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 1n3s_1_J DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHSFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 S N -0.856 114.845 115.700 0.002 0.000 4.476 2 S HA 0.234 4.704 4.470 -0.000 0.000 0.193 2 S C 0.365 174.968 174.600 0.004 0.000 1.131 2 S CA -0.062 58.140 58.200 0.003 0.000 1.198 2 S CB 0.261 63.459 63.200 -0.002 0.000 1.566 2 S HN 0.402 nan 8.310 nan 0.000 0.507 3 L N 0.243 121.461 121.223 -0.009 0.000 2.777 3 L HA 0.745 5.085 4.340 -0.000 0.000 0.241 3 L C -0.265 176.599 176.870 -0.010 0.000 1.854 3 L CA -0.365 54.469 54.840 -0.011 0.000 2.070 3 L CB 1.531 43.561 42.059 -0.048 0.000 2.441 3 L HN 0.321 nan 8.230 nan 0.000 0.587 4 S N -1.594 114.088 115.700 -0.031 0.000 2.546 4 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 4 S C 0.142 174.703 174.600 -0.066 0.000 1.121 4 S CA -0.662 57.522 58.200 -0.028 0.000 0.887 4 S CB 2.017 65.223 63.200 0.010 0.000 1.094 4 S HN 0.462 nan 8.310 nan 0.000 0.474 5 K N 1.609 121.983 120.400 -0.044 0.000 2.025 5 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 5 K C 1.304 177.860 176.600 -0.074 0.000 1.049 5 K CA 1.802 58.057 56.287 -0.052 0.000 0.933 5 K CB -0.139 32.346 32.500 -0.026 0.000 0.714 5 K HN 0.601 nan 8.250 nan 0.000 0.438 6 E N 0.721 120.888 120.200 -0.056 0.000 2.150 6 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 6 E C 1.797 178.233 176.600 -0.273 0.000 0.985 6 E CA 1.097 57.460 56.400 -0.061 0.000 0.814 6 E CB -0.180 29.562 29.700 0.070 0.000 0.752 6 E HN 0.306 nan 8.360 nan 0.000 0.466 7 A N 1.113 123.685 122.820 -0.412 0.000 1.969 7 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 7 A C 2.339 179.654 177.584 -0.449 0.000 1.169 7 A CA 1.500 53.082 52.037 -0.759 0.000 0.635 7 A CB -0.659 18.098 19.000 -0.406 0.000 0.810 7 A HN 0.285 nan 8.150 nan 0.000 0.445 8 A N 0.520 123.170 122.820 -0.283 0.000 1.873 8 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 8 A C 2.132 179.624 177.584 -0.153 0.000 1.186 8 A CA 1.451 53.357 52.037 -0.218 0.000 0.616 8 A CB -0.786 18.125 19.000 -0.149 0.000 0.823 8 A HN 0.635 nan 8.150 nan 0.000 0.442 9 L N -1.051 120.097 121.223 -0.126 0.000 2.083 9 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 9 L C 2.270 179.106 176.870 -0.058 0.000 1.083 9 L CA 1.070 55.866 54.840 -0.074 0.000 0.752 9 L CB -1.195 40.836 42.059 -0.047 0.000 0.899 9 L HN 0.120 nan 8.230 nan 0.000 0.433 10 V N 0.112 119.976 119.914 -0.083 0.000 2.307 10 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 10 V C 2.643 178.772 176.094 0.058 0.000 1.045 10 V CA 2.273 64.585 62.300 0.021 0.000 1.024 10 V CB -0.766 31.074 31.823 0.029 0.000 0.651 10 V HN 0.526 nan 8.190 nan 0.000 0.449 11 H N 0.584 119.542 119.070 -0.186 0.000 2.352 11 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 11 H C 2.306 177.543 175.328 -0.151 0.000 1.097 11 H CA 2.217 58.087 56.048 -0.297 0.000 1.311 11 H CB 0.100 29.382 29.762 -0.799 0.000 1.377 11 H HN 0.558 nan 8.280 nan 0.000 0.504 12 E N -0.316 119.846 120.200 -0.063 0.000 2.107 12 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 12 E C 2.363 178.920 176.600 -0.071 0.000 0.982 12 E CA 0.614 56.975 56.400 -0.064 0.000 0.809 12 E CB -0.071 29.608 29.700 -0.035 0.000 0.756 12 E HN 0.583 nan 8.360 nan 0.000 0.459 13 A N 1.349 124.139 122.820 -0.050 0.000 1.969 13 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 13 A C 2.176 179.733 177.584 -0.046 0.000 1.169 13 A CA 0.908 52.924 52.037 -0.035 0.000 0.635 13 A CB -0.427 18.566 19.000 -0.013 0.000 0.810 13 A HN 0.111 nan 8.150 nan 0.000 0.445 14 L N -0.881 120.305 121.223 -0.061 0.000 2.131 14 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 14 L C 2.370 179.176 176.870 -0.107 0.000 1.087 14 L CA 0.564 55.363 54.840 -0.069 0.000 0.767 14 L CB -0.365 41.682 42.059 -0.021 0.000 0.917 14 L HN 0.205 nan 8.230 nan 0.000 0.441 15 V N 0.213 120.024 119.914 -0.172 0.000 2.515 15 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 15 V C 2.567 178.612 176.094 -0.082 0.000 1.058 15 V CA 1.617 63.827 62.300 -0.151 0.000 1.064 15 V CB -0.711 31.002 31.823 -0.183 0.000 0.675 15 V HN 0.452 nan 8.190 nan 0.000 0.461 16 A N -0.508 122.271 122.820 -0.068 0.000 2.206 16 A HA -0.038 4.282 4.320 -0.000 0.000 0.211 16 A C 2.183 179.745 177.584 -0.037 0.000 1.158 16 A CA 0.962 52.973 52.037 -0.044 0.000 0.761 16 A CB -0.277 18.701 19.000 -0.036 0.000 0.801 16 A HN 0.431 nan 8.150 nan 0.000 0.473 17 R N -1.722 118.752 120.500 -0.043 0.000 2.437 17 R HA 0.275 4.615 4.340 -0.000 0.000 0.257 17 R C 1.079 177.358 176.300 -0.036 0.000 0.927 17 R CA 0.743 56.822 56.100 -0.036 0.000 1.078 17 R CB 0.231 30.508 30.300 -0.038 0.000 1.161 17 R HN 0.578 nan 8.270 nan 0.000 0.529 18 G N 0.869 109.644 108.800 -0.041 0.000 2.249 18 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 18 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 18 G C 0.387 175.268 174.900 -0.032 0.000 1.036 18 G CA 0.479 45.558 45.100 -0.035 0.000 0.824 18 G HN 0.355 nan 8.290 nan 0.000 0.504 19 L N -0.700 120.499 121.223 -0.040 0.000 2.640 19 L HA 0.248 4.588 4.340 -0.000 0.000 0.230 19 L C 0.937 177.800 176.870 -0.012 0.000 1.123 19 L CA -0.230 54.590 54.840 -0.033 0.000 0.900 19 L CB 0.156 42.184 42.059 -0.052 0.000 1.146 19 L HN 0.119 nan 8.230 nan 0.000 0.484 20 E N 1.189 121.379 120.200 -0.018 0.000 2.316 20 E HA 0.082 4.432 4.350 -0.000 0.000 0.275 20 E C -0.095 176.525 176.600 0.033 0.000 1.029 20 E CA 0.016 56.429 56.400 0.023 0.000 0.871 20 E CB 1.035 30.709 29.700 -0.043 0.000 1.022 20 E HN -0.032 nan 8.360 nan 0.000 0.418 21 T N 6.276 120.867 114.554 0.063 0.000 2.778 21 T HA 0.025 4.375 4.350 -0.000 0.000 0.282 21 T C -2.187 172.517 174.700 0.006 0.000 0.983 21 T CA -0.656 61.455 62.100 0.019 0.000 1.193 21 T CB -0.152 68.714 68.868 -0.002 0.000 0.938 21 T HN 0.122 nan 8.240 nan 0.000 0.523 22 P HA 0.056 nan 4.420 nan 0.000 0.235 22 P C -0.843 176.444 177.300 -0.021 0.000 1.080 22 P CA 0.055 63.145 63.100 -0.017 0.000 1.096 22 P CB -0.025 31.657 31.700 -0.029 0.000 1.085 23 L N 3.405 124.627 121.223 -0.001 0.000 2.322 23 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 23 L C 0.622 177.492 176.870 0.000 0.000 1.014 23 L CA -0.447 54.394 54.840 0.000 0.000 0.815 23 L CB 1.569 43.646 42.059 0.031 0.000 1.247 23 L HN 0.155 nan 8.230 nan 0.000 0.421 24 R N 3.966 124.459 120.500 -0.012 0.000 2.254 24 R HA 0.431 4.771 4.340 -0.000 0.000 0.318 24 R C -2.183 174.107 176.300 -0.017 0.000 1.031 24 R CA -1.498 54.593 56.100 -0.015 0.000 0.905 24 R CB 0.878 31.165 30.300 -0.023 0.000 1.050 24 R HN 0.398 nan 8.270 nan 0.000 0.456 25 P HA -0.014 nan 4.420 nan 0.000 0.259 25 P C -2.107 175.162 177.300 -0.052 0.000 1.163 25 P CA -0.576 62.510 63.100 -0.022 0.000 0.760 25 P CB 0.374 32.063 31.700 -0.018 0.000 0.762 26 P HA -0.144 nan 4.420 nan 0.000 0.223 26 P C 0.842 178.023 177.300 -0.198 0.000 1.144 26 P CA 0.607 63.644 63.100 -0.105 0.000 0.783 26 P CB 0.073 31.737 31.700 -0.059 0.000 0.771 27 V N -2.657 117.180 119.914 -0.128 0.000 0.657 27 V HA -0.344 3.776 4.120 -0.000 0.000 0.092 27 V C 0.823 176.880 176.094 -0.061 0.000 1.242 27 V CA 2.412 64.648 62.300 -0.106 0.000 3.205 27 V CB -2.308 29.443 31.823 -0.120 0.000 0.430 27 V HN 0.493 nan 8.190 nan 0.000 0.421 28 H N 1.076 120.155 119.070 0.015 0.000 2.499 28 H HA 0.749 5.305 4.556 -0.000 0.000 0.340 28 H C -0.440 174.899 175.328 0.019 0.000 1.148 28 H CA -0.899 55.159 56.048 0.015 0.000 1.215 28 H CB 0.751 30.522 29.762 0.015 0.000 1.529 28 H HN 0.561 nan 8.280 nan 0.000 0.510 29 E N 3.160 123.466 120.200 0.177 0.000 1.861 29 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 29 E C -0.309 176.395 176.600 0.173 0.000 1.137 29 E CA -0.310 56.165 56.400 0.126 0.000 0.944 29 E CB 0.436 30.180 29.700 0.074 0.000 1.092 29 E HN 0.563 nan 8.360 nan 0.000 0.420 30 M N 2.516 122.255 119.600 0.232 0.000 2.238 30 M HA 0.021 4.501 4.480 -0.000 0.000 0.347 30 M C 0.014 176.379 176.300 0.108 0.000 1.173 30 M CA -0.248 55.167 55.300 0.193 0.000 1.147 30 M CB 0.571 33.313 32.600 0.237 0.000 1.547 30 M HN 0.197 nan 8.290 nan 0.000 0.455 31 D N 3.270 123.718 120.400 0.079 0.000 2.531 31 D HA -0.081 4.559 4.640 -0.000 0.000 0.239 31 D C 0.731 177.069 176.300 0.064 0.000 1.144 31 D CA 0.685 54.721 54.000 0.060 0.000 0.869 31 D CB 0.542 41.369 40.800 0.045 0.000 1.160 31 D HN 0.750 nan 8.370 nan 0.000 0.484 32 N N 2.467 121.202 118.700 0.059 0.000 2.205 32 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 32 N C 0.907 176.455 175.510 0.062 0.000 1.015 32 N CA 1.304 54.391 53.050 0.060 0.000 0.862 32 N CB 0.186 38.704 38.487 0.052 0.000 0.986 32 N HN 0.500 nan 8.380 nan 0.000 0.429 33 E N -1.721 118.512 120.200 0.056 0.000 2.285 33 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 33 E C 1.449 178.085 176.600 0.060 0.000 0.997 33 E CA 1.001 57.436 56.400 0.058 0.000 0.845 33 E CB 0.121 29.849 29.700 0.047 0.000 0.782 33 E HN 0.304 nan 8.360 nan 0.000 0.491 34 T N 0.285 114.874 114.554 0.058 0.000 3.009 34 T HA 0.047 4.397 4.350 -0.000 0.000 0.258 34 T C 1.662 176.406 174.700 0.073 0.000 1.063 34 T CA 0.299 62.433 62.100 0.057 0.000 1.139 34 T CB 0.054 68.952 68.868 0.050 0.000 0.890 34 T HN 0.067 nan 8.240 nan 0.000 0.471 35 R N 1.416 121.967 120.500 0.085 0.000 2.081 35 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 35 R C 2.403 178.771 176.300 0.114 0.000 1.131 35 R CA 1.072 57.234 56.100 0.102 0.000 0.960 35 R CB -0.146 30.215 30.300 0.101 0.000 0.856 35 R HN 0.372 nan 8.270 nan 0.000 0.436 36 K N 0.145 120.607 120.400 0.104 0.000 2.097 36 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 36 K C 2.208 178.878 176.600 0.118 0.000 1.050 36 K CA 1.384 57.738 56.287 0.111 0.000 0.938 36 K CB 0.013 32.574 32.500 0.102 0.000 0.718 36 K HN 0.025 nan 8.250 nan 0.000 0.442 37 S N 1.504 117.261 115.700 0.095 0.000 2.383 37 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 37 S C 1.934 176.564 174.600 0.049 0.000 1.026 37 S CA 0.952 59.194 58.200 0.070 0.000 0.981 37 S CB -0.126 63.100 63.200 0.043 0.000 0.818 37 S HN 0.178 nan 8.310 nan 0.000 0.472 38 L N 0.635 121.893 121.223 0.059 0.000 2.131 38 L HA 0.069 4.409 4.340 -0.000 0.000 0.206 38 L C 2.101 179.032 176.870 0.101 0.000 1.087 38 L CA 0.870 55.731 54.840 0.035 0.000 0.767 38 L CB -0.399 41.705 42.059 0.075 0.000 0.917 38 L HN 0.273 nan 8.230 nan 0.000 0.441 39 I N -0.186 120.491 120.570 0.178 0.000 2.315 39 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 39 I C 2.749 178.984 176.117 0.198 0.000 1.117 39 I CA 1.019 62.467 61.300 0.247 0.000 1.404 39 I CB -0.365 37.786 38.000 0.252 0.000 1.071 39 I HN 0.181 nan 8.210 nan 0.000 0.419 40 A N 0.894 123.794 122.820 0.134 0.000 1.902 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 40 A C 2.437 180.064 177.584 0.072 0.000 1.181 40 A CA 1.814 53.913 52.037 0.104 0.000 0.623 40 A CB -1.376 17.692 19.000 0.113 0.000 0.818 40 A HN 0.443 nan 8.150 nan 0.000 0.443 41 G N -1.496 107.319 108.800 0.024 0.000 2.418 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 41 G C 1.534 176.409 174.900 -0.042 0.000 1.158 41 G CA 1.095 46.167 45.100 -0.047 0.000 0.771 41 G HN 0.634 nan 8.290 nan 0.000 0.545 42 H N -0.396 118.709 119.070 0.059 0.000 2.423 42 H HA 0.088 4.644 4.556 -0.000 0.000 0.297 42 H C 2.630 177.995 175.328 0.061 0.000 1.075 42 H CA 0.994 57.077 56.048 0.058 0.000 1.342 42 H CB 0.024 29.827 29.762 0.068 0.000 1.395 42 H HN 0.201 nan 8.280 nan 0.000 0.530 43 M N -0.056 119.659 119.600 0.190 0.000 2.254 43 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 43 M C 2.068 178.419 176.300 0.085 0.000 1.066 43 M CA 0.863 56.241 55.300 0.130 0.000 1.123 43 M CB -0.904 31.762 32.600 0.110 0.000 1.388 43 M HN 0.103 nan 8.290 nan 0.000 0.425 44 T N 0.488 115.084 114.554 0.070 0.000 2.788 44 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 44 T C 1.716 176.442 174.700 0.044 0.000 1.044 44 T CA 1.038 63.165 62.100 0.044 0.000 1.139 44 T CB -0.026 68.858 68.868 0.027 0.000 0.867 44 T HN 0.350 nan 8.240 nan 0.000 0.454 45 E N 0.976 121.212 120.200 0.060 0.000 2.047 45 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 45 E C 2.311 178.948 176.600 0.061 0.000 0.987 45 E CA 0.739 57.176 56.400 0.062 0.000 0.799 45 E CB -0.350 29.405 29.700 0.092 0.000 0.752 45 E HN 0.501 nan 8.360 nan 0.000 0.449 46 I N 0.867 121.481 120.570 0.073 0.000 2.208 46 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 46 I C 2.592 178.735 176.117 0.043 0.000 1.097 46 I CA 1.176 62.512 61.300 0.059 0.000 1.363 46 I CB -0.236 37.805 38.000 0.068 0.000 1.051 46 I HN 0.067 nan 8.210 nan 0.000 0.413 47 M N -0.508 119.117 119.600 0.042 0.000 2.296 47 M HA -0.207 4.273 4.480 -0.000 0.000 0.265 47 M C 2.234 178.549 176.300 0.025 0.000 1.064 47 M CA 1.597 56.915 55.300 0.030 0.000 1.109 47 M CB -0.246 32.370 32.600 0.027 0.000 1.396 47 M HN 0.231 nan 8.290 nan 0.000 0.430 48 Q N 0.245 120.061 119.800 0.026 0.000 2.123 48 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 48 Q C 1.757 177.769 176.000 0.020 0.000 0.966 48 Q CA 1.001 56.817 55.803 0.021 0.000 0.845 48 Q CB -0.014 28.737 28.738 0.021 0.000 0.907 48 Q HN 0.525 nan 8.270 nan 0.000 0.439 49 L N 0.193 121.430 121.223 0.024 0.000 2.610 49 L HA -0.025 4.315 4.340 -0.000 0.000 0.232 49 L C 1.400 178.282 176.870 0.019 0.000 1.149 49 L CA 0.353 55.206 54.840 0.022 0.000 0.872 49 L CB 0.058 42.132 42.059 0.025 0.000 0.992 49 L HN 0.202 nan 8.230 nan 0.000 0.447 50 L N -0.766 120.469 121.223 0.019 0.000 2.693 50 L HA 0.205 4.544 4.340 -0.000 0.000 0.235 50 L C 0.206 177.084 176.870 0.014 0.000 1.127 50 L CA -0.163 54.688 54.840 0.017 0.000 0.914 50 L CB 0.078 42.148 42.059 0.019 0.000 1.193 50 L HN 0.285 nan 8.230 nan 0.000 0.502 51 N N 1.060 119.768 118.700 0.014 0.000 2.758 51 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 51 N C -0.570 174.946 175.510 0.010 0.000 1.076 51 N CA 0.769 53.826 53.050 0.011 0.000 0.696 51 N CB -1.578 36.915 38.487 0.010 0.000 0.979 51 N HN 0.288 nan 8.380 nan 0.000 0.550 52 L N 0.148 121.378 121.223 0.011 0.000 2.307 52 L HA 0.310 4.650 4.340 -0.000 0.000 0.282 52 L C 0.968 177.843 176.870 0.008 0.000 1.051 52 L CA -0.637 54.209 54.840 0.009 0.000 0.804 52 L CB 1.268 43.333 42.059 0.011 0.000 1.197 52 L HN 0.005 nan 8.230 nan 0.000 0.431 53 D N 3.508 123.912 120.400 0.006 0.000 2.344 53 D HA 0.092 4.732 4.640 -0.000 0.000 0.253 53 D C 0.756 177.059 176.300 0.005 0.000 1.255 53 D CA -0.060 53.943 54.000 0.005 0.000 0.894 53 D CB 1.119 41.921 40.800 0.003 0.000 1.067 53 D HN 0.482 nan 8.370 nan 0.000 0.492 54 L N 3.300 124.526 121.223 0.005 0.000 2.554 54 L HA 0.017 4.357 4.340 -0.000 0.000 0.226 54 L C 2.330 179.201 176.870 0.002 0.000 1.137 54 L CA 0.186 55.029 54.840 0.005 0.000 0.863 54 L CB -0.007 42.056 42.059 0.007 0.000 0.985 54 L HN 0.393 nan 8.230 nan 0.000 0.451 55 A N -0.927 121.893 122.820 0.001 0.000 2.169 55 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 55 A C 0.719 178.302 177.584 -0.001 0.000 1.153 55 A CA 0.169 52.206 52.037 -0.000 0.000 0.756 55 A CB -0.377 18.623 19.000 -0.000 0.000 0.813 55 A HN 0.319 nan 8.150 nan 0.000 0.471 56 D N 0.536 120.936 120.400 -0.000 0.000 2.351 56 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 56 D C 1.076 177.375 176.300 -0.001 0.000 1.137 56 D CA 0.152 54.152 54.000 -0.001 0.000 0.879 56 D CB 0.663 41.463 40.800 -0.000 0.000 1.181 56 D HN 0.370 nan 8.370 nan 0.000 0.448 57 D N 1.775 122.174 120.400 -0.002 0.000 2.354 57 D HA -0.187 4.453 4.640 -0.000 0.000 0.216 57 D C 1.026 177.325 176.300 -0.001 0.000 0.970 57 D CA 0.585 54.583 54.000 -0.002 0.000 0.905 57 D CB 0.261 41.059 40.800 -0.003 0.000 0.903 57 D HN 0.227 nan 8.370 nan 0.000 0.508 58 S N -0.433 115.266 115.700 -0.002 0.000 2.444 58 S HA 0.111 4.581 4.470 -0.000 0.000 0.223 58 S C 2.026 176.625 174.600 -0.001 0.000 1.054 58 S CA -0.318 57.881 58.200 -0.003 0.000 0.947 58 S CB -0.144 63.053 63.200 -0.005 0.000 0.850 58 S HN 0.208 nan 8.310 nan 0.000 0.527 59 L N 1.416 122.638 121.223 -0.000 0.000 2.465 59 L HA 0.102 4.442 4.340 -0.000 0.000 0.224 59 L C 2.435 179.309 176.870 0.007 0.000 1.145 59 L CA 0.545 55.386 54.840 0.002 0.000 0.834 59 L CB -0.291 41.770 42.059 0.002 0.000 0.944 59 L HN 0.467 nan 8.230 nan 0.000 0.451 60 M N -0.499 119.105 119.600 0.006 0.000 2.117 60 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 60 M C 1.778 178.090 176.300 0.019 0.000 1.065 60 M CA 1.699 57.004 55.300 0.008 0.000 1.114 60 M CB 0.119 32.720 32.600 0.002 0.000 1.361 60 M HN 0.109 nan 8.290 nan 0.000 0.408 61 E N -0.688 119.527 120.200 0.025 0.000 2.489 61 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 61 E C 1.708 178.343 176.600 0.058 0.000 1.057 61 E CA 0.590 57.024 56.400 0.056 0.000 0.866 61 E CB -0.004 29.728 29.700 0.054 0.000 0.916 61 E HN 0.523 nan 8.360 nan 0.000 0.500 62 T N 1.352 115.920 114.554 0.023 0.000 2.708 62 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 62 T C -0.862 173.836 174.700 -0.003 0.000 1.037 62 T CA 1.125 63.223 62.100 -0.003 0.000 1.146 62 T CB -0.952 67.909 68.868 -0.011 0.000 0.865 62 T HN 0.157 nan 8.240 nan 0.000 0.435 63 P HA -0.090 nan 4.420 nan 0.000 0.218 63 P C 1.146 178.479 177.300 0.055 0.000 1.149 63 P CA 1.048 64.172 63.100 0.039 0.000 0.817 63 P CB -0.027 31.706 31.700 0.056 0.000 0.785 64 H N -0.109 118.949 119.070 -0.020 0.000 2.389 64 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 64 H C 1.932 177.235 175.328 -0.042 0.000 1.081 64 H CA 1.598 57.634 56.048 -0.021 0.000 1.345 64 H CB -0.171 29.580 29.762 -0.018 0.000 1.393 64 H HN -0.080 nan 8.280 nan 0.000 0.520 65 R N -0.439 119.951 120.500 -0.183 0.000 2.090 65 R HA 0.013 4.352 4.340 -0.000 0.000 0.228 65 R C 2.430 178.574 176.300 -0.259 0.000 1.110 65 R CA 1.399 57.349 56.100 -0.249 0.000 0.973 65 R CB -0.039 30.171 30.300 -0.149 0.000 0.869 65 R HN 0.370 nan 8.270 nan 0.000 0.440 66 I N 0.445 120.875 120.570 -0.233 0.000 2.394 66 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 66 I C 2.504 178.391 176.117 -0.385 0.000 1.136 66 I CA 0.963 62.042 61.300 -0.368 0.000 1.425 66 I CB -0.318 37.508 38.000 -0.291 0.000 1.079 66 I HN 0.178 nan 8.210 nan 0.000 0.425 67 A N 0.555 123.276 122.820 -0.165 0.000 1.873 67 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 67 A C 2.398 179.942 177.584 -0.066 0.000 1.186 67 A CA 1.371 53.394 52.037 -0.024 0.000 0.616 67 A CB -0.421 18.603 19.000 0.041 0.000 0.823 67 A HN 0.201 nan 8.150 nan 0.000 0.442 68 K N -0.901 119.388 120.400 -0.185 0.000 2.209 68 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 68 K C 2.027 178.530 176.600 -0.162 0.000 1.048 68 K CA 1.407 57.584 56.287 -0.182 0.000 0.940 68 K CB -0.220 32.102 32.500 -0.298 0.000 0.729 68 K HN 0.610 nan 8.250 nan 0.000 0.451 69 M N -0.443 119.015 119.600 -0.237 0.000 2.099 69 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 69 M C 1.572 177.717 176.300 -0.258 0.000 1.067 69 M CA 1.532 56.660 55.300 -0.287 0.000 1.124 69 M CB -0.082 32.272 32.600 -0.411 0.000 1.353 69 M HN 0.032 nan 8.290 nan 0.000 0.410 70 Y N -0.314 119.831 120.300 -0.258 0.000 2.200 70 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 70 Y C 2.374 178.236 175.900 -0.064 0.000 1.137 70 Y CA 1.149 59.086 58.100 -0.272 0.000 1.163 70 Y CB -1.066 37.360 38.460 -0.056 0.000 0.988 70 Y HN 0.068 nan 8.280 nan 0.000 0.518 71 V N -0.463 119.535 119.914 0.139 0.000 2.500 71 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 71 V C 1.402 177.530 176.094 0.057 0.000 1.039 71 V CA 1.899 64.265 62.300 0.109 0.000 1.053 71 V CB -0.244 31.636 31.823 0.096 0.000 0.695 71 V HN 0.244 nan 8.190 nan 0.000 0.463 72 D N -0.937 119.468 120.400 0.009 0.000 2.388 72 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 72 D C 1.715 177.996 176.300 -0.031 0.000 1.035 72 D CA 0.416 54.411 54.000 -0.008 0.000 0.875 72 D CB 0.668 41.456 40.800 -0.020 0.000 0.984 72 D HN 0.541 nan 8.370 nan 0.000 0.508 73 E N 0.661 120.820 120.200 -0.068 0.000 2.225 73 E HA 0.137 4.487 4.350 -0.000 0.000 0.202 73 E C 2.176 178.711 176.600 -0.109 0.000 0.987 73 E CA -0.126 56.218 56.400 -0.094 0.000 1.010 73 E CB 0.088 29.712 29.700 -0.127 0.000 1.464 73 E HN 0.103 nan 8.360 nan 0.000 0.508 74 I N -1.011 119.440 120.570 -0.199 0.000 2.756 74 I HA -0.040 4.130 4.170 -0.000 0.000 0.262 74 I C 0.794 176.870 176.117 -0.067 0.000 1.225 74 I CA 1.113 62.277 61.300 -0.227 0.000 1.472 74 I CB 0.070 37.833 38.000 -0.395 0.000 1.094 74 I HN -0.045 nan 8.210 nan 0.000 0.454 75 F N 1.740 121.641 119.950 -0.082 0.000 2.708 75 F HA 0.287 4.814 4.527 -0.000 0.000 0.300 75 F C 2.274 177.995 175.800 -0.131 0.000 1.118 75 F CA -0.765 57.162 58.000 -0.123 0.000 1.307 75 F CB -0.678 38.256 39.000 -0.109 0.000 0.986 75 F HN 0.167 nan 8.300 nan 0.000 0.522 76 S N -0.904 114.819 115.700 0.038 0.000 2.442 76 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 76 S C 2.206 176.729 174.600 -0.128 0.000 1.007 76 S CA 1.169 59.356 58.200 -0.022 0.000 0.965 76 S CB -0.708 62.479 63.200 -0.022 0.000 0.773 76 S HN 0.363 nan 8.310 nan 0.000 0.504 77 G N 0.830 109.441 108.800 -0.316 0.000 2.848 77 G HA2 0.232 4.192 3.960 -0.000 0.000 0.208 77 G HA3 0.232 4.192 3.960 -0.000 0.000 0.208 77 G C 1.116 175.564 174.900 -0.752 0.000 1.152 77 G CA 0.029 44.600 45.100 -0.881 0.000 0.789 77 G HN 0.539 nan 8.290 nan 0.000 0.531 78 L N -0.365 120.684 121.223 -0.289 0.000 2.492 78 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 78 L C 0.379 177.268 176.870 0.031 0.000 1.132 78 L CA 0.200 54.968 54.840 -0.119 0.000 0.850 78 L CB 0.249 42.263 42.059 -0.076 0.000 0.966 78 L HN 0.047 nan 8.230 nan 0.000 0.454 79 D N -1.180 119.240 120.400 0.034 0.000 2.349 79 D HA 0.070 4.710 4.640 -0.000 0.000 0.232 79 D C 0.131 176.584 176.300 0.255 0.000 1.071 79 D CA -0.481 53.607 54.000 0.147 0.000 0.832 79 D CB 1.284 42.144 40.800 0.101 0.000 1.086 79 D HN -0.019 nan 8.370 nan 0.000 0.504 80 Y N 1.808 122.233 120.300 0.208 0.000 2.632 80 Y HA 0.029 4.579 4.550 -0.000 0.000 0.301 80 Y C 2.099 178.061 175.900 0.104 0.000 1.172 80 Y CA 0.435 58.652 58.100 0.196 0.000 1.328 80 Y CB 0.201 38.662 38.460 0.001 0.000 1.016 80 Y HN 0.566 nan 8.280 nan 0.000 0.529 81 A N -0.430 122.513 122.820 0.206 0.000 2.123 81 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 81 A C 1.753 179.409 177.584 0.119 0.000 1.152 81 A CA 0.915 53.028 52.037 0.128 0.000 0.728 81 A CB -0.181 18.873 19.000 0.090 0.000 0.814 81 A HN 0.309 nan 8.150 nan 0.000 0.464 82 N N -1.060 117.738 118.700 0.163 0.000 2.336 82 N HA 0.094 4.834 4.740 -0.000 0.000 0.189 82 N C -0.269 175.302 175.510 0.101 0.000 1.113 82 N CA -0.108 53.028 53.050 0.142 0.000 0.858 82 N CB -0.136 38.449 38.487 0.163 0.000 0.970 82 N HN 0.476 nan 8.380 nan 0.000 0.471 83 F N 4.265 124.091 119.950 -0.206 0.000 2.538 83 F HA 0.127 4.654 4.527 -0.000 0.000 0.371 83 F C -1.538 174.082 175.800 -0.300 0.000 1.087 83 F CA -1.738 55.889 58.000 -0.622 0.000 1.250 83 F CB 0.442 39.024 39.000 -0.697 0.000 1.110 83 F HN -0.002 nan 8.300 nan 0.000 0.570 84 P HA -0.017 nan 4.420 nan 0.000 0.268 84 P C -1.321 175.896 177.300 -0.138 0.000 1.205 84 P CA -0.185 62.705 63.100 -0.350 0.000 0.771 84 P CB 0.495 31.931 31.700 -0.439 0.000 0.858 85 K N 3.120 123.490 120.400 -0.049 0.000 2.237 85 K HA 0.157 4.477 4.320 -0.000 0.000 0.283 85 K C 0.345 176.947 176.600 0.002 0.000 1.080 85 K CA -0.309 55.984 56.287 0.011 0.000 0.965 85 K CB -0.151 32.351 32.500 0.003 0.000 1.098 85 K HN 0.366 nan 8.250 nan 0.000 0.434 86 I N 3.416 124.012 120.570 0.044 0.000 2.533 86 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 86 I C 1.020 177.153 176.117 0.026 0.000 1.109 86 I CA 0.266 61.586 61.300 0.034 0.000 1.412 86 I CB 0.243 38.298 38.000 0.093 0.000 1.396 86 I HN 0.508 nan 8.210 nan 0.000 0.543 87 T N 5.823 120.385 114.554 0.013 0.000 2.815 87 T HA 0.712 5.062 4.350 -0.000 0.000 0.289 87 T C -0.610 174.101 174.700 0.019 0.000 1.000 87 T CA -0.779 61.330 62.100 0.016 0.000 0.958 87 T CB 0.967 69.843 68.868 0.012 0.000 0.944 87 T HN 0.332 nan 8.240 nan 0.000 0.442 88 L N 4.194 125.431 121.223 0.022 0.000 2.313 88 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 88 L C -0.187 176.702 176.870 0.031 0.000 1.013 88 L CA -1.134 53.723 54.840 0.027 0.000 0.816 88 L CB 1.694 43.768 42.059 0.025 0.000 1.236 88 L HN 0.588 nan 8.230 nan 0.000 0.419 89 I N 2.447 123.041 120.570 0.040 0.000 2.359 89 I HA 0.184 4.354 4.170 -0.000 0.000 0.294 89 I C 0.540 176.682 176.117 0.042 0.000 0.987 89 I CA -0.484 60.839 61.300 0.038 0.000 1.225 89 I CB 1.743 39.767 38.000 0.039 0.000 1.366 89 I HN 0.671 nan 8.210 nan 0.000 0.466 90 E N 5.250 125.470 120.200 0.033 0.000 2.465 90 E HA -0.107 4.243 4.350 -0.000 0.000 0.260 90 E C -0.017 176.604 176.600 0.035 0.000 0.980 90 E CA -0.169 56.251 56.400 0.032 0.000 0.927 90 E CB 0.508 30.222 29.700 0.024 0.000 0.934 90 E HN 0.364 nan 8.360 nan 0.000 0.459 91 N N 4.195 122.918 118.700 0.038 0.000 2.819 91 N HA -0.021 4.719 4.740 -0.000 0.000 0.284 91 N C 0.013 175.539 175.510 0.026 0.000 1.196 91 N CA 0.322 53.394 53.050 0.037 0.000 1.114 91 N CB 0.198 38.711 38.487 0.043 0.000 1.437 91 N HN 0.388 nan 8.380 nan 0.000 0.518 92 K N 1.316 121.730 120.400 0.022 0.000 2.365 92 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 92 K C 0.993 177.601 176.600 0.014 0.000 1.042 92 K CA 0.784 57.081 56.287 0.017 0.000 0.987 92 K CB 0.269 32.779 32.500 0.016 0.000 0.779 92 K HN 0.402 nan 8.250 nan 0.000 0.484 93 M N 0.344 119.953 119.600 0.016 0.000 2.541 93 M HA 0.071 4.551 4.480 -0.000 0.000 0.252 93 M C -0.128 176.178 176.300 0.009 0.000 1.125 93 M CA 0.605 55.912 55.300 0.012 0.000 1.091 93 M CB 0.042 32.649 32.600 0.012 0.000 1.420 93 M HN -0.171 nan 8.290 nan 0.000 0.486 94 K N -0.453 119.954 120.400 0.012 0.000 3.016 94 K HA -0.119 4.201 4.320 -0.000 0.000 0.262 94 K C -0.849 175.754 176.600 0.005 0.000 1.043 94 K CA 0.281 56.574 56.287 0.010 0.000 0.761 94 K CB -2.680 29.824 32.500 0.006 0.000 1.230 94 K HN 0.222 nan 8.250 nan 0.000 0.485 95 V N 2.386 122.303 119.914 0.005 0.000 2.441 95 V HA -0.077 4.043 4.120 -0.000 0.000 0.279 95 V C 1.180 177.267 176.094 -0.012 0.000 0.990 95 V CA 0.957 63.253 62.300 -0.006 0.000 1.116 95 V CB -0.010 31.807 31.823 -0.010 0.000 0.977 95 V HN 0.377 nan 8.190 nan 0.000 0.470 96 D N 3.010 123.399 120.400 -0.017 0.000 2.738 96 D HA 0.178 4.817 4.640 -0.000 0.000 0.246 96 D C 0.198 176.475 176.300 -0.039 0.000 1.270 96 D CA -0.319 53.667 54.000 -0.024 0.000 0.833 96 D CB 0.606 41.395 40.800 -0.020 0.000 1.040 96 D HN 0.468 nan 8.370 nan 0.000 0.487 97 E N 0.574 120.746 120.200 -0.046 0.000 2.320 97 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 97 E C 0.178 176.730 176.600 -0.081 0.000 0.923 97 E CA -0.905 55.464 56.400 -0.052 0.000 0.796 97 E CB 2.331 32.011 29.700 -0.034 0.000 1.262 97 E HN 0.312 nan 8.360 nan 0.000 0.428 98 M N -0.576 118.988 119.600 -0.061 0.000 2.274 98 M HA 0.560 5.040 4.480 -0.000 0.000 0.344 98 M C -0.765 175.478 176.300 -0.094 0.000 1.161 98 M CA -0.666 54.589 55.300 -0.075 0.000 1.126 98 M CB 1.012 33.635 32.600 0.038 0.000 1.522 98 M HN 0.008 nan 8.290 nan 0.000 0.461 99 V N 2.157 121.950 119.914 -0.203 0.000 2.448 99 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 99 V C -0.444 175.636 176.094 -0.024 0.000 1.025 99 V CA -0.438 61.762 62.300 -0.167 0.000 0.859 99 V CB 1.786 33.392 31.823 -0.362 0.000 0.988 99 V HN 1.025 nan 8.190 nan 0.000 0.431 100 T N 3.894 118.489 114.554 0.069 0.000 2.881 100 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 100 T C -0.556 174.223 174.700 0.131 0.000 0.990 100 T CA -0.408 61.776 62.100 0.140 0.000 0.976 100 T CB 1.654 70.636 68.868 0.190 0.000 0.970 100 T HN 0.326 nan 8.240 nan 0.000 0.438 101 V N 5.558 125.558 119.914 0.144 0.000 2.311 101 V HA 0.459 4.579 4.120 -0.000 0.000 0.275 101 V C 0.637 176.801 176.094 0.116 0.000 1.022 101 V CA -0.905 61.464 62.300 0.116 0.000 0.830 101 V CB 0.478 32.366 31.823 0.108 0.000 1.012 101 V HN 0.784 nan 8.190 nan 0.000 0.452 102 R N 2.300 122.863 120.500 0.105 0.000 2.700 102 R HA 0.503 4.843 4.340 -0.000 0.000 0.253 102 R C -0.554 175.785 176.300 0.065 0.000 1.091 102 R CA -0.660 55.498 56.100 0.097 0.000 1.104 102 R CB 0.533 30.910 30.300 0.128 0.000 1.202 102 R HN 0.493 nan 8.270 nan 0.000 0.532 103 D N 0.162 120.592 120.400 0.049 0.000 2.686 103 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 103 D C -0.404 175.908 176.300 0.019 0.000 1.160 103 D CA 1.016 55.030 54.000 0.024 0.000 0.645 103 D CB -1.185 39.622 40.800 0.012 0.000 1.039 103 D HN 0.460 nan 8.370 nan 0.000 0.423 104 I N 0.425 121.012 120.570 0.029 0.000 2.496 104 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 104 I C 1.160 177.286 176.117 0.016 0.000 1.080 104 I CA 0.040 61.355 61.300 0.025 0.000 1.404 104 I CB 0.783 38.805 38.000 0.037 0.000 1.403 104 I HN -0.184 nan 8.210 nan 0.000 0.539 105 T N 7.948 122.506 114.554 0.008 0.000 2.784 105 T HA 0.239 4.589 4.350 -0.000 0.000 0.291 105 T C -0.264 174.439 174.700 0.006 0.000 0.942 105 T CA 0.069 62.171 62.100 0.002 0.000 1.161 105 T CB 0.001 68.867 68.868 -0.005 0.000 0.885 105 T HN 0.314 nan 8.240 nan 0.000 0.534 106 L N 5.117 126.345 121.223 0.007 0.000 2.343 106 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 106 L C -0.062 176.809 176.870 0.001 0.000 0.996 106 L CA -0.503 54.343 54.840 0.009 0.000 0.831 106 L CB 1.447 43.516 42.059 0.017 0.000 1.232 106 L HN 0.695 nan 8.230 nan 0.000 0.413 107 T N 0.689 115.240 114.554 -0.005 0.000 2.833 107 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 107 T C -0.457 174.236 174.700 -0.013 0.000 1.015 107 T CA -0.506 61.587 62.100 -0.013 0.000 0.963 107 T CB 1.620 70.473 68.868 -0.025 0.000 0.955 107 T HN 0.498 nan 8.240 nan 0.000 0.449 108 S N 1.964 117.658 115.700 -0.010 0.000 2.851 108 S HA 0.894 5.364 4.470 -0.000 0.000 0.317 108 S C -1.034 173.576 174.600 0.016 0.000 1.144 108 S CA -0.625 57.576 58.200 0.001 0.000 0.862 108 S CB 1.688 64.885 63.200 -0.005 0.000 1.259 108 S HN 0.915 nan 8.310 nan 0.000 0.564 109 T N 0.894 115.476 114.554 0.047 0.000 2.971 109 T HA 0.319 4.669 4.350 -0.000 0.000 0.304 109 T C -0.652 174.115 174.700 0.111 0.000 1.038 109 T CA -0.450 61.701 62.100 0.086 0.000 1.007 109 T CB 0.880 69.835 68.868 0.145 0.000 1.055 109 T HN 0.762 nan 8.240 nan 0.000 0.451 110 c N 4.171 122.876 118.600 0.174 0.000 2.592 110 c HA 0.084 4.654 4.570 -0.000 0.000 0.408 110 c C 2.027 176.308 174.090 0.319 0.000 1.436 110 c CA 0.110 56.604 56.329 0.274 0.000 1.595 110 c CB -1.268 41.431 42.510 0.314 0.000 2.487 110 c HN 1.104 nan 8.230 nan 0.000 0.610 111 E N 2.516 122.877 120.200 0.268 0.000 2.358 111 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 111 E C 0.967 177.692 176.600 0.208 0.000 1.010 111 E CA 1.312 57.849 56.400 0.227 0.000 0.856 111 E CB -0.200 29.517 29.700 0.028 0.000 0.795 111 E HN 0.946 nan 8.360 nan 0.000 0.504 112 H N 0.034 119.224 119.070 0.199 0.000 2.462 112 H HA 0.171 4.727 4.556 -0.000 0.000 0.292 112 H C 0.898 176.296 175.328 0.116 0.000 1.049 112 H CA 1.502 57.623 56.048 0.123 0.000 1.334 112 H CB 0.589 30.408 29.762 0.095 0.000 1.404 112 H HN 0.091 nan 8.280 nan 0.000 0.544 113 S N -0.885 115.007 115.700 0.319 0.000 2.911 113 S HA 0.121 4.591 4.470 -0.000 0.000 0.261 113 S C -0.533 174.289 174.600 0.370 0.000 1.021 113 S CA -0.389 57.956 58.200 0.242 0.000 1.222 113 S CB 0.578 63.900 63.200 0.202 0.000 1.171 113 S HN 0.261 nan 8.310 nan 0.000 0.669 114 F N 1.232 121.283 119.950 0.168 0.000 3.091 114 F HA -0.177 4.350 4.527 -0.000 0.000 0.288 114 F C -0.031 175.880 175.800 0.186 0.000 0.907 114 F CA -0.061 58.072 58.000 0.220 0.000 1.028 114 F CB -2.251 36.906 39.000 0.261 0.000 1.022 114 F HN 0.050 nan 8.300 nan 0.000 0.665 115 V N -0.760 119.341 119.914 0.310 0.000 2.667 115 V HA 0.435 4.555 4.120 -0.000 0.000 0.308 115 V C 0.871 177.064 176.094 0.166 0.000 1.048 115 V CA -1.080 61.344 62.300 0.208 0.000 0.928 115 V CB 1.990 33.940 31.823 0.212 0.000 1.004 115 V HN 0.187 nan 8.190 nan 0.000 0.444 116 T N 4.927 119.544 114.554 0.105 0.000 2.923 116 T HA 0.201 4.551 4.350 -0.000 0.000 0.304 116 T C -0.152 174.653 174.700 0.175 0.000 1.044 116 T CA 0.858 63.005 62.100 0.078 0.000 1.141 116 T CB -0.219 68.615 68.868 -0.057 0.000 1.023 116 T HN 0.394 nan 8.240 nan 0.000 0.533 117 I N 2.764 123.378 120.570 0.074 0.000 2.439 117 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 117 I C -0.446 175.687 176.117 0.027 0.000 1.021 117 I CA -0.786 60.499 61.300 -0.026 0.000 1.091 117 I CB 1.860 39.727 38.000 -0.221 0.000 1.242 117 I HN 0.525 nan 8.210 nan 0.000 0.439 118 D N 5.471 125.926 120.400 0.092 0.000 2.392 118 D HA 0.609 5.249 4.640 -0.000 0.000 0.228 118 D C -0.143 176.176 176.300 0.031 0.000 1.074 118 D CA -0.009 54.045 54.000 0.091 0.000 0.838 118 D CB 1.315 42.239 40.800 0.206 0.000 1.067 118 D HN 0.657 nan 8.370 nan 0.000 0.511 119 G N 2.136 110.943 108.800 0.011 0.000 2.818 119 G HA2 0.645 4.604 3.960 -0.000 0.000 0.286 119 G HA3 0.645 4.604 3.960 -0.000 0.000 0.286 119 G C -1.171 173.734 174.900 0.008 0.000 1.364 119 G CA -0.802 44.301 45.100 0.005 0.000 0.938 119 G HN 0.290 nan 8.290 nan 0.000 0.490 120 K N -0.691 119.714 120.400 0.008 0.000 2.443 120 K HA 0.730 5.050 4.320 -0.000 0.000 0.252 120 K C -0.509 176.102 176.600 0.018 0.000 0.933 120 K CA -0.247 56.045 56.287 0.009 0.000 0.792 120 K CB 2.180 34.680 32.500 -0.000 0.000 1.185 120 K HN 0.800 nan 8.250 nan 0.000 0.425 121 A N 1.584 124.421 122.820 0.029 0.000 2.340 121 A HA 0.772 5.092 4.320 -0.000 0.000 0.331 121 A C -0.920 176.701 177.584 0.061 0.000 1.140 121 A CA -0.573 51.492 52.037 0.046 0.000 0.801 121 A CB 1.211 20.243 19.000 0.053 0.000 1.234 121 A HN 0.557 nan 8.150 nan 0.000 0.469 122 T N 1.489 116.099 114.554 0.093 0.000 2.847 122 T HA 0.520 4.870 4.350 -0.000 0.000 0.291 122 T C -0.914 173.929 174.700 0.238 0.000 0.998 122 T CA -0.266 61.923 62.100 0.147 0.000 0.967 122 T CB 1.035 69.950 68.868 0.078 0.000 0.954 122 T HN 0.455 nan 8.240 nan 0.000 0.441 123 V N 2.800 122.818 119.914 0.174 0.000 2.448 123 V HA 0.865 4.985 4.120 -0.000 0.000 0.295 123 V C -0.172 175.968 176.094 0.076 0.000 1.025 123 V CA -0.688 61.658 62.300 0.077 0.000 0.859 123 V CB 1.494 33.349 31.823 0.054 0.000 0.988 123 V HN 1.069 nan 8.190 nan 0.000 0.431 124 A N 5.185 127.903 122.820 -0.171 0.000 2.414 124 A HA 0.994 5.314 4.320 -0.000 0.000 0.306 124 A C -1.353 176.174 177.584 -0.095 0.000 1.054 124 A CA -0.539 51.415 52.037 -0.138 0.000 0.724 124 A CB 1.689 20.548 19.000 -0.235 0.000 1.267 124 A HN 1.280 nan 8.150 nan 0.000 0.418 125 Y N -0.582 119.734 120.300 0.027 0.000 2.597 125 Y HA 0.781 5.331 4.550 -0.000 0.000 0.340 125 Y C -1.515 174.516 175.900 0.218 0.000 1.097 125 Y CA -1.690 56.511 58.100 0.167 0.000 1.037 125 Y CB 1.047 39.546 38.460 0.065 0.000 1.305 125 Y HN 0.481 nan 8.280 nan 0.000 0.463 126 I N 3.885 124.575 120.570 0.199 0.000 2.359 126 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 126 I C -2.520 173.654 176.117 0.095 0.000 1.018 126 I CA -2.184 59.119 61.300 0.004 0.000 1.173 126 I CB 1.667 39.652 38.000 -0.024 0.000 1.326 126 I HN 0.393 nan 8.210 nan 0.000 0.462 127 P HA 0.070 nan 4.420 nan 0.000 0.265 127 P C -0.072 177.292 177.300 0.108 0.000 1.193 127 P CA 0.073 63.276 63.100 0.172 0.000 0.765 127 P CB 1.235 32.984 31.700 0.083 0.000 0.823 128 K N 2.127 122.601 120.400 0.123 0.000 3.038 128 K HA 0.067 4.387 4.320 -0.000 0.000 0.232 128 K C 0.571 177.208 176.600 0.061 0.000 1.124 128 K CA 0.174 56.504 56.287 0.071 0.000 1.232 128 K CB 0.036 32.575 32.500 0.065 0.000 1.767 128 K HN 0.225 nan 8.250 nan 0.000 0.463 129 D N 0.502 120.937 120.400 0.059 0.000 2.367 129 D HA 0.042 4.681 4.640 -0.000 0.000 0.207 129 D C -0.165 176.168 176.300 0.055 0.000 1.034 129 D CA 0.281 54.309 54.000 0.047 0.000 0.861 129 D CB 0.859 41.679 40.800 0.034 0.000 0.943 129 D HN 0.222 nan 8.370 nan 0.000 0.515 130 S N -0.712 115.034 115.700 0.077 0.000 2.546 130 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 130 S C -0.806 173.879 174.600 0.141 0.000 1.121 130 S CA -0.820 57.429 58.200 0.082 0.000 0.887 130 S CB 2.590 65.823 63.200 0.054 0.000 1.094 130 S HN -0.194 nan 8.310 nan 0.000 0.474 131 V N 3.023 123.018 119.914 0.135 0.000 2.378 131 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 131 V C 0.022 176.200 176.094 0.141 0.000 1.016 131 V CA -0.703 61.722 62.300 0.207 0.000 0.840 131 V CB 1.189 33.102 31.823 0.150 0.000 0.994 131 V HN 0.967 nan 8.190 nan 0.000 0.431 132 I N 3.428 124.072 120.570 0.122 0.000 2.720 132 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 132 I C 1.180 177.339 176.117 0.068 0.000 1.090 132 I CA 0.213 61.527 61.300 0.024 0.000 1.384 132 I CB 1.042 38.967 38.000 -0.125 0.000 1.420 132 I HN 0.734 nan 8.210 nan 0.000 0.575 133 G N 6.248 115.069 108.800 0.035 0.000 2.365 133 G HA2 0.171 4.131 3.960 -0.000 0.000 0.249 133 G HA3 0.171 4.131 3.960 -0.000 0.000 0.249 133 G C 0.782 175.706 174.900 0.040 0.000 1.288 133 G CA -0.425 44.697 45.100 0.037 0.000 0.887 133 G HN 0.797 nan 8.290 nan 0.000 0.524 134 L N 2.297 123.553 121.223 0.056 0.000 2.013 134 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 134 L C 3.197 180.087 176.870 0.034 0.000 1.073 134 L CA 1.996 56.873 54.840 0.061 0.000 0.753 134 L CB -0.385 41.710 42.059 0.060 0.000 0.890 134 L HN 0.721 nan 8.230 nan 0.000 0.432 135 S N -1.000 114.709 115.700 0.015 0.000 2.423 135 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 135 S C 1.852 176.439 174.600 -0.022 0.000 1.014 135 S CA 0.497 58.696 58.200 -0.002 0.000 0.965 135 S CB -0.176 63.019 63.200 -0.008 0.000 0.785 135 S HN 0.273 nan 8.310 nan 0.000 0.495 136 K N 1.365 121.748 120.400 -0.028 0.000 2.362 136 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 136 K C 1.814 178.376 176.600 -0.063 0.000 1.046 136 K CA 0.551 56.800 56.287 -0.064 0.000 0.952 136 K CB -0.614 31.850 32.500 -0.060 0.000 0.753 136 K HN 0.515 nan 8.250 nan 0.000 0.466 137 I N 1.343 121.898 120.570 -0.024 0.000 2.233 137 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 137 I C 1.802 177.922 176.117 0.005 0.000 1.093 137 I CA 0.942 62.239 61.300 -0.006 0.000 1.380 137 I CB -0.263 37.755 38.000 0.029 0.000 1.067 137 I HN 0.245 nan 8.210 nan 0.000 0.413 138 N N 0.947 119.649 118.700 0.004 0.000 2.166 138 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 138 N C 1.883 177.385 175.510 -0.013 0.000 1.019 138 N CA 1.010 54.063 53.050 0.005 0.000 0.856 138 N CB -0.149 38.340 38.487 0.003 0.000 0.993 138 N HN 0.401 nan 8.380 nan 0.000 0.426 139 R N 0.761 121.231 120.500 -0.049 0.000 2.115 139 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 139 R C 2.178 178.404 176.300 -0.124 0.000 1.111 139 R CA 0.675 56.718 56.100 -0.094 0.000 0.976 139 R CB -0.183 30.032 30.300 -0.142 0.000 0.870 139 R HN 0.246 nan 8.270 nan 0.000 0.445 140 I N 0.158 120.659 120.570 -0.114 0.000 2.353 140 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 140 I C 2.216 178.449 176.117 0.194 0.000 1.119 140 I CA 0.870 62.138 61.300 -0.054 0.000 1.417 140 I CB -0.076 37.936 38.000 0.020 0.000 1.078 140 I HN -0.055 nan 8.210 nan 0.000 0.421 141 V N 0.313 120.310 119.914 0.138 0.000 2.261 141 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 141 V C 2.459 178.632 176.094 0.131 0.000 1.047 141 V CA 1.695 64.091 62.300 0.159 0.000 1.015 141 V CB -0.589 31.286 31.823 0.087 0.000 0.642 141 V HN 0.442 nan 8.190 nan 0.000 0.446 142 Q N -1.239 118.595 119.800 0.058 0.000 2.224 142 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 142 Q C 2.052 178.038 176.000 -0.023 0.000 0.970 142 Q CA 1.556 57.368 55.803 0.014 0.000 0.865 142 Q CB -0.381 28.352 28.738 -0.008 0.000 0.922 142 Q HN 0.702 nan 8.270 nan 0.000 0.445 143 F N 0.539 120.373 119.950 -0.193 0.000 2.051 143 F HA -0.224 4.303 4.527 -0.000 0.000 0.296 143 F C 1.732 177.337 175.800 -0.325 0.000 1.122 143 F CA 1.370 59.153 58.000 -0.362 0.000 1.201 143 F CB -0.509 38.090 39.000 -0.668 0.000 0.978 143 F HN -0.068 nan 8.300 nan 0.000 0.472 144 F N 0.574 120.452 119.950 -0.120 0.000 2.293 144 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 144 F C 2.494 178.203 175.800 -0.151 0.000 1.086 144 F CA 0.961 58.860 58.000 -0.168 0.000 1.375 144 F CB -1.367 37.661 39.000 0.048 0.000 1.045 144 F HN 0.116 nan 8.300 nan 0.000 0.516 145 A N -0.946 121.903 122.820 0.049 0.000 1.929 145 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 145 A C 1.499 179.066 177.584 -0.028 0.000 1.176 145 A CA 0.654 52.702 52.037 0.019 0.000 0.628 145 A CB -0.413 18.601 19.000 0.024 0.000 0.816 145 A HN 0.124 nan 8.150 nan 0.000 0.444 146 Q N 1.072 120.817 119.800 -0.092 0.000 3.223 146 Q HA 0.264 4.604 4.340 -0.000 0.000 0.299 146 Q C -0.421 175.545 176.000 -0.056 0.000 1.385 146 Q CA 0.571 56.333 55.803 -0.067 0.000 0.942 146 Q CB -0.590 28.082 28.738 -0.110 0.000 1.748 146 Q HN 0.550 nan 8.270 nan 0.000 0.523 147 R N 0.014 120.503 120.500 -0.017 0.000 2.716 147 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 147 R C -2.845 173.338 176.300 -0.194 0.000 1.028 147 R CA -2.074 53.939 56.100 -0.144 0.000 0.883 147 R CB 1.662 31.856 30.300 -0.177 0.000 1.250 147 R HN -0.041 nan 8.270 nan 0.000 0.465 148 P HA 0.102 nan 4.420 nan 0.000 0.275 148 P C -0.938 176.272 177.300 -0.150 0.000 1.276 148 P CA -0.008 62.841 63.100 -0.419 0.000 0.782 148 P CB 0.797 32.118 31.700 -0.633 0.000 0.851 149 Q N 1.563 121.346 119.800 -0.029 0.000 2.306 149 Q HA 0.589 4.929 4.340 -0.000 0.000 0.269 149 Q C -0.723 175.340 176.000 0.104 0.000 1.053 149 Q CA -0.935 54.884 55.803 0.027 0.000 0.879 149 Q CB 2.449 31.206 28.738 0.032 0.000 1.344 149 Q HN 0.087 nan 8.270 nan 0.000 0.464 150 V N 1.675 121.652 119.914 0.106 0.000 2.483 150 V HA 0.134 4.254 4.120 -0.000 0.000 0.297 150 V C 1.127 177.298 176.094 0.127 0.000 1.027 150 V CA -0.387 62.010 62.300 0.162 0.000 0.855 150 V CB 1.612 33.517 31.823 0.136 0.000 0.995 150 V HN 0.792 nan 8.190 nan 0.000 0.424 151 Q N 2.408 122.311 119.800 0.171 0.000 2.135 151 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 151 Q C 1.503 177.551 176.000 0.081 0.000 0.981 151 Q CA 2.335 58.218 55.803 0.134 0.000 0.856 151 Q CB 0.336 29.205 28.738 0.218 0.000 0.902 151 Q HN 0.889 nan 8.270 nan 0.000 0.425 152 E N -0.142 120.100 120.200 0.070 0.000 2.106 152 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 152 E C 1.860 178.473 176.600 0.021 0.000 0.984 152 E CA 0.906 57.330 56.400 0.040 0.000 0.806 152 E CB -0.138 29.582 29.700 0.034 0.000 0.750 152 E HN 0.208 nan 8.360 nan 0.000 0.458 153 R N 0.475 120.990 120.500 0.025 0.000 2.073 153 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 153 R C 2.199 178.483 176.300 -0.025 0.000 1.120 153 R CA 0.868 56.969 56.100 0.001 0.000 0.967 153 R CB -0.284 30.024 30.300 0.013 0.000 0.862 153 R HN 0.229 nan 8.270 nan 0.000 0.436 154 L N 1.118 122.341 121.223 0.000 0.000 2.046 154 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 154 L C 1.920 178.765 176.870 -0.043 0.000 1.077 154 L CA 2.136 56.971 54.840 -0.008 0.000 0.747 154 L CB -0.829 41.253 42.059 0.038 0.000 0.896 154 L HN 0.130 nan 8.230 nan 0.000 0.432 155 T N -0.746 113.798 114.554 -0.017 0.000 2.720 155 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 155 T C 1.848 176.512 174.700 -0.059 0.000 1.037 155 T CA 1.540 63.628 62.100 -0.019 0.000 1.144 155 T CB -0.216 68.656 68.868 0.007 0.000 0.864 155 T HN 0.397 nan 8.240 nan 0.000 0.444 156 Q N 0.800 120.559 119.800 -0.069 0.000 2.172 156 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 156 Q C 2.468 178.374 176.000 -0.157 0.000 0.964 156 Q CA 1.090 56.840 55.803 -0.087 0.000 0.855 156 Q CB -0.228 28.474 28.738 -0.060 0.000 0.918 156 Q HN 0.655 nan 8.270 nan 0.000 0.444 157 Q N 0.012 119.666 119.800 -0.243 0.000 2.124 157 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 157 Q C 2.116 177.738 176.000 -0.630 0.000 0.977 157 Q CA 0.961 56.470 55.803 -0.491 0.000 0.850 157 Q CB -0.022 28.304 28.738 -0.687 0.000 0.901 157 Q HN 0.367 nan 8.270 nan 0.000 0.429 158 I N 0.078 120.401 120.570 -0.412 0.000 2.353 158 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 158 I C 2.207 178.259 176.117 -0.109 0.000 1.119 158 I CA 0.439 61.620 61.300 -0.198 0.000 1.417 158 I CB -0.135 37.842 38.000 -0.039 0.000 1.078 158 I HN 0.194 nan 8.210 nan 0.000 0.421 159 L N 0.912 122.069 121.223 -0.111 0.000 1.976 159 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 159 L C 2.375 179.206 176.870 -0.065 0.000 1.071 159 L CA 1.977 56.768 54.840 -0.082 0.000 0.746 159 L CB -0.412 41.603 42.059 -0.074 0.000 0.890 159 L HN 0.070 nan 8.230 nan 0.000 0.432 160 I N 0.105 120.629 120.570 -0.077 0.000 2.226 160 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 160 I C 2.722 178.830 176.117 -0.015 0.000 1.100 160 I CA 1.458 62.729 61.300 -0.048 0.000 1.374 160 I CB -2.066 35.899 38.000 -0.058 0.000 1.057 160 I HN 0.393 nan 8.210 nan 0.000 0.413 161 A N 1.028 123.843 122.820 -0.008 0.000 1.883 161 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 161 A C 2.406 180.047 177.584 0.095 0.000 1.186 161 A CA 1.492 53.601 52.037 0.120 0.000 0.624 161 A CB -0.904 18.267 19.000 0.285 0.000 0.822 161 A HN 0.408 nan 8.150 nan 0.000 0.444 162 L N -1.024 120.219 121.223 0.034 0.000 2.156 162 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 162 L C 2.831 179.673 176.870 -0.047 0.000 1.095 162 L CA 1.083 55.905 54.840 -0.030 0.000 0.770 162 L CB -0.387 41.624 42.059 -0.081 0.000 0.914 162 L HN 0.477 nan 8.230 nan 0.000 0.439 163 Q N -0.806 118.981 119.800 -0.022 0.000 2.119 163 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 163 Q C 2.164 178.165 176.000 0.001 0.000 0.972 163 Q CA 1.912 57.711 55.803 -0.007 0.000 0.847 163 Q CB -0.071 28.666 28.738 -0.001 0.000 0.903 163 Q HN 0.470 nan 8.270 nan 0.000 0.433 164 T N 1.334 115.893 114.554 0.008 0.000 2.737 164 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 164 T C 1.882 176.590 174.700 0.014 0.000 1.038 164 T CA 0.813 62.920 62.100 0.013 0.000 1.144 164 T CB -0.173 68.707 68.868 0.020 0.000 0.866 164 T HN 0.154 nan 8.240 nan 0.000 0.434 165 L N 0.242 121.477 121.223 0.021 0.000 2.141 165 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 165 L C 2.178 179.044 176.870 -0.008 0.000 1.094 165 L CA 1.002 55.852 54.840 0.017 0.000 0.763 165 L CB -0.379 41.704 42.059 0.040 0.000 0.908 165 L HN 0.230 nan 8.230 nan 0.000 0.437 166 L N -0.923 120.281 121.223 -0.032 0.000 2.529 166 L HA 0.181 4.521 4.340 -0.000 0.000 0.223 166 L C 1.430 178.309 176.870 0.016 0.000 1.113 166 L CA 0.481 55.303 54.840 -0.030 0.000 0.861 166 L CB -0.203 41.799 42.059 -0.094 0.000 1.012 166 L HN 0.404 nan 8.230 nan 0.000 0.461 167 G N 0.918 109.727 108.800 0.014 0.000 2.198 167 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 167 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 167 G C 0.117 175.036 174.900 0.032 0.000 1.025 167 G CA 0.522 45.635 45.100 0.022 0.000 0.769 167 G HN 0.342 nan 8.290 nan 0.000 0.507 168 T N -1.515 113.063 114.554 0.041 0.000 2.896 168 T HA 0.583 4.933 4.350 -0.000 0.000 0.297 168 T C 0.614 175.348 174.700 0.056 0.000 1.108 168 T CA -0.711 61.423 62.100 0.058 0.000 1.004 168 T CB 1.782 70.709 68.868 0.100 0.000 1.159 168 T HN -0.055 nan 8.240 nan 0.000 0.499 169 N N 0.860 119.595 118.700 0.059 0.000 2.392 169 N HA 0.022 4.762 4.740 -0.000 0.000 0.177 169 N C 0.076 175.651 175.510 0.109 0.000 1.066 169 N CA 0.132 53.218 53.050 0.061 0.000 0.895 169 N CB 0.004 38.517 38.487 0.044 0.000 0.988 169 N HN 0.444 nan 8.380 nan 0.000 0.457 170 N N 1.303 120.085 118.700 0.136 0.000 2.950 170 N HA 0.030 4.770 4.740 -0.000 0.000 0.313 170 N C -0.740 175.018 175.510 0.414 0.000 1.213 170 N CA 0.264 53.460 53.050 0.243 0.000 1.184 170 N CB 0.124 38.678 38.487 0.112 0.000 1.454 170 N HN -0.076 nan 8.380 nan 0.000 0.532 171 V N -0.177 119.902 119.914 0.275 0.000 2.789 171 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 171 V C -0.380 175.530 176.094 -0.307 0.000 1.073 171 V CA -1.171 61.145 62.300 0.027 0.000 0.921 171 V CB 2.067 33.884 31.823 -0.011 0.000 1.009 171 V HN 0.365 nan 8.190 nan 0.000 0.426 172 A N 3.561 125.914 122.820 -0.778 0.000 2.381 172 A HA 0.878 5.198 4.320 -0.000 0.000 0.299 172 A C -1.287 175.847 177.584 -0.751 0.000 1.049 172 A CA -0.500 50.895 52.037 -1.070 0.000 0.715 172 A CB 1.752 19.345 19.000 -2.345 0.000 1.222 172 A HN 0.681 nan 8.150 nan 0.000 0.428 173 V N 1.441 121.162 119.914 -0.321 0.000 2.540 173 V HA 0.786 4.906 4.120 -0.000 0.000 0.302 173 V C 0.088 176.247 176.094 0.108 0.000 1.035 173 V CA -0.415 61.846 62.300 -0.065 0.000 0.873 173 V CB 1.881 33.672 31.823 -0.053 0.000 0.992 173 V HN 0.916 nan 8.190 nan 0.000 0.428 174 S N 4.973 120.796 115.700 0.205 0.000 2.614 174 S HA 0.754 5.224 4.470 -0.000 0.000 0.288 174 S C -1.117 173.533 174.600 0.084 0.000 1.137 174 S CA -0.444 57.852 58.200 0.160 0.000 0.992 174 S CB 0.915 64.210 63.200 0.159 0.000 1.026 174 S HN 0.554 nan 8.310 nan 0.000 0.486 175 I N 3.451 124.053 120.570 0.053 0.000 2.436 175 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 175 I C -1.028 175.106 176.117 0.028 0.000 1.010 175 I CA -0.665 60.659 61.300 0.039 0.000 1.098 175 I CB 1.958 39.983 38.000 0.042 0.000 1.266 175 I HN 0.517 nan 8.210 nan 0.000 0.434 176 D N 5.981 126.391 120.400 0.016 0.000 2.414 176 D HA 0.715 5.355 4.640 -0.000 0.000 0.232 176 D C -0.942 175.368 176.300 0.017 0.000 1.070 176 D CA -0.073 53.932 54.000 0.009 0.000 0.839 176 D CB 1.438 42.233 40.800 -0.009 0.000 1.079 176 D HN 0.648 nan 8.370 nan 0.000 0.521 177 A N 2.647 125.487 122.820 0.033 0.000 2.556 177 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 177 A C -1.452 176.163 177.584 0.050 0.000 1.091 177 A CA -0.680 51.371 52.037 0.023 0.000 0.704 177 A CB 1.845 20.836 19.000 -0.016 0.000 1.300 177 A HN 0.336 nan 8.150 nan 0.000 0.406 178 V N 2.811 122.724 119.914 -0.002 0.000 2.378 178 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 178 V C -0.612 175.439 176.094 -0.072 0.000 1.016 178 V CA -0.438 61.832 62.300 -0.049 0.000 0.840 178 V CB 1.166 32.891 31.823 -0.164 0.000 0.994 178 V HN 0.879 nan 8.190 nan 0.000 0.431 179 H N 5.139 124.139 119.070 -0.116 0.000 2.604 179 H HA 0.193 4.749 4.556 -0.000 0.000 0.306 179 H C -0.240 175.026 175.328 -0.103 0.000 1.075 179 H CA -0.081 55.949 56.048 -0.030 0.000 1.357 179 H CB 1.479 31.239 29.762 -0.003 0.000 1.426 179 H HN 0.647 nan 8.280 nan 0.000 0.470 180 Y N 1.004 121.375 120.300 0.118 0.000 2.583 180 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 180 Y C 2.520 178.475 175.900 0.092 0.000 1.157 180 Y CA 0.380 58.530 58.100 0.085 0.000 1.315 180 Y CB -0.087 38.406 38.460 0.055 0.000 1.021 180 Y HN 0.669 nan 8.280 nan 0.000 0.536 181 c N -3.300 115.433 118.600 0.221 0.000 2.456 181 c HA 0.060 4.630 4.570 -0.000 0.000 0.279 181 c C 2.080 176.220 174.090 0.084 0.000 1.427 181 c CA 0.054 56.477 56.329 0.158 0.000 1.778 181 c CB -1.368 41.246 42.510 0.173 0.000 1.842 181 c HN 0.275 nan 8.230 nan 0.000 0.531 182 V N 0.745 120.693 119.914 0.058 0.000 2.922 182 V HA 0.028 4.148 4.120 -0.000 0.000 0.242 182 V C 2.728 178.808 176.094 -0.023 0.000 1.094 182 V CA 1.607 63.903 62.300 -0.007 0.000 1.106 182 V CB -0.428 31.367 31.823 -0.046 0.000 0.799 182 V HN 0.530 nan 8.190 nan 0.000 0.474 183 K N 0.975 121.340 120.400 -0.057 0.000 2.067 183 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 183 K C 1.665 178.274 176.600 0.016 0.000 1.048 183 K CA 1.274 57.510 56.287 -0.085 0.000 0.954 183 K CB -0.053 32.268 32.500 -0.298 0.000 0.737 183 K HN 0.377 nan 8.250 nan 0.000 0.444 184 A N 1.009 123.893 122.820 0.107 0.000 2.423 184 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 184 A C 0.277 177.922 177.584 0.103 0.000 1.278 184 A CA -0.385 51.740 52.037 0.148 0.000 0.903 184 A CB 0.105 19.265 19.000 0.268 0.000 0.997 184 A HN 0.209 nan 8.150 nan 0.000 0.510 185 R N -2.657 117.889 120.500 0.077 0.000 2.728 185 R HA 0.457 4.797 4.340 -0.000 0.000 0.274 185 R C 0.721 177.044 176.300 0.039 0.000 1.030 185 R CA 0.287 56.423 56.100 0.061 0.000 0.876 185 R CB 0.395 30.741 30.300 0.077 0.000 1.259 185 R HN 0.935 nan 8.270 nan 0.000 0.468 186 G N 2.211 111.029 108.800 0.030 0.000 2.620 186 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.315 186 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.315 186 G C 0.625 175.529 174.900 0.008 0.000 1.179 186 G CA 0.674 45.784 45.100 0.016 0.000 0.971 186 G HN 0.581 nan 8.290 nan 0.000 0.544 187 I N 3.112 123.681 120.570 -0.002 0.000 3.001 187 I HA 0.128 4.298 4.170 -0.000 0.000 0.268 187 I C 1.586 177.700 176.117 -0.005 0.000 1.267 187 I CA 1.306 62.602 61.300 -0.008 0.000 1.472 187 I CB -0.566 37.423 38.000 -0.019 0.000 1.089 187 I HN 0.495 nan 8.210 nan 0.000 0.468 188 R N 1.294 121.795 120.500 0.002 0.000 3.225 188 R HA -0.226 4.114 4.340 -0.000 0.000 0.245 188 R C -0.214 176.082 176.300 -0.007 0.000 0.928 188 R CA 0.728 56.831 56.100 0.006 0.000 0.632 188 R CB -2.321 27.988 30.300 0.015 0.000 1.038 188 R HN 0.424 nan 8.270 nan 0.000 0.461 189 D N 0.179 120.566 120.400 -0.021 0.000 2.365 189 D HA 0.273 4.913 4.640 -0.000 0.000 0.237 189 D C 1.049 177.325 176.300 -0.040 0.000 1.190 189 D CA 0.460 54.443 54.000 -0.029 0.000 0.867 189 D CB 1.023 41.801 40.800 -0.037 0.000 1.050 189 D HN 0.373 nan 8.370 nan 0.000 0.491 190 A N 2.891 125.695 122.820 -0.027 0.000 2.066 190 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 190 A C 1.812 179.375 177.584 -0.036 0.000 1.157 190 A CA 1.624 53.644 52.037 -0.028 0.000 0.670 190 A CB -0.105 18.892 19.000 -0.006 0.000 0.804 190 A HN 0.619 nan 8.150 nan 0.000 0.453 191 T N -2.828 111.707 114.554 -0.032 0.000 2.990 191 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 191 T C 1.050 175.730 174.700 -0.034 0.000 1.041 191 T CA 0.565 62.648 62.100 -0.028 0.000 1.010 191 T CB -0.594 68.263 68.868 -0.018 0.000 1.003 191 T HN 0.527 nan 8.240 nan 0.000 0.499 192 S N 1.343 117.018 115.700 -0.041 0.000 2.585 192 S HA 0.689 5.159 4.470 -0.000 0.000 0.273 192 S C -0.106 174.469 174.600 -0.042 0.000 1.339 192 S CA -0.330 57.846 58.200 -0.040 0.000 1.028 192 S CB 0.883 64.058 63.200 -0.042 0.000 0.906 192 S HN 0.952 nan 8.310 nan 0.000 0.528 193 A N 1.910 124.714 122.820 -0.026 0.000 2.572 193 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 193 A C -0.384 177.201 177.584 0.002 0.000 1.072 193 A CA -0.885 51.148 52.037 -0.008 0.000 0.691 193 A CB 1.519 20.515 19.000 -0.008 0.000 1.291 193 A HN 0.823 nan 8.150 nan 0.000 0.404 194 T N 1.826 116.401 114.554 0.035 0.000 2.797 194 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 194 T C -0.417 174.305 174.700 0.037 0.000 0.991 194 T CA -0.132 61.987 62.100 0.031 0.000 0.979 194 T CB 1.311 70.203 68.868 0.041 0.000 0.943 194 T HN 0.581 nan 8.240 nan 0.000 0.444 195 T N 3.111 117.674 114.554 0.015 0.000 2.791 195 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 195 T C 0.048 174.758 174.700 0.018 0.000 0.999 195 T CA -0.828 61.278 62.100 0.010 0.000 0.952 195 T CB 0.852 69.711 68.868 -0.016 0.000 0.938 195 T HN 0.718 nan 8.240 nan 0.000 0.444 196 T N 0.035 114.609 114.554 0.032 0.000 2.786 196 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 196 T C -0.087 174.639 174.700 0.044 0.000 0.992 196 T CA -0.861 61.260 62.100 0.036 0.000 0.954 196 T CB 1.382 70.276 68.868 0.043 0.000 0.934 196 T HN 0.526 nan 8.240 nan 0.000 0.440 197 T N 0.871 115.455 114.554 0.050 0.000 2.824 197 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 197 T C -0.696 174.043 174.700 0.064 0.000 0.993 197 T CA -0.588 61.561 62.100 0.082 0.000 0.967 197 T CB 1.381 70.325 68.868 0.128 0.000 0.960 197 T HN 0.527 nan 8.240 nan 0.000 0.441 198 S N 4.291 120.018 115.700 0.045 0.000 2.566 198 S HA 0.556 5.026 4.470 -0.000 0.000 0.324 198 S C -0.455 174.134 174.600 -0.018 0.000 1.081 198 S CA -0.706 57.501 58.200 0.012 0.000 1.105 198 S CB 0.333 63.524 63.200 -0.014 0.000 0.981 198 S HN 0.672 nan 8.310 nan 0.000 0.464 199 L N 2.953 124.185 121.223 0.016 0.000 2.295 199 L HA 0.801 5.141 4.340 -0.000 0.000 0.285 199 L C 0.665 177.565 176.870 0.049 0.000 1.035 199 L CA -0.558 54.295 54.840 0.022 0.000 0.806 199 L CB 1.585 43.713 42.059 0.116 0.000 1.214 199 L HN 0.698 nan 8.230 nan 0.000 0.426 200 G N 0.489 109.333 108.800 0.073 0.000 2.563 200 G HA2 0.589 4.549 3.960 -0.000 0.000 0.302 200 G HA3 0.589 4.549 3.960 -0.000 0.000 0.302 200 G C 0.069 175.062 174.900 0.156 0.000 1.301 200 G CA 0.020 45.174 45.100 0.090 0.000 0.965 200 G HN 0.908 nan 8.290 nan 0.000 0.480 201 G N 0.045 108.902 108.800 0.094 0.000 2.596 201 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.304 201 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.304 201 G C 1.367 176.290 174.900 0.037 0.000 1.189 201 G CA 0.614 45.753 45.100 0.066 0.000 0.986 201 G HN 1.122 nan 8.290 nan 0.000 0.548 202 L N 0.012 121.214 121.223 -0.035 0.000 2.275 202 L HA 0.110 4.449 4.340 -0.000 0.000 0.215 202 L C 2.792 179.576 176.870 -0.144 0.000 1.119 202 L CA 1.135 55.893 54.840 -0.138 0.000 0.790 202 L CB -0.390 41.515 42.059 -0.256 0.000 0.919 202 L HN 0.391 nan 8.230 nan 0.000 0.443 203 F N -0.042 119.907 119.950 -0.002 0.000 2.604 203 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 203 F C 2.402 178.223 175.800 0.035 0.000 1.131 203 F CA 1.053 59.060 58.000 0.011 0.000 1.457 203 F CB -0.170 38.795 39.000 -0.058 0.000 1.095 203 F HN -0.002 nan 8.300 nan 0.000 0.574 204 K N -0.172 120.333 120.400 0.174 0.000 2.324 204 K HA -0.021 4.299 4.320 -0.000 0.000 0.222 204 K C 2.406 179.044 176.600 0.064 0.000 1.107 204 K CA 0.918 57.275 56.287 0.116 0.000 0.873 204 K CB -0.294 32.262 32.500 0.092 0.000 1.270 204 K HN 0.096 nan 8.250 nan 0.000 0.456 205 S N 0.705 116.428 115.700 0.038 0.000 2.354 205 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 205 S C 1.303 175.900 174.600 -0.004 0.000 1.035 205 S CA 1.197 59.405 58.200 0.013 0.000 1.037 205 S CB -0.769 62.434 63.200 0.005 0.000 0.956 205 S HN 0.266 nan 8.310 nan 0.000 0.428 206 S N 1.003 116.690 115.700 -0.021 0.000 2.533 206 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 206 S C 0.881 175.456 174.600 -0.041 0.000 1.304 206 S CA -0.297 57.878 58.200 -0.041 0.000 1.063 206 S CB 1.108 64.267 63.200 -0.068 0.000 0.881 206 S HN 0.543 nan 8.310 nan 0.000 0.493 207 Q N 4.556 124.321 119.800 -0.058 0.000 2.167 207 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 207 Q C 1.751 177.682 176.000 -0.115 0.000 0.970 207 Q CA 2.224 57.966 55.803 -0.102 0.000 0.855 207 Q CB -0.387 28.285 28.738 -0.111 0.000 0.911 207 Q HN 0.872 nan 8.270 nan 0.000 0.438 208 N N -0.895 117.760 118.700 -0.075 0.000 2.013 208 N HA -0.141 4.599 4.740 -0.000 0.000 0.195 208 N C 1.291 176.791 175.510 -0.017 0.000 1.051 208 N CA 2.567 55.587 53.050 -0.050 0.000 0.851 208 N CB -0.736 37.721 38.487 -0.051 0.000 1.044 208 N HN 0.284 nan 8.380 nan 0.000 0.422 209 T N -0.151 114.364 114.554 -0.065 0.000 3.051 209 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 209 T C 1.808 176.564 174.700 0.094 0.000 1.127 209 T CA 0.684 62.714 62.100 -0.116 0.000 1.107 209 T CB -0.170 68.448 68.868 -0.417 0.000 0.898 209 T HN 0.291 nan 8.240 nan 0.000 0.517 210 R N 0.695 121.284 120.500 0.147 0.000 2.066 210 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 210 R C 1.910 178.484 176.300 0.457 0.000 1.131 210 R CA 1.362 57.647 56.100 0.308 0.000 0.955 210 R CB -0.150 30.264 30.300 0.190 0.000 0.851 210 R HN 0.562 nan 8.270 nan 0.000 0.432 211 H N -0.963 118.196 119.070 0.148 0.000 2.539 211 H HA 0.090 4.646 4.556 -0.000 0.000 0.269 211 H C 1.143 176.551 175.328 0.133 0.000 0.980 211 H CA -0.014 56.106 56.048 0.120 0.000 1.152 211 H CB 0.612 30.415 29.762 0.070 0.000 1.407 211 H HN 0.386 nan 8.280 nan 0.000 0.564 212 E N 0.401 120.778 120.200 0.295 0.000 2.112 212 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 212 E C 1.311 178.105 176.600 0.323 0.000 0.979 212 E CA 0.603 57.153 56.400 0.251 0.000 0.814 212 E CB 0.188 30.016 29.700 0.213 0.000 0.762 212 E HN 0.309 nan 8.360 nan 0.000 0.460 213 F N 1.173 121.273 119.950 0.249 0.000 2.092 213 F HA 0.021 4.548 4.527 -0.000 0.000 0.286 213 F C 1.873 177.705 175.800 0.053 0.000 1.116 213 F CA 0.840 58.939 58.000 0.165 0.000 1.185 213 F CB -0.418 38.666 39.000 0.140 0.000 1.034 213 F HN -0.153 nan 8.300 nan 0.000 0.479 214 L N 0.545 121.755 121.223 -0.021 0.000 2.450 214 L HA -0.225 4.115 4.340 -0.000 0.000 0.225 214 L C 2.522 179.246 176.870 -0.243 0.000 1.145 214 L CA 1.304 56.008 54.840 -0.227 0.000 0.801 214 L CB -0.616 41.411 42.059 -0.054 0.000 0.924 214 L HN 0.263 nan 8.230 nan 0.000 0.447 215 R N 0.290 120.698 120.500 -0.154 0.000 2.075 215 R HA 0.029 4.369 4.340 -0.000 0.000 0.220 215 R C 1.927 178.130 176.300 -0.162 0.000 1.118 215 R CA 0.932 56.960 56.100 -0.121 0.000 0.986 215 R CB -0.052 30.233 30.300 -0.024 0.000 0.884 215 R HN 0.231 nan 8.270 nan 0.000 0.439 216 A N 1.120 123.846 122.820 -0.158 0.000 2.291 216 A HA 0.239 4.559 4.320 -0.000 0.000 0.220 216 A C -0.028 177.253 177.584 -0.505 0.000 1.262 216 A CA -0.147 51.786 52.037 -0.172 0.000 0.867 216 A CB 0.102 19.142 19.000 0.066 0.000 0.888 216 A HN 0.092 nan 8.150 nan 0.000 0.487 217 V N 0.572 120.140 119.914 -0.578 0.000 2.539 217 V HA 0.489 4.609 4.120 -0.000 0.000 0.292 217 V C 0.600 176.393 176.094 -0.503 0.000 1.045 217 V CA -0.839 61.099 62.300 -0.604 0.000 0.945 217 V CB 1.095 32.513 31.823 -0.674 0.000 0.993 217 V HN 0.628 nan 8.190 nan 0.000 0.464 218 R N 3.295 123.565 120.500 -0.385 0.000 2.388 218 R HA -0.119 4.221 4.340 -0.000 0.000 0.344 218 R C -1.376 174.785 176.300 -0.231 0.000 1.043 218 R CA 0.190 56.152 56.100 -0.229 0.000 0.776 218 R CB -1.161 29.046 30.300 -0.155 0.000 2.324 218 R HN 0.910 nan 8.270 nan 0.000 0.479 219 H N 2.246 121.305 119.070 -0.017 0.000 2.572 219 H HA 0.380 4.936 4.556 -0.000 0.000 0.359 219 H C -0.358 174.997 175.328 0.046 0.000 1.134 219 H CA -0.447 55.610 56.048 0.015 0.000 1.187 219 H CB 1.537 31.299 29.762 -0.000 0.000 1.597 219 H HN 0.348 nan 8.280 nan 0.000 0.524 220 H N 3.690 122.837 119.070 0.127 0.000 2.595 220 H HA 0.199 4.755 4.556 -0.000 0.000 0.313 220 H C -0.265 175.083 175.328 0.032 0.000 1.023 220 H CA -0.279 55.804 56.048 0.058 0.000 1.218 220 H CB 0.099 29.885 29.762 0.039 0.000 1.403 220 H HN 0.774 nan 8.280 nan 0.000 0.477 221 N N 0.000 118.659 118.700 -0.068 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 221 N CB 0.000 38.521 38.487 0.056 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667