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 1pyw_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 D N 0.893 121.289 120.400 -0.005 0.000 2.412 2 D HA 0.444 5.084 4.640 -0.001 0.000 0.224 2 D C 1.402 177.694 176.300 -0.013 0.000 1.093 2 D CA 0.077 54.073 54.000 -0.006 0.000 0.850 2 D CB 1.359 42.155 40.800 -0.006 0.000 1.046 2 D HN 0.412 nan 8.370 nan 0.000 0.507 3 T N 0.428 114.974 114.554 -0.012 0.000 3.054 3 T HA 0.229 4.578 4.350 -0.001 0.000 0.255 3 T C 0.843 175.527 174.700 -0.027 0.000 1.035 3 T CA -0.452 61.637 62.100 -0.019 0.000 0.941 3 T CB 0.174 69.035 68.868 -0.012 0.000 1.026 3 T HN 0.152 nan 8.240 nan 0.000 0.533 4 R N 3.234 123.720 120.500 -0.023 0.000 2.640 4 R HA 0.302 4.641 4.340 -0.001 0.000 0.270 4 R C -2.201 174.046 176.300 -0.088 0.000 1.024 4 R CA -1.106 54.979 56.100 -0.026 0.000 1.085 4 R CB -0.334 29.966 30.300 -0.000 0.000 0.963 4 R HN 0.310 nan 8.270 nan 0.000 0.426 5 P HA 0.091 nan 4.420 nan 0.000 0.272 5 P C -0.830 176.133 177.300 -0.561 0.000 1.223 5 P CA -0.097 62.807 63.100 -0.327 0.000 0.784 5 P CB 0.842 32.349 31.700 -0.322 0.000 0.923 6 R N 1.684 121.817 120.500 -0.612 0.000 2.604 6 R HA 0.598 4.938 4.340 -0.001 0.000 0.287 6 R C -0.563 175.275 176.300 -0.770 0.000 0.970 6 R CA -0.618 55.168 56.100 -0.524 0.000 0.946 6 R CB 0.625 30.787 30.300 -0.230 0.000 1.127 6 R HN 0.440 nan 8.270 nan 0.000 0.473 7 F N 1.818 121.778 119.950 0.018 0.000 2.536 7 F HA 0.398 4.925 4.527 -0.000 0.000 0.322 7 F C -0.215 175.605 175.800 0.034 0.000 1.144 7 F CA -0.957 57.056 58.000 0.021 0.000 0.924 7 F CB 1.436 40.517 39.000 0.134 0.000 1.181 7 F HN 0.168 nan 8.300 nan 0.000 0.438 8 L N 4.307 125.581 121.223 0.084 0.000 2.342 8 L HA 0.644 4.983 4.340 -0.001 0.000 0.271 8 L C -1.697 175.325 176.870 0.253 0.000 1.008 8 L CA -0.749 54.162 54.840 0.118 0.000 0.818 8 L CB 2.140 44.201 42.059 0.003 0.000 1.296 8 L HN 0.745 nan 8.230 nan 0.000 0.427 9 W N 6.090 127.445 121.300 0.092 0.000 2.900 9 W HA 0.492 5.152 4.660 -0.000 0.000 0.336 9 W C -1.815 174.761 176.519 0.096 0.000 1.064 9 W CA -0.487 56.941 57.345 0.138 0.000 1.237 9 W CB 1.986 31.558 29.460 0.185 0.000 1.391 9 W HN 0.607 nan 8.180 nan 0.000 0.468 10 Q N 4.067 123.587 119.800 -0.468 0.000 2.377 10 Q HA 0.572 4.911 4.340 -0.001 0.000 0.271 10 Q C -1.508 174.113 176.000 -0.633 0.000 1.077 10 Q CA -1.158 54.418 55.803 -0.378 0.000 0.820 10 Q CB 3.422 32.028 28.738 -0.221 0.000 1.347 10 Q HN 0.402 nan 8.270 nan 0.000 0.444 11 L N 1.687 122.713 121.223 -0.328 0.000 2.406 11 L HA 0.529 4.869 4.340 -0.001 0.000 0.272 11 L C -1.765 174.955 176.870 -0.250 0.000 0.980 11 L CA -0.102 54.550 54.840 -0.314 0.000 0.831 11 L CB 1.524 43.520 42.059 -0.106 0.000 1.253 11 L HN 0.469 nan 8.230 nan 0.000 0.406 12 K N 4.968 125.155 120.400 -0.354 0.000 2.375 12 K HA 0.630 4.950 4.320 -0.001 0.000 0.249 12 K C -1.679 174.700 176.600 -0.369 0.000 0.942 12 K CA -0.373 55.788 56.287 -0.210 0.000 0.806 12 K CB 2.311 34.754 32.500 -0.094 0.000 1.227 12 K HN 0.373 nan 8.250 nan 0.000 0.430 13 F N 1.658 121.654 119.950 0.077 0.000 2.496 13 F HA 0.256 4.782 4.527 -0.001 0.000 0.341 13 F C -0.207 175.693 175.800 0.168 0.000 1.134 13 F CA -0.724 57.345 58.000 0.115 0.000 0.968 13 F CB 1.713 40.772 39.000 0.098 0.000 1.205 13 F HN 0.328 nan 8.300 nan 0.000 0.436 14 E N 2.660 123.026 120.200 0.276 0.000 2.133 14 E HA 0.436 4.785 4.350 -0.001 0.000 0.274 14 E C -1.206 175.465 176.600 0.118 0.000 0.930 14 E CA -0.697 55.792 56.400 0.149 0.000 0.770 14 E CB 1.605 31.386 29.700 0.135 0.000 1.104 14 E HN 0.432 nan 8.360 nan 0.000 0.403 15 c N 3.892 122.461 118.600 -0.052 0.000 2.251 15 c HA 0.253 4.822 4.570 -0.001 0.000 0.323 15 c C -0.073 173.670 174.090 -0.578 0.000 1.241 15 c CA -0.677 55.496 56.329 -0.259 0.000 1.601 15 c CB -0.712 41.628 42.510 -0.284 0.000 2.251 15 c HN 0.677 nan 8.230 nan 0.000 0.488 16 H N 2.899 121.714 119.070 -0.425 0.000 2.552 16 H HA 0.333 4.888 4.556 -0.001 0.000 0.311 16 H C -0.804 174.146 175.328 -0.629 0.000 1.071 16 H CA 0.085 55.893 56.048 -0.400 0.000 1.307 16 H CB 0.855 30.538 29.762 -0.131 0.000 1.416 16 H HN 0.508 nan 8.280 nan 0.000 0.464 17 F N 3.321 123.105 119.950 -0.276 0.000 2.436 17 F HA 0.304 4.831 4.527 -0.001 0.000 0.340 17 F C -0.300 175.203 175.800 -0.495 0.000 1.113 17 F CA -0.730 57.127 58.000 -0.239 0.000 1.022 17 F CB 0.835 39.763 39.000 -0.120 0.000 1.128 17 F HN 0.329 nan 8.300 nan 0.000 0.466 18 F N 2.385 122.423 119.950 0.147 0.000 2.477 18 F HA 0.339 4.865 4.527 -0.001 0.000 0.335 18 F C 0.515 176.346 175.800 0.052 0.000 1.130 18 F CA -1.346 56.706 58.000 0.085 0.000 0.948 18 F CB 1.199 40.226 39.000 0.045 0.000 1.154 18 F HN 0.572 nan 8.300 nan 0.000 0.439 19 N N 2.545 121.346 118.700 0.169 0.000 2.738 19 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 19 N C 0.525 176.059 175.510 0.040 0.000 1.047 19 N CA 1.246 54.354 53.050 0.096 0.000 0.707 19 N CB -0.711 37.833 38.487 0.095 0.000 0.937 19 N HN 1.256 nan 8.380 nan 0.000 0.545 20 G N -0.261 108.542 108.800 0.006 0.000 2.536 20 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.277 20 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.277 20 G C 0.612 175.295 174.900 -0.361 0.000 1.155 20 G CA 1.413 46.400 45.100 -0.188 0.000 0.960 20 G HN 1.220 nan 8.290 nan 0.000 0.544 21 T N -1.068 113.273 114.554 -0.354 0.000 3.145 21 T HA 0.481 4.831 4.350 -0.001 0.000 0.255 21 T C 1.467 176.159 174.700 -0.014 0.000 1.039 21 T CA 1.242 63.229 62.100 -0.189 0.000 0.928 21 T CB 1.018 69.744 68.868 -0.236 0.000 1.029 21 T HN 0.771 nan 8.240 nan 0.000 0.554 22 E N 1.626 121.831 120.200 0.007 0.000 2.031 22 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 22 E C 0.963 177.601 176.600 0.063 0.000 0.994 22 E CA 0.739 57.160 56.400 0.036 0.000 0.800 22 E CB 0.226 29.951 29.700 0.041 0.000 0.752 22 E HN 0.361 nan 8.360 nan 0.000 0.447 23 R N 0.222 120.797 120.500 0.125 0.000 2.439 23 R HA 0.389 4.728 4.340 -0.001 0.000 0.310 23 R C -1.892 174.563 176.300 0.259 0.000 0.955 23 R CA -0.562 55.619 56.100 0.135 0.000 0.853 23 R CB 1.855 32.201 30.300 0.076 0.000 1.171 23 R HN -0.047 nan 8.270 nan 0.000 0.449 24 V N 4.809 124.812 119.914 0.148 0.000 2.709 24 V HA 0.617 4.736 4.120 -0.001 0.000 0.308 24 V C -0.567 175.575 176.094 0.080 0.000 1.062 24 V CA -0.871 61.481 62.300 0.087 0.000 0.901 24 V CB 1.954 33.768 31.823 -0.014 0.000 1.003 24 V HN 0.723 nan 8.190 nan 0.000 0.425 25 R N 3.456 124.023 120.500 0.111 0.000 2.513 25 R HA 0.672 5.012 4.340 -0.001 0.000 0.301 25 R C -1.914 174.453 176.300 0.112 0.000 0.968 25 R CA -0.730 55.433 56.100 0.105 0.000 0.872 25 R CB 1.762 32.143 30.300 0.134 0.000 1.177 25 R HN 0.601 nan 8.270 nan 0.000 0.444 26 L N 5.456 126.752 121.223 0.121 0.000 2.282 26 L HA 0.472 4.812 4.340 -0.001 0.000 0.288 26 L C -1.676 175.314 176.870 0.199 0.000 1.033 26 L CA -0.613 54.345 54.840 0.197 0.000 0.807 26 L CB 1.449 43.660 42.059 0.252 0.000 1.209 26 L HN 0.605 nan 8.230 nan 0.000 0.423 27 L N 5.129 126.487 121.223 0.225 0.000 2.345 27 L HA 0.494 4.834 4.340 -0.001 0.000 0.274 27 L C -0.589 176.364 176.870 0.139 0.000 0.999 27 L CA -0.088 54.842 54.840 0.150 0.000 0.849 27 L CB 1.330 43.462 42.059 0.122 0.000 1.220 27 L HN 0.786 nan 8.230 nan 0.000 0.422 28 E N 5.905 126.174 120.200 0.115 0.000 2.146 28 E HA 0.511 4.861 4.350 -0.001 0.000 0.282 28 E C -1.022 175.526 176.600 -0.086 0.000 0.989 28 E CA -0.639 55.724 56.400 -0.063 0.000 0.799 28 E CB 0.705 30.402 29.700 -0.004 0.000 1.088 28 E HN 0.642 nan 8.360 nan 0.000 0.397 29 R N 2.862 123.247 120.500 -0.190 0.000 2.686 29 R HA 0.579 4.919 4.340 -0.001 0.000 0.283 29 R C -1.242 174.939 176.300 -0.199 0.000 0.978 29 R CA -0.840 55.194 56.100 -0.111 0.000 0.897 29 R CB 1.072 31.332 30.300 -0.066 0.000 1.192 29 R HN 0.350 nan 8.270 nan 0.000 0.457 30 C N 2.800 122.017 119.300 -0.138 0.000 2.351 30 C HA 0.636 5.096 4.460 -0.001 0.000 0.326 30 C C -0.420 174.347 174.990 -0.371 0.000 1.272 30 C CA -0.622 58.175 59.018 -0.368 0.000 1.650 30 C CB 0.145 27.820 27.740 -0.108 0.000 2.257 30 C HN 0.717 nan 8.230 nan 0.000 0.505 31 I N 3.300 123.517 120.570 -0.587 0.000 2.468 31 I HA 0.246 4.416 4.170 -0.001 0.000 0.285 31 I C 0.252 176.256 176.117 -0.188 0.000 1.039 31 I CA -0.336 60.800 61.300 -0.274 0.000 1.074 31 I CB 0.609 38.497 38.000 -0.187 0.000 1.228 31 I HN 0.672 nan 8.210 nan 0.000 0.436 32 Y N 6.688 126.992 120.300 0.005 0.000 2.337 32 Y HA -0.055 4.495 4.550 -0.000 0.000 0.247 32 Y C 1.544 177.553 175.900 0.182 0.000 1.036 32 Y CA 1.635 59.903 58.100 0.281 0.000 1.041 32 Y CB -0.028 38.623 38.460 0.319 0.000 1.021 32 Y HN 0.564 nan 8.280 nan 0.000 0.473 33 N N -0.405 118.058 118.700 -0.396 0.000 2.255 33 N HA -0.038 4.701 4.740 -0.001 0.000 0.192 33 N C 1.124 176.553 175.510 -0.134 0.000 1.049 33 N CA 1.279 54.110 53.050 -0.364 0.000 0.886 33 N CB -0.338 37.903 38.487 -0.410 0.000 1.064 33 N HN 0.507 nan 8.380 nan 0.000 0.457 34 Q N 0.221 119.977 119.800 -0.073 0.000 2.118 34 Q HA 0.152 4.492 4.340 -0.001 0.000 0.219 34 Q C -0.911 175.088 176.000 -0.002 0.000 0.794 34 Q CA -0.042 55.739 55.803 -0.036 0.000 1.035 34 Q CB 0.956 29.676 28.738 -0.030 0.000 1.177 34 Q HN 0.267 nan 8.270 nan 0.000 0.478 35 E N 1.495 121.714 120.200 0.032 0.000 2.114 35 E HA 0.103 4.452 4.350 -0.001 0.000 0.266 35 E C -1.114 175.529 176.600 0.071 0.000 0.896 35 E CA -0.235 56.206 56.400 0.069 0.000 0.750 35 E CB 1.029 30.805 29.700 0.127 0.000 1.121 35 E HN 0.164 nan 8.360 nan 0.000 0.413 36 E N 3.102 123.323 120.200 0.035 0.000 2.299 36 E HA 0.012 4.361 4.350 -0.001 0.000 0.272 36 E C 0.206 176.845 176.600 0.064 0.000 1.043 36 E CA 0.209 56.621 56.400 0.020 0.000 0.895 36 E CB 0.689 30.393 29.700 0.006 0.000 1.011 36 E HN 0.599 nan 8.360 nan 0.000 0.432 37 S N 3.234 118.989 115.700 0.092 0.000 2.514 37 S HA 0.150 4.620 4.470 -0.001 0.000 0.223 37 S C 0.371 175.056 174.600 0.142 0.000 1.046 37 S CA -0.088 58.189 58.200 0.128 0.000 0.914 37 S CB 0.978 64.286 63.200 0.180 0.000 0.807 37 S HN 0.340 nan 8.310 nan 0.000 0.497 38 V N 1.865 121.885 119.914 0.178 0.000 3.147 38 V HA 0.780 4.900 4.120 -0.001 0.000 0.299 38 V C -2.011 174.249 176.094 0.276 0.000 1.302 38 V CA -1.006 61.447 62.300 0.255 0.000 1.015 38 V CB 2.309 34.343 31.823 0.351 0.000 1.086 38 V HN 0.809 nan 8.190 nan 0.000 0.437 39 R N 3.907 124.586 120.500 0.298 0.000 2.752 39 R HA 0.704 5.044 4.340 -0.001 0.000 0.271 39 R C -2.179 174.239 176.300 0.196 0.000 1.026 39 R CA -0.751 55.480 56.100 0.219 0.000 0.901 39 R CB 1.796 32.145 30.300 0.080 0.000 1.243 39 R HN 0.719 nan 8.270 nan 0.000 0.463 40 F N 1.642 121.509 119.950 -0.138 0.000 2.499 40 F HA 0.400 4.927 4.527 -0.001 0.000 0.333 40 F C -1.304 174.382 175.800 -0.190 0.000 1.138 40 F CA -0.734 57.036 58.000 -0.383 0.000 0.945 40 F CB 1.817 40.276 39.000 -0.902 0.000 1.181 40 F HN 0.600 nan 8.300 nan 0.000 0.435 41 D N 3.413 123.360 120.400 -0.755 0.000 2.303 41 D HA 0.152 4.792 4.640 -0.001 0.000 0.236 41 D C 0.903 176.728 176.300 -0.792 0.000 1.068 41 D CA 0.024 53.721 54.000 -0.505 0.000 0.830 41 D CB 2.053 42.666 40.800 -0.311 0.000 1.109 41 D HN 0.619 nan 8.370 nan 0.000 0.496 42 S N 2.569 118.031 115.700 -0.398 0.000 2.442 42 S HA -0.158 4.312 4.470 -0.001 0.000 0.236 42 S C 1.026 175.513 174.600 -0.189 0.000 1.007 42 S CA 0.673 58.750 58.200 -0.204 0.000 0.965 42 S CB 0.126 63.384 63.200 0.097 0.000 0.773 42 S HN 0.426 nan 8.310 nan 0.000 0.504 43 D N 0.890 121.175 120.400 -0.192 0.000 2.317 43 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 43 D C 1.729 177.930 176.300 -0.165 0.000 0.966 43 D CA 0.407 54.319 54.000 -0.147 0.000 0.876 43 D CB 0.185 40.905 40.800 -0.133 0.000 0.927 43 D HN 0.391 nan 8.370 nan 0.000 0.519 44 V N -0.776 118.987 119.914 -0.251 0.000 2.795 44 V HA 0.222 4.342 4.120 -0.001 0.000 0.243 44 V C 1.870 177.838 176.094 -0.209 0.000 1.069 44 V CA 1.088 63.258 62.300 -0.217 0.000 1.089 44 V CB 0.344 32.024 31.823 -0.238 0.000 0.756 44 V HN 0.315 nan 8.190 nan 0.000 0.471 45 G N 1.172 109.764 108.800 -0.347 0.000 2.176 45 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.232 45 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.232 45 G C 0.081 174.990 174.900 0.016 0.000 0.986 45 G CA 0.362 45.377 45.100 -0.141 0.000 0.643 45 G HN 0.731 nan 8.290 nan 0.000 0.522 46 E N -1.284 118.822 120.200 -0.156 0.000 2.423 46 E HA 0.604 4.954 4.350 -0.001 0.000 0.280 46 E C -0.915 175.741 176.600 0.093 0.000 1.030 46 E CA -1.409 55.096 56.400 0.174 0.000 0.812 46 E CB 0.687 30.494 29.700 0.178 0.000 1.313 46 E HN 0.139 nan 8.360 nan 0.000 0.456 47 Y N 0.698 121.211 120.300 0.355 0.000 2.497 47 Y HA 0.284 4.833 4.550 -0.000 0.000 0.334 47 Y C 0.450 176.454 175.900 0.174 0.000 1.199 47 Y CA 0.117 58.407 58.100 0.317 0.000 1.425 47 Y CB 0.708 39.427 38.460 0.433 0.000 1.291 47 Y HN 0.163 nan 8.280 nan 0.000 0.562 48 R N 1.670 122.336 120.500 0.277 0.000 2.628 48 R HA 0.595 4.934 4.340 -0.001 0.000 0.288 48 R C -0.868 175.537 176.300 0.175 0.000 0.980 48 R CA -1.261 54.938 56.100 0.166 0.000 0.891 48 R CB 1.771 32.111 30.300 0.067 0.000 1.188 48 R HN 0.743 nan 8.270 nan 0.000 0.450 49 A N 1.894 124.796 122.820 0.135 0.000 2.425 49 A HA 0.296 4.616 4.320 -0.001 0.000 0.249 49 A C 0.943 178.579 177.584 0.088 0.000 1.084 49 A CA -0.314 51.792 52.037 0.115 0.000 0.781 49 A CB 0.527 19.574 19.000 0.078 0.000 1.019 49 A HN 0.481 nan 8.150 nan 0.000 0.490 50 V N 1.534 121.501 119.914 0.088 0.000 3.125 50 V HA 0.094 4.213 4.120 -0.001 0.000 0.249 50 V C 1.211 177.338 176.094 0.055 0.000 1.113 50 V CA 1.830 64.168 62.300 0.064 0.000 1.106 50 V CB -0.441 31.420 31.823 0.062 0.000 0.768 50 V HN 1.110 nan 8.190 nan 0.000 0.468 51 T N -4.737 109.854 114.554 0.062 0.000 2.812 51 T HA 0.362 4.712 4.350 -0.001 0.000 0.294 51 T C 0.505 175.233 174.700 0.045 0.000 1.159 51 T CA -0.536 61.595 62.100 0.052 0.000 1.008 51 T CB 2.070 70.975 68.868 0.062 0.000 1.289 51 T HN -0.124 nan 8.240 nan 0.000 0.514 52 E N 0.051 120.271 120.200 0.034 0.000 2.153 52 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 52 E C 1.877 178.485 176.600 0.013 0.000 0.988 52 E CA 0.623 57.035 56.400 0.020 0.000 0.811 52 E CB -0.308 29.400 29.700 0.014 0.000 0.746 52 E HN 0.570 nan 8.360 nan 0.000 0.466 53 L N 0.110 121.348 121.223 0.024 0.000 2.079 53 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 53 L C 1.914 178.787 176.870 0.005 0.000 1.081 53 L CA 1.733 56.580 54.840 0.011 0.000 0.752 53 L CB -0.398 41.687 42.059 0.044 0.000 0.896 53 L HN 0.156 nan 8.230 nan 0.000 0.433 54 G N -1.669 107.154 108.800 0.038 0.000 3.042 54 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.212 54 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.212 54 G C 1.479 176.380 174.900 0.001 0.000 1.166 54 G CA -0.306 44.816 45.100 0.037 0.000 0.767 54 G HN 0.261 nan 8.290 nan 0.000 0.546 55 R N 0.699 121.197 120.500 -0.002 0.000 2.096 55 R HA -0.111 4.228 4.340 -0.001 0.000 0.240 55 R C -0.247 176.027 176.300 -0.043 0.000 1.139 55 R CA 1.717 57.814 56.100 -0.006 0.000 0.952 55 R CB -0.967 29.330 30.300 -0.004 0.000 0.854 55 R HN 0.293 nan 8.270 nan 0.000 0.436 56 P HA -0.125 nan 4.420 nan 0.000 0.218 56 P C 0.309 177.491 177.300 -0.198 0.000 1.149 56 P CA 1.263 64.287 63.100 -0.127 0.000 0.817 56 P CB 0.007 31.612 31.700 -0.158 0.000 0.785 57 D N -0.471 119.753 120.400 -0.294 0.000 2.103 57 D HA -0.079 4.560 4.640 -0.001 0.000 0.199 57 D C 2.047 178.070 176.300 -0.462 0.000 0.978 57 D CA 1.422 55.041 54.000 -0.636 0.000 0.829 57 D CB -0.898 39.425 40.800 -0.795 0.000 0.981 57 D HN 0.046 nan 8.370 nan 0.000 0.464 58 A N 1.304 124.067 122.820 -0.095 0.000 1.883 58 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 58 A C 2.151 179.795 177.584 0.101 0.000 1.186 58 A CA 2.074 54.197 52.037 0.144 0.000 0.624 58 A CB -0.727 18.392 19.000 0.197 0.000 0.822 58 A HN 0.316 nan 8.150 nan 0.000 0.444 59 E N -1.739 118.482 120.200 0.036 0.000 2.051 59 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 59 E C 1.914 178.547 176.600 0.054 0.000 0.991 59 E CA 1.561 57.990 56.400 0.049 0.000 0.799 59 E CB -0.381 29.335 29.700 0.026 0.000 0.748 59 E HN 0.689 nan 8.360 nan 0.000 0.449 60 Y N 0.042 120.251 120.300 -0.152 0.000 2.145 60 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 60 Y C 1.810 177.684 175.900 -0.043 0.000 1.145 60 Y CA 1.757 59.761 58.100 -0.158 0.000 1.148 60 Y CB -0.497 37.772 38.460 -0.319 0.000 0.981 60 Y HN 0.198 nan 8.280 nan 0.000 0.507 61 W N 0.820 121.942 121.300 -0.296 0.000 2.388 61 W HA -0.148 4.511 4.660 -0.001 0.000 0.294 61 W C 1.855 178.242 176.519 -0.221 0.000 1.212 61 W CA 1.240 58.301 57.345 -0.474 0.000 1.271 61 W CB -1.300 27.656 29.460 -0.841 0.000 1.126 61 W HN 0.191 nan 8.180 nan 0.000 0.535 62 N N 0.090 118.889 118.700 0.165 0.000 2.573 62 N HA -0.117 4.623 4.740 -0.001 0.000 0.187 62 N C 1.715 177.277 175.510 0.086 0.000 1.107 62 N CA 1.437 54.604 53.050 0.195 0.000 0.918 62 N CB -0.455 38.158 38.487 0.211 0.000 0.966 62 N HN 0.123 nan 8.380 nan 0.000 0.448 63 S N -0.850 114.854 115.700 0.007 0.000 2.558 63 S HA 0.089 4.558 4.470 -0.001 0.000 0.217 63 S C 0.603 175.176 174.600 -0.045 0.000 0.975 63 S CA -0.143 58.049 58.200 -0.014 0.000 0.912 63 S CB 0.086 63.276 63.200 -0.016 0.000 0.776 63 S HN 0.167 nan 8.310 nan 0.000 0.526 64 Q N 2.115 121.870 119.800 -0.075 0.000 2.430 64 Q HA 0.273 4.612 4.340 -0.001 0.000 0.245 64 Q C 0.938 176.929 176.000 -0.015 0.000 1.021 64 Q CA -0.663 55.098 55.803 -0.070 0.000 0.867 64 Q CB 1.243 29.903 28.738 -0.131 0.000 1.210 64 Q HN 0.413 nan 8.270 nan 0.000 0.487 65 K N 1.565 121.963 120.400 -0.003 0.000 2.097 65 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 65 K C 0.147 176.746 176.600 -0.002 0.000 1.049 65 K CA 1.376 57.669 56.287 0.010 0.000 0.933 65 K CB 0.124 32.632 32.500 0.012 0.000 0.717 65 K HN 0.384 nan 8.250 nan 0.000 0.442 66 D N 1.425 121.817 120.400 -0.014 0.000 2.144 66 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 66 D C 1.952 178.227 176.300 -0.041 0.000 0.984 66 D CA 0.690 54.676 54.000 -0.023 0.000 0.834 66 D CB -0.230 40.557 40.800 -0.022 0.000 0.955 66 D HN 0.132 nan 8.370 nan 0.000 0.465 67 L N 0.153 121.349 121.223 -0.045 0.000 2.027 67 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 67 L C 1.962 178.787 176.870 -0.075 0.000 1.074 67 L CA 1.272 56.070 54.840 -0.070 0.000 0.745 67 L CB -0.616 41.398 42.059 -0.075 0.000 0.898 67 L HN -0.044 nan 8.230 nan 0.000 0.433 68 L N 0.202 121.417 121.223 -0.013 0.000 2.046 68 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 68 L C 2.675 179.519 176.870 -0.044 0.000 1.077 68 L CA 2.251 57.090 54.840 -0.001 0.000 0.747 68 L CB -0.980 41.132 42.059 0.089 0.000 0.896 68 L HN 0.660 nan 8.230 nan 0.000 0.432 69 E N -2.002 118.182 120.200 -0.027 0.000 2.152 69 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 69 E C 2.009 178.577 176.600 -0.054 0.000 0.983 69 E CA 0.716 57.103 56.400 -0.022 0.000 0.818 69 E CB -0.476 29.219 29.700 -0.008 0.000 0.758 69 E HN 0.434 nan 8.360 nan 0.000 0.467 70 Q N 1.282 121.029 119.800 -0.088 0.000 2.046 70 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 70 Q C 2.065 177.966 176.000 -0.164 0.000 0.975 70 Q CA 1.413 57.151 55.803 -0.108 0.000 0.836 70 Q CB -0.031 28.635 28.738 -0.120 0.000 0.896 70 Q HN 0.130 nan 8.270 nan 0.000 0.428 71 R N 0.321 120.649 120.500 -0.286 0.000 2.096 71 R HA -0.019 4.321 4.340 -0.001 0.000 0.235 71 R C 2.361 178.493 176.300 -0.281 0.000 1.127 71 R CA 1.499 57.284 56.100 -0.525 0.000 0.968 71 R CB -0.296 29.264 30.300 -1.234 0.000 0.861 71 R HN 0.245 nan 8.270 nan 0.000 0.440 72 R N -0.927 119.513 120.500 -0.099 0.000 2.189 72 R HA 0.062 4.402 4.340 -0.001 0.000 0.218 72 R C 1.633 177.974 176.300 0.068 0.000 1.074 72 R CA 1.204 57.363 56.100 0.099 0.000 0.991 72 R CB 0.015 30.379 30.300 0.108 0.000 0.883 72 R HN 0.173 nan 8.270 nan 0.000 0.457 73 A N 0.126 122.958 122.820 0.020 0.000 2.252 73 A HA 0.290 4.609 4.320 -0.001 0.000 0.213 73 A C 2.017 179.630 177.584 0.048 0.000 1.188 73 A CA 0.500 52.556 52.037 0.033 0.000 0.863 73 A CB 0.102 19.110 19.000 0.014 0.000 0.893 73 A HN 0.271 nan 8.150 nan 0.000 0.495 74 A N -0.267 122.573 122.820 0.034 0.000 2.024 74 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 74 A C 2.118 179.809 177.584 0.178 0.000 1.164 74 A CA 1.655 53.739 52.037 0.079 0.000 0.643 74 A CB -0.873 18.120 19.000 -0.013 0.000 0.806 74 A HN 0.688 nan 8.150 nan 0.000 0.451 75 V N 0.037 120.039 119.914 0.147 0.000 2.469 75 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 75 V C 1.807 177.984 176.094 0.137 0.000 1.064 75 V CA 2.732 65.116 62.300 0.140 0.000 1.066 75 V CB -0.476 31.411 31.823 0.106 0.000 0.667 75 V HN 0.598 nan 8.190 nan 0.000 0.461 76 D N -0.713 119.761 120.400 0.122 0.000 2.320 76 D HA -0.046 4.594 4.640 -0.001 0.000 0.228 76 D C 2.260 178.644 176.300 0.140 0.000 0.978 76 D CA 1.844 55.915 54.000 0.117 0.000 0.905 76 D CB -0.653 40.196 40.800 0.081 0.000 1.051 76 D HN 0.624 nan 8.370 nan 0.000 0.471 77 T N -1.534 113.090 114.554 0.117 0.000 2.915 77 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 77 T C 1.889 176.705 174.700 0.192 0.000 1.071 77 T CA 0.859 63.019 62.100 0.099 0.000 1.132 77 T CB -0.251 68.641 68.868 0.039 0.000 0.878 77 T HN 0.116 nan 8.240 nan 0.000 0.479 78 Y N 0.196 120.544 120.300 0.081 0.000 2.331 78 Y HA 0.267 4.817 4.550 -0.000 0.000 0.282 78 Y C 2.615 178.624 175.900 0.182 0.000 1.140 78 Y CA -0.334 57.825 58.100 0.098 0.000 1.198 78 Y CB -0.432 38.032 38.460 0.007 0.000 1.159 78 Y HN 0.233 nan 8.280 nan 0.000 0.512 79 c N 1.726 120.380 118.600 0.090 0.000 2.455 79 c HA -0.124 4.446 4.570 -0.001 0.000 0.281 79 c C 2.680 176.977 174.090 0.344 0.000 1.237 79 c CA 1.564 57.952 56.329 0.098 0.000 1.726 79 c CB -1.232 41.311 42.510 0.055 0.000 2.068 79 c HN 0.528 nan 8.230 nan 0.000 0.466 80 R N -0.338 120.344 120.500 0.304 0.000 2.105 80 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 80 R C 2.105 178.525 176.300 0.200 0.000 1.135 80 R CA 1.821 58.079 56.100 0.264 0.000 0.967 80 R CB -0.627 29.774 30.300 0.169 0.000 0.861 80 R HN 0.713 nan 8.270 nan 0.000 0.442 81 H N 1.257 120.386 119.070 0.098 0.000 2.293 81 H HA -0.044 4.512 4.556 -0.001 0.000 0.300 81 H C 1.714 177.062 175.328 0.033 0.000 1.082 81 H CA 1.814 57.898 56.048 0.060 0.000 1.308 81 H CB -0.125 29.669 29.762 0.053 0.000 1.375 81 H HN 0.068 nan 8.280 nan 0.000 0.495 82 N N -0.406 118.220 118.700 -0.122 0.000 2.223 82 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 82 N C 1.703 177.093 175.510 -0.201 0.000 1.016 82 N CA 1.182 54.102 53.050 -0.218 0.000 0.863 82 N CB -0.638 37.734 38.487 -0.192 0.000 0.983 82 N HN 0.463 nan 8.380 nan 0.000 0.429 83 Y N 1.297 121.435 120.300 -0.271 0.000 2.145 83 Y HA -0.086 4.463 4.550 -0.001 0.000 0.286 83 Y C 2.360 178.049 175.900 -0.351 0.000 1.145 83 Y CA 1.879 59.700 58.100 -0.465 0.000 1.148 83 Y CB -0.658 37.358 38.460 -0.738 0.000 0.981 83 Y HN 0.031 nan 8.280 nan 0.000 0.507 84 G N -0.848 107.934 108.800 -0.029 0.000 2.432 84 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 84 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 84 G C 1.658 176.450 174.900 -0.181 0.000 1.135 84 G CA 1.230 46.291 45.100 -0.065 0.000 0.767 84 G HN 0.369 nan 8.290 nan 0.000 0.550 85 V N 0.985 120.741 119.914 -0.264 0.000 2.307 85 V HA 0.015 4.135 4.120 -0.001 0.000 0.245 85 V C 2.858 178.836 176.094 -0.193 0.000 1.045 85 V CA 2.053 64.228 62.300 -0.208 0.000 1.024 85 V CB -0.596 31.076 31.823 -0.251 0.000 0.651 85 V HN 0.438 nan 8.190 nan 0.000 0.449 86 G N -1.257 107.293 108.800 -0.417 0.000 2.986 86 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.213 86 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.213 86 G C 1.292 175.554 174.900 -1.063 0.000 1.156 86 G CA 0.497 45.043 45.100 -0.923 0.000 0.763 86 G HN 0.543 nan 8.290 nan 0.000 0.547 87 E N 1.775 121.535 120.200 -0.732 0.000 2.086 87 E HA -0.284 4.065 4.350 -0.001 0.000 0.200 87 E C 2.613 178.950 176.600 -0.439 0.000 1.012 87 E CA 1.991 57.994 56.400 -0.661 0.000 0.812 87 E CB -0.183 29.205 29.700 -0.520 0.000 0.743 87 E HN 0.474 nan 8.360 nan 0.000 0.453 88 S N -0.013 115.510 115.700 -0.295 0.000 2.400 88 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 88 S C 1.577 176.151 174.600 -0.044 0.000 1.025 88 S CA 1.287 59.424 58.200 -0.105 0.000 0.993 88 S CB -0.636 62.576 63.200 0.020 0.000 0.808 88 S HN 0.522 nan 8.310 nan 0.000 0.478 89 F N 1.107 120.970 119.950 -0.146 0.000 2.654 89 F HA 0.530 5.056 4.527 -0.001 0.000 0.303 89 F C 1.336 177.020 175.800 -0.194 0.000 1.099 89 F CA -0.037 57.857 58.000 -0.176 0.000 1.270 89 F CB -0.238 38.628 39.000 -0.223 0.000 1.024 89 F HN 0.306 nan 8.300 nan 0.000 0.548 90 T N -3.690 110.634 114.554 -0.383 0.000 3.361 90 T HA 0.125 4.474 4.350 -0.001 0.000 0.241 90 T C 1.509 176.231 174.700 0.037 0.000 0.998 90 T CA 0.867 62.902 62.100 -0.109 0.000 1.215 90 T CB -0.747 67.995 68.868 -0.211 0.000 1.196 90 T HN -0.042 nan 8.240 nan 0.000 0.376 91 V N 2.376 122.186 119.914 -0.172 0.000 2.407 91 V HA -0.094 4.025 4.120 -0.001 0.000 0.248 91 V C 2.367 178.451 176.094 -0.017 0.000 1.055 91 V CA 2.000 64.230 62.300 -0.118 0.000 1.049 91 V CB -0.867 30.775 31.823 -0.301 0.000 0.662 91 V HN 0.552 nan 8.190 nan 0.000 0.455 92 Q N -0.803 118.970 119.800 -0.045 0.000 2.246 92 Q HA 0.142 4.482 4.340 -0.001 0.000 0.202 92 Q C 0.967 177.010 176.000 0.071 0.000 0.883 92 Q CA -0.219 55.588 55.803 0.007 0.000 0.952 92 Q CB 0.242 28.964 28.738 -0.026 0.000 1.078 92 Q HN 0.499 nan 8.270 nan 0.000 0.493 93 R N 1.221 121.802 120.500 0.135 0.000 2.491 93 R HA 0.241 4.580 4.340 -0.001 0.000 0.283 93 R C -0.769 175.723 176.300 0.319 0.000 1.072 93 R CA 0.335 56.537 56.100 0.171 0.000 1.048 93 R CB 0.481 30.826 30.300 0.076 0.000 0.983 93 R HN -0.034 nan 8.270 nan 0.000 0.450 94 R N 2.684 123.334 120.500 0.250 0.000 2.522 94 R HA 0.392 4.731 4.340 -0.001 0.000 0.283 94 R C -1.711 174.751 176.300 0.271 0.000 1.074 94 R CA -0.668 55.612 56.100 0.301 0.000 0.925 94 R CB 2.514 32.929 30.300 0.193 0.000 1.205 94 R HN 0.327 nan 8.270 nan 0.000 0.436 95 V N 2.225 122.354 119.914 0.359 0.000 2.482 95 V HA 0.246 4.366 4.120 -0.001 0.000 0.295 95 V C -0.197 176.045 176.094 0.246 0.000 1.026 95 V CA -0.845 61.613 62.300 0.264 0.000 0.856 95 V CB 1.710 33.690 31.823 0.262 0.000 1.001 95 V HN 0.718 nan 8.190 nan 0.000 0.424 96 E N 6.950 127.248 120.200 0.163 0.000 2.414 96 E HA 0.178 4.528 4.350 -0.001 0.000 0.263 96 E C -2.179 174.461 176.600 0.067 0.000 1.000 96 E CA -1.307 55.152 56.400 0.097 0.000 0.914 96 E CB 1.074 30.820 29.700 0.077 0.000 0.948 96 E HN 0.441 nan 8.360 nan 0.000 0.444 97 P HA 0.063 nan 4.420 nan 0.000 0.275 97 P C -1.190 176.134 177.300 0.040 0.000 1.228 97 P CA -0.090 63.032 63.100 0.036 0.000 0.786 97 P CB 0.786 32.350 31.700 -0.227 0.000 0.927 98 K N 2.059 122.514 120.400 0.092 0.000 2.227 98 K HA 0.402 4.722 4.320 -0.001 0.000 0.280 98 K C -1.124 175.514 176.600 0.064 0.000 1.041 98 K CA -0.634 55.696 56.287 0.072 0.000 0.905 98 K CB 0.579 33.131 32.500 0.087 0.000 1.068 98 K HN 0.209 nan 8.250 nan 0.000 0.470 99 V N 3.126 123.064 119.914 0.040 0.000 2.540 99 V HA 0.451 4.571 4.120 -0.001 0.000 0.302 99 V C -0.365 175.766 176.094 0.062 0.000 1.035 99 V CA -0.790 61.526 62.300 0.027 0.000 0.873 99 V CB 1.617 33.422 31.823 -0.029 0.000 0.992 99 V HN 0.921 nan 8.190 nan 0.000 0.428 100 T N 3.492 118.104 114.554 0.097 0.000 2.916 100 T HA 0.717 5.067 4.350 -0.001 0.000 0.305 100 T C -1.628 173.169 174.700 0.161 0.000 1.119 100 T CA -0.288 61.912 62.100 0.167 0.000 1.008 100 T CB 1.854 70.869 68.868 0.245 0.000 1.129 100 T HN 0.398 nan 8.240 nan 0.000 0.480 101 V N 5.811 125.851 119.914 0.210 0.000 2.540 101 V HA 0.785 4.905 4.120 -0.001 0.000 0.302 101 V C -1.301 174.963 176.094 0.283 0.000 1.035 101 V CA -0.630 61.762 62.300 0.154 0.000 0.873 101 V CB 1.127 33.109 31.823 0.265 0.000 0.992 101 V HN 0.927 nan 8.190 nan 0.000 0.428 102 Y N 3.977 124.350 120.300 0.122 0.000 2.592 102 Y HA 0.799 5.348 4.550 -0.001 0.000 0.334 102 Y C -3.110 172.677 175.900 -0.187 0.000 1.136 102 Y CA -2.968 55.156 58.100 0.040 0.000 1.042 102 Y CB 1.525 40.036 38.460 0.085 0.000 1.325 102 Y HN 0.412 nan 8.280 nan 0.000 0.457 103 P HA 0.074 nan 4.420 nan 0.000 0.274 103 P C -0.027 177.259 177.300 -0.024 0.000 1.231 103 P CA -0.067 62.850 63.100 -0.304 0.000 0.790 103 P CB 1.788 33.286 31.700 -0.336 0.000 0.951 104 S N 1.215 116.858 115.700 -0.095 0.000 2.573 104 S HA 0.010 4.480 4.470 -0.001 0.000 0.277 104 S C 1.238 175.858 174.600 0.033 0.000 1.346 104 S CA -0.046 58.155 58.200 0.002 0.000 1.034 104 S CB 0.151 63.316 63.200 -0.058 0.000 0.879 104 S HN 0.248 nan 8.310 nan 0.000 0.528 105 K N 1.396 121.832 120.400 0.059 0.000 2.217 105 K HA 0.003 4.323 4.320 -0.001 0.000 0.202 105 K C 2.155 178.765 176.600 0.016 0.000 1.051 105 K CA 1.429 57.740 56.287 0.039 0.000 0.952 105 K CB -0.522 32.002 32.500 0.039 0.000 0.736 105 K HN 0.833 nan 8.250 nan 0.000 0.453 106 T N -1.159 113.398 114.554 0.005 0.000 2.612 106 T HA -0.138 4.212 4.350 -0.001 0.000 0.251 106 T C 0.216 174.908 174.700 -0.014 0.000 1.090 106 T CA 0.154 62.249 62.100 -0.007 0.000 1.198 106 T CB -0.257 68.601 68.868 -0.017 0.000 0.878 106 T HN 0.082 nan 8.240 nan 0.000 0.401 107 Q N 1.747 121.529 119.800 -0.031 0.000 2.444 107 Q HA -0.088 4.251 4.340 -0.001 0.000 0.343 107 Q C -1.730 174.260 176.000 -0.018 0.000 1.458 107 Q CA 0.677 56.463 55.803 -0.029 0.000 0.903 107 Q CB -1.835 26.895 28.738 -0.013 0.000 1.127 107 Q HN 0.612 nan 8.270 nan 0.000 0.344 108 P HA -0.109 nan 4.420 nan 0.000 0.199 108 P C 0.844 178.133 177.300 -0.019 0.000 1.146 108 P CA 0.486 63.566 63.100 -0.034 0.000 0.905 108 P CB -0.203 31.463 31.700 -0.057 0.000 0.737 109 L N -0.924 120.274 121.223 -0.042 0.000 2.559 109 L HA 0.061 4.401 4.340 -0.001 0.000 0.274 109 L C 1.378 178.315 176.870 0.112 0.000 1.205 109 L CA -0.728 54.114 54.840 0.003 0.000 0.907 109 L CB -0.568 41.444 42.059 -0.079 0.000 1.153 109 L HN -0.049 nan 8.230 nan 0.000 0.490 110 Q N 2.807 122.659 119.800 0.086 0.000 1.422 110 Q HA -0.253 4.087 4.340 -0.001 0.000 0.596 110 Q C 0.740 176.863 176.000 0.205 0.000 0.997 110 Q CA 2.103 57.968 55.803 0.103 0.000 0.846 110 Q CB -0.758 27.972 28.738 -0.013 0.000 0.932 110 Q HN 0.759 nan 8.270 nan 0.000 0.348 111 H N 0.617 119.701 119.070 0.023 0.000 5.111 111 H HA -0.014 4.542 4.556 -0.001 0.000 0.153 111 H C -0.261 174.892 175.328 -0.291 0.000 0.964 111 H CA -0.362 55.629 56.048 -0.095 0.000 1.334 111 H CB -0.835 28.849 29.762 -0.130 0.000 1.518 111 H HN 0.184 nan 8.280 nan 0.000 0.947 112 H N 0.857 119.968 119.070 0.068 0.000 3.046 112 H HA 0.179 4.735 4.556 -0.001 0.000 0.361 112 H C -0.704 174.585 175.328 -0.064 0.000 1.235 112 H CA -0.806 55.232 56.048 -0.016 0.000 1.146 112 H CB 1.988 31.727 29.762 -0.038 0.000 1.859 112 H HN 0.449 nan 8.280 nan 0.000 0.548 113 N N 2.472 121.164 118.700 -0.012 0.000 2.549 113 N HA 0.158 4.897 4.740 -0.001 0.000 0.281 113 N C -1.087 174.264 175.510 -0.266 0.000 1.084 113 N CA -0.319 52.646 53.050 -0.142 0.000 0.862 113 N CB 1.582 39.958 38.487 -0.185 0.000 1.333 113 N HN 0.366 nan 8.380 nan 0.000 0.523 114 L N 5.422 126.506 121.223 -0.232 0.000 2.325 114 L HA 0.345 4.685 4.340 -0.001 0.000 0.284 114 L C -0.584 176.054 176.870 -0.387 0.000 1.089 114 L CA -0.216 54.454 54.840 -0.283 0.000 0.836 114 L CB 0.361 42.307 42.059 -0.188 0.000 1.184 114 L HN 0.480 nan 8.230 nan 0.000 0.444 115 L N 5.413 126.313 121.223 -0.539 0.000 2.357 115 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 115 L C -0.400 176.248 176.870 -0.370 0.000 1.080 115 L CA -0.706 53.775 54.840 -0.600 0.000 0.803 115 L CB 1.923 43.455 42.059 -0.878 0.000 1.174 115 L HN 0.293 nan 8.230 nan 0.000 0.443 116 V N 1.614 121.337 119.914 -0.319 0.000 2.487 116 V HA 0.242 4.361 4.120 -0.001 0.000 0.298 116 V C -0.584 175.398 176.094 -0.186 0.000 1.028 116 V CA -0.606 61.533 62.300 -0.268 0.000 0.860 116 V CB 1.896 33.397 31.823 -0.537 0.000 0.991 116 V HN 0.869 nan 8.190 nan 0.000 0.427 117 c N 4.940 123.579 118.600 0.064 0.000 2.264 117 c HA 0.632 5.202 4.570 -0.001 0.000 0.322 117 c C 0.656 174.722 174.090 -0.040 0.000 1.210 117 c CA -0.367 55.950 56.329 -0.019 0.000 1.539 117 c CB -0.001 42.415 42.510 -0.156 0.000 2.167 117 c HN 0.927 nan 8.230 nan 0.000 0.463 118 S N 4.654 120.340 115.700 -0.024 0.000 2.452 118 S HA 0.673 5.143 4.470 -0.001 0.000 0.284 118 S C -0.626 174.023 174.600 0.082 0.000 1.171 118 S CA -0.356 57.894 58.200 0.083 0.000 1.064 118 S CB 0.499 63.834 63.200 0.225 0.000 0.967 118 S HN 0.714 nan 8.310 nan 0.000 0.484 119 V N 5.684 125.659 119.914 0.102 0.000 2.376 119 V HA 0.623 4.743 4.120 -0.001 0.000 0.287 119 V C -0.060 176.224 176.094 0.316 0.000 1.015 119 V CA -0.580 61.783 62.300 0.106 0.000 0.834 119 V CB 1.001 32.793 31.823 -0.052 0.000 1.001 119 V HN 0.983 nan 8.190 nan 0.000 0.428 120 S N 2.274 118.157 115.700 0.304 0.000 2.697 120 S HA 0.844 5.313 4.470 -0.001 0.000 0.289 120 S C 0.734 175.499 174.600 0.275 0.000 1.149 120 S CA -0.078 58.303 58.200 0.303 0.000 0.850 120 S CB 1.836 65.133 63.200 0.161 0.000 1.151 120 S HN 2.142 nan 8.310 nan 0.000 0.491 121 G N 0.314 109.179 108.800 0.109 0.000 2.187 121 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.261 121 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.261 121 G C -0.169 174.815 174.900 0.140 0.000 1.000 121 G CA 0.800 45.950 45.100 0.082 0.000 0.718 121 G HN 1.469 nan 8.290 nan 0.000 0.519 122 F N -1.594 118.417 119.950 0.101 0.000 2.411 122 F HA 0.875 5.402 4.527 -0.001 0.000 0.324 122 F C -0.144 175.848 175.800 0.321 0.000 1.086 122 F CA -2.633 55.402 58.000 0.058 0.000 1.028 122 F CB 0.999 39.816 39.000 -0.304 0.000 1.284 122 F HN 0.165 nan 8.300 nan 0.000 0.501 123 Y N 1.627 122.195 120.300 0.447 0.000 2.474 123 Y HA 0.400 4.950 4.550 -0.001 0.000 0.326 123 Y C -2.900 173.314 175.900 0.525 0.000 1.160 123 Y CA -2.305 56.078 58.100 0.471 0.000 1.056 123 Y CB 2.069 40.764 38.460 0.392 0.000 1.330 123 Y HN 0.538 nan 8.280 nan 0.000 0.447 124 P HA 0.160 nan 4.420 nan 0.000 0.286 124 P C 0.374 177.358 177.300 -0.527 0.000 1.293 124 P CA 0.563 63.105 63.100 -0.931 0.000 0.770 124 P CB 0.974 32.304 31.700 -0.617 0.000 1.206 125 G N -0.689 107.435 108.800 -1.128 0.000 2.448 125 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.218 125 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.218 125 G C 0.906 175.565 174.900 -0.402 0.000 1.135 125 G CA 0.334 44.604 45.100 -1.384 0.000 0.784 125 G HN 0.613 nan 8.290 nan 0.000 0.543 126 S N 0.101 115.615 115.700 -0.309 0.000 2.546 126 S HA 0.385 4.855 4.470 -0.001 0.000 0.290 126 S C -0.317 174.231 174.600 -0.087 0.000 1.262 126 S CA -0.172 57.923 58.200 -0.176 0.000 1.083 126 S CB -0.136 62.951 63.200 -0.189 0.000 0.859 126 S HN 0.277 nan 8.310 nan 0.000 0.495 127 I N 3.383 123.916 120.570 -0.062 0.000 2.984 127 I HA 0.433 4.602 4.170 -0.001 0.000 0.303 127 I C -1.427 174.639 176.117 -0.086 0.000 1.381 127 I CA -0.587 60.671 61.300 -0.071 0.000 0.988 127 I CB 2.152 40.017 38.000 -0.224 0.000 1.307 127 I HN 0.565 nan 8.210 nan 0.000 0.460 128 E N 4.413 124.559 120.200 -0.091 0.000 2.216 128 E HA 0.531 4.881 4.350 -0.001 0.000 0.260 128 E C -1.667 174.882 176.600 -0.085 0.000 0.880 128 E CA -0.565 55.794 56.400 -0.067 0.000 0.765 128 E CB 2.362 32.038 29.700 -0.040 0.000 1.174 128 E HN 0.297 nan 8.360 nan 0.000 0.417 129 V N 4.638 124.501 119.914 -0.084 0.000 2.409 129 V HA 0.516 4.636 4.120 -0.001 0.000 0.291 129 V C -0.113 175.927 176.094 -0.090 0.000 1.020 129 V CA -0.664 61.567 62.300 -0.116 0.000 0.848 129 V CB 1.406 33.149 31.823 -0.133 0.000 0.990 129 V HN 0.593 nan 8.190 nan 0.000 0.430 130 R N 2.653 123.098 120.500 -0.093 0.000 2.807 130 R HA 0.556 4.896 4.340 -0.001 0.000 0.276 130 R C -1.721 174.508 176.300 -0.117 0.000 0.979 130 R CA -0.699 55.359 56.100 -0.069 0.000 0.928 130 R CB 2.648 32.946 30.300 -0.003 0.000 1.191 130 R HN 0.599 nan 8.270 nan 0.000 0.471 131 W N 1.188 122.413 121.300 -0.126 0.000 2.627 131 W HA 0.507 5.166 4.660 -0.001 0.000 0.339 131 W C -0.818 175.554 176.519 -0.245 0.000 1.058 131 W CA -0.310 57.025 57.345 -0.015 0.000 1.223 131 W CB 1.298 30.754 29.460 -0.007 0.000 1.389 131 W HN 0.319 nan 8.180 nan 0.000 0.541 132 F N 1.634 121.838 119.950 0.423 0.000 2.578 132 F HA 0.467 4.994 4.527 -0.001 0.000 0.311 132 F C -0.161 175.775 175.800 0.226 0.000 1.094 132 F CA -1.372 56.774 58.000 0.243 0.000 0.923 132 F CB 2.121 41.197 39.000 0.126 0.000 1.230 132 F HN 0.102 nan 8.300 nan 0.000 0.450 133 R N 2.229 122.873 120.500 0.240 0.000 2.358 133 R HA 0.390 4.730 4.340 -0.001 0.000 0.309 133 R C -0.546 175.728 176.300 -0.043 0.000 1.026 133 R CA -0.184 55.878 56.100 -0.063 0.000 0.909 133 R CB -0.008 30.242 30.300 -0.083 0.000 1.153 133 R HN 0.940 nan 8.270 nan 0.000 0.515 134 N N 3.034 121.692 118.700 -0.069 0.000 2.783 134 N HA -0.206 4.533 4.740 -0.001 0.000 0.247 134 N C 0.431 175.961 175.510 0.033 0.000 1.089 134 N CA 0.446 53.476 53.050 -0.033 0.000 0.690 134 N CB -0.637 37.817 38.487 -0.055 0.000 0.991 134 N HN 1.048 nan 8.380 nan 0.000 0.552 135 G N -0.361 108.490 108.800 0.085 0.000 2.205 135 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.261 135 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.261 135 G C -0.175 174.873 174.900 0.246 0.000 0.980 135 G CA 0.769 45.921 45.100 0.086 0.000 0.632 135 G HN 0.650 nan 8.290 nan 0.000 0.533 136 Q N 0.333 120.299 119.800 0.276 0.000 2.322 136 Q HA 0.680 5.019 4.340 -0.001 0.000 0.265 136 Q C -0.230 175.900 176.000 0.216 0.000 0.985 136 Q CA -0.844 55.112 55.803 0.255 0.000 0.849 136 Q CB 2.144 30.951 28.738 0.115 0.000 1.274 136 Q HN 0.413 nan 8.270 nan 0.000 0.449 137 E N 2.076 122.300 120.200 0.039 0.000 2.442 137 E HA -0.055 4.294 4.350 -0.001 0.000 0.262 137 E C -0.621 175.855 176.600 -0.207 0.000 1.004 137 E CA 0.153 56.258 56.400 -0.492 0.000 0.928 137 E CB 0.681 30.062 29.700 -0.532 0.000 0.937 137 E HN 0.411 nan 8.360 nan 0.000 0.446 138 E N 3.817 123.897 120.200 -0.199 0.000 2.081 138 E HA 0.083 4.432 4.350 -0.001 0.000 0.276 138 E C -0.236 176.330 176.600 -0.057 0.000 0.950 138 E CA -0.339 56.030 56.400 -0.052 0.000 0.776 138 E CB 1.633 31.354 29.700 0.035 0.000 1.094 138 E HN 0.375 nan 8.360 nan 0.000 0.402 139 K N 1.323 121.697 120.400 -0.044 0.000 2.078 139 K HA 0.150 4.470 4.320 -0.001 0.000 0.203 139 K C 0.812 177.398 176.600 -0.023 0.000 1.043 139 K CA 0.508 56.775 56.287 -0.034 0.000 0.960 139 K CB 0.045 32.528 32.500 -0.029 0.000 0.761 139 K HN 0.457 nan 8.250 nan 0.000 0.448 140 A N -0.312 122.495 122.820 -0.021 0.000 2.332 140 A HA 0.502 4.821 4.320 -0.001 0.000 0.258 140 A C 1.222 178.782 177.584 -0.040 0.000 1.087 140 A CA 0.278 52.300 52.037 -0.024 0.000 0.802 140 A CB -0.388 18.602 19.000 -0.017 0.000 1.042 140 A HN 0.547 nan 8.150 nan 0.000 0.489 141 G N -0.435 108.334 108.800 -0.053 0.000 2.234 141 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.260 141 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.260 141 G C 0.303 175.139 174.900 -0.107 0.000 0.987 141 G CA 0.298 45.345 45.100 -0.088 0.000 0.625 141 G HN 1.444 nan 8.290 nan 0.000 0.532 142 V N 0.938 120.813 119.914 -0.065 0.000 2.488 142 V HA 0.612 4.731 4.120 -0.001 0.000 0.277 142 V C 0.481 176.569 176.094 -0.011 0.000 1.046 142 V CA 0.154 62.438 62.300 -0.027 0.000 0.986 142 V CB 1.507 33.356 31.823 0.044 0.000 0.989 142 V HN 0.796 nan 8.190 nan 0.000 0.475 143 V N 4.650 124.564 119.914 -0.001 0.000 2.733 143 V HA 0.730 4.849 4.120 -0.001 0.000 0.306 143 V C -0.458 175.654 176.094 0.031 0.000 1.084 143 V CA -0.022 62.280 62.300 0.003 0.000 0.905 143 V CB 2.569 34.377 31.823 -0.025 0.000 1.010 143 V HN 0.920 nan 8.190 nan 0.000 0.424 144 S N 3.251 118.971 115.700 0.033 0.000 2.532 144 S HA 0.421 4.891 4.470 -0.001 0.000 0.301 144 S C 0.770 175.393 174.600 0.038 0.000 1.083 144 S CA 0.345 58.573 58.200 0.046 0.000 1.025 144 S CB 1.990 65.220 63.200 0.050 0.000 1.056 144 S HN 1.012 nan 8.310 nan 0.000 0.494 145 T N 2.941 117.523 114.554 0.047 0.000 3.118 145 T HA 0.398 4.747 4.350 -0.001 0.000 0.260 145 T C 0.834 175.564 174.700 0.050 0.000 1.139 145 T CA 1.379 63.505 62.100 0.044 0.000 1.085 145 T CB -1.164 67.734 68.868 0.051 0.000 0.934 145 T HN 1.568 nan 8.240 nan 0.000 0.518 146 G N 0.596 109.432 108.800 0.060 0.000 2.661 146 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.685 146 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.685 146 G C -1.121 173.838 174.900 0.099 0.000 1.298 146 G CA -0.468 44.672 45.100 0.067 0.000 0.855 146 G HN 0.506 nan 8.290 nan 0.000 0.560 147 L N 0.906 122.197 121.223 0.112 0.000 2.278 147 L HA 0.676 5.015 4.340 -0.001 0.000 0.287 147 L C 0.238 177.213 176.870 0.175 0.000 1.072 147 L CA -0.835 54.110 54.840 0.175 0.000 0.819 147 L CB 0.637 42.793 42.059 0.162 0.000 1.176 147 L HN 0.505 nan 8.230 nan 0.000 0.435 148 I N 4.996 125.669 120.570 0.172 0.000 2.321 148 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 148 I C 0.066 176.181 176.117 -0.005 0.000 0.998 148 I CA -0.262 61.084 61.300 0.077 0.000 1.227 148 I CB 1.238 39.259 38.000 0.035 0.000 1.368 148 I HN 0.685 nan 8.210 nan 0.000 0.466 149 Q N 5.724 125.448 119.800 -0.126 0.000 2.322 149 Q HA 0.237 4.576 4.340 -0.001 0.000 0.256 149 Q C 0.438 176.202 176.000 -0.393 0.000 0.960 149 Q CA -0.346 55.133 55.803 -0.539 0.000 0.934 149 Q CB 0.889 29.383 28.738 -0.407 0.000 1.200 149 Q HN 0.434 nan 8.270 nan 0.000 0.435 150 N N 3.032 121.469 118.700 -0.439 0.000 2.515 150 N HA 0.015 4.754 4.740 -0.001 0.000 0.185 150 N C 0.899 176.292 175.510 -0.195 0.000 1.109 150 N CA 0.936 53.840 53.050 -0.243 0.000 0.903 150 N CB 0.511 38.886 38.487 -0.186 0.000 0.969 150 N HN 0.918 nan 8.380 nan 0.000 0.450 151 G N 1.678 110.322 108.800 -0.260 0.000 2.205 151 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.261 151 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.261 151 G C 0.121 174.971 174.900 -0.084 0.000 0.980 151 G CA 0.584 45.580 45.100 -0.174 0.000 0.632 151 G HN 0.543 nan 8.290 nan 0.000 0.533 152 D N -1.572 118.798 120.400 -0.050 0.000 2.643 152 D HA 0.304 4.944 4.640 -0.001 0.000 0.244 152 D C 0.575 177.021 176.300 0.243 0.000 1.257 152 D CA -1.033 53.028 54.000 0.102 0.000 0.831 152 D CB -0.829 39.997 40.800 0.043 0.000 1.043 152 D HN 0.641 nan 8.370 nan 0.000 0.488 153 W N -0.272 120.956 121.300 -0.120 0.000 4.949 153 W HA -0.193 4.466 4.660 -0.001 0.000 0.380 153 W C -0.407 176.137 176.519 0.041 0.000 1.446 153 W CA 0.330 57.630 57.345 -0.075 0.000 0.869 153 W CB -2.565 26.759 29.460 -0.228 0.000 2.591 153 W HN 0.024 nan 8.180 nan 0.000 1.398 154 T N -0.057 114.501 114.554 0.008 0.000 2.900 154 T HA 0.737 5.086 4.350 -0.001 0.000 0.303 154 T C -0.781 173.665 174.700 -0.424 0.000 1.142 154 T CA -0.535 61.552 62.100 -0.022 0.000 1.007 154 T CB 1.722 70.576 68.868 -0.024 0.000 1.156 154 T HN -0.167 nan 8.240 nan 0.000 0.490 155 F N 1.470 121.128 119.950 -0.487 0.000 2.611 155 F HA 0.708 5.234 4.527 -0.001 0.000 0.324 155 F C 0.072 175.380 175.800 -0.821 0.000 1.061 155 F CA -0.793 56.782 58.000 -0.709 0.000 0.954 155 F CB 2.098 40.504 39.000 -0.989 0.000 1.301 155 F HN 0.527 nan 8.300 nan 0.000 0.482 156 Q N -0.278 119.428 119.800 -0.156 0.000 2.482 156 Q HA 0.766 5.106 4.340 -0.001 0.000 0.286 156 Q C -1.657 174.493 176.000 0.249 0.000 1.007 156 Q CA -0.955 54.916 55.803 0.114 0.000 0.801 156 Q CB 2.778 31.557 28.738 0.068 0.000 1.455 156 Q HN 0.678 nan 8.270 nan 0.000 0.398 157 T N 0.493 115.221 114.554 0.290 0.000 2.886 157 T HA 0.513 4.863 4.350 -0.001 0.000 0.330 157 T C -2.019 172.769 174.700 0.146 0.000 1.488 157 T CA -0.593 61.631 62.100 0.207 0.000 1.054 157 T CB 1.348 70.355 68.868 0.231 0.000 1.348 157 T HN 0.576 nan 8.240 nan 0.000 0.489 158 L N 3.298 124.585 121.223 0.106 0.000 2.356 158 L HA 0.752 5.092 4.340 -0.001 0.000 0.277 158 L C -0.842 176.074 176.870 0.076 0.000 0.996 158 L CA -1.092 53.797 54.840 0.082 0.000 0.822 158 L CB 2.151 44.255 42.059 0.075 0.000 1.256 158 L HN 0.409 nan 8.230 nan 0.000 0.413 159 V N 4.039 124.007 119.914 0.091 0.000 2.349 159 V HA 0.398 4.517 4.120 -0.001 0.000 0.284 159 V C 0.124 176.386 176.094 0.280 0.000 1.014 159 V CA -0.423 61.967 62.300 0.151 0.000 0.826 159 V CB 1.470 33.370 31.823 0.128 0.000 1.009 159 V HN 0.664 nan 8.190 nan 0.000 0.431 160 M N 4.955 124.639 119.600 0.140 0.000 2.368 160 M HA 0.662 5.142 4.480 -0.001 0.000 0.311 160 M C -0.716 175.490 176.300 -0.156 0.000 1.168 160 M CA -0.476 54.828 55.300 0.008 0.000 1.044 160 M CB 1.344 33.900 32.600 -0.075 0.000 1.506 160 M HN 0.520 nan 8.290 nan 0.000 0.475 161 L N 0.941 121.871 121.223 -0.490 0.000 2.528 161 L HA 0.429 4.769 4.340 -0.001 0.000 0.267 161 L C -1.179 175.351 176.870 -0.567 0.000 0.961 161 L CA -0.098 54.318 54.840 -0.706 0.000 0.866 161 L CB 1.593 42.713 42.059 -1.564 0.000 1.248 161 L HN 0.685 nan 8.230 nan 0.000 0.404 162 E N 2.791 122.777 120.200 -0.357 0.000 2.313 162 E HA 0.527 4.876 4.350 -0.001 0.000 0.276 162 E C -0.519 175.930 176.600 -0.252 0.000 1.031 162 E CA -0.052 56.187 56.400 -0.268 0.000 0.857 162 E CB 1.163 30.754 29.700 -0.181 0.000 1.040 162 E HN 0.698 nan 8.360 nan 0.000 0.408 163 T N -1.874 112.543 114.554 -0.228 0.000 2.896 163 T HA 0.408 4.758 4.350 -0.001 0.000 0.297 163 T C -0.495 174.170 174.700 -0.059 0.000 1.108 163 T CA -0.846 61.126 62.100 -0.214 0.000 1.004 163 T CB 1.362 69.861 68.868 -0.614 0.000 1.159 163 T HN 0.089 nan 8.240 nan 0.000 0.499 164 V N 3.773 123.668 119.914 -0.032 0.000 2.220 164 V HA 0.368 4.488 4.120 -0.001 0.000 0.265 164 V C -2.030 174.068 176.094 0.007 0.000 1.078 164 V CA -1.672 60.569 62.300 -0.100 0.000 0.872 164 V CB 0.268 32.032 31.823 -0.099 0.000 1.121 164 V HN 0.822 nan 8.190 nan 0.000 0.460 165 P HA 0.148 nan 4.420 nan 0.000 0.265 165 P C -0.483 176.877 177.300 0.099 0.000 1.193 165 P CA 0.114 63.291 63.100 0.130 0.000 0.765 165 P CB 0.823 32.592 31.700 0.115 0.000 0.823 166 R N 1.531 122.118 120.500 0.144 0.000 2.532 166 R HA 0.317 4.657 4.340 -0.001 0.000 0.297 166 R C 0.005 176.349 176.300 0.074 0.000 0.984 166 R CA -0.807 55.337 56.100 0.073 0.000 0.884 166 R CB 1.705 32.036 30.300 0.053 0.000 1.182 166 R HN 0.457 nan 8.270 nan 0.000 0.442 167 S N 1.046 116.770 115.700 0.041 0.000 2.642 167 S HA 0.096 4.566 4.470 -0.001 0.000 0.308 167 S C 1.380 175.990 174.600 0.017 0.000 1.255 167 S CA 1.866 60.081 58.200 0.026 0.000 1.057 167 S CB 0.169 63.373 63.200 0.006 0.000 0.785 167 S HN 0.900 nan 8.310 nan 0.000 0.500 168 G N 3.588 112.393 108.800 0.007 0.000 2.258 168 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.233 168 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.233 168 G C -0.110 174.783 174.900 -0.012 0.000 1.006 168 G CA 0.241 45.336 45.100 -0.008 0.000 0.620 168 G HN 0.737 nan 8.290 nan 0.000 0.511 169 E N 0.013 120.216 120.200 0.005 0.000 2.390 169 E HA 0.455 4.804 4.350 -0.001 0.000 0.261 169 E C -0.288 176.280 176.600 -0.053 0.000 1.076 169 E CA -0.050 56.313 56.400 -0.062 0.000 0.905 169 E CB 1.852 31.497 29.700 -0.091 0.000 0.984 169 E HN 0.157 nan 8.360 nan 0.000 0.427 170 V N 3.600 123.428 119.914 -0.142 0.000 2.376 170 V HA 0.166 4.285 4.120 -0.001 0.000 0.287 170 V C -1.241 174.823 176.094 -0.049 0.000 1.015 170 V CA -0.722 61.563 62.300 -0.024 0.000 0.834 170 V CB 0.186 32.006 31.823 -0.004 0.000 1.001 170 V HN 0.545 nan 8.190 nan 0.000 0.428 171 Y N 2.351 122.838 120.300 0.310 0.000 2.385 171 Y HA 0.498 5.048 4.550 -0.001 0.000 0.341 171 Y C 0.970 177.193 175.900 0.540 0.000 0.965 171 Y CA -0.322 58.039 58.100 0.435 0.000 1.180 171 Y CB 1.551 40.260 38.460 0.414 0.000 1.139 171 Y HN 0.522 nan 8.280 nan 0.000 0.502 172 T N 3.088 117.983 114.554 0.569 0.000 2.794 172 T HA 0.229 4.579 4.350 -0.001 0.000 0.280 172 T C -0.747 174.034 174.700 0.135 0.000 0.987 172 T CA -0.536 61.755 62.100 0.318 0.000 0.993 172 T CB 0.756 69.707 68.868 0.139 0.000 0.939 172 T HN 0.729 nan 8.240 nan 0.000 0.449 173 c N 5.039 123.461 118.600 -0.297 0.000 2.255 173 c HA 0.548 5.118 4.570 -0.001 0.000 0.326 173 c C 0.112 174.023 174.090 -0.297 0.000 1.258 173 c CA -0.470 55.416 56.329 -0.739 0.000 1.676 173 c CB -0.596 41.290 42.510 -1.040 0.000 2.314 173 c HN 0.948 nan 8.230 nan 0.000 0.509 174 Q N 4.696 124.403 119.800 -0.155 0.000 2.316 174 Q HA 0.698 5.038 4.340 -0.001 0.000 0.264 174 Q C -1.626 174.317 176.000 -0.095 0.000 0.987 174 Q CA -0.459 55.298 55.803 -0.077 0.000 0.852 174 Q CB 1.719 30.466 28.738 0.017 0.000 1.287 174 Q HN 0.685 nan 8.270 nan 0.000 0.448 175 V N 3.939 123.789 119.914 -0.107 0.000 2.444 175 V HA 0.379 4.499 4.120 -0.001 0.000 0.294 175 V C -0.837 175.211 176.094 -0.078 0.000 1.022 175 V CA -0.668 61.560 62.300 -0.119 0.000 0.850 175 V CB 1.757 33.479 31.823 -0.169 0.000 0.992 175 V HN 0.835 nan 8.190 nan 0.000 0.426 176 E N 3.909 124.072 120.200 -0.060 0.000 2.158 176 E HA 0.545 4.895 4.350 -0.001 0.000 0.271 176 E C -1.085 175.515 176.600 -0.001 0.000 0.911 176 E CA -0.528 55.855 56.400 -0.029 0.000 0.767 176 E CB 1.841 31.526 29.700 -0.026 0.000 1.120 176 E HN 0.727 nan 8.360 nan 0.000 0.405 177 H N 3.008 122.012 119.070 -0.109 0.000 2.996 177 H HA 0.180 4.736 4.556 -0.001 0.000 0.368 177 H C -2.289 173.005 175.328 -0.058 0.000 1.185 177 H CA -2.053 53.926 56.048 -0.114 0.000 1.160 177 H CB 2.370 32.037 29.762 -0.158 0.000 1.820 177 H HN 0.228 nan 8.280 nan 0.000 0.547 178 P HA -0.163 nan 4.420 nan 0.000 0.220 178 P C 1.284 178.534 177.300 -0.084 0.000 1.144 178 P CA 1.797 64.734 63.100 -0.271 0.000 0.800 178 P CB 0.171 31.668 31.700 -0.338 0.000 0.772 179 S N -1.763 113.980 115.700 0.072 0.000 2.515 179 S HA 0.026 4.496 4.470 -0.001 0.000 0.231 179 S C 0.777 175.448 174.600 0.119 0.000 0.987 179 S CA 0.305 58.621 58.200 0.194 0.000 0.936 179 S CB -1.162 62.263 63.200 0.375 0.000 0.766 179 S HN 0.077 nan 8.310 nan 0.000 0.528 180 V N -2.493 117.473 119.914 0.087 0.000 2.735 180 V HA 0.570 4.689 4.120 -0.001 0.000 0.310 180 V C 0.825 176.930 176.094 0.017 0.000 1.061 180 V CA -0.646 61.682 62.300 0.047 0.000 0.913 180 V CB 1.217 33.065 31.823 0.041 0.000 1.005 180 V HN 0.073 nan 8.190 nan 0.000 0.428 181 T N 2.236 116.796 114.554 0.010 0.000 2.857 181 T HA 0.038 4.388 4.350 -0.001 0.000 0.266 181 T C 0.835 175.531 174.700 -0.008 0.000 1.048 181 T CA 1.735 63.835 62.100 -0.001 0.000 1.139 181 T CB -0.165 68.703 68.868 -0.000 0.000 0.874 181 T HN 1.108 nan 8.240 nan 0.000 0.455 182 S N 1.309 117.004 115.700 -0.009 0.000 2.568 182 S HA 0.606 5.076 4.470 -0.001 0.000 0.293 182 S C -3.128 171.458 174.600 -0.023 0.000 1.089 182 S CA -1.818 56.370 58.200 -0.019 0.000 0.945 182 S CB 1.923 65.110 63.200 -0.022 0.000 1.077 182 S HN -0.012 nan 8.310 nan 0.000 0.485 183 P HA 0.177 nan 4.420 nan 0.000 0.267 183 P C -0.917 176.353 177.300 -0.050 0.000 1.200 183 P CA -0.249 62.824 63.100 -0.044 0.000 0.772 183 P CB 0.364 32.029 31.700 -0.057 0.000 0.855 184 L N 2.578 123.769 121.223 -0.054 0.000 2.312 184 L HA 0.480 4.819 4.340 -0.001 0.000 0.281 184 L C 0.983 177.808 176.870 -0.075 0.000 1.070 184 L CA -0.194 54.613 54.840 -0.056 0.000 0.805 184 L CB 1.336 43.362 42.059 -0.055 0.000 1.174 184 L HN 0.499 nan 8.230 nan 0.000 0.434 185 T N -0.143 114.372 114.554 -0.066 0.000 2.912 185 T HA 0.733 5.083 4.350 -0.001 0.000 0.299 185 T C -0.763 173.912 174.700 -0.042 0.000 1.052 185 T CA -0.742 61.313 62.100 -0.074 0.000 0.996 185 T CB 1.954 70.772 68.868 -0.085 0.000 1.070 185 T HN 0.172 nan 8.240 nan 0.000 0.465 186 V N 2.449 122.339 119.914 -0.040 0.000 2.577 186 V HA 0.481 4.601 4.120 -0.001 0.000 0.303 186 V C -0.461 175.679 176.094 0.078 0.000 1.042 186 V CA -0.856 61.455 62.300 0.018 0.000 0.872 186 V CB 1.738 33.573 31.823 0.020 0.000 0.998 186 V HN 1.008 nan 8.190 nan 0.000 0.423 187 E N 3.963 124.239 120.200 0.127 0.000 2.191 187 E HA 0.323 4.673 4.350 -0.001 0.000 0.274 187 E C -1.196 175.592 176.600 0.312 0.000 0.948 187 E CA -0.600 55.926 56.400 0.210 0.000 0.802 187 E CB 2.486 32.260 29.700 0.123 0.000 1.137 187 E HN 0.734 nan 8.360 nan 0.000 0.397 188 W N 4.157 125.610 121.300 0.255 0.000 2.376 188 W HA 0.266 4.926 4.660 -0.001 0.000 0.312 188 W C -1.031 175.625 176.519 0.228 0.000 1.060 188 W CA -0.830 56.660 57.345 0.243 0.000 1.221 188 W CB 1.038 30.671 29.460 0.289 0.000 1.281 188 W HN 0.370 nan 8.180 nan 0.000 0.456 189 R N 4.745 124.944 120.500 -0.501 0.000 2.198 189 R HA 0.435 4.774 4.340 -0.001 0.000 0.339 189 R C 0.356 176.358 176.300 -0.497 0.000 1.020 189 R CA -0.161 55.734 56.100 -0.341 0.000 0.864 189 R CB 0.827 30.971 30.300 -0.259 0.000 1.105 189 R HN 0.509 nan 8.270 nan 0.000 0.463 190 A N 0.000 122.768 122.820 -0.087 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 190 A CA 0.000 52.093 52.037 0.094 0.000 0.836 190 A CB 0.000 19.234 19.000 0.390 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486