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 3h5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE INTITYDAGN TTINKYATFM ESLRNEAKDP SLQcYGIPML PNNSSTIKYL DATA SEQUENCE LVKLQGASQK TITLMLRRNN LYVMGYSDPF NGNcRYHIFN DITGTERTNV DATA SEQUENCE ENTLcSSSSS RDAKPINYNS LYSTLEKKAE VNSRSQVQLG IQILSSDIGK DATA SEQUENCE ISGQSSFTDK TEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKI DATA SEQUENCE LDLEENWGKI STAIHDATNG ALPKPLELKN ADGTKWIVLR VDEIKPDMGL DATA SEQUENCE LNYVNGTcQT 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 0.000 176.156 176.117 0.065 0.000 1.063 1 I CA 0.000 61.343 61.300 0.072 0.000 1.566 1 I CB 0.000 38.062 38.000 0.103 0.000 1.214 2 N N 3.708 122.448 118.700 0.068 0.000 2.430 2 N HA 0.575 5.315 4.740 -0.000 0.000 0.298 2 N C -1.271 174.288 175.510 0.082 0.000 1.130 2 N CA -0.456 52.634 53.050 0.066 0.000 0.894 2 N CB 2.112 40.633 38.487 0.057 0.000 1.209 2 N HN 0.463 nan 8.380 nan 0.000 0.503 3 T N 1.248 115.851 114.554 0.083 0.000 2.792 3 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 3 T C 0.363 175.132 174.700 0.114 0.000 0.990 3 T CA -0.410 61.749 62.100 0.099 0.000 0.960 3 T CB 0.624 69.545 68.868 0.088 0.000 0.939 3 T HN 0.240 nan 8.240 nan 0.000 0.439 4 I N 3.516 124.177 120.570 0.151 0.000 2.359 4 I HA 0.408 4.577 4.170 -0.000 0.000 0.294 4 I C 0.894 177.144 176.117 0.221 0.000 0.987 4 I CA -0.615 60.808 61.300 0.204 0.000 1.225 4 I CB 1.578 39.733 38.000 0.258 0.000 1.366 4 I HN 0.620 nan 8.210 nan 0.000 0.466 5 T N 2.534 117.197 114.554 0.182 0.000 2.888 5 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 5 T C -1.031 173.698 174.700 0.048 0.000 1.017 5 T CA -0.737 61.424 62.100 0.102 0.000 1.022 5 T CB 1.663 70.571 68.868 0.065 0.000 1.013 5 T HN 0.453 nan 8.240 nan 0.000 0.465 6 Y N 1.380 121.518 120.300 -0.270 0.000 2.358 6 Y HA 0.427 4.977 4.550 -0.000 0.000 0.324 6 Y C -1.659 174.101 175.900 -0.234 0.000 1.123 6 Y CA -1.331 56.505 58.100 -0.441 0.000 1.067 6 Y CB 1.867 39.566 38.460 -1.270 0.000 1.230 6 Y HN 0.837 nan 8.280 nan 0.000 0.429 7 D N 4.602 124.570 120.400 -0.719 0.000 2.428 7 D HA 0.427 5.067 4.640 -0.000 0.000 0.221 7 D C 0.502 176.331 176.300 -0.785 0.000 1.123 7 D CA 0.389 54.068 54.000 -0.535 0.000 0.869 7 D CB 1.444 42.063 40.800 -0.301 0.000 1.032 7 D HN 0.701 nan 8.370 nan 0.000 0.506 8 A N 2.863 125.368 122.820 -0.525 0.000 2.167 8 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 8 A C 1.893 179.380 177.584 -0.161 0.000 1.151 8 A CA 0.937 52.806 52.037 -0.280 0.000 0.735 8 A CB -0.066 18.925 19.000 -0.015 0.000 0.802 8 A HN 0.579 nan 8.150 nan 0.000 0.467 9 G N -1.019 107.688 108.800 -0.155 0.000 2.623 9 G HA2 0.053 4.012 3.960 -0.000 0.000 0.214 9 G HA3 0.053 4.012 3.960 -0.000 0.000 0.214 9 G C 0.413 175.267 174.900 -0.076 0.000 1.138 9 G CA 0.415 45.457 45.100 -0.096 0.000 0.794 9 G HN 0.415 nan 8.290 nan 0.000 0.535 10 N N -0.533 118.109 118.700 -0.096 0.000 2.621 10 N HA 0.339 5.079 4.740 -0.000 0.000 0.271 10 N C -1.479 174.005 175.510 -0.044 0.000 1.181 10 N CA -0.144 52.876 53.050 -0.051 0.000 0.805 10 N CB 1.422 39.880 38.487 -0.047 0.000 1.351 10 N HN -0.019 nan 8.380 nan 0.000 0.539 11 T N 0.204 114.782 114.554 0.040 0.000 2.711 11 T HA 0.742 5.092 4.350 -0.000 0.000 0.302 11 T C -1.369 173.490 174.700 0.264 0.000 1.373 11 T CA -0.149 62.028 62.100 0.128 0.000 1.000 11 T CB 1.073 70.016 68.868 0.125 0.000 1.483 11 T HN 0.513 nan 8.240 nan 0.000 0.499 12 T N -0.830 113.882 114.554 0.264 0.000 2.816 12 T HA 0.539 4.889 4.350 -0.000 0.000 0.299 12 T C 1.354 175.756 174.700 -0.496 0.000 1.230 12 T CA -0.777 61.336 62.100 0.021 0.000 1.007 12 T CB 0.675 69.531 68.868 -0.019 0.000 1.289 12 T HN 0.467 nan 8.240 nan 0.000 0.508 13 I N 0.995 120.948 120.570 -1.029 0.000 2.151 13 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 13 I C 2.254 178.167 176.117 -0.341 0.000 1.080 13 I CA 1.506 62.160 61.300 -1.076 0.000 1.339 13 I CB -0.441 37.189 38.000 -0.617 0.000 1.039 13 I HN 0.616 nan 8.210 nan 0.000 0.409 14 N N 0.933 119.521 118.700 -0.187 0.000 2.244 14 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 14 N C 1.701 177.230 175.510 0.032 0.000 1.016 14 N CA 1.079 54.096 53.050 -0.055 0.000 0.866 14 N CB -0.186 38.277 38.487 -0.040 0.000 0.980 14 N HN 0.368 nan 8.380 nan 0.000 0.430 15 K N -0.452 119.998 120.400 0.083 0.000 2.097 15 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 15 K C 1.777 178.595 176.600 0.363 0.000 1.050 15 K CA 0.758 57.178 56.287 0.222 0.000 0.938 15 K CB -0.184 32.471 32.500 0.259 0.000 0.718 15 K HN 0.194 nan 8.250 nan 0.000 0.442 16 Y N 1.390 121.825 120.300 0.225 0.000 2.242 16 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 16 Y C 2.148 178.099 175.900 0.086 0.000 1.137 16 Y CA 1.135 59.338 58.100 0.171 0.000 1.181 16 Y CB -0.310 38.338 38.460 0.314 0.000 0.989 16 Y HN 0.031 nan 8.280 nan 0.000 0.527 17 A N -0.592 122.272 122.820 0.074 0.000 1.883 17 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 17 A C 2.243 179.788 177.584 -0.064 0.000 1.186 17 A CA 2.484 54.499 52.037 -0.037 0.000 0.624 17 A CB -1.392 17.608 19.000 0.001 0.000 0.822 17 A HN 0.496 nan 8.150 nan 0.000 0.444 18 T N -0.731 113.833 114.554 0.016 0.000 2.746 18 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 18 T C 1.604 176.331 174.700 0.043 0.000 1.039 18 T CA 1.522 63.644 62.100 0.037 0.000 1.142 18 T CB -0.404 68.515 68.868 0.085 0.000 0.866 18 T HN 0.494 nan 8.240 nan 0.000 0.444 19 F N 2.069 121.944 119.950 -0.126 0.000 2.095 19 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 19 F C 2.105 177.743 175.800 -0.270 0.000 1.104 19 F CA 1.233 59.113 58.000 -0.200 0.000 1.232 19 F CB -0.536 38.216 39.000 -0.414 0.000 0.987 19 F HN 0.001 nan 8.300 nan 0.000 0.475 20 M N 0.386 119.621 119.600 -0.609 0.000 2.080 20 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 20 M C 2.130 178.216 176.300 -0.356 0.000 1.068 20 M CA 1.775 56.696 55.300 -0.631 0.000 1.109 20 M CB -1.352 30.928 32.600 -0.534 0.000 1.342 20 M HN 0.286 nan 8.290 nan 0.000 0.405 21 E N -0.309 119.764 120.200 -0.212 0.000 2.077 21 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 21 E C 2.129 178.665 176.600 -0.106 0.000 0.989 21 E CA 1.611 57.939 56.400 -0.121 0.000 0.800 21 E CB -0.059 29.602 29.700 -0.065 0.000 0.746 21 E HN 0.398 nan 8.360 nan 0.000 0.452 22 S N 0.939 116.583 115.700 -0.094 0.000 2.356 22 S HA -0.150 4.319 4.470 -0.000 0.000 0.223 22 S C 1.894 176.443 174.600 -0.084 0.000 1.032 22 S CA 0.772 58.946 58.200 -0.043 0.000 1.005 22 S CB -0.229 62.994 63.200 0.039 0.000 0.867 22 S HN 0.139 nan 8.310 nan 0.000 0.449 23 L N 2.112 123.209 121.223 -0.211 0.000 2.046 23 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 23 L C 2.196 178.976 176.870 -0.149 0.000 1.077 23 L CA 1.688 56.393 54.840 -0.225 0.000 0.747 23 L CB -0.601 41.168 42.059 -0.484 0.000 0.896 23 L HN 0.125 nan 8.230 nan 0.000 0.432 24 R N -0.543 119.862 120.500 -0.159 0.000 2.091 24 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 24 R C 2.004 178.275 176.300 -0.047 0.000 1.136 24 R CA 1.539 57.583 56.100 -0.094 0.000 0.959 24 R CB -0.514 29.731 30.300 -0.090 0.000 0.856 24 R HN 0.459 nan 8.270 nan 0.000 0.437 25 N N 0.493 119.166 118.700 -0.044 0.000 2.244 25 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 25 N C 1.479 176.985 175.510 -0.006 0.000 1.016 25 N CA 1.039 54.079 53.050 -0.018 0.000 0.866 25 N CB -0.047 38.432 38.487 -0.014 0.000 0.980 25 N HN 0.256 nan 8.380 nan 0.000 0.430 26 E N 0.600 120.795 120.200 -0.008 0.000 2.158 26 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 26 E C 1.801 178.408 176.600 0.010 0.000 0.982 26 E CA 0.509 56.914 56.400 0.008 0.000 0.823 26 E CB -0.133 29.579 29.700 0.019 0.000 0.766 26 E HN 0.307 nan 8.360 nan 0.000 0.468 27 A N 2.371 125.192 122.820 0.002 0.000 1.897 27 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 27 A C 1.412 179.012 177.584 0.028 0.000 1.181 27 A CA 0.694 52.742 52.037 0.017 0.000 0.620 27 A CB -0.476 18.529 19.000 0.009 0.000 0.821 27 A HN 0.234 nan 8.150 nan 0.000 0.443 28 K N 1.056 121.471 120.400 0.024 0.000 2.380 28 K HA 0.045 4.365 4.320 -0.000 0.000 0.267 28 K C -0.784 175.834 176.600 0.030 0.000 0.990 28 K CA -0.208 56.101 56.287 0.037 0.000 0.946 28 K CB 0.403 32.921 32.500 0.030 0.000 0.937 28 K HN 0.209 nan 8.250 nan 0.000 0.491 29 D N 2.928 123.352 120.400 0.040 0.000 2.390 29 D HA 0.029 4.669 4.640 -0.000 0.000 0.249 29 D C -1.298 175.018 176.300 0.026 0.000 1.144 29 D CA -1.962 52.055 54.000 0.029 0.000 0.880 29 D CB 1.193 42.022 40.800 0.047 0.000 1.182 29 D HN 0.397 nan 8.370 nan 0.000 0.451 30 P HA -0.105 nan 4.420 nan 0.000 0.225 30 P C 0.857 178.166 177.300 0.015 0.000 1.148 30 P CA 0.763 63.871 63.100 0.013 0.000 0.779 30 P CB 0.259 31.963 31.700 0.007 0.000 0.780 31 S N -2.083 113.629 115.700 0.019 0.000 2.540 31 S HA 0.189 4.658 4.470 -0.000 0.000 0.222 31 S C 0.626 175.242 174.600 0.027 0.000 1.008 31 S CA -0.400 57.811 58.200 0.019 0.000 0.939 31 S CB -0.479 62.731 63.200 0.016 0.000 0.865 31 S HN -0.010 nan 8.310 nan 0.000 0.499 32 L N 3.006 124.254 121.223 0.043 0.000 2.307 32 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 32 L C -0.379 176.517 176.870 0.044 0.000 1.023 32 L CA -0.491 54.383 54.840 0.056 0.000 0.810 32 L CB 1.434 43.556 42.059 0.105 0.000 1.231 32 L HN 0.416 nan 8.230 nan 0.000 0.423 33 Q N 2.468 122.284 119.800 0.027 0.000 2.522 33 Q HA 0.609 4.948 4.340 -0.000 0.000 0.285 33 Q C -1.877 174.122 176.000 -0.003 0.000 0.982 33 Q CA -0.903 54.913 55.803 0.021 0.000 0.805 33 Q CB 2.245 30.990 28.738 0.011 0.000 1.457 33 Q HN 0.542 nan 8.270 nan 0.000 0.394 34 c N 1.429 120.041 118.600 0.021 0.000 2.431 34 c HA 0.515 5.085 4.570 -0.000 0.000 0.321 34 c C -0.825 173.322 174.090 0.095 0.000 1.202 34 c CA -0.357 55.968 56.329 -0.007 0.000 1.398 34 c CB -0.757 41.801 42.510 0.081 0.000 2.047 34 c HN 0.980 nan 8.230 nan 0.000 0.465 35 Y N 1.366 121.652 120.300 -0.024 0.000 3.491 35 Y HA -0.225 4.325 4.550 -0.000 0.000 0.215 35 Y C 1.567 177.468 175.900 0.002 0.000 1.219 35 Y CA 1.895 59.987 58.100 -0.013 0.000 1.485 35 Y CB -1.583 36.869 38.460 -0.012 0.000 1.450 35 Y HN 1.445 nan 8.280 nan 0.000 0.603 36 G N -0.607 108.225 108.800 0.054 0.000 2.168 36 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 36 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 36 G C 0.087 175.024 174.900 0.062 0.000 0.977 36 G CA 0.218 45.347 45.100 0.049 0.000 0.659 36 G HN 0.562 nan 8.290 nan 0.000 0.533 37 I N 2.430 123.048 120.570 0.080 0.000 2.321 37 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 37 I C -1.820 174.332 176.117 0.059 0.000 0.998 37 I CA -2.610 58.734 61.300 0.074 0.000 1.227 37 I CB 1.664 39.719 38.000 0.091 0.000 1.368 37 I HN -0.144 nan 8.210 nan 0.000 0.466 38 P HA 0.107 nan 4.420 nan 0.000 0.269 38 P C -0.845 176.493 177.300 0.063 0.000 1.215 38 P CA -0.293 62.836 63.100 0.047 0.000 0.780 38 P CB 0.889 32.611 31.700 0.037 0.000 0.898 39 M N 2.502 122.144 119.600 0.070 0.000 2.535 39 M HA 0.351 4.830 4.480 -0.000 0.000 0.314 39 M C -0.827 175.545 176.300 0.120 0.000 1.153 39 M CA -1.140 54.214 55.300 0.089 0.000 0.924 39 M CB 1.263 33.909 32.600 0.077 0.000 1.710 39 M HN 0.124 nan 8.290 nan 0.000 0.451 40 L N 4.716 126.031 121.223 0.154 0.000 2.464 40 L HA 0.378 4.717 4.340 -0.000 0.000 0.264 40 L C -1.995 174.972 176.870 0.162 0.000 1.199 40 L CA -1.713 53.221 54.840 0.157 0.000 0.818 40 L CB 0.068 42.252 42.059 0.209 0.000 1.102 40 L HN 0.537 nan 8.230 nan 0.000 0.473 41 P HA 0.082 nan 4.420 nan 0.000 0.276 41 P C -1.157 175.912 177.300 -0.384 0.000 1.261 41 P CA -0.617 62.426 63.100 -0.094 0.000 0.800 41 P CB 0.348 31.987 31.700 -0.101 0.000 1.066 42 N N 0.769 118.969 118.700 -0.833 0.000 2.263 42 N HA -0.077 4.663 4.740 -0.000 0.000 0.239 42 N C 0.708 175.957 175.510 -0.436 0.000 1.317 42 N CA -0.106 52.312 53.050 -1.053 0.000 0.909 42 N CB -0.814 37.050 38.487 -1.037 0.000 1.171 42 N HN 0.344 nan 8.380 nan 0.000 0.492 43 N N -2.226 116.287 118.700 -0.311 0.000 2.449 43 N HA -0.055 4.685 4.740 -0.000 0.000 0.191 43 N C -0.370 175.040 175.510 -0.167 0.000 1.161 43 N CA 0.132 53.071 53.050 -0.186 0.000 0.863 43 N CB -0.466 37.952 38.487 -0.115 0.000 0.980 43 N HN 0.547 nan 8.380 nan 0.000 0.458 44 S N -1.732 113.860 115.700 -0.179 0.000 2.663 44 S HA 0.188 4.657 4.470 -0.000 0.000 0.243 44 S C 0.299 174.821 174.600 -0.130 0.000 1.009 44 S CA -0.649 57.471 58.200 -0.135 0.000 0.988 44 S CB -0.584 62.553 63.200 -0.105 0.000 0.896 44 S HN 0.327 nan 8.310 nan 0.000 0.502 45 S N 1.741 117.350 115.700 -0.152 0.000 2.584 45 S HA 0.183 4.653 4.470 -0.000 0.000 0.270 45 S C 1.524 176.056 174.600 -0.112 0.000 1.346 45 S CA 0.222 58.347 58.200 -0.124 0.000 1.018 45 S CB 0.560 63.686 63.200 -0.124 0.000 0.899 45 S HN 0.495 nan 8.310 nan 0.000 0.542 46 T N -0.556 113.949 114.554 -0.080 0.000 2.821 46 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 46 T C 0.768 175.426 174.700 -0.071 0.000 1.046 46 T CA 0.572 62.634 62.100 -0.064 0.000 1.139 46 T CB -0.483 68.361 68.868 -0.040 0.000 0.871 46 T HN 0.569 nan 8.240 nan 0.000 0.454 47 I N 2.043 122.567 120.570 -0.077 0.000 2.330 47 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 47 I C 0.873 176.895 176.117 -0.159 0.000 1.025 47 I CA -0.735 60.517 61.300 -0.079 0.000 1.197 47 I CB 1.356 39.338 38.000 -0.031 0.000 1.358 47 I HN 0.128 nan 8.210 nan 0.000 0.467 48 K N 4.817 125.028 120.400 -0.315 0.000 2.243 48 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 48 K C -0.430 175.774 176.600 -0.659 0.000 1.051 48 K CA 1.146 57.049 56.287 -0.639 0.000 0.970 48 K CB 0.364 32.179 32.500 -1.142 0.000 0.755 48 K HN 0.400 nan 8.250 nan 0.000 0.465 49 Y N -0.894 119.422 120.300 0.026 0.000 2.665 49 Y HA 0.500 5.050 4.550 -0.000 0.000 0.336 49 Y C -0.520 175.406 175.900 0.043 0.000 1.085 49 Y CA -1.577 56.547 58.100 0.041 0.000 1.096 49 Y CB 1.267 39.753 38.460 0.043 0.000 1.301 49 Y HN -0.286 nan 8.280 nan 0.000 0.493 50 L N 1.923 123.293 121.223 0.245 0.000 2.465 50 L HA 0.624 4.963 4.340 -0.000 0.000 0.257 50 L C -2.183 174.778 176.870 0.151 0.000 0.988 50 L CA -0.758 54.177 54.840 0.158 0.000 0.827 50 L CB 2.195 44.323 42.059 0.115 0.000 1.397 50 L HN 0.690 nan 8.230 nan 0.000 0.410 51 L N 3.331 124.633 121.223 0.131 0.000 2.334 51 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 51 L C -0.677 176.282 176.870 0.149 0.000 1.014 51 L CA -0.946 53.973 54.840 0.131 0.000 0.815 51 L CB 2.074 44.200 42.059 0.112 0.000 1.268 51 L HN 0.346 nan 8.230 nan 0.000 0.428 52 V N 3.000 123.015 119.914 0.168 0.000 2.376 52 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 52 V C -0.101 176.101 176.094 0.180 0.000 1.015 52 V CA -0.735 61.693 62.300 0.213 0.000 0.834 52 V CB 1.646 33.630 31.823 0.269 0.000 1.001 52 V HN 0.609 nan 8.190 nan 0.000 0.428 53 K N 5.938 126.427 120.400 0.149 0.000 2.264 53 K HA 0.576 4.895 4.320 -0.000 0.000 0.277 53 K C -1.057 175.587 176.600 0.073 0.000 1.067 53 K CA -0.448 55.904 56.287 0.107 0.000 0.900 53 K CB 0.623 33.174 32.500 0.085 0.000 1.124 53 K HN 0.600 nan 8.250 nan 0.000 0.469 54 L N 3.811 125.080 121.223 0.076 0.000 2.309 54 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 54 L C -0.012 176.860 176.870 0.003 0.000 1.036 54 L CA -0.653 54.214 54.840 0.044 0.000 0.806 54 L CB 1.674 43.797 42.059 0.106 0.000 1.220 54 L HN 0.621 nan 8.230 nan 0.000 0.429 55 Q N 1.214 120.981 119.800 -0.056 0.000 2.309 55 Q HA 0.687 5.027 4.340 -0.000 0.000 0.264 55 Q C -0.601 175.350 176.000 -0.082 0.000 1.008 55 Q CA -0.368 55.395 55.803 -0.067 0.000 0.853 55 Q CB 2.486 31.174 28.738 -0.083 0.000 1.314 55 Q HN 0.816 nan 8.270 nan 0.000 0.448 56 G N 0.991 109.752 108.800 -0.066 0.000 3.187 56 G HA2 0.606 4.565 3.960 -0.000 0.000 0.175 56 G HA3 0.606 4.565 3.960 -0.000 0.000 0.175 56 G C -1.214 173.649 174.900 -0.061 0.000 1.112 56 G CA -0.204 44.857 45.100 -0.065 0.000 0.821 56 G HN 0.760 nan 8.290 nan 0.000 0.636 57 A N -0.483 122.302 122.820 -0.058 0.000 2.540 57 A HA 0.477 4.797 4.320 -0.000 0.000 0.239 57 A C 1.308 178.867 177.584 -0.042 0.000 1.061 57 A CA 1.233 53.240 52.037 -0.049 0.000 0.758 57 A CB -0.518 18.453 19.000 -0.049 0.000 0.991 57 A HN 1.799 nan 8.150 nan 0.000 0.502 58 S N 0.621 116.301 115.700 -0.033 0.000 3.521 58 S HA -0.255 4.215 4.470 -0.000 0.000 0.328 58 S C 0.580 175.165 174.600 -0.024 0.000 1.165 58 S CA 1.531 59.716 58.200 -0.025 0.000 0.941 58 S CB -1.512 61.676 63.200 -0.019 0.000 0.951 58 S HN 1.309 nan 8.310 nan 0.000 0.539 59 Q N -1.990 117.791 119.800 -0.032 0.000 2.460 59 Q HA -0.173 4.166 4.340 -0.000 0.000 0.248 59 Q C 0.023 176.008 176.000 -0.026 0.000 0.847 59 Q CA 1.837 57.621 55.803 -0.031 0.000 1.214 59 Q CB -1.201 27.523 28.738 -0.023 0.000 1.523 59 Q HN 0.785 nan 8.270 nan 0.000 0.602 60 K N 0.766 121.148 120.400 -0.029 0.000 2.202 60 K HA 0.474 4.793 4.320 -0.000 0.000 0.264 60 K C 0.532 177.115 176.600 -0.030 0.000 1.010 60 K CA 0.553 56.826 56.287 -0.023 0.000 0.940 60 K CB 0.813 33.295 32.500 -0.031 0.000 0.983 60 K HN 0.289 nan 8.250 nan 0.000 0.475 61 T N -0.973 113.575 114.554 -0.010 0.000 2.908 61 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 61 T C -0.178 174.528 174.700 0.011 0.000 1.034 61 T CA -0.891 61.209 62.100 0.001 0.000 1.010 61 T CB 0.919 69.800 68.868 0.022 0.000 1.068 61 T HN 0.404 nan 8.240 nan 0.000 0.481 62 I N 1.377 121.963 120.570 0.026 0.000 2.582 62 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 62 I C -0.394 175.804 176.117 0.134 0.000 1.066 62 I CA -0.865 60.478 61.300 0.072 0.000 1.053 62 I CB 2.773 40.753 38.000 -0.033 0.000 1.241 62 I HN 0.705 nan 8.210 nan 0.000 0.421 63 T N 6.617 121.281 114.554 0.184 0.000 2.758 63 T HA 0.539 4.888 4.350 -0.000 0.000 0.285 63 T C -0.170 174.668 174.700 0.229 0.000 0.981 63 T CA -0.448 61.760 62.100 0.180 0.000 0.965 63 T CB 0.702 69.659 68.868 0.148 0.000 0.927 63 T HN 0.239 nan 8.240 nan 0.000 0.448 64 L N 3.556 124.904 121.223 0.208 0.000 2.334 64 L HA 0.570 4.910 4.340 -0.000 0.000 0.277 64 L C 0.187 177.160 176.870 0.172 0.000 1.075 64 L CA -0.639 54.327 54.840 0.211 0.000 0.804 64 L CB 1.161 43.327 42.059 0.178 0.000 1.174 64 L HN 0.475 nan 8.230 nan 0.000 0.438 65 M N 3.831 123.527 119.600 0.160 0.000 2.149 65 M HA 0.479 4.959 4.480 -0.000 0.000 0.342 65 M C -1.665 174.720 176.300 0.142 0.000 1.068 65 M CA -0.672 54.699 55.300 0.118 0.000 0.991 65 M CB 1.232 33.856 32.600 0.040 0.000 1.596 65 M HN 0.355 nan 8.290 nan 0.000 0.439 66 L N 4.569 125.889 121.223 0.161 0.000 2.346 66 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 66 L C -0.098 176.930 176.870 0.264 0.000 1.006 66 L CA -0.312 54.638 54.840 0.184 0.000 0.817 66 L CB 1.757 43.897 42.059 0.136 0.000 1.272 66 L HN 0.662 nan 8.230 nan 0.000 0.421 67 R N 1.897 122.571 120.500 0.289 0.000 2.298 67 R HA 0.244 4.584 4.340 -0.000 0.000 0.310 67 R C 0.919 177.334 176.300 0.192 0.000 1.068 67 R CA -0.172 56.121 56.100 0.321 0.000 0.957 67 R CB 0.609 31.082 30.300 0.288 0.000 1.003 67 R HN 0.594 nan 8.270 nan 0.000 0.454 68 R N 2.234 122.798 120.500 0.106 0.000 2.092 68 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 68 R C 1.750 178.100 176.300 0.084 0.000 1.119 68 R CA 1.794 57.935 56.100 0.068 0.000 0.970 68 R CB -0.267 30.036 30.300 0.005 0.000 0.864 68 R HN 0.649 nan 8.270 nan 0.000 0.440 69 N N 1.418 120.151 118.700 0.055 0.000 2.205 69 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 69 N C 0.870 176.498 175.510 0.197 0.000 1.015 69 N CA 1.792 54.879 53.050 0.062 0.000 0.862 69 N CB 0.078 38.559 38.487 -0.009 0.000 0.986 69 N HN 0.281 nan 8.380 nan 0.000 0.429 70 N N -1.672 117.193 118.700 0.275 0.000 2.036 70 N HA 0.058 4.798 4.740 -0.000 0.000 0.228 70 N C 0.117 175.922 175.510 0.491 0.000 1.368 70 N CA -0.085 53.268 53.050 0.506 0.000 0.846 70 N CB 0.068 38.825 38.487 0.450 0.000 1.145 70 N HN 0.040 nan 8.380 nan 0.000 0.502 71 L N -0.196 121.196 121.223 0.281 0.000 4.496 71 L HA -0.229 4.111 4.340 -0.000 0.000 0.419 71 L C -1.058 175.862 176.870 0.083 0.000 1.139 71 L CA 0.604 55.511 54.840 0.112 0.000 0.975 71 L CB -2.130 39.891 42.059 -0.064 0.000 2.099 71 L HN 0.280 nan 8.230 nan 0.000 0.818 72 Y N -0.930 119.392 120.300 0.036 0.000 2.497 72 Y HA 0.330 4.880 4.550 -0.000 0.000 0.334 72 Y C 0.980 176.918 175.900 0.063 0.000 1.199 72 Y CA -0.067 58.043 58.100 0.017 0.000 1.425 72 Y CB 0.472 38.944 38.460 0.019 0.000 1.291 72 Y HN -0.160 nan 8.280 nan 0.000 0.562 73 V N 5.908 125.915 119.914 0.154 0.000 2.455 73 V HA -0.012 4.107 4.120 -0.000 0.000 0.273 73 V C 0.736 177.047 176.094 0.361 0.000 1.045 73 V CA 0.133 62.570 62.300 0.228 0.000 0.976 73 V CB 0.811 32.766 31.823 0.221 0.000 0.993 73 V HN 0.904 nan 8.190 nan 0.000 0.475 74 M N 3.346 123.131 119.600 0.308 0.000 2.501 74 M HA 0.388 4.868 4.480 -0.000 0.000 0.261 74 M C 0.936 177.425 176.300 0.315 0.000 1.129 74 M CA 0.851 56.337 55.300 0.310 0.000 1.126 74 M CB 0.485 33.168 32.600 0.138 0.000 1.359 74 M HN 0.816 nan 8.290 nan 0.000 0.471 75 G N -0.285 108.645 108.800 0.216 0.000 2.315 75 G HA2 0.388 4.348 3.960 -0.000 0.000 0.294 75 G HA3 0.388 4.348 3.960 -0.000 0.000 0.294 75 G C -2.302 172.709 174.900 0.184 0.000 1.300 75 G CA -0.880 44.254 45.100 0.058 0.000 0.843 75 G HN 0.266 nan 8.290 nan 0.000 0.527 76 Y N -1.093 119.236 120.300 0.048 0.000 2.625 76 Y HA 0.868 5.417 4.550 -0.000 0.000 0.338 76 Y C -0.130 175.892 175.900 0.202 0.000 1.123 76 Y CA -0.831 57.326 58.100 0.094 0.000 1.046 76 Y CB 1.605 40.105 38.460 0.067 0.000 1.299 76 Y HN 1.237 nan 8.280 nan 0.000 0.464 77 S N 0.684 116.569 115.700 0.309 0.000 2.599 77 S HA 0.766 5.235 4.470 -0.000 0.000 0.294 77 S C -1.702 173.092 174.600 0.323 0.000 1.094 77 S CA -0.572 57.800 58.200 0.287 0.000 0.931 77 S CB 2.299 65.621 63.200 0.202 0.000 1.093 77 S HN 0.989 nan 8.310 nan 0.000 0.488 78 D N -0.513 120.070 120.400 0.306 0.000 2.756 78 D HA 0.452 5.092 4.640 -0.000 0.000 0.226 78 D C -3.444 172.987 176.300 0.219 0.000 1.186 78 D CA -1.882 52.261 54.000 0.238 0.000 0.845 78 D CB 1.402 42.338 40.800 0.227 0.000 1.610 78 D HN 0.250 nan 8.370 nan 0.000 0.465 79 P HA 0.234 nan 4.420 nan 0.000 0.271 79 P C -1.114 176.329 177.300 0.238 0.000 1.233 79 P CA -0.107 63.088 63.100 0.158 0.000 0.764 79 P CB -0.109 31.649 31.700 0.097 0.000 0.825 80 F N 4.088 124.066 119.950 0.046 0.000 2.617 80 F HA 0.345 4.871 4.527 -0.000 0.000 0.325 80 F C -0.076 175.733 175.800 0.016 0.000 1.179 80 F CA -0.684 57.338 58.000 0.037 0.000 0.965 80 F CB 0.829 39.857 39.000 0.047 0.000 1.232 80 F HN 0.207 nan 8.300 nan 0.000 0.461 81 N N 4.000 122.333 118.700 -0.611 0.000 2.721 81 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 81 N C 1.012 176.382 175.510 -0.234 0.000 1.072 81 N CA 1.682 54.415 53.050 -0.527 0.000 0.710 81 N CB -1.285 36.718 38.487 -0.807 0.000 0.993 81 N HN 1.486 nan 8.380 nan 0.000 0.547 82 G N -2.041 106.686 108.800 -0.122 0.000 2.179 82 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 82 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 82 G C -0.112 174.780 174.900 -0.013 0.000 0.977 82 G CA 0.340 45.408 45.100 -0.053 0.000 0.641 82 G HN 0.519 nan 8.290 nan 0.000 0.533 83 N N -0.351 118.352 118.700 0.005 0.000 2.405 83 N HA 0.414 5.154 4.740 -0.000 0.000 0.299 83 N C 0.032 175.605 175.510 0.105 0.000 1.075 83 N CA -0.195 52.889 53.050 0.056 0.000 0.884 83 N CB 1.611 40.139 38.487 0.068 0.000 1.194 83 N HN 0.285 nan 8.380 nan 0.000 0.491 84 c N 2.619 121.284 118.600 0.108 0.000 2.667 84 c HA 0.134 4.704 4.570 -0.000 0.000 0.392 84 c C 0.969 175.156 174.090 0.162 0.000 1.332 84 c CA -0.420 55.991 56.329 0.137 0.000 1.594 84 c CB -1.671 40.913 42.510 0.124 0.000 2.345 84 c HN 0.515 nan 8.230 nan 0.000 0.594 85 R N 5.469 126.049 120.500 0.133 0.000 2.196 85 R HA 0.401 4.740 4.340 -0.000 0.000 0.340 85 R C -0.913 175.308 176.300 -0.132 0.000 1.043 85 R CA -0.394 55.682 56.100 -0.041 0.000 0.883 85 R CB 0.376 30.666 30.300 -0.018 0.000 1.078 85 R HN 0.849 nan 8.270 nan 0.000 0.462 86 Y N 1.688 121.825 120.300 -0.273 0.000 2.342 86 Y HA 0.437 4.987 4.550 -0.000 0.000 0.334 86 Y C -0.784 174.830 175.900 -0.476 0.000 1.067 86 Y CA -0.946 57.002 58.100 -0.253 0.000 1.128 86 Y CB 1.107 39.483 38.460 -0.140 0.000 1.200 86 Y HN 0.402 nan 8.280 nan 0.000 0.464 87 H N 5.828 124.680 119.070 -0.364 0.000 2.800 87 H HA 0.509 5.065 4.556 -0.000 0.000 0.322 87 H C -1.010 174.066 175.328 -0.419 0.000 0.979 87 H CA -0.631 55.091 56.048 -0.543 0.000 1.277 87 H CB 1.673 30.781 29.762 -1.090 0.000 1.484 87 H HN 0.679 nan 8.280 nan 0.000 0.512 88 I N 2.584 123.056 120.570 -0.164 0.000 2.530 88 I HA 0.194 4.364 4.170 -0.000 0.000 0.297 88 I C -0.048 175.976 176.117 -0.156 0.000 1.011 88 I CA -0.928 60.302 61.300 -0.116 0.000 1.107 88 I CB 1.496 39.506 38.000 0.017 0.000 1.285 88 I HN 0.265 nan 8.210 nan 0.000 0.436 89 F N 3.742 123.680 119.950 -0.019 0.000 2.563 89 F HA -0.031 4.496 4.527 -0.000 0.000 0.363 89 F C 1.735 177.516 175.800 -0.031 0.000 1.123 89 F CA 0.033 58.004 58.000 -0.048 0.000 1.307 89 F CB 0.297 39.296 39.000 -0.002 0.000 1.115 89 F HN 0.593 nan 8.300 nan 0.000 0.592 90 N N 1.166 119.967 118.700 0.168 0.000 2.571 90 N HA -0.137 4.603 4.740 -0.000 0.000 0.189 90 N C 0.377 175.946 175.510 0.097 0.000 1.154 90 N CA 1.031 54.138 53.050 0.095 0.000 0.907 90 N CB -0.592 37.940 38.487 0.075 0.000 0.977 90 N HN 0.662 nan 8.380 nan 0.000 0.449 91 D N -0.851 119.620 120.400 0.119 0.000 2.474 91 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 91 D C 0.233 176.576 176.300 0.072 0.000 1.120 91 D CA -0.456 53.592 54.000 0.080 0.000 0.836 91 D CB 0.044 40.882 40.800 0.064 0.000 1.019 91 D HN 0.057 nan 8.370 nan 0.000 0.507 92 I N 3.645 124.275 120.570 0.099 0.000 2.664 92 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 92 I C 1.910 178.060 176.117 0.055 0.000 1.154 92 I CA 0.335 61.684 61.300 0.082 0.000 1.402 92 I CB 0.124 38.186 38.000 0.104 0.000 1.395 92 I HN 0.065 nan 8.210 nan 0.000 0.545 93 T N 4.339 118.918 114.554 0.042 0.000 5.270 93 T HA 0.072 4.422 4.350 -0.000 0.000 0.226 93 T C 1.395 176.111 174.700 0.026 0.000 0.799 93 T CA 0.552 62.671 62.100 0.032 0.000 2.020 93 T CB -0.576 68.308 68.868 0.026 0.000 1.350 93 T HN 0.561 nan 8.240 nan 0.000 0.268 94 G N 0.680 109.493 108.800 0.022 0.000 2.549 94 G HA2 0.149 4.109 3.960 -0.000 0.000 0.219 94 G HA3 0.149 4.109 3.960 -0.000 0.000 0.219 94 G C 1.784 176.691 174.900 0.013 0.000 1.677 94 G CA 0.955 46.065 45.100 0.016 0.000 0.929 94 G HN 0.827 nan 8.290 nan 0.000 0.549 95 T N -1.139 113.424 114.554 0.015 0.000 2.951 95 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 95 T C 1.914 176.625 174.700 0.019 0.000 1.073 95 T CA 1.744 63.852 62.100 0.014 0.000 1.134 95 T CB -0.013 68.866 68.868 0.018 0.000 0.884 95 T HN 0.428 nan 8.240 nan 0.000 0.479 96 E N 1.108 121.327 120.200 0.033 0.000 2.106 96 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 96 E C 2.499 179.092 176.600 -0.011 0.000 0.984 96 E CA 0.516 56.942 56.400 0.043 0.000 0.806 96 E CB -0.088 29.657 29.700 0.076 0.000 0.750 96 E HN 0.507 nan 8.360 nan 0.000 0.458 97 R N -0.103 120.394 120.500 -0.004 0.000 2.096 97 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 97 R C 2.073 178.341 176.300 -0.054 0.000 1.127 97 R CA 1.888 57.977 56.100 -0.017 0.000 0.968 97 R CB -0.182 30.124 30.300 0.010 0.000 0.861 97 R HN 0.130 nan 8.270 nan 0.000 0.440 98 T N 0.756 115.282 114.554 -0.046 0.000 2.708 98 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 98 T C 1.403 176.045 174.700 -0.097 0.000 1.037 98 T CA 1.677 63.735 62.100 -0.070 0.000 1.146 98 T CB -0.357 68.488 68.868 -0.039 0.000 0.865 98 T HN 0.361 nan 8.240 nan 0.000 0.435 99 N N 0.652 119.310 118.700 -0.071 0.000 2.166 99 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 99 N C 1.839 177.237 175.510 -0.188 0.000 1.019 99 N CA 0.642 53.642 53.050 -0.083 0.000 0.856 99 N CB -0.621 37.864 38.487 -0.003 0.000 0.993 99 N HN 0.195 nan 8.380 nan 0.000 0.426 100 V N 0.848 120.631 119.914 -0.218 0.000 2.358 100 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 100 V C 2.114 178.082 176.094 -0.210 0.000 1.047 100 V CA 1.850 64.006 62.300 -0.240 0.000 1.035 100 V CB -0.309 31.411 31.823 -0.172 0.000 0.658 100 V HN 0.363 nan 8.190 nan 0.000 0.452 101 E N -0.037 120.003 120.200 -0.268 0.000 2.031 101 E HA -0.279 4.070 4.350 -0.000 0.000 0.193 101 E C 1.985 178.371 176.600 -0.356 0.000 0.994 101 E CA 1.848 57.949 56.400 -0.499 0.000 0.800 101 E CB -0.211 29.047 29.700 -0.736 0.000 0.752 101 E HN 0.669 nan 8.360 nan 0.000 0.447 102 N N -0.091 118.466 118.700 -0.239 0.000 2.166 102 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 102 N C 1.776 177.226 175.510 -0.099 0.000 1.019 102 N CA 1.705 54.666 53.050 -0.148 0.000 0.856 102 N CB -0.593 37.837 38.487 -0.096 0.000 0.993 102 N HN 0.192 nan 8.380 nan 0.000 0.426 103 T N 1.473 115.964 114.554 -0.105 0.000 2.770 103 T HA 0.092 4.442 4.350 -0.000 0.000 0.263 103 T C 2.169 176.845 174.700 -0.040 0.000 1.039 103 T CA 0.401 62.465 62.100 -0.060 0.000 1.142 103 T CB -0.170 68.640 68.868 -0.095 0.000 0.868 103 T HN 0.093 nan 8.240 nan 0.000 0.435 104 L N 0.521 121.706 121.223 -0.062 0.000 2.017 104 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 104 L C 0.575 177.447 176.870 0.004 0.000 1.073 104 L CA 0.631 55.467 54.840 -0.008 0.000 0.745 104 L CB -0.222 41.841 42.059 0.007 0.000 0.894 104 L HN 0.312 nan 8.230 nan 0.000 0.432 105 c N -0.734 117.839 118.600 -0.044 0.000 2.301 105 c HA 0.383 4.953 4.570 -0.000 0.000 0.313 105 c C 1.316 175.382 174.090 -0.039 0.000 1.121 105 c CA -0.459 55.856 56.329 -0.024 0.000 1.507 105 c CB 0.117 42.609 42.510 -0.030 0.000 1.975 105 c HN 0.488 nan 8.230 nan 0.000 0.425 106 S N 1.183 116.876 115.700 -0.011 0.000 2.930 106 S HA -0.030 4.440 4.470 -0.000 0.000 0.253 106 S C 1.555 176.157 174.600 0.004 0.000 1.083 106 S CA 0.731 58.926 58.200 -0.009 0.000 0.836 106 S CB -0.488 62.711 63.200 -0.001 0.000 0.814 106 S HN 0.706 nan 8.310 nan 0.000 0.467 107 S N 1.375 117.083 115.700 0.014 0.000 2.522 107 S HA 0.235 4.705 4.470 -0.000 0.000 0.227 107 S C 0.879 175.490 174.600 0.018 0.000 0.986 107 S CA 0.305 58.516 58.200 0.017 0.000 0.929 107 S CB -0.424 62.790 63.200 0.023 0.000 0.769 107 S HN 0.480 nan 8.310 nan 0.000 0.529 108 S N 1.424 117.135 115.700 0.020 0.000 2.584 108 S HA 0.409 4.879 4.470 -0.000 0.000 0.273 108 S C 1.215 175.826 174.600 0.018 0.000 1.311 108 S CA -0.074 58.140 58.200 0.024 0.000 1.034 108 S CB 1.173 64.395 63.200 0.037 0.000 0.939 108 S HN 0.557 nan 8.310 nan 0.000 0.513 109 S N 2.310 118.021 115.700 0.018 0.000 2.486 109 S HA 0.179 4.648 4.470 -0.000 0.000 0.220 109 S C 0.518 175.129 174.600 0.017 0.000 1.011 109 S CA 0.292 58.500 58.200 0.013 0.000 0.921 109 S CB -0.256 62.950 63.200 0.010 0.000 0.785 109 S HN 0.847 nan 8.310 nan 0.000 0.517 110 S N 0.512 116.228 115.700 0.026 0.000 2.568 110 S HA 0.827 5.297 4.470 -0.000 0.000 0.293 110 S C -0.897 173.740 174.600 0.061 0.000 1.089 110 S CA -1.073 57.148 58.200 0.035 0.000 0.945 110 S CB 2.139 65.353 63.200 0.023 0.000 1.077 110 S HN 0.505 nan 8.310 nan 0.000 0.485 111 R N 0.889 121.440 120.500 0.086 0.000 2.774 111 R HA 0.715 5.054 4.340 -0.000 0.000 0.272 111 R C -1.912 174.474 176.300 0.143 0.000 1.000 111 R CA -0.822 55.375 56.100 0.161 0.000 0.906 111 R CB 1.683 32.122 30.300 0.232 0.000 1.227 111 R HN 0.893 nan 8.270 nan 0.000 0.468 112 D N 0.448 120.905 120.400 0.094 0.000 2.837 112 D HA 0.383 5.023 4.640 -0.000 0.000 0.220 112 D C -1.298 174.666 176.300 -0.561 0.000 1.236 112 D CA -0.694 53.249 54.000 -0.094 0.000 0.838 112 D CB 2.055 42.832 40.800 -0.039 0.000 1.647 112 D HN 0.574 nan 8.370 nan 0.000 0.486 113 A N 1.804 124.195 122.820 -0.716 0.000 2.331 113 A HA 0.485 4.805 4.320 -0.000 0.000 0.283 113 A C -0.025 177.143 177.584 -0.692 0.000 1.142 113 A CA -0.594 50.771 52.037 -1.121 0.000 0.812 113 A CB 0.641 19.234 19.000 -0.678 0.000 1.074 113 A HN 0.501 nan 8.150 nan 0.000 0.497 114 K N 3.776 123.702 120.400 -0.790 0.000 2.675 114 K HA 0.371 4.690 4.320 -0.000 0.000 0.224 114 K C -3.006 173.332 176.600 -0.437 0.000 1.003 114 K CA -1.733 54.219 56.287 -0.557 0.000 1.034 114 K CB 1.299 33.453 32.500 -0.577 0.000 1.218 114 K HN 0.380 nan 8.250 nan 0.000 0.507 115 P HA -0.014 nan 4.420 nan 0.000 0.267 115 P C -0.439 176.760 177.300 -0.169 0.000 1.201 115 P CA 0.161 63.141 63.100 -0.200 0.000 0.775 115 P CB 0.548 32.169 31.700 -0.132 0.000 0.854 116 I N 2.893 123.322 120.570 -0.235 0.000 2.322 116 I HA 0.096 4.265 4.170 -0.000 0.000 0.292 116 I C 0.948 176.861 176.117 -0.339 0.000 1.060 116 I CA -0.022 61.044 61.300 -0.390 0.000 1.309 116 I CB 0.088 37.660 38.000 -0.713 0.000 1.415 116 I HN 0.188 nan 8.210 nan 0.000 0.492 117 N N 8.100 126.673 118.700 -0.211 0.000 2.878 117 N HA 0.122 4.862 4.740 -0.000 0.000 0.282 117 N C -1.011 174.647 175.510 0.246 0.000 1.284 117 N CA 0.146 53.219 53.050 0.038 0.000 1.053 117 N CB -0.341 38.217 38.487 0.119 0.000 1.382 117 N HN 0.592 nan 8.380 nan 0.000 0.529 118 Y N -3.053 117.352 120.300 0.174 0.000 2.814 118 Y HA 0.303 4.853 4.550 -0.000 0.000 0.348 118 Y C -0.720 175.366 175.900 0.311 0.000 1.245 118 Y CA -1.836 56.383 58.100 0.199 0.000 1.086 118 Y CB 0.173 38.741 38.460 0.180 0.000 1.373 118 Y HN -0.057 nan 8.280 nan 0.000 0.451 119 N N -0.531 118.399 118.700 0.382 0.000 2.448 119 N HA 0.461 5.201 4.740 -0.000 0.000 0.274 119 N C 0.192 175.698 175.510 -0.007 0.000 1.239 119 N CA -0.252 52.901 53.050 0.171 0.000 0.982 119 N CB 1.197 39.723 38.487 0.065 0.000 1.199 119 N HN 0.822 nan 8.380 nan 0.000 0.576 120 S N -1.556 113.831 115.700 -0.522 0.000 2.577 120 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 120 S C 0.376 174.773 174.600 -0.338 0.000 0.962 120 S CA -0.709 57.015 58.200 -0.793 0.000 0.921 120 S CB -0.834 61.523 63.200 -1.405 0.000 0.789 120 S HN 0.438 nan 8.310 nan 0.000 0.497 121 L N 1.682 122.815 121.223 -0.150 0.000 2.485 121 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 121 L C 1.388 178.233 176.870 -0.043 0.000 1.207 121 L CA -0.299 54.494 54.840 -0.078 0.000 0.855 121 L CB 0.035 42.101 42.059 0.012 0.000 1.114 121 L HN 0.179 nan 8.230 nan 0.000 0.485 122 Y N 1.168 121.477 120.300 0.015 0.000 2.151 122 Y HA -0.338 4.211 4.550 -0.000 0.000 0.284 122 Y C 2.792 178.697 175.900 0.008 0.000 1.166 122 Y CA 1.610 59.713 58.100 0.006 0.000 1.163 122 Y CB -0.047 38.413 38.460 0.001 0.000 0.974 122 Y HN 0.866 nan 8.280 nan 0.000 0.511 123 S N -1.143 114.663 115.700 0.177 0.000 2.370 123 S HA -0.227 4.242 4.470 -0.000 0.000 0.226 123 S C 1.879 176.519 174.600 0.068 0.000 1.033 123 S CA 1.759 60.019 58.200 0.101 0.000 1.011 123 S CB -1.114 62.132 63.200 0.077 0.000 0.852 123 S HN 0.391 nan 8.310 nan 0.000 0.457 124 T N 3.123 117.717 114.554 0.066 0.000 2.708 124 T HA 0.103 4.453 4.350 -0.000 0.000 0.266 124 T C 1.775 176.474 174.700 -0.002 0.000 1.037 124 T CA 1.495 63.622 62.100 0.045 0.000 1.146 124 T CB -0.558 68.368 68.868 0.096 0.000 0.865 124 T HN 0.308 nan 8.240 nan 0.000 0.435 125 L N 0.578 121.834 121.223 0.056 0.000 2.046 125 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 125 L C 2.716 179.597 176.870 0.017 0.000 1.077 125 L CA 1.417 56.287 54.840 0.050 0.000 0.747 125 L CB -0.587 41.561 42.059 0.149 0.000 0.896 125 L HN 0.322 nan 8.230 nan 0.000 0.432 126 E N 0.103 120.333 120.200 0.051 0.000 2.077 126 E HA -0.268 4.081 4.350 -0.000 0.000 0.193 126 E C 2.084 178.678 176.600 -0.010 0.000 0.989 126 E CA 1.177 57.590 56.400 0.022 0.000 0.800 126 E CB 0.015 29.733 29.700 0.031 0.000 0.746 126 E HN 0.175 nan 8.360 nan 0.000 0.452 127 K N 1.364 121.754 120.400 -0.017 0.000 2.032 127 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 127 K C 1.854 178.412 176.600 -0.071 0.000 1.048 127 K CA 1.403 57.669 56.287 -0.034 0.000 0.927 127 K CB 0.074 32.559 32.500 -0.026 0.000 0.712 127 K HN -0.150 nan 8.250 nan 0.000 0.441 128 K N 0.095 120.410 120.400 -0.141 0.000 2.097 128 K HA -0.013 4.306 4.320 -0.000 0.000 0.206 128 K C 1.950 178.488 176.600 -0.104 0.000 1.049 128 K CA 1.342 57.504 56.287 -0.208 0.000 0.933 128 K CB -0.475 31.704 32.500 -0.535 0.000 0.717 128 K HN 0.275 nan 8.250 nan 0.000 0.442 129 A N 0.959 123.740 122.820 -0.064 0.000 2.209 129 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 129 A C 0.049 177.623 177.584 -0.017 0.000 1.158 129 A CA 0.492 52.516 52.037 -0.021 0.000 0.742 129 A CB -0.339 18.658 19.000 -0.005 0.000 0.790 129 A HN 0.451 nan 8.150 nan 0.000 0.472 130 E N -1.257 118.929 120.200 -0.024 0.000 2.389 130 E HA -0.161 4.189 4.350 -0.000 0.000 0.243 130 E C -0.168 176.424 176.600 -0.014 0.000 1.154 130 E CA 0.459 56.850 56.400 -0.016 0.000 0.723 130 E CB -2.504 27.189 29.700 -0.011 0.000 1.261 130 E HN 0.869 nan 8.360 nan 0.000 0.390 131 V N -3.011 116.894 119.914 -0.015 0.000 2.960 131 V HA 0.442 4.561 4.120 -0.000 0.000 0.315 131 V C 0.890 176.975 176.094 -0.015 0.000 1.087 131 V CA -0.571 61.719 62.300 -0.017 0.000 0.982 131 V CB 2.060 33.870 31.823 -0.023 0.000 1.039 131 V HN 0.029 nan 8.190 nan 0.000 0.437 132 N N 0.992 119.682 118.700 -0.016 0.000 2.270 132 N HA 0.030 4.770 4.740 -0.000 0.000 0.181 132 N C 0.560 176.059 175.510 -0.017 0.000 1.016 132 N CA 1.438 54.480 53.050 -0.014 0.000 0.870 132 N CB 0.234 38.713 38.487 -0.014 0.000 0.979 132 N HN 1.013 nan 8.380 nan 0.000 0.431 133 S N -1.746 113.937 115.700 -0.028 0.000 2.537 133 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 133 S C 0.268 174.833 174.600 -0.059 0.000 1.148 133 S CA -0.869 57.306 58.200 -0.042 0.000 0.868 133 S CB 0.820 63.992 63.200 -0.046 0.000 1.115 133 S HN 0.320 nan 8.310 nan 0.000 0.461 134 R N 1.751 122.199 120.500 -0.087 0.000 2.328 134 R HA -0.008 4.332 4.340 -0.000 0.000 0.207 134 R C 1.567 177.797 176.300 -0.118 0.000 1.056 134 R CA 1.708 57.743 56.100 -0.108 0.000 1.016 134 R CB -0.801 29.402 30.300 -0.162 0.000 0.872 134 R HN 0.609 nan 8.270 nan 0.000 0.471 135 S N 0.912 116.551 115.700 -0.101 0.000 2.419 135 S HA -0.191 4.278 4.470 -0.000 0.000 0.235 135 S C 1.634 176.189 174.600 -0.074 0.000 1.019 135 S CA 1.068 59.219 58.200 -0.082 0.000 0.982 135 S CB -0.138 63.027 63.200 -0.059 0.000 0.789 135 S HN 0.562 nan 8.310 nan 0.000 0.490 136 Q N 0.310 120.070 119.800 -0.067 0.000 2.403 136 Q HA 0.273 4.612 4.340 -0.000 0.000 0.203 136 Q C -0.541 175.418 176.000 -0.069 0.000 0.932 136 Q CA 0.064 55.833 55.803 -0.057 0.000 0.945 136 Q CB 0.466 29.179 28.738 -0.042 0.000 1.045 136 Q HN 0.385 nan 8.270 nan 0.000 0.511 137 V N 2.441 122.302 119.914 -0.089 0.000 2.333 137 V HA 0.099 4.218 4.120 -0.000 0.000 0.274 137 V C 0.092 176.093 176.094 -0.155 0.000 1.028 137 V CA -0.443 61.797 62.300 -0.100 0.000 0.851 137 V CB 1.154 32.925 31.823 -0.086 0.000 1.000 137 V HN 0.219 nan 8.190 nan 0.000 0.456 138 Q N 4.112 123.818 119.800 -0.157 0.000 2.364 138 Q HA 0.398 4.738 4.340 -0.000 0.000 0.267 138 Q C -0.652 175.161 176.000 -0.312 0.000 0.999 138 Q CA 0.083 55.745 55.803 -0.236 0.000 0.886 138 Q CB 1.204 29.843 28.738 -0.165 0.000 1.243 138 Q HN 0.579 nan 8.270 nan 0.000 0.415 139 L N 0.362 121.243 121.223 -0.570 0.000 2.331 139 L HA 0.870 5.209 4.340 -0.000 0.000 0.268 139 L C 0.371 176.955 176.870 -0.476 0.000 1.015 139 L CA -0.736 53.755 54.840 -0.582 0.000 0.807 139 L CB 1.837 43.380 42.059 -0.860 0.000 1.293 139 L HN 0.833 nan 8.230 nan 0.000 0.451 140 G N -0.121 108.545 108.800 -0.223 0.000 2.350 140 G HA2 0.153 4.112 3.960 -0.000 0.000 0.305 140 G HA3 0.153 4.112 3.960 -0.000 0.000 0.305 140 G C -0.060 174.753 174.900 -0.146 0.000 1.479 140 G CA -0.826 44.223 45.100 -0.085 0.000 0.949 140 G HN 0.272 nan 8.290 nan 0.000 0.651 141 I N 0.307 120.722 120.570 -0.259 0.000 2.179 141 I HA -0.140 4.029 4.170 -0.000 0.000 0.242 141 I C 2.859 178.878 176.117 -0.164 0.000 1.088 141 I CA 1.810 62.934 61.300 -0.293 0.000 1.357 141 I CB -1.049 36.571 38.000 -0.633 0.000 1.051 141 I HN 0.675 nan 8.210 nan 0.000 0.409 142 Q N 0.558 120.267 119.800 -0.152 0.000 2.124 142 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 142 Q C 2.277 178.235 176.000 -0.071 0.000 0.977 142 Q CA 1.327 57.073 55.803 -0.095 0.000 0.850 142 Q CB -0.273 28.418 28.738 -0.079 0.000 0.901 142 Q HN 0.475 nan 8.270 nan 0.000 0.429 143 I N -0.140 120.385 120.570 -0.076 0.000 2.179 143 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 143 I C 2.030 178.128 176.117 -0.033 0.000 1.088 143 I CA 0.683 61.947 61.300 -0.060 0.000 1.357 143 I CB -0.236 37.714 38.000 -0.084 0.000 1.051 143 I HN 0.233 nan 8.210 nan 0.000 0.409 144 L N 0.177 121.382 121.223 -0.030 0.000 2.012 144 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 144 L C 2.655 179.545 176.870 0.035 0.000 1.073 144 L CA 2.111 56.967 54.840 0.026 0.000 0.748 144 L CB -0.809 41.272 42.059 0.037 0.000 0.891 144 L HN 0.175 nan 8.230 nan 0.000 0.431 145 S N -1.420 114.273 115.700 -0.010 0.000 2.359 145 S HA -0.205 4.264 4.470 -0.000 0.000 0.224 145 S C 2.114 176.691 174.600 -0.039 0.000 1.035 145 S CA 1.732 59.914 58.200 -0.030 0.000 1.018 145 S CB -0.421 62.747 63.200 -0.053 0.000 0.876 145 S HN 0.659 nan 8.310 nan 0.000 0.448 146 S N 1.144 116.821 115.700 -0.038 0.000 2.368 146 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 146 S C 1.564 176.130 174.600 -0.056 0.000 1.030 146 S CA 1.355 59.528 58.200 -0.045 0.000 0.999 146 S CB -0.600 62.577 63.200 -0.039 0.000 0.844 146 S HN 0.573 nan 8.310 nan 0.000 0.459 147 D N 1.392 121.776 120.400 -0.027 0.000 2.144 147 D HA -0.015 4.624 4.640 -0.000 0.000 0.199 147 D C 1.789 177.974 176.300 -0.192 0.000 0.984 147 D CA 0.665 54.649 54.000 -0.028 0.000 0.834 147 D CB -0.389 40.493 40.800 0.137 0.000 0.955 147 D HN 0.340 nan 8.370 nan 0.000 0.465 148 I N 0.804 121.280 120.570 -0.157 0.000 2.194 148 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 148 I C 2.448 178.388 176.117 -0.294 0.000 1.093 148 I CA 1.540 62.646 61.300 -0.322 0.000 1.355 148 I CB -0.425 37.495 38.000 -0.134 0.000 1.046 148 I HN 0.045 nan 8.210 nan 0.000 0.413 149 G N 0.432 109.129 108.800 -0.173 0.000 2.471 149 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.219 149 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.219 149 G C 1.650 176.468 174.900 -0.137 0.000 1.125 149 G CA 0.354 45.378 45.100 -0.127 0.000 0.775 149 G HN 0.360 nan 8.290 nan 0.000 0.548 150 K N -0.581 119.709 120.400 -0.182 0.000 2.432 150 K HA 0.276 4.596 4.320 -0.000 0.000 0.196 150 K C 1.699 178.141 176.600 -0.262 0.000 1.038 150 K CA 0.280 56.469 56.287 -0.163 0.000 0.986 150 K CB 0.165 32.580 32.500 -0.141 0.000 0.782 150 K HN 0.370 nan 8.250 nan 0.000 0.485 151 I N -1.229 119.079 120.570 -0.436 0.000 3.570 151 I HA -0.035 4.135 4.170 -0.000 0.000 0.270 151 I C 0.789 176.712 176.117 -0.323 0.000 1.162 151 I CA -0.160 60.738 61.300 -0.669 0.000 1.413 151 I CB 0.438 37.764 38.000 -1.123 0.000 1.437 151 I HN -0.146 nan 8.210 nan 0.000 0.457 152 S N 0.984 116.518 115.700 -0.276 0.000 2.525 152 S HA 0.247 4.717 4.470 -0.000 0.000 0.285 152 S C 1.125 175.748 174.600 0.038 0.000 1.283 152 S CA 0.834 58.981 58.200 -0.089 0.000 1.072 152 S CB 0.160 63.301 63.200 -0.099 0.000 0.867 152 S HN 0.710 nan 8.310 nan 0.000 0.492 153 G N 3.758 112.660 108.800 0.170 0.000 2.184 153 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 153 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 153 G C -0.012 175.107 174.900 0.364 0.000 0.975 153 G CA 0.208 45.495 45.100 0.312 0.000 0.642 153 G HN 0.706 nan 8.290 nan 0.000 0.536 154 Q N 0.599 120.529 119.800 0.216 0.000 2.295 154 Q HA 0.466 4.806 4.340 -0.000 0.000 0.259 154 Q C 1.279 177.348 176.000 0.115 0.000 0.976 154 Q CA 0.528 56.453 55.803 0.203 0.000 0.923 154 Q CB 1.477 30.330 28.738 0.191 0.000 1.185 154 Q HN 0.243 nan 8.270 nan 0.000 0.410 155 S N 1.968 117.800 115.700 0.219 0.000 2.399 155 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 155 S C 0.406 174.938 174.600 -0.114 0.000 1.022 155 S CA 0.848 59.108 58.200 0.100 0.000 0.983 155 S CB 0.372 63.738 63.200 0.277 0.000 0.803 155 S HN 0.509 nan 8.310 nan 0.000 0.480 156 S N 0.170 115.844 115.700 -0.043 0.000 2.541 156 S HA 0.721 5.190 4.470 -0.000 0.000 0.280 156 S C -1.211 173.394 174.600 0.008 0.000 1.112 156 S CA -0.744 57.377 58.200 -0.132 0.000 0.925 156 S CB 1.607 64.767 63.200 -0.066 0.000 1.067 156 S HN 0.455 nan 8.310 nan 0.000 0.479 157 F N -0.980 118.952 119.950 -0.030 0.000 2.678 157 F HA 0.677 5.204 4.527 -0.000 0.000 0.308 157 F C -0.090 175.717 175.800 0.012 0.000 1.118 157 F CA -1.123 56.870 58.000 -0.012 0.000 0.959 157 F CB 0.290 39.276 39.000 -0.025 0.000 1.305 157 F HN 0.475 nan 8.300 nan 0.000 0.443 158 T N -1.765 112.942 114.554 0.255 0.000 2.868 158 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 158 T C 0.385 175.257 174.700 0.288 0.000 1.028 158 T CA -0.204 62.000 62.100 0.174 0.000 1.059 158 T CB 0.963 69.900 68.868 0.114 0.000 0.991 158 T HN 0.602 nan 8.240 nan 0.000 0.531 159 D N 0.224 120.753 120.400 0.215 0.000 2.182 159 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 159 D C 1.889 178.299 176.300 0.183 0.000 0.986 159 D CA 1.233 55.399 54.000 0.277 0.000 0.847 159 D CB -0.161 40.766 40.800 0.211 0.000 0.942 159 D HN 0.767 nan 8.370 nan 0.000 0.467 160 K N 0.171 120.635 120.400 0.107 0.000 2.032 160 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 160 K C 1.905 178.560 176.600 0.091 0.000 1.048 160 K CA 1.564 57.889 56.287 0.064 0.000 0.927 160 K CB -0.079 32.447 32.500 0.043 0.000 0.712 160 K HN -0.025 nan 8.250 nan 0.000 0.441 161 T N 0.855 115.480 114.554 0.119 0.000 2.746 161 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 161 T C 1.637 176.390 174.700 0.087 0.000 1.039 161 T CA 1.636 63.788 62.100 0.086 0.000 1.142 161 T CB -0.170 68.750 68.868 0.086 0.000 0.866 161 T HN 0.430 nan 8.240 nan 0.000 0.444 162 E N 0.675 120.974 120.200 0.165 0.000 2.051 162 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 162 E C 2.398 179.162 176.600 0.272 0.000 0.991 162 E CA 0.996 57.508 56.400 0.186 0.000 0.799 162 E CB -0.180 29.761 29.700 0.402 0.000 0.748 162 E HN 0.468 nan 8.360 nan 0.000 0.449 163 A N 1.131 124.103 122.820 0.255 0.000 1.930 163 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 163 A C 2.008 179.660 177.584 0.113 0.000 1.175 163 A CA 1.422 53.580 52.037 0.202 0.000 0.627 163 A CB -0.274 18.743 19.000 0.029 0.000 0.815 163 A HN 0.124 nan 8.150 nan 0.000 0.443 164 K N -1.366 119.085 120.400 0.084 0.000 2.057 164 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 164 K C 1.786 178.409 176.600 0.038 0.000 1.050 164 K CA 1.516 57.829 56.287 0.043 0.000 0.935 164 K CB -0.382 32.136 32.500 0.030 0.000 0.715 164 K HN 0.522 nan 8.250 nan 0.000 0.439 165 F N 2.077 121.984 119.950 -0.073 0.000 2.091 165 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 165 F C 1.696 177.440 175.800 -0.093 0.000 1.103 165 F CA 1.437 59.361 58.000 -0.127 0.000 1.228 165 F CB -0.372 38.483 39.000 -0.241 0.000 0.984 165 F HN -0.103 nan 8.300 nan 0.000 0.477 166 L N -0.223 120.795 121.223 -0.342 0.000 2.093 166 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 166 L C 2.556 179.306 176.870 -0.199 0.000 1.085 166 L CA 1.013 55.629 54.840 -0.373 0.000 0.755 166 L CB -0.707 41.382 42.059 0.050 0.000 0.904 166 L HN 0.244 nan 8.230 nan 0.000 0.435 167 L N -1.109 120.076 121.223 -0.064 0.000 2.046 167 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 167 L C 2.478 179.312 176.870 -0.061 0.000 1.077 167 L CA 0.946 55.794 54.840 0.012 0.000 0.747 167 L CB -0.484 41.593 42.059 0.031 0.000 0.896 167 L HN 0.068 nan 8.230 nan 0.000 0.432 168 V N -0.208 119.623 119.914 -0.138 0.000 2.307 168 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 168 V C 2.688 178.685 176.094 -0.161 0.000 1.045 168 V CA 1.800 64.015 62.300 -0.142 0.000 1.024 168 V CB -0.822 30.930 31.823 -0.119 0.000 0.651 168 V HN 0.466 nan 8.190 nan 0.000 0.449 169 A N -0.181 122.439 122.820 -0.333 0.000 1.898 169 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 169 A C 2.175 179.671 177.584 -0.146 0.000 1.181 169 A CA 1.734 53.593 52.037 -0.297 0.000 0.620 169 A CB -0.546 18.055 19.000 -0.665 0.000 0.819 169 A HN 0.489 nan 8.150 nan 0.000 0.442 170 I N -0.383 120.097 120.570 -0.150 0.000 2.226 170 I HA -0.323 3.846 4.170 -0.000 0.000 0.245 170 I C 2.778 178.886 176.117 -0.014 0.000 1.100 170 I CA 1.577 62.832 61.300 -0.075 0.000 1.374 170 I CB -0.311 37.639 38.000 -0.084 0.000 1.057 170 I HN 0.441 nan 8.210 nan 0.000 0.413 171 Q N -0.146 119.668 119.800 0.023 0.000 2.123 171 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 171 Q C 2.212 178.254 176.000 0.070 0.000 0.966 171 Q CA 1.233 57.068 55.803 0.054 0.000 0.845 171 Q CB -0.054 28.701 28.738 0.030 0.000 0.907 171 Q HN 0.529 nan 8.270 nan 0.000 0.439 172 M N -0.465 119.178 119.600 0.071 0.000 2.506 172 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 172 M C 1.457 177.897 176.300 0.233 0.000 1.104 172 M CA 0.608 56.010 55.300 0.170 0.000 1.112 172 M CB 0.483 33.167 32.600 0.140 0.000 1.401 172 M HN 0.039 nan 8.290 nan 0.000 0.473 173 V N -1.776 118.213 119.914 0.126 0.000 2.868 173 V HA 0.025 4.144 4.120 -0.000 0.000 0.227 173 V C 2.023 178.090 176.094 -0.044 0.000 1.136 173 V CA 0.977 63.328 62.300 0.085 0.000 1.206 173 V CB -0.139 31.772 31.823 0.146 0.000 0.997 173 V HN 0.216 nan 8.190 nan 0.000 0.505 174 S N 0.124 115.787 115.700 -0.060 0.000 2.355 174 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 174 S C 1.891 176.389 174.600 -0.169 0.000 1.031 174 S CA 1.392 59.507 58.200 -0.142 0.000 0.993 174 S CB -0.274 62.816 63.200 -0.185 0.000 0.859 174 S HN 0.547 nan 8.310 nan 0.000 0.453 175 E N 1.683 121.834 120.200 -0.081 0.000 2.106 175 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 175 E C 2.312 178.966 176.600 0.090 0.000 0.984 175 E CA 0.999 57.404 56.400 0.008 0.000 0.806 175 E CB -0.472 29.288 29.700 0.100 0.000 0.750 175 E HN 0.490 nan 8.360 nan 0.000 0.458 176 A N 1.650 124.511 122.820 0.069 0.000 1.933 176 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 176 A C 2.435 180.002 177.584 -0.028 0.000 1.175 176 A CA 1.879 53.969 52.037 0.087 0.000 0.628 176 A CB -0.491 18.601 19.000 0.152 0.000 0.814 176 A HN 0.265 nan 8.150 nan 0.000 0.444 177 A N -0.142 122.597 122.820 -0.135 0.000 1.902 177 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 177 A C 2.240 179.718 177.584 -0.176 0.000 1.181 177 A CA 1.504 53.426 52.037 -0.193 0.000 0.623 177 A CB -0.436 18.426 19.000 -0.229 0.000 0.818 177 A HN 0.542 nan 8.150 nan 0.000 0.443 178 R N -2.154 118.185 120.500 -0.268 0.000 2.115 178 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 178 R C -0.625 175.353 176.300 -0.538 0.000 1.111 178 R CA 0.735 56.534 56.100 -0.501 0.000 0.976 178 R CB -0.104 29.573 30.300 -1.038 0.000 0.870 178 R HN 0.469 nan 8.270 nan 0.000 0.445 179 F N 0.223 120.170 119.950 -0.004 0.000 2.500 179 F HA 0.304 4.831 4.527 -0.000 0.000 0.349 179 F C 0.764 176.621 175.800 0.095 0.000 1.127 179 F CA -0.933 57.124 58.000 0.095 0.000 0.998 179 F CB 1.707 40.791 39.000 0.139 0.000 1.237 179 F HN -0.329 nan 8.300 nan 0.000 0.439 180 K N 1.572 122.117 120.400 0.243 0.000 2.160 180 K HA -0.276 4.043 4.320 -0.000 0.000 0.206 180 K C 1.604 178.326 176.600 0.202 0.000 1.047 180 K CA 1.763 58.154 56.287 0.172 0.000 0.930 180 K CB -0.202 32.381 32.500 0.138 0.000 0.720 180 K HN 0.664 nan 8.250 nan 0.000 0.450 181 Y N 1.581 121.995 120.300 0.190 0.000 2.128 181 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 181 Y C 1.825 177.787 175.900 0.104 0.000 1.154 181 Y CA 1.497 59.669 58.100 0.122 0.000 1.149 181 Y CB -0.113 38.409 38.460 0.104 0.000 0.976 181 Y HN -0.039 nan 8.280 nan 0.000 0.505 182 I N -0.068 120.609 120.570 0.178 0.000 2.286 182 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 182 I C 2.507 178.676 176.117 0.087 0.000 1.104 182 I CA 1.595 62.957 61.300 0.104 0.000 1.397 182 I CB -0.546 37.583 38.000 0.215 0.000 1.072 182 I HN 0.307 nan 8.210 nan 0.000 0.417 183 E N 1.567 121.851 120.200 0.140 0.000 2.070 183 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 183 E C 1.829 178.507 176.600 0.131 0.000 1.004 183 E CA 1.774 58.300 56.400 0.209 0.000 0.805 183 E CB -0.000 29.770 29.700 0.116 0.000 0.744 183 E HN 0.440 nan 8.360 nan 0.000 0.451 184 N N 0.302 118.993 118.700 -0.016 0.000 2.244 184 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 184 N C 1.808 177.187 175.510 -0.218 0.000 1.016 184 N CA 0.816 53.806 53.050 -0.099 0.000 0.866 184 N CB -0.245 38.162 38.487 -0.132 0.000 0.980 184 N HN 0.259 nan 8.380 nan 0.000 0.430 185 Q N 0.555 120.150 119.800 -0.341 0.000 2.084 185 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 185 Q C 2.217 177.914 176.000 -0.505 0.000 0.978 185 Q CA 0.721 56.255 55.803 -0.449 0.000 0.844 185 Q CB -0.524 27.980 28.738 -0.390 0.000 0.898 185 Q HN 0.214 nan 8.270 nan 0.000 0.426 186 V N 1.442 121.241 119.914 -0.192 0.000 2.295 186 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 186 V C 2.292 178.353 176.094 -0.054 0.000 1.049 186 V CA 1.861 64.093 62.300 -0.114 0.000 1.024 186 V CB -0.446 31.340 31.823 -0.062 0.000 0.648 186 V HN 0.339 nan 8.190 nan 0.000 0.447 187 K N -0.359 120.061 120.400 0.034 0.000 2.057 187 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 187 K C 2.239 178.842 176.600 0.006 0.000 1.050 187 K CA 1.783 58.128 56.287 0.096 0.000 0.935 187 K CB -0.495 32.037 32.500 0.053 0.000 0.715 187 K HN 0.433 nan 8.250 nan 0.000 0.439 188 T N 1.572 116.059 114.554 -0.113 0.000 2.759 188 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 188 T C 1.138 175.747 174.700 -0.152 0.000 1.042 188 T CA 1.145 63.158 62.100 -0.146 0.000 1.140 188 T CB -0.085 68.654 68.868 -0.216 0.000 0.864 188 T HN 0.203 nan 8.240 nan 0.000 0.455 189 N N 0.218 118.767 118.700 -0.252 0.000 2.321 189 N HA 0.197 4.937 4.740 -0.000 0.000 0.242 189 N C 0.512 175.992 175.510 -0.050 0.000 1.141 189 N CA -0.149 52.764 53.050 -0.229 0.000 0.864 189 N CB 0.126 38.250 38.487 -0.606 0.000 1.100 189 N HN 0.259 nan 8.380 nan 0.000 0.510 190 F N 2.743 122.619 119.950 -0.123 0.000 2.216 190 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 190 F C 1.773 177.556 175.800 -0.029 0.000 1.085 190 F CA 1.237 59.190 58.000 -0.078 0.000 1.326 190 F CB 0.206 39.167 39.000 -0.064 0.000 1.027 190 F HN 0.139 nan 8.300 nan 0.000 0.497 191 N N 0.468 119.229 118.700 0.102 0.000 2.276 191 N HA 0.028 4.768 4.740 -0.000 0.000 0.212 191 N C -0.335 175.179 175.510 0.008 0.000 1.127 191 N CA -0.147 52.933 53.050 0.050 0.000 0.834 191 N CB -0.221 38.313 38.487 0.078 0.000 1.014 191 N HN 0.443 nan 8.380 nan 0.000 0.491 192 R N -1.814 118.687 120.500 0.002 0.000 2.734 192 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 192 R C -1.842 174.502 176.300 0.073 0.000 1.021 192 R CA -0.767 55.349 56.100 0.026 0.000 0.893 192 R CB 0.443 30.764 30.300 0.034 0.000 1.244 192 R HN -0.267 nan 8.270 nan 0.000 0.464 193 D N 1.542 121.975 120.400 0.056 0.000 2.341 193 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 193 D C -0.436 175.959 176.300 0.159 0.000 1.106 193 D CA 0.386 54.416 54.000 0.049 0.000 0.905 193 D CB 0.710 41.501 40.800 -0.014 0.000 1.202 193 D HN 0.413 nan 8.370 nan 0.000 0.426 194 F N -1.993 117.920 119.950 -0.061 0.000 2.613 194 F HA 0.569 5.096 4.527 -0.000 0.000 0.310 194 F C -0.735 175.037 175.800 -0.046 0.000 1.085 194 F CA -1.078 56.892 58.000 -0.050 0.000 0.945 194 F CB 1.150 40.118 39.000 -0.053 0.000 1.298 194 F HN -0.005 nan 8.300 nan 0.000 0.455 195 S N 3.490 119.211 115.700 0.035 0.000 2.475 195 S HA 0.438 4.908 4.470 -0.000 0.000 0.281 195 S C -2.566 172.056 174.600 0.038 0.000 1.198 195 S CA -1.087 57.078 58.200 -0.058 0.000 1.063 195 S CB 0.640 63.837 63.200 -0.006 0.000 0.972 195 S HN 0.460 nan 8.310 nan 0.000 0.486 196 P HA 0.126 nan 4.420 nan 0.000 0.271 196 P C -0.417 176.925 177.300 0.070 0.000 1.220 196 P CA -0.476 62.659 63.100 0.058 0.000 0.768 196 P CB 0.242 31.909 31.700 -0.054 0.000 0.848 197 N N 1.851 120.628 118.700 0.128 0.000 2.347 197 N HA -0.001 4.739 4.740 -0.000 0.000 0.253 197 N C 0.402 175.939 175.510 0.045 0.000 1.274 197 N CA -0.005 53.095 53.050 0.083 0.000 0.941 197 N CB -0.203 38.346 38.487 0.104 0.000 1.200 197 N HN 0.134 nan 8.380 nan 0.000 0.514 198 D N -1.032 119.379 120.400 0.019 0.000 2.219 198 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 198 D C 1.394 177.683 176.300 -0.019 0.000 0.970 198 D CA 1.119 55.115 54.000 -0.007 0.000 0.851 198 D CB -0.069 40.726 40.800 -0.008 0.000 0.943 198 D HN 0.708 nan 8.370 nan 0.000 0.488 199 K N 0.428 120.815 120.400 -0.021 0.000 2.057 199 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 199 K C 2.041 178.594 176.600 -0.079 0.000 1.050 199 K CA 0.627 56.856 56.287 -0.097 0.000 0.935 199 K CB -0.030 32.304 32.500 -0.275 0.000 0.715 199 K HN 0.058 nan 8.250 nan 0.000 0.439 200 I N 0.958 121.568 120.570 0.067 0.000 2.118 200 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 200 I C 2.078 178.147 176.117 -0.080 0.000 1.070 200 I CA 1.128 62.461 61.300 0.055 0.000 1.327 200 I CB -0.294 37.777 38.000 0.118 0.000 1.034 200 I HN 0.168 nan 8.210 nan 0.000 0.405 201 L N 0.463 121.639 121.223 -0.078 0.000 2.056 201 L HA -0.236 4.103 4.340 -0.000 0.000 0.207 201 L C 2.131 178.938 176.870 -0.106 0.000 1.078 201 L CA 1.926 56.689 54.840 -0.128 0.000 0.749 201 L CB -0.746 41.240 42.059 -0.123 0.000 0.901 201 L HN 0.240 nan 8.230 nan 0.000 0.433 202 D N -0.826 119.525 120.400 -0.081 0.000 2.117 202 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 202 D C 2.299 178.550 176.300 -0.081 0.000 0.982 202 D CA 1.017 54.984 54.000 -0.054 0.000 0.828 202 D CB 0.026 40.812 40.800 -0.023 0.000 0.967 202 D HN 0.215 nan 8.370 nan 0.000 0.464 203 L N 0.316 121.413 121.223 -0.210 0.000 2.012 203 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 203 L C 2.461 179.138 176.870 -0.321 0.000 1.073 203 L CA 1.416 55.976 54.840 -0.466 0.000 0.748 203 L CB -0.537 40.892 42.059 -1.049 0.000 0.891 203 L HN 0.161 nan 8.230 nan 0.000 0.431 204 E N -0.006 120.067 120.200 -0.211 0.000 2.097 204 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 204 E C 2.059 178.791 176.600 0.220 0.000 1.000 204 E CA 1.514 57.964 56.400 0.083 0.000 0.804 204 E CB -0.088 29.629 29.700 0.028 0.000 0.740 204 E HN 0.538 nan 8.360 nan 0.000 0.454 205 E N 0.125 120.402 120.200 0.128 0.000 2.208 205 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 205 E C 1.136 177.855 176.600 0.198 0.000 0.988 205 E CA 0.407 56.904 56.400 0.163 0.000 0.828 205 E CB 0.155 29.905 29.700 0.083 0.000 0.763 205 E HN 0.173 nan 8.360 nan 0.000 0.478 206 N N -0.552 118.272 118.700 0.206 0.000 2.204 206 N HA -0.024 4.715 4.740 -0.000 0.000 0.219 206 N C 0.653 176.363 175.510 0.334 0.000 1.151 206 N CA -0.124 53.048 53.050 0.204 0.000 0.867 206 N CB 0.238 38.790 38.487 0.109 0.000 1.043 206 N HN 0.229 nan 8.380 nan 0.000 0.516 207 W N 2.332 123.805 121.300 0.287 0.000 2.318 207 W HA -0.099 4.561 4.660 -0.000 0.000 0.313 207 W C 2.073 178.690 176.519 0.164 0.000 1.221 207 W CA 2.050 59.601 57.345 0.344 0.000 1.266 207 W CB -0.665 28.999 29.460 0.340 0.000 1.150 207 W HN 0.039 nan 8.180 nan 0.000 0.496 208 G N 0.228 109.106 108.800 0.131 0.000 2.421 208 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 208 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 208 G C 1.612 176.448 174.900 -0.107 0.000 1.171 208 G CA 1.234 46.263 45.100 -0.119 0.000 0.775 208 G HN 0.291 nan 8.290 nan 0.000 0.543 209 K N -0.212 120.185 120.400 -0.005 0.000 2.057 209 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 209 K C 2.499 179.077 176.600 -0.037 0.000 1.049 209 K CA 0.986 57.262 56.287 -0.018 0.000 0.931 209 K CB -0.247 32.261 32.500 0.012 0.000 0.714 209 K HN 0.337 nan 8.250 nan 0.000 0.440 210 I N 0.636 121.206 120.570 -0.000 0.000 2.179 210 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 210 I C 2.252 178.330 176.117 -0.065 0.000 1.088 210 I CA 1.072 62.371 61.300 -0.001 0.000 1.357 210 I CB -0.197 37.881 38.000 0.131 0.000 1.051 210 I HN 0.065 nan 8.210 nan 0.000 0.409 211 S N 0.190 115.787 115.700 -0.172 0.000 2.359 211 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 211 S C 2.059 176.573 174.600 -0.143 0.000 1.035 211 S CA 2.028 60.084 58.200 -0.239 0.000 1.018 211 S CB -0.453 62.432 63.200 -0.525 0.000 0.876 211 S HN 0.464 nan 8.310 nan 0.000 0.448 212 T N 2.444 116.909 114.554 -0.147 0.000 2.684 212 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 212 T C 2.146 176.833 174.700 -0.021 0.000 1.036 212 T CA 1.359 63.404 62.100 -0.091 0.000 1.148 212 T CB -0.577 68.234 68.868 -0.095 0.000 0.863 212 T HN 0.477 nan 8.240 nan 0.000 0.436 213 A N 0.989 123.784 122.820 -0.042 0.000 1.877 213 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 213 A C 2.311 179.871 177.584 -0.040 0.000 1.186 213 A CA 1.283 53.294 52.037 -0.044 0.000 0.620 213 A CB -0.783 18.175 19.000 -0.070 0.000 0.822 213 A HN 0.526 nan 8.150 nan 0.000 0.443 214 I N -1.312 119.236 120.570 -0.036 0.000 2.179 214 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 214 I C 2.609 178.781 176.117 0.092 0.000 1.088 214 I CA 1.620 62.903 61.300 -0.029 0.000 1.357 214 I CB -0.578 37.418 38.000 -0.007 0.000 1.051 214 I HN 0.540 nan 8.210 nan 0.000 0.409 215 H N 1.162 120.232 119.070 0.001 0.000 2.387 215 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 215 H C 0.953 176.296 175.328 0.024 0.000 1.099 215 H CA 1.875 57.925 56.048 0.004 0.000 1.315 215 H CB 0.080 29.787 29.762 -0.091 0.000 1.380 215 H HN 0.314 nan 8.280 nan 0.000 0.513 216 D N 0.351 120.797 120.400 0.076 0.000 2.349 216 D HA 0.190 4.830 4.640 -0.000 0.000 0.214 216 D C 0.378 176.681 176.300 0.006 0.000 1.063 216 D CA 0.217 54.237 54.000 0.035 0.000 0.847 216 D CB 0.085 40.927 40.800 0.071 0.000 0.933 216 D HN 0.357 nan 8.370 nan 0.000 0.513 217 A N 0.399 123.232 122.820 0.022 0.000 2.462 217 A HA 0.383 4.702 4.320 -0.000 0.000 0.243 217 A C 0.460 178.101 177.584 0.095 0.000 1.076 217 A CA 0.141 52.182 52.037 0.008 0.000 0.773 217 A CB 0.297 19.216 19.000 -0.135 0.000 1.010 217 A HN -0.002 nan 8.150 nan 0.000 0.493 218 T N 3.215 117.801 114.554 0.054 0.000 2.758 218 T HA 0.335 4.685 4.350 -0.000 0.000 0.285 218 T C 0.297 175.054 174.700 0.094 0.000 0.981 218 T CA -0.376 61.767 62.100 0.071 0.000 0.965 218 T CB 0.394 69.274 68.868 0.021 0.000 0.927 218 T HN 0.730 nan 8.240 nan 0.000 0.448 219 N N 2.232 121.025 118.700 0.155 0.000 2.710 219 N HA -0.256 4.483 4.740 -0.000 0.000 0.249 219 N C 1.168 176.762 175.510 0.140 0.000 1.059 219 N CA 1.471 54.612 53.050 0.152 0.000 0.720 219 N CB -1.156 37.370 38.487 0.065 0.000 0.983 219 N HN 1.277 nan 8.380 nan 0.000 0.544 220 G N -2.153 106.722 108.800 0.126 0.000 2.195 220 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.246 220 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.246 220 G C 0.167 174.949 174.900 -0.196 0.000 0.984 220 G CA 0.687 45.663 45.100 -0.206 0.000 0.633 220 G HN 1.105 nan 8.290 nan 0.000 0.525 221 A N 1.023 123.787 122.820 -0.095 0.000 2.309 221 A HA 0.731 5.050 4.320 -0.000 0.000 0.290 221 A C 0.647 178.174 177.584 -0.096 0.000 1.206 221 A CA -0.379 51.607 52.037 -0.084 0.000 0.850 221 A CB 0.317 19.291 19.000 -0.043 0.000 1.118 221 A HN 0.766 nan 8.150 nan 0.000 0.523 222 L N 4.655 125.810 121.223 -0.113 0.000 2.416 222 L HA 0.181 4.520 4.340 -0.000 0.000 0.272 222 L C -0.821 176.007 176.870 -0.069 0.000 1.161 222 L CA -1.428 53.351 54.840 -0.102 0.000 0.845 222 L CB 0.655 42.643 42.059 -0.118 0.000 1.119 222 L HN 0.617 nan 8.230 nan 0.000 0.464 223 P HA -0.123 nan 4.420 nan 0.000 0.218 223 P C -0.291 176.983 177.300 -0.042 0.000 1.148 223 P CA 1.528 64.605 63.100 -0.039 0.000 0.822 223 P CB 0.205 31.887 31.700 -0.029 0.000 0.784 224 K N -1.080 119.289 120.400 -0.052 0.000 2.477 224 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 224 K C -3.080 173.477 176.600 -0.070 0.000 0.952 224 K CA -2.778 53.478 56.287 -0.052 0.000 0.826 224 K CB 0.034 32.507 32.500 -0.044 0.000 1.331 224 K HN -0.228 nan 8.250 nan 0.000 0.437 225 P HA 0.065 nan 4.420 nan 0.000 0.265 225 P C -0.695 176.541 177.300 -0.107 0.000 1.193 225 P CA -0.419 62.626 63.100 -0.092 0.000 0.765 225 P CB 0.315 31.971 31.700 -0.073 0.000 0.823 226 L N 3.680 124.808 121.223 -0.157 0.000 2.272 226 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 226 L C 0.010 176.761 176.870 -0.199 0.000 1.032 226 L CA -0.012 54.724 54.840 -0.173 0.000 0.810 226 L CB 0.530 42.456 42.059 -0.221 0.000 1.205 226 L HN 0.320 nan 8.230 nan 0.000 0.422 227 E N 6.499 126.622 120.200 -0.127 0.000 2.046 227 E HA 0.426 4.776 4.350 -0.000 0.000 0.279 227 E C -0.795 175.759 176.600 -0.077 0.000 0.989 227 E CA -0.208 56.135 56.400 -0.095 0.000 0.798 227 E CB 1.113 30.786 29.700 -0.046 0.000 1.086 227 E HN 0.544 nan 8.360 nan 0.000 0.399 228 L N 1.820 122.994 121.223 -0.082 0.000 2.216 228 L HA 0.574 4.914 4.340 -0.000 0.000 0.260 228 L C -0.026 176.933 176.870 0.148 0.000 1.036 228 L CA -1.193 53.649 54.840 0.004 0.000 0.914 228 L CB 1.307 43.312 42.059 -0.091 0.000 1.501 228 L HN 0.253 nan 8.230 nan 0.000 0.485 229 K N 0.227 120.748 120.400 0.201 0.000 2.316 229 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 229 K C -1.227 175.445 176.600 0.121 0.000 0.934 229 K CA -0.682 55.697 56.287 0.153 0.000 0.802 229 K CB 1.992 34.523 32.500 0.051 0.000 1.171 229 K HN 0.420 nan 8.250 nan 0.000 0.426 230 N N 0.105 118.810 118.700 0.007 0.000 2.381 230 N HA 0.064 4.804 4.740 -0.000 0.000 0.254 230 N C 1.049 176.475 175.510 -0.141 0.000 1.264 230 N CA -0.088 52.846 53.050 -0.194 0.000 0.942 230 N CB 0.700 39.069 38.487 -0.196 0.000 1.190 230 N HN 0.657 nan 8.380 nan 0.000 0.495 231 A N 0.677 123.398 122.820 -0.165 0.000 1.978 231 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 231 A C 1.346 178.917 177.584 -0.021 0.000 1.170 231 A CA 1.964 53.972 52.037 -0.048 0.000 0.636 231 A CB -0.559 18.455 19.000 0.023 0.000 0.810 231 A HN 0.877 nan 8.150 nan 0.000 0.448 232 D N -2.460 117.917 120.400 -0.039 0.000 2.340 232 D HA 0.290 4.929 4.640 -0.000 0.000 0.220 232 D C 1.131 177.422 176.300 -0.016 0.000 1.039 232 D CA 0.928 54.915 54.000 -0.022 0.000 0.866 232 D CB -0.500 40.284 40.800 -0.026 0.000 0.913 232 D HN 0.797 nan 8.370 nan 0.000 0.523 233 G N 0.099 108.888 108.800 -0.018 0.000 2.175 233 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 233 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 233 G C 0.536 175.438 174.900 0.002 0.000 0.982 233 G CA 0.419 45.516 45.100 -0.006 0.000 0.641 233 G HN 0.769 nan 8.290 nan 0.000 0.527 234 T N -1.364 113.189 114.554 -0.002 0.000 2.813 234 T HA 0.516 4.865 4.350 -0.000 0.000 0.297 234 T C 0.409 175.134 174.700 0.042 0.000 1.036 234 T CA 0.339 62.446 62.100 0.011 0.000 1.044 234 T CB 1.858 70.726 68.868 0.001 0.000 0.993 234 T HN 0.515 nan 8.240 nan 0.000 0.535 235 K N 0.574 121.008 120.400 0.056 0.000 2.368 235 K HA 0.201 4.521 4.320 -0.000 0.000 0.282 235 K C -1.275 175.428 176.600 0.173 0.000 1.035 235 K CA -0.619 55.722 56.287 0.090 0.000 0.973 235 K CB 0.332 32.866 32.500 0.057 0.000 0.957 235 K HN 0.701 nan 8.250 nan 0.000 0.474 236 W N 7.845 129.122 121.300 -0.039 0.000 2.424 236 W HA 0.327 4.987 4.660 -0.000 0.000 0.318 236 W C -1.613 174.885 176.519 -0.035 0.000 1.016 236 W CA -1.257 56.063 57.345 -0.042 0.000 1.268 236 W CB 0.643 30.067 29.460 -0.062 0.000 1.297 236 W HN 0.313 nan 8.180 nan 0.000 0.428 237 I N 7.715 128.296 120.570 0.018 0.000 2.312 237 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 237 I C -0.200 175.746 176.117 -0.284 0.000 1.008 237 I CA -1.034 60.176 61.300 -0.149 0.000 1.226 237 I CB 0.719 38.692 38.000 -0.044 0.000 1.371 237 I HN 0.014 nan 8.210 nan 0.000 0.468 238 V N 7.653 127.294 119.914 -0.455 0.000 2.394 238 V HA 0.349 4.469 4.120 -0.000 0.000 0.282 238 V C 0.994 176.944 176.094 -0.239 0.000 1.031 238 V CA -0.301 61.733 62.300 -0.444 0.000 0.881 238 V CB 2.209 33.617 31.823 -0.691 0.000 0.982 238 V HN 0.601 nan 8.190 nan 0.000 0.451 239 L N 3.585 124.715 121.223 -0.155 0.000 2.609 239 L HA 0.405 4.745 4.340 -0.000 0.000 0.230 239 L C 0.910 177.714 176.870 -0.110 0.000 1.064 239 L CA 0.285 55.058 54.840 -0.111 0.000 0.873 239 L CB 0.267 42.284 42.059 -0.069 0.000 1.139 239 L HN 0.502 nan 8.230 nan 0.000 0.490 240 R N -0.987 119.447 120.500 -0.111 0.000 2.795 240 R HA 0.361 4.700 4.340 -0.000 0.000 0.275 240 R C 0.834 177.043 176.300 -0.151 0.000 0.981 240 R CA -0.601 55.425 56.100 -0.123 0.000 0.917 240 R CB 2.607 32.857 30.300 -0.083 0.000 1.202 240 R HN -0.304 nan 8.270 nan 0.000 0.469 241 V N 1.070 120.843 119.914 -0.235 0.000 2.324 241 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 241 V C 1.253 177.271 176.094 -0.127 0.000 1.060 241 V CA 1.979 64.116 62.300 -0.272 0.000 1.042 241 V CB -0.330 31.126 31.823 -0.612 0.000 0.650 241 V HN 0.722 nan 8.190 nan 0.000 0.450 242 D N -0.374 119.974 120.400 -0.086 0.000 2.309 242 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 242 D C 2.204 178.531 176.300 0.045 0.000 0.968 242 D CA 0.822 54.820 54.000 -0.004 0.000 0.882 242 D CB -0.091 40.714 40.800 0.008 0.000 0.918 242 D HN 0.598 nan 8.370 nan 0.000 0.503 243 E N -0.548 119.677 120.200 0.042 0.000 2.158 243 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 243 E C 1.690 178.434 176.600 0.239 0.000 0.982 243 E CA 0.358 56.842 56.400 0.139 0.000 0.823 243 E CB 0.325 30.089 29.700 0.107 0.000 0.766 243 E HN 0.212 nan 8.360 nan 0.000 0.468 244 I N 0.435 121.075 120.570 0.117 0.000 3.790 244 I HA -0.021 4.149 4.170 -0.000 0.000 0.305 244 I C 1.901 178.126 176.117 0.179 0.000 1.253 244 I CA 0.559 61.959 61.300 0.167 0.000 1.355 244 I CB 0.179 38.165 38.000 -0.023 0.000 1.137 244 I HN -0.200 nan 8.210 nan 0.000 0.435 245 K N 1.534 122.000 120.400 0.110 0.000 2.077 245 K HA -0.178 4.142 4.320 -0.000 0.000 0.213 245 K C -0.788 175.898 176.600 0.144 0.000 1.051 245 K CA 2.375 58.729 56.287 0.111 0.000 0.929 245 K CB -1.158 31.389 32.500 0.078 0.000 0.715 245 K HN 0.251 nan 8.250 nan 0.000 0.451 246 P HA -0.111 nan 4.420 nan 0.000 0.222 246 P C 0.029 177.447 177.300 0.197 0.000 1.147 246 P CA 1.175 64.363 63.100 0.147 0.000 0.790 246 P CB 0.045 31.822 31.700 0.129 0.000 0.780 247 D N -1.987 118.567 120.400 0.258 0.000 2.347 247 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 247 D C 0.607 177.147 176.300 0.401 0.000 0.985 247 D CA 0.744 54.956 54.000 0.354 0.000 0.879 247 D CB -0.043 40.982 40.800 0.376 0.000 0.919 247 D HN 0.141 nan 8.370 nan 0.000 0.526 248 M N -0.098 119.671 119.600 0.280 0.000 2.188 248 M HA 0.330 4.810 4.480 -0.000 0.000 0.357 248 M C 1.436 177.801 176.300 0.107 0.000 1.204 248 M CA -0.374 55.043 55.300 0.195 0.000 1.095 248 M CB 1.417 34.105 32.600 0.148 0.000 1.604 248 M HN -0.135 nan 8.290 nan 0.000 0.464 249 G N 3.488 112.303 108.800 0.026 0.000 2.727 249 G HA2 0.432 4.392 3.960 -0.000 0.000 0.203 249 G HA3 0.432 4.392 3.960 -0.000 0.000 0.203 249 G C 0.188 175.089 174.900 0.002 0.000 1.117 249 G CA 0.063 45.165 45.100 0.003 0.000 0.817 249 G HN 0.503 nan 8.290 nan 0.000 0.553 250 L N 0.568 121.794 121.223 0.005 0.000 2.472 250 L HA 0.486 4.825 4.340 -0.000 0.000 0.260 250 L C -1.085 175.918 176.870 0.222 0.000 0.963 250 L CA -0.755 54.144 54.840 0.099 0.000 0.829 250 L CB 2.745 44.869 42.059 0.107 0.000 1.348 250 L HN -0.074 nan 8.230 nan 0.000 0.408 251 L N 1.738 123.043 121.223 0.138 0.000 2.307 251 L HA 0.406 4.746 4.340 -0.000 0.000 0.282 251 L C 0.170 176.994 176.870 -0.078 0.000 1.051 251 L CA -0.630 54.204 54.840 -0.010 0.000 0.804 251 L CB 1.339 43.372 42.059 -0.045 0.000 1.197 251 L HN 0.556 nan 8.230 nan 0.000 0.431 252 N N 1.256 119.566 118.700 -0.651 0.000 2.395 252 N HA -0.117 4.623 4.740 -0.000 0.000 0.246 252 N C -0.651 174.702 175.510 -0.261 0.000 1.246 252 N CA 0.136 52.776 53.050 -0.682 0.000 0.879 252 N CB 0.299 38.007 38.487 -1.298 0.000 1.098 252 N HN 0.335 nan 8.380 nan 0.000 0.444 253 Y N 2.726 122.922 120.300 -0.174 0.000 2.717 253 Y HA 0.249 4.798 4.550 -0.001 0.000 0.330 253 Y C -0.548 175.228 175.900 -0.206 0.000 1.217 253 Y CA 0.181 58.200 58.100 -0.136 0.000 1.506 253 Y CB 0.287 38.701 38.460 -0.077 0.000 1.268 253 Y HN 0.201 nan 8.280 nan 0.000 0.561 254 V N 6.970 126.228 119.914 -1.093 0.000 2.569 254 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 254 V C -0.805 174.517 176.094 -1.286 0.000 1.044 254 V CA -1.321 60.372 62.300 -1.011 0.000 0.874 254 V CB 1.662 32.957 31.823 -0.881 0.000 1.002 254 V HN 0.905 nan 8.190 nan 0.000 0.424 255 N N 3.130 121.300 118.700 -0.883 0.000 2.399 255 N HA 0.707 5.447 4.740 -0.000 0.000 0.250 255 N C 0.394 175.741 175.510 -0.272 0.000 1.272 255 N CA 0.584 53.357 53.050 -0.462 0.000 0.928 255 N CB 0.815 39.248 38.487 -0.089 0.000 1.158 255 N HN 1.365 nan 8.380 nan 0.000 0.463 256 G N -1.240 107.537 108.800 -0.038 0.000 2.631 256 G HA2 0.003 3.963 3.960 -0.000 0.000 0.504 256 G HA3 0.003 3.963 3.960 -0.000 0.000 0.504 256 G C -0.545 174.467 174.900 0.186 0.000 1.306 256 G CA -0.386 44.767 45.100 0.088 0.000 0.897 256 G HN 1.215 nan 8.290 nan 0.000 0.520 257 T N -2.104 112.506 114.554 0.093 0.000 2.922 257 T HA 0.729 5.078 4.350 -0.000 0.000 0.285 257 T C 0.734 175.288 174.700 -0.243 0.000 1.005 257 T CA 0.389 62.478 62.100 -0.019 0.000 1.061 257 T CB 1.136 69.978 68.868 -0.043 0.000 1.007 257 T HN 2.345 nan 8.240 nan 0.000 0.502 258 c N 1.306 119.730 118.600 -0.294 0.000 3.291 258 c HA 0.667 5.237 4.570 -0.000 0.000 0.316 258 c C -0.326 173.579 174.090 -0.309 0.000 1.391 258 c CA -1.188 54.882 56.329 -0.431 0.000 1.394 258 c CB 0.958 43.117 42.510 -0.586 0.000 1.744 258 c HN 1.098 nan 8.230 nan 0.000 0.461 259 Q N 1.102 120.662 119.800 -0.400 0.000 2.286 259 Q HA 0.293 4.633 4.340 -0.000 0.000 0.265 259 Q C 1.235 176.901 176.000 -0.557 0.000 1.080 259 Q CA 0.799 56.301 55.803 -0.502 0.000 0.906 259 Q CB 1.045 29.363 28.738 -0.699 0.000 1.227 259 Q HN 0.968 nan 8.270 nan 0.000 0.409 260 T N 0.265 114.629 114.554 -0.316 0.000 2.985 260 T HA 0.054 4.403 4.350 -0.000 0.000 0.266 260 T C 0.498 175.079 174.700 -0.198 0.000 1.076 260 T CA 0.914 62.886 62.100 -0.214 0.000 1.135 260 T CB 0.236 69.034 68.868 -0.117 0.000 0.890 260 T HN 0.527 nan 8.240 nan 0.000 0.480 261 T N 0.000 114.421 114.554 -0.221 0.000 3.816 261 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 261 T CA 0.000 62.017 62.100 -0.139 0.000 1.349 261 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658