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 2b34_1_F DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVCDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVCVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.659 177.584 0.124 0.000 1.274 8 A CA 0.000 52.099 52.037 0.103 0.000 0.836 8 A CB 0.000 19.091 19.000 0.152 0.000 0.831 9 R N 3.357 123.892 120.500 0.059 0.000 2.275 9 R HA 0.369 4.709 4.340 -0.000 0.000 0.326 9 R C 0.369 176.648 176.300 -0.034 0.000 0.973 9 R CA -0.715 55.393 56.100 0.015 0.000 0.854 9 R CB 1.007 31.313 30.300 0.009 0.000 1.156 9 R HN 0.900 nan 8.270 nan 0.000 0.487 10 I N 0.924 121.420 120.570 -0.122 0.000 2.692 10 I HA 0.188 4.357 4.170 -0.000 0.000 0.284 10 I C -0.299 175.762 176.117 -0.093 0.000 1.159 10 I CA -0.161 61.033 61.300 -0.175 0.000 1.423 10 I CB 0.110 37.899 38.000 -0.353 0.000 1.380 10 I HN 0.557 nan 8.210 nan 0.000 0.580 11 N N 4.968 123.630 118.700 -0.063 0.000 2.732 11 N HA 0.571 5.311 4.740 -0.000 0.000 0.259 11 N C -2.802 172.699 175.510 -0.016 0.000 1.402 11 N CA -1.901 51.132 53.050 -0.029 0.000 0.829 11 N CB 1.008 39.496 38.487 0.002 0.000 1.495 11 N HN 0.193 nan 8.380 nan 0.000 0.511 12 P HA -0.065 nan 4.420 nan 0.000 0.223 12 P C 0.560 177.876 177.300 0.027 0.000 1.144 12 P CA 1.557 64.668 63.100 0.019 0.000 0.783 12 P CB 0.006 31.736 31.700 0.051 0.000 0.771 13 T N -5.221 109.349 114.554 0.027 0.000 3.040 13 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 13 T C 1.000 175.714 174.700 0.023 0.000 1.058 13 T CA 0.079 62.195 62.100 0.028 0.000 0.988 13 T CB -0.667 68.218 68.868 0.029 0.000 0.993 13 T HN 0.080 nan 8.240 nan 0.000 0.519 14 N N 0.221 118.930 118.700 0.015 0.000 2.197 14 N HA 0.237 4.977 4.740 -0.000 0.000 0.228 14 N C -0.651 174.866 175.510 0.012 0.000 1.212 14 N CA -0.565 52.493 53.050 0.014 0.000 0.883 14 N CB 0.652 39.145 38.487 0.010 0.000 1.107 14 N HN 0.170 nan 8.380 nan 0.000 0.519 15 S N -0.376 115.331 115.700 0.012 0.000 2.570 15 S HA 0.894 5.364 4.470 -0.000 0.000 0.286 15 S C -1.098 173.534 174.600 0.052 0.000 1.099 15 S CA -0.695 57.512 58.200 0.011 0.000 0.913 15 S CB 1.970 65.150 63.200 -0.035 0.000 1.085 15 S HN 0.468 nan 8.310 nan 0.000 0.480 16 A N 1.269 124.142 122.820 0.087 0.000 2.413 16 A HA 0.826 5.146 4.320 -0.000 0.000 0.307 16 A C -1.414 176.303 177.584 0.220 0.000 1.087 16 A CA -0.642 51.501 52.037 0.175 0.000 0.750 16 A CB 1.058 20.238 19.000 0.300 0.000 1.296 16 A HN 0.689 nan 8.150 nan 0.000 0.423 17 L N 1.485 122.845 121.223 0.229 0.000 2.264 17 L HA 0.720 5.060 4.340 -0.000 0.000 0.289 17 L C -1.689 175.399 176.870 0.363 0.000 1.044 17 L CA -0.138 54.838 54.840 0.228 0.000 0.807 17 L CB 0.253 42.376 42.059 0.106 0.000 1.192 17 L HN 0.482 nan 8.230 nan 0.000 0.425 18 F N 5.138 125.111 119.950 0.038 0.000 2.388 18 F HA 0.441 4.968 4.527 -0.000 0.000 0.358 18 F C -0.085 175.736 175.800 0.035 0.000 1.122 18 F CA -0.699 57.330 58.000 0.048 0.000 1.056 18 F CB 1.672 40.705 39.000 0.056 0.000 1.155 18 F HN 0.103 nan 8.300 nan 0.000 0.461 19 V N 3.859 123.823 119.914 0.082 0.000 2.333 19 V HA 0.141 4.260 4.120 -0.000 0.000 0.274 19 V C -0.182 175.940 176.094 0.047 0.000 1.028 19 V CA -0.698 61.631 62.300 0.049 0.000 0.851 19 V CB 1.217 33.043 31.823 0.005 0.000 1.000 19 V HN 0.859 nan 8.190 nan 0.000 0.456 20 C N 6.008 125.341 119.300 0.055 0.000 2.168 20 C HA 0.372 4.832 4.460 -0.000 0.000 0.333 20 C C 0.634 175.620 174.990 -0.006 0.000 1.106 20 C CA -0.615 58.431 59.018 0.047 0.000 1.574 20 C CB -1.948 25.824 27.740 0.054 0.000 2.055 20 C HN 1.020 nan 8.230 nan 0.000 0.473 21 D N 3.288 123.702 120.400 0.022 0.000 2.751 21 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 21 D C 0.034 176.318 176.300 -0.027 0.000 1.149 21 D CA 0.874 54.887 54.000 0.022 0.000 0.682 21 D CB -1.051 39.745 40.800 -0.006 0.000 1.068 21 D HN 0.673 nan 8.370 nan 0.000 0.429 22 L N 0.616 121.856 121.223 0.030 0.000 2.391 22 L HA 0.080 4.420 4.340 -0.000 0.000 0.249 22 L C 1.070 178.077 176.870 0.230 0.000 1.308 22 L CA 0.275 55.165 54.840 0.084 0.000 1.209 22 L CB -0.147 41.918 42.059 0.011 0.000 1.401 22 L HN -0.034 nan 8.230 nan 0.000 0.416 23 Q N 0.029 120.044 119.800 0.358 0.000 2.215 23 Q HA 0.170 4.510 4.340 -0.000 0.000 0.256 23 Q C 0.705 176.940 176.000 0.392 0.000 0.972 23 Q CA -0.792 55.235 55.803 0.373 0.000 0.889 23 Q CB 1.937 30.899 28.738 0.374 0.000 1.281 23 Q HN 0.177 nan 8.270 nan 0.000 0.456 24 E N 1.005 121.342 120.200 0.228 0.000 2.110 24 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 24 E C 0.944 177.538 176.600 -0.011 0.000 0.988 24 E CA 1.149 57.629 56.400 0.133 0.000 0.804 24 E CB 0.255 30.013 29.700 0.096 0.000 0.745 24 E HN 0.394 nan 8.360 nan 0.000 0.458 25 K N -0.139 120.230 120.400 -0.051 0.000 2.504 25 K HA -0.045 4.274 4.320 -0.000 0.000 0.195 25 K C 1.545 177.965 176.600 -0.300 0.000 1.036 25 K CA 0.263 56.438 56.287 -0.187 0.000 0.984 25 K CB -0.226 32.137 32.500 -0.228 0.000 0.788 25 K HN 0.154 nan 8.250 nan 0.000 0.488 26 F N 0.696 120.536 119.950 -0.183 0.000 2.743 26 F HA 0.091 4.618 4.527 -0.000 0.000 0.297 26 F C 2.178 177.602 175.800 -0.627 0.000 1.131 26 F CA 0.107 57.962 58.000 -0.241 0.000 1.426 26 F CB -0.323 38.650 39.000 -0.045 0.000 1.116 26 F HN -0.044 nan 8.300 nan 0.000 0.583 27 A N -0.503 121.833 122.820 -0.807 0.000 1.927 27 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 27 A C 2.348 179.562 177.584 -0.616 0.000 1.185 27 A CA 2.443 53.658 52.037 -1.369 0.000 0.639 27 A CB -0.963 17.626 19.000 -0.685 0.000 0.820 27 A HN 0.287 nan 8.150 nan 0.000 0.451 28 S N -0.816 114.692 115.700 -0.319 0.000 2.528 28 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 28 S C 0.880 175.415 174.600 -0.110 0.000 0.985 28 S CA 0.631 58.733 58.200 -0.164 0.000 0.914 28 S CB -0.209 62.918 63.200 -0.123 0.000 0.776 28 S HN 0.754 nan 8.310 nan 0.000 0.526 29 N N 0.678 119.320 118.700 -0.096 0.000 2.275 29 N HA 0.276 5.016 4.740 -0.000 0.000 0.236 29 N C -1.100 174.442 175.510 0.052 0.000 1.154 29 N CA 0.052 53.091 53.050 -0.018 0.000 0.866 29 N CB 0.742 39.227 38.487 -0.005 0.000 1.093 29 N HN 0.153 nan 8.380 nan 0.000 0.515 30 I N 0.972 121.576 120.570 0.057 0.000 2.533 30 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 30 I C -0.250 175.921 176.117 0.090 0.000 1.056 30 I CA -0.844 60.535 61.300 0.132 0.000 1.057 30 I CB 1.661 39.852 38.000 0.318 0.000 1.240 30 I HN -0.115 nan 8.210 nan 0.000 0.423 31 K N 5.762 126.160 120.400 -0.003 0.000 2.451 31 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 31 K C -0.482 176.175 176.600 0.094 0.000 1.020 31 K CA 0.052 56.261 56.287 -0.130 0.000 1.008 31 K CB 0.008 32.328 32.500 -0.299 0.000 0.917 31 K HN 0.473 nan 8.250 nan 0.000 0.478 32 Y N -0.045 120.329 120.300 0.124 0.000 3.689 32 Y HA -0.285 4.265 4.550 -0.000 0.000 0.221 32 Y C 0.955 176.934 175.900 0.131 0.000 1.247 32 Y CA 0.293 58.467 58.100 0.123 0.000 1.671 32 Y CB -2.869 35.655 38.460 0.107 0.000 1.521 32 Y HN 0.673 nan 8.280 nan 0.000 0.632 33 F N 1.468 121.490 119.950 0.120 0.000 2.069 33 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 33 F C -0.246 175.609 175.800 0.092 0.000 1.113 33 F CA 2.059 60.117 58.000 0.095 0.000 1.214 33 F CB -1.081 37.962 39.000 0.072 0.000 0.978 33 F HN 0.025 nan 8.300 nan 0.000 0.474 34 P HA -0.158 nan 4.420 nan 0.000 0.215 34 P C 1.234 178.528 177.300 -0.009 0.000 1.153 34 P CA 1.910 65.046 63.100 0.060 0.000 0.853 34 P CB -0.021 31.757 31.700 0.131 0.000 0.788 35 E N -0.672 119.561 120.200 0.056 0.000 2.058 35 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 35 E C 1.961 178.542 176.600 -0.031 0.000 0.997 35 E CA 1.105 57.526 56.400 0.035 0.000 0.801 35 E CB -0.892 28.866 29.700 0.096 0.000 0.746 35 E HN 0.118 nan 8.360 nan 0.000 0.450 36 I N 0.723 121.258 120.570 -0.058 0.000 2.208 36 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 36 I C 2.076 178.084 176.117 -0.181 0.000 1.097 36 I CA 1.139 62.371 61.300 -0.113 0.000 1.363 36 I CB -0.971 36.949 38.000 -0.134 0.000 1.051 36 I HN 0.156 nan 8.210 nan 0.000 0.413 37 I N 0.462 120.858 120.570 -0.289 0.000 2.202 37 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 37 I C 2.539 178.582 176.117 -0.123 0.000 1.091 37 I CA 1.372 62.522 61.300 -0.250 0.000 1.368 37 I CB -1.806 36.006 38.000 -0.313 0.000 1.058 37 I HN 0.200 nan 8.210 nan 0.000 0.410 38 T N 0.751 115.252 114.554 -0.089 0.000 2.684 38 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 38 T C 1.900 176.571 174.700 -0.050 0.000 1.036 38 T CA 2.166 64.235 62.100 -0.051 0.000 1.148 38 T CB -0.251 68.599 68.868 -0.031 0.000 0.863 38 T HN 0.356 nan 8.240 nan 0.000 0.436 39 T N 1.393 115.914 114.554 -0.055 0.000 2.896 39 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 39 T C 2.439 177.110 174.700 -0.047 0.000 1.050 39 T CA 0.998 63.069 62.100 -0.048 0.000 1.140 39 T CB -0.279 68.561 68.868 -0.047 0.000 0.877 39 T HN 0.263 nan 8.240 nan 0.000 0.457 40 S N 1.281 116.947 115.700 -0.057 0.000 2.370 40 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 40 S C 2.139 176.715 174.600 -0.040 0.000 1.033 40 S CA 1.159 59.330 58.200 -0.048 0.000 1.011 40 S CB -0.245 62.916 63.200 -0.065 0.000 0.852 40 S HN 0.275 nan 8.310 nan 0.000 0.457 41 R N 1.717 122.190 120.500 -0.046 0.000 2.105 41 R HA 0.035 4.374 4.340 -0.000 0.000 0.239 41 R C 2.159 178.439 176.300 -0.032 0.000 1.135 41 R CA 1.456 57.534 56.100 -0.036 0.000 0.967 41 R CB -0.398 29.881 30.300 -0.035 0.000 0.861 41 R HN 0.336 nan 8.270 nan 0.000 0.442 42 R N -0.455 120.023 120.500 -0.036 0.000 2.081 42 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 42 R C 1.989 178.268 176.300 -0.034 0.000 1.131 42 R CA 1.288 57.366 56.100 -0.037 0.000 0.960 42 R CB -0.413 29.862 30.300 -0.040 0.000 0.856 42 R HN 0.178 nan 8.270 nan 0.000 0.436 43 L N 0.636 121.842 121.223 -0.029 0.000 2.056 43 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 43 L C 2.289 179.150 176.870 -0.015 0.000 1.078 43 L CA 1.573 56.400 54.840 -0.021 0.000 0.749 43 L CB -0.732 41.319 42.059 -0.012 0.000 0.901 43 L HN 0.228 nan 8.230 nan 0.000 0.433 44 I N -0.252 120.309 120.570 -0.016 0.000 2.226 44 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 44 I C 2.185 178.292 176.117 -0.017 0.000 1.100 44 I CA 1.129 62.420 61.300 -0.014 0.000 1.374 44 I CB -0.261 37.728 38.000 -0.018 0.000 1.057 44 I HN 0.243 nan 8.210 nan 0.000 0.413 45 D N 1.138 121.524 120.400 -0.022 0.000 2.092 45 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 45 D C 2.266 178.551 176.300 -0.024 0.000 0.994 45 D CA 1.740 55.726 54.000 -0.024 0.000 0.828 45 D CB -0.278 40.504 40.800 -0.030 0.000 0.963 45 D HN 0.336 nan 8.370 nan 0.000 0.450 46 A N 1.010 123.812 122.820 -0.029 0.000 1.908 46 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 46 A C 2.305 179.876 177.584 -0.021 0.000 1.181 46 A CA 2.453 54.471 52.037 -0.033 0.000 0.627 46 A CB -0.729 18.246 19.000 -0.043 0.000 0.818 46 A HN 0.252 nan 8.150 nan 0.000 0.445 47 A N -0.585 122.227 122.820 -0.013 0.000 1.930 47 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 47 A C 2.258 179.843 177.584 0.002 0.000 1.175 47 A CA 1.593 53.629 52.037 -0.001 0.000 0.627 47 A CB -0.476 18.529 19.000 0.008 0.000 0.815 47 A HN 0.548 nan 8.150 nan 0.000 0.443 48 R N -0.280 120.218 120.500 -0.004 0.000 2.075 48 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 48 R C 1.901 178.202 176.300 0.001 0.000 1.126 48 R CA 1.695 57.793 56.100 -0.003 0.000 0.963 48 R CB -0.366 29.928 30.300 -0.009 0.000 0.858 48 R HN 0.539 nan 8.270 nan 0.000 0.435 49 I N 0.770 121.339 120.570 -0.001 0.000 2.286 49 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 49 I C 1.589 177.720 176.117 0.023 0.000 1.115 49 I CA 1.130 62.433 61.300 0.006 0.000 1.392 49 I CB 0.044 38.041 38.000 -0.004 0.000 1.065 49 I HN 0.194 nan 8.210 nan 0.000 0.418 50 L N -0.170 121.064 121.223 0.019 0.000 2.653 50 L HA 0.170 4.510 4.340 -0.000 0.000 0.231 50 L C 0.709 177.601 176.870 0.038 0.000 1.153 50 L CA -0.066 54.797 54.840 0.038 0.000 0.933 50 L CB -0.048 42.018 42.059 0.013 0.000 1.175 50 L HN 0.128 nan 8.230 nan 0.000 0.473 51 S N 0.290 116.006 115.700 0.027 0.000 3.587 51 S HA -0.178 4.292 4.470 -0.000 0.000 0.337 51 S C 0.359 174.975 174.600 0.027 0.000 1.119 51 S CA 0.435 58.650 58.200 0.026 0.000 0.976 51 S CB -1.849 61.368 63.200 0.029 0.000 0.922 51 S HN 0.338 nan 8.310 nan 0.000 0.503 52 I N 2.117 122.702 120.570 0.025 0.000 2.371 52 I HA 0.251 4.420 4.170 -0.000 0.000 0.290 52 I C -1.941 174.199 176.117 0.039 0.000 1.028 52 I CA -2.320 58.999 61.300 0.032 0.000 1.345 52 I CB 0.671 38.685 38.000 0.025 0.000 1.407 52 I HN -0.087 nan 8.210 nan 0.000 0.501 53 P HA 0.040 nan 4.420 nan 0.000 0.265 53 P C -0.872 176.469 177.300 0.068 0.000 1.193 53 P CA 0.137 63.272 63.100 0.060 0.000 0.765 53 P CB 0.396 32.147 31.700 0.084 0.000 0.823 54 T N 4.222 118.792 114.554 0.028 0.000 2.824 54 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 54 T C -0.222 174.431 174.700 -0.079 0.000 0.993 54 T CA -0.377 61.723 62.100 -0.000 0.000 0.967 54 T CB 0.669 69.529 68.868 -0.013 0.000 0.960 54 T HN 0.125 nan 8.240 nan 0.000 0.441 55 I N 3.577 124.032 120.570 -0.190 0.000 2.406 55 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 55 I C -0.284 175.660 176.117 -0.289 0.000 0.999 55 I CA -0.944 60.149 61.300 -0.344 0.000 1.124 55 I CB 1.630 39.133 38.000 -0.828 0.000 1.289 55 I HN 0.348 nan 8.210 nan 0.000 0.441 56 V N 5.261 125.051 119.914 -0.207 0.000 2.555 56 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 56 V C 0.258 176.316 176.094 -0.061 0.000 1.038 56 V CA -0.519 61.708 62.300 -0.121 0.000 0.887 56 V CB 2.125 33.884 31.823 -0.106 0.000 0.991 56 V HN 0.910 nan 8.190 nan 0.000 0.434 57 T N 0.989 115.554 114.554 0.017 0.000 2.924 57 T HA 0.790 5.140 4.350 -0.000 0.000 0.291 57 T C -0.847 173.913 174.700 0.100 0.000 1.045 57 T CA -0.864 61.293 62.100 0.095 0.000 1.015 57 T CB 2.402 71.349 68.868 0.131 0.000 1.103 57 T HN 0.641 nan 8.240 nan 0.000 0.496 58 E N 0.852 121.130 120.200 0.130 0.000 2.260 58 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 58 E C -1.234 175.467 176.600 0.167 0.000 0.887 58 E CA -0.789 55.696 56.400 0.143 0.000 0.777 58 E CB 2.335 32.110 29.700 0.126 0.000 1.205 58 E HN 0.631 nan 8.360 nan 0.000 0.414 59 Q N 2.506 122.437 119.800 0.218 0.000 2.293 59 Q HA 0.030 4.369 4.340 -0.000 0.000 0.263 59 Q C -0.962 175.197 176.000 0.265 0.000 1.002 59 Q CA -0.172 55.790 55.803 0.265 0.000 0.910 59 Q CB 0.126 29.070 28.738 0.344 0.000 1.185 59 Q HN 0.573 nan 8.270 nan 0.000 0.401 60 Y N 5.854 126.205 120.300 0.085 0.000 3.003 60 Y HA -0.228 4.322 4.550 -0.000 0.000 0.211 60 Y C -1.709 174.184 175.900 -0.011 0.000 1.192 60 Y CA 0.591 58.713 58.100 0.036 0.000 0.795 60 Y CB -0.224 38.257 38.460 0.035 0.000 1.172 60 Y HN 0.730 nan 8.280 nan 0.000 0.420 61 P HA -0.187 nan 4.420 nan 0.000 0.228 61 P C 1.266 178.314 177.300 -0.419 0.000 1.151 61 P CA 1.542 64.459 63.100 -0.305 0.000 0.770 61 P CB 0.156 31.656 31.700 -0.333 0.000 0.786 62 K N 0.197 120.266 120.400 -0.551 0.000 2.211 62 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 62 K C 1.980 178.406 176.600 -0.292 0.000 1.050 62 K CA 1.602 57.592 56.287 -0.495 0.000 0.945 62 K CB -0.462 31.592 32.500 -0.742 0.000 0.732 62 K HN 0.142 nan 8.250 nan 0.000 0.451 63 G N -0.350 108.338 108.800 -0.187 0.000 2.747 63 G HA2 0.066 4.026 3.960 -0.000 0.000 0.202 63 G HA3 0.066 4.026 3.960 -0.000 0.000 0.202 63 G C 1.072 175.959 174.900 -0.022 0.000 1.090 63 G CA -0.279 44.860 45.100 0.064 0.000 0.779 63 G HN 0.133 nan 8.290 nan 0.000 0.535 64 L N 0.812 122.008 121.223 -0.045 0.000 2.640 64 L HA 0.360 4.700 4.340 -0.000 0.000 0.230 64 L C 1.515 178.319 176.870 -0.110 0.000 1.123 64 L CA 0.281 55.053 54.840 -0.113 0.000 0.900 64 L CB -0.056 41.957 42.059 -0.076 0.000 1.146 64 L HN 0.375 nan 8.230 nan 0.000 0.484 65 G N -0.061 108.635 108.800 -0.173 0.000 2.698 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.233 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.233 65 G C -0.504 174.226 174.900 -0.282 0.000 1.352 65 G CA -0.610 44.355 45.100 -0.224 0.000 0.879 65 G HN 0.245 nan 8.290 nan 0.000 0.567 66 H N -0.362 118.732 119.070 0.041 0.000 2.615 66 H HA 0.522 5.078 4.556 -0.000 0.000 0.346 66 H C 0.680 176.058 175.328 0.082 0.000 1.200 66 H CA 0.158 56.236 56.048 0.050 0.000 1.264 66 H CB 0.729 30.503 29.762 0.020 0.000 1.699 66 H HN 0.662 nan 8.280 nan 0.000 0.567 67 T N 1.539 116.222 114.554 0.216 0.000 2.923 67 T HA -0.012 4.337 4.350 -0.000 0.000 0.304 67 T C 0.690 175.475 174.700 0.142 0.000 1.044 67 T CA -0.268 61.925 62.100 0.154 0.000 1.141 67 T CB 0.018 68.941 68.868 0.093 0.000 1.023 67 T HN 0.221 nan 8.240 nan 0.000 0.533 68 V N 7.563 127.570 119.914 0.154 0.000 2.583 68 V HA -0.042 4.078 4.120 -0.000 0.000 0.302 68 V C -1.018 175.124 176.094 0.080 0.000 1.033 68 V CA -0.731 61.652 62.300 0.139 0.000 1.194 68 V CB 0.239 32.154 31.823 0.152 0.000 0.879 68 V HN 0.804 nan 8.190 nan 0.000 0.482 69 P HA -0.154 nan 4.420 nan 0.000 0.216 69 P C 1.714 179.028 177.300 0.022 0.000 1.154 69 P CA 1.678 64.800 63.100 0.037 0.000 0.865 69 P CB -0.043 31.678 31.700 0.036 0.000 0.789 70 T N -0.577 113.993 114.554 0.026 0.000 2.803 70 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 70 T C 1.733 176.433 174.700 -0.001 0.000 1.052 70 T CA 1.106 63.212 62.100 0.010 0.000 1.136 70 T CB -0.859 68.016 68.868 0.011 0.000 0.864 70 T HN 0.103 nan 8.240 nan 0.000 0.467 71 L N 0.197 121.421 121.223 0.001 0.000 2.044 71 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 71 L C 2.677 179.540 176.870 -0.012 0.000 1.075 71 L CA 1.246 56.080 54.840 -0.009 0.000 0.747 71 L CB -0.455 41.599 42.059 -0.008 0.000 0.903 71 L HN 0.160 nan 8.230 nan 0.000 0.435 72 K N 0.302 120.698 120.400 -0.006 0.000 2.152 72 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 72 K C 1.940 178.526 176.600 -0.023 0.000 1.048 72 K CA 1.394 57.669 56.287 -0.019 0.000 0.933 72 K CB -0.076 32.413 32.500 -0.019 0.000 0.721 72 K HN 0.349 nan 8.250 nan 0.000 0.447 73 E N -0.447 119.743 120.200 -0.016 0.000 2.204 73 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 73 E C 1.931 178.520 176.600 -0.018 0.000 0.989 73 E CA 0.909 57.299 56.400 -0.016 0.000 0.824 73 E CB 0.011 29.704 29.700 -0.011 0.000 0.756 73 E HN 0.443 nan 8.360 nan 0.000 0.477 74 G N 0.533 109.322 108.800 -0.019 0.000 2.777 74 G HA2 0.027 3.986 3.960 -0.000 0.000 0.211 74 G HA3 0.027 3.986 3.960 -0.000 0.000 0.211 74 G C 0.616 175.503 174.900 -0.022 0.000 1.149 74 G CA -0.247 44.841 45.100 -0.020 0.000 0.785 74 G HN 0.006 nan 8.290 nan 0.000 0.536 75 L N 1.350 122.557 121.223 -0.027 0.000 2.456 75 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 75 L C 1.135 177.987 176.870 -0.030 0.000 1.189 75 L CA -0.778 54.043 54.840 -0.032 0.000 0.846 75 L CB 0.755 42.787 42.059 -0.045 0.000 1.111 75 L HN 0.119 nan 8.230 nan 0.000 0.475 76 A N 2.189 124.993 122.820 -0.027 0.000 2.466 76 A HA 0.054 4.374 4.320 -0.000 0.000 0.238 76 A C 1.295 178.861 177.584 -0.029 0.000 1.074 76 A CA 0.027 52.050 52.037 -0.022 0.000 0.774 76 A CB 0.121 19.111 19.000 -0.016 0.000 1.015 76 A HN 0.957 nan 8.150 nan 0.000 0.498 77 E N 1.163 121.349 120.200 -0.024 0.000 2.130 77 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 77 E C 0.150 176.730 176.600 -0.034 0.000 0.998 77 E CA 1.757 58.141 56.400 -0.027 0.000 0.806 77 E CB -0.220 29.468 29.700 -0.020 0.000 0.738 77 E HN 0.569 nan 8.360 nan 0.000 0.459 78 N N 0.882 119.563 118.700 -0.031 0.000 2.458 78 N HA 0.094 4.834 4.740 -0.000 0.000 0.274 78 N C -1.125 174.355 175.510 -0.050 0.000 1.242 78 N CA 0.060 53.089 53.050 -0.036 0.000 0.904 78 N CB 1.202 39.678 38.487 -0.019 0.000 1.206 78 N HN 0.037 nan 8.380 nan 0.000 0.510 79 T N 3.151 117.665 114.554 -0.067 0.000 2.779 79 T HA 0.234 4.583 4.350 -0.000 0.000 0.296 79 T C -2.070 172.530 174.700 -0.166 0.000 0.938 79 T CA -0.784 61.259 62.100 -0.096 0.000 1.119 79 T CB 1.147 69.964 68.868 -0.085 0.000 0.891 79 T HN 0.164 nan 8.240 nan 0.000 0.526 80 P HA 0.510 nan 4.420 nan 0.000 0.282 80 P C -0.864 176.025 177.300 -0.685 0.000 1.249 80 P CA -0.592 62.221 63.100 -0.478 0.000 0.806 80 P CB 0.937 32.304 31.700 -0.555 0.000 0.984 81 I N 2.382 122.536 120.570 -0.694 0.000 2.418 81 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 81 I C -0.577 175.222 176.117 -0.531 0.000 1.008 81 I CA -0.698 60.291 61.300 -0.519 0.000 1.104 81 I CB 1.041 38.911 38.000 -0.217 0.000 1.264 81 I HN 0.117 nan 8.210 nan 0.000 0.438 82 F N 4.343 124.287 119.950 -0.010 0.000 2.444 82 F HA 0.337 4.864 4.527 -0.000 0.000 0.342 82 F C 0.510 176.328 175.800 0.029 0.000 1.121 82 F CA -1.166 56.836 58.000 0.004 0.000 0.997 82 F CB 0.993 39.986 39.000 -0.011 0.000 1.130 82 F HN 0.434 nan 8.300 nan 0.000 0.454 83 D N 2.735 123.265 120.400 0.218 0.000 2.329 83 D HA 0.470 5.110 4.640 -0.000 0.000 0.246 83 D C -0.827 175.564 176.300 0.152 0.000 1.111 83 D CA -0.511 53.582 54.000 0.154 0.000 0.941 83 D CB 2.032 42.895 40.800 0.104 0.000 1.169 83 D HN 0.760 nan 8.370 nan 0.000 0.441 84 K N -1.781 118.705 120.400 0.143 0.000 2.597 84 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 84 K C -0.214 176.471 176.600 0.141 0.000 0.975 84 K CA -0.848 55.513 56.287 0.123 0.000 0.867 84 K CB 1.251 33.820 32.500 0.115 0.000 1.465 84 K HN 0.390 nan 8.250 nan 0.000 0.417 85 T N -2.531 112.074 114.554 0.086 0.000 2.971 85 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 85 T C 0.252 174.888 174.700 -0.107 0.000 1.022 85 T CA -0.168 61.956 62.100 0.039 0.000 0.980 85 T CB 0.130 69.004 68.868 0.010 0.000 1.044 85 T HN 0.293 nan 8.240 nan 0.000 0.501 86 K N 1.572 121.919 120.400 -0.088 0.000 2.326 86 K HA 0.266 4.585 4.320 -0.000 0.000 0.275 86 K C 0.401 176.986 176.600 -0.024 0.000 1.018 86 K CA -0.384 55.807 56.287 -0.159 0.000 0.962 86 K CB 0.386 32.851 32.500 -0.059 0.000 0.953 86 K HN 0.080 nan 8.250 nan 0.000 0.475 87 F N 0.363 120.338 119.950 0.042 0.000 2.146 87 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 87 F C 1.799 177.624 175.800 0.041 0.000 1.096 87 F CA 0.595 58.616 58.000 0.035 0.000 1.275 87 F CB -0.763 38.243 39.000 0.010 0.000 1.008 87 F HN 0.351 nan 8.300 nan 0.000 0.480 88 S N 0.377 116.207 115.700 0.216 0.000 2.562 88 S HA 0.054 4.524 4.470 -0.000 0.000 0.281 88 S C 1.102 175.792 174.600 0.151 0.000 1.333 88 S CA -0.491 57.803 58.200 0.157 0.000 1.052 88 S CB 0.461 63.737 63.200 0.127 0.000 0.884 88 S HN 0.239 nan 8.310 nan 0.000 0.506 89 M N 3.033 122.741 119.600 0.179 0.000 2.659 89 M HA 0.059 4.539 4.480 -0.000 0.000 0.243 89 M C 0.362 176.795 176.300 0.222 0.000 1.111 89 M CA 0.146 55.577 55.300 0.219 0.000 1.070 89 M CB -0.306 32.499 32.600 0.342 0.000 1.525 89 M HN 0.519 nan 8.290 nan 0.000 0.517 90 C N 3.252 122.653 119.300 0.169 0.000 2.262 90 C HA 0.374 4.834 4.460 -0.000 0.000 0.413 90 C C 0.780 175.808 174.990 0.063 0.000 1.019 90 C CA -1.271 57.824 59.018 0.129 0.000 1.320 90 C CB -2.249 25.551 27.740 0.101 0.000 1.657 90 C HN 0.354 nan 8.230 nan 0.000 0.510 91 I N -0.237 120.348 120.570 0.025 0.000 2.863 91 I HA 0.485 4.655 4.170 -0.000 0.000 0.311 91 I C -1.984 174.082 176.117 -0.085 0.000 1.026 91 I CA -2.588 58.693 61.300 -0.032 0.000 1.077 91 I CB 0.783 38.754 38.000 -0.048 0.000 1.262 91 I HN -0.035 nan 8.210 nan 0.000 0.461 92 P HA -0.116 nan 4.420 nan 0.000 0.217 92 P C -1.498 175.699 177.300 -0.172 0.000 1.158 92 P CA 2.150 65.191 63.100 -0.098 0.000 0.887 92 P CB -1.328 30.327 31.700 -0.076 0.000 0.792 93 P HA -0.094 nan 4.420 nan 0.000 0.228 93 P C 1.197 178.180 177.300 -0.528 0.000 1.151 93 P CA 1.612 64.389 63.100 -0.538 0.000 0.770 93 P CB -0.805 30.237 31.700 -1.096 0.000 0.786 94 T N -4.796 109.554 114.554 -0.340 0.000 3.037 94 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 94 T C 1.608 176.328 174.700 0.033 0.000 1.079 94 T CA 0.138 62.176 62.100 -0.103 0.000 1.067 94 T CB -0.514 68.371 68.868 0.029 0.000 0.948 94 T HN 0.057 nan 8.240 nan 0.000 0.496 95 E N 1.351 121.547 120.200 -0.008 0.000 2.130 95 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 95 E C 1.905 178.527 176.600 0.037 0.000 0.998 95 E CA 1.369 57.782 56.400 0.022 0.000 0.806 95 E CB -0.102 29.596 29.700 -0.003 0.000 0.738 95 E HN 0.535 nan 8.360 nan 0.000 0.459 96 D N -0.527 119.889 120.400 0.027 0.000 2.123 96 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 96 D C 1.707 178.047 176.300 0.066 0.000 0.976 96 D CA 1.180 55.204 54.000 0.039 0.000 0.831 96 D CB 0.231 41.049 40.800 0.031 0.000 0.974 96 D HN 0.107 nan 8.370 nan 0.000 0.469 97 T N 1.207 115.819 114.554 0.097 0.000 2.746 97 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 97 T C 2.144 176.930 174.700 0.143 0.000 1.039 97 T CA 0.505 62.686 62.100 0.134 0.000 1.142 97 T CB -0.166 68.814 68.868 0.186 0.000 0.866 97 T HN 0.169 nan 8.240 nan 0.000 0.444 98 L N 0.405 121.718 121.223 0.150 0.000 2.265 98 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 98 L C 2.550 179.456 176.870 0.060 0.000 1.117 98 L CA 1.103 56.006 54.840 0.104 0.000 0.782 98 L CB -0.452 41.662 42.059 0.091 0.000 0.914 98 L HN 0.238 nan 8.230 nan 0.000 0.441 99 K N 0.252 120.685 120.400 0.056 0.000 2.148 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 99 K C 1.875 178.499 176.600 0.039 0.000 1.050 99 K CA 1.025 57.336 56.287 0.040 0.000 0.942 99 K CB 0.052 32.573 32.500 0.035 0.000 0.724 99 K HN 0.283 nan 8.250 nan 0.000 0.446 100 K N 0.726 121.155 120.400 0.049 0.000 2.400 100 K HA 0.017 4.336 4.320 -0.000 0.000 0.194 100 K C 0.552 177.178 176.600 0.044 0.000 1.033 100 K CA 0.293 56.607 56.287 0.045 0.000 1.021 100 K CB 0.538 33.069 32.500 0.051 0.000 0.808 100 K HN 0.027 nan 8.250 nan 0.000 0.505 101 V N -1.997 117.946 119.914 0.047 0.000 3.001 101 V HA 0.274 4.394 4.120 -0.000 0.000 0.314 101 V C 0.014 176.125 176.094 0.028 0.000 1.099 101 V CA -0.903 61.422 62.300 0.040 0.000 0.989 101 V CB 2.026 33.882 31.823 0.054 0.000 1.040 101 V HN -0.115 nan 8.190 nan 0.000 0.434 102 Q N 0.777 120.592 119.800 0.026 0.000 2.392 102 Q HA 0.387 4.727 4.340 -0.000 0.000 0.219 102 Q C 0.100 176.123 176.000 0.037 0.000 0.895 102 Q CA 0.462 56.281 55.803 0.026 0.000 0.929 102 Q CB 0.384 29.140 28.738 0.029 0.000 1.077 102 Q HN 0.815 nan 8.270 nan 0.000 0.532 103 N N 0.066 118.791 118.700 0.042 0.000 2.314 103 N HA 0.405 5.145 4.740 -0.000 0.000 0.304 103 N C -1.385 174.145 175.510 0.033 0.000 1.073 103 N CA -0.335 52.765 53.050 0.084 0.000 0.822 103 N CB 2.746 41.259 38.487 0.042 0.000 1.280 103 N HN -0.191 nan 8.380 nan 0.000 0.489 104 V N 2.912 122.855 119.914 0.049 0.000 2.444 104 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 104 V C 0.006 176.135 176.094 0.059 0.000 1.022 104 V CA -0.813 61.452 62.300 -0.058 0.000 0.850 104 V CB 1.691 33.304 31.823 -0.350 0.000 0.992 104 V HN 0.494 nan 8.190 nan 0.000 0.426 105 I N 5.891 126.497 120.570 0.059 0.000 2.352 105 I HA 0.312 4.481 4.170 -0.000 0.000 0.290 105 I C -0.274 175.901 176.117 0.097 0.000 1.036 105 I CA -0.279 61.066 61.300 0.075 0.000 1.336 105 I CB 1.151 39.172 38.000 0.036 0.000 1.407 105 I HN 0.379 nan 8.210 nan 0.000 0.497 106 L N 9.418 130.690 121.223 0.083 0.000 2.319 106 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 106 L C -0.266 176.652 176.870 0.079 0.000 1.005 106 L CA -0.476 54.422 54.840 0.095 0.000 0.828 106 L CB 1.449 43.545 42.059 0.061 0.000 1.227 106 L HN 0.407 nan 8.230 nan 0.000 0.415 107 V N 2.734 122.699 119.914 0.084 0.000 2.960 107 V HA 1.139 5.259 4.120 -0.000 0.000 0.315 107 V C 0.077 176.199 176.094 0.046 0.000 1.087 107 V CA 0.227 62.559 62.300 0.052 0.000 0.982 107 V CB 1.168 33.007 31.823 0.026 0.000 1.039 107 V HN 1.271 nan 8.190 nan 0.000 0.437 108 G N 1.991 110.803 108.800 0.020 0.000 2.315 108 G HA2 0.261 4.220 3.960 -0.000 0.000 0.296 108 G HA3 0.261 4.220 3.960 -0.000 0.000 0.296 108 G C -1.196 173.683 174.900 -0.035 0.000 1.289 108 G CA -0.348 44.744 45.100 -0.013 0.000 0.996 108 G HN 1.999 nan 8.290 nan 0.000 0.487 109 I N -3.545 116.961 120.570 -0.108 0.000 3.108 109 I HA 0.882 5.052 4.170 -0.000 0.000 0.312 109 I C 0.041 176.016 176.117 -0.236 0.000 1.095 109 I CA -0.848 60.352 61.300 -0.167 0.000 1.000 109 I CB 2.083 39.942 38.000 -0.234 0.000 1.229 109 I HN 0.879 nan 8.210 nan 0.000 0.454 110 E N 1.286 121.356 120.200 -0.216 0.000 2.267 110 E HA -0.193 4.157 4.350 -0.000 0.000 0.229 110 E C 0.879 177.365 176.600 -0.189 0.000 1.193 110 E CA 0.414 56.665 56.400 -0.248 0.000 0.695 110 E CB -1.123 28.384 29.700 -0.322 0.000 1.219 110 E HN 0.834 nan 8.360 nan 0.000 0.391 111 A N 1.378 124.162 122.820 -0.060 0.000 1.927 111 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 111 A C 1.781 179.327 177.584 -0.064 0.000 1.185 111 A CA 2.056 54.059 52.037 -0.057 0.000 0.639 111 A CB -0.611 18.309 19.000 -0.133 0.000 0.820 111 A HN 0.721 nan 8.150 nan 0.000 0.451 112 H N -2.098 116.880 119.070 -0.153 0.000 2.529 112 H HA 0.400 4.955 4.556 -0.000 0.000 0.277 112 H C 0.866 176.120 175.328 -0.124 0.000 1.004 112 H CA 0.877 56.849 56.048 -0.127 0.000 1.167 112 H CB -0.593 29.114 29.762 -0.092 0.000 1.445 112 H HN 0.286 nan 8.280 nan 0.000 0.554 113 V N -0.275 119.317 119.914 -0.538 0.000 4.822 113 V HA -0.036 4.084 4.120 -0.000 0.000 0.163 113 V C 2.422 178.361 176.094 -0.258 0.000 0.972 113 V CA 0.404 62.400 62.300 -0.506 0.000 1.430 113 V CB -0.572 30.779 31.823 -0.787 0.000 2.168 113 V HN 0.354 nan 8.190 nan 0.000 0.434 114 C N 0.710 119.873 119.300 -0.229 0.000 2.413 114 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 114 C C 2.797 177.773 174.990 -0.023 0.000 1.248 114 C CA 1.228 60.222 59.018 -0.040 0.000 1.742 114 C CB -0.758 26.974 27.740 -0.014 0.000 2.017 114 C HN 0.515 nan 8.230 nan 0.000 0.481 115 V N 0.580 120.455 119.914 -0.065 0.000 2.358 115 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 115 V C 2.307 178.354 176.094 -0.079 0.000 1.047 115 V CA 1.870 64.150 62.300 -0.034 0.000 1.035 115 V CB -0.733 31.081 31.823 -0.016 0.000 0.658 115 V HN 0.511 nan 8.190 nan 0.000 0.452 116 L N 0.022 121.158 121.223 -0.144 0.000 2.027 116 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 116 L C 2.510 179.175 176.870 -0.341 0.000 1.074 116 L CA 1.930 56.597 54.840 -0.288 0.000 0.745 116 L CB -0.813 41.074 42.059 -0.287 0.000 0.898 116 L HN 0.230 nan 8.230 nan 0.000 0.433 117 Q N -0.644 119.076 119.800 -0.134 0.000 2.084 117 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 117 Q C 2.194 178.228 176.000 0.058 0.000 0.978 117 Q CA 2.128 57.946 55.803 0.024 0.000 0.844 117 Q CB -0.994 27.823 28.738 0.131 0.000 0.898 117 Q HN 0.550 nan 8.270 nan 0.000 0.426 118 T N 0.979 115.557 114.554 0.040 0.000 2.684 118 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 118 T C 1.902 176.613 174.700 0.018 0.000 1.036 118 T CA 1.941 64.077 62.100 0.060 0.000 1.148 118 T CB -0.383 68.538 68.868 0.088 0.000 0.863 118 T HN 0.355 nan 8.240 nan 0.000 0.436 119 T N 1.098 115.627 114.554 -0.041 0.000 2.684 119 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 119 T C 1.703 176.438 174.700 0.059 0.000 1.036 119 T CA 1.190 63.261 62.100 -0.049 0.000 1.148 119 T CB -0.492 68.302 68.868 -0.125 0.000 0.863 119 T HN 0.327 nan 8.240 nan 0.000 0.436 120 Y N 1.900 122.208 120.300 0.013 0.000 2.165 120 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 120 Y C 2.472 178.375 175.900 0.006 0.000 1.155 120 Y CA 0.283 58.390 58.100 0.012 0.000 1.164 120 Y CB -0.913 37.562 38.460 0.025 0.000 0.978 120 Y HN 0.214 nan 8.280 nan 0.000 0.513 121 D N -0.357 120.150 120.400 0.178 0.000 2.117 121 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 121 D C 2.413 178.744 176.300 0.053 0.000 0.982 121 D CA 0.968 55.027 54.000 0.099 0.000 0.828 121 D CB -0.452 40.402 40.800 0.090 0.000 0.967 121 D HN 0.258 nan 8.370 nan 0.000 0.464 122 L N 0.172 121.409 121.223 0.024 0.000 2.046 122 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 122 L C 2.547 179.412 176.870 -0.010 0.000 1.077 122 L CA 0.679 55.502 54.840 -0.028 0.000 0.747 122 L CB -0.355 41.642 42.059 -0.102 0.000 0.896 122 L HN 0.037 nan 8.230 nan 0.000 0.432 123 L N -0.602 120.633 121.223 0.020 0.000 2.083 123 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 123 L C 2.546 179.427 176.870 0.019 0.000 1.083 123 L CA 1.233 56.086 54.840 0.022 0.000 0.752 123 L CB -0.488 41.605 42.059 0.056 0.000 0.899 123 L HN 0.281 nan 8.230 nan 0.000 0.433 124 E N 0.076 120.293 120.200 0.029 0.000 2.085 124 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 124 E C 2.192 178.798 176.600 0.009 0.000 0.994 124 E CA 1.041 57.450 56.400 0.015 0.000 0.801 124 E CB -0.037 29.675 29.700 0.019 0.000 0.743 124 E HN 0.370 nan 8.360 nan 0.000 0.453 125 R N -0.719 119.787 120.500 0.010 0.000 2.357 125 R HA -0.036 4.303 4.340 -0.000 0.000 0.202 125 R C 1.118 177.419 176.300 0.002 0.000 1.047 125 R CA 0.572 56.675 56.100 0.006 0.000 1.034 125 R CB 0.111 30.414 30.300 0.005 0.000 0.875 125 R HN 0.309 nan 8.270 nan 0.000 0.473 126 G N 0.273 109.073 108.800 -0.000 0.000 2.141 126 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.242 126 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.242 126 G C -0.039 174.858 174.900 -0.005 0.000 0.982 126 G CA -0.337 44.762 45.100 -0.001 0.000 0.662 126 G HN 0.139 nan 8.290 nan 0.000 0.527 127 L N 0.260 121.475 121.223 -0.013 0.000 2.399 127 L HA 0.463 4.802 4.340 -0.000 0.000 0.266 127 L C 0.607 177.460 176.870 -0.028 0.000 1.114 127 L CA -0.830 53.997 54.840 -0.021 0.000 0.804 127 L CB 0.826 42.856 42.059 -0.050 0.000 1.146 127 L HN 0.214 nan 8.230 nan 0.000 0.451 128 N N 0.339 119.031 118.700 -0.014 0.000 2.455 128 N HA 0.419 5.159 4.740 -0.000 0.000 0.280 128 N C -1.262 174.194 175.510 -0.089 0.000 1.055 128 N CA -0.498 52.519 53.050 -0.054 0.000 0.961 128 N CB 1.581 40.078 38.487 0.016 0.000 1.121 128 N HN 0.146 nan 8.380 nan 0.000 0.476 129 V N 2.296 122.082 119.914 -0.212 0.000 2.417 129 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 129 V C -0.767 175.123 176.094 -0.341 0.000 1.024 129 V CA -0.721 61.477 62.300 -0.170 0.000 0.861 129 V CB 0.932 32.691 31.823 -0.106 0.000 0.985 129 V HN 0.728 nan 8.190 nan 0.000 0.436 130 H N 2.552 121.594 119.070 -0.046 0.000 2.718 130 H HA 0.508 5.063 4.556 -0.000 0.000 0.295 130 H C -0.458 174.847 175.328 -0.038 0.000 1.051 130 H CA -0.508 55.516 56.048 -0.041 0.000 1.260 130 H CB 1.383 31.123 29.762 -0.037 0.000 1.403 130 H HN 0.428 nan 8.280 nan 0.000 0.488 131 V N 4.420 124.343 119.914 0.014 0.000 2.385 131 V HA 0.072 4.192 4.120 -0.000 0.000 0.269 131 V C 0.239 176.308 176.094 -0.042 0.000 1.043 131 V CA -0.714 61.588 62.300 0.003 0.000 0.906 131 V CB 1.073 32.902 31.823 0.011 0.000 0.995 131 V HN 0.515 nan 8.190 nan 0.000 0.467 132 V N 6.922 126.827 119.914 -0.016 0.000 2.326 132 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 132 V C 1.388 177.431 176.094 -0.086 0.000 1.114 132 V CA 0.309 62.578 62.300 -0.051 0.000 1.028 132 V CB 0.762 32.574 31.823 -0.018 0.000 1.170 132 V HN 0.878 nan 8.190 nan 0.000 0.494 133 V N 1.646 121.418 119.914 -0.236 0.000 2.490 133 V HA -0.159 3.960 4.120 -0.000 0.000 0.250 133 V C 1.787 177.801 176.094 -0.134 0.000 1.061 133 V CA 1.931 63.976 62.300 -0.425 0.000 1.064 133 V CB -0.627 30.632 31.823 -0.940 0.000 0.670 133 V HN 0.857 nan 8.190 nan 0.000 0.461 134 D N 1.338 121.670 120.400 -0.113 0.000 2.363 134 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 134 D C 1.222 177.504 176.300 -0.030 0.000 1.020 134 D CA 1.019 54.978 54.000 -0.069 0.000 0.892 134 D CB 0.261 41.009 40.800 -0.087 0.000 0.900 134 D HN 0.661 nan 8.370 nan 0.000 0.531 135 A N -0.075 122.742 122.820 -0.005 0.000 2.609 135 A HA 0.472 4.792 4.320 -0.000 0.000 0.286 135 A C -0.255 177.352 177.584 0.039 0.000 1.138 135 A CA -0.386 51.651 52.037 -0.000 0.000 0.960 135 A CB 0.811 19.801 19.000 -0.016 0.000 1.208 135 A HN 0.067 nan 8.150 nan 0.000 0.541 136 V N -0.011 119.973 119.914 0.115 0.000 2.623 136 V HA 0.742 4.861 4.120 -0.000 0.000 0.304 136 V C -0.266 175.960 176.094 0.220 0.000 1.054 136 V CA -0.207 62.197 62.300 0.173 0.000 0.882 136 V CB 1.632 33.624 31.823 0.282 0.000 1.002 136 V HN 0.337 nan 8.190 nan 0.000 0.424 137 S N 2.989 118.761 115.700 0.120 0.000 2.688 137 S HA 0.891 5.361 4.470 -0.000 0.000 0.275 137 S C -0.856 173.781 174.600 0.062 0.000 1.175 137 S CA -0.300 57.969 58.200 0.115 0.000 0.818 137 S CB 2.386 65.703 63.200 0.194 0.000 1.157 137 S HN 0.729 nan 8.310 nan 0.000 0.482 138 S N 0.218 115.956 115.700 0.062 0.000 2.732 138 S HA 0.488 4.958 4.470 -0.000 0.000 0.293 138 S C 0.653 175.275 174.600 0.037 0.000 1.159 138 S CA -0.849 57.396 58.200 0.074 0.000 0.847 138 S CB 1.553 64.795 63.200 0.070 0.000 1.169 138 S HN 0.746 nan 8.310 nan 0.000 0.501 139 R N 0.763 121.295 120.500 0.053 0.000 2.092 139 R HA 0.064 4.403 4.340 -0.000 0.000 0.231 139 R C 0.733 176.971 176.300 -0.104 0.000 1.119 139 R CA 1.170 57.269 56.100 -0.002 0.000 0.970 139 R CB -0.153 30.173 30.300 0.043 0.000 0.864 139 R HN 0.473 nan 8.270 nan 0.000 0.440 140 S N -1.063 114.564 115.700 -0.121 0.000 2.509 140 S HA 0.154 4.624 4.470 -0.000 0.000 0.297 140 S C 0.233 174.760 174.600 -0.123 0.000 1.118 140 S CA -0.694 57.416 58.200 -0.150 0.000 1.074 140 S CB 1.195 64.316 63.200 -0.132 0.000 1.038 140 S HN 0.396 nan 8.310 nan 0.000 0.498 141 H N 2.227 121.295 119.070 -0.003 0.000 2.353 141 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 141 H C 1.944 177.299 175.328 0.045 0.000 1.090 141 H CA 2.216 58.288 56.048 0.040 0.000 1.327 141 H CB 0.063 29.855 29.762 0.049 0.000 1.383 141 H HN 0.586 nan 8.280 nan 0.000 0.508 142 T N 0.320 114.969 114.554 0.158 0.000 2.746 142 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 142 T C 1.383 176.188 174.700 0.175 0.000 1.039 142 T CA 1.448 63.662 62.100 0.189 0.000 1.142 142 T CB -0.237 68.700 68.868 0.116 0.000 0.866 142 T HN 0.364 nan 8.240 nan 0.000 0.444 143 D N 0.766 121.127 120.400 -0.065 0.000 2.104 143 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 143 D C 2.255 178.444 176.300 -0.185 0.000 0.994 143 D CA 0.960 54.783 54.000 -0.294 0.000 0.830 143 D CB -0.279 39.972 40.800 -0.915 0.000 0.959 143 D HN 0.289 nan 8.370 nan 0.000 0.452 144 R N -0.114 120.289 120.500 -0.161 0.000 2.073 144 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 144 R C 2.413 178.458 176.300 -0.425 0.000 1.134 144 R CA 1.228 57.144 56.100 -0.308 0.000 0.952 144 R CB -0.355 29.844 30.300 -0.168 0.000 0.850 144 R HN 0.332 nan 8.270 nan 0.000 0.433 145 H N -0.516 118.442 119.070 -0.187 0.000 2.319 145 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 145 H C 1.572 176.753 175.328 -0.245 0.000 1.097 145 H CA 2.299 58.251 56.048 -0.159 0.000 1.285 145 H CB -0.148 29.539 29.762 -0.125 0.000 1.368 145 H HN 0.230 nan 8.280 nan 0.000 0.495 146 F N 0.190 120.134 119.950 -0.009 0.000 2.615 146 F HA 0.121 4.648 4.527 -0.000 0.000 0.297 146 F C 2.730 178.494 175.800 -0.060 0.000 1.124 146 F CA 0.565 58.554 58.000 -0.017 0.000 1.451 146 F CB -0.214 38.816 39.000 0.049 0.000 1.103 146 F HN 0.217 nan 8.300 nan 0.000 0.569 147 A N 0.327 123.139 122.820 -0.013 0.000 1.883 147 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 147 A C 1.943 179.504 177.584 -0.039 0.000 1.186 147 A CA 1.608 53.598 52.037 -0.079 0.000 0.624 147 A CB -1.168 17.709 19.000 -0.204 0.000 0.822 147 A HN 0.271 nan 8.150 nan 0.000 0.444 148 F N 0.520 120.439 119.950 -0.053 0.000 2.161 148 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 148 F C 2.251 177.986 175.800 -0.109 0.000 1.089 148 F CA 1.356 59.297 58.000 -0.099 0.000 1.282 148 F CB -0.662 38.252 39.000 -0.143 0.000 1.010 148 F HN 0.213 nan 8.300 nan 0.000 0.485 149 K N -0.015 120.404 120.400 0.031 0.000 2.057 149 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 149 K C 2.026 178.673 176.600 0.079 0.000 1.050 149 K CA 1.464 57.751 56.287 0.000 0.000 0.935 149 K CB -0.426 32.029 32.500 -0.075 0.000 0.715 149 K HN 0.344 nan 8.250 nan 0.000 0.439 150 Q N 0.387 120.257 119.800 0.116 0.000 2.084 150 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 150 Q C 2.156 178.240 176.000 0.140 0.000 0.978 150 Q CA 1.444 57.339 55.803 0.153 0.000 0.844 150 Q CB -0.070 28.765 28.738 0.163 0.000 0.898 150 Q HN 0.326 nan 8.270 nan 0.000 0.426 151 M N 0.062 119.701 119.600 0.065 0.000 2.175 151 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 151 M C 2.159 178.494 176.300 0.059 0.000 1.063 151 M CA 1.335 56.657 55.300 0.037 0.000 1.119 151 M CB -0.180 32.433 32.600 0.021 0.000 1.377 151 M HN 0.220 nan 8.290 nan 0.000 0.415 152 E N 0.585 120.816 120.200 0.052 0.000 2.077 152 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 152 E C 1.905 178.527 176.600 0.037 0.000 0.989 152 E CA 1.356 57.770 56.400 0.023 0.000 0.800 152 E CB 0.033 29.736 29.700 0.005 0.000 0.746 152 E HN 0.537 nan 8.360 nan 0.000 0.452 153 Q N -0.027 119.812 119.800 0.064 0.000 2.112 153 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 153 Q C 2.174 178.217 176.000 0.072 0.000 0.987 153 Q CA 1.652 57.496 55.803 0.069 0.000 0.858 153 Q CB -0.217 28.578 28.738 0.094 0.000 0.905 153 Q HN 0.377 nan 8.270 nan 0.000 0.420 154 A N -0.331 122.561 122.820 0.119 0.000 2.119 154 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 154 A C 1.584 179.207 177.584 0.065 0.000 1.153 154 A CA 1.187 53.299 52.037 0.125 0.000 0.692 154 A CB -0.166 19.011 19.000 0.295 0.000 0.799 154 A HN 0.522 nan 8.150 nan 0.000 0.458 155 G N -2.768 106.054 108.800 0.036 0.000 2.175 155 G HA2 0.228 4.187 3.960 -0.000 0.000 0.182 155 G HA3 0.228 4.187 3.960 -0.000 0.000 0.182 155 G C 0.300 175.174 174.900 -0.044 0.000 1.003 155 G CA 0.077 45.174 45.100 -0.005 0.000 0.666 155 G HN 1.404 nan 8.290 nan 0.000 0.506 156 A N 0.215 123.013 122.820 -0.037 0.000 2.407 156 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 156 A C 0.553 178.070 177.584 -0.112 0.000 1.082 156 A CA 0.013 51.995 52.037 -0.092 0.000 0.785 156 A CB 0.288 19.255 19.000 -0.056 0.000 1.020 156 A HN 0.733 nan 8.150 nan 0.000 0.489 157 I N 2.050 122.507 120.570 -0.188 0.000 2.342 157 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 157 I C -0.410 175.645 176.117 -0.103 0.000 1.010 157 I CA -0.056 61.158 61.300 -0.144 0.000 1.308 157 I CB 0.973 38.873 38.000 -0.168 0.000 1.400 157 I HN 0.454 nan 8.210 nan 0.000 0.488 158 L N 6.641 127.803 121.223 -0.103 0.000 2.312 158 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 158 L C 0.391 177.177 176.870 -0.141 0.000 1.091 158 L CA 0.158 54.904 54.840 -0.157 0.000 0.846 158 L CB 0.491 42.431 42.059 -0.199 0.000 1.219 158 L HN 0.636 nan 8.230 nan 0.000 0.439 159 T N 1.240 115.722 114.554 -0.121 0.000 2.905 159 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 159 T C -0.074 174.559 174.700 -0.111 0.000 1.031 159 T CA -0.303 61.749 62.100 -0.080 0.000 1.002 159 T CB 1.789 70.654 68.868 -0.004 0.000 1.200 159 T HN 0.629 nan 8.240 nan 0.000 0.560 160 T N -1.079 113.425 114.554 -0.083 0.000 2.930 160 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 160 T C 1.557 176.221 174.700 -0.060 0.000 1.052 160 T CA 0.012 62.061 62.100 -0.085 0.000 1.017 160 T CB 1.269 70.086 68.868 -0.085 0.000 1.137 160 T HN 0.623 nan 8.240 nan 0.000 0.511 161 S N 0.331 115.997 115.700 -0.058 0.000 2.359 161 S HA -0.227 4.242 4.470 -0.000 0.000 0.224 161 S C 1.711 176.285 174.600 -0.044 0.000 1.035 161 S CA 1.488 59.660 58.200 -0.047 0.000 1.018 161 S CB -0.864 62.308 63.200 -0.046 0.000 0.876 161 S HN 0.850 nan 8.310 nan 0.000 0.448 162 E N 1.474 121.649 120.200 -0.043 0.000 2.106 162 E HA -0.017 4.332 4.350 -0.000 0.000 0.192 162 E C 2.213 178.796 176.600 -0.028 0.000 0.984 162 E CA 0.780 57.159 56.400 -0.035 0.000 0.806 162 E CB -0.394 29.287 29.700 -0.031 0.000 0.750 162 E HN 0.673 nan 8.360 nan 0.000 0.458 163 A N 0.217 123.018 122.820 -0.032 0.000 1.933 163 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 163 A C 2.326 179.891 177.584 -0.031 0.000 1.175 163 A CA 1.898 53.919 52.037 -0.028 0.000 0.628 163 A CB -0.774 18.207 19.000 -0.030 0.000 0.814 163 A HN 0.269 nan 8.150 nan 0.000 0.444 164 T N 0.518 115.049 114.554 -0.038 0.000 2.737 164 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 164 T C 1.800 176.467 174.700 -0.055 0.000 1.038 164 T CA 1.406 63.476 62.100 -0.050 0.000 1.144 164 T CB -0.277 68.564 68.868 -0.045 0.000 0.866 164 T HN 0.293 nan 8.240 nan 0.000 0.434 165 I N 1.216 121.757 120.570 -0.048 0.000 2.226 165 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 165 I C 2.244 178.335 176.117 -0.044 0.000 1.100 165 I CA 1.359 62.628 61.300 -0.052 0.000 1.374 165 I CB -1.314 36.655 38.000 -0.052 0.000 1.057 165 I HN 0.261 nan 8.210 nan 0.000 0.413 166 L N -0.010 121.202 121.223 -0.019 0.000 2.341 166 L HA 0.046 4.385 4.340 -0.000 0.000 0.214 166 L C 2.495 179.360 176.870 -0.007 0.000 1.115 166 L CA 0.800 55.651 54.840 0.017 0.000 0.820 166 L CB -0.730 41.357 42.059 0.047 0.000 0.944 166 L HN 0.250 nan 8.230 nan 0.000 0.452 167 G N -0.025 108.757 108.800 -0.030 0.000 2.421 167 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.217 167 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.217 167 G C 1.604 176.469 174.900 -0.059 0.000 1.143 167 G CA 0.196 45.272 45.100 -0.039 0.000 0.784 167 G HN 0.196 nan 8.290 nan 0.000 0.541 168 L N 0.689 121.865 121.223 -0.079 0.000 2.141 168 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 168 L C 2.887 179.666 176.870 -0.152 0.000 1.094 168 L CA 1.038 55.817 54.840 -0.103 0.000 0.763 168 L CB -0.139 41.855 42.059 -0.107 0.000 0.908 168 L HN 0.288 nan 8.230 nan 0.000 0.437 169 V N -4.541 115.262 119.914 -0.184 0.000 3.125 169 V HA 0.386 4.506 4.120 -0.000 0.000 0.249 169 V C 1.749 177.815 176.094 -0.047 0.000 1.113 169 V CA 0.616 62.732 62.300 -0.306 0.000 1.106 169 V CB -0.375 31.254 31.823 -0.322 0.000 0.768 169 V HN 0.444 nan 8.190 nan 0.000 0.468 170 G N 0.155 108.940 108.800 -0.024 0.000 2.205 170 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.269 170 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.269 170 G C 0.633 175.519 174.900 -0.022 0.000 0.977 170 G CA 0.535 45.630 45.100 -0.009 0.000 0.652 170 G HN 1.844 nan 8.290 nan 0.000 0.539 171 G N -2.041 106.733 108.800 -0.043 0.000 2.579 171 G HA2 0.641 4.601 3.960 -0.000 0.000 0.292 171 G HA3 0.641 4.601 3.960 -0.000 0.000 0.292 171 G C 0.522 175.207 174.900 -0.359 0.000 1.484 171 G CA 0.638 45.654 45.100 -0.141 0.000 0.813 171 G HN 1.358 nan 8.290 nan 0.000 0.515 172 S N -0.835 114.481 115.700 -0.640 0.000 2.561 172 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 172 S C 0.809 175.034 174.600 -0.624 0.000 0.977 172 S CA 1.311 58.687 58.200 -1.374 0.000 0.926 172 S CB 0.232 62.791 63.200 -1.069 0.000 0.769 172 S HN 0.371 nan 8.310 nan 0.000 0.533 173 D N 0.827 121.069 120.400 -0.264 0.000 2.339 173 D HA 0.072 4.711 4.640 -0.000 0.000 0.217 173 D C 0.387 176.693 176.300 0.010 0.000 1.050 173 D CA 0.132 54.078 54.000 -0.089 0.000 0.856 173 D CB -0.346 40.409 40.800 -0.074 0.000 0.922 173 D HN 0.520 nan 8.370 nan 0.000 0.518 174 H N 1.886 120.940 119.070 -0.026 0.000 3.001 174 H HA -0.015 4.541 4.556 -0.000 0.000 0.334 174 H C -1.349 174.033 175.328 0.091 0.000 1.034 174 H CA -0.746 55.331 56.048 0.049 0.000 1.420 174 H CB 1.511 31.329 29.762 0.092 0.000 1.405 174 H HN -0.064 nan 8.280 nan 0.000 0.593 175 P HA -0.129 nan 4.420 nan 0.000 0.223 175 P C 0.410 177.790 177.300 0.133 0.000 1.144 175 P CA 1.252 64.337 63.100 -0.026 0.000 0.783 175 P CB 0.432 32.050 31.700 -0.136 0.000 0.771 176 K N -1.978 118.646 120.400 0.373 0.000 2.438 176 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 176 K C 1.174 177.910 176.600 0.227 0.000 1.033 176 K CA -0.524 55.931 56.287 0.280 0.000 1.089 176 K CB -0.414 32.240 32.500 0.257 0.000 0.857 176 K HN 0.102 nan 8.250 nan 0.000 0.522 177 F N 2.807 122.848 119.950 0.152 0.000 2.075 177 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 177 F C 1.695 177.510 175.800 0.025 0.000 1.113 177 F CA 1.694 59.729 58.000 0.058 0.000 1.218 177 F CB 0.229 39.272 39.000 0.072 0.000 0.984 177 F HN -0.148 nan 8.300 nan 0.000 0.472 178 K N 0.040 120.373 120.400 -0.112 0.000 2.283 178 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 178 K C 2.027 178.512 176.600 -0.192 0.000 1.048 178 K CA 1.314 57.462 56.287 -0.232 0.000 0.948 178 K CB -0.230 32.268 32.500 -0.003 0.000 0.742 178 K HN 0.479 nan 8.250 nan 0.000 0.458 179 E N 0.753 120.887 120.200 -0.110 0.000 2.051 179 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 179 E C 1.924 178.452 176.600 -0.120 0.000 0.979 179 E CA 1.028 57.379 56.400 -0.081 0.000 0.803 179 E CB 0.270 29.956 29.700 -0.024 0.000 0.761 179 E HN 0.169 nan 8.360 nan 0.000 0.451 180 V N -0.909 118.915 119.914 -0.150 0.000 2.871 180 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 180 V C 2.166 178.123 176.094 -0.228 0.000 1.082 180 V CA 1.639 63.845 62.300 -0.156 0.000 1.105 180 V CB -0.412 31.336 31.823 -0.124 0.000 0.713 180 V HN 0.231 nan 8.190 nan 0.000 0.473 181 Q N 0.621 120.187 119.800 -0.389 0.000 2.124 181 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 181 Q C 2.310 178.173 176.000 -0.227 0.000 0.977 181 Q CA 1.864 57.411 55.803 -0.427 0.000 0.850 181 Q CB -0.121 28.194 28.738 -0.705 0.000 0.901 181 Q HN 0.687 nan 8.270 nan 0.000 0.429 182 K N 0.049 120.341 120.400 -0.179 0.000 2.147 182 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 182 K C 1.986 178.533 176.600 -0.088 0.000 1.049 182 K CA 1.004 57.224 56.287 -0.111 0.000 0.936 182 K CB -0.042 32.406 32.500 -0.087 0.000 0.722 182 K HN 0.311 nan 8.250 nan 0.000 0.446 183 L N 0.426 121.592 121.223 -0.094 0.000 2.217 183 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 183 L C 1.744 178.574 176.870 -0.067 0.000 1.107 183 L CA 0.691 55.488 54.840 -0.072 0.000 0.783 183 L CB -0.340 41.677 42.059 -0.070 0.000 0.919 183 L HN 0.212 nan 8.230 nan 0.000 0.442 184 I N -4.704 115.818 120.570 -0.080 0.000 3.936 184 I HA 0.118 4.288 4.170 -0.000 0.000 0.330 184 I C 1.576 177.659 176.117 -0.057 0.000 1.509 184 I CA 0.020 61.281 61.300 -0.065 0.000 1.126 184 I CB 0.086 38.048 38.000 -0.063 0.000 1.115 184 I HN -0.118 nan 8.210 nan 0.000 0.424 185 L N 1.698 122.885 121.223 -0.061 0.000 2.043 185 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 185 L C 1.322 178.172 176.870 -0.032 0.000 1.075 185 L CA 2.242 57.053 54.840 -0.048 0.000 0.752 185 L CB -0.648 41.382 42.059 -0.047 0.000 0.891 185 L HN 0.691 nan 8.230 nan 0.000 0.432 186 T N -3.119 111.417 114.554 -0.030 0.000 2.895 186 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 186 T C 0.312 174.996 174.700 -0.025 0.000 1.014 186 T CA -0.647 61.440 62.100 -0.023 0.000 1.037 186 T CB 1.161 70.018 68.868 -0.019 0.000 1.006 186 T HN 0.140 nan 8.240 nan 0.000 0.468 187 S N 1.542 117.228 115.700 -0.022 0.000 2.568 187 S HA 0.453 4.923 4.470 -0.000 0.000 0.282 187 S C 0.857 175.440 174.600 -0.028 0.000 1.338 187 S CA -0.515 57.669 58.200 -0.026 0.000 1.045 187 S CB -0.009 63.177 63.200 -0.023 0.000 0.873 187 S HN 1.118 nan 8.310 nan 0.000 0.516 188 A N 4.515 127.314 122.820 -0.035 0.000 2.511 188 A HA 0.370 4.689 4.320 -0.000 0.000 0.242 188 A C -1.897 175.664 177.584 -0.038 0.000 1.069 188 A CA -1.131 50.883 52.037 -0.038 0.000 0.763 188 A CB -0.605 18.367 19.000 -0.047 0.000 1.001 188 A HN 0.576 nan 8.150 nan 0.000 0.498 189 P HA 0.072 nan 4.420 nan 0.000 0.265 189 P C -0.795 176.472 177.300 -0.055 0.000 1.193 189 P CA -0.068 63.017 63.100 -0.024 0.000 0.765 189 P CB 0.402 32.101 31.700 -0.003 0.000 0.823 190 D N 1.700 122.067 120.400 -0.056 0.000 2.414 190 D HA 0.131 4.771 4.640 -0.000 0.000 0.242 190 D C 0.972 177.131 176.300 -0.235 0.000 1.129 190 D CA 0.492 54.428 54.000 -0.107 0.000 0.885 190 D CB 0.196 40.959 40.800 -0.062 0.000 1.198 190 D HN 0.360 nan 8.370 nan 0.000 0.437 191 T N -2.031 112.280 114.554 -0.405 0.000 3.380 191 T HA 0.431 4.781 4.350 -0.000 0.000 0.289 191 T C 1.105 175.283 174.700 -0.871 0.000 1.012 191 T CA -0.235 61.246 62.100 -1.032 0.000 0.944 191 T CB -0.021 68.433 68.868 -0.690 0.000 1.172 191 T HN 0.553 nan 8.240 nan 0.000 0.502 192 G N 1.511 110.086 108.800 -0.374 0.000 2.225 192 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 192 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 192 G C 0.641 175.513 174.900 -0.047 0.000 1.024 192 G CA 0.604 45.646 45.100 -0.096 0.000 0.784 192 G HN 0.621 nan 8.290 nan 0.000 0.507 193 L N -0.956 120.227 121.223 -0.066 0.000 2.418 193 L HA 0.151 4.490 4.340 -0.000 0.000 0.218 193 L C 1.107 177.976 176.870 -0.002 0.000 1.125 193 L CA 0.374 55.211 54.840 -0.005 0.000 0.835 193 L CB 0.148 42.186 42.059 -0.035 0.000 0.953 193 L HN 0.189 nan 8.230 nan 0.000 0.454 194 V N 0.603 120.505 119.914 -0.021 0.000 2.407 194 V HA 0.266 4.385 4.120 -0.000 0.000 0.278 194 V C -1.906 174.184 176.094 -0.008 0.000 1.037 194 V CA -1.666 60.624 62.300 -0.017 0.000 0.900 194 V CB 0.666 32.473 31.823 -0.026 0.000 0.983 194 V HN 0.066 nan 8.190 nan 0.000 0.459 195 P HA 0.155 nan 4.420 nan 0.000 0.264 195 P C -0.347 176.949 177.300 -0.007 0.000 1.193 195 P CA -0.370 62.728 63.100 -0.003 0.000 0.763 195 P CB 0.374 32.076 31.700 0.002 0.000 0.810 196 L N 2.778 123.997 121.223 -0.008 0.000 2.525 196 L HA 0.032 4.372 4.340 -0.000 0.000 0.278 196 L C 1.146 178.013 176.870 -0.005 0.000 1.218 196 L CA 1.066 55.902 54.840 -0.006 0.000 0.878 196 L CB 0.515 42.570 42.059 -0.006 0.000 1.127 196 L HN 0.555 nan 8.230 nan 0.000 0.492 197 S N 2.543 118.240 115.700 -0.004 0.000 2.539 197 S HA 0.265 4.734 4.470 -0.000 0.000 0.226 197 S C -0.021 174.578 174.600 -0.002 0.000 1.054 197 S CA -0.005 58.193 58.200 -0.003 0.000 0.910 197 S CB 0.056 63.254 63.200 -0.004 0.000 0.818 197 S HN 0.692 nan 8.310 nan 0.000 0.490 198 K N 0.414 120.813 120.400 -0.002 0.000 2.542 198 K HA 0.614 4.934 4.320 -0.000 0.000 0.259 198 K C -1.437 175.163 176.600 -0.000 0.000 0.932 198 K CA -0.872 55.414 56.287 -0.001 0.000 0.820 198 K CB 1.317 33.816 32.500 -0.001 0.000 1.345 198 K HN 0.084 nan 8.250 nan 0.000 0.432 199 L N 0.000 121.223 121.223 0.000 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.841 54.840 0.001 0.000 0.813 199 L CB 0.000 42.060 42.059 0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502