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 2j65_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGFKGQRIKT VEHILSVLHL LEITNVTIEV IGNEIPILDG DATA SEQUENCE SGWEFYEAIR KNILNQNREI DYFVVEEPII VEDEGRLIKA EPSDTLEVTY DATA SEQUENCE EGEFKNFLGR QKFTFVEGNE EEIVLARTFA FDWEIEHIKK VGLGKGGSLK DATA SEQUENCE NTLVLGKDKV YNPEGLRYEN EPVRHKVFDL IGDLYLLGSP VKGKFYSFRG DATA SEQUENCE GHSLNVKLVK ELAKKQK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 2 G C 0.000 174.971 174.900 0.118 0.000 0.946 2 G CA 0.000 45.221 45.100 0.201 0.000 0.502 3 L N 0.928 122.196 121.223 0.074 0.000 2.375 3 L HA 0.395 4.726 4.340 -0.015 0.000 0.271 3 L C 0.862 177.742 176.870 0.016 0.000 1.107 3 L CA -0.837 54.025 54.840 0.036 0.000 0.806 3 L CB 1.074 43.153 42.059 0.032 0.000 1.146 3 L HN 0.535 nan 8.230 nan 0.000 0.447 4 E N 2.159 122.355 120.200 -0.007 0.000 2.467 4 E HA 0.056 4.397 4.350 -0.015 0.000 0.264 4 E C -0.810 175.791 176.600 0.003 0.000 1.020 4 E CA 0.546 56.938 56.400 -0.014 0.000 0.945 4 E CB 0.598 30.284 29.700 -0.024 0.000 0.942 4 E HN 0.395 nan 8.360 nan 0.000 0.449 5 K N 0.951 121.356 120.400 0.009 0.000 2.477 5 K HA 0.438 4.749 4.320 -0.015 0.000 0.255 5 K C -0.425 176.180 176.600 0.008 0.000 0.952 5 K CA -0.539 55.756 56.287 0.013 0.000 0.826 5 K CB 2.415 34.930 32.500 0.025 0.000 1.331 5 K HN 0.351 nan 8.250 nan 0.000 0.437 6 T N -0.419 114.137 114.554 0.003 0.000 2.693 6 T HA 0.581 4.922 4.350 -0.015 0.000 0.278 6 T C -1.228 173.473 174.700 0.001 0.000 0.994 6 T CA -0.679 61.421 62.100 -0.001 0.000 1.033 6 T CB 1.180 70.043 68.868 -0.009 0.000 1.342 6 T HN 0.359 nan 8.240 nan 0.000 0.538 7 V N 1.270 121.183 119.914 -0.000 0.000 2.716 7 V HA 0.612 4.723 4.120 -0.015 0.000 0.304 7 V C 1.038 177.127 176.094 -0.008 0.000 1.053 7 V CA -0.528 61.771 62.300 -0.002 0.000 0.984 7 V CB 1.215 33.040 31.823 0.003 0.000 1.021 7 V HN 0.913 nan 8.190 nan 0.000 0.467 8 K N 1.334 121.727 120.400 -0.012 0.000 2.217 8 K HA 0.058 4.369 4.320 -0.015 0.000 0.202 8 K C 0.529 177.118 176.600 -0.019 0.000 1.051 8 K CA 1.558 57.837 56.287 -0.014 0.000 0.952 8 K CB 0.124 32.614 32.500 -0.015 0.000 0.736 8 K HN 0.993 nan 8.250 nan 0.000 0.453 9 E N -0.679 119.505 120.200 -0.027 0.000 2.447 9 E HA 0.241 4.582 4.350 -0.015 0.000 0.279 9 E C -1.453 175.110 176.600 -0.062 0.000 1.053 9 E CA -1.057 55.320 56.400 -0.039 0.000 0.840 9 E CB 0.820 30.495 29.700 -0.042 0.000 1.409 9 E HN -0.236 nan 8.360 nan 0.000 0.461 10 K N 1.132 121.476 120.400 -0.094 0.000 2.447 10 K HA 0.190 4.501 4.320 -0.015 0.000 0.281 10 K C -0.517 175.995 176.600 -0.147 0.000 1.031 10 K CA 0.349 56.538 56.287 -0.163 0.000 1.019 10 K CB 0.224 32.597 32.500 -0.212 0.000 0.918 10 K HN 0.280 nan 8.250 nan 0.000 0.476 11 L N 1.856 122.992 121.223 -0.146 0.000 2.346 11 L HA 0.342 4.673 4.340 -0.015 0.000 0.276 11 L C -0.217 176.483 176.870 -0.283 0.000 1.006 11 L CA -0.698 54.022 54.840 -0.200 0.000 0.817 11 L CB 2.083 44.093 42.059 -0.083 0.000 1.272 11 L HN 0.530 nan 8.230 nan 0.000 0.421 12 S N 1.855 117.268 115.700 -0.478 0.000 2.501 12 S HA 0.819 5.280 4.470 -0.015 0.000 0.301 12 S C -1.003 173.172 174.600 -0.708 0.000 1.096 12 S CA -0.399 57.576 58.200 -0.375 0.000 1.063 12 S CB 1.239 64.323 63.200 -0.192 0.000 1.042 12 S HN 0.297 nan 8.310 nan 0.000 0.494 13 F N 1.187 121.196 119.950 0.099 0.000 2.601 13 F HA 0.526 5.045 4.527 -0.014 0.000 0.309 13 F C -0.075 175.775 175.800 0.082 0.000 1.089 13 F CA -0.770 57.303 58.000 0.122 0.000 0.940 13 F CB 1.962 41.127 39.000 0.274 0.000 1.273 13 F HN 0.605 nan 8.300 nan 0.000 0.450 14 E N 0.907 121.227 120.200 0.200 0.000 2.392 14 E HA 0.857 5.198 4.350 -0.015 0.000 0.279 14 E C -0.893 175.591 176.600 -0.193 0.000 0.964 14 E CA -1.312 55.094 56.400 0.010 0.000 0.777 14 E CB 2.702 32.461 29.700 0.099 0.000 1.249 14 E HN 0.939 nan 8.360 nan 0.000 0.449 15 G N 0.159 108.586 108.800 -0.621 0.000 2.315 15 G HA2 0.288 4.239 3.960 -0.015 0.000 0.294 15 G HA3 0.288 4.239 3.960 -0.015 0.000 0.294 15 G C -1.399 173.079 174.900 -0.703 0.000 1.300 15 G CA -0.378 44.279 45.100 -0.738 0.000 0.843 15 G HN 0.615 nan 8.290 nan 0.000 0.527 16 V N 0.401 120.118 119.914 -0.329 0.000 2.740 16 V HA 0.526 4.637 4.120 -0.015 0.000 0.303 16 V C 1.235 177.267 176.094 -0.103 0.000 1.054 16 V CA 0.969 63.193 62.300 -0.127 0.000 1.106 16 V CB 1.060 32.880 31.823 -0.005 0.000 0.957 16 V HN 1.593 nan 8.190 nan 0.000 0.486 17 G N 4.762 113.522 108.800 -0.066 0.000 2.372 17 G HA2 0.366 4.317 3.960 -0.015 0.000 0.283 17 G HA3 0.366 4.317 3.960 -0.015 0.000 0.283 17 G C 0.657 175.514 174.900 -0.070 0.000 1.177 17 G CA -0.369 44.698 45.100 -0.055 0.000 0.842 17 G HN 0.914 nan 8.290 nan 0.000 0.503 18 I N 0.938 121.432 120.570 -0.127 0.000 2.361 18 I HA -0.147 4.014 4.170 -0.015 0.000 0.251 18 I C 1.822 177.797 176.117 -0.237 0.000 1.133 18 I CA 0.984 62.157 61.300 -0.212 0.000 1.413 18 I CB 0.209 38.023 38.000 -0.311 0.000 1.073 18 I HN 0.552 nan 8.210 nan 0.000 0.424 19 H N -0.698 118.340 119.070 -0.053 0.000 2.439 19 H HA 0.046 4.593 4.556 -0.015 0.000 0.299 19 H C 2.318 177.606 175.328 -0.067 0.000 1.033 19 H CA 1.847 57.854 56.048 -0.068 0.000 1.348 19 H CB -0.338 29.376 29.762 -0.079 0.000 1.449 19 H HN 0.388 nan 8.280 nan 0.000 0.544 20 T N -2.588 112.001 114.554 0.059 0.000 3.014 20 T HA 0.130 4.471 4.350 -0.015 0.000 0.263 20 T C 1.831 176.536 174.700 0.007 0.000 1.078 20 T CA 0.992 63.102 62.100 0.016 0.000 1.135 20 T CB -0.183 68.686 68.868 0.001 0.000 0.895 20 T HN 0.470 nan 8.240 nan 0.000 0.480 21 G N 1.297 110.100 108.800 0.004 0.000 2.168 21 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.263 21 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.263 21 G C -0.242 174.676 174.900 0.030 0.000 0.977 21 G CA 0.355 45.459 45.100 0.008 0.000 0.659 21 G HN 0.690 nan 8.290 nan 0.000 0.533 22 E N -1.086 119.133 120.200 0.032 0.000 2.222 22 E HA 0.560 4.901 4.350 -0.015 0.000 0.272 22 E C -0.559 176.097 176.600 0.093 0.000 0.982 22 E CA -1.098 55.341 56.400 0.064 0.000 0.842 22 E CB 1.246 30.972 29.700 0.043 0.000 1.144 22 E HN 0.228 nan 8.360 nan 0.000 0.397 23 Y N 1.823 122.129 120.300 0.010 0.000 2.377 23 Y HA 0.141 4.682 4.550 -0.015 0.000 0.330 23 Y C 0.069 175.986 175.900 0.028 0.000 1.108 23 Y CA 0.290 58.403 58.100 0.021 0.000 1.308 23 Y CB 0.650 39.122 38.460 0.019 0.000 1.216 23 Y HN 0.521 nan 8.280 nan 0.000 0.518 24 S N 4.162 119.803 115.700 -0.099 0.000 2.661 24 S HA 0.775 5.236 4.470 -0.015 0.000 0.285 24 S C -1.385 173.210 174.600 -0.008 0.000 1.138 24 S CA -1.180 57.024 58.200 0.006 0.000 0.855 24 S CB 2.420 65.620 63.200 0.001 0.000 1.136 24 S HN 0.554 nan 8.310 nan 0.000 0.484 25 K N 0.106 120.554 120.400 0.079 0.000 2.464 25 K HA 0.754 5.065 4.320 -0.015 0.000 0.253 25 K C -2.216 174.470 176.600 0.143 0.000 0.933 25 K CA -0.702 55.654 56.287 0.115 0.000 0.801 25 K CB 1.594 34.180 32.500 0.143 0.000 1.271 25 K HN 0.578 nan 8.250 nan 0.000 0.430 26 L N 4.883 126.220 121.223 0.190 0.000 2.356 26 L HA 0.594 4.925 4.340 -0.015 0.000 0.277 26 L C -1.306 175.683 176.870 0.199 0.000 0.996 26 L CA -0.413 54.566 54.840 0.232 0.000 0.822 26 L CB 1.601 43.864 42.059 0.340 0.000 1.256 26 L HN 0.693 nan 8.230 nan 0.000 0.413 27 I N 5.404 126.072 120.570 0.164 0.000 2.439 27 I HA 0.408 4.569 4.170 -0.015 0.000 0.285 27 I C -0.587 175.549 176.117 0.030 0.000 1.021 27 I CA -0.394 60.930 61.300 0.039 0.000 1.091 27 I CB 1.583 39.573 38.000 -0.017 0.000 1.242 27 I HN 0.380 nan 8.210 nan 0.000 0.439 28 I N 5.703 126.263 120.570 -0.017 0.000 2.304 28 I HA 0.261 4.422 4.170 -0.015 0.000 0.291 28 I C -0.043 176.011 176.117 -0.105 0.000 1.018 28 I CA -0.340 60.971 61.300 0.018 0.000 1.260 28 I CB 0.313 38.367 38.000 0.090 0.000 1.390 28 I HN 0.479 nan 8.210 nan 0.000 0.475 29 H N 6.703 125.770 119.070 -0.005 0.000 2.457 29 H HA 0.327 4.874 4.556 -0.015 0.000 0.335 29 H C -2.339 172.968 175.328 -0.034 0.000 1.115 29 H CA -2.008 54.026 56.048 -0.022 0.000 1.219 29 H CB 1.699 31.440 29.762 -0.035 0.000 1.471 29 H HN 0.235 nan 8.280 nan 0.000 0.491 30 P HA -0.003 nan 4.420 nan 0.000 0.266 30 P C -0.155 177.154 177.300 0.015 0.000 1.195 30 P CA 0.371 63.487 63.100 0.026 0.000 0.768 30 P CB 0.972 32.679 31.700 0.011 0.000 0.838 31 E N 1.346 121.537 120.200 -0.015 0.000 2.393 31 E HA 0.228 4.569 4.350 -0.015 0.000 0.273 31 E C -0.285 176.290 176.600 -0.042 0.000 0.918 31 E CA -0.902 55.473 56.400 -0.042 0.000 0.773 31 E CB 1.953 31.612 29.700 -0.069 0.000 1.275 31 E HN 0.429 nan 8.360 nan 0.000 0.451 32 K N 0.373 120.743 120.400 -0.051 0.000 2.118 32 K HA 0.320 4.631 4.320 -0.015 0.000 0.240 32 K C -0.314 176.258 176.600 -0.046 0.000 1.035 32 K CA -0.551 55.710 56.287 -0.043 0.000 0.899 32 K CB 0.439 32.913 32.500 -0.043 0.000 1.085 32 K HN 0.116 nan 8.250 nan 0.000 0.498 33 E N -0.165 120.013 120.200 -0.037 0.000 2.502 33 E HA 0.068 4.409 4.350 -0.015 0.000 0.261 33 E C 0.834 177.408 176.600 -0.044 0.000 0.974 33 E CA 1.813 58.192 56.400 -0.035 0.000 0.936 33 E CB 0.026 29.710 29.700 -0.026 0.000 0.926 33 E HN 0.850 nan 8.360 nan 0.000 0.459 34 G N 2.368 111.140 108.800 -0.046 0.000 2.162 34 G HA2 -0.353 3.598 3.960 -0.015 0.000 0.260 34 G HA3 -0.353 3.598 3.960 -0.015 0.000 0.260 34 G C 1.144 176.002 174.900 -0.069 0.000 0.976 34 G CA 0.620 45.689 45.100 -0.050 0.000 0.655 34 G HN 0.553 nan 8.290 nan 0.000 0.533 35 T N 0.267 114.771 114.554 -0.082 0.000 2.857 35 T HA 0.392 4.733 4.350 -0.015 0.000 0.266 35 T C 1.953 176.578 174.700 -0.125 0.000 1.048 35 T CA 1.959 63.991 62.100 -0.113 0.000 1.139 35 T CB -0.342 68.452 68.868 -0.124 0.000 0.874 35 T HN 2.234 nan 8.240 nan 0.000 0.455 36 G N 1.275 110.007 108.800 -0.113 0.000 2.760 36 G HA2 -0.122 3.829 3.960 -0.015 0.000 0.246 36 G HA3 -0.122 3.829 3.960 -0.015 0.000 0.246 36 G C -0.802 173.988 174.900 -0.183 0.000 1.359 36 G CA -0.847 44.169 45.100 -0.139 0.000 0.861 36 G HN 0.305 nan 8.290 nan 0.000 0.541 37 I N 1.910 122.322 120.570 -0.263 0.000 2.331 37 I HA 0.562 4.723 4.170 -0.015 0.000 0.292 37 I C 0.899 176.824 176.117 -0.319 0.000 0.998 37 I CA -0.206 60.896 61.300 -0.331 0.000 1.267 37 I CB 1.028 38.733 38.000 -0.492 0.000 1.386 37 I HN 0.897 nan 8.210 nan 0.000 0.476 38 R N 5.213 125.528 120.500 -0.309 0.000 2.740 38 R HA 0.570 4.901 4.340 -0.015 0.000 0.273 38 R C -1.964 174.175 176.300 -0.267 0.000 0.998 38 R CA -0.588 55.384 56.100 -0.213 0.000 0.900 38 R CB 1.460 31.716 30.300 -0.073 0.000 1.223 38 R HN 0.166 nan 8.270 nan 0.000 0.466 39 F N 1.069 121.021 119.950 0.003 0.000 2.403 39 F HA 0.588 5.107 4.527 -0.014 0.000 0.326 39 F C -0.164 175.716 175.800 0.133 0.000 1.081 39 F CA -0.670 57.356 58.000 0.044 0.000 1.041 39 F CB 1.316 40.299 39.000 -0.028 0.000 1.234 39 F HN 0.459 nan 8.300 nan 0.000 0.503 40 F N 2.774 122.785 119.950 0.101 0.000 2.561 40 F HA 0.554 5.073 4.527 -0.015 0.000 0.313 40 F C -1.091 174.659 175.800 -0.082 0.000 1.126 40 F CA -0.829 57.088 58.000 -0.139 0.000 0.918 40 F CB 1.351 40.170 39.000 -0.302 0.000 1.199 40 F HN 0.387 nan 8.300 nan 0.000 0.444 41 K N 5.048 124.971 120.400 -0.796 0.000 2.589 41 K HA 0.253 4.564 4.320 -0.015 0.000 0.253 41 K C -0.891 175.325 176.600 -0.640 0.000 0.974 41 K CA -0.549 55.407 56.287 -0.553 0.000 0.835 41 K CB 0.987 33.342 32.500 -0.240 0.000 1.272 41 K HN 0.765 nan 8.250 nan 0.000 0.444 42 N N 2.636 121.017 118.700 -0.531 0.000 2.714 42 N HA -0.220 4.511 4.740 -0.015 0.000 0.252 42 N C 0.517 175.775 175.510 -0.419 0.000 1.014 42 N CA 1.750 54.582 53.050 -0.363 0.000 0.735 42 N CB -1.153 37.203 38.487 -0.217 0.000 0.924 42 N HN 1.120 nan 8.380 nan 0.000 0.540 43 G N -2.837 105.554 108.800 -0.681 0.000 2.184 43 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.264 43 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.264 43 G C 0.029 174.720 174.900 -0.348 0.000 0.975 43 G CA 0.467 45.333 45.100 -0.391 0.000 0.642 43 G HN 0.511 nan 8.290 nan 0.000 0.536 44 V N 0.697 120.284 119.914 -0.545 0.000 2.417 44 V HA 0.549 4.660 4.120 -0.015 0.000 0.291 44 V C -0.103 175.868 176.094 -0.205 0.000 1.024 44 V CA -1.102 61.065 62.300 -0.222 0.000 0.861 44 V CB 1.342 33.088 31.823 -0.128 0.000 0.985 44 V HN 0.233 nan 8.190 nan 0.000 0.436 45 Y N 5.045 125.456 120.300 0.185 0.000 2.365 45 Y HA 0.508 5.048 4.550 -0.015 0.000 0.340 45 Y C 0.369 176.281 175.900 0.019 0.000 1.016 45 Y CA -0.201 57.997 58.100 0.163 0.000 1.196 45 Y CB 0.917 39.449 38.460 0.121 0.000 1.167 45 Y HN 0.463 nan 8.280 nan 0.000 0.509 46 I N 6.954 127.578 120.570 0.090 0.000 2.359 46 I HA 0.304 4.465 4.170 -0.015 0.000 0.284 46 I C -2.474 173.482 176.117 -0.270 0.000 1.018 46 I CA -2.417 58.766 61.300 -0.196 0.000 1.173 46 I CB 1.080 39.048 38.000 -0.052 0.000 1.326 46 I HN 0.346 nan 8.210 nan 0.000 0.462 47 P HA -0.023 nan 4.420 nan 0.000 0.266 47 P C -0.072 177.099 177.300 -0.215 0.000 1.195 47 P CA -0.187 62.648 63.100 -0.442 0.000 0.768 47 P CB 0.691 32.065 31.700 -0.542 0.000 0.838 48 A N 4.662 127.424 122.820 -0.097 0.000 3.048 48 A HA 0.146 4.457 4.320 -0.015 0.000 0.264 48 A C 0.370 177.930 177.584 -0.041 0.000 1.796 48 A CA 0.144 52.178 52.037 -0.005 0.000 1.445 48 A CB -0.891 18.029 19.000 -0.134 0.000 1.074 48 A HN 0.434 nan 8.150 nan 0.000 0.621 49 R N -0.955 119.589 120.500 0.074 0.000 2.837 49 R HA 0.394 4.725 4.340 -0.015 0.000 0.271 49 R C 0.787 177.132 176.300 0.074 0.000 0.993 49 R CA -0.540 55.605 56.100 0.075 0.000 0.931 49 R CB 0.879 31.222 30.300 0.072 0.000 1.206 49 R HN 0.758 nan 8.270 nan 0.000 0.474 50 H N -0.210 118.876 119.070 0.026 0.000 2.456 50 H HA -0.041 4.506 4.556 -0.015 0.000 0.296 50 H C 0.661 175.951 175.328 -0.065 0.000 1.079 50 H CA 1.494 57.533 56.048 -0.016 0.000 1.322 50 H CB 0.101 29.835 29.762 -0.046 0.000 1.388 50 H HN 0.600 nan 8.280 nan 0.000 0.538 51 E N 0.178 119.995 120.200 -0.639 0.000 2.333 51 E HA -0.070 4.271 4.350 -0.015 0.000 0.198 51 E C 0.485 176.708 176.600 -0.629 0.000 1.007 51 E CA 1.020 57.025 56.400 -0.658 0.000 0.845 51 E CB -0.149 28.969 29.700 -0.970 0.000 0.766 51 E HN 0.672 nan 8.360 nan 0.000 0.507 52 F N -0.610 119.265 119.950 -0.125 0.000 2.695 52 F HA 0.156 4.674 4.527 -0.015 0.000 0.303 52 F C 0.326 176.109 175.800 -0.029 0.000 1.091 52 F CA -0.427 57.533 58.000 -0.067 0.000 1.300 52 F CB 0.519 39.459 39.000 -0.101 0.000 1.071 52 F HN -0.260 nan 8.300 nan 0.000 0.578 53 V N 2.088 122.052 119.914 0.082 0.000 2.572 53 V HA 0.010 4.121 4.120 -0.015 0.000 0.291 53 V C 1.098 177.221 176.094 0.048 0.000 1.039 53 V CA 0.176 62.510 62.300 0.056 0.000 1.055 53 V CB 1.090 32.939 31.823 0.043 0.000 0.969 53 V HN 0.250 nan 8.190 nan 0.000 0.482 54 V N 1.398 121.345 119.914 0.056 0.000 3.612 54 V HA 0.430 4.541 4.120 -0.015 0.000 0.268 54 V C 0.299 176.457 176.094 0.106 0.000 1.365 54 V CA 0.408 62.747 62.300 0.066 0.000 1.044 54 V CB -0.489 31.371 31.823 0.062 0.000 0.820 54 V HN 0.940 nan 8.190 nan 0.000 0.444 55 H N 0.010 119.064 119.070 -0.028 0.000 3.086 55 H HA 0.568 5.115 4.556 -0.015 0.000 0.353 55 H C 0.102 175.402 175.328 -0.047 0.000 1.134 55 H CA 0.621 56.648 56.048 -0.035 0.000 1.248 55 H CB 2.248 31.982 29.762 -0.047 0.000 1.878 55 H HN 0.101 nan 8.280 nan 0.000 0.527 56 T N 0.464 114.750 114.554 -0.447 0.000 3.087 56 T HA 0.115 4.456 4.350 -0.015 0.000 0.283 56 T C 0.827 175.347 174.700 -0.299 0.000 0.956 56 T CA -0.226 61.726 62.100 -0.247 0.000 0.894 56 T CB -0.051 68.756 68.868 -0.102 0.000 1.160 56 T HN 0.427 nan 8.240 nan 0.000 0.532 57 N N 2.617 120.912 118.700 -0.675 0.000 2.025 57 N HA -0.075 4.656 4.740 -0.015 0.000 0.194 57 N C 1.021 176.311 175.510 -0.368 0.000 1.044 57 N CA 1.460 54.261 53.050 -0.414 0.000 0.851 57 N CB -0.268 38.051 38.487 -0.280 0.000 1.036 57 N HN 0.589 nan 8.380 nan 0.000 0.422 58 H N -1.502 117.660 119.070 0.153 0.000 2.649 58 H HA 0.397 4.942 4.556 -0.018 0.000 0.258 58 H C -0.119 175.345 175.328 0.227 0.000 1.165 58 H CA -0.071 56.081 56.048 0.173 0.000 1.006 58 H CB 0.410 30.218 29.762 0.076 0.000 1.743 58 H HN 0.188 nan 8.280 nan 0.000 0.609 59 S N -0.648 115.146 115.700 0.156 0.000 2.707 59 S HA 0.136 4.597 4.470 -0.015 0.000 0.270 59 S C -0.850 173.574 174.600 -0.293 0.000 1.031 59 S CA -0.941 57.184 58.200 -0.125 0.000 0.866 59 S CB 1.694 64.943 63.200 0.082 0.000 1.114 59 S HN -0.016 nan 8.310 nan 0.000 0.465 60 T N 2.431 116.713 114.554 -0.453 0.000 2.743 60 T HA 0.638 4.979 4.350 -0.015 0.000 0.292 60 T C -1.421 173.193 174.700 -0.143 0.000 0.972 60 T CA -0.408 61.539 62.100 -0.255 0.000 0.967 60 T CB 0.507 69.222 68.868 -0.255 0.000 0.926 60 T HN 0.546 nan 8.240 nan 0.000 0.459 61 D N 2.738 123.105 120.400 -0.055 0.000 2.350 61 D HA 0.567 5.198 4.640 -0.015 0.000 0.245 61 D C -0.225 176.041 176.300 -0.058 0.000 1.036 61 D CA -0.503 53.454 54.000 -0.072 0.000 0.848 61 D CB 1.829 42.609 40.800 -0.034 0.000 1.307 61 D HN 0.311 nan 8.370 nan 0.000 0.469 62 L N 0.395 121.549 121.223 -0.115 0.000 2.333 62 L HA 0.881 5.212 4.340 -0.015 0.000 0.269 62 L C 0.559 177.416 176.870 -0.022 0.000 1.010 62 L CA -0.879 53.927 54.840 -0.057 0.000 0.818 62 L CB 2.267 44.248 42.059 -0.129 0.000 1.306 62 L HN 0.475 nan 8.230 nan 0.000 0.430 63 G N 0.855 109.712 108.800 0.094 0.000 2.703 63 G HA2 0.654 4.605 3.960 -0.015 0.000 0.294 63 G HA3 0.654 4.605 3.960 -0.015 0.000 0.294 63 G C -2.337 172.761 174.900 0.330 0.000 1.451 63 G CA -0.262 44.914 45.100 0.128 0.000 0.869 63 G HN 0.276 nan 8.290 nan 0.000 0.516 64 F N 1.235 121.223 119.950 0.063 0.000 2.654 64 F HA 0.509 5.027 4.527 -0.016 0.000 0.314 64 F C 0.131 175.955 175.800 0.039 0.000 1.116 64 F CA -1.195 56.873 58.000 0.114 0.000 1.017 64 F CB 1.941 41.009 39.000 0.113 0.000 1.285 64 F HN 0.451 nan 8.300 nan 0.000 0.448 65 K N 3.810 123.878 120.400 -0.554 0.000 3.012 65 K HA -0.185 4.126 4.320 -0.015 0.000 0.259 65 K C 0.851 177.314 176.600 -0.229 0.000 0.989 65 K CA 1.294 57.277 56.287 -0.506 0.000 0.728 65 K CB -1.770 30.307 32.500 -0.705 0.000 1.260 65 K HN 1.731 nan 8.250 nan 0.000 0.480 66 G N -0.967 107.754 108.800 -0.131 0.000 2.175 66 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.244 66 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.244 66 G C -0.212 174.643 174.900 -0.075 0.000 0.982 66 G CA 0.249 45.296 45.100 -0.089 0.000 0.641 66 G HN 0.276 nan 8.290 nan 0.000 0.527 67 Q N 0.324 120.082 119.800 -0.069 0.000 2.293 67 Q HA 0.679 5.010 4.340 -0.015 0.000 0.261 67 Q C 0.309 176.281 176.000 -0.047 0.000 0.960 67 Q CA -0.222 55.538 55.803 -0.072 0.000 0.882 67 Q CB 1.597 30.274 28.738 -0.103 0.000 1.275 67 Q HN 0.586 nan 8.270 nan 0.000 0.445 68 R N 1.807 122.267 120.500 -0.067 0.000 2.740 68 R HA 0.732 5.063 4.340 -0.015 0.000 0.282 68 R C -0.393 175.839 176.300 -0.114 0.000 0.969 68 R CA -0.658 55.398 56.100 -0.072 0.000 0.918 68 R CB 1.821 32.083 30.300 -0.064 0.000 1.175 68 R HN 0.488 nan 8.270 nan 0.000 0.464 69 I N 1.955 122.429 120.570 -0.160 0.000 2.478 69 I HA 0.318 4.479 4.170 -0.015 0.000 0.287 69 I C -0.426 175.559 176.117 -0.220 0.000 1.042 69 I CA -0.773 60.394 61.300 -0.221 0.000 1.067 69 I CB 2.107 39.880 38.000 -0.378 0.000 1.233 69 I HN 0.306 nan 8.210 nan 0.000 0.431 70 K N 3.510 123.813 120.400 -0.162 0.000 2.144 70 K HA 0.495 4.806 4.320 -0.015 0.000 0.270 70 K C -0.149 176.372 176.600 -0.133 0.000 1.005 70 K CA -0.306 55.904 56.287 -0.127 0.000 0.932 70 K CB 1.089 33.544 32.500 -0.075 0.000 1.021 70 K HN 0.714 nan 8.250 nan 0.000 0.462 71 T N -0.668 113.811 114.554 -0.125 0.000 3.936 71 T HA -0.102 4.239 4.350 -0.015 0.000 0.373 71 T C 0.587 175.181 174.700 -0.177 0.000 0.759 71 T CA 0.679 62.692 62.100 -0.145 0.000 2.004 71 T CB -1.976 66.837 68.868 -0.092 0.000 1.792 71 T HN 0.591 nan 8.240 nan 0.000 0.827 72 V N -0.829 118.964 119.914 -0.201 0.000 3.541 72 V HA 0.043 4.154 4.120 -0.015 0.000 0.267 72 V C 2.378 178.436 176.094 -0.060 0.000 1.213 72 V CA 1.081 63.298 62.300 -0.138 0.000 1.149 72 V CB -0.010 31.668 31.823 -0.242 0.000 0.822 72 V HN 0.764 nan 8.190 nan 0.000 0.462 73 E N 1.252 121.364 120.200 -0.146 0.000 2.110 73 E HA -0.302 4.039 4.350 -0.015 0.000 0.193 73 E C 1.801 178.391 176.600 -0.017 0.000 0.988 73 E CA 2.288 58.633 56.400 -0.091 0.000 0.804 73 E CB -0.824 28.830 29.700 -0.077 0.000 0.745 73 E HN 0.858 nan 8.360 nan 0.000 0.458 74 H N -0.057 119.037 119.070 0.039 0.000 2.372 74 H HA 0.042 4.589 4.556 -0.016 0.000 0.301 74 H C 2.221 177.632 175.328 0.138 0.000 1.065 74 H CA 0.620 56.761 56.048 0.155 0.000 1.364 74 H CB 0.137 30.208 29.762 0.515 0.000 1.406 74 H HN 0.097 nan 8.280 nan 0.000 0.521 75 I N 1.355 121.980 120.570 0.090 0.000 2.226 75 I HA -0.220 3.941 4.170 -0.015 0.000 0.245 75 I C 1.892 177.967 176.117 -0.070 0.000 1.100 75 I CA 1.248 62.380 61.300 -0.279 0.000 1.374 75 I CB -0.339 37.333 38.000 -0.546 0.000 1.057 75 I HN 0.205 nan 8.210 nan 0.000 0.413 76 L N -0.763 120.474 121.223 0.023 0.000 2.093 76 L HA -0.183 4.148 4.340 -0.015 0.000 0.208 76 L C 2.626 179.574 176.870 0.130 0.000 1.085 76 L CA 1.497 56.397 54.840 0.100 0.000 0.755 76 L CB -0.788 41.337 42.059 0.110 0.000 0.904 76 L HN 0.276 nan 8.230 nan 0.000 0.435 77 S N -0.360 115.307 115.700 -0.055 0.000 2.368 77 S HA -0.138 4.323 4.470 -0.015 0.000 0.225 77 S C 1.974 176.567 174.600 -0.013 0.000 1.030 77 S CA 1.148 59.220 58.200 -0.214 0.000 0.999 77 S CB -0.061 62.580 63.200 -0.932 0.000 0.844 77 S HN 0.179 nan 8.310 nan 0.000 0.459 78 V N 2.189 122.184 119.914 0.135 0.000 2.343 78 V HA -0.145 3.966 4.120 -0.015 0.000 0.247 78 V C 2.341 178.555 176.094 0.199 0.000 1.051 78 V CA 1.776 64.243 62.300 0.278 0.000 1.036 78 V CB -0.674 31.363 31.823 0.356 0.000 0.654 78 V HN 0.474 nan 8.190 nan 0.000 0.451 79 L N -0.860 120.457 121.223 0.156 0.000 2.083 79 L HA -0.211 4.120 4.340 -0.015 0.000 0.209 79 L C 2.499 179.472 176.870 0.172 0.000 1.083 79 L CA 2.037 56.990 54.840 0.188 0.000 0.752 79 L CB -0.833 41.359 42.059 0.223 0.000 0.899 79 L HN 0.456 nan 8.230 nan 0.000 0.433 80 H N 0.257 119.257 119.070 -0.116 0.000 2.321 80 H HA -0.156 4.391 4.556 -0.015 0.000 0.300 80 H C 2.425 177.622 175.328 -0.218 0.000 1.087 80 H CA 1.281 56.993 56.048 -0.559 0.000 1.319 80 H CB 0.212 29.635 29.762 -0.565 0.000 1.379 80 H HN 0.202 nan 8.280 nan 0.000 0.501 81 L N 0.371 121.598 121.223 0.008 0.000 2.083 81 L HA -0.183 4.148 4.340 -0.015 0.000 0.209 81 L C 1.975 178.939 176.870 0.157 0.000 1.083 81 L CA 0.817 55.683 54.840 0.044 0.000 0.752 81 L CB -0.055 42.072 42.059 0.113 0.000 0.899 81 L HN 0.350 nan 8.230 nan 0.000 0.433 82 L N -0.911 120.410 121.223 0.162 0.000 2.592 82 L HA 0.061 4.392 4.340 -0.015 0.000 0.227 82 L C 0.497 177.428 176.870 0.101 0.000 1.127 82 L CA 0.028 54.947 54.840 0.131 0.000 0.884 82 L CB -0.164 41.943 42.059 0.080 0.000 1.065 82 L HN 0.235 nan 8.230 nan 0.000 0.457 83 E N 0.648 120.907 120.200 0.099 0.000 2.539 83 E HA -0.226 4.115 4.350 -0.015 0.000 0.253 83 E C -0.091 176.562 176.600 0.089 0.000 1.145 83 E CA 0.085 56.539 56.400 0.091 0.000 0.738 83 E CB -0.808 28.962 29.700 0.117 0.000 1.308 83 E HN 0.269 nan 8.360 nan 0.000 0.409 84 I N 1.330 121.964 120.570 0.107 0.000 2.517 84 I HA -0.026 4.135 4.170 -0.015 0.000 0.285 84 I C 1.953 178.162 176.117 0.153 0.000 1.106 84 I CA 1.159 62.519 61.300 0.099 0.000 1.402 84 I CB 0.418 38.465 38.000 0.079 0.000 1.399 84 I HN 0.136 nan 8.210 nan 0.000 0.535 85 T N 1.537 116.142 114.554 0.085 0.000 2.971 85 T HA 0.203 4.544 4.350 -0.015 0.000 0.252 85 T C 0.604 175.295 174.700 -0.016 0.000 1.022 85 T CA -0.115 62.029 62.100 0.072 0.000 0.980 85 T CB 0.338 69.226 68.868 0.032 0.000 1.044 85 T HN 0.460 nan 8.240 nan 0.000 0.501 86 N N 2.079 120.764 118.700 -0.026 0.000 2.617 86 N HA 0.528 5.259 4.740 -0.015 0.000 0.263 86 N C -1.197 174.279 175.510 -0.057 0.000 1.074 86 N CA -0.223 52.793 53.050 -0.057 0.000 0.841 86 N CB 2.514 40.972 38.487 -0.048 0.000 1.221 86 N HN 0.414 nan 8.380 nan 0.000 0.529 87 V N -1.320 118.542 119.914 -0.088 0.000 3.120 87 V HA 0.632 4.743 4.120 -0.015 0.000 0.303 87 V C -0.191 175.843 176.094 -0.101 0.000 1.238 87 V CA -0.724 61.533 62.300 -0.072 0.000 1.008 87 V CB 1.942 33.725 31.823 -0.067 0.000 1.064 87 V HN 0.266 nan 8.190 nan 0.000 0.434 88 T N 3.679 118.215 114.554 -0.030 0.000 2.771 88 T HA 0.699 5.040 4.350 -0.015 0.000 0.281 88 T C -0.254 174.476 174.700 0.051 0.000 0.982 88 T CA 0.020 62.119 62.100 -0.002 0.000 0.978 88 T CB 0.883 69.767 68.868 0.026 0.000 0.930 88 T HN 0.612 nan 8.240 nan 0.000 0.447 89 I N 3.248 123.784 120.570 -0.057 0.000 2.307 89 I HA 0.239 4.400 4.170 -0.015 0.000 0.287 89 I C 0.658 176.902 176.117 0.213 0.000 1.054 89 I CA -0.498 60.808 61.300 0.010 0.000 1.218 89 I CB 0.670 38.519 38.000 -0.252 0.000 1.398 89 I HN 0.590 nan 8.210 nan 0.000 0.475 90 E N 6.388 126.773 120.200 0.307 0.000 2.290 90 E HA 0.319 4.660 4.350 -0.015 0.000 0.277 90 E C -1.193 175.562 176.600 0.259 0.000 1.035 90 E CA -0.461 56.149 56.400 0.351 0.000 0.873 90 E CB 1.008 30.971 29.700 0.439 0.000 1.029 90 E HN 0.349 nan 8.360 nan 0.000 0.419 91 V N 7.110 127.142 119.914 0.197 0.000 2.384 91 V HA 0.257 4.368 4.120 -0.015 0.000 0.287 91 V C 0.155 176.291 176.094 0.070 0.000 1.020 91 V CA -0.733 61.645 62.300 0.130 0.000 0.850 91 V CB 0.997 32.877 31.823 0.095 0.000 0.987 91 V HN 0.661 nan 8.190 nan 0.000 0.436 92 I N 3.003 123.621 120.570 0.081 0.000 2.347 92 I HA 0.939 5.100 4.170 -0.015 0.000 0.283 92 I C 0.329 176.475 176.117 0.049 0.000 1.058 92 I CA 0.373 61.707 61.300 0.056 0.000 1.202 92 I CB 0.565 38.612 38.000 0.077 0.000 1.386 92 I HN 0.802 nan 8.210 nan 0.000 0.475 93 G N 5.032 113.842 108.800 0.017 0.000 2.325 93 G HA2 -0.098 3.853 3.960 -0.015 0.000 0.285 93 G HA3 -0.098 3.853 3.960 -0.015 0.000 0.285 93 G C -0.537 174.351 174.900 -0.020 0.000 1.303 93 G CA -0.457 44.649 45.100 0.011 0.000 0.970 93 G HN 0.507 nan 8.290 nan 0.000 0.490 94 N N 0.430 119.115 118.700 -0.025 0.000 2.171 94 N HA 0.194 4.925 4.740 -0.015 0.000 0.212 94 N C 0.078 175.551 175.510 -0.062 0.000 1.184 94 N CA 0.661 53.682 53.050 -0.049 0.000 0.888 94 N CB 1.942 40.403 38.487 -0.045 0.000 1.038 94 N HN 0.712 nan 8.380 nan 0.000 0.517 95 E N 0.479 120.651 120.200 -0.047 0.000 2.375 95 E HA 0.245 4.586 4.350 -0.015 0.000 0.280 95 E C -1.019 175.564 176.600 -0.027 0.000 0.972 95 E CA -0.646 55.723 56.400 -0.051 0.000 0.782 95 E CB 1.796 31.477 29.700 -0.032 0.000 1.229 95 E HN -0.206 nan 8.360 nan 0.000 0.439 96 I N 3.542 124.096 120.570 -0.027 0.000 2.618 96 I HA 0.144 4.305 4.170 -0.015 0.000 0.284 96 I C -2.039 174.117 176.117 0.064 0.000 1.146 96 I CA -2.151 59.175 61.300 0.045 0.000 1.425 96 I CB -0.414 37.620 38.000 0.057 0.000 1.383 96 I HN 0.402 nan 8.210 nan 0.000 0.562 97 P HA 0.005 nan 4.420 nan 0.000 0.264 97 P C 0.835 178.192 177.300 0.096 0.000 1.183 97 P CA 0.095 63.222 63.100 0.046 0.000 0.763 97 P CB 0.762 32.490 31.700 0.046 0.000 0.807 98 I N 4.446 125.029 120.570 0.023 0.000 2.716 98 I HA -0.068 4.093 4.170 -0.015 0.000 0.259 98 I C 1.184 177.304 176.117 0.006 0.000 1.172 98 I CA 0.995 62.326 61.300 0.051 0.000 1.478 98 I CB -0.526 37.471 38.000 -0.004 0.000 1.104 98 I HN 0.369 nan 8.210 nan 0.000 0.439 99 L N -0.153 121.037 121.223 -0.054 0.000 6.412 99 L HA -0.408 3.923 4.340 -0.015 0.000 0.053 99 L C 1.087 177.921 176.870 -0.059 0.000 2.199 99 L CA 1.493 56.279 54.840 -0.089 0.000 1.611 99 L CB -1.645 40.288 42.059 -0.210 0.000 2.801 99 L HN 0.405 nan 8.230 nan 0.000 1.044 100 D N 1.059 121.420 120.400 -0.064 0.000 2.328 100 D HA 0.168 4.799 4.640 -0.015 0.000 0.226 100 D C 1.264 177.528 176.300 -0.061 0.000 1.066 100 D CA 0.889 54.858 54.000 -0.053 0.000 0.861 100 D CB 0.481 41.254 40.800 -0.044 0.000 0.912 100 D HN 0.999 nan 8.370 nan 0.000 0.521 101 G N -0.045 108.733 108.800 -0.036 0.000 2.176 101 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.253 101 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.253 101 G C 0.383 175.237 174.900 -0.078 0.000 0.979 101 G CA 0.585 45.674 45.100 -0.018 0.000 0.641 101 G HN 0.874 nan 8.290 nan 0.000 0.530 102 S N -1.696 113.941 115.700 -0.106 0.000 2.823 102 S HA 0.761 5.222 4.470 -0.015 0.000 0.316 102 S C 1.216 175.719 174.600 -0.162 0.000 1.116 102 S CA 0.354 58.426 58.200 -0.214 0.000 0.911 102 S CB 1.560 64.649 63.200 -0.186 0.000 1.276 102 S HN 1.380 nan 8.310 nan 0.000 0.565 103 G N -0.773 107.860 108.800 -0.280 0.000 3.088 103 G HA2 0.074 4.025 3.960 -0.015 0.000 0.217 103 G HA3 0.074 4.025 3.960 -0.015 0.000 0.217 103 G C 0.898 175.888 174.900 0.150 0.000 1.159 103 G CA -0.322 44.840 45.100 0.102 0.000 0.760 103 G HN 0.720 nan 8.290 nan 0.000 0.550 104 W N 1.368 122.602 121.300 -0.110 0.000 2.335 104 W HA -0.132 4.519 4.660 -0.015 0.000 0.311 104 W C 1.814 178.367 176.519 0.057 0.000 1.213 104 W CA 1.576 58.914 57.345 -0.013 0.000 1.274 104 W CB 0.079 29.504 29.460 -0.058 0.000 1.148 104 W HN 0.429 nan 8.180 nan 0.000 0.498 105 E N -0.317 119.815 120.200 -0.114 0.000 2.072 105 E HA -0.216 4.125 4.350 -0.015 0.000 0.191 105 E C 2.208 178.747 176.600 -0.102 0.000 0.985 105 E CA 1.629 57.921 56.400 -0.179 0.000 0.801 105 E CB -0.872 28.749 29.700 -0.133 0.000 0.750 105 E HN 0.286 nan 8.360 nan 0.000 0.452 106 F N -0.516 119.340 119.950 -0.157 0.000 2.075 106 F HA -0.221 4.296 4.527 -0.016 0.000 0.297 106 F C 2.398 178.164 175.800 -0.057 0.000 1.113 106 F CA 1.013 58.840 58.000 -0.289 0.000 1.218 106 F CB -0.502 38.349 39.000 -0.248 0.000 0.984 106 F HN 0.143 nan 8.300 nan 0.000 0.472 107 Y N 1.452 121.789 120.300 0.060 0.000 2.097 107 Y HA -0.259 4.282 4.550 -0.014 0.000 0.282 107 Y C 2.467 178.272 175.900 -0.159 0.000 1.152 107 Y CA 1.753 59.839 58.100 -0.023 0.000 1.136 107 Y CB -0.412 38.038 38.460 -0.017 0.000 0.975 107 Y HN -0.032 nan 8.280 nan 0.000 0.498 108 E N 0.010 120.000 120.200 -0.351 0.000 2.077 108 E HA -0.197 4.144 4.350 -0.015 0.000 0.193 108 E C 2.358 178.827 176.600 -0.218 0.000 0.989 108 E CA 1.130 57.261 56.400 -0.449 0.000 0.800 108 E CB -0.555 28.742 29.700 -0.672 0.000 0.746 108 E HN 0.582 nan 8.360 nan 0.000 0.452 109 A N 0.928 123.718 122.820 -0.050 0.000 1.897 109 A HA -0.084 4.227 4.320 -0.015 0.000 0.215 109 A C 2.285 179.895 177.584 0.042 0.000 1.181 109 A CA 0.877 52.953 52.037 0.066 0.000 0.620 109 A CB -0.485 18.696 19.000 0.302 0.000 0.821 109 A HN 0.143 nan 8.150 nan 0.000 0.443 110 I N -1.121 119.480 120.570 0.051 0.000 2.353 110 I HA -0.164 3.997 4.170 -0.015 0.000 0.248 110 I C 2.618 178.679 176.117 -0.094 0.000 1.119 110 I CA 1.222 62.529 61.300 0.012 0.000 1.417 110 I CB -0.289 37.736 38.000 0.042 0.000 1.078 110 I HN 0.334 nan 8.210 nan 0.000 0.421 111 R N 1.732 122.092 120.500 -0.234 0.000 2.127 111 R HA -0.197 4.134 4.340 -0.015 0.000 0.238 111 R C 1.931 178.140 176.300 -0.151 0.000 1.134 111 R CA 1.566 57.495 56.100 -0.285 0.000 0.975 111 R CB -0.018 29.950 30.300 -0.552 0.000 0.865 111 R HN 0.268 nan 8.270 nan 0.000 0.447 112 K N -0.415 119.914 120.400 -0.118 0.000 2.486 112 K HA 0.045 4.356 4.320 -0.015 0.000 0.194 112 K C 0.355 176.928 176.600 -0.045 0.000 1.033 112 K CA 0.502 56.748 56.287 -0.069 0.000 1.004 112 K CB 0.318 32.782 32.500 -0.060 0.000 0.798 112 K HN 0.193 nan 8.250 nan 0.000 0.495 113 N N 0.737 119.412 118.700 -0.042 0.000 2.497 113 N HA 0.165 4.896 4.740 -0.015 0.000 0.284 113 N C -0.818 174.681 175.510 -0.019 0.000 1.459 113 N CA -0.055 52.980 53.050 -0.026 0.000 0.899 113 N CB 0.916 39.392 38.487 -0.019 0.000 1.316 113 N HN 0.041 nan 8.380 nan 0.000 0.500 114 I N 1.553 122.110 120.570 -0.022 0.000 2.441 114 I HA 0.114 4.275 4.170 -0.015 0.000 0.287 114 I C -0.225 175.889 176.117 -0.005 0.000 1.049 114 I CA -0.347 60.946 61.300 -0.011 0.000 1.381 114 I CB 0.941 38.934 38.000 -0.011 0.000 1.409 114 I HN -0.099 nan 8.210 nan 0.000 0.523 115 L N 7.731 128.953 121.223 -0.001 0.000 2.342 115 L HA 0.424 4.755 4.340 -0.015 0.000 0.276 115 L C -0.528 176.344 176.870 0.004 0.000 0.997 115 L CA -0.195 54.645 54.840 0.000 0.000 0.838 115 L CB 0.844 42.901 42.059 -0.003 0.000 1.224 115 L HN 0.453 nan 8.230 nan 0.000 0.416 116 N N 3.240 121.945 118.700 0.008 0.000 2.492 116 N HA 0.310 5.041 4.740 -0.015 0.000 0.260 116 N C -0.563 174.950 175.510 0.006 0.000 1.215 116 N CA 0.118 53.175 53.050 0.011 0.000 0.923 116 N CB 0.610 39.107 38.487 0.016 0.000 1.092 116 N HN 0.660 nan 8.380 nan 0.000 0.448 117 Q N 0.456 120.259 119.800 0.005 0.000 2.962 117 Q HA 0.421 4.752 4.340 -0.015 0.000 0.282 117 Q C -0.574 175.426 176.000 0.001 0.000 1.058 117 Q CA -0.913 54.889 55.803 -0.000 0.000 0.854 117 Q CB 0.933 29.668 28.738 -0.006 0.000 1.441 117 Q HN 0.476 nan 8.270 nan 0.000 0.497 118 N N 1.083 119.782 118.700 -0.002 0.000 2.558 118 N HA 0.215 4.946 4.740 -0.015 0.000 0.281 118 N C -1.077 174.432 175.510 -0.001 0.000 1.219 118 N CA 0.117 53.166 53.050 -0.000 0.000 0.942 118 N CB 0.401 38.887 38.487 -0.002 0.000 1.241 118 N HN 0.311 nan 8.380 nan 0.000 0.511 119 R N 0.438 120.938 120.500 -0.001 0.000 2.604 119 R HA 0.124 4.455 4.340 -0.015 0.000 0.270 119 R C -1.188 175.112 176.300 0.000 0.000 1.052 119 R CA -0.623 55.475 56.100 -0.003 0.000 0.902 119 R CB 1.895 32.188 30.300 -0.012 0.000 1.233 119 R HN 0.010 nan 8.270 nan 0.000 0.455 120 E N 3.585 123.791 120.200 0.009 0.000 2.344 120 E HA 0.113 4.454 4.350 -0.015 0.000 0.270 120 E C -0.441 176.146 176.600 -0.022 0.000 1.021 120 E CA -0.140 56.272 56.400 0.020 0.000 0.887 120 E CB 0.550 30.278 29.700 0.047 0.000 0.997 120 E HN 0.412 nan 8.360 nan 0.000 0.429 121 I N 3.547 124.070 120.570 -0.078 0.000 2.775 121 I HA -0.075 4.086 4.170 -0.015 0.000 0.290 121 I C 0.346 176.312 176.117 -0.251 0.000 1.203 121 I CA 0.580 61.716 61.300 -0.272 0.000 1.433 121 I CB 0.326 37.953 38.000 -0.621 0.000 1.354 121 I HN 0.586 nan 8.210 nan 0.000 0.579 122 D N 6.769 127.057 120.400 -0.187 0.000 2.479 122 D HA 0.188 4.819 4.640 -0.015 0.000 0.218 122 D C -0.763 175.507 176.300 -0.051 0.000 1.131 122 D CA -0.250 53.716 54.000 -0.057 0.000 0.916 122 D CB 0.120 40.916 40.800 -0.006 0.000 1.022 122 D HN 0.130 nan 8.370 nan 0.000 0.515 123 Y N 2.044 122.402 120.300 0.097 0.000 2.397 123 Y HA 0.167 4.708 4.550 -0.015 0.000 0.335 123 Y C 0.450 176.446 175.900 0.160 0.000 1.213 123 Y CA -0.455 57.729 58.100 0.141 0.000 1.391 123 Y CB 0.510 39.044 38.460 0.123 0.000 1.293 123 Y HN 0.302 nan 8.280 nan 0.000 0.557 124 F N 3.291 123.399 119.950 0.262 0.000 2.413 124 F HA 0.447 4.965 4.527 -0.015 0.000 0.359 124 F C -0.732 175.200 175.800 0.220 0.000 1.122 124 F CA -0.637 57.485 58.000 0.203 0.000 1.160 124 F CB 0.149 39.256 39.000 0.179 0.000 1.146 124 F HN 0.100 nan 8.300 nan 0.000 0.514 125 V N 7.399 127.229 119.914 -0.139 0.000 2.347 125 V HA 0.204 4.315 4.120 -0.015 0.000 0.280 125 V C -0.251 175.767 176.094 -0.127 0.000 1.021 125 V CA -0.992 61.294 62.300 -0.022 0.000 0.847 125 V CB 1.274 33.077 31.823 -0.034 0.000 0.990 125 V HN 0.493 nan 8.190 nan 0.000 0.444 126 V N 5.075 125.034 119.914 0.076 0.000 2.493 126 V HA 0.050 4.161 4.120 -0.015 0.000 0.292 126 V C 1.158 177.236 176.094 -0.027 0.000 1.016 126 V CA 0.450 62.788 62.300 0.062 0.000 1.097 126 V CB 0.356 32.209 31.823 0.049 0.000 0.947 126 V HN 0.998 nan 8.190 nan 0.000 0.479 127 E N 2.757 122.932 120.200 -0.042 0.000 2.307 127 E HA 0.081 4.422 4.350 -0.015 0.000 0.195 127 E C 0.614 177.196 176.600 -0.029 0.000 0.975 127 E CA 0.339 56.711 56.400 -0.047 0.000 0.878 127 E CB 0.554 30.218 29.700 -0.061 0.000 0.845 127 E HN 0.942 nan 8.360 nan 0.000 0.488 128 E N 0.275 120.465 120.200 -0.017 0.000 2.433 128 E HA 0.379 4.720 4.350 -0.015 0.000 0.278 128 E C -2.936 173.654 176.600 -0.015 0.000 0.976 128 E CA -2.558 53.833 56.400 -0.016 0.000 0.793 128 E CB 1.864 31.559 29.700 -0.008 0.000 1.311 128 E HN -0.280 nan 8.360 nan 0.000 0.460 129 P HA 0.256 nan 4.420 nan 0.000 0.271 129 P C -0.834 176.466 177.300 0.001 0.000 1.216 129 P CA -0.096 62.992 63.100 -0.021 0.000 0.776 129 P CB 0.559 32.245 31.700 -0.023 0.000 0.881 130 I N 2.401 122.978 120.570 0.011 0.000 2.894 130 I HA 0.511 4.672 4.170 -0.015 0.000 0.302 130 I C -1.499 174.645 176.117 0.046 0.000 1.188 130 I CA -1.263 60.057 61.300 0.033 0.000 1.014 130 I CB 1.751 39.783 38.000 0.053 0.000 1.242 130 I HN 0.165 nan 8.210 nan 0.000 0.430 131 I N 7.154 127.753 120.570 0.048 0.000 2.499 131 I HA 0.434 4.595 4.170 -0.015 0.000 0.288 131 I C -0.761 175.391 176.117 0.059 0.000 1.048 131 I CA -0.837 60.499 61.300 0.061 0.000 1.062 131 I CB 1.979 40.009 38.000 0.049 0.000 1.238 131 I HN 0.315 nan 8.210 nan 0.000 0.426 132 V N 1.900 121.856 119.914 0.070 0.000 2.628 132 V HA 0.706 4.817 4.120 -0.015 0.000 0.306 132 V C -0.663 175.466 176.094 0.060 0.000 1.045 132 V CA -0.283 62.052 62.300 0.057 0.000 0.905 132 V CB 1.959 33.814 31.823 0.052 0.000 0.997 132 V HN 0.811 nan 8.190 nan 0.000 0.436 133 E N 1.874 122.103 120.200 0.048 0.000 2.369 133 E HA 0.631 4.972 4.350 -0.015 0.000 0.270 133 E C -1.800 174.822 176.600 0.037 0.000 0.909 133 E CA -0.688 55.742 56.400 0.050 0.000 0.775 133 E CB 2.334 32.063 29.700 0.048 0.000 1.270 133 E HN 0.896 nan 8.360 nan 0.000 0.445 134 D N 1.774 122.196 120.400 0.036 0.000 2.548 134 D HA 0.057 4.688 4.640 -0.015 0.000 0.214 134 D C -1.360 174.954 176.300 0.024 0.000 1.345 134 D CA -0.224 53.790 54.000 0.023 0.000 0.945 134 D CB 0.883 41.691 40.800 0.014 0.000 1.499 134 D HN 0.589 nan 8.370 nan 0.000 0.579 135 E N 1.772 121.986 120.200 0.023 0.000 2.173 135 E HA -0.203 4.138 4.350 -0.015 0.000 0.160 135 E C 1.031 177.647 176.600 0.026 0.000 1.581 135 E CA 1.010 57.422 56.400 0.021 0.000 0.618 135 E CB -1.055 28.651 29.700 0.010 0.000 1.049 135 E HN 0.900 nan 8.360 nan 0.000 0.311 136 G N 0.954 109.786 108.800 0.053 0.000 2.420 136 G HA2 -0.376 3.575 3.960 -0.015 0.000 0.221 136 G HA3 -0.376 3.575 3.960 -0.015 0.000 0.221 136 G C 0.335 175.309 174.900 0.124 0.000 1.117 136 G CA 0.156 45.308 45.100 0.087 0.000 0.657 136 G HN 0.383 nan 8.290 nan 0.000 0.512 137 R N 0.274 120.802 120.500 0.047 0.000 2.441 137 R HA 0.739 5.070 4.340 -0.015 0.000 0.284 137 R C -0.259 176.097 176.300 0.093 0.000 1.070 137 R CA -0.068 56.046 56.100 0.024 0.000 1.047 137 R CB 1.453 31.736 30.300 -0.027 0.000 1.016 137 R HN 0.457 nan 8.270 nan 0.000 0.477 138 L N 3.325 124.623 121.223 0.124 0.000 2.455 138 L HA 0.582 4.912 4.340 -0.015 0.000 0.264 138 L C -1.562 175.365 176.870 0.095 0.000 0.968 138 L CA -0.599 54.324 54.840 0.137 0.000 0.827 138 L CB 1.714 43.897 42.059 0.207 0.000 1.317 138 L HN 0.598 nan 8.230 nan 0.000 0.407 139 I N 4.190 124.821 120.570 0.101 0.000 2.582 139 I HA 0.464 4.625 4.170 -0.015 0.000 0.292 139 I C -1.032 175.183 176.117 0.163 0.000 1.066 139 I CA -0.670 60.701 61.300 0.120 0.000 1.053 139 I CB 2.189 40.261 38.000 0.121 0.000 1.241 139 I HN 0.554 nan 8.210 nan 0.000 0.421 140 K N 4.593 125.121 120.400 0.213 0.000 2.318 140 K HA 0.954 5.265 4.320 -0.015 0.000 0.249 140 K C -1.336 175.343 176.600 0.133 0.000 0.942 140 K CA -0.806 55.580 56.287 0.165 0.000 0.808 140 K CB 2.788 35.367 32.500 0.133 0.000 1.189 140 K HN 0.582 nan 8.250 nan 0.000 0.428 141 A N 1.955 124.786 122.820 0.019 0.000 2.401 141 A HA 0.624 4.935 4.320 -0.015 0.000 0.310 141 A C -1.276 176.187 177.584 -0.201 0.000 1.075 141 A CA -0.680 51.214 52.037 -0.237 0.000 0.746 141 A CB 1.212 20.103 19.000 -0.182 0.000 1.277 141 A HN 0.966 nan 8.150 nan 0.000 0.425 142 E N 1.077 121.097 120.200 -0.300 0.000 2.412 142 E HA 0.601 4.942 4.350 -0.015 0.000 0.279 142 E C -3.135 173.361 176.600 -0.172 0.000 0.984 142 E CA -2.200 54.100 56.400 -0.168 0.000 0.788 142 E CB 1.587 31.225 29.700 -0.105 0.000 1.277 142 E HN 0.260 nan 8.360 nan 0.000 0.455 143 P HA 0.088 nan 4.420 nan 0.000 0.266 143 P C -0.910 176.351 177.300 -0.065 0.000 1.195 143 P CA 0.086 63.143 63.100 -0.071 0.000 0.768 143 P CB 0.848 32.518 31.700 -0.050 0.000 0.838 144 S N 1.126 116.799 115.700 -0.045 0.000 2.558 144 S HA 0.202 4.663 4.470 -0.015 0.000 0.277 144 S C 0.110 174.696 174.600 -0.023 0.000 1.143 144 S CA -0.633 57.548 58.200 -0.031 0.000 0.865 144 S CB 0.732 63.919 63.200 -0.022 0.000 1.102 144 S HN 0.231 nan 8.310 nan 0.000 0.454 145 D N 1.772 122.152 120.400 -0.032 0.000 2.269 145 D HA 0.091 4.722 4.640 -0.015 0.000 0.208 145 D C 1.099 177.363 176.300 -0.060 0.000 0.963 145 D CA 1.414 55.384 54.000 -0.051 0.000 0.864 145 D CB 0.097 40.867 40.800 -0.049 0.000 0.936 145 D HN 0.741 nan 8.370 nan 0.000 0.505 146 T N -1.847 112.694 114.554 -0.023 0.000 2.926 146 T HA 0.495 4.836 4.350 -0.015 0.000 0.289 146 T C -0.328 174.419 174.700 0.078 0.000 1.054 146 T CA -1.046 61.054 62.100 0.000 0.000 1.015 146 T CB 2.097 70.957 68.868 -0.013 0.000 1.167 146 T HN -0.149 nan 8.240 nan 0.000 0.526 147 L N 1.415 122.721 121.223 0.138 0.000 2.313 147 L HA 0.546 4.877 4.340 -0.015 0.000 0.282 147 L C 0.032 177.068 176.870 0.276 0.000 1.092 147 L CA 0.149 55.147 54.840 0.262 0.000 0.831 147 L CB 0.103 42.324 42.059 0.270 0.000 1.159 147 L HN 0.912 nan 8.230 nan 0.000 0.442 148 E N 4.102 124.486 120.200 0.308 0.000 2.246 148 E HA 0.603 4.944 4.350 -0.015 0.000 0.266 148 E C -1.943 174.890 176.600 0.389 0.000 0.880 148 E CA -0.714 55.843 56.400 0.262 0.000 0.762 148 E CB 1.759 31.529 29.700 0.117 0.000 1.180 148 E HN 0.442 nan 8.360 nan 0.000 0.416 149 V N 3.646 123.805 119.914 0.409 0.000 2.482 149 V HA 0.383 4.494 4.120 -0.015 0.000 0.295 149 V C -0.496 175.790 176.094 0.321 0.000 1.026 149 V CA -0.687 61.840 62.300 0.378 0.000 0.856 149 V CB 1.924 33.913 31.823 0.276 0.000 1.001 149 V HN 0.735 nan 8.190 nan 0.000 0.424 150 T N 4.658 119.393 114.554 0.302 0.000 2.779 150 T HA 0.533 4.874 4.350 -0.015 0.000 0.280 150 T C -1.195 173.644 174.700 0.231 0.000 0.987 150 T CA -0.282 61.987 62.100 0.281 0.000 0.966 150 T CB 1.026 70.088 68.868 0.323 0.000 0.933 150 T HN 0.545 nan 8.240 nan 0.000 0.442 151 Y N 2.341 122.723 120.300 0.137 0.000 2.335 151 Y HA 0.473 5.013 4.550 -0.017 0.000 0.338 151 Y C 0.004 175.955 175.900 0.084 0.000 0.977 151 Y CA -0.897 57.230 58.100 0.046 0.000 1.114 151 Y CB 1.133 39.653 38.460 0.100 0.000 1.182 151 Y HN 0.614 nan 8.280 nan 0.000 0.463 152 E N 4.219 124.190 120.200 -0.381 0.000 2.113 152 E HA 0.500 4.841 4.350 -0.015 0.000 0.273 152 E C -0.525 175.836 176.600 -0.398 0.000 0.924 152 E CA -0.718 55.616 56.400 -0.110 0.000 0.764 152 E CB 0.886 30.697 29.700 0.186 0.000 1.104 152 E HN 0.905 nan 8.360 nan 0.000 0.406 153 G N 3.125 111.895 108.800 -0.051 0.000 2.412 153 G HA2 0.285 4.236 3.960 -0.015 0.000 0.318 153 G HA3 0.285 4.236 3.960 -0.015 0.000 0.318 153 G C -0.824 173.852 174.900 -0.373 0.000 1.146 153 G CA -0.411 44.517 45.100 -0.286 0.000 0.882 153 G HN 0.582 nan 8.290 nan 0.000 0.501 154 E N 1.196 120.970 120.200 -0.709 0.000 2.580 154 E HA 0.349 4.690 4.350 -0.015 0.000 0.248 154 E C -1.248 175.102 176.600 -0.417 0.000 1.018 154 E CA -0.481 55.701 56.400 -0.363 0.000 0.775 154 E CB 0.584 30.159 29.700 -0.208 0.000 1.378 154 E HN 0.294 nan 8.360 nan 0.000 0.401 155 F N 1.806 121.764 119.950 0.014 0.000 2.399 155 F HA 0.386 4.903 4.527 -0.016 0.000 0.328 155 F C 1.446 177.215 175.800 -0.052 0.000 1.084 155 F CA -0.722 57.271 58.000 -0.012 0.000 1.053 155 F CB 1.378 40.386 39.000 0.013 0.000 1.209 155 F HN 0.262 nan 8.300 nan 0.000 0.502 156 K N 0.775 121.233 120.400 0.097 0.000 2.487 156 K HA 0.003 4.314 4.320 -0.015 0.000 0.192 156 K C 0.266 176.856 176.600 -0.018 0.000 1.027 156 K CA 0.062 56.337 56.287 -0.021 0.000 1.054 156 K CB -0.293 32.119 32.500 -0.147 0.000 0.824 156 K HN 0.570 nan 8.250 nan 0.000 0.510 157 N N -0.065 118.664 118.700 0.050 0.000 2.823 157 N HA -0.012 4.719 4.740 -0.015 0.000 0.324 157 N C 1.008 176.540 175.510 0.036 0.000 1.336 157 N CA -0.683 52.410 53.050 0.072 0.000 0.861 157 N CB -0.337 38.230 38.487 0.134 0.000 1.157 157 N HN -0.047 nan 8.380 nan 0.000 0.585 158 F N -0.742 119.289 119.950 0.136 0.000 2.236 158 F HA 0.018 4.537 4.527 -0.013 0.000 0.302 158 F C 1.815 177.681 175.800 0.110 0.000 1.073 158 F CA 0.758 58.818 58.000 0.099 0.000 1.336 158 F CB -0.817 38.225 39.000 0.070 0.000 1.040 158 F HN 0.230 nan 8.300 nan 0.000 0.507 159 L N 0.643 121.602 121.223 -0.440 0.000 2.127 159 L HA 0.003 4.334 4.340 -0.015 0.000 0.211 159 L C 2.307 179.256 176.870 0.131 0.000 1.089 159 L CA 0.946 55.680 54.840 -0.177 0.000 0.757 159 L CB -1.549 40.277 42.059 -0.389 0.000 0.899 159 L HN 0.615 nan 8.230 nan 0.000 0.434 160 G N -0.021 108.876 108.800 0.162 0.000 2.614 160 G HA2 -0.389 3.562 3.960 -0.015 0.000 0.303 160 G HA3 -0.389 3.562 3.960 -0.015 0.000 0.303 160 G C 0.168 175.194 174.900 0.209 0.000 1.270 160 G CA 0.348 45.551 45.100 0.172 0.000 0.988 160 G HN 0.348 nan 8.290 nan 0.000 0.551 161 R N 1.439 122.036 120.500 0.162 0.000 2.295 161 R HA 0.549 4.880 4.340 -0.015 0.000 0.324 161 R C 0.261 176.667 176.300 0.177 0.000 0.968 161 R CA 0.023 56.215 56.100 0.154 0.000 0.837 161 R CB 0.612 30.993 30.300 0.135 0.000 1.133 161 R HN 0.875 nan 8.270 nan 0.000 0.450 162 Q N 2.722 122.648 119.800 0.209 0.000 2.685 162 Q HA 0.441 4.772 4.340 -0.015 0.000 0.301 162 Q C -1.754 174.396 176.000 0.250 0.000 0.924 162 Q CA -1.232 54.700 55.803 0.216 0.000 0.755 162 Q CB 2.161 31.026 28.738 0.211 0.000 1.470 162 Q HN 0.333 nan 8.270 nan 0.000 0.434 163 K N 0.512 121.062 120.400 0.251 0.000 2.498 163 K HA 0.641 4.952 4.320 -0.015 0.000 0.254 163 K C -2.207 174.586 176.600 0.323 0.000 0.933 163 K CA -0.631 55.819 56.287 0.272 0.000 0.806 163 K CB 2.049 34.679 32.500 0.216 0.000 1.301 163 K HN 0.619 nan 8.250 nan 0.000 0.432 164 F N 1.372 121.431 119.950 0.182 0.000 2.581 164 F HA 0.431 4.949 4.527 -0.016 0.000 0.311 164 F C -1.293 174.606 175.800 0.165 0.000 1.113 164 F CA -0.278 57.807 58.000 0.141 0.000 0.935 164 F CB 2.442 41.507 39.000 0.110 0.000 1.232 164 F HN 0.353 nan 8.300 nan 0.000 0.445 165 T N 6.579 120.783 114.554 -0.582 0.000 2.786 165 T HA 0.322 4.663 4.350 -0.015 0.000 0.283 165 T C -1.171 173.296 174.700 -0.388 0.000 0.992 165 T CA -0.266 61.664 62.100 -0.283 0.000 0.954 165 T CB 0.563 69.328 68.868 -0.172 0.000 0.934 165 T HN 0.444 nan 8.240 nan 0.000 0.440 166 F N 5.813 125.716 119.950 -0.079 0.000 2.410 166 F HA 0.604 5.122 4.527 -0.015 0.000 0.348 166 F C -0.038 175.762 175.800 -0.000 0.000 1.106 166 F CA -0.650 57.364 58.000 0.024 0.000 1.163 166 F CB 0.585 39.674 39.000 0.148 0.000 1.129 166 F HN 0.379 nan 8.300 nan 0.000 0.516 167 V N 2.421 121.789 119.914 -0.909 0.000 2.864 167 V HA 0.495 4.606 4.120 -0.015 0.000 0.314 167 V C -0.402 174.905 176.094 -1.311 0.000 1.073 167 V CA -1.200 60.575 62.300 -0.874 0.000 0.956 167 V CB 1.541 33.136 31.823 -0.381 0.000 1.023 167 V HN 0.804 nan 8.190 nan 0.000 0.435 168 E N 1.667 121.437 120.200 -0.717 0.000 2.608 168 E HA 0.315 4.656 4.350 -0.015 0.000 0.259 168 E C 1.222 177.691 176.600 -0.218 0.000 0.951 168 E CA 1.410 57.627 56.400 -0.306 0.000 0.945 168 E CB 0.285 29.950 29.700 -0.059 0.000 0.916 168 E HN 1.543 nan 8.360 nan 0.000 0.477 169 G N 3.657 112.419 108.800 -0.064 0.000 2.194 169 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.236 169 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.236 169 G C 0.436 175.344 174.900 0.013 0.000 0.987 169 G CA -0.108 44.991 45.100 -0.002 0.000 0.635 169 G HN 0.521 nan 8.290 nan 0.000 0.520 170 N N 0.775 119.444 118.700 -0.051 0.000 2.389 170 N HA 0.373 5.104 4.740 -0.015 0.000 0.260 170 N C 1.313 176.990 175.510 0.279 0.000 1.191 170 N CA 0.322 53.401 53.050 0.048 0.000 0.885 170 N CB 0.572 39.019 38.487 -0.067 0.000 1.162 170 N HN 0.451 nan 8.380 nan 0.000 0.512 171 E N 0.820 121.231 120.200 0.352 0.000 2.118 171 E HA -0.151 4.190 4.350 -0.015 0.000 0.195 171 E C 1.248 177.871 176.600 0.039 0.000 0.992 171 E CA 1.068 57.645 56.400 0.296 0.000 0.804 171 E CB 0.031 29.883 29.700 0.252 0.000 0.741 171 E HN 0.462 nan 8.360 nan 0.000 0.458 172 E N 0.421 120.657 120.200 0.060 0.000 2.333 172 E HA -0.177 4.164 4.350 -0.015 0.000 0.198 172 E C 1.425 178.049 176.600 0.040 0.000 1.007 172 E CA 0.633 57.060 56.400 0.044 0.000 0.845 172 E CB -0.024 29.769 29.700 0.155 0.000 0.766 172 E HN 0.425 nan 8.360 nan 0.000 0.507 173 E N 0.113 120.353 120.200 0.068 0.000 2.358 173 E HA -0.083 4.258 4.350 -0.015 0.000 0.195 173 E C 1.961 178.466 176.600 -0.158 0.000 1.010 173 E CA 0.657 57.057 56.400 -0.000 0.000 0.856 173 E CB 0.127 29.931 29.700 0.173 0.000 0.795 173 E HN 0.449 nan 8.360 nan 0.000 0.504 174 I N -3.158 117.367 120.570 -0.076 0.000 4.456 174 I HA 0.056 4.217 4.170 -0.015 0.000 0.329 174 I C 1.924 177.849 176.117 -0.320 0.000 1.313 174 I CA -0.059 61.136 61.300 -0.174 0.000 1.205 174 I CB 0.324 38.319 38.000 -0.010 0.000 1.179 174 I HN -0.125 nan 8.210 nan 0.000 0.419 175 V N -0.451 119.293 119.914 -0.283 0.000 2.970 175 V HA 0.051 4.162 4.120 -0.015 0.000 0.260 175 V C 1.957 177.885 176.094 -0.277 0.000 1.100 175 V CA 1.143 63.202 62.300 -0.401 0.000 1.122 175 V CB -0.662 30.967 31.823 -0.323 0.000 0.721 175 V HN 0.494 nan 8.190 nan 0.000 0.483 176 L N 0.822 121.952 121.223 -0.155 0.000 2.529 176 L HA 0.469 4.800 4.340 -0.015 0.000 0.223 176 L C 1.655 178.456 176.870 -0.114 0.000 1.113 176 L CA 0.424 55.187 54.840 -0.129 0.000 0.861 176 L CB -0.280 41.676 42.059 -0.172 0.000 1.012 176 L HN 0.357 nan 8.230 nan 0.000 0.461 177 A N 1.174 123.922 122.820 -0.120 0.000 2.454 177 A HA 0.340 4.651 4.320 -0.015 0.000 0.260 177 A C 0.137 177.718 177.584 -0.005 0.000 1.106 177 A CA -0.110 51.908 52.037 -0.032 0.000 0.780 177 A CB 0.049 19.017 19.000 -0.053 0.000 1.044 177 A HN 0.244 nan 8.150 nan 0.000 0.498 178 R N 1.433 121.885 120.500 -0.081 0.000 2.500 178 R HA 0.429 4.760 4.340 -0.015 0.000 0.277 178 R C 0.365 176.325 176.300 -0.568 0.000 1.026 178 R CA -0.169 55.797 56.100 -0.223 0.000 1.058 178 R CB 0.815 31.014 30.300 -0.169 0.000 1.078 178 R HN 0.821 nan 8.270 nan 0.000 0.509 179 T N 0.199 114.287 114.554 -0.776 0.000 2.939 179 T HA 0.136 4.477 4.350 -0.015 0.000 0.319 179 T C 0.004 174.526 174.700 -0.298 0.000 1.082 179 T CA -0.083 61.595 62.100 -0.704 0.000 1.133 179 T CB -0.079 68.652 68.868 -0.228 0.000 1.019 179 T HN 0.484 nan 8.240 nan 0.000 0.548 180 F N -0.886 118.837 119.950 -0.378 0.000 2.599 180 F HA 0.876 5.392 4.527 -0.018 0.000 0.311 180 F C -0.717 174.848 175.800 -0.392 0.000 1.076 180 F CA -1.635 56.137 58.000 -0.380 0.000 0.937 180 F CB 1.241 39.970 39.000 -0.451 0.000 1.282 180 F HN 0.901 nan 8.300 nan 0.000 0.460 181 A N 1.852 124.460 122.820 -0.354 0.000 2.539 181 A HA 0.786 5.097 4.320 -0.015 0.000 0.296 181 A C -1.979 175.284 177.584 -0.534 0.000 1.073 181 A CA -0.758 51.018 52.037 -0.436 0.000 0.700 181 A CB 1.005 19.852 19.000 -0.255 0.000 1.296 181 A HN 0.726 nan 8.150 nan 0.000 0.405 182 F N 1.159 120.913 119.950 -0.328 0.000 2.399 182 F HA 0.284 4.807 4.527 -0.006 0.000 0.334 182 F C 1.567 177.046 175.800 -0.535 0.000 1.097 182 F CA -0.076 57.539 58.000 -0.641 0.000 1.076 182 F CB 1.466 39.577 39.000 -1.482 0.000 1.162 182 F HN 0.826 nan 8.300 nan 0.000 0.495 183 D N 1.082 121.417 120.400 -0.108 0.000 2.182 183 D HA -0.268 4.363 4.640 -0.015 0.000 0.201 183 D C 1.653 178.003 176.300 0.085 0.000 0.986 183 D CA 1.241 55.243 54.000 0.004 0.000 0.847 183 D CB -0.959 39.924 40.800 0.138 0.000 0.942 183 D HN 0.719 nan 8.370 nan 0.000 0.467 184 W N 0.943 122.352 121.300 0.181 0.000 2.699 184 W HA 0.241 4.901 4.660 0.001 0.000 0.249 184 W C 1.336 177.938 176.519 0.137 0.000 1.280 184 W CA 0.227 57.652 57.345 0.133 0.000 1.345 184 W CB -0.430 29.095 29.460 0.108 0.000 1.128 184 W HN -0.055 nan 8.180 nan 0.000 0.642 185 E N 0.698 120.844 120.200 -0.091 0.000 2.400 185 E HA 0.013 4.354 4.350 -0.015 0.000 0.195 185 E C 2.061 178.698 176.600 0.061 0.000 1.012 185 E CA 0.342 56.763 56.400 0.034 0.000 0.875 185 E CB -0.102 29.576 29.700 -0.036 0.000 0.859 185 E HN 0.357 nan 8.360 nan 0.000 0.498 186 I N 1.510 122.085 120.570 0.008 0.000 2.208 186 I HA -0.296 3.865 4.170 -0.015 0.000 0.245 186 I C 2.204 178.327 176.117 0.010 0.000 1.097 186 I CA 1.344 62.634 61.300 -0.016 0.000 1.363 186 I CB -0.240 37.730 38.000 -0.051 0.000 1.051 186 I HN 0.136 nan 8.210 nan 0.000 0.413 187 E N -0.096 120.139 120.200 0.057 0.000 2.058 187 E HA -0.315 4.026 4.350 -0.015 0.000 0.194 187 E C 2.086 178.719 176.600 0.056 0.000 0.997 187 E CA 1.768 58.202 56.400 0.056 0.000 0.801 187 E CB -0.280 29.471 29.700 0.085 0.000 0.746 187 E HN 0.560 nan 8.360 nan 0.000 0.450 188 H N 0.760 119.844 119.070 0.023 0.000 2.319 188 H HA -0.098 4.453 4.556 -0.007 0.000 0.299 188 H C 1.978 177.272 175.328 -0.057 0.000 1.092 188 H CA 1.868 57.925 56.048 0.014 0.000 1.302 188 H CB -0.207 29.592 29.762 0.062 0.000 1.373 188 H HN 0.066 nan 8.280 nan 0.000 0.497 189 I N 0.348 120.801 120.570 -0.195 0.000 2.208 189 I HA -0.267 3.894 4.170 -0.015 0.000 0.245 189 I C 2.271 178.236 176.117 -0.253 0.000 1.097 189 I CA 1.267 62.364 61.300 -0.339 0.000 1.363 189 I CB -0.215 37.650 38.000 -0.226 0.000 1.051 189 I HN 0.240 nan 8.210 nan 0.000 0.413 190 K N 0.683 120.994 120.400 -0.148 0.000 2.097 190 K HA -0.185 4.126 4.320 -0.015 0.000 0.205 190 K C 2.099 178.629 176.600 -0.118 0.000 1.050 190 K CA 1.177 57.401 56.287 -0.105 0.000 0.938 190 K CB -0.302 32.160 32.500 -0.063 0.000 0.718 190 K HN 0.121 nan 8.250 nan 0.000 0.442 191 K N 1.280 121.597 120.400 -0.138 0.000 2.217 191 K HA -0.070 4.241 4.320 -0.015 0.000 0.202 191 K C 1.632 178.142 176.600 -0.152 0.000 1.051 191 K CA 0.595 56.813 56.287 -0.116 0.000 0.952 191 K CB 0.093 32.546 32.500 -0.078 0.000 0.736 191 K HN 0.069 nan 8.250 nan 0.000 0.453 192 V N -2.814 116.947 119.914 -0.255 0.000 3.646 192 V HA 0.344 4.455 4.120 -0.015 0.000 0.277 192 V C 0.848 176.846 176.094 -0.160 0.000 1.274 192 V CA 0.381 62.554 62.300 -0.213 0.000 1.164 192 V CB -0.642 31.012 31.823 -0.282 0.000 0.926 192 V HN 0.313 nan 8.190 nan 0.000 0.442 193 G N 0.194 108.909 108.800 -0.142 0.000 2.149 193 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.235 193 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.235 193 G C -0.279 174.550 174.900 -0.118 0.000 1.018 193 G CA 0.531 45.566 45.100 -0.109 0.000 0.728 193 G HN 0.592 nan 8.290 nan 0.000 0.508 194 L N -1.642 119.497 121.223 -0.139 0.000 2.211 194 L HA 0.782 5.113 4.340 -0.015 0.000 0.259 194 L C 1.824 178.711 176.870 0.029 0.000 1.031 194 L CA -0.525 54.258 54.840 -0.095 0.000 0.877 194 L CB 1.202 43.078 42.059 -0.306 0.000 1.457 194 L HN 0.971 nan 8.230 nan 0.000 0.466 195 G N -0.070 108.890 108.800 0.267 0.000 2.187 195 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.261 195 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.261 195 G C 0.834 175.734 174.900 -0.000 0.000 1.000 195 G CA 0.884 46.039 45.100 0.092 0.000 0.718 195 G HN 0.681 nan 8.290 nan 0.000 0.519 196 K N -0.359 120.047 120.400 0.011 0.000 2.283 196 K HA 0.058 4.369 4.320 -0.015 0.000 0.202 196 K C 2.382 178.969 176.600 -0.021 0.000 1.048 196 K CA 0.963 57.243 56.287 -0.012 0.000 0.948 196 K CB -0.020 32.476 32.500 -0.006 0.000 0.742 196 K HN 0.385 nan 8.250 nan 0.000 0.458 197 G N 0.849 109.628 108.800 -0.035 0.000 3.233 197 G HA2 0.094 4.045 3.960 -0.015 0.000 0.234 197 G HA3 0.094 4.045 3.960 -0.015 0.000 0.234 197 G C 0.358 175.221 174.900 -0.062 0.000 1.137 197 G CA -0.269 44.806 45.100 -0.042 0.000 0.763 197 G HN 0.221 nan 8.290 nan 0.000 0.549 198 G N 0.504 109.259 108.800 -0.076 0.000 2.406 198 G HA2 0.464 4.415 3.960 -0.015 0.000 0.251 198 G HA3 0.464 4.415 3.960 -0.015 0.000 0.251 198 G C 0.138 174.995 174.900 -0.071 0.000 1.271 198 G CA 0.754 45.800 45.100 -0.089 0.000 0.859 198 G HN 0.867 nan 8.290 nan 0.000 0.540 199 S N 0.840 116.497 115.700 -0.070 0.000 2.727 199 S HA 0.340 4.801 4.470 -0.015 0.000 0.278 199 S C 0.666 175.229 174.600 -0.061 0.000 1.186 199 S CA -0.867 57.297 58.200 -0.060 0.000 0.836 199 S CB 0.648 63.823 63.200 -0.042 0.000 1.186 199 S HN 0.344 nan 8.310 nan 0.000 0.499 200 L N 0.826 122.020 121.223 -0.048 0.000 2.552 200 L HA 0.180 4.511 4.340 -0.015 0.000 0.227 200 L C 2.005 178.851 176.870 -0.041 0.000 1.146 200 L CA 0.513 55.330 54.840 -0.040 0.000 0.858 200 L CB -0.486 41.562 42.059 -0.019 0.000 0.969 200 L HN 0.641 nan 8.230 nan 0.000 0.451 201 K N 0.775 121.152 120.400 -0.040 0.000 2.314 201 K HA 0.002 4.313 4.320 -0.015 0.000 0.198 201 K C 0.910 177.481 176.600 -0.047 0.000 1.045 201 K CA 0.953 57.217 56.287 -0.038 0.000 0.988 201 K CB 0.055 32.539 32.500 -0.026 0.000 0.783 201 K HN 0.431 nan 8.250 nan 0.000 0.484 202 N N -0.521 118.146 118.700 -0.055 0.000 2.143 202 N HA 0.011 4.742 4.740 -0.015 0.000 0.222 202 N C -0.724 174.737 175.510 -0.081 0.000 1.264 202 N CA -0.217 52.795 53.050 -0.063 0.000 0.897 202 N CB 0.976 39.430 38.487 -0.056 0.000 1.092 202 N HN -0.258 nan 8.380 nan 0.000 0.516 203 T N 0.564 115.066 114.554 -0.087 0.000 3.032 203 T HA 0.372 4.713 4.350 -0.015 0.000 0.312 203 T C -0.819 173.828 174.700 -0.088 0.000 1.078 203 T CA -0.584 61.452 62.100 -0.106 0.000 1.028 203 T CB 1.837 70.635 68.868 -0.118 0.000 1.091 203 T HN 0.014 nan 8.240 nan 0.000 0.457 204 L N 2.914 124.086 121.223 -0.087 0.000 2.315 204 L HA 0.458 4.789 4.340 -0.015 0.000 0.283 204 L C -0.286 176.549 176.870 -0.059 0.000 1.089 204 L CA -0.632 54.173 54.840 -0.058 0.000 0.833 204 L CB 0.663 42.685 42.059 -0.062 0.000 1.170 204 L HN 0.389 nan 8.230 nan 0.000 0.442 205 V N 6.029 125.936 119.914 -0.012 0.000 2.370 205 V HA 0.417 4.528 4.120 -0.015 0.000 0.279 205 V C 0.126 176.342 176.094 0.203 0.000 1.029 205 V CA -0.411 61.891 62.300 0.003 0.000 0.870 205 V CB 1.471 33.245 31.823 -0.082 0.000 0.984 205 V HN 0.502 nan 8.190 nan 0.000 0.451 206 L N 4.373 125.678 121.223 0.137 0.000 2.346 206 L HA 0.868 5.199 4.340 -0.015 0.000 0.274 206 L C 0.693 177.833 176.870 0.450 0.000 1.007 206 L CA -0.384 54.633 54.840 0.294 0.000 0.818 206 L CB 1.911 44.051 42.059 0.134 0.000 1.284 206 L HN 0.707 nan 8.230 nan 0.000 0.424 207 G N 0.466 109.580 108.800 0.524 0.000 2.753 207 G HA2 0.310 4.261 3.960 -0.015 0.000 0.285 207 G HA3 0.310 4.261 3.960 -0.015 0.000 0.285 207 G C 0.387 175.641 174.900 0.591 0.000 1.344 207 G CA -0.445 44.988 45.100 0.555 0.000 1.050 207 G HN 0.507 nan 8.290 nan 0.000 0.532 208 K N -0.281 120.441 120.400 0.536 0.000 2.063 208 K HA -0.074 4.237 4.320 -0.015 0.000 0.208 208 K C 0.901 177.757 176.600 0.428 0.000 1.048 208 K CA 1.562 58.093 56.287 0.407 0.000 0.928 208 K CB 0.090 32.721 32.500 0.220 0.000 0.713 208 K HN 0.467 nan 8.250 nan 0.000 0.442 209 D N -0.223 120.376 120.400 0.332 0.000 2.500 209 D HA 0.033 4.664 4.640 -0.015 0.000 0.218 209 D C 0.086 176.367 176.300 -0.032 0.000 1.140 209 D CA 0.182 54.299 54.000 0.196 0.000 0.830 209 D CB 0.881 41.724 40.800 0.072 0.000 1.055 209 D HN 0.287 nan 8.370 nan 0.000 0.512 210 K N -0.038 120.389 120.400 0.045 0.000 2.395 210 K HA 0.673 4.984 4.320 -0.015 0.000 0.247 210 K C -0.770 175.789 176.600 -0.069 0.000 0.973 210 K CA -0.867 55.313 56.287 -0.177 0.000 0.828 210 K CB 2.769 35.071 32.500 -0.331 0.000 1.272 210 K HN -0.330 nan 8.250 nan 0.000 0.439 211 V N 2.710 122.516 119.914 -0.179 0.000 2.350 211 V HA 0.158 4.269 4.120 -0.015 0.000 0.285 211 V C -0.185 175.854 176.094 -0.091 0.000 1.014 211 V CA -0.632 61.644 62.300 -0.039 0.000 0.831 211 V CB 0.520 32.317 31.823 -0.043 0.000 1.000 211 V HN 0.767 nan 8.190 nan 0.000 0.433 212 Y N 1.850 122.156 120.300 0.011 0.000 2.286 212 Y HA -0.006 4.533 4.550 -0.017 0.000 0.293 212 Y C 1.375 177.262 175.900 -0.021 0.000 1.124 212 Y CA 0.349 58.448 58.100 -0.002 0.000 1.178 212 Y CB -0.078 38.384 38.460 0.004 0.000 1.010 212 Y HN 0.599 nan 8.280 nan 0.000 0.536 213 N N 3.016 121.789 118.700 0.123 0.000 2.411 213 N HA -0.046 4.685 4.740 -0.015 0.000 0.265 213 N C -1.805 173.707 175.510 0.002 0.000 1.266 213 N CA -0.484 52.589 53.050 0.038 0.000 0.889 213 N CB 0.214 38.702 38.487 0.001 0.000 1.069 213 N HN 0.124 nan 8.380 nan 0.000 0.476 214 P HA -0.195 nan 4.420 nan 0.000 0.220 214 P C 0.857 178.132 177.300 -0.043 0.000 1.148 214 P CA 1.106 64.192 63.100 -0.024 0.000 0.803 214 P CB 0.264 31.954 31.700 -0.017 0.000 0.782 215 E N 0.653 120.823 120.200 -0.049 0.000 2.409 215 E HA -0.024 4.317 4.350 -0.015 0.000 0.198 215 E C 1.184 177.734 176.600 -0.083 0.000 1.024 215 E CA 1.036 57.394 56.400 -0.070 0.000 0.861 215 E CB -1.104 28.547 29.700 -0.081 0.000 0.788 215 E HN 0.201 nan 8.360 nan 0.000 0.521 216 G N 1.288 110.045 108.800 -0.071 0.000 2.641 216 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.254 216 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.254 216 G C -0.354 174.492 174.900 -0.090 0.000 1.315 216 G CA 0.105 45.159 45.100 -0.077 0.000 0.907 216 G HN 0.265 nan 8.290 nan 0.000 0.572 217 L N 0.767 121.936 121.223 -0.089 0.000 2.305 217 L HA 0.414 4.745 4.340 -0.015 0.000 0.281 217 L C 2.036 178.796 176.870 -0.183 0.000 1.085 217 L CA -0.342 54.434 54.840 -0.107 0.000 0.813 217 L CB 1.362 43.392 42.059 -0.049 0.000 1.157 217 L HN 0.790 nan 8.230 nan 0.000 0.436 218 R N 2.566 122.889 120.500 -0.295 0.000 2.092 218 R HA -0.060 4.271 4.340 -0.015 0.000 0.231 218 R C -0.509 175.355 176.300 -0.727 0.000 1.119 218 R CA 1.224 56.981 56.100 -0.573 0.000 0.970 218 R CB 0.232 30.052 30.300 -0.800 0.000 0.864 218 R HN 0.544 nan 8.270 nan 0.000 0.440 219 Y N -0.657 119.582 120.300 -0.102 0.000 2.545 219 Y HA 0.160 4.701 4.550 -0.016 0.000 0.348 219 Y C 0.742 176.607 175.900 -0.059 0.000 1.002 219 Y CA -1.123 56.930 58.100 -0.079 0.000 1.039 219 Y CB 1.351 39.748 38.460 -0.105 0.000 1.271 219 Y HN -0.063 nan 8.280 nan 0.000 0.467 220 E N 1.037 121.318 120.200 0.135 0.000 2.204 220 E HA -0.207 4.134 4.350 -0.015 0.000 0.195 220 E C -0.007 176.646 176.600 0.088 0.000 0.990 220 E CA 1.830 58.290 56.400 0.100 0.000 0.821 220 E CB -0.343 29.416 29.700 0.100 0.000 0.750 220 E HN 0.819 nan 8.360 nan 0.000 0.477 221 N N 0.719 119.467 118.700 0.080 0.000 2.321 221 N HA 0.009 4.740 4.740 -0.015 0.000 0.242 221 N C 1.113 176.580 175.510 -0.072 0.000 1.141 221 N CA 0.187 53.250 53.050 0.021 0.000 0.864 221 N CB 0.388 38.919 38.487 0.073 0.000 1.100 221 N HN 0.300 nan 8.380 nan 0.000 0.510 222 E N 1.011 121.195 120.200 -0.027 0.000 2.114 222 E HA -0.152 4.189 4.350 -0.015 0.000 0.199 222 E C -0.874 175.624 176.600 -0.170 0.000 1.008 222 E CA 1.452 57.837 56.400 -0.024 0.000 0.810 222 E CB -0.472 29.245 29.700 0.029 0.000 0.739 222 E HN 0.300 nan 8.360 nan 0.000 0.456 223 P HA -0.137 nan 4.420 nan 0.000 0.217 223 P C 1.433 178.547 177.300 -0.310 0.000 1.150 223 P CA 0.979 63.629 63.100 -0.751 0.000 0.832 223 P CB 0.082 30.825 31.700 -1.596 0.000 0.787 224 V N -0.057 119.769 119.914 -0.145 0.000 2.427 224 V HA -0.207 3.904 4.120 -0.015 0.000 0.248 224 V C 2.429 178.505 176.094 -0.029 0.000 1.051 224 V CA 1.673 64.008 62.300 0.059 0.000 1.048 224 V CB -0.933 31.046 31.823 0.260 0.000 0.666 224 V HN 0.081 nan 8.190 nan 0.000 0.456 225 R N -0.596 119.779 120.500 -0.208 0.000 2.096 225 R HA -0.206 4.125 4.340 -0.015 0.000 0.235 225 R C 2.292 178.513 176.300 -0.132 0.000 1.127 225 R CA 1.869 57.734 56.100 -0.391 0.000 0.968 225 R CB -0.539 29.336 30.300 -0.708 0.000 0.861 225 R HN 0.609 nan 8.270 nan 0.000 0.440 226 H N 1.173 120.181 119.070 -0.104 0.000 2.389 226 H HA -0.005 4.541 4.556 -0.016 0.000 0.299 226 H C 1.809 177.189 175.328 0.088 0.000 1.081 226 H CA 1.389 57.461 56.048 0.040 0.000 1.345 226 H CB 0.279 30.119 29.762 0.130 0.000 1.393 226 H HN -0.113 nan 8.280 nan 0.000 0.520 227 K N -0.023 120.365 120.400 -0.019 0.000 2.097 227 K HA -0.074 4.237 4.320 -0.015 0.000 0.206 227 K C 2.240 178.695 176.600 -0.241 0.000 1.049 227 K CA 0.985 57.086 56.287 -0.310 0.000 0.933 227 K CB -0.412 31.467 32.500 -1.035 0.000 0.717 227 K HN 0.226 nan 8.250 nan 0.000 0.442 228 V N 1.177 121.042 119.914 -0.081 0.000 2.295 228 V HA -0.237 3.874 4.120 -0.015 0.000 0.246 228 V C 2.127 178.206 176.094 -0.025 0.000 1.049 228 V CA 1.670 64.003 62.300 0.055 0.000 1.024 228 V CB -0.573 31.390 31.823 0.233 0.000 0.648 228 V HN 0.142 nan 8.190 nan 0.000 0.447 229 F N 1.567 121.388 119.950 -0.216 0.000 2.126 229 F HA -0.232 4.285 4.527 -0.016 0.000 0.299 229 F C 2.183 177.856 175.800 -0.212 0.000 1.096 229 F CA 2.142 59.982 58.000 -0.267 0.000 1.255 229 F CB -0.444 38.347 39.000 -0.349 0.000 0.997 229 F HN 0.220 nan 8.300 nan 0.000 0.479 230 D N 0.294 120.535 120.400 -0.265 0.000 2.097 230 D HA -0.179 4.452 4.640 -0.015 0.000 0.195 230 D C 2.279 178.497 176.300 -0.137 0.000 0.989 230 D CA 1.393 55.291 54.000 -0.171 0.000 0.827 230 D CB -0.690 40.056 40.800 -0.090 0.000 0.966 230 D HN 0.320 nan 8.370 nan 0.000 0.456 231 L N 0.926 122.070 121.223 -0.131 0.000 2.083 231 L HA -0.089 4.242 4.340 -0.015 0.000 0.209 231 L C 2.091 178.867 176.870 -0.157 0.000 1.083 231 L CA 1.282 56.059 54.840 -0.105 0.000 0.752 231 L CB -0.598 41.428 42.059 -0.056 0.000 0.899 231 L HN 0.012 nan 8.230 nan 0.000 0.433 232 I N -0.622 119.820 120.570 -0.214 0.000 2.286 232 I HA -0.205 3.956 4.170 -0.015 0.000 0.248 232 I C 2.432 178.514 176.117 -0.059 0.000 1.115 232 I CA 1.168 62.335 61.300 -0.221 0.000 1.392 232 I CB -0.965 36.792 38.000 -0.405 0.000 1.065 232 I HN 0.410 nan 8.210 nan 0.000 0.418 233 G N 0.515 109.212 108.800 -0.171 0.000 2.433 233 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.216 233 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.216 233 G C 1.286 176.194 174.900 0.014 0.000 1.186 233 G CA 0.903 45.954 45.100 -0.081 0.000 0.779 233 G HN 0.272 nan 8.290 nan 0.000 0.543 234 D N 0.531 120.930 120.400 -0.002 0.000 2.178 234 D HA -0.061 4.570 4.640 -0.015 0.000 0.201 234 D C 2.583 178.879 176.300 -0.008 0.000 0.980 234 D CA 0.402 54.412 54.000 0.016 0.000 0.842 234 D CB -0.217 40.607 40.800 0.041 0.000 0.948 234 D HN 0.283 nan 8.370 nan 0.000 0.472 235 L N -0.094 121.107 121.223 -0.037 0.000 2.191 235 L HA -0.193 4.138 4.340 -0.015 0.000 0.212 235 L C 2.302 179.154 176.870 -0.030 0.000 1.103 235 L CA 0.664 55.462 54.840 -0.072 0.000 0.769 235 L CB -0.315 41.666 42.059 -0.129 0.000 0.908 235 L HN 0.064 nan 8.230 nan 0.000 0.438 236 Y N 0.575 120.750 120.300 -0.208 0.000 2.497 236 Y HA -0.091 4.450 4.550 -0.016 0.000 0.292 236 Y C 2.093 177.887 175.900 -0.176 0.000 1.137 236 Y CA 0.609 58.501 58.100 -0.347 0.000 1.285 236 Y CB -0.371 37.883 38.460 -0.343 0.000 0.991 236 Y HN 0.138 nan 8.280 nan 0.000 0.556 237 L N -0.681 120.552 121.223 0.017 0.000 2.549 237 L HA -0.189 4.142 4.340 -0.015 0.000 0.229 237 L C 1.927 178.817 176.870 0.032 0.000 1.158 237 L CA 0.448 55.295 54.840 0.012 0.000 0.842 237 L CB -0.498 41.594 42.059 0.056 0.000 0.952 237 L HN 0.132 nan 8.230 nan 0.000 0.452 238 L N -0.252 120.939 121.223 -0.055 0.000 2.465 238 L HA -0.011 4.320 4.340 -0.015 0.000 0.224 238 L C 1.759 178.616 176.870 -0.022 0.000 1.145 238 L CA 0.870 55.611 54.840 -0.165 0.000 0.834 238 L CB -0.394 41.328 42.059 -0.563 0.000 0.944 238 L HN 0.510 nan 8.230 nan 0.000 0.451 239 G N -1.218 107.579 108.800 -0.005 0.000 2.213 239 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.236 239 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.236 239 G C 0.218 175.133 174.900 0.025 0.000 0.991 239 G CA 0.139 45.226 45.100 -0.022 0.000 0.629 239 G HN 0.361 nan 8.290 nan 0.000 0.517 240 S N 0.527 116.322 115.700 0.160 0.000 2.618 240 S HA 0.738 5.199 4.470 -0.015 0.000 0.277 240 S C -3.159 171.607 174.600 0.278 0.000 1.138 240 S CA -1.199 57.143 58.200 0.236 0.000 0.844 240 S CB 2.816 66.132 63.200 0.192 0.000 1.127 240 S HN 0.120 nan 8.310 nan 0.000 0.474 241 P HA 0.264 nan 4.420 nan 0.000 0.268 241 P C -1.143 176.409 177.300 0.420 0.000 1.208 241 P CA -0.279 62.873 63.100 0.086 0.000 0.777 241 P CB 0.356 32.150 31.700 0.156 0.000 0.875 242 V N 3.728 123.981 119.914 0.566 0.000 2.581 242 V HA 0.393 4.504 4.120 -0.015 0.000 0.303 242 V C 0.051 176.421 176.094 0.459 0.000 1.041 242 V CA -0.545 62.074 62.300 0.531 0.000 0.907 242 V CB 1.826 33.929 31.823 0.466 0.000 0.994 242 V HN 0.363 nan 8.190 nan 0.000 0.442 243 K N 3.160 123.795 120.400 0.391 0.000 2.425 243 K HA 0.804 5.115 4.320 -0.015 0.000 0.259 243 K C -0.032 176.714 176.600 0.242 0.000 0.978 243 K CA -0.193 56.231 56.287 0.228 0.000 0.883 243 K CB 1.647 34.176 32.500 0.049 0.000 1.110 243 K HN 1.048 nan 8.250 nan 0.000 0.436 244 G N 1.364 110.311 108.800 0.245 0.000 2.387 244 G HA2 0.235 4.186 3.960 -0.015 0.000 0.294 244 G HA3 0.235 4.186 3.960 -0.015 0.000 0.294 244 G C -1.725 173.146 174.900 -0.048 0.000 1.509 244 G CA -0.817 44.283 45.100 0.001 0.000 0.806 244 G HN 0.282 nan 8.290 nan 0.000 0.546 245 K N 0.264 120.491 120.400 -0.288 0.000 2.265 245 K HA 0.720 5.031 4.320 -0.015 0.000 0.267 245 K C -1.343 175.065 176.600 -0.321 0.000 0.994 245 K CA -0.584 55.625 56.287 -0.129 0.000 0.860 245 K CB 0.633 33.096 32.500 -0.062 0.000 1.099 245 K HN 0.241 nan 8.250 nan 0.000 0.448 246 F N 3.686 123.720 119.950 0.141 0.000 2.520 246 F HA 0.343 4.860 4.527 -0.016 0.000 0.322 246 F C -0.778 175.145 175.800 0.205 0.000 1.103 246 F CA -0.888 57.205 58.000 0.155 0.000 0.926 246 F CB 1.351 40.432 39.000 0.135 0.000 1.154 246 F HN 0.402 nan 8.300 nan 0.000 0.453 247 Y N 1.894 122.325 120.300 0.219 0.000 2.338 247 Y HA 0.597 5.137 4.550 -0.016 0.000 0.333 247 Y C -0.861 175.128 175.900 0.149 0.000 0.968 247 Y CA -0.717 57.477 58.100 0.156 0.000 1.123 247 Y CB 1.762 40.270 38.460 0.080 0.000 1.165 247 Y HN 0.524 nan 8.280 nan 0.000 0.452 248 S N 7.202 122.584 115.700 -0.530 0.000 2.498 248 S HA 0.492 4.953 4.470 -0.015 0.000 0.317 248 S C -1.708 172.344 174.600 -0.913 0.000 1.090 248 S CA -0.479 57.430 58.200 -0.485 0.000 1.089 248 S CB 0.197 63.340 63.200 -0.096 0.000 0.997 248 S HN 0.557 nan 8.310 nan 0.000 0.470 249 F N 6.104 125.589 119.950 -0.775 0.000 2.332 249 F HA 0.529 5.046 4.527 -0.017 0.000 0.368 249 F C 0.914 176.450 175.800 -0.440 0.000 1.110 249 F CA -0.607 57.032 58.000 -0.601 0.000 1.087 249 F CB 0.144 39.013 39.000 -0.218 0.000 1.235 249 F HN 0.904 nan 8.300 nan 0.000 0.470 250 R N 2.273 122.167 120.500 -1.011 0.000 3.875 250 R HA -0.189 4.142 4.340 -0.015 0.000 0.321 250 R C 0.686 176.877 176.300 -0.181 0.000 1.196 250 R CA 0.546 56.267 56.100 -0.631 0.000 0.868 250 R CB -2.173 27.654 30.300 -0.789 0.000 1.333 250 R HN 0.819 nan 8.270 nan 0.000 0.522 251 G N -0.136 108.623 108.800 -0.069 0.000 2.667 251 G HA2 0.511 4.462 3.960 -0.015 0.000 0.250 251 G HA3 0.511 4.462 3.960 -0.015 0.000 0.250 251 G C 0.457 175.456 174.900 0.165 0.000 1.212 251 G CA 0.275 45.433 45.100 0.096 0.000 0.874 251 G HN 0.311 nan 8.290 nan 0.000 0.561 252 G N -2.204 106.616 108.800 0.034 0.000 2.788 252 G HA2 0.440 4.391 3.960 -0.015 0.000 0.293 252 G HA3 0.440 4.391 3.960 -0.015 0.000 0.293 252 G C 0.481 175.317 174.900 -0.107 0.000 1.392 252 G CA -0.386 44.660 45.100 -0.090 0.000 0.810 252 G HN 0.484 nan 8.290 nan 0.000 0.508 253 H N 0.102 119.168 119.070 -0.007 0.000 2.353 253 H HA -0.109 4.438 4.556 -0.015 0.000 0.298 253 H C 2.848 178.153 175.328 -0.038 0.000 1.103 253 H CA 1.985 58.017 56.048 -0.025 0.000 1.293 253 H CB -0.373 29.367 29.762 -0.036 0.000 1.372 253 H HN 0.319 nan 8.280 nan 0.000 0.501 254 S N 0.691 116.424 115.700 0.055 0.000 2.356 254 S HA -0.122 4.339 4.470 -0.015 0.000 0.223 254 S C 2.324 176.929 174.600 0.009 0.000 1.032 254 S CA 0.997 59.198 58.200 0.002 0.000 1.005 254 S CB -0.417 62.761 63.200 -0.037 0.000 0.867 254 S HN 0.138 nan 8.310 nan 0.000 0.449 255 L N 2.565 123.795 121.223 0.011 0.000 2.093 255 L HA -0.030 4.301 4.340 -0.015 0.000 0.208 255 L C 1.675 178.561 176.870 0.028 0.000 1.085 255 L CA 1.465 56.316 54.840 0.018 0.000 0.755 255 L CB -0.833 41.238 42.059 0.020 0.000 0.904 255 L HN 0.138 nan 8.230 nan 0.000 0.435 256 N N -0.642 118.076 118.700 0.030 0.000 2.069 256 N HA -0.174 4.557 4.740 -0.015 0.000 0.191 256 N C 1.882 177.402 175.510 0.016 0.000 1.031 256 N CA 1.765 54.831 53.050 0.027 0.000 0.852 256 N CB -0.703 37.801 38.487 0.029 0.000 1.018 256 N HN 0.245 nan 8.380 nan 0.000 0.423 257 V N 1.377 121.305 119.914 0.023 0.000 2.427 257 V HA -0.166 3.945 4.120 -0.015 0.000 0.248 257 V C 2.407 178.495 176.094 -0.010 0.000 1.051 257 V CA 1.306 63.612 62.300 0.010 0.000 1.048 257 V CB -0.419 31.417 31.823 0.021 0.000 0.666 257 V HN 0.352 nan 8.190 nan 0.000 0.456 258 K N -0.104 120.295 120.400 -0.001 0.000 2.057 258 K HA -0.207 4.104 4.320 -0.015 0.000 0.207 258 K C 2.174 178.771 176.600 -0.006 0.000 1.049 258 K CA 1.673 57.957 56.287 -0.005 0.000 0.931 258 K CB -0.194 32.309 32.500 0.006 0.000 0.714 258 K HN 0.363 nan 8.250 nan 0.000 0.440 259 L N 0.937 122.168 121.223 0.014 0.000 2.017 259 L HA -0.149 4.182 4.340 -0.015 0.000 0.208 259 L C 2.017 178.886 176.870 -0.003 0.000 1.073 259 L CA 1.402 56.264 54.840 0.037 0.000 0.745 259 L CB -0.456 41.656 42.059 0.089 0.000 0.894 259 L HN -0.026 nan 8.230 nan 0.000 0.432 260 V N -0.003 119.882 119.914 -0.049 0.000 2.282 260 V HA -0.377 3.734 4.120 -0.015 0.000 0.249 260 V C 2.655 178.584 176.094 -0.275 0.000 1.057 260 V CA 2.383 64.593 62.300 -0.149 0.000 1.032 260 V CB -0.712 31.032 31.823 -0.133 0.000 0.645 260 V HN 0.486 nan 8.190 nan 0.000 0.447 261 K N -0.490 119.759 120.400 -0.251 0.000 2.057 261 K HA -0.181 4.130 4.320 -0.015 0.000 0.207 261 K C 2.178 178.674 176.600 -0.174 0.000 1.049 261 K CA 1.638 57.736 56.287 -0.316 0.000 0.931 261 K CB -0.194 32.218 32.500 -0.147 0.000 0.714 261 K HN 0.565 nan 8.250 nan 0.000 0.440 262 E N 0.710 120.864 120.200 -0.077 0.000 2.106 262 E HA -0.159 4.182 4.350 -0.015 0.000 0.192 262 E C 2.068 178.679 176.600 0.018 0.000 0.984 262 E CA 0.828 57.219 56.400 -0.016 0.000 0.806 262 E CB -0.038 29.670 29.700 0.013 0.000 0.750 262 E HN 0.242 nan 8.360 nan 0.000 0.458 263 L N 0.559 121.798 121.223 0.026 0.000 2.093 263 L HA -0.168 4.163 4.340 -0.015 0.000 0.208 263 L C 2.572 179.559 176.870 0.196 0.000 1.085 263 L CA 0.948 55.871 54.840 0.139 0.000 0.755 263 L CB -0.390 41.760 42.059 0.152 0.000 0.904 263 L HN 0.129 nan 8.230 nan 0.000 0.435 264 A N 1.109 123.924 122.820 -0.007 0.000 1.877 264 A HA -0.242 4.069 4.320 -0.015 0.000 0.216 264 A C 2.315 179.960 177.584 0.102 0.000 1.186 264 A CA 2.079 54.138 52.037 0.036 0.000 0.620 264 A CB -0.427 18.421 19.000 -0.253 0.000 0.822 264 A HN 0.526 nan 8.150 nan 0.000 0.443 265 K N -0.436 119.986 120.400 0.038 0.000 2.155 265 K HA -0.011 4.300 4.320 -0.015 0.000 0.203 265 K C 1.821 178.460 176.600 0.065 0.000 1.052 265 K CA 1.351 57.670 56.287 0.055 0.000 0.948 265 K CB -0.222 32.297 32.500 0.031 0.000 0.728 265 K HN 0.292 nan 8.250 nan 0.000 0.448 266 K N 0.654 121.098 120.400 0.072 0.000 2.160 266 K HA -0.125 4.186 4.320 -0.015 0.000 0.206 266 K C -0.279 176.367 176.600 0.075 0.000 1.047 266 K CA 1.227 57.556 56.287 0.070 0.000 0.930 266 K CB -0.117 32.431 32.500 0.081 0.000 0.720 266 K HN 0.301 nan 8.250 nan 0.000 0.450 267 Q N 0.273 120.144 119.800 0.120 0.000 2.382 267 Q HA -0.150 4.181 4.340 -0.015 0.000 0.345 267 Q C -0.964 175.047 176.000 0.020 0.000 1.350 267 Q CA 0.276 56.144 55.803 0.109 0.000 0.892 267 Q CB -0.523 28.257 28.738 0.070 0.000 1.058 267 Q HN 0.059 nan 8.270 nan 0.000 0.318 268 K N 0.000 120.360 120.400 -0.066 0.000 2.780 268 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 268 K CA 0.000 56.041 56.287 -0.410 0.000 0.838 268 K CB 0.000 32.022 32.500 -0.796 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543