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 1tyz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 N N 1.297 120.038 118.700 0.068 0.000 2.640 2 N HA 0.373 5.113 4.740 -0.000 0.000 0.262 2 N C -0.297 175.302 175.510 0.148 0.000 1.174 2 N CA -0.818 52.276 53.050 0.072 0.000 0.791 2 N CB 1.884 40.392 38.487 0.035 0.000 1.279 2 N HN 0.704 nan 8.380 nan 0.000 0.535 3 L N 2.640 123.950 121.223 0.145 0.000 2.141 3 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 3 L C 2.207 179.259 176.870 0.304 0.000 1.094 3 L CA 1.794 56.769 54.840 0.224 0.000 0.763 3 L CB -0.404 41.701 42.059 0.077 0.000 0.908 3 L HN 0.565 nan 8.230 nan 0.000 0.437 4 Q N -0.466 119.431 119.800 0.163 0.000 2.376 4 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 4 Q C 2.250 178.286 176.000 0.060 0.000 0.986 4 Q CA 1.548 57.421 55.803 0.117 0.000 0.886 4 Q CB -0.653 28.117 28.738 0.054 0.000 0.927 4 Q HN 0.695 nan 8.270 nan 0.000 0.457 5 R N 1.117 121.603 120.500 -0.023 0.000 2.148 5 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 5 R C 0.450 176.522 176.300 -0.379 0.000 1.103 5 R CA 1.092 57.018 56.100 -0.290 0.000 0.983 5 R CB -0.921 29.046 30.300 -0.554 0.000 0.874 5 R HN 0.154 nan 8.270 nan 0.000 0.451 6 F N 0.743 120.766 119.950 0.123 0.000 2.408 6 F HA 0.472 4.999 4.527 -0.000 0.000 0.344 6 F C -1.981 173.944 175.800 0.208 0.000 1.112 6 F CA -3.269 54.844 58.000 0.188 0.000 1.096 6 F CB 1.507 40.657 39.000 0.250 0.000 1.129 6 F HN -0.054 nan 8.300 nan 0.000 0.486 7 P HA 0.156 nan 4.420 nan 0.000 0.269 7 P C -0.866 176.417 177.300 -0.028 0.000 1.209 7 P CA -0.424 62.740 63.100 0.106 0.000 0.776 7 P CB 0.652 32.407 31.700 0.092 0.000 0.876 8 R N 2.501 122.887 120.500 -0.189 0.000 2.502 8 R HA 0.341 4.681 4.340 -0.000 0.000 0.300 8 R C -1.567 174.601 176.300 -0.221 0.000 0.984 8 R CA -0.797 55.023 56.100 -0.466 0.000 0.882 8 R CB 0.658 30.586 30.300 -0.619 0.000 1.180 8 R HN 0.420 nan 8.270 nan 0.000 0.444 9 Y N 6.186 126.337 120.300 -0.247 0.000 2.350 9 Y HA 0.355 4.905 4.550 -0.000 0.000 0.340 9 Y C -2.087 173.729 175.900 -0.141 0.000 1.006 9 Y CA -2.193 55.820 58.100 -0.145 0.000 1.166 9 Y CB 1.360 39.755 38.460 -0.108 0.000 1.168 9 Y HN 0.526 nan 8.280 nan 0.000 0.502 10 P HA 0.071 nan 4.420 nan 0.000 0.264 10 P C -0.263 176.994 177.300 -0.071 0.000 1.229 10 P CA 0.814 63.786 63.100 -0.213 0.000 0.780 10 P CB 0.364 31.913 31.700 -0.252 0.000 0.808 11 L N 1.870 123.059 121.223 -0.056 0.000 3.086 11 L HA 0.180 4.520 4.340 -0.000 0.000 0.274 11 L C 1.044 177.778 176.870 -0.228 0.000 1.184 11 L CA 0.098 54.884 54.840 -0.091 0.000 1.002 11 L CB 0.455 42.496 42.059 -0.031 0.000 1.383 11 L HN 0.351 nan 8.230 nan 0.000 0.582 12 T N -4.662 109.762 114.554 -0.218 0.000 2.927 12 T HA 0.411 4.761 4.350 -0.000 0.000 0.286 12 T C 0.574 175.115 174.700 -0.265 0.000 1.040 12 T CA -0.479 61.436 62.100 -0.308 0.000 1.010 12 T CB 1.154 69.925 68.868 -0.161 0.000 1.177 12 T HN -0.146 nan 8.240 nan 0.000 0.546 13 F N 1.066 120.992 119.950 -0.039 0.000 2.367 13 F HA 0.469 4.996 4.527 -0.000 0.000 0.298 13 F C 1.925 177.703 175.800 -0.037 0.000 1.094 13 F CA 0.873 58.850 58.000 -0.037 0.000 1.409 13 F CB -0.595 38.389 39.000 -0.026 0.000 1.064 13 F HN 1.194 nan 8.300 nan 0.000 0.528 14 G N -1.363 107.508 108.800 0.117 0.000 2.320 14 G HA2 0.132 4.092 3.960 -0.000 0.000 0.274 14 G HA3 0.132 4.092 3.960 -0.000 0.000 0.274 14 G C -2.883 172.039 174.900 0.038 0.000 1.324 14 G CA -1.253 43.878 45.100 0.052 0.000 0.957 14 G HN -0.221 nan 8.290 nan 0.000 0.481 15 P HA 0.299 nan 4.420 nan 0.000 0.262 15 P C 0.526 177.839 177.300 0.020 0.000 1.182 15 P CA 0.538 63.633 63.100 -0.007 0.000 0.761 15 P CB 0.410 32.095 31.700 -0.024 0.000 0.795 16 T N 1.967 116.530 114.554 0.015 0.000 2.897 16 T HA 0.378 4.728 4.350 -0.000 0.000 0.294 16 T C -2.180 172.542 174.700 0.037 0.000 1.004 16 T CA -1.880 60.252 62.100 0.052 0.000 1.106 16 T CB 0.364 69.280 68.868 0.079 0.000 0.949 16 T HN 0.208 nan 8.240 nan 0.000 0.520 17 P HA 0.391 nan 4.420 nan 0.000 0.274 17 P C -0.701 176.645 177.300 0.077 0.000 1.237 17 P CA -0.619 62.516 63.100 0.058 0.000 0.793 17 P CB 0.838 32.575 31.700 0.062 0.000 0.977 18 I N 1.827 122.454 120.570 0.095 0.000 2.378 18 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 18 I C 0.466 176.707 176.117 0.207 0.000 0.992 18 I CA -0.481 60.904 61.300 0.142 0.000 1.154 18 I CB 1.404 39.491 38.000 0.145 0.000 1.315 18 I HN 0.248 nan 8.210 nan 0.000 0.448 19 Q N 7.635 127.566 119.800 0.218 0.000 2.345 19 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 19 Q C -2.550 173.578 176.000 0.215 0.000 1.054 19 Q CA -1.919 54.002 55.803 0.197 0.000 0.835 19 Q CB 2.444 31.256 28.738 0.124 0.000 1.339 19 Q HN 0.329 nan 8.270 nan 0.000 0.447 20 P HA 0.185 nan 4.420 nan 0.000 0.282 20 P C -0.772 176.464 177.300 -0.108 0.000 1.249 20 P CA -0.282 62.743 63.100 -0.124 0.000 0.806 20 P CB 0.974 32.602 31.700 -0.120 0.000 0.984 21 L N 2.225 123.341 121.223 -0.180 0.000 2.843 21 L HA 0.300 4.640 4.340 -0.000 0.000 0.234 21 L C 1.756 178.561 176.870 -0.110 0.000 1.264 21 L CA -0.474 54.305 54.840 -0.100 0.000 1.052 21 L CB 0.203 42.213 42.059 -0.081 0.000 1.372 21 L HN 0.368 nan 8.230 nan 0.000 0.466 22 A N 0.958 123.722 122.820 -0.094 0.000 1.933 22 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 22 A C 2.399 179.965 177.584 -0.029 0.000 1.175 22 A CA 1.329 53.329 52.037 -0.061 0.000 0.628 22 A CB -0.141 18.835 19.000 -0.039 0.000 0.814 22 A HN 0.586 nan 8.150 nan 0.000 0.444 23 R N -1.196 119.289 120.500 -0.025 0.000 2.062 23 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 23 R C 2.128 178.432 176.300 0.007 0.000 1.128 23 R CA 1.355 57.451 56.100 -0.006 0.000 0.960 23 R CB -0.740 29.550 30.300 -0.016 0.000 0.855 23 R HN 0.476 nan 8.270 nan 0.000 0.432 24 L N 1.206 122.412 121.223 -0.027 0.000 2.083 24 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 24 L C 2.044 178.925 176.870 0.020 0.000 1.083 24 L CA 1.747 56.573 54.840 -0.023 0.000 0.752 24 L CB -0.425 41.590 42.059 -0.073 0.000 0.899 24 L HN -0.004 nan 8.230 nan 0.000 0.433 25 S N -0.307 115.382 115.700 -0.018 0.000 2.356 25 S HA -0.253 4.217 4.470 -0.000 0.000 0.223 25 S C 1.966 176.560 174.600 -0.010 0.000 1.032 25 S CA 1.729 59.911 58.200 -0.031 0.000 1.005 25 S CB -0.360 62.801 63.200 -0.064 0.000 0.867 25 S HN 0.494 nan 8.310 nan 0.000 0.449 26 K N 0.407 120.811 120.400 0.006 0.000 2.057 26 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 26 K C 2.102 178.718 176.600 0.027 0.000 1.049 26 K CA 1.662 57.956 56.287 0.010 0.000 0.931 26 K CB -0.234 32.276 32.500 0.017 0.000 0.714 26 K HN 0.474 nan 8.250 nan 0.000 0.440 27 H N 0.127 119.177 119.070 -0.032 0.000 2.387 27 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 27 H C 1.331 176.644 175.328 -0.025 0.000 1.090 27 H CA 1.667 57.699 56.048 -0.027 0.000 1.332 27 H CB 0.091 29.836 29.762 -0.029 0.000 1.386 27 H HN 0.158 nan 8.280 nan 0.000 0.516 28 L N -0.736 120.526 121.223 0.065 0.000 2.627 28 L HA 0.214 4.554 4.340 -0.000 0.000 0.232 28 L C 1.509 178.360 176.870 -0.032 0.000 1.150 28 L CA 0.559 55.411 54.840 0.020 0.000 0.917 28 L CB 0.388 42.485 42.059 0.063 0.000 1.104 28 L HN 0.691 nan 8.230 nan 0.000 0.445 29 G N -1.251 107.516 108.800 -0.055 0.000 2.284 29 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.201 29 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.201 29 G C 0.920 175.789 174.900 -0.053 0.000 0.998 29 G CA -0.305 44.763 45.100 -0.053 0.000 0.651 29 G HN 0.445 nan 8.290 nan 0.000 0.489 30 G N 0.036 108.798 108.800 -0.062 0.000 2.168 30 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 30 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 30 G C 0.927 175.737 174.900 -0.149 0.000 0.977 30 G CA 1.683 46.730 45.100 -0.088 0.000 0.659 30 G HN 0.925 nan 8.290 nan 0.000 0.533 31 K N -0.953 119.368 120.400 -0.131 0.000 2.379 31 K HA 0.387 4.707 4.320 -0.000 0.000 0.194 31 K C 0.407 176.884 176.600 -0.205 0.000 1.031 31 K CA 0.671 56.879 56.287 -0.131 0.000 1.037 31 K CB 0.939 33.408 32.500 -0.050 0.000 0.824 31 K HN 0.289 nan 8.250 nan 0.000 0.516 32 V N 2.384 122.147 119.914 -0.251 0.000 2.525 32 V HA 0.130 4.250 4.120 -0.000 0.000 0.299 32 V C -0.804 175.104 176.094 -0.311 0.000 1.034 32 V CA -1.040 61.121 62.300 -0.232 0.000 0.863 32 V CB 1.503 33.295 31.823 -0.053 0.000 0.999 32 V HN 0.219 nan 8.190 nan 0.000 0.423 33 H N 5.589 124.668 119.070 0.015 0.000 2.864 33 H HA 0.429 4.985 4.556 -0.000 0.000 0.281 33 H C -0.447 174.910 175.328 0.048 0.000 1.093 33 H CA -0.052 56.000 56.048 0.007 0.000 1.453 33 H CB 0.951 30.771 29.762 0.097 0.000 1.462 33 H HN 0.419 nan 8.280 nan 0.000 0.480 34 L N 4.437 125.644 121.223 -0.027 0.000 2.307 34 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 34 L C -0.539 176.251 176.870 -0.132 0.000 1.051 34 L CA -0.654 54.194 54.840 0.013 0.000 0.804 34 L CB 0.560 42.601 42.059 -0.030 0.000 1.197 34 L HN 0.442 nan 8.230 nan 0.000 0.431 35 Y N 0.933 121.300 120.300 0.112 0.000 2.633 35 Y HA 0.787 5.337 4.550 -0.000 0.000 0.339 35 Y C -0.038 175.930 175.900 0.113 0.000 1.045 35 Y CA -1.127 57.048 58.100 0.125 0.000 1.098 35 Y CB 2.093 40.653 38.460 0.166 0.000 1.296 35 Y HN 0.531 nan 8.280 nan 0.000 0.494 36 A N 1.478 124.470 122.820 0.287 0.000 2.398 36 A HA 0.659 4.979 4.320 -0.000 0.000 0.301 36 A C -1.349 176.366 177.584 0.219 0.000 1.041 36 A CA -0.941 51.269 52.037 0.288 0.000 0.711 36 A CB 1.323 20.502 19.000 0.298 0.000 1.240 36 A HN 0.659 nan 8.150 nan 0.000 0.420 37 K N 2.126 122.648 120.400 0.203 0.000 2.240 37 K HA 0.358 4.678 4.320 -0.000 0.000 0.271 37 K C -0.480 176.249 176.600 0.215 0.000 1.018 37 K CA -0.671 55.714 56.287 0.163 0.000 0.874 37 K CB 0.575 33.164 32.500 0.148 0.000 1.098 37 K HN 0.602 nan 8.250 nan 0.000 0.458 38 R N 4.056 124.653 120.500 0.162 0.000 3.268 38 R HA 0.037 4.377 4.340 -0.000 0.000 0.217 38 R C 0.110 176.487 176.300 0.128 0.000 1.568 38 R CA -0.114 56.063 56.100 0.128 0.000 1.322 38 R CB 0.244 30.591 30.300 0.079 0.000 1.280 38 R HN 0.703 nan 8.270 nan 0.000 0.667 39 E N 1.260 121.569 120.200 0.181 0.000 2.208 39 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 39 E C 1.063 177.730 176.600 0.112 0.000 0.988 39 E CA 0.929 57.442 56.400 0.189 0.000 0.828 39 E CB 0.199 30.072 29.700 0.288 0.000 0.763 39 E HN 0.538 nan 8.360 nan 0.000 0.478 40 D N -0.299 120.122 120.400 0.035 0.000 2.351 40 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 40 D C 0.779 177.087 176.300 0.013 0.000 0.968 40 D CA 0.389 54.362 54.000 -0.044 0.000 0.899 40 D CB -0.328 40.240 40.800 -0.386 0.000 0.907 40 D HN 0.064 nan 8.370 nan 0.000 0.514 41 C N 1.848 121.180 119.300 0.052 0.000 2.741 41 C HA 0.214 4.674 4.460 -0.000 0.000 0.267 41 C C 1.564 176.666 174.990 0.187 0.000 1.549 41 C CA -0.675 58.419 59.018 0.128 0.000 1.772 41 C CB -1.219 26.585 27.740 0.107 0.000 2.962 41 C HN 0.373 nan 8.230 nan 0.000 0.514 42 N N 0.410 119.173 118.700 0.105 0.000 2.412 42 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 42 N C 0.145 175.514 175.510 -0.235 0.000 1.101 42 N CA 0.565 53.642 53.050 0.044 0.000 0.881 42 N CB 0.244 38.742 38.487 0.019 0.000 0.969 42 N HN 0.406 nan 8.380 nan 0.000 0.459 43 S N -2.446 113.058 115.700 -0.327 0.000 2.570 43 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 43 S C 0.415 174.673 174.600 -0.569 0.000 1.149 43 S CA -0.382 57.337 58.200 -0.801 0.000 0.837 43 S CB 1.112 64.058 63.200 -0.425 0.000 1.124 43 S HN 0.171 nan 8.310 nan 0.000 0.465 44 G N 1.379 109.772 108.800 -0.679 0.000 2.880 44 G HA2 0.205 4.165 3.960 -0.000 0.000 0.209 44 G HA3 0.205 4.165 3.960 -0.000 0.000 0.209 44 G C 0.136 174.932 174.900 -0.174 0.000 1.157 44 G CA 0.031 45.078 45.100 -0.089 0.000 0.779 44 G HN 0.589 nan 8.290 nan 0.000 0.539 45 L N 1.429 122.506 121.223 -0.244 0.000 2.356 45 L HA 0.436 4.776 4.340 -0.000 0.000 0.282 45 L C 1.137 177.911 176.870 -0.161 0.000 1.132 45 L CA -0.272 54.454 54.840 -0.189 0.000 0.923 45 L CB 0.569 42.512 42.059 -0.192 0.000 1.278 45 L HN 0.175 nan 8.230 nan 0.000 0.436 46 A N 3.278 125.960 122.820 -0.230 0.000 2.596 46 A HA -0.264 4.056 4.320 -0.000 0.000 0.300 46 A C 0.813 178.295 177.584 -0.170 0.000 1.495 46 A CA 1.183 53.041 52.037 -0.299 0.000 0.769 46 A CB -1.857 17.091 19.000 -0.085 0.000 1.047 46 A HN 0.870 nan 8.150 nan 0.000 0.436 47 F N -4.253 115.699 119.950 0.003 0.000 2.502 47 F HA -0.196 4.331 4.527 -0.000 0.000 0.480 47 F C 2.189 177.984 175.800 -0.009 0.000 0.543 47 F CA 1.631 59.636 58.000 0.009 0.000 1.350 47 F CB -1.770 37.241 39.000 0.019 0.000 1.999 47 F HN 2.227 nan 8.300 nan 0.000 0.267 48 G N -0.085 108.772 108.800 0.095 0.000 2.614 48 G HA2 0.290 4.250 3.960 -0.000 0.000 0.303 48 G HA3 0.290 4.250 3.960 -0.000 0.000 0.303 48 G C 1.304 176.254 174.900 0.083 0.000 1.270 48 G CA 1.502 46.626 45.100 0.040 0.000 0.988 48 G HN 2.300 nan 8.290 nan 0.000 0.551 49 G N -1.830 107.013 108.800 0.071 0.000 2.343 49 G HA2 0.354 4.314 3.960 -0.000 0.000 0.562 49 G HA3 0.354 4.314 3.960 -0.000 0.000 0.562 49 G C 0.686 175.658 174.900 0.119 0.000 1.269 49 G CA 0.800 45.956 45.100 0.094 0.000 1.011 49 G HN 2.171 nan 8.290 nan 0.000 0.498 50 N N 0.264 119.056 118.700 0.153 0.000 2.137 50 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 50 N C 1.660 177.321 175.510 0.251 0.000 1.017 50 N CA 2.113 55.332 53.050 0.283 0.000 0.859 50 N CB -0.319 38.246 38.487 0.130 0.000 1.002 50 N HN 0.520 nan 8.380 nan 0.000 0.428 51 K N 0.178 120.646 120.400 0.113 0.000 2.147 51 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 51 K C 1.910 178.564 176.600 0.090 0.000 1.049 51 K CA 1.204 57.545 56.287 0.090 0.000 0.936 51 K CB -0.866 31.658 32.500 0.039 0.000 0.722 51 K HN 0.361 nan 8.250 nan 0.000 0.446 52 T N 0.978 115.574 114.554 0.070 0.000 2.867 52 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 52 T C 1.908 176.625 174.700 0.028 0.000 1.057 52 T CA 0.950 63.067 62.100 0.029 0.000 1.136 52 T CB 0.002 68.863 68.868 -0.012 0.000 0.874 52 T HN 0.290 nan 8.240 nan 0.000 0.466 53 R N 1.110 121.640 120.500 0.051 0.000 2.115 53 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 53 R C 2.167 178.502 176.300 0.058 0.000 1.111 53 R CA 1.141 57.234 56.100 -0.010 0.000 0.976 53 R CB 0.018 30.216 30.300 -0.169 0.000 0.870 53 R HN 0.303 nan 8.270 nan 0.000 0.445 54 K N 0.422 120.904 120.400 0.136 0.000 2.025 54 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 54 K C 2.083 178.763 176.600 0.133 0.000 1.049 54 K CA 1.331 57.718 56.287 0.166 0.000 0.933 54 K CB -0.183 32.416 32.500 0.165 0.000 0.714 54 K HN 0.193 nan 8.250 nan 0.000 0.438 55 L N 1.450 122.721 121.223 0.081 0.000 2.261 55 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 55 L C 2.079 178.967 176.870 0.031 0.000 1.114 55 L CA 1.061 55.929 54.840 0.047 0.000 0.777 55 L CB -0.444 41.629 42.059 0.023 0.000 0.910 55 L HN 0.255 nan 8.230 nan 0.000 0.440 56 E N -0.614 119.600 120.200 0.024 0.000 2.153 56 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 56 E C 1.798 178.305 176.600 -0.155 0.000 0.988 56 E CA 1.311 57.675 56.400 -0.060 0.000 0.811 56 E CB -0.071 29.537 29.700 -0.155 0.000 0.746 56 E HN 0.555 nan 8.360 nan 0.000 0.466 57 Y N -0.355 119.964 120.300 0.032 0.000 2.517 57 Y HA -0.025 4.525 4.550 -0.000 0.000 0.281 57 Y C 1.797 177.725 175.900 0.047 0.000 1.125 57 Y CA 0.256 58.383 58.100 0.045 0.000 1.283 57 Y CB 0.299 38.766 38.460 0.012 0.000 1.042 57 Y HN -0.012 nan 8.280 nan 0.000 0.547 58 L N -1.079 120.215 121.223 0.118 0.000 2.168 58 L HA -0.100 4.240 4.340 -0.000 0.000 0.203 58 L C 2.065 178.862 176.870 -0.121 0.000 1.078 58 L CA 0.752 55.627 54.840 0.059 0.000 0.780 58 L CB -0.660 41.427 42.059 0.047 0.000 0.939 58 L HN 0.112 nan 8.230 nan 0.000 0.451 59 I N 0.417 120.897 120.570 -0.150 0.000 2.185 59 I HA -0.236 3.934 4.170 -0.000 0.000 0.246 59 I C -0.118 175.842 176.117 -0.262 0.000 1.088 59 I CA 1.888 63.014 61.300 -0.290 0.000 1.347 59 I CB -2.369 35.428 38.000 -0.340 0.000 1.041 59 I HN 0.182 nan 8.210 nan 0.000 0.415 60 P HA -0.209 nan 4.420 nan 0.000 0.215 60 P C 1.755 179.020 177.300 -0.058 0.000 1.157 60 P CA 1.636 64.727 63.100 -0.014 0.000 0.874 60 P CB -0.008 31.731 31.700 0.064 0.000 0.790 61 E N -0.522 119.641 120.200 -0.062 0.000 2.051 61 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 61 E C 1.968 178.450 176.600 -0.196 0.000 0.991 61 E CA 1.206 57.590 56.400 -0.027 0.000 0.799 61 E CB -0.579 29.210 29.700 0.150 0.000 0.748 61 E HN 0.048 nan 8.360 nan 0.000 0.449 62 A N 0.910 123.341 122.820 -0.649 0.000 1.940 62 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 62 A C 2.172 179.592 177.584 -0.273 0.000 1.176 62 A CA 1.214 52.808 52.037 -0.738 0.000 0.631 62 A CB -0.560 17.806 19.000 -1.057 0.000 0.814 62 A HN 0.316 nan 8.150 nan 0.000 0.446 63 L N -1.219 119.866 121.223 -0.229 0.000 2.095 63 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 63 L C 3.124 179.961 176.870 -0.056 0.000 1.080 63 L CA 0.796 55.561 54.840 -0.125 0.000 0.759 63 L CB -0.675 41.316 42.059 -0.114 0.000 0.914 63 L HN 0.427 nan 8.230 nan 0.000 0.439 64 A N -0.124 122.675 122.820 -0.036 0.000 1.859 64 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 64 A C 1.345 178.934 177.584 0.009 0.000 1.198 64 A CA 1.177 53.216 52.037 0.003 0.000 0.629 64 A CB -0.659 18.357 19.000 0.028 0.000 0.830 64 A HN 0.434 nan 8.150 nan 0.000 0.446 65 Q N -1.584 118.227 119.800 0.017 0.000 2.492 65 Q HA 0.359 4.699 4.340 -0.000 0.000 0.238 65 Q C 0.755 176.763 176.000 0.013 0.000 1.045 65 Q CA 0.116 55.941 55.803 0.038 0.000 0.934 65 Q CB 0.200 28.991 28.738 0.089 0.000 1.276 65 Q HN 0.416 nan 8.270 nan 0.000 0.521 66 G N 0.392 109.204 108.800 0.019 0.000 3.562 66 G HA2 0.134 4.094 3.960 -0.000 0.000 0.279 66 G HA3 0.134 4.094 3.960 -0.000 0.000 0.279 66 G C -0.110 174.793 174.900 0.006 0.000 1.314 66 G CA -0.438 44.665 45.100 0.005 0.000 1.189 66 G HN 0.514 nan 8.290 nan 0.000 0.562 67 C N 1.245 120.552 119.300 0.013 0.000 2.657 67 C HA 0.222 4.682 4.460 -0.000 0.000 0.420 67 C C 1.347 176.335 174.990 -0.004 0.000 1.323 67 C CA 0.039 59.074 59.018 0.028 0.000 1.894 67 C CB 0.969 28.758 27.740 0.081 0.000 2.681 67 C HN 0.763 nan 8.230 nan 0.000 0.613 68 D N -0.494 119.909 120.400 0.005 0.000 2.520 68 D HA 0.062 4.702 4.640 -0.000 0.000 0.223 68 D C -0.064 176.233 176.300 -0.004 0.000 1.186 68 D CA 0.136 54.130 54.000 -0.010 0.000 0.821 68 D CB 0.122 40.916 40.800 -0.011 0.000 1.072 68 D HN 0.510 nan 8.370 nan 0.000 0.518 69 T N 1.084 115.646 114.554 0.015 0.000 2.921 69 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 69 T C -0.455 174.276 174.700 0.052 0.000 1.013 69 T CA -0.604 61.507 62.100 0.018 0.000 0.990 69 T CB 1.964 70.835 68.868 0.005 0.000 1.023 69 T HN 0.007 nan 8.240 nan 0.000 0.447 70 L N 3.053 124.309 121.223 0.055 0.000 2.289 70 L HA 0.722 5.062 4.340 -0.000 0.000 0.285 70 L C -0.585 176.334 176.870 0.081 0.000 1.049 70 L CA -1.001 53.901 54.840 0.104 0.000 0.804 70 L CB 1.458 43.573 42.059 0.094 0.000 1.195 70 L HN 0.320 nan 8.230 nan 0.000 0.428 71 V N 2.458 122.426 119.914 0.090 0.000 2.483 71 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 71 V C -0.166 176.070 176.094 0.238 0.000 1.027 71 V CA -0.193 62.149 62.300 0.070 0.000 0.855 71 V CB 1.783 33.545 31.823 -0.100 0.000 0.995 71 V HN 0.866 nan 8.190 nan 0.000 0.424 72 S N 3.986 119.866 115.700 0.300 0.000 2.851 72 S HA 0.868 5.338 4.470 -0.000 0.000 0.313 72 S C -1.294 173.514 174.600 0.348 0.000 1.163 72 S CA -0.544 57.886 58.200 0.383 0.000 0.850 72 S CB 1.850 65.161 63.200 0.184 0.000 1.245 72 S HN 0.716 nan 8.310 nan 0.000 0.558 73 I N -0.213 120.422 120.570 0.108 0.000 2.918 73 I HA 0.754 4.924 4.170 -0.000 0.000 0.301 73 I C -0.666 175.357 176.117 -0.157 0.000 1.312 73 I CA -0.080 61.204 61.300 -0.025 0.000 1.007 73 I CB 1.859 39.782 38.000 -0.128 0.000 1.281 73 I HN 0.890 nan 8.210 nan 0.000 0.440 74 G N 3.097 111.637 108.800 -0.434 0.000 2.349 74 G HA2 0.480 4.440 3.960 -0.000 0.000 0.294 74 G HA3 0.480 4.440 3.960 -0.000 0.000 0.294 74 G C -0.783 173.469 174.900 -1.081 0.000 1.380 74 G CA -0.208 44.471 45.100 -0.701 0.000 0.811 74 G HN 0.954 nan 8.290 nan 0.000 0.519 75 G N -1.204 107.113 108.800 -0.804 0.000 2.683 75 G HA2 0.427 4.387 3.960 -0.000 0.000 0.260 75 G HA3 0.427 4.387 3.960 -0.000 0.000 0.260 75 G C 1.276 176.044 174.900 -0.219 0.000 1.238 75 G CA -0.200 44.619 45.100 -0.469 0.000 0.934 75 G HN 0.649 nan 8.290 nan 0.000 0.534 76 I N -0.661 119.866 120.570 -0.072 0.000 2.226 76 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 76 I C 1.944 177.960 176.117 -0.168 0.000 1.100 76 I CA 1.095 62.338 61.300 -0.096 0.000 1.374 76 I CB 0.001 37.995 38.000 -0.009 0.000 1.057 76 I HN 0.240 nan 8.210 nan 0.000 0.413 77 Q N 1.000 120.707 119.800 -0.155 0.000 2.242 77 Q HA 0.174 4.514 4.340 -0.000 0.000 0.246 77 Q C 0.255 176.293 176.000 0.064 0.000 0.883 77 Q CA -0.057 55.675 55.803 -0.119 0.000 0.984 77 Q CB 0.235 28.873 28.738 -0.165 0.000 1.096 77 Q HN 0.240 nan 8.270 nan 0.000 0.452 78 S N 0.802 116.535 115.700 0.056 0.000 2.552 78 S HA 0.062 4.532 4.470 -0.000 0.000 0.289 78 S C 1.125 175.784 174.600 0.098 0.000 1.304 78 S CA -0.185 58.083 58.200 0.112 0.000 1.063 78 S CB 0.479 63.686 63.200 0.012 0.000 0.848 78 S HN 0.294 nan 8.310 nan 0.000 0.499 79 N N 3.161 121.939 118.700 0.129 0.000 2.290 79 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 79 N C 1.740 177.283 175.510 0.056 0.000 1.016 79 N CA 0.976 54.078 53.050 0.087 0.000 0.871 79 N CB -0.544 37.980 38.487 0.062 0.000 0.987 79 N HN 0.825 nan 8.380 nan 0.000 0.431 80 Q N 1.474 121.300 119.800 0.044 0.000 2.045 80 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 80 Q C 1.876 177.899 176.000 0.038 0.000 0.991 80 Q CA 2.977 58.801 55.803 0.035 0.000 0.851 80 Q CB -0.824 27.935 28.738 0.035 0.000 0.911 80 Q HN 0.456 nan 8.270 nan 0.000 0.418 81 T N -1.604 112.968 114.554 0.030 0.000 2.867 81 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 81 T C 1.852 176.572 174.700 0.032 0.000 1.057 81 T CA 1.098 63.214 62.100 0.027 0.000 1.136 81 T CB -0.386 68.483 68.868 0.002 0.000 0.874 81 T HN 0.321 nan 8.240 nan 0.000 0.466 82 R N 1.399 121.921 120.500 0.038 0.000 2.066 82 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 82 R C 2.431 178.757 176.300 0.043 0.000 1.131 82 R CA 1.700 57.827 56.100 0.046 0.000 0.955 82 R CB -0.496 29.845 30.300 0.068 0.000 0.851 82 R HN 0.578 nan 8.270 nan 0.000 0.432 83 Q N -0.090 119.736 119.800 0.045 0.000 2.124 83 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 83 Q C 2.170 178.184 176.000 0.024 0.000 0.977 83 Q CA 1.626 57.448 55.803 0.031 0.000 0.850 83 Q CB 0.039 28.797 28.738 0.034 0.000 0.901 83 Q HN 0.168 nan 8.270 nan 0.000 0.429 84 V N 0.775 120.709 119.914 0.034 0.000 2.427 84 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 84 V C 2.225 178.338 176.094 0.031 0.000 1.051 84 V CA 1.706 64.029 62.300 0.038 0.000 1.048 84 V CB -0.907 30.951 31.823 0.058 0.000 0.666 84 V HN 0.401 nan 8.190 nan 0.000 0.456 85 A N 0.072 122.910 122.820 0.030 0.000 1.902 85 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 85 A C 2.415 180.010 177.584 0.020 0.000 1.181 85 A CA 2.185 54.237 52.037 0.025 0.000 0.623 85 A CB -0.745 18.270 19.000 0.024 0.000 0.818 85 A HN 0.561 nan 8.150 nan 0.000 0.443 86 A N -0.749 122.079 122.820 0.014 0.000 1.898 86 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 86 A C 2.224 179.820 177.584 0.019 0.000 1.181 86 A CA 1.620 53.660 52.037 0.005 0.000 0.620 86 A CB -0.900 18.087 19.000 -0.021 0.000 0.819 86 A HN 0.368 nan 8.150 nan 0.000 0.442 87 V N 0.015 119.934 119.914 0.009 0.000 2.343 87 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 87 V C 3.059 179.173 176.094 0.032 0.000 1.051 87 V CA 1.932 64.242 62.300 0.017 0.000 1.036 87 V CB -1.236 30.581 31.823 -0.009 0.000 0.654 87 V HN 0.621 nan 8.190 nan 0.000 0.451 88 A N 0.111 122.939 122.820 0.015 0.000 1.865 88 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 88 A C 2.473 180.061 177.584 0.007 0.000 1.191 88 A CA 2.421 54.459 52.037 0.002 0.000 0.623 88 A CB -1.037 17.968 19.000 0.010 0.000 0.826 88 A HN 0.588 nan 8.150 nan 0.000 0.444 89 A N -0.888 121.946 122.820 0.024 0.000 1.873 89 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 89 A C 2.056 179.662 177.584 0.035 0.000 1.193 89 A CA 2.393 54.444 52.037 0.024 0.000 0.629 89 A CB -1.083 17.934 19.000 0.029 0.000 0.826 89 A HN 0.828 nan 8.150 nan 0.000 0.447 90 H N -0.429 118.624 119.070 -0.028 0.000 2.457 90 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 90 H C 1.494 176.808 175.328 -0.023 0.000 1.092 90 H CA 1.778 57.815 56.048 -0.020 0.000 1.309 90 H CB -0.188 29.564 29.762 -0.016 0.000 1.382 90 H HN 0.391 nan 8.280 nan 0.000 0.535 91 L N -1.163 120.013 121.223 -0.078 0.000 2.509 91 L HA 0.189 4.529 4.340 -0.000 0.000 0.222 91 L C 1.566 178.359 176.870 -0.127 0.000 1.123 91 L CA 0.505 55.250 54.840 -0.157 0.000 0.856 91 L CB 0.188 42.149 42.059 -0.164 0.000 0.985 91 L HN 0.612 nan 8.230 nan 0.000 0.456 92 G N 0.389 109.136 108.800 -0.089 0.000 2.137 92 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 92 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 92 G C 0.114 174.984 174.900 -0.050 0.000 1.002 92 G CA -0.043 45.018 45.100 -0.065 0.000 0.702 92 G HN 0.210 nan 8.290 nan 0.000 0.515 93 M N -0.206 119.366 119.600 -0.046 0.000 2.478 93 M HA 0.440 4.920 4.480 -0.000 0.000 0.327 93 M C 0.848 177.138 176.300 -0.016 0.000 1.187 93 M CA -0.606 54.673 55.300 -0.034 0.000 1.022 93 M CB 1.460 34.035 32.600 -0.043 0.000 1.629 93 M HN 0.060 nan 8.290 nan 0.000 0.461 94 K N 0.331 120.725 120.400 -0.010 0.000 2.118 94 K HA 0.470 4.790 4.320 -0.000 0.000 0.240 94 K C -0.804 175.800 176.600 0.006 0.000 1.035 94 K CA -0.458 55.827 56.287 -0.002 0.000 0.899 94 K CB 1.146 33.644 32.500 -0.004 0.000 1.085 94 K HN 0.692 nan 8.250 nan 0.000 0.498 95 C N 0.977 120.283 119.300 0.010 0.000 2.811 95 C HA 0.484 4.944 4.460 -0.000 0.000 0.352 95 C C -1.506 173.496 174.990 0.020 0.000 1.098 95 C CA -0.539 58.492 59.018 0.021 0.000 1.295 95 C CB 0.815 28.570 27.740 0.025 0.000 1.758 95 C HN 0.474 nan 8.230 nan 0.000 0.488 96 V N 6.771 126.701 119.914 0.026 0.000 2.487 96 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 96 V C -0.476 175.650 176.094 0.054 0.000 1.028 96 V CA -0.338 61.977 62.300 0.025 0.000 0.860 96 V CB 1.613 33.437 31.823 0.002 0.000 0.991 96 V HN 0.779 nan 8.190 nan 0.000 0.427 97 L N 5.012 126.266 121.223 0.052 0.000 2.362 97 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 97 L C -0.632 176.275 176.870 0.062 0.000 0.998 97 L CA -0.902 53.977 54.840 0.066 0.000 0.820 97 L CB 2.226 44.305 42.059 0.033 0.000 1.270 97 L HN 0.338 nan 8.230 nan 0.000 0.415 98 V N 3.330 123.304 119.914 0.099 0.000 2.318 98 V HA 0.275 4.395 4.120 -0.000 0.000 0.271 98 V C -0.190 175.882 176.094 -0.037 0.000 1.030 98 V CA -0.583 61.768 62.300 0.085 0.000 0.844 98 V CB 0.933 32.893 31.823 0.228 0.000 1.015 98 V HN 0.688 nan 8.190 nan 0.000 0.460 99 Q N 4.164 123.920 119.800 -0.073 0.000 2.333 99 Q HA 0.593 4.932 4.340 -0.000 0.000 0.265 99 Q C -0.542 175.352 176.000 -0.176 0.000 0.989 99 Q CA -0.321 55.373 55.803 -0.181 0.000 0.842 99 Q CB 2.989 31.654 28.738 -0.123 0.000 1.262 99 Q HN 0.795 nan 8.270 nan 0.000 0.451 100 E N 1.943 121.933 120.200 -0.349 0.000 2.320 100 E HA 0.249 4.599 4.350 -0.000 0.000 0.264 100 E C -0.916 175.597 176.600 -0.146 0.000 0.923 100 E CA -0.837 55.465 56.400 -0.165 0.000 0.796 100 E CB 1.389 31.097 29.700 0.014 0.000 1.262 100 E HN 0.340 nan 8.360 nan 0.000 0.428 101 N N 2.409 121.162 118.700 0.088 0.000 2.415 101 N HA 0.057 4.797 4.740 -0.000 0.000 0.250 101 N C -0.732 175.007 175.510 0.381 0.000 1.127 101 N CA -0.042 53.124 53.050 0.194 0.000 0.945 101 N CB 0.157 38.751 38.487 0.177 0.000 1.196 101 N HN 0.453 nan 8.380 nan 0.000 0.499 102 W N 3.201 124.614 121.300 0.189 0.000 3.388 102 W HA 0.272 4.932 4.660 -0.000 0.000 0.324 102 W C -0.400 176.278 176.519 0.264 0.000 1.250 102 W CA -0.252 57.206 57.345 0.189 0.000 1.809 102 W CB -0.310 29.257 29.460 0.177 0.000 1.083 102 W HN 0.122 nan 8.180 nan 0.000 0.685 103 V N 1.350 121.523 119.914 0.432 0.000 2.709 103 V HA 0.254 4.374 4.120 -0.000 0.000 0.308 103 V C 0.165 176.373 176.094 0.189 0.000 1.062 103 V CA -1.150 61.334 62.300 0.306 0.000 0.901 103 V CB 1.938 33.923 31.823 0.271 0.000 1.003 103 V HN -0.147 nan 8.190 nan 0.000 0.425 104 N N 3.362 122.150 118.700 0.146 0.000 3.178 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.300 104 N C -1.137 174.432 175.510 0.099 0.000 1.242 104 N CA 0.245 53.351 53.050 0.092 0.000 1.192 104 N CB -0.145 38.386 38.487 0.073 0.000 1.463 104 N HN 0.735 nan 8.380 nan 0.000 0.539 105 Y N 0.390 120.604 120.300 -0.143 0.000 2.457 105 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 105 Y C -0.887 174.788 175.900 -0.376 0.000 0.994 105 Y CA -1.362 56.572 58.100 -0.278 0.000 1.031 105 Y CB 1.385 39.604 38.460 -0.401 0.000 1.246 105 Y HN 0.115 nan 8.280 nan 0.000 0.449 106 S N 3.794 118.965 115.700 -0.882 0.000 2.707 106 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 106 S C -1.667 172.440 174.600 -0.822 0.000 1.132 106 S CA -0.656 57.142 58.200 -0.671 0.000 1.046 106 S CB 1.575 64.565 63.200 -0.351 0.000 1.004 106 S HN 0.712 nan 8.310 nan 0.000 0.483 107 D N 2.019 122.031 120.400 -0.646 0.000 2.879 107 D HA 0.667 5.307 4.640 -0.000 0.000 0.236 107 D C 1.003 177.218 176.300 -0.142 0.000 1.171 107 D CA -0.382 53.375 54.000 -0.405 0.000 0.868 107 D CB 1.837 42.441 40.800 -0.328 0.000 1.598 107 D HN 0.551 nan 8.370 nan 0.000 0.497 108 A N 2.365 125.124 122.820 -0.100 0.000 1.997 108 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 108 A C 1.664 179.256 177.584 0.014 0.000 1.172 108 A CA 2.157 54.169 52.037 -0.041 0.000 0.645 108 A CB -0.614 18.364 19.000 -0.037 0.000 0.813 108 A HN 0.960 nan 8.150 nan 0.000 0.454 109 V N -5.299 114.646 119.914 0.051 0.000 3.214 109 V HA 0.256 4.376 4.120 -0.000 0.000 0.330 109 V C 1.501 177.664 176.094 0.114 0.000 1.403 109 V CA 0.075 62.419 62.300 0.072 0.000 1.143 109 V CB -1.244 30.619 31.823 0.067 0.000 1.098 109 V HN 0.353 nan 8.190 nan 0.000 0.463 110 Y N 3.859 124.146 120.300 -0.021 0.000 2.193 110 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 110 Y C 1.984 177.892 175.900 0.013 0.000 1.166 110 Y CA 2.332 60.429 58.100 -0.004 0.000 1.181 110 Y CB 0.105 38.554 38.460 -0.018 0.000 0.976 110 Y HN 0.668 nan 8.280 nan 0.000 0.520 111 D N -1.719 118.720 120.400 0.063 0.000 2.388 111 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 111 D C 1.185 177.479 176.300 -0.011 0.000 1.133 111 D CA 0.108 54.102 54.000 -0.010 0.000 0.831 111 D CB -0.263 40.558 40.800 0.035 0.000 0.962 111 D HN 0.316 nan 8.370 nan 0.000 0.502 112 R N -0.218 120.281 120.500 -0.002 0.000 2.541 112 R HA 0.219 4.559 4.340 -0.000 0.000 0.332 112 R C 0.227 176.534 176.300 0.012 0.000 0.951 112 R CA -0.033 56.072 56.100 0.009 0.000 1.136 112 R CB 1.623 31.937 30.300 0.022 0.000 1.449 112 R HN 0.177 nan 8.270 nan 0.000 0.531 113 V N -4.350 115.565 119.914 0.003 0.000 3.119 113 V HA 0.890 5.010 4.120 -0.000 0.000 0.311 113 V C 0.806 176.902 176.094 0.004 0.000 1.259 113 V CA -0.169 62.142 62.300 0.019 0.000 1.067 113 V CB 0.971 32.819 31.823 0.042 0.000 1.123 113 V HN 0.296 nan 8.190 nan 0.000 0.463 114 G N 1.146 109.962 108.800 0.027 0.000 2.611 114 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 114 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 114 G C 0.680 175.601 174.900 0.036 0.000 1.233 114 G CA 0.999 46.116 45.100 0.027 0.000 0.993 114 G HN 1.076 nan 8.290 nan 0.000 0.553 115 N N 0.111 118.824 118.700 0.022 0.000 2.106 115 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 115 N C 2.436 177.956 175.510 0.017 0.000 1.029 115 N CA 1.537 54.610 53.050 0.039 0.000 0.848 115 N CB -0.220 38.290 38.487 0.039 0.000 1.007 115 N HN 0.561 nan 8.380 nan 0.000 0.423 116 I N 1.416 121.971 120.570 -0.024 0.000 2.361 116 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 116 I C 2.603 178.718 176.117 -0.003 0.000 1.133 116 I CA 1.112 62.396 61.300 -0.026 0.000 1.413 116 I CB -0.015 37.948 38.000 -0.063 0.000 1.073 116 I HN 0.190 nan 8.210 nan 0.000 0.424 117 Q N 0.485 120.288 119.800 0.005 0.000 2.050 117 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 117 Q C 2.307 178.327 176.000 0.032 0.000 0.980 117 Q CA 2.046 57.861 55.803 0.020 0.000 0.840 117 Q CB -0.115 28.640 28.738 0.029 0.000 0.898 117 Q HN 0.516 nan 8.270 nan 0.000 0.424 118 M N -0.104 119.525 119.600 0.049 0.000 2.117 118 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 118 M C 2.363 178.684 176.300 0.036 0.000 1.065 118 M CA 1.530 56.864 55.300 0.056 0.000 1.114 118 M CB -0.124 32.533 32.600 0.094 0.000 1.361 118 M HN 0.149 nan 8.290 nan 0.000 0.408 119 S N 0.101 115.819 115.700 0.031 0.000 2.383 119 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 119 S C 1.848 176.458 174.600 0.017 0.000 1.030 119 S CA 1.226 59.439 58.200 0.022 0.000 1.002 119 S CB -0.341 62.869 63.200 0.016 0.000 0.829 119 S HN 0.433 nan 8.310 nan 0.000 0.467 120 R N 0.430 120.939 120.500 0.015 0.000 2.073 120 R HA 0.118 4.458 4.340 -0.000 0.000 0.229 120 R C 2.236 178.544 176.300 0.014 0.000 1.120 120 R CA 1.099 57.207 56.100 0.013 0.000 0.967 120 R CB -0.423 29.884 30.300 0.011 0.000 0.862 120 R HN 0.391 nan 8.270 nan 0.000 0.436 121 I N 1.108 121.688 120.570 0.017 0.000 2.226 121 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 121 I C 1.895 178.019 176.117 0.012 0.000 1.100 121 I CA 1.268 62.578 61.300 0.016 0.000 1.374 121 I CB -0.200 37.812 38.000 0.020 0.000 1.057 121 I HN 0.155 nan 8.210 nan 0.000 0.413 122 L N 0.683 121.913 121.223 0.013 0.000 2.633 122 L HA -0.013 4.327 4.340 -0.000 0.000 0.235 122 L C 1.564 178.440 176.870 0.010 0.000 1.163 122 L CA 0.757 55.603 54.840 0.011 0.000 0.859 122 L CB -0.656 41.410 42.059 0.012 0.000 0.973 122 L HN 0.561 nan 8.230 nan 0.000 0.451 123 G N -0.611 108.196 108.800 0.010 0.000 2.157 123 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 123 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 123 G C 0.364 175.269 174.900 0.009 0.000 0.979 123 G CA -0.018 45.087 45.100 0.008 0.000 0.650 123 G HN 0.520 nan 8.290 nan 0.000 0.529 124 A N -0.114 122.713 122.820 0.012 0.000 2.351 124 A HA 0.557 4.877 4.320 -0.000 0.000 0.257 124 A C 0.304 177.895 177.584 0.012 0.000 1.087 124 A CA 0.531 52.577 52.037 0.014 0.000 0.798 124 A CB 0.507 19.518 19.000 0.018 0.000 1.033 124 A HN 0.554 nan 8.150 nan 0.000 0.488 125 D N 1.611 122.018 120.400 0.012 0.000 2.411 125 D HA 0.333 4.973 4.640 -0.000 0.000 0.225 125 D C -0.728 175.580 176.300 0.013 0.000 1.156 125 D CA -0.002 54.004 54.000 0.010 0.000 0.874 125 D CB 0.333 41.138 40.800 0.008 0.000 1.034 125 D HN 0.092 nan 8.370 nan 0.000 0.502 126 V N 6.150 126.070 119.914 0.010 0.000 2.353 126 V HA 0.288 4.408 4.120 -0.000 0.000 0.264 126 V C 0.704 176.803 176.094 0.008 0.000 1.049 126 V CA -0.495 61.809 62.300 0.008 0.000 0.896 126 V CB 0.350 32.174 31.823 0.001 0.000 1.025 126 V HN 0.365 nan 8.190 nan 0.000 0.475 127 R N 5.690 126.198 120.500 0.013 0.000 2.215 127 R HA 0.573 4.913 4.340 -0.000 0.000 0.336 127 R C -1.015 175.293 176.300 0.013 0.000 0.996 127 R CA -0.507 55.604 56.100 0.017 0.000 0.847 127 R CB 1.175 31.491 30.300 0.028 0.000 1.127 127 R HN 0.580 nan 8.270 nan 0.000 0.465 128 L N 4.406 125.637 121.223 0.012 0.000 2.275 128 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 128 L C 1.032 177.917 176.870 0.026 0.000 1.046 128 L CA -0.988 53.858 54.840 0.011 0.000 0.805 128 L CB 1.311 43.377 42.059 0.012 0.000 1.193 128 L HN 0.408 nan 8.230 nan 0.000 0.426 140 S N 3.108 118.912 115.700 0.174 0.000 2.419 140 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 140 S C 1.226 175.968 174.600 0.238 0.000 1.016 140 S CA 1.155 59.458 58.200 0.172 0.000 0.974 140 S CB -0.235 63.066 63.200 0.168 0.000 0.786 140 S HN 0.658 nan 8.310 nan 0.000 0.492 141 W N 2.076 123.407 121.300 0.051 0.000 2.322 141 W HA -0.236 4.424 4.660 -0.000 0.000 0.326 141 W C 2.218 178.753 176.519 0.028 0.000 1.224 141 W CA 1.816 59.187 57.345 0.044 0.000 1.257 141 W CB -0.344 29.149 29.460 0.054 0.000 1.174 141 W HN 0.263 nan 8.180 nan 0.000 0.460 142 E N 0.886 121.103 120.200 0.027 0.000 2.153 142 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 142 E C 1.722 178.251 176.600 -0.118 0.000 0.988 142 E CA 1.826 58.135 56.400 -0.152 0.000 0.811 142 E CB -0.597 29.090 29.700 -0.022 0.000 0.746 142 E HN 0.176 nan 8.360 nan 0.000 0.466 143 D N -0.393 119.991 120.400 -0.027 0.000 2.116 143 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 143 D C 1.746 178.011 176.300 -0.058 0.000 0.998 143 D CA 1.596 55.584 54.000 -0.021 0.000 0.836 143 D CB -0.160 40.653 40.800 0.022 0.000 0.951 143 D HN 0.309 nan 8.370 nan 0.000 0.449 144 A N 0.887 123.662 122.820 -0.075 0.000 1.898 144 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 144 A C 2.474 179.950 177.584 -0.179 0.000 1.181 144 A CA 0.836 52.812 52.037 -0.100 0.000 0.620 144 A CB -0.733 18.225 19.000 -0.070 0.000 0.819 144 A HN 0.180 nan 8.150 nan 0.000 0.442 145 L N -0.856 120.181 121.223 -0.309 0.000 2.017 145 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 145 L C 2.725 179.490 176.870 -0.175 0.000 1.073 145 L CA 1.423 56.076 54.840 -0.311 0.000 0.745 145 L CB -0.637 41.155 42.059 -0.444 0.000 0.894 145 L HN 0.313 nan 8.230 nan 0.000 0.432 146 E N 0.342 120.458 120.200 -0.140 0.000 2.085 146 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 146 E C 2.410 178.972 176.600 -0.064 0.000 0.994 146 E CA 1.716 58.065 56.400 -0.085 0.000 0.801 146 E CB -0.197 29.465 29.700 -0.063 0.000 0.743 146 E HN 0.533 nan 8.360 nan 0.000 0.453 147 S N -0.066 115.597 115.700 -0.062 0.000 2.400 147 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 147 S C 2.227 176.801 174.600 -0.043 0.000 1.025 147 S CA 1.451 59.625 58.200 -0.043 0.000 0.993 147 S CB -0.606 62.573 63.200 -0.035 0.000 0.808 147 S HN 0.058 nan 8.310 nan 0.000 0.478 148 V N 2.628 122.507 119.914 -0.058 0.000 2.270 148 V HA -0.148 3.971 4.120 -0.000 0.000 0.245 148 V C 2.987 179.057 176.094 -0.039 0.000 1.043 148 V CA 2.055 64.326 62.300 -0.049 0.000 1.014 148 V CB -0.834 30.951 31.823 -0.064 0.000 0.645 148 V HN 0.478 nan 8.190 nan 0.000 0.447 149 R N 0.593 121.065 120.500 -0.046 0.000 2.082 149 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 149 R C 2.497 178.781 176.300 -0.026 0.000 1.136 149 R CA 1.667 57.746 56.100 -0.034 0.000 0.935 149 R CB -0.978 29.299 30.300 -0.039 0.000 0.842 149 R HN 0.503 nan 8.270 nan 0.000 0.430 150 A N 1.526 124.329 122.820 -0.027 0.000 1.997 150 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 150 A C 2.340 179.914 177.584 -0.016 0.000 1.172 150 A CA 1.929 53.954 52.037 -0.020 0.000 0.645 150 A CB -0.650 18.338 19.000 -0.020 0.000 0.813 150 A HN 0.474 nan 8.150 nan 0.000 0.454 151 A N -2.227 120.582 122.820 -0.018 0.000 2.168 151 A HA 0.362 4.682 4.320 -0.000 0.000 0.215 151 A C 1.915 179.491 177.584 -0.012 0.000 1.152 151 A CA 1.429 53.457 52.037 -0.015 0.000 0.716 151 A CB -0.815 18.176 19.000 -0.016 0.000 0.794 151 A HN 1.972 nan 8.150 nan 0.000 0.465 152 G N -2.865 105.927 108.800 -0.013 0.000 2.163 152 G HA2 0.068 4.028 3.960 -0.000 0.000 0.213 152 G HA3 0.068 4.028 3.960 -0.000 0.000 0.213 152 G C 0.539 175.433 174.900 -0.010 0.000 0.991 152 G CA 0.118 45.211 45.100 -0.011 0.000 0.653 152 G HN 1.391 nan 8.290 nan 0.000 0.518 153 G N -0.610 108.182 108.800 -0.013 0.000 2.509 153 G HA2 0.623 4.583 3.960 -0.000 0.000 0.328 153 G HA3 0.623 4.583 3.960 -0.000 0.000 0.328 153 G C -0.604 174.290 174.900 -0.010 0.000 1.194 153 G CA -0.435 44.658 45.100 -0.010 0.000 0.967 153 G HN 0.349 nan 8.290 nan 0.000 0.488 154 K N 1.619 122.018 120.400 -0.001 0.000 2.367 154 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 154 K C -2.488 174.125 176.600 0.021 0.000 1.000 154 K CA -1.877 54.414 56.287 0.007 0.000 0.891 154 K CB 2.146 34.656 32.500 0.017 0.000 1.117 154 K HN 0.256 nan 8.250 nan 0.000 0.443 155 P HA 0.075 nan 4.420 nan 0.000 0.286 155 P C -1.556 175.790 177.300 0.076 0.000 1.261 155 P CA -0.453 62.656 63.100 0.015 0.000 0.821 155 P CB 0.728 32.390 31.700 -0.063 0.000 1.013 156 Y N 2.299 122.589 120.300 -0.015 0.000 2.342 156 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 156 Y C -0.387 175.540 175.900 0.045 0.000 0.965 156 Y CA -0.875 57.239 58.100 0.023 0.000 1.159 156 Y CB 0.985 39.459 38.460 0.024 0.000 1.157 156 Y HN 0.484 nan 8.280 nan 0.000 0.486 157 A N 7.886 130.481 122.820 -0.375 0.000 2.354 157 A HA 0.546 4.866 4.320 -0.000 0.000 0.281 157 A C -0.719 176.833 177.584 -0.053 0.000 1.174 157 A CA -0.393 51.563 52.037 -0.136 0.000 0.828 157 A CB -0.447 18.521 19.000 -0.053 0.000 1.099 157 A HN 0.767 nan 8.150 nan 0.000 0.516 158 I N 5.809 126.509 120.570 0.217 0.000 2.390 158 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 158 I C -1.995 174.249 176.117 0.212 0.000 1.016 158 I CA -2.117 59.281 61.300 0.163 0.000 1.151 158 I CB 1.867 39.956 38.000 0.148 0.000 1.293 158 I HN 0.521 nan 8.210 nan 0.000 0.458 159 P HA 0.051 nan 4.420 nan 0.000 0.271 159 P C -0.185 177.063 177.300 -0.086 0.000 1.244 159 P CA -0.355 62.696 63.100 -0.081 0.000 0.793 159 P CB 0.661 32.354 31.700 -0.012 0.000 0.984 160 A N 0.431 123.167 122.820 -0.139 0.000 2.580 160 A HA 0.325 4.645 4.320 -0.000 0.000 0.244 160 A C 1.598 179.188 177.584 0.010 0.000 1.045 160 A CA 0.771 52.800 52.037 -0.013 0.000 0.761 160 A CB -1.770 17.272 19.000 0.071 0.000 0.962 160 A HN 0.899 nan 8.150 nan 0.000 0.512 161 G N 1.139 109.958 108.800 0.032 0.000 2.200 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 161 G C 1.006 175.911 174.900 0.009 0.000 0.993 161 G CA 0.700 45.808 45.100 0.014 0.000 0.701 161 G HN 2.064 nan 8.290 nan 0.000 0.524 162 C N -1.988 117.321 119.300 0.015 0.000 4.663 162 C HA -0.291 4.169 4.460 -0.000 0.000 0.272 162 C C 2.809 177.817 174.990 0.029 0.000 1.566 162 C CA 1.622 60.648 59.018 0.014 0.000 1.735 162 C CB -2.229 25.523 27.740 0.020 0.000 1.857 162 C HN 0.847 nan 8.230 nan 0.000 0.674 163 S N -0.156 115.556 115.700 0.019 0.000 2.344 163 S HA -0.151 4.318 4.470 -0.000 0.000 0.217 163 S C 0.853 175.479 174.600 0.043 0.000 1.033 163 S CA 1.579 59.790 58.200 0.018 0.000 1.017 163 S CB -0.190 63.001 63.200 -0.015 0.000 0.941 163 S HN 0.727 nan 8.310 nan 0.000 0.430 164 D N 1.797 122.216 120.400 0.033 0.000 2.671 164 D HA 0.077 4.717 4.640 -0.000 0.000 0.228 164 D C -0.371 175.990 176.300 0.100 0.000 1.102 164 D CA 0.277 54.298 54.000 0.036 0.000 1.044 164 D CB -0.646 40.151 40.800 -0.006 0.000 1.113 164 D HN 0.332 nan 8.370 nan 0.000 0.480 165 H N 0.583 119.654 119.070 0.000 0.000 2.930 165 H HA 0.248 4.804 4.556 -0.000 0.000 0.371 165 H C -2.135 173.200 175.328 0.011 0.000 1.169 165 H CA -1.465 54.593 56.048 0.016 0.000 1.157 165 H CB 2.328 32.112 29.762 0.037 0.000 1.789 165 H HN -0.089 nan 8.280 nan 0.000 0.547 166 P HA -0.052 nan 4.420 nan 0.000 0.219 166 P C 1.156 178.505 177.300 0.083 0.000 1.146 166 P CA 1.166 64.248 63.100 -0.029 0.000 0.808 166 P CB 0.351 31.982 31.700 -0.114 0.000 0.779 167 L N -2.716 118.718 121.223 0.351 0.000 2.640 167 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 167 L C 2.284 179.212 176.870 0.097 0.000 1.123 167 L CA 0.324 55.268 54.840 0.173 0.000 0.900 167 L CB -0.770 41.458 42.059 0.282 0.000 1.146 167 L HN -0.029 nan 8.230 nan 0.000 0.484 168 G N 0.438 109.332 108.800 0.157 0.000 2.501 168 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 168 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 168 G C 1.412 176.334 174.900 0.038 0.000 1.114 168 G CA 0.848 45.996 45.100 0.079 0.000 0.757 168 G HN 0.483 nan 8.290 nan 0.000 0.559 169 G N -0.017 108.773 108.800 -0.017 0.000 2.921 169 G HA2 0.170 4.130 3.960 -0.000 0.000 0.213 169 G HA3 0.170 4.130 3.960 -0.000 0.000 0.213 169 G C 1.605 176.441 174.900 -0.106 0.000 1.143 169 G CA -0.098 44.985 45.100 -0.029 0.000 0.764 169 G HN 0.379 nan 8.290 nan 0.000 0.542 170 L N 1.025 122.094 121.223 -0.257 0.000 2.042 170 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 170 L C 3.102 179.631 176.870 -0.568 0.000 1.076 170 L CA 1.308 55.803 54.840 -0.575 0.000 0.749 170 L CB -0.740 40.727 42.059 -0.986 0.000 0.893 170 L HN 0.299 nan 8.230 nan 0.000 0.432 171 G N -0.035 108.612 108.800 -0.254 0.000 2.476 171 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 171 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 171 G C 1.263 176.006 174.900 -0.261 0.000 1.164 171 G CA 0.784 45.839 45.100 -0.076 0.000 0.768 171 G HN 0.272 nan 8.290 nan 0.000 0.560 172 F N 0.004 119.937 119.950 -0.027 0.000 2.789 172 F HA 0.202 4.729 4.527 -0.000 0.000 0.300 172 F C 2.416 178.216 175.800 -0.001 0.000 1.132 172 F CA -0.199 57.806 58.000 0.008 0.000 1.404 172 F CB 0.343 39.279 39.000 -0.107 0.000 1.114 172 F HN -0.039 nan 8.300 nan 0.000 0.584 173 V N -0.363 119.538 119.914 -0.022 0.000 2.379 173 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 173 V C 2.648 178.690 176.094 -0.088 0.000 1.044 173 V CA 2.026 64.281 62.300 -0.075 0.000 1.036 173 V CB -1.225 30.516 31.823 -0.136 0.000 0.664 173 V HN 0.420 nan 8.190 nan 0.000 0.453 174 G N -0.790 107.950 108.800 -0.100 0.000 2.450 174 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 174 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 174 G C 1.539 176.407 174.900 -0.054 0.000 1.130 174 G CA 0.946 46.015 45.100 -0.052 0.000 0.760 174 G HN 0.505 nan 8.290 nan 0.000 0.557 175 F N 2.409 122.220 119.950 -0.231 0.000 2.102 175 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 175 F C 2.712 178.426 175.800 -0.143 0.000 1.105 175 F CA 1.455 59.344 58.000 -0.185 0.000 1.239 175 F CB -0.278 38.635 39.000 -0.145 0.000 0.991 175 F HN 0.210 nan 8.300 nan 0.000 0.474 176 A N -0.279 122.519 122.820 -0.037 0.000 1.930 176 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 176 A C 2.155 179.503 177.584 -0.394 0.000 1.175 176 A CA 1.732 53.399 52.037 -0.618 0.000 0.627 176 A CB -0.940 17.356 19.000 -1.173 0.000 0.815 176 A HN 0.551 nan 8.150 nan 0.000 0.443 177 E N -0.472 119.587 120.200 -0.235 0.000 2.051 177 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 177 E C 2.038 178.561 176.600 -0.129 0.000 0.991 177 E CA 1.334 57.647 56.400 -0.144 0.000 0.799 177 E CB -0.114 29.532 29.700 -0.090 0.000 0.748 177 E HN 0.743 nan 8.360 nan 0.000 0.449 178 E N -0.286 119.817 120.200 -0.161 0.000 2.038 178 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 178 E C 2.080 178.577 176.600 -0.171 0.000 1.000 178 E CA 1.529 57.828 56.400 -0.168 0.000 0.803 178 E CB 0.067 29.633 29.700 -0.224 0.000 0.750 178 E HN 0.111 nan 8.360 nan 0.000 0.448 179 V N 1.100 120.869 119.914 -0.240 0.000 2.324 179 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 179 V C 2.473 178.589 176.094 0.037 0.000 1.060 179 V CA 2.131 64.375 62.300 -0.093 0.000 1.042 179 V CB -0.552 31.295 31.823 0.041 0.000 0.650 179 V HN 0.280 nan 8.190 nan 0.000 0.450 180 R N -0.269 120.242 120.500 0.018 0.000 2.083 180 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 180 R C 2.443 178.732 176.300 -0.017 0.000 1.137 180 R CA 1.574 57.692 56.100 0.029 0.000 0.951 180 R CB -0.621 29.683 30.300 0.007 0.000 0.851 180 R HN 0.550 nan 8.270 nan 0.000 0.434 181 A N 0.949 123.744 122.820 -0.041 0.000 1.933 181 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 181 A C 1.986 179.534 177.584 -0.060 0.000 1.175 181 A CA 1.315 53.322 52.037 -0.050 0.000 0.628 181 A CB -0.325 18.644 19.000 -0.052 0.000 0.814 181 A HN 0.381 nan 8.150 nan 0.000 0.444 182 Q N -0.733 119.034 119.800 -0.055 0.000 2.187 182 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 182 Q C 1.837 177.762 176.000 -0.125 0.000 0.957 182 Q CA 1.292 57.058 55.803 -0.062 0.000 0.857 182 Q CB -0.118 28.608 28.738 -0.020 0.000 0.929 182 Q HN 0.771 nan 8.270 nan 0.000 0.453 183 E N 0.832 120.966 120.200 -0.110 0.000 2.150 183 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 183 E C 1.946 178.388 176.600 -0.263 0.000 0.985 183 E CA 0.812 57.054 56.400 -0.263 0.000 0.814 183 E CB -0.075 29.540 29.700 -0.142 0.000 0.752 183 E HN 0.321 nan 8.360 nan 0.000 0.466 184 A N 1.484 124.214 122.820 -0.150 0.000 1.933 184 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 184 A C 1.903 179.404 177.584 -0.139 0.000 1.175 184 A CA 1.370 53.335 52.037 -0.120 0.000 0.628 184 A CB -0.282 18.673 19.000 -0.076 0.000 0.814 184 A HN 0.149 nan 8.150 nan 0.000 0.444 185 E N -0.454 119.657 120.200 -0.148 0.000 2.158 185 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 185 E C 1.779 178.263 176.600 -0.193 0.000 0.982 185 E CA 0.726 57.045 56.400 -0.136 0.000 0.823 185 E CB -0.150 29.489 29.700 -0.101 0.000 0.766 185 E HN 0.616 nan 8.360 nan 0.000 0.468 186 L N -0.662 120.351 121.223 -0.349 0.000 2.313 186 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 186 L C 1.551 178.138 176.870 -0.471 0.000 1.119 186 L CA 0.623 55.139 54.840 -0.540 0.000 0.809 186 L CB -0.035 41.302 42.059 -1.204 0.000 0.933 186 L HN 0.318 nan 8.230 nan 0.000 0.449 187 G N 0.422 108.996 108.800 -0.376 0.000 2.143 187 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.249 187 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.249 187 G C 0.025 174.861 174.900 -0.107 0.000 0.981 187 G CA 0.314 45.306 45.100 -0.180 0.000 0.665 187 G HN 0.345 nan 8.290 nan 0.000 0.528 188 F N -1.810 118.025 119.950 -0.192 0.000 2.686 188 F HA 0.866 5.393 4.527 -0.000 0.000 0.311 188 F C -0.586 174.993 175.800 -0.369 0.000 1.128 188 F CA -2.349 55.500 58.000 -0.251 0.000 0.946 188 F CB 0.807 39.640 39.000 -0.278 0.000 1.336 188 F HN 0.012 nan 8.300 nan 0.000 0.457 189 K N 0.892 121.309 120.400 0.028 0.000 2.221 189 K HA 0.613 4.933 4.320 -0.000 0.000 0.243 189 K C -1.664 174.818 176.600 -0.196 0.000 0.968 189 K CA -0.752 55.464 56.287 -0.118 0.000 0.846 189 K CB 1.846 34.324 32.500 -0.036 0.000 1.141 189 K HN 0.465 nan 8.250 nan 0.000 0.434 190 F N 1.184 121.173 119.950 0.065 0.000 2.384 190 F HA 0.108 4.634 4.527 -0.000 0.000 0.338 190 F C 1.401 177.151 175.800 -0.083 0.000 1.103 190 F CA -0.199 57.793 58.000 -0.012 0.000 1.157 190 F CB 0.816 39.797 39.000 -0.032 0.000 1.167 190 F HN 0.554 nan 8.300 nan 0.000 0.529 191 D N 1.164 121.606 120.400 0.070 0.000 2.271 191 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 191 D C -0.435 175.566 176.300 -0.499 0.000 0.967 191 D CA 1.353 55.236 54.000 -0.196 0.000 0.867 191 D CB 0.264 40.993 40.800 -0.118 0.000 0.960 191 D HN 0.349 nan 8.370 nan 0.000 0.509 192 Y N -1.042 119.269 120.300 0.019 0.000 2.638 192 Y HA 0.408 4.958 4.550 -0.000 0.000 0.335 192 Y C -0.476 175.397 175.900 -0.044 0.000 1.155 192 Y CA -1.120 56.976 58.100 -0.007 0.000 1.046 192 Y CB 1.761 40.274 38.460 0.087 0.000 1.303 192 Y HN -0.433 nan 8.280 nan 0.000 0.460 193 V N 2.105 122.090 119.914 0.119 0.000 2.656 193 V HA 0.620 4.740 4.120 -0.000 0.000 0.307 193 V C -0.986 175.161 176.094 0.088 0.000 1.051 193 V CA -0.902 61.430 62.300 0.052 0.000 0.893 193 V CB 2.046 33.869 31.823 0.001 0.000 0.999 193 V HN 0.541 nan 8.190 nan 0.000 0.426 194 V N 4.652 124.601 119.914 0.059 0.000 2.459 194 V HA 0.698 4.818 4.120 -0.000 0.000 0.295 194 V C -0.458 175.560 176.094 -0.126 0.000 1.029 194 V CA -0.480 61.849 62.300 0.048 0.000 0.874 194 V CB 1.888 33.810 31.823 0.164 0.000 0.985 194 V HN 0.633 nan 8.190 nan 0.000 0.438 195 V N 5.499 125.338 119.914 -0.125 0.000 2.808 195 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 195 V C -0.448 175.556 176.094 -0.150 0.000 1.099 195 V CA -0.606 61.559 62.300 -0.225 0.000 0.920 195 V CB 1.994 33.663 31.823 -0.258 0.000 1.014 195 V HN 1.082 nan 8.190 nan 0.000 0.425 196 C N 5.216 124.420 119.300 -0.160 0.000 2.593 196 C HA 0.770 5.230 4.460 -0.000 0.000 0.409 196 C C 0.561 175.515 174.990 -0.059 0.000 1.304 196 C CA 0.252 59.242 59.018 -0.048 0.000 2.007 196 C CB -0.041 27.709 27.740 0.017 0.000 2.614 196 C HN 0.974 nan 8.230 nan 0.000 0.585 197 S N 3.466 119.170 115.700 0.006 0.000 2.532 197 S HA 0.676 5.146 4.470 -0.000 0.000 0.299 197 S C 0.149 174.788 174.600 0.066 0.000 1.105 197 S CA -0.586 57.610 58.200 -0.007 0.000 1.018 197 S CB 1.938 65.120 63.200 -0.030 0.000 1.021 197 S HN 0.739 nan 8.310 nan 0.000 0.483 198 V N 1.963 121.912 119.914 0.057 0.000 4.178 198 V HA 0.037 4.157 4.120 -0.000 0.000 0.173 198 V C 2.186 178.280 176.094 0.000 0.000 1.265 198 V CA 0.677 63.032 62.300 0.091 0.000 1.269 198 V CB -0.354 31.634 31.823 0.274 0.000 1.466 198 V HN 0.880 nan 8.190 nan 0.000 0.573 199 T N -1.629 112.915 114.554 -0.017 0.000 3.088 199 T HA 0.281 4.631 4.350 -0.000 0.000 0.259 199 T C 1.568 176.236 174.700 -0.052 0.000 1.122 199 T CA 1.622 63.695 62.100 -0.046 0.000 1.095 199 T CB 0.643 69.490 68.868 -0.035 0.000 0.930 199 T HN 1.337 nan 8.240 nan 0.000 0.508 200 G N 1.233 109.996 108.800 -0.061 0.000 2.268 200 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.240 200 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.240 200 G C 1.300 176.153 174.900 -0.078 0.000 1.010 200 G CA 0.865 45.924 45.100 -0.068 0.000 0.618 200 G HN 1.203 nan 8.290 nan 0.000 0.516 201 S N -0.053 115.605 115.700 -0.069 0.000 2.481 201 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 201 S C 2.035 176.580 174.600 -0.092 0.000 0.996 201 S CA 2.154 60.325 58.200 -0.049 0.000 0.942 201 S CB -0.360 62.838 63.200 -0.004 0.000 0.768 201 S HN 0.540 nan 8.310 nan 0.000 0.520 202 T N 2.164 116.574 114.554 -0.240 0.000 2.668 202 T HA -0.101 4.249 4.350 -0.000 0.000 0.262 202 T C 1.887 176.320 174.700 -0.445 0.000 1.045 202 T CA 1.635 63.372 62.100 -0.605 0.000 1.152 202 T CB -0.481 67.891 68.868 -0.827 0.000 0.864 202 T HN 0.618 nan 8.240 nan 0.000 0.419 203 Q N 0.448 120.070 119.800 -0.297 0.000 2.170 203 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 203 Q C 2.387 178.348 176.000 -0.066 0.000 0.976 203 Q CA 1.302 57.003 55.803 -0.169 0.000 0.858 203 Q CB -0.270 28.399 28.738 -0.113 0.000 0.907 203 Q HN 0.520 nan 8.270 nan 0.000 0.433 204 A N 0.436 123.221 122.820 -0.058 0.000 1.877 204 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 204 A C 2.259 179.850 177.584 0.013 0.000 1.186 204 A CA 1.667 53.696 52.037 -0.015 0.000 0.620 204 A CB -1.389 17.599 19.000 -0.020 0.000 0.822 204 A HN 0.596 nan 8.150 nan 0.000 0.443 205 G N -0.777 108.041 108.800 0.029 0.000 2.421 205 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 205 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 205 G C 1.667 176.623 174.900 0.093 0.000 1.171 205 G CA 1.228 46.371 45.100 0.072 0.000 0.775 205 G HN 0.454 nan 8.290 nan 0.000 0.543 206 M N -0.098 119.578 119.600 0.126 0.000 2.108 206 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 206 M C 2.717 179.177 176.300 0.267 0.000 1.066 206 M CA 0.969 56.400 55.300 0.219 0.000 1.107 206 M CB -0.336 32.389 32.600 0.209 0.000 1.356 206 M HN 0.127 nan 8.290 nan 0.000 0.406 207 V N -0.313 119.701 119.914 0.166 0.000 2.287 207 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 207 V C 2.281 178.448 176.094 0.123 0.000 1.053 207 V CA 1.686 64.077 62.300 0.151 0.000 1.027 207 V CB -0.509 31.363 31.823 0.082 0.000 0.646 207 V HN 0.278 nan 8.190 nan 0.000 0.447 208 V N 0.649 120.603 119.914 0.066 0.000 2.358 208 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 208 V C 2.599 178.699 176.094 0.011 0.000 1.047 208 V CA 2.155 64.474 62.300 0.032 0.000 1.035 208 V CB -1.294 30.529 31.823 0.000 0.000 0.658 208 V HN 0.622 nan 8.190 nan 0.000 0.452 209 G N -1.087 107.693 108.800 -0.033 0.000 2.408 209 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 209 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 209 G C 1.347 176.127 174.900 -0.200 0.000 1.150 209 G CA 0.604 45.608 45.100 -0.159 0.000 0.776 209 G HN 0.487 nan 8.290 nan 0.000 0.542 210 F N 1.161 121.162 119.950 0.085 0.000 2.664 210 F HA 0.372 4.899 4.527 -0.000 0.000 0.296 210 F C 2.713 178.545 175.800 0.053 0.000 1.125 210 F CA -0.003 58.043 58.000 0.077 0.000 1.444 210 F CB -0.005 39.052 39.000 0.095 0.000 1.114 210 F HN 0.207 nan 8.300 nan 0.000 0.576 211 A N 0.174 123.107 122.820 0.187 0.000 1.972 211 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 211 A C 2.447 180.085 177.584 0.091 0.000 1.169 211 A CA 1.506 53.615 52.037 0.120 0.000 0.635 211 A CB -1.059 17.991 19.000 0.083 0.000 0.810 211 A HN 0.259 nan 8.150 nan 0.000 0.446 212 A N 0.841 123.704 122.820 0.071 0.000 1.978 212 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 212 A C 1.405 179.026 177.584 0.061 0.000 1.170 212 A CA 1.889 53.954 52.037 0.047 0.000 0.636 212 A CB -0.455 18.554 19.000 0.015 0.000 0.810 212 A HN 0.659 nan 8.150 nan 0.000 0.448 213 D N -3.346 117.114 120.400 0.100 0.000 2.501 213 D HA 0.371 5.011 4.640 -0.000 0.000 0.226 213 D C 0.824 177.182 176.300 0.097 0.000 1.198 213 D CA 0.363 54.421 54.000 0.097 0.000 0.830 213 D CB -0.575 40.292 40.800 0.112 0.000 1.014 213 D HN 0.701 nan 8.370 nan 0.000 0.496 214 G N 1.009 109.866 108.800 0.095 0.000 2.160 214 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 214 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 214 G C 0.675 175.618 174.900 0.072 0.000 1.022 214 G CA 0.004 45.148 45.100 0.074 0.000 0.741 214 G HN 0.449 nan 8.290 nan 0.000 0.508 215 R N -0.697 119.872 120.500 0.115 0.000 2.629 215 R HA 0.510 4.850 4.340 -0.000 0.000 0.386 215 R C 2.323 178.672 176.300 0.082 0.000 1.071 215 R CA 0.453 56.588 56.100 0.059 0.000 1.104 215 R CB 0.244 30.547 30.300 0.005 0.000 1.370 215 R HN 0.395 nan 8.270 nan 0.000 0.574 216 A N 2.157 125.058 122.820 0.135 0.000 1.917 216 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 216 A C 1.618 179.256 177.584 0.090 0.000 1.182 216 A CA 2.108 54.230 52.037 0.142 0.000 0.633 216 A CB -0.280 18.789 19.000 0.116 0.000 0.819 216 A HN 0.408 nan 8.150 nan 0.000 0.448 217 D N -1.641 118.800 120.400 0.067 0.000 2.363 217 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 217 D C 1.352 177.705 176.300 0.088 0.000 1.020 217 D CA 0.243 54.286 54.000 0.072 0.000 0.892 217 D CB -0.283 40.557 40.800 0.066 0.000 0.900 217 D HN 0.227 nan 8.370 nan 0.000 0.531 218 R N 0.127 120.646 120.500 0.031 0.000 2.280 218 R HA 0.186 4.526 4.340 -0.000 0.000 0.195 218 R C 0.186 176.532 176.300 0.077 0.000 0.935 218 R CA -0.103 56.008 56.100 0.017 0.000 1.033 218 R CB -0.031 30.137 30.300 -0.220 0.000 0.964 218 R HN 0.115 nan 8.270 nan 0.000 0.489 219 V N 3.440 123.373 119.914 0.032 0.000 2.387 219 V HA 0.178 4.298 4.120 -0.000 0.000 0.260 219 V C 0.647 176.793 176.094 0.087 0.000 1.054 219 V CA -0.140 62.183 62.300 0.038 0.000 0.967 219 V CB 0.612 32.477 31.823 0.069 0.000 1.036 219 V HN 0.048 nan 8.190 nan 0.000 0.481 220 I N 5.303 125.943 120.570 0.116 0.000 2.282 220 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 220 I C 1.196 177.346 176.117 0.055 0.000 1.090 220 I CA 0.011 61.376 61.300 0.109 0.000 1.231 220 I CB 0.704 38.800 38.000 0.161 0.000 1.434 220 I HN 0.649 nan 8.210 nan 0.000 0.487 221 G N 5.358 114.177 108.800 0.033 0.000 2.432 221 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 221 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 221 G C -0.401 174.519 174.900 0.034 0.000 1.238 221 G CA -0.188 44.917 45.100 0.008 0.000 0.838 221 G HN 0.352 nan 8.290 nan 0.000 0.547 222 V N 2.912 122.845 119.914 0.032 0.000 2.376 222 V HA 0.147 4.267 4.120 -0.000 0.000 0.287 222 V C -0.214 175.930 176.094 0.083 0.000 1.015 222 V CA -0.876 61.472 62.300 0.079 0.000 0.834 222 V CB 1.391 33.248 31.823 0.056 0.000 1.001 222 V HN 0.881 nan 8.190 nan 0.000 0.428 223 D N 4.195 124.650 120.400 0.091 0.000 2.424 223 D HA 0.414 5.054 4.640 -0.000 0.000 0.244 223 D C 0.634 177.000 176.300 0.110 0.000 1.134 223 D CA 0.627 54.676 54.000 0.082 0.000 0.881 223 D CB 1.744 42.577 40.800 0.055 0.000 1.191 223 D HN 0.657 nan 8.370 nan 0.000 0.445 224 A N 2.412 125.312 122.820 0.133 0.000 2.551 224 A HA 0.125 4.445 4.320 -0.000 0.000 0.252 224 A C 1.570 179.280 177.584 0.209 0.000 1.199 224 A CA 0.392 52.520 52.037 0.152 0.000 0.972 224 A CB -0.164 18.951 19.000 0.191 0.000 1.153 224 A HN 0.497 nan 8.150 nan 0.000 0.559 225 S N -0.931 114.876 115.700 0.178 0.000 2.446 225 S HA 0.358 4.828 4.470 -0.000 0.000 0.225 225 S C 1.402 176.080 174.600 0.130 0.000 1.016 225 S CA 1.261 59.565 58.200 0.173 0.000 0.943 225 S CB -0.051 63.171 63.200 0.036 0.000 0.786 225 S HN 2.020 nan 8.310 nan 0.000 0.508 226 A N 0.376 123.245 122.820 0.083 0.000 2.952 226 A HA -0.180 4.140 4.320 -0.000 0.000 0.252 226 A C 0.437 178.032 177.584 0.018 0.000 1.323 226 A CA 1.348 53.413 52.037 0.047 0.000 0.957 226 A CB -2.352 16.684 19.000 0.061 0.000 1.130 226 A HN 0.598 nan 8.150 nan 0.000 0.799 227 K N -1.394 119.009 120.400 0.006 0.000 3.146 227 K HA 0.328 4.648 4.320 -0.000 0.000 0.168 227 K C -2.234 174.355 176.600 -0.020 0.000 1.075 227 K CA -1.338 54.938 56.287 -0.019 0.000 0.843 227 K CB 1.323 33.797 32.500 -0.044 0.000 1.002 227 K HN 0.189 nan 8.250 nan 0.000 0.597 228 P HA -0.312 nan 4.420 nan 0.000 0.217 228 P C 1.212 178.501 177.300 -0.018 0.000 1.158 228 P CA 1.556 64.648 63.100 -0.012 0.000 0.887 228 P CB 0.315 32.005 31.700 -0.016 0.000 0.792 229 A N -0.412 122.394 122.820 -0.023 0.000 1.877 229 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 229 A C 2.468 180.035 177.584 -0.029 0.000 1.186 229 A CA 2.046 54.068 52.037 -0.025 0.000 0.620 229 A CB -1.572 17.413 19.000 -0.025 0.000 0.822 229 A HN 0.239 nan 8.150 nan 0.000 0.443 230 Q N -0.971 118.806 119.800 -0.038 0.000 2.084 230 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 230 Q C 2.039 178.011 176.000 -0.047 0.000 0.978 230 Q CA 2.099 57.873 55.803 -0.048 0.000 0.844 230 Q CB -0.289 28.409 28.738 -0.066 0.000 0.898 230 Q HN 0.586 nan 8.270 nan 0.000 0.426 231 T N 0.673 115.202 114.554 -0.041 0.000 2.777 231 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 231 T C 1.700 176.385 174.700 -0.026 0.000 1.040 231 T CA 1.345 63.424 62.100 -0.035 0.000 1.141 231 T CB -0.234 68.622 68.868 -0.020 0.000 0.868 231 T HN 0.319 nan 8.240 nan 0.000 0.444 232 R N 0.909 121.397 120.500 -0.020 0.000 2.096 232 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 232 R C 2.443 178.733 176.300 -0.017 0.000 1.127 232 R CA 1.351 57.442 56.100 -0.015 0.000 0.968 232 R CB -0.140 30.154 30.300 -0.011 0.000 0.861 232 R HN 0.294 nan 8.270 nan 0.000 0.440 233 E N 0.489 120.676 120.200 -0.021 0.000 2.106 233 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 233 E C 1.773 178.358 176.600 -0.024 0.000 0.984 233 E CA 1.327 57.714 56.400 -0.021 0.000 0.806 233 E CB 0.067 29.752 29.700 -0.025 0.000 0.750 233 E HN 0.285 nan 8.360 nan 0.000 0.458 234 Q N 0.627 120.408 119.800 -0.031 0.000 2.084 234 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 234 Q C 2.302 178.286 176.000 -0.028 0.000 0.978 234 Q CA 1.481 57.264 55.803 -0.034 0.000 0.844 234 Q CB -0.267 28.443 28.738 -0.046 0.000 0.898 234 Q HN 0.363 nan 8.270 nan 0.000 0.426 235 I N -0.420 120.134 120.570 -0.027 0.000 2.163 235 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 235 I C 1.997 178.106 176.117 -0.014 0.000 1.085 235 I CA 1.638 62.924 61.300 -0.024 0.000 1.347 235 I CB -0.543 37.444 38.000 -0.022 0.000 1.044 235 I HN 0.233 nan 8.210 nan 0.000 0.408 236 T N 0.124 114.672 114.554 -0.010 0.000 2.674 236 T HA -0.226 4.124 4.350 -0.000 0.000 0.265 236 T C 1.994 176.691 174.700 -0.006 0.000 1.039 236 T CA 1.436 63.534 62.100 -0.004 0.000 1.150 236 T CB -0.340 68.526 68.868 -0.003 0.000 0.864 236 T HN 0.280 nan 8.240 nan 0.000 0.427 237 R N 0.564 121.058 120.500 -0.010 0.000 2.094 237 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 237 R C 2.409 178.703 176.300 -0.010 0.000 1.137 237 R CA 1.640 57.733 56.100 -0.011 0.000 0.943 237 R CB -0.504 29.787 30.300 -0.015 0.000 0.850 237 R HN 0.393 nan 8.270 nan 0.000 0.433 238 I N 0.457 121.019 120.570 -0.012 0.000 2.315 238 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 238 I C 2.543 178.653 176.117 -0.012 0.000 1.117 238 I CA 1.168 62.460 61.300 -0.012 0.000 1.404 238 I CB -0.328 37.664 38.000 -0.013 0.000 1.071 238 I HN 0.316 nan 8.210 nan 0.000 0.419 239 A N 0.872 123.687 122.820 -0.008 0.000 1.902 239 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 239 A C 2.410 179.993 177.584 -0.001 0.000 1.181 239 A CA 1.532 53.568 52.037 -0.002 0.000 0.623 239 A CB -0.532 18.473 19.000 0.008 0.000 0.818 239 A HN 0.302 nan 8.150 nan 0.000 0.443 240 R N -0.744 119.756 120.500 -0.000 0.000 2.073 240 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 240 R C 2.520 178.819 176.300 -0.001 0.000 1.134 240 R CA 1.749 57.851 56.100 0.002 0.000 0.952 240 R CB -0.332 29.969 30.300 0.003 0.000 0.850 240 R HN 0.687 nan 8.270 nan 0.000 0.433 241 Q N -0.605 119.191 119.800 -0.006 0.000 2.084 241 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 241 Q C 1.967 177.956 176.000 -0.019 0.000 0.978 241 Q CA 1.903 57.701 55.803 -0.009 0.000 0.844 241 Q CB 0.006 28.736 28.738 -0.012 0.000 0.898 241 Q HN 0.295 nan 8.270 nan 0.000 0.426 242 T N 0.615 115.150 114.554 -0.031 0.000 2.821 242 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 242 T C 1.874 176.548 174.700 -0.042 0.000 1.046 242 T CA 1.033 63.096 62.100 -0.061 0.000 1.139 242 T CB -0.206 68.620 68.868 -0.069 0.000 0.871 242 T HN 0.375 nan 8.240 nan 0.000 0.454 243 A N 1.328 124.138 122.820 -0.015 0.000 1.972 243 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 243 A C 2.181 179.775 177.584 0.017 0.000 1.169 243 A CA 1.768 53.806 52.037 0.002 0.000 0.635 243 A CB -0.505 18.501 19.000 0.010 0.000 0.810 243 A HN 0.602 nan 8.150 nan 0.000 0.446 244 E N -0.304 119.907 120.200 0.017 0.000 2.072 244 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 244 E C 1.882 178.517 176.600 0.058 0.000 0.985 244 E CA 0.993 57.412 56.400 0.032 0.000 0.801 244 E CB -0.048 29.668 29.700 0.026 0.000 0.750 244 E HN 0.357 nan 8.360 nan 0.000 0.452 245 K N 0.296 120.726 120.400 0.049 0.000 2.057 245 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 245 K C 2.129 178.857 176.600 0.214 0.000 1.049 245 K CA 1.509 57.861 56.287 0.108 0.000 0.931 245 K CB -0.105 32.359 32.500 -0.059 0.000 0.714 245 K HN 0.272 nan 8.250 nan 0.000 0.440 246 V N -3.178 116.799 119.914 0.106 0.000 3.649 246 V HA 0.291 4.410 4.120 -0.000 0.000 0.275 246 V C 1.004 177.164 176.094 0.110 0.000 1.281 246 V CA 0.635 63.026 62.300 0.151 0.000 1.143 246 V CB -0.255 31.597 31.823 0.048 0.000 0.892 246 V HN 0.367 nan 8.190 nan 0.000 0.441 247 G N 0.540 109.390 108.800 0.084 0.000 2.147 247 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 247 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 247 G C -0.204 174.720 174.900 0.040 0.000 1.005 247 G CA 0.248 45.383 45.100 0.058 0.000 0.713 247 G HN 0.796 nan 8.290 nan 0.000 0.515 248 L N 0.769 122.012 121.223 0.035 0.000 2.525 248 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 248 L C 0.865 177.750 176.870 0.026 0.000 1.218 248 L CA 0.246 55.102 54.840 0.027 0.000 0.878 248 L CB 0.408 42.481 42.059 0.023 0.000 1.127 248 L HN 0.229 nan 8.230 nan 0.000 0.492 249 E N 6.759 126.973 120.200 0.024 0.000 2.452 249 E HA 0.189 4.539 4.350 -0.000 0.000 0.293 249 E C -0.221 176.392 176.600 0.022 0.000 1.535 249 E CA 0.139 56.552 56.400 0.022 0.000 1.816 249 E CB -0.413 29.299 29.700 0.020 0.000 1.494 249 E HN 0.506 nan 8.360 nan 0.000 0.464 250 R N 0.385 120.898 120.500 0.023 0.000 2.765 250 R HA 0.126 4.466 4.340 -0.000 0.000 0.277 250 R C -1.640 174.673 176.300 0.021 0.000 1.028 250 R CA -0.593 55.521 56.100 0.022 0.000 0.860 250 R CB 1.218 31.533 30.300 0.026 0.000 1.270 250 R HN -0.002 nan 8.270 nan 0.000 0.484 251 D N 2.357 122.769 120.400 0.020 0.000 2.225 251 D HA 0.288 4.927 4.640 -0.000 0.000 0.249 251 D C 0.024 176.336 176.300 0.021 0.000 1.052 251 D CA -0.294 53.717 54.000 0.018 0.000 0.909 251 D CB 1.316 42.126 40.800 0.016 0.000 1.186 251 D HN 0.229 nan 8.370 nan 0.000 0.431 252 I N 2.567 123.149 120.570 0.020 0.000 2.352 252 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 252 I C 0.545 176.674 176.117 0.020 0.000 1.036 252 I CA -0.285 61.028 61.300 0.022 0.000 1.336 252 I CB 0.449 38.461 38.000 0.020 0.000 1.407 252 I HN 0.159 nan 8.210 nan 0.000 0.497 253 M N 5.559 125.172 119.600 0.022 0.000 2.471 253 M HA 0.362 4.842 4.480 -0.000 0.000 0.309 253 M C 1.384 177.696 176.300 0.019 0.000 1.186 253 M CA -0.600 54.711 55.300 0.019 0.000 1.008 253 M CB 0.537 33.149 32.600 0.020 0.000 1.551 253 M HN 0.437 nan 8.290 nan 0.000 0.477 254 R N 1.059 121.568 120.500 0.015 0.000 2.127 254 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 254 R C 1.682 177.994 176.300 0.019 0.000 1.134 254 R CA 1.931 58.039 56.100 0.014 0.000 0.975 254 R CB -0.147 30.159 30.300 0.010 0.000 0.865 254 R HN 0.830 nan 8.270 nan 0.000 0.447 255 A N 0.229 123.062 122.820 0.023 0.000 2.172 255 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 255 A C 1.086 178.692 177.584 0.037 0.000 1.154 255 A CA 1.357 53.411 52.037 0.028 0.000 0.701 255 A CB -0.090 18.927 19.000 0.028 0.000 0.789 255 A HN 0.327 nan 8.150 nan 0.000 0.465 256 D N -0.743 119.679 120.400 0.037 0.000 2.333 256 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 256 D C -0.019 176.309 176.300 0.047 0.000 0.984 256 D CA 0.585 54.613 54.000 0.047 0.000 0.873 256 D CB 0.351 41.179 40.800 0.047 0.000 0.935 256 D HN 0.166 nan 8.370 nan 0.000 0.521 257 V N 2.311 122.246 119.914 0.036 0.000 2.294 257 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 257 V C 0.047 176.159 176.094 0.029 0.000 1.027 257 V CA -0.587 61.731 62.300 0.030 0.000 0.823 257 V CB 1.761 33.595 31.823 0.018 0.000 1.030 257 V HN -0.233 nan 8.190 nan 0.000 0.457 258 V N 6.645 126.581 119.914 0.037 0.000 2.370 258 V HA 0.496 4.616 4.120 -0.000 0.000 0.279 258 V C -0.340 175.773 176.094 0.031 0.000 1.029 258 V CA -0.521 61.801 62.300 0.038 0.000 0.870 258 V CB 1.597 33.454 31.823 0.057 0.000 0.984 258 V HN 0.627 nan 8.190 nan 0.000 0.451 259 L N 4.506 125.744 121.223 0.024 0.000 2.427 259 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 259 L C -0.386 176.501 176.870 0.029 0.000 0.989 259 L CA -0.004 54.850 54.840 0.025 0.000 0.865 259 L CB 1.430 43.497 42.059 0.013 0.000 1.209 259 L HN 0.626 nan 8.230 nan 0.000 0.430 260 D N 2.896 123.330 120.400 0.056 0.000 2.390 260 D HA 0.082 4.722 4.640 -0.000 0.000 0.249 260 D C 0.396 176.730 176.300 0.056 0.000 1.144 260 D CA 0.264 54.307 54.000 0.072 0.000 0.880 260 D CB 1.269 42.176 40.800 0.178 0.000 1.182 260 D HN 0.687 nan 8.370 nan 0.000 0.451 261 E N 2.289 122.473 120.200 -0.026 0.000 2.460 261 E HA 0.043 4.393 4.350 -0.000 0.000 0.200 261 E C 1.349 177.850 176.600 -0.164 0.000 1.011 261 E CA -0.111 56.254 56.400 -0.059 0.000 0.912 261 E CB 0.515 30.178 29.700 -0.062 0.000 0.953 261 E HN 0.357 nan 8.360 nan 0.000 0.494 262 R N 0.096 120.375 120.500 -0.368 0.000 2.357 262 R HA -0.033 4.307 4.340 -0.000 0.000 0.202 262 R C 0.497 176.225 176.300 -0.953 0.000 1.047 262 R CA 0.839 56.495 56.100 -0.740 0.000 1.034 262 R CB -0.016 29.627 30.300 -1.096 0.000 0.875 262 R HN 0.130 nan 8.270 nan 0.000 0.473 263 F N -1.861 118.021 119.950 -0.113 0.000 2.729 263 F HA 0.361 4.888 4.527 -0.000 0.000 0.315 263 F C 1.630 177.407 175.800 -0.038 0.000 1.102 263 F CA -0.423 57.495 58.000 -0.137 0.000 1.204 263 F CB 0.393 39.255 39.000 -0.231 0.000 1.052 263 F HN -0.099 nan 8.300 nan 0.000 0.551 264 A N 0.538 123.406 122.820 0.080 0.000 2.119 264 A HA 0.304 4.624 4.320 -0.000 0.000 0.216 264 A C 1.818 179.427 177.584 0.042 0.000 1.152 264 A CA 0.635 52.714 52.037 0.070 0.000 0.708 264 A CB -1.063 17.970 19.000 0.055 0.000 0.805 264 A HN 0.262 nan 8.150 nan 0.000 0.460 265 G N 0.150 108.966 108.800 0.027 0.000 2.562 265 G HA2 0.277 4.237 3.960 -0.000 0.000 0.233 265 G HA3 0.277 4.237 3.960 -0.000 0.000 0.233 265 G C -1.034 173.876 174.900 0.017 0.000 1.266 265 G CA -0.020 45.089 45.100 0.016 0.000 0.852 265 G HN 0.251 nan 8.290 nan 0.000 0.581 266 P HA 0.130 nan 4.420 nan 0.000 0.252 266 P C 0.127 177.435 177.300 0.012 0.000 1.218 266 P CA 0.638 63.742 63.100 0.006 0.000 0.807 266 P CB 0.925 32.629 31.700 0.006 0.000 1.072 267 E N -1.802 118.405 120.200 0.012 0.000 2.437 267 E HA 0.206 4.556 4.350 -0.000 0.000 0.280 267 E C -1.413 175.205 176.600 0.029 0.000 1.044 267 E CA -0.998 55.425 56.400 0.037 0.000 0.826 267 E CB 0.956 30.684 29.700 0.048 0.000 1.358 267 E HN -0.146 nan 8.360 nan 0.000 0.459 268 Y N 0.673 120.971 120.300 -0.004 0.000 2.620 268 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 268 Y C 1.148 177.047 175.900 -0.001 0.000 1.186 268 Y CA 1.859 59.950 58.100 -0.015 0.000 1.467 268 Y CB 0.421 38.885 38.460 0.006 0.000 1.262 268 Y HN 0.734 nan 8.280 nan 0.000 0.550 269 G N 4.635 112.863 108.800 -0.952 0.000 2.199 269 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 269 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 269 G C -0.509 174.216 174.900 -0.291 0.000 0.982 269 G CA 0.176 44.882 45.100 -0.658 0.000 0.632 269 G HN 0.699 nan 8.290 nan 0.000 0.529 270 L N 2.022 123.111 121.223 -0.223 0.000 2.356 270 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 270 L C -2.112 174.671 176.870 -0.146 0.000 0.996 270 L CA -2.315 52.442 54.840 -0.138 0.000 0.822 270 L CB 2.500 44.536 42.059 -0.039 0.000 1.256 270 L HN -0.065 nan 8.230 nan 0.000 0.413 271 P HA 0.208 nan 4.420 nan 0.000 0.279 271 P C -1.488 175.774 177.300 -0.063 0.000 1.252 271 P CA -0.557 62.467 63.100 -0.127 0.000 0.811 271 P CB 1.285 32.877 31.700 -0.180 0.000 1.035 272 N N 0.849 119.535 118.700 -0.023 0.000 2.563 272 N HA 0.154 4.894 4.740 -0.000 0.000 0.288 272 N C 0.601 176.086 175.510 -0.042 0.000 1.246 272 N CA -0.568 52.478 53.050 -0.007 0.000 0.946 272 N CB 0.900 39.414 38.487 0.045 0.000 1.213 272 N HN 0.252 nan 8.380 nan 0.000 0.578 273 E N 0.125 120.300 120.200 -0.042 0.000 2.204 273 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 273 E C 1.751 178.274 176.600 -0.128 0.000 0.990 273 E CA 1.164 57.521 56.400 -0.072 0.000 0.821 273 E CB -0.750 28.922 29.700 -0.047 0.000 0.750 273 E HN 0.862 nan 8.360 nan 0.000 0.477 274 G N 0.586 109.288 108.800 -0.163 0.000 2.403 274 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 274 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 274 G C 1.668 176.153 174.900 -0.692 0.000 1.154 274 G CA 1.186 45.968 45.100 -0.531 0.000 0.784 274 G HN 0.228 nan 8.290 nan 0.000 0.538 275 T N 1.822 116.216 114.554 -0.265 0.000 2.652 275 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 275 T C 2.419 177.056 174.700 -0.106 0.000 1.039 275 T CA 1.061 63.101 62.100 -0.100 0.000 1.153 275 T CB -0.289 68.571 68.868 -0.014 0.000 0.863 275 T HN 0.153 nan 8.240 nan 0.000 0.428 276 L N 0.726 121.893 121.223 -0.094 0.000 2.012 276 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 276 L C 2.835 179.687 176.870 -0.032 0.000 1.073 276 L CA 1.726 56.546 54.840 -0.033 0.000 0.748 276 L CB -0.634 41.362 42.059 -0.106 0.000 0.891 276 L HN 0.374 nan 8.230 nan 0.000 0.431 277 E N 0.480 120.619 120.200 -0.102 0.000 2.110 277 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 277 E C 2.198 178.736 176.600 -0.103 0.000 0.988 277 E CA 1.165 57.509 56.400 -0.094 0.000 0.804 277 E CB 0.029 29.662 29.700 -0.111 0.000 0.745 277 E HN 0.446 nan 8.360 nan 0.000 0.458 278 A N 0.899 123.629 122.820 -0.150 0.000 1.898 278 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 278 A C 2.150 179.678 177.584 -0.092 0.000 1.181 278 A CA 1.146 53.113 52.037 -0.118 0.000 0.620 278 A CB -0.515 18.425 19.000 -0.100 0.000 0.819 278 A HN 0.341 nan 8.150 nan 0.000 0.442 279 I N -1.034 119.502 120.570 -0.057 0.000 2.226 279 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 279 I C 2.818 178.904 176.117 -0.052 0.000 1.100 279 I CA 1.400 62.672 61.300 -0.047 0.000 1.374 279 I CB -0.279 37.731 38.000 0.018 0.000 1.057 279 I HN 0.280 nan 8.210 nan 0.000 0.413 280 R N 0.315 120.804 120.500 -0.017 0.000 2.073 280 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 280 R C 2.378 178.633 176.300 -0.075 0.000 1.134 280 R CA 1.194 57.279 56.100 -0.026 0.000 0.952 280 R CB -0.405 29.898 30.300 0.005 0.000 0.850 280 R HN 0.325 nan 8.270 nan 0.000 0.433 281 L N 0.288 121.451 121.223 -0.099 0.000 2.012 281 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 281 L C 2.543 179.311 176.870 -0.170 0.000 1.073 281 L CA 1.672 56.417 54.840 -0.159 0.000 0.748 281 L CB -0.429 41.529 42.059 -0.168 0.000 0.891 281 L HN 0.463 nan 8.230 nan 0.000 0.431 282 C N -0.307 118.906 119.300 -0.146 0.000 2.429 282 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 282 C C 3.049 177.973 174.990 -0.111 0.000 1.262 282 C CA 0.888 59.820 59.018 -0.144 0.000 1.733 282 C CB -0.860 26.779 27.740 -0.168 0.000 2.010 282 C HN 0.635 nan 8.230 nan 0.000 0.483 283 A N 0.465 123.227 122.820 -0.096 0.000 1.902 283 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 283 A C 2.266 179.806 177.584 -0.072 0.000 1.181 283 A CA 1.481 53.471 52.037 -0.077 0.000 0.623 283 A CB -0.579 18.372 19.000 -0.082 0.000 0.818 283 A HN 0.761 nan 8.150 nan 0.000 0.443 284 R N -0.636 119.814 120.500 -0.084 0.000 2.276 284 R HA -0.018 4.322 4.340 -0.000 0.000 0.203 284 R C 1.817 178.066 176.300 -0.085 0.000 1.017 284 R CA 1.430 57.484 56.100 -0.077 0.000 1.010 284 R CB -0.207 30.047 30.300 -0.077 0.000 0.900 284 R HN 0.732 nan 8.270 nan 0.000 0.469 285 T N -2.783 111.706 114.554 -0.107 0.000 2.990 285 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 285 T C 1.367 176.028 174.700 -0.065 0.000 1.039 285 T CA 0.044 62.085 62.100 -0.098 0.000 1.036 285 T CB 0.475 69.252 68.868 -0.151 0.000 0.994 285 T HN -0.033 nan 8.240 nan 0.000 0.489 286 E N 0.540 120.703 120.200 -0.063 0.000 2.571 286 E HA 0.287 4.637 4.350 -0.000 0.000 0.222 286 E C 1.451 178.035 176.600 -0.027 0.000 0.904 286 E CA 0.584 56.959 56.400 -0.041 0.000 1.157 286 E CB 0.833 30.505 29.700 -0.046 0.000 1.158 286 E HN 0.571 nan 8.360 nan 0.000 0.540 287 G N 2.494 111.274 108.800 -0.033 0.000 2.148 287 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 287 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 287 G C 0.249 175.141 174.900 -0.014 0.000 0.981 287 G CA 0.807 45.893 45.100 -0.024 0.000 0.670 287 G HN 0.267 nan 8.290 nan 0.000 0.528 288 M N 1.109 120.703 119.600 -0.010 0.000 2.088 288 M HA 0.677 5.157 4.480 -0.000 0.000 0.346 288 M C 0.131 176.447 176.300 0.026 0.000 1.111 288 M CA -0.727 54.591 55.300 0.029 0.000 1.017 288 M CB 0.467 33.101 32.600 0.057 0.000 1.568 288 M HN 0.113 nan 8.290 nan 0.000 0.445 289 L N 4.460 125.709 121.223 0.043 0.000 2.375 289 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 289 L C 0.350 177.286 176.870 0.110 0.000 1.107 289 L CA -0.350 54.498 54.840 0.013 0.000 0.806 289 L CB 1.523 43.557 42.059 -0.040 0.000 1.146 289 L HN 0.740 nan 8.230 nan 0.000 0.447 290 T N -2.625 111.924 114.554 -0.008 0.000 2.901 290 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 290 T C -1.068 173.598 174.700 -0.057 0.000 1.084 290 T CA -1.064 61.011 62.100 -0.042 0.000 1.008 290 T CB 2.150 70.939 68.868 -0.132 0.000 1.170 290 T HN 0.612 nan 8.240 nan 0.000 0.509 291 D N 0.062 120.444 120.400 -0.030 0.000 2.326 291 D HA 0.335 4.975 4.640 -0.000 0.000 0.251 291 D C -2.058 174.181 176.300 -0.101 0.000 1.023 291 D CA -2.109 51.855 54.000 -0.060 0.000 0.966 291 D CB 1.771 42.571 40.800 0.001 0.000 1.156 291 D HN 0.310 nan 8.370 nan 0.000 0.494 292 P HA -0.018 nan 4.420 nan 0.000 0.241 292 P C 1.206 178.268 177.300 -0.396 0.000 1.191 292 P CA 0.185 63.097 63.100 -0.313 0.000 0.771 292 P CB 0.491 31.877 31.700 -0.525 0.000 0.929 293 V N -2.007 117.667 119.914 -0.399 0.000 2.581 293 V HA -0.050 4.070 4.120 -0.000 0.000 0.240 293 V C 1.943 177.720 176.094 -0.529 0.000 1.054 293 V CA 1.520 63.480 62.300 -0.566 0.000 1.076 293 V CB -0.791 30.593 31.823 -0.732 0.000 0.748 293 V HN -0.043 nan 8.190 nan 0.000 0.474 294 Y N -0.244 120.028 120.300 -0.047 0.000 2.763 294 Y HA 0.238 4.788 4.550 -0.000 0.000 0.230 294 Y C 2.515 178.410 175.900 -0.007 0.000 1.030 294 Y CA -0.017 58.083 58.100 0.000 0.000 1.462 294 Y CB -0.621 37.855 38.460 0.027 0.000 1.299 294 Y HN -0.065 nan 8.280 nan 0.000 0.491 295 E N 0.598 120.908 120.200 0.184 0.000 2.118 295 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 295 E C 2.325 178.959 176.600 0.056 0.000 0.992 295 E CA 1.259 57.704 56.400 0.075 0.000 0.804 295 E CB -0.933 28.707 29.700 -0.100 0.000 0.741 295 E HN 0.625 nan 8.360 nan 0.000 0.458 296 G N 1.439 110.245 108.800 0.011 0.000 2.432 296 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 296 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 296 G C 1.601 176.528 174.900 0.044 0.000 1.135 296 G CA 0.748 45.844 45.100 -0.007 0.000 0.767 296 G HN 0.256 nan 8.290 nan 0.000 0.550 297 K N 0.790 121.229 120.400 0.065 0.000 2.116 297 K HA -0.023 4.296 4.320 -0.000 0.000 0.203 297 K C 2.967 179.604 176.600 0.061 0.000 1.052 297 K CA 1.275 57.626 56.287 0.108 0.000 0.952 297 K CB -0.052 32.508 32.500 0.100 0.000 0.729 297 K HN 0.437 nan 8.250 nan 0.000 0.446 298 S N 1.012 116.764 115.700 0.086 0.000 2.406 298 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 298 S C 2.014 176.701 174.600 0.146 0.000 1.020 298 S CA 0.885 59.141 58.200 0.094 0.000 0.965 298 S CB -0.176 63.092 63.200 0.112 0.000 0.798 298 S HN 0.124 nan 8.310 nan 0.000 0.488 299 M N 2.238 121.915 119.600 0.129 0.000 2.132 299 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 299 M C 1.977 178.227 176.300 -0.083 0.000 1.065 299 M CA 1.874 57.112 55.300 -0.104 0.000 1.122 299 M CB -1.136 31.322 32.600 -0.238 0.000 1.365 299 M HN 0.595 nan 8.290 nan 0.000 0.411 300 H N -1.104 117.860 119.070 -0.176 0.000 2.319 300 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 300 H C 1.854 176.869 175.328 -0.522 0.000 1.092 300 H CA 1.345 57.266 56.048 -0.212 0.000 1.302 300 H CB -0.372 29.337 29.762 -0.089 0.000 1.373 300 H HN 0.508 nan 8.280 nan 0.000 0.497 301 G N 0.865 109.119 108.800 -0.909 0.000 2.459 301 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 301 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 301 G C 1.837 176.330 174.900 -0.679 0.000 1.183 301 G CA 0.948 45.030 45.100 -1.697 0.000 0.776 301 G HN 0.485 nan 8.290 nan 0.000 0.552 302 M N -0.037 119.416 119.600 -0.245 0.000 2.117 302 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 302 M C 2.489 178.798 176.300 0.016 0.000 1.065 302 M CA 1.459 56.765 55.300 0.010 0.000 1.114 302 M CB -0.218 32.449 32.600 0.112 0.000 1.361 302 M HN 0.263 nan 8.290 nan 0.000 0.408 303 I N -0.061 120.480 120.570 -0.047 0.000 2.286 303 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 303 I C 2.238 178.373 176.117 0.030 0.000 1.115 303 I CA 1.109 62.413 61.300 0.005 0.000 1.392 303 I CB -0.426 37.578 38.000 0.005 0.000 1.065 303 I HN 0.304 nan 8.210 nan 0.000 0.418 304 E N 0.705 120.902 120.200 -0.006 0.000 2.072 304 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 304 E C 2.208 178.820 176.600 0.021 0.000 0.985 304 E CA 1.345 57.781 56.400 0.060 0.000 0.801 304 E CB -0.168 29.626 29.700 0.155 0.000 0.750 304 E HN 0.328 nan 8.360 nan 0.000 0.452 305 M N -0.794 118.769 119.600 -0.062 0.000 2.108 305 M HA -0.192 4.287 4.480 -0.000 0.000 0.261 305 M C 2.104 178.342 176.300 -0.104 0.000 1.066 305 M CA 1.168 56.358 55.300 -0.184 0.000 1.107 305 M CB -0.207 32.131 32.600 -0.436 0.000 1.356 305 M HN 0.012 nan 8.290 nan 0.000 0.406 306 V N -0.158 119.804 119.914 0.080 0.000 2.295 306 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 306 V C 2.337 178.466 176.094 0.060 0.000 1.049 306 V CA 2.010 64.399 62.300 0.149 0.000 1.024 306 V CB -0.782 31.134 31.823 0.155 0.000 0.648 306 V HN 0.456 nan 8.190 nan 0.000 0.447 307 R N 0.440 120.968 120.500 0.046 0.000 2.091 307 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 307 R C 1.907 178.217 176.300 0.017 0.000 1.136 307 R CA 1.872 57.992 56.100 0.034 0.000 0.959 307 R CB -0.222 30.108 30.300 0.049 0.000 0.856 307 R HN 0.515 nan 8.270 nan 0.000 0.437 308 N N -0.434 118.269 118.700 0.006 0.000 2.521 308 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 308 N C 0.643 176.137 175.510 -0.027 0.000 1.146 308 N CA 1.140 54.183 53.050 -0.012 0.000 0.893 308 N CB 0.587 39.061 38.487 -0.021 0.000 0.975 308 N HN 0.483 nan 8.380 nan 0.000 0.451 309 G N 0.964 109.751 108.800 -0.021 0.000 2.176 309 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 309 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 309 G C 0.672 175.540 174.900 -0.053 0.000 1.024 309 G CA 0.407 45.499 45.100 -0.015 0.000 0.755 309 G HN 0.439 nan 8.290 nan 0.000 0.507 310 E N -1.306 118.806 120.200 -0.146 0.000 2.358 310 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 310 E C 0.274 176.672 176.600 -0.337 0.000 1.010 310 E CA 0.212 56.453 56.400 -0.265 0.000 0.856 310 E CB 0.140 29.610 29.700 -0.383 0.000 0.795 310 E HN 0.526 nan 8.360 nan 0.000 0.504 311 F N 1.038 120.918 119.950 -0.118 0.000 2.404 311 F HA 0.297 4.824 4.527 -0.000 0.000 0.339 311 F C -1.972 173.806 175.800 -0.036 0.000 1.105 311 F CA -3.277 54.627 58.000 -0.159 0.000 1.087 311 F CB 0.631 39.534 39.000 -0.163 0.000 1.143 311 F HN -0.252 nan 8.300 nan 0.000 0.491 312 P HA -0.010 nan 4.420 nan 0.000 0.267 312 P C -0.471 176.917 177.300 0.147 0.000 1.200 312 P CA -0.262 62.941 63.100 0.172 0.000 0.772 312 P CB 0.465 32.285 31.700 0.200 0.000 0.855 313 E N 1.347 121.602 120.200 0.092 0.000 2.465 313 E HA 0.183 4.533 4.350 -0.000 0.000 0.260 313 E C 1.063 177.706 176.600 0.071 0.000 0.980 313 E CA 0.950 57.385 56.400 0.058 0.000 0.927 313 E CB -0.406 29.317 29.700 0.038 0.000 0.934 313 E HN 0.742 nan 8.360 nan 0.000 0.459 314 G N 3.012 111.843 108.800 0.052 0.000 2.194 314 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 314 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 314 G C 0.226 175.240 174.900 0.190 0.000 0.987 314 G CA 0.127 45.306 45.100 0.132 0.000 0.635 314 G HN 0.574 nan 8.290 nan 0.000 0.520 315 S N 0.903 116.696 115.700 0.153 0.000 2.568 315 S HA 0.444 4.914 4.470 -0.000 0.000 0.282 315 S C 0.643 175.357 174.600 0.190 0.000 1.338 315 S CA 0.067 58.378 58.200 0.185 0.000 1.045 315 S CB 0.777 64.110 63.200 0.222 0.000 0.873 315 S HN 0.470 nan 8.310 nan 0.000 0.516 316 R N 1.677 122.295 120.500 0.195 0.000 2.265 316 R HA 0.450 4.790 4.340 -0.000 0.000 0.328 316 R C -1.353 175.122 176.300 0.292 0.000 0.969 316 R CA -0.457 55.818 56.100 0.291 0.000 0.832 316 R CB 1.230 31.567 30.300 0.061 0.000 1.139 316 R HN 0.336 nan 8.270 nan 0.000 0.457 317 V N 5.078 125.148 119.914 0.261 0.000 2.384 317 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 317 V C -0.446 175.759 176.094 0.185 0.000 1.020 317 V CA -0.877 61.471 62.300 0.080 0.000 0.850 317 V CB 1.661 33.289 31.823 -0.325 0.000 0.987 317 V HN 0.496 nan 8.190 nan 0.000 0.436 318 L N 6.299 127.548 121.223 0.044 0.000 2.259 318 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 318 L C -0.655 176.255 176.870 0.066 0.000 1.051 318 L CA -0.203 54.576 54.840 -0.101 0.000 0.824 318 L CB 0.402 42.156 42.059 -0.508 0.000 1.206 318 L HN 0.652 nan 8.230 nan 0.000 0.429 319 Y N 4.755 125.078 120.300 0.038 0.000 2.359 319 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 319 Y C 0.097 176.061 175.900 0.106 0.000 1.058 319 Y CA -0.501 57.634 58.100 0.058 0.000 1.244 319 Y CB 0.990 39.480 38.460 0.050 0.000 1.187 319 Y HN 0.719 nan 8.280 nan 0.000 0.510 320 A N 6.487 129.027 122.820 -0.466 0.000 2.280 320 A HA 0.210 4.530 4.320 -0.000 0.000 0.320 320 A C -1.164 176.181 177.584 -0.398 0.000 1.366 320 A CA -0.559 51.353 52.037 -0.207 0.000 0.938 320 A CB -0.555 18.351 19.000 -0.155 0.000 1.157 320 A HN 0.976 nan 8.150 nan 0.000 0.536 321 H N 3.666 122.677 119.070 -0.099 0.000 2.761 321 H HA 0.377 4.933 4.556 -0.000 0.000 0.284 321 H C 0.350 175.709 175.328 0.051 0.000 1.105 321 H CA -0.702 55.383 56.048 0.062 0.000 1.352 321 H CB 0.432 30.381 29.762 0.311 0.000 1.423 321 H HN 0.653 nan 8.280 nan 0.000 0.464 322 L N 4.510 125.875 121.223 0.237 0.000 2.552 322 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 322 L C 1.454 178.439 176.870 0.193 0.000 1.146 322 L CA 0.568 55.495 54.840 0.146 0.000 0.858 322 L CB -0.409 41.614 42.059 -0.060 0.000 0.969 322 L HN 0.994 nan 8.230 nan 0.000 0.451 323 G N -0.749 108.287 108.800 0.394 0.000 2.384 323 G HA2 0.126 4.086 3.960 -0.000 0.000 0.200 323 G HA3 0.126 4.086 3.960 -0.000 0.000 0.200 323 G C 0.492 175.539 174.900 0.245 0.000 1.205 323 G CA -0.482 44.755 45.100 0.228 0.000 1.116 323 G HN 0.425 nan 8.290 nan 0.000 0.547 324 G N -2.166 106.722 108.800 0.146 0.000 2.199 324 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.254 324 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.254 324 G C 1.631 176.595 174.900 0.108 0.000 0.982 324 G CA 1.543 46.737 45.100 0.157 0.000 0.632 324 G HN 1.885 nan 8.290 nan 0.000 0.529 325 V N 1.755 121.709 119.914 0.066 0.000 2.324 325 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 325 V C 0.845 176.895 176.094 -0.074 0.000 1.060 325 V CA 2.842 65.131 62.300 -0.018 0.000 1.042 325 V CB -1.145 30.640 31.823 -0.062 0.000 0.650 325 V HN 0.427 nan 8.190 nan 0.000 0.450 326 P HA -0.188 nan 4.420 nan 0.000 0.218 326 P C 1.570 178.876 177.300 0.009 0.000 1.146 326 P CA 1.840 64.882 63.100 -0.097 0.000 0.813 326 P CB -0.158 31.495 31.700 -0.078 0.000 0.778 327 A N -0.924 121.933 122.820 0.061 0.000 2.070 327 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 327 A C 1.962 179.684 177.584 0.229 0.000 1.159 327 A CA 1.046 53.168 52.037 0.141 0.000 0.656 327 A CB -1.499 17.608 19.000 0.177 0.000 0.800 327 A HN 0.084 nan 8.150 nan 0.000 0.453 328 L N 0.915 122.206 121.223 0.114 0.000 2.089 328 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 328 L C 1.925 178.936 176.870 0.235 0.000 1.079 328 L CA 1.754 56.665 54.840 0.119 0.000 0.758 328 L CB -1.118 40.889 42.059 -0.087 0.000 0.891 328 L HN 0.463 nan 8.230 nan 0.000 0.433 329 N N -0.525 118.268 118.700 0.154 0.000 2.364 329 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 329 N C 1.596 177.229 175.510 0.205 0.000 1.022 329 N CA 1.267 54.408 53.050 0.151 0.000 0.883 329 N CB -0.189 38.348 38.487 0.083 0.000 0.965 329 N HN 0.468 nan 8.380 nan 0.000 0.438 330 G N -1.199 107.752 108.800 0.251 0.000 2.920 330 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 330 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 330 G C 0.067 175.057 174.900 0.151 0.000 1.159 330 G CA 0.053 45.292 45.100 0.231 0.000 0.784 330 G HN 0.288 nan 8.290 nan 0.000 0.535 331 Y N 0.540 121.053 120.300 0.354 0.000 2.672 331 Y HA 0.182 4.732 4.550 -0.000 0.000 0.272 331 Y C 2.025 178.159 175.900 0.390 0.000 1.055 331 Y CA -0.555 57.765 58.100 0.367 0.000 1.151 331 Y CB 0.236 38.861 38.460 0.276 0.000 1.190 331 Y HN 0.204 nan 8.280 nan 0.000 0.574 332 S N -0.633 115.312 115.700 0.410 0.000 2.359 332 S HA -0.284 4.185 4.470 -0.000 0.000 0.224 332 S C 1.914 176.702 174.600 0.314 0.000 1.035 332 S CA 1.310 59.714 58.200 0.341 0.000 1.018 332 S CB -0.741 62.601 63.200 0.237 0.000 0.876 332 S HN 0.482 nan 8.310 nan 0.000 0.448 333 F N 2.422 122.464 119.950 0.155 0.000 2.126 333 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 333 F C 2.057 177.882 175.800 0.042 0.000 1.096 333 F CA 1.201 59.253 58.000 0.087 0.000 1.255 333 F CB -0.272 38.760 39.000 0.053 0.000 0.997 333 F HN 0.125 nan 8.300 nan 0.000 0.479 334 I N -0.542 120.106 120.570 0.130 0.000 2.335 334 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 334 I C 1.519 177.378 176.117 -0.431 0.000 1.129 334 I CA 1.580 62.755 61.300 -0.208 0.000 1.402 334 I CB -1.541 36.200 38.000 -0.430 0.000 1.069 334 I HN 0.089 nan 8.210 nan 0.000 0.424 335 F N 0.811 120.767 119.950 0.009 0.000 2.639 335 F HA 0.185 4.712 4.527 -0.000 0.000 0.302 335 F C 2.089 177.852 175.800 -0.063 0.000 1.097 335 F CA -0.374 57.610 58.000 -0.026 0.000 1.294 335 F CB -0.480 38.524 39.000 0.007 0.000 1.027 335 F HN 0.055 nan 8.300 nan 0.000 0.550 336 R N -0.052 120.443 120.500 -0.010 0.000 2.159 336 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 336 R C 0.102 176.372 176.300 -0.049 0.000 1.131 336 R CA 1.942 58.004 56.100 -0.064 0.000 0.982 336 R CB -0.426 29.729 30.300 -0.242 0.000 0.868 336 R HN 0.182 nan 8.270 nan 0.000 0.453 337 D N 0.187 120.553 120.400 -0.056 0.000 2.479 337 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 337 D C 0.417 176.720 176.300 0.005 0.000 1.177 337 D CA 0.787 54.766 54.000 -0.035 0.000 0.830 337 D CB 1.331 42.093 40.800 -0.064 0.000 1.014 337 D HN 0.481 nan 8.370 nan 0.000 0.503 338 G N 0.000 108.835 108.800 0.059 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.156 45.100 0.094 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925