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 3mbo_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLKIGITCYP XVGGSGVVGT ELGKQLAERG HEIHFITSGL PFXXXXXYPN DATA SEQUENCE IYFHEVTVNQ YSVFQYPPYD LALASKMAEV AQRENLDILH VHYAIPHAIC DATA SEQUENCE AYLAKQMIGE RIKIVTTLHG TDITVLGSDP SLNNLIRFGI EQSDVVTAVS DATA SEQUENCE HSLINETHEL VKPNKDIQTV YNFIDERVYF KRDMTQLKKE YGISESEKIL DATA SEQUENCE IHISNFRKVK RVQDVVQAFA KIVTEVDAKL LLVGDGPEFC TILQLVKNLH DATA SEQUENCE IEDRVLFLGK QDNVAELLAM SDLMLLLSEK ESFGLVLLEA MACGVPCIGT DATA SEQUENCE RVGGIPEVIQ HGDTGYLCEV GDTTGVADQA IQLLKDEELH RNMGERARES DATA SEQUENCE VYEQFRSEKI VSQYETIYYD VLRDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.677 176.600 0.128 0.000 0.988 2 K CA 0.000 56.379 56.287 0.153 0.000 0.838 2 K CB 0.000 32.616 32.500 0.194 0.000 1.064 3 L N 2.825 124.174 121.223 0.209 0.000 2.298 3 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 3 L C -0.867 176.033 176.870 0.050 0.000 1.013 3 L CA -0.136 54.737 54.840 0.054 0.000 0.824 3 L CB 1.237 43.220 42.059 -0.127 0.000 1.221 3 L HN -0.073 nan 8.230 nan 0.000 0.418 4 K N 6.074 126.449 120.400 -0.042 0.000 2.267 4 K HA 0.517 4.837 4.320 -0.000 0.000 0.282 4 K C -0.884 175.623 176.600 -0.155 0.000 1.078 4 K CA -0.040 56.216 56.287 -0.052 0.000 0.903 4 K CB 0.781 33.242 32.500 -0.065 0.000 1.111 4 K HN 0.471 nan 8.250 nan 0.000 0.475 5 I N 1.126 121.603 120.570 -0.155 0.000 2.441 5 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 5 I C 0.473 176.470 176.117 -0.199 0.000 0.994 5 I CA -0.959 60.174 61.300 -0.279 0.000 1.144 5 I CB 2.101 39.845 38.000 -0.427 0.000 1.314 5 I HN 0.597 nan 8.210 nan 0.000 0.445 6 G N 6.433 115.098 108.800 -0.224 0.000 2.671 6 G HA2 0.656 4.616 3.960 -0.000 0.000 0.318 6 G HA3 0.656 4.616 3.960 -0.000 0.000 0.318 6 G C -0.867 173.925 174.900 -0.181 0.000 1.250 6 G CA -0.265 44.739 45.100 -0.159 0.000 1.028 6 G HN 0.357 nan 8.290 nan 0.000 0.501 7 I N 1.558 121.957 120.570 -0.285 0.000 2.440 7 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 7 I C 0.324 176.324 176.117 -0.194 0.000 0.995 7 I CA 0.178 61.307 61.300 -0.285 0.000 1.306 7 I CB 2.134 39.794 38.000 -0.567 0.000 1.407 7 I HN 0.256 nan 8.210 nan 0.000 0.501 8 T N 5.277 119.782 114.554 -0.081 0.000 2.937 8 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 8 T C -0.832 173.726 174.700 -0.237 0.000 0.991 8 T CA -0.547 61.479 62.100 -0.125 0.000 0.990 8 T CB 0.834 69.640 68.868 -0.104 0.000 0.991 8 T HN 0.820 nan 8.240 nan 0.000 0.440 9 C N 1.348 120.449 119.300 -0.332 0.000 3.316 9 C HA 0.777 5.237 4.460 -0.000 0.000 0.360 9 C C -1.555 173.230 174.990 -0.342 0.000 1.560 9 C CA -1.269 57.490 59.018 -0.432 0.000 1.229 9 C CB 0.237 27.734 27.740 -0.406 0.000 1.823 9 C HN 0.687 nan 8.230 nan 0.000 0.440 10 Y N 2.018 122.224 120.300 -0.156 0.000 2.304 10 Y HA 0.526 5.076 4.550 -0.000 0.000 0.328 10 Y C -1.616 174.231 175.900 -0.088 0.000 1.123 10 Y CA -1.440 56.621 58.100 -0.065 0.000 1.218 10 Y CB 0.141 38.561 38.460 -0.067 0.000 1.207 10 Y HN 0.533 nan 8.280 nan 0.000 0.495 14 G N 0.916 109.644 108.800 -0.121 0.000 2.744 14 G HA2 0.213 4.173 3.960 -0.000 0.000 0.211 14 G HA3 0.213 4.173 3.960 -0.000 0.000 0.211 14 G C 1.160 176.001 174.900 -0.099 0.000 1.143 14 G CA 0.971 46.018 45.100 -0.088 0.000 0.788 14 G HN 1.221 nan 8.290 nan 0.000 0.534 15 G N 0.353 109.083 108.800 -0.116 0.000 2.492 15 G HA2 0.029 3.989 3.960 -0.000 0.000 0.214 15 G HA3 0.029 3.989 3.960 -0.000 0.000 0.214 15 G C 1.876 176.660 174.900 -0.194 0.000 1.147 15 G CA 1.087 46.120 45.100 -0.112 0.000 0.809 15 G HN 0.369 nan 8.290 nan 0.000 0.533 16 S N 0.184 115.751 115.700 -0.221 0.000 2.388 16 S HA 0.212 4.682 4.470 -0.000 0.000 0.223 16 S C 1.577 175.985 174.600 -0.320 0.000 1.034 16 S CA 0.447 58.451 58.200 -0.327 0.000 0.963 16 S CB -0.007 63.123 63.200 -0.116 0.000 0.827 16 S HN 0.515 nan 8.310 nan 0.000 0.481 17 G N 0.437 109.132 108.800 -0.175 0.000 2.532 17 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 17 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 17 G C 0.943 175.752 174.900 -0.152 0.000 1.349 17 G CA 0.110 45.114 45.100 -0.161 0.000 1.038 17 G HN 0.937 nan 8.290 nan 0.000 0.518 18 V N -3.443 116.410 119.914 -0.103 0.000 0.456 18 V HA -0.356 3.764 4.120 -0.000 0.000 0.092 18 V C 2.006 178.053 176.094 -0.078 0.000 2.503 18 V CA 2.992 65.254 62.300 -0.064 0.000 3.694 18 V CB -2.041 29.759 31.823 -0.040 0.000 0.970 18 V HN 1.015 nan 8.190 nan 0.000 1.019 19 V N 1.618 121.430 119.914 -0.170 0.000 2.270 19 V HA 0.085 4.205 4.120 -0.000 0.000 0.245 19 V C 3.035 179.024 176.094 -0.175 0.000 1.043 19 V CA 2.908 65.057 62.300 -0.250 0.000 1.014 19 V CB -1.498 30.157 31.823 -0.279 0.000 0.645 19 V HN 1.106 nan 8.190 nan 0.000 0.447 20 G N -0.338 108.265 108.800 -0.328 0.000 2.471 20 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 20 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 20 G C 1.595 176.388 174.900 -0.177 0.000 1.125 20 G CA 1.395 46.180 45.100 -0.525 0.000 0.775 20 G HN 0.501 nan 8.290 nan 0.000 0.548 21 T N 1.070 115.603 114.554 -0.035 0.000 2.698 21 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 21 T C 2.162 176.970 174.700 0.180 0.000 1.044 21 T CA 1.098 63.295 62.100 0.162 0.000 1.149 21 T CB -0.125 68.777 68.868 0.056 0.000 0.864 21 T HN 0.176 nan 8.240 nan 0.000 0.419 22 E N 1.186 121.487 120.200 0.168 0.000 2.160 22 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 22 E C 2.189 178.957 176.600 0.280 0.000 0.991 22 E CA 0.562 57.114 56.400 0.253 0.000 0.810 22 E CB -0.492 29.473 29.700 0.442 0.000 0.742 22 E HN 0.280 nan 8.360 nan 0.000 0.466 23 L N 0.720 122.141 121.223 0.330 0.000 2.046 23 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 23 L C 2.148 179.074 176.870 0.093 0.000 1.077 23 L CA 2.323 57.298 54.840 0.225 0.000 0.747 23 L CB -0.936 41.198 42.059 0.126 0.000 0.896 23 L HN 0.101 nan 8.230 nan 0.000 0.432 24 G N -0.988 107.858 108.800 0.076 0.000 2.394 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 24 G C 1.678 176.683 174.900 0.176 0.000 1.165 24 G CA 0.648 45.795 45.100 0.079 0.000 0.784 24 G HN 0.438 nan 8.290 nan 0.000 0.535 25 K N 0.134 120.614 120.400 0.133 0.000 2.074 25 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 25 K C 2.302 178.866 176.600 -0.062 0.000 1.048 25 K CA 1.600 57.800 56.287 -0.145 0.000 0.926 25 K CB -0.131 32.279 32.500 -0.152 0.000 0.713 25 K HN 0.379 nan 8.250 nan 0.000 0.444 26 Q N -0.297 119.528 119.800 0.041 0.000 2.356 26 Q HA 0.101 4.441 4.340 -0.000 0.000 0.205 26 Q C 1.826 177.887 176.000 0.101 0.000 0.901 26 Q CA -0.039 55.803 55.803 0.066 0.000 0.938 26 Q CB 0.473 29.228 28.738 0.028 0.000 1.081 26 Q HN 0.300 nan 8.270 nan 0.000 0.517 27 L N -0.038 121.257 121.223 0.119 0.000 2.270 27 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 27 L C 2.266 179.259 176.870 0.204 0.000 1.104 27 L CA 0.566 55.523 54.840 0.196 0.000 0.804 27 L CB -0.148 41.999 42.059 0.147 0.000 0.937 27 L HN 0.173 nan 8.230 nan 0.000 0.450 28 A N -0.232 122.668 122.820 0.133 0.000 2.015 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 28 A C 2.056 179.711 177.584 0.119 0.000 1.163 28 A CA 1.278 53.386 52.037 0.119 0.000 0.646 28 A CB -0.265 18.795 19.000 0.100 0.000 0.806 28 A HN 0.431 nan 8.150 nan 0.000 0.448 29 E N -0.573 119.703 120.200 0.128 0.000 2.285 29 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 29 E C 1.743 178.386 176.600 0.071 0.000 0.997 29 E CA 0.382 56.849 56.400 0.111 0.000 0.845 29 E CB -0.014 29.760 29.700 0.123 0.000 0.782 29 E HN 0.509 nan 8.360 nan 0.000 0.491 30 R N -0.645 119.901 120.500 0.076 0.000 2.317 30 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 30 R C 1.103 177.348 176.300 -0.092 0.000 0.914 30 R CA 0.619 56.736 56.100 0.028 0.000 1.060 30 R CB 0.882 31.241 30.300 0.099 0.000 1.015 30 R HN 0.245 nan 8.270 nan 0.000 0.498 31 G N 0.209 108.971 108.800 -0.064 0.000 2.481 31 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.200 31 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.200 31 G C 0.123 174.981 174.900 -0.071 0.000 1.012 31 G CA -0.563 44.477 45.100 -0.100 0.000 0.676 31 G HN 0.313 nan 8.290 nan 0.000 0.488 32 H N 1.521 120.636 119.070 0.076 0.000 2.913 32 H HA 0.285 4.841 4.556 -0.000 0.000 0.365 32 H C 0.344 175.697 175.328 0.040 0.000 1.155 32 H CA 0.869 56.953 56.048 0.059 0.000 1.417 32 H CB 0.672 30.464 29.762 0.051 0.000 1.386 32 H HN 0.505 nan 8.280 nan 0.000 0.614 33 E N 2.327 122.637 120.200 0.185 0.000 2.130 33 E HA 0.177 4.527 4.350 -0.000 0.000 0.284 33 E C -0.678 176.017 176.600 0.159 0.000 1.018 33 E CA -0.674 55.815 56.400 0.149 0.000 0.817 33 E CB 0.283 30.110 29.700 0.211 0.000 1.078 33 E HN 0.280 nan 8.360 nan 0.000 0.396 34 I N 4.955 125.576 120.570 0.085 0.000 2.378 34 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 34 I C -0.163 176.029 176.117 0.124 0.000 0.992 34 I CA -0.542 60.794 61.300 0.059 0.000 1.154 34 I CB 1.170 39.171 38.000 0.002 0.000 1.315 34 I HN 0.554 nan 8.210 nan 0.000 0.448 35 H N 6.351 125.424 119.070 0.006 0.000 2.595 35 H HA 0.335 4.891 4.556 -0.000 0.000 0.313 35 H C -1.022 174.367 175.328 0.102 0.000 1.023 35 H CA -0.432 55.728 56.048 0.187 0.000 1.218 35 H CB 1.334 31.188 29.762 0.153 0.000 1.403 35 H HN 0.340 nan 8.280 nan 0.000 0.477 36 F N 4.161 124.303 119.950 0.320 0.000 2.404 36 F HA 0.210 4.736 4.527 -0.000 0.000 0.359 36 F C 0.605 176.565 175.800 0.267 0.000 1.134 36 F CA -0.406 57.741 58.000 0.245 0.000 1.160 36 F CB 0.264 39.428 39.000 0.275 0.000 1.186 36 F HN 0.330 nan 8.300 nan 0.000 0.526 37 I N 3.497 124.209 120.570 0.235 0.000 2.291 37 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 37 I C 0.184 176.381 176.117 0.133 0.000 1.050 37 I CA -0.005 61.400 61.300 0.176 0.000 1.245 37 I CB 1.138 39.162 38.000 0.039 0.000 1.405 37 I HN 0.495 nan 8.210 nan 0.000 0.478 38 T N 2.076 116.727 114.554 0.161 0.000 2.840 38 T HA 0.195 4.545 4.350 -0.000 0.000 0.317 38 T C 0.777 175.571 174.700 0.156 0.000 1.401 38 T CA -0.262 61.914 62.100 0.127 0.000 1.028 38 T CB 1.513 70.422 68.868 0.068 0.000 1.317 38 T HN 0.557 nan 8.240 nan 0.000 0.495 39 S N 0.819 116.647 115.700 0.214 0.000 2.489 39 S HA 0.347 4.817 4.470 -0.000 0.000 0.228 39 S C 1.053 175.711 174.600 0.097 0.000 0.995 39 S CA 0.313 58.647 58.200 0.224 0.000 0.934 39 S CB -0.079 63.301 63.200 0.300 0.000 0.771 39 S HN 1.007 nan 8.310 nan 0.000 0.522 40 G N 0.251 109.080 108.800 0.047 0.000 2.600 40 G HA2 0.672 4.632 3.960 -0.000 0.000 0.303 40 G HA3 0.672 4.632 3.960 -0.000 0.000 0.303 40 G C -1.646 173.201 174.900 -0.089 0.000 1.253 40 G CA -1.004 44.089 45.100 -0.013 0.000 0.974 40 G HN 0.325 nan 8.290 nan 0.000 0.483 41 L N 1.690 122.857 121.223 -0.095 0.000 2.301 41 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 41 L C -1.550 175.233 176.870 -0.145 0.000 1.022 41 L CA -1.318 53.432 54.840 -0.150 0.000 0.854 41 L CB 1.909 43.939 42.059 -0.048 0.000 1.226 41 L HN 0.512 nan 8.230 nan 0.000 0.429 42 P HA 0.368 nan 4.420 nan 0.000 0.326 42 P C -0.278 176.945 177.300 -0.128 0.000 1.190 42 P CA 0.306 63.314 63.100 -0.154 0.000 1.076 42 P CB 0.694 32.301 31.700 -0.154 0.000 1.454 50 P HA 0.049 nan 4.420 nan 0.000 0.237 50 P C 0.110 177.378 177.300 -0.054 0.000 1.178 50 P CA 1.008 64.099 63.100 -0.015 0.000 0.766 50 P CB 0.337 32.033 31.700 -0.007 0.000 0.876 51 N N -0.170 118.483 118.700 -0.077 0.000 2.433 51 N HA 0.230 4.970 4.740 -0.000 0.000 0.270 51 N C -0.556 174.760 175.510 -0.324 0.000 1.354 51 N CA -0.295 52.642 53.050 -0.189 0.000 0.889 51 N CB 0.202 38.668 38.487 -0.036 0.000 1.285 51 N HN 0.213 nan 8.380 nan 0.000 0.503 52 I N -2.742 117.558 120.570 -0.451 0.000 2.582 52 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 52 I C -1.550 174.153 176.117 -0.689 0.000 1.066 52 I CA -0.947 60.100 61.300 -0.421 0.000 1.053 52 I CB 1.573 39.528 38.000 -0.075 0.000 1.241 52 I HN -0.219 nan 8.210 nan 0.000 0.421 53 Y N 4.703 124.909 120.300 -0.157 0.000 2.462 53 Y HA 0.617 5.167 4.550 -0.000 0.000 0.346 53 Y C -0.596 175.300 175.900 -0.007 0.000 0.976 53 Y CA -1.196 56.743 58.100 -0.269 0.000 1.044 53 Y CB 1.454 39.729 38.460 -0.309 0.000 1.230 53 Y HN 0.448 nan 8.280 nan 0.000 0.455 54 F N 1.920 121.898 119.950 0.047 0.000 2.380 54 F HA 0.480 5.007 4.527 0.000 0.000 0.321 54 F C 0.274 175.974 175.800 -0.167 0.000 1.103 54 F CA -0.772 57.256 58.000 0.046 0.000 1.067 54 F CB 1.078 40.076 39.000 -0.003 0.000 1.265 54 F HN 0.388 nan 8.300 nan 0.000 0.517 55 H N 1.132 120.405 119.070 0.338 0.000 3.018 55 H HA 0.069 4.625 4.556 -0.000 0.000 0.334 55 H C 0.473 175.890 175.328 0.147 0.000 0.983 55 H CA -0.404 55.768 56.048 0.207 0.000 1.363 55 H CB 1.961 31.838 29.762 0.190 0.000 1.668 55 H HN 0.676 nan 8.280 nan 0.000 0.513 56 E N 2.251 122.561 120.200 0.184 0.000 2.048 56 E HA -0.122 4.228 4.350 -0.000 0.000 0.202 56 E C 0.657 177.339 176.600 0.137 0.000 1.021 56 E CA 1.373 57.849 56.400 0.127 0.000 0.825 56 E CB 0.119 29.873 29.700 0.090 0.000 0.756 56 E HN 0.582 nan 8.360 nan 0.000 0.454 57 V N 1.237 121.238 119.914 0.146 0.000 5.925 57 V HA -0.243 3.877 4.120 -0.000 0.000 0.321 57 V C 0.132 176.301 176.094 0.125 0.000 0.499 57 V CA 0.870 63.253 62.300 0.137 0.000 0.667 57 V CB -2.885 29.041 31.823 0.172 0.000 0.336 57 V HN 0.213 nan 8.190 nan 0.000 1.132 58 T N -0.402 114.200 114.554 0.080 0.000 2.939 58 T HA 0.185 4.535 4.350 -0.000 0.000 0.312 58 T C 0.860 175.582 174.700 0.037 0.000 1.064 58 T CA 0.811 62.937 62.100 0.043 0.000 1.136 58 T CB 2.054 70.924 68.868 0.002 0.000 1.035 58 T HN 0.671 nan 8.240 nan 0.000 0.538 59 V N 2.458 122.383 119.914 0.018 0.000 3.477 59 V HA 0.087 4.207 4.120 -0.000 0.000 0.297 59 V C 1.399 177.342 176.094 -0.251 0.000 1.433 59 V CA -0.124 62.181 62.300 0.007 0.000 1.052 59 V CB -0.233 31.677 31.823 0.144 0.000 0.895 59 V HN 0.728 nan 8.190 nan 0.000 0.438 60 N N 1.777 120.267 118.700 -0.350 0.000 2.635 60 N HA -0.062 4.678 4.740 -0.000 0.000 0.191 60 N C 0.581 175.336 175.510 -1.258 0.000 1.155 60 N CA 0.486 53.075 53.050 -0.768 0.000 0.927 60 N CB -0.034 38.281 38.487 -0.287 0.000 0.976 60 N HN 0.658 nan 8.380 nan 0.000 0.448 61 Q N 1.246 120.559 119.800 -0.811 0.000 2.534 61 Q HA 0.077 4.417 4.340 -0.000 0.000 0.223 61 Q C -0.982 174.765 176.000 -0.423 0.000 1.239 61 Q CA -0.191 55.302 55.803 -0.517 0.000 0.936 61 Q CB -1.073 27.537 28.738 -0.212 0.000 1.457 61 Q HN 0.264 nan 8.270 nan 0.000 0.547 62 Y N -1.403 118.833 120.300 -0.107 0.000 2.332 62 Y HA 0.700 5.249 4.550 -0.000 0.000 0.325 62 Y C -0.480 175.521 175.900 0.169 0.000 1.054 62 Y CA -1.562 56.516 58.100 -0.037 0.000 1.119 62 Y CB 1.128 39.220 38.460 -0.612 0.000 1.168 62 Y HN 0.293 nan 8.280 nan 0.000 0.439 63 S N 2.332 118.285 115.700 0.423 0.000 2.603 63 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 63 S C -0.454 174.289 174.600 0.238 0.000 1.168 63 S CA -0.139 58.258 58.200 0.327 0.000 0.963 63 S CB 1.328 64.643 63.200 0.191 0.000 1.078 63 S HN 2.043 nan 8.310 nan 0.000 0.477 64 V N 5.492 125.502 119.914 0.160 0.000 5.767 64 V HA -0.195 3.925 4.120 -0.000 0.000 0.311 64 V C -0.678 175.480 176.094 0.107 0.000 0.532 64 V CA 2.049 64.390 62.300 0.067 0.000 0.659 64 V CB -1.964 29.908 31.823 0.082 0.000 0.353 64 V HN 1.172 nan 8.190 nan 0.000 1.082 65 F N 1.314 121.293 119.950 0.049 0.000 2.334 65 F HA 0.701 5.228 4.527 -0.000 0.000 0.365 65 F C 0.738 176.511 175.800 -0.044 0.000 1.124 65 F CA 0.004 58.053 58.000 0.082 0.000 1.166 65 F CB 1.211 40.348 39.000 0.228 0.000 1.355 65 F HN 0.323 nan 8.300 nan 0.000 0.532 66 Q N 2.752 122.440 119.800 -0.186 0.000 2.259 66 Q HA 0.167 4.507 4.340 -0.000 0.000 0.201 66 Q C -0.845 174.849 176.000 -0.510 0.000 0.938 66 Q CA 0.632 56.141 55.803 -0.490 0.000 0.872 66 Q CB 0.329 28.715 28.738 -0.586 0.000 0.971 66 Q HN 0.746 nan 8.270 nan 0.000 0.494 67 Y N 0.502 120.886 120.300 0.140 0.000 2.363 67 Y HA 0.377 4.927 4.550 -0.000 0.000 0.325 67 Y C -2.315 173.743 175.900 0.263 0.000 0.984 67 Y CA -3.283 54.917 58.100 0.168 0.000 1.248 67 Y CB 1.259 39.788 38.460 0.116 0.000 1.116 67 Y HN 0.043 nan 8.280 nan 0.000 0.470 68 P HA 0.125 nan 4.420 nan 0.000 0.264 68 P C -2.483 175.014 177.300 0.329 0.000 1.236 68 P CA -1.154 62.194 63.100 0.414 0.000 0.811 68 P CB 0.172 32.088 31.700 0.361 0.000 0.840 69 P HA -0.030 nan 4.420 nan 0.000 0.258 69 P C -0.012 177.400 177.300 0.187 0.000 1.563 69 P CA 0.102 63.316 63.100 0.190 0.000 1.241 69 P CB -0.386 31.391 31.700 0.130 0.000 1.811 70 Y N 2.913 123.270 120.300 0.095 0.000 2.347 70 Y HA -0.062 4.488 4.550 -0.000 0.000 0.294 70 Y C 1.542 177.476 175.900 0.056 0.000 1.117 70 Y CA 1.262 59.409 58.100 0.078 0.000 1.184 70 Y CB -0.128 38.391 38.460 0.098 0.000 1.047 70 Y HN 0.073 nan 8.280 nan 0.000 0.546 71 D N 0.515 120.788 120.400 -0.212 0.000 2.097 71 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 71 D C 2.089 178.276 176.300 -0.187 0.000 0.984 71 D CA 1.267 55.081 54.000 -0.310 0.000 0.826 71 D CB -0.040 40.685 40.800 -0.126 0.000 0.973 71 D HN 0.287 nan 8.370 nan 0.000 0.460 72 L N 1.028 122.204 121.223 -0.079 0.000 2.131 72 L HA -0.062 4.277 4.340 -0.000 0.000 0.210 72 L C 2.511 179.352 176.870 -0.049 0.000 1.092 72 L CA 0.900 55.714 54.840 -0.044 0.000 0.759 72 L CB -1.612 40.444 42.059 -0.005 0.000 0.903 72 L HN -0.066 nan 8.230 nan 0.000 0.435 73 A N -0.541 122.248 122.820 -0.050 0.000 1.929 73 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 73 A C 2.298 179.845 177.584 -0.062 0.000 1.176 73 A CA 1.165 53.183 52.037 -0.031 0.000 0.628 73 A CB -0.492 18.519 19.000 0.019 0.000 0.816 73 A HN 0.327 nan 8.150 nan 0.000 0.444 74 L N -0.109 121.012 121.223 -0.169 0.000 2.005 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 74 L C 2.618 179.427 176.870 -0.101 0.000 1.072 74 L CA 2.230 56.964 54.840 -0.176 0.000 0.744 74 L CB -0.857 40.959 42.059 -0.404 0.000 0.895 74 L HN 0.297 nan 8.230 nan 0.000 0.433 75 A N -1.649 121.108 122.820 -0.106 0.000 2.084 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 75 A C 2.495 180.048 177.584 -0.052 0.000 1.161 75 A CA 1.945 53.944 52.037 -0.063 0.000 0.653 75 A CB -0.918 18.053 19.000 -0.048 0.000 0.802 75 A HN 0.575 nan 8.150 nan 0.000 0.457 76 S N -1.005 114.667 115.700 -0.047 0.000 2.371 76 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 76 S C 2.093 176.675 174.600 -0.030 0.000 1.036 76 S CA 1.540 59.719 58.200 -0.034 0.000 0.965 76 S CB -0.199 62.987 63.200 -0.023 0.000 0.845 76 S HN 0.445 nan 8.310 nan 0.000 0.475 77 K N 1.312 121.699 120.400 -0.021 0.000 2.152 77 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 77 K C 1.981 178.548 176.600 -0.054 0.000 1.048 77 K CA 1.482 57.762 56.287 -0.011 0.000 0.933 77 K CB -0.418 32.100 32.500 0.031 0.000 0.721 77 K HN 0.430 nan 8.250 nan 0.000 0.447 78 M N -0.849 118.717 119.600 -0.056 0.000 2.117 78 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 78 M C 2.128 178.377 176.300 -0.085 0.000 1.065 78 M CA 1.751 57.005 55.300 -0.076 0.000 1.114 78 M CB -0.276 32.288 32.600 -0.060 0.000 1.361 78 M HN 0.225 nan 8.290 nan 0.000 0.408 79 A N -0.145 122.633 122.820 -0.069 0.000 1.930 79 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 79 A C 2.011 179.557 177.584 -0.063 0.000 1.175 79 A CA 1.775 53.771 52.037 -0.068 0.000 0.627 79 A CB -0.694 18.271 19.000 -0.058 0.000 0.815 79 A HN 0.573 nan 8.150 nan 0.000 0.443 80 E N 0.045 120.213 120.200 -0.053 0.000 2.028 80 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 80 E C 1.810 178.375 176.600 -0.059 0.000 0.988 80 E CA 1.651 58.028 56.400 -0.039 0.000 0.799 80 E CB -0.141 29.552 29.700 -0.011 0.000 0.755 80 E HN 0.289 nan 8.360 nan 0.000 0.447 81 V N 1.165 121.010 119.914 -0.114 0.000 2.594 81 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 81 V C 2.280 178.279 176.094 -0.159 0.000 1.069 81 V CA 1.696 63.888 62.300 -0.181 0.000 1.082 81 V CB -0.504 31.073 31.823 -0.410 0.000 0.680 81 V HN 0.424 nan 8.190 nan 0.000 0.469 82 A N -1.368 121.368 122.820 -0.140 0.000 2.238 82 A HA -0.008 4.312 4.320 -0.000 0.000 0.210 82 A C 2.095 179.616 177.584 -0.104 0.000 1.179 82 A CA 0.808 52.761 52.037 -0.139 0.000 0.827 82 A CB -0.089 18.835 19.000 -0.128 0.000 0.856 82 A HN 0.543 nan 8.150 nan 0.000 0.488 83 Q N -0.461 119.291 119.800 -0.079 0.000 2.392 83 Q HA 0.002 4.342 4.340 -0.000 0.000 0.219 83 Q C 2.034 178.008 176.000 -0.043 0.000 0.895 83 Q CA 0.720 56.488 55.803 -0.058 0.000 0.929 83 Q CB 0.208 28.917 28.738 -0.048 0.000 1.077 83 Q HN 0.759 nan 8.270 nan 0.000 0.532 84 R N -0.785 119.694 120.500 -0.036 0.000 2.146 84 R HA 0.120 4.460 4.340 -0.000 0.000 0.206 84 R C 1.215 177.507 176.300 -0.012 0.000 1.049 84 R CA 0.814 56.906 56.100 -0.014 0.000 1.029 84 R CB 0.035 30.341 30.300 0.009 0.000 0.949 84 R HN -0.008 nan 8.270 nan 0.000 0.471 85 E N 0.877 121.056 120.200 -0.034 0.000 2.472 85 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 85 E C -0.377 176.158 176.600 -0.108 0.000 1.033 85 E CA 0.052 56.422 56.400 -0.050 0.000 0.886 85 E CB 0.048 29.702 29.700 -0.076 0.000 0.944 85 E HN 0.397 nan 8.360 nan 0.000 0.492 86 N N 0.841 119.479 118.700 -0.103 0.000 2.756 86 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 86 N C -0.770 174.669 175.510 -0.118 0.000 1.062 86 N CA 0.098 53.092 53.050 -0.093 0.000 0.696 86 N CB -1.641 36.813 38.487 -0.055 0.000 0.946 86 N HN 0.118 nan 8.380 nan 0.000 0.548 87 L N -0.135 120.990 121.223 -0.164 0.000 2.516 87 L HA -0.037 4.303 4.340 -0.000 0.000 0.288 87 L C 1.416 178.203 176.870 -0.139 0.000 1.246 87 L CA 0.452 55.185 54.840 -0.177 0.000 0.844 87 L CB 0.208 42.139 42.059 -0.213 0.000 1.106 87 L HN 0.313 nan 8.230 nan 0.000 0.509 88 D N 1.037 121.348 120.400 -0.149 0.000 2.216 88 D HA 0.233 4.873 4.640 -0.000 0.000 0.208 88 D C 0.024 176.233 176.300 -0.151 0.000 0.960 88 D CA 0.900 54.817 54.000 -0.139 0.000 0.861 88 D CB 0.391 41.097 40.800 -0.157 0.000 0.985 88 D HN 0.261 nan 8.370 nan 0.000 0.493 89 I N 0.532 120.986 120.570 -0.193 0.000 2.828 89 I HA 0.261 4.431 4.170 -0.000 0.000 0.302 89 I C -1.340 174.666 176.117 -0.185 0.000 1.101 89 I CA -0.902 60.278 61.300 -0.199 0.000 1.031 89 I CB 3.068 40.877 38.000 -0.317 0.000 1.231 89 I HN -0.143 nan 8.210 nan 0.000 0.427 90 L N 5.024 126.166 121.223 -0.136 0.000 2.442 90 L HA 0.387 4.727 4.340 -0.000 0.000 0.261 90 L C -1.045 175.783 176.870 -0.070 0.000 1.000 90 L CA -0.304 54.471 54.840 -0.108 0.000 0.882 90 L CB 0.772 42.776 42.059 -0.092 0.000 1.207 90 L HN 0.685 nan 8.230 nan 0.000 0.443 91 H N 2.896 121.872 119.070 -0.156 0.000 2.620 91 H HA 0.618 5.174 4.556 -0.000 0.000 0.313 91 H C -0.994 174.308 175.328 -0.044 0.000 1.075 91 H CA -0.238 55.753 56.048 -0.096 0.000 1.397 91 H CB 1.208 30.914 29.762 -0.093 0.000 1.446 91 H HN 0.331 nan 8.280 nan 0.000 0.493 92 V N 5.324 125.138 119.914 -0.166 0.000 2.962 92 V HA 0.296 4.416 4.120 -0.000 0.000 0.313 92 V C -0.413 175.642 176.094 -0.065 0.000 1.099 92 V CA -0.933 61.366 62.300 -0.001 0.000 0.971 92 V CB 2.081 33.880 31.823 -0.039 0.000 1.028 92 V HN 0.864 nan 8.190 nan 0.000 0.430 93 H N 1.203 120.261 119.070 -0.020 0.000 2.747 93 H HA 0.485 5.041 4.556 -0.000 0.000 0.371 93 H C -1.314 174.150 175.328 0.227 0.000 1.161 93 H CA -0.594 55.532 56.048 0.131 0.000 1.167 93 H CB 1.799 31.621 29.762 0.099 0.000 1.732 93 H HN 0.666 nan 8.280 nan 0.000 0.544 94 Y N 0.239 120.704 120.300 0.275 0.000 2.654 94 Y HA -0.285 4.265 4.550 -0.000 0.000 0.054 94 Y C 0.903 176.927 175.900 0.207 0.000 1.828 94 Y CA 0.318 58.565 58.100 0.245 0.000 1.303 94 Y CB -0.560 38.074 38.460 0.290 0.000 1.953 94 Y HN 0.884 nan 8.280 nan 0.000 0.278 95 A N 4.614 127.425 122.820 -0.015 0.000 1.933 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 95 A C 1.955 179.567 177.584 0.048 0.000 1.175 95 A CA 1.765 53.800 52.037 -0.004 0.000 0.628 95 A CB -0.223 18.722 19.000 -0.091 0.000 0.814 95 A HN 0.727 nan 8.150 nan 0.000 0.444 96 I N 0.150 120.765 120.570 0.075 0.000 2.133 96 I HA -0.116 4.054 4.170 -0.000 0.000 0.238 96 I C -0.300 175.851 176.117 0.057 0.000 1.074 96 I CA 1.557 62.906 61.300 0.083 0.000 1.342 96 I CB -2.012 36.058 38.000 0.116 0.000 1.053 96 I HN 0.204 nan 8.210 nan 0.000 0.404 97 P HA -0.060 nan 4.420 nan 0.000 0.216 97 P C 1.132 178.283 177.300 -0.248 0.000 1.156 97 P CA 1.424 64.419 63.100 -0.175 0.000 0.855 97 P CB -0.168 31.319 31.700 -0.356 0.000 0.786 98 H N -1.581 117.501 119.070 0.019 0.000 2.529 98 H HA 0.496 5.052 4.556 -0.000 0.000 0.277 98 H C 1.255 176.575 175.328 -0.013 0.000 1.004 98 H CA 0.441 56.471 56.048 -0.031 0.000 1.167 98 H CB 0.185 29.910 29.762 -0.061 0.000 1.445 98 H HN 0.101 nan 8.280 nan 0.000 0.554 99 A N 1.160 124.039 122.820 0.099 0.000 1.942 99 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 99 A C 2.110 179.738 177.584 0.073 0.000 1.214 99 A CA 0.143 52.214 52.037 0.057 0.000 0.686 99 A CB -0.129 18.882 19.000 0.018 0.000 0.871 99 A HN 0.105 nan 8.150 nan 0.000 0.460 100 I N 0.130 120.750 120.570 0.083 0.000 2.361 100 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 100 I C 2.377 178.579 176.117 0.143 0.000 1.133 100 I CA 0.938 62.323 61.300 0.141 0.000 1.413 100 I CB -0.528 37.535 38.000 0.105 0.000 1.073 100 I HN 0.381 nan 8.210 nan 0.000 0.424 101 C N 0.255 119.591 119.300 0.060 0.000 2.429 101 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 101 C C 3.106 178.116 174.990 0.033 0.000 1.262 101 C CA 0.947 59.975 59.018 0.017 0.000 1.733 101 C CB -1.433 26.281 27.740 -0.042 0.000 2.010 101 C HN 0.600 nan 8.230 nan 0.000 0.483 102 A N -0.929 121.922 122.820 0.051 0.000 1.930 102 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 102 A C 1.966 179.573 177.584 0.039 0.000 1.175 102 A CA 1.515 53.567 52.037 0.025 0.000 0.627 102 A CB -0.957 18.051 19.000 0.014 0.000 0.815 102 A HN 0.673 nan 8.150 nan 0.000 0.443 103 Y N 0.798 121.087 120.300 -0.019 0.000 2.207 103 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 103 Y C 1.870 177.777 175.900 0.012 0.000 1.156 103 Y CA 1.826 59.922 58.100 -0.007 0.000 1.182 103 Y CB -0.244 38.236 38.460 0.033 0.000 0.979 103 Y HN 0.227 nan 8.280 nan 0.000 0.521 104 L N -0.478 120.717 121.223 -0.045 0.000 2.027 104 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 104 L C 2.830 179.603 176.870 -0.162 0.000 1.074 104 L CA 1.144 55.908 54.840 -0.127 0.000 0.745 104 L CB -1.189 40.867 42.059 -0.005 0.000 0.898 104 L HN 0.352 nan 8.230 nan 0.000 0.433 105 A N 0.321 123.075 122.820 -0.110 0.000 1.865 105 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 105 A C 2.397 179.903 177.584 -0.130 0.000 1.191 105 A CA 2.130 54.105 52.037 -0.102 0.000 0.623 105 A CB -0.580 18.372 19.000 -0.080 0.000 0.826 105 A HN 0.314 nan 8.150 nan 0.000 0.444 106 K N -1.028 119.282 120.400 -0.150 0.000 2.034 106 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 106 K C 2.271 178.752 176.600 -0.198 0.000 1.051 106 K CA 1.878 58.069 56.287 -0.160 0.000 0.931 106 K CB -0.202 32.206 32.500 -0.154 0.000 0.715 106 K HN 0.443 nan 8.250 nan 0.000 0.446 107 Q N 0.024 119.634 119.800 -0.316 0.000 2.096 107 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 107 Q C 2.123 178.022 176.000 -0.168 0.000 0.982 107 Q CA 1.794 57.419 55.803 -0.298 0.000 0.850 107 Q CB -0.222 28.246 28.738 -0.449 0.000 0.901 107 Q HN 0.480 nan 8.270 nan 0.000 0.422 108 M N -0.057 119.457 119.600 -0.144 0.000 2.254 108 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 108 M C 1.913 178.167 176.300 -0.077 0.000 1.066 108 M CA 0.957 56.201 55.300 -0.093 0.000 1.123 108 M CB -0.107 32.446 32.600 -0.077 0.000 1.388 108 M HN 0.211 nan 8.290 nan 0.000 0.425 109 I N -2.934 117.584 120.570 -0.086 0.000 3.875 109 I HA 0.431 4.601 4.170 -0.000 0.000 0.329 109 I C 0.762 176.839 176.117 -0.067 0.000 1.295 109 I CA 0.059 61.316 61.300 -0.071 0.000 1.129 109 I CB -0.377 37.579 38.000 -0.074 0.000 1.008 109 I HN 0.285 nan 8.210 nan 0.000 0.413 110 G N 2.186 110.942 108.800 -0.073 0.000 2.341 110 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.278 110 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.278 110 G C 0.090 174.955 174.900 -0.059 0.000 1.111 110 G CA 0.071 45.135 45.100 -0.061 0.000 0.982 110 G HN 0.580 nan 8.290 nan 0.000 0.502 111 E N -1.700 118.456 120.200 -0.073 0.000 2.494 111 E HA -0.279 4.071 4.350 -0.000 0.000 0.249 111 E C 1.173 177.740 176.600 -0.055 0.000 1.184 111 E CA 1.184 57.546 56.400 -0.064 0.000 0.727 111 E CB -0.851 28.821 29.700 -0.047 0.000 1.281 111 E HN 0.703 nan 8.360 nan 0.000 0.405 112 R N 0.531 120.994 120.500 -0.060 0.000 2.391 112 R HA 0.357 4.697 4.340 -0.000 0.000 0.249 112 R C 0.487 176.748 176.300 -0.064 0.000 0.957 112 R CA 0.015 56.081 56.100 -0.056 0.000 1.093 112 R CB 0.067 30.334 30.300 -0.055 0.000 1.156 112 R HN 0.416 nan 8.270 nan 0.000 0.526 113 I N 0.614 121.143 120.570 -0.068 0.000 2.841 113 I HA 0.270 4.440 4.170 -0.000 0.000 0.298 113 I C -1.337 174.739 176.117 -0.067 0.000 1.304 113 I CA -0.919 60.335 61.300 -0.076 0.000 1.019 113 I CB 1.866 39.812 38.000 -0.090 0.000 1.282 113 I HN -0.215 nan 8.210 nan 0.000 0.432 114 K N 6.976 127.335 120.400 -0.069 0.000 2.156 114 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 114 K C -1.023 175.541 176.600 -0.059 0.000 0.950 114 K CA -0.508 55.747 56.287 -0.054 0.000 0.849 114 K CB 2.145 34.620 32.500 -0.041 0.000 1.100 114 K HN 0.500 nan 8.250 nan 0.000 0.434 115 I N 1.412 121.952 120.570 -0.050 0.000 2.441 115 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 115 I C -0.643 175.436 176.117 -0.064 0.000 0.994 115 I CA -1.200 60.063 61.300 -0.062 0.000 1.144 115 I CB 2.043 40.008 38.000 -0.057 0.000 1.314 115 I HN 0.082 nan 8.210 nan 0.000 0.445 116 V N 4.604 124.458 119.914 -0.101 0.000 2.357 116 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 116 V C -0.060 175.815 176.094 -0.366 0.000 1.015 116 V CA -0.570 61.641 62.300 -0.148 0.000 0.827 116 V CB 1.302 33.137 31.823 0.020 0.000 1.018 116 V HN 0.742 nan 8.190 nan 0.000 0.432 117 T N 2.931 117.325 114.554 -0.266 0.000 2.889 117 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 117 T C 0.225 174.737 174.700 -0.313 0.000 0.995 117 T CA -0.243 61.687 62.100 -0.283 0.000 1.092 117 T CB 1.181 69.951 68.868 -0.163 0.000 0.954 117 T HN 0.617 nan 8.240 nan 0.000 0.506 118 T N 3.723 118.076 114.554 -0.334 0.000 2.892 118 T HA 0.369 4.719 4.350 -0.000 0.000 0.311 118 T C 0.095 174.700 174.700 -0.159 0.000 1.033 118 T CA -0.666 61.279 62.100 -0.259 0.000 0.991 118 T CB 0.214 68.890 68.868 -0.320 0.000 0.981 118 T HN 0.387 nan 8.240 nan 0.000 0.457 119 L N 5.107 126.220 121.223 -0.184 0.000 2.456 119 L HA 0.291 4.631 4.340 -0.000 0.000 0.277 119 L C 0.883 177.624 176.870 -0.216 0.000 1.124 119 L CA -0.429 54.310 54.840 -0.169 0.000 0.880 119 L CB -0.181 41.783 42.059 -0.158 0.000 1.192 119 L HN 0.517 nan 8.230 nan 0.000 0.463 120 H N 2.057 121.091 119.070 -0.061 0.000 2.505 120 H HA 0.086 4.642 4.556 -0.000 0.000 0.351 120 H C 1.052 176.362 175.328 -0.030 0.000 1.151 120 H CA 0.267 56.342 56.048 0.046 0.000 1.339 120 H CB 1.908 31.831 29.762 0.267 0.000 1.483 120 H HN 0.764 nan 8.280 nan 0.000 0.558 121 G N 1.506 110.385 108.800 0.132 0.000 2.529 121 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 121 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 121 G C 1.409 176.352 174.900 0.073 0.000 1.177 121 G CA 1.572 46.725 45.100 0.090 0.000 0.773 121 G HN 0.591 nan 8.290 nan 0.000 0.573 122 T N 1.823 116.505 114.554 0.214 0.000 2.759 122 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 122 T C 1.942 176.737 174.700 0.159 0.000 1.042 122 T CA 1.640 63.915 62.100 0.291 0.000 1.140 122 T CB -0.461 68.716 68.868 0.515 0.000 0.864 122 T HN 0.650 nan 8.240 nan 0.000 0.455 123 D N 0.481 120.695 120.400 -0.310 0.000 2.403 123 D HA -0.010 4.630 4.640 -0.000 0.000 0.227 123 D C 1.415 177.627 176.300 -0.148 0.000 0.995 123 D CA 0.588 54.345 54.000 -0.405 0.000 0.928 123 D CB -0.372 39.858 40.800 -0.951 0.000 0.887 123 D HN 0.461 nan 8.370 nan 0.000 0.529 124 I N -0.436 120.083 120.570 -0.085 0.000 3.674 124 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 124 I C 2.159 178.278 176.117 0.002 0.000 1.134 124 I CA 0.734 62.008 61.300 -0.043 0.000 1.519 124 I CB -0.389 37.578 38.000 -0.054 0.000 1.598 124 I HN -0.018 nan 8.210 nan 0.000 0.442 125 T N -0.158 114.408 114.554 0.019 0.000 2.897 125 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 125 T C 1.575 176.302 174.700 0.046 0.000 1.084 125 T CA 1.573 63.694 62.100 0.035 0.000 1.123 125 T CB -0.628 68.266 68.868 0.042 0.000 0.865 125 T HN 0.331 nan 8.240 nan 0.000 0.496 126 V N -1.366 118.584 119.914 0.060 0.000 2.690 126 V HA 0.359 4.479 4.120 -0.000 0.000 0.240 126 V C 2.181 178.313 176.094 0.063 0.000 1.078 126 V CA 0.252 62.593 62.300 0.069 0.000 1.102 126 V CB -0.561 31.318 31.823 0.094 0.000 0.800 126 V HN 0.341 nan 8.190 nan 0.000 0.479 127 L N 1.879 123.140 121.223 0.064 0.000 2.145 127 L HA 0.407 4.747 4.340 -0.000 0.000 0.201 127 L C 2.629 179.517 176.870 0.030 0.000 1.075 127 L CA 1.793 56.666 54.840 0.055 0.000 0.773 127 L CB -1.060 41.042 42.059 0.072 0.000 0.936 127 L HN 0.438 nan 8.230 nan 0.000 0.451 128 G N -0.914 107.894 108.800 0.015 0.000 2.740 128 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.208 128 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.208 128 G C 1.480 176.385 174.900 0.007 0.000 1.148 128 G CA 0.922 46.024 45.100 0.002 0.000 0.795 128 G HN 0.478 nan 8.290 nan 0.000 0.526 129 S N 0.413 116.123 115.700 0.017 0.000 2.425 129 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 129 S C 0.543 175.153 174.600 0.016 0.000 1.024 129 S CA 0.290 58.500 58.200 0.018 0.000 0.951 129 S CB 0.066 63.281 63.200 0.025 0.000 0.796 129 S HN 0.460 nan 8.310 nan 0.000 0.498 130 D N 1.955 122.365 120.400 0.017 0.000 2.359 130 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 130 D C -2.417 173.888 176.300 0.008 0.000 1.118 130 D CA -2.422 51.586 54.000 0.014 0.000 0.844 130 D CB 1.082 41.893 40.800 0.018 0.000 1.059 130 D HN -0.010 nan 8.370 nan 0.000 0.493 131 P HA -0.168 nan 4.420 nan 0.000 0.226 131 P C 1.287 178.584 177.300 -0.006 0.000 1.146 131 P CA 0.883 63.982 63.100 -0.002 0.000 0.773 131 P CB 0.049 31.748 31.700 -0.002 0.000 0.772 132 S N -1.198 114.500 115.700 -0.003 0.000 2.402 132 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 132 S C 1.570 176.163 174.600 -0.012 0.000 1.030 132 S CA 1.217 59.413 58.200 -0.008 0.000 1.003 132 S CB -0.935 62.263 63.200 -0.004 0.000 0.813 132 S HN 0.116 nan 8.310 nan 0.000 0.477 133 L N 0.819 122.038 121.223 -0.006 0.000 2.878 133 L HA 0.445 4.785 4.340 -0.000 0.000 0.253 133 L C 1.600 178.466 176.870 -0.006 0.000 1.135 133 L CA 0.380 55.217 54.840 -0.006 0.000 0.943 133 L CB -0.358 41.705 42.059 0.007 0.000 1.307 133 L HN 0.342 nan 8.230 nan 0.000 0.545 134 N N 0.574 119.270 118.700 -0.006 0.000 2.061 134 N HA -0.273 4.467 4.740 -0.000 0.000 0.193 134 N C 1.319 176.823 175.510 -0.010 0.000 1.030 134 N CA 2.057 55.102 53.050 -0.008 0.000 0.856 134 N CB -0.005 38.478 38.487 -0.008 0.000 1.023 134 N HN 0.489 nan 8.380 nan 0.000 0.424 135 N N -0.085 118.608 118.700 -0.012 0.000 2.520 135 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 135 N C 1.436 176.948 175.510 0.004 0.000 1.068 135 N CA 0.484 53.529 53.050 -0.009 0.000 0.911 135 N CB -0.356 38.117 38.487 -0.024 0.000 0.961 135 N HN 0.338 nan 8.380 nan 0.000 0.446 136 L N 0.387 121.609 121.223 -0.001 0.000 2.084 136 L HA 0.225 4.565 4.340 -0.000 0.000 0.202 136 L C 2.051 178.953 176.870 0.053 0.000 1.074 136 L CA 0.918 55.770 54.840 0.020 0.000 0.757 136 L CB -0.291 41.766 42.059 -0.004 0.000 0.918 136 L HN 0.047 nan 8.230 nan 0.000 0.444 137 I N -0.564 120.015 120.570 0.014 0.000 2.151 137 I HA -0.394 3.776 4.170 -0.000 0.000 0.243 137 I C 2.722 178.826 176.117 -0.022 0.000 1.080 137 I CA 1.644 62.937 61.300 -0.011 0.000 1.339 137 I CB -0.500 37.480 38.000 -0.032 0.000 1.039 137 I HN 0.308 nan 8.210 nan 0.000 0.409 138 R N 0.611 121.103 120.500 -0.014 0.000 2.096 138 R HA -0.262 4.078 4.340 -0.000 0.000 0.240 138 R C 2.453 178.743 176.300 -0.015 0.000 1.139 138 R CA 2.287 58.370 56.100 -0.027 0.000 0.952 138 R CB -0.469 29.825 30.300 -0.010 0.000 0.854 138 R HN 0.316 nan 8.270 nan 0.000 0.436 139 F N 0.541 120.419 119.950 -0.120 0.000 2.186 139 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 139 F C 1.971 177.661 175.800 -0.184 0.000 1.090 139 F CA 1.567 59.470 58.000 -0.161 0.000 1.307 139 F CB -0.533 38.356 39.000 -0.185 0.000 1.019 139 F HN 0.106 nan 8.300 nan 0.000 0.489 140 G N 1.059 109.826 108.800 -0.056 0.000 2.433 140 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 140 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 140 G C 1.753 176.540 174.900 -0.189 0.000 1.186 140 G CA 1.313 46.340 45.100 -0.122 0.000 0.779 140 G HN 0.437 nan 8.290 nan 0.000 0.543 141 I N 0.506 120.985 120.570 -0.152 0.000 2.072 141 I HA -0.175 3.994 4.170 -0.000 0.000 0.235 141 I C 2.755 178.759 176.117 -0.188 0.000 1.058 141 I CA 1.565 62.772 61.300 -0.155 0.000 1.320 141 I CB -0.525 37.390 38.000 -0.143 0.000 1.047 141 I HN 0.224 nan 8.210 nan 0.000 0.397 142 E N 0.134 120.211 120.200 -0.205 0.000 2.169 142 E HA -0.344 4.006 4.350 -0.000 0.000 0.202 142 E C 2.072 178.516 176.600 -0.259 0.000 1.016 142 E CA 1.622 57.897 56.400 -0.209 0.000 0.817 142 E CB -0.153 29.425 29.700 -0.203 0.000 0.736 142 E HN 0.395 nan 8.360 nan 0.000 0.462 143 Q N 0.209 119.768 119.800 -0.400 0.000 2.424 143 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 143 Q C -0.004 175.886 176.000 -0.184 0.000 0.933 143 Q CA 0.059 55.625 55.803 -0.395 0.000 0.929 143 Q CB 0.590 28.844 28.738 -0.806 0.000 1.037 143 Q HN -0.006 nan 8.270 nan 0.000 0.511 144 S N 0.798 116.402 115.700 -0.160 0.000 2.579 144 S HA -0.002 4.468 4.470 -0.000 0.000 0.275 144 S C 0.431 174.984 174.600 -0.078 0.000 1.345 144 S CA -0.322 57.818 58.200 -0.100 0.000 1.031 144 S CB 0.691 63.826 63.200 -0.109 0.000 0.892 144 S HN 0.267 nan 8.310 nan 0.000 0.529 145 D N 0.310 120.676 120.400 -0.056 0.000 2.137 145 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 145 D C 0.180 176.460 176.300 -0.033 0.000 0.970 145 D CA 1.211 55.188 54.000 -0.039 0.000 0.837 145 D CB 0.257 41.040 40.800 -0.028 0.000 0.981 145 D HN 0.209 nan 8.370 nan 0.000 0.475 146 V N 1.201 121.093 119.914 -0.036 0.000 2.709 146 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 146 V C -0.214 175.844 176.094 -0.059 0.000 1.062 146 V CA -0.784 61.498 62.300 -0.030 0.000 0.901 146 V CB 2.702 34.528 31.823 0.004 0.000 1.003 146 V HN -0.234 nan 8.190 nan 0.000 0.425 147 V N 2.654 122.531 119.914 -0.061 0.000 2.555 147 V HA 0.841 4.961 4.120 -0.000 0.000 0.302 147 V C 0.030 176.079 176.094 -0.075 0.000 1.038 147 V CA -0.405 61.844 62.300 -0.085 0.000 0.887 147 V CB 1.940 33.708 31.823 -0.092 0.000 0.991 147 V HN 1.000 nan 8.190 nan 0.000 0.434 148 T N 1.790 116.288 114.554 -0.093 0.000 2.906 148 T HA 0.878 5.228 4.350 -0.000 0.000 0.295 148 T C -0.813 173.804 174.700 -0.138 0.000 1.061 148 T CA -0.055 61.989 62.100 -0.092 0.000 1.000 148 T CB 2.003 70.854 68.868 -0.029 0.000 1.103 148 T HN 1.366 nan 8.240 nan 0.000 0.486 149 A N 1.870 124.586 122.820 -0.173 0.000 2.435 149 A HA 0.675 4.995 4.320 -0.000 0.000 0.304 149 A C 0.930 178.347 177.584 -0.277 0.000 1.064 149 A CA -0.292 51.617 52.037 -0.214 0.000 0.727 149 A CB 1.538 20.439 19.000 -0.165 0.000 1.284 149 A HN 1.738 nan 8.150 nan 0.000 0.415 150 V N -0.504 119.230 119.914 -0.300 0.000 3.636 150 V HA 0.436 4.556 4.120 -0.000 0.000 0.279 150 V C 0.417 176.463 176.094 -0.080 0.000 1.263 150 V CA 1.169 63.283 62.300 -0.310 0.000 1.182 150 V CB -1.238 30.252 31.823 -0.555 0.000 0.955 150 V HN 1.250 nan 8.190 nan 0.000 0.443 151 S N -1.627 113.963 115.700 -0.183 0.000 2.587 151 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 151 S C 0.239 174.670 174.600 -0.282 0.000 1.154 151 S CA -0.414 57.703 58.200 -0.139 0.000 0.824 151 S CB 1.277 64.578 63.200 0.168 0.000 1.118 151 S HN 0.402 nan 8.310 nan 0.000 0.462 152 H N 1.011 120.053 119.070 -0.048 0.000 2.431 152 H HA 0.132 4.688 4.556 -0.000 0.000 0.295 152 H C 2.080 177.414 175.328 0.010 0.000 1.038 152 H CA 1.301 57.335 56.048 -0.023 0.000 1.360 152 H CB -0.286 29.478 29.762 0.003 0.000 1.433 152 H HN 0.507 nan 8.280 nan 0.000 0.536 153 S N 0.782 116.570 115.700 0.147 0.000 2.442 153 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 153 S C 2.032 176.673 174.600 0.069 0.000 1.007 153 S CA 0.442 58.700 58.200 0.096 0.000 0.965 153 S CB -0.165 63.086 63.200 0.086 0.000 0.773 153 S HN 0.158 nan 8.310 nan 0.000 0.504 154 L N 1.243 122.498 121.223 0.054 0.000 2.162 154 L HA 0.305 4.645 4.340 -0.000 0.000 0.205 154 L C 1.857 178.737 176.870 0.016 0.000 1.086 154 L CA 1.384 56.240 54.840 0.027 0.000 0.778 154 L CB -0.488 41.576 42.059 0.009 0.000 0.928 154 L HN 0.329 nan 8.230 nan 0.000 0.446 155 I N -0.157 120.423 120.570 0.017 0.000 2.361 155 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 155 I C 1.949 178.143 176.117 0.127 0.000 1.133 155 I CA 0.887 62.224 61.300 0.062 0.000 1.413 155 I CB -0.499 37.530 38.000 0.049 0.000 1.073 155 I HN 0.369 nan 8.210 nan 0.000 0.424 156 N N 0.644 119.400 118.700 0.092 0.000 2.106 156 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 156 N C 1.784 177.345 175.510 0.084 0.000 1.029 156 N CA 1.117 54.219 53.050 0.088 0.000 0.848 156 N CB -0.198 38.328 38.487 0.064 0.000 1.007 156 N HN 0.279 nan 8.380 nan 0.000 0.423 157 E N 0.362 120.598 120.200 0.059 0.000 2.077 157 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 157 E C 1.905 178.522 176.600 0.029 0.000 0.989 157 E CA 1.103 57.527 56.400 0.040 0.000 0.800 157 E CB -0.826 28.892 29.700 0.029 0.000 0.746 157 E HN 0.401 nan 8.360 nan 0.000 0.452 158 T N 1.071 115.634 114.554 0.015 0.000 2.684 158 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 158 T C 1.664 176.327 174.700 -0.063 0.000 1.036 158 T CA 1.256 63.330 62.100 -0.044 0.000 1.148 158 T CB -0.394 68.421 68.868 -0.088 0.000 0.863 158 T HN 0.288 nan 8.240 nan 0.000 0.436 159 H N 1.417 120.478 119.070 -0.015 0.000 2.561 159 H HA -0.007 4.549 4.556 -0.000 0.000 0.278 159 H C 2.137 177.461 175.328 -0.007 0.000 1.014 159 H CA 1.336 57.377 56.048 -0.012 0.000 1.211 159 H CB 0.264 30.020 29.762 -0.009 0.000 1.365 159 H HN 0.748 nan 8.280 nan 0.000 0.594 160 E N -1.216 119.034 120.200 0.083 0.000 2.414 160 E HA 0.006 4.356 4.350 -0.000 0.000 0.208 160 E C 1.726 178.339 176.600 0.023 0.000 0.820 160 E CA -0.205 56.226 56.400 0.051 0.000 1.143 160 E CB -0.021 29.709 29.700 0.050 0.000 1.150 160 E HN 0.052 nan 8.360 nan 0.000 0.540 161 L N 1.282 122.512 121.223 0.012 0.000 2.068 161 L HA 0.043 4.383 4.340 -0.000 0.000 0.204 161 L C 2.261 179.123 176.870 -0.013 0.000 1.076 161 L CA 1.196 56.037 54.840 0.001 0.000 0.753 161 L CB -0.128 41.930 42.059 -0.001 0.000 0.910 161 L HN 0.144 nan 8.230 nan 0.000 0.439 162 V N -1.323 118.571 119.914 -0.033 0.000 3.212 162 V HA 0.041 4.161 4.120 -0.000 0.000 0.244 162 V C 0.646 176.704 176.094 -0.060 0.000 1.151 162 V CA -0.014 62.256 62.300 -0.049 0.000 1.119 162 V CB -0.084 31.696 31.823 -0.073 0.000 0.838 162 V HN 0.425 nan 8.190 nan 0.000 0.470 163 K N -0.276 120.079 120.400 -0.075 0.000 3.419 163 K HA -0.159 4.161 4.320 -0.000 0.000 0.272 163 K C -2.513 174.027 176.600 -0.100 0.000 0.973 163 K CA 0.079 56.327 56.287 -0.065 0.000 0.749 163 K CB -1.703 30.793 32.500 -0.006 0.000 1.403 163 K HN 0.426 nan 8.250 nan 0.000 0.456 164 P HA -0.006 nan 4.420 nan 0.000 0.271 164 P C 0.273 177.502 177.300 -0.118 0.000 1.216 164 P CA -0.300 62.697 63.100 -0.173 0.000 0.776 164 P CB 0.597 32.152 31.700 -0.241 0.000 0.881 165 N N 1.150 119.814 118.700 -0.061 0.000 2.609 165 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 165 N C 0.442 175.944 175.510 -0.013 0.000 1.157 165 N CA 0.405 53.443 53.050 -0.019 0.000 0.918 165 N CB 0.099 38.578 38.487 -0.013 0.000 0.978 165 N HN 0.225 nan 8.380 nan 0.000 0.448 166 K N 1.124 121.495 120.400 -0.050 0.000 2.098 166 K HA 0.084 4.404 4.320 -0.000 0.000 0.257 166 K C -1.260 175.362 176.600 0.037 0.000 0.999 166 K CA -0.474 55.794 56.287 -0.033 0.000 0.924 166 K CB 1.001 33.450 32.500 -0.084 0.000 1.028 166 K HN 0.113 nan 8.250 nan 0.000 0.466 167 D N 1.732 122.169 120.400 0.062 0.000 2.498 167 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 167 D C -0.547 175.796 176.300 0.073 0.000 1.070 167 D CA -0.675 53.408 54.000 0.139 0.000 0.842 167 D CB 0.889 41.741 40.800 0.086 0.000 1.361 167 D HN 0.497 nan 8.370 nan 0.000 0.484 168 I N -0.624 120.008 120.570 0.105 0.000 2.474 168 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 168 I C -0.764 175.349 176.117 -0.006 0.000 1.005 168 I CA -0.931 60.381 61.300 0.020 0.000 1.113 168 I CB 1.798 39.793 38.000 -0.009 0.000 1.289 168 I HN 0.572 nan 8.210 nan 0.000 0.436 169 Q N 4.192 123.965 119.800 -0.045 0.000 2.205 169 Q HA 0.533 4.873 4.340 -0.000 0.000 0.249 169 Q C -0.952 174.959 176.000 -0.149 0.000 0.948 169 Q CA -0.802 54.957 55.803 -0.073 0.000 0.895 169 Q CB 1.420 30.122 28.738 -0.061 0.000 1.249 169 Q HN 0.666 nan 8.270 nan 0.000 0.458 170 T N 1.048 115.473 114.554 -0.216 0.000 2.856 170 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 170 T C -0.613 173.884 174.700 -0.338 0.000 0.980 170 T CA -0.616 61.243 62.100 -0.402 0.000 1.091 170 T CB 0.913 69.332 68.868 -0.749 0.000 0.936 170 T HN 0.428 nan 8.240 nan 0.000 0.503 171 V N 3.472 123.168 119.914 -0.363 0.000 2.567 171 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 171 V C -1.092 174.869 176.094 -0.222 0.000 1.047 171 V CA -1.197 60.926 62.300 -0.294 0.000 0.880 171 V CB 0.953 32.492 31.823 -0.473 0.000 1.009 171 V HN 0.820 nan 8.190 nan 0.000 0.429 172 Y N 1.895 122.202 120.300 0.010 0.000 2.314 172 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 172 Y C 1.133 177.114 175.900 0.134 0.000 1.266 172 Y CA 0.141 58.381 58.100 0.234 0.000 1.391 172 Y CB 0.645 39.406 38.460 0.501 0.000 1.306 172 Y HN 0.578 nan 8.280 nan 0.000 0.558 173 N N 2.194 120.929 118.700 0.058 0.000 2.430 173 N HA 0.195 4.935 4.740 -0.000 0.000 0.265 173 N C -1.118 174.477 175.510 0.142 0.000 1.100 173 N CA -0.590 52.378 53.050 -0.136 0.000 0.961 173 N CB 0.418 38.543 38.487 -0.603 0.000 1.075 173 N HN 0.378 nan 8.380 nan 0.000 0.478 174 F N 2.110 122.175 119.950 0.192 0.000 2.382 174 F HA 0.549 5.076 4.527 0.000 0.000 0.331 174 F C -0.048 175.793 175.800 0.068 0.000 1.121 174 F CA -1.063 57.032 58.000 0.160 0.000 1.183 174 F CB 0.370 39.461 39.000 0.151 0.000 1.207 174 F HN 0.198 nan 8.300 nan 0.000 0.555 175 I N 1.065 121.756 120.570 0.200 0.000 2.947 175 I HA 0.273 4.443 4.170 -0.000 0.000 0.314 175 I C -0.372 175.902 176.117 0.261 0.000 1.028 175 I CA -0.971 60.380 61.300 0.084 0.000 1.077 175 I CB 1.274 39.203 38.000 -0.120 0.000 1.274 175 I HN 0.730 nan 8.210 nan 0.000 0.485 176 D N 3.008 123.554 120.400 0.244 0.000 2.441 176 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 176 D C 0.506 176.986 176.300 0.300 0.000 1.257 176 D CA 0.277 54.452 54.000 0.292 0.000 1.027 176 D CB 0.217 41.180 40.800 0.272 0.000 1.084 176 D HN 0.433 nan 8.370 nan 0.000 0.514 177 E N 1.289 121.633 120.200 0.240 0.000 2.510 177 E HA -0.116 4.234 4.350 -0.000 0.000 0.202 177 E C 1.171 178.008 176.600 0.395 0.000 1.072 177 E CA 0.583 57.145 56.400 0.271 0.000 0.883 177 E CB 0.255 30.065 29.700 0.183 0.000 0.818 177 E HN 0.213 nan 8.360 nan 0.000 0.548 178 R N -1.207 119.494 120.500 0.335 0.000 2.334 178 R HA 0.139 4.479 4.340 -0.000 0.000 0.212 178 R C 1.174 177.709 176.300 0.390 0.000 0.897 178 R CA 0.220 56.535 56.100 0.358 0.000 1.056 178 R CB 0.685 31.130 30.300 0.242 0.000 1.046 178 R HN 0.026 nan 8.270 nan 0.000 0.513 179 V N -1.215 118.809 119.914 0.183 0.000 3.455 179 V HA 0.186 4.306 4.120 -0.000 0.000 0.250 179 V C -0.368 175.301 176.094 -0.709 0.000 1.230 179 V CA 0.225 62.407 62.300 -0.198 0.000 1.105 179 V CB 0.133 31.853 31.823 -0.172 0.000 0.850 179 V HN 0.053 nan 8.190 nan 0.000 0.461 180 Y N 2.427 122.589 120.300 -0.231 0.000 2.417 180 Y HA 0.627 5.177 4.550 -0.000 0.000 0.336 180 Y C -0.362 175.501 175.900 -0.062 0.000 0.961 180 Y CA -1.234 56.716 58.100 -0.251 0.000 1.215 180 Y CB 0.638 39.053 38.460 -0.076 0.000 1.120 180 Y HN 0.246 nan 8.280 nan 0.000 0.499 181 F N -0.921 119.140 119.950 0.184 0.000 2.668 181 F HA 0.550 5.077 4.527 -0.000 0.000 0.309 181 F C -0.857 175.004 175.800 0.101 0.000 1.117 181 F CA -2.323 55.771 58.000 0.157 0.000 0.951 181 F CB 0.981 40.053 39.000 0.120 0.000 1.323 181 F HN -0.029 nan 8.300 nan 0.000 0.451 182 K N 2.074 122.679 120.400 0.341 0.000 2.504 182 K HA 0.098 4.418 4.320 -0.000 0.000 0.278 182 K C -0.258 176.506 176.600 0.274 0.000 1.025 182 K CA 0.390 56.811 56.287 0.224 0.000 1.093 182 K CB 0.513 33.105 32.500 0.152 0.000 0.873 182 K HN 0.677 nan 8.250 nan 0.000 0.483 183 R N 1.675 122.281 120.500 0.176 0.000 2.854 183 R HA 0.145 4.485 4.340 -0.000 0.000 0.271 183 R C -1.167 175.188 176.300 0.091 0.000 0.996 183 R CA -0.823 55.375 56.100 0.163 0.000 0.961 183 R CB 1.165 31.528 30.300 0.106 0.000 1.182 183 R HN 0.458 nan 8.270 nan 0.000 0.479 184 D N 3.533 123.979 120.400 0.077 0.000 2.453 184 D HA 0.152 4.792 4.640 -0.000 0.000 0.223 184 D C 0.063 176.378 176.300 0.026 0.000 1.183 184 D CA 0.157 54.184 54.000 0.045 0.000 0.933 184 D CB 0.899 41.721 40.800 0.037 0.000 1.038 184 D HN 0.189 nan 8.370 nan 0.000 0.513 185 M N 0.917 120.527 119.600 0.016 0.000 2.785 185 M HA 0.052 4.532 4.480 -0.000 0.000 0.374 185 M C 1.218 177.505 176.300 -0.021 0.000 1.221 185 M CA -0.019 55.274 55.300 -0.011 0.000 0.912 185 M CB 0.540 33.125 32.600 -0.024 0.000 1.355 185 M HN 0.130 nan 8.290 nan 0.000 0.513 186 T N -0.149 114.399 114.554 -0.009 0.000 3.037 186 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 186 T C 1.611 176.303 174.700 -0.013 0.000 1.079 186 T CA 0.879 62.974 62.100 -0.008 0.000 1.067 186 T CB 0.476 69.347 68.868 0.005 0.000 0.948 186 T HN 0.584 nan 8.240 nan 0.000 0.496 187 Q N -0.012 119.778 119.800 -0.017 0.000 2.061 187 Q HA 0.101 4.441 4.340 -0.000 0.000 0.195 187 Q C 1.780 177.765 176.000 -0.026 0.000 0.967 187 Q CA 0.831 56.625 55.803 -0.015 0.000 0.829 187 Q CB -0.421 28.312 28.738 -0.009 0.000 0.900 187 Q HN 0.359 nan 8.270 nan 0.000 0.450 188 L N 1.309 122.501 121.223 -0.050 0.000 2.509 188 L HA 0.079 4.419 4.340 -0.000 0.000 0.222 188 L C 2.309 179.091 176.870 -0.146 0.000 1.123 188 L CA 1.042 55.836 54.840 -0.076 0.000 0.856 188 L CB -0.320 41.688 42.059 -0.086 0.000 0.985 188 L HN 0.224 nan 8.230 nan 0.000 0.456 189 K N 1.013 121.331 120.400 -0.138 0.000 2.103 189 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 189 K C 2.101 178.667 176.600 -0.057 0.000 1.048 189 K CA 1.747 57.942 56.287 -0.152 0.000 0.930 189 K CB 0.027 32.480 32.500 -0.079 0.000 0.716 189 K HN 0.411 nan 8.250 nan 0.000 0.444 190 K N 0.471 120.862 120.400 -0.014 0.000 2.211 190 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 190 K C 1.742 178.384 176.600 0.071 0.000 1.050 190 K CA 1.685 57.991 56.287 0.031 0.000 0.945 190 K CB -0.078 32.436 32.500 0.023 0.000 0.732 190 K HN 0.205 nan 8.250 nan 0.000 0.451 191 E N 0.147 120.391 120.200 0.072 0.000 2.333 191 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 191 E C 0.564 177.342 176.600 0.296 0.000 1.007 191 E CA 0.667 57.151 56.400 0.141 0.000 0.845 191 E CB -0.049 29.723 29.700 0.120 0.000 0.766 191 E HN 0.578 nan 8.360 nan 0.000 0.507 192 Y N -0.904 119.406 120.300 0.017 0.000 2.470 192 Y HA 0.131 4.681 4.550 -0.000 0.000 0.284 192 Y C 1.526 177.436 175.900 0.017 0.000 1.188 192 Y CA -0.303 57.807 58.100 0.016 0.000 1.269 192 Y CB 0.719 39.187 38.460 0.014 0.000 1.094 192 Y HN 0.232 nan 8.280 nan 0.000 0.518 193 G N 0.738 109.632 108.800 0.157 0.000 2.175 193 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 193 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 193 G C 0.527 175.480 174.900 0.089 0.000 0.979 193 G CA 0.551 45.706 45.100 0.093 0.000 0.663 193 G HN 0.360 nan 8.290 nan 0.000 0.533 194 I N 1.380 122.019 120.570 0.115 0.000 3.812 194 I HA 0.222 4.392 4.170 -0.000 0.000 0.319 194 I C 1.832 177.988 176.117 0.064 0.000 1.353 194 I CA 1.134 62.490 61.300 0.095 0.000 1.170 194 I CB -0.086 37.988 38.000 0.123 0.000 1.057 194 I HN 0.256 nan 8.210 nan 0.000 0.411 195 S N 0.998 116.728 115.700 0.051 0.000 2.593 195 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 195 S C 1.008 175.626 174.600 0.031 0.000 0.966 195 S CA -0.354 57.867 58.200 0.035 0.000 0.914 195 S CB -0.099 63.118 63.200 0.028 0.000 0.776 195 S HN 0.553 nan 8.310 nan 0.000 0.523 196 E N 0.858 121.079 120.200 0.035 0.000 2.436 196 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 196 E C -0.687 175.928 176.600 0.025 0.000 1.063 196 E CA 0.123 56.540 56.400 0.029 0.000 0.944 196 E CB 0.305 30.024 29.700 0.033 0.000 0.950 196 E HN 0.018 nan 8.360 nan 0.000 0.444 197 S N 2.757 118.467 115.700 0.017 0.000 4.175 197 S HA 0.011 4.480 4.470 -0.000 0.000 0.193 197 S C 0.508 175.114 174.600 0.010 0.000 1.373 197 S CA -0.244 57.962 58.200 0.011 0.000 0.908 197 S CB -0.326 62.877 63.200 0.004 0.000 1.547 197 S HN 0.414 nan 8.310 nan 0.000 0.440 198 E N 1.536 121.749 120.200 0.022 0.000 2.150 198 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 198 E C 0.367 176.983 176.600 0.027 0.000 0.985 198 E CA 0.230 56.650 56.400 0.032 0.000 0.814 198 E CB -0.118 29.615 29.700 0.055 0.000 0.752 198 E HN 0.188 nan 8.360 nan 0.000 0.466 199 K N 0.390 120.800 120.400 0.016 0.000 3.181 199 K HA -0.172 4.148 4.320 -0.000 0.000 0.269 199 K C -0.027 176.606 176.600 0.055 0.000 1.097 199 K CA 0.747 57.039 56.287 0.008 0.000 0.783 199 K CB -2.585 29.899 32.500 -0.026 0.000 1.267 199 K HN 0.560 nan 8.250 nan 0.000 0.484 200 I N -2.293 118.323 120.570 0.077 0.000 2.892 200 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 200 I C 0.173 176.367 176.117 0.128 0.000 1.205 200 I CA -0.311 61.056 61.300 0.111 0.000 1.409 200 I CB 0.378 38.432 38.000 0.091 0.000 1.367 200 I HN -0.005 nan 8.210 nan 0.000 0.597 201 L N 6.666 127.981 121.223 0.153 0.000 2.341 201 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 201 L C -0.252 176.667 176.870 0.082 0.000 1.005 201 L CA -0.200 54.726 54.840 0.144 0.000 0.818 201 L CB 1.564 43.756 42.059 0.222 0.000 1.259 201 L HN 0.637 nan 8.230 nan 0.000 0.418 202 I N 1.486 122.104 120.570 0.081 0.000 2.797 202 I HA 0.510 4.680 4.170 -0.000 0.000 0.307 202 I C -1.355 174.826 176.117 0.107 0.000 1.033 202 I CA -0.672 60.665 61.300 0.062 0.000 1.071 202 I CB 1.859 39.889 38.000 0.050 0.000 1.255 202 I HN 0.796 nan 8.210 nan 0.000 0.445 203 H N 6.167 125.218 119.070 -0.032 0.000 3.181 203 H HA 0.417 4.973 4.556 -0.000 0.000 0.331 203 H C -1.779 173.530 175.328 -0.032 0.000 0.988 203 H CA -0.490 55.540 56.048 -0.030 0.000 1.449 203 H CB 1.544 31.281 29.762 -0.041 0.000 1.749 203 H HN 0.518 nan 8.280 nan 0.000 0.501 204 I N 5.835 126.199 120.570 -0.342 0.000 2.460 204 I HA 0.380 4.550 4.170 -0.000 0.000 0.277 204 I C -0.522 175.328 176.117 -0.444 0.000 1.057 204 I CA -0.122 61.008 61.300 -0.283 0.000 1.179 204 I CB 0.224 38.151 38.000 -0.122 0.000 1.329 204 I HN 0.694 nan 8.210 nan 0.000 0.478 205 S N 5.022 120.399 115.700 -0.539 0.000 2.666 205 S HA 0.411 4.881 4.470 -0.000 0.000 0.279 205 S C 0.157 174.612 174.600 -0.242 0.000 1.149 205 S CA -0.665 57.322 58.200 -0.354 0.000 1.020 205 S CB 0.945 64.065 63.200 -0.134 0.000 1.127 205 S HN 0.754 nan 8.310 nan 0.000 0.537 206 N N -0.891 117.637 118.700 -0.287 0.000 2.418 206 N HA 0.268 5.008 4.740 -0.000 0.000 0.283 206 N C 0.124 175.421 175.510 -0.356 0.000 1.267 206 N CA -0.467 52.217 53.050 -0.609 0.000 0.975 206 N CB 0.282 38.381 38.487 -0.646 0.000 1.167 206 N HN 0.661 nan 8.380 nan 0.000 0.581 207 F N -0.740 119.219 119.950 0.015 0.000 2.695 207 F HA 0.454 4.981 4.527 -0.000 0.000 0.303 207 F C 0.871 176.693 175.800 0.038 0.000 1.091 207 F CA -0.675 57.340 58.000 0.024 0.000 1.300 207 F CB -0.510 38.496 39.000 0.010 0.000 1.071 207 F HN 0.045 nan 8.300 nan 0.000 0.578 208 R N 2.080 122.825 120.500 0.408 0.000 2.822 208 R HA 0.095 4.435 4.340 -0.000 0.000 0.277 208 R C 1.648 178.045 176.300 0.162 0.000 1.102 208 R CA -0.119 56.157 56.100 0.293 0.000 1.207 208 R CB 0.337 30.773 30.300 0.227 0.000 1.139 208 R HN 0.066 nan 8.270 nan 0.000 0.557 209 K N 0.687 121.162 120.400 0.124 0.000 2.366 209 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 209 K C 1.485 178.128 176.600 0.072 0.000 1.044 209 K CA 1.072 57.412 56.287 0.088 0.000 0.973 209 K CB -0.283 32.260 32.500 0.072 0.000 0.767 209 K HN 0.357 nan 8.250 nan 0.000 0.475 210 V N 2.258 122.215 119.914 0.072 0.000 2.515 210 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 210 V C 1.897 178.024 176.094 0.055 0.000 1.058 210 V CA 1.540 63.874 62.300 0.057 0.000 1.064 210 V CB -0.490 31.365 31.823 0.054 0.000 0.675 210 V HN 0.264 nan 8.190 nan 0.000 0.461 211 K N 0.053 120.491 120.400 0.063 0.000 2.555 211 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 211 K C 0.560 177.211 176.600 0.084 0.000 1.032 211 K CA -0.018 56.312 56.287 0.072 0.000 1.004 211 K CB -0.230 32.316 32.500 0.077 0.000 0.804 211 K HN 0.382 nan 8.250 nan 0.000 0.496 212 R N 0.381 120.920 120.500 0.064 0.000 3.264 212 R HA -0.130 4.210 4.340 -0.000 0.000 0.251 212 R C 0.819 177.130 176.300 0.018 0.000 0.971 212 R CA 0.403 56.529 56.100 0.043 0.000 0.658 212 R CB -2.751 27.572 30.300 0.037 0.000 1.095 212 R HN 0.024 nan 8.270 nan 0.000 0.443 213 V N 0.068 119.991 119.914 0.016 0.000 2.626 213 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 213 V C 2.266 178.326 176.094 -0.056 0.000 1.067 213 V CA 2.130 64.389 62.300 -0.069 0.000 1.081 213 V CB -0.186 31.629 31.823 -0.014 0.000 0.686 213 V HN 0.383 nan 8.190 nan 0.000 0.468 214 Q N 0.255 120.054 119.800 -0.002 0.000 2.268 214 Q HA -0.231 4.109 4.340 -0.000 0.000 0.210 214 Q C 1.860 177.860 176.000 0.001 0.000 0.988 214 Q CA 1.983 57.792 55.803 0.010 0.000 0.883 214 Q CB -0.366 28.385 28.738 0.023 0.000 0.911 214 Q HN 0.618 nan 8.270 nan 0.000 0.430 215 D N -0.781 119.612 120.400 -0.011 0.000 2.149 215 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 215 D C 1.955 178.241 176.300 -0.023 0.000 0.967 215 D CA 0.711 54.707 54.000 -0.007 0.000 0.848 215 D CB -0.127 40.673 40.800 -0.001 0.000 0.998 215 D HN 0.057 nan 8.370 nan 0.000 0.474 216 V N 1.146 121.007 119.914 -0.087 0.000 2.252 216 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 216 V C 2.688 178.750 176.094 -0.054 0.000 1.056 216 V CA 1.302 63.522 62.300 -0.134 0.000 1.022 216 V CB -0.448 31.117 31.823 -0.430 0.000 0.641 216 V HN 0.040 nan 8.190 nan 0.000 0.445 217 V N -0.810 119.067 119.914 -0.062 0.000 2.261 217 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 217 V C 2.539 178.684 176.094 0.085 0.000 1.047 217 V CA 1.919 64.222 62.300 0.005 0.000 1.015 217 V CB -0.704 31.117 31.823 -0.003 0.000 0.642 217 V HN 0.530 nan 8.190 nan 0.000 0.446 218 Q N -0.441 119.390 119.800 0.053 0.000 2.197 218 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 218 Q C 2.317 178.361 176.000 0.073 0.000 0.984 218 Q CA 1.996 57.836 55.803 0.062 0.000 0.869 218 Q CB -0.425 28.336 28.738 0.038 0.000 0.906 218 Q HN 0.695 nan 8.270 nan 0.000 0.426 219 A N -0.407 122.455 122.820 0.070 0.000 1.935 219 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 219 A C 1.867 179.500 177.584 0.081 0.000 1.178 219 A CA 0.429 52.501 52.037 0.059 0.000 0.640 219 A CB -0.708 18.318 19.000 0.044 0.000 0.825 219 A HN 0.353 nan 8.150 nan 0.000 0.447 220 F N 1.276 121.217 119.950 -0.015 0.000 2.120 220 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 220 F C 2.511 178.316 175.800 0.009 0.000 1.095 220 F CA 1.437 59.431 58.000 -0.011 0.000 1.249 220 F CB -0.194 38.789 39.000 -0.028 0.000 0.995 220 F HN 0.266 nan 8.300 nan 0.000 0.480 221 A N 0.139 123.041 122.820 0.136 0.000 1.883 221 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 221 A C 2.219 179.782 177.584 -0.036 0.000 1.186 221 A CA 2.067 54.158 52.037 0.090 0.000 0.624 221 A CB -0.705 18.426 19.000 0.218 0.000 0.822 221 A HN 0.473 nan 8.150 nan 0.000 0.444 222 K N -0.600 119.786 120.400 -0.023 0.000 2.217 222 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 222 K C 1.838 178.378 176.600 -0.098 0.000 1.051 222 K CA 1.418 57.676 56.287 -0.048 0.000 0.952 222 K CB -0.309 32.181 32.500 -0.017 0.000 0.736 222 K HN 0.817 nan 8.250 nan 0.000 0.453 223 I N -2.744 117.738 120.570 -0.146 0.000 2.703 223 I HA -0.057 4.113 4.170 -0.000 0.000 0.259 223 I C 1.914 177.878 176.117 -0.255 0.000 1.151 223 I CA 0.573 61.768 61.300 -0.175 0.000 1.470 223 I CB -0.148 37.762 38.000 -0.150 0.000 1.112 223 I HN -0.227 nan 8.210 nan 0.000 0.437 224 V N 2.426 122.092 119.914 -0.413 0.000 2.913 224 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 224 V C 2.562 178.516 176.094 -0.233 0.000 1.098 224 V CA 2.385 64.423 62.300 -0.437 0.000 1.121 224 V CB -1.039 30.371 31.823 -0.688 0.000 0.714 224 V HN 0.819 nan 8.190 nan 0.000 0.487 225 T N -3.447 110.997 114.554 -0.184 0.000 3.113 225 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 225 T C 1.312 175.950 174.700 -0.103 0.000 1.143 225 T CA 1.168 63.190 62.100 -0.131 0.000 1.090 225 T CB -0.070 68.727 68.868 -0.119 0.000 0.922 225 T HN 0.519 nan 8.240 nan 0.000 0.521 226 E N -0.152 119.982 120.200 -0.109 0.000 2.676 226 E HA 0.317 4.666 4.350 -0.000 0.000 0.225 226 E C -0.635 175.917 176.600 -0.079 0.000 0.944 226 E CA 0.044 56.396 56.400 -0.082 0.000 1.156 226 E CB 1.862 31.520 29.700 -0.070 0.000 1.117 226 E HN 0.352 nan 8.360 nan 0.000 0.523 227 V N 1.551 121.404 119.914 -0.102 0.000 2.760 227 V HA 0.199 4.319 4.120 -0.000 0.000 0.309 227 V C -0.696 175.343 176.094 -0.093 0.000 1.077 227 V CA -1.060 61.188 62.300 -0.087 0.000 0.910 227 V CB 2.384 34.156 31.823 -0.085 0.000 1.008 227 V HN -0.099 nan 8.190 nan 0.000 0.424 228 D N 3.541 123.908 120.400 -0.055 0.000 2.435 228 D HA 0.541 5.181 4.640 -0.000 0.000 0.230 228 D C -0.030 176.263 176.300 -0.011 0.000 1.215 228 D CA 0.397 54.378 54.000 -0.031 0.000 0.947 228 D CB 0.852 41.644 40.800 -0.014 0.000 1.048 228 D HN 0.817 nan 8.370 nan 0.000 0.512 229 A N 2.309 125.120 122.820 -0.014 0.000 2.413 229 A HA 0.853 5.173 4.320 -0.000 0.000 0.307 229 A C -0.320 177.421 177.584 0.262 0.000 1.087 229 A CA -0.735 51.340 52.037 0.064 0.000 0.750 229 A CB 1.551 20.552 19.000 0.002 0.000 1.296 229 A HN 0.496 nan 8.150 nan 0.000 0.423 230 K N 0.360 120.962 120.400 0.337 0.000 2.375 230 K HA 0.781 5.101 4.320 -0.000 0.000 0.249 230 K C -1.441 175.248 176.600 0.148 0.000 0.942 230 K CA -0.581 55.896 56.287 0.316 0.000 0.806 230 K CB 1.628 34.211 32.500 0.137 0.000 1.227 230 K HN 1.221 nan 8.250 nan 0.000 0.430 231 L N 1.190 122.214 121.223 -0.332 0.000 2.331 231 L HA 0.776 5.116 4.340 -0.000 0.000 0.275 231 L C -1.391 175.285 176.870 -0.324 0.000 1.022 231 L CA -1.152 53.358 54.840 -0.551 0.000 0.812 231 L CB 1.629 42.869 42.059 -1.364 0.000 1.257 231 L HN 0.649 nan 8.230 nan 0.000 0.435 232 L N 5.583 126.688 121.223 -0.197 0.000 2.343 232 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 232 L C -0.785 176.013 176.870 -0.120 0.000 0.996 232 L CA -0.013 54.751 54.840 -0.127 0.000 0.831 232 L CB 1.492 43.545 42.059 -0.009 0.000 1.232 232 L HN 0.421 nan 8.230 nan 0.000 0.413 233 L N 4.745 125.856 121.223 -0.188 0.000 2.353 233 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 233 L C -0.535 176.331 176.870 -0.007 0.000 1.085 233 L CA -0.620 54.160 54.840 -0.101 0.000 0.938 233 L CB 0.770 42.669 42.059 -0.266 0.000 1.312 233 L HN 0.300 nan 8.230 nan 0.000 0.429 234 V N 1.816 121.743 119.914 0.020 0.000 2.461 234 V HA 0.766 4.886 4.120 -0.000 0.000 0.275 234 V C 0.720 176.822 176.094 0.013 0.000 1.047 234 V CA -0.418 61.892 62.300 0.017 0.000 0.955 234 V CB 0.866 32.695 31.823 0.010 0.000 0.988 234 V HN 0.903 nan 8.190 nan 0.000 0.471 235 G N 3.537 112.354 108.800 0.028 0.000 3.400 235 G HA2 0.080 4.040 3.960 -0.000 0.000 0.679 235 G HA3 0.080 4.040 3.960 -0.000 0.000 0.679 235 G C -1.245 173.691 174.900 0.059 0.000 1.239 235 G CA -0.545 44.598 45.100 0.071 0.000 1.049 235 G HN 0.950 nan 8.290 nan 0.000 0.539 236 D N 1.199 121.673 120.400 0.123 0.000 2.217 236 D HA 0.820 5.460 4.640 -0.000 0.000 0.243 236 D C 0.737 177.080 176.300 0.072 0.000 1.054 236 D CA 0.886 54.911 54.000 0.041 0.000 0.838 236 D CB 1.350 42.247 40.800 0.161 0.000 1.162 236 D HN 1.036 nan 8.370 nan 0.000 0.472 237 G N 2.615 111.416 108.800 0.002 0.000 2.677 237 G HA2 0.283 4.243 3.960 -0.000 0.000 0.283 237 G HA3 0.283 4.243 3.960 -0.000 0.000 0.283 237 G C -2.051 172.791 174.900 -0.096 0.000 1.221 237 G CA -0.709 44.179 45.100 -0.353 0.000 0.851 237 G HN 0.337 nan 8.290 nan 0.000 0.504 238 P HA 0.029 nan 4.420 nan 0.000 0.216 238 P C 1.264 178.598 177.300 0.057 0.000 1.150 238 P CA 1.015 64.105 63.100 -0.016 0.000 0.837 238 P CB 0.322 32.030 31.700 0.013 0.000 0.786 239 E N -1.970 118.291 120.200 0.101 0.000 2.481 239 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 239 E C 1.616 178.296 176.600 0.134 0.000 1.047 239 E CA -0.080 56.382 56.400 0.104 0.000 0.867 239 E CB -0.656 29.109 29.700 0.108 0.000 0.858 239 E HN 0.350 nan 8.360 nan 0.000 0.513 240 F N 0.888 120.819 119.950 -0.031 0.000 2.039 240 F HA -0.442 4.085 4.527 -0.000 0.000 0.296 240 F C 2.717 178.417 175.800 -0.168 0.000 1.119 240 F CA 1.614 59.545 58.000 -0.115 0.000 1.211 240 F CB -0.198 38.716 39.000 -0.143 0.000 0.956 240 F HN 0.165 nan 8.300 nan 0.000 0.496 241 C N 0.521 119.896 119.300 0.125 0.000 2.385 241 C HA -0.253 4.207 4.460 -0.000 0.000 0.275 241 C C 2.785 177.786 174.990 0.018 0.000 1.207 241 C CA 2.357 61.368 59.018 -0.012 0.000 1.760 241 C CB -1.334 26.380 27.740 -0.045 0.000 2.051 241 C HN 0.674 nan 8.230 nan 0.000 0.467 242 T N 1.335 115.916 114.554 0.046 0.000 2.708 242 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 242 T C 1.727 176.467 174.700 0.067 0.000 1.037 242 T CA 1.737 63.864 62.100 0.045 0.000 1.146 242 T CB -0.210 68.686 68.868 0.047 0.000 0.865 242 T HN 0.426 nan 8.240 nan 0.000 0.435 243 I N 1.232 121.862 120.570 0.100 0.000 2.353 243 I HA -0.000 4.169 4.170 -0.000 0.000 0.248 243 I C 2.363 178.615 176.117 0.224 0.000 1.119 243 I CA 0.627 62.026 61.300 0.165 0.000 1.417 243 I CB -1.330 36.802 38.000 0.221 0.000 1.078 243 I HN 0.227 nan 8.210 nan 0.000 0.421 244 L N 0.939 122.196 121.223 0.057 0.000 2.127 244 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 244 L C 2.427 179.341 176.870 0.073 0.000 1.089 244 L CA 2.022 56.828 54.840 -0.056 0.000 0.757 244 L CB -0.558 41.386 42.059 -0.191 0.000 0.899 244 L HN 0.331 nan 8.230 nan 0.000 0.434 245 Q N -0.289 119.542 119.800 0.052 0.000 2.062 245 Q HA -0.175 4.165 4.340 -0.000 0.000 0.196 245 Q C 2.044 178.076 176.000 0.055 0.000 0.967 245 Q CA 1.280 57.107 55.803 0.040 0.000 0.832 245 Q CB -0.499 28.248 28.738 0.016 0.000 0.899 245 Q HN 0.375 nan 8.270 nan 0.000 0.442 246 L N 0.124 121.390 121.223 0.071 0.000 2.197 246 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 246 L C 2.058 178.956 176.870 0.047 0.000 1.095 246 L CA 1.952 56.824 54.840 0.052 0.000 0.764 246 L CB -0.456 41.642 42.059 0.065 0.000 0.897 246 L HN 0.391 nan 8.230 nan 0.000 0.436 247 V N -4.168 115.809 119.914 0.105 0.000 2.575 247 V HA -0.023 4.097 4.120 -0.000 0.000 0.242 247 V C 2.485 178.621 176.094 0.069 0.000 1.045 247 V CA 1.033 63.388 62.300 0.091 0.000 1.065 247 V CB -0.840 31.063 31.823 0.133 0.000 0.717 247 V HN 0.318 nan 8.190 nan 0.000 0.467 248 K N 3.178 123.631 120.400 0.088 0.000 2.089 248 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 248 K C 1.858 178.470 176.600 0.021 0.000 1.048 248 K CA 2.878 59.200 56.287 0.058 0.000 0.926 248 K CB -0.616 31.912 32.500 0.047 0.000 0.714 248 K HN 0.906 nan 8.250 nan 0.000 0.448 249 N N -1.538 117.158 118.700 -0.006 0.000 2.499 249 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 249 N C -0.107 175.333 175.510 -0.117 0.000 1.034 249 N CA -0.340 52.687 53.050 -0.037 0.000 0.882 249 N CB -0.076 38.393 38.487 -0.030 0.000 1.125 249 N HN -0.075 nan 8.380 nan 0.000 0.436 250 L N 1.982 123.096 121.223 -0.182 0.000 2.476 250 L HA 0.030 4.370 4.340 -0.000 0.000 0.264 250 L C 1.652 178.323 176.870 -0.332 0.000 1.224 250 L CA 0.222 54.777 54.840 -0.474 0.000 0.821 250 L CB 0.085 41.947 42.059 -0.328 0.000 1.101 250 L HN 0.294 nan 8.230 nan 0.000 0.488 251 H N 1.902 121.005 119.070 0.056 0.000 2.387 251 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 251 H C 0.165 175.531 175.328 0.064 0.000 1.099 251 H CA 1.078 57.157 56.048 0.052 0.000 1.315 251 H CB -0.327 29.460 29.762 0.043 0.000 1.380 251 H HN 0.362 nan 8.280 nan 0.000 0.513 252 I N -1.046 119.638 120.570 0.191 0.000 2.498 252 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 252 I C 0.295 176.475 176.117 0.105 0.000 1.032 252 I CA -1.911 59.478 61.300 0.150 0.000 1.073 252 I CB 2.178 40.290 38.000 0.187 0.000 1.251 252 I HN -0.046 nan 8.210 nan 0.000 0.426 253 E N 2.215 122.465 120.200 0.084 0.000 2.630 253 E HA 0.063 4.413 4.350 -0.000 0.000 0.218 253 E C 0.132 176.761 176.600 0.048 0.000 0.977 253 E CA 0.244 56.685 56.400 0.068 0.000 1.038 253 E CB 0.563 30.324 29.700 0.103 0.000 1.051 253 E HN 0.795 nan 8.360 nan 0.000 0.487 254 D N -0.111 120.322 120.400 0.056 0.000 2.301 254 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 254 D C 1.424 177.750 176.300 0.043 0.000 0.979 254 D CA 0.128 54.157 54.000 0.049 0.000 0.874 254 D CB 0.189 41.022 40.800 0.054 0.000 0.968 254 D HN -0.045 nan 8.370 nan 0.000 0.510 255 R N 0.139 120.674 120.500 0.058 0.000 2.543 255 R HA 0.308 4.648 4.340 -0.000 0.000 0.323 255 R C -0.474 175.772 176.300 -0.089 0.000 1.002 255 R CA -0.115 56.021 56.100 0.061 0.000 1.106 255 R CB 1.349 31.760 30.300 0.184 0.000 1.280 255 R HN 0.028 nan 8.270 nan 0.000 0.549 256 V N 3.836 123.639 119.914 -0.186 0.000 2.462 256 V HA 0.215 4.335 4.120 -0.000 0.000 0.257 256 V C -0.446 175.385 176.094 -0.438 0.000 0.944 256 V CA -0.737 61.302 62.300 -0.435 0.000 0.903 256 V CB 1.252 32.816 31.823 -0.432 0.000 1.128 256 V HN -0.010 nan 8.190 nan 0.000 0.486 257 L N 0.190 121.241 121.223 -0.286 0.000 2.360 257 L HA 0.577 4.917 4.340 -0.000 0.000 0.276 257 L C -0.288 176.434 176.870 -0.246 0.000 1.121 257 L CA 0.131 54.872 54.840 -0.165 0.000 0.845 257 L CB -0.569 41.424 42.059 -0.111 0.000 1.143 257 L HN 0.261 nan 8.230 nan 0.000 0.452 258 F N 3.185 123.110 119.950 -0.043 0.000 2.471 258 F HA 0.163 4.690 4.527 -0.000 0.000 0.365 258 F C 1.264 177.038 175.800 -0.044 0.000 1.095 258 F CA -0.469 57.492 58.000 -0.064 0.000 1.174 258 F CB 0.642 39.606 39.000 -0.061 0.000 1.105 258 F HN 0.344 nan 8.300 nan 0.000 0.535 259 L N 3.249 124.507 121.223 0.058 0.000 2.552 259 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 259 L C 1.282 178.194 176.870 0.069 0.000 1.146 259 L CA 0.819 55.673 54.840 0.023 0.000 0.858 259 L CB -1.208 40.872 42.059 0.036 0.000 0.969 259 L HN 0.922 nan 8.230 nan 0.000 0.451 260 G N -0.275 108.588 108.800 0.106 0.000 2.795 260 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.664 260 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.664 260 G C -0.197 174.753 174.900 0.083 0.000 1.381 260 G CA -0.323 44.850 45.100 0.121 0.000 0.853 260 G HN 0.183 nan 8.290 nan 0.000 0.545 261 K N 0.978 121.435 120.400 0.095 0.000 2.338 261 K HA 0.259 4.579 4.320 -0.000 0.000 0.290 261 K C 0.150 176.794 176.600 0.072 0.000 1.069 261 K CA 0.128 56.467 56.287 0.087 0.000 0.941 261 K CB 0.167 32.732 32.500 0.108 0.000 1.023 261 K HN 0.531 nan 8.250 nan 0.000 0.477 262 Q N 3.384 123.221 119.800 0.062 0.000 2.274 262 Q HA 0.088 4.428 4.340 -0.000 0.000 0.260 262 Q C -0.351 175.674 176.000 0.042 0.000 0.974 262 Q CA -0.508 55.329 55.803 0.056 0.000 0.876 262 Q CB 1.769 30.547 28.738 0.066 0.000 1.297 262 Q HN 0.651 nan 8.270 nan 0.000 0.446 263 D N 0.346 120.766 120.400 0.033 0.000 2.234 263 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 263 D C 0.174 176.480 176.300 0.010 0.000 0.962 263 D CA 0.753 54.765 54.000 0.020 0.000 0.855 263 D CB 0.250 41.059 40.800 0.014 0.000 0.951 263 D HN 0.196 nan 8.370 nan 0.000 0.500 264 N N 0.566 119.272 118.700 0.009 0.000 2.678 264 N HA 0.054 4.794 4.740 -0.000 0.000 0.231 264 N C 0.294 175.804 175.510 -0.001 0.000 1.038 264 N CA -0.160 52.882 53.050 -0.014 0.000 0.932 264 N CB 1.187 39.662 38.487 -0.020 0.000 1.176 264 N HN -0.061 nan 8.380 nan 0.000 0.511 265 V N 3.742 123.659 119.914 0.005 0.000 2.685 265 V HA 0.148 4.268 4.120 -0.000 0.000 0.244 265 V C 1.893 178.000 176.094 0.022 0.000 1.054 265 V CA 1.702 64.020 62.300 0.031 0.000 1.076 265 V CB -0.477 31.379 31.823 0.055 0.000 0.725 265 V HN 0.599 nan 8.190 nan 0.000 0.467 266 A N -0.153 122.645 122.820 -0.035 0.000 1.927 266 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 266 A C 2.124 179.622 177.584 -0.144 0.000 1.185 266 A CA 2.602 54.539 52.037 -0.167 0.000 0.639 266 A CB -0.767 17.802 19.000 -0.719 0.000 0.820 266 A HN 0.730 nan 8.150 nan 0.000 0.451 267 E N -0.412 119.704 120.200 -0.139 0.000 2.031 267 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 267 E C 1.642 178.201 176.600 -0.069 0.000 0.994 267 E CA 1.482 57.815 56.400 -0.111 0.000 0.800 267 E CB -0.240 29.401 29.700 -0.098 0.000 0.752 267 E HN 0.681 nan 8.360 nan 0.000 0.447 268 L N -0.332 120.865 121.223 -0.044 0.000 2.650 268 L HA 0.100 4.440 4.340 -0.000 0.000 0.235 268 L C 1.666 178.544 176.870 0.014 0.000 1.149 268 L CA 0.640 55.468 54.840 -0.020 0.000 0.887 268 L CB -0.172 41.901 42.059 0.023 0.000 1.021 268 L HN 0.074 nan 8.230 nan 0.000 0.441 269 L N -0.023 121.210 121.223 0.018 0.000 2.145 269 L HA 0.123 4.463 4.340 -0.000 0.000 0.201 269 L C 2.850 179.746 176.870 0.044 0.000 1.075 269 L CA 0.979 55.846 54.840 0.046 0.000 0.773 269 L CB -0.411 41.702 42.059 0.089 0.000 0.936 269 L HN 0.392 nan 8.230 nan 0.000 0.451 270 A N -0.102 122.734 122.820 0.026 0.000 1.908 270 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 270 A C 2.306 179.912 177.584 0.037 0.000 1.181 270 A CA 2.134 54.193 52.037 0.036 0.000 0.627 270 A CB -0.663 18.348 19.000 0.019 0.000 0.818 270 A HN 0.487 nan 8.150 nan 0.000 0.445 271 M N 0.239 119.847 119.600 0.013 0.000 2.144 271 M HA -0.110 4.370 4.480 -0.000 0.000 0.260 271 M C 0.584 176.908 176.300 0.039 0.000 1.067 271 M CA 1.320 56.625 55.300 0.010 0.000 1.095 271 M CB -0.361 32.221 32.600 -0.029 0.000 1.365 271 M HN 0.345 nan 8.290 nan 0.000 0.406 272 S N 0.914 116.644 115.700 0.050 0.000 2.596 272 S HA 0.005 4.475 4.470 -0.000 0.000 0.260 272 S C 0.044 174.702 174.600 0.097 0.000 1.336 272 S CA -0.231 58.012 58.200 0.071 0.000 0.993 272 S CB 0.847 64.087 63.200 0.067 0.000 0.923 272 S HN 0.382 nan 8.310 nan 0.000 0.567 273 D N -0.468 120.007 120.400 0.125 0.000 2.520 273 D HA 0.413 5.053 4.640 -0.000 0.000 0.223 273 D C -0.596 175.853 176.300 0.249 0.000 1.186 273 D CA 0.016 54.137 54.000 0.202 0.000 0.821 273 D CB 0.450 41.351 40.800 0.170 0.000 1.072 273 D HN 0.293 nan 8.370 nan 0.000 0.518 274 L N 1.205 122.523 121.223 0.159 0.000 3.882 274 L HA 0.202 4.542 4.340 -0.000 0.000 0.266 274 L C -1.854 175.081 176.870 0.108 0.000 1.003 274 L CA -0.534 54.388 54.840 0.135 0.000 1.166 274 L CB 0.634 42.802 42.059 0.182 0.000 1.952 274 L HN -0.065 nan 8.230 nan 0.000 0.567 275 M N 3.813 123.460 119.600 0.079 0.000 2.528 275 M HA 0.815 5.295 4.480 -0.000 0.000 0.318 275 M C -1.749 174.605 176.300 0.090 0.000 1.195 275 M CA -0.329 55.016 55.300 0.074 0.000 1.000 275 M CB 1.678 34.296 32.600 0.031 0.000 1.615 275 M HN 0.476 nan 8.290 nan 0.000 0.469 276 L N 2.945 124.247 121.223 0.131 0.000 2.362 276 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 276 L C -1.347 175.660 176.870 0.228 0.000 1.002 276 L CA -0.468 54.465 54.840 0.155 0.000 0.818 276 L CB 2.036 44.180 42.059 0.141 0.000 1.298 276 L HN 0.754 nan 8.230 nan 0.000 0.420 277 L N 4.120 125.428 121.223 0.141 0.000 2.555 277 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 277 L C -1.013 175.909 176.870 0.087 0.000 0.972 277 L CA 0.191 55.104 54.840 0.122 0.000 0.876 277 L CB 1.254 43.329 42.059 0.026 0.000 1.216 277 L HN 0.542 nan 8.230 nan 0.000 0.415 278 L N 2.678 123.963 121.223 0.103 0.000 3.218 278 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 278 L C 0.566 177.469 176.870 0.054 0.000 1.287 278 L CA -0.206 54.669 54.840 0.058 0.000 1.024 278 L CB 0.630 42.712 42.059 0.038 0.000 1.409 278 L HN 0.472 nan 8.230 nan 0.000 0.580 279 S N 0.842 116.579 115.700 0.061 0.000 2.573 279 S HA -0.019 4.451 4.470 -0.000 0.000 0.277 279 S C 1.384 176.007 174.600 0.038 0.000 1.346 279 S CA -0.099 58.132 58.200 0.051 0.000 1.034 279 S CB 1.010 64.235 63.200 0.043 0.000 0.879 279 S HN 0.564 nan 8.310 nan 0.000 0.528 280 E N 1.161 121.383 120.200 0.037 0.000 2.170 280 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 280 E C 0.418 177.037 176.600 0.032 0.000 0.981 280 E CA 0.596 57.016 56.400 0.033 0.000 0.830 280 E CB 0.196 29.915 29.700 0.032 0.000 0.775 280 E HN 0.416 nan 8.360 nan 0.000 0.470 281 K N 0.834 121.255 120.400 0.035 0.000 2.656 281 K HA 0.210 4.530 4.320 -0.000 0.000 0.241 281 K C -1.868 174.755 176.600 0.039 0.000 0.967 281 K CA -0.311 55.998 56.287 0.036 0.000 0.946 281 K CB 1.591 34.114 32.500 0.038 0.000 1.164 281 K HN 0.056 nan 8.250 nan 0.000 0.459 282 E N 2.281 122.504 120.200 0.039 0.000 2.274 282 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 282 E C -0.217 176.421 176.600 0.063 0.000 0.891 282 E CA -0.440 55.989 56.400 0.048 0.000 0.784 282 E CB 1.283 31.004 29.700 0.034 0.000 1.225 282 E HN 0.551 nan 8.360 nan 0.000 0.412 283 S N 4.102 119.858 115.700 0.094 0.000 2.368 283 S HA 0.029 4.498 4.470 -0.000 0.000 0.224 283 S C 0.247 174.963 174.600 0.193 0.000 1.029 283 S CA 0.598 58.871 58.200 0.123 0.000 0.988 283 S CB -0.003 63.272 63.200 0.125 0.000 0.838 283 S HN 0.478 nan 8.310 nan 0.000 0.462 284 F N 0.165 120.134 119.950 0.031 0.000 2.628 284 F HA 0.572 5.099 4.527 -0.000 0.000 0.309 284 F C -0.492 175.307 175.800 -0.001 0.000 1.108 284 F CA -0.865 57.153 58.000 0.031 0.000 0.971 284 F CB 1.362 40.387 39.000 0.041 0.000 1.279 284 F HN 0.015 nan 8.300 nan 0.000 0.441 285 G N 4.727 113.542 108.800 0.026 0.000 2.547 285 G HA2 0.418 4.378 3.960 -0.000 0.000 0.327 285 G HA3 0.418 4.378 3.960 -0.000 0.000 0.327 285 G C 0.090 175.056 174.900 0.110 0.000 1.118 285 G CA -0.339 44.786 45.100 0.041 0.000 1.022 285 G HN 0.669 nan 8.290 nan 0.000 0.464 286 L N 4.117 125.427 121.223 0.144 0.000 2.093 286 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 286 L C 2.870 179.684 176.870 -0.093 0.000 1.085 286 L CA 1.977 56.847 54.840 0.050 0.000 0.755 286 L CB -0.152 41.903 42.059 -0.006 0.000 0.904 286 L HN 0.478 nan 8.230 nan 0.000 0.435 287 V N -3.858 115.994 119.914 -0.103 0.000 2.970 287 V HA -0.161 3.959 4.120 -0.000 0.000 0.260 287 V C 2.336 178.331 176.094 -0.164 0.000 1.100 287 V CA 1.085 63.295 62.300 -0.151 0.000 1.122 287 V CB -0.847 30.901 31.823 -0.125 0.000 0.721 287 V HN 0.365 nan 8.190 nan 0.000 0.483 288 L N -0.826 120.308 121.223 -0.149 0.000 2.017 288 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 288 L C 2.621 179.371 176.870 -0.200 0.000 1.073 288 L CA 1.457 56.202 54.840 -0.158 0.000 0.745 288 L CB -0.544 41.415 42.059 -0.166 0.000 0.894 288 L HN 0.322 nan 8.230 nan 0.000 0.432 289 L N 0.105 121.172 121.223 -0.260 0.000 1.955 289 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 289 L C 2.470 179.158 176.870 -0.304 0.000 1.072 289 L CA 1.785 56.445 54.840 -0.302 0.000 0.755 289 L CB -0.822 41.031 42.059 -0.343 0.000 0.888 289 L HN 0.214 nan 8.230 nan 0.000 0.432 290 E N -0.982 118.957 120.200 -0.435 0.000 2.253 290 E HA -0.318 4.032 4.350 -0.000 0.000 0.202 290 E C 2.052 178.444 176.600 -0.346 0.000 1.014 290 E CA 1.209 57.153 56.400 -0.760 0.000 0.823 290 E CB -0.242 28.957 29.700 -0.835 0.000 0.736 290 E HN 0.589 nan 8.360 nan 0.000 0.478 291 A N 0.618 123.329 122.820 -0.182 0.000 1.850 291 A HA -0.080 4.240 4.320 -0.000 0.000 0.212 291 A C 2.115 179.682 177.584 -0.028 0.000 1.208 291 A CA 0.894 52.894 52.037 -0.062 0.000 0.609 291 A CB -0.335 18.631 19.000 -0.057 0.000 0.860 291 A HN 0.077 nan 8.150 nan 0.000 0.448 292 M N -0.098 119.467 119.600 -0.058 0.000 2.117 292 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 292 M C 2.409 178.739 176.300 0.049 0.000 1.065 292 M CA 1.444 56.734 55.300 -0.016 0.000 1.114 292 M CB -0.423 32.150 32.600 -0.045 0.000 1.361 292 M HN 0.463 nan 8.290 nan 0.000 0.408 293 A N -0.139 122.689 122.820 0.012 0.000 2.084 293 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 293 A C 1.878 179.613 177.584 0.252 0.000 1.161 293 A CA 1.672 53.773 52.037 0.107 0.000 0.653 293 A CB -1.060 17.920 19.000 -0.033 0.000 0.802 293 A HN 0.808 nan 8.150 nan 0.000 0.457 294 C N -3.505 115.906 119.300 0.185 0.000 2.742 294 C HA 0.630 5.090 4.460 -0.000 0.000 0.283 294 C C 1.274 176.347 174.990 0.139 0.000 1.451 294 C CA -0.301 58.833 59.018 0.193 0.000 1.785 294 C CB -0.926 26.913 27.740 0.165 0.000 2.664 294 C HN 1.765 nan 8.230 nan 0.000 0.544 295 G N 1.010 109.882 108.800 0.120 0.000 2.256 295 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.272 295 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.272 295 G C -0.413 174.515 174.900 0.048 0.000 1.076 295 G CA 0.253 45.401 45.100 0.081 0.000 0.882 295 G HN 1.136 nan 8.290 nan 0.000 0.497 296 V N 0.816 120.750 119.914 0.034 0.000 2.378 296 V HA 0.471 4.591 4.120 -0.000 0.000 0.288 296 V C -1.678 174.406 176.094 -0.017 0.000 1.016 296 V CA -1.836 60.475 62.300 0.018 0.000 0.840 296 V CB 1.975 33.821 31.823 0.037 0.000 0.994 296 V HN 0.182 nan 8.190 nan 0.000 0.431 297 P HA 0.366 nan 4.420 nan 0.000 0.272 297 P C -0.705 176.593 177.300 -0.003 0.000 1.223 297 P CA -0.165 62.896 63.100 -0.065 0.000 0.784 297 P CB 0.475 32.088 31.700 -0.145 0.000 0.923 298 C N 0.484 119.788 119.300 0.006 0.000 3.086 298 C HA 0.689 5.149 4.460 -0.000 0.000 0.311 298 C C -0.713 174.315 174.990 0.063 0.000 1.260 298 C CA -1.001 58.038 59.018 0.035 0.000 1.426 298 C CB 0.383 28.124 27.740 0.001 0.000 1.826 298 C HN 0.412 nan 8.230 nan 0.000 0.474 299 I N 2.323 122.942 120.570 0.083 0.000 2.355 299 I HA 0.645 4.815 4.170 -0.000 0.000 0.288 299 I C 0.688 176.829 176.117 0.041 0.000 0.999 299 I CA 0.105 61.457 61.300 0.086 0.000 1.163 299 I CB 1.391 39.447 38.000 0.093 0.000 1.316 299 I HN 1.027 nan 8.210 nan 0.000 0.454 300 G N 3.227 112.033 108.800 0.009 0.000 2.498 300 G HA2 0.639 4.599 3.960 -0.000 0.000 0.312 300 G HA3 0.639 4.599 3.960 -0.000 0.000 0.312 300 G C -0.460 174.434 174.900 -0.011 0.000 1.230 300 G CA -0.522 44.576 45.100 -0.003 0.000 0.968 300 G HN 0.516 nan 8.290 nan 0.000 0.481 301 T N -1.558 112.996 114.554 0.000 0.000 2.909 301 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 301 T C 0.425 175.125 174.700 -0.001 0.000 1.005 301 T CA -0.677 61.425 62.100 0.003 0.000 1.084 301 T CB 1.640 70.518 68.868 0.016 0.000 0.975 301 T HN 0.500 nan 8.240 nan 0.000 0.509 302 R N 1.737 122.240 120.500 0.004 0.000 2.351 302 R HA 0.472 4.812 4.340 -0.000 0.000 0.321 302 R C -1.374 174.935 176.300 0.016 0.000 1.182 302 R CA -0.159 55.947 56.100 0.011 0.000 1.011 302 R CB -0.645 29.668 30.300 0.023 0.000 1.048 302 R HN 0.603 nan 8.270 nan 0.000 0.490 303 V N 3.179 123.102 119.914 0.014 0.000 2.950 303 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 303 V C 0.781 176.888 176.094 0.021 0.000 1.297 303 V CA -0.366 61.945 62.300 0.020 0.000 0.962 303 V CB 1.464 33.300 31.823 0.022 0.000 1.081 303 V HN 0.976 nan 8.190 nan 0.000 0.432 304 G N 3.642 112.460 108.800 0.029 0.000 2.672 304 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.324 304 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.324 304 G C 0.911 175.834 174.900 0.038 0.000 1.286 304 G CA 0.734 45.857 45.100 0.037 0.000 1.004 304 G HN 2.145 nan 8.290 nan 0.000 0.548 305 G N -0.623 108.198 108.800 0.035 0.000 3.609 305 G HA2 0.478 4.438 3.960 -0.000 0.000 0.280 305 G HA3 0.478 4.438 3.960 -0.000 0.000 0.280 305 G C 1.268 176.138 174.900 -0.050 0.000 1.155 305 G CA 0.620 45.735 45.100 0.024 0.000 0.876 305 G HN 0.484 nan 8.290 nan 0.000 0.535 306 I N 1.232 121.780 120.570 -0.038 0.000 2.333 306 I HA 0.017 4.187 4.170 -0.000 0.000 0.246 306 I C -0.863 175.222 176.117 -0.053 0.000 1.106 306 I CA 0.571 61.831 61.300 -0.068 0.000 1.411 306 I CB -1.313 36.661 38.000 -0.043 0.000 1.082 306 I HN 0.003 nan 8.210 nan 0.000 0.420 307 P HA -0.026 nan 4.420 nan 0.000 0.258 307 P C 0.656 177.975 177.300 0.033 0.000 1.319 307 P CA 0.842 63.945 63.100 0.006 0.000 0.785 307 P CB -0.284 31.428 31.700 0.021 0.000 1.252 308 E N -1.504 118.719 120.200 0.039 0.000 2.498 308 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 308 E C 0.960 177.616 176.600 0.092 0.000 1.013 308 E CA 0.128 56.603 56.400 0.125 0.000 0.927 308 E CB 0.510 30.381 29.700 0.285 0.000 1.012 308 E HN 0.111 nan 8.360 nan 0.000 0.482 309 V N 0.550 120.450 119.914 -0.023 0.000 3.473 309 V HA 0.203 4.323 4.120 -0.000 0.000 0.253 309 V C 0.436 176.502 176.094 -0.047 0.000 1.340 309 V CA 0.293 62.547 62.300 -0.077 0.000 1.103 309 V CB 1.073 32.693 31.823 -0.337 0.000 0.881 309 V HN 0.084 nan 8.190 nan 0.000 0.451 310 I N 0.892 121.431 120.570 -0.052 0.000 2.404 310 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 310 I C -0.545 175.555 176.117 -0.028 0.000 0.992 310 I CA -0.378 60.891 61.300 -0.052 0.000 1.149 310 I CB 1.912 39.866 38.000 -0.077 0.000 1.315 310 I HN 0.124 nan 8.210 nan 0.000 0.446 311 Q N 4.556 124.341 119.800 -0.025 0.000 2.333 311 Q HA 0.287 4.627 4.340 -0.000 0.000 0.265 311 Q C -0.637 175.370 176.000 0.012 0.000 0.989 311 Q CA -0.505 55.300 55.803 0.003 0.000 0.842 311 Q CB 1.062 29.799 28.738 -0.002 0.000 1.262 311 Q HN 0.489 nan 8.270 nan 0.000 0.451 312 H N 2.156 121.196 119.070 -0.050 0.000 2.964 312 H HA 0.389 4.945 4.556 -0.000 0.000 0.328 312 H C 0.676 175.940 175.328 -0.105 0.000 1.030 312 H CA 1.267 57.276 56.048 -0.064 0.000 1.445 312 H CB 0.404 30.173 29.762 0.012 0.000 1.449 312 H HN 0.871 nan 8.280 nan 0.000 0.581 313 G N 3.722 112.540 108.800 0.030 0.000 2.250 313 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.189 313 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.189 313 G C 0.369 175.165 174.900 -0.173 0.000 1.298 313 G CA 0.102 45.159 45.100 -0.071 0.000 1.246 313 G HN 0.579 nan 8.290 nan 0.000 0.513 314 D N 0.140 120.479 120.400 -0.102 0.000 2.218 314 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 314 D C 2.660 178.889 176.300 -0.118 0.000 0.976 314 D CA 2.971 56.912 54.000 -0.097 0.000 0.853 314 D CB -0.050 40.720 40.800 -0.050 0.000 0.939 314 D HN 0.583 nan 8.370 nan 0.000 0.481 315 T N -3.618 110.868 114.554 -0.114 0.000 2.852 315 T HA 0.361 4.711 4.350 -0.000 0.000 0.256 315 T C 1.164 175.771 174.700 -0.155 0.000 1.038 315 T CA 0.704 62.744 62.100 -0.100 0.000 1.141 315 T CB 0.306 69.140 68.868 -0.056 0.000 0.869 315 T HN 0.164 nan 8.240 nan 0.000 0.439 316 G N -0.648 108.008 108.800 -0.240 0.000 2.500 316 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 316 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 316 G C -2.165 172.434 174.900 -0.503 0.000 1.242 316 G CA -1.085 43.832 45.100 -0.304 0.000 0.859 316 G HN 0.221 nan 8.290 nan 0.000 0.481 317 Y N -0.799 119.421 120.300 -0.133 0.000 2.512 317 Y HA 0.728 5.278 4.550 -0.000 0.000 0.348 317 Y C -0.067 175.574 175.900 -0.432 0.000 0.990 317 Y CA -0.786 57.098 58.100 -0.359 0.000 1.033 317 Y CB 2.472 40.834 38.460 -0.163 0.000 1.259 317 Y HN 0.334 nan 8.280 nan 0.000 0.461 318 L N 3.797 124.660 121.223 -0.600 0.000 2.325 318 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 318 L C -0.904 175.889 176.870 -0.128 0.000 1.004 318 L CA -0.695 53.985 54.840 -0.267 0.000 0.823 318 L CB 0.980 42.934 42.059 -0.176 0.000 1.236 318 L HN 0.799 nan 8.230 nan 0.000 0.415 319 C N -0.289 118.989 119.300 -0.036 0.000 2.707 319 C HA 0.583 5.043 4.460 -0.000 0.000 0.313 319 C C 0.165 175.165 174.990 0.017 0.000 1.209 319 C CA -1.168 57.857 59.018 0.012 0.000 1.635 319 C CB 1.694 29.438 27.740 0.007 0.000 2.206 319 C HN 0.677 nan 8.230 nan 0.000 0.485 320 E N 0.795 121.012 120.200 0.027 0.000 2.467 320 E HA 0.037 4.387 4.350 -0.000 0.000 0.264 320 E C 0.210 176.823 176.600 0.021 0.000 1.020 320 E CA 0.362 56.778 56.400 0.025 0.000 0.945 320 E CB 0.865 30.581 29.700 0.026 0.000 0.942 320 E HN 0.735 nan 8.360 nan 0.000 0.449 321 V N 2.702 122.628 119.914 0.021 0.000 2.529 321 V HA 0.269 4.389 4.120 -0.000 0.000 0.292 321 V C 1.245 177.351 176.094 0.021 0.000 1.028 321 V CA 1.548 63.861 62.300 0.022 0.000 1.074 321 V CB 0.042 31.878 31.823 0.023 0.000 0.958 321 V HN 0.910 nan 8.190 nan 0.000 0.481 322 G N 4.711 113.524 108.800 0.020 0.000 2.179 322 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 322 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 322 G C 0.150 175.059 174.900 0.016 0.000 0.977 322 G CA 0.344 45.455 45.100 0.019 0.000 0.641 322 G HN 1.010 nan 8.290 nan 0.000 0.533 323 D N 0.586 120.995 120.400 0.015 0.000 2.563 323 D HA 0.500 5.140 4.640 -0.000 0.000 0.222 323 D C 1.610 177.916 176.300 0.010 0.000 1.145 323 D CA 0.677 54.685 54.000 0.013 0.000 1.001 323 D CB 0.217 41.025 40.800 0.013 0.000 1.049 323 D HN 0.075 nan 8.370 nan 0.000 0.515 324 T N 0.680 115.240 114.554 0.011 0.000 2.652 324 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 324 T C 1.882 176.584 174.700 0.004 0.000 1.039 324 T CA 2.647 64.754 62.100 0.011 0.000 1.153 324 T CB -0.181 68.698 68.868 0.018 0.000 0.863 324 T HN 0.502 nan 8.240 nan 0.000 0.428 325 T N -0.907 113.649 114.554 0.003 0.000 2.803 325 T HA 0.031 4.381 4.350 -0.000 0.000 0.269 325 T C 2.115 176.808 174.700 -0.011 0.000 1.052 325 T CA 1.502 63.599 62.100 -0.004 0.000 1.136 325 T CB -1.098 67.769 68.868 -0.002 0.000 0.864 325 T HN 0.453 nan 8.240 nan 0.000 0.467 326 G N 0.933 109.728 108.800 -0.007 0.000 2.396 326 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 326 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 326 G C 1.631 176.517 174.900 -0.024 0.000 1.166 326 G CA 0.641 45.733 45.100 -0.012 0.000 0.793 326 G HN 0.478 nan 8.290 nan 0.000 0.533 327 V N 1.771 121.675 119.914 -0.016 0.000 2.427 327 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 327 V C 3.310 179.385 176.094 -0.032 0.000 1.051 327 V CA 1.756 64.044 62.300 -0.021 0.000 1.048 327 V CB -0.920 30.904 31.823 0.001 0.000 0.666 327 V HN 0.458 nan 8.190 nan 0.000 0.456 328 A N 0.653 123.458 122.820 -0.025 0.000 1.869 328 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 328 A C 1.967 179.519 177.584 -0.053 0.000 1.203 328 A CA 2.444 54.460 52.037 -0.035 0.000 0.638 328 A CB -0.902 18.078 19.000 -0.032 0.000 0.831 328 A HN 0.550 nan 8.150 nan 0.000 0.450 329 D N -0.859 119.506 120.400 -0.058 0.000 2.205 329 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 329 D C 1.994 178.227 176.300 -0.112 0.000 1.002 329 D CA 2.008 55.963 54.000 -0.074 0.000 0.848 329 D CB -0.745 40.014 40.800 -0.069 0.000 0.975 329 D HN 0.501 nan 8.370 nan 0.000 0.449 330 Q N -0.072 119.626 119.800 -0.171 0.000 2.234 330 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 330 Q C 1.806 177.684 176.000 -0.202 0.000 0.980 330 Q CA 1.512 57.117 55.803 -0.331 0.000 0.869 330 Q CB -0.301 28.152 28.738 -0.476 0.000 0.912 330 Q HN 0.345 nan 8.270 nan 0.000 0.436 331 A N -0.164 122.603 122.820 -0.087 0.000 1.855 331 A HA -0.086 4.234 4.320 -0.000 0.000 0.213 331 A C 1.951 179.528 177.584 -0.012 0.000 1.195 331 A CA 1.120 53.148 52.037 -0.014 0.000 0.610 331 A CB -0.667 18.335 19.000 0.004 0.000 0.837 331 A HN 0.467 nan 8.150 nan 0.000 0.444 332 I N -0.462 120.084 120.570 -0.040 0.000 2.286 332 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 332 I C 2.294 178.394 176.117 -0.027 0.000 1.115 332 I CA 2.339 63.615 61.300 -0.041 0.000 1.392 332 I CB -0.364 37.602 38.000 -0.056 0.000 1.065 332 I HN 0.476 nan 8.210 nan 0.000 0.418 333 Q N 0.558 120.336 119.800 -0.037 0.000 2.061 333 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 333 Q C 2.280 178.295 176.000 0.025 0.000 0.984 333 Q CA 2.499 58.289 55.803 -0.022 0.000 0.846 333 Q CB -0.575 28.128 28.738 -0.058 0.000 0.902 333 Q HN 0.592 nan 8.270 nan 0.000 0.421 334 L N 0.386 121.641 121.223 0.054 0.000 2.109 334 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 334 L C 2.226 179.182 176.870 0.143 0.000 1.086 334 L CA 0.932 55.867 54.840 0.158 0.000 0.760 334 L CB -0.421 41.790 42.059 0.253 0.000 0.910 334 L HN 0.217 nan 8.230 nan 0.000 0.437 335 L N -0.543 120.722 121.223 0.069 0.000 2.275 335 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 335 L C 2.406 179.253 176.870 -0.040 0.000 1.119 335 L CA 1.278 56.107 54.840 -0.018 0.000 0.790 335 L CB -1.340 40.708 42.059 -0.019 0.000 0.919 335 L HN 0.332 nan 8.230 nan 0.000 0.443 336 K N -0.093 120.302 120.400 -0.009 0.000 1.980 336 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 336 K C 0.794 177.395 176.600 0.001 0.000 1.043 336 K CA 0.311 56.592 56.287 -0.010 0.000 0.938 336 K CB -0.386 32.112 32.500 -0.004 0.000 0.724 336 K HN 0.301 nan 8.250 nan 0.000 0.438 337 D N 1.163 121.580 120.400 0.028 0.000 2.449 337 D HA -0.092 4.548 4.640 -0.000 0.000 0.236 337 D C 0.534 176.864 176.300 0.050 0.000 1.149 337 D CA 0.563 54.590 54.000 0.046 0.000 0.878 337 D CB 1.154 41.997 40.800 0.072 0.000 1.198 337 D HN 0.032 nan 8.370 nan 0.000 0.446 338 E N 2.553 122.781 120.200 0.046 0.000 2.175 338 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 338 E C 1.434 178.091 176.600 0.094 0.000 0.934 338 E CA 0.174 56.603 56.400 0.048 0.000 0.870 338 E CB -0.216 29.498 29.700 0.022 0.000 0.838 338 E HN 0.692 nan 8.360 nan 0.000 0.474 339 E N 1.119 121.363 120.200 0.074 0.000 2.007 339 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 339 E C 2.267 178.919 176.600 0.087 0.000 0.999 339 E CA 1.026 57.468 56.400 0.070 0.000 0.811 339 E CB -0.102 29.627 29.700 0.049 0.000 0.762 339 E HN 0.044 nan 8.360 nan 0.000 0.450 340 L N 1.552 122.829 121.223 0.090 0.000 2.043 340 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 340 L C 2.556 179.491 176.870 0.109 0.000 1.075 340 L CA 2.292 57.186 54.840 0.091 0.000 0.752 340 L CB -0.814 41.306 42.059 0.102 0.000 0.891 340 L HN 0.354 nan 8.230 nan 0.000 0.432 341 H N 0.113 119.219 119.070 0.059 0.000 2.353 341 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 341 H C 2.263 177.620 175.328 0.048 0.000 1.090 341 H CA 2.127 58.212 56.048 0.063 0.000 1.327 341 H CB 0.169 29.967 29.762 0.060 0.000 1.383 341 H HN 0.413 nan 8.280 nan 0.000 0.508 342 R N -0.127 120.474 120.500 0.167 0.000 2.093 342 R HA -0.062 4.277 4.340 -0.000 0.000 0.224 342 R C 2.222 178.538 176.300 0.027 0.000 1.101 342 R CA 0.901 57.061 56.100 0.101 0.000 0.979 342 R CB 0.039 30.407 30.300 0.114 0.000 0.877 342 R HN 0.349 nan 8.270 nan 0.000 0.441 343 N N 1.206 119.922 118.700 0.028 0.000 2.043 343 N HA -0.222 4.518 4.740 -0.000 0.000 0.193 343 N C 1.695 177.194 175.510 -0.019 0.000 1.037 343 N CA 1.518 54.573 53.050 0.009 0.000 0.851 343 N CB -0.263 38.234 38.487 0.017 0.000 1.027 343 N HN 0.190 nan 8.380 nan 0.000 0.422 344 M N 0.361 119.934 119.600 -0.044 0.000 2.159 344 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 344 M C 1.817 178.063 176.300 -0.090 0.000 1.063 344 M CA 1.782 57.034 55.300 -0.081 0.000 1.110 344 M CB -0.353 32.179 32.600 -0.112 0.000 1.374 344 M HN 0.164 nan 8.290 nan 0.000 0.411 345 G N -0.147 108.582 108.800 -0.119 0.000 2.470 345 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 345 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 345 G C 1.253 176.140 174.900 -0.021 0.000 1.121 345 G CA 0.943 45.986 45.100 -0.094 0.000 0.766 345 G HN 0.614 nan 8.290 nan 0.000 0.553 346 E N -0.604 119.589 120.200 -0.010 0.000 2.127 346 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 346 E C 2.661 179.272 176.600 0.017 0.000 0.964 346 E CA -0.340 56.067 56.400 0.012 0.000 0.832 346 E CB 0.023 29.729 29.700 0.010 0.000 0.790 346 E HN 0.048 nan 8.360 nan 0.000 0.465 347 R N 0.754 121.256 120.500 0.003 0.000 2.115 347 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 347 R C 2.089 178.400 176.300 0.019 0.000 1.111 347 R CA 1.027 57.132 56.100 0.008 0.000 0.976 347 R CB -0.285 30.009 30.300 -0.009 0.000 0.870 347 R HN 0.116 nan 8.270 nan 0.000 0.445 348 A N 0.949 123.771 122.820 0.003 0.000 1.873 348 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 348 A C 2.212 179.833 177.584 0.062 0.000 1.186 348 A CA 1.472 53.514 52.037 0.009 0.000 0.616 348 A CB -0.487 18.497 19.000 -0.026 0.000 0.823 348 A HN 0.293 nan 8.150 nan 0.000 0.442 349 R N -0.018 120.533 120.500 0.084 0.000 2.105 349 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 349 R C 1.873 178.331 176.300 0.264 0.000 1.135 349 R CA 1.951 58.155 56.100 0.173 0.000 0.967 349 R CB -0.287 30.099 30.300 0.143 0.000 0.861 349 R HN 0.675 nan 8.270 nan 0.000 0.442 350 E N 0.109 120.406 120.200 0.161 0.000 2.046 350 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 350 E C 2.039 178.753 176.600 0.190 0.000 0.982 350 E CA 1.476 57.974 56.400 0.163 0.000 0.800 350 E CB 0.008 29.750 29.700 0.071 0.000 0.756 350 E HN 0.488 nan 8.360 nan 0.000 0.449 351 S N 0.654 116.434 115.700 0.134 0.000 2.420 351 S HA -0.163 4.307 4.470 -0.000 0.000 0.237 351 S C 2.147 176.872 174.600 0.207 0.000 1.023 351 S CA 1.110 59.383 58.200 0.121 0.000 0.991 351 S CB -0.612 62.641 63.200 0.088 0.000 0.792 351 S HN 0.033 nan 8.310 nan 0.000 0.488 352 V N 0.838 120.898 119.914 0.244 0.000 2.220 352 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 352 V C 2.073 178.273 176.094 0.177 0.000 1.049 352 V CA 2.013 64.457 62.300 0.240 0.000 1.003 352 V CB -1.107 30.725 31.823 0.016 0.000 0.634 352 V HN 0.625 nan 8.190 nan 0.000 0.444 353 Y N -0.104 120.281 120.300 0.142 0.000 2.553 353 Y HA 0.006 4.556 4.550 -0.000 0.000 0.303 353 Y C 2.193 178.127 175.900 0.057 0.000 1.194 353 Y CA 0.860 59.023 58.100 0.105 0.000 1.305 353 Y CB -0.117 38.394 38.460 0.084 0.000 1.045 353 Y HN 0.366 nan 8.280 nan 0.000 0.514 354 E N 0.789 121.078 120.200 0.148 0.000 2.175 354 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 354 E C 1.585 178.145 176.600 -0.066 0.000 0.934 354 E CA 0.962 57.387 56.400 0.042 0.000 0.870 354 E CB 0.126 29.841 29.700 0.025 0.000 0.838 354 E HN 0.532 nan 8.360 nan 0.000 0.474 355 Q N -1.260 118.425 119.800 -0.191 0.000 2.164 355 Q HA 0.200 4.540 4.340 -0.000 0.000 0.226 355 Q C -0.209 175.380 176.000 -0.685 0.000 0.813 355 Q CA -0.151 55.369 55.803 -0.472 0.000 0.978 355 Q CB 0.395 28.722 28.738 -0.685 0.000 1.149 355 Q HN 0.172 nan 8.270 nan 0.000 0.489 356 F N 1.472 121.404 119.950 -0.030 0.000 2.850 356 F HA 0.417 4.944 4.527 -0.000 0.000 0.329 356 F C 0.070 175.891 175.800 0.034 0.000 1.182 356 F CA -0.834 57.182 58.000 0.027 0.000 1.270 356 F CB 0.671 39.681 39.000 0.016 0.000 0.979 356 F HN -0.165 nan 8.300 nan 0.000 0.506 357 R N 0.425 120.994 120.500 0.115 0.000 2.484 357 R HA 0.041 4.381 4.340 -0.000 0.000 0.293 357 R C 1.786 178.111 176.300 0.041 0.000 1.023 357 R CA 0.321 56.466 56.100 0.075 0.000 1.037 357 R CB 0.931 31.265 30.300 0.058 0.000 0.951 357 R HN 0.271 nan 8.270 nan 0.000 0.418 358 S N 3.182 118.870 115.700 -0.021 0.000 2.372 358 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 358 S C 1.561 175.953 174.600 -0.347 0.000 1.044 358 S CA 2.136 60.152 58.200 -0.306 0.000 1.050 358 S CB 0.036 63.109 63.200 -0.212 0.000 0.901 358 S HN 0.773 nan 8.310 nan 0.000 0.447 359 E N 0.192 120.310 120.200 -0.137 0.000 2.274 359 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 359 E C 2.103 178.672 176.600 -0.051 0.000 0.996 359 E CA 0.878 57.228 56.400 -0.084 0.000 0.840 359 E CB -0.215 29.472 29.700 -0.023 0.000 0.772 359 E HN 0.492 nan 8.360 nan 0.000 0.491 360 K N 0.222 120.602 120.400 -0.033 0.000 2.076 360 K HA -0.031 4.288 4.320 -0.000 0.000 0.204 360 K C 1.873 178.463 176.600 -0.017 0.000 1.051 360 K CA 0.821 57.099 56.287 -0.016 0.000 0.949 360 K CB 0.117 32.614 32.500 -0.006 0.000 0.726 360 K HN 0.104 nan 8.250 nan 0.000 0.443 361 I N 0.849 121.423 120.570 0.007 0.000 2.193 361 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 361 I C 2.270 178.399 176.117 0.020 0.000 1.084 361 I CA 1.033 62.361 61.300 0.046 0.000 1.365 361 I CB -1.049 37.144 38.000 0.322 0.000 1.064 361 I HN -0.057 nan 8.210 nan 0.000 0.410 362 V N 0.565 120.502 119.914 0.037 0.000 2.370 362 V HA -0.328 3.792 4.120 -0.000 0.000 0.252 362 V C 2.806 178.953 176.094 0.088 0.000 1.068 362 V CA 2.193 64.570 62.300 0.128 0.000 1.061 362 V CB -0.905 30.919 31.823 0.002 0.000 0.656 362 V HN 0.444 nan 8.190 nan 0.000 0.455 363 S N -1.006 114.706 115.700 0.021 0.000 2.370 363 S HA -0.297 4.173 4.470 -0.000 0.000 0.226 363 S C 2.035 176.621 174.600 -0.023 0.000 1.033 363 S CA 2.108 60.315 58.200 0.012 0.000 1.011 363 S CB -0.210 62.987 63.200 -0.004 0.000 0.852 363 S HN 0.741 nan 8.310 nan 0.000 0.457 364 Q N -0.859 118.889 119.800 -0.087 0.000 2.050 364 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 364 Q C 1.966 177.846 176.000 -0.200 0.000 0.980 364 Q CA 2.015 57.721 55.803 -0.161 0.000 0.840 364 Q CB -0.404 28.182 28.738 -0.253 0.000 0.898 364 Q HN 0.718 nan 8.270 nan 0.000 0.424 365 Y N 0.960 121.155 120.300 -0.176 0.000 2.165 365 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 365 Y C 2.514 177.967 175.900 -0.745 0.000 1.155 365 Y CA 1.307 59.128 58.100 -0.464 0.000 1.164 365 Y CB 0.001 38.227 38.460 -0.390 0.000 0.978 365 Y HN 0.236 nan 8.280 nan 0.000 0.513 366 E N 0.008 120.124 120.200 -0.141 0.000 2.051 366 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 366 E C 2.148 178.857 176.600 0.181 0.000 0.991 366 E CA 2.101 58.558 56.400 0.096 0.000 0.799 366 E CB -0.080 29.777 29.700 0.261 0.000 0.748 366 E HN 0.542 nan 8.360 nan 0.000 0.449 367 T N -0.202 114.397 114.554 0.075 0.000 2.759 367 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 367 T C 1.917 176.669 174.700 0.087 0.000 1.042 367 T CA 1.127 63.278 62.100 0.085 0.000 1.140 367 T CB -0.258 68.620 68.868 0.016 0.000 0.864 367 T HN 0.052 nan 8.240 nan 0.000 0.455 368 I N 0.828 121.392 120.570 -0.011 0.000 2.113 368 I HA -0.091 4.079 4.170 -0.000 0.000 0.238 368 I C 2.504 178.687 176.117 0.110 0.000 1.070 368 I CA 1.117 62.417 61.300 -0.000 0.000 1.332 368 I CB -1.730 36.228 38.000 -0.069 0.000 1.044 368 I HN 0.165 nan 8.210 nan 0.000 0.402 369 Y N 0.493 120.859 120.300 0.110 0.000 2.102 369 Y HA -0.286 4.263 4.550 -0.000 0.000 0.280 369 Y C 2.800 178.670 175.900 -0.049 0.000 1.178 369 Y CA 1.323 59.424 58.100 0.001 0.000 1.146 369 Y CB -1.715 36.697 38.460 -0.081 0.000 0.968 369 Y HN 0.176 nan 8.280 nan 0.000 0.504 370 Y N -0.200 120.208 120.300 0.180 0.000 2.220 370 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 370 Y C 2.227 178.172 175.900 0.076 0.000 1.129 370 Y CA 1.357 59.525 58.100 0.113 0.000 1.161 370 Y CB -0.339 38.182 38.460 0.103 0.000 0.997 370 Y HN 0.051 nan 8.280 nan 0.000 0.522 371 D N -0.772 119.754 120.400 0.211 0.000 2.178 371 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 371 D C 2.282 178.632 176.300 0.084 0.000 0.974 371 D CA 0.945 55.018 54.000 0.121 0.000 0.841 371 D CB -0.399 40.451 40.800 0.083 0.000 0.953 371 D HN 0.244 nan 8.370 nan 0.000 0.478 372 V N 0.238 120.202 119.914 0.083 0.000 2.488 372 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 372 V C 2.170 178.283 176.094 0.032 0.000 1.046 372 V CA 0.985 63.316 62.300 0.051 0.000 1.053 372 V CB -0.166 31.691 31.823 0.057 0.000 0.679 372 V HN 0.113 nan 8.190 nan 0.000 0.458 373 L N 0.190 121.429 121.223 0.026 0.000 2.275 373 L HA -0.081 4.258 4.340 -0.000 0.000 0.215 373 L C 2.644 179.528 176.870 0.022 0.000 1.119 373 L CA 1.777 56.618 54.840 0.001 0.000 0.790 373 L CB -0.576 41.457 42.059 -0.043 0.000 0.919 373 L HN 0.346 nan 8.230 nan 0.000 0.443 374 R N 0.219 120.749 120.500 0.050 0.000 2.096 374 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 374 R C 2.069 178.393 176.300 0.039 0.000 1.127 374 R CA 1.702 57.836 56.100 0.058 0.000 0.968 374 R CB -0.297 30.050 30.300 0.079 0.000 0.861 374 R HN 0.253 nan 8.270 nan 0.000 0.440 375 D N 0.381 120.798 120.400 0.028 0.000 2.117 375 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 375 D C -0.129 176.181 176.300 0.017 0.000 0.987 375 D CA 1.036 55.049 54.000 0.021 0.000 0.829 375 D CB -0.087 40.722 40.800 0.015 0.000 0.961 375 D HN 0.270 nan 8.370 nan 0.000 0.460 376 D N 0.000 120.408 120.400 0.013 0.000 6.856 376 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 376 D CA 0.000 54.005 54.000 0.009 0.000 0.868 376 D CB 0.000 40.802 40.800 0.003 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683