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 1t5b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKVLVLKSS ILAGYSQSGQ LTDYFIEQWR EKHVADEITV RDLAANPVPV DATA SEQUENCE LDGELVGAMR XXDAPLTPRQ QDALALSDEL IAELKAHDVI VIAAPMYNFN DATA SEQUENCE IPTQLKNYFD LIARAGITFR YTEKGPEGLV TGKRAVVLSS RGGIHKDTPT DATA SEQUENCE DLIAPYLKVF LGFIGITDVN FVFAEGIAYG PEVAAKAQAD AKAAIDSVVA DATA SEQUENCE A 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 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 S N 3.091 118.860 115.700 0.115 0.000 2.568 2 S HA 0.686 5.156 4.470 -0.000 0.000 0.302 2 S C -0.945 173.692 174.600 0.061 0.000 1.082 2 S CA -0.831 57.425 58.200 0.094 0.000 1.009 2 S CB 2.252 65.548 63.200 0.161 0.000 1.069 2 S HN 0.550 nan 8.310 nan 0.000 0.500 3 K N 1.644 122.040 120.400 -0.007 0.000 2.235 3 K HA 0.592 4.912 4.320 -0.000 0.000 0.266 3 K C -1.319 175.294 176.600 0.023 0.000 0.980 3 K CA -0.547 55.726 56.287 -0.022 0.000 0.849 3 K CB 1.582 33.954 32.500 -0.212 0.000 1.098 3 K HN 0.294 nan 8.250 nan 0.000 0.445 4 V N 4.438 124.354 119.914 0.004 0.000 2.398 4 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 4 V C -0.749 175.291 176.094 -0.090 0.000 1.026 4 V CA -0.977 61.223 62.300 -0.165 0.000 0.868 4 V CB 1.337 32.880 31.823 -0.466 0.000 0.982 4 V HN 0.530 nan 8.190 nan 0.000 0.443 5 L N 6.801 127.881 121.223 -0.238 0.000 2.287 5 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 5 L C -0.512 176.160 176.870 -0.329 0.000 1.022 5 L CA 0.060 54.634 54.840 -0.442 0.000 0.814 5 L CB 1.664 43.371 42.059 -0.586 0.000 1.217 5 L HN 0.440 nan 8.230 nan 0.000 0.420 6 V N 6.815 126.555 119.914 -0.291 0.000 2.384 6 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 6 V C -0.100 175.835 176.094 -0.265 0.000 1.020 6 V CA -0.500 61.639 62.300 -0.267 0.000 0.850 6 V CB 1.457 33.163 31.823 -0.195 0.000 0.987 6 V HN 0.588 nan 8.190 nan 0.000 0.436 7 L N 5.899 126.945 121.223 -0.295 0.000 2.277 7 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 7 L C 0.197 176.899 176.870 -0.279 0.000 1.028 7 L CA -0.357 54.280 54.840 -0.337 0.000 0.835 7 L CB 0.962 42.748 42.059 -0.455 0.000 1.215 7 L HN 0.534 nan 8.230 nan 0.000 0.425 8 K N 1.260 121.523 120.400 -0.229 0.000 2.143 8 K HA 0.362 4.682 4.320 -0.000 0.000 0.272 8 K C 0.570 177.059 176.600 -0.186 0.000 1.001 8 K CA -0.221 55.961 56.287 -0.176 0.000 0.915 8 K CB 1.720 34.148 32.500 -0.121 0.000 1.047 8 K HN 0.637 nan 8.250 nan 0.000 0.458 9 S N -0.545 115.052 115.700 -0.171 0.000 2.744 9 S HA 0.008 4.478 4.470 -0.000 0.000 0.265 9 S C 0.505 175.036 174.600 -0.115 0.000 1.065 9 S CA -0.495 57.599 58.200 -0.175 0.000 1.191 9 S CB 0.476 63.523 63.200 -0.255 0.000 1.150 9 S HN 0.414 nan 8.310 nan 0.000 0.646 10 S N 2.014 117.675 115.700 -0.065 0.000 2.568 10 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 10 S C 1.061 175.725 174.600 0.107 0.000 1.338 10 S CA -0.315 57.922 58.200 0.061 0.000 1.045 10 S CB 0.002 63.247 63.200 0.075 0.000 0.873 10 S HN 0.605 nan 8.310 nan 0.000 0.516 11 I N 2.338 123.031 120.570 0.206 0.000 3.904 11 I HA 0.299 4.469 4.170 -0.000 0.000 0.333 11 I C 0.429 176.592 176.117 0.076 0.000 1.361 11 I CA 0.147 61.514 61.300 0.112 0.000 1.116 11 I CB -0.125 37.935 38.000 0.100 0.000 1.028 11 I HN 0.469 nan 8.210 nan 0.000 0.398 12 L N 1.550 122.834 121.223 0.101 0.000 2.628 12 L HA 0.484 4.823 4.340 -0.000 0.000 0.229 12 L C 1.684 178.638 176.870 0.140 0.000 1.137 12 L CA 0.274 55.181 54.840 0.111 0.000 0.909 12 L CB -0.450 41.683 42.059 0.124 0.000 1.137 12 L HN 0.519 nan 8.230 nan 0.000 0.470 13 A N 1.197 124.067 122.820 0.082 0.000 5.395 13 A HA -0.353 3.966 4.320 -0.000 0.000 0.324 13 A C 1.702 179.290 177.584 0.007 0.000 1.813 13 A CA 1.361 53.425 52.037 0.045 0.000 0.714 13 A CB -1.887 17.147 19.000 0.056 0.000 1.374 13 A HN 0.451 nan 8.150 nan 0.000 0.390 14 G N -3.145 105.611 108.800 -0.074 0.000 2.498 14 G HA2 0.057 4.016 3.960 -0.000 0.000 0.219 14 G HA3 0.057 4.016 3.960 -0.000 0.000 0.219 14 G C 0.967 175.678 174.900 -0.314 0.000 1.119 14 G CA 1.805 46.771 45.100 -0.222 0.000 0.766 14 G HN 0.739 nan 8.290 nan 0.000 0.552 15 Y N 0.572 120.876 120.300 0.007 0.000 2.466 15 Y HA 0.331 4.881 4.550 -0.000 0.000 0.272 15 Y C 1.755 177.663 175.900 0.013 0.000 1.169 15 Y CA -0.560 57.544 58.100 0.007 0.000 1.285 15 Y CB 0.125 38.584 38.460 -0.001 0.000 1.078 15 Y HN 0.099 nan 8.280 nan 0.000 0.523 16 S N 0.965 116.731 115.700 0.109 0.000 2.525 16 S HA -0.043 4.426 4.470 -0.000 0.000 0.285 16 S C 1.297 175.938 174.600 0.068 0.000 1.283 16 S CA -0.394 57.859 58.200 0.089 0.000 1.072 16 S CB 0.636 63.871 63.200 0.058 0.000 0.867 16 S HN 0.333 nan 8.310 nan 0.000 0.492 17 Q N 3.313 123.158 119.800 0.074 0.000 2.049 17 Q HA -0.067 4.272 4.340 -0.000 0.000 0.198 17 Q C 2.534 178.561 176.000 0.046 0.000 0.971 17 Q CA 1.901 57.740 55.803 0.059 0.000 0.833 17 Q CB -0.920 27.855 28.738 0.061 0.000 0.896 17 Q HN 0.970 nan 8.270 nan 0.000 0.434 18 S N -0.243 115.479 115.700 0.036 0.000 2.402 18 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 18 S C 2.046 176.649 174.600 0.006 0.000 1.021 18 S CA 1.135 59.340 58.200 0.009 0.000 0.974 18 S CB -0.624 62.559 63.200 -0.029 0.000 0.800 18 S HN 0.393 nan 8.310 nan 0.000 0.484 19 G N 1.136 109.943 108.800 0.011 0.000 2.408 19 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.217 19 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.217 19 G C 1.526 176.444 174.900 0.029 0.000 1.150 19 G CA 0.623 45.727 45.100 0.006 0.000 0.776 19 G HN 0.595 nan 8.290 nan 0.000 0.542 20 Q N -0.420 119.404 119.800 0.040 0.000 2.167 20 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 20 Q C 2.586 178.648 176.000 0.103 0.000 0.970 20 Q CA 0.563 56.402 55.803 0.059 0.000 0.855 20 Q CB -0.151 28.614 28.738 0.045 0.000 0.911 20 Q HN 0.427 nan 8.270 nan 0.000 0.438 21 L N 0.182 121.461 121.223 0.093 0.000 2.109 21 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 21 L C 2.696 179.683 176.870 0.195 0.000 1.086 21 L CA 1.542 56.468 54.840 0.142 0.000 0.760 21 L CB -0.733 41.382 42.059 0.093 0.000 0.910 21 L HN 0.405 nan 8.230 nan 0.000 0.437 22 T N -4.255 110.364 114.554 0.107 0.000 2.867 22 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 22 T C 1.476 176.268 174.700 0.153 0.000 1.057 22 T CA 1.133 63.289 62.100 0.093 0.000 1.136 22 T CB -0.269 68.588 68.868 -0.019 0.000 0.874 22 T HN 0.170 nan 8.240 nan 0.000 0.466 23 D N 0.236 120.713 120.400 0.128 0.000 2.117 23 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 23 D C 1.640 178.035 176.300 0.157 0.000 0.987 23 D CA 1.038 55.108 54.000 0.117 0.000 0.829 23 D CB -0.510 40.342 40.800 0.088 0.000 0.961 23 D HN 0.518 nan 8.370 nan 0.000 0.460 24 Y N 0.302 120.662 120.300 0.101 0.000 2.200 24 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 24 Y C 2.150 178.127 175.900 0.128 0.000 1.137 24 Y CA 1.190 59.347 58.100 0.095 0.000 1.163 24 Y CB -0.563 37.949 38.460 0.086 0.000 0.988 24 Y HN -0.085 nan 8.280 nan 0.000 0.518 25 F N 0.274 120.277 119.950 0.088 0.000 2.095 25 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 25 F C 2.115 177.933 175.800 0.030 0.000 1.104 25 F CA 2.106 60.139 58.000 0.055 0.000 1.232 25 F CB -0.485 38.565 39.000 0.082 0.000 0.987 25 F HN 0.037 nan 8.300 nan 0.000 0.475 26 I N 0.199 120.934 120.570 0.275 0.000 2.163 26 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 26 I C 2.511 178.664 176.117 0.060 0.000 1.085 26 I CA 1.912 63.326 61.300 0.190 0.000 1.347 26 I CB -0.722 37.354 38.000 0.128 0.000 1.044 26 I HN 0.287 nan 8.210 nan 0.000 0.408 27 E N 0.646 120.823 120.200 -0.038 0.000 2.058 27 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 27 E C 2.215 178.705 176.600 -0.184 0.000 0.997 27 E CA 1.363 57.700 56.400 -0.105 0.000 0.801 27 E CB 0.085 29.699 29.700 -0.143 0.000 0.746 27 E HN 0.419 nan 8.360 nan 0.000 0.450 28 Q N -0.225 119.359 119.800 -0.360 0.000 2.119 28 Q HA -0.153 4.186 4.340 -0.000 0.000 0.201 28 Q C 1.845 177.711 176.000 -0.224 0.000 0.972 28 Q CA 0.951 56.529 55.803 -0.374 0.000 0.847 28 Q CB -0.594 27.804 28.738 -0.567 0.000 0.903 28 Q HN 0.557 nan 8.270 nan 0.000 0.433 29 W N 1.956 123.064 121.300 -0.319 0.000 2.358 29 W HA -0.128 4.532 4.660 -0.000 0.000 0.303 29 W C 1.687 178.206 176.519 -0.000 0.000 1.208 29 W CA 1.134 58.397 57.345 -0.137 0.000 1.274 29 W CB -0.021 29.349 29.460 -0.149 0.000 1.138 29 W HN 0.165 nan 8.180 nan 0.000 0.515 30 R N 0.137 120.743 120.500 0.177 0.000 2.120 30 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 30 R C 2.087 178.378 176.300 -0.015 0.000 1.123 30 R CA 1.558 57.724 56.100 0.111 0.000 0.975 30 R CB -0.378 29.969 30.300 0.077 0.000 0.866 30 R HN 0.283 nan 8.270 nan 0.000 0.446 31 E N 0.257 120.403 120.200 -0.090 0.000 2.046 31 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 31 E C 1.706 178.173 176.600 -0.221 0.000 0.982 31 E CA 1.056 57.373 56.400 -0.137 0.000 0.800 31 E CB 0.207 29.816 29.700 -0.151 0.000 0.756 31 E HN 0.038 nan 8.360 nan 0.000 0.449 32 K N -0.219 119.969 120.400 -0.354 0.000 2.243 32 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 32 K C -0.007 176.043 176.600 -0.917 0.000 1.051 32 K CA 0.797 56.701 56.287 -0.639 0.000 0.970 32 K CB 0.203 32.210 32.500 -0.821 0.000 0.755 32 K HN 0.128 nan 8.250 nan 0.000 0.465 33 H N -0.806 118.050 119.070 -0.358 0.000 2.448 33 H HA 0.121 4.677 4.556 -0.000 0.000 0.237 33 H C 0.604 175.892 175.328 -0.066 0.000 1.391 33 H CA -0.520 55.385 56.048 -0.238 0.000 1.477 33 H CB 0.656 30.203 29.762 -0.360 0.000 1.520 33 H HN -0.130 nan 8.280 nan 0.000 0.502 34 V N -1.024 118.883 119.914 -0.012 0.000 2.982 34 V HA -0.118 4.001 4.120 -0.000 0.000 0.265 34 V C 1.682 177.811 176.094 0.058 0.000 1.122 34 V CA 1.940 64.252 62.300 0.018 0.000 1.143 34 V CB -0.447 31.364 31.823 -0.019 0.000 0.726 34 V HN 0.620 nan 8.190 nan 0.000 0.507 35 A N -0.753 122.115 122.820 0.081 0.000 2.303 35 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 35 A C 0.613 178.266 177.584 0.116 0.000 1.205 35 A CA -0.002 52.083 52.037 0.080 0.000 0.875 35 A CB -0.266 18.770 19.000 0.060 0.000 0.910 35 A HN 0.528 nan 8.150 nan 0.000 0.501 36 D N 1.778 122.292 120.400 0.190 0.000 2.372 36 D HA 0.298 4.937 4.640 -0.000 0.000 0.243 36 D C -0.056 176.344 176.300 0.166 0.000 1.121 36 D CA 0.431 54.568 54.000 0.227 0.000 0.898 36 D CB 0.596 41.670 40.800 0.457 0.000 1.202 36 D HN 0.430 nan 8.370 nan 0.000 0.428 37 E N 1.386 121.651 120.200 0.108 0.000 2.216 37 E HA 0.380 4.729 4.350 -0.000 0.000 0.279 37 E C -0.242 176.399 176.600 0.069 0.000 0.997 37 E CA -0.738 55.708 56.400 0.077 0.000 0.817 37 E CB 1.669 31.397 29.700 0.046 0.000 1.096 37 E HN 0.251 nan 8.360 nan 0.000 0.393 38 I N 2.171 122.777 120.570 0.060 0.000 2.404 38 I HA 0.263 4.432 4.170 -0.000 0.000 0.293 38 I C -0.036 176.099 176.117 0.030 0.000 0.992 38 I CA -0.559 60.757 61.300 0.027 0.000 1.149 38 I CB 1.426 39.441 38.000 0.024 0.000 1.315 38 I HN 0.403 nan 8.210 nan 0.000 0.446 39 T N 5.580 120.134 114.554 -0.001 0.000 2.792 39 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 39 T C -0.200 174.425 174.700 -0.126 0.000 0.990 39 T CA -0.449 61.630 62.100 -0.035 0.000 0.960 39 T CB 2.107 70.961 68.868 -0.024 0.000 0.939 39 T HN 0.255 nan 8.240 nan 0.000 0.439 40 V N 3.894 123.751 119.914 -0.094 0.000 2.487 40 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 40 V C 0.010 176.036 176.094 -0.113 0.000 1.028 40 V CA -0.954 61.278 62.300 -0.114 0.000 0.860 40 V CB 1.712 33.489 31.823 -0.076 0.000 0.991 40 V HN 0.729 nan 8.190 nan 0.000 0.427 41 R N 2.937 123.346 120.500 -0.152 0.000 2.337 41 R HA 0.349 4.689 4.340 -0.000 0.000 0.319 41 R C -1.041 175.168 176.300 -0.152 0.000 0.954 41 R CA -0.524 55.493 56.100 -0.138 0.000 0.840 41 R CB 1.036 31.241 30.300 -0.159 0.000 1.164 41 R HN 0.764 nan 8.270 nan 0.000 0.472 42 D N 5.771 126.107 120.400 -0.107 0.000 2.380 42 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 42 D C 0.973 177.215 176.300 -0.096 0.000 1.154 42 D CA -0.213 53.727 54.000 -0.100 0.000 0.859 42 D CB 1.059 41.819 40.800 -0.066 0.000 1.045 42 D HN 0.649 nan 8.370 nan 0.000 0.495 43 L N 2.773 123.918 121.223 -0.130 0.000 2.622 43 L HA -0.009 4.331 4.340 -0.000 0.000 0.233 43 L C 2.026 178.856 176.870 -0.068 0.000 1.156 43 L CA 0.390 55.163 54.840 -0.112 0.000 0.866 43 L CB -0.092 41.862 42.059 -0.176 0.000 0.980 43 L HN 0.379 nan 8.230 nan 0.000 0.448 44 A N -0.247 122.540 122.820 -0.055 0.000 1.942 44 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 44 A C 2.473 180.046 177.584 -0.018 0.000 1.214 44 A CA 0.857 52.879 52.037 -0.025 0.000 0.686 44 A CB -0.325 18.669 19.000 -0.011 0.000 0.871 44 A HN 0.263 nan 8.150 nan 0.000 0.460 45 A N -0.211 122.595 122.820 -0.024 0.000 1.930 45 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 45 A C 1.244 178.819 177.584 -0.015 0.000 1.175 45 A CA 1.338 53.365 52.037 -0.017 0.000 0.627 45 A CB -0.413 18.575 19.000 -0.021 0.000 0.815 45 A HN 0.588 nan 8.150 nan 0.000 0.443 46 N N 0.508 119.195 118.700 -0.021 0.000 2.904 46 N HA 0.220 4.959 4.740 -0.000 0.000 0.257 46 N C -3.042 172.462 175.510 -0.011 0.000 1.363 46 N CA -1.604 51.438 53.050 -0.013 0.000 0.856 46 N CB 1.134 39.612 38.487 -0.016 0.000 1.166 46 N HN 0.127 nan 8.380 nan 0.000 0.499 47 P HA 0.016 nan 4.420 nan 0.000 0.268 47 P C -0.271 177.037 177.300 0.013 0.000 1.205 47 P CA -0.077 63.023 63.100 -0.001 0.000 0.771 47 P CB 1.572 33.272 31.700 -0.000 0.000 0.858 48 V N 5.357 125.285 119.914 0.022 0.000 2.481 48 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 48 V C -1.502 174.608 176.094 0.026 0.000 1.042 48 V CA -1.757 60.566 62.300 0.039 0.000 0.928 48 V CB 0.951 32.819 31.823 0.074 0.000 0.986 48 V HN 0.638 nan 8.190 nan 0.000 0.462 49 P HA 0.164 nan 4.420 nan 0.000 0.272 49 P C -0.433 176.879 177.300 0.019 0.000 1.240 49 P CA -0.128 62.983 63.100 0.019 0.000 0.791 49 P CB 0.824 32.535 31.700 0.018 0.000 0.978 50 V N 2.230 122.154 119.914 0.016 0.000 2.715 50 V HA -0.056 4.064 4.120 -0.000 0.000 0.299 50 V C 1.008 177.115 176.094 0.021 0.000 1.054 50 V CA -0.208 62.102 62.300 0.017 0.000 1.077 50 V CB 0.490 32.321 31.823 0.013 0.000 0.972 50 V HN 0.407 nan 8.190 nan 0.000 0.484 51 L N 6.527 127.765 121.223 0.025 0.000 2.407 51 L HA 0.341 4.681 4.340 -0.000 0.000 0.282 51 L C 0.054 176.939 176.870 0.026 0.000 1.110 51 L CA 0.212 55.070 54.840 0.030 0.000 0.863 51 L CB -0.122 41.961 42.059 0.041 0.000 1.207 51 L HN 0.876 nan 8.230 nan 0.000 0.454 52 D N 2.440 122.854 120.400 0.023 0.000 2.616 52 D HA 0.390 5.030 4.640 -0.000 0.000 0.260 52 D C 1.083 177.396 176.300 0.021 0.000 1.158 52 D CA -0.171 53.841 54.000 0.020 0.000 1.085 52 D CB 0.331 41.141 40.800 0.016 0.000 1.222 52 D HN 0.334 nan 8.370 nan 0.000 0.626 53 G N -0.719 108.092 108.800 0.018 0.000 2.440 53 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 53 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 53 G C 1.211 176.122 174.900 0.018 0.000 1.154 53 G CA 1.240 46.351 45.100 0.018 0.000 0.767 53 G HN 0.700 nan 8.290 nan 0.000 0.552 54 E N 0.023 120.233 120.200 0.016 0.000 2.047 54 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 54 E C 2.534 179.145 176.600 0.018 0.000 0.987 54 E CA 0.546 56.955 56.400 0.015 0.000 0.799 54 E CB -0.224 29.484 29.700 0.013 0.000 0.752 54 E HN 0.439 nan 8.360 nan 0.000 0.449 55 L N 0.539 121.773 121.223 0.019 0.000 2.056 55 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 55 L C 2.680 179.565 176.870 0.026 0.000 1.078 55 L CA 0.749 55.602 54.840 0.022 0.000 0.749 55 L CB -0.558 41.515 42.059 0.023 0.000 0.901 55 L HN 0.178 nan 8.230 nan 0.000 0.433 56 V N 0.688 120.620 119.914 0.030 0.000 2.594 56 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 56 V C 2.337 178.451 176.094 0.033 0.000 1.069 56 V CA 2.009 64.332 62.300 0.037 0.000 1.082 56 V CB -0.450 31.398 31.823 0.041 0.000 0.680 56 V HN 0.515 nan 8.190 nan 0.000 0.469 57 G N -0.813 108.003 108.800 0.026 0.000 2.408 57 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 57 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 57 G C 1.747 176.659 174.900 0.020 0.000 1.150 57 G CA 0.810 45.923 45.100 0.022 0.000 0.776 57 G HN 0.724 nan 8.290 nan 0.000 0.542 58 A N 0.423 123.255 122.820 0.019 0.000 2.024 58 A HA 0.101 4.420 4.320 -0.000 0.000 0.220 58 A C 1.875 179.468 177.584 0.014 0.000 1.164 58 A CA 1.089 53.136 52.037 0.015 0.000 0.643 58 A CB -0.275 18.734 19.000 0.015 0.000 0.806 58 A HN 0.398 nan 8.150 nan 0.000 0.451 59 M N -0.239 119.373 119.600 0.020 0.000 3.462 59 M HA 0.367 4.847 4.480 -0.000 0.000 0.219 59 M C -0.034 176.278 176.300 0.021 0.000 1.207 59 M CA -0.443 54.868 55.300 0.019 0.000 1.284 59 M CB 0.124 32.741 32.600 0.029 0.000 1.160 59 M HN 0.288 nan 8.290 nan 0.000 0.598 64 A N 1.853 124.675 122.820 0.004 0.000 2.540 64 A HA 0.436 4.756 4.320 -0.000 0.000 0.239 64 A C -1.881 175.706 177.584 0.004 0.000 1.061 64 A CA -0.448 51.592 52.037 0.005 0.000 0.758 64 A CB -0.377 18.626 19.000 0.006 0.000 0.991 64 A HN 0.291 nan 8.150 nan 0.000 0.502 65 P HA 0.268 nan 4.420 nan 0.000 0.271 65 P C -0.750 176.553 177.300 0.005 0.000 1.218 65 P CA -0.006 63.096 63.100 0.004 0.000 0.780 65 P CB 0.573 32.276 31.700 0.004 0.000 0.901 66 L N 1.970 123.196 121.223 0.005 0.000 2.357 66 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 66 L C 1.545 178.419 176.870 0.006 0.000 1.080 66 L CA -0.676 54.168 54.840 0.006 0.000 0.803 66 L CB 1.114 43.176 42.059 0.006 0.000 1.174 66 L HN 0.489 nan 8.230 nan 0.000 0.443 67 T N -1.193 113.365 114.554 0.007 0.000 2.788 67 T HA 0.181 4.531 4.350 -0.000 0.000 0.287 67 T C -1.942 172.762 174.700 0.006 0.000 1.007 67 T CA -1.485 60.619 62.100 0.006 0.000 1.005 67 T CB 1.035 69.907 68.868 0.007 0.000 1.012 67 T HN 0.344 nan 8.240 nan 0.000 0.530 68 P HA -0.049 nan 4.420 nan 0.000 0.216 68 P C 1.699 179.003 177.300 0.007 0.000 1.150 68 P CA 0.912 64.016 63.100 0.006 0.000 0.837 68 P CB 0.048 31.751 31.700 0.006 0.000 0.786 69 R N -0.113 120.391 120.500 0.008 0.000 2.075 69 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 69 R C 2.280 178.586 176.300 0.010 0.000 1.126 69 R CA 1.498 57.603 56.100 0.009 0.000 0.963 69 R CB -0.399 29.907 30.300 0.009 0.000 0.858 69 R HN 0.218 nan 8.270 nan 0.000 0.435 70 Q N -0.218 119.588 119.800 0.010 0.000 2.119 70 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 70 Q C 2.153 178.158 176.000 0.009 0.000 0.972 70 Q CA 1.605 57.414 55.803 0.011 0.000 0.847 70 Q CB 0.043 28.787 28.738 0.010 0.000 0.903 70 Q HN 0.498 nan 8.270 nan 0.000 0.433 71 Q N 0.603 120.408 119.800 0.008 0.000 2.050 71 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 71 Q C 1.645 177.650 176.000 0.008 0.000 0.980 71 Q CA 1.382 57.189 55.803 0.007 0.000 0.840 71 Q CB 0.009 28.750 28.738 0.006 0.000 0.898 71 Q HN 0.359 nan 8.270 nan 0.000 0.424 72 D N 0.373 120.778 120.400 0.009 0.000 2.117 72 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 72 D C 1.825 178.132 176.300 0.012 0.000 0.987 72 D CA 1.338 55.344 54.000 0.010 0.000 0.829 72 D CB -0.148 40.658 40.800 0.010 0.000 0.961 72 D HN 0.273 nan 8.370 nan 0.000 0.460 73 A N 0.863 123.690 122.820 0.012 0.000 1.933 73 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 73 A C 2.159 179.751 177.584 0.013 0.000 1.175 73 A CA 0.876 52.922 52.037 0.014 0.000 0.628 73 A CB -0.611 18.398 19.000 0.016 0.000 0.814 73 A HN 0.207 nan 8.150 nan 0.000 0.444 74 L N -0.290 120.939 121.223 0.010 0.000 2.056 74 L HA -0.009 4.330 4.340 -0.000 0.000 0.207 74 L C 2.688 179.562 176.870 0.006 0.000 1.078 74 L CA 2.059 56.903 54.840 0.007 0.000 0.749 74 L CB -0.836 41.226 42.059 0.005 0.000 0.901 74 L HN 0.339 nan 8.230 nan 0.000 0.433 75 A N -0.781 122.043 122.820 0.008 0.000 1.933 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 75 A C 2.224 179.815 177.584 0.013 0.000 1.175 75 A CA 1.899 53.941 52.037 0.009 0.000 0.628 75 A CB -0.954 18.052 19.000 0.009 0.000 0.814 75 A HN 0.465 nan 8.150 nan 0.000 0.444 76 L N -0.240 120.993 121.223 0.015 0.000 2.056 76 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 76 L C 2.584 179.465 176.870 0.018 0.000 1.078 76 L CA 2.559 57.412 54.840 0.021 0.000 0.749 76 L CB -0.878 41.195 42.059 0.024 0.000 0.901 76 L HN 0.349 nan 8.230 nan 0.000 0.433 77 S N -0.715 114.991 115.700 0.009 0.000 2.359 77 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 77 S C 1.738 176.336 174.600 -0.003 0.000 1.035 77 S CA 1.698 59.896 58.200 -0.003 0.000 1.018 77 S CB -0.481 62.718 63.200 -0.001 0.000 0.876 77 S HN 0.607 nan 8.310 nan 0.000 0.448 78 D N 0.928 121.329 120.400 0.002 0.000 2.123 78 D HA -0.102 4.537 4.640 -0.000 0.000 0.196 78 D C 1.992 178.300 176.300 0.013 0.000 0.992 78 D CA 1.261 55.262 54.000 0.002 0.000 0.833 78 D CB -0.525 40.276 40.800 0.002 0.000 0.954 78 D HN 0.669 nan 8.370 nan 0.000 0.455 79 E N 0.253 120.465 120.200 0.021 0.000 2.051 79 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 79 E C 2.287 178.918 176.600 0.052 0.000 0.991 79 E CA 0.625 57.046 56.400 0.034 0.000 0.799 79 E CB -0.085 29.637 29.700 0.035 0.000 0.748 79 E HN 0.223 nan 8.360 nan 0.000 0.449 80 L N 0.573 121.828 121.223 0.054 0.000 2.017 80 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 80 L C 2.628 179.535 176.870 0.062 0.000 1.073 80 L CA 0.993 55.886 54.840 0.088 0.000 0.745 80 L CB -0.414 41.668 42.059 0.039 0.000 0.894 80 L HN 0.239 nan 8.230 nan 0.000 0.432 81 I N -0.019 120.559 120.570 0.013 0.000 2.226 81 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 81 I C 2.839 178.976 176.117 0.034 0.000 1.100 81 I CA 1.134 62.440 61.300 0.010 0.000 1.374 81 I CB -0.471 37.522 38.000 -0.012 0.000 1.057 81 I HN 0.194 nan 8.210 nan 0.000 0.413 82 A N 0.293 123.134 122.820 0.034 0.000 1.902 82 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 82 A C 2.324 179.953 177.584 0.075 0.000 1.181 82 A CA 2.017 54.077 52.037 0.039 0.000 0.623 82 A CB -0.659 18.360 19.000 0.030 0.000 0.818 82 A HN 0.515 nan 8.150 nan 0.000 0.443 83 E N -0.600 119.660 120.200 0.101 0.000 2.051 83 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 83 E C 1.938 178.666 176.600 0.214 0.000 0.991 83 E CA 1.387 57.885 56.400 0.163 0.000 0.799 83 E CB -0.216 29.553 29.700 0.114 0.000 0.748 83 E HN 0.445 nan 8.360 nan 0.000 0.449 84 L N 1.534 122.844 121.223 0.146 0.000 2.017 84 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 84 L C 2.034 178.976 176.870 0.119 0.000 1.073 84 L CA 1.920 56.842 54.840 0.136 0.000 0.745 84 L CB -0.258 41.883 42.059 0.136 0.000 0.894 84 L HN -0.020 nan 8.230 nan 0.000 0.432 85 K N -0.674 119.775 120.400 0.082 0.000 2.211 85 K HA 0.003 4.322 4.320 -0.000 0.000 0.203 85 K C 1.881 178.505 176.600 0.040 0.000 1.050 85 K CA 0.959 57.272 56.287 0.043 0.000 0.945 85 K CB -0.238 32.271 32.500 0.015 0.000 0.732 85 K HN 0.474 nan 8.250 nan 0.000 0.451 86 A N 0.846 123.706 122.820 0.068 0.000 2.167 86 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 86 A C 0.091 177.570 177.584 -0.175 0.000 1.151 86 A CA 0.633 52.651 52.037 -0.032 0.000 0.735 86 A CB -0.239 18.737 19.000 -0.040 0.000 0.802 86 A HN 0.197 nan 8.150 nan 0.000 0.467 87 H N -1.310 117.746 119.070 -0.024 0.000 2.567 87 H HA 0.408 4.964 4.556 -0.000 0.000 0.345 87 H C 0.132 175.430 175.328 -0.050 0.000 1.169 87 H CA -0.563 55.458 56.048 -0.044 0.000 1.227 87 H CB 1.207 30.932 29.762 -0.062 0.000 1.607 87 H HN 0.117 nan 8.280 nan 0.000 0.534 88 D N 0.576 120.996 120.400 0.033 0.000 2.323 88 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 88 D C -0.151 176.131 176.300 -0.031 0.000 0.973 88 D CA 0.735 54.734 54.000 -0.003 0.000 0.890 88 D CB 0.865 41.662 40.800 -0.004 0.000 1.011 88 D HN 0.074 nan 8.370 nan 0.000 0.499 89 V N 3.055 122.916 119.914 -0.089 0.000 2.409 89 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 89 V C -0.377 175.594 176.094 -0.206 0.000 1.020 89 V CA -0.654 61.536 62.300 -0.182 0.000 0.848 89 V CB 2.388 33.973 31.823 -0.397 0.000 0.990 89 V HN -0.002 nan 8.190 nan 0.000 0.430 90 I N 5.896 126.353 120.570 -0.188 0.000 2.354 90 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 90 I C -0.125 175.818 176.117 -0.290 0.000 1.007 90 I CA -0.600 60.580 61.300 -0.200 0.000 1.167 90 I CB 1.443 39.380 38.000 -0.105 0.000 1.320 90 I HN 0.227 nan 8.210 nan 0.000 0.458 91 V N 7.682 127.367 119.914 -0.381 0.000 2.370 91 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 91 V C 0.268 176.146 176.094 -0.360 0.000 1.029 91 V CA -0.417 61.584 62.300 -0.499 0.000 0.870 91 V CB 1.839 33.226 31.823 -0.727 0.000 0.984 91 V HN 0.439 nan 8.190 nan 0.000 0.451 92 I N 4.148 124.528 120.570 -0.317 0.000 2.410 92 I HA 0.598 4.767 4.170 -0.000 0.000 0.286 92 I C 0.409 176.388 176.117 -0.230 0.000 1.009 92 I CA -0.643 60.511 61.300 -0.244 0.000 1.111 92 I CB 1.821 39.732 38.000 -0.149 0.000 1.262 92 I HN 0.637 nan 8.210 nan 0.000 0.443 93 A N 5.301 127.989 122.820 -0.219 0.000 2.354 93 A HA 0.719 5.039 4.320 -0.000 0.000 0.281 93 A C 0.362 177.834 177.584 -0.186 0.000 1.174 93 A CA -0.228 51.700 52.037 -0.181 0.000 0.828 93 A CB 0.266 19.170 19.000 -0.161 0.000 1.099 93 A HN 0.862 nan 8.150 nan 0.000 0.516 94 A N 5.466 128.195 122.820 -0.151 0.000 3.258 94 A HA 0.620 4.939 4.320 -0.000 0.000 0.318 94 A C -2.614 174.895 177.584 -0.125 0.000 0.990 94 A CA -1.269 50.684 52.037 -0.140 0.000 0.885 94 A CB 0.304 19.273 19.000 -0.052 0.000 1.090 94 A HN 0.620 nan 8.150 nan 0.000 0.479 95 P HA 0.134 nan 4.420 nan 0.000 0.272 95 P C -0.137 177.056 177.300 -0.178 0.000 1.240 95 P CA -0.262 62.753 63.100 -0.142 0.000 0.791 95 P CB 0.726 32.346 31.700 -0.133 0.000 0.978 96 M N 2.228 121.818 119.600 -0.017 0.000 2.084 96 M HA 0.258 4.738 4.480 -0.000 0.000 0.351 96 M C -1.404 174.996 176.300 0.167 0.000 1.240 96 M CA -0.420 54.882 55.300 0.003 0.000 1.083 96 M CB 0.077 32.662 32.600 -0.025 0.000 1.593 96 M HN 0.214 nan 8.290 nan 0.000 0.463 97 Y N 3.907 124.144 120.300 -0.105 0.000 2.388 97 Y HA 0.304 4.854 4.550 -0.000 0.000 0.328 97 Y C 0.199 176.012 175.900 -0.146 0.000 0.963 97 Y CA -1.312 56.716 58.100 -0.120 0.000 1.240 97 Y CB 0.523 38.936 38.460 -0.078 0.000 1.118 97 Y HN 0.870 nan 8.280 nan 0.000 0.484 98 N N 2.932 121.566 118.700 -0.110 0.000 2.725 98 N HA -0.276 4.464 4.740 -0.000 0.000 0.251 98 N C -0.558 174.917 175.510 -0.058 0.000 1.031 98 N CA 0.706 53.652 53.050 -0.174 0.000 0.720 98 N CB -1.242 37.241 38.487 -0.007 0.000 0.930 98 N HN 0.636 nan 8.380 nan 0.000 0.543 99 F N -3.779 116.150 119.950 -0.035 0.000 2.871 99 F HA -0.319 4.208 4.527 -0.000 0.000 0.326 99 F C 0.769 176.531 175.800 -0.063 0.000 0.675 99 F CA 1.272 59.223 58.000 -0.082 0.000 1.188 99 F CB -1.895 37.059 39.000 -0.078 0.000 1.567 99 F HN 0.536 nan 8.300 nan 0.000 0.325 100 N N -0.665 118.077 118.700 0.069 0.000 2.966 100 N HA 0.782 5.522 4.740 -0.000 0.000 0.314 100 N C -0.182 175.321 175.510 -0.011 0.000 1.397 100 N CA -0.725 52.330 53.050 0.008 0.000 0.776 100 N CB 1.559 40.039 38.487 -0.013 0.000 1.576 100 N HN 0.136 nan 8.380 nan 0.000 0.592 101 I N -1.859 118.692 120.570 -0.032 0.000 2.934 101 I HA 0.597 4.767 4.170 -0.000 0.000 0.315 101 I C -2.436 173.575 176.117 -0.178 0.000 0.997 101 I CA -2.213 59.031 61.300 -0.093 0.000 1.184 101 I CB 0.801 38.803 38.000 0.003 0.000 1.400 101 I HN 0.307 nan 8.210 nan 0.000 0.549 102 P HA 0.115 nan 4.420 nan 0.000 0.268 102 P C 0.285 177.509 177.300 -0.128 0.000 1.205 102 P CA -0.054 62.870 63.100 -0.293 0.000 0.771 102 P CB 0.671 32.087 31.700 -0.472 0.000 0.858 103 T N 0.982 115.523 114.554 -0.021 0.000 2.881 103 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 103 T C 1.540 176.203 174.700 -0.062 0.000 1.068 103 T CA 1.446 63.529 62.100 -0.030 0.000 1.131 103 T CB -0.361 68.512 68.868 0.008 0.000 0.871 103 T HN 0.468 nan 8.240 nan 0.000 0.479 104 Q N 0.592 120.353 119.800 -0.065 0.000 2.096 104 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 104 Q C 2.154 178.065 176.000 -0.147 0.000 0.982 104 Q CA 1.015 56.769 55.803 -0.082 0.000 0.850 104 Q CB -0.554 28.138 28.738 -0.076 0.000 0.901 104 Q HN 0.386 nan 8.270 nan 0.000 0.422 105 L N 0.284 121.359 121.223 -0.247 0.000 2.131 105 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 105 L C 1.978 178.528 176.870 -0.533 0.000 1.087 105 L CA 1.708 56.289 54.840 -0.432 0.000 0.767 105 L CB -0.378 41.361 42.059 -0.532 0.000 0.917 105 L HN 0.068 nan 8.230 nan 0.000 0.441 106 K N -0.526 119.675 120.400 -0.331 0.000 2.063 106 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 106 K C 1.828 178.384 176.600 -0.074 0.000 1.048 106 K CA 1.640 57.817 56.287 -0.184 0.000 0.928 106 K CB -0.063 32.401 32.500 -0.060 0.000 0.713 106 K HN 0.371 nan 8.250 nan 0.000 0.442 107 N N 0.092 118.763 118.700 -0.048 0.000 2.166 107 N HA -0.199 4.540 4.740 -0.000 0.000 0.186 107 N C 1.540 177.079 175.510 0.048 0.000 1.019 107 N CA 1.138 54.194 53.050 0.010 0.000 0.856 107 N CB -0.499 37.995 38.487 0.011 0.000 0.993 107 N HN 0.320 nan 8.380 nan 0.000 0.426 108 Y N 0.787 121.024 120.300 -0.105 0.000 2.145 108 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 108 Y C 1.916 177.886 175.900 0.117 0.000 1.145 108 Y CA 1.458 59.530 58.100 -0.046 0.000 1.148 108 Y CB -0.476 37.894 38.460 -0.151 0.000 0.981 108 Y HN -0.135 nan 8.280 nan 0.000 0.507 109 F N 1.011 120.932 119.950 -0.049 0.000 2.126 109 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 109 F C 2.232 178.003 175.800 -0.047 0.000 1.096 109 F CA 1.550 59.441 58.000 -0.181 0.000 1.255 109 F CB -1.220 37.400 39.000 -0.633 0.000 0.997 109 F HN 0.153 nan 8.300 nan 0.000 0.479 110 D N -0.194 120.301 120.400 0.159 0.000 2.309 110 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 110 D C 2.329 178.687 176.300 0.095 0.000 0.968 110 D CA 0.753 54.831 54.000 0.129 0.000 0.882 110 D CB -0.110 40.742 40.800 0.087 0.000 0.918 110 D HN 0.275 nan 8.370 nan 0.000 0.503 111 L N 0.384 121.630 121.223 0.038 0.000 2.513 111 L HA 0.177 4.517 4.340 -0.000 0.000 0.222 111 L C 2.104 178.959 176.870 -0.025 0.000 1.096 111 L CA 0.208 55.049 54.840 0.003 0.000 0.857 111 L CB 0.123 42.169 42.059 -0.022 0.000 1.026 111 L HN 0.036 nan 8.230 nan 0.000 0.469 112 I N -3.073 117.470 120.570 -0.045 0.000 3.645 112 I HA 0.251 4.420 4.170 -0.000 0.000 0.300 112 I C 1.157 177.331 176.117 0.094 0.000 1.260 112 I CA -0.090 61.186 61.300 -0.040 0.000 1.365 112 I CB -0.000 37.896 38.000 -0.173 0.000 1.077 112 I HN -0.026 nan 8.210 nan 0.000 0.439 113 A N 2.690 125.637 122.820 0.212 0.000 2.437 113 A HA 0.571 4.891 4.320 -0.000 0.000 0.303 113 A C -0.084 177.683 177.584 0.305 0.000 1.324 113 A CA -0.216 52.007 52.037 0.310 0.000 0.983 113 A CB -0.241 18.992 19.000 0.388 0.000 1.142 113 A HN 0.489 nan 8.150 nan 0.000 0.541 114 R N 1.990 122.614 120.500 0.208 0.000 2.514 114 R HA 0.517 4.857 4.340 -0.000 0.000 0.296 114 R C -0.221 175.811 176.300 -0.447 0.000 1.012 114 R CA -0.494 55.605 56.100 -0.001 0.000 0.897 114 R CB 2.115 32.391 30.300 -0.040 0.000 1.184 114 R HN 0.789 nan 8.270 nan 0.000 0.440 115 A N 1.389 123.866 122.820 -0.573 0.000 2.546 115 A HA 0.401 4.721 4.320 -0.000 0.000 0.243 115 A C 1.351 178.591 177.584 -0.573 0.000 1.063 115 A CA 1.195 52.634 52.037 -0.996 0.000 0.757 115 A CB -0.264 18.546 19.000 -0.317 0.000 0.991 115 A HN 1.027 nan 8.150 nan 0.000 0.503 116 G N 1.276 109.712 108.800 -0.607 0.000 2.234 116 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 116 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 116 G C 0.683 175.427 174.900 -0.261 0.000 0.987 116 G CA 0.782 45.691 45.100 -0.318 0.000 0.625 116 G HN 0.777 nan 8.290 nan 0.000 0.532 117 I N -0.042 120.346 120.570 -0.303 0.000 3.673 117 I HA 0.123 4.293 4.170 -0.000 0.000 0.281 117 I C 2.388 178.407 176.117 -0.163 0.000 1.182 117 I CA 1.520 62.709 61.300 -0.185 0.000 1.391 117 I CB 0.270 38.191 38.000 -0.132 0.000 1.383 117 I HN 0.258 nan 8.210 nan 0.000 0.456 118 T N -1.080 113.365 114.554 -0.181 0.000 3.010 118 T HA 0.300 4.650 4.350 -0.000 0.000 0.257 118 T C 0.018 174.699 174.700 -0.033 0.000 1.020 118 T CA -0.251 61.805 62.100 -0.074 0.000 0.938 118 T CB -0.014 68.858 68.868 0.007 0.000 1.049 118 T HN 0.229 nan 8.240 nan 0.000 0.522 119 F N 0.247 120.061 119.950 -0.226 0.000 2.741 119 F HA 0.813 5.340 4.527 -0.000 0.000 0.311 119 F C -1.259 174.328 175.800 -0.355 0.000 1.149 119 F CA -1.546 56.229 58.000 -0.375 0.000 0.930 119 F CB 1.193 39.853 39.000 -0.567 0.000 1.312 119 F HN 0.223 nan 8.300 nan 0.000 0.450 120 R N 0.212 120.546 120.500 -0.278 0.000 2.762 120 R HA 0.644 4.983 4.340 -0.000 0.000 0.271 120 R C -2.487 173.575 176.300 -0.396 0.000 1.038 120 R CA -1.151 54.744 56.100 -0.342 0.000 0.906 120 R CB 1.535 31.714 30.300 -0.201 0.000 1.259 120 R HN 0.691 nan 8.270 nan 0.000 0.457 121 Y N 0.332 120.653 120.300 0.035 0.000 2.364 121 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 121 Y C 0.309 176.213 175.900 0.006 0.000 0.975 121 Y CA -0.183 57.940 58.100 0.037 0.000 1.089 121 Y CB 2.517 41.016 38.460 0.065 0.000 1.192 121 Y HN 0.884 nan 8.280 nan 0.000 0.454 122 T N -2.238 112.400 114.554 0.139 0.000 2.724 122 T HA 0.325 4.675 4.350 -0.000 0.000 0.274 122 T C 0.555 175.296 174.700 0.069 0.000 0.984 122 T CA -0.843 61.300 62.100 0.072 0.000 1.024 122 T CB 1.108 69.990 68.868 0.023 0.000 1.320 122 T HN 0.414 nan 8.240 nan 0.000 0.555 123 E N 0.190 120.414 120.200 0.040 0.000 2.409 123 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 123 E C 1.270 177.889 176.600 0.032 0.000 1.024 123 E CA 0.694 57.113 56.400 0.032 0.000 0.861 123 E CB -0.206 29.505 29.700 0.019 0.000 0.788 123 E HN 0.368 nan 8.360 nan 0.000 0.521 124 K N 0.296 120.715 120.400 0.032 0.000 2.374 124 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 124 K C 0.777 177.403 176.600 0.043 0.000 1.023 124 K CA 0.570 56.872 56.287 0.026 0.000 1.103 124 K CB 0.748 33.254 32.500 0.009 0.000 0.848 124 K HN 0.230 nan 8.250 nan 0.000 0.528 125 G N 2.282 111.129 108.800 0.078 0.000 2.472 125 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.205 125 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.205 125 G C -2.886 172.107 174.900 0.156 0.000 1.270 125 G CA -0.913 44.268 45.100 0.135 0.000 0.974 125 G HN -0.037 nan 8.290 nan 0.000 0.542 126 P HA 0.403 nan 4.420 nan 0.000 0.271 126 P C -0.639 176.519 177.300 -0.236 0.000 1.216 126 P CA 0.636 63.678 63.100 -0.098 0.000 0.771 126 P CB 1.525 33.203 31.700 -0.037 0.000 0.864 127 E N 1.268 121.271 120.200 -0.330 0.000 2.278 127 E HA 0.504 4.854 4.350 -0.000 0.000 0.272 127 E C -0.236 176.180 176.600 -0.308 0.000 0.890 127 E CA -0.839 55.401 56.400 -0.266 0.000 0.770 127 E CB 1.266 30.876 29.700 -0.151 0.000 1.212 127 E HN 0.521 nan 8.360 nan 0.000 0.415 128 G N 2.823 111.438 108.800 -0.307 0.000 2.483 128 G HA2 0.226 4.186 3.960 -0.000 0.000 0.248 128 G HA3 0.226 4.186 3.960 -0.000 0.000 0.248 128 G C 0.410 175.212 174.900 -0.162 0.000 1.248 128 G CA -0.245 44.700 45.100 -0.257 0.000 0.838 128 G HN 0.587 nan 8.290 nan 0.000 0.566 129 L N 1.458 122.602 121.223 -0.131 0.000 2.693 129 L HA 0.153 4.493 4.340 -0.000 0.000 0.235 129 L C 0.316 177.138 176.870 -0.080 0.000 1.127 129 L CA -0.004 54.773 54.840 -0.104 0.000 0.914 129 L CB 0.597 42.589 42.059 -0.112 0.000 1.193 129 L HN 0.217 nan 8.230 nan 0.000 0.502 130 V N 1.076 120.941 119.914 -0.081 0.000 2.258 130 V HA 0.163 4.282 4.120 -0.000 0.000 0.258 130 V C 0.601 176.659 176.094 -0.059 0.000 1.121 130 V CA -0.281 61.984 62.300 -0.058 0.000 0.942 130 V CB 0.280 32.072 31.823 -0.052 0.000 1.170 130 V HN 0.315 nan 8.190 nan 0.000 0.487 131 T N 0.077 114.601 114.554 -0.049 0.000 2.936 131 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 131 T C 1.074 175.756 174.700 -0.029 0.000 1.003 131 T CA 0.098 62.172 62.100 -0.044 0.000 1.005 131 T CB 1.714 70.555 68.868 -0.045 0.000 1.097 131 T HN 1.343 nan 8.240 nan 0.000 0.532 132 G N 1.068 109.853 108.800 -0.024 0.000 2.179 132 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 132 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 132 G C 0.005 174.899 174.900 -0.010 0.000 1.010 132 G CA 0.126 45.218 45.100 -0.014 0.000 0.736 132 G HN 0.787 nan 8.290 nan 0.000 0.513 133 K N -0.257 120.133 120.400 -0.016 0.000 2.095 133 K HA 0.636 4.956 4.320 -0.000 0.000 0.252 133 K C 0.524 177.114 176.600 -0.016 0.000 0.977 133 K CA -0.726 55.551 56.287 -0.017 0.000 0.900 133 K CB 1.205 33.691 32.500 -0.024 0.000 1.060 133 K HN 0.312 nan 8.250 nan 0.000 0.449 134 R N 0.430 120.919 120.500 -0.020 0.000 2.393 134 R HA 0.546 4.885 4.340 -0.000 0.000 0.315 134 R C -0.825 175.439 176.300 -0.060 0.000 0.952 134 R CA -0.622 55.470 56.100 -0.014 0.000 0.842 134 R CB 1.900 32.216 30.300 0.028 0.000 1.163 134 R HN 0.707 nan 8.270 nan 0.000 0.450 135 A N 2.663 125.434 122.820 -0.082 0.000 2.340 135 A HA 0.713 5.033 4.320 -0.000 0.000 0.331 135 A C -0.782 176.684 177.584 -0.196 0.000 1.140 135 A CA -0.639 51.309 52.037 -0.148 0.000 0.801 135 A CB 1.582 20.494 19.000 -0.147 0.000 1.234 135 A HN 0.426 nan 8.150 nan 0.000 0.469 136 V N 2.375 122.123 119.914 -0.276 0.000 2.482 136 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 136 V C -0.531 175.328 176.094 -0.393 0.000 1.026 136 V CA -0.563 61.551 62.300 -0.310 0.000 0.856 136 V CB 1.412 33.047 31.823 -0.313 0.000 1.001 136 V HN 0.648 nan 8.190 nan 0.000 0.424 137 V N 6.457 126.083 119.914 -0.480 0.000 2.407 137 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 137 V C -0.101 175.800 176.094 -0.321 0.000 1.037 137 V CA -0.378 61.652 62.300 -0.449 0.000 0.900 137 V CB 1.577 32.985 31.823 -0.692 0.000 0.983 137 V HN 0.652 nan 8.190 nan 0.000 0.459 138 L N 4.543 125.625 121.223 -0.234 0.000 2.295 138 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 138 L C 0.095 176.891 176.870 -0.123 0.000 1.018 138 L CA 0.068 54.818 54.840 -0.151 0.000 0.841 138 L CB 1.534 43.528 42.059 -0.109 0.000 1.218 138 L HN 0.623 nan 8.230 nan 0.000 0.424 139 S N 2.048 117.674 115.700 -0.123 0.000 2.640 139 S HA 0.547 5.017 4.470 -0.000 0.000 0.320 139 S C -0.180 174.455 174.600 0.060 0.000 1.097 139 S CA -0.590 57.584 58.200 -0.043 0.000 1.092 139 S CB 1.071 64.248 63.200 -0.038 0.000 0.988 139 S HN 0.624 nan 8.310 nan 0.000 0.470 140 S N 4.653 120.389 115.700 0.060 0.000 2.565 140 S HA 0.848 5.318 4.470 -0.000 0.000 0.290 140 S C -0.608 174.060 174.600 0.114 0.000 1.150 140 S CA -0.960 57.297 58.200 0.095 0.000 1.058 140 S CB 1.249 64.489 63.200 0.067 0.000 1.032 140 S HN 0.693 nan 8.310 nan 0.000 0.510 141 R N 0.301 120.878 120.500 0.128 0.000 2.725 141 R HA 0.624 4.964 4.340 -0.000 0.000 0.277 141 R C 1.232 177.563 176.300 0.052 0.000 0.987 141 R CA -0.260 55.919 56.100 0.132 0.000 0.901 141 R CB 1.033 31.489 30.300 0.260 0.000 1.207 141 R HN 0.764 nan 8.270 nan 0.000 0.463 142 G N 0.706 109.509 108.800 0.006 0.000 2.394 142 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.215 142 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.215 142 G C 0.607 175.345 174.900 -0.270 0.000 1.165 142 G CA 0.777 45.801 45.100 -0.126 0.000 0.784 142 G HN 0.589 nan 8.290 nan 0.000 0.535 143 G N -0.743 107.988 108.800 -0.115 0.000 2.606 143 G HA2 0.530 4.490 3.960 -0.000 0.000 0.262 143 G HA3 0.530 4.490 3.960 -0.000 0.000 0.262 143 G C -0.874 173.917 174.900 -0.182 0.000 1.394 143 G CA -0.870 44.111 45.100 -0.199 0.000 1.044 143 G HN 0.181 nan 8.290 nan 0.000 0.553 144 I N 0.395 120.770 120.570 -0.324 0.000 2.411 144 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 144 I C -0.158 175.704 176.117 -0.424 0.000 1.012 144 I CA -0.569 60.606 61.300 -0.208 0.000 1.119 144 I CB 1.668 39.659 38.000 -0.015 0.000 1.261 144 I HN 0.587 nan 8.210 nan 0.000 0.448 145 H N 3.728 122.832 119.070 0.057 0.000 3.440 145 H HA 0.154 4.710 4.556 -0.000 0.000 0.259 145 H C 0.545 175.860 175.328 -0.021 0.000 1.120 145 H CA -0.349 55.731 56.048 0.053 0.000 1.191 145 H CB 0.695 30.525 29.762 0.112 0.000 1.537 145 H HN 0.448 nan 8.280 nan 0.000 0.547 146 K N 2.566 122.952 120.400 -0.025 0.000 2.504 146 K HA -0.125 4.195 4.320 -0.000 0.000 0.278 146 K C -0.238 176.266 176.600 -0.160 0.000 1.025 146 K CA 0.670 56.805 56.287 -0.253 0.000 1.093 146 K CB 0.190 32.342 32.500 -0.580 0.000 0.873 146 K HN 0.185 nan 8.250 nan 0.000 0.483 147 D N 1.335 121.651 120.400 -0.140 0.000 3.012 147 D HA -0.164 4.476 4.640 -0.000 0.000 0.222 147 D C -0.147 176.135 176.300 -0.030 0.000 1.167 147 D CA 1.737 55.688 54.000 -0.081 0.000 0.854 147 D CB -1.344 39.400 40.800 -0.094 0.000 1.107 147 D HN 0.792 nan 8.370 nan 0.000 0.421 148 T N -4.743 109.814 114.554 0.005 0.000 2.926 148 T HA 0.603 4.953 4.350 -0.000 0.000 0.289 148 T C -2.241 172.485 174.700 0.044 0.000 1.054 148 T CA -1.504 60.614 62.100 0.029 0.000 1.015 148 T CB 2.797 71.697 68.868 0.055 0.000 1.167 148 T HN -0.391 nan 8.240 nan 0.000 0.526 149 P HA 0.026 nan 4.420 nan 0.000 0.228 149 P C 1.300 178.613 177.300 0.022 0.000 1.151 149 P CA 0.879 63.989 63.100 0.017 0.000 0.770 149 P CB -0.172 31.527 31.700 -0.003 0.000 0.786 150 T N -5.525 109.083 114.554 0.089 0.000 3.129 150 T HA 0.030 4.380 4.350 -0.000 0.000 0.251 150 T C 0.522 175.306 174.700 0.139 0.000 1.117 150 T CA -0.036 62.139 62.100 0.124 0.000 1.034 150 T CB -0.401 68.683 68.868 0.360 0.000 0.968 150 T HN -0.094 nan 8.240 nan 0.000 0.526 151 D N 1.175 121.651 120.400 0.127 0.000 2.473 151 D HA 0.233 4.872 4.640 -0.000 0.000 0.226 151 D C 0.576 176.933 176.300 0.095 0.000 1.089 151 D CA -0.826 53.246 54.000 0.121 0.000 0.883 151 D CB 0.576 41.465 40.800 0.148 0.000 1.029 151 D HN 0.013 nan 8.370 nan 0.000 0.517 152 L N 4.186 125.465 121.223 0.093 0.000 2.616 152 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 152 L C 2.049 179.012 176.870 0.155 0.000 1.110 152 L CA 0.322 55.214 54.840 0.087 0.000 0.884 152 L CB -0.773 41.309 42.059 0.038 0.000 1.115 152 L HN 0.558 nan 8.230 nan 0.000 0.481 153 I N -2.599 118.080 120.570 0.181 0.000 2.353 153 I HA -0.054 4.116 4.170 -0.000 0.000 0.248 153 I C 2.534 178.843 176.117 0.320 0.000 1.119 153 I CA 1.156 62.630 61.300 0.291 0.000 1.417 153 I CB -0.521 37.620 38.000 0.234 0.000 1.078 153 I HN -0.000 nan 8.210 nan 0.000 0.421 154 A N 2.659 125.609 122.820 0.218 0.000 1.858 154 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 154 A C 0.551 178.139 177.584 0.008 0.000 1.190 154 A CA 1.910 53.983 52.037 0.059 0.000 0.617 154 A CB -2.108 16.853 19.000 -0.065 0.000 0.827 154 A HN 0.449 nan 8.150 nan 0.000 0.443 155 P HA -0.187 nan 4.420 nan 0.000 0.218 155 P C 1.544 178.944 177.300 0.166 0.000 1.149 155 P CA 1.471 64.613 63.100 0.070 0.000 0.817 155 P CB -0.277 31.460 31.700 0.062 0.000 0.785 156 Y N 1.319 121.675 120.300 0.094 0.000 2.145 156 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 156 Y C 2.328 178.333 175.900 0.175 0.000 1.145 156 Y CA 1.311 59.479 58.100 0.114 0.000 1.148 156 Y CB -1.342 37.180 38.460 0.102 0.000 0.981 156 Y HN -0.263 nan 8.280 nan 0.000 0.507 157 L N 0.564 121.783 121.223 -0.006 0.000 2.046 157 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 157 L C 2.706 179.624 176.870 0.080 0.000 1.077 157 L CA 1.996 56.804 54.840 -0.053 0.000 0.747 157 L CB -0.601 41.607 42.059 0.248 0.000 0.896 157 L HN 0.202 nan 8.230 nan 0.000 0.432 158 K N -0.001 120.542 120.400 0.239 0.000 2.057 158 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 158 K C 1.996 178.639 176.600 0.073 0.000 1.049 158 K CA 1.362 57.775 56.287 0.210 0.000 0.931 158 K CB 0.048 32.675 32.500 0.211 0.000 0.714 158 K HN 0.075 nan 8.250 nan 0.000 0.440 159 V N 0.978 120.923 119.914 0.052 0.000 2.307 159 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 159 V C 2.044 178.120 176.094 -0.030 0.000 1.045 159 V CA 1.873 64.190 62.300 0.028 0.000 1.024 159 V CB -0.574 31.285 31.823 0.060 0.000 0.651 159 V HN 0.338 nan 8.190 nan 0.000 0.449 160 F N 0.424 120.224 119.950 -0.250 0.000 2.075 160 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 160 F C 2.079 177.714 175.800 -0.276 0.000 1.113 160 F CA 1.744 59.533 58.000 -0.351 0.000 1.218 160 F CB -0.295 38.274 39.000 -0.719 0.000 0.984 160 F HN 0.006 nan 8.300 nan 0.000 0.472 161 L N -0.053 121.014 121.223 -0.261 0.000 2.046 161 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 161 L C 2.799 179.531 176.870 -0.229 0.000 1.077 161 L CA 1.352 56.036 54.840 -0.259 0.000 0.747 161 L CB -1.616 40.386 42.059 -0.095 0.000 0.896 161 L HN 0.367 nan 8.230 nan 0.000 0.432 162 G N -0.528 108.191 108.800 -0.134 0.000 2.422 162 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 162 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 162 G C 1.486 176.305 174.900 -0.135 0.000 1.146 162 G CA 0.436 45.480 45.100 -0.094 0.000 0.769 162 G HN 0.257 nan 8.290 nan 0.000 0.547 163 F N 2.183 121.939 119.950 -0.325 0.000 2.161 163 F HA -0.053 4.474 4.527 0.000 0.000 0.300 163 F C 2.398 177.979 175.800 -0.365 0.000 1.089 163 F CA 1.443 59.221 58.000 -0.370 0.000 1.282 163 F CB -0.025 38.683 39.000 -0.485 0.000 1.010 163 F HN 0.254 nan 8.300 nan 0.000 0.485 164 I N -2.941 117.413 120.570 -0.360 0.000 3.684 164 I HA 0.397 4.567 4.170 -0.000 0.000 0.304 164 I C 1.490 177.476 176.117 -0.218 0.000 1.278 164 I CA 0.840 61.967 61.300 -0.289 0.000 1.272 164 I CB -0.505 37.321 38.000 -0.291 0.000 1.029 164 I HN 0.234 nan 8.210 nan 0.000 0.458 165 G N 2.129 110.799 108.800 -0.217 0.000 2.231 165 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.206 165 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.206 165 G C 0.126 174.961 174.900 -0.109 0.000 0.996 165 G CA -0.138 44.871 45.100 -0.151 0.000 0.645 165 G HN 0.378 nan 8.290 nan 0.000 0.498 166 I N 3.416 123.918 120.570 -0.113 0.000 2.260 166 I HA 0.250 4.419 4.170 -0.000 0.000 0.297 166 I C 1.799 177.879 176.117 -0.061 0.000 1.143 166 I CA 0.638 61.891 61.300 -0.079 0.000 1.271 166 I CB 0.764 38.718 38.000 -0.078 0.000 1.461 166 I HN 0.271 nan 8.210 nan 0.000 0.530 167 T N -0.712 113.817 114.554 -0.040 0.000 3.037 167 T HA 0.011 4.361 4.350 -0.000 0.000 0.251 167 T C 0.728 175.434 174.700 0.010 0.000 1.079 167 T CA -0.088 62.005 62.100 -0.013 0.000 1.067 167 T CB 0.068 68.927 68.868 -0.014 0.000 0.948 167 T HN 0.358 nan 8.240 nan 0.000 0.496 168 D N 2.198 122.598 120.400 -0.000 0.000 2.468 168 D HA 0.342 4.982 4.640 -0.000 0.000 0.218 168 D C -1.018 175.278 176.300 -0.007 0.000 1.155 168 D CA -0.305 53.703 54.000 0.013 0.000 0.924 168 D CB 0.493 41.301 40.800 0.012 0.000 1.029 168 D HN 0.128 nan 8.370 nan 0.000 0.515 169 V N 4.556 124.475 119.914 0.008 0.000 2.483 169 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 169 V C 0.072 176.141 176.094 -0.042 0.000 1.027 169 V CA -1.117 61.137 62.300 -0.078 0.000 0.855 169 V CB 1.822 33.576 31.823 -0.115 0.000 0.995 169 V HN 0.393 nan 8.190 nan 0.000 0.424 170 N N 3.504 122.132 118.700 -0.120 0.000 2.421 170 N HA 0.576 5.316 4.740 -0.000 0.000 0.285 170 N C -1.188 174.207 175.510 -0.191 0.000 1.027 170 N CA -0.188 52.855 53.050 -0.013 0.000 0.918 170 N CB 2.015 40.528 38.487 0.044 0.000 1.152 170 N HN 0.468 nan 8.380 nan 0.000 0.485 171 F N 0.807 120.750 119.950 -0.011 0.000 2.436 171 F HA 0.402 4.929 4.527 -0.000 0.000 0.340 171 F C 0.290 175.980 175.800 -0.183 0.000 1.113 171 F CA -0.783 57.113 58.000 -0.174 0.000 1.022 171 F CB 1.502 40.391 39.000 -0.186 0.000 1.128 171 F HN -0.009 nan 8.300 nan 0.000 0.466 172 V N 4.559 124.367 119.914 -0.177 0.000 2.487 172 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 172 V C -0.733 175.236 176.094 -0.208 0.000 1.028 172 V CA -0.985 61.288 62.300 -0.045 0.000 0.860 172 V CB 1.520 33.370 31.823 0.045 0.000 0.991 172 V HN 0.483 nan 8.190 nan 0.000 0.427 173 F N 2.335 122.369 119.950 0.140 0.000 2.522 173 F HA 0.825 5.352 4.527 -0.000 0.000 0.324 173 F C 0.360 176.214 175.800 0.090 0.000 1.077 173 F CA -0.778 57.294 58.000 0.120 0.000 0.944 173 F CB 2.154 41.225 39.000 0.118 0.000 1.175 173 F HN 0.516 nan 8.300 nan 0.000 0.468 174 A N 2.656 125.634 122.820 0.264 0.000 2.605 174 A HA 0.565 4.885 4.320 -0.000 0.000 0.293 174 A C -0.783 176.896 177.584 0.157 0.000 1.216 174 A CA -0.594 51.542 52.037 0.164 0.000 0.742 174 A CB 0.370 19.433 19.000 0.105 0.000 1.170 174 A HN 0.768 nan 8.150 nan 0.000 0.443 175 E N 0.303 120.591 120.200 0.146 0.000 2.249 175 E HA 0.616 4.966 4.350 -0.000 0.000 0.263 175 E C 0.747 177.392 176.600 0.075 0.000 0.950 175 E CA -0.511 55.958 56.400 0.114 0.000 0.827 175 E CB 1.592 31.359 29.700 0.111 0.000 1.220 175 E HN 1.386 nan 8.360 nan 0.000 0.411 176 G N 1.307 110.116 108.800 0.015 0.000 2.143 176 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 176 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 176 G C 0.778 175.602 174.900 -0.127 0.000 0.991 176 G CA 0.155 45.241 45.100 -0.023 0.000 0.689 176 G HN 0.454 nan 8.290 nan 0.000 0.522 177 I N 0.672 121.178 120.570 -0.107 0.000 2.315 177 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 177 I C 2.938 178.973 176.117 -0.137 0.000 1.125 177 I CA 1.970 63.227 61.300 -0.071 0.000 1.392 177 I CB -1.435 36.547 38.000 -0.030 0.000 1.065 177 I HN 0.507 nan 8.210 nan 0.000 0.424 178 A N -0.796 121.836 122.820 -0.313 0.000 2.239 178 A HA -0.109 4.211 4.320 -0.000 0.000 0.209 178 A C 1.289 178.714 177.584 -0.265 0.000 1.171 178 A CA 0.411 52.260 52.037 -0.313 0.000 0.768 178 A CB -0.765 18.009 19.000 -0.376 0.000 0.790 178 A HN 0.402 nan 8.150 nan 0.000 0.478 179 Y N 0.131 120.435 120.300 0.007 0.000 2.495 179 Y HA 0.424 4.974 4.550 -0.000 0.000 0.293 179 Y C 1.369 177.272 175.900 0.004 0.000 1.186 179 Y CA -0.321 57.781 58.100 0.003 0.000 1.266 179 Y CB -0.641 37.819 38.460 -0.001 0.000 1.101 179 Y HN 0.420 nan 8.280 nan 0.000 0.517 180 G N 0.425 109.289 108.800 0.107 0.000 2.570 180 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 180 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 180 G C -1.887 173.047 174.900 0.057 0.000 1.257 180 G CA -0.614 44.530 45.100 0.073 0.000 0.846 180 G HN -0.025 nan 8.290 nan 0.000 0.627 181 P HA -0.112 nan 4.420 nan 0.000 0.217 181 P C 1.300 178.623 177.300 0.037 0.000 1.150 181 P CA 1.910 65.032 63.100 0.037 0.000 0.832 181 P CB 0.171 31.890 31.700 0.031 0.000 0.787 182 E N 0.284 120.508 120.200 0.039 0.000 2.031 182 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 182 E C 2.008 178.634 176.600 0.043 0.000 0.994 182 E CA 1.369 57.790 56.400 0.035 0.000 0.800 182 E CB -0.529 29.190 29.700 0.031 0.000 0.752 182 E HN -0.078 nan 8.360 nan 0.000 0.447 183 V N 1.423 121.375 119.914 0.063 0.000 2.343 183 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 183 V C 2.530 178.666 176.094 0.071 0.000 1.051 183 V CA 1.814 64.162 62.300 0.081 0.000 1.036 183 V CB -0.952 30.958 31.823 0.144 0.000 0.654 183 V HN 0.501 nan 8.190 nan 0.000 0.451 184 A N 0.144 123.001 122.820 0.061 0.000 1.908 184 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 184 A C 2.435 180.039 177.584 0.033 0.000 1.181 184 A CA 2.207 54.270 52.037 0.043 0.000 0.627 184 A CB -0.798 18.222 19.000 0.033 0.000 0.818 184 A HN 0.587 nan 8.150 nan 0.000 0.445 185 A N -0.237 122.601 122.820 0.029 0.000 1.933 185 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 185 A C 2.107 179.698 177.584 0.011 0.000 1.175 185 A CA 1.814 53.860 52.037 0.016 0.000 0.628 185 A CB -0.394 18.616 19.000 0.015 0.000 0.814 185 A HN 0.568 nan 8.150 nan 0.000 0.444 186 K N -0.320 120.093 120.400 0.022 0.000 2.103 186 K HA 0.046 4.365 4.320 -0.000 0.000 0.204 186 K C 2.291 178.907 176.600 0.026 0.000 1.052 186 K CA 0.950 57.250 56.287 0.021 0.000 0.945 186 K CB -0.278 32.238 32.500 0.028 0.000 0.722 186 K HN 0.422 nan 8.250 nan 0.000 0.443 187 A N 1.656 124.499 122.820 0.039 0.000 1.902 187 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 187 A C 2.060 179.666 177.584 0.037 0.000 1.181 187 A CA 1.344 53.412 52.037 0.052 0.000 0.623 187 A CB -0.439 18.600 19.000 0.065 0.000 0.818 187 A HN 0.290 nan 8.150 nan 0.000 0.443 188 Q N -0.510 119.299 119.800 0.015 0.000 2.124 188 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 188 Q C 2.404 178.367 176.000 -0.062 0.000 0.977 188 Q CA 1.321 57.114 55.803 -0.018 0.000 0.850 188 Q CB -0.412 28.311 28.738 -0.025 0.000 0.901 188 Q HN 0.675 nan 8.270 nan 0.000 0.429 189 A N 1.602 124.395 122.820 -0.046 0.000 1.877 189 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 189 A C 1.692 179.253 177.584 -0.038 0.000 1.186 189 A CA 1.809 53.809 52.037 -0.061 0.000 0.620 189 A CB -0.476 18.507 19.000 -0.028 0.000 0.822 189 A HN 0.240 nan 8.150 nan 0.000 0.443 190 D N -0.007 120.395 120.400 0.003 0.000 2.144 190 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 190 D C 2.232 178.561 176.300 0.048 0.000 0.978 190 D CA 1.409 55.429 54.000 0.032 0.000 0.833 190 D CB -0.370 40.461 40.800 0.053 0.000 0.961 190 D HN 0.429 nan 8.370 nan 0.000 0.470 191 A N 1.300 124.146 122.820 0.044 0.000 1.902 191 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 191 A C 2.078 179.690 177.584 0.047 0.000 1.181 191 A CA 1.348 53.428 52.037 0.071 0.000 0.623 191 A CB -0.342 18.698 19.000 0.067 0.000 0.818 191 A HN 0.137 nan 8.150 nan 0.000 0.443 192 K N -0.293 120.060 120.400 -0.079 0.000 2.148 192 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 192 K C 2.238 178.861 176.600 0.037 0.000 1.050 192 K CA 0.986 57.152 56.287 -0.201 0.000 0.942 192 K CB -0.278 31.784 32.500 -0.730 0.000 0.724 192 K HN 0.448 nan 8.250 nan 0.000 0.446 193 A N 1.513 124.351 122.820 0.029 0.000 1.898 193 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 193 A C 2.365 180.013 177.584 0.106 0.000 1.181 193 A CA 1.679 53.759 52.037 0.071 0.000 0.620 193 A CB -0.576 18.454 19.000 0.049 0.000 0.819 193 A HN 0.310 nan 8.150 nan 0.000 0.442 194 A N -0.165 122.726 122.820 0.118 0.000 1.930 194 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 194 A C 2.100 179.790 177.584 0.176 0.000 1.175 194 A CA 1.424 53.547 52.037 0.143 0.000 0.627 194 A CB -0.546 18.549 19.000 0.160 0.000 0.815 194 A HN 0.486 nan 8.150 nan 0.000 0.443 195 I N -0.068 120.630 120.570 0.215 0.000 2.252 195 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 195 I C 1.776 178.006 176.117 0.188 0.000 1.102 195 I CA 1.350 62.819 61.300 0.283 0.000 1.385 195 I CB -0.403 37.847 38.000 0.417 0.000 1.064 195 I HN 0.262 nan 8.210 nan 0.000 0.414 196 D N 0.565 121.076 120.400 0.185 0.000 2.123 196 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 196 D C 2.358 178.693 176.300 0.058 0.000 0.992 196 D CA 1.434 55.493 54.000 0.098 0.000 0.833 196 D CB -0.199 40.669 40.800 0.112 0.000 0.954 196 D HN 0.222 nan 8.370 nan 0.000 0.455 197 S N -0.005 115.748 115.700 0.087 0.000 2.368 197 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 197 S C 2.344 177.000 174.600 0.093 0.000 1.029 197 S CA 0.444 58.690 58.200 0.077 0.000 0.988 197 S CB -0.147 63.106 63.200 0.089 0.000 0.838 197 S HN 0.093 nan 8.310 nan 0.000 0.462 198 V N 1.535 121.534 119.914 0.141 0.000 2.358 198 V HA -0.113 4.006 4.120 -0.000 0.000 0.246 198 V C 2.291 178.496 176.094 0.185 0.000 1.047 198 V CA 1.314 63.732 62.300 0.197 0.000 1.035 198 V CB -0.676 31.331 31.823 0.306 0.000 0.658 198 V HN 0.340 nan 8.190 nan 0.000 0.452 199 V N 0.337 120.302 119.914 0.085 0.000 2.427 199 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 199 V C 2.579 178.611 176.094 -0.105 0.000 1.051 199 V CA 1.895 64.153 62.300 -0.070 0.000 1.048 199 V CB -0.968 30.715 31.823 -0.234 0.000 0.666 199 V HN 0.556 nan 8.190 nan 0.000 0.456 200 A N -0.248 122.540 122.820 -0.054 0.000 2.067 200 A HA 0.373 4.692 4.320 -0.000 0.000 0.217 200 A C 1.647 179.223 177.584 -0.014 0.000 1.156 200 A CA 0.839 52.839 52.037 -0.062 0.000 0.683 200 A CB -0.420 18.552 19.000 -0.047 0.000 0.808 200 A HN 0.547 nan 8.150 nan 0.000 0.455 201 A N 0.000 122.838 122.820 0.031 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.068 52.037 0.051 0.000 0.836 201 A CB 0.000 19.051 19.000 0.085 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486