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 3eel_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 4 V N 1.987 121.885 119.914 -0.026 0.000 2.509 4 V HA 0.736 5.005 4.120 0.249 0.000 0.284 4 V C -2.551 173.519 176.094 -0.040 0.000 1.047 4 V CA -1.950 60.325 62.300 -0.043 0.000 0.952 4 V CB 0.840 32.625 31.823 -0.063 0.000 0.988 4 V HN 0.104 nan 8.190 nan 0.000 0.469 5 P HA 0.243 nan 4.420 nan 0.000 0.268 5 P C -0.706 176.554 177.300 -0.067 0.000 1.205 5 P CA 0.024 63.127 63.100 0.005 0.000 0.771 5 P CB 0.774 32.510 31.700 0.061 0.000 0.858 6 V N 4.521 124.414 119.914 -0.035 0.000 2.370 6 V HA 0.313 4.582 4.120 0.249 0.000 0.283 6 V C 0.016 176.058 176.094 -0.088 0.000 1.023 6 V CA -0.435 61.811 62.300 -0.089 0.000 0.857 6 V CB 1.747 33.534 31.823 -0.060 0.000 0.985 6 V HN 0.224 nan 8.190 nan 0.000 0.443 7 V N 3.956 123.773 119.914 -0.162 0.000 2.482 7 V HA 0.649 4.918 4.120 0.249 0.000 0.295 7 V C 0.646 176.659 176.094 -0.136 0.000 1.026 7 V CA -0.524 61.714 62.300 -0.104 0.000 0.856 7 V CB 1.817 33.650 31.823 0.016 0.000 1.001 7 V HN 0.906 nan 8.190 nan 0.000 0.424 8 G N 3.928 112.418 108.800 -0.516 0.000 2.415 8 G HA2 0.637 4.746 3.960 0.249 0.000 0.269 8 G HA3 0.637 4.746 3.960 0.249 0.000 0.269 8 G C -0.837 174.075 174.900 0.021 0.000 1.209 8 G CA -0.260 44.497 45.100 -0.572 0.000 0.835 8 G HN 0.719 nan 8.290 nan 0.000 0.534 9 I N 2.028 122.795 120.570 0.328 0.000 2.534 9 I HA 0.663 4.982 4.170 0.249 0.000 0.288 9 I C -1.277 175.092 176.117 0.420 0.000 1.077 9 I CA -0.889 60.657 61.300 0.409 0.000 1.051 9 I CB 1.985 40.230 38.000 0.409 0.000 1.234 9 I HN 0.441 nan 8.210 nan 0.000 0.425 10 V N 6.546 126.640 119.914 0.301 0.000 3.048 10 V HA 0.849 5.118 4.120 0.249 0.000 0.303 10 V C -1.282 174.899 176.094 0.145 0.000 1.214 10 V CA -0.206 62.186 62.300 0.153 0.000 0.984 10 V CB 2.174 33.846 31.823 -0.251 0.000 1.054 10 V HN 0.849 nan 8.190 nan 0.000 0.430 11 A N 4.574 127.483 122.820 0.149 0.000 2.287 11 A HA 1.005 5.474 4.320 0.249 0.000 0.317 11 A C -0.210 177.497 177.584 0.206 0.000 1.220 11 A CA 0.103 52.229 52.037 0.148 0.000 0.835 11 A CB 1.190 20.332 19.000 0.237 0.000 1.180 11 A HN 2.090 nan 8.150 nan 0.000 0.500 12 A N 2.205 125.039 122.820 0.023 0.000 2.422 12 A HA 0.673 5.142 4.320 0.249 0.000 0.302 12 A C -1.138 176.383 177.584 -0.106 0.000 1.041 12 A CA -0.480 51.584 52.037 0.045 0.000 0.708 12 A CB 1.121 20.102 19.000 -0.032 0.000 1.257 12 A HN 1.299 nan 8.150 nan 0.000 0.414 13 L N 3.037 124.251 121.223 -0.014 0.000 2.265 13 L HA 0.487 4.976 4.340 0.249 0.000 0.288 13 L C -0.368 176.506 176.870 0.008 0.000 1.058 13 L CA -0.152 54.627 54.840 -0.102 0.000 0.809 13 L CB 0.415 42.509 42.059 0.059 0.000 1.179 13 L HN 0.663 nan 8.230 nan 0.000 0.429 14 L N 7.021 128.207 121.223 -0.063 0.000 2.464 14 L HA 0.297 4.786 4.340 0.249 0.000 0.264 14 L C -1.202 175.842 176.870 0.291 0.000 1.199 14 L CA -1.257 53.627 54.840 0.074 0.000 0.818 14 L CB 0.288 42.335 42.059 -0.021 0.000 1.102 14 L HN 0.569 nan 8.230 nan 0.000 0.473 15 P HA 0.006 nan 4.420 nan 0.000 0.245 15 P C 0.512 177.894 177.300 0.136 0.000 1.203 15 P CA 0.540 63.782 63.100 0.236 0.000 0.792 15 P CB 0.452 32.266 31.700 0.190 0.000 0.997 16 E N 0.094 120.388 120.200 0.158 0.000 2.435 16 E HA 0.098 4.598 4.350 0.249 0.000 0.195 16 E C 0.947 177.685 176.600 0.231 0.000 1.029 16 E CA -0.013 56.474 56.400 0.144 0.000 0.865 16 E CB -0.442 29.340 29.700 0.137 0.000 0.833 16 E HN 0.272 nan 8.360 nan 0.000 0.510 17 M N 0.041 119.755 119.600 0.190 0.000 2.353 17 M HA -0.140 4.489 4.480 0.249 0.000 0.202 17 M C 0.469 176.899 176.300 0.216 0.000 0.434 17 M CA 0.627 56.005 55.300 0.129 0.000 0.477 17 M CB -1.865 30.739 32.600 0.007 0.000 1.592 17 M HN 0.087 nan 8.290 nan 0.000 0.895 18 G N 1.050 110.001 108.800 0.252 0.000 2.441 18 G HA2 0.464 4.573 3.960 0.249 0.000 0.243 18 G HA3 0.464 4.573 3.960 0.249 0.000 0.243 18 G C 0.781 175.676 174.900 -0.008 0.000 1.281 18 G CA -0.043 44.996 45.100 -0.102 0.000 0.854 18 G HN 0.827 nan 8.290 nan 0.000 0.560 19 I N -0.445 120.024 120.570 -0.170 0.000 4.526 19 I HA 0.558 4.877 4.170 0.249 0.000 0.330 19 I C 0.617 176.574 176.117 -0.266 0.000 1.323 19 I CA -0.150 61.108 61.300 -0.070 0.000 1.218 19 I CB 0.838 38.854 38.000 0.027 0.000 1.233 19 I HN 0.628 nan 8.210 nan 0.000 0.430 20 G N 1.012 109.629 108.800 -0.305 0.000 2.601 20 G HA2 0.549 4.658 3.960 0.249 0.000 0.291 20 G HA3 0.549 4.658 3.960 0.249 0.000 0.291 20 G C -2.364 172.464 174.900 -0.118 0.000 1.456 20 G CA -0.462 44.483 45.100 -0.259 0.000 0.804 20 G HN 0.033 nan 8.290 nan 0.000 0.499 21 F N 0.564 120.361 119.950 -0.254 0.000 2.630 21 F HA 0.462 5.139 4.527 0.249 0.000 0.325 21 F C 0.463 176.184 175.800 -0.132 0.000 1.184 21 F CA -0.486 57.410 58.000 -0.172 0.000 1.011 21 F CB 1.857 40.769 39.000 -0.146 0.000 1.268 21 F HN 0.711 nan 8.300 nan 0.000 0.480 22 Q N 4.386 123.812 119.800 -0.624 0.000 2.453 22 Q HA -0.212 4.278 4.340 0.249 0.000 0.294 22 Q C 1.083 176.914 176.000 -0.281 0.000 1.295 22 Q CA 1.210 56.685 55.803 -0.547 0.000 0.853 22 Q CB -1.648 26.629 28.738 -0.768 0.000 1.193 22 Q HN 1.617 nan 8.270 nan 0.000 0.461 23 G N -1.107 107.571 108.800 -0.203 0.000 2.179 23 G HA2 -0.285 3.824 3.960 0.249 0.000 0.260 23 G HA3 -0.285 3.824 3.960 0.249 0.000 0.260 23 G C -0.015 174.802 174.900 -0.138 0.000 0.977 23 G CA 0.315 45.328 45.100 -0.145 0.000 0.641 23 G HN 0.407 nan 8.290 nan 0.000 0.533 24 N N -0.355 118.255 118.700 -0.150 0.000 2.328 24 N HA 0.589 5.478 4.740 0.249 0.000 0.299 24 N C 0.333 175.704 175.510 -0.232 0.000 1.179 24 N CA -0.738 52.217 53.050 -0.159 0.000 0.793 24 N CB 1.249 39.662 38.487 -0.122 0.000 1.366 24 N HN 0.157 nan 8.380 nan 0.000 0.493 25 L N 1.741 122.774 121.223 -0.316 0.000 2.490 25 L HA 0.151 4.640 4.340 0.249 0.000 0.274 25 L C -1.203 175.272 176.870 -0.658 0.000 1.201 25 L CA -0.987 53.501 54.840 -0.585 0.000 0.869 25 L CB 0.108 41.819 42.059 -0.581 0.000 1.123 25 L HN 0.348 nan 8.230 nan 0.000 0.484 26 P HA 0.013 nan 4.420 nan 0.000 0.245 26 P C -1.125 176.007 177.300 -0.280 0.000 1.212 26 P CA 0.333 63.105 63.100 -0.547 0.000 0.774 26 P CB 0.088 31.517 31.700 -0.451 0.000 0.999 27 W N -1.472 119.763 121.300 -0.107 0.000 3.075 27 W HA 0.605 5.415 4.660 0.250 0.000 0.334 27 W C -1.040 175.423 176.519 -0.093 0.000 1.243 27 W CA -1.180 56.094 57.345 -0.117 0.000 1.170 27 W CB 0.863 30.114 29.460 -0.348 0.000 1.452 27 W HN -0.472 nan 8.180 nan 0.000 0.572 28 R N 2.030 122.660 120.500 0.218 0.000 2.407 28 R HA 0.505 4.995 4.340 0.249 0.000 0.298 28 R C -1.351 175.047 176.300 0.164 0.000 1.166 28 R CA -0.679 55.503 56.100 0.136 0.000 1.006 28 R CB 0.967 31.319 30.300 0.087 0.000 1.145 28 R HN 0.490 nan 8.270 nan 0.000 0.538 29 L N 2.072 123.387 121.223 0.153 0.000 2.353 29 L HA 0.424 4.913 4.340 0.249 0.000 0.270 29 L C 1.167 178.090 176.870 0.088 0.000 1.003 29 L CA -0.485 54.407 54.840 0.088 0.000 0.862 29 L CB 1.813 43.801 42.059 -0.118 0.000 1.221 29 L HN 0.674 nan 8.230 nan 0.000 0.430 30 A N 2.924 125.811 122.820 0.111 0.000 1.972 30 A HA -0.133 4.336 4.320 0.249 0.000 0.219 30 A C 2.117 179.785 177.584 0.139 0.000 1.169 30 A CA 1.431 53.530 52.037 0.102 0.000 0.635 30 A CB -0.141 18.911 19.000 0.086 0.000 0.810 30 A HN 0.745 nan 8.150 nan 0.000 0.446 31 K N -0.794 119.728 120.400 0.204 0.000 2.155 31 K HA -0.093 4.376 4.320 0.249 0.000 0.203 31 K C 2.022 178.848 176.600 0.376 0.000 1.052 31 K CA 1.030 57.493 56.287 0.293 0.000 0.948 31 K CB -0.038 32.687 32.500 0.374 0.000 0.728 31 K HN 0.432 nan 8.250 nan 0.000 0.448 32 E N 1.153 121.498 120.200 0.242 0.000 2.072 32 E HA -0.149 4.350 4.350 0.249 0.000 0.190 32 E C 1.924 178.684 176.600 0.268 0.000 0.982 32 E CA 0.945 57.454 56.400 0.181 0.000 0.803 32 E CB 0.050 29.540 29.700 -0.349 0.000 0.755 32 E HN 0.079 nan 8.360 nan 0.000 0.453 33 M N 1.605 121.311 119.600 0.177 0.000 2.108 33 M HA -0.166 4.463 4.480 0.249 0.000 0.261 33 M C 2.111 178.533 176.300 0.203 0.000 1.066 33 M CA 1.757 57.171 55.300 0.189 0.000 1.107 33 M CB -0.343 32.316 32.600 0.098 0.000 1.356 33 M HN -0.057 nan 8.290 nan 0.000 0.406 34 K N -1.451 119.044 120.400 0.158 0.000 2.057 34 K HA -0.248 4.221 4.320 0.249 0.000 0.207 34 K C 2.175 178.824 176.600 0.081 0.000 1.049 34 K CA 1.782 58.128 56.287 0.098 0.000 0.931 34 K CB -0.659 31.897 32.500 0.092 0.000 0.714 34 K HN 0.484 nan 8.250 nan 0.000 0.440 35 Y N 0.601 120.899 120.300 -0.003 0.000 2.097 35 Y HA -0.318 4.382 4.550 0.249 0.000 0.282 35 Y C 2.002 177.838 175.900 -0.106 0.000 1.152 35 Y CA 2.281 60.284 58.100 -0.163 0.000 1.136 35 Y CB -0.531 37.674 38.460 -0.425 0.000 0.975 35 Y HN 0.205 nan 8.280 nan 0.000 0.498 36 F N 0.817 120.765 119.950 -0.003 0.000 2.095 36 F HA -0.217 4.452 4.527 0.238 0.000 0.298 36 F C 2.695 178.374 175.800 -0.203 0.000 1.104 36 F CA 2.174 60.114 58.000 -0.099 0.000 1.232 36 F CB -0.562 38.457 39.000 0.032 0.000 0.987 36 F HN -0.038 nan 8.300 nan 0.000 0.475 37 R N 0.549 120.906 120.500 -0.239 0.000 2.082 37 R HA -0.207 4.282 4.340 0.249 0.000 0.234 37 R C 2.221 178.300 176.300 -0.369 0.000 1.136 37 R CA 2.346 58.253 56.100 -0.323 0.000 0.935 37 R CB -0.514 29.722 30.300 -0.106 0.000 0.842 37 R HN 0.441 nan 8.270 nan 0.000 0.430 38 E N -0.371 119.651 120.200 -0.297 0.000 2.051 38 E HA -0.170 4.329 4.350 0.249 0.000 0.192 38 E C 2.059 178.429 176.600 -0.385 0.000 0.991 38 E CA 1.562 57.791 56.400 -0.286 0.000 0.799 38 E CB -0.011 29.556 29.700 -0.221 0.000 0.748 38 E HN 0.181 nan 8.360 nan 0.000 0.449 39 V N 1.462 121.039 119.914 -0.562 0.000 2.295 39 V HA -0.256 4.013 4.120 0.249 0.000 0.246 39 V C 2.717 178.417 176.094 -0.657 0.000 1.049 39 V CA 2.259 64.189 62.300 -0.617 0.000 1.024 39 V CB -0.876 30.445 31.823 -0.836 0.000 0.648 39 V HN 0.518 nan 8.190 nan 0.000 0.447 40 T N -3.700 110.347 114.554 -0.845 0.000 2.985 40 T HA -0.122 4.377 4.350 0.249 0.000 0.266 40 T C 1.696 176.175 174.700 -0.369 0.000 1.076 40 T CA 1.687 63.285 62.100 -0.837 0.000 1.135 40 T CB -0.281 68.004 68.868 -0.971 0.000 0.890 40 T HN 0.443 nan 8.240 nan 0.000 0.480 41 T N 1.812 116.168 114.554 -0.330 0.000 2.866 41 T HA 0.332 4.832 4.350 0.249 0.000 0.250 41 T C 0.723 175.345 174.700 -0.130 0.000 1.033 41 T CA 0.083 62.072 62.100 -0.186 0.000 1.145 41 T CB -0.353 68.411 68.868 -0.174 0.000 0.866 41 T HN 0.286 nan 8.240 nan 0.000 0.434 42 L N 2.942 124.073 121.223 -0.154 0.000 2.490 42 L HA 0.230 4.719 4.340 0.249 0.000 0.274 42 L C 0.753 177.574 176.870 -0.082 0.000 1.201 42 L CA -0.195 54.577 54.840 -0.113 0.000 0.869 42 L CB 0.169 42.153 42.059 -0.127 0.000 1.123 42 L HN 0.324 nan 8.230 nan 0.000 0.484 43 T N -1.863 112.651 114.554 -0.067 0.000 2.908 43 T HA 0.328 4.827 4.350 0.249 0.000 0.290 43 T C 0.664 175.325 174.700 -0.064 0.000 1.034 43 T CA -0.979 61.084 62.100 -0.061 0.000 1.010 43 T CB 1.656 70.495 68.868 -0.048 0.000 1.068 43 T HN 0.391 nan 8.240 nan 0.000 0.481 44 N N 0.743 119.401 118.700 -0.071 0.000 2.171 44 N HA -0.031 4.858 4.740 0.249 0.000 0.184 44 N C 0.145 175.626 175.510 -0.050 0.000 1.021 44 N CA 0.982 53.994 53.050 -0.064 0.000 0.854 44 N CB -0.188 38.255 38.487 -0.074 0.000 0.994 44 N HN 0.764 nan 8.380 nan 0.000 0.426 45 D N 0.551 120.922 120.400 -0.048 0.000 2.317 45 D HA 0.126 4.915 4.640 0.249 0.000 0.234 45 D C 0.511 176.791 176.300 -0.034 0.000 1.112 45 D CA -0.240 53.737 54.000 -0.038 0.000 0.840 45 D CB 0.341 41.119 40.800 -0.037 0.000 1.078 45 D HN -0.068 nan 8.370 nan 0.000 0.486 46 N N 1.672 120.355 118.700 -0.029 0.000 2.443 46 N HA -0.143 4.746 4.740 0.249 0.000 0.184 46 N C 1.160 176.657 175.510 -0.022 0.000 1.037 46 N CA 0.720 53.755 53.050 -0.026 0.000 0.896 46 N CB 0.352 38.826 38.487 -0.022 0.000 0.959 46 N HN 0.444 nan 8.380 nan 0.000 0.442 47 S N -1.002 114.685 115.700 -0.021 0.000 2.535 47 S HA 0.169 4.788 4.470 0.249 0.000 0.214 47 S C 0.561 175.149 174.600 -0.019 0.000 0.980 47 S CA -0.155 58.035 58.200 -0.018 0.000 0.907 47 S CB 0.520 63.710 63.200 -0.017 0.000 0.790 47 S HN 0.066 nan 8.310 nan 0.000 0.510 48 K N 0.659 121.044 120.400 -0.024 0.000 2.211 48 K HA 0.551 5.020 4.320 0.249 0.000 0.237 48 K C -0.455 176.131 176.600 -0.023 0.000 1.002 48 K CA -0.723 55.548 56.287 -0.025 0.000 0.885 48 K CB 1.094 33.575 32.500 -0.033 0.000 1.136 48 K HN 0.186 nan 8.250 nan 0.000 0.448 49 Q N 0.546 120.335 119.800 -0.020 0.000 2.458 49 Q HA 0.336 4.825 4.340 0.249 0.000 0.282 49 Q C -0.910 175.084 176.000 -0.010 0.000 1.106 49 Q CA -1.129 54.667 55.803 -0.012 0.000 0.814 49 Q CB 1.933 30.670 28.738 -0.001 0.000 1.425 49 Q HN 0.472 nan 8.270 nan 0.000 0.437 50 N N 0.032 118.739 118.700 0.011 0.000 2.495 50 N HA 0.332 5.221 4.740 0.249 0.000 0.280 50 N C -0.765 174.771 175.510 0.045 0.000 1.168 50 N CA -0.225 52.849 53.050 0.041 0.000 0.978 50 N CB 1.235 39.816 38.487 0.157 0.000 1.191 50 N HN 0.185 nan 8.380 nan 0.000 0.497 51 V N 0.944 120.881 119.914 0.039 0.000 2.539 51 V HA 0.341 4.610 4.120 0.249 0.000 0.292 51 V C 0.226 176.391 176.094 0.118 0.000 1.045 51 V CA -0.762 61.565 62.300 0.045 0.000 0.945 51 V CB 1.555 33.372 31.823 -0.010 0.000 0.993 51 V HN 0.479 nan 8.190 nan 0.000 0.464 52 V N 3.393 123.385 119.914 0.130 0.000 2.448 52 V HA 0.678 4.948 4.120 0.249 0.000 0.295 52 V C -0.595 175.594 176.094 0.158 0.000 1.025 52 V CA -0.578 61.829 62.300 0.180 0.000 0.859 52 V CB 1.410 33.352 31.823 0.198 0.000 0.988 52 V HN 0.650 nan 8.190 nan 0.000 0.431 53 I N 6.808 127.466 120.570 0.146 0.000 2.377 53 I HA 0.680 4.999 4.170 0.249 0.000 0.293 53 I C 0.057 176.241 176.117 0.112 0.000 0.987 53 I CA -0.524 60.842 61.300 0.111 0.000 1.185 53 I CB 1.803 39.843 38.000 0.067 0.000 1.341 53 I HN 0.871 nan 8.210 nan 0.000 0.455 54 M N 4.155 123.820 119.600 0.108 0.000 2.531 54 M HA 0.702 5.332 4.480 0.249 0.000 0.286 54 M C -0.509 175.824 176.300 0.056 0.000 1.232 54 M CA -0.664 54.686 55.300 0.084 0.000 0.877 54 M CB 2.001 34.699 32.600 0.162 0.000 1.726 54 M HN 0.506 nan 8.290 nan 0.000 0.463 55 G N 1.361 110.162 108.800 0.002 0.000 2.527 55 G HA2 0.196 4.305 3.960 0.249 0.000 0.248 55 G HA3 0.196 4.305 3.960 0.249 0.000 0.248 55 G C 0.479 175.397 174.900 0.029 0.000 1.231 55 G CA -0.495 44.593 45.100 -0.019 0.000 0.838 55 G HN 0.945 nan 8.290 nan 0.000 0.570 56 R N 0.946 121.428 120.500 -0.031 0.000 2.103 56 R HA -0.113 4.376 4.340 0.249 0.000 0.242 56 R C 2.183 178.541 176.300 0.097 0.000 1.142 56 R CA 1.766 57.870 56.100 0.007 0.000 0.960 56 R CB -0.298 29.905 30.300 -0.163 0.000 0.858 56 R HN 0.653 nan 8.270 nan 0.000 0.439 57 K N -0.899 119.516 120.400 0.024 0.000 2.097 57 K HA -0.046 4.423 4.320 0.249 0.000 0.205 57 K C 2.103 178.722 176.600 0.032 0.000 1.050 57 K CA 1.763 58.061 56.287 0.018 0.000 0.938 57 K CB -0.089 32.396 32.500 -0.026 0.000 0.718 57 K HN 0.168 nan 8.250 nan 0.000 0.442 58 T N 0.844 115.421 114.554 0.037 0.000 2.708 58 T HA -0.192 4.307 4.350 0.249 0.000 0.266 58 T C 1.191 175.952 174.700 0.102 0.000 1.037 58 T CA 1.023 63.142 62.100 0.031 0.000 1.146 58 T CB -0.277 68.591 68.868 0.001 0.000 0.865 58 T HN 0.462 nan 8.240 nan 0.000 0.435 59 W N 2.257 123.560 121.300 0.003 0.000 2.318 59 W HA -0.202 4.469 4.660 0.018 0.000 0.313 59 W C 1.746 178.284 176.519 0.031 0.000 1.221 59 W CA 1.567 58.936 57.345 0.041 0.000 1.266 59 W CB -0.247 29.256 29.460 0.072 0.000 1.150 59 W HN 0.408 nan 8.180 nan 0.000 0.496 60 E N -0.193 120.048 120.200 0.068 0.000 2.265 60 E HA -0.150 4.349 4.350 0.249 0.000 0.196 60 E C 2.180 178.705 176.600 -0.125 0.000 0.996 60 E CA 1.415 57.791 56.400 -0.040 0.000 0.832 60 E CB -0.186 29.552 29.700 0.063 0.000 0.756 60 E HN 0.099 nan 8.360 nan 0.000 0.491 61 S N 0.310 115.946 115.700 -0.107 0.000 2.501 61 S HA 0.105 4.724 4.470 0.249 0.000 0.220 61 S C 0.804 175.324 174.600 -0.134 0.000 0.997 61 S CA -0.087 58.046 58.200 -0.112 0.000 0.919 61 S CB 0.209 63.353 63.200 -0.092 0.000 0.778 61 S HN 0.122 nan 8.310 nan 0.000 0.523 62 I N 3.436 123.894 120.570 -0.187 0.000 2.618 62 I HA 0.110 4.429 4.170 0.249 0.000 0.284 62 I C -2.385 173.624 176.117 -0.180 0.000 1.146 62 I CA -2.154 59.048 61.300 -0.162 0.000 1.425 62 I CB 0.328 38.200 38.000 -0.213 0.000 1.383 62 I HN -0.084 nan 8.210 nan 0.000 0.562 63 P HA -0.045 nan 4.420 nan 0.000 0.262 63 P C 0.142 177.292 177.300 -0.249 0.000 1.182 63 P CA 0.182 63.187 63.100 -0.159 0.000 0.761 63 P CB 0.431 32.040 31.700 -0.152 0.000 0.795 64 Q N 2.259 121.902 119.800 -0.262 0.000 2.152 64 Q HA -0.252 4.237 4.340 0.249 0.000 0.206 64 Q C 1.620 177.480 176.000 -0.233 0.000 0.985 64 Q CA 1.670 57.331 55.803 -0.236 0.000 0.863 64 Q CB -0.284 28.351 28.738 -0.171 0.000 0.904 64 Q HN 0.476 nan 8.270 nan 0.000 0.422 65 K N -0.412 119.764 120.400 -0.373 0.000 2.211 65 K HA -0.129 4.340 4.320 0.249 0.000 0.204 65 K C 0.930 177.407 176.600 -0.204 0.000 1.047 65 K CA 0.980 57.021 56.287 -0.410 0.000 0.935 65 K CB 0.125 32.137 32.500 -0.814 0.000 0.728 65 K HN 0.129 nan 8.250 nan 0.000 0.452 66 F N 0.445 120.354 119.950 -0.068 0.000 2.678 66 F HA 0.160 4.829 4.527 0.236 0.000 0.305 66 F C 0.450 176.212 175.800 -0.063 0.000 1.090 66 F CA -0.381 57.589 58.000 -0.049 0.000 1.272 66 F CB 0.166 39.141 39.000 -0.042 0.000 1.060 66 F HN -0.118 nan 8.300 nan 0.000 0.576 67 R N 0.991 121.505 120.500 0.023 0.000 2.670 67 R HA 0.602 5.091 4.340 0.249 0.000 0.289 67 R C -3.029 173.313 176.300 0.070 0.000 0.965 67 R CA -1.722 54.336 56.100 -0.069 0.000 0.899 67 R CB 1.058 31.013 30.300 -0.575 0.000 1.173 67 R HN -0.201 nan 8.270 nan 0.000 0.456 68 P HA 0.077 nan 4.420 nan 0.000 0.272 68 P C -0.211 177.217 177.300 0.213 0.000 1.223 68 P CA -0.426 62.891 63.100 0.361 0.000 0.784 68 P CB 0.691 32.622 31.700 0.385 0.000 0.923 69 L N 3.223 124.578 121.223 0.221 0.000 2.584 69 L HA 0.074 4.564 4.340 0.249 0.000 0.272 69 L C -1.814 175.120 176.870 0.107 0.000 1.195 69 L CA -1.473 53.456 54.840 0.150 0.000 0.920 69 L CB -0.667 41.487 42.059 0.158 0.000 1.173 69 L HN 0.224 nan 8.230 nan 0.000 0.489 70 P HA -0.003 nan 4.420 nan 0.000 0.267 70 P C -0.044 177.269 177.300 0.021 0.000 1.200 70 P CA -0.084 63.045 63.100 0.048 0.000 0.772 70 P CB 0.413 32.134 31.700 0.035 0.000 0.855 71 K N -1.085 119.328 120.400 0.022 0.000 3.446 71 K HA -0.195 4.274 4.320 0.249 0.000 0.312 71 K C -0.151 176.451 176.600 0.004 0.000 1.329 71 K CA 1.066 57.355 56.287 0.004 0.000 0.935 71 K CB -1.342 31.146 32.500 -0.019 0.000 1.281 71 K HN 0.604 nan 8.250 nan 0.000 0.457 72 R N -0.223 120.293 120.500 0.027 0.000 2.725 72 R HA 0.513 5.003 4.340 0.249 0.000 0.277 72 R C -0.015 176.330 176.300 0.075 0.000 0.987 72 R CA -0.871 55.251 56.100 0.037 0.000 0.901 72 R CB 1.349 31.665 30.300 0.026 0.000 1.207 72 R HN -0.024 nan 8.270 nan 0.000 0.463 73 I N 2.378 122.992 120.570 0.074 0.000 2.505 73 I HA 0.031 4.350 4.170 0.249 0.000 0.287 73 I C 0.058 176.254 176.117 0.130 0.000 1.104 73 I CA 0.410 61.775 61.300 0.107 0.000 1.387 73 I CB 0.177 38.207 38.000 0.051 0.000 1.404 73 I HN 0.359 nan 8.210 nan 0.000 0.528 74 N N 5.913 124.719 118.700 0.176 0.000 2.438 74 N HA 0.455 5.344 4.740 0.249 0.000 0.282 74 N C -1.089 174.519 175.510 0.163 0.000 1.037 74 N CA -0.538 52.623 53.050 0.186 0.000 0.942 74 N CB 2.404 41.040 38.487 0.248 0.000 1.136 74 N HN 0.215 nan 8.380 nan 0.000 0.481 75 V N 2.640 122.636 119.914 0.137 0.000 2.483 75 V HA 0.319 4.588 4.120 0.249 0.000 0.297 75 V C -0.077 176.078 176.094 0.101 0.000 1.027 75 V CA -0.776 61.599 62.300 0.125 0.000 0.855 75 V CB 1.858 33.736 31.823 0.093 0.000 0.995 75 V HN 0.316 nan 8.190 nan 0.000 0.424 76 V N 5.475 125.442 119.914 0.088 0.000 2.435 76 V HA 0.587 4.857 4.120 0.249 0.000 0.290 76 V C -0.110 176.098 176.094 0.189 0.000 1.030 76 V CA -0.662 61.680 62.300 0.070 0.000 0.881 76 V CB 1.972 33.701 31.823 -0.158 0.000 0.983 76 V HN 0.760 nan 8.190 nan 0.000 0.445 77 V N 2.079 122.035 119.914 0.070 0.000 2.459 77 V HA 0.946 5.215 4.120 0.249 0.000 0.295 77 V C -0.313 175.617 176.094 -0.274 0.000 1.029 77 V CA -0.173 62.129 62.300 0.002 0.000 0.874 77 V CB 1.611 33.438 31.823 0.006 0.000 0.985 77 V HN 0.856 nan 8.190 nan 0.000 0.438 78 S N 3.685 119.047 115.700 -0.563 0.000 2.546 78 S HA 0.522 5.141 4.470 0.249 0.000 0.272 78 S C 0.498 174.776 174.600 -0.537 0.000 1.140 78 S CA -0.826 56.863 58.200 -0.852 0.000 0.920 78 S CB 2.106 64.142 63.200 -1.940 0.000 1.083 78 S HN 0.876 nan 8.310 nan 0.000 0.476 79 R N 1.594 121.900 120.500 -0.323 0.000 2.316 79 R HA -0.002 4.487 4.340 0.249 0.000 0.202 79 R C 1.694 177.906 176.300 -0.146 0.000 1.029 79 R CA 1.188 57.185 56.100 -0.172 0.000 1.018 79 R CB -0.146 30.088 30.300 -0.110 0.000 0.888 79 R HN 0.675 nan 8.270 nan 0.000 0.471 80 S N -0.390 115.167 115.700 -0.239 0.000 2.575 80 S HA 0.111 4.730 4.470 0.249 0.000 0.215 80 S C 0.418 175.068 174.600 0.084 0.000 0.966 80 S CA -0.401 57.740 58.200 -0.098 0.000 0.911 80 S CB 0.019 63.159 63.200 -0.101 0.000 0.780 80 S HN -0.066 nan 8.310 nan 0.000 0.514 81 F N 2.762 122.674 119.950 -0.062 0.000 2.368 81 F HA 0.421 5.096 4.527 0.247 0.000 0.308 81 F C 1.458 177.251 175.800 -0.012 0.000 1.198 81 F CA -1.758 56.213 58.000 -0.048 0.000 1.130 81 F CB 0.167 39.117 39.000 -0.083 0.000 1.300 81 F HN 0.021 nan 8.300 nan 0.000 0.537 82 D N -0.380 120.140 120.400 0.199 0.000 2.183 82 D HA 0.218 5.008 4.640 0.249 0.000 0.205 82 D C 1.162 177.510 176.300 0.080 0.000 0.962 82 D CA 1.303 55.363 54.000 0.101 0.000 0.849 82 D CB 0.202 41.035 40.800 0.055 0.000 0.978 82 D HN 0.612 nan 8.370 nan 0.000 0.488 83 G N 0.140 108.994 108.800 0.089 0.000 2.393 83 G HA2 0.138 4.248 3.960 0.249 0.000 0.264 83 G HA3 0.138 4.248 3.960 0.249 0.000 0.264 83 G C -0.326 174.622 174.900 0.081 0.000 1.221 83 G CA 0.094 45.236 45.100 0.070 0.000 0.912 83 G HN 0.101 nan 8.290 nan 0.000 0.483 84 E N -1.217 119.020 120.200 0.062 0.000 2.431 84 E HA 0.444 4.944 4.350 0.249 0.000 0.200 84 E C 0.150 176.788 176.600 0.063 0.000 0.995 84 E CA 0.161 56.594 56.400 0.056 0.000 0.915 84 E CB 1.005 30.726 29.700 0.034 0.000 0.930 84 E HN 0.531 nan 8.360 nan 0.000 0.496 85 L N 1.149 122.416 121.223 0.073 0.000 2.969 85 L HA 0.323 4.813 4.340 0.249 0.000 0.250 85 L C -1.813 175.149 176.870 0.154 0.000 0.953 85 L CA -0.285 54.615 54.840 0.099 0.000 1.066 85 L CB 1.682 43.757 42.059 0.026 0.000 1.497 85 L HN 0.134 nan 8.230 nan 0.000 0.512 86 R N 3.690 124.294 120.500 0.174 0.000 2.513 86 R HA 0.525 5.014 4.340 0.249 0.000 0.301 86 R C -0.880 175.393 176.300 -0.045 0.000 0.968 86 R CA -0.863 55.288 56.100 0.084 0.000 0.872 86 R CB 1.622 31.919 30.300 -0.005 0.000 1.177 86 R HN 0.570 nan 8.270 nan 0.000 0.444 87 K N 3.219 123.489 120.400 -0.216 0.000 2.447 87 K HA 0.031 4.500 4.320 0.249 0.000 0.281 87 K C 0.658 176.965 176.600 -0.488 0.000 1.031 87 K CA 0.175 56.040 56.287 -0.704 0.000 1.019 87 K CB 0.879 33.020 32.500 -0.597 0.000 0.918 87 K HN 0.564 nan 8.250 nan 0.000 0.476 88 V N -0.077 119.484 119.914 -0.589 0.000 3.572 88 V HA 0.382 4.651 4.120 0.249 0.000 0.260 88 V C 0.161 176.019 176.094 -0.392 0.000 1.324 88 V CA 0.040 62.030 62.300 -0.516 0.000 1.068 88 V CB 0.293 31.633 31.823 -0.805 0.000 0.837 88 V HN 0.719 nan 8.190 nan 0.000 0.450 89 E N 0.142 120.114 120.200 -0.379 0.000 2.439 89 E HA 0.279 4.778 4.350 0.249 0.000 0.279 89 E C -1.740 174.728 176.600 -0.220 0.000 1.077 89 E CA -0.547 55.711 56.400 -0.237 0.000 0.849 89 E CB 1.861 31.460 29.700 -0.168 0.000 1.408 89 E HN 0.303 nan 8.360 nan 0.000 0.457 90 D N 0.236 120.560 120.400 -0.127 0.000 2.434 90 D HA 0.278 5.068 4.640 0.249 0.000 0.252 90 D C 1.103 177.372 176.300 -0.052 0.000 1.185 90 D CA 1.618 55.566 54.000 -0.086 0.000 0.886 90 D CB 0.581 41.357 40.800 -0.039 0.000 1.148 90 D HN 0.746 nan 8.370 nan 0.000 0.483 91 G N 2.275 111.052 108.800 -0.039 0.000 2.199 91 G HA2 -0.257 3.853 3.960 0.249 0.000 0.254 91 G HA3 -0.257 3.853 3.960 0.249 0.000 0.254 91 G C 0.323 175.247 174.900 0.041 0.000 0.982 91 G CA -0.184 44.941 45.100 0.041 0.000 0.632 91 G HN 0.543 nan 8.290 nan 0.000 0.529 92 I N 0.249 120.747 120.570 -0.120 0.000 2.418 92 I HA 0.535 4.855 4.170 0.249 0.000 0.287 92 I C -0.651 175.211 176.117 -0.424 0.000 1.008 92 I CA -1.148 60.031 61.300 -0.201 0.000 1.104 92 I CB 1.437 39.267 38.000 -0.282 0.000 1.264 92 I HN -0.001 nan 8.210 nan 0.000 0.438 93 Y N 3.863 124.056 120.300 -0.178 0.000 2.409 93 Y HA 0.453 5.154 4.550 0.253 0.000 0.339 93 Y C 0.021 175.866 175.900 -0.091 0.000 1.033 93 Y CA -0.479 57.527 58.100 -0.156 0.000 1.094 93 Y CB 1.592 40.012 38.460 -0.066 0.000 1.210 93 Y HN 0.467 nan 8.280 nan 0.000 0.456 94 H N 0.867 119.852 119.070 -0.142 0.000 2.457 94 H HA 0.510 5.209 4.556 0.240 0.000 0.335 94 H C -0.790 174.552 175.328 0.023 0.000 1.115 94 H CA -0.724 55.179 56.048 -0.242 0.000 1.219 94 H CB 1.918 31.165 29.762 -0.859 0.000 1.471 94 H HN 0.509 nan 8.280 nan 0.000 0.491 95 S N 1.372 117.265 115.700 0.322 0.000 2.536 95 S HA 0.066 4.685 4.470 0.249 0.000 0.287 95 S C 0.377 175.136 174.600 0.264 0.000 1.101 95 S CA -1.008 57.335 58.200 0.238 0.000 0.950 95 S CB 0.733 64.019 63.200 0.142 0.000 1.056 95 S HN 0.872 nan 8.310 nan 0.000 0.481 96 N N 1.861 120.662 118.700 0.169 0.000 2.268 96 N HA 0.150 5.039 4.740 0.249 0.000 0.204 96 N C -0.404 175.124 175.510 0.030 0.000 1.124 96 N CA -0.183 52.917 53.050 0.082 0.000 0.838 96 N CB 0.581 39.117 38.487 0.083 0.000 0.994 96 N HN 0.264 nan 8.380 nan 0.000 0.489 97 S N 0.017 115.741 115.700 0.040 0.000 2.653 97 S HA 0.241 4.860 4.470 0.249 0.000 0.268 97 S C 0.351 174.966 174.600 0.026 0.000 1.153 97 S CA -0.808 57.406 58.200 0.023 0.000 1.036 97 S CB 0.268 63.482 63.200 0.023 0.000 1.103 97 S HN 0.145 nan 8.310 nan 0.000 0.466 98 L N 4.835 126.069 121.223 0.018 0.000 2.013 98 L HA -0.149 4.340 4.340 0.249 0.000 0.212 98 L C 2.517 179.400 176.870 0.022 0.000 1.073 98 L CA 1.715 56.568 54.840 0.022 0.000 0.753 98 L CB -0.253 41.820 42.059 0.023 0.000 0.890 98 L HN 0.768 nan 8.230 nan 0.000 0.432 99 R N -0.491 120.022 120.500 0.021 0.000 2.070 99 R HA -0.158 4.332 4.340 0.249 0.000 0.233 99 R C 1.958 178.266 176.300 0.013 0.000 1.137 99 R CA 1.750 57.861 56.100 0.019 0.000 0.945 99 R CB -0.365 29.947 30.300 0.020 0.000 0.845 99 R HN 0.477 nan 8.270 nan 0.000 0.430 100 N N 0.457 119.165 118.700 0.014 0.000 2.270 100 N HA -0.149 4.740 4.740 0.249 0.000 0.181 100 N C 1.870 177.385 175.510 0.008 0.000 1.016 100 N CA 0.921 53.978 53.050 0.011 0.000 0.870 100 N CB -0.739 37.757 38.487 0.016 0.000 0.979 100 N HN 0.238 nan 8.380 nan 0.000 0.431 101 C N 1.211 120.520 119.300 0.014 0.000 2.393 101 C HA -0.080 4.530 4.460 0.249 0.000 0.276 101 C C 2.638 177.621 174.990 -0.013 0.000 1.215 101 C CA 0.656 59.678 59.018 0.007 0.000 1.743 101 C CB -1.177 26.576 27.740 0.022 0.000 2.044 101 C HN 0.394 nan 8.230 nan 0.000 0.464 102 L N 0.237 121.456 121.223 -0.007 0.000 2.017 102 L HA -0.130 4.359 4.340 0.249 0.000 0.208 102 L C 2.820 179.678 176.870 -0.021 0.000 1.073 102 L CA 2.215 57.045 54.840 -0.017 0.000 0.745 102 L CB -1.132 40.922 42.059 -0.008 0.000 0.894 102 L HN 0.369 nan 8.230 nan 0.000 0.432 103 T N -0.043 114.503 114.554 -0.013 0.000 2.720 103 T HA -0.241 4.258 4.350 0.249 0.000 0.268 103 T C 1.991 176.678 174.700 -0.021 0.000 1.037 103 T CA 1.482 63.573 62.100 -0.014 0.000 1.144 103 T CB -0.309 68.555 68.868 -0.008 0.000 0.864 103 T HN 0.471 nan 8.240 nan 0.000 0.444 104 A N 1.135 123.941 122.820 -0.023 0.000 1.902 104 A HA 0.037 4.506 4.320 0.249 0.000 0.217 104 A C 2.284 179.835 177.584 -0.054 0.000 1.181 104 A CA 1.171 53.189 52.037 -0.032 0.000 0.623 104 A CB -0.842 18.141 19.000 -0.027 0.000 0.818 104 A HN 0.487 nan 8.150 nan 0.000 0.443 105 L N -0.502 120.681 121.223 -0.066 0.000 2.191 105 L HA -0.194 4.295 4.340 0.249 0.000 0.212 105 L C 2.576 179.406 176.870 -0.067 0.000 1.103 105 L CA 0.899 55.687 54.840 -0.087 0.000 0.769 105 L CB -0.359 41.646 42.059 -0.090 0.000 0.908 105 L HN 0.421 nan 8.230 nan 0.000 0.438 106 Q N -0.638 119.133 119.800 -0.048 0.000 2.389 106 Q HA 0.006 4.495 4.340 0.249 0.000 0.204 106 Q C 1.180 177.161 176.000 -0.032 0.000 0.944 106 Q CA 0.221 56.002 55.803 -0.038 0.000 0.908 106 Q CB 0.056 28.777 28.738 -0.028 0.000 1.002 106 Q HN 0.314 nan 8.270 nan 0.000 0.493 107 S N 1.571 117.252 115.700 -0.032 0.000 2.571 107 S HA -0.006 4.613 4.470 0.249 0.000 0.297 107 S C 1.400 175.984 174.600 -0.027 0.000 1.234 107 S CA 0.181 58.366 58.200 -0.025 0.000 1.120 107 S CB 0.439 63.625 63.200 -0.023 0.000 0.923 107 S HN 0.405 nan 8.310 nan 0.000 0.504 108 S N 5.838 121.526 115.700 -0.020 0.000 2.399 108 S HA -0.090 4.529 4.470 0.249 0.000 0.231 108 S C 1.762 176.351 174.600 -0.018 0.000 1.022 108 S CA 0.827 59.015 58.200 -0.020 0.000 0.983 108 S CB -0.514 62.678 63.200 -0.014 0.000 0.803 108 S HN 0.751 nan 8.310 nan 0.000 0.480 109 L N 0.908 122.123 121.223 -0.015 0.000 2.056 109 L HA -0.007 4.482 4.340 0.249 0.000 0.207 109 L C 3.138 179.999 176.870 -0.015 0.000 1.078 109 L CA 1.291 56.124 54.840 -0.012 0.000 0.749 109 L CB -0.721 41.333 42.059 -0.008 0.000 0.901 109 L HN 0.509 nan 8.230 nan 0.000 0.433 110 A N 0.568 123.375 122.820 -0.021 0.000 1.930 110 A HA -0.154 4.315 4.320 0.249 0.000 0.215 110 A C 1.870 179.432 177.584 -0.036 0.000 1.176 110 A CA 1.420 53.442 52.037 -0.026 0.000 0.632 110 A CB -0.605 18.374 19.000 -0.035 0.000 0.819 110 A HN 0.685 nan 8.150 nan 0.000 0.445 111 N N -1.226 117.450 118.700 -0.041 0.000 2.299 111 N HA 0.002 4.891 4.740 0.249 0.000 0.187 111 N C -0.357 175.132 175.510 -0.034 0.000 1.099 111 N CA 0.671 53.693 53.050 -0.048 0.000 0.867 111 N CB -0.116 38.334 38.487 -0.061 0.000 0.974 111 N HN 0.447 nan 8.380 nan 0.000 0.477 112 E N 0.417 120.602 120.200 -0.025 0.000 2.660 112 E HA -0.243 4.257 4.350 0.249 0.000 0.260 112 E C -0.788 175.800 176.600 -0.020 0.000 1.122 112 E CA 0.335 56.724 56.400 -0.018 0.000 0.755 112 E CB -1.615 28.077 29.700 -0.014 0.000 1.345 112 E HN 0.488 nan 8.360 nan 0.000 0.421 113 N N -0.497 118.188 118.700 -0.025 0.000 2.708 113 N HA -0.229 4.660 4.740 0.249 0.000 0.251 113 N C -0.056 175.437 175.510 -0.028 0.000 1.017 113 N CA 1.774 54.808 53.050 -0.027 0.000 0.742 113 N CB -0.691 37.783 38.487 -0.022 0.000 0.943 113 N HN 0.544 nan 8.380 nan 0.000 0.539 114 K N -0.396 119.986 120.400 -0.030 0.000 2.440 114 K HA 0.274 4.744 4.320 0.249 0.000 0.206 114 K C 0.068 176.647 176.600 -0.034 0.000 1.025 114 K CA -0.031 56.239 56.287 -0.028 0.000 1.135 114 K CB 0.708 33.195 32.500 -0.021 0.000 0.856 114 K HN 0.157 nan 8.250 nan 0.000 0.502 115 I N 1.089 121.633 120.570 -0.044 0.000 2.339 115 I HA 0.061 4.380 4.170 0.249 0.000 0.290 115 I C 1.421 177.503 176.117 -0.057 0.000 0.994 115 I CA -0.293 60.977 61.300 -0.051 0.000 1.191 115 I CB 1.600 39.563 38.000 -0.062 0.000 1.343 115 I HN 0.056 nan 8.210 nan 0.000 0.458 116 E N 5.423 125.587 120.200 -0.059 0.000 2.026 116 E HA -0.134 4.365 4.350 0.249 0.000 0.206 116 E C 0.330 176.858 176.600 -0.119 0.000 1.028 116 E CA 1.700 58.052 56.400 -0.080 0.000 0.845 116 E CB 0.358 30.013 29.700 -0.075 0.000 0.772 116 E HN 0.480 nan 8.360 nan 0.000 0.462 117 R N -0.815 119.594 120.500 -0.151 0.000 2.808 117 R HA 0.514 5.003 4.340 0.249 0.000 0.272 117 R C -1.085 175.057 176.300 -0.263 0.000 0.995 117 R CA -0.746 55.190 56.100 -0.274 0.000 0.917 117 R CB 1.675 31.666 30.300 -0.515 0.000 1.217 117 R HN 0.033 nan 8.270 nan 0.000 0.471 118 I N 2.442 122.833 120.570 -0.298 0.000 2.354 118 I HA 0.279 4.598 4.170 0.249 0.000 0.286 118 I C -1.033 174.909 176.117 -0.292 0.000 1.007 118 I CA -0.552 60.632 61.300 -0.194 0.000 1.167 118 I CB 0.799 38.731 38.000 -0.113 0.000 1.320 118 I HN 0.366 nan 8.210 nan 0.000 0.458 119 Y N 6.539 126.840 120.300 0.003 0.000 2.326 119 Y HA 0.452 5.150 4.550 0.247 0.000 0.337 119 Y C 0.284 176.218 175.900 0.056 0.000 1.023 119 Y CA -0.495 57.623 58.100 0.030 0.000 1.143 119 Y CB 1.010 39.491 38.460 0.035 0.000 1.183 119 Y HN 0.368 nan 8.280 nan 0.000 0.485 120 I N 5.830 126.516 120.570 0.193 0.000 2.304 120 I HA 0.197 4.516 4.170 0.249 0.000 0.291 120 I C 0.819 177.114 176.117 0.297 0.000 1.018 120 I CA -0.133 61.265 61.300 0.163 0.000 1.260 120 I CB 0.770 38.809 38.000 0.064 0.000 1.390 120 I HN 0.671 nan 8.210 nan 0.000 0.475 121 I N 2.931 123.650 120.570 0.249 0.000 3.974 121 I HA 0.670 4.989 4.170 0.249 0.000 0.334 121 I C 0.582 176.743 176.117 0.073 0.000 1.437 121 I CA -0.271 61.217 61.300 0.313 0.000 1.113 121 I CB 0.114 38.366 38.000 0.420 0.000 1.063 121 I HN 0.685 nan 8.210 nan 0.000 0.400 122 G N 0.252 108.856 108.800 -0.326 0.000 2.371 122 G HA2 0.240 4.349 3.960 0.249 0.000 0.663 122 G HA3 0.240 4.349 3.960 0.249 0.000 0.663 122 G C -0.402 174.235 174.900 -0.439 0.000 1.311 122 G CA -0.549 44.049 45.100 -0.837 0.000 0.985 122 G HN 0.498 nan 8.290 nan 0.000 0.566 123 G N -1.121 107.463 108.800 -0.360 0.000 3.134 123 G HA2 0.662 4.771 3.960 0.249 0.000 0.158 123 G HA3 0.662 4.771 3.960 0.249 0.000 0.158 123 G C 1.560 176.285 174.900 -0.291 0.000 1.334 123 G CA 0.981 45.873 45.100 -0.346 0.000 1.001 123 G HN 1.873 nan 8.290 nan 0.000 0.600 124 G N -0.468 108.319 108.800 -0.021 0.000 2.459 124 G HA2 -0.197 3.912 3.960 0.249 0.000 0.217 124 G HA3 -0.197 3.912 3.960 0.249 0.000 0.217 124 G C 1.475 176.435 174.900 0.101 0.000 1.183 124 G CA 1.502 46.674 45.100 0.120 0.000 0.776 124 G HN 0.587 nan 8.290 nan 0.000 0.552 125 E N -0.183 120.034 120.200 0.029 0.000 2.072 125 E HA -0.106 4.394 4.350 0.249 0.000 0.191 125 E C 2.546 179.169 176.600 0.038 0.000 0.985 125 E CA 0.567 56.987 56.400 0.034 0.000 0.801 125 E CB -0.060 29.642 29.700 0.003 0.000 0.750 125 E HN 0.311 nan 8.360 nan 0.000 0.452 126 I N 0.754 121.308 120.570 -0.027 0.000 2.142 126 I HA -0.273 4.046 4.170 0.249 0.000 0.240 126 I C 2.197 178.378 176.117 0.107 0.000 1.078 126 I CA 1.419 62.704 61.300 -0.025 0.000 1.343 126 I CB -1.567 36.355 38.000 -0.130 0.000 1.046 126 I HN 0.227 nan 8.210 nan 0.000 0.405 127 Y N 1.210 121.621 120.300 0.185 0.000 2.165 127 Y HA -0.196 4.505 4.550 0.252 0.000 0.286 127 Y C 2.830 178.887 175.900 0.262 0.000 1.155 127 Y CA 1.059 59.350 58.100 0.318 0.000 1.164 127 Y CB -1.045 37.589 38.460 0.289 0.000 0.978 127 Y HN 0.150 nan 8.280 nan 0.000 0.513 128 R N 0.042 120.728 120.500 0.309 0.000 2.096 128 R HA -0.230 4.259 4.340 0.249 0.000 0.240 128 R C 1.966 178.382 176.300 0.194 0.000 1.139 128 R CA 1.931 58.152 56.100 0.201 0.000 0.952 128 R CB -0.367 30.015 30.300 0.137 0.000 0.854 128 R HN 0.494 nan 8.270 nan 0.000 0.436 129 Q N -0.753 119.154 119.800 0.177 0.000 2.472 129 Q HA 0.035 4.524 4.340 0.249 0.000 0.208 129 Q C 1.161 177.274 176.000 0.188 0.000 0.958 129 Q CA 0.631 56.523 55.803 0.148 0.000 0.932 129 Q CB 0.587 29.384 28.738 0.098 0.000 1.007 129 Q HN 0.162 nan 8.270 nan 0.000 0.508 130 S N -0.273 115.598 115.700 0.286 0.000 2.524 130 S HA 0.116 4.735 4.470 0.249 0.000 0.215 130 S C 1.515 176.366 174.600 0.419 0.000 0.986 130 S CA -0.118 58.258 58.200 0.294 0.000 0.911 130 S CB 0.244 63.608 63.200 0.273 0.000 0.805 130 S HN 0.296 nan 8.310 nan 0.000 0.501 131 M N 1.657 121.548 119.600 0.485 0.000 2.149 131 M HA -0.058 4.571 4.480 0.249 0.000 0.261 131 M C 0.690 177.268 176.300 0.464 0.000 1.064 131 M CA 1.389 57.029 55.300 0.566 0.000 1.102 131 M CB -0.903 31.919 32.600 0.370 0.000 1.369 131 M HN 0.113 nan 8.290 nan 0.000 0.408 132 D N -0.663 119.904 120.400 0.279 0.000 2.340 132 D HA 0.099 4.888 4.640 0.249 0.000 0.217 132 D C 1.401 177.790 176.300 0.148 0.000 1.081 132 D CA 0.201 54.312 54.000 0.185 0.000 0.842 132 D CB 0.616 41.488 40.800 0.120 0.000 0.934 132 D HN 0.172 nan 8.370 nan 0.000 0.511 133 L N -0.045 121.278 121.223 0.168 0.000 2.577 133 L HA 0.354 4.843 4.340 0.249 0.000 0.225 133 L C 0.948 177.863 176.870 0.076 0.000 1.053 133 L CA 0.128 55.027 54.840 0.097 0.000 0.866 133 L CB -0.691 41.412 42.059 0.073 0.000 1.132 133 L HN -0.198 nan 8.230 nan 0.000 0.486 134 A N -0.235 122.644 122.820 0.098 0.000 2.388 134 A HA 0.250 4.720 4.320 0.249 0.000 0.257 134 A C 0.721 178.382 177.584 0.128 0.000 1.095 134 A CA -0.173 51.851 52.037 -0.022 0.000 0.791 134 A CB 0.160 18.890 19.000 -0.450 0.000 1.029 134 A HN 0.261 nan 8.150 nan 0.000 0.489 135 D N -0.067 120.351 120.400 0.030 0.000 2.271 135 D HA 0.083 4.873 4.640 0.249 0.000 0.206 135 D C -0.081 176.115 176.300 -0.173 0.000 0.967 135 D CA 1.450 55.420 54.000 -0.049 0.000 0.867 135 D CB 0.132 40.878 40.800 -0.089 0.000 0.960 135 D HN 0.759 nan 8.370 nan 0.000 0.509 136 H N -2.517 116.624 119.070 0.118 0.000 3.008 136 H HA 0.380 5.085 4.556 0.248 0.000 0.354 136 H C -1.375 173.783 175.328 -0.283 0.000 1.252 136 H CA -0.826 55.236 56.048 0.024 0.000 1.117 136 H CB 1.208 30.906 29.762 -0.107 0.000 1.857 136 H HN -0.157 nan 8.280 nan 0.000 0.547 137 W N 1.509 122.759 121.300 -0.084 0.000 2.683 137 W HA 0.453 5.262 4.660 0.248 0.000 0.329 137 W C -1.275 175.260 176.519 0.027 0.000 1.037 137 W CA -0.622 56.654 57.345 -0.115 0.000 1.232 137 W CB 1.460 30.695 29.460 -0.375 0.000 1.390 137 W HN 0.179 nan 8.180 nan 0.000 0.465 138 L N 5.434 126.854 121.223 0.327 0.000 2.259 138 L HA 0.466 4.955 4.340 0.249 0.000 0.288 138 L C -0.309 176.776 176.870 0.357 0.000 1.051 138 L CA -0.970 54.078 54.840 0.347 0.000 0.824 138 L CB -0.083 42.216 42.059 0.400 0.000 1.206 138 L HN 0.314 nan 8.230 nan 0.000 0.429 139 I N 2.653 123.403 120.570 0.301 0.000 2.362 139 I HA 0.251 4.571 4.170 0.249 0.000 0.289 139 I C 0.211 176.443 176.117 0.192 0.000 0.994 139 I CA -0.445 60.969 61.300 0.191 0.000 1.158 139 I CB 1.684 39.706 38.000 0.037 0.000 1.315 139 I HN 0.410 nan 8.210 nan 0.000 0.451 140 T N 6.347 120.996 114.554 0.158 0.000 2.723 140 T HA 0.214 4.713 4.350 0.249 0.000 0.297 140 T C 0.052 174.707 174.700 -0.074 0.000 0.925 140 T CA -0.535 61.597 62.100 0.053 0.000 1.030 140 T CB 0.088 68.977 68.868 0.034 0.000 0.905 140 T HN 0.396 nan 8.240 nan 0.000 0.502 141 K N 3.976 124.335 120.400 -0.069 0.000 2.262 141 K HA 0.436 4.905 4.320 0.249 0.000 0.282 141 K C -0.347 176.136 176.600 -0.196 0.000 1.066 141 K CA -0.306 55.907 56.287 -0.123 0.000 0.901 141 K CB 0.981 33.429 32.500 -0.087 0.000 1.089 141 K HN 0.538 nan 8.250 nan 0.000 0.476 142 I N 4.062 124.437 120.570 -0.324 0.000 2.377 142 I HA 0.340 4.659 4.170 0.249 0.000 0.293 142 I C -0.339 175.534 176.117 -0.406 0.000 0.987 142 I CA -0.709 60.337 61.300 -0.424 0.000 1.185 142 I CB 1.371 38.827 38.000 -0.907 0.000 1.341 142 I HN 0.413 nan 8.210 nan 0.000 0.455 143 M N 7.564 126.952 119.600 -0.355 0.000 2.327 143 M HA 0.419 5.048 4.480 0.249 0.000 0.298 143 M C -2.667 173.580 176.300 -0.089 0.000 1.065 143 M CA -1.691 53.297 55.300 -0.521 0.000 0.916 143 M CB 2.337 34.217 32.600 -1.200 0.000 1.630 143 M HN 0.147 nan 8.290 nan 0.000 0.442 144 P HA 0.151 nan 4.420 nan 0.000 0.267 144 P C -0.768 176.527 177.300 -0.009 0.000 1.205 144 P CA -0.055 63.041 63.100 -0.008 0.000 0.765 144 P CB 0.323 32.061 31.700 0.063 0.000 0.828 145 L N 6.362 127.528 121.223 -0.096 0.000 2.479 145 L HA 0.045 4.534 4.340 0.249 0.000 0.270 145 L C -0.889 175.990 176.870 0.015 0.000 1.236 145 L CA -1.226 53.599 54.840 -0.024 0.000 0.823 145 L CB -0.258 41.762 42.059 -0.065 0.000 1.098 145 L HN 0.346 nan 8.230 nan 0.000 0.500 146 P HA -0.201 nan 4.420 nan 0.000 0.217 146 P C 0.609 177.917 177.300 0.013 0.000 1.151 146 P CA 1.375 64.504 63.100 0.048 0.000 0.849 146 P CB 0.147 31.870 31.700 0.038 0.000 0.787 147 E N -1.605 118.587 120.200 -0.013 0.000 2.476 147 E HA 0.051 4.550 4.350 0.249 0.000 0.191 147 E C -0.058 176.515 176.600 -0.044 0.000 1.064 147 E CA 0.404 56.789 56.400 -0.024 0.000 0.866 147 E CB -0.179 29.506 29.700 -0.024 0.000 0.952 147 E HN 0.247 nan 8.360 nan 0.000 0.492 148 T N 1.535 116.049 114.554 -0.067 0.000 2.767 148 T HA 0.147 4.646 4.350 0.249 0.000 0.288 148 T C 0.118 174.779 174.700 -0.064 0.000 0.963 148 T CA -0.339 61.687 62.100 -0.123 0.000 1.019 148 T CB 1.493 70.186 68.868 -0.292 0.000 0.923 148 T HN -0.109 nan 8.240 nan 0.000 0.468 149 T N 4.714 119.240 114.554 -0.046 0.000 2.829 149 T HA 0.157 4.656 4.350 0.249 0.000 0.293 149 T C 0.930 175.650 174.700 0.034 0.000 0.970 149 T CA -0.228 61.871 62.100 -0.001 0.000 1.168 149 T CB -0.341 68.529 68.868 0.003 0.000 0.911 149 T HN 0.414 nan 8.240 nan 0.000 0.535 150 I N 6.942 127.553 120.570 0.068 0.000 2.742 150 I HA 0.055 4.374 4.170 0.249 0.000 0.287 150 I C -1.208 174.969 176.117 0.100 0.000 1.186 150 I CA -1.415 59.959 61.300 0.123 0.000 1.417 150 I CB -0.102 37.972 38.000 0.124 0.000 1.377 150 I HN 0.432 nan 8.210 nan 0.000 0.556 151 P HA 0.065 nan 4.420 nan 0.000 0.274 151 P C -0.836 176.423 177.300 -0.068 0.000 1.231 151 P CA -0.530 62.602 63.100 0.054 0.000 0.790 151 P CB 0.715 32.509 31.700 0.157 0.000 0.951 152 Q N 1.164 120.788 119.800 -0.294 0.000 2.352 152 Q HA 0.428 4.917 4.340 0.249 0.000 0.260 152 Q C -0.644 175.012 176.000 -0.574 0.000 0.976 152 Q CA 0.199 55.704 55.803 -0.497 0.000 0.881 152 Q CB 0.386 28.588 28.738 -0.893 0.000 1.235 152 Q HN 0.425 nan 8.270 nan 0.000 0.419 153 M N 1.559 121.025 119.600 -0.223 0.000 2.644 153 M HA 0.196 4.825 4.480 0.249 0.000 0.273 153 M C -1.200 175.150 176.300 0.084 0.000 1.253 153 M CA -0.426 54.837 55.300 -0.061 0.000 0.852 153 M CB 2.292 34.772 32.600 -0.200 0.000 1.708 153 M HN 0.790 nan 8.290 nan 0.000 0.471 154 D N -1.411 118.943 120.400 -0.076 0.000 2.368 154 D HA 0.141 4.930 4.640 0.249 0.000 0.305 154 D C -0.658 175.624 176.300 -0.030 0.000 1.143 154 D CA 0.212 54.293 54.000 0.135 0.000 0.847 154 D CB 0.754 41.677 40.800 0.205 0.000 1.357 154 D HN 0.480 nan 8.370 nan 0.000 0.526 155 T N 0.273 114.537 114.554 -0.484 0.000 2.952 155 T HA 0.635 5.134 4.350 0.249 0.000 0.305 155 T C -1.318 172.954 174.700 -0.714 0.000 1.064 155 T CA -0.439 61.466 62.100 -0.325 0.000 1.008 155 T CB 1.471 70.251 68.868 -0.146 0.000 1.078 155 T HN -0.028 nan 8.240 nan 0.000 0.459 156 F N 1.250 121.236 119.950 0.061 0.000 2.588 156 F HA 0.611 5.289 4.527 0.251 0.000 0.310 156 F C -0.388 175.422 175.800 0.017 0.000 1.082 156 F CA -1.262 56.761 58.000 0.038 0.000 0.929 156 F CB 1.347 40.362 39.000 0.024 0.000 1.254 156 F HN 0.341 nan 8.300 nan 0.000 0.455 157 L N 2.106 123.394 121.223 0.107 0.000 2.439 157 L HA 0.242 4.731 4.340 0.249 0.000 0.269 157 L C 0.139 176.983 176.870 -0.042 0.000 1.179 157 L CA 0.255 55.057 54.840 -0.063 0.000 0.828 157 L CB 0.723 42.620 42.059 -0.270 0.000 1.106 157 L HN 0.586 nan 8.230 nan 0.000 0.467 158 Q N 4.062 123.803 119.800 -0.099 0.000 2.534 158 Q HA 0.014 4.503 4.340 0.249 0.000 0.223 158 Q C 0.835 176.746 176.000 -0.149 0.000 1.239 158 Q CA 0.087 55.846 55.803 -0.073 0.000 0.936 158 Q CB 0.445 29.165 28.738 -0.031 0.000 1.457 158 Q HN 0.560 nan 8.270 nan 0.000 0.547 159 K N 1.662 121.985 120.400 -0.128 0.000 2.097 159 K HA -0.274 4.195 4.320 0.249 0.000 0.206 159 K C 1.847 178.387 176.600 -0.100 0.000 1.049 159 K CA 1.407 57.602 56.287 -0.154 0.000 0.933 159 K CB 0.340 32.779 32.500 -0.102 0.000 0.717 159 K HN 0.343 nan 8.250 nan 0.000 0.442 160 Q N 1.291 121.058 119.800 -0.056 0.000 2.030 160 Q HA -0.204 4.286 4.340 0.249 0.000 0.204 160 Q C 1.474 177.470 176.000 -0.006 0.000 0.986 160 Q CA 2.231 58.021 55.803 -0.022 0.000 0.843 160 Q CB -0.075 28.655 28.738 -0.013 0.000 0.904 160 Q HN 0.315 nan 8.270 nan 0.000 0.420 161 E N 0.076 120.270 120.200 -0.010 0.000 2.072 161 E HA -0.075 4.425 4.350 0.249 0.000 0.190 161 E C 1.795 178.440 176.600 0.074 0.000 0.982 161 E CA 0.773 57.193 56.400 0.032 0.000 0.803 161 E CB -0.474 29.253 29.700 0.045 0.000 0.755 161 E HN 0.308 nan 8.360 nan 0.000 0.453 162 L N 1.424 122.620 121.223 -0.044 0.000 2.107 162 L HA -0.396 4.093 4.340 0.249 0.000 0.240 162 L C 1.704 178.651 176.870 0.128 0.000 1.115 162 L CA 2.318 57.108 54.840 -0.084 0.000 0.840 162 L CB -0.297 41.466 42.059 -0.493 0.000 0.935 162 L HN 0.192 nan 8.230 nan 0.000 0.449 163 E N -1.899 118.334 120.200 0.055 0.000 2.385 163 E HA -0.135 4.364 4.350 0.249 0.000 0.194 163 E C 1.983 178.663 176.600 0.133 0.000 1.013 163 E CA 0.464 56.949 56.400 0.141 0.000 0.866 163 E CB -0.017 29.742 29.700 0.098 0.000 0.832 163 E HN 0.636 nan 8.360 nan 0.000 0.500 164 Q N 0.632 120.486 119.800 0.091 0.000 2.084 164 Q HA -0.270 4.219 4.340 0.249 0.000 0.215 164 Q C 1.949 177.987 176.000 0.064 0.000 1.020 164 Q CA 1.909 57.756 55.803 0.074 0.000 0.887 164 Q CB -0.208 28.561 28.738 0.052 0.000 0.975 164 Q HN 0.183 nan 8.270 nan 0.000 0.413 165 R N -1.859 118.689 120.500 0.080 0.000 2.254 165 R HA 0.197 4.687 4.340 0.249 0.000 0.193 165 R C -0.131 175.967 176.300 -0.336 0.000 0.929 165 R CA -0.045 55.969 56.100 -0.143 0.000 1.038 165 R CB 0.658 30.828 30.300 -0.217 0.000 1.009 165 R HN 0.022 nan 8.270 nan 0.000 0.512 166 F N -0.319 119.740 119.950 0.182 0.000 2.579 166 F HA 0.362 5.038 4.527 0.250 0.000 0.324 166 F C -0.369 175.626 175.800 0.325 0.000 1.058 166 F CA -1.522 56.626 58.000 0.246 0.000 0.944 166 F CB 1.309 40.487 39.000 0.297 0.000 1.245 166 F HN -0.153 nan 8.300 nan 0.000 0.477 167 Y N -1.349 119.166 120.300 0.359 0.000 2.562 167 Y HA 0.541 5.241 4.550 0.250 0.000 0.343 167 Y C -0.680 175.139 175.900 -0.136 0.000 1.025 167 Y CA -1.884 56.309 58.100 0.154 0.000 1.082 167 Y CB 0.708 39.205 38.460 0.061 0.000 1.264 167 Y HN 0.511 nan 8.280 nan 0.000 0.478 168 D N 1.954 122.102 120.400 -0.420 0.000 2.349 168 D HA -0.015 4.774 4.640 0.249 0.000 0.266 168 D C -0.368 175.712 176.300 -0.367 0.000 1.293 168 D CA 0.550 54.044 54.000 -0.842 0.000 0.926 168 D CB -0.042 40.455 40.800 -0.506 0.000 1.090 168 D HN 0.712 nan 8.370 nan 0.000 0.502 169 N N 1.876 120.286 118.700 -0.485 0.000 2.380 169 N HA 0.061 4.950 4.740 0.249 0.000 0.255 169 N C 0.545 175.984 175.510 -0.117 0.000 1.158 169 N CA -0.212 52.705 53.050 -0.222 0.000 0.878 169 N CB 0.253 38.528 38.487 -0.353 0.000 1.138 169 N HN 0.087 nan 8.380 nan 0.000 0.509 170 S N -0.292 115.340 115.700 -0.114 0.000 2.447 170 S HA -0.073 4.546 4.470 0.249 0.000 0.233 170 S C 1.035 175.652 174.600 0.028 0.000 1.006 170 S CA 0.558 58.740 58.200 -0.029 0.000 0.957 170 S CB 0.009 63.206 63.200 -0.005 0.000 0.773 170 S HN 0.408 nan 8.310 nan 0.000 0.507 171 D N 1.745 122.165 120.400 0.033 0.000 2.228 171 D HA -0.084 4.705 4.640 0.249 0.000 0.203 171 D C 1.375 177.714 176.300 0.064 0.000 0.988 171 D CA 1.014 55.047 54.000 0.054 0.000 0.864 171 D CB -0.025 40.810 40.800 0.059 0.000 0.928 171 D HN 0.252 nan 8.370 nan 0.000 0.469 172 K N 0.217 120.654 120.400 0.061 0.000 2.410 172 K HA 0.117 4.586 4.320 0.249 0.000 0.200 172 K C 1.660 178.321 176.600 0.102 0.000 1.023 172 K CA -0.262 56.074 56.287 0.081 0.000 1.149 172 K CB 0.239 32.792 32.500 0.090 0.000 0.859 172 K HN 0.143 nan 8.250 nan 0.000 0.514 173 L N 0.910 122.188 121.223 0.092 0.000 2.012 173 L HA -0.190 4.299 4.340 0.249 0.000 0.210 173 L C 1.864 178.848 176.870 0.190 0.000 1.073 173 L CA 1.632 56.559 54.840 0.145 0.000 0.748 173 L CB -0.576 41.576 42.059 0.156 0.000 0.891 173 L HN -0.095 nan 8.230 nan 0.000 0.431 174 V N 0.414 120.412 119.914 0.141 0.000 2.282 174 V HA -0.368 3.901 4.120 0.249 0.000 0.249 174 V C 2.171 178.327 176.094 0.105 0.000 1.057 174 V CA 2.316 64.686 62.300 0.115 0.000 1.032 174 V CB -1.072 30.802 31.823 0.085 0.000 0.645 174 V HN 0.554 nan 8.190 nan 0.000 0.447 175 D N -0.712 119.753 120.400 0.108 0.000 2.218 175 D HA -0.202 4.587 4.640 0.249 0.000 0.204 175 D C 1.795 178.163 176.300 0.113 0.000 0.976 175 D CA 1.146 55.203 54.000 0.095 0.000 0.853 175 D CB -0.264 40.594 40.800 0.096 0.000 0.939 175 D HN 0.517 nan 8.370 nan 0.000 0.481 176 F N 0.593 120.540 119.950 -0.005 0.000 2.335 176 F HA 0.114 4.790 4.527 0.248 0.000 0.296 176 F C 0.444 176.228 175.800 -0.027 0.000 1.091 176 F CA 0.132 58.110 58.000 -0.037 0.000 1.399 176 F CB 0.195 39.156 39.000 -0.066 0.000 1.067 176 F HN -0.201 nan 8.300 nan 0.000 0.520 177 L N 2.276 123.553 121.223 0.089 0.000 2.452 177 L HA 0.215 4.704 4.340 0.249 0.000 0.267 177 L C -1.879 174.932 176.870 -0.098 0.000 1.188 177 L CA -2.425 52.406 54.840 -0.014 0.000 0.821 177 L CB -0.674 41.404 42.059 0.032 0.000 1.102 177 L HN -0.074 nan 8.230 nan 0.000 0.470 178 P HA 0.011 nan 4.420 nan 0.000 0.265 178 P C 0.568 177.821 177.300 -0.080 0.000 1.193 178 P CA -0.003 63.028 63.100 -0.115 0.000 0.765 178 P CB 0.295 31.926 31.700 -0.115 0.000 0.823 179 S N 1.463 117.123 115.700 -0.066 0.000 2.440 179 S HA -0.176 4.443 4.470 0.249 0.000 0.238 179 S C 1.706 176.284 174.600 -0.037 0.000 1.010 179 S CA 1.434 59.609 58.200 -0.042 0.000 0.972 179 S CB -1.133 62.045 63.200 -0.036 0.000 0.774 179 S HN 0.580 nan 8.310 nan 0.000 0.501 180 S N 0.812 116.483 115.700 -0.048 0.000 2.527 180 S HA 0.280 4.899 4.470 0.249 0.000 0.222 180 S C 0.720 175.294 174.600 -0.044 0.000 0.985 180 S CA -0.548 57.627 58.200 -0.042 0.000 0.921 180 S CB -0.755 62.419 63.200 -0.045 0.000 0.772 180 S HN 0.555 nan 8.310 nan 0.000 0.529 181 I N 1.848 122.385 120.570 -0.056 0.000 2.754 181 I HA 0.127 4.446 4.170 0.249 0.000 0.285 181 I C 0.448 176.551 176.117 -0.024 0.000 1.166 181 I CA 0.253 61.519 61.300 -0.058 0.000 1.417 181 I CB 0.522 38.470 38.000 -0.087 0.000 1.382 181 I HN 0.355 nan 8.210 nan 0.000 0.588 182 Q N 5.684 125.476 119.800 -0.013 0.000 2.325 182 Q HA 0.562 5.051 4.340 0.249 0.000 0.270 182 Q C -1.448 174.569 176.000 0.028 0.000 1.020 182 Q CA -0.645 55.163 55.803 0.008 0.000 0.785 182 Q CB 2.008 30.749 28.738 0.005 0.000 1.259 182 Q HN 0.526 nan 8.270 nan 0.000 0.452 183 L N 2.823 124.074 121.223 0.045 0.000 2.331 183 L HA 0.336 4.825 4.340 0.249 0.000 0.275 183 L C 1.336 178.240 176.870 0.058 0.000 1.022 183 L CA -0.298 54.587 54.840 0.076 0.000 0.812 183 L CB 1.619 43.740 42.059 0.105 0.000 1.257 183 L HN 0.802 nan 8.230 nan 0.000 0.435 184 E N 1.308 121.544 120.200 0.061 0.000 2.170 184 E HA 0.041 4.540 4.350 0.249 0.000 0.191 184 E C 0.822 177.417 176.600 -0.009 0.000 0.981 184 E CA 0.319 56.730 56.400 0.020 0.000 0.830 184 E CB 0.202 29.907 29.700 0.009 0.000 0.775 184 E HN 0.704 nan 8.360 nan 0.000 0.470 185 G N 1.000 109.791 108.800 -0.016 0.000 2.599 185 G HA2 0.295 4.405 3.960 0.249 0.000 0.264 185 G HA3 0.295 4.405 3.960 0.249 0.000 0.264 185 G C -0.728 174.158 174.900 -0.024 0.000 1.200 185 G CA -0.584 44.480 45.100 -0.061 0.000 0.896 185 G HN 0.176 nan 8.290 nan 0.000 0.536 186 R N -0.519 119.960 120.500 -0.035 0.000 2.732 186 R HA 0.542 5.031 4.340 0.249 0.000 0.278 186 R C -0.321 175.977 176.300 -0.002 0.000 0.976 186 R CA -0.864 55.232 56.100 -0.006 0.000 0.963 186 R CB 1.235 31.532 30.300 -0.004 0.000 1.150 186 R HN 0.425 nan 8.270 nan 0.000 0.478 187 L N 1.714 122.955 121.223 0.029 0.000 2.456 187 L HA 0.344 4.833 4.340 0.249 0.000 0.272 187 L C -1.082 175.826 176.870 0.064 0.000 1.189 187 L CA 1.355 56.228 54.840 0.054 0.000 0.846 187 L CB 0.987 43.083 42.059 0.062 0.000 1.111 187 L HN 0.768 nan 8.230 nan 0.000 0.475 188 T N 3.169 117.791 114.554 0.113 0.000 3.578 188 T HA 0.279 4.778 4.350 0.249 0.000 0.343 188 T C -1.036 173.788 174.700 0.207 0.000 1.126 188 T CA -0.622 61.569 62.100 0.150 0.000 1.092 188 T CB 1.137 70.089 68.868 0.140 0.000 1.160 188 T HN 0.529 nan 8.240 nan 0.000 0.469 189 S N 3.133 118.902 115.700 0.115 0.000 2.530 189 S HA 0.600 5.219 4.470 0.249 0.000 0.322 189 S C -0.520 174.098 174.600 0.029 0.000 1.085 189 S CA -0.841 57.388 58.200 0.049 0.000 1.096 189 S CB 1.238 64.457 63.200 0.031 0.000 0.988 189 S HN 0.787 nan 8.310 nan 0.000 0.466 190 Q N 2.048 121.826 119.800 -0.036 0.000 2.372 190 Q HA 0.498 4.987 4.340 0.249 0.000 0.273 190 Q C -1.183 174.811 176.000 -0.011 0.000 1.078 190 Q CA -0.796 55.004 55.803 -0.005 0.000 0.806 190 Q CB 1.531 30.292 28.738 0.040 0.000 1.332 190 Q HN 0.518 nan 8.270 nan 0.000 0.435 191 E N 2.478 122.700 120.200 0.037 0.000 2.313 191 E HA 0.250 4.749 4.350 0.249 0.000 0.276 191 E C -1.787 174.900 176.600 0.146 0.000 1.031 191 E CA -0.387 56.046 56.400 0.055 0.000 0.857 191 E CB 0.740 30.453 29.700 0.022 0.000 1.040 191 E HN 0.660 nan 8.360 nan 0.000 0.408 192 W N 4.770 126.028 121.300 -0.070 0.000 2.934 192 W HA 0.234 5.044 4.660 0.250 0.000 0.333 192 W C -0.743 175.750 176.519 -0.043 0.000 1.035 192 W CA -0.447 56.863 57.345 -0.058 0.000 1.256 192 W CB 0.437 29.850 29.460 -0.078 0.000 1.306 192 W HN 0.697 nan 8.180 nan 0.000 0.430 193 N N 4.453 122.763 118.700 -0.649 0.000 2.699 193 N HA -0.214 4.676 4.740 0.249 0.000 0.256 193 N C 0.977 176.358 175.510 -0.214 0.000 0.993 193 N CA 1.281 54.010 53.050 -0.534 0.000 0.759 193 N CB -0.871 37.103 38.487 -0.856 0.000 0.906 193 N HN 1.128 nan 8.380 nan 0.000 0.541 194 G N -0.670 108.054 108.800 -0.128 0.000 2.179 194 G HA2 -0.335 3.774 3.960 0.249 0.000 0.260 194 G HA3 -0.335 3.774 3.960 0.249 0.000 0.260 194 G C -0.203 174.689 174.900 -0.014 0.000 0.977 194 G CA 0.700 45.762 45.100 -0.063 0.000 0.641 194 G HN 0.753 nan 8.290 nan 0.000 0.533 195 E N 0.117 120.331 120.200 0.023 0.000 2.227 195 E HA 0.688 5.187 4.350 0.249 0.000 0.268 195 E C -0.179 176.451 176.600 0.050 0.000 0.907 195 E CA -1.322 55.109 56.400 0.051 0.000 0.786 195 E CB 2.273 32.021 29.700 0.080 0.000 1.191 195 E HN 0.184 nan 8.360 nan 0.000 0.411 196 L N 3.038 124.279 121.223 0.030 0.000 2.313 196 L HA 0.269 4.758 4.340 0.249 0.000 0.282 196 L C -1.179 175.673 176.870 -0.030 0.000 1.092 196 L CA -0.357 54.486 54.840 0.003 0.000 0.831 196 L CB 0.951 43.014 42.059 0.007 0.000 1.159 196 L HN 0.471 nan 8.230 nan 0.000 0.442 197 V N 6.489 126.333 119.914 -0.118 0.000 2.350 197 V HA 0.423 4.692 4.120 0.249 0.000 0.285 197 V C -0.052 175.825 176.094 -0.362 0.000 1.014 197 V CA -0.673 61.454 62.300 -0.289 0.000 0.831 197 V CB 1.546 33.056 31.823 -0.522 0.000 1.000 197 V HN 0.736 nan 8.190 nan 0.000 0.433 198 K N 3.424 123.713 120.400 -0.184 0.000 2.397 198 K HA 0.816 5.285 4.320 0.249 0.000 0.253 198 K C -0.026 176.644 176.600 0.116 0.000 0.932 198 K CA 0.094 56.366 56.287 -0.024 0.000 0.795 198 K CB 2.162 34.659 32.500 -0.004 0.000 1.159 198 K HN 0.904 nan 8.250 nan 0.000 0.424 199 G N 2.225 111.206 108.800 0.301 0.000 2.404 199 G HA2 0.158 4.267 3.960 0.249 0.000 0.253 199 G HA3 0.158 4.267 3.960 0.249 0.000 0.253 199 G C -2.131 172.891 174.900 0.204 0.000 1.253 199 G CA -0.960 44.304 45.100 0.273 0.000 0.917 199 G HN 0.403 nan 8.290 nan 0.000 0.480 200 L N 2.976 124.250 121.223 0.085 0.000 2.276 200 L HA 0.480 4.969 4.340 0.249 0.000 0.286 200 L C -1.962 174.659 176.870 -0.416 0.000 1.024 200 L CA -1.532 53.268 54.840 -0.066 0.000 0.826 200 L CB 1.837 43.971 42.059 0.125 0.000 1.211 200 L HN 0.297 nan 8.230 nan 0.000 0.422 201 P HA 0.202 nan 4.420 nan 0.000 0.276 201 P C -0.877 176.004 177.300 -0.698 0.000 1.235 201 P CA -0.136 62.338 63.100 -1.044 0.000 0.772 201 P CB 1.552 32.692 31.700 -0.933 0.000 0.871 202 V N 3.853 123.208 119.914 -0.932 0.000 2.960 202 V HA 0.419 4.688 4.120 0.249 0.000 0.315 202 V C 0.194 175.673 176.094 -1.026 0.000 1.087 202 V CA -0.800 60.949 62.300 -0.919 0.000 0.982 202 V CB 1.942 33.086 31.823 -1.133 0.000 1.039 202 V HN 0.463 nan 8.190 nan 0.000 0.437 203 Q N 1.672 121.110 119.800 -0.604 0.000 2.337 203 Q HA 0.721 5.211 4.340 0.249 0.000 0.266 203 Q C -1.007 174.884 176.000 -0.182 0.000 1.023 203 Q CA -0.508 55.069 55.803 -0.377 0.000 0.829 203 Q CB 2.926 31.539 28.738 -0.209 0.000 1.306 203 Q HN 0.809 nan 8.270 nan 0.000 0.449 204 E N 2.353 122.568 120.200 0.024 0.000 2.347 204 E HA 0.213 4.712 4.350 0.249 0.000 0.285 204 E C -1.010 175.714 176.600 0.206 0.000 0.925 204 E CA -0.297 56.197 56.400 0.157 0.000 0.779 204 E CB 1.217 31.096 29.700 0.297 0.000 1.233 204 E HN 0.595 nan 8.360 nan 0.000 0.414 205 K N 0.972 121.450 120.400 0.130 0.000 1.779 205 K HA -0.278 4.191 4.320 0.249 0.000 0.128 205 K C 0.887 177.505 176.600 0.030 0.000 1.288 205 K CA 1.862 58.211 56.287 0.103 0.000 0.398 205 K CB -1.295 31.306 32.500 0.168 0.000 0.609 205 K HN 0.655 nan 8.250 nan 0.000 0.874 206 G N -0.259 108.499 108.800 -0.069 0.000 3.233 206 G HA2 0.254 4.363 3.960 0.249 0.000 0.227 206 G HA3 0.254 4.363 3.960 0.249 0.000 0.227 206 G C -0.694 173.928 174.900 -0.463 0.000 1.175 206 G CA 0.240 45.154 45.100 -0.310 0.000 0.781 206 G HN 0.259 nan 8.290 nan 0.000 0.542 207 Y N -1.059 119.241 120.300 0.001 0.000 2.485 207 Y HA 0.542 5.242 4.550 0.250 0.000 0.345 207 Y C 0.128 175.994 175.900 -0.056 0.000 0.998 207 Y CA -1.129 56.955 58.100 -0.027 0.000 1.059 207 Y CB 1.920 40.364 38.460 -0.028 0.000 1.234 207 Y HN -0.025 nan 8.280 nan 0.000 0.461 208 Q N 2.846 122.670 119.800 0.040 0.000 2.245 208 Q HA 0.663 5.153 4.340 0.249 0.000 0.256 208 Q C -1.747 174.203 176.000 -0.083 0.000 0.942 208 Q CA -0.718 55.005 55.803 -0.134 0.000 0.896 208 Q CB 1.123 29.779 28.738 -0.137 0.000 1.272 208 Q HN 0.569 nan 8.270 nan 0.000 0.442 209 F N 0.442 120.218 119.950 -0.289 0.000 2.613 209 F HA 0.593 5.271 4.527 0.251 0.000 0.310 209 F C -1.875 173.645 175.800 -0.466 0.000 1.085 209 F CA -1.174 56.605 58.000 -0.367 0.000 0.945 209 F CB 1.010 39.703 39.000 -0.512 0.000 1.298 209 F HN 0.333 nan 8.300 nan 0.000 0.455 210 Y N 1.736 121.818 120.300 -0.364 0.000 2.350 210 Y HA 0.558 5.257 4.550 0.248 0.000 0.338 210 Y C -0.944 174.727 175.900 -0.382 0.000 0.961 210 Y CA -1.524 56.349 58.100 -0.378 0.000 1.100 210 Y CB 1.451 39.793 38.460 -0.197 0.000 1.179 210 Y HN 0.467 nan 8.280 nan 0.000 0.454 211 F N 2.067 121.995 119.950 -0.037 0.000 2.506 211 F HA 0.368 5.044 4.527 0.248 0.000 0.371 211 F C 0.857 176.691 175.800 0.056 0.000 1.078 211 F CA -0.559 57.377 58.000 -0.107 0.000 1.195 211 F CB 0.220 38.983 39.000 -0.394 0.000 1.099 211 F HN 0.351 nan 8.300 nan 0.000 0.548 212 T N 1.906 116.623 114.554 0.272 0.000 2.916 212 T HA 0.769 5.268 4.350 0.249 0.000 0.292 212 T C -1.334 173.497 174.700 0.218 0.000 1.055 212 T CA -0.939 61.290 62.100 0.214 0.000 1.009 212 T CB 1.922 70.921 68.868 0.218 0.000 1.118 212 T HN 0.490 nan 8.240 nan 0.000 0.497 213 L N 1.671 122.950 121.223 0.094 0.000 2.381 213 L HA 0.674 5.163 4.340 0.249 0.000 0.274 213 L C -1.955 174.858 176.870 -0.094 0.000 0.988 213 L CA -0.858 53.990 54.840 0.013 0.000 0.824 213 L CB 1.386 43.350 42.059 -0.157 0.000 1.263 213 L HN 0.826 nan 8.230 nan 0.000 0.410 214 Y N 2.866 123.131 120.300 -0.058 0.000 2.360 214 Y HA 0.700 5.399 4.550 0.249 0.000 0.337 214 Y C 0.274 176.189 175.900 0.026 0.000 1.039 214 Y CA -0.323 57.743 58.100 -0.056 0.000 1.109 214 Y CB 2.335 40.775 38.460 -0.033 0.000 1.201 214 Y HN 0.579 nan 8.280 nan 0.000 0.458 215 T N 3.771 118.311 114.554 -0.022 0.000 2.907 215 T HA 0.287 4.786 4.350 0.249 0.000 0.292 215 T C -0.670 174.114 174.700 0.140 0.000 1.043 215 T CA -1.231 60.897 62.100 0.047 0.000 1.003 215 T CB 1.160 69.969 68.868 -0.099 0.000 1.084 215 T HN 0.311 nan 8.240 nan 0.000 0.483 216 K N 2.413 122.865 120.400 0.086 0.000 2.448 216 K HA 0.117 4.586 4.320 0.249 0.000 0.278 216 K C 0.382 177.058 176.600 0.127 0.000 1.009 216 K CA 0.141 56.331 56.287 -0.162 0.000 0.995 216 K CB 0.611 32.969 32.500 -0.237 0.000 0.917 216 K HN 0.460 nan 8.250 nan 0.000 0.481 217 K N 1.606 122.065 120.400 0.097 0.000 2.336 217 K HA -0.000 4.469 4.320 0.249 0.000 0.262 217 K C 0.332 176.958 176.600 0.044 0.000 0.992 217 K CA -0.534 55.844 56.287 0.152 0.000 0.927 217 K CB 0.273 32.809 32.500 0.061 0.000 0.956 217 K HN 0.262 nan 8.250 nan 0.000 0.495 218 L N 2.114 123.343 121.223 0.009 0.000 2.485 218 L HA -0.036 4.453 4.340 0.249 0.000 0.275 218 L C -0.231 176.633 176.870 -0.010 0.000 1.207 218 L CA 1.092 55.935 54.840 0.006 0.000 0.855 218 L CB 0.267 42.324 42.059 -0.003 0.000 1.114 218 L HN 0.527 nan 8.230 nan 0.000 0.485 219 E N 2.591 122.799 120.200 0.015 0.000 2.212 219 E HA 0.301 4.800 4.350 0.249 0.000 0.268 219 E C -0.944 175.711 176.600 0.092 0.000 0.902 219 E CA -1.006 55.405 56.400 0.018 0.000 0.779 219 E CB 1.028 30.747 29.700 0.032 0.000 1.172 219 E HN 0.501 nan 8.360 nan 0.000 0.409 220 H N 0.993 120.019 119.070 -0.073 0.000 2.836 220 H HA -0.025 4.681 4.556 0.249 0.000 0.368 220 H C -0.363 174.812 175.328 -0.256 0.000 1.164 220 H CA 0.443 56.361 56.048 -0.215 0.000 1.425 220 H CB 0.294 29.826 29.762 -0.384 0.000 1.414 220 H HN 0.459 nan 8.280 nan 0.000 0.614 221 H N 2.531 121.469 119.070 -0.219 0.000 2.872 221 H HA 0.084 4.789 4.556 0.249 0.000 0.273 221 H C 0.172 175.392 175.328 -0.180 0.000 1.205 221 H CA -0.227 55.734 56.048 -0.144 0.000 1.342 221 H CB 0.058 29.773 29.762 -0.077 0.000 1.469 221 H HN 0.716 nan 8.280 nan 0.000 0.487 222 H N 2.346 121.537 119.070 0.201 0.000 2.388 222 H HA 0.039 4.744 4.556 0.248 0.000 0.304 222 H C 0.026 175.438 175.328 0.140 0.000 1.049 222 H CA 0.458 56.572 56.048 0.110 0.000 1.371 222 H CB 0.640 30.483 29.762 0.135 0.000 1.436 222 H HN 0.552 nan 8.280 nan 0.000 0.544 223 H N -0.544 118.680 119.070 0.257 0.000 2.947 223 H HA 0.218 4.923 4.556 0.248 0.000 0.354 223 H C -1.596 173.934 175.328 0.336 0.000 1.085 223 H CA -0.821 55.354 56.048 0.212 0.000 1.253 223 H CB 0.909 30.759 29.762 0.146 0.000 1.757 223 H HN 0.212 nan 8.280 nan 0.000 0.523 224 H N 3.487 122.441 119.070 -0.194 0.000 2.476 224 H HA 0.145 4.850 4.556 0.249 0.000 0.328 224 H C -0.688 174.286 175.328 -0.591 0.000 1.073 224 H CA -0.724 55.141 56.048 -0.305 0.000 1.229 224 H CB 0.646 30.324 29.762 -0.140 0.000 1.432 224 H HN 0.828 nan 8.280 nan 0.000 0.477 225 H N 4.811 123.456 119.070 -0.708 0.000 3.145 225 H HA 0.033 4.739 4.556 0.249 0.000 0.288 225 H C -0.536 174.502 175.328 -0.483 0.000 0.969 225 H CA 0.648 56.445 56.048 -0.418 0.000 1.444 225 H CB -0.114 29.462 29.762 -0.310 0.000 1.500 225 H HN 0.498 nan 8.280 nan 0.000 0.552 226 H N 3.961 122.617 119.070 -0.690 0.000 2.529 226 H HA 0.226 4.931 4.556 0.249 0.000 0.348 226 H C 0.032 174.950 175.328 -0.684 0.000 1.152 226 H CA -0.602 55.129 56.048 -0.527 0.000 1.202 226 H CB 0.983 30.638 29.762 -0.178 0.000 1.562 226 H HN 0.814 nan 8.280 nan 0.000 0.515 227 H N 0.000 119.052 119.070 -0.030 0.000 2.539 227 H HA 0.000 4.705 4.556 0.248 0.000 0.296 227 H CA 0.000 56.053 56.048 0.008 0.000 1.023 227 H CB 0.000 29.805 29.762 0.072 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496