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 2nnu_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMETLCQRLN VCQDKILTHY ENDSTDLRDH IDYWKHMRLE CAIYYKAREM DATA SEQUENCE GFKHINHQVV PTLAVSKNKA LQAIELQLTL ETIYNSQYSN EKWTLQDVSL DATA SEQUENCE EVYLTAPTGC IKKHGYTVEV QFDGDICNTM HYTNWTHIYI CEEASVTVVE DATA SEQUENCE GQVDYYGLYY VHEGIRTYFV QFKDDAEKYS KNKVWEVHAG GQVILCPTSV DATA SEQUENCE F 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.525 174.600 -0.125 0.000 1.055 0 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 0 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 1 M N 1.199 120.672 119.600 -0.211 0.000 2.106 1 M HA -0.168 4.316 4.480 0.007 0.000 0.259 1 M C 1.707 177.835 176.300 -0.287 0.000 1.068 1 M CA 2.287 57.321 55.300 -0.444 0.000 1.100 1 M CB -0.729 31.443 32.600 -0.713 0.000 1.351 1 M HN 0.903 nan 8.290 nan 0.000 0.404 2 E N -0.680 119.413 120.200 -0.178 0.000 2.085 2 E HA -0.177 4.177 4.350 0.007 0.000 0.194 2 E C 1.852 178.386 176.600 -0.110 0.000 0.994 2 E CA 1.934 58.260 56.400 -0.124 0.000 0.801 2 E CB -0.238 29.416 29.700 -0.076 0.000 0.743 2 E HN 0.590 nan 8.360 nan 0.000 0.453 3 T N 1.691 116.185 114.554 -0.101 0.000 2.777 3 T HA -0.073 4.282 4.350 0.007 0.000 0.266 3 T C 2.011 176.648 174.700 -0.104 0.000 1.040 3 T CA 0.622 62.672 62.100 -0.084 0.000 1.141 3 T CB -0.134 68.695 68.868 -0.066 0.000 0.868 3 T HN 0.082 nan 8.240 nan 0.000 0.444 4 L N 0.481 121.622 121.223 -0.137 0.000 2.046 4 L HA -0.142 4.203 4.340 0.007 0.000 0.208 4 L C 2.870 179.638 176.870 -0.171 0.000 1.077 4 L CA 0.984 55.729 54.840 -0.159 0.000 0.747 4 L CB -0.735 41.205 42.059 -0.199 0.000 0.896 4 L HN 0.401 nan 8.230 nan 0.000 0.432 5 C N -0.492 118.703 119.300 -0.176 0.000 2.432 5 C HA -0.182 4.283 4.460 0.007 0.000 0.277 5 C C 2.848 177.774 174.990 -0.107 0.000 1.249 5 C CA 0.706 59.635 59.018 -0.148 0.000 1.725 5 C CB -0.819 26.841 27.740 -0.134 0.000 2.028 5 C HN 0.535 nan 8.230 nan 0.000 0.477 6 Q N -0.023 119.723 119.800 -0.090 0.000 2.084 6 Q HA -0.129 4.216 4.340 0.007 0.000 0.202 6 Q C 2.507 178.468 176.000 -0.064 0.000 0.978 6 Q CA 1.300 57.064 55.803 -0.066 0.000 0.844 6 Q CB -0.157 28.548 28.738 -0.055 0.000 0.898 6 Q HN 0.639 nan 8.270 nan 0.000 0.426 7 R N 0.049 120.504 120.500 -0.075 0.000 2.073 7 R HA -0.103 4.241 4.340 0.007 0.000 0.229 7 R C 2.288 178.543 176.300 -0.075 0.000 1.120 7 R CA 0.790 56.851 56.100 -0.066 0.000 0.967 7 R CB -0.393 29.864 30.300 -0.072 0.000 0.862 7 R HN 0.176 nan 8.270 nan 0.000 0.436 8 L N 1.931 123.086 121.223 -0.114 0.000 2.042 8 L HA -0.189 4.156 4.340 0.007 0.000 0.210 8 L C 1.553 178.374 176.870 -0.082 0.000 1.076 8 L CA 1.786 56.544 54.840 -0.136 0.000 0.749 8 L CB -0.617 41.307 42.059 -0.226 0.000 0.893 8 L HN 0.093 nan 8.230 nan 0.000 0.432 9 N N -0.547 118.113 118.700 -0.066 0.000 2.043 9 N HA -0.179 4.565 4.740 0.007 0.000 0.193 9 N C 1.887 177.375 175.510 -0.037 0.000 1.037 9 N CA 1.884 54.909 53.050 -0.042 0.000 0.851 9 N CB -0.724 37.741 38.487 -0.036 0.000 1.027 9 N HN 0.290 nan 8.380 nan 0.000 0.422 10 V N 0.538 120.431 119.914 -0.035 0.000 2.358 10 V HA -0.216 3.909 4.120 0.007 0.000 0.246 10 V C 2.651 178.727 176.094 -0.030 0.000 1.047 10 V CA 1.174 63.455 62.300 -0.032 0.000 1.035 10 V CB -0.631 31.180 31.823 -0.019 0.000 0.658 10 V HN 0.425 nan 8.190 nan 0.000 0.452 11 C N -0.115 119.184 119.300 -0.001 0.000 2.413 11 C HA -0.226 4.239 4.460 0.007 0.000 0.277 11 C C 2.923 177.894 174.990 -0.032 0.000 1.228 11 C CA 1.720 60.764 59.018 0.043 0.000 1.731 11 C CB -0.962 26.799 27.740 0.035 0.000 2.042 11 C HN 0.621 nan 8.230 nan 0.000 0.468 12 Q N -0.160 119.620 119.800 -0.033 0.000 2.124 12 Q HA -0.186 4.159 4.340 0.007 0.000 0.202 12 Q C 1.757 177.727 176.000 -0.051 0.000 0.977 12 Q CA 1.833 57.620 55.803 -0.027 0.000 0.850 12 Q CB -0.258 28.485 28.738 0.008 0.000 0.901 12 Q HN 0.654 nan 8.270 nan 0.000 0.429 13 D N 0.482 120.845 120.400 -0.061 0.000 2.123 13 D HA -0.141 4.503 4.640 0.007 0.000 0.196 13 D C 1.743 177.954 176.300 -0.148 0.000 0.992 13 D CA 0.984 54.936 54.000 -0.079 0.000 0.833 13 D CB -0.008 40.750 40.800 -0.070 0.000 0.954 13 D HN -0.014 nan 8.370 nan 0.000 0.455 14 K N 0.427 120.698 120.400 -0.216 0.000 2.057 14 K HA -0.036 4.288 4.320 0.007 0.000 0.206 14 K C 2.283 178.671 176.600 -0.353 0.000 1.050 14 K CA 0.393 56.455 56.287 -0.376 0.000 0.935 14 K CB -0.380 31.741 32.500 -0.631 0.000 0.715 14 K HN 0.238 nan 8.250 nan 0.000 0.439 15 I N 0.913 121.335 120.570 -0.246 0.000 2.179 15 I HA -0.309 3.865 4.170 0.007 0.000 0.242 15 I C 2.369 178.303 176.117 -0.305 0.000 1.088 15 I CA 0.647 61.804 61.300 -0.238 0.000 1.357 15 I CB -0.253 37.585 38.000 -0.271 0.000 1.051 15 I HN 0.075 nan 8.210 nan 0.000 0.409 16 L N 0.393 121.534 121.223 -0.138 0.000 2.042 16 L HA -0.207 4.137 4.340 0.007 0.000 0.210 16 L C 2.472 179.337 176.870 -0.009 0.000 1.076 16 L CA 2.123 56.976 54.840 0.021 0.000 0.749 16 L CB -0.937 41.157 42.059 0.058 0.000 0.893 16 L HN 0.168 nan 8.230 nan 0.000 0.432 17 T N -1.121 113.362 114.554 -0.119 0.000 2.720 17 T HA -0.214 4.141 4.350 0.007 0.000 0.268 17 T C 1.780 176.390 174.700 -0.150 0.000 1.037 17 T CA 1.693 63.698 62.100 -0.157 0.000 1.144 17 T CB -0.491 68.222 68.868 -0.258 0.000 0.864 17 T HN 0.475 nan 8.240 nan 0.000 0.444 18 H N -0.136 118.866 119.070 -0.113 0.000 2.352 18 H HA -0.063 4.497 4.556 0.006 0.000 0.299 18 H C 2.250 177.552 175.328 -0.043 0.000 1.097 18 H CA 1.423 57.411 56.048 -0.099 0.000 1.311 18 H CB -0.605 29.088 29.762 -0.115 0.000 1.377 18 H HN 0.397 nan 8.280 nan 0.000 0.504 19 Y N 1.413 121.769 120.300 0.093 0.000 2.165 19 Y HA -0.163 4.391 4.550 0.006 0.000 0.286 19 Y C 2.596 178.502 175.900 0.010 0.000 1.155 19 Y CA 0.943 59.052 58.100 0.014 0.000 1.164 19 Y CB -0.541 37.932 38.460 0.022 0.000 0.978 19 Y HN 0.304 nan 8.280 nan 0.000 0.513 20 E N -0.498 119.807 120.200 0.175 0.000 2.106 20 E HA -0.162 4.192 4.350 0.007 0.000 0.192 20 E C 1.805 178.445 176.600 0.066 0.000 0.984 20 E CA 0.912 57.367 56.400 0.092 0.000 0.806 20 E CB -0.109 29.624 29.700 0.054 0.000 0.750 20 E HN 0.433 nan 8.360 nan 0.000 0.458 21 N N 1.017 119.755 118.700 0.063 0.000 2.270 21 N HA -0.128 4.616 4.740 0.007 0.000 0.181 21 N C 0.003 175.559 175.510 0.077 0.000 1.016 21 N CA 0.827 53.910 53.050 0.056 0.000 0.870 21 N CB -0.170 38.346 38.487 0.049 0.000 0.979 21 N HN 0.033 nan 8.380 nan 0.000 0.431 22 D N 0.285 120.747 120.400 0.104 0.000 2.735 22 D HA -0.169 4.475 4.640 0.007 0.000 0.235 22 D C -0.433 175.943 176.300 0.126 0.000 1.175 22 D CA 0.354 54.419 54.000 0.108 0.000 0.683 22 D CB -1.040 39.804 40.800 0.074 0.000 1.008 22 D HN 0.110 nan 8.370 nan 0.000 0.416 23 S N -0.631 115.165 115.700 0.161 0.000 2.584 23 S HA 0.371 4.846 4.470 0.007 0.000 0.270 23 S C 1.545 176.252 174.600 0.180 0.000 1.346 23 S CA 0.452 58.719 58.200 0.111 0.000 1.018 23 S CB 0.946 64.146 63.200 0.001 0.000 0.899 23 S HN 0.411 nan 8.310 nan 0.000 0.542 24 T N -0.089 114.539 114.554 0.124 0.000 3.134 24 T HA 0.242 4.597 4.350 0.007 0.000 0.260 24 T C -0.126 174.674 174.700 0.167 0.000 1.027 24 T CA -0.463 61.749 62.100 0.187 0.000 0.913 24 T CB -0.052 68.892 68.868 0.127 0.000 1.046 24 T HN 0.474 nan 8.240 nan 0.000 0.553 25 D N 1.341 121.751 120.400 0.016 0.000 2.274 25 D HA 0.206 4.850 4.640 0.007 0.000 0.239 25 D C 1.033 177.240 176.300 -0.155 0.000 1.104 25 D CA -0.754 53.247 54.000 0.002 0.000 0.840 25 D CB 1.634 42.421 40.800 -0.023 0.000 1.100 25 D HN 0.026 nan 8.370 nan 0.000 0.477 26 L N 5.201 126.463 121.223 0.065 0.000 2.129 26 L HA -0.136 4.208 4.340 0.007 0.000 0.212 26 L C 2.181 178.966 176.870 -0.141 0.000 1.087 26 L CA 1.729 56.559 54.840 -0.017 0.000 0.757 26 L CB -0.458 41.578 42.059 -0.038 0.000 0.896 26 L HN 0.400 nan 8.230 nan 0.000 0.434 27 R N -0.142 120.288 120.500 -0.117 0.000 2.127 27 R HA -0.161 4.183 4.340 0.007 0.000 0.238 27 R C 1.825 177.992 176.300 -0.222 0.000 1.134 27 R CA 1.754 57.696 56.100 -0.263 0.000 0.975 27 R CB -0.486 29.701 30.300 -0.189 0.000 0.865 27 R HN 0.457 nan 8.270 nan 0.000 0.447 28 D N -0.873 119.369 120.400 -0.262 0.000 2.224 28 D HA -0.119 4.525 4.640 0.007 0.000 0.205 28 D C 1.411 177.492 176.300 -0.364 0.000 0.965 28 D CA 0.968 54.813 54.000 -0.258 0.000 0.852 28 D CB -0.117 40.548 40.800 -0.225 0.000 0.947 28 D HN 0.435 nan 8.370 nan 0.000 0.494 29 H N 0.282 119.263 119.070 -0.150 0.000 2.436 29 H HA 0.113 4.672 4.556 0.006 0.000 0.294 29 H C 2.403 177.733 175.328 0.004 0.000 1.048 29 H CA 0.184 56.161 56.048 -0.118 0.000 1.353 29 H CB -0.035 29.704 29.762 -0.039 0.000 1.414 29 H HN 0.203 nan 8.280 nan 0.000 0.536 30 I N 0.638 121.232 120.570 0.039 0.000 2.226 30 I HA -0.255 3.919 4.170 0.007 0.000 0.245 30 I C 2.264 178.397 176.117 0.027 0.000 1.100 30 I CA 1.725 63.036 61.300 0.019 0.000 1.374 30 I CB -0.174 37.751 38.000 -0.126 0.000 1.057 30 I HN 0.126 nan 8.210 nan 0.000 0.413 31 D N -0.004 120.379 120.400 -0.029 0.000 2.144 31 D HA -0.272 4.372 4.640 0.007 0.000 0.199 31 D C 2.132 178.490 176.300 0.097 0.000 0.984 31 D CA 1.093 55.135 54.000 0.070 0.000 0.834 31 D CB -0.097 40.781 40.800 0.129 0.000 0.955 31 D HN 0.357 nan 8.370 nan 0.000 0.465 32 Y N -0.506 119.560 120.300 -0.389 0.000 2.097 32 Y HA -0.203 4.352 4.550 0.009 0.000 0.282 32 Y C 1.682 177.415 175.900 -0.279 0.000 1.152 32 Y CA 1.792 59.612 58.100 -0.466 0.000 1.136 32 Y CB -0.648 37.392 38.460 -0.699 0.000 0.975 32 Y HN 0.115 nan 8.280 nan 0.000 0.498 33 W N 0.882 122.147 121.300 -0.058 0.000 2.402 33 W HA -0.088 4.575 4.660 0.006 0.000 0.286 33 W C 2.622 179.047 176.519 -0.157 0.000 1.221 33 W CA 1.280 58.533 57.345 -0.153 0.000 1.257 33 W CB -0.152 29.273 29.460 -0.059 0.000 1.120 33 W HN -0.024 nan 8.180 nan 0.000 0.551 34 K N -0.312 120.135 120.400 0.079 0.000 2.097 34 K HA -0.205 4.119 4.320 0.007 0.000 0.206 34 K C 1.537 178.051 176.600 -0.144 0.000 1.049 34 K CA 1.743 58.004 56.287 -0.044 0.000 0.933 34 K CB -0.227 32.217 32.500 -0.094 0.000 0.717 34 K HN 0.212 nan 8.250 nan 0.000 0.442 35 H N -0.475 118.526 119.070 -0.116 0.000 2.395 35 H HA 0.008 4.568 4.556 0.007 0.000 0.299 35 H C 1.957 177.178 175.328 -0.179 0.000 1.070 35 H CA 1.574 57.539 56.048 -0.139 0.000 1.356 35 H CB 0.144 29.823 29.762 -0.138 0.000 1.401 35 H HN 0.120 nan 8.280 nan 0.000 0.524 36 M N 0.069 119.552 119.600 -0.194 0.000 2.117 36 M HA -0.167 4.318 4.480 0.007 0.000 0.262 36 M C 2.313 178.617 176.300 0.007 0.000 1.065 36 M CA 1.347 56.547 55.300 -0.166 0.000 1.114 36 M CB -0.699 31.720 32.600 -0.302 0.000 1.361 36 M HN 0.288 nan 8.290 nan 0.000 0.408 37 R N 0.580 121.100 120.500 0.032 0.000 2.083 37 R HA -0.197 4.147 4.340 0.007 0.000 0.237 37 R C 2.242 178.538 176.300 -0.006 0.000 1.137 37 R CA 1.524 57.639 56.100 0.025 0.000 0.951 37 R CB -0.460 29.842 30.300 0.003 0.000 0.851 37 R HN 0.275 nan 8.270 nan 0.000 0.434 38 L N 1.591 122.786 121.223 -0.047 0.000 2.046 38 L HA -0.135 4.210 4.340 0.007 0.000 0.208 38 L C 2.272 179.133 176.870 -0.015 0.000 1.077 38 L CA 2.097 56.905 54.840 -0.054 0.000 0.747 38 L CB -0.638 41.357 42.059 -0.107 0.000 0.896 38 L HN 0.327 nan 8.230 nan 0.000 0.432 39 E N -1.031 119.173 120.200 0.007 0.000 2.085 39 E HA -0.271 4.083 4.350 0.007 0.000 0.194 39 E C 2.179 178.875 176.600 0.160 0.000 0.994 39 E CA 1.927 58.354 56.400 0.045 0.000 0.801 39 E CB -0.207 29.545 29.700 0.086 0.000 0.743 39 E HN 0.694 nan 8.360 nan 0.000 0.453 40 C N 0.416 119.817 119.300 0.168 0.000 2.429 40 C HA -0.053 4.412 4.460 0.007 0.000 0.277 40 C C 2.879 177.985 174.990 0.193 0.000 1.262 40 C CA 0.854 59.999 59.018 0.212 0.000 1.733 40 C CB -1.127 26.693 27.740 0.134 0.000 2.010 40 C HN 0.617 nan 8.230 nan 0.000 0.483 41 A N 0.538 123.415 122.820 0.095 0.000 1.902 41 A HA -0.110 4.214 4.320 0.007 0.000 0.217 41 A C 2.015 179.661 177.584 0.103 0.000 1.181 41 A CA 1.558 53.636 52.037 0.068 0.000 0.623 41 A CB -0.595 18.403 19.000 -0.003 0.000 0.818 41 A HN 0.599 nan 8.150 nan 0.000 0.443 42 I N -2.011 118.584 120.570 0.041 0.000 2.163 42 I HA -0.318 3.857 4.170 0.007 0.000 0.243 42 I C 2.420 178.542 176.117 0.008 0.000 1.085 42 I CA 1.741 63.019 61.300 -0.036 0.000 1.347 42 I CB -0.500 37.404 38.000 -0.160 0.000 1.044 42 I HN 0.426 nan 8.210 nan 0.000 0.408 43 Y N -0.921 119.418 120.300 0.065 0.000 2.242 43 Y HA -0.311 4.243 4.550 0.007 0.000 0.291 43 Y C 2.535 178.493 175.900 0.097 0.000 1.137 43 Y CA 1.589 59.729 58.100 0.066 0.000 1.181 43 Y CB -0.369 38.131 38.460 0.066 0.000 0.989 43 Y HN 0.130 nan 8.280 nan 0.000 0.527 44 Y N 0.994 121.396 120.300 0.170 0.000 2.163 44 Y HA -0.253 4.301 4.550 0.007 0.000 0.288 44 Y C 2.442 178.389 175.900 0.079 0.000 1.136 44 Y CA 1.803 59.966 58.100 0.104 0.000 1.147 44 Y CB -0.238 38.265 38.460 0.072 0.000 0.987 44 Y HN -0.099 nan 8.280 nan 0.000 0.509 45 K N 0.648 121.232 120.400 0.307 0.000 2.063 45 K HA -0.133 4.191 4.320 0.007 0.000 0.208 45 K C 2.163 178.826 176.600 0.105 0.000 1.048 45 K CA 1.491 57.889 56.287 0.185 0.000 0.928 45 K CB -0.807 31.765 32.500 0.119 0.000 0.713 45 K HN 0.368 nan 8.250 nan 0.000 0.442 46 A N 0.485 123.356 122.820 0.085 0.000 1.908 46 A HA -0.188 4.137 4.320 0.007 0.000 0.218 46 A C 2.203 179.886 177.584 0.165 0.000 1.181 46 A CA 2.004 54.101 52.037 0.099 0.000 0.627 46 A CB -0.583 18.437 19.000 0.034 0.000 0.818 46 A HN 0.319 nan 8.150 nan 0.000 0.445 47 R N 0.070 120.614 120.500 0.072 0.000 2.075 47 R HA -0.075 4.270 4.340 0.007 0.000 0.232 47 R C 2.008 178.273 176.300 -0.059 0.000 1.126 47 R CA 1.883 57.979 56.100 -0.007 0.000 0.963 47 R CB -0.512 29.727 30.300 -0.102 0.000 0.858 47 R HN 0.674 nan 8.270 nan 0.000 0.435 48 E N -0.497 119.645 120.200 -0.097 0.000 2.160 48 E HA -0.182 4.172 4.350 0.007 0.000 0.195 48 E C 1.464 178.064 176.600 0.000 0.000 0.991 48 E CA 1.469 57.828 56.400 -0.068 0.000 0.810 48 E CB -0.036 29.661 29.700 -0.005 0.000 0.742 48 E HN 0.408 nan 8.360 nan 0.000 0.466 49 M N -1.006 118.638 119.600 0.072 0.000 2.561 49 M HA 0.096 4.581 4.480 0.007 0.000 0.238 49 M C 0.958 177.234 176.300 -0.040 0.000 1.131 49 M CA 0.570 55.934 55.300 0.106 0.000 1.046 49 M CB 0.916 33.684 32.600 0.279 0.000 1.532 49 M HN 0.221 nan 8.290 nan 0.000 0.497 50 G N 0.734 109.484 108.800 -0.084 0.000 2.131 50 G HA2 -0.237 3.727 3.960 0.007 0.000 0.223 50 G HA3 -0.237 3.727 3.960 0.007 0.000 0.223 50 G C -0.258 174.413 174.900 -0.381 0.000 0.990 50 G CA -0.553 44.399 45.100 -0.246 0.000 0.671 50 G HN 0.382 nan 8.290 nan 0.000 0.521 51 F N 0.356 120.263 119.950 -0.072 0.000 2.404 51 F HA 0.572 5.104 4.527 0.007 0.000 0.339 51 F C 1.461 177.220 175.800 -0.068 0.000 1.105 51 F CA -0.692 57.247 58.000 -0.102 0.000 1.087 51 F CB 1.452 40.367 39.000 -0.141 0.000 1.143 51 F HN -0.192 nan 8.300 nan 0.000 0.491 52 K N 1.317 121.770 120.400 0.089 0.000 2.354 52 K HA 0.077 4.401 4.320 0.007 0.000 0.194 52 K C -0.307 176.395 176.600 0.171 0.000 1.038 52 K CA 0.186 56.532 56.287 0.098 0.000 1.052 52 K CB 0.202 32.746 32.500 0.074 0.000 0.861 52 K HN 0.820 nan 8.250 nan 0.000 0.535 53 H N -1.691 117.458 119.070 0.131 0.000 2.980 53 H HA 0.590 5.150 4.556 0.007 0.000 0.367 53 H C -1.453 173.903 175.328 0.046 0.000 1.206 53 H CA -0.975 55.127 56.048 0.090 0.000 1.126 53 H CB 1.516 31.308 29.762 0.049 0.000 1.838 53 H HN -0.070 nan 8.280 nan 0.000 0.552 54 I N 2.336 123.013 120.570 0.178 0.000 2.468 54 I HA 0.289 4.463 4.170 0.007 0.000 0.285 54 I C -0.646 175.538 176.117 0.111 0.000 1.039 54 I CA -0.520 60.787 61.300 0.012 0.000 1.074 54 I CB 0.918 38.862 38.000 -0.093 0.000 1.228 54 I HN 0.890 nan 8.210 nan 0.000 0.436 55 N N 7.458 126.190 118.700 0.054 0.000 2.710 55 N HA -0.264 4.481 4.740 0.007 0.000 0.249 55 N C 0.108 175.679 175.510 0.101 0.000 1.059 55 N CA 1.542 54.620 53.050 0.047 0.000 0.720 55 N CB -1.145 37.367 38.487 0.042 0.000 0.983 55 N HN 0.894 nan 8.380 nan 0.000 0.544 56 H N -3.376 115.798 119.070 0.173 0.000 3.109 56 H HA -0.187 4.373 4.556 0.007 0.000 0.245 56 H C -0.107 175.227 175.328 0.010 0.000 1.187 56 H CA 1.351 57.295 56.048 -0.174 0.000 1.136 56 H CB -1.546 28.090 29.762 -0.210 0.000 1.243 56 H HN 0.594 nan 8.280 nan 0.000 0.328 57 Q N 0.437 120.353 119.800 0.193 0.000 2.256 57 Q HA 0.503 4.847 4.340 0.007 0.000 0.257 57 Q C 0.439 176.576 176.000 0.229 0.000 0.936 57 Q CA -0.615 55.305 55.803 0.195 0.000 0.903 57 Q CB 3.030 31.907 28.738 0.232 0.000 1.263 57 Q HN 0.092 nan 8.270 nan 0.000 0.440 58 V N 3.186 123.194 119.914 0.156 0.000 2.673 58 V HA 0.017 4.141 4.120 0.007 0.000 0.303 58 V C -0.449 175.718 176.094 0.122 0.000 1.046 58 V CA 0.205 62.583 62.300 0.128 0.000 1.126 58 V CB 0.870 32.727 31.823 0.056 0.000 0.934 58 V HN 0.529 nan 8.190 nan 0.000 0.487 59 V N 9.681 129.680 119.914 0.142 0.000 2.350 59 V HA 0.360 4.484 4.120 0.007 0.000 0.276 59 V C -1.930 174.177 176.094 0.021 0.000 1.028 59 V CA -1.394 60.995 62.300 0.147 0.000 0.860 59 V CB 1.206 33.157 31.823 0.214 0.000 0.990 59 V HN 0.887 nan 8.190 nan 0.000 0.453 60 P HA 0.200 nan 4.420 nan 0.000 0.273 60 P C 0.219 177.499 177.300 -0.034 0.000 1.250 60 P CA -0.234 62.823 63.100 -0.071 0.000 0.793 60 P CB 0.171 31.796 31.700 -0.124 0.000 1.011 61 T N -1.361 113.176 114.554 -0.029 0.000 2.855 61 T HA 0.072 4.427 4.350 0.007 0.000 0.314 61 T C 1.549 176.221 174.700 -0.047 0.000 1.077 61 T CA -0.366 61.712 62.100 -0.037 0.000 1.095 61 T CB -0.141 68.715 68.868 -0.020 0.000 0.987 61 T HN 0.181 nan 8.240 nan 0.000 0.546 62 L N 1.451 122.606 121.223 -0.113 0.000 2.013 62 L HA -0.169 4.175 4.340 0.007 0.000 0.212 62 L C 3.174 180.098 176.870 0.091 0.000 1.073 62 L CA 1.907 56.637 54.840 -0.183 0.000 0.753 62 L CB -1.172 40.686 42.059 -0.336 0.000 0.890 62 L HN 0.952 nan 8.230 nan 0.000 0.432 63 A N -0.598 122.263 122.820 0.067 0.000 1.933 63 A HA -0.126 4.199 4.320 0.007 0.000 0.218 63 A C 2.340 179.977 177.584 0.089 0.000 1.175 63 A CA 1.710 53.803 52.037 0.094 0.000 0.628 63 A CB -0.692 18.340 19.000 0.054 0.000 0.814 63 A HN 0.213 nan 8.150 nan 0.000 0.444 64 V N -0.571 119.380 119.914 0.061 0.000 2.323 64 V HA -0.169 3.955 4.120 0.007 0.000 0.244 64 V C 2.778 178.915 176.094 0.072 0.000 1.041 64 V CA 2.255 64.584 62.300 0.048 0.000 1.025 64 V CB -0.617 31.213 31.823 0.013 0.000 0.656 64 V HN 0.546 nan 8.190 nan 0.000 0.451 65 S N -0.640 115.125 115.700 0.108 0.000 2.383 65 S HA -0.217 4.257 4.470 0.007 0.000 0.227 65 S C 2.004 176.717 174.600 0.189 0.000 1.026 65 S CA 1.738 60.035 58.200 0.162 0.000 0.981 65 S CB -0.254 63.096 63.200 0.249 0.000 0.818 65 S HN 0.585 nan 8.310 nan 0.000 0.472 66 K N 1.899 122.444 120.400 0.242 0.000 2.057 66 K HA -0.117 4.207 4.320 0.007 0.000 0.207 66 K C 2.110 178.745 176.600 0.057 0.000 1.049 66 K CA 1.367 57.719 56.287 0.109 0.000 0.931 66 K CB -0.285 32.293 32.500 0.131 0.000 0.714 66 K HN 0.326 nan 8.250 nan 0.000 0.440 67 N N 0.723 119.465 118.700 0.070 0.000 2.120 67 N HA -0.190 4.554 4.740 0.007 0.000 0.188 67 N C 1.458 176.994 175.510 0.043 0.000 1.024 67 N CA 1.393 54.471 53.050 0.047 0.000 0.852 67 N CB 0.070 38.587 38.487 0.050 0.000 1.003 67 N HN 0.219 nan 8.380 nan 0.000 0.424 68 K N 0.415 120.852 120.400 0.060 0.000 2.097 68 K HA -0.039 4.285 4.320 0.007 0.000 0.205 68 K C 2.174 178.813 176.600 0.065 0.000 1.050 68 K CA 1.096 57.427 56.287 0.073 0.000 0.938 68 K CB -0.116 32.435 32.500 0.086 0.000 0.718 68 K HN 0.210 nan 8.250 nan 0.000 0.442 69 A N 1.557 124.408 122.820 0.052 0.000 1.877 69 A HA -0.145 4.179 4.320 0.007 0.000 0.216 69 A C 2.111 179.686 177.584 -0.015 0.000 1.186 69 A CA 1.277 53.328 52.037 0.023 0.000 0.620 69 A CB -0.691 18.305 19.000 -0.007 0.000 0.822 69 A HN 0.157 nan 8.150 nan 0.000 0.443 70 L N -0.918 120.291 121.223 -0.023 0.000 2.083 70 L HA -0.265 4.080 4.340 0.007 0.000 0.209 70 L C 2.888 179.714 176.870 -0.072 0.000 1.083 70 L CA 1.591 56.405 54.840 -0.044 0.000 0.752 70 L CB -0.678 41.365 42.059 -0.027 0.000 0.899 70 L HN 0.515 nan 8.230 nan 0.000 0.433 71 Q N -0.223 119.538 119.800 -0.064 0.000 2.050 71 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 71 Q C 2.491 178.315 176.000 -0.294 0.000 0.980 71 Q CA 1.624 57.341 55.803 -0.143 0.000 0.840 71 Q CB -0.250 28.445 28.738 -0.072 0.000 0.898 71 Q HN 0.558 nan 8.270 nan 0.000 0.424 72 A N 0.862 123.592 122.820 -0.150 0.000 1.902 72 A HA -0.184 4.140 4.320 0.007 0.000 0.217 72 A C 2.043 179.519 177.584 -0.180 0.000 1.181 72 A CA 1.214 53.185 52.037 -0.111 0.000 0.623 72 A CB -0.663 18.452 19.000 0.192 0.000 0.818 72 A HN 0.305 nan 8.150 nan 0.000 0.443 73 I N -0.639 119.856 120.570 -0.126 0.000 2.179 73 I HA -0.279 3.896 4.170 0.007 0.000 0.242 73 I C 2.569 178.574 176.117 -0.186 0.000 1.088 73 I CA 1.890 63.117 61.300 -0.122 0.000 1.357 73 I CB -0.320 37.628 38.000 -0.087 0.000 1.051 73 I HN 0.545 nan 8.210 nan 0.000 0.409 74 E N 0.968 121.033 120.200 -0.224 0.000 2.077 74 E HA -0.227 4.127 4.350 0.007 0.000 0.193 74 E C 2.316 178.667 176.600 -0.415 0.000 0.989 74 E CA 1.154 57.406 56.400 -0.248 0.000 0.800 74 E CB 0.106 29.691 29.700 -0.193 0.000 0.746 74 E HN 0.295 nan 8.360 nan 0.000 0.452 75 L N 1.086 121.901 121.223 -0.680 0.000 2.056 75 L HA -0.185 4.159 4.340 0.007 0.000 0.207 75 L C 2.655 179.175 176.870 -0.583 0.000 1.078 75 L CA 1.766 56.042 54.840 -0.939 0.000 0.749 75 L CB -1.315 39.718 42.059 -1.710 0.000 0.901 75 L HN 0.412 nan 8.230 nan 0.000 0.433 76 Q N -0.002 119.573 119.800 -0.375 0.000 2.030 76 Q HA -0.228 4.116 4.340 0.007 0.000 0.204 76 Q C 2.370 178.284 176.000 -0.143 0.000 0.986 76 Q CA 1.692 57.411 55.803 -0.141 0.000 0.843 76 Q CB -0.032 28.679 28.738 -0.044 0.000 0.904 76 Q HN 0.474 nan 8.270 nan 0.000 0.420 77 L N -0.048 121.086 121.223 -0.148 0.000 2.093 77 L HA -0.156 4.188 4.340 0.007 0.000 0.208 77 L C 2.505 179.310 176.870 -0.107 0.000 1.085 77 L CA 1.394 56.171 54.840 -0.106 0.000 0.755 77 L CB -0.601 41.405 42.059 -0.088 0.000 0.904 77 L HN 0.278 nan 8.230 nan 0.000 0.435 78 T N 0.421 114.882 114.554 -0.155 0.000 2.708 78 T HA -0.128 4.227 4.350 0.007 0.000 0.266 78 T C 1.980 176.589 174.700 -0.152 0.000 1.037 78 T CA 1.171 63.191 62.100 -0.133 0.000 1.146 78 T CB -0.177 68.595 68.868 -0.160 0.000 0.865 78 T HN 0.206 nan 8.240 nan 0.000 0.435 79 L N 0.620 121.725 121.223 -0.196 0.000 2.141 79 L HA -0.052 4.292 4.340 0.007 0.000 0.209 79 L C 2.651 179.448 176.870 -0.121 0.000 1.094 79 L CA 1.305 56.020 54.840 -0.208 0.000 0.763 79 L CB -0.633 41.324 42.059 -0.169 0.000 0.908 79 L HN 0.353 nan 8.230 nan 0.000 0.437 80 E N -0.206 119.946 120.200 -0.080 0.000 2.077 80 E HA -0.181 4.174 4.350 0.007 0.000 0.193 80 E C 2.101 178.721 176.600 0.034 0.000 0.989 80 E CA 1.763 58.153 56.400 -0.017 0.000 0.800 80 E CB -0.091 29.587 29.700 -0.036 0.000 0.746 80 E HN 0.428 nan 8.360 nan 0.000 0.452 81 T N 1.277 115.828 114.554 -0.004 0.000 2.746 81 T HA -0.120 4.234 4.350 0.007 0.000 0.267 81 T C 1.954 176.675 174.700 0.035 0.000 1.039 81 T CA 0.897 63.008 62.100 0.019 0.000 1.142 81 T CB -0.161 68.713 68.868 0.009 0.000 0.866 81 T HN 0.119 nan 8.240 nan 0.000 0.444 82 I N -0.159 120.401 120.570 -0.016 0.000 2.286 82 I HA -0.167 4.008 4.170 0.007 0.000 0.248 82 I C 2.237 178.362 176.117 0.012 0.000 1.115 82 I CA 1.334 62.619 61.300 -0.025 0.000 1.392 82 I CB -0.360 37.469 38.000 -0.283 0.000 1.065 82 I HN 0.217 nan 8.210 nan 0.000 0.418 83 Y N 1.927 122.155 120.300 -0.119 0.000 2.274 83 Y HA -0.177 4.377 4.550 0.006 0.000 0.290 83 Y C 2.041 177.927 175.900 -0.023 0.000 1.145 83 Y CA 1.458 59.511 58.100 -0.078 0.000 1.203 83 Y CB -0.215 38.192 38.460 -0.088 0.000 0.984 83 Y HN 0.173 nan 8.280 nan 0.000 0.533 84 N N 0.200 118.916 118.700 0.027 0.000 2.383 84 N HA 0.009 4.753 4.740 0.007 0.000 0.192 84 N C 0.133 175.618 175.510 -0.042 0.000 1.141 84 N CA 0.729 53.764 53.050 -0.026 0.000 0.851 84 N CB -0.051 38.461 38.487 0.042 0.000 0.976 84 N HN 0.347 nan 8.380 nan 0.000 0.465 85 S N -0.526 115.157 115.700 -0.029 0.000 2.747 85 S HA 0.164 4.638 4.470 0.007 0.000 0.300 85 S C 1.204 175.742 174.600 -0.103 0.000 1.121 85 S CA -0.677 57.509 58.200 -0.022 0.000 0.995 85 S CB 1.462 64.734 63.200 0.120 0.000 1.113 85 S HN 0.237 nan 8.310 nan 0.000 0.547 86 Q N -0.384 119.269 119.800 -0.246 0.000 2.439 86 Q HA -0.096 4.248 4.340 0.007 0.000 0.211 86 Q C 0.469 176.317 176.000 -0.255 0.000 0.978 86 Q CA 1.409 57.026 55.803 -0.309 0.000 0.897 86 Q CB -0.790 27.696 28.738 -0.420 0.000 0.956 86 Q HN 0.877 nan 8.270 nan 0.000 0.483 87 Y N 1.140 121.544 120.300 0.174 0.000 2.466 87 Y HA 0.125 4.678 4.550 0.005 0.000 0.272 87 Y C 2.481 178.589 175.900 0.346 0.000 1.169 87 Y CA 0.179 58.454 58.100 0.293 0.000 1.285 87 Y CB 0.394 39.136 38.460 0.469 0.000 1.078 87 Y HN 0.307 nan 8.280 nan 0.000 0.523 88 S N 0.168 116.021 115.700 0.255 0.000 2.399 88 S HA -0.249 4.226 4.470 0.007 0.000 0.231 88 S C 1.607 176.365 174.600 0.262 0.000 1.022 88 S CA 1.718 60.017 58.200 0.165 0.000 0.983 88 S CB -0.437 62.652 63.200 -0.185 0.000 0.803 88 S HN 0.496 nan 8.310 nan 0.000 0.480 89 N N 1.494 120.311 118.700 0.194 0.000 2.398 89 N HA 0.109 4.853 4.740 0.007 0.000 0.188 89 N C 0.047 175.664 175.510 0.179 0.000 1.122 89 N CA -0.084 53.062 53.050 0.159 0.000 0.866 89 N CB -0.056 38.476 38.487 0.074 0.000 0.970 89 N HN 0.582 nan 8.380 nan 0.000 0.462 90 E N 0.510 120.844 120.200 0.224 0.000 2.425 90 E HA -0.055 4.299 4.350 0.007 0.000 0.258 90 E C -0.098 176.463 176.600 -0.064 0.000 1.151 90 E CA -0.072 56.337 56.400 0.017 0.000 0.958 90 E CB 0.588 30.196 29.700 -0.153 0.000 0.968 90 E HN 0.135 nan 8.360 nan 0.000 0.451 91 K N 1.535 121.842 120.400 -0.155 0.000 2.412 91 K HA 0.022 4.347 4.320 0.007 0.000 0.281 91 K C -1.450 174.956 176.600 -0.324 0.000 1.027 91 K CA 0.327 56.551 56.287 -0.105 0.000 0.989 91 K CB 0.368 32.832 32.500 -0.060 0.000 0.935 91 K HN 0.361 nan 8.250 nan 0.000 0.475 92 W N 3.004 124.358 121.300 0.089 0.000 2.756 92 W HA 0.150 4.816 4.660 0.010 0.000 0.333 92 W C -0.133 176.492 176.519 0.177 0.000 1.025 92 W CA -0.688 56.714 57.345 0.094 0.000 1.246 92 W CB 1.768 31.314 29.460 0.144 0.000 1.358 92 W HN 0.595 nan 8.180 nan 0.000 0.444 93 T N -0.611 114.086 114.554 0.238 0.000 2.912 93 T HA 0.390 4.744 4.350 0.007 0.000 0.280 93 T C 0.865 175.425 174.700 -0.232 0.000 0.989 93 T CA -0.737 61.421 62.100 0.096 0.000 0.995 93 T CB 1.237 70.133 68.868 0.046 0.000 1.077 93 T HN 0.449 nan 8.240 nan 0.000 0.531 94 L N 0.342 121.367 121.223 -0.330 0.000 2.131 94 L HA -0.117 4.228 4.340 0.007 0.000 0.210 94 L C 3.067 179.824 176.870 -0.188 0.000 1.092 94 L CA 1.133 55.702 54.840 -0.452 0.000 0.759 94 L CB -0.384 41.475 42.059 -0.333 0.000 0.903 94 L HN 0.680 nan 8.230 nan 0.000 0.435 95 Q N -0.176 119.582 119.800 -0.070 0.000 2.084 95 Q HA -0.201 4.143 4.340 0.007 0.000 0.202 95 Q C 1.808 177.839 176.000 0.051 0.000 0.978 95 Q CA 1.403 57.214 55.803 0.013 0.000 0.844 95 Q CB -0.325 28.436 28.738 0.037 0.000 0.898 95 Q HN 0.484 nan 8.270 nan 0.000 0.426 96 D N -0.346 120.080 120.400 0.043 0.000 2.182 96 D HA -0.121 4.523 4.640 0.007 0.000 0.201 96 D C 1.529 177.896 176.300 0.111 0.000 0.986 96 D CA 1.288 55.343 54.000 0.091 0.000 0.847 96 D CB 0.151 41.041 40.800 0.151 0.000 0.942 96 D HN 0.280 nan 8.370 nan 0.000 0.467 97 V N -1.167 118.790 119.914 0.071 0.000 3.271 97 V HA 0.229 4.353 4.120 0.007 0.000 0.327 97 V C 0.568 176.817 176.094 0.258 0.000 1.389 97 V CA -0.336 62.030 62.300 0.110 0.000 1.156 97 V CB -0.390 31.484 31.823 0.085 0.000 1.103 97 V HN -0.012 nan 8.190 nan 0.000 0.453 98 S N 0.028 115.854 115.700 0.209 0.000 2.617 98 S HA 0.426 4.901 4.470 0.007 0.000 0.269 98 S C 0.785 175.553 174.600 0.281 0.000 1.292 98 S CA -0.162 58.224 58.200 0.311 0.000 1.010 98 S CB 1.895 65.211 63.200 0.192 0.000 0.944 98 S HN 0.351 nan 8.310 nan 0.000 0.536 99 L N 1.224 122.656 121.223 0.348 0.000 2.141 99 L HA 0.017 4.361 4.340 0.007 0.000 0.209 99 L C 2.545 179.537 176.870 0.204 0.000 1.094 99 L CA 2.052 57.023 54.840 0.218 0.000 0.763 99 L CB -0.960 41.244 42.059 0.243 0.000 0.908 99 L HN 1.034 nan 8.230 nan 0.000 0.437 100 E N -0.927 119.388 120.200 0.192 0.000 2.038 100 E HA -0.227 4.127 4.350 0.007 0.000 0.195 100 E C 2.050 178.751 176.600 0.169 0.000 1.000 100 E CA 2.078 58.576 56.400 0.163 0.000 0.803 100 E CB -0.089 29.699 29.700 0.147 0.000 0.750 100 E HN 0.380 nan 8.360 nan 0.000 0.448 101 V N 0.295 120.310 119.914 0.169 0.000 2.307 101 V HA -0.242 3.882 4.120 0.007 0.000 0.245 101 V C 2.139 178.239 176.094 0.010 0.000 1.045 101 V CA 1.998 64.368 62.300 0.117 0.000 1.024 101 V CB -0.725 31.142 31.823 0.073 0.000 0.651 101 V HN 0.413 nan 8.190 nan 0.000 0.449 102 Y N 0.382 120.633 120.300 -0.082 0.000 2.207 102 Y HA -0.186 4.368 4.550 0.006 0.000 0.287 102 Y C 2.068 177.905 175.900 -0.105 0.000 1.156 102 Y CA 1.628 59.645 58.100 -0.138 0.000 1.182 102 Y CB -0.076 38.302 38.460 -0.137 0.000 0.979 102 Y HN 0.159 nan 8.280 nan 0.000 0.521 103 L N -0.611 120.645 121.223 0.055 0.000 2.558 103 L HA 0.044 4.388 4.340 0.007 0.000 0.225 103 L C 0.645 177.529 176.870 0.022 0.000 1.128 103 L CA 0.013 54.859 54.840 0.010 0.000 0.868 103 L CB -0.491 41.622 42.059 0.089 0.000 1.006 103 L HN -0.018 nan 8.230 nan 0.000 0.454 104 T N 1.202 115.790 114.554 0.057 0.000 2.919 104 T HA 0.342 4.696 4.350 0.007 0.000 0.302 104 T C 0.571 175.332 174.700 0.102 0.000 1.031 104 T CA -0.441 61.755 62.100 0.160 0.000 1.127 104 T CB 1.341 70.420 68.868 0.353 0.000 0.952 104 T HN 0.257 nan 8.240 nan 0.000 0.540 105 A N 5.278 128.218 122.820 0.200 0.000 2.511 105 A HA 0.360 4.684 4.320 0.007 0.000 0.242 105 A C -2.015 175.552 177.584 -0.028 0.000 1.069 105 A CA -1.169 50.971 52.037 0.171 0.000 0.763 105 A CB -0.346 18.892 19.000 0.398 0.000 1.001 105 A HN 0.535 nan 8.150 nan 0.000 0.498 106 P HA 0.095 nan 4.420 nan 0.000 0.276 106 P C 0.123 177.262 177.300 -0.269 0.000 1.253 106 P CA 0.187 63.117 63.100 -0.283 0.000 0.766 106 P CB 0.546 32.052 31.700 -0.323 0.000 0.845 107 T N 2.352 116.812 114.554 -0.156 0.000 2.900 107 T HA 0.381 4.735 4.350 0.007 0.000 0.307 107 T C 1.278 175.743 174.700 -0.391 0.000 1.065 107 T CA 1.389 63.345 62.100 -0.240 0.000 1.105 107 T CB -0.641 68.162 68.868 -0.109 0.000 0.979 107 T HN 0.758 nan 8.240 nan 0.000 0.544 108 G N 2.050 110.402 108.800 -0.747 0.000 2.137 108 G HA2 -0.179 3.786 3.960 0.007 0.000 0.237 108 G HA3 -0.179 3.786 3.960 0.007 0.000 0.237 108 G C 0.151 174.433 174.900 -1.030 0.000 1.002 108 G CA -0.105 44.397 45.100 -0.998 0.000 0.702 108 G HN 0.970 nan 8.290 nan 0.000 0.515 109 C N 1.030 119.696 119.300 -1.057 0.000 2.481 109 C HA 0.598 5.062 4.460 0.007 0.000 0.324 109 C C 0.593 175.378 174.990 -0.342 0.000 1.170 109 C CA -1.397 57.312 59.018 -0.516 0.000 1.361 109 C CB 0.965 28.412 27.740 -0.487 0.000 1.977 109 C HN 0.428 nan 8.230 nan 0.000 0.459 110 I N 3.474 124.043 120.570 -0.002 0.000 2.710 110 I HA 0.206 4.380 4.170 0.007 0.000 0.286 110 I C 0.328 176.441 176.117 -0.006 0.000 1.181 110 I CA 1.014 62.343 61.300 0.049 0.000 1.430 110 I CB -0.119 37.910 38.000 0.048 0.000 1.367 110 I HN 0.702 nan 8.210 nan 0.000 0.577 111 K N 5.967 126.277 120.400 -0.149 0.000 2.502 111 K HA 0.584 4.908 4.320 0.007 0.000 0.257 111 K C -0.975 175.560 176.600 -0.109 0.000 0.938 111 K CA -0.965 55.143 56.287 -0.297 0.000 0.819 111 K CB 3.103 34.853 32.500 -1.250 0.000 1.333 111 K HN 0.405 nan 8.250 nan 0.000 0.434 112 K N 1.102 121.554 120.400 0.087 0.000 2.443 112 K HA 0.398 4.723 4.320 0.007 0.000 0.251 112 K C -1.041 175.631 176.600 0.119 0.000 0.972 112 K CA -1.007 55.228 56.287 -0.086 0.000 0.833 112 K CB 1.673 33.820 32.500 -0.589 0.000 1.317 112 K HN 0.700 nan 8.250 nan 0.000 0.441 113 H N -1.011 118.250 119.070 0.318 0.000 2.904 113 H HA -0.118 4.441 4.556 0.006 0.000 0.333 113 H C 0.063 175.605 175.328 0.357 0.000 1.271 113 H CA 0.662 56.871 56.048 0.269 0.000 1.183 113 H CB -1.843 28.036 29.762 0.196 0.000 1.519 113 H HN 0.913 nan 8.280 nan 0.000 0.441 114 G N 0.395 109.385 108.800 0.316 0.000 2.483 114 G HA2 0.441 4.405 3.960 0.007 0.000 0.248 114 G HA3 0.441 4.405 3.960 0.007 0.000 0.248 114 G C -0.216 174.685 174.900 0.002 0.000 1.248 114 G CA -0.103 44.880 45.100 -0.195 0.000 0.838 114 G HN 0.492 nan 8.290 nan 0.000 0.566 115 Y N -2.001 118.158 120.300 -0.236 0.000 2.625 115 Y HA 0.694 5.249 4.550 0.007 0.000 0.338 115 Y C -0.194 175.643 175.900 -0.104 0.000 1.123 115 Y CA -1.435 56.600 58.100 -0.107 0.000 1.046 115 Y CB 0.717 39.161 38.460 -0.027 0.000 1.299 115 Y HN 0.452 nan 8.280 nan 0.000 0.464 116 T N 2.399 117.011 114.554 0.096 0.000 2.817 116 T HA 0.528 4.882 4.350 0.007 0.000 0.293 116 T C -0.719 174.049 174.700 0.113 0.000 0.964 116 T CA -0.497 61.633 62.100 0.051 0.000 1.085 116 T CB 1.032 69.971 68.868 0.119 0.000 0.921 116 T HN 0.539 nan 8.240 nan 0.000 0.502 117 V N 3.592 123.544 119.914 0.063 0.000 2.417 117 V HA 0.425 4.550 4.120 0.007 0.000 0.291 117 V C 0.117 176.243 176.094 0.052 0.000 1.024 117 V CA -0.790 61.573 62.300 0.105 0.000 0.861 117 V CB 1.645 33.541 31.823 0.122 0.000 0.985 117 V HN 0.876 nan 8.190 nan 0.000 0.436 118 E N 3.906 124.084 120.200 -0.037 0.000 2.183 118 E HA 0.679 5.033 4.350 0.007 0.000 0.271 118 E C -1.784 174.692 176.600 -0.207 0.000 0.919 118 E CA -0.532 55.723 56.400 -0.242 0.000 0.781 118 E CB 2.123 31.639 29.700 -0.307 0.000 1.140 118 E HN 0.444 nan 8.360 nan 0.000 0.402 119 V N 4.609 124.318 119.914 -0.343 0.000 2.443 119 V HA 0.216 4.340 4.120 0.007 0.000 0.293 119 V C -0.477 175.287 176.094 -0.550 0.000 1.021 119 V CA -0.746 61.214 62.300 -0.566 0.000 0.848 119 V CB 1.474 32.661 31.823 -1.061 0.000 0.998 119 V HN 0.732 nan 8.190 nan 0.000 0.424 120 Q N 3.852 123.437 119.800 -0.359 0.000 2.331 120 Q HA 0.508 4.853 4.340 0.007 0.000 0.257 120 Q C -1.452 174.407 176.000 -0.235 0.000 0.957 120 Q CA -0.480 55.199 55.803 -0.206 0.000 0.923 120 Q CB 0.888 29.611 28.738 -0.024 0.000 1.212 120 Q HN 0.637 nan 8.270 nan 0.000 0.443 121 F N 3.003 123.002 119.950 0.081 0.000 2.410 121 F HA 0.091 4.622 4.527 0.007 0.000 0.348 121 F C 0.916 176.803 175.800 0.145 0.000 1.106 121 F CA -0.347 57.753 58.000 0.167 0.000 1.163 121 F CB 0.842 39.928 39.000 0.142 0.000 1.129 121 F HN 0.680 nan 8.300 nan 0.000 0.516 122 D N 2.867 123.460 120.400 0.322 0.000 2.733 122 D HA -0.218 4.427 4.640 0.007 0.000 0.232 122 D C 1.247 177.628 176.300 0.135 0.000 1.161 122 D CA 1.535 55.658 54.000 0.206 0.000 0.653 122 D CB -0.998 39.927 40.800 0.208 0.000 1.052 122 D HN 1.042 nan 8.370 nan 0.000 0.424 123 G N -0.260 108.606 108.800 0.111 0.000 2.155 123 G HA2 -0.287 3.678 3.960 0.007 0.000 0.257 123 G HA3 -0.287 3.678 3.960 0.007 0.000 0.257 123 G C -0.267 174.671 174.900 0.064 0.000 0.983 123 G CA 0.298 45.442 45.100 0.073 0.000 0.676 123 G HN 0.505 nan 8.290 nan 0.000 0.528 124 D N -0.238 120.210 120.400 0.080 0.000 2.329 124 D HA 0.459 5.104 4.640 0.007 0.000 0.232 124 D C 1.804 178.129 176.300 0.042 0.000 1.088 124 D CA -0.663 53.373 54.000 0.061 0.000 0.835 124 D CB 1.075 41.919 40.800 0.075 0.000 1.078 124 D HN 0.121 nan 8.370 nan 0.000 0.495 125 I N 1.020 121.601 120.570 0.019 0.000 2.264 125 I HA -0.303 3.871 4.170 0.007 0.000 0.248 125 I C 2.495 178.611 176.117 -0.002 0.000 1.111 125 I CA 1.056 62.355 61.300 -0.002 0.000 1.382 125 I CB -0.133 37.862 38.000 -0.008 0.000 1.060 125 I HN 0.525 nan 8.210 nan 0.000 0.418 126 C N -0.438 118.865 119.300 0.004 0.000 2.449 126 C HA -0.003 4.462 4.460 0.007 0.000 0.283 126 C C 1.501 176.479 174.990 -0.021 0.000 1.453 126 C CA 0.055 59.069 59.018 -0.007 0.000 1.779 126 C CB -1.556 26.182 27.740 -0.003 0.000 1.779 126 C HN 0.418 nan 8.230 nan 0.000 0.546 127 N N 1.320 120.026 118.700 0.011 0.000 2.908 127 N HA 0.272 5.016 4.740 0.007 0.000 0.316 127 N C -1.030 174.539 175.510 0.099 0.000 1.619 127 N CA 0.198 53.264 53.050 0.027 0.000 1.045 127 N CB 0.324 38.878 38.487 0.111 0.000 1.357 127 N HN 0.499 nan 8.380 nan 0.000 0.501 128 T N 1.063 115.615 114.554 -0.003 0.000 2.807 128 T HA 0.416 4.770 4.350 0.007 0.000 0.279 128 T C 0.051 174.691 174.700 -0.101 0.000 0.993 128 T CA -0.558 61.511 62.100 -0.051 0.000 0.970 128 T CB 1.468 70.264 68.868 -0.120 0.000 0.950 128 T HN -0.002 nan 8.240 nan 0.000 0.441 129 M N 2.594 122.123 119.600 -0.119 0.000 2.423 129 M HA 0.422 4.906 4.480 0.007 0.000 0.335 129 M C -0.655 175.341 176.300 -0.506 0.000 1.177 129 M CA -0.601 54.549 55.300 -0.250 0.000 1.038 129 M CB 1.296 33.814 32.600 -0.137 0.000 1.641 129 M HN 0.673 nan 8.290 nan 0.000 0.455 130 H N 1.555 120.342 119.070 -0.472 0.000 2.489 130 H HA 0.559 5.120 4.556 0.007 0.000 0.343 130 H C -1.457 173.564 175.328 -0.511 0.000 1.086 130 H CA -0.062 55.778 56.048 -0.347 0.000 1.198 130 H CB 1.143 30.792 29.762 -0.189 0.000 1.490 130 H HN 0.430 nan 8.280 nan 0.000 0.504 131 Y N 0.209 120.549 120.300 0.066 0.000 2.602 131 Y HA 0.471 5.025 4.550 0.007 0.000 0.342 131 Y C 0.136 176.013 175.900 -0.038 0.000 1.029 131 Y CA -1.026 57.114 58.100 0.067 0.000 1.080 131 Y CB 1.929 40.469 38.460 0.134 0.000 1.284 131 Y HN 0.452 nan 8.280 nan 0.000 0.485 132 T N 1.742 116.350 114.554 0.091 0.000 2.758 132 T HA 0.262 4.616 4.350 0.007 0.000 0.285 132 T C -0.633 173.805 174.700 -0.437 0.000 0.981 132 T CA -0.804 61.117 62.100 -0.298 0.000 0.965 132 T CB 0.307 68.900 68.868 -0.459 0.000 0.927 132 T HN 0.572 nan 8.240 nan 0.000 0.448 133 N N 1.689 119.952 118.700 -0.728 0.000 2.485 133 N HA 0.627 5.371 4.740 0.007 0.000 0.280 133 N C -1.493 173.473 175.510 -0.907 0.000 1.205 133 N CA -0.904 51.759 53.050 -0.645 0.000 0.959 133 N CB 1.335 39.409 38.487 -0.689 0.000 1.206 133 N HN 0.481 nan 8.380 nan 0.000 0.545 134 W N -0.248 121.036 121.300 -0.026 0.000 3.097 134 W HA 0.231 4.894 4.660 0.005 0.000 0.335 134 W C 0.952 177.603 176.519 0.221 0.000 1.114 134 W CA -0.617 56.794 57.345 0.111 0.000 1.231 134 W CB 1.384 30.857 29.460 0.021 0.000 1.388 134 W HN 0.542 nan 8.180 nan 0.000 0.485 135 T N -2.500 112.395 114.554 0.567 0.000 3.023 135 T HA -0.038 4.316 4.350 0.007 0.000 0.266 135 T C 0.076 174.880 174.700 0.172 0.000 1.093 135 T CA 1.101 63.438 62.100 0.394 0.000 1.129 135 T CB -0.287 68.834 68.868 0.420 0.000 0.899 135 T HN 0.374 nan 8.240 nan 0.000 0.491 136 H N -0.064 119.118 119.070 0.186 0.000 2.906 136 H HA 0.617 5.179 4.556 0.010 0.000 0.324 136 H C -1.064 174.137 175.328 -0.212 0.000 0.973 136 H CA -0.906 55.096 56.048 -0.076 0.000 1.321 136 H CB 0.969 30.747 29.762 0.026 0.000 1.535 136 H HN 0.241 nan 8.280 nan 0.000 0.518 137 I N 3.751 124.107 120.570 -0.356 0.000 2.389 137 I HA 0.198 4.372 4.170 0.007 0.000 0.288 137 I C -0.801 174.964 176.117 -0.586 0.000 0.999 137 I CA -0.787 60.259 61.300 -0.423 0.000 1.129 137 I CB 1.077 38.795 38.000 -0.471 0.000 1.288 137 I HN 0.498 nan 8.210 nan 0.000 0.444 138 Y N 6.727 126.862 120.300 -0.276 0.000 2.404 138 Y HA 0.440 4.994 4.550 0.006 0.000 0.344 138 Y C 0.239 175.973 175.900 -0.276 0.000 0.970 138 Y CA -0.416 57.542 58.100 -0.237 0.000 1.180 138 Y CB 0.670 39.068 38.460 -0.104 0.000 1.138 138 Y HN 0.362 nan 8.280 nan 0.000 0.510 139 I N 3.972 124.389 120.570 -0.255 0.000 2.304 139 I HA 0.233 4.407 4.170 0.007 0.000 0.291 139 I C -0.633 175.403 176.117 -0.134 0.000 1.018 139 I CA -0.253 60.859 61.300 -0.312 0.000 1.260 139 I CB 0.492 38.102 38.000 -0.649 0.000 1.390 139 I HN 0.547 nan 8.210 nan 0.000 0.475 140 C N 5.558 124.815 119.300 -0.070 0.000 2.303 140 C HA 0.438 4.902 4.460 0.007 0.000 0.326 140 C C 0.077 175.070 174.990 0.005 0.000 1.285 140 C CA -0.527 58.492 59.018 0.001 0.000 1.675 140 C CB 0.268 28.016 27.740 0.015 0.000 2.289 140 C HN 0.674 nan 8.230 nan 0.000 0.512 141 E N 2.594 122.816 120.200 0.038 0.000 2.244 141 E HA 0.347 4.701 4.350 0.007 0.000 0.260 141 E C 0.216 176.843 176.600 0.045 0.000 0.884 141 E CA -0.199 56.229 56.400 0.047 0.000 0.777 141 E CB 1.284 31.034 29.700 0.083 0.000 1.197 141 E HN 0.848 nan 8.360 nan 0.000 0.416 142 E N 2.423 122.641 120.200 0.031 0.000 3.132 142 E HA -0.367 3.987 4.350 0.007 0.000 0.362 142 E C -0.410 176.205 176.600 0.025 0.000 1.473 142 E CA 1.462 57.877 56.400 0.025 0.000 1.471 142 E CB -1.359 28.359 29.700 0.029 0.000 1.727 142 E HN 0.527 nan 8.360 nan 0.000 0.509 143 A N 1.184 124.022 122.820 0.030 0.000 2.423 143 A HA 0.383 4.707 4.320 0.007 0.000 0.246 143 A C 0.581 178.193 177.584 0.047 0.000 1.278 143 A CA 0.818 52.874 52.037 0.032 0.000 0.903 143 A CB -0.108 18.907 19.000 0.025 0.000 0.997 143 A HN 0.715 nan 8.150 nan 0.000 0.510 144 S N -0.445 115.291 115.700 0.060 0.000 2.537 144 S HA 0.754 5.228 4.470 0.007 0.000 0.301 144 S C -0.627 174.040 174.600 0.111 0.000 1.092 144 S CA -0.588 57.663 58.200 0.084 0.000 1.048 144 S CB 1.824 65.075 63.200 0.085 0.000 1.053 144 S HN 0.344 nan 8.310 nan 0.000 0.501 145 V N 1.634 121.648 119.914 0.167 0.000 2.656 145 V HA 0.717 4.841 4.120 0.007 0.000 0.307 145 V C -0.367 175.916 176.094 0.316 0.000 1.051 145 V CA -0.569 61.871 62.300 0.233 0.000 0.893 145 V CB 1.800 33.843 31.823 0.366 0.000 0.999 145 V HN 1.056 nan 8.190 nan 0.000 0.426 146 T N 2.863 117.534 114.554 0.196 0.000 2.886 146 T HA 0.496 4.850 4.350 0.007 0.000 0.292 146 T C -0.795 173.848 174.700 -0.094 0.000 1.012 146 T CA -0.415 61.792 62.100 0.178 0.000 0.982 146 T CB 2.098 71.084 68.868 0.196 0.000 1.018 146 T HN 0.541 nan 8.240 nan 0.000 0.451 147 V N 4.634 124.423 119.914 -0.209 0.000 2.509 147 V HA 0.787 4.911 4.120 0.007 0.000 0.284 147 V C -0.190 175.712 176.094 -0.320 0.000 1.047 147 V CA -0.203 61.756 62.300 -0.569 0.000 0.952 147 V CB 1.036 32.326 31.823 -0.888 0.000 0.988 147 V HN 0.787 nan 8.190 nan 0.000 0.469 148 V N 3.344 123.030 119.914 -0.381 0.000 3.001 148 V HA 0.693 4.817 4.120 0.007 0.000 0.314 148 V C -0.470 175.486 176.094 -0.229 0.000 1.099 148 V CA -0.864 61.301 62.300 -0.225 0.000 0.989 148 V CB 1.871 33.605 31.823 -0.148 0.000 1.040 148 V HN 0.936 nan 8.190 nan 0.000 0.434 149 E N 1.458 121.585 120.200 -0.122 0.000 2.216 149 E HA 0.573 4.927 4.350 0.007 0.000 0.279 149 E C 0.240 176.854 176.600 0.022 0.000 0.997 149 E CA -0.413 55.935 56.400 -0.087 0.000 0.817 149 E CB 1.541 31.192 29.700 -0.082 0.000 1.096 149 E HN 1.211 nan 8.360 nan 0.000 0.393 150 G N 3.404 112.275 108.800 0.118 0.000 2.403 150 G HA2 0.162 4.127 3.960 0.007 0.000 0.259 150 G HA3 0.162 4.127 3.960 0.007 0.000 0.259 150 G C -0.543 174.373 174.900 0.026 0.000 1.244 150 G CA -0.196 45.037 45.100 0.221 0.000 0.849 150 G HN 0.540 nan 8.290 nan 0.000 0.532 151 Q N -0.244 119.396 119.800 -0.268 0.000 2.458 151 Q HA 0.628 4.972 4.340 0.007 0.000 0.282 151 Q C -1.247 174.489 176.000 -0.439 0.000 1.106 151 Q CA -0.972 54.551 55.803 -0.466 0.000 0.814 151 Q CB 3.154 31.300 28.738 -0.985 0.000 1.425 151 Q HN 0.426 nan 8.270 nan 0.000 0.437 152 V N 1.587 121.427 119.914 -0.123 0.000 2.656 152 V HA 0.512 4.636 4.120 0.007 0.000 0.307 152 V C -1.681 174.580 176.094 0.277 0.000 1.051 152 V CA -0.260 62.098 62.300 0.096 0.000 0.893 152 V CB 1.825 33.740 31.823 0.153 0.000 0.999 152 V HN 0.977 nan 8.190 nan 0.000 0.426 153 D N 3.811 124.437 120.400 0.377 0.000 2.781 153 D HA 0.172 4.816 4.640 0.007 0.000 0.295 153 D C 0.588 177.097 176.300 0.347 0.000 1.143 153 D CA -0.430 53.792 54.000 0.369 0.000 1.076 153 D CB 0.539 41.599 40.800 0.434 0.000 1.444 153 D HN 0.364 nan 8.370 nan 0.000 0.567 154 Y N -0.504 119.845 120.300 0.082 0.000 2.315 154 Y HA -0.136 4.418 4.550 0.007 0.000 0.288 154 Y C 1.264 177.304 175.900 0.234 0.000 1.154 154 Y CA 1.573 59.681 58.100 0.012 0.000 1.229 154 Y CB -0.192 38.010 38.460 -0.430 0.000 0.980 154 Y HN 0.417 nan 8.280 nan 0.000 0.540 155 Y N -0.703 119.780 120.300 0.306 0.000 2.490 155 Y HA 0.363 4.918 4.550 0.007 0.000 0.285 155 Y C 1.446 177.103 175.900 -0.404 0.000 1.117 155 Y CA 0.386 58.539 58.100 0.089 0.000 1.262 155 Y CB 0.239 38.650 38.460 -0.081 0.000 1.043 155 Y HN 0.073 nan 8.280 nan 0.000 0.553 156 G N -0.652 107.889 108.800 -0.431 0.000 2.344 156 G HA2 0.286 4.250 3.960 0.007 0.000 0.282 156 G HA3 0.286 4.250 3.960 0.007 0.000 0.282 156 G C -2.115 172.460 174.900 -0.542 0.000 1.281 156 G CA -1.128 43.202 45.100 -1.283 0.000 0.877 156 G HN -0.096 nan 8.290 nan 0.000 0.494 157 L N 0.989 121.823 121.223 -0.648 0.000 2.329 157 L HA 0.777 5.121 4.340 0.007 0.000 0.279 157 L C -0.397 175.888 176.870 -0.975 0.000 1.014 157 L CA -0.988 53.424 54.840 -0.713 0.000 0.814 157 L CB 1.599 43.095 42.059 -0.939 0.000 1.257 157 L HN 0.843 nan 8.230 nan 0.000 0.424 158 Y N 1.641 121.475 120.300 -0.777 0.000 2.655 158 Y HA 0.736 5.291 4.550 0.008 0.000 0.336 158 Y C -1.227 174.658 175.900 -0.026 0.000 1.154 158 Y CA -1.496 56.218 58.100 -0.643 0.000 1.055 158 Y CB 1.393 39.144 38.460 -1.182 0.000 1.295 158 Y HN 0.483 nan 8.280 nan 0.000 0.465 159 Y N -1.106 119.288 120.300 0.158 0.000 2.605 159 Y HA 0.863 5.418 4.550 0.008 0.000 0.343 159 Y C -1.963 174.036 175.900 0.165 0.000 1.036 159 Y CA -1.862 56.293 58.100 0.092 0.000 1.065 159 Y CB 1.651 40.172 38.460 0.101 0.000 1.288 159 Y HN 0.512 nan 8.280 nan 0.000 0.481 160 V N 2.234 122.372 119.914 0.374 0.000 2.409 160 V HA 0.334 4.458 4.120 0.007 0.000 0.291 160 V C -1.304 175.017 176.094 0.377 0.000 1.020 160 V CA -0.392 62.082 62.300 0.289 0.000 0.848 160 V CB 0.822 32.766 31.823 0.202 0.000 0.990 160 V HN 0.901 nan 8.190 nan 0.000 0.430 161 H N 3.436 122.657 119.070 0.251 0.000 2.658 161 H HA 0.408 4.969 4.556 0.007 0.000 0.337 161 H C 0.193 175.591 175.328 0.118 0.000 1.009 161 H CA -0.675 55.484 56.048 0.186 0.000 1.231 161 H CB 1.041 30.954 29.762 0.252 0.000 1.508 161 H HN 0.811 nan 8.280 nan 0.000 0.517 162 E N 3.560 123.620 120.200 -0.234 0.000 2.360 162 E HA -0.254 4.100 4.350 0.007 0.000 0.238 162 E C 0.789 177.347 176.600 -0.071 0.000 1.186 162 E CA 0.793 57.062 56.400 -0.217 0.000 0.719 162 E CB -1.497 27.980 29.700 -0.373 0.000 1.236 162 E HN 1.185 nan 8.360 nan 0.000 0.386 163 G N -0.420 108.377 108.800 -0.005 0.000 2.162 163 G HA2 -0.327 3.637 3.960 0.007 0.000 0.260 163 G HA3 -0.327 3.637 3.960 0.007 0.000 0.260 163 G C 0.244 175.160 174.900 0.026 0.000 0.976 163 G CA 0.510 45.620 45.100 0.017 0.000 0.655 163 G HN 0.408 nan 8.290 nan 0.000 0.533 164 I N 0.486 121.082 120.570 0.043 0.000 2.378 164 I HA 0.400 4.574 4.170 0.007 0.000 0.291 164 I C 0.649 176.792 176.117 0.044 0.000 0.992 164 I CA -0.915 60.408 61.300 0.039 0.000 1.154 164 I CB 1.651 39.678 38.000 0.045 0.000 1.315 164 I HN 0.122 nan 8.210 nan 0.000 0.448 165 R N 4.787 125.285 120.500 -0.002 0.000 2.202 165 R HA 0.432 4.776 4.340 0.007 0.000 0.334 165 R C -1.072 175.157 176.300 -0.120 0.000 1.036 165 R CA -0.060 56.004 56.100 -0.060 0.000 0.878 165 R CB 0.791 31.021 30.300 -0.117 0.000 1.067 165 R HN 0.579 nan 8.270 nan 0.000 0.457 166 T N 5.102 119.492 114.554 -0.273 0.000 2.791 166 T HA 0.252 4.606 4.350 0.007 0.000 0.288 166 T C -1.188 173.307 174.700 -0.341 0.000 0.999 166 T CA -0.321 61.593 62.100 -0.309 0.000 0.952 166 T CB 0.356 68.910 68.868 -0.524 0.000 0.938 166 T HN 0.367 nan 8.240 nan 0.000 0.444 167 Y N 3.118 123.319 120.300 -0.165 0.000 2.316 167 Y HA 0.305 4.860 4.550 0.008 0.000 0.331 167 Y C 0.980 176.824 175.900 -0.093 0.000 1.083 167 Y CA -0.949 57.046 58.100 -0.176 0.000 1.206 167 Y CB 0.398 38.734 38.460 -0.207 0.000 1.195 167 Y HN 0.765 nan 8.280 nan 0.000 0.497 168 F N -0.410 119.558 119.950 0.029 0.000 2.720 168 F HA 0.523 5.054 4.527 0.007 0.000 0.301 168 F C -0.562 175.267 175.800 0.049 0.000 1.103 168 F CA -0.533 57.499 58.000 0.054 0.000 1.291 168 F CB -0.155 38.911 39.000 0.110 0.000 1.086 168 F HN 0.046 nan 8.300 nan 0.000 0.592 169 V N 1.915 121.660 119.914 -0.282 0.000 2.638 169 V HA 0.381 4.505 4.120 0.007 0.000 0.306 169 V C -0.982 174.867 176.094 -0.408 0.000 1.052 169 V CA -0.776 61.366 62.300 -0.264 0.000 0.885 169 V CB 1.921 33.515 31.823 -0.381 0.000 0.999 169 V HN 0.169 nan 8.190 nan 0.000 0.424 170 Q N 3.176 122.792 119.800 -0.307 0.000 2.339 170 Q HA 0.439 4.783 4.340 0.007 0.000 0.268 170 Q C -0.227 175.598 176.000 -0.293 0.000 1.027 170 Q CA -0.645 54.945 55.803 -0.355 0.000 0.759 170 Q CB 1.709 30.321 28.738 -0.211 0.000 1.244 170 Q HN 0.702 nan 8.270 nan 0.000 0.464 171 F N 1.846 121.602 119.950 -0.323 0.000 2.269 171 F HA -0.181 4.350 4.527 0.007 0.000 0.301 171 F C 2.128 177.605 175.800 -0.540 0.000 1.082 171 F CA 1.078 58.752 58.000 -0.544 0.000 1.360 171 F CB -0.399 37.969 39.000 -1.053 0.000 1.041 171 F HN 0.525 nan 8.300 nan 0.000 0.512 172 K N -0.038 120.261 120.400 -0.168 0.000 2.209 172 K HA -0.179 4.146 4.320 0.007 0.000 0.204 172 K C 1.229 177.824 176.600 -0.009 0.000 1.048 172 K CA 1.816 58.123 56.287 0.032 0.000 0.940 172 K CB -0.445 32.206 32.500 0.252 0.000 0.729 172 K HN 0.088 nan 8.250 nan 0.000 0.451 173 D N 1.787 122.163 120.400 -0.039 0.000 2.097 173 D HA -0.142 4.502 4.640 0.007 0.000 0.195 173 D C 1.489 177.720 176.300 -0.115 0.000 0.989 173 D CA 1.225 55.194 54.000 -0.051 0.000 0.827 173 D CB -0.263 40.521 40.800 -0.026 0.000 0.966 173 D HN 0.293 nan 8.370 nan 0.000 0.456 174 D N 0.262 120.601 120.400 -0.101 0.000 2.183 174 D HA -0.001 4.643 4.640 0.007 0.000 0.203 174 D C 2.014 177.992 176.300 -0.536 0.000 0.969 174 D CA 0.793 54.653 54.000 -0.234 0.000 0.842 174 D CB -0.168 40.684 40.800 0.087 0.000 0.957 174 D HN 0.088 nan 8.370 nan 0.000 0.484 175 A N 1.210 123.723 122.820 -0.513 0.000 1.908 175 A HA -0.234 4.090 4.320 0.007 0.000 0.218 175 A C 2.051 179.546 177.584 -0.147 0.000 1.181 175 A CA 1.534 53.366 52.037 -0.342 0.000 0.627 175 A CB -0.550 18.598 19.000 0.247 0.000 0.818 175 A HN 0.205 nan 8.150 nan 0.000 0.445 176 E N -0.818 119.317 120.200 -0.108 0.000 2.150 176 E HA -0.167 4.187 4.350 0.007 0.000 0.193 176 E C 2.082 178.585 176.600 -0.161 0.000 0.985 176 E CA 1.218 57.573 56.400 -0.076 0.000 0.814 176 E CB -0.064 29.605 29.700 -0.051 0.000 0.752 176 E HN 0.665 nan 8.360 nan 0.000 0.466 177 K N -0.212 119.996 120.400 -0.321 0.000 2.076 177 K HA -0.101 4.224 4.320 0.007 0.000 0.204 177 K C 1.169 177.494 176.600 -0.457 0.000 1.051 177 K CA 1.074 57.071 56.287 -0.484 0.000 0.949 177 K CB 0.191 32.203 32.500 -0.815 0.000 0.726 177 K HN 0.107 nan 8.250 nan 0.000 0.443 178 Y N -0.728 119.454 120.300 -0.197 0.000 2.498 178 Y HA 0.283 4.837 4.550 0.007 0.000 0.259 178 Y C 0.963 176.798 175.900 -0.108 0.000 1.086 178 Y CA -0.285 57.709 58.100 -0.177 0.000 1.287 178 Y CB 0.751 39.039 38.460 -0.286 0.000 1.146 178 Y HN -0.122 nan 8.280 nan 0.000 0.523 179 S N -0.401 115.320 115.700 0.034 0.000 2.648 179 S HA 0.354 4.828 4.470 0.007 0.000 0.305 179 S C 0.576 175.231 174.600 0.092 0.000 1.094 179 S CA -0.685 57.575 58.200 0.100 0.000 0.983 179 S CB 1.291 64.596 63.200 0.174 0.000 1.101 179 S HN 0.197 nan 8.310 nan 0.000 0.514 180 K N 1.093 121.559 120.400 0.109 0.000 2.426 180 K HA 0.210 4.535 4.320 0.007 0.000 0.193 180 K C 0.224 176.894 176.600 0.115 0.000 1.028 180 K CA 0.339 56.682 56.287 0.093 0.000 1.047 180 K CB -0.019 32.528 32.500 0.078 0.000 0.821 180 K HN 0.438 nan 8.250 nan 0.000 0.513 181 N N 0.441 119.240 118.700 0.165 0.000 2.380 181 N HA 0.203 4.947 4.740 0.007 0.000 0.290 181 N C -0.534 175.151 175.510 0.292 0.000 1.236 181 N CA -0.594 52.572 53.050 0.193 0.000 0.780 181 N CB 1.662 40.264 38.487 0.192 0.000 1.438 181 N HN -0.166 nan 8.380 nan 0.000 0.491 182 K N 0.856 121.409 120.400 0.255 0.000 2.570 182 K HA 0.250 4.574 4.320 0.007 0.000 0.210 182 K C -0.714 175.896 176.600 0.017 0.000 1.048 182 K CA -0.017 56.465 56.287 0.325 0.000 1.167 182 K CB 0.346 32.991 32.500 0.241 0.000 0.892 182 K HN 0.223 nan 8.250 nan 0.000 0.480 183 V N 1.690 121.688 119.914 0.140 0.000 2.417 183 V HA 0.464 4.588 4.120 0.007 0.000 0.291 183 V C -0.712 175.499 176.094 0.195 0.000 1.024 183 V CA -0.890 61.398 62.300 -0.020 0.000 0.861 183 V CB 0.344 32.165 31.823 -0.003 0.000 0.985 183 V HN 0.383 nan 8.190 nan 0.000 0.436 184 W N 2.650 124.038 121.300 0.146 0.000 3.003 184 W HA 0.844 5.509 4.660 0.007 0.000 0.362 184 W C -1.121 175.362 176.519 -0.059 0.000 1.213 184 W CA -1.041 56.250 57.345 -0.091 0.000 1.157 184 W CB 1.134 30.325 29.460 -0.448 0.000 1.493 184 W HN 0.392 nan 8.180 nan 0.000 0.589 185 E N 0.947 121.217 120.200 0.117 0.000 2.256 185 E HA 0.503 4.857 4.350 0.007 0.000 0.268 185 E C -1.491 175.038 176.600 -0.118 0.000 0.877 185 E CA -1.132 55.268 56.400 0.000 0.000 0.757 185 E CB 2.912 32.577 29.700 -0.059 0.000 1.183 185 E HN 0.282 nan 8.360 nan 0.000 0.418 186 V N 3.493 123.319 119.914 -0.146 0.000 2.394 186 V HA 0.233 4.358 4.120 0.007 0.000 0.282 186 V C -0.343 175.585 176.094 -0.276 0.000 1.031 186 V CA -0.672 61.512 62.300 -0.193 0.000 0.881 186 V CB 0.991 32.790 31.823 -0.039 0.000 0.982 186 V HN 0.650 nan 8.190 nan 0.000 0.451 187 H N 4.054 123.081 119.070 -0.072 0.000 2.638 187 H HA 0.540 5.100 4.556 0.007 0.000 0.317 187 H C 0.256 175.597 175.328 0.022 0.000 1.006 187 H CA -0.262 55.773 56.048 -0.022 0.000 1.222 187 H CB 2.000 31.734 29.762 -0.047 0.000 1.419 187 H HN 0.716 nan 8.280 nan 0.000 0.489 188 A N 2.269 125.178 122.820 0.149 0.000 2.571 188 A HA 0.454 4.779 4.320 0.007 0.000 0.274 188 A C 0.986 178.675 177.584 0.176 0.000 1.196 188 A CA -0.011 52.146 52.037 0.199 0.000 0.957 188 A CB 0.374 19.499 19.000 0.208 0.000 1.150 188 A HN 0.825 nan 8.150 nan 0.000 0.539 189 G N -1.592 107.282 108.800 0.123 0.000 2.403 189 G HA2 0.453 4.417 3.960 0.007 0.000 0.393 189 G HA3 0.453 4.417 3.960 0.007 0.000 0.393 189 G C 0.954 175.877 174.900 0.038 0.000 1.106 189 G CA 0.457 45.596 45.100 0.066 0.000 1.305 189 G HN 1.958 nan 8.290 nan 0.000 0.628 190 G N -0.154 108.678 108.800 0.054 0.000 2.258 190 G HA2 -0.163 3.802 3.960 0.007 0.000 0.233 190 G HA3 -0.163 3.802 3.960 0.007 0.000 0.233 190 G C 0.374 175.299 174.900 0.043 0.000 1.006 190 G CA 1.285 46.408 45.100 0.038 0.000 0.620 190 G HN 1.355 nan 8.290 nan 0.000 0.511 191 Q N -0.490 119.338 119.800 0.046 0.000 2.484 191 Q HA 0.691 5.035 4.340 0.007 0.000 0.285 191 Q C -1.321 174.678 176.000 -0.001 0.000 1.097 191 Q CA -0.692 55.127 55.803 0.027 0.000 0.802 191 Q CB 2.926 31.674 28.738 0.017 0.000 1.444 191 Q HN 0.479 nan 8.270 nan 0.000 0.429 192 V N 3.332 123.214 119.914 -0.053 0.000 2.513 192 V HA 0.548 4.672 4.120 0.007 0.000 0.299 192 V C -0.931 175.104 176.094 -0.097 0.000 1.035 192 V CA -0.567 61.627 62.300 -0.176 0.000 0.889 192 V CB 1.580 33.246 31.823 -0.261 0.000 0.988 192 V HN 0.660 nan 8.190 nan 0.000 0.440 193 I N 7.364 127.887 120.570 -0.079 0.000 2.339 193 I HA 0.432 4.606 4.170 0.007 0.000 0.290 193 I C -0.364 175.783 176.117 0.050 0.000 0.994 193 I CA -0.339 60.973 61.300 0.020 0.000 1.191 193 I CB 1.450 39.524 38.000 0.123 0.000 1.343 193 I HN 0.384 nan 8.210 nan 0.000 0.458 194 L N 4.838 126.041 121.223 -0.032 0.000 2.331 194 L HA 0.463 4.808 4.340 0.007 0.000 0.268 194 L C 0.086 176.694 176.870 -0.437 0.000 1.015 194 L CA -0.846 53.921 54.840 -0.121 0.000 0.807 194 L CB 1.886 43.861 42.059 -0.140 0.000 1.293 194 L HN 0.620 nan 8.230 nan 0.000 0.451 195 C N 3.186 122.084 119.300 -0.671 0.000 2.592 195 C HA 0.104 4.568 4.460 0.007 0.000 0.408 195 C C -0.580 173.966 174.990 -0.740 0.000 1.436 195 C CA -0.926 57.347 59.018 -1.240 0.000 1.595 195 C CB -0.337 26.964 27.740 -0.731 0.000 2.487 195 C HN 0.596 nan 8.230 nan 0.000 0.610 196 P HA 0.087 nan 4.420 nan 0.000 0.245 196 P C 0.394 177.558 177.300 -0.227 0.000 1.206 196 P CA 0.723 63.608 63.100 -0.358 0.000 0.781 196 P CB -0.032 31.507 31.700 -0.267 0.000 0.994 197 T N -3.642 110.765 114.554 -0.247 0.000 2.927 197 T HA 0.506 4.860 4.350 0.007 0.000 0.286 197 T C 0.096 174.720 174.700 -0.126 0.000 1.040 197 T CA -0.574 61.450 62.100 -0.126 0.000 1.010 197 T CB 1.050 69.882 68.868 -0.060 0.000 1.177 197 T HN -0.202 nan 8.240 nan 0.000 0.546 198 S N 0.248 115.916 115.700 -0.053 0.000 2.572 198 S HA 0.480 4.954 4.470 0.007 0.000 0.279 198 S C -0.249 174.269 174.600 -0.136 0.000 1.341 198 S CA -0.690 57.440 58.200 -0.116 0.000 1.043 198 S CB 0.520 63.697 63.200 -0.038 0.000 0.887 198 S HN 0.635 nan 8.310 nan 0.000 0.516 199 V N 3.381 123.067 119.914 -0.381 0.000 2.604 199 V HA 0.624 4.748 4.120 0.007 0.000 0.305 199 V C -0.835 174.920 176.094 -0.565 0.000 1.043 199 V CA -0.489 61.646 62.300 -0.276 0.000 0.888 199 V CB 1.129 32.832 31.823 -0.200 0.000 0.995 199 V HN 0.780 nan 8.190 nan 0.000 0.429 200 F N 0.000 119.934 119.950 -0.026 0.000 2.286 200 F HA 0.000 4.531 4.527 0.007 0.000 0.279 200 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 200 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574