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 1oo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 1.116 121.513 120.400 -0.006 0.000 2.297 2 D HA 0.110 4.749 4.640 -0.002 0.000 0.233 2 D C 1.650 177.943 176.300 -0.010 0.000 1.056 2 D CA 1.727 55.722 54.000 -0.009 0.000 0.938 2 D CB 0.132 40.925 40.800 -0.011 0.000 1.048 2 D HN 0.318 nan 8.370 nan 0.000 0.442 3 I N 0.495 121.058 120.570 -0.011 0.000 2.614 3 I HA -0.081 4.088 4.170 -0.002 0.000 0.258 3 I C 1.938 178.050 176.117 -0.009 0.000 1.189 3 I CA 0.515 61.807 61.300 -0.013 0.000 1.462 3 I CB -0.786 37.206 38.000 -0.014 0.000 1.092 3 I HN 0.123 nan 8.210 nan 0.000 0.442 4 I N 1.553 122.120 120.570 -0.005 0.000 2.179 4 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 4 I C 2.807 178.922 176.117 -0.002 0.000 1.088 4 I CA 1.906 63.205 61.300 -0.002 0.000 1.357 4 I CB -1.546 36.454 38.000 -0.001 0.000 1.051 4 I HN 0.496 nan 8.210 nan 0.000 0.409 5 S N 0.901 116.599 115.700 -0.003 0.000 2.368 5 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 5 S C 2.132 176.731 174.600 -0.002 0.000 1.030 5 S CA 1.403 59.601 58.200 -0.002 0.000 0.999 5 S CB -1.137 62.061 63.200 -0.003 0.000 0.844 5 S HN 0.222 nan 8.310 nan 0.000 0.459 6 V N 2.968 122.878 119.914 -0.006 0.000 2.287 6 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 6 V C 3.216 179.306 176.094 -0.007 0.000 1.053 6 V CA 1.827 64.122 62.300 -0.009 0.000 1.027 6 V CB -1.672 30.139 31.823 -0.019 0.000 0.646 6 V HN 0.692 nan 8.190 nan 0.000 0.447 7 A N -0.336 122.480 122.820 -0.007 0.000 1.933 7 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 7 A C 2.152 179.738 177.584 0.003 0.000 1.175 7 A CA 1.815 53.850 52.037 -0.004 0.000 0.628 7 A CB -0.502 18.497 19.000 -0.002 0.000 0.814 7 A HN 0.544 nan 8.150 nan 0.000 0.444 8 L N -1.367 119.858 121.223 0.004 0.000 2.446 8 L HA 0.015 4.354 4.340 -0.002 0.000 0.219 8 L C 2.188 179.061 176.870 0.006 0.000 1.116 8 L CA 0.641 55.484 54.840 0.005 0.000 0.844 8 L CB -0.093 41.968 42.059 0.003 0.000 0.970 8 L HN 0.228 nan 8.230 nan 0.000 0.457 9 K N 0.784 121.189 120.400 0.009 0.000 2.308 9 K HA 0.069 4.388 4.320 -0.002 0.000 0.197 9 K C 0.734 177.361 176.600 0.044 0.000 1.049 9 K CA -0.104 56.190 56.287 0.011 0.000 0.991 9 K CB 0.231 32.736 32.500 0.009 0.000 0.836 9 K HN 0.331 nan 8.250 nan 0.000 0.500 10 R N 2.194 122.722 120.500 0.045 0.000 2.734 10 R HA 0.017 4.356 4.340 -0.002 0.000 0.266 10 R C 0.093 176.460 176.300 0.111 0.000 1.044 10 R CA 0.253 56.391 56.100 0.063 0.000 1.128 10 R CB 0.104 30.404 30.300 -0.001 0.000 1.010 10 R HN 0.112 nan 8.270 nan 0.000 0.461 11 H N -1.286 117.739 119.070 -0.074 0.000 3.017 11 H HA 0.248 4.803 4.556 -0.002 0.000 0.346 11 H C -1.495 173.775 175.328 -0.095 0.000 1.286 11 H CA -1.097 54.898 56.048 -0.089 0.000 1.120 11 H CB 1.251 30.936 29.762 -0.129 0.000 1.860 11 H HN 0.558 nan 8.280 nan 0.000 0.542 12 S N 2.115 117.691 115.700 -0.207 0.000 2.701 12 S HA 0.082 4.551 4.470 -0.002 0.000 0.317 12 S C 0.520 174.909 174.600 -0.352 0.000 1.149 12 S CA 0.110 58.168 58.200 -0.237 0.000 1.052 12 S CB -0.748 62.407 63.200 -0.074 0.000 1.257 12 S HN 0.688 nan 8.310 nan 0.000 0.532 13 T N 2.245 116.417 114.554 -0.637 0.000 2.902 13 T HA 0.127 4.476 4.350 -0.002 0.000 0.301 13 T C 0.925 175.332 174.700 -0.488 0.000 1.012 13 T CA -0.221 61.530 62.100 -0.582 0.000 1.151 13 T CB 0.436 68.888 68.868 -0.692 0.000 0.946 13 T HN 0.329 nan 8.240 nan 0.000 0.542 14 K N 2.222 122.356 120.400 -0.443 0.000 2.354 14 K HA 0.398 4.717 4.320 -0.002 0.000 0.194 14 K C 0.543 176.983 176.600 -0.267 0.000 1.038 14 K CA 0.224 56.301 56.287 -0.350 0.000 1.052 14 K CB 0.617 32.808 32.500 -0.515 0.000 0.861 14 K HN 0.776 nan 8.250 nan 0.000 0.535 15 A N 1.037 123.643 122.820 -0.357 0.000 2.408 15 A HA 0.676 4.995 4.320 -0.002 0.000 0.295 15 A C -1.318 176.100 177.584 -0.277 0.000 1.040 15 A CA -0.659 51.266 52.037 -0.188 0.000 0.707 15 A CB 0.714 19.698 19.000 -0.028 0.000 1.235 15 A HN 0.011 nan 8.150 nan 0.000 0.418 16 F N 0.909 120.897 119.950 0.065 0.000 2.470 16 F HA 0.430 4.956 4.527 -0.002 0.000 0.329 16 F C 0.512 176.348 175.800 0.061 0.000 1.072 16 F CA -0.389 57.651 58.000 0.067 0.000 0.989 16 F CB 1.620 40.646 39.000 0.043 0.000 1.193 16 F HN 0.547 nan 8.300 nan 0.000 0.481 17 D N 1.716 122.290 120.400 0.289 0.000 2.428 17 D HA 0.306 4.945 4.640 -0.002 0.000 0.221 17 D C 0.877 177.265 176.300 0.147 0.000 1.123 17 D CA 0.071 54.167 54.000 0.161 0.000 0.869 17 D CB 1.480 42.344 40.800 0.107 0.000 1.032 17 D HN 0.653 nan 8.370 nan 0.000 0.506 18 A N 3.131 126.019 122.820 0.114 0.000 1.958 18 A HA -0.251 4.068 4.320 -0.002 0.000 0.221 18 A C 2.170 179.784 177.584 0.050 0.000 1.178 18 A CA 2.326 54.406 52.037 0.072 0.000 0.642 18 A CB -0.478 18.555 19.000 0.055 0.000 0.816 18 A HN 0.619 nan 8.150 nan 0.000 0.453 19 S N -0.984 114.743 115.700 0.045 0.000 2.423 19 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 19 S C 0.811 175.430 174.600 0.031 0.000 1.014 19 S CA 0.894 59.111 58.200 0.028 0.000 0.965 19 S CB -0.231 62.978 63.200 0.016 0.000 0.785 19 S HN 0.302 nan 8.310 nan 0.000 0.495 20 K N 2.823 123.254 120.400 0.051 0.000 2.278 20 K HA 0.332 4.651 4.320 -0.002 0.000 0.289 20 K C -0.111 176.568 176.600 0.131 0.000 1.080 20 K CA 0.138 56.463 56.287 0.064 0.000 0.934 20 K CB 0.406 32.947 32.500 0.067 0.000 1.093 20 K HN 0.200 nan 8.250 nan 0.000 0.459 21 K N 1.780 122.239 120.400 0.098 0.000 2.210 21 K HA 0.434 4.753 4.320 -0.002 0.000 0.236 21 K C 0.270 176.953 176.600 0.139 0.000 1.016 21 K CA -0.812 55.545 56.287 0.117 0.000 0.913 21 K CB 0.872 33.419 32.500 0.079 0.000 1.141 21 K HN 0.332 nan 8.250 nan 0.000 0.462 22 L N 0.999 122.299 121.223 0.128 0.000 2.350 22 L HA 0.182 4.521 4.340 -0.002 0.000 0.275 22 L C 1.021 177.913 176.870 0.038 0.000 1.099 22 L CA -0.302 54.560 54.840 0.037 0.000 0.808 22 L CB 1.251 43.206 42.059 -0.172 0.000 1.149 22 L HN 0.590 nan 8.230 nan 0.000 0.442 23 T N 2.676 117.238 114.554 0.013 0.000 2.898 23 T HA 0.133 4.482 4.350 -0.002 0.000 0.301 23 T C -1.460 173.234 174.700 -0.009 0.000 1.049 23 T CA -1.323 60.781 62.100 0.006 0.000 1.095 23 T CB 1.227 70.094 68.868 -0.002 0.000 0.976 23 T HN 0.384 nan 8.240 nan 0.000 0.539 24 P HA -0.129 nan 4.420 nan 0.000 0.218 24 P C 1.430 178.717 177.300 -0.023 0.000 1.154 24 P CA 0.987 64.085 63.100 -0.003 0.000 0.872 24 P CB 0.198 31.898 31.700 -0.001 0.000 0.790 25 E N -0.626 119.556 120.200 -0.029 0.000 2.107 25 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 25 E C 2.102 178.664 176.600 -0.063 0.000 0.982 25 E CA 1.030 57.406 56.400 -0.040 0.000 0.809 25 E CB -0.396 29.283 29.700 -0.036 0.000 0.756 25 E HN 0.368 nan 8.360 nan 0.000 0.459 26 Q N -0.116 119.640 119.800 -0.073 0.000 2.181 26 Q HA -0.120 4.219 4.340 -0.002 0.000 0.205 26 Q C 2.006 177.906 176.000 -0.167 0.000 0.980 26 Q CA 1.429 57.164 55.803 -0.112 0.000 0.862 26 Q CB -0.080 28.595 28.738 -0.105 0.000 0.905 26 Q HN 0.214 nan 8.270 nan 0.000 0.429 27 A N 0.673 123.393 122.820 -0.166 0.000 1.930 27 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 27 A C 1.870 179.380 177.584 -0.123 0.000 1.175 27 A CA 1.204 53.117 52.037 -0.208 0.000 0.627 27 A CB -0.207 18.739 19.000 -0.089 0.000 0.815 27 A HN 0.183 nan 8.150 nan 0.000 0.443 28 E N 0.039 120.191 120.200 -0.080 0.000 2.107 28 E HA -0.143 4.207 4.350 -0.002 0.000 0.191 28 E C 2.211 178.770 176.600 -0.068 0.000 0.982 28 E CA 1.025 57.391 56.400 -0.057 0.000 0.809 28 E CB -0.377 29.300 29.700 -0.038 0.000 0.756 28 E HN 0.768 nan 8.360 nan 0.000 0.459 29 Q N 0.357 120.106 119.800 -0.086 0.000 2.084 29 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 29 Q C 2.482 178.419 176.000 -0.106 0.000 0.978 29 Q CA 1.627 57.374 55.803 -0.094 0.000 0.844 29 Q CB -0.436 28.237 28.738 -0.108 0.000 0.898 29 Q HN 0.435 nan 8.270 nan 0.000 0.426 30 I N -1.628 118.864 120.570 -0.129 0.000 2.493 30 I HA -0.189 3.980 4.170 -0.002 0.000 0.254 30 I C 1.924 178.025 176.117 -0.025 0.000 1.160 30 I CA 1.294 62.540 61.300 -0.091 0.000 1.445 30 I CB -0.165 37.782 38.000 -0.088 0.000 1.086 30 I HN -0.036 nan 8.210 nan 0.000 0.433 31 K N 0.997 121.345 120.400 -0.088 0.000 2.062 31 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 31 K C 2.160 178.700 176.600 -0.101 0.000 1.051 31 K CA 1.917 58.124 56.287 -0.133 0.000 0.941 31 K CB -0.277 32.165 32.500 -0.097 0.000 0.719 31 K HN 0.369 nan 8.250 nan 0.000 0.440 32 T N 2.201 116.739 114.554 -0.027 0.000 2.746 32 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 32 T C 1.699 176.451 174.700 0.086 0.000 1.039 32 T CA 0.845 62.989 62.100 0.073 0.000 1.142 32 T CB -0.157 68.732 68.868 0.034 0.000 0.866 32 T HN -0.002 nan 8.240 nan 0.000 0.444 33 L N 0.949 122.176 121.223 0.005 0.000 2.042 33 L HA -0.008 4.331 4.340 -0.002 0.000 0.210 33 L C 2.266 179.124 176.870 -0.022 0.000 1.076 33 L CA 1.523 56.374 54.840 0.019 0.000 0.749 33 L CB -1.144 40.910 42.059 -0.008 0.000 0.893 33 L HN 0.318 nan 8.230 nan 0.000 0.432 34 L N -1.410 119.688 121.223 -0.207 0.000 2.093 34 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 34 L C 2.541 179.079 176.870 -0.553 0.000 1.085 34 L CA 1.312 55.718 54.840 -0.724 0.000 0.755 34 L CB -0.456 40.734 42.059 -1.449 0.000 0.904 34 L HN 0.427 nan 8.230 nan 0.000 0.435 35 Q N -0.075 119.588 119.800 -0.229 0.000 2.020 35 Q HA -0.195 4.144 4.340 -0.002 0.000 0.198 35 Q C 1.517 177.495 176.000 -0.037 0.000 0.974 35 Q CA 1.585 57.354 55.803 -0.056 0.000 0.829 35 Q CB -0.127 28.575 28.738 -0.060 0.000 0.894 35 Q HN 0.469 nan 8.270 nan 0.000 0.433 36 Y N 1.022 121.356 120.300 0.056 0.000 2.465 36 Y HA 0.185 4.735 4.550 -0.001 0.000 0.311 36 Y C 0.586 176.560 175.900 0.124 0.000 1.204 36 Y CA 0.020 58.176 58.100 0.095 0.000 1.272 36 Y CB 0.175 38.661 38.460 0.044 0.000 1.083 36 Y HN 0.026 nan 8.280 nan 0.000 0.508 37 S N 2.127 117.959 115.700 0.219 0.000 2.576 37 S HA 0.232 4.701 4.470 -0.002 0.000 0.276 37 S C -2.057 172.773 174.600 0.384 0.000 1.339 37 S CA -1.418 56.915 58.200 0.222 0.000 1.039 37 S CB 0.587 63.822 63.200 0.059 0.000 0.902 37 S HN 0.079 nan 8.310 nan 0.000 0.516 38 P HA 0.420 nan 4.420 nan 0.000 0.279 38 P C -1.189 176.281 177.300 0.283 0.000 1.282 38 P CA -0.468 62.774 63.100 0.237 0.000 0.788 38 P CB 0.841 32.630 31.700 0.147 0.000 1.139 39 S N -2.524 113.239 115.700 0.105 0.000 2.580 39 S HA 0.251 4.720 4.470 -0.002 0.000 0.281 39 S C -0.623 173.923 174.600 -0.090 0.000 1.129 39 S CA -0.847 57.337 58.200 -0.026 0.000 0.862 39 S CB 0.341 63.377 63.200 -0.273 0.000 1.090 39 S HN 0.481 nan 8.310 nan 0.000 0.451 40 S N 2.422 118.050 115.700 -0.119 0.000 2.673 40 S HA 0.307 4.776 4.470 -0.002 0.000 0.308 40 S C 1.430 175.981 174.600 -0.080 0.000 1.246 40 S CA 1.612 59.780 58.200 -0.054 0.000 1.077 40 S CB -1.236 62.031 63.200 0.111 0.000 0.814 40 S HN 2.591 nan 8.310 nan 0.000 0.503 41 T N 2.371 116.853 114.554 -0.120 0.000 6.387 41 T HA -0.340 4.009 4.350 -0.002 0.000 0.290 41 T C 0.469 175.137 174.700 -0.054 0.000 1.901 41 T CA 1.813 63.850 62.100 -0.106 0.000 3.035 41 T CB -2.884 65.943 68.868 -0.069 0.000 1.917 41 T HN 1.320 nan 8.240 nan 0.000 1.121 42 N N -0.294 118.359 118.700 -0.078 0.000 2.741 42 N HA -0.302 4.437 4.740 -0.002 0.000 0.250 42 N C 0.946 176.379 175.510 -0.129 0.000 1.115 42 N CA 1.258 54.254 53.050 -0.090 0.000 0.724 42 N CB -1.322 37.136 38.487 -0.049 0.000 1.090 42 N HN 1.232 nan 8.380 nan 0.000 0.558 43 S N -0.053 115.556 115.700 -0.151 0.000 2.447 43 S HA -0.176 4.293 4.470 -0.002 0.000 0.233 43 S C 0.736 175.235 174.600 -0.168 0.000 1.006 43 S CA 1.439 59.580 58.200 -0.098 0.000 0.957 43 S CB -0.114 63.038 63.200 -0.079 0.000 0.773 43 S HN 0.510 nan 8.310 nan 0.000 0.507 44 Q N 1.307 120.745 119.800 -0.605 0.000 2.431 44 Q HA -0.107 4.232 4.340 -0.002 0.000 0.344 44 Q C -2.291 173.132 176.000 -0.962 0.000 1.384 44 Q CA 0.493 55.481 55.803 -1.359 0.000 0.984 44 Q CB -1.745 26.547 28.738 -0.743 0.000 1.204 44 Q HN 0.582 nan 8.270 nan 0.000 0.392 45 P HA 0.020 nan 4.420 nan 0.000 0.225 45 P C -0.953 176.170 177.300 -0.294 0.000 1.768 45 P CA 0.409 63.177 63.100 -0.553 0.000 0.943 45 P CB -0.800 30.656 31.700 -0.407 0.000 1.936 46 W N -0.127 121.034 121.300 -0.232 0.000 3.062 46 W HA 0.667 5.326 4.660 -0.002 0.000 0.336 46 W C -1.630 174.537 176.519 -0.586 0.000 1.224 46 W CA -1.183 55.952 57.345 -0.350 0.000 1.159 46 W CB 0.333 29.561 29.460 -0.386 0.000 1.454 46 W HN -0.015 nan 8.180 nan 0.000 0.569 47 H N 0.600 119.258 119.070 -0.687 0.000 2.930 47 H HA 0.595 5.150 4.556 -0.001 0.000 0.371 47 H C -1.952 172.717 175.328 -1.098 0.000 1.169 47 H CA -1.050 54.422 56.048 -0.961 0.000 1.157 47 H CB 1.908 30.872 29.762 -1.328 0.000 1.789 47 H HN 0.431 nan 8.280 nan 0.000 0.547 48 F N 3.057 122.625 119.950 -0.637 0.000 2.563 48 F HA 0.535 5.061 4.527 -0.002 0.000 0.316 48 F C -0.076 175.491 175.800 -0.387 0.000 1.076 48 F CA -0.836 56.843 58.000 -0.535 0.000 0.921 48 F CB 1.823 40.413 39.000 -0.683 0.000 1.209 48 F HN 0.232 nan 8.300 nan 0.000 0.462 49 I N 2.766 123.217 120.570 -0.199 0.000 2.447 49 I HA 0.443 4.612 4.170 -0.002 0.000 0.287 49 I C -1.291 174.667 176.117 -0.265 0.000 1.023 49 I CA -0.884 60.269 61.300 -0.246 0.000 1.083 49 I CB 1.976 39.689 38.000 -0.479 0.000 1.245 49 I HN 0.251 nan 8.210 nan 0.000 0.434 50 V N 5.767 125.571 119.914 -0.184 0.000 2.334 50 V HA 0.545 4.664 4.120 -0.002 0.000 0.281 50 V C 0.346 176.373 176.094 -0.111 0.000 1.016 50 V CA -0.598 61.609 62.300 -0.155 0.000 0.832 50 V CB 1.402 33.161 31.823 -0.106 0.000 0.999 50 V HN 0.790 nan 8.190 nan 0.000 0.439 51 A N 3.550 126.293 122.820 -0.127 0.000 2.252 51 A HA 0.648 4.967 4.320 -0.002 0.000 0.309 51 A C 0.882 178.348 177.584 -0.195 0.000 1.285 51 A CA 0.070 52.040 52.037 -0.111 0.000 0.900 51 A CB 0.754 19.707 19.000 -0.077 0.000 1.157 51 A HN 0.984 nan 8.150 nan 0.000 0.536 52 S N 1.080 116.628 115.700 -0.252 0.000 2.554 52 S HA 0.091 4.560 4.470 -0.002 0.000 0.227 52 S C 1.029 175.456 174.600 -0.288 0.000 1.050 52 S CA 0.585 58.492 58.200 -0.488 0.000 0.927 52 S CB -0.529 62.305 63.200 -0.610 0.000 0.859 52 S HN 1.001 nan 8.310 nan 0.000 0.494 53 T N 0.384 114.841 114.554 -0.161 0.000 2.788 53 T HA 0.418 4.767 4.350 -0.002 0.000 0.280 53 T C 0.722 175.373 174.700 -0.081 0.000 0.984 53 T CA -0.466 61.574 62.100 -0.101 0.000 0.972 53 T CB 0.702 69.534 68.868 -0.060 0.000 1.039 53 T HN -0.105 nan 8.240 nan 0.000 0.530 54 E N 0.331 120.498 120.200 -0.056 0.000 2.216 54 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 54 E C 1.985 178.569 176.600 -0.028 0.000 0.988 54 E CA 0.816 57.192 56.400 -0.040 0.000 0.834 54 E CB -0.108 29.575 29.700 -0.029 0.000 0.772 54 E HN 0.706 nan 8.360 nan 0.000 0.479 55 E N 0.126 120.310 120.200 -0.026 0.000 2.046 55 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 55 E C 2.094 178.689 176.600 -0.008 0.000 0.982 55 E CA 1.165 57.553 56.400 -0.019 0.000 0.800 55 E CB -0.812 28.875 29.700 -0.021 0.000 0.756 55 E HN 0.298 nan 8.360 nan 0.000 0.449 56 G N 1.406 110.205 108.800 -0.000 0.000 2.446 56 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 56 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 56 G C 1.398 176.330 174.900 0.054 0.000 1.168 56 G CA 0.900 46.027 45.100 0.046 0.000 0.771 56 G HN 0.170 nan 8.290 nan 0.000 0.551 57 K N 0.616 121.012 120.400 -0.007 0.000 2.147 57 K HA 0.033 4.352 4.320 -0.002 0.000 0.205 57 K C 2.896 179.498 176.600 0.005 0.000 1.049 57 K CA 0.935 57.210 56.287 -0.020 0.000 0.936 57 K CB -0.183 32.283 32.500 -0.056 0.000 0.722 57 K HN 0.291 nan 8.250 nan 0.000 0.446 58 A N 1.603 124.427 122.820 0.006 0.000 1.930 58 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 58 A C 2.053 179.651 177.584 0.022 0.000 1.175 58 A CA 1.037 53.080 52.037 0.010 0.000 0.627 58 A CB -0.292 18.708 19.000 0.000 0.000 0.815 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 R N -0.697 119.820 120.500 0.028 0.000 2.096 59 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 59 R C 1.920 178.302 176.300 0.137 0.000 1.127 59 R CA 1.439 57.549 56.100 0.016 0.000 0.968 59 R CB -0.382 29.874 30.300 -0.073 0.000 0.861 59 R HN 0.403 nan 8.270 nan 0.000 0.440 60 V N 0.537 120.562 119.914 0.185 0.000 2.488 60 V HA -0.106 4.013 4.120 -0.002 0.000 0.246 60 V C 2.261 178.391 176.094 0.061 0.000 1.046 60 V CA 1.668 64.060 62.300 0.153 0.000 1.053 60 V CB -0.413 31.421 31.823 0.018 0.000 0.679 60 V HN 0.357 nan 8.190 nan 0.000 0.458 61 A N -0.715 122.129 122.820 0.039 0.000 2.125 61 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 61 A C 2.242 179.862 177.584 0.060 0.000 1.156 61 A CA 1.320 53.377 52.037 0.033 0.000 0.671 61 A CB -0.451 18.564 19.000 0.025 0.000 0.794 61 A HN 0.437 nan 8.150 nan 0.000 0.459 62 K N 0.472 120.913 120.400 0.067 0.000 2.211 62 K HA -0.132 4.187 4.320 -0.002 0.000 0.204 62 K C 1.995 178.659 176.600 0.106 0.000 1.047 62 K CA 1.520 57.850 56.287 0.072 0.000 0.935 62 K CB -0.157 32.375 32.500 0.054 0.000 0.728 62 K HN 0.701 nan 8.250 nan 0.000 0.452 63 S N -0.373 115.404 115.700 0.129 0.000 2.607 63 S HA 0.072 4.541 4.470 -0.002 0.000 0.224 63 S C 1.033 175.756 174.600 0.205 0.000 0.969 63 S CA 0.245 58.557 58.200 0.187 0.000 0.927 63 S CB 0.308 63.652 63.200 0.240 0.000 0.772 63 S HN 0.191 nan 8.310 nan 0.000 0.533 64 A N 1.048 123.962 122.820 0.156 0.000 3.260 64 A HA 0.816 5.135 4.320 -0.002 0.000 0.268 64 A C 0.571 178.272 177.584 0.194 0.000 1.491 64 A CA -0.230 51.910 52.037 0.172 0.000 1.181 64 A CB -0.779 18.273 19.000 0.087 0.000 1.137 64 A HN 0.684 nan 8.150 nan 0.000 0.642 65 A N -0.661 122.301 122.820 0.237 0.000 2.373 65 A HA 0.918 5.237 4.320 -0.002 0.000 0.291 65 A C 1.212 178.887 177.584 0.152 0.000 1.171 65 A CA 0.100 52.240 52.037 0.171 0.000 0.922 65 A CB -0.082 18.995 19.000 0.129 0.000 1.400 65 A HN 2.177 nan 8.150 nan 0.000 0.474 66 G N 0.642 109.483 108.800 0.068 0.000 2.622 66 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.307 66 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.307 66 G C 0.434 175.304 174.900 -0.051 0.000 1.226 66 G CA 0.633 45.726 45.100 -0.012 0.000 0.997 66 G HN 1.366 nan 8.290 nan 0.000 0.551 67 N N 0.867 119.432 118.700 -0.224 0.000 2.449 67 N HA 0.077 4.816 4.740 -0.002 0.000 0.191 67 N C 0.713 176.182 175.510 -0.067 0.000 1.161 67 N CA 0.846 53.780 53.050 -0.194 0.000 0.863 67 N CB 0.073 38.403 38.487 -0.262 0.000 0.980 67 N HN 0.697 nan 8.380 nan 0.000 0.458 68 Y N 0.476 120.891 120.300 0.193 0.000 2.756 68 Y HA 0.176 4.725 4.550 -0.001 0.000 0.300 68 Y C 1.737 177.710 175.900 0.121 0.000 1.113 68 Y CA -0.821 57.393 58.100 0.190 0.000 1.291 68 Y CB 0.284 38.803 38.460 0.098 0.000 1.175 68 Y HN -0.133 nan 8.280 nan 0.000 0.534 69 V N -1.647 118.452 119.914 0.309 0.000 2.427 69 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 69 V C 2.068 178.299 176.094 0.229 0.000 1.051 69 V CA 1.654 64.086 62.300 0.221 0.000 1.048 69 V CB -1.211 30.721 31.823 0.181 0.000 0.666 69 V HN 0.600 nan 8.190 nan 0.000 0.456 70 F N 1.734 121.765 119.950 0.136 0.000 2.529 70 F HA -0.004 4.523 4.527 -0.002 0.000 0.297 70 F C 1.630 177.515 175.800 0.142 0.000 1.114 70 F CA 1.307 59.387 58.000 0.132 0.000 1.467 70 F CB -0.795 38.284 39.000 0.130 0.000 1.096 70 F HN 0.150 nan 8.300 nan 0.000 0.586 71 N N 0.488 118.970 118.700 -0.362 0.000 2.220 71 N HA -0.042 4.697 4.740 -0.002 0.000 0.195 71 N C 1.648 177.110 175.510 -0.080 0.000 1.123 71 N CA 0.424 53.277 53.050 -0.329 0.000 0.874 71 N CB -0.160 38.036 38.487 -0.484 0.000 0.995 71 N HN 0.584 nan 8.380 nan 0.000 0.498 72 E N 1.359 121.558 120.200 -0.002 0.000 2.077 72 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 72 E C 1.541 178.170 176.600 0.049 0.000 0.989 72 E CA 0.829 57.250 56.400 0.036 0.000 0.800 72 E CB 0.265 30.003 29.700 0.064 0.000 0.746 72 E HN 0.080 nan 8.360 nan 0.000 0.452 73 R N 0.864 121.409 120.500 0.073 0.000 2.097 73 R HA -0.166 4.173 4.340 -0.002 0.000 0.236 73 R C 2.357 178.737 176.300 0.132 0.000 1.135 73 R CA 1.924 58.084 56.100 0.100 0.000 0.934 73 R CB -0.552 29.819 30.300 0.118 0.000 0.846 73 R HN 0.313 nan 8.270 nan 0.000 0.431 74 K N -0.016 120.483 120.400 0.165 0.000 2.152 74 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 74 K C 2.101 178.771 176.600 0.117 0.000 1.048 74 K CA 1.431 57.903 56.287 0.309 0.000 0.933 74 K CB -0.285 32.419 32.500 0.340 0.000 0.721 74 K HN 0.208 nan 8.250 nan 0.000 0.447 75 M N 0.589 120.209 119.600 0.033 0.000 2.492 75 M HA 0.016 4.495 4.480 -0.002 0.000 0.262 75 M C 1.772 178.045 176.300 -0.044 0.000 1.090 75 M CA 1.053 56.330 55.300 -0.038 0.000 1.110 75 M CB 0.109 32.683 32.600 -0.043 0.000 1.407 75 M HN 0.079 nan 8.290 nan 0.000 0.470 76 L N -1.707 119.513 121.223 -0.005 0.000 2.362 76 L HA 0.028 4.367 4.340 -0.002 0.000 0.204 76 L C 1.515 178.380 176.870 -0.008 0.000 1.060 76 L CA 0.188 55.024 54.840 -0.007 0.000 0.827 76 L CB -0.346 41.724 42.059 0.018 0.000 1.027 76 L HN 0.060 nan 8.230 nan 0.000 0.474 77 D N 1.210 121.633 120.400 0.039 0.000 2.224 77 D HA 0.016 4.655 4.640 -0.002 0.000 0.205 77 D C 1.017 177.315 176.300 -0.003 0.000 0.965 77 D CA 0.567 54.611 54.000 0.074 0.000 0.852 77 D CB 0.033 40.947 40.800 0.190 0.000 0.947 77 D HN 0.208 nan 8.370 nan 0.000 0.494 78 A N 0.323 123.015 122.820 -0.213 0.000 2.425 78 A HA 0.200 4.519 4.320 -0.002 0.000 0.249 78 A C 1.636 179.048 177.584 -0.286 0.000 1.084 78 A CA 0.144 51.826 52.037 -0.592 0.000 0.781 78 A CB 0.815 19.163 19.000 -1.088 0.000 1.019 78 A HN 0.042 nan 8.150 nan 0.000 0.490 79 S N 1.056 116.639 115.700 -0.196 0.000 2.359 79 S HA -0.140 4.329 4.470 -0.002 0.000 0.223 79 S C 0.681 175.264 174.600 -0.030 0.000 1.039 79 S CA 1.838 60.030 58.200 -0.013 0.000 1.042 79 S CB -0.446 62.839 63.200 0.141 0.000 0.915 79 S HN 0.839 nan 8.310 nan 0.000 0.439 80 H N -1.728 117.229 119.070 -0.189 0.000 2.821 80 H HA 0.691 5.246 4.556 -0.002 0.000 0.373 80 H C -1.209 174.005 175.328 -0.191 0.000 1.165 80 H CA -0.554 55.401 56.048 -0.155 0.000 1.154 80 H CB 1.877 31.568 29.762 -0.119 0.000 1.765 80 H HN 0.041 nan 8.280 nan 0.000 0.549 81 V N 2.717 122.586 119.914 -0.074 0.000 2.525 81 V HA 0.310 4.429 4.120 -0.002 0.000 0.299 81 V C -0.690 175.299 176.094 -0.175 0.000 1.034 81 V CA -0.755 61.464 62.300 -0.136 0.000 0.863 81 V CB 1.906 33.635 31.823 -0.157 0.000 0.999 81 V HN 0.493 nan 8.190 nan 0.000 0.423 82 V N 5.690 125.473 119.914 -0.218 0.000 2.398 82 V HA 0.433 4.552 4.120 -0.002 0.000 0.286 82 V C -0.118 175.751 176.094 -0.375 0.000 1.026 82 V CA -0.579 61.493 62.300 -0.380 0.000 0.868 82 V CB 1.957 33.395 31.823 -0.642 0.000 0.982 82 V HN 0.615 nan 8.190 nan 0.000 0.443 83 V N 5.820 125.492 119.914 -0.402 0.000 2.333 83 V HA 0.401 4.520 4.120 -0.002 0.000 0.274 83 V C -0.327 175.592 176.094 -0.291 0.000 1.028 83 V CA -0.418 61.676 62.300 -0.344 0.000 0.851 83 V CB 0.761 32.335 31.823 -0.413 0.000 1.000 83 V HN 0.622 nan 8.190 nan 0.000 0.456 84 F N 3.734 123.537 119.950 -0.244 0.000 2.424 84 F HA 0.469 4.995 4.527 -0.002 0.000 0.356 84 F C 0.622 176.334 175.800 -0.147 0.000 1.110 84 F CA -0.049 57.859 58.000 -0.154 0.000 1.161 84 F CB 0.783 39.658 39.000 -0.208 0.000 1.115 84 F HN 0.425 nan 8.300 nan 0.000 0.507 85 C N 2.685 121.958 119.300 -0.045 0.000 2.563 85 C HA 0.916 5.376 4.460 -0.002 0.000 0.314 85 C C 0.156 175.162 174.990 0.026 0.000 1.199 85 C CA -1.026 57.978 59.018 -0.024 0.000 1.564 85 C CB 0.790 28.460 27.740 -0.116 0.000 2.173 85 C HN 0.942 nan 8.230 nan 0.000 0.485 86 A N 1.973 124.866 122.820 0.121 0.000 2.330 86 A HA 0.729 5.048 4.320 -0.002 0.000 0.329 86 A C -0.500 177.182 177.584 0.164 0.000 1.135 86 A CA -0.586 51.529 52.037 0.131 0.000 0.817 86 A CB 0.677 19.739 19.000 0.103 0.000 1.269 86 A HN 0.869 nan 8.150 nan 0.000 0.469 87 K N 0.101 120.513 120.400 0.020 0.000 2.258 87 K HA 0.238 4.557 4.320 -0.002 0.000 0.264 87 K C 0.882 177.398 176.600 -0.141 0.000 1.007 87 K CA 0.617 56.784 56.287 -0.200 0.000 0.941 87 K CB 0.630 32.874 32.500 -0.426 0.000 0.966 87 K HN 0.823 nan 8.250 nan 0.000 0.480 88 T N -1.580 112.862 114.554 -0.188 0.000 3.067 88 T HA 0.197 4.546 4.350 -0.002 0.000 0.257 88 T C 0.395 175.050 174.700 -0.074 0.000 1.105 88 T CA -0.195 61.848 62.100 -0.095 0.000 1.104 88 T CB 0.314 69.130 68.868 -0.086 0.000 0.925 88 T HN 0.541 nan 8.240 nan 0.000 0.498 89 A N 1.096 123.847 122.820 -0.115 0.000 2.491 89 A HA 0.671 4.990 4.320 -0.002 0.000 0.293 89 A C -0.941 176.593 177.584 -0.084 0.000 1.047 89 A CA -0.871 51.129 52.037 -0.062 0.000 0.735 89 A CB 1.085 20.057 19.000 -0.046 0.000 1.281 89 A HN 0.142 nan 8.150 nan 0.000 0.398 90 M N 3.570 123.161 119.600 -0.014 0.000 2.220 90 M HA 0.327 4.806 4.480 -0.002 0.000 0.343 90 M C -0.562 175.764 176.300 0.043 0.000 1.470 90 M CA -1.048 54.261 55.300 0.016 0.000 1.161 90 M CB -0.442 32.233 32.600 0.125 0.000 1.737 90 M HN 0.732 nan 8.290 nan 0.000 0.464 91 D N 2.178 122.604 120.400 0.044 0.000 2.269 91 D HA 0.278 4.917 4.640 -0.002 0.000 0.244 91 D C 0.093 176.468 176.300 0.125 0.000 0.992 91 D CA -0.557 53.485 54.000 0.070 0.000 0.894 91 D CB 0.701 41.527 40.800 0.043 0.000 1.248 91 D HN 0.426 nan 8.370 nan 0.000 0.468 92 D N 0.399 120.858 120.400 0.098 0.000 2.190 92 D HA -0.168 4.472 4.640 -0.002 0.000 0.200 92 D C 2.038 178.403 176.300 0.108 0.000 0.992 92 D CA 1.709 55.768 54.000 0.097 0.000 0.854 92 D CB -0.034 40.806 40.800 0.066 0.000 0.936 92 D HN 0.429 nan 8.370 nan 0.000 0.462 93 V N -2.054 117.930 119.914 0.117 0.000 2.568 93 V HA -0.178 3.941 4.120 -0.002 0.000 0.253 93 V C 1.994 178.171 176.094 0.140 0.000 1.072 93 V CA 1.215 63.582 62.300 0.112 0.000 1.084 93 V CB -0.825 31.066 31.823 0.114 0.000 0.676 93 V HN 0.136 nan 8.190 nan 0.000 0.469 94 W N -0.053 121.248 121.300 0.003 0.000 2.576 94 W HA 0.354 5.013 4.660 -0.001 0.000 0.275 94 W C 2.250 178.770 176.519 0.002 0.000 1.241 94 W CA 0.848 58.192 57.345 -0.002 0.000 1.328 94 W CB 0.068 29.518 29.460 -0.015 0.000 1.092 94 W HN 0.153 nan 8.180 nan 0.000 0.586 95 L N 0.420 121.759 121.223 0.194 0.000 2.201 95 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 95 L C 2.262 179.152 176.870 0.034 0.000 1.105 95 L CA 1.385 56.297 54.840 0.119 0.000 0.775 95 L CB -0.647 41.489 42.059 0.128 0.000 0.913 95 L HN -0.086 nan 8.230 nan 0.000 0.440 96 K N -0.097 120.311 120.400 0.013 0.000 2.167 96 K HA -0.134 4.185 4.320 -0.002 0.000 0.203 96 K C 2.056 178.607 176.600 -0.082 0.000 1.052 96 K CA 0.612 56.889 56.287 -0.017 0.000 0.956 96 K CB 0.129 32.627 32.500 -0.003 0.000 0.735 96 K HN 0.028 nan 8.250 nan 0.000 0.451 97 L N 0.759 121.871 121.223 -0.186 0.000 2.056 97 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 97 L C 2.080 178.776 176.870 -0.290 0.000 1.078 97 L CA 1.302 55.951 54.840 -0.320 0.000 0.749 97 L CB -0.694 40.958 42.059 -0.678 0.000 0.901 97 L HN 0.065 nan 8.230 nan 0.000 0.433 98 V N -0.219 119.531 119.914 -0.273 0.000 2.237 98 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 98 V C 2.696 178.755 176.094 -0.058 0.000 1.046 98 V CA 1.726 63.919 62.300 -0.177 0.000 1.007 98 V CB -0.981 30.782 31.823 -0.101 0.000 0.638 98 V HN 0.416 nan 8.190 nan 0.000 0.445 99 V N -1.153 118.767 119.914 0.009 0.000 2.469 99 V HA -0.246 3.873 4.120 -0.002 0.000 0.251 99 V C 2.035 178.197 176.094 0.113 0.000 1.064 99 V CA 2.393 64.762 62.300 0.114 0.000 1.066 99 V CB -0.963 30.919 31.823 0.098 0.000 0.667 99 V HN 0.469 nan 8.190 nan 0.000 0.461 100 D N 0.039 120.453 120.400 0.022 0.000 2.183 100 D HA -0.130 4.509 4.640 -0.002 0.000 0.203 100 D C 2.193 178.493 176.300 -0.000 0.000 0.969 100 D CA 1.783 55.792 54.000 0.014 0.000 0.842 100 D CB -0.118 40.666 40.800 -0.026 0.000 0.957 100 D HN 0.624 nan 8.370 nan 0.000 0.484 101 Q N 0.777 120.552 119.800 -0.042 0.000 2.311 101 Q HA -0.031 4.308 4.340 -0.002 0.000 0.203 101 Q C 1.634 177.598 176.000 -0.061 0.000 0.954 101 Q CA 0.959 56.726 55.803 -0.060 0.000 0.885 101 Q CB 0.174 28.851 28.738 -0.102 0.000 0.963 101 Q HN 0.243 nan 8.270 nan 0.000 0.471 102 E N -0.311 119.857 120.200 -0.052 0.000 2.076 102 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 102 E C 1.192 177.674 176.600 -0.197 0.000 0.979 102 E CA 1.090 57.394 56.400 -0.161 0.000 0.807 102 E CB 0.062 29.661 29.700 -0.169 0.000 0.761 102 E HN 0.483 nan 8.360 nan 0.000 0.454 103 D N 0.576 121.010 120.400 0.056 0.000 2.117 103 D HA -0.109 4.530 4.640 -0.002 0.000 0.198 103 D C 1.882 178.215 176.300 0.054 0.000 0.982 103 D CA 1.410 55.525 54.000 0.192 0.000 0.828 103 D CB 0.054 41.014 40.800 0.266 0.000 0.967 103 D HN 0.113 nan 8.370 nan 0.000 0.464 104 A N -0.002 122.830 122.820 0.020 0.000 1.969 104 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 104 A C 1.848 179.422 177.584 -0.018 0.000 1.169 104 A CA 1.420 53.458 52.037 0.001 0.000 0.635 104 A CB -0.353 18.643 19.000 -0.006 0.000 0.810 104 A HN 0.210 nan 8.150 nan 0.000 0.445 105 D N -0.833 119.540 120.400 -0.045 0.000 2.363 105 D HA 0.172 4.811 4.640 -0.002 0.000 0.220 105 D C 1.119 177.384 176.300 -0.058 0.000 0.994 105 D CA 1.133 55.105 54.000 -0.048 0.000 0.890 105 D CB -0.032 40.734 40.800 -0.058 0.000 0.906 105 D HN 0.575 nan 8.370 nan 0.000 0.530 106 G N 1.786 110.546 108.800 -0.066 0.000 2.291 106 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.271 106 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.271 106 G C 0.969 175.804 174.900 -0.108 0.000 1.099 106 G CA -0.094 44.971 45.100 -0.057 0.000 0.919 106 G HN 0.285 nan 8.290 nan 0.000 0.496 107 R N -1.227 119.125 120.500 -0.248 0.000 2.206 107 R HA 0.204 4.543 4.340 -0.002 0.000 0.198 107 R C 0.262 176.381 176.300 -0.302 0.000 0.986 107 R CA 0.322 56.211 56.100 -0.352 0.000 1.029 107 R CB 0.321 30.270 30.300 -0.585 0.000 0.966 107 R HN 0.372 nan 8.270 nan 0.000 0.487 108 F N 0.786 120.739 119.950 0.006 0.000 2.404 108 F HA 0.327 4.854 4.527 -0.001 0.000 0.358 108 F C 1.262 177.065 175.800 0.005 0.000 1.120 108 F CA -1.125 56.878 58.000 0.005 0.000 1.144 108 F CB 1.288 40.290 39.000 0.003 0.000 1.133 108 F HN -0.038 nan 8.300 nan 0.000 0.495 109 A N 2.044 124.984 122.820 0.200 0.000 1.975 109 A HA 0.072 4.391 4.320 -0.002 0.000 0.215 109 A C 1.059 178.698 177.584 0.091 0.000 1.170 109 A CA 1.188 53.291 52.037 0.109 0.000 0.656 109 A CB -0.177 18.869 19.000 0.078 0.000 0.821 109 A HN 0.606 nan 8.150 nan 0.000 0.449 110 T N -2.271 112.338 114.554 0.092 0.000 2.886 110 T HA 0.503 4.852 4.350 -0.002 0.000 0.292 110 T C -2.587 172.115 174.700 0.003 0.000 1.012 110 T CA -1.672 60.453 62.100 0.041 0.000 0.982 110 T CB 1.754 70.635 68.868 0.023 0.000 1.018 110 T HN -0.091 nan 8.240 nan 0.000 0.451 111 P HA -0.029 nan 4.420 nan 0.000 0.222 111 P C 1.054 178.290 177.300 -0.107 0.000 1.142 111 P CA 0.935 63.999 63.100 -0.059 0.000 0.788 111 P CB 0.262 31.942 31.700 -0.032 0.000 0.767 112 E N -0.702 119.451 120.200 -0.078 0.000 2.072 112 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 112 E C 2.047 178.568 176.600 -0.132 0.000 0.982 112 E CA 0.924 57.274 56.400 -0.083 0.000 0.803 112 E CB -0.360 29.314 29.700 -0.044 0.000 0.755 112 E HN 0.152 nan 8.360 nan 0.000 0.453 113 A N 1.629 124.370 122.820 -0.132 0.000 1.969 113 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 113 A C 2.017 179.247 177.584 -0.591 0.000 1.169 113 A CA 1.467 53.407 52.037 -0.163 0.000 0.635 113 A CB -0.290 18.735 19.000 0.041 0.000 0.810 113 A HN 0.058 nan 8.150 nan 0.000 0.445 114 K N -0.222 119.646 120.400 -0.887 0.000 2.062 114 K HA 0.017 4.336 4.320 -0.002 0.000 0.205 114 K C 1.975 178.159 176.600 -0.693 0.000 1.051 114 K CA 1.103 56.471 56.287 -1.533 0.000 0.941 114 K CB -0.303 31.705 32.500 -0.821 0.000 0.719 114 K HN 0.319 nan 8.250 nan 0.000 0.440 115 A N 0.555 123.152 122.820 -0.371 0.000 2.119 115 A HA 0.051 4.370 4.320 -0.002 0.000 0.217 115 A C 2.077 179.572 177.584 -0.148 0.000 1.153 115 A CA 1.343 53.263 52.037 -0.195 0.000 0.692 115 A CB -0.426 18.498 19.000 -0.126 0.000 0.799 115 A HN 0.468 nan 8.150 nan 0.000 0.458 116 A N -0.282 122.428 122.820 -0.183 0.000 2.021 116 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 116 A C 1.848 179.411 177.584 -0.035 0.000 1.163 116 A CA 1.393 53.378 52.037 -0.087 0.000 0.676 116 A CB -0.489 18.472 19.000 -0.065 0.000 0.818 116 A HN 0.665 nan 8.150 nan 0.000 0.453 117 N N -0.811 117.843 118.700 -0.077 0.000 2.305 117 N HA -0.119 4.620 4.740 -0.002 0.000 0.179 117 N C 1.608 177.157 175.510 0.064 0.000 1.019 117 N CA 0.653 53.740 53.050 0.061 0.000 0.869 117 N CB -0.059 38.565 38.487 0.228 0.000 1.000 117 N HN 0.437 nan 8.380 nan 0.000 0.431 118 D N 1.138 121.536 120.400 -0.003 0.000 2.158 118 D HA -0.238 4.401 4.640 -0.002 0.000 0.197 118 D C 1.728 178.068 176.300 0.067 0.000 0.995 118 D CA 1.065 55.082 54.000 0.028 0.000 0.846 118 D CB 0.110 40.898 40.800 -0.020 0.000 0.941 118 D HN 0.240 nan 8.370 nan 0.000 0.456 119 K N -0.004 120.429 120.400 0.054 0.000 2.062 119 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 119 K C 2.154 178.861 176.600 0.178 0.000 1.051 119 K CA 1.192 57.532 56.287 0.089 0.000 0.941 119 K CB -0.263 32.261 32.500 0.041 0.000 0.719 119 K HN 0.108 nan 8.250 nan 0.000 0.440 120 G N 1.221 110.126 108.800 0.176 0.000 2.421 120 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 120 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 120 G C 1.622 176.735 174.900 0.355 0.000 1.171 120 G CA 0.598 45.870 45.100 0.287 0.000 0.775 120 G HN 0.288 nan 8.290 nan 0.000 0.543 121 R N 0.275 120.907 120.500 0.221 0.000 2.073 121 R HA -0.014 4.325 4.340 -0.002 0.000 0.234 121 R C 2.570 179.012 176.300 0.236 0.000 1.134 121 R CA 1.598 57.820 56.100 0.203 0.000 0.952 121 R CB -0.224 30.164 30.300 0.146 0.000 0.850 121 R HN 0.268 nan 8.270 nan 0.000 0.433 122 K N -0.429 120.091 120.400 0.201 0.000 2.026 122 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 122 K C 1.876 178.577 176.600 0.168 0.000 1.048 122 K CA 1.793 58.178 56.287 0.163 0.000 0.929 122 K CB -0.334 32.244 32.500 0.130 0.000 0.713 122 K HN 0.136 nan 8.250 nan 0.000 0.439 123 F N 0.463 120.474 119.950 0.102 0.000 2.161 123 F HA -0.192 4.334 4.527 -0.002 0.000 0.300 123 F C 1.639 177.451 175.800 0.019 0.000 1.089 123 F CA 1.355 59.383 58.000 0.048 0.000 1.282 123 F CB -0.382 38.650 39.000 0.053 0.000 1.010 123 F HN -0.055 nan 8.300 nan 0.000 0.485 124 F N 0.391 120.107 119.950 -0.391 0.000 2.163 124 F HA -0.020 4.506 4.527 -0.001 0.000 0.297 124 F C 2.583 178.118 175.800 -0.441 0.000 1.094 124 F CA 1.472 59.175 58.000 -0.496 0.000 1.290 124 F CB -0.852 38.089 39.000 -0.099 0.000 1.017 124 F HN 0.073 nan 8.300 nan 0.000 0.483 125 A N -0.545 122.258 122.820 -0.027 0.000 1.930 125 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 125 A C 1.949 179.451 177.584 -0.136 0.000 1.175 125 A CA 1.848 53.843 52.037 -0.070 0.000 0.627 125 A CB -0.764 18.313 19.000 0.129 0.000 0.815 125 A HN 0.259 nan 8.150 nan 0.000 0.443 126 D N 0.143 120.462 120.400 -0.134 0.000 2.123 126 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 126 D C 1.995 178.147 176.300 -0.247 0.000 0.992 126 D CA 1.970 55.886 54.000 -0.140 0.000 0.833 126 D CB -0.335 40.423 40.800 -0.070 0.000 0.954 126 D HN 0.700 nan 8.370 nan 0.000 0.455 127 M N -1.665 117.689 119.600 -0.410 0.000 2.686 127 M HA 0.031 4.510 4.480 -0.002 0.000 0.246 127 M C 1.334 177.292 176.300 -0.569 0.000 1.096 127 M CA 1.286 56.288 55.300 -0.497 0.000 1.076 127 M CB 0.142 32.332 32.600 -0.683 0.000 1.504 127 M HN -0.086 nan 8.290 nan 0.000 0.524 128 H N 1.490 120.290 119.070 -0.451 0.000 2.430 128 H HA 0.224 4.779 4.556 -0.002 0.000 0.297 128 H C 1.889 177.059 175.328 -0.263 0.000 1.016 128 H CA 1.395 57.185 56.048 -0.430 0.000 1.294 128 H CB 0.137 29.476 29.762 -0.705 0.000 1.465 128 H HN 0.560 nan 8.280 nan 0.000 0.547 129 R N 0.725 121.172 120.500 -0.088 0.000 2.297 129 R HA 0.099 4.438 4.340 -0.002 0.000 0.197 129 R C 1.103 177.268 176.300 -0.225 0.000 0.943 129 R CA 0.576 56.637 56.100 -0.066 0.000 1.038 129 R CB 0.378 30.680 30.300 0.003 0.000 0.957 129 R HN 0.100 nan 8.270 nan 0.000 0.484 130 K N 0.471 120.672 120.400 -0.331 0.000 2.324 130 K HA 0.135 4.454 4.320 -0.002 0.000 0.222 130 K C 1.341 177.586 176.600 -0.593 0.000 1.107 130 K CA 0.329 56.346 56.287 -0.451 0.000 0.873 130 K CB 0.268 32.634 32.500 -0.223 0.000 1.270 130 K HN -0.008 nan 8.250 nan 0.000 0.456 131 D N 1.498 121.681 120.400 -0.363 0.000 2.077 131 D HA -0.139 4.500 4.640 -0.002 0.000 0.193 131 D C 1.914 178.072 176.300 -0.237 0.000 0.989 131 D CA 1.425 55.263 54.000 -0.270 0.000 0.831 131 D CB 0.043 40.703 40.800 -0.234 0.000 0.979 131 D HN 0.102 nan 8.370 nan 0.000 0.449 132 L N -0.965 120.115 121.223 -0.239 0.000 2.375 132 L HA 0.077 4.416 4.340 -0.002 0.000 0.215 132 L C 0.170 177.044 176.870 0.006 0.000 1.108 132 L CA 0.224 54.993 54.840 -0.118 0.000 0.830 132 L CB -0.549 41.423 42.059 -0.146 0.000 0.959 132 L HN 0.165 nan 8.230 nan 0.000 0.457 133 H N 0.949 120.001 119.070 -0.030 0.000 2.756 133 H HA -0.156 4.399 4.556 -0.002 0.000 0.315 133 H C -0.100 175.245 175.328 0.027 0.000 1.210 133 H CA 0.558 56.605 56.048 -0.002 0.000 1.150 133 H CB -0.997 28.760 29.762 -0.007 0.000 1.463 133 H HN 0.638 nan 8.280 nan 0.000 0.427 134 D N -0.580 119.903 120.400 0.138 0.000 2.620 134 D HA -0.020 4.619 4.640 -0.002 0.000 0.260 134 D C 1.166 177.573 176.300 0.179 0.000 1.367 134 D CA 0.375 54.465 54.000 0.150 0.000 0.805 134 D CB -0.099 40.788 40.800 0.146 0.000 1.096 134 D HN 0.487 nan 8.370 nan 0.000 0.488 135 D N 1.079 121.577 120.400 0.163 0.000 2.309 135 D HA -0.150 4.489 4.640 -0.002 0.000 0.212 135 D C 1.545 177.961 176.300 0.193 0.000 0.968 135 D CA 0.934 55.057 54.000 0.205 0.000 0.882 135 D CB -0.022 40.882 40.800 0.174 0.000 0.918 135 D HN 0.236 nan 8.370 nan 0.000 0.503 136 A N 0.795 123.692 122.820 0.128 0.000 1.929 136 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 136 A C 2.135 179.771 177.584 0.086 0.000 1.176 136 A CA 0.973 53.060 52.037 0.083 0.000 0.628 136 A CB -0.187 18.850 19.000 0.062 0.000 0.816 136 A HN 0.080 nan 8.150 nan 0.000 0.444 137 E N -1.879 118.385 120.200 0.108 0.000 2.385 137 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 137 E C 1.531 178.199 176.600 0.115 0.000 1.013 137 E CA 0.283 56.737 56.400 0.091 0.000 0.866 137 E CB -0.164 29.583 29.700 0.079 0.000 0.832 137 E HN 0.875 nan 8.360 nan 0.000 0.500 138 W N 1.161 122.411 121.300 -0.084 0.000 2.443 138 W HA 0.003 4.662 4.660 -0.002 0.000 0.296 138 W C 1.923 178.376 176.519 -0.110 0.000 1.202 138 W CA 1.088 58.326 57.345 -0.179 0.000 1.312 138 W CB -0.205 28.956 29.460 -0.498 0.000 1.120 138 W HN -0.090 nan 8.180 nan 0.000 0.536 139 M N 0.263 119.774 119.600 -0.148 0.000 2.254 139 M HA -0.079 4.400 4.480 -0.002 0.000 0.265 139 M C 2.274 178.501 176.300 -0.122 0.000 1.066 139 M CA 1.719 56.844 55.300 -0.293 0.000 1.123 139 M CB -0.712 31.798 32.600 -0.150 0.000 1.388 139 M HN 0.110 nan 8.290 nan 0.000 0.425 140 A N 0.410 123.226 122.820 -0.006 0.000 1.969 140 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 140 A C 2.091 179.758 177.584 0.139 0.000 1.169 140 A CA 1.493 53.591 52.037 0.102 0.000 0.635 140 A CB -0.436 18.630 19.000 0.110 0.000 0.810 140 A HN 0.392 nan 8.150 nan 0.000 0.445 141 K N -0.630 119.781 120.400 0.019 0.000 2.148 141 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 141 K C 2.139 178.769 176.600 0.050 0.000 1.050 141 K CA 1.171 57.464 56.287 0.011 0.000 0.942 141 K CB -0.046 32.443 32.500 -0.018 0.000 0.724 141 K HN 0.433 nan 8.250 nan 0.000 0.446 142 Q N 0.152 119.929 119.800 -0.038 0.000 2.172 142 Q HA -0.080 4.259 4.340 -0.002 0.000 0.200 142 Q C 2.180 178.350 176.000 0.283 0.000 0.964 142 Q CA 0.943 56.765 55.803 0.032 0.000 0.855 142 Q CB -0.178 28.451 28.738 -0.182 0.000 0.918 142 Q HN 0.138 nan 8.270 nan 0.000 0.444 143 V N 0.144 120.229 119.914 0.286 0.000 2.427 143 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 143 V C 1.837 177.980 176.094 0.082 0.000 1.051 143 V CA 1.407 63.884 62.300 0.295 0.000 1.048 143 V CB -0.658 31.314 31.823 0.248 0.000 0.666 143 V HN 0.233 nan 8.190 nan 0.000 0.456 144 Y N -0.465 119.823 120.300 -0.022 0.000 2.242 144 Y HA -0.140 4.409 4.550 -0.002 0.000 0.291 144 Y C 2.219 178.070 175.900 -0.083 0.000 1.137 144 Y CA 1.501 59.542 58.100 -0.098 0.000 1.181 144 Y CB -0.202 38.227 38.460 -0.051 0.000 0.989 144 Y HN 0.149 nan 8.280 nan 0.000 0.527 145 L N -0.079 121.236 121.223 0.154 0.000 2.046 145 L HA -0.282 4.057 4.340 -0.002 0.000 0.208 145 L C 2.092 179.000 176.870 0.064 0.000 1.077 145 L CA 1.934 56.841 54.840 0.112 0.000 0.747 145 L CB -0.410 41.732 42.059 0.138 0.000 0.896 145 L HN 0.274 nan 8.230 nan 0.000 0.432 146 N N -1.242 117.490 118.700 0.054 0.000 2.166 146 N HA -0.189 4.550 4.740 -0.002 0.000 0.186 146 N C 1.708 177.144 175.510 -0.123 0.000 1.019 146 N CA 1.434 54.464 53.050 -0.033 0.000 0.856 146 N CB 0.076 38.471 38.487 -0.152 0.000 0.993 146 N HN 0.188 nan 8.380 nan 0.000 0.426 147 V N 0.200 119.862 119.914 -0.420 0.000 2.343 147 V HA -0.132 3.987 4.120 -0.002 0.000 0.247 147 V C 2.396 178.376 176.094 -0.191 0.000 1.051 147 V CA 2.003 63.904 62.300 -0.664 0.000 1.036 147 V CB -1.252 30.001 31.823 -0.950 0.000 0.654 147 V HN 0.517 nan 8.190 nan 0.000 0.451 148 G N 0.009 108.749 108.800 -0.100 0.000 2.440 148 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.218 148 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.218 148 G C 1.428 176.334 174.900 0.011 0.000 1.154 148 G CA 1.284 46.373 45.100 -0.018 0.000 0.767 148 G HN 0.592 nan 8.290 nan 0.000 0.552 149 N N -0.539 118.179 118.700 0.029 0.000 2.120 149 N HA -0.115 4.624 4.740 -0.002 0.000 0.188 149 N C 1.861 177.407 175.510 0.059 0.000 1.024 149 N CA 1.258 54.334 53.050 0.043 0.000 0.852 149 N CB -0.318 38.205 38.487 0.060 0.000 1.003 149 N HN 0.274 nan 8.380 nan 0.000 0.424 150 F N 0.997 120.902 119.950 -0.074 0.000 2.102 150 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 150 F C 1.813 177.572 175.800 -0.068 0.000 1.105 150 F CA 1.228 59.193 58.000 -0.059 0.000 1.239 150 F CB -0.289 38.735 39.000 0.039 0.000 0.991 150 F HN 0.053 nan 8.300 nan 0.000 0.474 151 L N -0.411 120.858 121.223 0.076 0.000 2.013 151 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 151 L C 2.445 179.247 176.870 -0.112 0.000 1.073 151 L CA 1.324 56.146 54.840 -0.030 0.000 0.753 151 L CB -0.966 41.094 42.059 0.002 0.000 0.890 151 L HN 0.284 nan 8.230 nan 0.000 0.432 152 L N 0.056 121.231 121.223 -0.081 0.000 2.109 152 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 152 L C 2.380 179.176 176.870 -0.123 0.000 1.086 152 L CA 1.830 56.622 54.840 -0.079 0.000 0.760 152 L CB -0.831 41.202 42.059 -0.043 0.000 0.910 152 L HN 0.115 nan 8.230 nan 0.000 0.437 153 G N -0.650 108.052 108.800 -0.162 0.000 2.433 153 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 153 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 153 G C 1.610 176.341 174.900 -0.282 0.000 1.186 153 G CA 1.495 46.473 45.100 -0.203 0.000 0.779 153 G HN 0.452 nan 8.290 nan 0.000 0.543 154 V N -0.831 118.811 119.914 -0.453 0.000 2.515 154 V HA 0.128 4.247 4.120 -0.002 0.000 0.250 154 V C 2.854 178.792 176.094 -0.260 0.000 1.058 154 V CA 1.954 63.988 62.300 -0.444 0.000 1.064 154 V CB -0.861 30.574 31.823 -0.647 0.000 0.675 154 V HN 0.416 nan 8.190 nan 0.000 0.461 155 A N 0.735 123.432 122.820 -0.205 0.000 1.930 155 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 155 A C 2.466 179.995 177.584 -0.092 0.000 1.175 155 A CA 1.929 53.893 52.037 -0.121 0.000 0.627 155 A CB -0.997 17.949 19.000 -0.091 0.000 0.815 155 A HN 1.018 nan 8.150 nan 0.000 0.443 156 A N -0.492 122.266 122.820 -0.104 0.000 2.067 156 A HA 0.101 4.420 4.320 -0.002 0.000 0.219 156 A C 1.881 179.419 177.584 -0.077 0.000 1.158 156 A CA 1.093 53.083 52.037 -0.078 0.000 0.661 156 A CB -0.457 18.495 19.000 -0.079 0.000 0.801 156 A HN 0.465 nan 8.150 nan 0.000 0.452 157 L N -1.312 119.848 121.223 -0.106 0.000 2.591 157 L HA 0.172 4.511 4.340 -0.002 0.000 0.228 157 L C 1.562 178.396 176.870 -0.060 0.000 1.133 157 L CA 0.529 55.313 54.840 -0.094 0.000 0.880 157 L CB -0.244 41.732 42.059 -0.138 0.000 1.033 157 L HN 0.563 nan 8.230 nan 0.000 0.450 158 G N 0.397 109.168 108.800 -0.048 0.000 2.149 158 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.235 158 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.235 158 G C -0.278 174.618 174.900 -0.007 0.000 1.018 158 G CA -0.320 44.781 45.100 0.002 0.000 0.728 158 G HN 0.076 nan 8.290 nan 0.000 0.508 159 L N 0.699 121.860 121.223 -0.103 0.000 2.334 159 L HA 0.655 4.994 4.340 -0.002 0.000 0.272 159 L C 0.208 176.986 176.870 -0.153 0.000 1.020 159 L CA -1.104 53.606 54.840 -0.216 0.000 0.812 159 L CB 1.391 43.300 42.059 -0.250 0.000 1.264 159 L HN 0.095 nan 8.230 nan 0.000 0.439 160 D N 1.198 121.510 120.400 -0.147 0.000 2.294 160 D HA 0.757 5.396 4.640 -0.002 0.000 0.250 160 D C -0.645 175.698 176.300 0.072 0.000 1.058 160 D CA -0.033 53.965 54.000 -0.004 0.000 0.950 160 D CB 2.216 43.101 40.800 0.141 0.000 1.158 160 D HN 0.626 nan 8.370 nan 0.000 0.453 161 A N 0.496 123.349 122.820 0.054 0.000 2.590 161 A HA 0.489 4.808 4.320 -0.002 0.000 0.294 161 A C -1.811 175.812 177.584 0.065 0.000 1.046 161 A CA -0.641 51.482 52.037 0.143 0.000 0.684 161 A CB 1.434 20.465 19.000 0.052 0.000 1.279 161 A HN 0.308 nan 8.150 nan 0.000 0.415 162 V N 2.739 122.742 119.914 0.148 0.000 2.623 162 V HA 0.785 4.904 4.120 -0.002 0.000 0.304 162 V C -2.743 173.382 176.094 0.051 0.000 1.054 162 V CA -2.050 60.281 62.300 0.052 0.000 0.882 162 V CB 2.547 34.392 31.823 0.037 0.000 1.002 162 V HN 0.766 nan 8.190 nan 0.000 0.424 163 P HA 0.433 nan 4.420 nan 0.000 0.287 163 P C -0.811 176.491 177.300 0.004 0.000 1.281 163 P CA -0.034 63.059 63.100 -0.013 0.000 0.781 163 P CB 0.959 32.635 31.700 -0.040 0.000 0.903 164 I N 3.030 123.593 120.570 -0.011 0.000 2.378 164 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 164 I C 1.251 177.447 176.117 0.130 0.000 0.992 164 I CA -0.205 61.109 61.300 0.023 0.000 1.154 164 I CB 2.039 40.017 38.000 -0.036 0.000 1.315 164 I HN 0.340 nan 8.210 nan 0.000 0.448 165 E N 3.493 123.788 120.200 0.159 0.000 2.511 165 E HA 0.146 4.495 4.350 -0.002 0.000 0.209 165 E C 1.006 177.599 176.600 -0.011 0.000 0.986 165 E CA -0.209 56.299 56.400 0.181 0.000 0.974 165 E CB 0.852 30.632 29.700 0.133 0.000 1.030 165 E HN 0.794 nan 8.360 nan 0.000 0.490 166 G N 1.799 110.593 108.800 -0.010 0.000 3.161 166 G HA2 0.389 4.348 3.960 -0.002 0.000 0.293 166 G HA3 0.389 4.348 3.960 -0.002 0.000 0.293 166 G C -0.480 174.013 174.900 -0.678 0.000 0.893 166 G CA -0.170 44.739 45.100 -0.320 0.000 1.756 166 G HN 0.114 nan 8.290 nan 0.000 0.549 167 F N -1.158 118.106 119.950 -1.143 0.000 2.745 167 F HA 0.624 5.150 4.527 -0.001 0.000 0.316 167 F C -1.326 174.111 175.800 -0.604 0.000 1.155 167 F CA -1.931 55.625 58.000 -0.740 0.000 0.937 167 F CB 1.486 40.306 39.000 -0.301 0.000 1.361 167 F HN 0.074 nan 8.300 nan 0.000 0.472 168 D N 1.249 121.612 120.400 -0.062 0.000 2.428 168 D HA 0.542 5.181 4.640 -0.002 0.000 0.221 168 D C 0.954 177.288 176.300 0.056 0.000 1.123 168 D CA 0.079 54.086 54.000 0.012 0.000 0.869 168 D CB 1.714 42.630 40.800 0.193 0.000 1.032 168 D HN 0.880 nan 8.370 nan 0.000 0.506 169 A N 3.744 126.468 122.820 -0.161 0.000 1.986 169 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 169 A C 2.146 179.804 177.584 0.124 0.000 1.171 169 A CA 1.946 54.010 52.037 0.045 0.000 0.640 169 A CB -0.626 18.337 19.000 -0.062 0.000 0.811 169 A HN 0.649 nan 8.150 nan 0.000 0.451 170 A N -0.125 122.745 122.820 0.082 0.000 1.898 170 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 170 A C 2.119 179.768 177.584 0.108 0.000 1.181 170 A CA 1.389 53.478 52.037 0.085 0.000 0.620 170 A CB -0.531 18.507 19.000 0.063 0.000 0.819 170 A HN 0.500 nan 8.150 nan 0.000 0.442 171 I N -0.459 120.186 120.570 0.125 0.000 2.179 171 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 171 I C 2.505 178.720 176.117 0.163 0.000 1.088 171 I CA 1.034 62.410 61.300 0.127 0.000 1.357 171 I CB -0.376 37.704 38.000 0.133 0.000 1.051 171 I HN 0.299 nan 8.210 nan 0.000 0.409 172 L N 0.574 121.932 121.223 0.225 0.000 2.012 172 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 172 L C 2.236 179.279 176.870 0.288 0.000 1.073 172 L CA 1.859 56.863 54.840 0.273 0.000 0.748 172 L CB -0.620 41.585 42.059 0.243 0.000 0.891 172 L HN 0.292 nan 8.230 nan 0.000 0.431 173 D N -0.149 120.376 120.400 0.208 0.000 2.097 173 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 173 D C 2.145 178.535 176.300 0.151 0.000 0.989 173 D CA 1.512 55.613 54.000 0.168 0.000 0.827 173 D CB -0.061 40.813 40.800 0.124 0.000 0.966 173 D HN 0.354 nan 8.370 nan 0.000 0.456 174 A N 0.740 123.629 122.820 0.114 0.000 1.858 174 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 174 A C 2.106 179.710 177.584 0.034 0.000 1.190 174 A CA 1.883 53.959 52.037 0.066 0.000 0.617 174 A CB -0.694 18.336 19.000 0.049 0.000 0.827 174 A HN 0.173 nan 8.150 nan 0.000 0.443 175 E N -1.247 118.971 120.200 0.029 0.000 2.331 175 E HA -0.136 4.213 4.350 -0.002 0.000 0.199 175 E C 0.751 177.130 176.600 -0.369 0.000 1.008 175 E CA 1.189 57.505 56.400 -0.139 0.000 0.843 175 E CB -0.342 29.286 29.700 -0.121 0.000 0.761 175 E HN 0.623 nan 8.360 nan 0.000 0.507 176 F N -1.423 118.527 119.950 -0.001 0.000 2.746 176 F HA 0.352 4.878 4.527 -0.002 0.000 0.320 176 F C 1.192 176.984 175.800 -0.013 0.000 1.097 176 F CA 0.224 58.216 58.000 -0.014 0.000 1.195 176 F CB 1.110 40.094 39.000 -0.027 0.000 1.056 176 F HN 0.056 nan 8.300 nan 0.000 0.562 177 G N 1.785 110.651 108.800 0.110 0.000 2.350 177 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.298 177 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.298 177 G C 0.829 175.782 174.900 0.089 0.000 1.037 177 G CA 0.508 45.651 45.100 0.072 0.000 1.074 177 G HN 0.428 nan 8.290 nan 0.000 0.511 178 L N -0.067 121.221 121.223 0.109 0.000 2.162 178 L HA 0.008 4.347 4.340 -0.002 0.000 0.205 178 L C 3.022 179.940 176.870 0.080 0.000 1.086 178 L CA 1.573 56.479 54.840 0.111 0.000 0.778 178 L CB -0.477 41.653 42.059 0.119 0.000 0.928 178 L HN 0.623 nan 8.230 nan 0.000 0.446 179 K N 1.340 121.772 120.400 0.052 0.000 2.063 179 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 179 K C 1.682 178.274 176.600 -0.014 0.000 1.048 179 K CA 1.938 58.234 56.287 0.015 0.000 0.928 179 K CB -0.488 32.023 32.500 0.018 0.000 0.713 179 K HN 0.492 nan 8.250 nan 0.000 0.442 180 E N 1.776 121.977 120.200 0.001 0.000 2.204 180 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 180 E C 1.330 177.914 176.600 -0.026 0.000 0.989 180 E CA 1.101 57.495 56.400 -0.010 0.000 0.824 180 E CB -0.132 29.572 29.700 0.005 0.000 0.756 180 E HN 0.476 nan 8.360 nan 0.000 0.477 181 K N -0.008 120.383 120.400 -0.013 0.000 2.400 181 K HA 0.125 4.444 4.320 -0.002 0.000 0.194 181 K C 0.935 177.373 176.600 -0.270 0.000 1.033 181 K CA 0.496 56.768 56.287 -0.025 0.000 1.021 181 K CB 0.466 33.039 32.500 0.123 0.000 0.808 181 K HN 0.326 nan 8.250 nan 0.000 0.505 182 G N 0.715 109.345 108.800 -0.283 0.000 2.130 182 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 182 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 182 G C -0.520 173.998 174.900 -0.636 0.000 0.999 182 G CA -0.328 44.490 45.100 -0.469 0.000 0.686 182 G HN 0.236 nan 8.290 nan 0.000 0.515 183 Y N -0.730 119.509 120.300 -0.101 0.000 2.633 183 Y HA 0.808 5.357 4.550 -0.002 0.000 0.339 183 Y C 0.577 176.451 175.900 -0.043 0.000 1.045 183 Y CA -0.787 57.256 58.100 -0.095 0.000 1.098 183 Y CB 2.239 40.620 38.460 -0.131 0.000 1.296 183 Y HN 0.099 nan 8.280 nan 0.000 0.494 184 T N 0.757 115.411 114.554 0.166 0.000 2.993 184 T HA 0.328 4.678 4.350 -0.002 0.000 0.312 184 T C -1.088 173.689 174.700 0.129 0.000 1.115 184 T CA -1.137 61.035 62.100 0.121 0.000 1.027 184 T CB 1.199 70.122 68.868 0.092 0.000 1.116 184 T HN 0.643 nan 8.240 nan 0.000 0.464 185 S N 2.666 118.456 115.700 0.150 0.000 2.545 185 S HA 0.538 5.007 4.470 -0.002 0.000 0.275 185 S C 0.794 175.572 174.600 0.298 0.000 1.299 185 S CA -0.770 57.537 58.200 0.177 0.000 1.048 185 S CB 0.606 63.911 63.200 0.176 0.000 0.938 185 S HN 0.627 nan 8.310 nan 0.000 0.496 186 L N 1.870 123.249 121.223 0.261 0.000 2.588 186 L HA 0.373 4.712 4.340 -0.002 0.000 0.194 186 L C -0.392 176.658 176.870 0.301 0.000 1.070 186 L CA -0.023 54.981 54.840 0.274 0.000 0.852 186 L CB 0.063 42.233 42.059 0.185 0.000 1.199 186 L HN 0.481 nan 8.230 nan 0.000 0.486 187 V N 0.579 120.528 119.914 0.059 0.000 2.789 187 V HA 0.451 4.570 4.120 -0.002 0.000 0.311 187 V C -0.548 175.451 176.094 -0.158 0.000 1.073 187 V CA -0.742 61.519 62.300 -0.065 0.000 0.921 187 V CB 2.623 34.203 31.823 -0.404 0.000 1.009 187 V HN -0.156 nan 8.190 nan 0.000 0.426 188 V N 3.997 123.740 119.914 -0.285 0.000 2.459 188 V HA 0.578 4.697 4.120 -0.002 0.000 0.295 188 V C -0.402 175.605 176.094 -0.146 0.000 1.029 188 V CA -0.596 61.502 62.300 -0.337 0.000 0.874 188 V CB 1.882 33.351 31.823 -0.590 0.000 0.985 188 V HN 0.616 nan 8.190 nan 0.000 0.438 189 V N 6.240 126.103 119.914 -0.086 0.000 2.380 189 V HA 0.336 4.455 4.120 -0.002 0.000 0.272 189 V C -2.607 173.477 176.094 -0.016 0.000 1.011 189 V CA -1.640 60.660 62.300 0.000 0.000 0.826 189 V CB 1.425 33.322 31.823 0.123 0.000 1.040 189 V HN 0.721 nan 8.190 nan 0.000 0.441 190 P HA 0.331 nan 4.420 nan 0.000 0.275 190 P C -0.702 176.467 177.300 -0.217 0.000 1.227 190 P CA 0.005 62.995 63.100 -0.184 0.000 0.781 190 P CB 1.568 33.134 31.700 -0.223 0.000 0.906 191 V N 2.014 121.743 119.914 -0.308 0.000 2.760 191 V HA 0.942 5.061 4.120 -0.002 0.000 0.309 191 V C -0.296 175.600 176.094 -0.331 0.000 1.077 191 V CA 0.254 62.412 62.300 -0.237 0.000 0.910 191 V CB 1.564 33.351 31.823 -0.059 0.000 1.008 191 V HN 0.778 nan 8.190 nan 0.000 0.424 192 G N 4.815 113.463 108.800 -0.255 0.000 2.825 192 G HA2 0.365 4.324 3.960 -0.002 0.000 0.100 192 G HA3 0.365 4.324 3.960 -0.002 0.000 0.100 192 G C -1.089 173.674 174.900 -0.228 0.000 1.195 192 G CA -0.284 44.703 45.100 -0.189 0.000 1.317 192 G HN 0.942 nan 8.290 nan 0.000 0.632 193 H N 0.850 120.091 119.070 0.286 0.000 2.771 193 H HA 0.367 4.922 4.556 -0.002 0.000 0.361 193 H C -0.550 174.951 175.328 0.288 0.000 1.108 193 H CA -0.406 55.781 56.048 0.231 0.000 1.201 193 H CB 1.709 31.511 29.762 0.067 0.000 1.681 193 H HN 0.785 nan 8.280 nan 0.000 0.534 194 H N 0.885 120.088 119.070 0.220 0.000 2.690 194 H HA 0.278 4.833 4.556 -0.002 0.000 0.365 194 H C -0.308 175.069 175.328 0.080 0.000 1.142 194 H CA -0.304 55.771 56.048 0.045 0.000 1.417 194 H CB 0.969 30.730 29.762 -0.003 0.000 1.446 194 H HN 0.538 nan 8.280 nan 0.000 0.599 195 S N 1.040 116.801 115.700 0.102 0.000 2.745 195 S HA 0.242 4.711 4.470 -0.002 0.000 0.292 195 S C 1.440 176.111 174.600 0.118 0.000 1.133 195 S CA -0.296 57.938 58.200 0.056 0.000 0.998 195 S CB 1.110 64.355 63.200 0.074 0.000 1.087 195 S HN 0.655 nan 8.310 nan 0.000 0.551 196 V N -1.302 118.659 119.914 0.078 0.000 3.141 196 V HA 0.020 4.139 4.120 -0.002 0.000 0.265 196 V C 1.531 177.686 176.094 0.101 0.000 1.126 196 V CA 1.062 63.420 62.300 0.097 0.000 1.141 196 V CB -1.260 30.599 31.823 0.059 0.000 0.743 196 V HN 0.799 nan 8.190 nan 0.000 0.492 197 E N 0.780 121.038 120.200 0.096 0.000 2.482 197 E HA -0.015 4.334 4.350 -0.002 0.000 0.196 197 E C 0.516 177.182 176.600 0.111 0.000 1.047 197 E CA 0.312 56.777 56.400 0.108 0.000 0.869 197 E CB -0.243 29.517 29.700 0.100 0.000 0.836 197 E HN 0.636 nan 8.360 nan 0.000 0.520 198 D N 1.181 121.615 120.400 0.057 0.000 2.441 198 D HA -0.051 4.588 4.640 -0.002 0.000 0.243 198 D C 0.861 177.096 176.300 -0.108 0.000 1.257 198 D CA -0.397 53.551 54.000 -0.087 0.000 1.027 198 D CB -0.377 40.385 40.800 -0.063 0.000 1.084 198 D HN 0.023 nan 8.370 nan 0.000 0.514 199 F N 2.235 122.182 119.950 -0.004 0.000 2.408 199 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 199 F C 1.452 177.227 175.800 -0.042 0.000 1.090 199 F CA 0.304 58.294 58.000 -0.017 0.000 1.427 199 F CB -0.688 38.312 39.000 -0.000 0.000 1.070 199 F HN 0.157 nan 8.300 nan 0.000 0.549 200 N N 0.567 118.960 118.700 -0.512 0.000 2.422 200 N HA 0.132 4.871 4.740 -0.002 0.000 0.181 200 N C 1.779 177.075 175.510 -0.356 0.000 1.080 200 N CA 0.775 53.634 53.050 -0.318 0.000 0.893 200 N CB -0.124 38.133 38.487 -0.383 0.000 0.973 200 N HN 0.346 nan 8.380 nan 0.000 0.456 201 A N -0.735 121.780 122.820 -0.508 0.000 1.968 201 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 201 A C 2.164 179.448 177.584 -0.501 0.000 1.169 201 A CA 1.920 53.418 52.037 -0.898 0.000 0.638 201 A CB -0.858 17.633 19.000 -0.847 0.000 0.812 201 A HN 0.466 nan 8.150 nan 0.000 0.446 202 T N -2.915 111.489 114.554 -0.249 0.000 3.037 202 T HA 0.351 4.700 4.350 -0.002 0.000 0.251 202 T C 0.672 175.322 174.700 -0.083 0.000 1.079 202 T CA -0.233 61.789 62.100 -0.131 0.000 1.067 202 T CB -0.400 68.436 68.868 -0.053 0.000 0.948 202 T HN 0.179 nan 8.240 nan 0.000 0.496 203 L N 3.227 124.412 121.223 -0.063 0.000 2.461 203 L HA 0.331 4.670 4.340 -0.002 0.000 0.272 203 L C -1.704 175.148 176.870 -0.031 0.000 1.197 203 L CA -1.906 52.929 54.840 -0.009 0.000 0.836 203 L CB 0.268 42.362 42.059 0.057 0.000 1.105 203 L HN 0.201 nan 8.230 nan 0.000 0.477 204 P HA 0.087 nan 4.420 nan 0.000 0.275 204 P C -0.985 176.316 177.300 0.002 0.000 1.227 204 P CA -0.530 62.564 63.100 -0.010 0.000 0.781 204 P CB 0.775 32.474 31.700 -0.002 0.000 0.906 205 K N 1.654 122.054 120.400 -0.000 0.000 2.379 205 K HA 0.233 4.553 4.320 -0.002 0.000 0.284 205 K C -0.164 176.446 176.600 0.015 0.000 1.044 205 K CA -0.122 56.172 56.287 0.012 0.000 0.974 205 K CB 0.161 32.667 32.500 0.011 0.000 0.962 205 K HN 0.347 nan 8.250 nan 0.000 0.474 206 S N 4.018 119.732 115.700 0.022 0.000 2.454 206 S HA 0.551 5.020 4.470 -0.002 0.000 0.306 206 S C -1.210 173.403 174.600 0.022 0.000 1.100 206 S CA -0.888 57.325 58.200 0.022 0.000 1.087 206 S CB 0.566 63.782 63.200 0.025 0.000 1.019 206 S HN 0.588 nan 8.310 nan 0.000 0.480 207 R N 2.532 123.044 120.500 0.019 0.000 2.707 207 R HA 0.445 4.784 4.340 -0.002 0.000 0.272 207 R C -1.424 174.886 176.300 0.017 0.000 1.011 207 R CA -0.883 55.228 56.100 0.019 0.000 0.893 207 R CB 0.824 31.134 30.300 0.018 0.000 1.233 207 R HN 0.500 nan 8.270 nan 0.000 0.464 208 L N 2.727 123.960 121.223 0.017 0.000 2.467 208 L HA 0.305 4.644 4.340 -0.002 0.000 0.270 208 L C -1.669 175.209 176.870 0.014 0.000 1.205 208 L CA -1.297 53.552 54.840 0.015 0.000 0.828 208 L CB -0.528 41.541 42.059 0.016 0.000 1.101 208 L HN 0.420 nan 8.230 nan 0.000 0.479 209 P HA 0.150 nan 4.420 nan 0.000 0.272 209 P C 0.032 177.339 177.300 0.012 0.000 1.223 209 P CA -0.387 62.720 63.100 0.011 0.000 0.784 209 P CB 0.443 32.148 31.700 0.010 0.000 0.923 210 Q N 1.082 120.889 119.800 0.011 0.000 2.291 210 Q HA -0.173 4.166 4.340 -0.002 0.000 0.206 210 Q C 1.232 177.239 176.000 0.011 0.000 0.976 210 Q CA 1.321 57.131 55.803 0.012 0.000 0.875 210 Q CB -0.373 28.372 28.738 0.011 0.000 0.927 210 Q HN 0.541 nan 8.270 nan 0.000 0.450 211 N N -0.532 118.174 118.700 0.010 0.000 2.571 211 N HA -0.092 4.647 4.740 -0.002 0.000 0.189 211 N C 0.935 176.451 175.510 0.010 0.000 1.154 211 N CA 0.888 53.944 53.050 0.010 0.000 0.907 211 N CB -0.003 38.489 38.487 0.009 0.000 0.977 211 N HN 0.322 nan 8.380 nan 0.000 0.449 212 I N -0.896 119.680 120.570 0.011 0.000 3.443 212 I HA -0.011 4.158 4.170 -0.002 0.000 0.277 212 I C 1.513 177.638 176.117 0.013 0.000 1.169 212 I CA 0.971 62.278 61.300 0.011 0.000 1.419 212 I CB -0.165 37.842 38.000 0.011 0.000 1.331 212 I HN 0.204 nan 8.210 nan 0.000 0.458 213 T N -0.522 114.040 114.554 0.014 0.000 3.054 213 T HA 0.176 4.525 4.350 -0.002 0.000 0.259 213 T C 0.539 175.249 174.700 0.016 0.000 1.092 213 T CA 0.288 62.397 62.100 0.015 0.000 1.121 213 T CB 0.091 68.969 68.868 0.016 0.000 0.912 213 T HN 0.068 nan 8.240 nan 0.000 0.489 214 L N 1.611 122.843 121.223 0.015 0.000 2.346 214 L HA 0.577 4.916 4.340 -0.002 0.000 0.276 214 L C -1.254 175.625 176.870 0.014 0.000 1.006 214 L CA -0.518 54.331 54.840 0.015 0.000 0.817 214 L CB 2.205 44.273 42.059 0.015 0.000 1.272 214 L HN -0.029 nan 8.230 nan 0.000 0.421 215 T N 2.914 117.477 114.554 0.015 0.000 2.912 215 T HA 0.247 4.596 4.350 -0.002 0.000 0.326 215 T C -0.508 174.201 174.700 0.014 0.000 1.080 215 T CA -0.373 61.735 62.100 0.014 0.000 1.000 215 T CB 0.783 69.660 68.868 0.014 0.000 1.008 215 T HN 0.518 nan 8.240 nan 0.000 0.473 216 E N 3.150 123.358 120.200 0.013 0.000 2.070 216 E HA 0.415 4.764 4.350 -0.002 0.000 0.282 216 E C 0.097 176.704 176.600 0.013 0.000 1.104 216 E CA -0.399 56.009 56.400 0.013 0.000 0.876 216 E CB 0.366 30.073 29.700 0.012 0.000 1.055 216 E HN 0.554 nan 8.360 nan 0.000 0.401 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556