 57.345 -0.339 0.000 1.210 242 W CB 1.283 30.667 29.460 -0.126 0.000 1.325 242 W HN 0.591 nan 8.180 nan 0.000 0.496 243 N N 3.201 121.258 118.700 -1.072 0.000 2.238 243 N HA 0.400 5.141 4.740 0.002 0.000 0.302 243 N C -0.507 174.164 175.510 -1.398 0.000 1.072 243 N CA -0.750 51.742 53.050 -0.931 0.000 0.792 243 N CB 1.953 40.144 38.487 -0.493 0.000 1.425 243 N HN 0.309 nan 8.380 nan 0.000 0.478 244 S N 0.000 115.092 115.700 -1.014 0.000 2.498 244 S HA 0.000 4.471 4.470 0.002 0.000 0.327 244 S CA 0.000 57.853 58.200 -0.578 0.000 1.107 244 S CB 0.000 63.068 63.200 -0.220 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517