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 2dph_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGNKSVVYHG TRDLRVETVP YPKLEHNNRK LEHAVILKVV STNICGSDQH DATA SEQUENCE IYRGRFIVPK GHVLGHEITG EVVEKGSDVE LMDIGDLVSV PFNVACGRCR DATA SEQUENCE NCKEARSDVC ENNLVNPDAD LGAFGFDLKG WSGGQAEYVL VPYADYMLLK DATA SEQUENCE FGDKEQAMEK IKDLTLISDI LPTGFHGCVS AGVKPGSHVY IAGAGPVGRC DATA SEQUENCE AAAGARLLGA ACVIVGDQNP ERLKLLSDAG FETIDLRNSA PLRDQIDQIL DATA SEQUENCE GKPEVDCGVD AVGFEAHGLG DEANTETPNG ALNSLFDVVR AGGAIGIPGI DATA SEQUENCE YVGSDPDPVN KDAGSGRLHL DFGKMWTKSI RIMTGMAPVT NYNRHLTEAI DATA SEQUENCE LWDQMPYLSK VMNIEVITLD QAPDGYAKFD KGSPAKFVID PHGMLKNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 G N -0.152 108.704 108.800 0.093 0.000 2.614 2 G HA2 0.411 4.371 3.960 0.000 0.000 0.239 2 G HA3 0.411 4.371 3.960 0.000 0.000 0.239 2 G C -0.023 174.987 174.900 0.184 0.000 1.240 2 G CA 0.272 45.447 45.100 0.126 0.000 0.842 2 G HN 0.839 nan 8.290 nan 0.000 0.584 3 N N 0.630 119.433 118.700 0.171 0.000 2.546 3 N HA 0.125 4.865 4.740 0.000 0.000 0.238 3 N C -0.155 175.428 175.510 0.122 0.000 0.984 3 N CA -0.517 52.646 53.050 0.188 0.000 0.935 3 N CB 0.554 39.112 38.487 0.118 0.000 1.122 3 N HN 0.354 nan 8.380 nan 0.000 0.510 4 K N 2.309 122.778 120.400 0.115 0.000 2.412 4 K HA 0.094 4.414 4.320 0.000 0.000 0.284 4 K C -0.912 175.709 176.600 0.035 0.000 1.046 4 K CA 0.311 56.634 56.287 0.060 0.000 0.999 4 K CB 0.488 33.009 32.500 0.035 0.000 0.941 4 K HN 0.468 nan 8.250 nan 0.000 0.474 5 S N 1.894 117.613 115.700 0.032 0.000 2.627 5 S HA 0.326 4.796 4.470 0.000 0.000 0.283 5 S C -1.105 173.510 174.600 0.025 0.000 1.127 5 S CA -0.909 57.304 58.200 0.022 0.000 0.863 5 S CB 1.962 65.177 63.200 0.025 0.000 1.121 5 S HN 0.345 nan 8.310 nan 0.000 0.479 6 V N 2.411 122.338 119.914 0.023 0.000 2.385 6 V HA 0.384 4.504 4.120 0.000 0.000 0.269 6 V C -0.509 175.613 176.094 0.046 0.000 1.043 6 V CA -0.300 62.019 62.300 0.032 0.000 0.906 6 V CB 0.809 32.656 31.823 0.039 0.000 0.995 6 V HN 0.643 nan 8.190 nan 0.000 0.467 7 V N 5.651 125.609 119.914 0.072 0.000 2.495 7 V HA 0.340 4.460 4.120 0.000 0.000 0.298 7 V C -0.632 175.536 176.094 0.123 0.000 1.031 7 V CA -0.931 61.419 62.300 0.083 0.000 0.871 7 V CB 1.791 33.661 31.823 0.078 0.000 0.988 7 V HN 0.751 nan 8.190 nan 0.000 0.432 8 Y N 4.011 124.300 120.300 -0.017 0.000 2.359 8 Y HA 0.301 4.851 4.550 0.000 0.000 0.334 8 Y C 1.129 176.957 175.900 -0.120 0.000 1.058 8 Y CA 0.250 58.354 58.100 0.007 0.000 1.244 8 Y CB 0.463 38.969 38.460 0.078 0.000 1.187 8 Y HN 0.729 nan 8.280 nan 0.000 0.510 9 H N 3.580 122.356 119.070 -0.490 0.000 3.046 9 H HA 0.367 4.923 4.556 0.000 0.000 0.262 9 H C 0.557 175.559 175.328 -0.544 0.000 1.044 9 H CA 0.607 56.438 56.048 -0.362 0.000 1.209 9 H CB 1.152 30.799 29.762 -0.191 0.000 1.507 9 H HN 0.838 nan 8.280 nan 0.000 0.507 10 G N 0.093 108.284 108.800 -1.015 0.000 2.337 10 G HA2 -0.059 3.901 3.960 0.000 0.000 0.298 10 G HA3 -0.059 3.901 3.960 0.000 0.000 0.298 10 G C -0.993 173.598 174.900 -0.517 0.000 1.335 10 G CA -0.916 43.787 45.100 -0.660 0.000 0.875 10 G HN -0.052 nan 8.290 nan 0.000 0.579 11 T N 1.594 116.078 114.554 -0.117 0.000 2.778 11 T HA 0.240 4.590 4.350 0.000 0.000 0.282 11 T C 1.260 175.828 174.700 -0.221 0.000 0.983 11 T CA 1.206 63.275 62.100 -0.051 0.000 1.193 11 T CB -0.024 68.844 68.868 -0.001 0.000 0.938 11 T HN 0.828 nan 8.240 nan 0.000 0.523 12 R N 0.557 120.786 120.500 -0.452 0.000 3.863 12 R HA -0.168 4.172 4.340 0.000 0.000 0.313 12 R C -0.515 175.604 176.300 -0.301 0.000 1.202 12 R CA 0.884 56.546 56.100 -0.731 0.000 0.852 12 R CB -1.125 28.879 30.300 -0.493 0.000 1.292 12 R HN 0.654 nan 8.270 nan 0.000 0.519 13 D N 0.798 121.057 120.400 -0.235 0.000 2.404 13 D HA 0.320 4.960 4.640 0.000 0.000 0.267 13 D C -0.504 175.734 176.300 -0.105 0.000 1.194 13 D CA -0.310 53.604 54.000 -0.143 0.000 0.910 13 D CB 0.454 41.158 40.800 -0.159 0.000 1.090 13 D HN 0.141 nan 8.370 nan 0.000 0.511 14 L N 2.620 123.838 121.223 -0.009 0.000 2.331 14 L HA 0.651 4.991 4.340 0.000 0.000 0.275 14 L C 0.384 177.269 176.870 0.025 0.000 1.022 14 L CA -0.981 53.869 54.840 0.016 0.000 0.812 14 L CB 1.959 43.983 42.059 -0.059 0.000 1.257 14 L HN 0.068 nan 8.230 nan 0.000 0.435 15 R N 1.520 122.069 120.500 0.081 0.000 2.502 15 R HA 0.440 4.780 4.340 0.000 0.000 0.300 15 R C -1.270 175.064 176.300 0.057 0.000 0.984 15 R CA -0.747 55.381 56.100 0.047 0.000 0.882 15 R CB 2.485 32.785 30.300 0.000 0.000 1.180 15 R HN 0.300 nan 8.270 nan 0.000 0.444 16 V N 4.288 124.216 119.914 0.024 0.000 2.387 16 V HA 0.118 4.238 4.120 0.000 0.000 0.260 16 V C 0.338 176.448 176.094 0.027 0.000 1.054 16 V CA 0.165 62.478 62.300 0.022 0.000 0.967 16 V CB -0.058 31.768 31.823 0.005 0.000 1.036 16 V HN 0.824 nan 8.190 nan 0.000 0.481 17 E N 2.435 122.661 120.200 0.045 0.000 2.433 17 E HA 0.472 4.822 4.350 0.000 0.000 0.278 17 E C -1.019 175.613 176.600 0.054 0.000 0.976 17 E CA -0.946 55.483 56.400 0.049 0.000 0.793 17 E CB 1.822 31.562 29.700 0.066 0.000 1.311 17 E HN 0.278 nan 8.360 nan 0.000 0.460 18 T N 0.838 115.424 114.554 0.054 0.000 2.907 18 T HA 0.376 4.726 4.350 0.000 0.000 0.298 18 T C -0.600 174.139 174.700 0.065 0.000 1.017 18 T CA -0.176 61.962 62.100 0.063 0.000 1.118 18 T CB 0.739 69.643 68.868 0.061 0.000 0.948 18 T HN 0.289 nan 8.240 nan 0.000 0.531 19 V N 6.110 126.066 119.914 0.069 0.000 2.876 19 V HA 0.397 4.517 4.120 0.000 0.000 0.312 19 V C -2.303 173.835 176.094 0.072 0.000 1.085 19 V CA -2.328 60.009 62.300 0.061 0.000 0.945 19 V CB 2.217 34.069 31.823 0.049 0.000 1.017 19 V HN 0.687 nan 8.190 nan 0.000 0.428 20 P HA -0.048 nan 4.420 nan 0.000 0.261 20 P C -0.699 176.663 177.300 0.103 0.000 1.173 20 P CA 0.303 63.453 63.100 0.083 0.000 0.760 20 P CB -0.020 31.716 31.700 0.061 0.000 0.783 21 Y N 6.534 126.831 120.300 -0.004 0.000 2.903 21 Y HA -0.009 4.541 4.550 0.000 0.000 0.338 21 Y C -1.414 174.479 175.900 -0.011 0.000 1.265 21 Y CA -0.963 57.118 58.100 -0.032 0.000 1.532 21 Y CB -0.276 38.127 38.460 -0.095 0.000 1.293 21 Y HN 0.381 nan 8.280 nan 0.000 0.609 22 P HA 0.083 nan 4.420 nan 0.000 0.271 22 P C -1.333 175.951 177.300 -0.027 0.000 1.220 22 P CA 0.092 63.083 63.100 -0.181 0.000 0.768 22 P CB 0.821 32.386 31.700 -0.224 0.000 0.848 23 K N 2.227 122.659 120.400 0.052 0.000 2.095 23 K HA 0.388 4.708 4.320 0.000 0.000 0.252 23 K C 0.403 177.044 176.600 0.068 0.000 0.977 23 K CA -1.023 55.311 56.287 0.078 0.000 0.900 23 K CB 1.075 33.613 32.500 0.064 0.000 1.060 23 K HN 0.412 nan 8.250 nan 0.000 0.449 24 L N 2.524 123.781 121.223 0.057 0.000 2.416 24 L HA 0.132 4.472 4.340 0.000 0.000 0.243 24 L C 0.103 176.991 176.870 0.030 0.000 1.373 24 L CA 0.390 55.253 54.840 0.039 0.000 1.227 24 L CB -0.664 41.401 42.059 0.009 0.000 1.428 24 L HN 0.610 nan 8.230 nan 0.000 0.425 25 E N 0.887 121.130 120.200 0.071 0.000 2.363 25 E HA 0.280 4.630 4.350 0.000 0.000 0.281 25 E C -1.565 175.103 176.600 0.113 0.000 0.953 25 E CA -0.748 55.690 56.400 0.064 0.000 0.778 25 E CB 2.007 31.725 29.700 0.030 0.000 1.220 25 E HN 0.272 nan 8.360 nan 0.000 0.431 26 H N 4.199 123.241 119.070 -0.046 0.000 3.017 26 H HA 0.210 4.766 4.556 0.000 0.000 0.340 26 H C -0.869 174.380 175.328 -0.132 0.000 1.014 26 H CA -0.381 55.569 56.048 -0.163 0.000 1.341 26 H CB 0.788 30.370 29.762 -0.300 0.000 1.739 26 H HN 0.718 nan 8.280 nan 0.000 0.506 27 N N 4.516 122.878 118.700 -0.563 0.000 2.725 27 N HA -0.238 4.502 4.740 0.000 0.000 0.251 27 N C 0.023 175.440 175.510 -0.156 0.000 1.031 27 N CA 1.289 54.123 53.050 -0.360 0.000 0.720 27 N CB -1.192 37.073 38.487 -0.371 0.000 0.930 27 N HN 0.894 nan 8.380 nan 0.000 0.543 28 N N -2.659 115.974 118.700 -0.111 0.000 2.900 28 N HA -0.265 4.475 4.740 0.000 0.000 0.240 28 N C 0.239 175.733 175.510 -0.026 0.000 0.953 28 N CA 1.415 54.433 53.050 -0.054 0.000 0.950 28 N CB -0.708 37.751 38.487 -0.047 0.000 1.102 28 N HN 0.678 nan 8.380 nan 0.000 0.593 29 R N 1.961 122.450 120.500 -0.018 0.000 2.297 29 R HA 0.244 4.584 4.340 0.000 0.000 0.308 29 R C 0.254 176.566 176.300 0.020 0.000 1.029 29 R CA -0.433 55.676 56.100 0.014 0.000 0.929 29 R CB 0.896 31.223 30.300 0.045 0.000 1.046 29 R HN 0.072 nan 8.270 nan 0.000 0.461 30 K N 5.034 125.436 120.400 0.004 0.000 2.368 30 K HA 0.123 4.443 4.320 0.000 0.000 0.282 30 K C -0.906 175.651 176.600 -0.071 0.000 1.035 30 K CA -0.152 56.122 56.287 -0.021 0.000 0.973 30 K CB 0.513 33.000 32.500 -0.020 0.000 0.957 30 K HN 0.507 nan 8.250 nan 0.000 0.474 31 L N 5.448 126.590 121.223 -0.136 0.000 2.313 31 L HA 0.213 4.553 4.340 0.000 0.000 0.273 31 L C 1.028 177.634 176.870 -0.440 0.000 1.028 31 L CA -0.663 53.939 54.840 -0.396 0.000 0.871 31 L CB 1.372 43.222 42.059 -0.348 0.000 1.242 31 L HN 0.715 nan 8.230 nan 0.000 0.434 32 E N 1.873 121.823 120.200 -0.416 0.000 2.150 32 E HA -0.169 4.181 4.350 0.000 0.000 0.193 32 E C 1.514 178.007 176.600 -0.179 0.000 0.985 32 E CA 1.207 57.484 56.400 -0.205 0.000 0.814 32 E CB 0.100 29.755 29.700 -0.074 0.000 0.752 32 E HN 0.740 nan 8.360 nan 0.000 0.466 33 H N -1.060 117.975 119.070 -0.058 0.000 2.539 33 H HA 0.512 5.069 4.556 0.000 0.000 0.269 33 H C 0.733 176.019 175.328 -0.071 0.000 0.980 33 H CA 0.203 56.215 56.048 -0.059 0.000 1.152 33 H CB 0.168 29.872 29.762 -0.097 0.000 1.407 33 H HN -0.072 nan 8.280 nan 0.000 0.564 34 A N 1.405 124.146 122.820 -0.132 0.000 2.246 34 A HA 0.581 4.901 4.320 0.000 0.000 0.291 34 A C -0.319 177.274 177.584 0.016 0.000 1.103 34 A CA -0.481 51.547 52.037 -0.016 0.000 0.844 34 A CB 1.542 20.514 19.000 -0.048 0.000 1.136 34 A HN 0.168 nan 8.150 nan 0.000 0.500 35 V N 0.652 120.595 119.914 0.048 0.000 3.087 35 V HA 0.377 4.497 4.120 0.000 0.000 0.306 35 V C -1.223 174.910 176.094 0.064 0.000 1.187 35 V CA -0.600 61.730 62.300 0.051 0.000 0.999 35 V CB 2.050 33.901 31.823 0.046 0.000 1.049 35 V HN 0.723 nan 8.190 nan 0.000 0.431 36 I N 4.276 124.887 120.570 0.069 0.000 2.412 36 I HA 0.501 4.671 4.170 0.000 0.000 0.296 36 I C -0.642 175.534 176.117 0.099 0.000 0.987 36 I CA -0.653 60.695 61.300 0.079 0.000 1.180 36 I CB 1.531 39.581 38.000 0.083 0.000 1.340 36 I HN 0.296 nan 8.210 nan 0.000 0.455 37 L N 5.564 126.844 121.223 0.095 0.000 2.341 37 L HA 0.400 4.740 4.340 0.000 0.000 0.278 37 L C 0.194 177.115 176.870 0.086 0.000 1.005 37 L CA -0.572 54.309 54.840 0.068 0.000 0.818 37 L CB 1.363 43.418 42.059 -0.008 0.000 1.259 37 L HN 0.470 nan 8.230 nan 0.000 0.418 38 K N 2.757 123.165 120.400 0.013 0.000 2.312 38 K HA 0.371 4.691 4.320 0.000 0.000 0.287 38 K C -0.957 175.535 176.600 -0.180 0.000 1.062 38 K CA -0.482 55.632 56.287 -0.287 0.000 0.934 38 K CB 0.739 33.058 32.500 -0.301 0.000 1.027 38 K HN 0.404 nan 8.250 nan 0.000 0.478 39 V N 6.106 125.934 119.914 -0.144 0.000 2.470 39 V HA -0.023 4.097 4.120 0.000 0.000 0.276 39 V C 1.271 177.378 176.094 0.023 0.000 1.040 39 V CA -0.244 62.025 62.300 -0.053 0.000 1.008 39 V CB 1.124 32.904 31.823 -0.073 0.000 0.990 39 V HN 0.725 nan 8.190 nan 0.000 0.477 40 V N 3.712 123.622 119.914 -0.006 0.000 2.331 40 V HA 0.039 4.159 4.120 0.000 0.000 0.242 40 V C 0.929 177.017 176.094 -0.010 0.000 1.034 40 V CA 1.526 63.829 62.300 0.005 0.000 1.027 40 V CB 0.275 32.098 31.823 0.001 0.000 0.667 40 V HN 0.954 nan 8.190 nan 0.000 0.457 41 S N -1.528 114.156 115.700 -0.027 0.000 2.536 41 S HA 0.623 5.093 4.470 0.000 0.000 0.271 41 S C -0.717 173.845 174.600 -0.063 0.000 1.134 41 S CA -0.414 57.759 58.200 -0.045 0.000 0.897 41 S CB 2.344 65.519 63.200 -0.043 0.000 1.094 41 S HN 0.161 nan 8.310 nan 0.000 0.473 42 T N 2.342 116.847 114.554 -0.081 0.000 3.170 42 T HA 0.468 4.818 4.350 0.000 0.000 0.315 42 T C -1.449 173.177 174.700 -0.124 0.000 0.967 42 T CA -0.634 61.403 62.100 -0.105 0.000 1.024 42 T CB 0.241 69.046 68.868 -0.104 0.000 1.018 42 T HN 0.703 nan 8.240 nan 0.000 0.449 43 N N 3.675 122.280 118.700 -0.159 0.000 2.476 43 N HA 0.540 5.280 4.740 0.000 0.000 0.275 43 N C -0.262 175.089 175.510 -0.264 0.000 1.190 43 N CA -0.618 52.316 53.050 -0.193 0.000 0.977 43 N CB 0.908 39.278 38.487 -0.194 0.000 1.200 43 N HN 0.580 nan 8.380 nan 0.000 0.515 44 I N 0.194 120.564 120.570 -0.333 0.000 2.359 44 I HA 0.256 4.426 4.170 0.000 0.000 0.294 44 I C 0.157 175.968 176.117 -0.510 0.000 0.987 44 I CA -0.643 60.359 61.300 -0.497 0.000 1.225 44 I CB 1.280 38.832 38.000 -0.747 0.000 1.366 44 I HN 0.321 nan 8.210 nan 0.000 0.466 45 C N 3.839 122.932 119.300 -0.345 0.000 2.595 45 C HA 0.611 5.071 4.460 0.000 0.000 0.338 45 C C 1.812 176.874 174.990 0.119 0.000 1.219 45 C CA -0.197 58.743 59.018 -0.130 0.000 1.811 45 C CB 1.169 28.873 27.740 -0.060 0.000 2.313 45 C HN 1.010 nan 8.230 nan 0.000 0.499 46 G N 1.728 110.660 108.800 0.220 0.000 2.450 46 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 46 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 46 G C 1.564 176.398 174.900 -0.110 0.000 1.130 46 G CA 1.376 46.536 45.100 0.100 0.000 0.760 46 G HN 0.760 nan 8.290 nan 0.000 0.557 47 S N 0.879 116.635 115.700 0.093 0.000 2.382 47 S HA -0.090 4.380 4.470 0.000 0.000 0.228 47 S C 1.970 176.781 174.600 0.352 0.000 1.027 47 S CA 1.288 59.630 58.200 0.236 0.000 0.991 47 S CB -0.212 63.181 63.200 0.322 0.000 0.823 47 S HN 0.400 nan 8.310 nan 0.000 0.469 48 D N 1.121 121.746 120.400 0.375 0.000 2.178 48 D HA -0.128 4.512 4.640 0.000 0.000 0.201 48 D C 1.976 178.544 176.300 0.447 0.000 0.980 48 D CA 0.778 55.022 54.000 0.407 0.000 0.842 48 D CB -0.340 40.654 40.800 0.323 0.000 0.948 48 D HN 0.486 nan 8.370 nan 0.000 0.472 49 Q N -0.128 119.843 119.800 0.285 0.000 2.079 49 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 49 Q C 1.950 178.114 176.000 0.274 0.000 0.974 49 Q CA 1.021 56.993 55.803 0.282 0.000 0.840 49 Q CB 0.091 28.881 28.738 0.085 0.000 0.898 49 Q HN 0.370 nan 8.270 nan 0.000 0.430 50 H N 0.354 119.573 119.070 0.249 0.000 2.319 50 H HA -0.180 4.376 4.556 0.000 0.000 0.297 50 H C 2.160 177.688 175.328 0.332 0.000 1.097 50 H CA 1.710 57.911 56.048 0.256 0.000 1.285 50 H CB -0.362 29.585 29.762 0.309 0.000 1.368 50 H HN 0.346 nan 8.280 nan 0.000 0.495 51 I N -0.217 120.622 120.570 0.448 0.000 2.142 51 I HA -0.311 3.859 4.170 0.000 0.000 0.240 51 I C 2.486 178.807 176.117 0.340 0.000 1.078 51 I CA 1.252 62.741 61.300 0.314 0.000 1.343 51 I CB -0.450 37.681 38.000 0.219 0.000 1.046 51 I HN 0.094 nan 8.210 nan 0.000 0.405 52 Y N 2.011 122.498 120.300 0.310 0.000 2.151 52 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 52 Y C 2.447 178.518 175.900 0.285 0.000 1.166 52 Y CA 1.658 59.952 58.100 0.322 0.000 1.163 52 Y CB -0.200 38.477 38.460 0.361 0.000 0.974 52 Y HN 0.008 nan 8.280 nan 0.000 0.511 53 R N -0.331 120.339 120.500 0.283 0.000 2.323 53 R HA 0.116 4.456 4.340 0.000 0.000 0.198 53 R C 1.293 177.686 176.300 0.154 0.000 0.988 53 R CA 0.635 56.827 56.100 0.153 0.000 1.041 53 R CB -0.331 30.088 30.300 0.197 0.000 0.926 53 R HN 0.541 nan 8.270 nan 0.000 0.476 54 G N 1.533 110.467 108.800 0.222 0.000 2.176 54 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 54 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 54 G C 0.735 175.759 174.900 0.207 0.000 1.024 54 G CA 0.055 45.287 45.100 0.221 0.000 0.755 54 G HN 0.222 nan 8.290 nan 0.000 0.507 55 R N -1.265 119.404 120.500 0.280 0.000 2.308 55 R HA 0.304 4.644 4.340 0.000 0.000 0.202 55 R C 0.324 176.839 176.300 0.359 0.000 0.898 55 R CA 0.031 56.332 56.100 0.336 0.000 1.046 55 R CB 0.338 30.889 30.300 0.419 0.000 1.026 55 R HN 0.527 nan 8.270 nan 0.000 0.512 56 F N 1.750 121.811 119.950 0.185 0.000 2.499 56 F HA 0.401 4.928 4.527 -0.000 0.000 0.333 56 F C -0.401 175.403 175.800 0.007 0.000 1.138 56 F CA -1.125 56.924 58.000 0.081 0.000 0.945 56 F CB 1.033 40.115 39.000 0.137 0.000 1.181 56 F HN -0.284 nan 8.300 nan 0.000 0.435 57 I N 7.307 127.831 120.570 -0.076 0.000 2.416 57 I HA 0.278 4.448 4.170 0.000 0.000 0.288 57 I C -0.009 176.120 176.117 0.021 0.000 1.051 57 I CA -0.282 60.997 61.300 -0.036 0.000 1.375 57 I CB 0.715 38.663 38.000 -0.087 0.000 1.407 57 I HN 0.385 nan 8.210 nan 0.000 0.516 58 V N 5.357 125.245 119.914 -0.044 0.000 3.074 58 V HA 0.732 4.852 4.120 0.000 0.000 0.314 58 V C -2.696 173.393 176.094 -0.010 0.000 1.117 58 V CA -2.196 60.062 62.300 -0.071 0.000 1.014 58 V CB 1.520 33.272 31.823 -0.119 0.000 1.057 58 V HN 0.509 nan 8.190 nan 0.000 0.438 59 P HA 0.258 nan 4.420 nan 0.000 0.274 59 P C -0.747 176.668 177.300 0.192 0.000 1.231 59 P CA -0.492 62.662 63.100 0.089 0.000 0.790 59 P CB 0.414 32.147 31.700 0.056 0.000 0.951 60 K N 1.233 121.733 120.400 0.166 0.000 2.484 60 K HA 0.220 4.540 4.320 0.000 0.000 0.280 60 K C 0.986 177.597 176.600 0.019 0.000 1.013 60 K CA 0.998 57.346 56.287 0.103 0.000 1.029 60 K CB -0.719 31.806 32.500 0.043 0.000 0.902 60 K HN 0.783 nan 8.250 nan 0.000 0.481 61 G N 2.563 111.299 108.800 -0.105 0.000 2.194 61 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 61 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 61 G C 0.010 174.937 174.900 0.045 0.000 0.987 61 G CA 0.029 45.065 45.100 -0.105 0.000 0.635 61 G HN 0.847 nan 8.290 nan 0.000 0.520 62 H N 0.861 119.960 119.070 0.049 0.000 2.886 62 H HA 0.383 4.939 4.556 0.000 0.000 0.329 62 H C 0.197 175.583 175.328 0.097 0.000 1.044 62 H CA 0.530 56.629 56.048 0.085 0.000 1.456 62 H CB 0.946 30.770 29.762 0.104 0.000 1.464 62 H HN 0.074 nan 8.280 nan 0.000 0.573 63 V N 6.877 126.583 119.914 -0.346 0.000 2.530 63 V HA 0.007 4.127 4.120 0.000 0.000 0.282 63 V C 0.252 176.243 176.094 -0.172 0.000 1.048 63 V CA -0.456 61.735 62.300 -0.181 0.000 0.997 63 V CB 1.049 32.798 31.823 -0.124 0.000 0.987 63 V HN 0.453 nan 8.190 nan 0.000 0.477 64 L N 3.356 124.582 121.223 0.005 0.000 2.387 64 L HA 0.935 5.275 4.340 0.000 0.000 0.266 64 L C 0.565 177.464 176.870 0.047 0.000 1.059 64 L CA 0.552 55.438 54.840 0.077 0.000 0.801 64 L CB 1.194 43.351 42.059 0.162 0.000 1.223 64 L HN 0.980 nan 8.230 nan 0.000 0.456 65 G N 0.780 109.606 108.800 0.043 0.000 3.055 65 G HA2 0.087 4.047 3.960 0.000 0.000 0.685 65 G HA3 0.087 4.047 3.960 0.000 0.000 0.685 65 G C -0.547 174.334 174.900 -0.031 0.000 1.212 65 G CA -0.153 44.921 45.100 -0.044 0.000 0.822 65 G HN 1.156 nan 8.290 nan 0.000 0.610 66 H N 0.012 119.010 119.070 -0.120 0.000 2.985 66 H HA 0.315 4.871 4.556 0.000 0.000 0.246 66 H C -0.211 175.120 175.328 0.005 0.000 1.181 66 H CA 0.090 56.114 56.048 -0.041 0.000 0.972 66 H CB 0.639 30.371 29.762 -0.050 0.000 2.016 66 H HN 0.521 nan 8.280 nan 0.000 0.672 67 E N 2.224 122.269 120.200 -0.258 0.000 2.969 67 E HA 0.354 4.704 4.350 0.000 0.000 0.213 67 E C -0.712 175.815 176.600 -0.121 0.000 1.107 67 E CA -0.297 56.008 56.400 -0.159 0.000 1.007 67 E CB 1.140 30.701 29.700 -0.232 0.000 1.326 67 E HN 0.347 nan 8.360 nan 0.000 0.432 68 I N 1.131 121.633 120.570 -0.113 0.000 2.354 68 I HA 0.247 4.417 4.170 0.000 0.000 0.292 68 I C 0.120 176.192 176.117 -0.074 0.000 0.989 68 I CA -0.398 60.824 61.300 -0.131 0.000 1.188 68 I CB 1.756 39.616 38.000 -0.234 0.000 1.342 68 I HN 0.040 nan 8.210 nan 0.000 0.457 69 T N 4.307 118.836 114.554 -0.041 0.000 2.807 69 T HA 0.769 5.119 4.350 0.000 0.000 0.279 69 T C 0.088 174.781 174.700 -0.011 0.000 0.993 69 T CA -0.733 61.374 62.100 0.012 0.000 0.970 69 T CB 1.797 70.709 68.868 0.074 0.000 0.950 69 T HN 0.881 nan 8.240 nan 0.000 0.441 70 G N 1.426 110.222 108.800 -0.007 0.000 2.687 70 G HA2 0.651 4.611 3.960 0.000 0.000 0.291 70 G HA3 0.651 4.611 3.960 0.000 0.000 0.291 70 G C -1.824 173.072 174.900 -0.007 0.000 1.420 70 G CA -0.764 44.323 45.100 -0.022 0.000 0.796 70 G HN 0.581 nan 8.290 nan 0.000 0.485 71 E N -0.420 119.770 120.200 -0.017 0.000 2.183 71 E HA 0.452 4.802 4.350 0.000 0.000 0.271 71 E C -0.470 176.136 176.600 0.010 0.000 0.919 71 E CA -0.724 55.675 56.400 -0.003 0.000 0.781 71 E CB 2.765 32.459 29.700 -0.010 0.000 1.140 71 E HN 0.223 nan 8.360 nan 0.000 0.402 72 V N 3.983 123.907 119.914 0.016 0.000 2.493 72 V HA -0.051 4.069 4.120 0.000 0.000 0.292 72 V C 1.111 177.235 176.094 0.049 0.000 1.016 72 V CA 0.422 62.741 62.300 0.031 0.000 1.097 72 V CB 0.474 32.309 31.823 0.021 0.000 0.947 72 V HN 0.668 nan 8.190 nan 0.000 0.479 73 V N 1.284 121.248 119.914 0.083 0.000 3.572 73 V HA 0.469 4.589 4.120 0.000 0.000 0.260 73 V C 0.449 176.597 176.094 0.091 0.000 1.324 73 V CA 0.294 62.656 62.300 0.103 0.000 1.068 73 V CB 0.248 32.184 31.823 0.188 0.000 0.837 73 V HN 0.786 nan 8.190 nan 0.000 0.450 74 E N 1.267 121.518 120.200 0.087 0.000 2.343 74 E HA 0.574 4.924 4.350 0.000 0.000 0.278 74 E C -1.586 175.046 176.600 0.052 0.000 0.910 74 E CA -0.750 55.691 56.400 0.069 0.000 0.757 74 E CB 2.260 32.014 29.700 0.090 0.000 1.218 74 E HN 0.597 nan 8.360 nan 0.000 0.435 75 K N 1.477 121.899 120.400 0.037 0.000 2.464 75 K HA 0.652 4.972 4.320 0.000 0.000 0.253 75 K C 0.073 176.683 176.600 0.015 0.000 0.933 75 K CA -1.091 55.213 56.287 0.027 0.000 0.801 75 K CB 2.054 34.569 32.500 0.026 0.000 1.271 75 K HN 0.452 nan 8.250 nan 0.000 0.430 76 G N 0.267 109.068 108.800 0.002 0.000 2.611 76 G HA2 0.004 3.964 3.960 0.000 0.000 0.273 76 G HA3 0.004 3.964 3.960 0.000 0.000 0.273 76 G C 0.530 175.428 174.900 -0.003 0.000 1.305 76 G CA -0.455 44.636 45.100 -0.016 0.000 1.010 76 G HN 0.611 nan 8.290 nan 0.000 0.509 77 S N -1.413 114.282 115.700 -0.008 0.000 2.402 77 S HA -0.115 4.355 4.470 0.000 0.000 0.229 77 S C 1.168 175.778 174.600 0.017 0.000 1.021 77 S CA 1.447 59.650 58.200 0.004 0.000 0.974 77 S CB -0.151 63.050 63.200 0.002 0.000 0.800 77 S HN 0.528 nan 8.310 nan 0.000 0.484 78 D N 1.257 121.671 120.400 0.023 0.000 3.133 78 D HA 0.268 4.908 4.640 0.000 0.000 0.288 78 D C -1.293 175.046 176.300 0.065 0.000 1.346 78 D CA -0.096 53.934 54.000 0.050 0.000 0.934 78 D CB 0.255 41.099 40.800 0.073 0.000 1.042 78 D HN 0.019 nan 8.370 nan 0.000 0.506 79 V N 2.529 122.471 119.914 0.048 0.000 2.357 79 V HA 0.214 4.334 4.120 0.000 0.000 0.281 79 V C 0.862 176.979 176.094 0.038 0.000 1.015 79 V CA -0.537 61.793 62.300 0.050 0.000 0.827 79 V CB 1.486 33.335 31.823 0.043 0.000 1.018 79 V HN 0.321 nan 8.190 nan 0.000 0.432 80 E N 4.269 124.493 120.200 0.039 0.000 2.473 80 E HA 0.205 4.555 4.350 0.000 0.000 0.204 80 E C 0.992 177.606 176.600 0.023 0.000 0.994 80 E CA -0.003 56.414 56.400 0.030 0.000 0.945 80 E CB 0.423 30.142 29.700 0.031 0.000 0.990 80 E HN 0.614 nan 8.360 nan 0.000 0.493 81 L N -0.172 121.065 121.223 0.024 0.000 2.556 81 L HA 0.351 4.691 4.340 0.000 0.000 0.226 81 L C 0.367 177.240 176.870 0.005 0.000 1.089 81 L CA -0.116 54.732 54.840 0.013 0.000 0.864 81 L CB 0.258 42.323 42.059 0.011 0.000 1.067 81 L HN 0.116 nan 8.230 nan 0.000 0.477 82 M N -0.162 119.444 119.600 0.009 0.000 2.404 82 M HA 0.334 4.814 4.480 0.000 0.000 0.338 82 M C -0.886 175.420 176.300 0.010 0.000 1.150 82 M CA -0.064 55.238 55.300 0.004 0.000 1.016 82 M CB 1.664 34.267 32.600 0.005 0.000 1.672 82 M HN -0.144 nan 8.290 nan 0.000 0.448 83 D N 1.997 122.402 120.400 0.008 0.000 2.350 83 D HA 0.466 5.106 4.640 0.000 0.000 0.238 83 D C -0.298 176.010 176.300 0.014 0.000 0.989 83 D CA -0.431 53.576 54.000 0.012 0.000 0.921 83 D CB 1.603 42.409 40.800 0.010 0.000 1.297 83 D HN 0.468 nan 8.370 nan 0.000 0.490 84 I N 0.843 121.423 120.570 0.017 0.000 2.752 84 I HA 0.106 4.276 4.170 0.000 0.000 0.289 84 I C 1.612 177.739 176.117 0.017 0.000 1.197 84 I CA 1.013 62.325 61.300 0.021 0.000 1.432 84 I CB 0.130 38.144 38.000 0.023 0.000 1.359 84 I HN 0.778 nan 8.210 nan 0.000 0.571 85 G N 3.901 112.711 108.800 0.017 0.000 2.194 85 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 85 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 85 G C -0.032 174.876 174.900 0.014 0.000 0.987 85 G CA -0.462 44.645 45.100 0.013 0.000 0.635 85 G HN 0.590 nan 8.290 nan 0.000 0.520 86 D N 0.585 120.993 120.400 0.013 0.000 2.425 86 D HA 0.408 5.048 4.640 0.000 0.000 0.247 86 D C 0.490 176.800 176.300 0.017 0.000 1.147 86 D CA -0.166 53.842 54.000 0.012 0.000 0.879 86 D CB 1.389 42.189 40.800 -0.000 0.000 1.179 86 D HN 0.261 nan 8.370 nan 0.000 0.456 87 L N 4.353 125.603 121.223 0.046 0.000 2.313 87 L HA 0.300 4.640 4.340 0.000 0.000 0.282 87 L C -0.525 176.370 176.870 0.040 0.000 1.092 87 L CA -0.247 54.649 54.840 0.093 0.000 0.831 87 L CB 0.752 42.919 42.059 0.180 0.000 1.159 87 L HN 0.213 nan 8.230 nan 0.000 0.442 88 V N 1.697 121.594 119.914 -0.029 0.000 2.962 88 V HA 0.759 4.879 4.120 0.000 0.000 0.313 88 V C -0.407 175.559 176.094 -0.213 0.000 1.099 88 V CA -0.645 61.525 62.300 -0.217 0.000 0.971 88 V CB 1.696 33.430 31.823 -0.148 0.000 1.028 88 V HN 0.775 nan 8.190 nan 0.000 0.430 89 S N 1.745 117.207 115.700 -0.396 0.000 2.451 89 S HA 0.745 5.216 4.470 0.000 0.000 0.301 89 S C -0.620 173.893 174.600 -0.145 0.000 1.116 89 S CA -0.478 57.604 58.200 -0.197 0.000 1.093 89 S CB 1.272 64.348 63.200 -0.206 0.000 1.017 89 S HN 1.025 nan 8.310 nan 0.000 0.482 90 V N 7.219 127.082 119.914 -0.085 0.000 2.350 90 V HA 0.411 4.531 4.120 0.000 0.000 0.276 90 V C -2.283 173.815 176.094 0.007 0.000 1.028 90 V CA -2.098 60.158 62.300 -0.072 0.000 0.860 90 V CB 0.974 32.694 31.823 -0.172 0.000 0.990 90 V HN 0.732 nan 8.190 nan 0.000 0.453 91 P HA 0.060 nan 4.420 nan 0.000 0.268 91 P C 0.706 178.112 177.300 0.177 0.000 1.204 91 P CA -0.112 63.018 63.100 0.050 0.000 0.768 91 P CB 0.305 31.968 31.700 -0.061 0.000 0.842 92 F N 2.086 122.169 119.950 0.222 0.000 2.293 92 F HA -0.075 4.452 4.527 0.000 0.000 0.300 92 F C 0.176 176.163 175.800 0.313 0.000 1.086 92 F CA 0.013 58.224 58.000 0.352 0.000 1.375 92 F CB -1.256 37.983 39.000 0.399 0.000 1.045 92 F HN 0.117 nan 8.300 nan 0.000 0.516 93 N N 1.441 119.787 118.700 -0.590 0.000 2.468 93 N HA 0.241 4.981 4.740 0.000 0.000 0.265 93 N C -1.029 174.349 175.510 -0.219 0.000 1.199 93 N CA -0.190 52.590 53.050 -0.450 0.000 0.928 93 N CB 1.240 39.432 38.487 -0.491 0.000 1.059 93 N HN 0.040 nan 8.380 nan 0.000 0.467 94 V N 1.422 121.145 119.914 -0.317 0.000 2.408 94 V HA 0.585 4.705 4.120 0.000 0.000 0.267 94 V C 0.292 176.205 176.094 -0.301 0.000 1.047 94 V CA -0.394 61.613 62.300 -0.488 0.000 0.937 94 V CB 0.080 31.343 31.823 -0.933 0.000 0.999 94 V HN 0.830 nan 8.190 nan 0.000 0.472 95 A N 3.511 126.200 122.820 -0.218 0.000 2.488 95 A HA 0.520 4.840 4.320 0.000 0.000 0.298 95 A C 0.538 177.906 177.584 -0.359 0.000 1.044 95 A CA -0.049 51.874 52.037 -0.190 0.000 0.693 95 A CB 1.347 20.354 19.000 0.013 0.000 1.272 95 A HN 1.118 nan 8.150 nan 0.000 0.402 96 C N 0.266 119.127 119.300 -0.731 0.000 2.485 96 C HA 0.485 4.945 4.460 0.000 0.000 0.277 96 C C 1.922 176.239 174.990 -1.122 0.000 1.376 96 C CA 0.786 58.953 59.018 -1.420 0.000 1.759 96 C CB -0.835 26.141 27.740 -1.274 0.000 1.970 96 C HN 2.569 nan 8.230 nan 0.000 0.509 97 G N 0.956 109.003 108.800 -1.256 0.000 2.155 97 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 97 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 97 G C 0.887 175.341 174.900 -0.743 0.000 0.983 97 G CA 0.783 44.884 45.100 -1.665 0.000 0.676 97 G HN 0.681 nan 8.290 nan 0.000 0.528 98 R N -1.061 119.113 120.500 -0.543 0.000 2.507 98 R HA 0.272 4.612 4.340 0.000 0.000 0.230 98 R C 1.838 178.000 176.300 -0.230 0.000 0.897 98 R CA 0.487 56.397 56.100 -0.317 0.000 1.006 98 R CB -0.029 30.114 30.300 -0.261 0.000 1.341 98 R HN 0.737 nan 8.270 nan 0.000 0.604 99 C N 0.351 119.501 119.300 -0.251 0.000 2.480 99 C HA 0.364 4.824 4.460 0.000 0.000 0.358 99 C C 2.076 176.985 174.990 -0.136 0.000 1.309 99 C CA -0.914 58.004 59.018 -0.166 0.000 2.465 99 C CB 1.494 29.140 27.740 -0.157 0.000 2.379 99 C HN 0.407 nan 8.230 nan 0.000 0.642 100 R N 1.465 121.910 120.500 -0.092 0.000 2.094 100 R HA -0.156 4.184 4.340 0.000 0.000 0.239 100 R C 1.762 178.021 176.300 -0.069 0.000 1.137 100 R CA 2.590 58.649 56.100 -0.069 0.000 0.943 100 R CB -0.938 29.334 30.300 -0.047 0.000 0.850 100 R HN 0.868 nan 8.270 nan 0.000 0.433 101 N N 0.499 119.157 118.700 -0.071 0.000 2.084 101 N HA -0.135 4.605 4.740 0.000 0.000 0.190 101 N C 2.005 177.471 175.510 -0.074 0.000 1.030 101 N CA 1.656 54.670 53.050 -0.060 0.000 0.849 101 N CB -0.885 37.571 38.487 -0.052 0.000 1.012 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 C N 1.008 120.234 119.300 -0.124 0.000 2.413 102 C HA -0.069 4.391 4.460 0.000 0.000 0.276 102 C C 2.403 177.323 174.990 -0.117 0.000 1.248 102 C CA 0.547 59.472 59.018 -0.156 0.000 1.742 102 C CB -0.751 26.770 27.740 -0.366 0.000 2.017 102 C HN 0.489 nan 8.230 nan 0.000 0.481 103 K N 0.403 120.727 120.400 -0.127 0.000 2.283 103 K HA -0.083 4.237 4.320 0.000 0.000 0.202 103 K C 1.189 177.765 176.600 -0.039 0.000 1.048 103 K CA 0.915 57.152 56.287 -0.083 0.000 0.948 103 K CB -0.103 32.346 32.500 -0.085 0.000 0.742 103 K HN 0.623 nan 8.250 nan 0.000 0.458 104 E N 0.088 120.266 120.200 -0.036 0.000 2.423 104 E HA 0.199 4.549 4.350 0.000 0.000 0.198 104 E C -0.387 176.205 176.600 -0.014 0.000 1.038 104 E CA -0.064 56.324 56.400 -0.020 0.000 1.011 104 E CB 0.679 30.367 29.700 -0.019 0.000 1.118 104 E HN 0.255 nan 8.360 nan 0.000 0.451 105 A N 2.167 124.983 122.820 -0.006 0.000 2.745 105 A HA -0.226 4.094 4.320 0.000 0.000 0.296 105 A C 0.415 177.984 177.584 -0.024 0.000 1.500 105 A CA 0.765 52.799 52.037 -0.006 0.000 0.766 105 A CB -0.942 18.043 19.000 -0.025 0.000 1.030 105 A HN 0.226 nan 8.150 nan 0.000 0.489 106 R N -0.043 120.445 120.500 -0.019 0.000 3.026 106 R HA 0.253 4.593 4.340 0.000 0.000 0.317 106 R C 1.291 177.570 176.300 -0.036 0.000 1.278 106 R CA 0.503 56.587 56.100 -0.026 0.000 1.407 106 R CB -0.122 30.168 30.300 -0.016 0.000 1.368 106 R HN 0.914 nan 8.270 nan 0.000 0.612 107 S N -0.458 115.225 115.700 -0.029 0.000 2.555 107 S HA -0.122 4.348 4.470 0.000 0.000 0.230 107 S C 1.278 175.825 174.600 -0.089 0.000 0.978 107 S CA 0.841 59.024 58.200 -0.028 0.000 0.934 107 S CB 0.006 63.242 63.200 0.059 0.000 0.766 107 S HN 0.406 nan 8.310 nan 0.000 0.533 108 D N 2.398 122.742 120.400 -0.094 0.000 2.218 108 D HA -0.123 4.517 4.640 0.000 0.000 0.204 108 D C 1.140 177.414 176.300 -0.044 0.000 0.976 108 D CA 1.282 55.226 54.000 -0.093 0.000 0.853 108 D CB -0.474 40.288 40.800 -0.062 0.000 0.939 108 D HN 0.570 nan 8.370 nan 0.000 0.481 109 V N -0.628 119.265 119.914 -0.034 0.000 2.572 109 V HA 0.294 4.414 4.120 0.000 0.000 0.274 109 V C 0.376 176.447 176.094 -0.039 0.000 1.075 109 V CA -1.625 60.664 62.300 -0.018 0.000 1.237 109 V CB -0.538 31.286 31.823 0.002 0.000 1.517 109 V HN 0.258 nan 8.190 nan 0.000 0.616 110 C N 2.193 121.455 119.300 -0.064 0.000 2.596 110 C HA 0.165 4.625 4.460 0.000 0.000 0.414 110 C C 1.659 176.610 174.990 -0.064 0.000 1.396 110 C CA 0.715 59.675 59.018 -0.096 0.000 1.698 110 C CB -0.319 27.336 27.740 -0.141 0.000 2.572 110 C HN 0.912 nan 8.230 nan 0.000 0.604 111 E N 2.264 122.420 120.200 -0.072 0.000 2.472 111 E HA 0.015 4.365 4.350 0.000 0.000 0.196 111 E C 0.331 176.909 176.600 -0.037 0.000 1.033 111 E CA -0.192 56.182 56.400 -0.043 0.000 0.886 111 E CB -0.037 29.637 29.700 -0.042 0.000 0.944 111 E HN 0.663 nan 8.360 nan 0.000 0.492 112 N N 1.896 120.556 118.700 -0.067 0.000 2.414 112 N HA -0.037 4.703 4.740 0.000 0.000 0.268 112 N C 0.124 175.651 175.510 0.029 0.000 1.286 112 N CA 0.338 53.362 53.050 -0.043 0.000 0.896 112 N CB 0.358 38.776 38.487 -0.115 0.000 1.093 112 N HN 0.183 nan 8.380 nan 0.000 0.480 113 N N 2.866 121.593 118.700 0.046 0.000 2.443 113 N HA -0.088 4.652 4.740 0.000 0.000 0.184 113 N C 1.183 176.770 175.510 0.129 0.000 1.037 113 N CA 0.549 53.644 53.050 0.075 0.000 0.896 113 N CB 0.191 38.711 38.487 0.055 0.000 0.959 113 N HN 0.530 nan 8.380 nan 0.000 0.442 114 L N -0.188 121.132 121.223 0.162 0.000 2.395 114 L HA -0.013 4.327 4.340 0.000 0.000 0.218 114 L C 1.726 178.827 176.870 0.385 0.000 1.130 114 L CA 0.288 55.284 54.840 0.259 0.000 0.826 114 L CB 0.053 42.281 42.059 0.281 0.000 0.941 114 L HN 0.075 nan 8.230 nan 0.000 0.451 115 V N -1.115 118.991 119.914 0.318 0.000 2.426 115 V HA 0.045 4.165 4.120 0.000 0.000 0.242 115 V C 0.539 176.888 176.094 0.425 0.000 1.036 115 V CA 0.881 63.430 62.300 0.414 0.000 1.044 115 V CB -0.100 31.797 31.823 0.124 0.000 0.688 115 V HN 0.440 nan 8.190 nan 0.000 0.462 116 N N -0.327 118.514 118.700 0.236 0.000 2.572 116 N HA 0.235 4.975 4.740 0.000 0.000 0.287 116 N C -2.426 173.154 175.510 0.117 0.000 1.136 116 N CA -1.446 51.713 53.050 0.182 0.000 0.900 116 N CB 2.313 40.891 38.487 0.152 0.000 1.484 116 N HN -0.066 nan 8.380 nan 0.000 0.526 117 P HA 0.011 nan 4.420 nan 0.000 0.226 117 P C -0.127 177.201 177.300 0.046 0.000 1.153 117 P CA 0.981 64.122 63.100 0.067 0.000 0.777 117 P CB 0.996 32.728 31.700 0.054 0.000 0.794 118 D N 0.121 120.549 120.400 0.046 0.000 2.736 118 D HA 0.192 4.832 4.640 0.000 0.000 0.251 118 D C 0.861 177.179 176.300 0.030 0.000 1.348 118 D CA -0.092 53.926 54.000 0.030 0.000 1.160 118 D CB -0.713 40.100 40.800 0.022 0.000 0.928 118 D HN -0.056 nan 8.370 nan 0.000 0.228 119 A N 0.914 123.753 122.820 0.032 0.000 2.406 119 A HA 0.075 4.395 4.320 0.000 0.000 0.243 119 A C -0.252 177.353 177.584 0.035 0.000 1.082 119 A CA 0.091 52.146 52.037 0.029 0.000 0.786 119 A CB 0.082 19.099 19.000 0.029 0.000 1.029 119 A HN 0.148 nan 8.150 nan 0.000 0.495 120 D N 1.230 121.645 120.400 0.025 0.000 2.558 120 D HA 0.431 5.071 4.640 0.000 0.000 0.221 120 D C -0.382 175.931 176.300 0.021 0.000 1.143 120 D CA 0.663 54.673 54.000 0.017 0.000 1.010 120 D CB -0.472 40.331 40.800 0.006 0.000 1.068 120 D HN 0.552 nan 8.370 nan 0.000 0.511 121 L N -1.949 119.295 121.223 0.034 0.000 2.700 121 L HA 0.718 5.058 4.340 0.000 0.000 0.255 121 L C -1.009 175.897 176.870 0.060 0.000 0.933 121 L CA -1.016 53.847 54.840 0.038 0.000 0.920 121 L CB 1.580 43.676 42.059 0.062 0.000 1.472 121 L HN 0.069 nan 8.230 nan 0.000 0.426 122 G N 1.190 110.004 108.800 0.022 0.000 2.524 122 G HA2 0.965 4.925 3.960 0.000 0.000 0.310 122 G HA3 0.965 4.925 3.960 0.000 0.000 0.310 122 G C -1.346 173.562 174.900 0.015 0.000 1.279 122 G CA -0.346 44.760 45.100 0.009 0.000 0.974 122 G HN 1.323 nan 8.290 nan 0.000 0.484 123 A N 0.979 123.846 122.820 0.078 0.000 2.555 123 A HA 0.661 4.981 4.320 0.000 0.000 0.297 123 A C -1.018 176.649 177.584 0.138 0.000 1.060 123 A CA -0.828 51.338 52.037 0.215 0.000 0.710 123 A CB 0.615 20.010 19.000 0.659 0.000 1.282 123 A HN 0.631 nan 8.150 nan 0.000 0.399 124 F N 1.350 121.408 119.950 0.179 0.000 2.506 124 F HA 0.417 4.944 4.527 -0.000 0.000 0.351 124 F C 1.746 177.504 175.800 -0.070 0.000 1.136 124 F CA 1.823 59.904 58.000 0.135 0.000 1.298 124 F CB 0.764 39.830 39.000 0.109 0.000 1.145 124 F HN 1.359 nan 8.300 nan 0.000 0.593 125 G N 2.104 111.062 108.800 0.265 0.000 2.166 125 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 125 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 125 G C 0.321 175.264 174.900 0.073 0.000 0.986 125 G CA 0.405 45.592 45.100 0.146 0.000 0.683 125 G HN 0.682 nan 8.290 nan 0.000 0.527 126 F N -0.291 119.858 119.950 0.331 0.000 2.724 126 F HA 0.284 4.811 4.527 -0.000 0.000 0.310 126 F C 1.065 176.926 175.800 0.101 0.000 1.107 126 F CA -0.307 57.752 58.000 0.098 0.000 1.218 126 F CB 0.714 39.685 39.000 -0.049 0.000 1.042 126 F HN 0.134 nan 8.300 nan 0.000 0.540 127 D N 2.314 122.760 120.400 0.076 0.000 2.803 127 D HA -0.217 4.423 4.640 0.000 0.000 0.233 127 D C -0.804 175.601 176.300 0.175 0.000 1.182 127 D CA 0.730 54.684 54.000 -0.076 0.000 0.726 127 D CB -0.909 39.685 40.800 -0.344 0.000 0.987 127 D HN 0.341 nan 8.370 nan 0.000 0.412 128 L N 1.201 122.604 121.223 0.300 0.000 2.529 128 L HA 0.301 4.641 4.340 0.000 0.000 0.246 128 L C 0.217 177.309 176.870 0.371 0.000 1.394 128 L CA -0.619 54.394 54.840 0.288 0.000 0.906 128 L CB 0.915 43.152 42.059 0.298 0.000 1.170 128 L HN -0.050 nan 8.230 nan 0.000 0.501 129 K N 1.226 121.856 120.400 0.384 0.000 2.413 129 K HA 0.513 4.833 4.320 0.000 0.000 0.257 129 K C 0.675 177.329 176.600 0.089 0.000 0.946 129 K CA -0.022 56.388 56.287 0.204 0.000 0.823 129 K CB 2.004 34.588 32.500 0.139 0.000 1.109 129 K HN 0.495 nan 8.250 nan 0.000 0.427 130 G N 3.553 112.414 108.800 0.102 0.000 2.160 130 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 130 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 130 G C -0.628 174.270 174.900 -0.004 0.000 1.008 130 G CA 0.161 45.297 45.100 0.060 0.000 0.724 130 G HN 0.571 nan 8.290 nan 0.000 0.514 131 W N 1.030 122.501 121.300 0.285 0.000 2.316 131 W HA 0.650 5.310 4.660 0.000 0.000 0.308 131 W C 0.768 177.428 176.519 0.237 0.000 1.106 131 W CA -0.746 56.707 57.345 0.180 0.000 1.262 131 W CB 1.141 30.547 29.460 -0.090 0.000 1.233 131 W HN 0.122 nan 8.180 nan 0.000 0.447 132 S N 2.069 117.977 115.700 0.347 0.000 2.560 132 S HA 0.283 4.753 4.470 0.000 0.000 0.284 132 S C 0.808 175.535 174.600 0.212 0.000 1.327 132 S CA -0.312 57.953 58.200 0.108 0.000 1.055 132 S CB 0.449 63.697 63.200 0.079 0.000 0.868 132 S HN 0.652 nan 8.310 nan 0.000 0.506 133 G N 1.280 110.095 108.800 0.024 0.000 2.667 133 G HA2 0.413 4.373 3.960 0.000 0.000 0.250 133 G HA3 0.413 4.373 3.960 0.000 0.000 0.250 133 G C 0.838 175.746 174.900 0.014 0.000 1.212 133 G CA -0.278 44.864 45.100 0.070 0.000 0.874 133 G HN 0.838 nan 8.290 nan 0.000 0.561 134 G N -1.263 107.507 108.800 -0.051 0.000 3.337 134 G HA2 0.158 4.118 3.960 0.000 0.000 0.246 134 G HA3 0.158 4.118 3.960 0.000 0.000 0.246 134 G C 0.652 175.503 174.900 -0.083 0.000 1.131 134 G CA -0.251 44.785 45.100 -0.106 0.000 0.773 134 G HN 0.544 nan 8.290 nan 0.000 0.544 135 Q N 1.088 120.858 119.800 -0.050 0.000 2.815 135 Q HA 0.561 4.901 4.340 0.000 0.000 0.235 135 Q C 0.158 176.141 176.000 -0.029 0.000 1.354 135 Q CA -0.115 55.667 55.803 -0.035 0.000 0.953 135 Q CB 0.350 29.097 28.738 0.014 0.000 1.613 135 Q HN 0.421 nan 8.270 nan 0.000 0.572 136 A N 1.026 123.815 122.820 -0.051 0.000 2.511 136 A HA 0.246 4.566 4.320 0.000 0.000 0.293 136 A C -0.279 177.255 177.584 -0.084 0.000 1.098 136 A CA -0.714 51.299 52.037 -0.041 0.000 0.643 136 A CB 0.798 19.795 19.000 -0.005 0.000 1.302 136 A HN 0.480 nan 8.150 nan 0.000 0.446 137 E N -1.093 119.069 120.200 -0.063 0.000 2.158 137 E HA 0.077 4.427 4.350 0.000 0.000 0.191 137 E C -0.756 175.703 176.600 -0.235 0.000 0.982 137 E CA 1.260 57.576 56.400 -0.140 0.000 0.823 137 E CB 0.068 29.767 29.700 -0.002 0.000 0.766 137 E HN 0.511 nan 8.360 nan 0.000 0.468 138 Y N -1.294 119.027 120.300 0.034 0.000 2.553 138 Y HA 0.520 5.070 4.550 0.000 0.000 0.347 138 Y C -0.692 175.151 175.900 -0.095 0.000 1.019 138 Y CA -1.037 57.032 58.100 -0.051 0.000 1.032 138 Y CB 2.196 40.532 38.460 -0.207 0.000 1.284 138 Y HN -0.313 nan 8.280 nan 0.000 0.466 139 V N 3.486 123.437 119.914 0.062 0.000 2.851 139 V HA 0.482 4.602 4.120 0.000 0.000 0.307 139 V C -1.711 174.410 176.094 0.045 0.000 1.129 139 V CA -0.832 61.478 62.300 0.017 0.000 0.932 139 V CB 2.073 33.855 31.823 -0.069 0.000 1.024 139 V HN 0.646 nan 8.190 nan 0.000 0.426 140 L N 7.536 128.827 121.223 0.113 0.000 2.319 140 L HA 0.674 5.014 4.340 0.000 0.000 0.280 140 L C -0.739 176.292 176.870 0.269 0.000 1.099 140 L CA 0.563 55.512 54.840 0.181 0.000 0.828 140 L CB 1.321 43.524 42.059 0.241 0.000 1.150 140 L HN 0.471 nan 8.230 nan 0.000 0.442 141 V N 7.682 127.710 119.914 0.190 0.000 2.409 141 V HA 0.507 4.627 4.120 0.000 0.000 0.290 141 V C -2.156 174.011 176.094 0.123 0.000 1.017 141 V CA -1.170 61.253 62.300 0.205 0.000 0.841 141 V CB 1.453 33.343 31.823 0.112 0.000 1.003 141 V HN 0.762 nan 8.190 nan 0.000 0.426 142 P HA 0.327 nan 4.420 nan 0.000 0.278 142 P C -0.624 176.708 177.300 0.053 0.000 1.258 142 P CA -0.289 62.787 63.100 -0.039 0.000 0.811 142 P CB 0.459 31.967 31.700 -0.320 0.000 1.063 143 Y N -1.804 118.617 120.300 0.203 0.000 3.108 143 Y HA -0.264 4.286 4.550 0.000 0.000 0.208 143 Y C 1.794 177.747 175.900 0.089 0.000 1.245 143 Y CA 0.223 58.330 58.100 0.012 0.000 1.171 143 Y CB -2.710 35.660 38.460 -0.150 0.000 1.331 143 Y HN 0.453 nan 8.280 nan 0.000 0.534 144 A N -0.191 122.737 122.820 0.181 0.000 1.917 144 A HA -0.259 4.061 4.320 0.000 0.000 0.219 144 A C 2.071 179.709 177.584 0.090 0.000 1.182 144 A CA 2.165 54.269 52.037 0.112 0.000 0.633 144 A CB -0.297 18.749 19.000 0.077 0.000 0.819 144 A HN 0.563 nan 8.150 nan 0.000 0.448 145 D N -2.104 118.365 120.400 0.115 0.000 2.144 145 D HA -0.143 4.497 4.640 0.000 0.000 0.199 145 D C 1.644 178.003 176.300 0.098 0.000 0.984 145 D CA 1.595 55.649 54.000 0.090 0.000 0.834 145 D CB -0.286 40.574 40.800 0.101 0.000 0.955 145 D HN 0.662 nan 8.370 nan 0.000 0.465 146 Y N 0.400 120.713 120.300 0.022 0.000 2.201 146 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 146 Y C 2.248 178.132 175.900 -0.026 0.000 1.119 146 Y CA 1.111 59.204 58.100 -0.013 0.000 1.127 146 Y CB -0.166 38.273 38.460 -0.035 0.000 1.019 146 Y HN -0.214 nan 8.280 nan 0.000 0.514 147 M N 0.483 120.083 119.600 -0.000 0.000 2.086 147 M HA -0.120 4.360 4.480 0.000 0.000 0.261 147 M C 0.561 176.771 176.300 -0.148 0.000 1.067 147 M CA 1.220 56.466 55.300 -0.091 0.000 1.116 147 M CB -0.997 31.650 32.600 0.077 0.000 1.348 147 M HN 0.106 nan 8.290 nan 0.000 0.407 148 L N 1.184 122.349 121.223 -0.096 0.000 2.380 148 L HA 0.179 4.519 4.340 0.000 0.000 0.273 148 L C -0.194 176.569 176.870 -0.179 0.000 1.138 148 L CA -0.523 54.244 54.840 -0.122 0.000 0.832 148 L CB 0.454 42.462 42.059 -0.086 0.000 1.124 148 L HN 0.112 nan 8.230 nan 0.000 0.454 149 L N 4.729 125.811 121.223 -0.236 0.000 2.262 149 L HA 0.307 4.647 4.340 0.000 0.000 0.288 149 L C -0.015 176.583 176.870 -0.453 0.000 1.035 149 L CA -0.029 54.629 54.840 -0.303 0.000 0.820 149 L CB 0.789 42.664 42.059 -0.306 0.000 1.204 149 L HN 0.459 nan 8.230 nan 0.000 0.424 150 K N 5.277 125.483 120.400 -0.324 0.000 2.258 150 K HA 0.283 4.603 4.320 0.000 0.000 0.284 150 K C -1.114 175.322 176.600 -0.274 0.000 1.051 150 K CA -0.373 55.740 56.287 -0.290 0.000 0.923 150 K CB 0.445 32.870 32.500 -0.126 0.000 1.046 150 K HN 0.482 nan 8.250 nan 0.000 0.474 151 F N 3.697 123.632 119.950 -0.024 0.000 2.466 151 F HA 0.136 4.663 4.527 -0.000 0.000 0.363 151 F C 1.705 177.491 175.800 -0.023 0.000 1.109 151 F CA -0.362 57.623 58.000 -0.026 0.000 1.161 151 F CB 0.989 39.970 39.000 -0.032 0.000 1.117 151 F HN 0.892 nan 8.300 nan 0.000 0.539 152 G N 1.883 110.769 108.800 0.143 0.000 2.446 152 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 152 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 152 G C 0.386 175.323 174.900 0.062 0.000 1.168 152 G CA 0.526 45.671 45.100 0.074 0.000 0.771 152 G HN 0.538 nan 8.290 nan 0.000 0.551 153 D N -0.255 120.180 120.400 0.058 0.000 2.467 153 D HA 0.218 4.858 4.640 0.000 0.000 0.220 153 D C 1.299 177.605 176.300 0.010 0.000 1.103 153 D CA -0.364 53.644 54.000 0.014 0.000 0.886 153 D CB 1.171 41.955 40.800 -0.026 0.000 1.025 153 D HN 0.189 nan 8.370 nan 0.000 0.514 154 K N 2.689 123.101 120.400 0.021 0.000 2.057 154 K HA -0.150 4.170 4.320 0.000 0.000 0.207 154 K C 1.313 177.895 176.600 -0.032 0.000 1.049 154 K CA 1.157 57.456 56.287 0.019 0.000 0.931 154 K CB 0.361 32.875 32.500 0.025 0.000 0.714 154 K HN 0.235 nan 8.250 nan 0.000 0.440 155 E N 0.604 120.780 120.200 -0.041 0.000 2.072 155 E HA -0.219 4.131 4.350 0.000 0.000 0.191 155 E C 1.976 178.522 176.600 -0.090 0.000 0.985 155 E CA 1.032 57.396 56.400 -0.059 0.000 0.801 155 E CB -0.209 29.460 29.700 -0.050 0.000 0.750 155 E HN 0.479 nan 8.360 nan 0.000 0.452 156 Q N 0.463 120.203 119.800 -0.100 0.000 2.061 156 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 156 Q C 2.058 177.951 176.000 -0.179 0.000 0.984 156 Q CA 1.731 57.452 55.803 -0.137 0.000 0.846 156 Q CB -0.092 28.559 28.738 -0.145 0.000 0.902 156 Q HN 0.200 nan 8.270 nan 0.000 0.421 157 A N 0.764 123.461 122.820 -0.204 0.000 1.883 157 A HA -0.200 4.120 4.320 0.000 0.000 0.217 157 A C 2.048 179.443 177.584 -0.315 0.000 1.186 157 A CA 1.684 53.501 52.037 -0.366 0.000 0.624 157 A CB -0.520 18.191 19.000 -0.482 0.000 0.822 157 A HN 0.425 nan 8.150 nan 0.000 0.444 158 M N -0.214 119.269 119.600 -0.195 0.000 2.213 158 M HA -0.084 4.396 4.480 0.000 0.000 0.263 158 M C 1.674 177.894 176.300 -0.132 0.000 1.062 158 M CA 1.080 56.294 55.300 -0.143 0.000 1.105 158 M CB -1.221 31.326 32.600 -0.088 0.000 1.385 158 M HN 0.419 nan 8.290 nan 0.000 0.417 159 E N 0.237 120.357 120.200 -0.134 0.000 2.347 159 E HA -0.089 4.261 4.350 0.000 0.000 0.196 159 E C 0.870 177.391 176.600 -0.132 0.000 1.008 159 E CA 0.778 57.106 56.400 -0.118 0.000 0.852 159 E CB -0.013 29.621 29.700 -0.111 0.000 0.783 159 E HN 0.505 nan 8.360 nan 0.000 0.505 160 K N 0.341 120.639 120.400 -0.170 0.000 2.618 160 K HA 0.149 4.469 4.320 0.000 0.000 0.207 160 K C 1.183 177.669 176.600 -0.190 0.000 1.058 160 K CA -0.238 55.945 56.287 -0.174 0.000 1.086 160 K CB 0.423 32.808 32.500 -0.192 0.000 0.827 160 K HN -0.077 nan 8.250 nan 0.000 0.481 161 I N 1.830 122.296 120.570 -0.174 0.000 2.454 161 I HA -0.248 3.922 4.170 0.000 0.000 0.254 161 I C 1.575 177.621 176.117 -0.118 0.000 1.156 161 I CA 1.743 62.947 61.300 -0.159 0.000 1.433 161 I CB 0.134 38.062 38.000 -0.120 0.000 1.082 161 I HN 0.063 nan 8.210 nan 0.000 0.432 162 K N -0.048 120.288 120.400 -0.106 0.000 2.217 162 K HA -0.118 4.202 4.320 0.000 0.000 0.202 162 K C 1.432 177.979 176.600 -0.089 0.000 1.051 162 K CA 1.266 57.499 56.287 -0.091 0.000 0.952 162 K CB -0.069 32.380 32.500 -0.085 0.000 0.736 162 K HN 0.362 nan 8.250 nan 0.000 0.453 163 D N 0.640 120.980 120.400 -0.100 0.000 2.201 163 D HA -0.012 4.628 4.640 0.000 0.000 0.209 163 D C 1.801 178.055 176.300 -0.078 0.000 0.961 163 D CA 0.761 54.707 54.000 -0.090 0.000 0.861 163 D CB 0.058 40.794 40.800 -0.106 0.000 0.997 163 D HN 0.066 nan 8.370 nan 0.000 0.486 164 L N 0.503 121.658 121.223 -0.114 0.000 2.376 164 L HA -0.046 4.295 4.340 0.000 0.000 0.219 164 L C 2.292 179.168 176.870 0.009 0.000 1.133 164 L CA 0.695 55.480 54.840 -0.093 0.000 0.816 164 L CB -0.301 41.552 42.059 -0.343 0.000 0.933 164 L HN 0.015 nan 8.230 nan 0.000 0.449 165 T N -0.068 114.470 114.554 -0.026 0.000 3.025 165 T HA -0.048 4.302 4.350 0.000 0.000 0.270 165 T C 1.589 176.289 174.700 0.000 0.000 1.126 165 T CA 0.863 62.959 62.100 -0.006 0.000 1.105 165 T CB -0.091 68.751 68.868 -0.044 0.000 0.884 165 T HN 0.260 nan 8.240 nan 0.000 0.522 166 L N -0.030 121.195 121.223 0.005 0.000 2.567 166 L HA 0.225 4.565 4.340 0.000 0.000 0.225 166 L C 1.908 178.815 176.870 0.062 0.000 1.119 166 L CA -0.089 54.761 54.840 0.015 0.000 0.871 166 L CB -0.124 41.934 42.059 -0.002 0.000 1.036 166 L HN 0.224 nan 8.230 nan 0.000 0.459 167 I N 0.317 120.940 120.570 0.088 0.000 2.830 167 I HA -0.167 4.003 4.170 0.000 0.000 0.263 167 I C 2.593 178.786 176.117 0.127 0.000 1.230 167 I CA 1.269 62.642 61.300 0.122 0.000 1.480 167 I CB -0.815 37.297 38.000 0.186 0.000 1.095 167 I HN 0.324 nan 8.210 nan 0.000 0.455 168 S N -0.364 115.406 115.700 0.116 0.000 2.428 168 S HA -0.122 4.348 4.470 0.000 0.000 0.230 168 S C 1.393 176.142 174.600 0.249 0.000 1.014 168 S CA 1.279 59.557 58.200 0.130 0.000 0.957 168 S CB 0.291 63.537 63.200 0.076 0.000 0.784 168 S HN 0.527 nan 8.310 nan 0.000 0.499 169 D N 0.739 121.284 120.400 0.242 0.000 2.573 169 D HA 0.094 4.734 4.640 0.000 0.000 0.118 169 D C 1.412 177.854 176.300 0.237 0.000 1.480 169 D CA 0.540 54.749 54.000 0.349 0.000 1.470 169 D CB -0.784 40.167 40.800 0.252 0.000 2.083 169 D HN 0.322 nan 8.370 nan 0.000 0.220 170 I N 0.393 121.040 120.570 0.128 0.000 2.546 170 I HA 0.081 4.251 4.170 0.000 0.000 0.255 170 I C 2.166 178.346 176.117 0.106 0.000 1.163 170 I CA 0.705 62.063 61.300 0.096 0.000 1.457 170 I CB -0.144 37.878 38.000 0.038 0.000 1.092 170 I HN 0.133 nan 8.210 nan 0.000 0.434 171 L N 2.268 123.550 121.223 0.100 0.000 1.988 171 L HA 0.102 4.442 4.340 0.000 0.000 0.207 171 L C -0.451 176.508 176.870 0.149 0.000 1.071 171 L CA 2.130 57.029 54.840 0.098 0.000 0.744 171 L CB -1.815 40.278 42.059 0.056 0.000 0.893 171 L HN 0.094 nan 8.230 nan 0.000 0.433 172 P HA -0.122 nan 4.420 nan 0.000 0.217 172 P C 1.541 178.995 177.300 0.256 0.000 1.148 172 P CA 1.757 65.003 63.100 0.243 0.000 0.828 172 P CB -0.150 31.733 31.700 0.306 0.000 0.783 173 T N -1.235 113.475 114.554 0.260 0.000 2.701 173 T HA -0.068 4.282 4.350 0.000 0.000 0.263 173 T C 2.016 176.837 174.700 0.201 0.000 1.040 173 T CA 1.813 64.073 62.100 0.267 0.000 1.147 173 T CB -1.235 67.778 68.868 0.242 0.000 0.865 173 T HN 0.164 nan 8.240 nan 0.000 0.426 174 G N 0.430 109.318 108.800 0.147 0.000 2.418 174 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 174 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 174 G C 1.383 176.326 174.900 0.072 0.000 1.158 174 G CA 0.366 45.520 45.100 0.090 0.000 0.771 174 G HN 0.448 nan 8.290 nan 0.000 0.545 175 F N 1.170 121.084 119.950 -0.059 0.000 2.134 175 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 175 F C 2.454 178.087 175.800 -0.278 0.000 1.097 175 F CA 1.932 59.843 58.000 -0.149 0.000 1.264 175 F CB -0.482 38.419 39.000 -0.165 0.000 1.001 175 F HN 0.337 nan 8.300 nan 0.000 0.479 176 H N -0.347 118.491 119.070 -0.387 0.000 2.352 176 H HA -0.055 4.501 4.556 0.000 0.000 0.299 176 H C 2.415 177.632 175.328 -0.186 0.000 1.097 176 H CA 1.870 57.667 56.048 -0.417 0.000 1.311 176 H CB -0.941 28.779 29.762 -0.069 0.000 1.377 176 H HN 0.308 nan 8.280 nan 0.000 0.504 177 G N -0.387 108.300 108.800 -0.189 0.000 2.440 177 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 177 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 177 G C 1.972 176.739 174.900 -0.222 0.000 1.154 177 G CA 1.044 46.034 45.100 -0.182 0.000 0.767 177 G HN 0.563 nan 8.290 nan 0.000 0.552 178 C N -0.288 118.862 119.300 -0.249 0.000 2.473 178 C HA 0.015 4.475 4.460 0.000 0.000 0.279 178 C C 3.059 177.858 174.990 -0.319 0.000 1.250 178 C CA 0.709 59.571 59.018 -0.259 0.000 1.713 178 C CB -0.996 26.579 27.740 -0.275 0.000 2.066 178 C HN 0.286 nan 8.230 nan 0.000 0.474 179 V N 2.150 121.770 119.914 -0.491 0.000 2.332 179 V HA -0.222 3.898 4.120 0.000 0.000 0.248 179 V C 2.656 178.613 176.094 -0.230 0.000 1.055 179 V CA 2.624 64.690 62.300 -0.390 0.000 1.038 179 V CB -1.033 30.515 31.823 -0.457 0.000 0.651 179 V HN 0.785 nan 8.190 nan 0.000 0.450 180 S N 0.834 116.365 115.700 -0.282 0.000 2.447 180 S HA -0.022 4.448 4.470 0.000 0.000 0.233 180 S C 1.806 176.324 174.600 -0.136 0.000 1.006 180 S CA 1.069 59.142 58.200 -0.212 0.000 0.957 180 S CB -0.345 62.639 63.200 -0.360 0.000 0.773 180 S HN 0.586 nan 8.310 nan 0.000 0.507 181 A N 0.669 123.405 122.820 -0.140 0.000 2.251 181 A HA 0.578 4.898 4.320 0.000 0.000 0.209 181 A C 1.648 179.187 177.584 -0.075 0.000 1.187 181 A CA 0.390 52.377 52.037 -0.084 0.000 0.823 181 A CB -1.155 17.805 19.000 -0.067 0.000 0.846 181 A HN 1.527 nan 8.150 nan 0.000 0.486 182 G N -0.846 107.898 108.800 -0.094 0.000 2.176 182 G HA2 -0.197 3.763 3.960 0.000 0.000 0.252 182 G HA3 -0.197 3.763 3.960 0.000 0.000 0.252 182 G C 0.143 174.994 174.900 -0.083 0.000 1.024 182 G CA 0.112 45.164 45.100 -0.079 0.000 0.755 182 G HN 0.780 nan 8.290 nan 0.000 0.507 183 V N 1.397 121.247 119.914 -0.107 0.000 2.493 183 V HA 0.436 4.556 4.120 0.000 0.000 0.292 183 V C 0.831 176.871 176.094 -0.089 0.000 1.016 183 V CA 1.324 63.567 62.300 -0.095 0.000 1.097 183 V CB 0.633 32.392 31.823 -0.108 0.000 0.947 183 V HN 0.816 nan 8.190 nan 0.000 0.479 184 K N 5.043 125.405 120.400 -0.063 0.000 2.466 184 K HA 0.666 4.986 4.320 0.000 0.000 0.277 184 K C -3.270 173.307 176.600 -0.038 0.000 1.039 184 K CA -2.363 53.898 56.287 -0.044 0.000 0.904 184 K CB 1.572 34.046 32.500 -0.043 0.000 1.506 184 K HN 0.179 nan 8.250 nan 0.000 0.441 185 P HA 0.012 nan 4.420 nan 0.000 0.262 185 P C 0.417 177.682 177.300 -0.057 0.000 1.182 185 P CA 1.667 64.751 63.100 -0.026 0.000 0.761 185 P CB 0.388 32.081 31.700 -0.012 0.000 0.795 186 G N 1.712 110.469 108.800 -0.072 0.000 2.176 186 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 186 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 186 G C 0.483 175.228 174.900 -0.258 0.000 0.979 186 G CA -0.042 44.981 45.100 -0.127 0.000 0.641 186 G HN 0.580 nan 8.290 nan 0.000 0.530 187 S N 0.355 115.941 115.700 -0.190 0.000 2.572 187 S HA 0.434 4.904 4.470 0.000 0.000 0.279 187 S C 0.147 174.614 174.600 -0.222 0.000 1.341 187 S CA -0.060 58.011 58.200 -0.215 0.000 1.043 187 S CB 0.239 63.383 63.200 -0.093 0.000 0.887 187 S HN 0.508 nan 8.310 nan 0.000 0.516 188 H N 0.403 119.482 119.070 0.015 0.000 2.519 188 H HA 0.540 5.096 4.556 0.000 0.000 0.316 188 H C -0.712 174.641 175.328 0.042 0.000 1.065 188 H CA -0.816 55.250 56.048 0.029 0.000 1.264 188 H CB 0.830 30.608 29.762 0.027 0.000 1.413 188 H HN 0.202 nan 8.280 nan 0.000 0.465 189 V N 3.675 123.693 119.914 0.173 0.000 2.588 189 V HA 0.138 4.258 4.120 0.000 0.000 0.304 189 V C -1.055 175.136 176.094 0.162 0.000 1.042 189 V CA -0.991 61.382 62.300 0.122 0.000 0.877 189 V CB 1.379 33.238 31.823 0.060 0.000 0.996 189 V HN 0.653 nan 8.190 nan 0.000 0.425 190 Y N 5.257 125.578 120.300 0.036 0.000 2.335 190 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 190 Y C -0.526 175.380 175.900 0.010 0.000 0.977 190 Y CA -0.890 57.224 58.100 0.024 0.000 1.114 190 Y CB 1.444 39.917 38.460 0.021 0.000 1.182 190 Y HN 0.583 nan 8.280 nan 0.000 0.463 191 I N 6.177 126.305 120.570 -0.737 0.000 2.362 191 I HA 0.519 4.689 4.170 0.000 0.000 0.289 191 I C -0.355 175.226 176.117 -0.894 0.000 0.994 191 I CA -0.926 60.019 61.300 -0.591 0.000 1.158 191 I CB 1.619 39.423 38.000 -0.328 0.000 1.315 191 I HN 0.804 nan 8.210 nan 0.000 0.451 192 A N 5.301 127.810 122.820 -0.518 0.000 2.302 192 A HA 0.735 5.055 4.320 0.000 0.000 0.295 192 A C 0.502 178.000 177.584 -0.144 0.000 1.235 192 A CA 0.128 52.019 52.037 -0.244 0.000 0.876 192 A CB -0.087 18.927 19.000 0.024 0.000 1.133 192 A HN 1.107 nan 8.150 nan 0.000 0.533 193 G N 0.635 109.359 108.800 -0.126 0.000 3.367 193 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 193 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 193 G C -0.045 174.788 174.900 -0.112 0.000 1.146 193 G CA -0.298 44.747 45.100 -0.092 0.000 0.913 193 G HN 2.038 nan 8.290 nan 0.000 0.554 194 A N 1.616 124.379 122.820 -0.095 0.000 2.637 194 A HA 0.781 5.101 4.320 0.000 0.000 0.293 194 A C 1.397 178.938 177.584 -0.072 0.000 1.216 194 A CA 1.117 53.097 52.037 -0.095 0.000 0.956 194 A CB -0.083 18.865 19.000 -0.087 0.000 1.174 194 A HN 2.160 nan 8.150 nan 0.000 0.525 195 G N 0.027 108.790 108.800 -0.062 0.000 2.653 195 G HA2 0.390 4.350 3.960 0.000 0.000 0.265 195 G HA3 0.390 4.350 3.960 0.000 0.000 0.265 195 G C -1.252 173.650 174.900 0.003 0.000 1.237 195 G CA -0.958 44.130 45.100 -0.020 0.000 0.946 195 G HN 0.093 nan 8.290 nan 0.000 0.522 196 P HA -0.126 nan 4.420 nan 0.000 0.216 196 P C 2.034 179.334 177.300 -0.000 0.000 1.150 196 P CA 0.734 63.842 63.100 0.014 0.000 0.843 196 P CB 0.072 31.780 31.700 0.014 0.000 0.787 197 V N -0.220 119.704 119.914 0.016 0.000 2.307 197 V HA -0.163 3.957 4.120 0.000 0.000 0.245 197 V C 2.609 178.695 176.094 -0.013 0.000 1.045 197 V CA 2.520 64.829 62.300 0.016 0.000 1.024 197 V CB -1.899 29.944 31.823 0.033 0.000 0.651 197 V HN 0.171 nan 8.190 nan 0.000 0.449 198 G N -0.194 108.582 108.800 -0.041 0.000 2.432 198 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 198 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 198 G C 1.730 176.553 174.900 -0.128 0.000 1.135 198 G CA 0.487 45.535 45.100 -0.088 0.000 0.767 198 G HN 0.447 nan 8.290 nan 0.000 0.550 199 R N -0.601 119.831 120.500 -0.113 0.000 2.090 199 R HA 0.005 4.345 4.340 0.000 0.000 0.228 199 R C 2.524 178.753 176.300 -0.119 0.000 1.110 199 R CA 1.022 57.030 56.100 -0.153 0.000 0.973 199 R CB -0.642 29.594 30.300 -0.106 0.000 0.869 199 R HN 0.355 nan 8.270 nan 0.000 0.440 200 C N 0.402 119.674 119.300 -0.047 0.000 2.435 200 C HA 0.030 4.490 4.460 0.000 0.000 0.279 200 C C 2.917 177.924 174.990 0.029 0.000 1.321 200 C CA 0.640 59.665 59.018 0.010 0.000 1.752 200 C CB -0.773 26.988 27.740 0.035 0.000 1.959 200 C HN 0.572 nan 8.230 nan 0.000 0.500 201 A N 0.632 123.443 122.820 -0.015 0.000 1.877 201 A HA 0.051 4.371 4.320 0.000 0.000 0.216 201 A C 2.385 179.937 177.584 -0.054 0.000 1.186 201 A CA 2.054 54.078 52.037 -0.021 0.000 0.620 201 A CB -1.001 17.965 19.000 -0.057 0.000 0.822 201 A HN 0.547 nan 8.150 nan 0.000 0.443 202 A N -0.013 122.700 122.820 -0.179 0.000 1.883 202 A HA 0.069 4.389 4.320 0.000 0.000 0.217 202 A C 2.541 180.028 177.584 -0.162 0.000 1.186 202 A CA 2.502 54.324 52.037 -0.359 0.000 0.624 202 A CB -1.172 17.308 19.000 -0.866 0.000 0.822 202 A HN 1.152 nan 8.150 nan 0.000 0.444 203 A N -0.674 122.124 122.820 -0.037 0.000 1.902 203 A HA 0.101 4.421 4.320 0.000 0.000 0.217 203 A C 2.427 180.231 177.584 0.367 0.000 1.181 203 A CA 2.033 54.270 52.037 0.333 0.000 0.623 203 A CB -1.405 17.797 19.000 0.337 0.000 0.818 203 A HN 0.782 nan 8.150 nan 0.000 0.443 204 G N -0.576 108.383 108.800 0.265 0.000 2.418 204 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 204 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 204 G C 1.755 176.831 174.900 0.293 0.000 1.158 204 G CA 1.422 46.751 45.100 0.381 0.000 0.771 204 G HN 0.800 nan 8.290 nan 0.000 0.545 205 A N 0.719 123.634 122.820 0.158 0.000 1.908 205 A HA -0.058 4.262 4.320 0.000 0.000 0.218 205 A C 2.316 179.978 177.584 0.131 0.000 1.181 205 A CA 1.962 54.060 52.037 0.103 0.000 0.627 205 A CB -0.487 18.554 19.000 0.068 0.000 0.818 205 A HN 0.378 nan 8.150 nan 0.000 0.445 206 R N -0.895 119.707 120.500 0.169 0.000 2.073 206 R HA -0.136 4.204 4.340 0.000 0.000 0.234 206 R C 2.048 178.409 176.300 0.100 0.000 1.134 206 R CA 1.721 57.841 56.100 0.033 0.000 0.952 206 R CB -0.442 29.697 30.300 -0.269 0.000 0.850 206 R HN 0.429 nan 8.270 nan 0.000 0.433 207 L N 0.956 122.334 121.223 0.258 0.000 2.083 207 L HA -0.115 4.225 4.340 0.000 0.000 0.209 207 L C 1.913 178.917 176.870 0.224 0.000 1.083 207 L CA 1.593 56.610 54.840 0.294 0.000 0.752 207 L CB -0.234 42.020 42.059 0.325 0.000 0.899 207 L HN 0.253 nan 8.230 nan 0.000 0.433 208 L N -0.460 120.894 121.223 0.219 0.000 2.362 208 L HA 0.055 4.395 4.340 0.000 0.000 0.219 208 L C 1.503 178.419 176.870 0.077 0.000 1.134 208 L CA 0.809 55.736 54.840 0.147 0.000 0.807 208 L CB -0.602 41.501 42.059 0.073 0.000 0.927 208 L HN 0.574 nan 8.230 nan 0.000 0.447 209 G N -0.548 108.291 108.800 0.065 0.000 2.130 209 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 209 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 209 G C 0.328 175.229 174.900 0.002 0.000 0.999 209 G CA -0.190 44.927 45.100 0.028 0.000 0.686 209 G HN 0.501 nan 8.290 nan 0.000 0.515 210 A N -0.117 122.708 122.820 0.007 0.000 2.540 210 A HA 0.730 5.050 4.320 0.000 0.000 0.239 210 A C 1.745 179.326 177.584 -0.004 0.000 1.061 210 A CA 1.113 53.147 52.037 -0.004 0.000 0.758 210 A CB 0.348 19.363 19.000 0.024 0.000 0.991 210 A HN 1.851 nan 8.150 nan 0.000 0.502 211 A N 1.640 124.451 122.820 -0.014 0.000 1.841 211 A HA 0.064 4.384 4.320 0.000 0.000 0.214 211 A C 1.290 178.926 177.584 0.087 0.000 1.195 211 A CA 1.674 53.728 52.037 0.028 0.000 0.611 211 A CB -0.559 18.458 19.000 0.029 0.000 0.835 211 A HN 1.369 nan 8.150 nan 0.000 0.443 212 C N 0.366 119.771 119.300 0.176 0.000 2.346 212 C HA 0.655 5.115 4.460 0.000 0.000 0.326 212 C C -0.870 174.214 174.990 0.156 0.000 1.224 212 C CA -0.765 58.355 59.018 0.169 0.000 1.408 212 C CB 0.243 28.108 27.740 0.207 0.000 2.089 212 C HN 0.323 nan 8.230 nan 0.000 0.456 213 V N 8.139 128.142 119.914 0.149 0.000 2.378 213 V HA 0.508 4.628 4.120 0.000 0.000 0.288 213 V C -0.164 176.040 176.094 0.184 0.000 1.016 213 V CA -0.213 62.197 62.300 0.183 0.000 0.840 213 V CB 1.243 33.244 31.823 0.297 0.000 0.994 213 V HN 0.755 nan 8.190 nan 0.000 0.431 214 I N 5.081 125.732 120.570 0.135 0.000 2.433 214 I HA 0.584 4.754 4.170 0.000 0.000 0.292 214 I C -0.666 175.455 176.117 0.007 0.000 1.001 214 I CA -0.847 60.537 61.300 0.140 0.000 1.119 214 I CB 2.175 40.318 38.000 0.239 0.000 1.289 214 I HN 0.274 nan 8.210 nan 0.000 0.438 215 V N 4.633 124.530 119.914 -0.029 0.000 2.487 215 V HA 0.683 4.803 4.120 0.000 0.000 0.298 215 V C 0.375 176.428 176.094 -0.067 0.000 1.028 215 V CA -0.535 61.656 62.300 -0.183 0.000 0.860 215 V CB 1.674 33.385 31.823 -0.186 0.000 0.991 215 V HN 0.890 nan 8.190 nan 0.000 0.427 216 G N 2.182 110.909 108.800 -0.122 0.000 2.388 216 G HA2 0.681 4.641 3.960 0.000 0.000 0.330 216 G HA3 0.681 4.641 3.960 0.000 0.000 0.330 216 G C -1.489 173.420 174.900 0.016 0.000 1.142 216 G CA -0.155 45.003 45.100 0.096 0.000 0.908 216 G HN 0.612 nan 8.290 nan 0.000 0.473 217 D N 0.386 120.802 120.400 0.026 0.000 2.706 217 D HA 0.132 4.772 4.640 0.000 0.000 0.225 217 D C 0.555 176.853 176.300 -0.004 0.000 1.241 217 D CA -0.450 53.546 54.000 -0.007 0.000 0.784 217 D CB 2.219 42.993 40.800 -0.042 0.000 1.521 217 D HN 0.218 nan 8.370 nan 0.000 0.461 218 Q N 0.313 120.099 119.800 -0.023 0.000 2.297 218 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 218 Q C 0.443 176.417 176.000 -0.043 0.000 0.962 218 Q CA 0.638 56.424 55.803 -0.029 0.000 0.879 218 Q CB -0.133 28.575 28.738 -0.050 0.000 0.947 218 Q HN 0.289 nan 8.270 nan 0.000 0.462 219 N N 1.515 120.180 118.700 -0.059 0.000 2.406 219 N HA 0.045 4.785 4.740 0.000 0.000 0.251 219 N C -1.855 173.633 175.510 -0.037 0.000 1.069 219 N CA -1.348 51.667 53.050 -0.059 0.000 0.947 219 N CB 1.009 39.447 38.487 -0.082 0.000 1.111 219 N HN -0.103 nan 8.380 nan 0.000 0.497 220 P HA -0.135 nan 4.420 nan 0.000 0.217 220 P C 0.582 177.874 177.300 -0.014 0.000 1.154 220 P CA 1.170 64.261 63.100 -0.014 0.000 0.841 220 P CB 0.318 32.014 31.700 -0.008 0.000 0.788 221 E N 0.061 120.250 120.200 -0.018 0.000 2.097 221 E HA -0.191 4.159 4.350 0.000 0.000 0.196 221 E C 2.319 178.906 176.600 -0.021 0.000 1.000 221 E CA 1.119 57.509 56.400 -0.016 0.000 0.804 221 E CB -0.183 29.507 29.700 -0.017 0.000 0.740 221 E HN 0.224 nan 8.360 nan 0.000 0.454 222 R N 0.131 120.613 120.500 -0.030 0.000 2.092 222 R HA -0.063 4.277 4.340 0.000 0.000 0.231 222 R C 2.469 178.749 176.300 -0.033 0.000 1.119 222 R CA 0.741 56.819 56.100 -0.036 0.000 0.970 222 R CB -0.161 30.109 30.300 -0.050 0.000 0.864 222 R HN 0.201 nan 8.270 nan 0.000 0.440 223 L N 0.637 121.845 121.223 -0.026 0.000 2.156 223 L HA -0.133 4.207 4.340 0.000 0.000 0.208 223 L C 2.538 179.411 176.870 0.005 0.000 1.095 223 L CA 1.138 55.969 54.840 -0.015 0.000 0.770 223 L CB -0.305 41.751 42.059 -0.005 0.000 0.914 223 L HN 0.154 nan 8.230 nan 0.000 0.439 224 K N 0.630 121.033 120.400 0.005 0.000 2.147 224 K HA -0.168 4.152 4.320 0.000 0.000 0.205 224 K C 2.099 178.714 176.600 0.025 0.000 1.049 224 K CA 1.000 57.297 56.287 0.016 0.000 0.936 224 K CB 0.006 32.511 32.500 0.008 0.000 0.722 224 K HN 0.253 nan 8.250 nan 0.000 0.446 225 L N 0.664 121.896 121.223 0.014 0.000 2.042 225 L HA -0.224 4.116 4.340 0.000 0.000 0.210 225 L C 2.263 179.172 176.870 0.064 0.000 1.076 225 L CA 1.141 55.995 54.840 0.023 0.000 0.749 225 L CB -0.363 41.694 42.059 -0.003 0.000 0.893 225 L HN 0.218 nan 8.230 nan 0.000 0.432 226 L N -1.376 119.879 121.223 0.053 0.000 2.072 226 L HA -0.130 4.210 4.340 0.000 0.000 0.205 226 L C 2.704 179.706 176.870 0.219 0.000 1.079 226 L CA 0.852 55.767 54.840 0.126 0.000 0.752 226 L CB -0.474 41.575 42.059 -0.015 0.000 0.906 226 L HN 0.130 nan 8.230 nan 0.000 0.436 227 S N -0.128 115.643 115.700 0.119 0.000 2.370 227 S HA -0.199 4.271 4.470 0.000 0.000 0.226 227 S C 1.492 176.138 174.600 0.076 0.000 1.033 227 S CA 1.552 59.808 58.200 0.093 0.000 1.011 227 S CB -0.340 62.893 63.200 0.054 0.000 0.852 227 S HN 0.435 nan 8.310 nan 0.000 0.457 228 D N 1.403 121.845 120.400 0.071 0.000 2.310 228 D HA 0.073 4.713 4.640 0.000 0.000 0.212 228 D C 1.349 177.684 176.300 0.059 0.000 0.965 228 D CA 0.787 54.818 54.000 0.052 0.000 0.879 228 D CB -0.168 40.658 40.800 0.043 0.000 0.921 228 D HN 0.425 nan 8.370 nan 0.000 0.510 229 A N -0.557 122.327 122.820 0.107 0.000 2.460 229 A HA 0.520 4.840 4.320 0.000 0.000 0.258 229 A C 1.586 179.125 177.584 -0.076 0.000 1.300 229 A CA 0.520 52.612 52.037 0.091 0.000 0.913 229 A CB -0.123 19.026 19.000 0.249 0.000 1.031 229 A HN 0.151 nan 8.150 nan 0.000 0.512 230 G N -1.283 107.482 108.800 -0.058 0.000 2.148 230 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 230 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 230 G C -0.012 174.752 174.900 -0.226 0.000 0.981 230 G CA 0.248 45.255 45.100 -0.154 0.000 0.670 230 G HN 0.368 nan 8.290 nan 0.000 0.528 231 F N 1.200 121.132 119.950 -0.030 0.000 2.382 231 F HA 0.499 5.026 4.527 0.000 0.000 0.331 231 F C 1.012 176.805 175.800 -0.012 0.000 1.121 231 F CA -0.643 57.339 58.000 -0.030 0.000 1.183 231 F CB 0.710 39.690 39.000 -0.033 0.000 1.207 231 F HN -0.051 nan 8.300 nan 0.000 0.555 232 E N 1.050 121.369 120.200 0.198 0.000 2.331 232 E HA 0.272 4.622 4.350 0.000 0.000 0.272 232 E C -0.244 176.427 176.600 0.119 0.000 1.036 232 E CA -0.206 56.267 56.400 0.122 0.000 0.864 232 E CB 1.282 31.041 29.700 0.097 0.000 1.035 232 E HN 0.617 nan 8.360 nan 0.000 0.408 233 T N -0.752 113.855 114.554 0.089 0.000 2.893 233 T HA 0.712 5.062 4.350 0.000 0.000 0.293 233 T C -0.017 174.729 174.700 0.076 0.000 1.027 233 T CA -0.800 61.345 62.100 0.074 0.000 0.988 233 T CB 0.769 69.669 68.868 0.052 0.000 1.043 233 T HN 0.289 nan 8.240 nan 0.000 0.461 234 I N 2.294 122.921 120.570 0.094 0.000 2.418 234 I HA 0.288 4.458 4.170 0.000 0.000 0.287 234 I C -0.509 175.649 176.117 0.069 0.000 1.008 234 I CA -0.835 60.518 61.300 0.088 0.000 1.104 234 I CB 1.771 39.844 38.000 0.122 0.000 1.264 234 I HN 0.711 nan 8.210 nan 0.000 0.438 235 D N 6.975 127.401 120.400 0.044 0.000 2.342 235 D HA 0.101 4.741 4.640 0.000 0.000 0.260 235 D C 0.755 177.075 176.300 0.034 0.000 1.278 235 D CA 0.245 54.264 54.000 0.031 0.000 0.910 235 D CB 0.969 41.781 40.800 0.020 0.000 1.079 235 D HN 0.451 nan 8.370 nan 0.000 0.496 236 L N 3.694 124.939 121.223 0.038 0.000 2.610 236 L HA 0.071 4.411 4.340 0.000 0.000 0.232 236 L C 2.105 178.994 176.870 0.031 0.000 1.149 236 L CA 0.166 55.032 54.840 0.042 0.000 0.872 236 L CB -0.030 42.064 42.059 0.059 0.000 0.992 236 L HN 0.275 nan 8.230 nan 0.000 0.447 237 R N -0.137 120.376 120.500 0.022 0.000 2.193 237 R HA 0.008 4.348 4.340 0.000 0.000 0.213 237 R C 0.443 176.754 176.300 0.018 0.000 1.055 237 R CA 0.070 56.181 56.100 0.019 0.000 0.995 237 R CB -0.268 30.040 30.300 0.013 0.000 0.893 237 R HN 0.480 nan 8.270 nan 0.000 0.459 238 N N 0.463 119.173 118.700 0.017 0.000 2.407 238 N HA -0.042 4.698 4.740 0.000 0.000 0.250 238 N C 0.388 175.905 175.510 0.012 0.000 1.236 238 N CA -0.314 52.743 53.050 0.013 0.000 0.879 238 N CB 0.939 39.433 38.487 0.011 0.000 1.088 238 N HN -0.036 nan 8.380 nan 0.000 0.450 239 S N 0.905 116.610 115.700 0.009 0.000 2.406 239 S HA -0.031 4.439 4.470 0.000 0.000 0.228 239 S C 0.911 175.514 174.600 0.004 0.000 1.020 239 S CA 0.140 58.345 58.200 0.008 0.000 0.965 239 S CB 0.036 63.241 63.200 0.008 0.000 0.798 239 S HN 0.744 nan 8.310 nan 0.000 0.488 240 A N 2.814 125.635 122.820 0.001 0.000 2.520 240 A HA 0.344 4.664 4.320 0.000 0.000 0.235 240 A C -2.385 175.194 177.584 -0.009 0.000 1.065 240 A CA -0.942 51.093 52.037 -0.004 0.000 0.764 240 A CB -0.454 18.543 19.000 -0.005 0.000 1.002 240 A HN 0.138 nan 8.150 nan 0.000 0.502 241 P HA 0.066 nan 4.420 nan 0.000 0.268 241 P C 0.919 178.194 177.300 -0.042 0.000 1.205 241 P CA -0.436 62.650 63.100 -0.023 0.000 0.771 241 P CB 0.451 32.139 31.700 -0.020 0.000 0.858 242 L N 4.227 125.412 121.223 -0.064 0.000 2.046 242 L HA -0.155 4.185 4.340 0.000 0.000 0.208 242 L C 2.261 179.050 176.870 -0.135 0.000 1.077 242 L CA 1.843 56.613 54.840 -0.117 0.000 0.747 242 L CB -0.712 41.237 42.059 -0.182 0.000 0.896 242 L HN 0.279 nan 8.230 nan 0.000 0.432 243 R N -0.346 120.088 120.500 -0.110 0.000 2.103 243 R HA -0.193 4.147 4.340 0.000 0.000 0.242 243 R C 1.936 178.196 176.300 -0.067 0.000 1.142 243 R CA 1.835 57.881 56.100 -0.090 0.000 0.960 243 R CB -0.535 29.729 30.300 -0.059 0.000 0.858 243 R HN 0.509 nan 8.270 nan 0.000 0.439 244 D N 0.129 120.498 120.400 -0.050 0.000 2.149 244 D HA -0.133 4.507 4.640 0.000 0.000 0.201 244 D C 1.962 178.241 176.300 -0.035 0.000 0.972 244 D CA 1.082 55.061 54.000 -0.036 0.000 0.835 244 D CB -0.119 40.666 40.800 -0.025 0.000 0.966 244 D HN 0.360 nan 8.370 nan 0.000 0.476 245 Q N 0.205 119.981 119.800 -0.039 0.000 2.124 245 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 245 Q C 2.454 178.436 176.000 -0.030 0.000 0.977 245 Q CA 0.670 56.456 55.803 -0.028 0.000 0.850 245 Q CB 0.083 28.807 28.738 -0.023 0.000 0.901 245 Q HN 0.344 nan 8.270 nan 0.000 0.429 246 I N 0.852 121.388 120.570 -0.057 0.000 2.252 246 I HA -0.259 3.911 4.170 0.000 0.000 0.245 246 I C 2.149 178.239 176.117 -0.045 0.000 1.102 246 I CA 0.942 62.212 61.300 -0.051 0.000 1.385 246 I CB -0.277 37.667 38.000 -0.093 0.000 1.064 246 I HN 0.194 nan 8.210 nan 0.000 0.414 247 D N 0.864 121.235 120.400 -0.048 0.000 2.149 247 D HA -0.247 4.393 4.640 0.000 0.000 0.194 247 D C 2.191 178.469 176.300 -0.036 0.000 1.001 247 D CA 1.618 55.592 54.000 -0.044 0.000 0.849 247 D CB -0.071 40.707 40.800 -0.037 0.000 0.939 247 D HN 0.397 nan 8.370 nan 0.000 0.449 248 Q N -0.605 119.179 119.800 -0.027 0.000 2.170 248 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 248 Q C 2.422 178.412 176.000 -0.018 0.000 0.976 248 Q CA 0.785 56.577 55.803 -0.019 0.000 0.858 248 Q CB 0.180 28.911 28.738 -0.012 0.000 0.907 248 Q HN 0.431 nan 8.270 nan 0.000 0.433 249 I N -0.724 119.836 120.570 -0.017 0.000 2.429 249 I HA -0.179 3.991 4.170 0.000 0.000 0.247 249 I C 1.910 178.006 176.117 -0.035 0.000 1.099 249 I CA 0.486 61.778 61.300 -0.013 0.000 1.422 249 I CB 0.101 38.106 38.000 0.009 0.000 1.112 249 I HN 0.155 nan 8.210 nan 0.000 0.430 250 L N 0.199 121.386 121.223 -0.060 0.000 2.253 250 L HA 0.310 4.650 4.340 0.000 0.000 0.205 250 L C 1.510 178.308 176.870 -0.120 0.000 1.078 250 L CA 1.659 56.428 54.840 -0.119 0.000 0.805 250 L CB 0.026 41.985 42.059 -0.167 0.000 0.963 250 L HN 0.374 nan 8.230 nan 0.000 0.459 251 G N -0.409 108.342 108.800 -0.082 0.000 2.179 251 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 251 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 251 G C 0.364 175.225 174.900 -0.064 0.000 0.990 251 G CA 0.234 45.295 45.100 -0.065 0.000 0.646 251 G HN 0.370 nan 8.290 nan 0.000 0.517 252 K N 0.161 120.512 120.400 -0.081 0.000 2.498 252 K HA 0.523 4.843 4.320 0.000 0.000 0.254 252 K C -2.398 174.167 176.600 -0.058 0.000 0.933 252 K CA -1.787 54.462 56.287 -0.063 0.000 0.806 252 K CB 3.231 35.691 32.500 -0.067 0.000 1.301 252 K HN -0.105 nan 8.250 nan 0.000 0.432 253 P HA -0.014 nan 4.420 nan 0.000 0.253 253 P C -1.299 175.975 177.300 -0.044 0.000 1.459 253 P CA 0.280 63.353 63.100 -0.045 0.000 0.908 253 P CB -0.030 31.649 31.700 -0.035 0.000 1.470 254 E N -0.925 119.255 120.200 -0.034 0.000 2.390 254 E HA 0.495 4.845 4.350 0.000 0.000 0.277 254 E C -0.944 175.663 176.600 0.011 0.000 0.939 254 E CA -1.241 55.151 56.400 -0.014 0.000 0.769 254 E CB 2.270 31.968 29.700 -0.003 0.000 1.251 254 E HN -0.176 nan 8.360 nan 0.000 0.450 255 V N -1.052 118.887 119.914 0.042 0.000 3.019 255 V HA 0.383 4.503 4.120 0.000 0.000 0.317 255 V C 0.116 176.265 176.094 0.093 0.000 1.094 255 V CA -0.645 61.713 62.300 0.097 0.000 1.000 255 V CB 1.766 33.669 31.823 0.132 0.000 1.060 255 V HN 0.793 nan 8.190 nan 0.000 0.443 256 D N 0.282 120.749 120.400 0.111 0.000 2.149 256 D HA 0.063 4.703 4.640 0.000 0.000 0.201 256 D C 0.366 176.689 176.300 0.038 0.000 0.972 256 D CA 1.366 55.399 54.000 0.056 0.000 0.835 256 D CB 0.124 40.937 40.800 0.021 0.000 0.966 256 D HN 0.704 nan 8.370 nan 0.000 0.476 257 C N 0.507 119.840 119.300 0.056 0.000 2.535 257 C HA 0.721 5.181 4.460 0.000 0.000 0.319 257 C C 0.496 175.530 174.990 0.072 0.000 1.171 257 C CA -1.194 57.846 59.018 0.038 0.000 1.394 257 C CB 1.621 29.363 27.740 0.004 0.000 1.990 257 C HN 0.175 nan 8.230 nan 0.000 0.466 258 G N 1.443 110.286 108.800 0.072 0.000 2.470 258 G HA2 0.661 4.621 3.960 0.000 0.000 0.320 258 G HA3 0.661 4.621 3.960 0.000 0.000 0.320 258 G C -1.252 173.680 174.900 0.053 0.000 1.245 258 G CA -0.261 44.903 45.100 0.107 0.000 0.935 258 G HN 0.676 nan 8.290 nan 0.000 0.476 259 V N 2.516 122.442 119.914 0.021 0.000 2.444 259 V HA 0.274 4.394 4.120 0.000 0.000 0.294 259 V C -0.945 175.143 176.094 -0.009 0.000 1.022 259 V CA -0.840 61.452 62.300 -0.013 0.000 0.850 259 V CB 1.806 33.596 31.823 -0.056 0.000 0.992 259 V HN 0.765 nan 8.190 nan 0.000 0.426 260 D N 4.587 125.011 120.400 0.040 0.000 2.441 260 D HA 0.439 5.079 4.640 0.000 0.000 0.221 260 D C 0.461 176.806 176.300 0.075 0.000 1.156 260 D CA -0.215 53.828 54.000 0.073 0.000 0.896 260 D CB 1.530 42.412 40.800 0.137 0.000 1.028 260 D HN 0.646 nan 8.370 nan 0.000 0.509 261 A N 3.378 126.210 122.820 0.021 0.000 2.842 261 A HA 0.356 4.676 4.320 0.000 0.000 0.298 261 A C 0.857 178.445 177.584 0.007 0.000 1.293 261 A CA -0.312 51.733 52.037 0.015 0.000 0.959 261 A CB 0.137 19.123 19.000 -0.024 0.000 1.119 261 A HN 0.411 nan 8.150 nan 0.000 0.564 262 V N -0.914 119.016 119.914 0.027 0.000 3.001 262 V HA 0.572 4.692 4.120 0.000 0.000 0.228 262 V C 1.431 177.496 176.094 -0.047 0.000 1.204 262 V CA 0.821 63.121 62.300 -0.001 0.000 1.247 262 V CB -0.923 30.916 31.823 0.027 0.000 1.093 262 V HN 1.213 nan 8.190 nan 0.000 0.504 263 G N 0.806 109.525 108.800 -0.135 0.000 2.582 263 G HA2 -0.220 3.740 3.960 0.000 0.000 0.222 263 G HA3 -0.220 3.740 3.960 0.000 0.000 0.222 263 G C 0.149 174.685 174.900 -0.607 0.000 1.311 263 G CA 0.062 44.825 45.100 -0.563 0.000 0.915 263 G HN 0.868 nan 8.290 nan 0.000 0.528 264 F N -0.653 118.838 119.950 -0.764 0.000 2.604 264 F HA 0.365 4.891 4.527 -0.000 0.000 0.298 264 F C 1.552 177.306 175.800 -0.076 0.000 1.131 264 F CA 1.425 59.234 58.000 -0.320 0.000 1.457 264 F CB 0.046 38.908 39.000 -0.231 0.000 1.095 264 F HN 0.405 nan 8.300 nan 0.000 0.574 265 E N 1.613 121.473 120.200 -0.567 0.000 2.370 265 E HA 0.317 4.667 4.350 0.000 0.000 0.194 265 E C 0.657 177.232 176.600 -0.041 0.000 1.057 265 E CA -0.300 55.921 56.400 -0.298 0.000 1.011 265 E CB 0.178 29.695 29.700 -0.304 0.000 1.132 265 E HN 0.445 nan 8.360 nan 0.000 0.450 266 A N 1.193 124.011 122.820 -0.003 0.000 2.483 266 A HA 0.053 4.373 4.320 0.000 0.000 0.238 266 A C -0.063 177.592 177.584 0.118 0.000 1.070 266 A CA 0.243 52.332 52.037 0.087 0.000 0.770 266 A CB 0.262 19.321 19.000 0.099 0.000 1.008 266 A HN 0.315 nan 8.150 nan 0.000 0.497 267 H N -0.099 118.967 119.070 -0.007 0.000 2.615 267 H HA 0.490 5.046 4.556 0.000 0.000 0.346 267 H C 1.004 176.340 175.328 0.013 0.000 1.200 267 H CA -0.086 55.962 56.048 -0.000 0.000 1.264 267 H CB 1.627 31.384 29.762 -0.009 0.000 1.699 267 H HN 0.866 nan 8.280 nan 0.000 0.567 268 G N 0.082 108.946 108.800 0.108 0.000 2.525 268 G HA2 0.435 4.395 3.960 0.000 0.000 0.287 268 G HA3 0.435 4.395 3.960 0.000 0.000 0.287 268 G C -0.618 174.328 174.900 0.076 0.000 1.350 268 G CA -0.598 44.543 45.100 0.069 0.000 1.039 268 G HN 0.358 nan 8.290 nan 0.000 0.513 269 L N -0.254 121.000 121.223 0.052 0.000 2.334 269 L HA 0.587 4.927 4.340 0.000 0.000 0.276 269 L C 1.265 178.156 176.870 0.035 0.000 1.014 269 L CA 0.102 54.969 54.840 0.044 0.000 0.815 269 L CB 1.458 43.535 42.059 0.032 0.000 1.268 269 L HN 1.022 nan 8.230 nan 0.000 0.428 270 G N 1.865 110.684 108.800 0.032 0.000 2.675 270 G HA2 -0.350 3.610 3.960 0.000 0.000 0.312 270 G HA3 -0.350 3.610 3.960 0.000 0.000 0.312 270 G C 0.508 175.425 174.900 0.028 0.000 1.186 270 G CA 0.527 45.642 45.100 0.025 0.000 0.965 270 G HN 0.682 nan 8.290 nan 0.000 0.548 271 D N 1.642 122.057 120.400 0.025 0.000 2.277 271 D HA 0.101 4.741 4.640 0.000 0.000 0.208 271 D C 1.847 178.165 176.300 0.031 0.000 0.962 271 D CA 1.086 55.101 54.000 0.025 0.000 0.865 271 D CB -0.043 40.769 40.800 0.020 0.000 0.939 271 D HN 0.670 nan 8.370 nan 0.000 0.510 272 E N 0.281 120.501 120.200 0.034 0.000 2.394 272 E HA 0.248 4.598 4.350 0.000 0.000 0.191 272 E C 1.152 177.790 176.600 0.064 0.000 1.044 272 E CA -0.260 56.162 56.400 0.038 0.000 0.939 272 E CB 0.590 30.307 29.700 0.027 0.000 1.089 272 E HN 0.118 nan 8.360 nan 0.000 0.456 273 A N 1.238 124.103 122.820 0.076 0.000 2.119 273 A HA -0.078 4.242 4.320 0.000 0.000 0.217 273 A C 1.636 179.341 177.584 0.201 0.000 1.153 273 A CA 0.753 52.855 52.037 0.108 0.000 0.692 273 A CB 0.048 19.084 19.000 0.060 0.000 0.799 273 A HN 0.122 nan 8.150 nan 0.000 0.458 274 N N -0.220 118.585 118.700 0.175 0.000 2.230 274 N HA 0.039 4.779 4.740 0.000 0.000 0.202 274 N C -0.624 174.986 175.510 0.166 0.000 1.119 274 N CA 0.289 53.477 53.050 0.230 0.000 0.851 274 N CB 0.591 39.143 38.487 0.110 0.000 0.990 274 N HN 0.235 nan 8.380 nan 0.000 0.497 275 T N 0.773 115.358 114.554 0.052 0.000 2.767 275 T HA 0.146 4.496 4.350 0.000 0.000 0.284 275 T C 0.089 174.557 174.700 -0.386 0.000 0.973 275 T CA -0.501 61.529 62.100 -0.117 0.000 0.996 275 T CB 2.295 71.136 68.868 -0.045 0.000 0.927 275 T HN 0.053 nan 8.240 nan 0.000 0.456 276 E N 2.549 122.440 120.200 -0.515 0.000 2.290 276 E HA 0.293 4.643 4.350 0.000 0.000 0.277 276 E C -0.820 175.652 176.600 -0.214 0.000 1.035 276 E CA -0.342 55.733 56.400 -0.542 0.000 0.873 276 E CB 0.402 29.880 29.700 -0.371 0.000 1.029 276 E HN 0.651 nan 8.360 nan 0.000 0.419 277 T N 4.404 118.878 114.554 -0.132 0.000 3.143 277 T HA 0.229 4.579 4.350 0.000 0.000 0.312 277 T C -2.174 172.533 174.700 0.012 0.000 0.986 277 T CA -1.311 60.764 62.100 -0.041 0.000 1.024 277 T CB 1.554 70.412 68.868 -0.017 0.000 1.030 277 T HN 0.339 nan 8.240 nan 0.000 0.448 278 P HA -0.079 nan 4.420 nan 0.000 0.230 278 P C 0.703 178.097 177.300 0.156 0.000 1.158 278 P CA 0.771 63.950 63.100 0.131 0.000 0.769 278 P CB -0.042 31.741 31.700 0.139 0.000 0.807 279 N N -1.369 117.365 118.700 0.057 0.000 2.280 279 N HA 0.062 4.802 4.740 0.000 0.000 0.192 279 N C 1.872 177.386 175.510 0.008 0.000 1.109 279 N CA 0.035 53.097 53.050 0.021 0.000 0.855 279 N CB -0.500 37.993 38.487 0.010 0.000 0.974 279 N HN -0.098 nan 8.380 nan 0.000 0.482 280 G N 1.293 110.117 108.800 0.040 0.000 2.421 280 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 280 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 280 G C 1.620 176.537 174.900 0.029 0.000 1.171 280 G CA 0.925 46.047 45.100 0.037 0.000 0.775 280 G HN 0.451 nan 8.290 nan 0.000 0.543 281 A N 0.153 123.006 122.820 0.054 0.000 1.930 281 A HA 0.267 4.587 4.320 0.000 0.000 0.215 281 A C 2.437 179.989 177.584 -0.053 0.000 1.176 281 A CA 0.917 52.986 52.037 0.053 0.000 0.632 281 A CB -0.310 18.756 19.000 0.111 0.000 0.819 281 A HN 0.331 nan 8.150 nan 0.000 0.445 282 L N -0.127 121.002 121.223 -0.156 0.000 2.017 282 L HA -0.198 4.142 4.340 0.000 0.000 0.208 282 L C 2.255 178.626 176.870 -0.831 0.000 1.073 282 L CA 1.296 55.825 54.840 -0.517 0.000 0.745 282 L CB -0.576 41.154 42.059 -0.547 0.000 0.894 282 L HN 0.343 nan 8.230 nan 0.000 0.432 283 N N -0.383 118.050 118.700 -0.445 0.000 2.223 283 N HA -0.154 4.586 4.740 0.000 0.000 0.185 283 N C 2.096 177.549 175.510 -0.096 0.000 1.016 283 N CA 1.573 54.489 53.050 -0.224 0.000 0.863 283 N CB -0.303 38.172 38.487 -0.022 0.000 0.983 283 N HN 0.386 nan 8.380 nan 0.000 0.429 284 S N 0.713 116.363 115.700 -0.084 0.000 2.368 284 S HA -0.024 4.446 4.470 0.000 0.000 0.224 284 S C 2.077 176.664 174.600 -0.022 0.000 1.029 284 S CA 0.608 58.788 58.200 -0.034 0.000 0.988 284 S CB -0.588 62.612 63.200 0.001 0.000 0.838 284 S HN 0.234 nan 8.310 nan 0.000 0.462 285 L N -0.248 120.959 121.223 -0.027 0.000 2.093 285 L HA 0.079 4.419 4.340 0.000 0.000 0.208 285 L C 2.525 179.496 176.870 0.168 0.000 1.085 285 L CA 1.325 56.199 54.840 0.058 0.000 0.755 285 L CB -0.649 41.437 42.059 0.046 0.000 0.904 285 L HN 0.315 nan 8.230 nan 0.000 0.435 286 F N 0.171 120.135 119.950 0.023 0.000 2.269 286 F HA -0.258 4.269 4.527 0.000 0.000 0.301 286 F C 2.266 178.062 175.800 -0.007 0.000 1.082 286 F CA 0.755 58.756 58.000 0.002 0.000 1.360 286 F CB -0.132 38.874 39.000 0.011 0.000 1.041 286 F HN 0.234 nan 8.300 nan 0.000 0.512 287 D N 0.405 120.905 120.400 0.166 0.000 2.144 287 D HA -0.128 4.512 4.640 0.000 0.000 0.207 287 D C 2.110 178.427 176.300 0.028 0.000 0.970 287 D CA 1.311 55.356 54.000 0.074 0.000 0.853 287 D CB -0.031 40.790 40.800 0.035 0.000 1.007 287 D HN 0.074 nan 8.370 nan 0.000 0.469 288 V N -1.043 118.869 119.914 -0.003 0.000 3.129 288 V HA 0.220 4.340 4.120 0.000 0.000 0.259 288 V C 0.833 176.930 176.094 0.004 0.000 1.116 288 V CA -0.099 62.174 62.300 -0.045 0.000 1.127 288 V CB -0.346 31.375 31.823 -0.170 0.000 0.742 288 V HN -0.093 nan 8.190 nan 0.000 0.474 289 V N 3.684 123.627 119.914 0.047 0.000 2.583 289 V HA 0.293 4.413 4.120 0.000 0.000 0.287 289 V C 1.000 177.110 176.094 0.026 0.000 1.051 289 V CA -0.528 61.804 62.300 0.053 0.000 1.010 289 V CB 0.962 32.832 31.823 0.079 0.000 0.988 289 V HN 0.804 nan 8.190 nan 0.000 0.478 290 R N 4.424 124.935 120.500 0.018 0.000 2.649 290 R HA 0.633 4.974 4.340 0.000 0.000 0.270 290 R C 0.090 176.379 176.300 -0.019 0.000 1.105 290 R CA -0.286 55.816 56.100 0.003 0.000 1.193 290 R CB 0.572 30.879 30.300 0.012 0.000 1.120 290 R HN 0.660 nan 8.270 nan 0.000 0.561 291 A N 0.545 123.348 122.820 -0.029 0.000 2.522 291 A HA 0.390 4.710 4.320 0.000 0.000 0.256 291 A C 1.262 178.813 177.584 -0.055 0.000 1.086 291 A CA 0.483 52.489 52.037 -0.053 0.000 0.763 291 A CB -0.686 18.285 19.000 -0.048 0.000 1.024 291 A HN 1.250 nan 8.150 nan 0.000 0.502 292 G N 1.729 110.482 108.800 -0.078 0.000 2.157 292 G HA2 -0.000 3.960 3.960 0.000 0.000 0.239 292 G HA3 -0.000 3.960 3.960 0.000 0.000 0.239 292 G C 0.833 175.699 174.900 -0.057 0.000 0.982 292 G CA 0.458 45.514 45.100 -0.073 0.000 0.650 292 G HN 1.781 nan 8.290 nan 0.000 0.527 293 G N -0.581 108.190 108.800 -0.048 0.000 2.525 293 G HA2 0.875 4.835 3.960 0.000 0.000 0.287 293 G HA3 0.875 4.835 3.960 0.000 0.000 0.287 293 G C 0.020 174.900 174.900 -0.034 0.000 1.350 293 G CA 0.314 45.398 45.100 -0.027 0.000 1.039 293 G HN 1.692 nan 8.290 nan 0.000 0.513 294 A N -1.213 121.599 122.820 -0.014 0.000 2.572 294 A HA 0.718 5.038 4.320 0.000 0.000 0.295 294 A C -1.144 176.447 177.584 0.013 0.000 1.072 294 A CA -0.556 51.473 52.037 -0.013 0.000 0.691 294 A CB 1.285 20.267 19.000 -0.029 0.000 1.291 294 A HN 0.603 nan 8.150 nan 0.000 0.404 295 I N 1.059 121.645 120.570 0.027 0.000 2.545 295 I HA 0.594 4.764 4.170 0.000 0.000 0.292 295 I C 0.543 176.676 176.117 0.027 0.000 1.040 295 I CA -0.620 60.713 61.300 0.054 0.000 1.068 295 I CB 2.485 40.562 38.000 0.129 0.000 1.251 295 I HN 0.775 nan 8.210 nan 0.000 0.424 296 G N 6.051 114.854 108.800 0.005 0.000 2.415 296 G HA2 0.756 4.716 3.960 0.000 0.000 0.327 296 G HA3 0.756 4.716 3.960 0.000 0.000 0.327 296 G C -0.718 174.204 174.900 0.036 0.000 1.182 296 G CA -0.356 44.731 45.100 -0.021 0.000 0.924 296 G HN 0.544 nan 8.290 nan 0.000 0.470 297 I N 3.802 124.420 120.570 0.080 0.000 2.750 297 I HA 0.236 4.406 4.170 0.000 0.000 0.279 297 I C -1.526 174.704 176.117 0.189 0.000 1.206 297 I CA -1.827 59.562 61.300 0.148 0.000 1.101 297 I CB 2.516 40.620 38.000 0.173 0.000 1.431 297 I HN 0.355 nan 8.210 nan 0.000 0.551 298 P HA -0.040 nan 4.420 nan 0.000 0.223 298 P C 0.964 178.363 177.300 0.166 0.000 1.151 298 P CA 0.541 63.755 63.100 0.191 0.000 0.787 298 P CB 0.156 31.951 31.700 0.157 0.000 0.788 299 G N 0.986 109.879 108.800 0.155 0.000 2.432 299 G HA2 0.236 4.196 3.960 0.000 0.000 0.239 299 G HA3 0.236 4.196 3.960 0.000 0.000 0.239 299 G C 0.071 175.022 174.900 0.084 0.000 1.291 299 G CA -0.405 44.755 45.100 0.099 0.000 0.863 299 G HN 0.092 nan 8.290 nan 0.000 0.560 300 I N 1.198 121.772 120.570 0.006 0.000 2.529 300 I HA 0.175 4.345 4.170 0.000 0.000 0.284 300 I C -0.582 175.412 176.117 -0.206 0.000 1.082 300 I CA -0.013 61.294 61.300 0.012 0.000 1.406 300 I CB 0.624 38.653 38.000 0.048 0.000 1.405 300 I HN 0.348 nan 8.210 nan 0.000 0.548 301 Y N 4.574 124.936 120.300 0.103 0.000 2.425 301 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 301 Y C -0.045 175.764 175.900 -0.151 0.000 0.969 301 Y CA -0.981 57.129 58.100 0.016 0.000 1.052 301 Y CB 1.990 40.481 38.460 0.051 0.000 1.215 301 Y HN 0.298 nan 8.280 nan 0.000 0.451 302 V N -0.599 119.147 119.914 -0.281 0.000 2.630 302 V HA 0.733 4.853 4.120 0.000 0.000 0.305 302 V C 0.807 176.762 176.094 -0.232 0.000 1.046 302 V CA -0.320 61.768 62.300 -0.354 0.000 0.934 302 V CB 1.521 32.923 31.823 -0.703 0.000 1.003 302 V HN 0.953 nan 8.190 nan 0.000 0.451 303 G N 1.464 110.154 108.800 -0.182 0.000 2.534 303 G HA2 0.133 4.093 3.960 0.000 0.000 0.217 303 G HA3 0.133 4.093 3.960 0.000 0.000 0.217 303 G C 0.612 175.421 174.900 -0.153 0.000 1.128 303 G CA 0.927 45.950 45.100 -0.130 0.000 0.784 303 G HN 1.028 nan 8.290 nan 0.000 0.542 304 S N -0.556 115.007 115.700 -0.228 0.000 2.572 304 S HA 0.447 4.917 4.470 0.000 0.000 0.274 304 S C -2.538 171.898 174.600 -0.274 0.000 1.150 304 S CA -0.771 57.304 58.200 -0.209 0.000 0.944 304 S CB 2.019 65.109 63.200 -0.182 0.000 1.071 304 S HN 0.055 nan 8.310 nan 0.000 0.479 305 D N 4.297 124.585 120.400 -0.186 0.000 2.549 305 D HA 0.474 5.114 4.640 0.000 0.000 0.251 305 D C -1.539 174.734 176.300 -0.046 0.000 1.153 305 D CA -2.091 51.828 54.000 -0.134 0.000 0.861 305 D CB 2.031 42.789 40.800 -0.070 0.000 1.207 305 D HN 0.287 nan 8.370 nan 0.000 0.543 306 P HA 0.001 nan 4.420 nan 0.000 0.223 306 P C -0.056 177.262 177.300 0.030 0.000 1.151 306 P CA 0.690 63.789 63.100 -0.001 0.000 0.787 306 P CB 0.575 32.281 31.700 0.009 0.000 0.788 307 D N 0.154 120.589 120.400 0.059 0.000 2.613 307 D HA 0.234 4.874 4.640 0.000 0.000 0.312 307 D C -2.480 173.863 176.300 0.072 0.000 1.202 307 D CA -2.336 51.702 54.000 0.062 0.000 0.825 307 D CB 0.675 41.518 40.800 0.071 0.000 1.113 307 D HN 0.091 nan 8.370 nan 0.000 0.502 308 P HA 0.073 nan 4.420 nan 0.000 0.278 308 P C 0.815 178.137 177.300 0.037 0.000 1.266 308 P CA -0.549 62.586 63.100 0.058 0.000 0.807 308 P CB 1.943 33.665 31.700 0.036 0.000 1.094 309 V N 0.188 120.118 119.914 0.028 0.000 3.235 309 V HA -0.018 4.102 4.120 0.000 0.000 0.259 309 V C 0.435 176.536 176.094 0.011 0.000 1.133 309 V CA 1.371 63.677 62.300 0.009 0.000 1.128 309 V CB -1.011 30.805 31.823 -0.011 0.000 0.757 309 V HN 0.821 nan 8.190 nan 0.000 0.469 310 N N -2.520 116.187 118.700 0.012 0.000 2.610 310 N HA 0.227 4.967 4.740 0.000 0.000 0.264 310 N C 0.227 175.750 175.510 0.022 0.000 1.348 310 N CA -0.688 52.376 53.050 0.023 0.000 0.819 310 N CB 1.089 39.600 38.487 0.040 0.000 1.521 310 N HN -0.207 nan 8.380 nan 0.000 0.497 311 K N -0.599 119.823 120.400 0.035 0.000 2.097 311 K HA -0.142 4.178 4.320 0.000 0.000 0.206 311 K C 0.334 176.951 176.600 0.029 0.000 1.049 311 K CA 1.593 57.897 56.287 0.029 0.000 0.933 311 K CB -0.179 32.340 32.500 0.031 0.000 0.717 311 K HN 0.534 nan 8.250 nan 0.000 0.442 312 D N 0.282 120.714 120.400 0.053 0.000 2.104 312 D HA -0.151 4.489 4.640 0.000 0.000 0.194 312 D C 1.695 177.993 176.300 -0.003 0.000 0.994 312 D CA 1.443 55.477 54.000 0.056 0.000 0.830 312 D CB -0.227 40.680 40.800 0.178 0.000 0.959 312 D HN 0.333 nan 8.370 nan 0.000 0.452 313 A N 0.439 123.238 122.820 -0.035 0.000 2.024 313 A HA -0.051 4.269 4.320 0.000 0.000 0.220 313 A C 2.321 179.896 177.584 -0.016 0.000 1.164 313 A CA 1.964 53.984 52.037 -0.029 0.000 0.643 313 A CB -0.945 18.045 19.000 -0.016 0.000 0.806 313 A HN 0.313 nan 8.150 nan 0.000 0.451 314 G N -0.936 107.856 108.800 -0.013 0.000 2.432 314 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 314 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 314 G C 1.280 176.152 174.900 -0.048 0.000 1.135 314 G CA 1.210 46.296 45.100 -0.024 0.000 0.767 314 G HN 0.525 nan 8.290 nan 0.000 0.550 315 S N -0.078 115.599 115.700 -0.038 0.000 2.574 315 S HA 0.425 4.895 4.470 0.000 0.000 0.242 315 S C 1.385 175.956 174.600 -0.049 0.000 0.982 315 S CA 0.282 58.454 58.200 -0.047 0.000 0.977 315 S CB 0.429 63.612 63.200 -0.029 0.000 0.814 315 S HN 1.106 nan 8.310 nan 0.000 0.464 316 G N 2.608 111.375 108.800 -0.055 0.000 2.198 316 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 316 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 316 G C 0.011 174.901 174.900 -0.016 0.000 1.025 316 G CA 0.091 45.166 45.100 -0.043 0.000 0.769 316 G HN 0.545 nan 8.290 nan 0.000 0.507 317 R N -0.006 120.487 120.500 -0.012 0.000 2.198 317 R HA 0.641 4.981 4.340 0.000 0.000 0.339 317 R C 0.373 176.663 176.300 -0.017 0.000 1.020 317 R CA -0.652 55.453 56.100 0.009 0.000 0.864 317 R CB 0.206 30.527 30.300 0.035 0.000 1.105 317 R HN 0.263 nan 8.270 nan 0.000 0.463 318 L N 3.717 124.937 121.223 -0.005 0.000 2.334 318 L HA 0.431 4.771 4.340 0.000 0.000 0.270 318 L C -0.250 176.668 176.870 0.080 0.000 1.018 318 L CA -1.107 53.692 54.840 -0.067 0.000 0.811 318 L CB 1.965 44.004 42.059 -0.032 0.000 1.271 318 L HN 0.679 nan 8.230 nan 0.000 0.443 319 H N 2.712 121.815 119.070 0.055 0.000 2.724 319 H HA 0.488 5.044 4.556 -0.000 0.000 0.278 319 H C -0.836 174.552 175.328 0.100 0.000 1.159 319 H CA -0.541 55.546 56.048 0.064 0.000 1.254 319 H CB 0.594 30.385 29.762 0.050 0.000 1.412 319 H HN 0.249 nan 8.280 nan 0.000 0.488 320 L N 2.553 123.933 121.223 0.261 0.000 2.346 320 L HA 0.233 4.573 4.340 0.000 0.000 0.276 320 L C -0.042 177.049 176.870 0.367 0.000 1.006 320 L CA -1.063 53.979 54.840 0.337 0.000 0.817 320 L CB 1.919 44.247 42.059 0.448 0.000 1.272 320 L HN 0.569 nan 8.230 nan 0.000 0.421 321 D N 2.383 123.041 120.400 0.431 0.000 2.745 321 D HA -0.015 4.625 4.640 0.000 0.000 0.229 321 D C 0.836 177.269 176.300 0.223 0.000 1.088 321 D CA 0.337 54.534 54.000 0.327 0.000 1.054 321 D CB -0.008 40.973 40.800 0.302 0.000 1.132 321 D HN 0.375 nan 8.370 nan 0.000 0.464 322 F N 0.872 120.840 119.950 0.030 0.000 2.234 322 F HA -0.007 4.520 4.527 0.000 0.000 0.299 322 F C 2.192 177.961 175.800 -0.051 0.000 1.087 322 F CA 1.136 59.066 58.000 -0.117 0.000 1.340 322 F CB 0.213 39.190 39.000 -0.039 0.000 1.031 322 F HN 0.238 nan 8.300 nan 0.000 0.500 323 G N 0.099 108.977 108.800 0.130 0.000 2.421 323 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 323 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 323 G C 1.734 176.656 174.900 0.036 0.000 1.171 323 G CA 0.873 46.018 45.100 0.074 0.000 0.775 323 G HN 0.361 nan 8.290 nan 0.000 0.543 324 K N -0.420 119.989 120.400 0.016 0.000 2.032 324 K HA -0.066 4.254 4.320 0.000 0.000 0.209 324 K C 2.425 178.985 176.600 -0.066 0.000 1.048 324 K CA 1.338 57.630 56.287 0.009 0.000 0.927 324 K CB -0.252 32.278 32.500 0.051 0.000 0.712 324 K HN 0.257 nan 8.250 nan 0.000 0.441 325 M N -0.080 119.385 119.600 -0.225 0.000 2.067 325 M HA -0.186 4.294 4.480 0.000 0.000 0.260 325 M C 1.884 177.967 176.300 -0.362 0.000 1.069 325 M CA 1.698 56.749 55.300 -0.415 0.000 1.117 325 M CB -0.825 31.173 32.600 -1.003 0.000 1.334 325 M HN 0.402 nan 8.290 nan 0.000 0.407 326 W N 1.338 122.284 121.300 -0.590 0.000 2.318 326 W HA -0.234 4.426 4.660 0.000 0.000 0.313 326 W C 1.870 178.251 176.519 -0.230 0.000 1.221 326 W CA 2.659 59.734 57.345 -0.449 0.000 1.266 326 W CB -0.543 28.680 29.460 -0.396 0.000 1.150 326 W HN 0.224 nan 8.180 nan 0.000 0.496 327 T N 0.313 114.995 114.554 0.214 0.000 2.929 327 T HA -0.180 4.170 4.350 0.000 0.000 0.271 327 T C 1.348 176.005 174.700 -0.072 0.000 1.085 327 T CA 1.445 63.647 62.100 0.171 0.000 1.125 327 T CB -0.238 68.728 68.868 0.164 0.000 0.874 327 T HN 0.170 nan 8.240 nan 0.000 0.494 328 K N 0.995 121.315 120.400 -0.134 0.000 2.417 328 K HA 0.224 4.544 4.320 0.000 0.000 0.196 328 K C 0.414 176.883 176.600 -0.218 0.000 1.023 328 K CA -0.071 56.129 56.287 -0.145 0.000 1.122 328 K CB 0.335 32.777 32.500 -0.097 0.000 0.850 328 K HN 0.047 nan 8.250 nan 0.000 0.521 329 S N 1.228 116.711 115.700 -0.361 0.000 3.559 329 S HA -0.172 4.298 4.470 0.000 0.000 0.369 329 S C 0.168 174.603 174.600 -0.275 0.000 0.987 329 S CA 0.416 58.376 58.200 -0.400 0.000 1.187 329 S CB -1.523 61.482 63.200 -0.324 0.000 0.914 329 S HN 0.329 nan 8.310 nan 0.000 0.480 330 I N 1.136 121.544 120.570 -0.270 0.000 2.519 330 I HA 0.268 4.438 4.170 0.000 0.000 0.287 330 I C 0.953 176.970 176.117 -0.167 0.000 1.047 330 I CA -0.248 60.943 61.300 -0.181 0.000 1.381 330 I CB 0.753 38.660 38.000 -0.156 0.000 1.417 330 I HN 0.219 nan 8.210 nan 0.000 0.540 331 R N 6.538 126.978 120.500 -0.100 0.000 2.428 331 R HA 0.675 5.015 4.340 0.000 0.000 0.294 331 R C -1.230 175.057 176.300 -0.022 0.000 1.000 331 R CA -0.562 55.500 56.100 -0.064 0.000 0.960 331 R CB 1.089 31.359 30.300 -0.050 0.000 1.076 331 R HN 0.581 nan 8.270 nan 0.000 0.475 332 I N 4.161 124.735 120.570 0.006 0.000 2.533 332 I HA 0.290 4.460 4.170 0.000 0.000 0.290 332 I C -0.732 175.418 176.117 0.055 0.000 1.056 332 I CA -0.998 60.332 61.300 0.051 0.000 1.057 332 I CB 2.151 40.208 38.000 0.095 0.000 1.240 332 I HN 0.513 nan 8.210 nan 0.000 0.423 333 M N 6.206 125.837 119.600 0.051 0.000 2.456 333 M HA 0.596 5.076 4.480 0.000 0.000 0.324 333 M C -0.321 176.039 176.300 0.099 0.000 1.124 333 M CA -0.079 55.260 55.300 0.064 0.000 0.959 333 M CB 1.779 34.392 32.600 0.022 0.000 1.692 333 M HN 0.707 nan 8.290 nan 0.000 0.444 334 T N 0.953 115.591 114.554 0.139 0.000 2.831 334 T HA 1.014 5.364 4.350 0.000 0.000 0.287 334 T C 0.024 174.850 174.700 0.212 0.000 1.070 334 T CA -0.181 62.020 62.100 0.169 0.000 1.010 334 T CB 1.140 70.094 68.868 0.142 0.000 1.264 334 T HN 1.729 nan 8.240 nan 0.000 0.532 335 G N 0.567 109.494 108.800 0.212 0.000 2.661 335 G HA2 0.139 4.099 3.960 0.000 0.000 0.685 335 G HA3 0.139 4.099 3.960 0.000 0.000 0.685 335 G C -0.373 174.662 174.900 0.225 0.000 1.298 335 G CA -0.667 44.551 45.100 0.196 0.000 0.855 335 G HN 0.901 nan 8.290 nan 0.000 0.560 336 M N 0.573 120.296 119.600 0.206 0.000 2.251 336 M HA 0.424 4.904 4.480 0.000 0.000 0.343 336 M C 1.213 177.625 176.300 0.187 0.000 1.245 336 M CA 0.501 55.978 55.300 0.295 0.000 1.061 336 M CB -0.071 32.726 32.600 0.328 0.000 1.723 336 M HN 1.575 nan 8.290 nan 0.000 0.449 337 A N 6.638 129.600 122.820 0.238 0.000 2.440 337 A HA 0.457 4.777 4.320 0.000 0.000 0.251 337 A C -2.014 175.508 177.584 -0.103 0.000 1.089 337 A CA -1.143 50.838 52.037 -0.092 0.000 0.779 337 A CB -0.510 18.568 19.000 0.131 0.000 1.022 337 A HN 0.548 nan 8.150 nan 0.000 0.492 338 P HA 0.151 nan 4.420 nan 0.000 0.260 338 P C 0.830 178.082 177.300 -0.081 0.000 1.651 338 P CA -0.071 62.938 63.100 -0.152 0.000 1.139 338 P CB 0.564 32.171 31.700 -0.156 0.000 1.756 339 V N 2.981 122.861 119.914 -0.058 0.000 2.392 339 V HA -0.228 3.892 4.120 0.000 0.000 0.249 339 V C 2.408 178.508 176.094 0.009 0.000 1.059 339 V CA 2.392 64.735 62.300 0.072 0.000 1.051 339 V CB -1.584 30.269 31.823 0.050 0.000 0.658 339 V HN 0.377 nan 8.190 nan 0.000 0.455 340 T N 0.463 114.951 114.554 -0.111 0.000 2.849 340 T HA -0.155 4.195 4.350 0.000 0.000 0.270 340 T C 1.690 176.294 174.700 -0.161 0.000 1.066 340 T CA 1.457 63.460 62.100 -0.162 0.000 1.130 340 T CB -0.398 68.308 68.868 -0.270 0.000 0.864 340 T HN 0.496 nan 8.240 nan 0.000 0.481 341 N N 0.304 118.846 118.700 -0.263 0.000 2.396 341 N HA -0.002 4.738 4.740 0.000 0.000 0.180 341 N C 0.827 176.092 175.510 -0.409 0.000 1.028 341 N CA 0.955 53.744 53.050 -0.436 0.000 0.893 341 N CB -0.125 37.918 38.487 -0.741 0.000 0.967 341 N HN 0.607 nan 8.380 nan 0.000 0.440 342 Y N -0.715 119.650 120.300 0.108 0.000 2.452 342 Y HA 0.177 4.727 4.550 -0.000 0.000 0.262 342 Y C 1.584 177.527 175.900 0.073 0.000 1.089 342 Y CA -0.488 57.694 58.100 0.137 0.000 1.262 342 Y CB -0.010 38.589 38.460 0.231 0.000 1.236 342 Y HN -0.003 nan 8.280 nan 0.000 0.512 343 N N 1.559 120.361 118.700 0.171 0.000 2.166 343 N HA -0.193 4.547 4.740 0.000 0.000 0.186 343 N C 1.642 177.197 175.510 0.075 0.000 1.019 343 N CA 1.479 54.591 53.050 0.104 0.000 0.856 343 N CB -0.422 38.097 38.487 0.053 0.000 0.993 343 N HN 0.192 nan 8.380 nan 0.000 0.426 344 R N -0.161 120.372 120.500 0.055 0.000 2.066 344 R HA -0.035 4.305 4.340 0.000 0.000 0.232 344 R C 1.950 178.247 176.300 -0.005 0.000 1.131 344 R CA 1.505 57.609 56.100 0.007 0.000 0.955 344 R CB -0.749 29.523 30.300 -0.047 0.000 0.851 344 R HN 0.402 nan 8.270 nan 0.000 0.432 345 H N -0.401 118.684 119.070 0.026 0.000 2.353 345 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 345 H C 1.787 177.095 175.328 -0.033 0.000 1.090 345 H CA 2.053 58.108 56.048 0.012 0.000 1.327 345 H CB -0.069 29.714 29.762 0.036 0.000 1.383 345 H HN 0.123 nan 8.280 nan 0.000 0.508 346 L N -0.658 120.585 121.223 0.033 0.000 2.141 346 L HA -0.152 4.188 4.340 0.000 0.000 0.209 346 L C 2.325 179.198 176.870 0.005 0.000 1.094 346 L CA 1.219 56.012 54.840 -0.079 0.000 0.763 346 L CB -0.364 41.596 42.059 -0.165 0.000 0.908 346 L HN 0.294 nan 8.230 nan 0.000 0.437 347 T N -0.878 113.715 114.554 0.065 0.000 2.708 347 T HA -0.163 4.187 4.350 0.000 0.000 0.266 347 T C 1.801 176.562 174.700 0.102 0.000 1.037 347 T CA 1.189 63.358 62.100 0.114 0.000 1.146 347 T CB -0.101 68.899 68.868 0.219 0.000 0.865 347 T HN 0.265 nan 8.240 nan 0.000 0.435 348 E N 1.199 121.461 120.200 0.104 0.000 2.085 348 E HA -0.066 4.284 4.350 0.000 0.000 0.194 348 E C 2.515 179.242 176.600 0.211 0.000 0.994 348 E CA 1.183 57.686 56.400 0.171 0.000 0.801 348 E CB -0.554 29.184 29.700 0.063 0.000 0.743 348 E HN 0.517 nan 8.360 nan 0.000 0.453 349 A N 0.970 123.854 122.820 0.107 0.000 1.902 349 A HA -0.141 4.179 4.320 0.000 0.000 0.217 349 A C 2.345 179.974 177.584 0.075 0.000 1.181 349 A CA 1.122 53.213 52.037 0.090 0.000 0.623 349 A CB -0.584 18.436 19.000 0.032 0.000 0.818 349 A HN 0.173 nan 8.150 nan 0.000 0.443 350 I N -0.370 120.217 120.570 0.028 0.000 2.163 350 I HA -0.235 3.935 4.170 0.000 0.000 0.240 350 I C 2.293 178.394 176.117 -0.027 0.000 1.081 350 I CA 1.099 62.383 61.300 -0.028 0.000 1.353 350 I CB -0.369 37.596 38.000 -0.059 0.000 1.054 350 I HN 0.257 nan 8.210 nan 0.000 0.407 351 L N -0.958 120.261 121.223 -0.007 0.000 2.187 351 L HA -0.202 4.138 4.340 0.000 0.000 0.213 351 L C 1.371 178.118 176.870 -0.204 0.000 1.100 351 L CA 1.424 56.200 54.840 -0.105 0.000 0.765 351 L CB -0.420 41.590 42.059 -0.081 0.000 0.904 351 L HN 0.408 nan 8.230 nan 0.000 0.437 352 W N -0.518 120.754 121.300 -0.046 0.000 3.194 352 W HA 0.135 4.795 4.660 0.000 0.000 0.408 352 W C 0.242 176.739 176.519 -0.037 0.000 1.072 352 W CA -0.462 56.863 57.345 -0.034 0.000 1.953 352 W CB 0.058 29.506 29.460 -0.020 0.000 1.091 352 W HN 0.093 nan 8.180 nan 0.000 0.699 353 D N 0.115 120.556 120.400 0.068 0.000 2.870 353 D HA -0.202 4.438 4.640 0.000 0.000 0.228 353 D C 1.134 177.449 176.300 0.025 0.000 1.147 353 D CA 0.805 54.812 54.000 0.011 0.000 0.757 353 D CB -1.063 39.737 40.800 -0.001 0.000 1.091 353 D HN 0.292 nan 8.370 nan 0.000 0.429 354 Q N -0.999 118.824 119.800 0.039 0.000 2.425 354 Q HA 0.155 4.495 4.340 0.000 0.000 0.204 354 Q C 1.361 177.321 176.000 -0.066 0.000 0.933 354 Q CA 0.548 56.377 55.803 0.043 0.000 0.939 354 Q CB 0.354 29.144 28.738 0.087 0.000 1.044 354 Q HN 0.566 nan 8.270 nan 0.000 0.513 355 M N 1.315 120.766 119.600 -0.248 0.000 3.124 355 M HA 0.184 4.664 4.480 0.000 0.000 0.298 355 M C -1.785 174.113 176.300 -0.670 0.000 1.403 355 M CA -1.151 53.724 55.300 -0.708 0.000 0.651 355 M CB 1.284 33.613 32.600 -0.451 0.000 1.412 355 M HN -0.192 nan 8.290 nan 0.000 0.477 356 P HA -0.167 nan 4.420 nan 0.000 0.220 356 P C 0.893 178.098 177.300 -0.159 0.000 1.148 356 P CA 1.576 64.550 63.100 -0.210 0.000 0.803 356 P CB -0.325 31.343 31.700 -0.055 0.000 0.782 357 Y N -1.319 119.009 120.300 0.045 0.000 2.509 357 Y HA 0.067 4.617 4.550 -0.000 0.000 0.293 357 Y C 2.235 178.190 175.900 0.091 0.000 1.133 357 Y CA -0.254 57.893 58.100 0.078 0.000 1.283 357 Y CB -1.704 36.824 38.460 0.113 0.000 1.001 357 Y HN -0.192 nan 8.280 nan 0.000 0.555 358 L N 1.619 122.774 121.223 -0.115 0.000 1.970 358 L HA -0.211 4.129 4.340 0.000 0.000 0.212 358 L C 2.655 179.526 176.870 0.001 0.000 1.071 358 L CA 2.302 57.134 54.840 -0.013 0.000 0.751 358 L CB -1.322 40.669 42.059 -0.115 0.000 0.889 358 L HN 0.452 nan 8.230 nan 0.000 0.432 359 S N -1.040 114.636 115.700 -0.040 0.000 2.383 359 S HA -0.260 4.210 4.470 0.000 0.000 0.229 359 S C 1.988 176.585 174.600 -0.006 0.000 1.030 359 S CA 1.403 59.582 58.200 -0.035 0.000 1.002 359 S CB -0.710 62.458 63.200 -0.053 0.000 0.829 359 S HN 0.544 nan 8.310 nan 0.000 0.467 360 K N 0.966 121.385 120.400 0.032 0.000 2.063 360 K HA -0.062 4.258 4.320 0.000 0.000 0.208 360 K C 2.346 178.985 176.600 0.064 0.000 1.048 360 K CA 1.718 58.039 56.287 0.057 0.000 0.928 360 K CB -0.644 31.917 32.500 0.102 0.000 0.713 360 K HN 0.561 nan 8.250 nan 0.000 0.442 361 V N -1.984 117.987 119.914 0.095 0.000 2.951 361 V HA -0.032 4.088 4.120 0.000 0.000 0.255 361 V C 1.846 177.939 176.094 -0.001 0.000 1.088 361 V CA 0.846 63.183 62.300 0.062 0.000 1.109 361 V CB -0.151 31.719 31.823 0.078 0.000 0.724 361 V HN 0.130 nan 8.190 nan 0.000 0.471 362 M N 0.657 120.250 119.600 -0.013 0.000 2.334 362 M HA 0.144 4.624 4.480 0.000 0.000 0.266 362 M C 1.301 177.550 176.300 -0.084 0.000 1.082 362 M CA 0.797 56.068 55.300 -0.050 0.000 1.141 362 M CB -1.746 30.822 32.600 -0.053 0.000 1.380 362 M HN 0.775 nan 8.290 nan 0.000 0.440 363 N N 1.791 120.444 118.700 -0.079 0.000 2.714 363 N HA -0.148 4.592 4.740 0.000 0.000 0.253 363 N C -0.854 174.555 175.510 -0.169 0.000 1.024 363 N CA -0.337 52.647 53.050 -0.110 0.000 0.726 363 N CB -0.320 38.101 38.487 -0.111 0.000 0.908 363 N HN 0.132 nan 8.380 nan 0.000 0.542 364 I N 1.692 122.175 120.570 -0.145 0.000 2.668 364 I HA -0.029 4.141 4.170 0.000 0.000 0.285 364 I C 0.730 176.743 176.117 -0.174 0.000 1.168 364 I CA 1.243 62.443 61.300 -0.166 0.000 1.424 364 I CB 0.471 38.400 38.000 -0.118 0.000 1.377 364 I HN 0.256 nan 8.210 nan 0.000 0.560 365 E N 5.258 125.319 120.200 -0.231 0.000 2.191 365 E HA 0.397 4.747 4.350 0.000 0.000 0.263 365 E C -1.084 175.481 176.600 -0.059 0.000 0.881 365 E CA -0.676 55.628 56.400 -0.161 0.000 0.757 365 E CB 2.626 32.181 29.700 -0.242 0.000 1.147 365 E HN 0.272 nan 8.360 nan 0.000 0.414 366 V N 5.557 125.454 119.914 -0.027 0.000 2.406 366 V HA 0.353 4.473 4.120 0.000 0.000 0.272 366 V C 0.277 176.384 176.094 0.021 0.000 1.043 366 V CA -0.235 62.059 62.300 -0.009 0.000 0.915 366 V CB 0.094 31.900 31.823 -0.028 0.000 0.988 366 V HN 0.512 nan 8.190 nan 0.000 0.466 367 I N 2.037 122.624 120.570 0.029 0.000 3.108 367 I HA 0.843 5.013 4.170 0.000 0.000 0.312 367 I C 0.353 176.461 176.117 -0.015 0.000 1.095 367 I CA -0.670 60.642 61.300 0.021 0.000 1.000 367 I CB 2.434 40.456 38.000 0.037 0.000 1.229 367 I HN 0.568 nan 8.210 nan 0.000 0.454 368 T N -0.111 114.429 114.554 -0.023 0.000 2.824 368 T HA 0.413 4.763 4.350 0.000 0.000 0.277 368 T C 0.983 175.655 174.700 -0.047 0.000 0.975 368 T CA -0.676 61.400 62.100 -0.040 0.000 0.966 368 T CB 1.352 70.199 68.868 -0.035 0.000 1.054 368 T HN 0.686 nan 8.240 nan 0.000 0.533 369 L N 0.153 121.340 121.223 -0.060 0.000 2.042 369 L HA -0.087 4.253 4.340 0.000 0.000 0.210 369 L C 2.392 179.243 176.870 -0.032 0.000 1.076 369 L CA 1.522 56.331 54.840 -0.051 0.000 0.749 369 L CB -0.465 41.554 42.059 -0.068 0.000 0.893 369 L HN 0.711 nan 8.230 nan 0.000 0.432 370 D N -0.578 119.804 120.400 -0.030 0.000 2.218 370 D HA -0.186 4.454 4.640 0.000 0.000 0.204 370 D C 2.083 178.369 176.300 -0.022 0.000 0.976 370 D CA 1.014 55.002 54.000 -0.021 0.000 0.853 370 D CB -0.021 40.769 40.800 -0.018 0.000 0.939 370 D HN 0.450 nan 8.370 nan 0.000 0.481 371 Q N -0.164 119.618 119.800 -0.030 0.000 2.451 371 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 371 Q C 2.001 177.958 176.000 -0.070 0.000 0.947 371 Q CA 0.305 56.082 55.803 -0.043 0.000 0.937 371 Q CB 0.292 29.008 28.738 -0.037 0.000 1.025 371 Q HN 0.168 nan 8.270 nan 0.000 0.511 372 A N 2.136 124.929 122.820 -0.044 0.000 1.865 372 A HA -0.146 4.174 4.320 0.000 0.000 0.217 372 A C -0.468 177.147 177.584 0.052 0.000 1.191 372 A CA 1.277 53.306 52.037 -0.013 0.000 0.623 372 A CB -1.449 17.578 19.000 0.046 0.000 0.826 372 A HN 0.235 nan 8.150 nan 0.000 0.444 373 P HA -0.092 nan 4.420 nan 0.000 0.220 373 P C 0.439 177.743 177.300 0.007 0.000 1.148 373 P CA 1.313 64.428 63.100 0.024 0.000 0.803 373 P CB -0.072 31.636 31.700 0.014 0.000 0.782 374 D N -0.923 119.450 120.400 -0.044 0.000 2.178 374 D HA -0.059 4.581 4.640 0.000 0.000 0.202 374 D C 2.234 178.396 176.300 -0.230 0.000 0.974 374 D CA 1.398 55.348 54.000 -0.082 0.000 0.841 374 D CB -0.927 39.834 40.800 -0.065 0.000 0.953 374 D HN 0.123 nan 8.370 nan 0.000 0.478 375 G N -0.096 108.463 108.800 -0.402 0.000 2.433 375 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 375 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 375 G C 1.435 175.863 174.900 -0.786 0.000 1.186 375 G CA 0.464 44.946 45.100 -1.031 0.000 0.779 375 G HN 0.253 nan 8.290 nan 0.000 0.543 376 Y N 1.414 121.391 120.300 -0.539 0.000 2.193 376 Y HA -0.128 4.422 4.550 0.000 0.000 0.285 376 Y C 3.164 178.788 175.900 -0.459 0.000 1.166 376 Y CA 1.310 59.080 58.100 -0.550 0.000 1.181 376 Y CB -0.239 37.712 38.460 -0.849 0.000 0.976 376 Y HN 0.282 nan 8.280 nan 0.000 0.520 377 A N -0.127 122.628 122.820 -0.109 0.000 1.872 377 A HA -0.163 4.157 4.320 0.000 0.000 0.214 377 A C 2.178 179.796 177.584 0.056 0.000 1.187 377 A CA 1.597 53.667 52.037 0.056 0.000 0.614 377 A CB -0.427 18.633 19.000 0.099 0.000 0.826 377 A HN 0.373 nan 8.150 nan 0.000 0.442 378 K N -1.580 118.828 120.400 0.013 0.000 2.057 378 K HA -0.104 4.216 4.320 0.000 0.000 0.207 378 K C 1.784 178.514 176.600 0.217 0.000 1.049 378 K CA 1.451 57.804 56.287 0.111 0.000 0.931 378 K CB -0.321 32.276 32.500 0.161 0.000 0.714 378 K HN 0.454 nan 8.250 nan 0.000 0.440 379 F N 2.564 122.538 119.950 0.039 0.000 2.146 379 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 379 F C 1.874 177.678 175.800 0.007 0.000 1.096 379 F CA 1.582 59.629 58.000 0.078 0.000 1.275 379 F CB -0.425 38.572 39.000 -0.004 0.000 1.008 379 F HN 0.045 nan 8.300 nan 0.000 0.480 380 D N -0.128 120.280 120.400 0.013 0.000 2.218 380 D HA -0.161 4.479 4.640 0.000 0.000 0.204 380 D C 1.509 177.801 176.300 -0.013 0.000 0.976 380 D CA 1.180 55.182 54.000 0.003 0.000 0.853 380 D CB -0.142 40.789 40.800 0.219 0.000 0.939 380 D HN 0.248 nan 8.370 nan 0.000 0.481 381 K N -1.056 119.351 120.400 0.012 0.000 2.410 381 K HA 0.278 4.598 4.320 0.000 0.000 0.200 381 K C 0.802 177.383 176.600 -0.032 0.000 1.023 381 K CA 0.475 56.765 56.287 0.006 0.000 1.149 381 K CB 0.844 33.369 32.500 0.040 0.000 0.859 381 K HN 0.196 nan 8.250 nan 0.000 0.514 382 G N 1.843 110.588 108.800 -0.091 0.000 2.134 382 G HA2 -0.252 3.708 3.960 0.000 0.000 0.209 382 G HA3 -0.252 3.708 3.960 0.000 0.000 0.209 382 G C 0.061 174.929 174.900 -0.053 0.000 0.993 382 G CA 0.214 45.242 45.100 -0.121 0.000 0.669 382 G HN 0.294 nan 8.290 nan 0.000 0.519 383 S N 1.048 116.772 115.700 0.040 0.000 2.552 383 S HA 0.382 4.852 4.470 0.000 0.000 0.289 383 S C -0.061 174.588 174.600 0.082 0.000 1.304 383 S CA 0.120 58.391 58.200 0.119 0.000 1.063 383 S CB 1.031 64.413 63.200 0.303 0.000 0.848 383 S HN 0.251 nan 8.310 nan 0.000 0.499 384 P HA 0.196 nan 4.420 nan 0.000 0.249 384 P C -0.034 177.214 177.300 -0.085 0.000 1.229 384 P CA 0.060 63.146 63.100 -0.023 0.000 0.788 384 P CB -0.247 31.433 31.700 -0.034 0.000 1.072 385 A N 0.721 123.430 122.820 -0.185 0.000 2.340 385 A HA 0.424 4.744 4.320 0.000 0.000 0.268 385 A C 0.193 177.480 177.584 -0.495 0.000 1.100 385 A CA -0.291 51.466 52.037 -0.467 0.000 0.803 385 A CB 0.274 18.707 19.000 -0.946 0.000 1.043 385 A HN -0.104 nan 8.150 nan 0.000 0.488 386 K N 2.032 122.149 120.400 -0.470 0.000 2.292 386 K HA 0.476 4.796 4.320 0.000 0.000 0.270 386 K C -1.654 174.649 176.600 -0.495 0.000 1.062 386 K CA -0.182 55.847 56.287 -0.429 0.000 0.916 386 K CB -0.320 32.035 32.500 -0.242 0.000 1.166 386 K HN 0.399 nan 8.250 nan 0.000 0.458 387 F N 3.798 123.522 119.950 -0.377 0.000 2.445 387 F HA 0.274 4.801 4.527 0.000 0.000 0.359 387 F C 0.110 175.744 175.800 -0.278 0.000 1.101 387 F CA -0.511 57.302 58.000 -0.313 0.000 1.177 387 F CB 1.006 39.781 39.000 -0.375 0.000 1.110 387 F HN 0.072 nan 8.300 nan 0.000 0.522 388 V N 5.987 125.882 119.914 -0.031 0.000 2.378 388 V HA 0.337 4.457 4.120 0.000 0.000 0.288 388 V C 0.093 176.162 176.094 -0.040 0.000 1.016 388 V CA -0.826 61.434 62.300 -0.066 0.000 0.840 388 V CB 1.373 33.147 31.823 -0.082 0.000 0.994 388 V HN 0.510 nan 8.190 nan 0.000 0.431 389 I N 3.954 124.489 120.570 -0.059 0.000 2.441 389 I HA 0.293 4.463 4.170 0.000 0.000 0.287 389 I C -0.012 176.067 176.117 -0.063 0.000 1.049 389 I CA 0.131 61.397 61.300 -0.056 0.000 1.381 389 I CB 0.892 38.852 38.000 -0.065 0.000 1.409 389 I HN 0.526 nan 8.210 nan 0.000 0.523 390 D N 8.529 128.893 120.400 -0.059 0.000 2.462 390 D HA 0.303 4.943 4.640 0.000 0.000 0.249 390 D C -1.877 174.367 176.300 -0.093 0.000 1.117 390 D CA -2.206 51.758 54.000 -0.059 0.000 0.900 390 D CB 1.417 42.194 40.800 -0.039 0.000 1.039 390 D HN 0.147 nan 8.370 nan 0.000 0.516 391 P HA -0.032 nan 4.420 nan 0.000 0.221 391 P C 0.440 177.450 177.300 -0.483 0.000 1.150 391 P CA 0.924 63.824 63.100 -0.333 0.000 0.800 391 P CB 0.255 31.687 31.700 -0.446 0.000 0.787 392 H N -2.371 116.659 119.070 -0.067 0.000 2.662 392 H HA 0.347 4.903 4.556 0.000 0.000 0.268 392 H C 1.010 176.316 175.328 -0.038 0.000 1.152 392 H CA 0.417 56.432 56.048 -0.054 0.000 1.072 392 H CB 0.187 29.903 29.762 -0.077 0.000 1.660 392 H HN 0.082 nan 8.280 nan 0.000 0.584 393 G N 1.993 110.810 108.800 0.029 0.000 2.273 393 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 393 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 393 G C 0.986 175.896 174.900 0.017 0.000 1.047 393 G CA 0.587 45.695 45.100 0.014 0.000 0.869 393 G HN 0.377 nan 8.290 nan 0.000 0.502 394 M N -0.993 118.620 119.600 0.022 0.000 2.541 394 M HA 0.263 4.743 4.480 0.000 0.000 0.252 394 M C 2.349 178.641 176.300 -0.013 0.000 1.125 394 M CA 0.724 56.029 55.300 0.008 0.000 1.091 394 M CB -0.004 32.604 32.600 0.014 0.000 1.420 394 M HN 0.420 nan 8.290 nan 0.000 0.486 395 L N 0.407 121.619 121.223 -0.018 0.000 2.189 395 L HA 0.007 4.347 4.340 0.000 0.000 0.199 395 L C 1.195 178.046 176.870 -0.031 0.000 1.074 395 L CA 0.259 55.080 54.840 -0.031 0.000 0.783 395 L CB -0.567 41.470 42.059 -0.037 0.000 0.955 395 L HN 0.324 nan 8.230 nan 0.000 0.460 396 K N 0.615 121.000 120.400 -0.025 0.000 3.010 396 K HA -0.313 4.007 4.320 0.000 0.000 0.255 396 K C 0.427 177.010 176.600 -0.028 0.000 0.929 396 K CA 1.146 57.419 56.287 -0.023 0.000 0.687 396 K CB -2.082 30.407 32.500 -0.018 0.000 1.304 396 K HN 0.467 nan 8.250 nan 0.000 0.479 397 N N 1.808 120.488 118.700 -0.034 0.000 2.255 397 N HA -0.079 4.661 4.740 0.000 0.000 0.192 397 N C 0.193 175.681 175.510 -0.036 0.000 1.049 397 N CA 1.568 54.594 53.050 -0.039 0.000 0.886 397 N CB 0.053 38.510 38.487 -0.049 0.000 1.064 397 N HN 0.569 nan 8.380 nan 0.000 0.457 398 K N 0.000 120.378 120.400 -0.037 0.000 2.780 398 K HA 0.000 4.320 4.320 0.000 0.000 0.191 398 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 398 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543