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 3g65_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKFRAKIVDG ACLNHFTRIS NMIAKLAKTC TLRISPDKLN FILCDXXXXG DATA SEQUENCE GVSMWCELEQ ENFFNEFQME GXXXENNEIY LELTSENLSR ALKTAQNARA DATA SEQUENCE LKIKLTNKHF PCLTVSVELL SMSSSSRIVT HDIPIKVIPR KLWKDLQEPV DATA SEQUENCE VPDPDVSIYL PVLKTMKSVV EKMKNISNHL VIEANLDGEL NLKIETELVC DATA SEQUENCE VTTHFKDLGN PPXXXXXXXX XXXXXXMAEV HIDIRKLLQF LAGQQVNPTK DATA SEQUENCE ALCNIVNNKM VHFDLLHEDV SLQYFIPAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 1.732 122.157 120.400 0.041 0.000 2.435 2 K HA 0.869 5.189 4.320 -0.000 0.000 0.251 2 K C -1.818 174.836 176.600 0.090 0.000 0.954 2 K CA -0.787 55.520 56.287 0.033 0.000 0.820 2 K CB 3.205 35.704 32.500 -0.002 0.000 1.292 2 K HN 0.547 nan 8.250 nan 0.000 0.436 3 F N 2.017 121.867 119.950 -0.167 0.000 2.775 3 F HA 0.255 4.782 4.527 -0.001 0.000 0.339 3 F C -1.825 173.805 175.800 -0.282 0.000 1.159 3 F CA -0.451 57.386 58.000 -0.272 0.000 1.145 3 F CB 1.202 40.060 39.000 -0.236 0.000 1.408 3 F HN 0.458 nan 8.300 nan 0.000 0.597 4 R N 5.104 125.036 120.500 -0.947 0.000 2.507 4 R HA 0.861 5.201 4.340 -0.000 0.000 0.298 4 R C -1.662 174.043 176.300 -0.992 0.000 1.087 4 R CA -0.325 55.279 56.100 -0.827 0.000 0.917 4 R CB 1.265 31.316 30.300 -0.416 0.000 1.173 4 R HN 0.777 nan 8.270 nan 0.000 0.472 5 A N 3.539 125.733 122.820 -1.042 0.000 2.313 5 A HA 0.735 5.055 4.320 -0.000 0.000 0.323 5 A C -1.105 176.342 177.584 -0.228 0.000 1.133 5 A CA -0.705 50.901 52.037 -0.718 0.000 0.847 5 A CB 1.524 19.915 19.000 -1.014 0.000 1.308 5 A HN 0.666 nan 8.150 nan 0.000 0.475 6 K N 0.780 121.231 120.400 0.084 0.000 2.575 6 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 6 K C -2.135 174.613 176.600 0.246 0.000 0.953 6 K CA -0.339 56.028 56.287 0.134 0.000 0.840 6 K CB 1.169 33.691 32.500 0.036 0.000 1.303 6 K HN 0.654 nan 8.250 nan 0.000 0.438 7 I N 4.415 125.070 120.570 0.142 0.000 2.474 7 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 7 I C 0.349 176.485 176.117 0.032 0.000 1.005 7 I CA -0.757 60.574 61.300 0.051 0.000 1.113 7 I CB 2.019 39.979 38.000 -0.068 0.000 1.289 7 I HN 0.438 nan 8.210 nan 0.000 0.436 8 V N 1.573 121.500 119.914 0.021 0.000 3.251 8 V HA 0.057 4.177 4.120 -0.000 0.000 0.239 8 V C 0.266 176.364 176.094 0.007 0.000 1.332 8 V CA 0.224 62.534 62.300 0.017 0.000 1.224 8 V CB 0.277 32.111 31.823 0.019 0.000 1.004 8 V HN 0.751 nan 8.190 nan 0.000 0.464 9 D N 1.511 121.909 120.400 -0.005 0.000 2.434 9 D HA 0.161 4.801 4.640 -0.000 0.000 0.252 9 D C 1.396 177.694 176.300 -0.003 0.000 1.185 9 D CA 1.016 55.008 54.000 -0.014 0.000 0.886 9 D CB 1.645 42.422 40.800 -0.040 0.000 1.148 9 D HN 0.177 nan 8.370 nan 0.000 0.483 10 G N 3.533 112.335 108.800 0.003 0.000 2.459 10 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 10 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 10 G C 1.451 176.368 174.900 0.028 0.000 1.183 10 G CA 1.216 46.327 45.100 0.018 0.000 0.776 10 G HN 0.648 nan 8.290 nan 0.000 0.552 11 A N 0.015 122.839 122.820 0.006 0.000 1.892 11 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 11 A C 2.632 180.238 177.584 0.038 0.000 1.188 11 A CA 2.097 54.137 52.037 0.005 0.000 0.631 11 A CB -1.146 17.828 19.000 -0.044 0.000 0.822 11 A HN 0.465 nan 8.150 nan 0.000 0.447 12 C N -1.486 117.811 119.300 -0.005 0.000 2.429 12 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 12 C C 2.521 177.643 174.990 0.220 0.000 1.262 12 C CA 0.998 60.034 59.018 0.030 0.000 1.733 12 C CB -1.480 26.196 27.740 -0.106 0.000 2.010 12 C HN 0.688 nan 8.230 nan 0.000 0.483 13 L N 2.329 123.627 121.223 0.125 0.000 1.989 13 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 13 L C 2.213 179.206 176.870 0.205 0.000 1.071 13 L CA 2.235 57.160 54.840 0.142 0.000 0.749 13 L CB -1.200 40.905 42.059 0.077 0.000 0.890 13 L HN 0.332 nan 8.230 nan 0.000 0.431 14 N N -1.140 117.655 118.700 0.158 0.000 2.120 14 N HA -0.273 4.467 4.740 -0.000 0.000 0.188 14 N C 2.148 177.766 175.510 0.179 0.000 1.024 14 N CA 1.764 54.897 53.050 0.139 0.000 0.852 14 N CB -0.457 38.088 38.487 0.097 0.000 1.003 14 N HN 0.658 nan 8.380 nan 0.000 0.424 15 H N -1.239 117.919 119.070 0.147 0.000 2.421 15 H HA -0.149 4.407 4.556 0.000 0.000 0.298 15 H C 1.744 177.235 175.328 0.271 0.000 1.087 15 H CA 1.252 57.410 56.048 0.183 0.000 1.330 15 H CB -0.366 29.502 29.762 0.177 0.000 1.388 15 H HN 0.336 nan 8.280 nan 0.000 0.526 16 F N 1.231 121.270 119.950 0.148 0.000 2.186 16 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 16 F C 2.431 178.177 175.800 -0.089 0.000 1.090 16 F CA 1.664 59.659 58.000 -0.009 0.000 1.307 16 F CB -0.227 38.783 39.000 0.015 0.000 1.019 16 F HN 0.037 nan 8.300 nan 0.000 0.489 17 T N 0.678 115.255 114.554 0.039 0.000 2.746 17 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 17 T C 1.916 176.510 174.700 -0.177 0.000 1.039 17 T CA 1.503 63.563 62.100 -0.067 0.000 1.142 17 T CB -0.242 68.639 68.868 0.021 0.000 0.866 17 T HN 0.274 nan 8.240 nan 0.000 0.444 18 R N 0.655 121.060 120.500 -0.158 0.000 2.091 18 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 18 R C 2.372 178.501 176.300 -0.284 0.000 1.136 18 R CA 1.320 57.307 56.100 -0.188 0.000 0.959 18 R CB -0.591 29.620 30.300 -0.149 0.000 0.856 18 R HN 0.414 nan 8.270 nan 0.000 0.437 19 I N 0.056 120.387 120.570 -0.398 0.000 2.315 19 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 19 I C 2.570 178.364 176.117 -0.538 0.000 1.117 19 I CA 1.050 62.074 61.300 -0.460 0.000 1.404 19 I CB -0.323 37.360 38.000 -0.528 0.000 1.071 19 I HN 0.159 nan 8.210 nan 0.000 0.419 20 S N 1.166 116.536 115.700 -0.549 0.000 2.371 20 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 20 S C 1.819 176.214 174.600 -0.340 0.000 1.029 20 S CA 1.413 59.313 58.200 -0.498 0.000 0.978 20 S CB -0.238 62.727 63.200 -0.391 0.000 0.833 20 S HN 0.404 nan 8.310 nan 0.000 0.466 21 N N 1.378 119.919 118.700 -0.265 0.000 2.166 21 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 21 N C 1.666 177.055 175.510 -0.202 0.000 1.019 21 N CA 1.328 54.260 53.050 -0.196 0.000 0.856 21 N CB -0.518 37.876 38.487 -0.156 0.000 0.993 21 N HN 0.541 nan 8.380 nan 0.000 0.426 22 M N 0.321 119.777 119.600 -0.239 0.000 2.077 22 M HA -0.023 4.457 4.480 -0.000 0.000 0.261 22 M C 2.012 178.186 176.300 -0.210 0.000 1.070 22 M CA 1.348 56.515 55.300 -0.221 0.000 1.125 22 M CB -0.034 32.426 32.600 -0.233 0.000 1.339 22 M HN 0.088 nan 8.290 nan 0.000 0.409 23 I N 0.518 120.917 120.570 -0.287 0.000 2.493 23 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 23 I C 2.102 178.107 176.117 -0.185 0.000 1.160 23 I CA 1.258 62.398 61.300 -0.266 0.000 1.445 23 I CB -0.178 37.522 38.000 -0.501 0.000 1.086 23 I HN 0.418 nan 8.210 nan 0.000 0.433 24 A N 0.490 123.195 122.820 -0.190 0.000 2.121 24 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 24 A C 2.156 179.687 177.584 -0.089 0.000 1.154 24 A CA 1.176 53.136 52.037 -0.128 0.000 0.679 24 A CB -0.290 18.633 19.000 -0.129 0.000 0.795 24 A HN 0.459 nan 8.150 nan 0.000 0.458 25 K N -0.872 119.470 120.400 -0.096 0.000 2.352 25 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 25 K C 1.032 177.609 176.600 -0.038 0.000 1.038 25 K CA 0.184 56.428 56.287 -0.073 0.000 1.023 25 K CB 0.169 32.609 32.500 -0.098 0.000 0.840 25 K HN 0.407 nan 8.250 nan 0.000 0.519 26 L N 0.125 121.336 121.223 -0.020 0.000 2.554 26 L HA 0.266 4.605 4.340 -0.000 0.000 0.225 26 L C 0.344 177.268 176.870 0.090 0.000 1.104 26 L CA -0.332 54.551 54.840 0.072 0.000 0.866 26 L CB 0.608 42.744 42.059 0.128 0.000 1.047 26 L HN -0.034 nan 8.230 nan 0.000 0.468 27 A N -0.403 122.435 122.820 0.030 0.000 2.555 27 A HA 0.290 4.610 4.320 -0.000 0.000 0.297 27 A C 0.307 177.893 177.584 0.004 0.000 1.060 27 A CA -0.591 51.464 52.037 0.031 0.000 0.710 27 A CB 1.371 20.396 19.000 0.042 0.000 1.282 27 A HN 0.002 nan 8.150 nan 0.000 0.399 28 K N 0.740 121.147 120.400 0.011 0.000 2.062 28 K HA 0.005 4.324 4.320 -0.000 0.000 0.205 28 K C 0.505 177.110 176.600 0.007 0.000 1.051 28 K CA 1.983 58.272 56.287 0.003 0.000 0.941 28 K CB 0.028 32.533 32.500 0.008 0.000 0.719 28 K HN 0.889 nan 8.250 nan 0.000 0.440 29 T N -0.523 114.042 114.554 0.019 0.000 2.841 29 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 29 T C -0.135 174.589 174.700 0.041 0.000 0.991 29 T CA -1.113 61.004 62.100 0.028 0.000 0.966 29 T CB 1.065 69.951 68.868 0.029 0.000 0.962 29 T HN 0.357 nan 8.240 nan 0.000 0.438 30 C N 0.727 120.059 119.300 0.054 0.000 2.973 30 C HA 0.955 5.415 4.460 -0.000 0.000 0.329 30 C C -0.116 174.927 174.990 0.089 0.000 1.327 30 C CA -0.742 58.325 59.018 0.081 0.000 1.632 30 C CB 1.086 28.888 27.740 0.103 0.000 2.098 30 C HN 0.945 nan 8.230 nan 0.000 0.469 31 T N 1.901 116.511 114.554 0.094 0.000 2.792 31 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 31 T C -0.791 173.898 174.700 -0.019 0.000 0.990 31 T CA -0.125 62.010 62.100 0.058 0.000 0.960 31 T CB 1.046 69.964 68.868 0.083 0.000 0.939 31 T HN 0.729 nan 8.240 nan 0.000 0.439 32 L N 4.024 125.190 121.223 -0.095 0.000 2.262 32 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 32 L C 0.271 176.894 176.870 -0.413 0.000 1.035 32 L CA -0.756 53.904 54.840 -0.299 0.000 0.820 32 L CB 0.507 42.427 42.059 -0.231 0.000 1.204 32 L HN 0.451 nan 8.230 nan 0.000 0.424 33 R N 6.037 126.208 120.500 -0.548 0.000 2.196 33 R HA 0.411 4.751 4.340 -0.000 0.000 0.340 33 R C -0.806 175.136 176.300 -0.596 0.000 1.043 33 R CA -0.450 55.215 56.100 -0.724 0.000 0.883 33 R CB 0.526 30.365 30.300 -0.769 0.000 1.078 33 R HN 0.626 nan 8.270 nan 0.000 0.462 34 I N 3.649 123.873 120.570 -0.577 0.000 2.291 34 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 34 I C -0.213 175.737 176.117 -0.279 0.000 1.050 34 I CA -0.049 60.993 61.300 -0.431 0.000 1.245 34 I CB 1.521 39.152 38.000 -0.615 0.000 1.405 34 I HN 0.499 nan 8.210 nan 0.000 0.478 35 S N 7.398 123.011 115.700 -0.146 0.000 2.532 35 S HA 0.377 4.847 4.470 -0.000 0.000 0.301 35 S C -1.792 172.866 174.600 0.098 0.000 1.083 35 S CA -1.160 57.009 58.200 -0.052 0.000 1.025 35 S CB 1.995 65.150 63.200 -0.074 0.000 1.056 35 S HN 0.360 nan 8.310 nan 0.000 0.494 36 P HA -0.065 nan 4.420 nan 0.000 0.223 36 P C -0.030 177.339 177.300 0.115 0.000 1.144 36 P CA 1.190 64.415 63.100 0.207 0.000 0.783 36 P CB 0.170 31.949 31.700 0.132 0.000 0.771 37 D N -1.669 118.753 120.400 0.036 0.000 2.615 37 D HA 0.122 4.761 4.640 -0.000 0.000 0.259 37 D C 0.635 176.895 176.300 -0.067 0.000 0.999 37 D CA 0.938 54.933 54.000 -0.009 0.000 0.938 37 D CB 0.303 41.117 40.800 0.022 0.000 1.121 37 D HN 0.121 nan 8.370 nan 0.000 0.487 38 K N -0.332 120.031 120.400 -0.062 0.000 2.495 38 K HA 0.591 4.911 4.320 -0.000 0.000 0.268 38 K C -1.059 175.469 176.600 -0.120 0.000 1.008 38 K CA -0.724 55.520 56.287 -0.073 0.000 0.882 38 K CB 2.533 35.024 32.500 -0.014 0.000 1.443 38 K HN -0.173 nan 8.250 nan 0.000 0.447 39 L N 1.316 122.453 121.223 -0.142 0.000 2.333 39 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 39 L C -0.806 175.807 176.870 -0.429 0.000 1.010 39 L CA -1.011 53.667 54.840 -0.270 0.000 0.818 39 L CB 1.685 43.625 42.059 -0.197 0.000 1.306 39 L HN 0.553 nan 8.230 nan 0.000 0.430 40 N N 1.649 119.960 118.700 -0.649 0.000 2.264 40 N HA 0.467 5.206 4.740 -0.000 0.000 0.288 40 N C -1.543 173.449 175.510 -0.863 0.000 1.094 40 N CA -0.392 52.191 53.050 -0.778 0.000 0.817 40 N CB 2.282 40.228 38.487 -0.901 0.000 1.604 40 N HN 0.273 nan 8.380 nan 0.000 0.473 41 F N 2.090 121.794 119.950 -0.409 0.000 2.375 41 F HA 0.569 5.096 4.527 0.000 0.000 0.361 41 F C 0.479 176.150 175.800 -0.216 0.000 1.117 41 F CA -0.647 57.201 58.000 -0.253 0.000 1.037 41 F CB 0.888 39.779 39.000 -0.182 0.000 1.192 41 F HN 0.166 nan 8.300 nan 0.000 0.452 42 I N 4.040 124.625 120.570 0.025 0.000 2.846 42 I HA 0.723 4.893 4.170 -0.000 0.000 0.307 42 I C -1.212 174.982 176.117 0.127 0.000 1.053 42 I CA -1.300 60.062 61.300 0.103 0.000 1.050 42 I CB 2.429 40.520 38.000 0.153 0.000 1.239 42 I HN 0.399 nan 8.210 nan 0.000 0.439 43 L N 4.209 125.516 121.223 0.140 0.000 2.731 43 L HA 0.628 4.967 4.340 -0.000 0.000 0.256 43 L C -1.982 174.929 176.870 0.069 0.000 0.947 43 L CA -0.188 54.708 54.840 0.093 0.000 0.914 43 L CB 1.731 43.838 42.059 0.080 0.000 1.470 43 L HN 0.922 nan 8.230 nan 0.000 0.421 44 C N 2.672 121.996 119.300 0.039 0.000 3.006 44 C HA 0.853 5.313 4.460 -0.000 0.000 0.359 44 C C -1.403 173.590 174.990 0.004 0.000 1.103 44 C CA -0.311 58.711 59.018 0.008 0.000 1.286 44 C CB 1.173 28.907 27.740 -0.009 0.000 1.694 44 C HN 0.940 nan 8.230 nan 0.000 0.511 51 G N 1.194 110.009 108.800 0.026 0.000 4.873 51 G HA2 0.587 4.547 3.960 -0.000 0.000 0.314 51 G HA3 0.587 4.547 3.960 -0.000 0.000 0.314 51 G C 0.426 175.327 174.900 0.001 0.000 1.426 51 G CA 0.164 45.270 45.100 0.010 0.000 1.136 51 G HN 1.568 nan 8.290 nan 0.000 0.589 52 V N -1.403 118.509 119.914 -0.004 0.000 2.834 52 V HA 0.827 4.947 4.120 -0.000 0.000 0.301 52 V C 0.058 176.099 176.094 -0.088 0.000 1.066 52 V CA -0.636 61.627 62.300 -0.061 0.000 1.052 52 V CB 1.473 33.252 31.823 -0.072 0.000 1.021 52 V HN 0.155 nan 8.190 nan 0.000 0.480 53 S N 4.620 120.243 115.700 -0.129 0.000 2.549 53 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 53 S C -0.716 173.881 174.600 -0.004 0.000 1.109 53 S CA -0.670 57.503 58.200 -0.044 0.000 0.905 53 S CB 1.666 64.829 63.200 -0.062 0.000 1.081 53 S HN 1.013 nan 8.310 nan 0.000 0.477 54 M N 3.424 123.091 119.600 0.111 0.000 2.393 54 M HA 0.506 4.986 4.480 -0.000 0.000 0.299 54 M C -2.299 174.226 176.300 0.375 0.000 1.103 54 M CA -0.485 54.954 55.300 0.231 0.000 0.910 54 M CB 1.788 34.510 32.600 0.204 0.000 1.659 54 M HN 0.849 nan 8.290 nan 0.000 0.445 55 W N 6.589 128.033 121.300 0.239 0.000 2.647 55 W HA 0.543 5.203 4.660 0.000 0.000 0.328 55 W C -2.425 174.222 176.519 0.212 0.000 1.018 55 W CA -0.666 56.806 57.345 0.212 0.000 1.245 55 W CB 1.597 31.194 29.460 0.228 0.000 1.356 55 W HN 0.751 nan 8.180 nan 0.000 0.443 56 C N 6.663 125.811 119.300 -0.254 0.000 2.271 56 C HA 0.355 4.815 4.460 -0.000 0.000 0.323 56 C C 0.131 174.932 174.990 -0.314 0.000 1.245 56 C CA -0.202 58.755 59.018 -0.102 0.000 1.548 56 C CB 0.186 27.998 27.740 0.119 0.000 2.214 56 C HN 0.715 nan 8.230 nan 0.000 0.477 57 E N 4.485 124.621 120.200 -0.106 0.000 2.283 57 E HA 0.542 4.891 4.350 -0.000 0.000 0.278 57 E C -1.394 175.236 176.600 0.049 0.000 1.027 57 E CA -0.362 56.022 56.400 -0.026 0.000 0.843 57 E CB 0.998 30.828 29.700 0.217 0.000 1.062 57 E HN 0.811 nan 8.360 nan 0.000 0.401 58 L N 4.020 125.254 121.223 0.019 0.000 2.482 58 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 58 L C -1.148 175.795 176.870 0.122 0.000 0.967 58 L CA -0.468 54.427 54.840 0.093 0.000 0.851 58 L CB 1.649 43.701 42.059 -0.012 0.000 1.242 58 L HN 0.595 nan 8.230 nan 0.000 0.404 59 E N 4.537 124.878 120.200 0.236 0.000 2.029 59 E HA -0.027 4.323 4.350 -0.000 0.000 0.276 59 E C 0.409 177.168 176.600 0.265 0.000 1.163 59 E CA -0.166 56.349 56.400 0.192 0.000 0.909 59 E CB 0.984 30.780 29.700 0.160 0.000 1.046 59 E HN 0.521 nan 8.360 nan 0.000 0.406 60 Q N 3.866 123.733 119.800 0.112 0.000 2.096 60 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 60 Q C 1.266 177.359 176.000 0.155 0.000 0.982 60 Q CA 1.688 57.550 55.803 0.097 0.000 0.850 60 Q CB 0.083 28.549 28.738 -0.452 0.000 0.901 60 Q HN 0.630 nan 8.270 nan 0.000 0.422 61 E N -0.228 119.999 120.200 0.046 0.000 2.515 61 E HA -0.105 4.245 4.350 -0.000 0.000 0.201 61 E C 0.823 177.455 176.600 0.053 0.000 1.071 61 E CA 0.221 56.651 56.400 0.050 0.000 0.880 61 E CB 0.113 29.825 29.700 0.021 0.000 0.828 61 E HN 0.230 nan 8.360 nan 0.000 0.540 62 N N -1.120 117.626 118.700 0.077 0.000 2.184 62 N HA 0.074 4.814 4.740 -0.000 0.000 0.206 62 N C 0.021 175.349 175.510 -0.304 0.000 1.151 62 N CA 0.136 53.131 53.050 -0.091 0.000 0.878 62 N CB 0.343 38.758 38.487 -0.121 0.000 1.014 62 N HN 0.082 nan 8.380 nan 0.000 0.512 63 F N -1.109 118.756 119.950 -0.142 0.000 2.495 63 F HA 0.412 4.939 4.527 -0.000 0.000 0.272 63 F C 0.240 175.784 175.800 -0.427 0.000 0.919 63 F CA -0.222 57.558 58.000 -0.366 0.000 1.178 63 F CB -0.039 38.544 39.000 -0.694 0.000 1.030 63 F HN -0.247 nan 8.300 nan 0.000 0.777 64 F N 1.194 121.229 119.950 0.141 0.000 2.371 64 F HA 0.286 4.813 4.527 -0.001 0.000 0.329 64 F C 1.139 176.972 175.800 0.055 0.000 1.107 64 F CA -0.601 57.447 58.000 0.079 0.000 1.137 64 F CB 0.230 39.311 39.000 0.135 0.000 1.214 64 F HN -0.146 nan 8.300 nan 0.000 0.536 65 N N 0.184 119.020 118.700 0.226 0.000 2.432 65 N HA 0.031 4.770 4.740 -0.000 0.000 0.174 65 N C -0.531 175.062 175.510 0.139 0.000 1.037 65 N CA 0.550 53.680 53.050 0.133 0.000 0.892 65 N CB 0.149 38.683 38.487 0.078 0.000 1.049 65 N HN 0.626 nan 8.380 nan 0.000 0.442 66 E N -0.462 119.833 120.200 0.159 0.000 2.199 66 E HA 0.420 4.770 4.350 -0.000 0.000 0.265 66 E C -1.515 175.160 176.600 0.124 0.000 0.882 66 E CA -0.503 55.960 56.400 0.105 0.000 0.759 66 E CB 2.220 31.937 29.700 0.029 0.000 1.148 66 E HN -0.036 nan 8.360 nan 0.000 0.412 67 F N 2.744 122.640 119.950 -0.090 0.000 2.615 67 F HA 0.250 4.777 4.527 -0.001 0.000 0.312 67 F C -1.745 173.979 175.800 -0.127 0.000 1.119 67 F CA -0.256 57.631 58.000 -0.188 0.000 0.979 67 F CB 1.588 40.494 39.000 -0.157 0.000 1.266 67 F HN 0.418 nan 8.300 nan 0.000 0.444 68 Q N 6.066 125.508 119.800 -0.598 0.000 2.438 68 Q HA 0.670 5.010 4.340 -0.000 0.000 0.272 68 Q C -1.830 173.963 176.000 -0.346 0.000 0.994 68 Q CA -1.147 54.482 55.803 -0.289 0.000 0.887 68 Q CB 2.838 31.477 28.738 -0.165 0.000 1.432 68 Q HN 0.846 nan 8.270 nan 0.000 0.392 69 M N -0.583 118.952 119.600 -0.109 0.000 2.721 69 M HA 0.722 5.202 4.480 -0.000 0.000 0.271 69 M C -1.800 174.511 176.300 0.018 0.000 1.259 69 M CA -0.695 54.596 55.300 -0.015 0.000 0.835 69 M CB 3.081 35.715 32.600 0.057 0.000 1.689 69 M HN 0.587 nan 8.290 nan 0.000 0.470 70 E N 0.408 120.626 120.200 0.031 0.000 2.287 70 E HA 0.495 4.845 4.350 -0.000 0.000 0.274 70 E C -0.573 176.062 176.600 0.060 0.000 0.896 70 E CA -0.850 55.575 56.400 0.041 0.000 0.788 70 E CB 2.351 32.068 29.700 0.029 0.000 1.244 70 E HN 0.964 nan 8.360 nan 0.000 0.408 76 N N 2.734 121.495 118.700 0.102 0.000 3.194 76 N HA 0.189 4.928 4.740 -0.000 0.000 0.271 76 N C -1.062 174.579 175.510 0.218 0.000 1.308 76 N CA -0.118 53.038 53.050 0.177 0.000 1.042 76 N CB 0.124 38.735 38.487 0.207 0.000 1.310 76 N HN 0.103 nan 8.380 nan 0.000 0.502 77 N N 1.815 120.604 118.700 0.149 0.000 2.394 77 N HA -0.018 4.722 4.740 -0.000 0.000 0.288 77 N C -0.252 175.320 175.510 0.103 0.000 1.272 77 N CA 0.732 53.853 53.050 0.119 0.000 1.004 77 N CB 0.000 38.539 38.487 0.086 0.000 1.393 77 N HN 0.526 nan 8.380 nan 0.000 0.488 78 E N 1.440 121.705 120.200 0.109 0.000 2.552 78 E HA 0.300 4.650 4.350 -0.000 0.000 0.297 78 E C -1.588 174.929 176.600 -0.138 0.000 1.038 78 E CA -0.475 55.881 56.400 -0.073 0.000 0.856 78 E CB 1.147 30.791 29.700 -0.093 0.000 1.222 78 E HN 0.228 nan 8.360 nan 0.000 0.422 79 I N 3.613 123.957 120.570 -0.376 0.000 2.499 79 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 79 I C -1.308 174.476 176.117 -0.554 0.000 1.048 79 I CA -0.812 60.311 61.300 -0.295 0.000 1.062 79 I CB 1.548 39.429 38.000 -0.198 0.000 1.238 79 I HN 0.489 nan 8.210 nan 0.000 0.426 80 Y N 6.425 126.500 120.300 -0.376 0.000 2.417 80 Y HA 0.537 5.087 4.550 -0.000 0.000 0.336 80 Y C -0.237 175.578 175.900 -0.140 0.000 0.961 80 Y CA -0.473 57.424 58.100 -0.338 0.000 1.215 80 Y CB 1.191 39.360 38.460 -0.485 0.000 1.120 80 Y HN 0.282 nan 8.280 nan 0.000 0.499 81 L N 3.270 124.463 121.223 -0.051 0.000 2.325 81 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 81 L C -0.259 176.624 176.870 0.023 0.000 1.023 81 L CA -0.851 53.984 54.840 -0.009 0.000 0.811 81 L CB 2.132 44.153 42.059 -0.062 0.000 1.249 81 L HN 0.533 nan 8.230 nan 0.000 0.431 82 E N 3.807 124.038 120.200 0.051 0.000 2.145 82 E HA 0.520 4.870 4.350 -0.000 0.000 0.262 82 E C -1.644 174.991 176.600 0.059 0.000 0.883 82 E CA -0.707 55.727 56.400 0.057 0.000 0.748 82 E CB 1.177 30.914 29.700 0.062 0.000 1.140 82 E HN 0.438 nan 8.360 nan 0.000 0.417 83 L N 1.273 122.533 121.223 0.062 0.000 2.327 83 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 83 L C -0.128 176.776 176.870 0.056 0.000 1.024 83 L CA -0.980 53.900 54.840 0.066 0.000 0.825 83 L CB 1.303 43.408 42.059 0.077 0.000 1.386 83 L HN 0.314 nan 8.230 nan 0.000 0.417 84 T N -2.043 112.540 114.554 0.047 0.000 2.761 84 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 84 T C 0.970 175.680 174.700 0.016 0.000 0.934 84 T CA 0.012 62.129 62.100 0.029 0.000 1.091 84 T CB 0.651 69.534 68.868 0.025 0.000 0.896 84 T HN 0.659 nan 8.240 nan 0.000 0.515 85 S N 2.044 117.742 115.700 -0.004 0.000 2.374 85 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 85 S C 1.951 176.519 174.600 -0.054 0.000 1.037 85 S CA 1.213 59.386 58.200 -0.045 0.000 1.024 85 S CB -0.365 62.790 63.200 -0.074 0.000 0.861 85 S HN 0.876 nan 8.310 nan 0.000 0.456 86 E N 1.875 122.053 120.200 -0.037 0.000 2.058 86 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 86 E C 1.628 178.209 176.600 -0.032 0.000 0.997 86 E CA 1.254 57.632 56.400 -0.038 0.000 0.801 86 E CB -0.426 29.261 29.700 -0.022 0.000 0.746 86 E HN 0.364 nan 8.360 nan 0.000 0.450 87 N N 0.780 119.475 118.700 -0.009 0.000 2.149 87 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 87 N C 1.784 177.282 175.510 -0.019 0.000 1.019 87 N CA 0.834 53.886 53.050 0.003 0.000 0.857 87 N CB -0.495 38.014 38.487 0.038 0.000 0.997 87 N HN 0.178 nan 8.380 nan 0.000 0.426 88 L N 0.953 122.167 121.223 -0.015 0.000 2.044 88 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 88 L C 2.258 179.090 176.870 -0.063 0.000 1.075 88 L CA 1.603 56.436 54.840 -0.013 0.000 0.747 88 L CB -1.223 40.844 42.059 0.013 0.000 0.903 88 L HN 0.250 nan 8.230 nan 0.000 0.435 89 S N -0.285 115.360 115.700 -0.092 0.000 2.359 89 S HA -0.339 4.131 4.470 -0.000 0.000 0.223 89 S C 2.231 176.772 174.600 -0.098 0.000 1.039 89 S CA 1.545 59.680 58.200 -0.109 0.000 1.042 89 S CB -0.894 62.236 63.200 -0.116 0.000 0.915 89 S HN 0.554 nan 8.310 nan 0.000 0.439 90 R N 1.712 122.155 120.500 -0.096 0.000 2.105 90 R HA -0.012 4.328 4.340 -0.000 0.000 0.239 90 R C 2.428 178.599 176.300 -0.215 0.000 1.135 90 R CA 1.245 57.282 56.100 -0.105 0.000 0.967 90 R CB -0.766 29.494 30.300 -0.068 0.000 0.861 90 R HN 0.551 nan 8.270 nan 0.000 0.442 91 A N 0.393 123.029 122.820 -0.307 0.000 1.969 91 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 91 A C 1.924 179.330 177.584 -0.297 0.000 1.169 91 A CA 0.960 52.623 52.037 -0.623 0.000 0.635 91 A CB -0.178 18.593 19.000 -0.381 0.000 0.810 91 A HN 0.352 nan 8.150 nan 0.000 0.445 92 L N -1.307 119.850 121.223 -0.110 0.000 2.567 92 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 92 L C 2.198 179.067 176.870 -0.001 0.000 1.119 92 L CA 0.462 55.304 54.840 0.004 0.000 0.871 92 L CB -0.105 41.991 42.059 0.061 0.000 1.036 92 L HN 0.384 nan 8.230 nan 0.000 0.459 93 K N 0.676 121.052 120.400 -0.039 0.000 2.148 93 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 93 K C 1.938 178.546 176.600 0.013 0.000 1.050 93 K CA 1.780 58.057 56.287 -0.017 0.000 0.942 93 K CB 0.104 32.587 32.500 -0.029 0.000 0.724 93 K HN 0.329 nan 8.250 nan 0.000 0.446 94 T N -2.430 112.142 114.554 0.030 0.000 3.113 94 T HA 0.165 4.515 4.350 -0.000 0.000 0.256 94 T C 1.358 176.097 174.700 0.066 0.000 1.131 94 T CA 0.434 62.571 62.100 0.062 0.000 1.074 94 T CB 0.308 69.245 68.868 0.115 0.000 0.944 94 T HN 0.160 nan 8.240 nan 0.000 0.516 95 A N 0.748 123.607 122.820 0.065 0.000 2.359 95 A HA 0.285 4.605 4.320 -0.000 0.000 0.240 95 A C 2.023 179.645 177.584 0.064 0.000 1.306 95 A CA -0.310 51.771 52.037 0.073 0.000 0.898 95 A CB -0.449 18.607 19.000 0.093 0.000 0.956 95 A HN 0.575 nan 8.150 nan 0.000 0.497 96 Q N 0.101 119.931 119.800 0.050 0.000 1.984 96 Q HA -0.056 4.283 4.340 -0.000 0.000 0.196 96 Q C 0.626 176.649 176.000 0.039 0.000 0.975 96 Q CA 1.336 57.165 55.803 0.043 0.000 0.827 96 Q CB -0.166 28.590 28.738 0.030 0.000 0.894 96 Q HN 0.777 nan 8.270 nan 0.000 0.438 97 N N 0.561 119.281 118.700 0.033 0.000 2.410 97 N HA 0.263 5.003 4.740 -0.000 0.000 0.231 97 N C -0.859 174.669 175.510 0.030 0.000 1.172 97 N CA -0.643 52.424 53.050 0.028 0.000 0.849 97 N CB 0.529 39.030 38.487 0.023 0.000 1.116 97 N HN 0.124 nan 8.380 nan 0.000 0.485 98 A N 0.499 123.342 122.820 0.037 0.000 2.279 98 A HA 0.381 4.701 4.320 -0.000 0.000 0.303 98 A C 1.211 178.815 177.584 0.032 0.000 1.108 98 A CA -0.462 51.598 52.037 0.038 0.000 0.830 98 A CB 1.175 20.205 19.000 0.050 0.000 1.106 98 A HN 0.229 nan 8.150 nan 0.000 0.493 99 R N 0.442 120.959 120.500 0.028 0.000 2.055 99 R HA 0.385 4.725 4.340 -0.000 0.000 0.221 99 R C 0.434 176.749 176.300 0.024 0.000 1.154 99 R CA 1.768 57.882 56.100 0.023 0.000 0.975 99 R CB -0.217 30.094 30.300 0.018 0.000 0.869 99 R HN 0.988 nan 8.270 nan 0.000 0.437 100 A N 0.020 122.857 122.820 0.028 0.000 2.498 100 A HA 0.640 4.960 4.320 -0.000 0.000 0.298 100 A C -1.857 175.750 177.584 0.038 0.000 1.075 100 A CA -0.705 51.350 52.037 0.029 0.000 0.714 100 A CB 1.546 20.559 19.000 0.022 0.000 1.299 100 A HN 0.215 nan 8.150 nan 0.000 0.407 101 L N 0.806 122.054 121.223 0.042 0.000 2.356 101 L HA 0.663 5.003 4.340 -0.000 0.000 0.277 101 L C -0.765 176.134 176.870 0.048 0.000 0.996 101 L CA -0.113 54.759 54.840 0.052 0.000 0.822 101 L CB 1.586 43.679 42.059 0.056 0.000 1.256 101 L HN 0.620 nan 8.230 nan 0.000 0.413 102 K N 6.994 127.416 120.400 0.037 0.000 2.575 102 K HA 0.428 4.748 4.320 -0.000 0.000 0.236 102 K C -0.998 175.598 176.600 -0.007 0.000 0.976 102 K CA -0.422 55.863 56.287 -0.003 0.000 0.985 102 K CB 1.875 34.361 32.500 -0.024 0.000 1.198 102 K HN 0.643 nan 8.250 nan 0.000 0.464 103 I N 2.516 123.073 120.570 -0.022 0.000 2.342 103 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 103 I C -0.954 175.069 176.117 -0.157 0.000 1.010 103 I CA -0.106 61.196 61.300 0.003 0.000 1.308 103 I CB 0.386 38.466 38.000 0.133 0.000 1.400 103 I HN 0.488 nan 8.210 nan 0.000 0.488 104 K N 7.144 127.508 120.400 -0.059 0.000 2.535 104 K HA 0.307 4.627 4.320 -0.000 0.000 0.250 104 K C -1.502 175.127 176.600 0.048 0.000 0.948 104 K CA -0.855 55.367 56.287 -0.108 0.000 0.796 104 K CB 1.752 34.178 32.500 -0.123 0.000 1.216 104 K HN 0.594 nan 8.250 nan 0.000 0.432 105 L N 3.331 124.640 121.223 0.143 0.000 2.513 105 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 105 L C -0.243 176.661 176.870 0.055 0.000 1.187 105 L CA 1.337 56.262 54.840 0.141 0.000 0.895 105 L CB 0.916 43.079 42.059 0.173 0.000 1.147 105 L HN 0.755 nan 8.230 nan 0.000 0.483 106 T N 3.357 117.935 114.554 0.040 0.000 2.858 106 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 106 T C -0.447 174.253 174.700 0.000 0.000 1.052 106 T CA -0.571 61.532 62.100 0.005 0.000 1.009 106 T CB 1.126 69.985 68.868 -0.015 0.000 1.241 106 T HN 0.669 nan 8.240 nan 0.000 0.542 107 N N 0.298 118.983 118.700 -0.026 0.000 2.570 107 N HA 0.207 4.947 4.740 -0.000 0.000 0.261 107 N C 0.379 175.850 175.510 -0.064 0.000 1.540 107 N CA -0.150 52.885 53.050 -0.025 0.000 0.959 107 N CB 0.187 38.680 38.487 0.010 0.000 1.449 107 N HN 0.540 nan 8.380 nan 0.000 0.519 108 K N -0.321 120.011 120.400 -0.114 0.000 1.969 108 K HA -0.030 4.289 4.320 -0.000 0.000 0.220 108 K C 1.148 177.606 176.600 -0.237 0.000 1.040 108 K CA 1.186 57.366 56.287 -0.179 0.000 0.981 108 K CB -0.197 32.205 32.500 -0.164 0.000 0.746 108 K HN 0.362 nan 8.250 nan 0.000 0.444 109 H N -0.613 118.335 119.070 -0.203 0.000 2.355 109 H HA 0.061 4.617 4.556 0.001 0.000 0.303 109 H C 0.428 175.788 175.328 0.052 0.000 1.061 109 H CA 1.041 57.033 56.048 -0.092 0.000 1.368 109 H CB 0.314 30.009 29.762 -0.111 0.000 1.412 109 H HN 0.177 nan 8.280 nan 0.000 0.523 110 F N -1.726 118.317 119.950 0.154 0.000 2.668 110 F HA 0.504 5.030 4.527 -0.001 0.000 0.309 110 F C -3.050 172.795 175.800 0.075 0.000 1.117 110 F CA -3.429 54.625 58.000 0.091 0.000 0.951 110 F CB 0.438 39.486 39.000 0.081 0.000 1.323 110 F HN -0.333 nan 8.300 nan 0.000 0.451 111 P HA 0.081 nan 4.420 nan 0.000 0.255 111 P C -0.684 176.722 177.300 0.176 0.000 1.173 111 P CA 0.350 63.546 63.100 0.160 0.000 0.780 111 P CB -0.032 31.761 31.700 0.156 0.000 0.758 112 C N 3.424 122.769 119.300 0.076 0.000 3.161 112 C HA 0.589 5.049 4.460 -0.000 0.000 0.330 112 C C -0.260 174.775 174.990 0.074 0.000 1.396 112 C CA -0.426 58.638 59.018 0.076 0.000 1.536 112 C CB 1.684 29.410 27.740 -0.023 0.000 1.978 112 C HN 0.365 nan 8.230 nan 0.000 0.454 113 L N 1.912 123.191 121.223 0.092 0.000 2.445 113 L HA 0.381 4.721 4.340 -0.000 0.000 0.252 113 L C 0.126 177.063 176.870 0.112 0.000 1.105 113 L CA 0.447 55.355 54.840 0.112 0.000 0.943 113 L CB 0.343 42.478 42.059 0.128 0.000 1.277 113 L HN 0.783 nan 8.230 nan 0.000 0.465 114 T N 2.659 117.262 114.554 0.082 0.000 2.867 114 T HA 0.219 4.569 4.350 -0.000 0.000 0.297 114 T C 0.203 174.961 174.700 0.097 0.000 0.989 114 T CA 0.126 62.270 62.100 0.074 0.000 1.159 114 T CB 0.463 69.349 68.868 0.031 0.000 0.928 114 T HN 0.241 nan 8.240 nan 0.000 0.538 115 V N 5.026 125.023 119.914 0.139 0.000 2.239 115 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 115 V C 0.590 176.781 176.094 0.160 0.000 1.056 115 V CA -0.896 61.499 62.300 0.158 0.000 0.830 115 V CB 0.402 32.339 31.823 0.189 0.000 1.090 115 V HN 1.038 nan 8.190 nan 0.000 0.459 116 S N 3.998 119.752 115.700 0.089 0.000 2.548 116 S HA 0.666 5.136 4.470 -0.000 0.000 0.277 116 S C -0.460 174.185 174.600 0.075 0.000 1.315 116 S CA -0.529 57.708 58.200 0.061 0.000 1.050 116 S CB 1.589 64.801 63.200 0.021 0.000 0.918 116 S HN 0.328 nan 8.310 nan 0.000 0.497 117 V N 2.881 122.839 119.914 0.074 0.000 2.588 117 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 117 V C -0.183 175.939 176.094 0.046 0.000 1.042 117 V CA -0.745 61.600 62.300 0.075 0.000 0.877 117 V CB 1.667 33.559 31.823 0.115 0.000 0.996 117 V HN 1.023 nan 8.190 nan 0.000 0.425 118 E N 4.643 124.866 120.200 0.038 0.000 2.081 118 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 118 E C -1.383 175.234 176.600 0.028 0.000 0.950 118 E CA -0.519 55.896 56.400 0.026 0.000 0.776 118 E CB 0.960 30.671 29.700 0.019 0.000 1.094 118 E HN 0.633 nan 8.360 nan 0.000 0.402 119 L N 5.958 127.196 121.223 0.026 0.000 2.264 119 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 119 L C -0.098 176.783 176.870 0.018 0.000 1.044 119 L CA -0.672 54.183 54.840 0.025 0.000 0.807 119 L CB 0.855 42.931 42.059 0.028 0.000 1.192 119 L HN 0.470 nan 8.230 nan 0.000 0.425 120 L N 2.333 123.566 121.223 0.017 0.000 2.379 120 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 120 L C 0.349 177.226 176.870 0.012 0.000 1.084 120 L CA 0.059 54.907 54.840 0.013 0.000 0.802 120 L CB 1.746 43.812 42.059 0.012 0.000 1.175 120 L HN 0.668 nan 8.230 nan 0.000 0.448 121 S N 0.438 116.143 115.700 0.009 0.000 2.752 121 S HA 0.365 4.835 4.470 -0.000 0.000 0.284 121 S C 0.534 175.138 174.600 0.006 0.000 1.189 121 S CA -0.658 57.547 58.200 0.008 0.000 0.835 121 S CB 1.478 64.683 63.200 0.008 0.000 1.192 121 S HN 0.546 nan 8.310 nan 0.000 0.506 122 M N 1.931 121.534 119.600 0.005 0.000 2.539 122 M HA 0.042 4.521 4.480 -0.000 0.000 0.261 122 M C 0.991 177.293 176.300 0.004 0.000 1.069 122 M CA 0.571 55.874 55.300 0.004 0.000 1.081 122 M CB -1.932 30.671 32.600 0.004 0.000 1.412 122 M HN 0.656 nan 8.290 nan 0.000 0.482 123 S N -0.961 114.741 115.700 0.004 0.000 2.565 123 S HA 0.220 4.690 4.470 -0.000 0.000 0.274 123 S C 1.204 175.806 174.600 0.003 0.000 1.309 123 S CA -0.214 57.988 58.200 0.003 0.000 1.043 123 S CB 2.031 65.233 63.200 0.003 0.000 0.939 123 S HN 0.255 nan 8.310 nan 0.000 0.504 124 S N 2.616 118.317 115.700 0.002 0.000 2.383 124 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 124 S C 0.862 175.463 174.600 0.001 0.000 1.026 124 S CA 0.620 58.821 58.200 0.002 0.000 0.981 124 S CB -0.586 62.615 63.200 0.001 0.000 0.818 124 S HN 0.789 nan 8.310 nan 0.000 0.472 125 S N 2.518 118.219 115.700 0.001 0.000 2.549 125 S HA 0.279 4.748 4.470 -0.000 0.000 0.283 125 S C 0.043 174.644 174.600 0.002 0.000 1.320 125 S CA -0.350 57.850 58.200 0.001 0.000 1.058 125 S CB 1.082 64.282 63.200 -0.000 0.000 0.882 125 S HN 0.654 nan 8.310 nan 0.000 0.498 126 S N 4.143 119.844 115.700 0.001 0.000 2.545 126 S HA 0.403 4.873 4.470 -0.000 0.000 0.275 126 S C -0.247 174.355 174.600 0.002 0.000 1.299 126 S CA -1.073 57.129 58.200 0.003 0.000 1.048 126 S CB 0.494 63.696 63.200 0.003 0.000 0.938 126 S HN 0.529 nan 8.310 nan 0.000 0.496 127 R N 2.186 122.689 120.500 0.005 0.000 2.357 127 R HA 0.523 4.863 4.340 -0.000 0.000 0.296 127 R C -0.482 175.821 176.300 0.005 0.000 1.052 127 R CA -0.329 55.774 56.100 0.005 0.000 0.988 127 R CB 0.059 30.364 30.300 0.008 0.000 1.025 127 R HN 0.732 nan 8.270 nan 0.000 0.469 128 I N 1.996 122.564 120.570 -0.002 0.000 2.499 128 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 128 I C -0.596 175.509 176.117 -0.021 0.000 1.048 128 I CA -1.102 60.195 61.300 -0.005 0.000 1.062 128 I CB 2.403 40.397 38.000 -0.009 0.000 1.238 128 I HN 0.088 nan 8.210 nan 0.000 0.426 129 V N 4.142 124.044 119.914 -0.020 0.000 2.407 129 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 129 V C 0.059 176.085 176.094 -0.114 0.000 1.018 129 V CA -0.517 61.735 62.300 -0.079 0.000 0.842 129 V CB 1.857 33.661 31.823 -0.032 0.000 0.996 129 V HN 0.848 nan 8.190 nan 0.000 0.426 130 T N 1.360 115.798 114.554 -0.193 0.000 2.797 130 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 130 T C -0.597 173.937 174.700 -0.277 0.000 0.991 130 T CA -0.646 61.371 62.100 -0.139 0.000 0.979 130 T CB 1.002 69.830 68.868 -0.066 0.000 0.943 130 T HN 0.624 nan 8.240 nan 0.000 0.444 131 H N 2.672 121.760 119.070 0.029 0.000 2.466 131 H HA 0.320 4.875 4.556 -0.001 0.000 0.338 131 H C -0.864 174.484 175.328 0.033 0.000 1.091 131 H CA -0.747 55.322 56.048 0.035 0.000 1.207 131 H CB 1.665 31.456 29.762 0.048 0.000 1.466 131 H HN 0.682 nan 8.280 nan 0.000 0.493 132 D N 4.455 124.928 120.400 0.122 0.000 2.485 132 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 132 D C 0.483 176.851 176.300 0.113 0.000 1.112 132 D CA -0.226 53.816 54.000 0.070 0.000 0.911 132 D CB 0.865 41.655 40.800 -0.017 0.000 1.019 132 D HN 0.410 nan 8.370 nan 0.000 0.516 133 I N 3.302 123.948 120.570 0.128 0.000 2.421 133 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 133 I C -2.030 174.183 176.117 0.160 0.000 1.089 133 I CA -1.682 59.700 61.300 0.136 0.000 1.354 133 I CB 0.403 38.475 38.000 0.120 0.000 1.413 133 I HN -0.130 nan 8.210 nan 0.000 0.513 134 P HA 0.065 nan 4.420 nan 0.000 0.261 134 P C -0.495 176.913 177.300 0.179 0.000 1.183 134 P CA 0.195 63.466 63.100 0.284 0.000 0.761 134 P CB 0.564 32.408 31.700 0.239 0.000 0.785 135 I N 3.289 123.969 120.570 0.183 0.000 2.863 135 I HA 0.460 4.630 4.170 -0.000 0.000 0.311 135 I C 0.011 176.195 176.117 0.111 0.000 1.026 135 I CA -0.844 60.530 61.300 0.122 0.000 1.077 135 I CB 1.801 39.862 38.000 0.102 0.000 1.262 135 I HN 0.104 nan 8.210 nan 0.000 0.461 136 K N 5.182 125.633 120.400 0.085 0.000 2.701 136 K HA 0.428 4.748 4.320 -0.000 0.000 0.212 136 K C -1.722 174.929 176.600 0.085 0.000 1.035 136 K CA -0.498 55.836 56.287 0.079 0.000 1.048 136 K CB 0.920 33.457 32.500 0.063 0.000 1.234 136 K HN 0.418 nan 8.250 nan 0.000 0.540 137 V N 4.998 124.969 119.914 0.095 0.000 2.557 137 V HA 0.001 4.121 4.120 -0.000 0.000 0.301 137 V C 0.719 176.901 176.094 0.146 0.000 1.026 137 V CA -0.011 62.361 62.300 0.120 0.000 1.137 137 V CB 0.147 32.043 31.823 0.122 0.000 0.917 137 V HN 0.581 nan 8.190 nan 0.000 0.484 138 I N 7.346 128.036 120.570 0.200 0.000 2.342 138 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 138 I C -1.886 174.438 176.117 0.345 0.000 1.010 138 I CA -2.573 58.860 61.300 0.221 0.000 1.308 138 I CB 1.110 39.222 38.000 0.187 0.000 1.400 138 I HN 0.435 nan 8.210 nan 0.000 0.488 139 P HA 0.138 nan 4.420 nan 0.000 0.269 139 P C 0.655 177.918 177.300 -0.061 0.000 1.217 139 P CA -0.192 62.952 63.100 0.073 0.000 0.783 139 P CB 0.453 32.158 31.700 0.008 0.000 0.898 140 R N 1.449 121.647 120.500 -0.503 0.000 2.200 140 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 140 R C 1.618 177.637 176.300 -0.468 0.000 1.127 140 R CA 1.229 56.638 56.100 -1.152 0.000 0.989 140 R CB -0.488 29.227 30.300 -0.975 0.000 0.869 140 R HN 0.511 nan 8.270 nan 0.000 0.459 141 K N 0.831 121.103 120.400 -0.213 0.000 2.103 141 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 141 K C 1.671 178.252 176.600 -0.031 0.000 1.048 141 K CA 1.132 57.359 56.287 -0.100 0.000 0.930 141 K CB -0.040 32.421 32.500 -0.064 0.000 0.716 141 K HN 0.217 nan 8.250 nan 0.000 0.444 142 L N -0.901 120.338 121.223 0.027 0.000 2.607 142 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 142 L C 1.219 178.109 176.870 0.034 0.000 1.123 142 L CA -0.425 54.437 54.840 0.037 0.000 0.890 142 L CB -0.095 41.985 42.059 0.036 0.000 1.103 142 L HN 0.204 nan 8.230 nan 0.000 0.468 143 W N 1.153 122.267 121.300 -0.309 0.000 2.341 143 W HA -0.205 4.455 4.660 -0.000 0.000 0.283 143 W C 2.497 178.812 176.519 -0.339 0.000 1.215 143 W CA 1.031 58.045 57.345 -0.552 0.000 1.211 143 W CB -0.251 28.977 29.460 -0.386 0.000 1.131 143 W HN 0.129 nan 8.180 nan 0.000 0.552 144 K N -0.064 120.361 120.400 0.043 0.000 2.228 144 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 144 K C 0.775 177.368 176.600 -0.011 0.000 1.051 144 K CA 1.400 57.700 56.287 0.021 0.000 0.960 144 K CB -0.098 32.412 32.500 0.017 0.000 0.743 144 K HN -0.135 nan 8.250 nan 0.000 0.458 145 D N 0.411 120.797 120.400 -0.023 0.000 2.340 145 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 145 D C 0.519 176.811 176.300 -0.013 0.000 1.039 145 D CA 0.468 54.455 54.000 -0.023 0.000 0.866 145 D CB 0.461 41.251 40.800 -0.018 0.000 0.913 145 D HN 0.224 nan 8.370 nan 0.000 0.523 146 L N 0.170 121.382 121.223 -0.017 0.000 3.168 146 L HA 0.211 4.551 4.340 -0.000 0.000 0.277 146 L C 0.482 177.476 176.870 0.206 0.000 1.245 146 L CA -0.295 54.585 54.840 0.066 0.000 1.035 146 L CB 0.510 42.574 42.059 0.008 0.000 1.399 146 L HN -0.195 nan 8.230 nan 0.000 0.580 147 Q N 1.548 121.412 119.800 0.106 0.000 2.317 147 Q HA 0.120 4.460 4.340 -0.000 0.000 0.229 147 Q C 0.100 176.022 176.000 -0.130 0.000 0.984 147 Q CA -0.156 55.692 55.803 0.075 0.000 0.911 147 Q CB 0.798 29.530 28.738 -0.010 0.000 1.217 147 Q HN 0.158 nan 8.270 nan 0.000 0.501 148 E N 2.500 122.301 120.200 -0.664 0.000 2.529 148 E HA 0.033 4.383 4.350 -0.000 0.000 0.259 148 E C -1.907 174.370 176.600 -0.538 0.000 0.966 148 E CA -1.274 54.438 56.400 -1.146 0.000 0.937 148 E CB 0.288 28.905 29.700 -1.805 0.000 0.923 148 E HN 0.416 nan 8.360 nan 0.000 0.468 149 P HA -0.057 nan 4.420 nan 0.000 0.268 149 P C -0.962 176.102 177.300 -0.393 0.000 1.208 149 P CA -0.231 62.571 63.100 -0.496 0.000 0.777 149 P CB 0.508 31.611 31.700 -0.995 0.000 0.875 150 V N 0.467 120.183 119.914 -0.329 0.000 2.498 150 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 150 V C -0.152 175.849 176.094 -0.155 0.000 1.048 150 V CA -0.506 61.669 62.300 -0.208 0.000 0.967 150 V CB 1.248 32.974 31.823 -0.161 0.000 0.988 150 V HN 0.184 nan 8.190 nan 0.000 0.473 151 V N 6.991 126.831 119.914 -0.123 0.000 2.257 151 V HA 0.350 4.470 4.120 -0.000 0.000 0.269 151 V C -1.150 174.874 176.094 -0.116 0.000 1.040 151 V CA -0.725 61.490 62.300 -0.142 0.000 0.813 151 V CB 0.060 31.702 31.823 -0.301 0.000 1.065 151 V HN 0.962 nan 8.190 nan 0.000 0.457 152 P HA 0.153 nan 4.420 nan 0.000 0.298 152 P C -0.495 176.770 177.300 -0.059 0.000 1.404 152 P CA 0.015 63.075 63.100 -0.066 0.000 0.795 152 P CB 0.318 31.986 31.700 -0.053 0.000 1.842 153 D N -0.080 120.294 120.400 -0.044 0.000 2.443 153 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 153 D C -2.330 173.949 176.300 -0.034 0.000 1.097 153 D CA -1.236 52.742 54.000 -0.036 0.000 0.865 153 D CB -0.361 40.424 40.800 -0.026 0.000 1.034 153 D HN 0.060 nan 8.370 nan 0.000 0.511 154 P HA 0.068 nan 4.420 nan 0.000 0.266 154 P C 0.450 177.734 177.300 -0.026 0.000 1.215 154 P CA -0.208 62.870 63.100 -0.037 0.000 0.763 154 P CB 0.904 32.580 31.700 -0.041 0.000 0.806 155 D N 1.432 121.818 120.400 -0.022 0.000 2.149 155 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 155 D C 0.509 176.802 176.300 -0.012 0.000 0.990 155 D CA 1.451 55.443 54.000 -0.014 0.000 0.839 155 D CB 0.056 40.850 40.800 -0.010 0.000 0.948 155 D HN 0.131 nan 8.370 nan 0.000 0.460 156 V N -0.487 119.414 119.914 -0.021 0.000 2.733 156 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 156 V C -0.520 175.553 176.094 -0.036 0.000 1.084 156 V CA -0.848 61.441 62.300 -0.018 0.000 0.905 156 V CB 2.258 34.074 31.823 -0.012 0.000 1.010 156 V HN -0.095 nan 8.190 nan 0.000 0.424 157 S N 5.571 121.253 115.700 -0.030 0.000 2.269 157 S HA 0.549 5.019 4.470 -0.000 0.000 0.194 157 S C -0.659 173.907 174.600 -0.057 0.000 1.547 157 S CA -0.349 57.816 58.200 -0.058 0.000 1.186 157 S CB -0.022 63.145 63.200 -0.056 0.000 1.069 157 S HN 0.666 nan 8.310 nan 0.000 0.473 158 I N 3.497 124.035 120.570 -0.052 0.000 2.566 158 I HA 0.512 4.682 4.170 -0.000 0.000 0.303 158 I C -0.960 175.140 176.117 -0.029 0.000 0.983 158 I CA -1.038 60.267 61.300 0.008 0.000 1.235 158 I CB 0.993 39.014 38.000 0.035 0.000 1.386 158 I HN 0.481 nan 8.210 nan 0.000 0.494 159 Y N 5.676 125.982 120.300 0.011 0.000 2.411 159 Y HA 0.178 4.727 4.550 -0.000 0.000 0.333 159 Y C 0.024 175.927 175.900 0.004 0.000 1.186 159 Y CA 0.107 58.217 58.100 0.015 0.000 1.381 159 Y CB 0.864 39.337 38.460 0.021 0.000 1.273 159 Y HN 0.393 nan 8.280 nan 0.000 0.546 160 L N 6.805 128.111 121.223 0.138 0.000 2.326 160 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 160 L C -2.167 174.721 176.870 0.030 0.000 1.092 160 L CA -2.073 52.804 54.840 0.062 0.000 0.810 160 L CB 0.336 42.454 42.059 0.098 0.000 1.153 160 L HN 0.458 nan 8.230 nan 0.000 0.439 161 P HA 0.020 nan 4.420 nan 0.000 0.272 161 P C -0.992 176.275 177.300 -0.054 0.000 1.254 161 P CA -0.479 62.564 63.100 -0.096 0.000 0.795 161 P CB 0.330 31.816 31.700 -0.356 0.000 1.022 162 V N 2.467 122.377 119.914 -0.006 0.000 2.475 162 V HA -0.070 4.050 4.120 -0.000 0.000 0.292 162 V C 1.411 177.482 176.094 -0.039 0.000 1.003 162 V CA 0.479 62.776 62.300 -0.004 0.000 1.120 162 V CB -1.068 30.769 31.823 0.023 0.000 0.937 162 V HN 0.390 nan 8.190 nan 0.000 0.476 163 L N 5.401 126.582 121.223 -0.069 0.000 2.129 163 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 163 L C 2.533 179.344 176.870 -0.098 0.000 1.087 163 L CA 1.876 56.645 54.840 -0.119 0.000 0.757 163 L CB -0.592 41.357 42.059 -0.184 0.000 0.896 163 L HN 0.710 nan 8.230 nan 0.000 0.434 164 K N -0.446 119.913 120.400 -0.068 0.000 2.032 164 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 164 K C 2.082 178.674 176.600 -0.015 0.000 1.048 164 K CA 1.968 58.226 56.287 -0.049 0.000 0.927 164 K CB -0.428 32.052 32.500 -0.033 0.000 0.712 164 K HN 0.284 nan 8.250 nan 0.000 0.441 165 T N 1.538 116.107 114.554 0.025 0.000 2.812 165 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 165 T C 1.770 176.541 174.700 0.118 0.000 1.042 165 T CA 1.121 63.273 62.100 0.087 0.000 1.140 165 T CB -0.108 68.858 68.868 0.164 0.000 0.870 165 T HN 0.229 nan 8.240 nan 0.000 0.445 166 M N 0.907 120.548 119.600 0.069 0.000 2.149 166 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 166 M C 2.276 178.584 176.300 0.014 0.000 1.064 166 M CA 1.615 56.938 55.300 0.039 0.000 1.102 166 M CB -0.106 32.423 32.600 -0.118 0.000 1.369 166 M HN 0.084 nan 8.290 nan 0.000 0.408 167 K N -0.574 119.806 120.400 -0.032 0.000 2.025 167 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 167 K C 1.769 178.355 176.600 -0.023 0.000 1.049 167 K CA 1.825 58.078 56.287 -0.056 0.000 0.933 167 K CB -0.041 32.401 32.500 -0.097 0.000 0.714 167 K HN 0.293 nan 8.250 nan 0.000 0.438 168 S N 0.524 116.221 115.700 -0.005 0.000 2.383 168 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 168 S C 1.934 176.544 174.600 0.016 0.000 1.030 168 S CA 1.385 59.586 58.200 0.002 0.000 1.002 168 S CB -0.180 63.026 63.200 0.009 0.000 0.829 168 S HN 0.137 nan 8.310 nan 0.000 0.467 169 V N 1.284 121.225 119.914 0.045 0.000 2.307 169 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 169 V C 2.316 178.431 176.094 0.036 0.000 1.045 169 V CA 1.327 63.659 62.300 0.053 0.000 1.024 169 V CB -0.738 31.154 31.823 0.114 0.000 0.651 169 V HN 0.339 nan 8.190 nan 0.000 0.449 170 V N -0.122 119.810 119.914 0.031 0.000 2.407 170 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 170 V C 2.426 178.519 176.094 -0.002 0.000 1.055 170 V CA 2.001 64.308 62.300 0.013 0.000 1.049 170 V CB -0.663 31.159 31.823 -0.002 0.000 0.662 170 V HN 0.619 nan 8.190 nan 0.000 0.455 171 E N -0.049 120.146 120.200 -0.009 0.000 2.033 171 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 171 E C 2.326 178.921 176.600 -0.008 0.000 1.011 171 E CA 1.313 57.704 56.400 -0.015 0.000 0.815 171 E CB -0.161 29.527 29.700 -0.020 0.000 0.755 171 E HN 0.437 nan 8.360 nan 0.000 0.451 172 K N 0.180 120.579 120.400 -0.002 0.000 2.148 172 K HA -0.052 4.267 4.320 -0.000 0.000 0.204 172 K C 2.010 178.611 176.600 0.002 0.000 1.050 172 K CA 0.963 57.250 56.287 -0.000 0.000 0.942 172 K CB -0.197 32.304 32.500 0.002 0.000 0.724 172 K HN 0.260 nan 8.250 nan 0.000 0.446 173 M N 0.529 120.132 119.600 0.005 0.000 2.319 173 M HA -0.088 4.391 4.480 -0.000 0.000 0.265 173 M C 2.207 178.509 176.300 0.004 0.000 1.068 173 M CA 1.151 56.455 55.300 0.007 0.000 1.118 173 M CB -0.153 32.454 32.600 0.012 0.000 1.395 173 M HN 0.027 nan 8.290 nan 0.000 0.435 174 K N 0.661 121.060 120.400 -0.002 0.000 2.147 174 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 174 K C 1.263 177.860 176.600 -0.004 0.000 1.049 174 K CA 1.150 57.433 56.287 -0.007 0.000 0.936 174 K CB 0.037 32.530 32.500 -0.013 0.000 0.722 174 K HN 0.290 nan 8.250 nan 0.000 0.446 175 N N 0.818 119.517 118.700 -0.002 0.000 2.573 175 N HA -0.091 4.649 4.740 -0.000 0.000 0.187 175 N C 1.249 176.762 175.510 0.006 0.000 1.107 175 N CA 0.686 53.736 53.050 0.000 0.000 0.918 175 N CB 0.138 38.625 38.487 -0.001 0.000 0.966 175 N HN 0.280 nan 8.380 nan 0.000 0.448 176 I N -1.388 119.187 120.570 0.009 0.000 2.962 176 I HA 0.094 4.264 4.170 -0.000 0.000 0.246 176 I C 0.920 177.053 176.117 0.027 0.000 1.091 176 I CA 0.594 61.905 61.300 0.018 0.000 1.469 176 I CB -0.684 37.327 38.000 0.019 0.000 1.324 176 I HN -0.135 nan 8.210 nan 0.000 0.461 177 S N 0.072 115.789 115.700 0.029 0.000 2.588 177 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 177 S C 0.289 174.894 174.600 0.007 0.000 1.130 177 S CA -0.564 57.664 58.200 0.047 0.000 0.855 177 S CB 1.486 64.743 63.200 0.096 0.000 1.116 177 S HN 0.108 nan 8.310 nan 0.000 0.472 178 N N 0.842 119.519 118.700 -0.038 0.000 2.446 178 N HA 0.101 4.841 4.740 -0.000 0.000 0.179 178 N C -0.264 175.107 175.510 -0.232 0.000 1.054 178 N CA 0.647 53.603 53.050 -0.155 0.000 0.905 178 N CB -0.266 38.079 38.487 -0.235 0.000 0.973 178 N HN 0.611 nan 8.380 nan 0.000 0.448 179 H N -0.324 118.741 119.070 -0.007 0.000 2.488 179 H HA 0.573 5.130 4.556 0.000 0.000 0.347 179 H C -0.227 175.000 175.328 -0.168 0.000 1.174 179 H CA -0.409 55.584 56.048 -0.092 0.000 1.307 179 H CB 1.758 31.521 29.762 0.002 0.000 1.517 179 H HN -0.081 nan 8.280 nan 0.000 0.554 180 L N 1.228 122.336 121.223 -0.192 0.000 2.549 180 L HA 0.427 4.767 4.340 -0.000 0.000 0.259 180 L C -1.715 175.026 176.870 -0.215 0.000 0.934 180 L CA -0.784 53.969 54.840 -0.145 0.000 0.865 180 L CB 1.644 43.671 42.059 -0.053 0.000 1.352 180 L HN 0.430 nan 8.230 nan 0.000 0.410 181 V N 5.740 125.588 119.914 -0.109 0.000 2.334 181 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 181 V C -0.042 176.057 176.094 0.008 0.000 1.016 181 V CA -0.367 61.912 62.300 -0.035 0.000 0.832 181 V CB 1.521 33.366 31.823 0.037 0.000 0.999 181 V HN 0.594 nan 8.190 nan 0.000 0.439 182 I N 4.776 125.359 120.570 0.021 0.000 2.321 182 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 182 I C -0.175 175.961 176.117 0.032 0.000 0.998 182 I CA -0.032 61.289 61.300 0.035 0.000 1.227 182 I CB 0.930 38.957 38.000 0.044 0.000 1.368 182 I HN 0.684 nan 8.210 nan 0.000 0.466 183 E N 6.508 126.733 120.200 0.040 0.000 2.212 183 E HA 0.770 5.119 4.350 -0.000 0.000 0.268 183 E C -1.216 175.413 176.600 0.048 0.000 0.902 183 E CA -1.054 55.370 56.400 0.041 0.000 0.779 183 E CB 2.216 31.945 29.700 0.049 0.000 1.172 183 E HN 0.681 nan 8.360 nan 0.000 0.409 184 A N 2.786 125.628 122.820 0.037 0.000 2.427 184 A HA 0.549 4.869 4.320 -0.000 0.000 0.298 184 A C -0.891 176.717 177.584 0.041 0.000 1.036 184 A CA -0.802 51.260 52.037 0.041 0.000 0.701 184 A CB 1.030 20.040 19.000 0.016 0.000 1.250 184 A HN 0.560 nan 8.150 nan 0.000 0.412 185 N N 0.384 119.117 118.700 0.054 0.000 2.818 185 N HA 0.573 5.313 4.740 -0.000 0.000 0.312 185 N C 0.899 176.435 175.510 0.044 0.000 1.368 185 N CA -0.464 52.615 53.050 0.048 0.000 0.817 185 N CB 0.049 38.570 38.487 0.057 0.000 1.116 185 N HN 0.490 nan 8.380 nan 0.000 0.519 186 L N -0.191 121.058 121.223 0.044 0.000 2.500 186 L HA 0.231 4.571 4.340 -0.000 0.000 0.219 186 L C 0.020 176.920 176.870 0.050 0.000 1.057 186 L CA 0.439 55.305 54.840 0.043 0.000 0.854 186 L CB 0.109 42.188 42.059 0.034 0.000 1.078 186 L HN 0.215 nan 8.230 nan 0.000 0.480 187 D N 1.276 121.706 120.400 0.050 0.000 2.400 187 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 187 D C 1.142 177.480 176.300 0.065 0.000 1.184 187 D CA 0.556 54.587 54.000 0.051 0.000 0.853 187 D CB -0.102 40.724 40.800 0.044 0.000 0.944 187 D HN 0.287 nan 8.370 nan 0.000 0.501 188 G N 1.295 110.140 108.800 0.075 0.000 2.298 188 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.287 188 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.287 188 G C -0.200 174.766 174.900 0.109 0.000 1.075 188 G CA -0.336 44.820 45.100 0.093 0.000 0.960 188 G HN 0.392 nan 8.290 nan 0.000 0.502 189 E N -0.499 119.765 120.200 0.107 0.000 2.101 189 E HA 0.463 4.813 4.350 -0.000 0.000 0.260 189 E C -0.281 176.406 176.600 0.146 0.000 0.897 189 E CA -0.907 55.575 56.400 0.138 0.000 0.744 189 E CB 1.679 31.451 29.700 0.121 0.000 1.140 189 E HN 0.213 nan 8.360 nan 0.000 0.419 190 L N 3.783 125.123 121.223 0.196 0.000 2.289 190 L HA 0.404 4.744 4.340 -0.000 0.000 0.285 190 L C -1.045 175.990 176.870 0.276 0.000 1.049 190 L CA -0.367 54.580 54.840 0.177 0.000 0.804 190 L CB 0.779 42.884 42.059 0.078 0.000 1.195 190 L HN 0.306 nan 8.230 nan 0.000 0.428 191 N N 5.282 124.081 118.700 0.165 0.000 2.269 191 N HA 0.573 5.313 4.740 -0.000 0.000 0.304 191 N C -1.447 174.108 175.510 0.074 0.000 1.072 191 N CA -0.301 52.804 53.050 0.091 0.000 0.802 191 N CB 2.284 40.777 38.487 0.009 0.000 1.348 191 N HN 0.527 nan 8.380 nan 0.000 0.484 192 L N 1.708 122.958 121.223 0.046 0.000 2.316 192 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 192 L C -0.102 176.757 176.870 -0.019 0.000 1.006 192 L CA -0.526 54.340 54.840 0.045 0.000 0.836 192 L CB 1.179 43.305 42.059 0.111 0.000 1.221 192 L HN 0.217 nan 8.230 nan 0.000 0.418 193 K N 5.690 126.084 120.400 -0.010 0.000 2.323 193 K HA 0.651 4.971 4.320 -0.000 0.000 0.259 193 K C -0.884 175.717 176.600 0.001 0.000 0.947 193 K CA -0.573 55.706 56.287 -0.012 0.000 0.819 193 K CB 2.749 35.250 32.500 0.000 0.000 1.109 193 K HN 0.542 nan 8.250 nan 0.000 0.429 194 I N -0.714 119.861 120.570 0.009 0.000 2.509 194 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 194 I C -1.001 175.137 176.117 0.036 0.000 1.020 194 I CA -0.663 60.651 61.300 0.024 0.000 1.088 194 I CB 2.031 40.044 38.000 0.023 0.000 1.267 194 I HN 0.498 nan 8.210 nan 0.000 0.430 195 E N 4.834 125.066 120.200 0.054 0.000 2.265 195 E HA 0.407 4.757 4.350 -0.000 0.000 0.262 195 E C -0.986 175.647 176.600 0.055 0.000 0.889 195 E CA -0.687 55.743 56.400 0.050 0.000 0.789 195 E CB 2.528 32.257 29.700 0.049 0.000 1.221 195 E HN 0.855 nan 8.360 nan 0.000 0.414 196 T N -0.839 113.741 114.554 0.045 0.000 2.940 196 T HA 0.330 4.680 4.350 -0.000 0.000 0.288 196 T C 0.447 175.165 174.700 0.031 0.000 1.045 196 T CA -0.947 61.179 62.100 0.044 0.000 1.018 196 T CB 1.308 70.203 68.868 0.045 0.000 1.151 196 T HN 0.316 nan 8.240 nan 0.000 0.529 197 E N 0.266 120.482 120.200 0.028 0.000 2.379 197 E HA 0.274 4.624 4.350 -0.000 0.000 0.209 197 E C 0.124 176.736 176.600 0.019 0.000 1.284 197 E CA 0.004 56.416 56.400 0.020 0.000 1.333 197 E CB -0.125 29.585 29.700 0.018 0.000 1.307 197 E HN 0.490 nan 8.360 nan 0.000 0.441 198 L N -1.792 119.443 121.223 0.020 0.000 2.598 198 L HA 0.122 4.462 4.340 -0.000 0.000 0.284 198 L C -1.016 175.864 176.870 0.018 0.000 1.073 198 L CA 0.384 55.235 54.840 0.018 0.000 1.361 198 L CB 1.364 43.434 42.059 0.017 0.000 2.544 198 L HN -0.127 nan 8.230 nan 0.000 0.561 199 V N 0.267 120.194 119.914 0.021 0.000 2.760 199 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 199 V C -1.017 175.091 176.094 0.023 0.000 1.077 199 V CA -0.722 61.590 62.300 0.020 0.000 0.910 199 V CB 1.698 33.532 31.823 0.019 0.000 1.008 199 V HN 0.182 nan 8.190 nan 0.000 0.424 200 C N 4.246 123.559 119.300 0.022 0.000 2.396 200 C HA 0.806 5.266 4.460 -0.000 0.000 0.321 200 C C -0.168 174.833 174.990 0.019 0.000 1.233 200 C CA -0.692 58.340 59.018 0.023 0.000 1.440 200 C CB 1.251 29.006 27.740 0.026 0.000 2.110 200 C HN 0.651 nan 8.230 nan 0.000 0.473 201 V N 3.239 123.162 119.914 0.014 0.000 2.531 201 V HA 0.678 4.798 4.120 -0.000 0.000 0.301 201 V C -0.188 175.897 176.094 -0.015 0.000 1.034 201 V CA -0.129 62.174 62.300 0.004 0.000 0.865 201 V CB 2.138 33.963 31.823 0.003 0.000 0.995 201 V HN 0.947 nan 8.190 nan 0.000 0.424 202 T N 2.827 117.361 114.554 -0.034 0.000 2.881 202 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 202 T C -0.203 174.356 174.700 -0.236 0.000 0.990 202 T CA -0.384 61.638 62.100 -0.129 0.000 0.976 202 T CB 1.555 70.351 68.868 -0.119 0.000 0.970 202 T HN 0.647 nan 8.240 nan 0.000 0.438 203 T N 3.923 118.314 114.554 -0.271 0.000 2.829 203 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 203 T C -0.476 173.954 174.700 -0.449 0.000 0.990 203 T CA -0.680 61.246 62.100 -0.290 0.000 1.028 203 T CB 0.450 69.216 68.868 -0.169 0.000 0.951 203 T HN 0.495 nan 8.240 nan 0.000 0.460 204 H N 2.811 121.743 119.070 -0.229 0.000 2.638 204 H HA 0.337 4.893 4.556 -0.000 0.000 0.317 204 H C -0.871 174.296 175.328 -0.269 0.000 1.006 204 H CA -0.401 55.565 56.048 -0.137 0.000 1.222 204 H CB 0.657 30.376 29.762 -0.072 0.000 1.419 204 H HN 0.450 nan 8.280 nan 0.000 0.489 205 F N 2.123 122.138 119.950 0.108 0.000 2.425 205 F HA 0.449 4.976 4.527 -0.001 0.000 0.331 205 F C 0.582 176.431 175.800 0.083 0.000 1.085 205 F CA -0.462 57.587 58.000 0.082 0.000 1.028 205 F CB 1.584 40.621 39.000 0.062 0.000 1.177 205 F HN 0.223 nan 8.300 nan 0.000 0.487 206 K N 0.385 120.930 120.400 0.241 0.000 2.533 206 K HA 0.356 4.676 4.320 -0.000 0.000 0.272 206 K C -1.346 175.329 176.600 0.125 0.000 0.985 206 K CA -0.940 55.438 56.287 0.152 0.000 0.876 206 K CB 2.082 34.639 32.500 0.096 0.000 1.452 206 K HN 0.497 nan 8.250 nan 0.000 0.439 207 D N 0.307 120.761 120.400 0.090 0.000 3.090 207 D HA -0.148 4.492 4.640 -0.000 0.000 0.215 207 D C -0.804 175.533 176.300 0.062 0.000 1.140 207 D CA 0.854 54.892 54.000 0.064 0.000 0.937 207 D CB -1.460 39.371 40.800 0.051 0.000 1.108 207 D HN 0.318 nan 8.370 nan 0.000 0.420 208 L N 0.803 122.079 121.223 0.089 0.000 2.295 208 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 208 L C 1.813 178.746 176.870 0.105 0.000 1.079 208 L CA -0.260 54.639 54.840 0.097 0.000 0.830 208 L CB 0.990 43.124 42.059 0.124 0.000 1.200 208 L HN 0.039 nan 8.230 nan 0.000 0.438 209 G N 2.610 111.433 108.800 0.037 0.000 2.744 209 G HA2 0.152 4.112 3.960 -0.000 0.000 0.257 209 G HA3 0.152 4.112 3.960 -0.000 0.000 0.257 209 G C 0.205 175.295 174.900 0.315 0.000 1.244 209 G CA -0.070 45.051 45.100 0.036 0.000 0.916 209 G HN 0.948 nan 8.290 nan 0.000 0.564 210 N N -1.234 117.653 118.700 0.313 0.000 3.444 210 N HA 0.058 4.798 4.740 -0.000 0.000 0.148 210 N C -2.161 173.474 175.510 0.208 0.000 1.071 210 N CA -0.523 52.738 53.050 0.353 0.000 2.391 210 N CB -0.468 38.130 38.487 0.186 0.000 1.507 210 N HN 0.244 nan 8.380 nan 0.000 0.732 211 P HA -0.037 nan 4.420 nan 0.000 0.206 211 P C -1.437 175.916 177.300 0.088 0.000 1.142 211 P CA 1.555 64.728 63.100 0.122 0.000 0.946 211 P CB -1.041 30.731 31.700 0.120 0.000 0.777 228 A N 3.397 126.228 122.820 0.018 0.000 2.414 228 A HA 0.736 5.056 4.320 -0.000 0.000 0.286 228 A C -1.532 176.062 177.584 0.016 0.000 1.073 228 A CA -0.563 51.481 52.037 0.012 0.000 0.727 228 A CB 1.367 20.367 19.000 -0.001 0.000 1.215 228 A HN 0.805 nan 8.150 nan 0.000 0.430 229 E N 0.826 121.040 120.200 0.025 0.000 2.212 229 E HA 0.689 5.039 4.350 -0.000 0.000 0.270 229 E C -1.004 175.622 176.600 0.042 0.000 0.956 229 E CA -0.948 55.474 56.400 0.037 0.000 0.825 229 E CB 2.527 32.256 29.700 0.049 0.000 1.167 229 E HN 0.394 nan 8.360 nan 0.000 0.400 230 V N 1.120 121.066 119.914 0.053 0.000 2.888 230 V HA 0.159 4.278 4.120 -0.000 0.000 0.309 230 V C -1.079 175.079 176.094 0.108 0.000 1.114 230 V CA -0.888 61.455 62.300 0.072 0.000 0.940 230 V CB 1.808 33.656 31.823 0.041 0.000 1.021 230 V HN 0.732 nan 8.190 nan 0.000 0.426 231 H N 4.125 123.223 119.070 0.047 0.000 2.482 231 H HA 0.585 5.141 4.556 -0.000 0.000 0.231 231 H C 0.020 175.405 175.328 0.095 0.000 1.612 231 H CA -0.400 55.689 56.048 0.068 0.000 1.279 231 H CB 0.288 30.082 29.762 0.053 0.000 1.562 231 H HN 0.713 nan 8.280 nan 0.000 0.553 232 I N -0.828 119.759 120.570 0.030 0.000 2.797 232 I HA 0.318 4.488 4.170 -0.000 0.000 0.310 232 I C -0.096 176.023 176.117 0.003 0.000 0.990 232 I CA -1.110 60.224 61.300 0.057 0.000 1.228 232 I CB 1.259 39.304 38.000 0.075 0.000 1.406 232 I HN 0.301 nan 8.210 nan 0.000 0.534 233 D N 4.351 124.768 120.400 0.028 0.000 2.304 233 D HA 0.057 4.697 4.640 -0.000 0.000 0.250 233 D C 0.768 177.061 176.300 -0.012 0.000 1.107 233 D CA -0.344 53.639 54.000 -0.028 0.000 0.885 233 D CB 2.179 42.953 40.800 -0.044 0.000 1.192 233 D HN 0.848 nan 8.370 nan 0.000 0.436 234 I N 1.840 122.390 120.570 -0.034 0.000 2.454 234 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 234 I C 2.229 178.343 176.117 -0.005 0.000 1.156 234 I CA 0.648 61.940 61.300 -0.012 0.000 1.433 234 I CB 0.127 38.116 38.000 -0.018 0.000 1.082 234 I HN 0.324 nan 8.210 nan 0.000 0.432 235 R N 0.626 121.118 120.500 -0.013 0.000 2.096 235 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 235 R C 2.119 178.431 176.300 0.020 0.000 1.127 235 R CA 1.448 57.546 56.100 -0.005 0.000 0.968 235 R CB -0.175 30.117 30.300 -0.013 0.000 0.861 235 R HN 0.396 nan 8.270 nan 0.000 0.440 236 K N 0.399 120.828 120.400 0.049 0.000 2.243 236 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 236 K C 2.075 178.740 176.600 0.108 0.000 1.051 236 K CA 0.393 56.742 56.287 0.104 0.000 0.970 236 K CB 0.027 32.614 32.500 0.144 0.000 0.755 236 K HN 0.147 nan 8.250 nan 0.000 0.465 237 L N 1.258 122.527 121.223 0.077 0.000 2.093 237 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 237 L C 2.178 179.039 176.870 -0.015 0.000 1.085 237 L CA 0.751 55.622 54.840 0.051 0.000 0.755 237 L CB -0.076 42.021 42.059 0.064 0.000 0.904 237 L HN 0.120 nan 8.230 nan 0.000 0.435 238 L N -0.234 120.977 121.223 -0.021 0.000 2.141 238 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 238 L C 2.439 179.254 176.870 -0.091 0.000 1.094 238 L CA 1.669 56.475 54.840 -0.057 0.000 0.763 238 L CB -0.577 41.457 42.059 -0.040 0.000 0.908 238 L HN 0.337 nan 8.230 nan 0.000 0.437 239 Q N -1.585 118.178 119.800 -0.060 0.000 2.084 239 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 239 Q C 2.163 178.053 176.000 -0.183 0.000 0.978 239 Q CA 1.960 57.717 55.803 -0.077 0.000 0.844 239 Q CB -0.410 28.335 28.738 0.012 0.000 0.898 239 Q HN 0.566 nan 8.270 nan 0.000 0.426 240 F N 1.199 120.871 119.950 -0.464 0.000 2.134 240 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 240 F C 1.648 177.144 175.800 -0.507 0.000 1.097 240 F CA 1.178 58.733 58.000 -0.741 0.000 1.264 240 F CB -0.085 38.248 39.000 -1.112 0.000 1.001 240 F HN -0.060 nan 8.300 nan 0.000 0.479 241 L N -0.217 120.665 121.223 -0.567 0.000 2.291 241 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 241 L C 2.638 179.257 176.870 -0.417 0.000 1.120 241 L CA 0.733 55.232 54.840 -0.567 0.000 0.799 241 L CB -1.055 40.813 42.059 -0.318 0.000 0.925 241 L HN 0.255 nan 8.230 nan 0.000 0.446 242 A N 0.473 123.099 122.820 -0.323 0.000 1.930 242 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 242 A C 2.404 179.836 177.584 -0.253 0.000 1.176 242 A CA 1.302 53.199 52.037 -0.234 0.000 0.632 242 A CB -0.982 17.919 19.000 -0.165 0.000 0.819 242 A HN 0.384 nan 8.150 nan 0.000 0.445 243 G N -0.688 107.929 108.800 -0.305 0.000 2.448 243 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 243 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 243 G C 0.697 175.418 174.900 -0.299 0.000 1.127 243 G CA 0.340 45.274 45.100 -0.277 0.000 0.766 243 G HN 0.486 nan 8.290 nan 0.000 0.552 244 Q N 0.335 119.906 119.800 -0.382 0.000 2.307 244 Q HA 0.251 4.591 4.340 -0.000 0.000 0.259 244 Q C 0.458 176.300 176.000 -0.263 0.000 0.998 244 Q CA 0.151 55.745 55.803 -0.349 0.000 0.923 244 Q CB 1.438 29.914 28.738 -0.437 0.000 1.196 244 Q HN 0.485 nan 8.270 nan 0.000 0.416 245 Q N 0.596 120.261 119.800 -0.225 0.000 2.281 245 Q HA 0.234 4.574 4.340 -0.000 0.000 0.215 245 Q C -0.028 175.876 176.000 -0.159 0.000 0.867 245 Q CA 0.019 55.719 55.803 -0.171 0.000 0.940 245 Q CB 1.449 30.103 28.738 -0.140 0.000 1.111 245 Q HN 0.360 nan 8.270 nan 0.000 0.513 246 V N 0.903 120.690 119.914 -0.211 0.000 2.971 246 V HA 0.322 4.441 4.120 -0.000 0.000 0.309 246 V C -1.582 174.391 176.094 -0.201 0.000 1.130 246 V CA -1.036 61.148 62.300 -0.194 0.000 0.964 246 V CB 2.211 33.894 31.823 -0.233 0.000 1.029 246 V HN 0.136 nan 8.190 nan 0.000 0.427 247 N N 6.132 124.784 118.700 -0.080 0.000 2.434 247 N HA 0.275 5.014 4.740 -0.000 0.000 0.268 247 N C -2.606 172.962 175.510 0.097 0.000 1.256 247 N CA -0.846 52.195 53.050 -0.015 0.000 0.914 247 N CB 0.551 39.051 38.487 0.022 0.000 1.088 247 N HN 0.504 nan 8.380 nan 0.000 0.478 248 P HA 0.046 nan 4.420 nan 0.000 0.269 248 P C 0.715 178.164 177.300 0.248 0.000 1.215 248 P CA -0.109 63.167 63.100 0.292 0.000 0.780 248 P CB 0.399 32.180 31.700 0.135 0.000 0.898 249 T N -1.797 112.879 114.554 0.204 0.000 3.219 249 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 249 T C 0.300 175.063 174.700 0.104 0.000 1.099 249 T CA 0.059 62.206 62.100 0.078 0.000 0.988 249 T CB -0.453 68.390 68.868 -0.042 0.000 0.999 249 T HN 0.427 nan 8.240 nan 0.000 0.550 250 K N 0.246 120.728 120.400 0.137 0.000 2.579 250 K HA 0.526 4.846 4.320 -0.000 0.000 0.283 250 K C -2.108 174.568 176.600 0.127 0.000 1.069 250 K CA -0.441 55.934 56.287 0.146 0.000 0.977 250 K CB 1.243 33.814 32.500 0.118 0.000 1.334 250 K HN 0.101 nan 8.250 nan 0.000 0.462 251 A N 6.199 129.100 122.820 0.135 0.000 2.409 251 A HA 0.575 4.894 4.320 -0.000 0.000 0.300 251 A C -1.248 176.339 177.584 0.004 0.000 1.273 251 A CA -0.650 51.448 52.037 0.102 0.000 0.774 251 A CB 0.392 19.466 19.000 0.122 0.000 1.144 251 A HN 0.583 nan 8.150 nan 0.000 0.472 252 L N 1.556 122.742 121.223 -0.061 0.000 2.346 252 L HA 0.515 4.854 4.340 -0.000 0.000 0.276 252 L C -0.399 176.386 176.870 -0.142 0.000 1.006 252 L CA -0.675 54.053 54.840 -0.187 0.000 0.817 252 L CB 2.077 43.992 42.059 -0.240 0.000 1.272 252 L HN 0.691 nan 8.230 nan 0.000 0.421 253 C N 3.707 122.903 119.300 -0.173 0.000 2.357 253 C HA 0.347 4.807 4.460 -0.000 0.000 0.300 253 C C 0.077 174.903 174.990 -0.273 0.000 1.074 253 C CA -0.811 58.024 59.018 -0.306 0.000 1.566 253 C CB -1.149 26.472 27.740 -0.197 0.000 1.791 253 C HN 0.811 nan 8.230 nan 0.000 0.415 254 N N 4.819 123.374 118.700 -0.242 0.000 2.411 254 N HA 0.405 5.145 4.740 -0.000 0.000 0.259 254 N C -0.651 174.771 175.510 -0.147 0.000 1.103 254 N CA 0.068 53.052 53.050 -0.110 0.000 0.954 254 N CB 0.738 39.257 38.487 0.053 0.000 1.085 254 N HN 0.617 nan 8.380 nan 0.000 0.485 255 I N 2.271 122.774 120.570 -0.112 0.000 2.441 255 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 255 I C -0.386 175.702 176.117 -0.048 0.000 0.994 255 I CA -1.059 60.185 61.300 -0.094 0.000 1.144 255 I CB 1.976 39.926 38.000 -0.084 0.000 1.314 255 I HN 0.122 nan 8.210 nan 0.000 0.445 256 V N 5.441 125.336 119.914 -0.032 0.000 2.334 256 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 256 V C 0.933 177.025 176.094 -0.005 0.000 1.016 256 V CA -0.583 61.707 62.300 -0.015 0.000 0.832 256 V CB 1.210 33.028 31.823 -0.009 0.000 0.999 256 V HN 0.770 nan 8.190 nan 0.000 0.439 257 N N 5.286 123.985 118.700 -0.002 0.000 2.242 257 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 257 N C 1.376 176.894 175.510 0.013 0.000 1.005 257 N CA 1.946 55.001 53.050 0.007 0.000 0.877 257 N CB 0.066 38.557 38.487 0.007 0.000 0.983 257 N HN 0.734 nan 8.380 nan 0.000 0.439 258 N N 0.525 119.231 118.700 0.009 0.000 2.020 258 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 258 N C 0.257 175.780 175.510 0.023 0.000 1.089 258 N CA 1.788 54.845 53.050 0.012 0.000 0.879 258 N CB -0.250 38.241 38.487 0.006 0.000 1.057 258 N HN 0.578 nan 8.380 nan 0.000 0.428 259 K N -1.202 119.213 120.400 0.024 0.000 3.429 259 K HA 0.343 4.663 4.320 -0.000 0.000 0.166 259 K C -0.966 175.657 176.600 0.039 0.000 1.079 259 K CA -0.260 56.049 56.287 0.037 0.000 0.750 259 K CB 0.463 32.986 32.500 0.039 0.000 0.883 259 K HN -0.002 nan 8.250 nan 0.000 0.549 260 M N 1.629 121.247 119.600 0.030 0.000 2.325 260 M HA 0.300 4.780 4.480 -0.000 0.000 0.285 260 M C -1.751 174.545 176.300 -0.007 0.000 1.119 260 M CA -0.607 54.715 55.300 0.037 0.000 0.959 260 M CB 2.582 35.214 32.600 0.053 0.000 1.737 260 M HN 0.152 nan 8.290 nan 0.000 0.486 261 V N 3.616 123.512 119.914 -0.031 0.000 2.409 261 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 261 V C -0.428 175.478 176.094 -0.313 0.000 1.017 261 V CA -0.685 61.493 62.300 -0.204 0.000 0.841 261 V CB 1.655 33.347 31.823 -0.218 0.000 1.003 261 V HN 0.799 nan 8.190 nan 0.000 0.426 262 H N 5.512 124.272 119.070 -0.517 0.000 2.504 262 H HA 0.519 5.075 4.556 -0.000 0.000 0.322 262 H C -1.848 173.033 175.328 -0.746 0.000 1.055 262 H CA -0.632 55.042 56.048 -0.624 0.000 1.231 262 H CB 1.208 30.695 29.762 -0.458 0.000 1.417 262 H HN 0.455 nan 8.280 nan 0.000 0.472 263 F N 3.537 122.881 119.950 -1.010 0.000 2.404 263 F HA 0.139 4.666 4.527 0.000 0.000 0.354 263 F C 0.341 175.623 175.800 -0.863 0.000 1.122 263 F CA -0.722 56.783 58.000 -0.824 0.000 1.080 263 F CB 1.298 39.759 39.000 -0.899 0.000 1.131 263 F HN 0.524 nan 8.300 nan 0.000 0.471 264 D N 5.150 125.302 120.400 -0.413 0.000 2.441 264 D HA 0.437 5.077 4.640 -0.000 0.000 0.231 264 D C -1.038 175.279 176.300 0.028 0.000 1.073 264 D CA -0.122 53.775 54.000 -0.172 0.000 0.850 264 D CB 0.657 41.433 40.800 -0.040 0.000 1.062 264 D HN 0.396 nan 8.370 nan 0.000 0.524 265 L N 3.098 124.388 121.223 0.112 0.000 2.330 265 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 265 L C -0.400 176.563 176.870 0.154 0.000 1.013 265 L CA -1.170 53.758 54.840 0.146 0.000 0.816 265 L CB 2.063 44.226 42.059 0.174 0.000 1.287 265 L HN 0.298 nan 8.230 nan 0.000 0.435 266 L N 1.992 123.306 121.223 0.153 0.000 2.613 266 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 266 L C -0.539 176.422 176.870 0.150 0.000 1.453 266 L CA -0.198 54.732 54.840 0.150 0.000 0.725 266 L CB -0.001 42.129 42.059 0.119 0.000 1.013 266 L HN 0.485 nan 8.230 nan 0.000 0.520 267 H N 2.200 121.324 119.070 0.090 0.000 3.026 267 H HA 0.282 4.838 4.556 0.000 0.000 0.289 267 H C 0.687 176.069 175.328 0.089 0.000 1.022 267 H CA 1.617 57.712 56.048 0.078 0.000 1.477 267 H CB 0.462 30.268 29.762 0.074 0.000 1.510 267 H HN 0.673 nan 8.280 nan 0.000 0.535 268 E N 2.365 122.413 120.200 -0.253 0.000 3.130 268 E HA -0.325 4.025 4.350 -0.000 0.000 0.381 268 E C -0.163 176.426 176.600 -0.019 0.000 1.488 268 E CA 1.629 57.931 56.400 -0.164 0.000 1.362 268 E CB -0.899 28.699 29.700 -0.170 0.000 1.656 268 E HN 0.700 nan 8.360 nan 0.000 0.504 269 D N 0.343 120.767 120.400 0.039 0.000 2.501 269 D HA 0.251 4.891 4.640 -0.000 0.000 0.224 269 D C -0.897 175.520 176.300 0.195 0.000 1.202 269 D CA 0.181 54.236 54.000 0.092 0.000 0.829 269 D CB 0.986 41.815 40.800 0.048 0.000 1.023 269 D HN -0.018 nan 8.370 nan 0.000 0.499 270 V N 1.036 121.095 119.914 0.242 0.000 2.347 270 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 270 V C 0.310 176.533 176.094 0.216 0.000 1.021 270 V CA -0.720 61.742 62.300 0.270 0.000 0.847 270 V CB 1.605 33.632 31.823 0.339 0.000 0.990 270 V HN -0.019 nan 8.190 nan 0.000 0.444 271 S N 5.098 120.918 115.700 0.200 0.000 2.554 271 S HA 0.755 5.225 4.470 -0.000 0.000 0.278 271 S C -0.882 173.851 174.600 0.222 0.000 1.242 271 S CA -0.458 57.869 58.200 0.212 0.000 1.051 271 S CB 1.069 64.413 63.200 0.241 0.000 0.986 271 S HN 0.593 nan 8.310 nan 0.000 0.502 272 L N 4.783 126.147 121.223 0.234 0.000 2.439 272 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 272 L C -1.523 175.513 176.870 0.278 0.000 0.972 272 L CA -0.166 54.827 54.840 0.256 0.000 0.836 272 L CB 1.931 44.119 42.059 0.214 0.000 1.255 272 L HN 0.594 nan 8.230 nan 0.000 0.404 273 Q N 4.515 124.525 119.800 0.351 0.000 2.322 273 Q HA 0.386 4.726 4.340 -0.000 0.000 0.265 273 Q C -1.648 174.479 176.000 0.212 0.000 0.985 273 Q CA -0.228 55.719 55.803 0.241 0.000 0.849 273 Q CB 2.372 31.384 28.738 0.456 0.000 1.274 273 Q HN 0.653 nan 8.270 nan 0.000 0.449 274 Y N 1.922 122.056 120.300 -0.276 0.000 2.376 274 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 274 Y C -1.406 174.243 175.900 -0.418 0.000 0.965 274 Y CA -0.971 57.013 58.100 -0.194 0.000 1.078 274 Y CB 1.193 39.449 38.460 -0.339 0.000 1.193 274 Y HN 0.500 nan 8.280 nan 0.000 0.452 275 F N 6.320 126.156 119.950 -0.191 0.000 2.507 275 F HA 0.618 5.144 4.527 -0.001 0.000 0.325 275 F C -0.686 175.061 175.800 -0.087 0.000 1.116 275 F CA -0.807 57.156 58.000 -0.062 0.000 0.930 275 F CB 1.502 40.477 39.000 -0.042 0.000 1.146 275 F HN 0.178 nan 8.300 nan 0.000 0.447 276 I N 4.858 125.531 120.570 0.172 0.000 2.468 276 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 276 I C -2.472 173.714 176.117 0.115 0.000 1.038 276 I CA -2.001 59.392 61.300 0.154 0.000 1.083 276 I CB 1.919 40.056 38.000 0.229 0.000 1.223 276 I HN 0.295 nan 8.210 nan 0.000 0.443 277 P HA 0.435 nan 4.420 nan 0.000 0.302 277 P C -0.576 176.774 177.300 0.083 0.000 1.301 277 P CA -0.230 62.916 63.100 0.075 0.000 0.745 277 P CB 0.748 32.482 31.700 0.057 0.000 1.331 278 A N -1.927 120.942 122.820 0.081 0.000 2.525 278 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 278 A C -1.024 176.623 177.584 0.105 0.000 1.268 278 A CA -0.794 51.308 52.037 0.110 0.000 0.712 278 A CB -0.129 18.943 19.000 0.119 0.000 1.320 278 A HN 0.532 nan 8.150 nan 0.000 0.456 279 L N 0.000 121.305 121.223 0.137 0.000 2.949 279 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 279 L CA 0.000 54.901 54.840 0.102 0.000 0.813 279 L CB 0.000 42.090 42.059 0.052 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502