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 1gik_1_A DATA FIRST_RESID 1 DATA SEQUENCE INTITFDAGN ATINKYATFM ESLRNEAKDP SLKcYGIPML PNTNSTIKYL DATA SEQUENCE LVKLQGASLK TITLMLRRNN LYVMGYSDPY DNKcRYHIFN DIKGTEYSDV DATA SEQUENCE ENTLcPSSNP RVAKPINYNG LYPTLEKKAG VTSRNEVQLG IQILSSDIGK DATA SEQUENCE ISGQGSFTEK IEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKV DATA SEQUENCE LDLEENWGKI STAIHNSKNG ALPKPLELKN ADGTKWIVLR VDEIKPDVGL DATA SEQUENCE LNYVNGTcQA T 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.151 176.117 0.056 0.000 1.063 1 I CA 0.000 61.334 61.300 0.056 0.000 1.566 1 I CB 0.000 38.023 38.000 0.038 0.000 1.214 2 N N 1.326 120.061 118.700 0.057 0.000 2.319 2 N HA 0.456 5.199 4.740 0.004 0.000 0.305 2 N C -1.348 174.204 175.510 0.070 0.000 1.103 2 N CA -0.186 52.898 53.050 0.057 0.000 0.815 2 N CB 2.287 40.803 38.487 0.050 0.000 1.288 2 N HN 0.209 nan 8.380 nan 0.000 0.493 3 T N 2.820 117.414 114.554 0.066 0.000 2.752 3 T HA 0.311 4.663 4.350 0.004 0.000 0.295 3 T C 0.524 175.276 174.700 0.087 0.000 0.923 3 T CA -0.122 62.023 62.100 0.075 0.000 1.112 3 T CB -0.342 68.562 68.868 0.060 0.000 0.884 3 T HN 0.250 nan 8.240 nan 0.000 0.525 4 I N 3.534 124.174 120.570 0.117 0.000 2.365 4 I HA 0.368 4.541 4.170 0.004 0.000 0.291 4 I C 0.905 177.097 176.117 0.125 0.000 1.004 4 I CA -0.218 61.174 61.300 0.154 0.000 1.311 4 I CB 1.317 39.464 38.000 0.246 0.000 1.401 4 I HN 0.574 nan 8.210 nan 0.000 0.491 5 T N 5.355 119.964 114.554 0.091 0.000 2.824 5 T HA 0.613 4.965 4.350 0.004 0.000 0.282 5 T C -1.030 173.660 174.700 -0.016 0.000 0.993 5 T CA -0.556 61.560 62.100 0.026 0.000 0.967 5 T CB 0.615 69.493 68.868 0.018 0.000 0.960 5 T HN 0.280 nan 8.240 nan 0.000 0.441 6 F N 3.729 123.473 119.950 -0.344 0.000 2.443 6 F HA 0.598 5.128 4.527 0.005 0.000 0.335 6 F C -0.509 175.170 175.800 -0.202 0.000 1.104 6 F CA -1.171 56.570 58.000 -0.432 0.000 1.013 6 F CB 1.681 40.072 39.000 -1.015 0.000 1.136 6 F HN 0.617 nan 8.300 nan 0.000 0.470 7 D N 4.619 124.555 120.400 -0.772 0.000 2.454 7 D HA 0.388 5.031 4.640 0.004 0.000 0.225 7 D C 0.351 176.128 176.300 -0.871 0.000 1.081 7 D CA -0.094 53.554 54.000 -0.586 0.000 0.864 7 D CB 1.441 42.045 40.800 -0.326 0.000 1.040 7 D HN 0.657 nan 8.370 nan 0.000 0.517 8 A N 2.730 125.210 122.820 -0.566 0.000 2.238 8 A HA 0.243 4.566 4.320 0.004 0.000 0.208 8 A C 1.847 179.338 177.584 -0.156 0.000 1.177 8 A CA 0.800 52.665 52.037 -0.287 0.000 0.804 8 A CB -0.012 19.037 19.000 0.081 0.000 0.823 8 A HN 0.576 nan 8.150 nan 0.000 0.482 9 G N -0.131 108.572 108.800 -0.161 0.000 2.426 9 G HA2 -0.062 3.900 3.960 0.004 0.000 0.214 9 G HA3 -0.062 3.900 3.960 0.004 0.000 0.214 9 G C 0.748 175.597 174.900 -0.085 0.000 1.156 9 G CA 0.739 45.780 45.100 -0.098 0.000 0.802 9 G HN 0.523 nan 8.290 nan 0.000 0.534 10 N N 0.274 118.907 118.700 -0.110 0.000 2.757 10 N HA 0.531 5.274 4.740 0.004 0.000 0.296 10 N C -0.420 175.049 175.510 -0.069 0.000 1.874 10 N CA -0.230 52.779 53.050 -0.068 0.000 0.885 10 N CB 0.566 39.018 38.487 -0.058 0.000 1.242 10 N HN 0.263 nan 8.380 nan 0.000 0.488 11 A N 0.019 122.820 122.820 -0.032 0.000 2.322 11 A HA 0.856 5.178 4.320 0.004 0.000 0.327 11 A C 0.174 177.985 177.584 0.377 0.000 1.134 11 A CA -0.370 51.720 52.037 0.088 0.000 0.831 11 A CB 0.925 19.915 19.000 -0.017 0.000 1.288 11 A HN 0.421 nan 8.150 nan 0.000 0.472 12 T N -2.174 112.607 114.554 0.378 0.000 2.716 12 T HA 0.524 4.877 4.350 0.004 0.000 0.286 12 T C 0.861 175.300 174.700 -0.436 0.000 1.052 12 T CA -0.496 61.711 62.100 0.178 0.000 1.024 12 T CB 0.435 69.331 68.868 0.046 0.000 1.349 12 T HN 0.340 nan 8.240 nan 0.000 0.525 13 I N 0.986 121.048 120.570 -0.847 0.000 2.493 13 I HA -0.083 4.089 4.170 0.004 0.000 0.254 13 I C 1.339 177.322 176.117 -0.223 0.000 1.160 13 I CA 0.828 61.643 61.300 -0.808 0.000 1.445 13 I CB -0.465 37.176 38.000 -0.599 0.000 1.086 13 I HN 0.592 nan 8.210 nan 0.000 0.433 14 N N 1.021 119.661 118.700 -0.099 0.000 2.268 14 N HA 0.035 4.778 4.740 0.004 0.000 0.204 14 N C 1.167 176.733 175.510 0.094 0.000 1.124 14 N CA 0.226 53.281 53.050 0.009 0.000 0.838 14 N CB 0.421 38.908 38.487 -0.001 0.000 0.994 14 N HN 0.444 nan 8.380 nan 0.000 0.489 15 K N -0.434 120.072 120.400 0.178 0.000 2.387 15 K HA 0.068 4.391 4.320 0.004 0.000 0.197 15 K C 1.130 178.034 176.600 0.507 0.000 1.127 15 K CA -0.046 56.414 56.287 0.289 0.000 0.950 15 K CB 0.247 32.909 32.500 0.270 0.000 1.017 15 K HN 0.067 nan 8.250 nan 0.000 0.519 16 Y N 1.783 122.320 120.300 0.395 0.000 2.286 16 Y HA -0.040 4.513 4.550 0.004 0.000 0.293 16 Y C 2.115 178.123 175.900 0.180 0.000 1.124 16 Y CA 1.281 59.611 58.100 0.383 0.000 1.178 16 Y CB 0.030 38.665 38.460 0.291 0.000 1.010 16 Y HN 0.008 nan 8.280 nan 0.000 0.536 17 A N -0.987 121.971 122.820 0.230 0.000 2.067 17 A HA -0.104 4.218 4.320 0.004 0.000 0.219 17 A C 2.055 179.651 177.584 0.020 0.000 1.158 17 A CA 1.976 54.061 52.037 0.080 0.000 0.661 17 A CB -0.973 18.070 19.000 0.071 0.000 0.801 17 A HN 0.498 nan 8.150 nan 0.000 0.452 18 T N -0.779 113.826 114.554 0.085 0.000 2.852 18 T HA -0.030 4.323 4.350 0.004 0.000 0.256 18 T C 1.628 176.372 174.700 0.075 0.000 1.038 18 T CA 1.135 63.282 62.100 0.078 0.000 1.141 18 T CB -0.455 68.484 68.868 0.119 0.000 0.869 18 T HN 0.539 nan 8.240 nan 0.000 0.439 19 F N 1.989 121.936 119.950 -0.005 0.000 2.202 19 F HA -0.067 4.462 4.527 0.004 0.000 0.301 19 F C 1.942 177.653 175.800 -0.148 0.000 1.082 19 F CA 0.985 58.958 58.000 -0.046 0.000 1.313 19 F CB -0.529 38.462 39.000 -0.016 0.000 1.024 19 F HN -0.041 nan 8.300 nan 0.000 0.495 20 M N 0.610 119.784 119.600 -0.710 0.000 2.123 20 M HA -0.122 4.360 4.480 0.004 0.000 0.263 20 M C 2.352 178.429 176.300 -0.371 0.000 1.069 20 M CA 1.727 56.580 55.300 -0.744 0.000 1.133 20 M CB -1.289 30.988 32.600 -0.538 0.000 1.356 20 M HN 0.444 nan 8.290 nan 0.000 0.415 21 E N -0.572 119.506 120.200 -0.204 0.000 2.106 21 E HA -0.135 4.218 4.350 0.004 0.000 0.192 21 E C 1.865 178.413 176.600 -0.088 0.000 0.984 21 E CA 1.427 57.763 56.400 -0.106 0.000 0.806 21 E CB 0.238 29.910 29.700 -0.047 0.000 0.750 21 E HN 0.331 nan 8.360 nan 0.000 0.458 22 S N 0.910 116.564 115.700 -0.076 0.000 2.356 22 S HA -0.124 4.349 4.470 0.004 0.000 0.223 22 S C 1.923 176.491 174.600 -0.054 0.000 1.032 22 S CA 0.832 59.022 58.200 -0.018 0.000 1.005 22 S CB -0.283 62.958 63.200 0.067 0.000 0.867 22 S HN 0.294 nan 8.310 nan 0.000 0.449 23 L N 1.170 122.293 121.223 -0.168 0.000 1.970 23 L HA -0.190 4.153 4.340 0.004 0.000 0.212 23 L C 2.776 179.575 176.870 -0.118 0.000 1.071 23 L CA 1.548 56.280 54.840 -0.179 0.000 0.751 23 L CB -0.311 41.496 42.059 -0.420 0.000 0.889 23 L HN 0.263 nan 8.230 nan 0.000 0.432 24 R N -0.448 119.965 120.500 -0.145 0.000 2.096 24 R HA -0.199 4.143 4.340 0.004 0.000 0.240 24 R C 1.996 178.273 176.300 -0.039 0.000 1.139 24 R CA 1.812 57.862 56.100 -0.082 0.000 0.952 24 R CB -0.511 29.738 30.300 -0.085 0.000 0.854 24 R HN 0.472 nan 8.270 nan 0.000 0.436 25 N N 0.530 119.209 118.700 -0.036 0.000 2.120 25 N HA -0.178 4.565 4.740 0.004 0.000 0.188 25 N C 1.632 177.141 175.510 -0.001 0.000 1.024 25 N CA 1.249 54.292 53.050 -0.012 0.000 0.852 25 N CB -0.146 38.337 38.487 -0.006 0.000 1.003 25 N HN 0.282 nan 8.380 nan 0.000 0.424 26 E N 0.067 120.267 120.200 -0.001 0.000 2.158 26 E HA 0.146 4.499 4.350 0.004 0.000 0.191 26 E C 1.677 178.285 176.600 0.013 0.000 0.982 26 E CA 0.731 57.139 56.400 0.013 0.000 0.823 26 E CB -0.008 29.708 29.700 0.028 0.000 0.766 26 E HN 0.332 nan 8.360 nan 0.000 0.468 27 A N 1.215 124.039 122.820 0.007 0.000 1.935 27 A HA -0.031 4.292 4.320 0.004 0.000 0.214 27 A C 0.964 178.563 177.584 0.024 0.000 1.178 27 A CA 0.646 52.693 52.037 0.016 0.000 0.640 27 A CB -0.459 18.549 19.000 0.013 0.000 0.825 27 A HN 0.248 nan 8.150 nan 0.000 0.447 28 K N 0.993 121.407 120.400 0.023 0.000 2.355 28 K HA 0.097 4.420 4.320 0.004 0.000 0.270 28 K C -0.856 175.759 176.600 0.026 0.000 1.003 28 K CA -0.265 56.042 56.287 0.034 0.000 0.957 28 K CB 0.530 33.047 32.500 0.029 0.000 0.939 28 K HN 0.138 nan 8.250 nan 0.000 0.482 29 D N 3.718 124.140 120.400 0.036 0.000 2.338 29 D HA 0.060 4.702 4.640 0.004 0.000 0.255 29 D C -1.353 174.962 176.300 0.025 0.000 1.237 29 D CA -2.140 51.877 54.000 0.027 0.000 0.883 29 D CB 1.154 41.983 40.800 0.048 0.000 1.087 29 D HN 0.386 nan 8.370 nan 0.000 0.485 30 P HA -0.131 nan 4.420 nan 0.000 0.219 30 P C 0.196 177.503 177.300 0.013 0.000 1.144 30 P CA 0.881 63.987 63.100 0.011 0.000 0.806 30 P CB 0.072 31.776 31.700 0.006 0.000 0.771 31 S N -0.760 114.952 115.700 0.019 0.000 2.130 31 S HA 0.566 5.038 4.470 0.004 0.000 0.165 31 S C -0.599 174.024 174.600 0.039 0.000 1.677 31 S CA -0.691 57.521 58.200 0.020 0.000 1.227 31 S CB 0.045 63.254 63.200 0.015 0.000 1.115 31 S HN -0.116 nan 8.310 nan 0.000 0.452 32 L N 1.638 122.884 121.223 0.037 0.000 3.138 32 L HA 0.490 4.833 4.340 0.004 0.000 0.248 32 L C -0.702 176.185 176.870 0.029 0.000 0.954 32 L CA 0.029 54.900 54.840 0.051 0.000 1.147 32 L CB 1.519 43.645 42.059 0.111 0.000 1.648 32 L HN 0.694 nan 8.230 nan 0.000 0.567 33 K N 1.407 121.807 120.400 -0.000 0.000 2.349 33 K HA 0.961 5.284 4.320 0.004 0.000 0.243 33 K C -1.400 175.185 176.600 -0.024 0.000 1.058 33 K CA -0.420 55.861 56.287 -0.010 0.000 0.871 33 K CB 2.150 34.632 32.500 -0.031 0.000 1.337 33 K HN 0.511 nan 8.250 nan 0.000 0.469 34 c N 2.032 120.624 118.600 -0.013 0.000 3.130 34 c HA 0.246 4.819 4.570 0.004 0.000 0.386 34 c C -1.616 172.559 174.090 0.142 0.000 1.064 34 c CA -0.804 55.544 56.329 0.032 0.000 1.298 34 c CB -0.964 41.615 42.510 0.115 0.000 1.675 34 c HN 0.962 nan 8.230 nan 0.000 0.527 35 Y N 0.959 121.246 120.300 -0.022 0.000 3.168 35 Y HA -0.231 4.322 4.550 0.004 0.000 0.207 35 Y C 1.437 177.340 175.900 0.004 0.000 1.280 35 Y CA 2.032 60.127 58.100 -0.009 0.000 1.235 35 Y CB -1.340 37.117 38.460 -0.005 0.000 1.370 35 Y HN 1.536 nan 8.280 nan 0.000 0.537 36 G N -0.266 108.554 108.800 0.033 0.000 2.147 36 G HA2 -0.303 3.659 3.960 0.004 0.000 0.244 36 G HA3 -0.303 3.659 3.960 0.004 0.000 0.244 36 G C -0.094 174.838 174.900 0.053 0.000 1.005 36 G CA 0.091 45.213 45.100 0.037 0.000 0.713 36 G HN 0.565 nan 8.290 nan 0.000 0.515 37 I N 1.220 121.828 120.570 0.063 0.000 2.382 37 I HA 0.299 4.471 4.170 0.004 0.000 0.285 37 I C -2.209 173.935 176.117 0.045 0.000 1.007 37 I CA -2.563 58.775 61.300 0.063 0.000 1.142 37 I CB 2.105 40.158 38.000 0.088 0.000 1.289 37 I HN -0.176 nan 8.210 nan 0.000 0.453 38 P HA 0.103 nan 4.420 nan 0.000 0.266 38 P C -0.762 176.567 177.300 0.048 0.000 1.195 38 P CA -0.077 63.045 63.100 0.036 0.000 0.768 38 P CB 0.595 32.313 31.700 0.030 0.000 0.838 39 M N 3.448 123.080 119.600 0.052 0.000 2.465 39 M HA 0.354 4.837 4.480 0.004 0.000 0.316 39 M C -1.066 175.292 176.300 0.096 0.000 1.121 39 M CA -0.955 54.378 55.300 0.056 0.000 0.934 39 M CB 1.143 33.763 32.600 0.033 0.000 1.692 39 M HN 0.090 nan 8.290 nan 0.000 0.444 40 L N 4.612 125.907 121.223 0.121 0.000 2.473 40 L HA 0.405 4.747 4.340 0.004 0.000 0.268 40 L C -2.070 174.900 176.870 0.167 0.000 1.215 40 L CA -1.616 53.310 54.840 0.143 0.000 0.823 40 L CB 0.192 42.374 42.059 0.204 0.000 1.099 40 L HN 0.555 nan 8.230 nan 0.000 0.483 41 P HA 0.148 nan 4.420 nan 0.000 0.283 41 P C -1.507 175.627 177.300 -0.278 0.000 1.271 41 P CA -0.778 62.291 63.100 -0.050 0.000 0.841 41 P CB 0.670 32.324 31.700 -0.077 0.000 1.122 42 N N -0.336 117.901 118.700 -0.772 0.000 2.503 42 N HA -0.019 4.723 4.740 0.004 0.000 0.267 42 N C 1.274 176.541 175.510 -0.405 0.000 1.214 42 N CA 0.143 52.665 53.050 -0.880 0.000 0.959 42 N CB -0.411 37.245 38.487 -1.384 0.000 1.142 42 N HN 0.536 nan 8.380 nan 0.000 0.455 43 T N -0.321 114.066 114.554 -0.279 0.000 2.502 43 T HA -0.356 3.997 4.350 0.004 0.000 0.238 43 T C 0.731 175.323 174.700 -0.180 0.000 1.324 43 T CA 1.389 63.377 62.100 -0.187 0.000 1.111 43 T CB -0.900 67.888 68.868 -0.133 0.000 0.835 43 T HN 0.683 nan 8.240 nan 0.000 0.449 44 N N 2.468 121.066 118.700 -0.170 0.000 2.448 44 N HA 0.358 5.101 4.740 0.004 0.000 0.250 44 N C -1.080 174.344 175.510 -0.143 0.000 1.136 44 N CA 0.083 53.052 53.050 -0.134 0.000 0.953 44 N CB 0.597 39.023 38.487 -0.102 0.000 1.251 44 N HN 0.486 nan 8.380 nan 0.000 0.502 45 S N 0.366 115.985 115.700 -0.134 0.000 2.704 45 S HA 0.344 4.817 4.470 0.004 0.000 0.296 45 S C 1.276 175.825 174.600 -0.084 0.000 1.138 45 S CA -0.551 57.580 58.200 -0.114 0.000 0.875 45 S CB 1.479 64.603 63.200 -0.126 0.000 1.151 45 S HN 0.453 nan 8.310 nan 0.000 0.500 46 T N 1.627 116.144 114.554 -0.062 0.000 2.643 46 T HA 0.058 4.410 4.350 0.004 0.000 0.264 46 T C 0.804 175.479 174.700 -0.042 0.000 1.045 46 T CA 1.176 63.251 62.100 -0.041 0.000 1.155 46 T CB -0.164 68.688 68.868 -0.027 0.000 0.863 46 T HN 0.377 nan 8.240 nan 0.000 0.420 47 I N 1.045 121.586 120.570 -0.049 0.000 2.577 47 I HA 0.340 4.512 4.170 0.004 0.000 0.305 47 I C 0.418 176.460 176.117 -0.125 0.000 0.986 47 I CA -0.363 60.909 61.300 -0.048 0.000 1.189 47 I CB 1.864 39.853 38.000 -0.017 0.000 1.355 47 I HN 0.174 nan 8.210 nan 0.000 0.476 48 K N 3.206 123.480 120.400 -0.210 0.000 2.517 48 K HA 0.258 4.581 4.320 0.004 0.000 0.210 48 K C -1.216 174.880 176.600 -0.840 0.000 1.166 48 K CA -0.001 55.980 56.287 -0.509 0.000 1.030 48 K CB 0.735 32.855 32.500 -0.633 0.000 0.974 48 K HN 0.359 nan 8.250 nan 0.000 0.585 49 Y N -0.071 120.235 120.300 0.010 0.000 2.534 49 Y HA 0.511 5.063 4.550 0.004 0.000 0.345 49 Y C -0.853 175.064 175.900 0.029 0.000 1.031 49 Y CA -1.370 56.743 58.100 0.021 0.000 1.022 49 Y CB 1.420 39.890 38.460 0.017 0.000 1.292 49 Y HN -0.251 nan 8.280 nan 0.000 0.459 50 L N 2.807 124.165 121.223 0.225 0.000 2.342 50 L HA 0.629 4.972 4.340 0.004 0.000 0.271 50 L C -1.423 175.535 176.870 0.147 0.000 1.008 50 L CA -0.749 54.180 54.840 0.148 0.000 0.818 50 L CB 1.674 43.803 42.059 0.115 0.000 1.296 50 L HN 0.440 nan 8.230 nan 0.000 0.427 51 L N 3.527 124.822 121.223 0.120 0.000 2.349 51 L HA 0.623 4.965 4.340 0.004 0.000 0.278 51 L C -0.910 176.030 176.870 0.116 0.000 0.996 51 L CA -0.426 54.478 54.840 0.106 0.000 0.825 51 L CB 1.949 44.056 42.059 0.080 0.000 1.243 51 L HN 0.201 nan 8.230 nan 0.000 0.412 52 V N 4.035 124.024 119.914 0.124 0.000 2.407 52 V HA 0.460 4.582 4.120 0.004 0.000 0.291 52 V C 0.065 176.220 176.094 0.101 0.000 1.018 52 V CA -0.976 61.405 62.300 0.136 0.000 0.842 52 V CB 1.737 33.675 31.823 0.191 0.000 0.996 52 V HN 0.571 nan 8.190 nan 0.000 0.426 53 K N 5.529 125.974 120.400 0.075 0.000 2.234 53 K HA 0.619 4.941 4.320 0.004 0.000 0.277 53 K C -1.175 175.443 176.600 0.031 0.000 1.038 53 K CA -0.521 55.800 56.287 0.056 0.000 0.888 53 K CB 1.072 33.599 32.500 0.045 0.000 1.091 53 K HN 0.634 nan 8.250 nan 0.000 0.467 54 L N 3.914 125.164 121.223 0.046 0.000 2.296 54 L HA 0.379 4.721 4.340 0.004 0.000 0.286 54 L C -0.110 176.767 176.870 0.011 0.000 1.023 54 L CA -0.885 53.983 54.840 0.046 0.000 0.812 54 L CB 1.513 43.635 42.059 0.105 0.000 1.223 54 L HN 0.567 nan 8.230 nan 0.000 0.421 55 Q N 1.750 121.530 119.800 -0.034 0.000 2.290 55 Q HA 0.566 4.908 4.340 0.004 0.000 0.259 55 Q C -0.059 175.903 176.000 -0.062 0.000 0.941 55 Q CA -0.416 55.354 55.803 -0.055 0.000 0.912 55 Q CB 1.926 30.615 28.738 -0.083 0.000 1.244 55 Q HN 0.787 nan 8.270 nan 0.000 0.441 56 G N 1.517 110.287 108.800 -0.051 0.000 2.504 56 G HA2 0.431 4.394 3.960 0.004 0.000 0.288 56 G HA3 0.431 4.394 3.960 0.004 0.000 0.288 56 G C 0.503 175.369 174.900 -0.056 0.000 1.182 56 G CA -0.113 44.956 45.100 -0.051 0.000 0.894 56 G HN 0.869 nan 8.290 nan 0.000 0.521 57 A N 0.362 123.151 122.820 -0.052 0.000 1.933 57 A HA -0.062 4.261 4.320 0.004 0.000 0.218 57 A C 2.553 180.113 177.584 -0.040 0.000 1.175 57 A CA 2.388 54.396 52.037 -0.048 0.000 0.628 57 A CB -0.677 18.299 19.000 -0.041 0.000 0.814 57 A HN 1.325 nan 8.150 nan 0.000 0.444 58 S N -1.144 114.533 115.700 -0.038 0.000 2.595 58 S HA 0.116 4.588 4.470 0.004 0.000 0.235 58 S C 0.985 175.566 174.600 -0.031 0.000 0.974 58 S CA 0.890 59.071 58.200 -0.033 0.000 0.942 58 S CB -0.523 62.657 63.200 -0.034 0.000 0.766 58 S HN 0.802 nan 8.310 nan 0.000 0.536 59 L N -2.162 119.039 121.223 -0.036 0.000 5.060 59 L HA -0.221 4.121 4.340 0.004 0.000 0.408 59 L C 0.400 177.252 176.870 -0.029 0.000 0.917 59 L CA 1.014 55.834 54.840 -0.033 0.000 1.627 59 L CB -1.452 40.591 42.059 -0.027 0.000 1.732 59 L HN 0.387 nan 8.230 nan 0.000 0.611 60 K N 1.052 121.433 120.400 -0.032 0.000 2.180 60 K HA 0.424 4.747 4.320 0.004 0.000 0.251 60 K C 0.618 177.200 176.600 -0.031 0.000 1.014 60 K CA 0.733 57.003 56.287 -0.028 0.000 0.913 60 K CB 1.070 33.549 32.500 -0.034 0.000 1.008 60 K HN 0.237 nan 8.250 nan 0.000 0.490 61 T N -2.122 112.421 114.554 -0.018 0.000 2.907 61 T HA 0.730 5.082 4.350 0.004 0.000 0.290 61 T C -0.187 174.509 174.700 -0.005 0.000 1.066 61 T CA -0.899 61.195 62.100 -0.010 0.000 1.012 61 T CB 1.193 70.065 68.868 0.007 0.000 1.184 61 T HN 0.449 nan 8.240 nan 0.000 0.522 62 I N 0.984 121.563 120.570 0.015 0.000 2.649 62 I HA 0.337 4.510 4.170 0.004 0.000 0.289 62 I C -0.505 175.675 176.117 0.104 0.000 1.222 62 I CA -0.630 60.696 61.300 0.044 0.000 1.046 62 I CB 2.699 40.658 38.000 -0.069 0.000 1.272 62 I HN 0.782 nan 8.210 nan 0.000 0.425 63 T N 6.310 120.954 114.554 0.149 0.000 2.936 63 T HA 0.761 5.114 4.350 0.004 0.000 0.282 63 T C -0.493 174.322 174.700 0.192 0.000 1.003 63 T CA -0.552 61.632 62.100 0.139 0.000 1.005 63 T CB 1.675 70.608 68.868 0.108 0.000 1.097 63 T HN 0.285 nan 8.240 nan 0.000 0.532 64 L N 1.411 122.728 121.223 0.157 0.000 2.445 64 L HA 0.599 4.941 4.340 0.004 0.000 0.262 64 L C -0.899 176.052 176.870 0.136 0.000 0.974 64 L CA -0.826 54.116 54.840 0.169 0.000 0.822 64 L CB 2.273 44.419 42.059 0.144 0.000 1.339 64 L HN 0.551 nan 8.230 nan 0.000 0.409 65 M N 4.302 123.982 119.600 0.134 0.000 2.114 65 M HA 0.568 5.050 4.480 0.004 0.000 0.332 65 M C -1.750 174.653 176.300 0.172 0.000 1.014 65 M CA -0.120 55.250 55.300 0.116 0.000 0.956 65 M CB 0.813 33.435 32.600 0.036 0.000 1.551 65 M HN 0.399 nan 8.290 nan 0.000 0.427 66 L N 4.361 125.701 121.223 0.194 0.000 2.322 66 L HA 0.599 4.941 4.340 0.004 0.000 0.281 66 L C -0.088 176.932 176.870 0.250 0.000 1.014 66 L CA -0.963 54.000 54.840 0.204 0.000 0.815 66 L CB 1.748 43.898 42.059 0.150 0.000 1.247 66 L HN 0.713 nan 8.230 nan 0.000 0.421 67 R N 2.164 122.798 120.500 0.224 0.000 2.442 67 R HA 0.086 4.428 4.340 0.004 0.000 0.291 67 R C 1.244 177.570 176.300 0.043 0.000 1.069 67 R CA -0.067 56.101 56.100 0.113 0.000 1.022 67 R CB 0.664 30.997 30.300 0.056 0.000 0.976 67 R HN 0.638 nan 8.270 nan 0.000 0.443 68 R N 3.950 124.428 120.500 -0.035 0.000 2.297 68 R HA -0.073 4.269 4.340 0.004 0.000 0.197 68 R C 0.971 177.264 176.300 -0.012 0.000 0.943 68 R CA 1.008 57.104 56.100 -0.006 0.000 1.038 68 R CB -0.202 30.089 30.300 -0.015 0.000 0.957 68 R HN 0.746 nan 8.270 nan 0.000 0.484 69 N N 1.424 120.089 118.700 -0.059 0.000 2.171 69 N HA -0.174 4.569 4.740 0.004 0.000 0.184 69 N C 0.537 176.075 175.510 0.047 0.000 1.021 69 N CA 1.755 54.775 53.050 -0.049 0.000 0.854 69 N CB 0.018 38.435 38.487 -0.117 0.000 0.994 69 N HN 0.469 nan 8.380 nan 0.000 0.426 70 N N -0.808 117.916 118.700 0.040 0.000 2.297 70 N HA 0.088 4.830 4.740 0.004 0.000 0.208 70 N C 0.175 175.784 175.510 0.165 0.000 1.176 70 N CA -0.113 53.021 53.050 0.140 0.000 0.882 70 N CB 0.403 38.790 38.487 -0.165 0.000 1.134 70 N HN 0.067 nan 8.380 nan 0.000 0.489 71 L N -0.236 121.054 121.223 0.111 0.000 4.236 71 L HA -0.171 4.172 4.340 0.004 0.000 0.399 71 L C -1.247 175.764 176.870 0.235 0.000 1.146 71 L CA 0.351 55.259 54.840 0.114 0.000 0.947 71 L CB -2.187 39.871 42.059 -0.003 0.000 2.149 71 L HN 0.220 nan 8.230 nan 0.000 0.705 72 Y N -0.928 119.383 120.300 0.019 0.000 2.301 72 Y HA 0.497 5.049 4.550 0.004 0.000 0.325 72 Y C 0.919 176.866 175.900 0.078 0.000 1.203 72 Y CA -1.156 56.951 58.100 0.012 0.000 1.255 72 Y CB 0.933 39.401 38.460 0.015 0.000 1.232 72 Y HN -0.215 nan 8.280 nan 0.000 0.501 73 V N 5.763 125.819 119.914 0.236 0.000 2.415 73 V HA -0.032 4.091 4.120 0.004 0.000 0.267 73 V C 0.950 177.298 176.094 0.423 0.000 1.042 73 V CA 0.373 62.844 62.300 0.284 0.000 1.000 73 V CB 0.115 32.103 31.823 0.274 0.000 1.015 73 V HN 0.850 nan 8.190 nan 0.000 0.478 74 M N 3.632 123.429 119.600 0.329 0.000 2.388 74 M HA 0.301 4.784 4.480 0.004 0.000 0.265 74 M C 0.948 177.401 176.300 0.254 0.000 1.088 74 M CA 0.933 56.431 55.300 0.331 0.000 1.134 74 M CB 0.188 32.929 32.600 0.235 0.000 1.384 74 M HN 0.710 nan 8.290 nan 0.000 0.447 75 G N 0.065 108.954 108.800 0.147 0.000 2.404 75 G HA2 0.412 4.375 3.960 0.004 0.000 0.298 75 G HA3 0.412 4.375 3.960 0.004 0.000 0.298 75 G C -2.157 172.802 174.900 0.098 0.000 1.577 75 G CA -0.932 44.182 45.100 0.022 0.000 0.847 75 G HN 0.274 nan 8.290 nan 0.000 0.598 76 Y N 0.057 120.341 120.300 -0.027 0.000 2.524 76 Y HA 0.871 5.423 4.550 0.003 0.000 0.344 76 Y C 0.133 176.082 175.900 0.083 0.000 1.012 76 Y CA -0.805 57.297 58.100 0.004 0.000 1.068 76 Y CB 2.182 40.624 38.460 -0.030 0.000 1.249 76 Y HN 0.974 nan 8.280 nan 0.000 0.468 77 S N 1.467 117.284 115.700 0.196 0.000 2.677 77 S HA 0.810 5.283 4.470 0.004 0.000 0.304 77 S C -1.551 173.178 174.600 0.215 0.000 1.108 77 S CA -0.454 57.856 58.200 0.182 0.000 0.944 77 S CB 2.181 65.458 63.200 0.129 0.000 1.127 77 S HN 1.082 nan 8.310 nan 0.000 0.511 78 D N -0.581 119.940 120.400 0.202 0.000 2.812 78 D HA 0.280 4.923 4.640 0.004 0.000 0.210 78 D C -3.499 172.903 176.300 0.168 0.000 1.260 78 D CA -1.041 53.060 54.000 0.168 0.000 0.817 78 D CB 1.342 42.245 40.800 0.172 0.000 1.694 78 D HN 0.359 nan 8.370 nan 0.000 0.530 79 P HA 0.194 nan 4.420 nan 0.000 0.276 79 P C -1.167 176.226 177.300 0.156 0.000 1.253 79 P CA -0.088 63.078 63.100 0.110 0.000 0.766 79 P CB -0.013 31.724 31.700 0.061 0.000 0.845 80 Y N 2.194 122.511 120.300 0.029 0.000 2.386 80 Y HA 0.306 4.858 4.550 0.004 0.000 0.334 80 Y C -0.170 175.737 175.900 0.012 0.000 1.002 80 Y CA -0.688 57.429 58.100 0.028 0.000 1.068 80 Y CB 1.217 39.705 38.460 0.046 0.000 1.203 80 Y HN 0.336 nan 8.280 nan 0.000 0.443 81 D N 5.091 125.037 120.400 -0.758 0.000 2.802 81 D HA -0.274 4.369 4.640 0.004 0.000 0.229 81 D C -0.089 176.037 176.300 -0.289 0.000 1.203 81 D CA 1.843 55.453 54.000 -0.651 0.000 0.712 81 D CB -0.738 39.407 40.800 -1.092 0.000 0.973 81 D HN 0.767 nan 8.370 nan 0.000 0.407 82 N N -0.849 117.753 118.700 -0.162 0.000 2.741 82 N HA -0.247 4.496 4.740 0.004 0.000 0.251 82 N C -0.643 174.847 175.510 -0.034 0.000 1.112 82 N CA 1.834 54.838 53.050 -0.078 0.000 0.750 82 N CB -0.460 37.985 38.487 -0.071 0.000 1.119 82 N HN 0.736 nan 8.380 nan 0.000 0.561 83 K N -1.908 118.487 120.400 -0.008 0.000 2.555 83 K HA 0.403 4.726 4.320 0.004 0.000 0.279 83 K C -0.710 175.934 176.600 0.073 0.000 0.986 83 K CA -0.769 55.539 56.287 0.036 0.000 0.880 83 K CB 1.319 33.846 32.500 0.045 0.000 1.474 83 K HN 0.012 nan 8.250 nan 0.000 0.433 84 c N 1.751 120.397 118.600 0.077 0.000 2.540 84 c HA 0.245 4.817 4.570 0.004 0.000 0.377 84 c C 0.347 174.499 174.090 0.104 0.000 1.274 84 c CA -0.093 56.294 56.329 0.097 0.000 1.718 84 c CB -1.085 41.481 42.510 0.094 0.000 2.391 84 c HN 0.713 nan 8.230 nan 0.000 0.565 85 R N 5.096 125.647 120.500 0.085 0.000 2.215 85 R HA 0.386 4.729 4.340 0.004 0.000 0.337 85 R C -1.067 175.173 176.300 -0.101 0.000 1.010 85 R CA -0.417 55.642 56.100 -0.068 0.000 0.871 85 R CB 0.423 30.686 30.300 -0.061 0.000 1.134 85 R HN 0.852 nan 8.270 nan 0.000 0.477 86 Y N 1.728 121.890 120.300 -0.229 0.000 2.326 86 Y HA 0.390 4.942 4.550 0.004 0.000 0.337 86 Y C -0.669 174.996 175.900 -0.392 0.000 1.023 86 Y CA -0.864 57.097 58.100 -0.232 0.000 1.143 86 Y CB 0.854 39.198 38.460 -0.194 0.000 1.183 86 Y HN 0.381 nan 8.280 nan 0.000 0.485 87 H N 6.083 124.977 119.070 -0.293 0.000 2.551 87 H HA 0.525 5.083 4.556 0.004 0.000 0.321 87 H C -0.971 174.169 175.328 -0.315 0.000 1.028 87 H CA -0.667 55.120 56.048 -0.435 0.000 1.215 87 H CB 1.683 30.843 29.762 -1.004 0.000 1.414 87 H HN 0.668 nan 8.280 nan 0.000 0.480 88 I N 2.954 123.498 120.570 -0.044 0.000 2.509 88 I HA 0.153 4.326 4.170 0.004 0.000 0.293 88 I C -0.170 175.967 176.117 0.034 0.000 1.020 88 I CA -0.810 60.496 61.300 0.009 0.000 1.088 88 I CB 1.514 39.598 38.000 0.140 0.000 1.267 88 I HN 0.315 nan 8.210 nan 0.000 0.430 89 F N 4.120 124.104 119.950 0.057 0.000 2.496 89 F HA 0.017 4.547 4.527 0.005 0.000 0.344 89 F C 1.774 177.598 175.800 0.040 0.000 1.155 89 F CA -0.054 57.939 58.000 -0.012 0.000 1.302 89 F CB 0.396 39.401 39.000 0.008 0.000 1.159 89 F HN 0.609 nan 8.300 nan 0.000 0.595 90 N N 1.214 120.048 118.700 0.223 0.000 2.520 90 N HA -0.177 4.566 4.740 0.004 0.000 0.185 90 N C 0.598 176.177 175.510 0.115 0.000 1.068 90 N CA 1.471 54.603 53.050 0.137 0.000 0.911 90 N CB -0.670 37.882 38.487 0.109 0.000 0.961 90 N HN 0.685 nan 8.380 nan 0.000 0.446 91 D N -0.338 120.141 120.400 0.131 0.000 2.340 91 D HA 0.050 4.692 4.640 0.004 0.000 0.217 91 D C 0.071 176.439 176.300 0.112 0.000 1.081 91 D CA -0.270 53.784 54.000 0.091 0.000 0.842 91 D CB 0.165 41.002 40.800 0.061 0.000 0.934 91 D HN 0.296 nan 8.370 nan 0.000 0.511 92 I N 0.872 121.544 120.570 0.170 0.000 2.328 92 I HA 0.338 4.511 4.170 0.004 0.000 0.287 92 I C -0.152 176.103 176.117 0.231 0.000 1.012 92 I CA -0.420 61.006 61.300 0.209 0.000 1.195 92 I CB 1.011 39.175 38.000 0.273 0.000 1.350 92 I HN -0.268 nan 8.210 nan 0.000 0.464 93 K N 2.982 123.472 120.400 0.149 0.000 2.533 93 K HA 0.799 5.122 4.320 0.004 0.000 0.284 93 K C 0.114 176.760 176.600 0.077 0.000 1.025 93 K CA -0.109 56.194 56.287 0.027 0.000 0.900 93 K CB 2.138 34.559 32.500 -0.131 0.000 1.519 93 K HN 0.667 nan 8.250 nan 0.000 0.432 94 G N -0.164 108.646 108.800 0.017 0.000 2.554 94 G HA2 -0.345 3.617 3.960 0.004 0.000 0.253 94 G HA3 -0.345 3.617 3.960 0.004 0.000 0.253 94 G C 0.843 175.817 174.900 0.123 0.000 1.172 94 G CA 0.533 45.667 45.100 0.055 0.000 0.950 94 G HN 0.589 nan 8.290 nan 0.000 0.557 95 T N -0.110 114.502 114.554 0.096 0.000 2.976 95 T HA 0.119 4.471 4.350 0.004 0.000 0.257 95 T C 1.985 176.739 174.700 0.090 0.000 1.051 95 T CA 1.968 64.118 62.100 0.084 0.000 1.141 95 T CB -0.183 68.721 68.868 0.059 0.000 0.881 95 T HN 0.486 nan 8.240 nan 0.000 0.461 96 E N -0.910 119.357 120.200 0.113 0.000 2.347 96 E HA -0.078 4.274 4.350 0.004 0.000 0.196 96 E C 1.559 178.209 176.600 0.083 0.000 1.008 96 E CA 0.469 56.939 56.400 0.117 0.000 0.852 96 E CB -0.082 29.708 29.700 0.149 0.000 0.783 96 E HN 0.734 nan 8.360 nan 0.000 0.505 97 Y N 0.233 120.532 120.300 -0.001 0.000 2.286 97 Y HA -0.156 4.397 4.550 0.006 0.000 0.293 97 Y C 2.440 178.290 175.900 -0.084 0.000 1.124 97 Y CA 1.624 59.711 58.100 -0.022 0.000 1.178 97 Y CB -0.290 38.171 38.460 0.001 0.000 1.010 97 Y HN 0.083 nan 8.280 nan 0.000 0.536 98 S N 0.024 115.715 115.700 -0.016 0.000 2.345 98 S HA -0.185 4.288 4.470 0.004 0.000 0.220 98 S C 1.584 176.054 174.600 -0.216 0.000 1.031 98 S CA 1.664 59.787 58.200 -0.128 0.000 0.996 98 S CB -0.727 62.471 63.200 -0.004 0.000 0.882 98 S HN 0.521 nan 8.310 nan 0.000 0.445 99 D N 0.860 121.170 120.400 -0.150 0.000 2.265 99 D HA -0.019 4.624 4.640 0.004 0.000 0.208 99 D C 1.878 177.934 176.300 -0.407 0.000 0.977 99 D CA 0.786 54.660 54.000 -0.210 0.000 0.871 99 D CB -0.311 40.429 40.800 -0.100 0.000 0.925 99 D HN 0.343 nan 8.370 nan 0.000 0.485 100 V N 0.268 119.939 119.914 -0.404 0.000 2.446 100 V HA -0.111 4.011 4.120 0.004 0.000 0.244 100 V C 2.315 178.164 176.094 -0.410 0.000 1.039 100 V CA 1.274 63.317 62.300 -0.428 0.000 1.045 100 V CB -0.072 31.576 31.823 -0.290 0.000 0.681 100 V HN 0.208 nan 8.190 nan 0.000 0.459 101 E N 0.195 120.072 120.200 -0.539 0.000 2.046 101 E HA -0.229 4.123 4.350 0.004 0.000 0.190 101 E C 1.855 178.140 176.600 -0.525 0.000 0.982 101 E CA 1.185 57.157 56.400 -0.714 0.000 0.800 101 E CB -0.144 28.897 29.700 -1.098 0.000 0.756 101 E HN 0.504 nan 8.360 nan 0.000 0.449 102 N N -0.073 118.396 118.700 -0.385 0.000 2.453 102 N HA -0.059 4.683 4.740 0.004 0.000 0.183 102 N C 1.407 176.806 175.510 -0.185 0.000 1.041 102 N CA 1.129 54.030 53.050 -0.249 0.000 0.900 102 N CB 0.078 38.455 38.487 -0.183 0.000 0.961 102 N HN 0.201 nan 8.380 nan 0.000 0.443 103 T N 0.742 115.169 114.554 -0.212 0.000 2.866 103 T HA 0.146 4.499 4.350 0.004 0.000 0.250 103 T C 2.156 176.786 174.700 -0.117 0.000 1.033 103 T CA 0.229 62.234 62.100 -0.158 0.000 1.145 103 T CB 0.029 68.764 68.868 -0.222 0.000 0.866 103 T HN 0.055 nan 8.240 nan 0.000 0.434 104 L N 0.348 121.488 121.223 -0.138 0.000 2.093 104 L HA 0.039 4.381 4.340 0.004 0.000 0.208 104 L C 0.580 177.421 176.870 -0.049 0.000 1.085 104 L CA 0.621 55.420 54.840 -0.068 0.000 0.755 104 L CB -0.042 41.984 42.059 -0.056 0.000 0.904 104 L HN 0.284 nan 8.230 nan 0.000 0.435 105 c N 0.432 118.969 118.600 -0.105 0.000 2.492 105 c HA 0.356 4.928 4.570 0.004 0.000 0.284 105 c C -2.185 171.856 174.090 -0.082 0.000 1.082 105 c CA -1.780 54.512 56.329 -0.060 0.000 1.555 105 c CB -0.025 42.480 42.510 -0.008 0.000 1.798 105 c HN 0.064 nan 8.230 nan 0.000 0.413 106 P HA -0.099 nan 4.420 nan 0.000 0.262 106 P C 0.645 177.921 177.300 -0.041 0.000 1.151 106 P CA 0.847 63.921 63.100 -0.044 0.000 0.757 106 P CB 0.551 32.239 31.700 -0.020 0.000 0.754 107 S N 1.808 117.479 115.700 -0.048 0.000 2.967 107 S HA 0.076 4.549 4.470 0.004 0.000 0.254 107 S C 0.957 175.547 174.600 -0.016 0.000 1.089 107 S CA 0.588 58.765 58.200 -0.037 0.000 1.183 107 S CB -1.193 61.980 63.200 -0.044 0.000 0.848 107 S HN 0.518 nan 8.310 nan 0.000 0.477 108 S N -0.568 115.126 115.700 -0.009 0.000 2.820 108 S HA 0.344 4.817 4.470 0.004 0.000 0.265 108 S C -0.238 174.364 174.600 0.003 0.000 1.043 108 S CA -0.687 57.511 58.200 -0.002 0.000 1.245 108 S CB -0.177 63.021 63.200 -0.004 0.000 1.187 108 S HN 0.483 nan 8.310 nan 0.000 0.673 109 N N 1.776 120.480 118.700 0.007 0.000 2.292 109 N HA 0.543 5.285 4.740 0.004 0.000 0.303 109 N C -3.161 172.365 175.510 0.027 0.000 1.140 109 N CA -2.003 51.056 53.050 0.015 0.000 0.788 109 N CB 1.678 40.174 38.487 0.016 0.000 1.361 109 N HN 0.036 nan 8.380 nan 0.000 0.489 110 P HA 0.013 nan 4.420 nan 0.000 0.263 110 P C -1.124 176.212 177.300 0.060 0.000 1.195 110 P CA 0.453 63.574 63.100 0.036 0.000 0.762 110 P CB 0.337 32.051 31.700 0.023 0.000 0.799 111 R N 1.091 121.640 120.500 0.081 0.000 2.725 111 R HA 0.797 5.140 4.340 0.004 0.000 0.277 111 R C -1.888 174.453 176.300 0.067 0.000 0.987 111 R CA -1.133 55.045 56.100 0.130 0.000 0.901 111 R CB 1.288 31.749 30.300 0.267 0.000 1.207 111 R HN 0.133 nan 8.270 nan 0.000 0.463 112 V N 1.658 121.531 119.914 -0.067 0.000 2.525 112 V HA 0.539 4.662 4.120 0.004 0.000 0.299 112 V C -0.356 175.325 176.094 -0.689 0.000 1.034 112 V CA -0.732 61.428 62.300 -0.233 0.000 0.863 112 V CB 1.677 33.428 31.823 -0.120 0.000 0.999 112 V HN 0.987 nan 8.190 nan 0.000 0.423 113 A N 4.577 126.925 122.820 -0.786 0.000 2.354 113 A HA 0.686 5.008 4.320 0.004 0.000 0.281 113 A C -0.059 177.171 177.584 -0.590 0.000 1.174 113 A CA -0.236 51.155 52.037 -1.076 0.000 0.828 113 A CB 0.257 18.928 19.000 -0.547 0.000 1.099 113 A HN 0.747 nan 8.150 nan 0.000 0.516 114 K N 4.231 124.245 120.400 -0.643 0.000 2.579 114 K HA 0.485 4.807 4.320 0.004 0.000 0.225 114 K C -3.019 173.400 176.600 -0.302 0.000 0.992 114 K CA -1.804 54.218 56.287 -0.443 0.000 1.018 114 K CB 0.947 33.126 32.500 -0.535 0.000 1.249 114 K HN 0.341 nan 8.250 nan 0.000 0.489 115 P HA 0.020 nan 4.420 nan 0.000 0.266 115 P C -0.549 176.736 177.300 -0.026 0.000 1.195 115 P CA 0.075 63.148 63.100 -0.045 0.000 0.768 115 P CB 0.496 32.192 31.700 -0.006 0.000 0.838 116 I N 3.065 123.599 120.570 -0.060 0.000 2.325 116 I HA 0.130 4.303 4.170 0.004 0.000 0.291 116 I C 0.499 176.536 176.117 -0.132 0.000 1.019 116 I CA -0.055 61.132 61.300 -0.188 0.000 1.302 116 I CB 0.425 38.140 38.000 -0.475 0.000 1.401 116 I HN 0.280 nan 8.210 nan 0.000 0.485 117 N N 7.511 126.218 118.700 0.010 0.000 3.209 117 N HA 0.301 5.043 4.740 0.004 0.000 0.309 117 N C -1.136 174.601 175.510 0.378 0.000 1.384 117 N CA -0.281 52.875 53.050 0.177 0.000 1.173 117 N CB 0.120 38.730 38.487 0.206 0.000 1.460 117 N HN 0.539 nan 8.380 nan 0.000 0.534 118 Y N -3.270 117.165 120.300 0.225 0.000 3.035 118 Y HA 0.317 4.869 4.550 0.004 0.000 0.388 118 Y C -1.661 174.410 175.900 0.285 0.000 1.268 118 Y CA -1.813 56.409 58.100 0.202 0.000 1.128 118 Y CB 0.284 38.851 38.460 0.179 0.000 1.820 118 Y HN -0.077 nan 8.280 nan 0.000 0.432 119 N N -0.527 118.323 118.700 0.249 0.000 2.518 119 N HA 0.587 5.329 4.740 0.004 0.000 0.284 119 N C 0.085 175.230 175.510 -0.609 0.000 1.230 119 N CA -0.620 52.299 53.050 -0.218 0.000 0.941 119 N CB 1.259 39.649 38.487 -0.161 0.000 1.219 119 N HN 1.107 nan 8.380 nan 0.000 0.560 120 G N -0.631 107.350 108.800 -1.365 0.000 3.678 120 G HA2 0.329 4.291 3.960 0.004 0.000 0.287 120 G HA3 0.329 4.291 3.960 0.004 0.000 0.287 120 G C -0.758 173.827 174.900 -0.526 0.000 1.280 120 G CA -0.113 44.365 45.100 -1.037 0.000 1.118 120 G HN 0.232 nan 8.290 nan 0.000 0.563 121 L N 0.308 121.331 121.223 -0.334 0.000 2.295 121 L HA 0.420 4.763 4.340 0.004 0.000 0.285 121 L C 1.224 178.016 176.870 -0.130 0.000 1.035 121 L CA -1.364 53.322 54.840 -0.257 0.000 0.806 121 L CB 0.878 42.863 42.059 -0.124 0.000 1.214 121 L HN 0.187 nan 8.230 nan 0.000 0.426 122 Y N 4.148 124.397 120.300 -0.086 0.000 2.102 122 Y HA -0.202 4.350 4.550 0.004 0.000 0.280 122 Y C -0.364 175.517 175.900 -0.031 0.000 1.178 122 Y CA 2.023 60.090 58.100 -0.054 0.000 1.146 122 Y CB -1.843 36.584 38.460 -0.055 0.000 0.968 122 Y HN 0.577 nan 8.280 nan 0.000 0.504 123 P HA -0.121 nan 4.420 nan 0.000 0.217 123 P C 1.375 178.706 177.300 0.052 0.000 1.150 123 P CA 2.216 65.361 63.100 0.074 0.000 0.832 123 P CB -0.219 31.513 31.700 0.054 0.000 0.787 124 T N 1.358 115.941 114.554 0.048 0.000 2.643 124 T HA -0.102 4.250 4.350 0.004 0.000 0.264 124 T C 2.054 176.768 174.700 0.023 0.000 1.045 124 T CA 1.254 63.379 62.100 0.041 0.000 1.155 124 T CB -1.110 67.797 68.868 0.065 0.000 0.863 124 T HN 0.056 nan 8.240 nan 0.000 0.420 125 L N 0.701 121.966 121.223 0.070 0.000 2.012 125 L HA -0.139 4.203 4.340 0.004 0.000 0.210 125 L C 2.812 179.700 176.870 0.030 0.000 1.073 125 L CA 1.596 56.478 54.840 0.071 0.000 0.748 125 L CB -0.777 41.372 42.059 0.150 0.000 0.891 125 L HN 0.287 nan 8.230 nan 0.000 0.431 126 E N 0.198 120.432 120.200 0.056 0.000 2.114 126 E HA -0.262 4.090 4.350 0.004 0.000 0.199 126 E C 1.988 178.585 176.600 -0.005 0.000 1.008 126 E CA 1.458 57.873 56.400 0.024 0.000 0.810 126 E CB 0.072 29.787 29.700 0.026 0.000 0.739 126 E HN 0.119 nan 8.360 nan 0.000 0.456 127 K N 0.060 120.451 120.400 -0.014 0.000 2.418 127 K HA 0.019 4.342 4.320 0.004 0.000 0.195 127 K C 1.304 177.862 176.600 -0.071 0.000 1.035 127 K CA 0.598 56.866 56.287 -0.032 0.000 1.003 127 K CB 0.319 32.807 32.500 -0.020 0.000 0.793 127 K HN -0.158 nan 8.250 nan 0.000 0.494 128 K N -0.811 119.515 120.400 -0.123 0.000 2.379 128 K HA 0.241 4.564 4.320 0.004 0.000 0.194 128 K C 1.060 177.600 176.600 -0.100 0.000 1.031 128 K CA 0.505 56.670 56.287 -0.204 0.000 1.037 128 K CB 0.495 32.678 32.500 -0.528 0.000 0.824 128 K HN 0.060 nan 8.250 nan 0.000 0.516 129 A N -0.770 122.020 122.820 -0.050 0.000 2.348 129 A HA 0.399 4.722 4.320 0.004 0.000 0.224 129 A C 1.026 178.603 177.584 -0.013 0.000 1.227 129 A CA 0.366 52.394 52.037 -0.015 0.000 0.885 129 A CB -0.037 18.965 19.000 0.004 0.000 0.933 129 A HN 0.238 nan 8.150 nan 0.000 0.506 130 G N -0.487 108.301 108.800 -0.019 0.000 2.171 130 G HA2 -0.042 3.921 3.960 0.004 0.000 0.238 130 G HA3 -0.042 3.921 3.960 0.004 0.000 0.238 130 G C 0.091 174.983 174.900 -0.013 0.000 1.039 130 G CA 0.421 45.513 45.100 -0.014 0.000 0.759 130 G HN 1.686 nan 8.290 nan 0.000 0.501 131 V N -3.367 116.538 119.914 -0.014 0.000 3.001 131 V HA 0.911 5.034 4.120 0.004 0.000 0.314 131 V C 1.052 177.137 176.094 -0.015 0.000 1.099 131 V CA 0.298 62.588 62.300 -0.017 0.000 0.989 131 V CB 1.597 33.406 31.823 -0.023 0.000 1.040 131 V HN 0.962 nan 8.190 nan 0.000 0.434 132 T N -1.549 112.995 114.554 -0.017 0.000 3.107 132 T HA 0.339 4.692 4.350 0.004 0.000 0.249 132 T C 0.549 175.238 174.700 -0.020 0.000 1.096 132 T CA 0.683 62.775 62.100 -0.014 0.000 1.012 132 T CB -0.196 68.665 68.868 -0.012 0.000 0.977 132 T HN 1.492 nan 8.240 nan 0.000 0.527 133 S N -0.125 115.557 115.700 -0.030 0.000 2.597 133 S HA 0.310 4.783 4.470 0.004 0.000 0.274 133 S C 0.597 175.155 174.600 -0.069 0.000 1.132 133 S CA -0.735 57.434 58.200 -0.052 0.000 0.835 133 S CB 1.083 64.250 63.200 -0.055 0.000 1.092 133 S HN 0.411 nan 8.310 nan 0.000 0.457 134 R N 2.579 123.011 120.500 -0.114 0.000 2.189 134 R HA -0.035 4.308 4.340 0.004 0.000 0.218 134 R C 1.322 177.553 176.300 -0.115 0.000 1.074 134 R CA 1.462 57.487 56.100 -0.125 0.000 0.991 134 R CB -0.962 29.208 30.300 -0.216 0.000 0.883 134 R HN 0.718 nan 8.270 nan 0.000 0.457 135 N N 1.798 120.436 118.700 -0.104 0.000 2.430 135 N HA -0.199 4.544 4.740 0.004 0.000 0.186 135 N C 0.887 176.358 175.510 -0.066 0.000 1.032 135 N CA 1.132 54.134 53.050 -0.079 0.000 0.893 135 N CB -0.153 38.302 38.487 -0.055 0.000 0.957 135 N HN 0.521 nan 8.380 nan 0.000 0.442 136 E N 0.227 120.391 120.200 -0.060 0.000 2.371 136 E HA 0.053 4.405 4.350 0.004 0.000 0.194 136 E C -0.147 176.419 176.600 -0.056 0.000 1.012 136 E CA 0.152 56.523 56.400 -0.048 0.000 0.860 136 E CB 0.514 30.192 29.700 -0.036 0.000 0.811 136 E HN 0.180 nan 8.360 nan 0.000 0.502 137 V N 2.625 122.496 119.914 -0.072 0.000 2.353 137 V HA 0.118 4.240 4.120 0.004 0.000 0.264 137 V C 0.089 176.107 176.094 -0.127 0.000 1.049 137 V CA -0.536 61.716 62.300 -0.080 0.000 0.896 137 V CB 0.801 32.584 31.823 -0.065 0.000 1.025 137 V HN 0.052 nan 8.190 nan 0.000 0.475 138 Q N 2.771 122.493 119.800 -0.131 0.000 2.474 138 Q HA 0.386 4.729 4.340 0.004 0.000 0.256 138 Q C -0.600 175.226 176.000 -0.289 0.000 1.048 138 Q CA 0.335 56.014 55.803 -0.208 0.000 0.922 138 Q CB 0.778 29.426 28.738 -0.149 0.000 1.288 138 Q HN 0.641 nan 8.270 nan 0.000 0.484 139 L N 0.269 121.174 121.223 -0.530 0.000 2.323 139 L HA 0.913 5.256 4.340 0.004 0.000 0.265 139 L C -0.356 176.227 176.870 -0.478 0.000 1.012 139 L CA 0.292 54.762 54.840 -0.616 0.000 0.820 139 L CB 2.289 43.674 42.059 -1.124 0.000 1.334 139 L HN 0.650 nan 8.230 nan 0.000 0.427 140 G N 1.690 110.373 108.800 -0.195 0.000 2.358 140 G HA2 0.247 4.209 3.960 0.004 0.000 0.301 140 G HA3 0.247 4.209 3.960 0.004 0.000 0.301 140 G C -0.159 174.725 174.900 -0.026 0.000 1.539 140 G CA -0.669 44.411 45.100 -0.033 0.000 0.893 140 G HN 0.345 nan 8.290 nan 0.000 0.636 141 I N -0.080 120.429 120.570 -0.100 0.000 2.286 141 I HA -0.039 4.134 4.170 0.004 0.000 0.245 141 I C 2.451 178.543 176.117 -0.043 0.000 1.104 141 I CA 1.494 62.750 61.300 -0.073 0.000 1.397 141 I CB -0.446 37.344 38.000 -0.350 0.000 1.072 141 I HN 0.619 nan 8.210 nan 0.000 0.417 142 Q N -0.146 119.597 119.800 -0.095 0.000 2.322 142 Q HA 0.151 4.494 4.340 0.004 0.000 0.203 142 Q C 1.605 177.586 176.000 -0.031 0.000 0.923 142 Q CA 0.253 56.020 55.803 -0.058 0.000 0.949 142 Q CB 0.270 28.964 28.738 -0.073 0.000 1.039 142 Q HN 0.380 nan 8.270 nan 0.000 0.496 143 I N -0.885 119.672 120.570 -0.021 0.000 3.526 143 I HA -0.054 4.119 4.170 0.004 0.000 0.294 143 I C 1.365 177.499 176.117 0.027 0.000 1.229 143 I CA 0.393 61.684 61.300 -0.014 0.000 1.408 143 I CB 0.103 38.075 38.000 -0.047 0.000 1.127 143 I HN 0.310 nan 8.210 nan 0.000 0.439 144 L N 0.217 121.473 121.223 0.055 0.000 2.209 144 L HA 0.027 4.369 4.340 0.004 0.000 0.207 144 L C 2.477 179.410 176.870 0.106 0.000 1.094 144 L CA 1.653 56.568 54.840 0.124 0.000 0.790 144 L CB -0.354 41.795 42.059 0.150 0.000 0.932 144 L HN 0.062 nan 8.230 nan 0.000 0.447 145 S N -1.324 114.408 115.700 0.053 0.000 2.355 145 S HA -0.211 4.262 4.470 0.004 0.000 0.222 145 S C 2.230 176.821 174.600 -0.014 0.000 1.031 145 S CA 1.704 59.910 58.200 0.010 0.000 0.993 145 S CB -0.690 62.501 63.200 -0.015 0.000 0.859 145 S HN 0.647 nan 8.310 nan 0.000 0.453 146 S N 0.845 116.537 115.700 -0.012 0.000 2.356 146 S HA -0.133 4.340 4.470 0.004 0.000 0.223 146 S C 1.578 176.154 174.600 -0.041 0.000 1.032 146 S CA 1.787 59.972 58.200 -0.025 0.000 1.005 146 S CB -1.054 62.136 63.200 -0.018 0.000 0.867 146 S HN 0.625 nan 8.310 nan 0.000 0.449 147 D N 1.303 121.696 120.400 -0.011 0.000 2.123 147 D HA -0.072 4.570 4.640 0.004 0.000 0.196 147 D C 1.805 177.960 176.300 -0.242 0.000 0.992 147 D CA 1.160 55.138 54.000 -0.035 0.000 0.833 147 D CB -0.428 40.478 40.800 0.176 0.000 0.954 147 D HN 0.473 nan 8.370 nan 0.000 0.455 148 I N 0.475 120.914 120.570 -0.218 0.000 2.264 148 I HA -0.192 3.980 4.170 0.004 0.000 0.248 148 I C 2.414 178.375 176.117 -0.261 0.000 1.111 148 I CA 1.331 62.428 61.300 -0.339 0.000 1.382 148 I CB -0.360 37.550 38.000 -0.150 0.000 1.060 148 I HN 0.046 nan 8.210 nan 0.000 0.418 149 G N 0.598 109.304 108.800 -0.156 0.000 2.421 149 G HA2 -0.162 3.801 3.960 0.004 0.000 0.217 149 G HA3 -0.162 3.801 3.960 0.004 0.000 0.217 149 G C 1.668 176.505 174.900 -0.106 0.000 1.143 149 G CA 0.234 45.269 45.100 -0.107 0.000 0.784 149 G HN 0.175 nan 8.290 nan 0.000 0.541 150 K N 0.145 120.469 120.400 -0.127 0.000 2.283 150 K HA 0.117 4.439 4.320 0.004 0.000 0.202 150 K C 2.013 178.537 176.600 -0.126 0.000 1.048 150 K CA 0.535 56.768 56.287 -0.091 0.000 0.948 150 K CB 0.014 32.469 32.500 -0.076 0.000 0.742 150 K HN 0.422 nan 8.250 nan 0.000 0.458 151 I N -0.763 119.632 120.570 -0.292 0.000 3.196 151 I HA -0.032 4.141 4.170 0.004 0.000 0.248 151 I C 1.029 176.964 176.117 -0.304 0.000 1.105 151 I CA -0.127 60.886 61.300 -0.478 0.000 1.482 151 I CB -0.496 36.966 38.000 -0.897 0.000 1.400 151 I HN -0.112 nan 8.210 nan 0.000 0.464 152 S N 1.133 116.665 115.700 -0.280 0.000 2.573 152 S HA 0.069 4.542 4.470 0.004 0.000 0.297 152 S C 1.237 175.848 174.600 0.018 0.000 1.280 152 S CA 0.924 59.059 58.200 -0.108 0.000 1.061 152 S CB 0.139 63.274 63.200 -0.108 0.000 0.812 152 S HN 0.761 nan 8.310 nan 0.000 0.500 153 G N 3.449 112.331 108.800 0.137 0.000 2.186 153 G HA2 -0.220 3.743 3.960 0.004 0.000 0.266 153 G HA3 -0.220 3.743 3.960 0.004 0.000 0.266 153 G C -0.007 175.099 174.900 0.343 0.000 0.982 153 G CA 0.547 45.790 45.100 0.239 0.000 0.670 153 G HN 0.765 nan 8.290 nan 0.000 0.533 154 Q N -0.124 119.844 119.800 0.280 0.000 2.303 154 Q HA 0.494 4.836 4.340 0.004 0.000 0.257 154 Q C 1.458 177.613 176.000 0.258 0.000 0.941 154 Q CA 0.190 56.166 55.803 0.289 0.000 0.931 154 Q CB 1.366 30.237 28.738 0.222 0.000 1.215 154 Q HN 0.294 nan 8.270 nan 0.000 0.437 155 G N 1.615 110.587 108.800 0.286 0.000 2.509 155 G HA2 -0.129 3.833 3.960 0.004 0.000 0.218 155 G HA3 -0.129 3.833 3.960 0.004 0.000 0.218 155 G C 0.572 175.417 174.900 -0.092 0.000 1.124 155 G CA 0.407 45.497 45.100 -0.016 0.000 0.776 155 G HN 0.447 nan 8.290 nan 0.000 0.547 156 S N -0.522 115.191 115.700 0.023 0.000 2.736 156 S HA 0.643 5.116 4.470 0.004 0.000 0.285 156 S C -1.131 173.505 174.600 0.059 0.000 1.163 156 S CA -1.013 57.146 58.200 -0.069 0.000 1.025 156 S CB 0.334 63.512 63.200 -0.037 0.000 1.030 156 S HN 0.382 nan 8.310 nan 0.000 0.486 157 F N 0.755 120.706 119.950 0.001 0.000 2.613 157 F HA 0.791 5.321 4.527 0.005 0.000 0.314 157 F C 0.072 175.890 175.800 0.030 0.000 1.075 157 F CA -0.966 57.042 58.000 0.014 0.000 0.945 157 F CB 1.062 40.070 39.000 0.013 0.000 1.310 157 F HN 0.328 nan 8.300 nan 0.000 0.467 158 T N -0.393 114.293 114.554 0.218 0.000 2.862 158 T HA 0.239 4.592 4.350 0.004 0.000 0.276 158 T C 0.757 175.593 174.700 0.226 0.000 0.974 158 T CA -0.236 61.937 62.100 0.122 0.000 0.966 158 T CB 1.213 70.130 68.868 0.082 0.000 1.072 158 T HN 0.858 nan 8.240 nan 0.000 0.538 159 E N 0.157 120.443 120.200 0.144 0.000 2.216 159 E HA -0.046 4.306 4.350 0.004 0.000 0.192 159 E C 1.849 178.519 176.600 0.118 0.000 0.988 159 E CA 0.571 57.077 56.400 0.176 0.000 0.834 159 E CB 0.114 29.871 29.700 0.094 0.000 0.772 159 E HN 0.430 nan 8.360 nan 0.000 0.479 160 K N 1.225 121.675 120.400 0.083 0.000 1.985 160 K HA -0.177 4.145 4.320 0.004 0.000 0.210 160 K C 1.803 178.458 176.600 0.091 0.000 1.047 160 K CA 1.241 57.562 56.287 0.057 0.000 0.932 160 K CB -0.287 32.237 32.500 0.041 0.000 0.716 160 K HN -0.058 nan 8.250 nan 0.000 0.439 161 I N 1.784 122.426 120.570 0.119 0.000 2.208 161 I HA -0.232 3.941 4.170 0.004 0.000 0.245 161 I C 2.413 178.625 176.117 0.158 0.000 1.097 161 I CA 1.516 62.887 61.300 0.118 0.000 1.363 161 I CB -0.410 37.658 38.000 0.113 0.000 1.051 161 I HN 0.391 nan 8.210 nan 0.000 0.413 162 E N 0.231 120.572 120.200 0.236 0.000 2.031 162 E HA -0.247 4.106 4.350 0.004 0.000 0.193 162 E C 2.290 179.063 176.600 0.287 0.000 0.994 162 E CA 1.413 57.981 56.400 0.281 0.000 0.800 162 E CB -0.162 29.824 29.700 0.476 0.000 0.752 162 E HN 0.497 nan 8.360 nan 0.000 0.447 163 A N 1.003 123.971 122.820 0.246 0.000 2.015 163 A HA -0.167 4.156 4.320 0.004 0.000 0.219 163 A C 1.982 179.634 177.584 0.113 0.000 1.163 163 A CA 1.217 53.374 52.037 0.200 0.000 0.646 163 A CB -0.222 18.806 19.000 0.046 0.000 0.806 163 A HN 0.086 nan 8.150 nan 0.000 0.448 164 K N -1.516 118.940 120.400 0.094 0.000 2.062 164 K HA -0.063 4.260 4.320 0.004 0.000 0.205 164 K C 1.762 178.391 176.600 0.048 0.000 1.051 164 K CA 1.269 57.589 56.287 0.054 0.000 0.941 164 K CB -0.309 32.220 32.500 0.048 0.000 0.719 164 K HN 0.512 nan 8.250 nan 0.000 0.440 165 F N 1.936 121.861 119.950 -0.042 0.000 2.091 165 F HA -0.247 4.282 4.527 0.003 0.000 0.299 165 F C 1.780 177.529 175.800 -0.084 0.000 1.103 165 F CA 1.168 59.108 58.000 -0.100 0.000 1.228 165 F CB -0.474 38.407 39.000 -0.197 0.000 0.984 165 F HN -0.077 nan 8.300 nan 0.000 0.477 166 L N 0.392 121.394 121.223 -0.368 0.000 2.131 166 L HA -0.164 4.179 4.340 0.004 0.000 0.210 166 L C 2.332 179.087 176.870 -0.192 0.000 1.092 166 L CA 1.439 56.057 54.840 -0.370 0.000 0.759 166 L CB -1.297 40.772 42.059 0.016 0.000 0.903 166 L HN 0.300 nan 8.230 nan 0.000 0.435 167 L N -1.452 119.727 121.223 -0.072 0.000 2.056 167 L HA -0.175 4.168 4.340 0.004 0.000 0.207 167 L C 2.538 179.386 176.870 -0.037 0.000 1.078 167 L CA 1.418 56.268 54.840 0.017 0.000 0.749 167 L CB -0.521 41.555 42.059 0.027 0.000 0.901 167 L HN 0.282 nan 8.230 nan 0.000 0.433 168 V N -1.631 118.212 119.914 -0.118 0.000 2.591 168 V HA -0.028 4.095 4.120 0.004 0.000 0.249 168 V C 2.345 178.363 176.094 -0.127 0.000 1.053 168 V CA 1.457 63.690 62.300 -0.112 0.000 1.068 168 V CB -0.043 31.721 31.823 -0.097 0.000 0.689 168 V HN 0.287 nan 8.190 nan 0.000 0.462 169 A N 0.398 123.043 122.820 -0.290 0.000 1.930 169 A HA 0.124 4.447 4.320 0.004 0.000 0.215 169 A C 2.130 179.638 177.584 -0.125 0.000 1.176 169 A CA 1.699 53.572 52.037 -0.273 0.000 0.632 169 A CB -0.545 18.075 19.000 -0.633 0.000 0.819 169 A HN 0.574 nan 8.150 nan 0.000 0.445 170 I N -0.706 119.794 120.570 -0.116 0.000 2.676 170 I HA -0.208 3.964 4.170 0.004 0.000 0.259 170 I C 2.519 178.658 176.117 0.037 0.000 1.194 170 I CA 0.975 62.252 61.300 -0.039 0.000 1.473 170 I CB -0.246 37.715 38.000 -0.066 0.000 1.096 170 I HN 0.468 nan 8.210 nan 0.000 0.443 171 Q N 0.117 119.953 119.800 0.059 0.000 2.204 171 Q HA 0.060 4.403 4.340 0.004 0.000 0.198 171 Q C 2.065 178.134 176.000 0.116 0.000 0.946 171 Q CA 0.864 56.726 55.803 0.099 0.000 0.859 171 Q CB 0.249 29.025 28.738 0.064 0.000 0.946 171 Q HN 0.491 nan 8.270 nan 0.000 0.474 172 M N -0.709 118.958 119.600 0.111 0.000 2.561 172 M HA 0.048 4.530 4.480 0.004 0.000 0.238 172 M C 1.091 177.518 176.300 0.213 0.000 1.131 172 M CA 0.419 55.846 55.300 0.211 0.000 1.046 172 M CB 0.787 33.510 32.600 0.206 0.000 1.532 172 M HN 0.008 nan 8.290 nan 0.000 0.497 173 V N -1.767 118.218 119.914 0.119 0.000 3.161 173 V HA 0.041 4.163 4.120 0.004 0.000 0.221 173 V C 1.981 178.066 176.094 -0.014 0.000 1.296 173 V CA 0.765 63.128 62.300 0.104 0.000 1.306 173 V CB 0.603 32.560 31.823 0.224 0.000 1.171 173 V HN 0.211 nan 8.190 nan 0.000 0.513 174 S N 0.271 115.973 115.700 0.004 0.000 2.343 174 S HA -0.159 4.314 4.470 0.004 0.000 0.219 174 S C 1.812 176.365 174.600 -0.078 0.000 1.033 174 S CA 1.630 59.804 58.200 -0.043 0.000 1.014 174 S CB -0.214 62.967 63.200 -0.032 0.000 0.915 174 S HN 0.555 nan 8.310 nan 0.000 0.435 175 E N 1.327 121.528 120.200 0.000 0.000 2.152 175 E HA 0.031 4.384 4.350 0.004 0.000 0.192 175 E C 2.142 178.821 176.600 0.132 0.000 0.983 175 E CA 0.843 57.286 56.400 0.071 0.000 0.818 175 E CB -0.292 29.506 29.700 0.163 0.000 0.758 175 E HN 0.483 nan 8.360 nan 0.000 0.467 176 A N 1.197 124.074 122.820 0.095 0.000 2.066 176 A HA 0.111 4.434 4.320 0.004 0.000 0.218 176 A C 2.285 179.854 177.584 -0.024 0.000 1.157 176 A CA 1.282 53.384 52.037 0.107 0.000 0.670 176 A CB -0.149 18.951 19.000 0.167 0.000 0.804 176 A HN 0.229 nan 8.150 nan 0.000 0.453 177 A N -0.301 122.441 122.820 -0.131 0.000 2.021 177 A HA 0.039 4.361 4.320 0.004 0.000 0.216 177 A C 2.161 179.644 177.584 -0.167 0.000 1.163 177 A CA 0.868 52.790 52.037 -0.191 0.000 0.676 177 A CB -0.250 18.608 19.000 -0.236 0.000 0.818 177 A HN 0.483 nan 8.150 nan 0.000 0.453 178 R N -2.053 118.300 120.500 -0.244 0.000 2.153 178 R HA 0.117 4.460 4.340 0.004 0.000 0.218 178 R C -0.787 175.083 176.300 -0.717 0.000 1.072 178 R CA 0.536 56.346 56.100 -0.483 0.000 0.990 178 R CB 0.034 29.795 30.300 -0.899 0.000 0.889 178 R HN 0.443 nan 8.270 nan 0.000 0.452 179 F N 0.409 120.382 119.950 0.038 0.000 2.499 179 F HA 0.306 4.836 4.527 0.004 0.000 0.333 179 F C 0.792 176.661 175.800 0.117 0.000 1.138 179 F CA -1.033 57.038 58.000 0.119 0.000 0.945 179 F CB 1.744 40.839 39.000 0.160 0.000 1.181 179 F HN -0.397 nan 8.300 nan 0.000 0.435 180 K N 1.920 122.491 120.400 0.285 0.000 2.147 180 K HA -0.222 4.100 4.320 0.004 0.000 0.205 180 K C 1.754 178.478 176.600 0.207 0.000 1.049 180 K CA 1.408 57.811 56.287 0.192 0.000 0.936 180 K CB -0.266 32.334 32.500 0.166 0.000 0.722 180 K HN 0.717 nan 8.250 nan 0.000 0.446 181 Y N 1.766 122.196 120.300 0.216 0.000 2.145 181 Y HA -0.162 4.391 4.550 0.005 0.000 0.286 181 Y C 2.109 178.075 175.900 0.109 0.000 1.145 181 Y CA 1.354 59.535 58.100 0.136 0.000 1.148 181 Y CB -0.240 38.293 38.460 0.123 0.000 0.981 181 Y HN -0.096 nan 8.280 nan 0.000 0.507 182 I N 0.331 121.046 120.570 0.241 0.000 2.226 182 I HA -0.280 3.892 4.170 0.004 0.000 0.245 182 I C 2.532 178.713 176.117 0.106 0.000 1.100 182 I CA 1.918 63.319 61.300 0.169 0.000 1.374 182 I CB -0.541 37.626 38.000 0.277 0.000 1.057 182 I HN 0.390 nan 8.210 nan 0.000 0.413 183 E N 1.279 121.573 120.200 0.157 0.000 2.110 183 E HA -0.249 4.104 4.350 0.004 0.000 0.193 183 E C 1.805 178.443 176.600 0.064 0.000 0.988 183 E CA 1.188 57.724 56.400 0.228 0.000 0.804 183 E CB -0.017 29.816 29.700 0.221 0.000 0.745 183 E HN 0.440 nan 8.360 nan 0.000 0.458 184 N N 0.302 118.967 118.700 -0.058 0.000 2.188 184 N HA -0.123 4.620 4.740 0.004 0.000 0.184 184 N C 1.857 177.198 175.510 -0.283 0.000 1.018 184 N CA 0.753 53.707 53.050 -0.161 0.000 0.858 184 N CB -0.135 38.230 38.487 -0.203 0.000 0.989 184 N HN 0.231 nan 8.380 nan 0.000 0.426 185 Q N 0.780 120.348 119.800 -0.387 0.000 2.030 185 Q HA -0.095 4.248 4.340 0.004 0.000 0.204 185 Q C 2.207 177.827 176.000 -0.632 0.000 0.986 185 Q CA 0.902 56.387 55.803 -0.530 0.000 0.843 185 Q CB -0.961 27.509 28.738 -0.447 0.000 0.904 185 Q HN 0.295 nan 8.270 nan 0.000 0.420 186 V N 0.540 120.245 119.914 -0.348 0.000 2.407 186 V HA -0.218 3.905 4.120 0.004 0.000 0.248 186 V C 2.054 178.049 176.094 -0.165 0.000 1.055 186 V CA 1.802 63.979 62.300 -0.205 0.000 1.049 186 V CB -0.221 31.594 31.823 -0.013 0.000 0.662 186 V HN 0.261 nan 8.190 nan 0.000 0.455 187 K N -0.487 119.802 120.400 -0.185 0.000 2.103 187 K HA -0.082 4.241 4.320 0.004 0.000 0.204 187 K C 2.180 178.717 176.600 -0.105 0.000 1.052 187 K CA 1.717 57.929 56.287 -0.124 0.000 0.945 187 K CB -0.358 32.063 32.500 -0.132 0.000 0.722 187 K HN 0.569 nan 8.250 nan 0.000 0.443 188 T N 1.709 116.148 114.554 -0.192 0.000 2.652 188 T HA -0.093 4.260 4.350 0.004 0.000 0.267 188 T C 0.910 175.523 174.700 -0.145 0.000 1.039 188 T CA 1.128 63.119 62.100 -0.182 0.000 1.153 188 T CB -0.113 68.604 68.868 -0.251 0.000 0.863 188 T HN 0.219 nan 8.240 nan 0.000 0.428 189 N N 0.951 119.506 118.700 -0.243 0.000 3.271 189 N HA 0.177 4.920 4.740 0.004 0.000 0.303 189 N C -0.430 175.072 175.510 -0.013 0.000 1.415 189 N CA -0.110 52.845 53.050 -0.158 0.000 1.159 189 N CB 0.200 38.510 38.487 -0.296 0.000 1.432 189 N HN 0.219 nan 8.380 nan 0.000 0.521 190 F N 1.786 121.673 119.950 -0.105 0.000 2.804 190 F HA 0.079 4.608 4.527 0.003 0.000 0.303 190 F C 0.562 176.359 175.800 -0.005 0.000 1.154 190 F CA 0.245 58.212 58.000 -0.056 0.000 1.401 190 F CB 0.182 39.145 39.000 -0.062 0.000 1.106 190 F HN 0.207 nan 8.300 nan 0.000 0.568 191 N N -0.793 117.917 118.700 0.017 0.000 2.129 191 N HA 0.116 4.859 4.740 0.004 0.000 0.222 191 N C -0.419 175.086 175.510 -0.009 0.000 1.303 191 N CA -0.379 52.665 53.050 -0.009 0.000 0.897 191 N CB 0.232 38.744 38.487 0.042 0.000 1.093 191 N HN 0.170 nan 8.380 nan 0.000 0.501 192 R N -0.053 120.459 120.500 0.020 0.000 2.750 192 R HA 0.520 4.862 4.340 0.004 0.000 0.281 192 R C -1.582 174.791 176.300 0.122 0.000 0.972 192 R CA -0.807 55.323 56.100 0.050 0.000 0.912 192 R CB 1.133 31.464 30.300 0.051 0.000 1.187 192 R HN -0.193 nan 8.270 nan 0.000 0.464 193 D N 3.225 123.673 120.400 0.079 0.000 2.343 193 D HA 0.152 4.795 4.640 0.004 0.000 0.255 193 D C -0.417 175.955 176.300 0.121 0.000 1.187 193 D CA 0.230 54.264 54.000 0.057 0.000 0.875 193 D CB 0.586 41.377 40.800 -0.015 0.000 1.136 193 D HN 0.401 nan 8.370 nan 0.000 0.469 194 F N -0.835 119.092 119.950 -0.037 0.000 2.522 194 F HA 0.544 5.073 4.527 0.004 0.000 0.324 194 F C 0.043 175.827 175.800 -0.026 0.000 1.077 194 F CA -1.323 56.659 58.000 -0.030 0.000 0.944 194 F CB 1.175 40.155 39.000 -0.033 0.000 1.175 194 F HN -0.016 nan 8.300 nan 0.000 0.468 195 S N 3.541 119.284 115.700 0.072 0.000 2.523 195 S HA 0.429 4.902 4.470 0.004 0.000 0.275 195 S C -2.430 172.237 174.600 0.113 0.000 1.281 195 S CA -1.156 57.040 58.200 -0.007 0.000 1.050 195 S CB 0.409 63.620 63.200 0.019 0.000 0.937 195 S HN 0.534 nan 8.310 nan 0.000 0.492 196 P HA 0.192 nan 4.420 nan 0.000 0.282 196 P C -0.661 176.699 177.300 0.101 0.000 1.274 196 P CA -0.697 62.491 63.100 0.146 0.000 0.770 196 P CB 0.317 32.038 31.700 0.035 0.000 0.867 197 N N 2.602 121.387 118.700 0.142 0.000 2.326 197 N HA -0.050 4.693 4.740 0.004 0.000 0.239 197 N C 0.539 176.083 175.510 0.056 0.000 1.301 197 N CA 0.170 53.274 53.050 0.090 0.000 0.909 197 N CB -0.204 38.346 38.487 0.106 0.000 1.156 197 N HN 0.181 nan 8.380 nan 0.000 0.462 198 D N -0.399 120.014 120.400 0.023 0.000 2.149 198 D HA -0.198 4.444 4.640 0.004 0.000 0.198 198 D C 1.453 177.735 176.300 -0.031 0.000 0.990 198 D CA 1.438 55.434 54.000 -0.008 0.000 0.839 198 D CB -0.083 40.711 40.800 -0.010 0.000 0.948 198 D HN 0.759 nan 8.370 nan 0.000 0.460 199 K N 0.682 121.054 120.400 -0.045 0.000 2.148 199 K HA -0.080 4.242 4.320 0.004 0.000 0.204 199 K C 1.943 178.455 176.600 -0.145 0.000 1.050 199 K CA 0.551 56.738 56.287 -0.167 0.000 0.942 199 K CB 0.083 32.336 32.500 -0.411 0.000 0.724 199 K HN -0.076 nan 8.250 nan 0.000 0.446 200 V N 2.163 122.112 119.914 0.057 0.000 2.255 200 V HA -0.294 3.828 4.120 0.004 0.000 0.247 200 V C 2.352 178.413 176.094 -0.055 0.000 1.051 200 V CA 1.810 64.171 62.300 0.102 0.000 1.018 200 V CB -0.404 31.532 31.823 0.187 0.000 0.641 200 V HN 0.355 nan 8.190 nan 0.000 0.445 201 L N -0.057 121.129 121.223 -0.063 0.000 2.093 201 L HA -0.178 4.164 4.340 0.004 0.000 0.208 201 L C 2.361 179.170 176.870 -0.102 0.000 1.085 201 L CA 2.094 56.868 54.840 -0.110 0.000 0.755 201 L CB -0.822 41.172 42.059 -0.109 0.000 0.904 201 L HN 0.445 nan 8.230 nan 0.000 0.435 202 D N 0.377 120.719 120.400 -0.096 0.000 2.117 202 D HA -0.185 4.458 4.640 0.004 0.000 0.198 202 D C 2.124 178.361 176.300 -0.105 0.000 0.982 202 D CA 0.942 54.897 54.000 -0.075 0.000 0.828 202 D CB 0.164 40.929 40.800 -0.059 0.000 0.967 202 D HN -0.011 nan 8.370 nan 0.000 0.464 203 L N 0.899 121.983 121.223 -0.231 0.000 2.083 203 L HA -0.046 4.296 4.340 0.004 0.000 0.209 203 L C 2.204 178.873 176.870 -0.335 0.000 1.083 203 L CA 1.503 56.071 54.840 -0.454 0.000 0.752 203 L CB -0.807 40.682 42.059 -0.951 0.000 0.899 203 L HN 0.160 nan 8.230 nan 0.000 0.433 204 E N -0.531 119.553 120.200 -0.193 0.000 2.051 204 E HA -0.229 4.124 4.350 0.004 0.000 0.192 204 E C 1.737 178.436 176.600 0.166 0.000 0.991 204 E CA 1.406 57.831 56.400 0.040 0.000 0.799 204 E CB -0.052 29.664 29.700 0.026 0.000 0.748 204 E HN 0.543 nan 8.360 nan 0.000 0.449 205 E N 0.089 120.348 120.200 0.099 0.000 2.502 205 E HA 0.009 4.362 4.350 0.004 0.000 0.194 205 E C 0.640 177.331 176.600 0.152 0.000 1.062 205 E CA 0.012 56.493 56.400 0.135 0.000 0.867 205 E CB 0.236 29.980 29.700 0.074 0.000 0.888 205 E HN 0.161 nan 8.360 nan 0.000 0.510 206 N N -0.714 118.088 118.700 0.170 0.000 2.200 206 N HA -0.019 4.724 4.740 0.004 0.000 0.224 206 N C 0.566 176.257 175.510 0.302 0.000 1.179 206 N CA -0.119 53.035 53.050 0.174 0.000 0.877 206 N CB 0.248 38.783 38.487 0.081 0.000 1.072 206 N HN 0.226 nan 8.380 nan 0.000 0.519 207 W N 2.424 123.867 121.300 0.238 0.000 2.335 207 W HA -0.066 4.597 4.660 0.004 0.000 0.311 207 W C 2.151 178.757 176.519 0.144 0.000 1.213 207 W CA 2.061 59.578 57.345 0.287 0.000 1.274 207 W CB -0.666 28.982 29.460 0.314 0.000 1.148 207 W HN 0.055 nan 8.180 nan 0.000 0.498 208 G N -0.068 108.847 108.800 0.191 0.000 2.422 208 G HA2 -0.290 3.672 3.960 0.004 0.000 0.218 208 G HA3 -0.290 3.672 3.960 0.004 0.000 0.218 208 G C 1.524 176.385 174.900 -0.066 0.000 1.146 208 G CA 1.305 46.386 45.100 -0.032 0.000 0.769 208 G HN 0.262 nan 8.290 nan 0.000 0.547 209 K N -0.047 120.359 120.400 0.011 0.000 2.007 209 K HA 0.148 4.470 4.320 0.004 0.000 0.206 209 K C 2.454 179.032 176.600 -0.037 0.000 1.047 209 K CA 0.773 57.050 56.287 -0.017 0.000 0.937 209 K CB -0.256 32.247 32.500 0.005 0.000 0.718 209 K HN 0.333 nan 8.250 nan 0.000 0.438 210 I N 0.514 121.090 120.570 0.011 0.000 2.163 210 I HA -0.313 3.860 4.170 0.004 0.000 0.243 210 I C 2.031 178.118 176.117 -0.050 0.000 1.085 210 I CA 1.201 62.507 61.300 0.010 0.000 1.347 210 I CB -0.346 37.739 38.000 0.141 0.000 1.044 210 I HN 0.068 nan 8.210 nan 0.000 0.408 211 S N 0.024 115.638 115.700 -0.143 0.000 2.383 211 S HA -0.182 4.290 4.470 0.004 0.000 0.229 211 S C 2.057 176.555 174.600 -0.170 0.000 1.030 211 S CA 1.951 60.009 58.200 -0.237 0.000 1.002 211 S CB -0.400 62.477 63.200 -0.538 0.000 0.829 211 S HN 0.472 nan 8.310 nan 0.000 0.467 212 T N 1.976 116.429 114.554 -0.169 0.000 2.812 212 T HA 0.089 4.442 4.350 0.004 0.000 0.264 212 T C 2.195 176.864 174.700 -0.052 0.000 1.042 212 T CA 1.034 63.047 62.100 -0.145 0.000 1.140 212 T CB -0.431 68.345 68.868 -0.152 0.000 0.870 212 T HN 0.443 nan 8.240 nan 0.000 0.445 213 A N 1.235 124.018 122.820 -0.061 0.000 1.883 213 A HA -0.070 4.252 4.320 0.004 0.000 0.217 213 A C 2.250 179.798 177.584 -0.061 0.000 1.186 213 A CA 1.415 53.416 52.037 -0.061 0.000 0.624 213 A CB -0.896 18.052 19.000 -0.086 0.000 0.822 213 A HN 0.514 nan 8.150 nan 0.000 0.444 214 I N -1.322 119.211 120.570 -0.062 0.000 2.208 214 I HA -0.295 3.877 4.170 0.004 0.000 0.245 214 I C 2.507 178.649 176.117 0.040 0.000 1.097 214 I CA 1.615 62.864 61.300 -0.085 0.000 1.363 214 I CB -0.452 37.529 38.000 -0.031 0.000 1.051 214 I HN 0.571 nan 8.210 nan 0.000 0.413 215 H N 1.418 120.473 119.070 -0.025 0.000 2.472 215 H HA -0.251 4.307 4.556 0.004 0.000 0.295 215 H C 1.256 176.610 175.328 0.044 0.000 1.051 215 H CA 2.154 58.203 56.048 0.001 0.000 1.138 215 H CB -0.383 29.325 29.762 -0.090 0.000 1.404 215 H HN 0.283 nan 8.280 nan 0.000 0.603 216 N N 0.741 119.499 118.700 0.097 0.000 2.441 216 N HA -0.039 4.703 4.740 0.004 0.000 0.225 216 N C -0.776 174.739 175.510 0.010 0.000 1.208 216 N CA 0.049 53.106 53.050 0.012 0.000 0.847 216 N CB 0.052 38.595 38.487 0.093 0.000 1.121 216 N HN 0.225 nan 8.380 nan 0.000 0.479 217 S N 0.153 115.857 115.700 0.007 0.000 2.457 217 S HA 0.212 4.684 4.470 0.004 0.000 0.216 217 S C -0.147 174.456 174.600 0.004 0.000 1.392 217 S CA -0.953 57.218 58.200 -0.048 0.000 1.102 217 S CB 0.817 63.924 63.200 -0.155 0.000 1.114 217 S HN 0.163 nan 8.310 nan 0.000 0.484 218 K N 2.286 122.725 120.400 0.064 0.000 2.489 218 K HA 0.068 4.390 4.320 0.004 0.000 0.278 218 K C 0.753 177.406 176.600 0.089 0.000 1.000 218 K CA 0.682 57.037 56.287 0.113 0.000 1.012 218 K CB -0.061 32.470 32.500 0.051 0.000 0.903 218 K HN 0.513 nan 8.250 nan 0.000 0.485 219 N N 2.043 120.836 118.700 0.155 0.000 2.967 219 N HA -0.186 4.556 4.740 0.004 0.000 0.218 219 N C 0.390 175.962 175.510 0.104 0.000 0.870 219 N CA 2.056 55.176 53.050 0.117 0.000 1.030 219 N CB -1.349 37.168 38.487 0.050 0.000 1.027 219 N HN 0.995 nan 8.380 nan 0.000 0.603 220 G N -2.047 106.765 108.800 0.020 0.000 2.159 220 G HA2 0.128 4.091 3.960 0.004 0.000 0.170 220 G HA3 0.128 4.091 3.960 0.004 0.000 0.170 220 G C 0.015 174.821 174.900 -0.157 0.000 1.007 220 G CA 0.476 45.480 45.100 -0.160 0.000 0.672 220 G HN 1.194 nan 8.290 nan 0.000 0.507 221 A N 1.331 124.086 122.820 -0.109 0.000 2.736 221 A HA 0.730 5.053 4.320 0.004 0.000 0.335 221 A C 0.637 178.158 177.584 -0.106 0.000 1.446 221 A CA -0.463 51.521 52.037 -0.088 0.000 1.028 221 A CB 0.177 19.150 19.000 -0.045 0.000 1.154 221 A HN 0.712 nan 8.150 nan 0.000 0.507 222 L N 2.529 123.670 121.223 -0.137 0.000 2.558 222 L HA 0.000 4.343 4.340 0.004 0.000 0.301 222 L C -1.000 175.819 176.870 -0.085 0.000 1.267 222 L CA -0.513 54.251 54.840 -0.127 0.000 0.854 222 L CB -0.326 41.650 42.059 -0.139 0.000 1.103 222 L HN 0.429 nan 8.230 nan 0.000 0.522 223 P HA -0.135 nan 4.420 nan 0.000 0.216 223 P C -0.755 176.516 177.300 -0.047 0.000 1.150 223 P CA 1.505 64.576 63.100 -0.048 0.000 0.843 223 P CB 0.159 31.836 31.700 -0.037 0.000 0.787 224 K N -3.055 117.310 120.400 -0.057 0.000 2.557 224 K HA 0.409 4.732 4.320 0.004 0.000 0.261 224 K C -3.144 173.413 176.600 -0.072 0.000 0.932 224 K CA -2.149 54.105 56.287 -0.055 0.000 0.829 224 K CB 0.778 33.251 32.500 -0.045 0.000 1.358 224 K HN -0.322 nan 8.250 nan 0.000 0.430 225 P HA -0.104 nan 4.420 nan 0.000 0.267 225 P C -0.873 176.360 177.300 -0.112 0.000 1.175 225 P CA 0.049 63.093 63.100 -0.094 0.000 0.763 225 P CB 0.427 32.082 31.700 -0.073 0.000 0.795 226 L N 2.080 123.205 121.223 -0.163 0.000 2.325 226 L HA 0.281 4.624 4.340 0.004 0.000 0.281 226 L C 0.582 177.326 176.870 -0.210 0.000 1.004 226 L CA -0.453 54.276 54.840 -0.184 0.000 0.823 226 L CB 1.420 43.333 42.059 -0.242 0.000 1.236 226 L HN 0.318 nan 8.230 nan 0.000 0.415 227 E N 3.186 123.302 120.200 -0.139 0.000 2.130 227 E HA 0.443 4.795 4.350 0.004 0.000 0.284 227 E C -0.843 175.697 176.600 -0.100 0.000 1.018 227 E CA -0.318 56.019 56.400 -0.105 0.000 0.817 227 E CB 0.864 30.531 29.700 -0.056 0.000 1.078 227 E HN 0.266 nan 8.360 nan 0.000 0.396 228 L N 2.701 123.869 121.223 -0.092 0.000 2.307 228 L HA 0.589 4.932 4.340 0.004 0.000 0.252 228 L C -0.704 176.218 176.870 0.087 0.000 1.191 228 L CA -0.730 54.095 54.840 -0.024 0.000 1.206 228 L CB 0.887 42.901 42.059 -0.076 0.000 1.687 228 L HN 0.330 nan 8.230 nan 0.000 0.520 229 K N 0.117 120.605 120.400 0.146 0.000 2.502 229 K HA 0.424 4.747 4.320 0.004 0.000 0.257 229 K C -1.112 175.544 176.600 0.094 0.000 0.938 229 K CA -0.790 55.566 56.287 0.114 0.000 0.819 229 K CB 2.041 34.559 32.500 0.031 0.000 1.333 229 K HN 0.435 nan 8.250 nan 0.000 0.434 230 N N 0.273 118.987 118.700 0.022 0.000 2.405 230 N HA 0.138 4.881 4.740 0.004 0.000 0.269 230 N C 0.876 176.329 175.510 -0.095 0.000 1.249 230 N CA 0.098 53.076 53.050 -0.120 0.000 0.974 230 N CB 0.891 39.295 38.487 -0.138 0.000 1.204 230 N HN 0.698 nan 8.380 nan 0.000 0.565 231 A N 0.508 123.270 122.820 -0.097 0.000 1.908 231 A HA -0.201 4.121 4.320 0.004 0.000 0.218 231 A C 1.259 178.840 177.584 -0.004 0.000 1.181 231 A CA 2.038 54.069 52.037 -0.011 0.000 0.627 231 A CB -0.606 18.430 19.000 0.059 0.000 0.818 231 A HN 0.801 nan 8.150 nan 0.000 0.445 232 D N -1.547 118.843 120.400 -0.018 0.000 2.371 232 D HA 0.219 4.861 4.640 0.004 0.000 0.234 232 D C 1.163 177.460 176.300 -0.006 0.000 1.049 232 D CA 1.054 55.048 54.000 -0.009 0.000 0.907 232 D CB -0.784 40.007 40.800 -0.015 0.000 0.891 232 D HN 0.864 nan 8.370 nan 0.000 0.531 233 G N 0.081 108.877 108.800 -0.006 0.000 2.199 233 G HA2 -0.300 3.662 3.960 0.004 0.000 0.254 233 G HA3 -0.300 3.662 3.960 0.004 0.000 0.254 233 G C 0.566 175.469 174.900 0.005 0.000 0.982 233 G CA 0.634 45.734 45.100 -0.001 0.000 0.632 233 G HN 0.768 nan 8.290 nan 0.000 0.529 234 T N -1.413 113.145 114.554 0.006 0.000 2.828 234 T HA 0.537 4.890 4.350 0.004 0.000 0.290 234 T C 0.350 175.074 174.700 0.041 0.000 1.019 234 T CA 0.267 62.377 62.100 0.017 0.000 1.031 234 T CB 1.921 70.796 68.868 0.010 0.000 1.001 234 T HN 0.521 nan 8.240 nan 0.000 0.531 235 K N 0.466 120.898 120.400 0.052 0.000 2.368 235 K HA 0.254 4.577 4.320 0.004 0.000 0.282 235 K C -1.110 175.587 176.600 0.160 0.000 1.035 235 K CA -0.658 55.677 56.287 0.080 0.000 0.973 235 K CB 0.361 32.891 32.500 0.050 0.000 0.957 235 K HN 0.667 nan 8.250 nan 0.000 0.474 236 W N 6.489 127.765 121.300 -0.040 0.000 2.666 236 W HA 0.473 5.136 4.660 0.004 0.000 0.334 236 W C -1.521 174.977 176.519 -0.035 0.000 1.051 236 W CA -1.312 56.008 57.345 -0.041 0.000 1.224 236 W CB 0.673 30.097 29.460 -0.060 0.000 1.405 236 W HN 0.402 nan 8.180 nan 0.000 0.513 237 I N 6.909 127.489 120.570 0.016 0.000 2.466 237 I HA 0.149 4.322 4.170 0.004 0.000 0.279 237 I C -0.421 175.471 176.117 -0.374 0.000 1.033 237 I CA -0.928 60.252 61.300 -0.200 0.000 1.123 237 I CB 1.204 39.178 38.000 -0.045 0.000 1.237 237 I HN -0.042 nan 8.210 nan 0.000 0.460 238 V N 6.863 126.397 119.914 -0.634 0.000 2.607 238 V HA 0.195 4.318 4.120 0.004 0.000 0.289 238 V C 0.485 176.422 176.094 -0.263 0.000 1.053 238 V CA -0.153 61.827 62.300 -0.533 0.000 0.996 238 V CB 2.071 33.445 31.823 -0.748 0.000 0.995 238 V HN 0.576 nan 8.190 nan 0.000 0.476 239 L N 3.022 124.147 121.223 -0.163 0.000 2.678 239 L HA 0.399 4.742 4.340 0.004 0.000 0.211 239 L C 1.027 177.831 176.870 -0.111 0.000 1.043 239 L CA 0.994 55.765 54.840 -0.114 0.000 0.881 239 L CB -0.094 41.925 42.059 -0.066 0.000 1.361 239 L HN 0.485 nan 8.230 nan 0.000 0.484 240 R N -0.424 120.022 120.500 -0.090 0.000 2.474 240 R HA 0.289 4.632 4.340 0.004 0.000 0.295 240 R C 0.952 177.183 176.300 -0.116 0.000 0.980 240 R CA -0.028 56.014 56.100 -0.098 0.000 0.934 240 R CB 2.359 32.629 30.300 -0.049 0.000 1.101 240 R HN -0.028 nan 8.270 nan 0.000 0.469 241 V N 1.908 121.704 119.914 -0.196 0.000 2.759 241 V HA -0.178 3.944 4.120 0.004 0.000 0.256 241 V C 1.089 177.145 176.094 -0.063 0.000 1.080 241 V CA 2.445 64.630 62.300 -0.191 0.000 1.101 241 V CB -0.445 31.130 31.823 -0.414 0.000 0.698 241 V HN 0.909 nan 8.190 nan 0.000 0.477 242 D N -1.345 119.039 120.400 -0.027 0.000 2.352 242 D HA -0.075 4.568 4.640 0.004 0.000 0.232 242 D C 1.668 178.015 176.300 0.079 0.000 1.055 242 D CA 0.757 54.785 54.000 0.046 0.000 0.891 242 D CB -0.054 40.780 40.800 0.056 0.000 0.897 242 D HN 0.616 nan 8.370 nan 0.000 0.529 243 E N -0.474 119.774 120.200 0.080 0.000 2.201 243 E HA 0.160 4.512 4.350 0.004 0.000 0.193 243 E C 1.218 177.999 176.600 0.302 0.000 0.957 243 E CA 0.164 56.668 56.400 0.174 0.000 0.858 243 E CB 0.373 30.156 29.700 0.139 0.000 0.816 243 E HN 0.350 nan 8.360 nan 0.000 0.475 244 I N 0.672 121.354 120.570 0.186 0.000 3.936 244 I HA 0.055 4.227 4.170 0.004 0.000 0.330 244 I C 1.591 177.835 176.117 0.211 0.000 1.509 244 I CA 0.071 61.524 61.300 0.255 0.000 1.126 244 I CB 0.249 38.242 38.000 -0.011 0.000 1.115 244 I HN -0.138 nan 8.210 nan 0.000 0.424 245 K N 1.853 122.351 120.400 0.163 0.000 2.044 245 K HA 0.062 4.385 4.320 0.004 0.000 0.204 245 K C -0.753 175.947 176.600 0.167 0.000 1.049 245 K CA 1.140 57.513 56.287 0.144 0.000 0.945 245 K CB -0.824 31.745 32.500 0.114 0.000 0.724 245 K HN 0.186 nan 8.250 nan 0.000 0.440 246 P HA -0.211 nan 4.420 nan 0.000 0.214 246 P C 0.319 177.746 177.300 0.212 0.000 1.169 246 P CA 1.657 64.855 63.100 0.163 0.000 0.908 246 P CB -0.240 31.551 31.700 0.152 0.000 0.791 247 D N -0.602 119.970 120.400 0.286 0.000 2.309 247 D HA -0.034 4.608 4.640 0.004 0.000 0.212 247 D C 0.633 177.212 176.300 0.464 0.000 0.968 247 D CA 0.580 54.820 54.000 0.399 0.000 0.882 247 D CB -0.313 40.735 40.800 0.414 0.000 0.918 247 D HN 0.110 nan 8.370 nan 0.000 0.503 248 V N 0.578 120.684 119.914 0.319 0.000 2.432 248 V HA 0.427 4.550 4.120 0.004 0.000 0.275 248 V C 1.421 177.561 176.094 0.077 0.000 1.043 248 V CA -0.130 62.283 62.300 0.188 0.000 0.925 248 V CB 1.619 33.539 31.823 0.162 0.000 0.985 248 V HN 0.097 nan 8.190 nan 0.000 0.466 249 G N 4.708 113.486 108.800 -0.038 0.000 2.599 249 G HA2 0.276 4.238 3.960 0.004 0.000 0.210 249 G HA3 0.276 4.238 3.960 0.004 0.000 0.210 249 G C 0.138 175.030 174.900 -0.014 0.000 1.177 249 G CA 0.113 45.197 45.100 -0.026 0.000 0.835 249 G HN 0.471 nan 8.290 nan 0.000 0.575 250 L N 0.068 121.283 121.223 -0.013 0.000 2.354 250 L HA 0.574 4.917 4.340 0.004 0.000 0.264 250 L C -0.786 176.216 176.870 0.220 0.000 1.008 250 L CA -0.697 54.206 54.840 0.105 0.000 0.819 250 L CB 2.665 44.813 42.059 0.149 0.000 1.339 250 L HN -0.046 nan 8.230 nan 0.000 0.420 251 L N 1.512 122.805 121.223 0.116 0.000 2.325 251 L HA 0.431 4.773 4.340 0.004 0.000 0.278 251 L C -0.095 176.626 176.870 -0.249 0.000 1.023 251 L CA -0.619 54.169 54.840 -0.087 0.000 0.811 251 L CB 1.876 43.887 42.059 -0.081 0.000 1.249 251 L HN 0.658 nan 8.230 nan 0.000 0.431 252 N N 1.375 119.500 118.700 -0.958 0.000 2.371 252 N HA -0.054 4.688 4.740 0.004 0.000 0.243 252 N C -0.792 174.465 175.510 -0.421 0.000 1.287 252 N CA 0.114 52.510 53.050 -1.090 0.000 0.911 252 N CB 0.382 37.886 38.487 -1.638 0.000 1.142 252 N HN 0.303 nan 8.380 nan 0.000 0.451 253 Y N 1.485 121.600 120.300 -0.308 0.000 2.442 253 Y HA 0.333 4.886 4.550 0.004 0.000 0.330 253 Y C -0.612 175.140 175.900 -0.246 0.000 1.129 253 Y CA -0.115 57.865 58.100 -0.199 0.000 1.365 253 Y CB 0.414 38.799 38.460 -0.124 0.000 1.233 253 Y HN 0.184 nan 8.280 nan 0.000 0.529 254 V N 6.800 126.092 119.914 -1.038 0.000 2.398 254 V HA 0.120 4.243 4.120 0.004 0.000 0.282 254 V C -0.296 175.171 176.094 -1.046 0.000 1.014 254 V CA -1.422 60.299 62.300 -0.965 0.000 0.838 254 V CB 0.854 31.974 31.823 -1.172 0.000 1.018 254 V HN 0.828 nan 8.190 nan 0.000 0.432 255 N N 3.753 122.007 118.700 -0.745 0.000 2.217 255 N HA 0.320 5.063 4.740 0.004 0.000 0.268 255 N C 0.534 175.987 175.510 -0.095 0.000 1.290 255 N CA 2.319 55.195 53.050 -0.291 0.000 0.831 255 N CB 0.617 39.113 38.487 0.016 0.000 1.057 255 N HN 1.202 nan 8.380 nan 0.000 0.481 256 G N 1.270 110.083 108.800 0.022 0.000 2.342 256 G HA2 -0.020 3.942 3.960 0.004 0.000 0.220 256 G HA3 -0.020 3.942 3.960 0.004 0.000 0.220 256 G C -0.879 174.054 174.900 0.055 0.000 1.243 256 G CA -0.195 44.953 45.100 0.081 0.000 1.083 256 G HN 0.837 nan 8.290 nan 0.000 0.500 257 T N -0.852 113.680 114.554 -0.036 0.000 2.779 257 T HA 0.603 4.956 4.350 0.004 0.000 0.280 257 T C 0.331 174.829 174.700 -0.336 0.000 0.987 257 T CA 0.546 62.565 62.100 -0.135 0.000 0.966 257 T CB -0.044 68.769 68.868 -0.091 0.000 0.933 257 T HN 2.098 nan 8.240 nan 0.000 0.442 258 c N 4.309 122.670 118.600 -0.398 0.000 2.719 258 c HA 0.629 5.201 4.570 0.004 0.000 0.327 258 c C 0.453 174.385 174.090 -0.263 0.000 1.238 258 c CA -0.872 55.188 56.329 -0.449 0.000 1.727 258 c CB 0.915 43.105 42.510 -0.534 0.000 2.256 258 c HN 1.010 nan 8.230 nan 0.000 0.489 259 Q N 1.658 121.307 119.800 -0.252 0.000 2.348 259 Q HA 0.243 4.585 4.340 0.004 0.000 0.280 259 Q C 1.404 177.119 176.000 -0.475 0.000 1.239 259 Q CA 0.636 56.197 55.803 -0.404 0.000 0.967 259 Q CB 0.513 28.867 28.738 -0.640 0.000 1.307 259 Q HN 0.986 nan 8.270 nan 0.000 0.441 260 A N 3.365 126.017 122.820 -0.280 0.000 1.940 260 A HA -0.210 4.113 4.320 0.004 0.000 0.221 260 A C 1.136 178.562 177.584 -0.264 0.000 1.190 260 A CA 2.117 54.028 52.037 -0.210 0.000 0.647 260 A CB -0.704 18.215 19.000 -0.134 0.000 0.821 260 A HN 0.786 nan 8.150 nan 0.000 0.457 261 T N 0.000 114.368 114.554 -0.311 0.000 3.816 261 T HA 0.000 4.353 4.350 0.004 0.000 0.228 261 T CA 0.000 61.932 62.100 -0.281 0.000 1.349 261 T CB 0.000 68.773 68.868 -0.159 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658