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 1tz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVP DXXXXXXXRS 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 0.440 119.175 118.700 0.059 0.000 2.701 2 N HA 0.392 5.132 4.740 0.000 0.000 0.258 2 N C -1.039 174.556 175.510 0.141 0.000 1.262 2 N CA -0.522 52.570 53.050 0.070 0.000 0.780 2 N CB 1.516 40.029 38.487 0.043 0.000 1.380 2 N HN 0.820 nan 8.380 nan 0.000 0.548 3 L N 2.385 123.686 121.223 0.131 0.000 2.240 3 L HA 0.236 4.576 4.340 0.000 0.000 0.211 3 L C 1.435 178.474 176.870 0.281 0.000 1.106 3 L CA 1.662 56.615 54.840 0.189 0.000 0.793 3 L CB -0.115 41.969 42.059 0.041 0.000 0.927 3 L HN 0.544 nan 8.230 nan 0.000 0.446 4 Q N 0.160 120.061 119.800 0.168 0.000 2.443 4 Q HA -0.119 4.221 4.340 0.000 0.000 0.213 4 Q C 2.366 178.426 176.000 0.099 0.000 0.982 4 Q CA 1.612 57.499 55.803 0.139 0.000 0.894 4 Q CB -0.796 27.984 28.738 0.071 0.000 0.947 4 Q HN 0.608 nan 8.270 nan 0.000 0.480 5 R N 0.219 120.748 120.500 0.047 0.000 2.115 5 R HA 0.006 4.346 4.340 0.000 0.000 0.230 5 R C 0.377 176.518 176.300 -0.265 0.000 1.111 5 R CA 1.117 57.105 56.100 -0.187 0.000 0.976 5 R CB -0.991 29.068 30.300 -0.401 0.000 0.870 5 R HN 0.221 nan 8.270 nan 0.000 0.445 6 F N 1.916 121.936 119.950 0.117 0.000 2.411 6 F HA 0.411 4.938 4.527 0.000 0.000 0.350 6 F C -1.701 174.244 175.800 0.241 0.000 1.114 6 F CA -3.246 54.865 58.000 0.184 0.000 1.135 6 F CB 1.451 40.577 39.000 0.209 0.000 1.120 6 F HN 0.037 nan 8.300 nan 0.000 0.495 7 P HA 0.076 nan 4.420 nan 0.000 0.269 7 P C -0.840 176.468 177.300 0.014 0.000 1.209 7 P CA -0.385 62.794 63.100 0.132 0.000 0.776 7 P CB 1.112 32.865 31.700 0.088 0.000 0.876 8 R N 2.353 122.751 120.500 -0.170 0.000 2.439 8 R HA 0.303 4.644 4.340 0.000 0.000 0.310 8 R C -1.335 174.825 176.300 -0.232 0.000 0.955 8 R CA -0.816 55.008 56.100 -0.462 0.000 0.853 8 R CB 0.807 30.748 30.300 -0.599 0.000 1.171 8 R HN 0.482 nan 8.270 nan 0.000 0.449 9 Y N 6.352 126.494 120.300 -0.264 0.000 2.383 9 Y HA 0.335 4.885 4.550 0.000 0.000 0.344 9 Y C -2.049 173.754 175.900 -0.161 0.000 0.986 9 Y CA -2.138 55.866 58.100 -0.160 0.000 1.175 9 Y CB 1.327 39.714 38.460 -0.122 0.000 1.152 9 Y HN 0.509 nan 8.280 nan 0.000 0.511 10 P HA 0.055 nan 4.420 nan 0.000 0.265 10 P C -0.291 177.005 177.300 -0.007 0.000 1.222 10 P CA 0.787 63.800 63.100 -0.145 0.000 0.767 10 P CB 0.477 32.054 31.700 -0.204 0.000 0.801 11 L N 1.741 122.934 121.223 -0.049 0.000 3.086 11 L HA 0.174 4.514 4.340 0.000 0.000 0.274 11 L C 0.955 177.678 176.870 -0.245 0.000 1.184 11 L CA 0.089 54.862 54.840 -0.112 0.000 1.002 11 L CB 0.456 42.472 42.059 -0.072 0.000 1.383 11 L HN 0.348 nan 8.230 nan 0.000 0.582 12 T N -4.412 110.010 114.554 -0.221 0.000 2.938 12 T HA 0.411 4.761 4.350 0.000 0.000 0.285 12 T C 0.559 175.099 174.700 -0.266 0.000 1.028 12 T CA -0.485 61.440 62.100 -0.291 0.000 1.005 12 T CB 1.189 69.969 68.868 -0.147 0.000 1.157 12 T HN -0.142 nan 8.240 nan 0.000 0.550 13 F N 1.056 120.986 119.950 -0.033 0.000 2.456 13 F HA 0.454 4.981 4.527 0.000 0.000 0.298 13 F C 1.888 177.670 175.800 -0.030 0.000 1.104 13 F CA 0.882 58.864 58.000 -0.029 0.000 1.435 13 F CB -0.524 38.465 39.000 -0.018 0.000 1.078 13 F HN 1.195 nan 8.300 nan 0.000 0.546 14 G N -1.369 107.502 108.800 0.119 0.000 2.340 14 G HA2 0.151 4.111 3.960 0.000 0.000 0.282 14 G HA3 0.151 4.111 3.960 0.000 0.000 0.282 14 G C -2.901 172.026 174.900 0.045 0.000 1.312 14 G CA -1.344 43.791 45.100 0.057 0.000 0.942 14 G HN -0.220 nan 8.290 nan 0.000 0.495 15 P HA 0.280 nan 4.420 nan 0.000 0.266 15 P C 0.479 177.797 177.300 0.030 0.000 1.186 15 P CA 0.564 63.665 63.100 0.002 0.000 0.767 15 P CB 0.297 31.987 31.700 -0.016 0.000 0.820 16 T N 0.828 115.399 114.554 0.028 0.000 2.845 16 T HA 0.441 4.791 4.350 0.000 0.000 0.288 16 T C -2.307 172.423 174.700 0.049 0.000 0.980 16 T CA -2.147 59.991 62.100 0.064 0.000 1.071 16 T CB 0.630 69.558 68.868 0.100 0.000 0.941 16 T HN 0.205 nan 8.240 nan 0.000 0.487 17 P HA 0.351 nan 4.420 nan 0.000 0.272 17 P C -0.660 176.694 177.300 0.089 0.000 1.223 17 P CA -0.523 62.616 63.100 0.065 0.000 0.784 17 P CB 0.816 32.554 31.700 0.063 0.000 0.923 18 I N 1.881 122.515 120.570 0.106 0.000 2.441 18 I HA 0.312 4.482 4.170 0.000 0.000 0.295 18 I C 0.368 176.615 176.117 0.217 0.000 0.994 18 I CA -0.584 60.813 61.300 0.162 0.000 1.144 18 I CB 1.611 39.713 38.000 0.170 0.000 1.314 18 I HN 0.271 nan 8.210 nan 0.000 0.445 19 Q N 7.064 127.008 119.800 0.240 0.000 2.347 19 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 19 Q C -2.598 173.496 176.000 0.157 0.000 1.064 19 Q CA -1.900 54.015 55.803 0.187 0.000 0.800 19 Q CB 2.769 31.577 28.738 0.117 0.000 1.304 19 Q HN 0.332 nan 8.270 nan 0.000 0.438 20 P HA 0.099 nan 4.420 nan 0.000 0.275 20 P C -0.681 176.513 177.300 -0.177 0.000 1.228 20 P CA -0.119 62.778 63.100 -0.338 0.000 0.786 20 P CB 0.961 32.430 31.700 -0.384 0.000 0.927 21 L N 2.094 123.197 121.223 -0.201 0.000 2.719 21 L HA 0.284 4.624 4.340 0.000 0.000 0.236 21 L C 1.739 178.548 176.870 -0.101 0.000 1.221 21 L CA -0.473 54.307 54.840 -0.100 0.000 1.048 21 L CB 0.255 42.272 42.059 -0.070 0.000 1.364 21 L HN 0.373 nan 8.230 nan 0.000 0.447 22 A N 1.078 123.838 122.820 -0.099 0.000 1.933 22 A HA -0.134 4.186 4.320 0.000 0.000 0.218 22 A C 2.390 179.960 177.584 -0.024 0.000 1.175 22 A CA 1.259 53.259 52.037 -0.062 0.000 0.628 22 A CB -0.128 18.838 19.000 -0.056 0.000 0.814 22 A HN 0.586 nan 8.150 nan 0.000 0.444 23 R N -1.213 119.273 120.500 -0.024 0.000 2.062 23 R HA -0.080 4.260 4.340 0.000 0.000 0.231 23 R C 2.154 178.461 176.300 0.012 0.000 1.136 23 R CA 1.412 57.509 56.100 -0.005 0.000 0.948 23 R CB -0.770 29.518 30.300 -0.020 0.000 0.845 23 R HN 0.471 nan 8.270 nan 0.000 0.430 24 L N 1.201 122.412 121.223 -0.020 0.000 2.042 24 L HA -0.161 4.179 4.340 0.000 0.000 0.210 24 L C 2.132 179.023 176.870 0.035 0.000 1.076 24 L CA 1.801 56.635 54.840 -0.010 0.000 0.749 24 L CB -0.521 41.501 42.059 -0.063 0.000 0.893 24 L HN 0.024 nan 8.230 nan 0.000 0.432 25 S N -0.421 115.281 115.700 0.003 0.000 2.359 25 S HA -0.281 4.189 4.470 0.000 0.000 0.224 25 S C 1.959 176.572 174.600 0.021 0.000 1.035 25 S CA 1.849 60.052 58.200 0.005 0.000 1.018 25 S CB -0.395 62.807 63.200 0.004 0.000 0.876 25 S HN 0.500 nan 8.310 nan 0.000 0.448 26 K N 0.475 120.895 120.400 0.032 0.000 2.002 26 K HA -0.236 4.084 4.320 0.000 0.000 0.209 26 K C 2.130 178.754 176.600 0.039 0.000 1.048 26 K CA 1.853 58.158 56.287 0.030 0.000 0.930 26 K CB -0.379 32.140 32.500 0.032 0.000 0.714 26 K HN 0.440 nan 8.250 nan 0.000 0.438 27 H N 0.557 119.615 119.070 -0.020 0.000 2.394 27 H HA -0.119 4.437 4.556 0.000 0.000 0.297 27 H C 1.663 176.982 175.328 -0.016 0.000 1.113 27 H CA 2.126 58.163 56.048 -0.018 0.000 1.277 27 H CB -0.090 29.658 29.762 -0.023 0.000 1.370 27 H HN 0.210 nan 8.280 nan 0.000 0.506 28 L N -1.336 119.907 121.223 0.034 0.000 2.552 28 L HA 0.129 4.469 4.340 0.000 0.000 0.227 28 L C 1.730 178.573 176.870 -0.046 0.000 1.146 28 L CA 0.718 55.552 54.840 -0.009 0.000 0.858 28 L CB 0.248 42.334 42.059 0.044 0.000 0.969 28 L HN 0.717 nan 8.230 nan 0.000 0.451 29 G N -1.749 107.019 108.800 -0.053 0.000 2.318 29 G HA2 -0.133 3.827 3.960 0.000 0.000 0.172 29 G HA3 -0.133 3.827 3.960 0.000 0.000 0.172 29 G C 0.896 175.773 174.900 -0.039 0.000 1.002 29 G CA -0.283 44.787 45.100 -0.049 0.000 0.697 29 G HN 0.375 nan 8.290 nan 0.000 0.483 30 G N 0.144 108.922 108.800 -0.036 0.000 2.196 30 G HA2 -0.364 3.596 3.960 0.000 0.000 0.268 30 G HA3 -0.364 3.596 3.960 0.000 0.000 0.268 30 G C 1.142 175.981 174.900 -0.102 0.000 0.975 30 G CA 1.777 46.852 45.100 -0.042 0.000 0.648 30 G HN 0.835 nan 8.290 nan 0.000 0.538 31 K N -0.870 119.469 120.400 -0.101 0.000 2.167 31 K HA 0.260 4.580 4.320 0.000 0.000 0.203 31 K C 0.815 177.278 176.600 -0.228 0.000 1.052 31 K CA 1.130 57.341 56.287 -0.126 0.000 0.956 31 K CB 0.386 32.853 32.500 -0.055 0.000 0.735 31 K HN 0.322 nan 8.250 nan 0.000 0.451 32 V N 2.386 122.174 119.914 -0.210 0.000 2.495 32 V HA 0.134 4.254 4.120 0.000 0.000 0.298 32 V C -0.591 175.355 176.094 -0.246 0.000 1.031 32 V CA -0.979 61.180 62.300 -0.236 0.000 0.871 32 V CB 1.508 33.262 31.823 -0.115 0.000 0.988 32 V HN 0.220 nan 8.190 nan 0.000 0.432 33 H N 5.387 124.472 119.070 0.025 0.000 2.782 33 H HA 0.441 4.997 4.556 0.000 0.000 0.285 33 H C -0.399 175.017 175.328 0.146 0.000 1.093 33 H CA -0.181 55.905 56.048 0.062 0.000 1.410 33 H CB 0.865 30.721 29.762 0.156 0.000 1.439 33 H HN 0.425 nan 8.280 nan 0.000 0.469 34 L N 4.141 125.434 121.223 0.117 0.000 2.312 34 L HA 0.327 4.667 4.340 0.000 0.000 0.281 34 L C -0.489 176.432 176.870 0.085 0.000 1.070 34 L CA -0.565 54.352 54.840 0.128 0.000 0.805 34 L CB 0.526 42.586 42.059 0.003 0.000 1.174 34 L HN 0.437 nan 8.230 nan 0.000 0.434 35 Y N 0.824 121.205 120.300 0.135 0.000 2.634 35 Y HA 0.783 5.333 4.550 0.000 0.000 0.340 35 Y C -0.069 175.914 175.900 0.138 0.000 1.058 35 Y CA -1.083 57.111 58.100 0.157 0.000 1.081 35 Y CB 2.113 40.714 38.460 0.235 0.000 1.295 35 Y HN 0.532 nan 8.280 nan 0.000 0.487 36 A N 1.364 124.377 122.820 0.323 0.000 2.422 36 A HA 0.691 5.011 4.320 0.000 0.000 0.302 36 A C -1.480 176.253 177.584 0.248 0.000 1.041 36 A CA -0.941 51.287 52.037 0.318 0.000 0.708 36 A CB 1.508 20.707 19.000 0.331 0.000 1.257 36 A HN 0.642 nan 8.150 nan 0.000 0.414 37 K N 1.922 122.462 120.400 0.234 0.000 2.293 37 K HA 0.354 4.674 4.320 0.000 0.000 0.267 37 K C -0.444 176.301 176.600 0.241 0.000 1.010 37 K CA -0.659 55.748 56.287 0.198 0.000 0.875 37 K CB 0.592 33.218 32.500 0.211 0.000 1.106 37 K HN 0.583 nan 8.250 nan 0.000 0.450 38 R N 3.979 124.589 120.500 0.183 0.000 3.688 38 R HA 0.016 4.356 4.340 0.000 0.000 0.194 38 R C 0.135 176.508 176.300 0.121 0.000 1.677 38 R CA -0.034 56.149 56.100 0.138 0.000 1.351 38 R CB -0.019 30.336 30.300 0.092 0.000 1.338 38 R HN 0.702 nan 8.270 nan 0.000 0.731 39 E N 1.211 121.511 120.200 0.166 0.000 2.204 39 E HA -0.167 4.183 4.350 0.000 0.000 0.194 39 E C 1.070 177.717 176.600 0.079 0.000 0.989 39 E CA 1.080 57.578 56.400 0.164 0.000 0.824 39 E CB 0.135 29.985 29.700 0.250 0.000 0.756 39 E HN 0.538 nan 8.360 nan 0.000 0.477 40 D N -0.327 120.061 120.400 -0.021 0.000 2.384 40 D HA -0.128 4.512 4.640 0.000 0.000 0.222 40 D C 0.812 177.100 176.300 -0.020 0.000 0.976 40 D CA 0.365 54.303 54.000 -0.103 0.000 0.915 40 D CB -0.354 40.165 40.800 -0.467 0.000 0.896 40 D HN 0.080 nan 8.370 nan 0.000 0.523 41 C N 1.436 120.761 119.300 0.041 0.000 3.098 41 C HA 0.184 4.644 4.460 0.000 0.000 0.265 41 C C 1.666 176.785 174.990 0.216 0.000 1.572 41 C CA -0.545 58.549 59.018 0.127 0.000 1.788 41 C CB -1.063 26.735 27.740 0.097 0.000 2.982 41 C HN 0.384 nan 8.230 nan 0.000 0.532 42 N N 0.765 119.547 118.700 0.136 0.000 2.515 42 N HA -0.013 4.727 4.740 0.000 0.000 0.185 42 N C 0.137 175.571 175.510 -0.127 0.000 1.109 42 N CA 0.765 53.872 53.050 0.094 0.000 0.903 42 N CB 0.203 38.713 38.487 0.038 0.000 0.969 42 N HN 0.432 nan 8.380 nan 0.000 0.450 43 S N -2.767 112.817 115.700 -0.194 0.000 2.565 43 S HA 0.585 5.055 4.470 0.000 0.000 0.269 43 S C 0.320 174.642 174.600 -0.464 0.000 1.153 43 S CA -0.350 57.421 58.200 -0.714 0.000 0.835 43 S CB 0.962 63.922 63.200 -0.401 0.000 1.122 43 S HN 0.165 nan 8.310 nan 0.000 0.462 44 G N 1.292 109.701 108.800 -0.651 0.000 2.985 44 G HA2 0.220 4.180 3.960 0.000 0.000 0.209 44 G HA3 0.220 4.180 3.960 0.000 0.000 0.209 44 G C 0.149 174.957 174.900 -0.154 0.000 1.165 44 G CA -0.018 45.031 45.100 -0.084 0.000 0.776 44 G HN 0.595 nan 8.290 nan 0.000 0.541 45 L N 1.524 122.610 121.223 -0.227 0.000 2.356 45 L HA 0.420 4.760 4.340 0.000 0.000 0.282 45 L C 1.121 177.908 176.870 -0.138 0.000 1.132 45 L CA -0.311 54.421 54.840 -0.181 0.000 0.923 45 L CB 0.459 42.395 42.059 -0.205 0.000 1.278 45 L HN 0.187 nan 8.230 nan 0.000 0.436 46 A N 3.294 125.995 122.820 -0.200 0.000 2.511 46 A HA -0.261 4.059 4.320 0.000 0.000 0.297 46 A C 0.818 178.325 177.584 -0.128 0.000 1.476 46 A CA 1.052 52.922 52.037 -0.279 0.000 0.757 46 A CB -1.850 17.080 19.000 -0.117 0.000 1.072 46 A HN 0.852 nan 8.150 nan 0.000 0.413 47 F N -3.920 116.032 119.950 0.002 0.000 2.666 47 F HA -0.222 4.305 4.527 0.000 0.000 0.458 47 F C 2.154 177.947 175.800 -0.011 0.000 0.561 47 F CA 1.631 59.637 58.000 0.010 0.000 1.129 47 F CB -1.819 37.191 39.000 0.017 0.000 1.751 47 F HN 2.229 nan 8.300 nan 0.000 0.275 48 G N -0.123 108.744 108.800 0.111 0.000 2.632 48 G HA2 0.275 4.235 3.960 0.000 0.000 0.322 48 G HA3 0.275 4.235 3.960 0.000 0.000 0.322 48 G C 1.219 176.163 174.900 0.074 0.000 1.326 48 G CA 1.487 46.614 45.100 0.044 0.000 0.986 48 G HN 2.233 nan 8.290 nan 0.000 0.541 49 G N -2.066 106.767 108.800 0.055 0.000 2.331 49 G HA2 0.395 4.355 3.960 0.000 0.000 0.402 49 G HA3 0.395 4.355 3.960 0.000 0.000 0.402 49 G C 0.664 175.623 174.900 0.099 0.000 1.275 49 G CA 0.722 45.863 45.100 0.069 0.000 1.003 49 G HN 2.060 nan 8.290 nan 0.000 0.500 50 N N 0.252 119.032 118.700 0.133 0.000 2.094 50 N HA -0.178 4.563 4.740 0.000 0.000 0.191 50 N C 1.615 177.273 175.510 0.246 0.000 1.023 50 N CA 2.125 55.339 53.050 0.273 0.000 0.857 50 N CB -0.328 38.233 38.487 0.124 0.000 1.013 50 N HN 0.505 nan 8.380 nan 0.000 0.426 51 K N 0.052 120.517 120.400 0.109 0.000 2.209 51 K HA 0.013 4.333 4.320 0.000 0.000 0.204 51 K C 1.848 178.491 176.600 0.073 0.000 1.048 51 K CA 1.069 57.408 56.287 0.087 0.000 0.940 51 K CB -0.746 31.776 32.500 0.037 0.000 0.729 51 K HN 0.375 nan 8.250 nan 0.000 0.451 52 T N 0.962 115.547 114.554 0.051 0.000 2.904 52 T HA -0.069 4.281 4.350 0.000 0.000 0.267 52 T C 1.903 176.603 174.700 0.001 0.000 1.059 52 T CA 0.800 62.904 62.100 0.007 0.000 1.137 52 T CB 0.039 68.890 68.868 -0.028 0.000 0.879 52 T HN 0.285 nan 8.240 nan 0.000 0.467 53 R N 1.315 121.825 120.500 0.018 0.000 2.075 53 R HA -0.046 4.294 4.340 0.000 0.000 0.232 53 R C 2.166 178.476 176.300 0.017 0.000 1.126 53 R CA 1.298 57.368 56.100 -0.050 0.000 0.963 53 R CB -0.025 30.137 30.300 -0.230 0.000 0.858 53 R HN 0.301 nan 8.270 nan 0.000 0.435 54 K N 0.457 120.916 120.400 0.098 0.000 2.026 54 K HA -0.121 4.199 4.320 0.000 0.000 0.208 54 K C 2.139 178.798 176.600 0.098 0.000 1.048 54 K CA 1.448 57.816 56.287 0.135 0.000 0.929 54 K CB -0.216 32.373 32.500 0.148 0.000 0.713 54 K HN 0.202 nan 8.250 nan 0.000 0.439 55 L N 1.434 122.686 121.223 0.048 0.000 2.187 55 L HA -0.210 4.130 4.340 0.000 0.000 0.213 55 L C 2.172 179.037 176.870 -0.009 0.000 1.100 55 L CA 1.165 56.010 54.840 0.008 0.000 0.765 55 L CB -0.467 41.583 42.059 -0.016 0.000 0.904 55 L HN 0.264 nan 8.230 nan 0.000 0.437 56 E N -0.541 119.650 120.200 -0.015 0.000 2.160 56 E HA -0.244 4.106 4.350 0.000 0.000 0.195 56 E C 1.722 178.223 176.600 -0.164 0.000 0.991 56 E CA 1.520 57.862 56.400 -0.096 0.000 0.810 56 E CB -0.117 29.465 29.700 -0.197 0.000 0.742 56 E HN 0.581 nan 8.360 nan 0.000 0.466 57 Y N -0.666 119.641 120.300 0.011 0.000 2.482 57 Y HA 0.017 4.567 4.550 0.000 0.000 0.270 57 Y C 1.700 177.618 175.900 0.030 0.000 1.152 57 Y CA -0.003 58.115 58.100 0.029 0.000 1.292 57 Y CB 0.412 38.872 38.460 -0.001 0.000 1.070 57 Y HN -0.013 nan 8.280 nan 0.000 0.528 58 L N -1.054 120.223 121.223 0.091 0.000 2.253 58 L HA -0.059 4.281 4.340 0.000 0.000 0.205 58 L C 1.985 178.765 176.870 -0.151 0.000 1.078 58 L CA 0.673 55.527 54.840 0.024 0.000 0.805 58 L CB -0.440 41.603 42.059 -0.027 0.000 0.963 58 L HN 0.116 nan 8.230 nan 0.000 0.459 59 I N 0.534 120.993 120.570 -0.184 0.000 2.194 59 I HA -0.215 3.956 4.170 0.000 0.000 0.246 59 I C -0.226 175.750 176.117 -0.235 0.000 1.093 59 I CA 1.716 62.831 61.300 -0.308 0.000 1.355 59 I CB -2.390 35.393 38.000 -0.363 0.000 1.046 59 I HN 0.189 nan 8.210 nan 0.000 0.413 60 P HA -0.184 nan 4.420 nan 0.000 0.215 60 P C 1.742 179.038 177.300 -0.006 0.000 1.153 60 P CA 1.439 64.555 63.100 0.027 0.000 0.853 60 P CB 0.009 31.765 31.700 0.093 0.000 0.788 61 E N -0.387 119.811 120.200 -0.003 0.000 2.072 61 E HA -0.160 4.190 4.350 0.000 0.000 0.191 61 E C 1.953 178.519 176.600 -0.058 0.000 0.985 61 E CA 1.055 57.488 56.400 0.056 0.000 0.801 61 E CB -0.496 29.340 29.700 0.227 0.000 0.750 61 E HN 0.040 nan 8.360 nan 0.000 0.452 62 A N 0.993 123.529 122.820 -0.472 0.000 1.933 62 A HA -0.151 4.169 4.320 0.000 0.000 0.218 62 A C 2.162 179.624 177.584 -0.202 0.000 1.175 62 A CA 1.095 52.763 52.037 -0.615 0.000 0.628 62 A CB -0.539 17.781 19.000 -1.133 0.000 0.814 62 A HN 0.302 nan 8.150 nan 0.000 0.444 63 L N -1.184 119.931 121.223 -0.179 0.000 2.131 63 L HA -0.093 4.247 4.340 0.000 0.000 0.206 63 L C 3.101 179.956 176.870 -0.024 0.000 1.087 63 L CA 0.819 55.605 54.840 -0.090 0.000 0.767 63 L CB -0.565 41.447 42.059 -0.079 0.000 0.917 63 L HN 0.430 nan 8.230 nan 0.000 0.441 64 A N -0.095 122.723 122.820 -0.003 0.000 1.877 64 A HA -0.255 4.065 4.320 0.000 0.000 0.216 64 A C 2.097 179.705 177.584 0.040 0.000 1.186 64 A CA 1.497 53.551 52.037 0.029 0.000 0.620 64 A CB -0.551 18.479 19.000 0.050 0.000 0.822 64 A HN 0.473 nan 8.150 nan 0.000 0.443 65 Q N -1.232 118.605 119.800 0.062 0.000 2.541 65 Q HA 0.186 4.526 4.340 0.000 0.000 0.215 65 Q C 1.040 177.075 176.000 0.059 0.000 0.977 65 Q CA 0.362 56.213 55.803 0.081 0.000 0.934 65 Q CB -0.259 28.566 28.738 0.146 0.000 0.988 65 Q HN 0.933 nan 8.270 nan 0.000 0.521 66 G N 0.462 109.282 108.800 0.033 0.000 2.198 66 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 66 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 66 G C 0.159 175.073 174.900 0.024 0.000 1.025 66 G CA -0.028 45.084 45.100 0.020 0.000 0.769 66 G HN 0.405 nan 8.290 nan 0.000 0.507 67 C N 0.480 119.802 119.300 0.037 0.000 2.656 67 C HA 0.517 4.977 4.460 0.000 0.000 0.391 67 C C 1.380 176.376 174.990 0.010 0.000 1.300 67 C CA 0.524 59.573 59.018 0.052 0.000 2.302 67 C CB 1.175 28.993 27.740 0.130 0.000 2.655 67 C HN 0.692 nan 8.230 nan 0.000 0.656 68 D N -1.042 119.364 120.400 0.011 0.000 2.520 68 D HA 0.088 4.728 4.640 0.000 0.000 0.223 68 D C -0.235 176.060 176.300 -0.008 0.000 1.186 68 D CA 0.117 54.112 54.000 -0.009 0.000 0.821 68 D CB 0.105 40.899 40.800 -0.010 0.000 1.072 68 D HN 0.518 nan 8.370 nan 0.000 0.518 69 T N 0.844 115.404 114.554 0.009 0.000 3.032 69 T HA 0.427 4.777 4.350 0.000 0.000 0.312 69 T C -0.612 174.111 174.700 0.039 0.000 1.078 69 T CA -0.614 61.489 62.100 0.006 0.000 1.028 69 T CB 1.905 70.766 68.868 -0.010 0.000 1.091 69 T HN 0.011 nan 8.240 nan 0.000 0.457 70 L N 2.986 124.231 121.223 0.037 0.000 2.275 70 L HA 0.725 5.065 4.340 0.000 0.000 0.288 70 L C -0.500 176.403 176.870 0.054 0.000 1.046 70 L CA -1.008 53.883 54.840 0.085 0.000 0.805 70 L CB 1.386 43.487 42.059 0.070 0.000 1.193 70 L HN 0.331 nan 8.230 nan 0.000 0.426 71 V N 2.392 122.341 119.914 0.058 0.000 2.495 71 V HA 0.644 4.764 4.120 0.000 0.000 0.298 71 V C -0.094 176.101 176.094 0.168 0.000 1.031 71 V CA -0.205 62.087 62.300 -0.013 0.000 0.871 71 V CB 1.812 33.478 31.823 -0.261 0.000 0.988 71 V HN 0.886 nan 8.190 nan 0.000 0.432 72 S N 3.566 119.421 115.700 0.258 0.000 2.843 72 S HA 0.863 5.333 4.470 0.000 0.000 0.301 72 S C -1.529 173.335 174.600 0.441 0.000 1.206 72 S CA -0.416 58.048 58.200 0.439 0.000 0.875 72 S CB 1.677 65.014 63.200 0.228 0.000 1.248 72 S HN 0.811 nan 8.310 nan 0.000 0.555 73 I N -0.552 120.168 120.570 0.249 0.000 2.947 73 I HA 0.690 4.860 4.170 0.000 0.000 0.301 73 I C -0.840 175.245 176.117 -0.053 0.000 1.453 73 I CA 0.096 61.476 61.300 0.132 0.000 0.984 73 I CB 1.596 39.715 38.000 0.199 0.000 1.333 73 I HN 1.029 nan 8.210 nan 0.000 0.475 74 G N 2.625 111.216 108.800 -0.349 0.000 2.315 74 G HA2 0.467 4.427 3.960 0.000 0.000 0.294 74 G HA3 0.467 4.427 3.960 0.000 0.000 0.294 74 G C -0.642 173.433 174.900 -1.374 0.000 1.300 74 G CA -0.197 44.277 45.100 -1.043 0.000 0.843 74 G HN 1.021 nan 8.290 nan 0.000 0.527 75 G N -1.059 106.762 108.800 -1.633 0.000 2.712 75 G HA2 0.417 4.377 3.960 0.000 0.000 0.258 75 G HA3 0.417 4.377 3.960 0.000 0.000 0.258 75 G C 1.315 176.017 174.900 -0.330 0.000 1.241 75 G CA -0.063 44.568 45.100 -0.782 0.000 0.923 75 G HN 0.538 nan 8.290 nan 0.000 0.548 76 I N -0.504 119.970 120.570 -0.159 0.000 2.163 76 I HA -0.118 4.052 4.170 0.000 0.000 0.243 76 I C 2.266 178.223 176.117 -0.268 0.000 1.085 76 I CA 1.403 62.581 61.300 -0.203 0.000 1.347 76 I CB -0.760 37.101 38.000 -0.232 0.000 1.044 76 I HN 0.324 nan 8.210 nan 0.000 0.408 77 Q N 0.765 120.406 119.800 -0.266 0.000 2.222 77 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 77 Q C 0.643 176.666 176.000 0.037 0.000 0.877 77 Q CA -0.121 55.592 55.803 -0.150 0.000 0.958 77 Q CB 0.015 28.671 28.738 -0.138 0.000 1.075 77 Q HN 0.328 nan 8.270 nan 0.000 0.483 78 S N 1.025 116.732 115.700 0.013 0.000 2.558 78 S HA -0.003 4.467 4.470 0.000 0.000 0.293 78 S C 1.136 175.787 174.600 0.085 0.000 1.292 78 S CA -0.095 58.153 58.200 0.078 0.000 1.063 78 S CB 0.477 63.632 63.200 -0.075 0.000 0.831 78 S HN 0.272 nan 8.310 nan 0.000 0.499 79 N N 3.071 121.846 118.700 0.124 0.000 2.290 79 N HA -0.082 4.658 4.740 0.000 0.000 0.179 79 N C 1.736 177.273 175.510 0.046 0.000 1.016 79 N CA 1.032 54.130 53.050 0.079 0.000 0.871 79 N CB -0.559 37.959 38.487 0.052 0.000 0.987 79 N HN 0.828 nan 8.380 nan 0.000 0.431 80 Q N 1.490 121.311 119.800 0.035 0.000 2.045 80 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 80 Q C 1.892 177.912 176.000 0.033 0.000 0.991 80 Q CA 2.964 58.786 55.803 0.032 0.000 0.851 80 Q CB -0.805 27.960 28.738 0.044 0.000 0.911 80 Q HN 0.473 nan 8.270 nan 0.000 0.418 81 T N -1.458 113.108 114.554 0.020 0.000 2.788 81 T HA -0.169 4.182 4.350 0.000 0.000 0.268 81 T C 1.864 176.577 174.700 0.021 0.000 1.044 81 T CA 1.204 63.316 62.100 0.019 0.000 1.139 81 T CB -0.456 68.405 68.868 -0.011 0.000 0.867 81 T HN 0.327 nan 8.240 nan 0.000 0.454 82 R N 1.463 121.978 120.500 0.025 0.000 2.081 82 R HA -0.100 4.240 4.340 0.000 0.000 0.235 82 R C 2.453 178.770 176.300 0.028 0.000 1.131 82 R CA 1.757 57.875 56.100 0.031 0.000 0.960 82 R CB -0.432 29.900 30.300 0.054 0.000 0.856 82 R HN 0.618 nan 8.270 nan 0.000 0.436 83 Q N -0.169 119.649 119.800 0.031 0.000 2.167 83 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 83 Q C 2.198 178.203 176.000 0.008 0.000 0.970 83 Q CA 1.388 57.201 55.803 0.017 0.000 0.855 83 Q CB 0.049 28.800 28.738 0.021 0.000 0.911 83 Q HN 0.157 nan 8.270 nan 0.000 0.438 84 V N 1.049 120.975 119.914 0.021 0.000 2.343 84 V HA -0.277 3.843 4.120 0.000 0.000 0.247 84 V C 2.265 178.368 176.094 0.014 0.000 1.051 84 V CA 1.842 64.157 62.300 0.024 0.000 1.036 84 V CB -0.858 30.994 31.823 0.050 0.000 0.654 84 V HN 0.406 nan 8.190 nan 0.000 0.451 85 A N -0.181 122.648 122.820 0.014 0.000 1.902 85 A HA -0.104 4.216 4.320 0.000 0.000 0.217 85 A C 2.394 179.979 177.584 0.002 0.000 1.181 85 A CA 2.086 54.128 52.037 0.007 0.000 0.623 85 A CB -0.689 18.315 19.000 0.007 0.000 0.818 85 A HN 0.563 nan 8.150 nan 0.000 0.443 86 A N -0.648 122.170 122.820 -0.003 0.000 1.897 86 A HA 0.064 4.384 4.320 0.000 0.000 0.215 86 A C 2.216 179.802 177.584 0.004 0.000 1.181 86 A CA 1.604 53.635 52.037 -0.010 0.000 0.620 86 A CB -0.902 18.077 19.000 -0.035 0.000 0.821 86 A HN 0.363 nan 8.150 nan 0.000 0.443 87 V N 0.079 119.986 119.914 -0.011 0.000 2.343 87 V HA -0.269 3.851 4.120 0.000 0.000 0.247 87 V C 3.063 179.161 176.094 0.006 0.000 1.051 87 V CA 1.985 64.280 62.300 -0.010 0.000 1.036 87 V CB -1.308 30.489 31.823 -0.044 0.000 0.654 87 V HN 0.614 nan 8.190 nan 0.000 0.451 88 A N 0.105 122.918 122.820 -0.011 0.000 1.865 88 A HA -0.169 4.151 4.320 0.000 0.000 0.217 88 A C 2.471 180.046 177.584 -0.016 0.000 1.191 88 A CA 2.365 54.388 52.037 -0.024 0.000 0.623 88 A CB -1.005 17.987 19.000 -0.014 0.000 0.826 88 A HN 0.586 nan 8.150 nan 0.000 0.444 89 A N -0.865 121.957 122.820 0.003 0.000 1.873 89 A HA -0.267 4.053 4.320 0.000 0.000 0.218 89 A C 2.053 179.642 177.584 0.008 0.000 1.193 89 A CA 2.401 54.440 52.037 0.003 0.000 0.629 89 A CB -1.082 17.924 19.000 0.011 0.000 0.826 89 A HN 0.808 nan 8.150 nan 0.000 0.447 90 H N -0.306 118.735 119.070 -0.049 0.000 2.387 90 H HA -0.016 4.540 4.556 0.000 0.000 0.299 90 H C 1.575 176.876 175.328 -0.045 0.000 1.099 90 H CA 1.994 58.017 56.048 -0.042 0.000 1.315 90 H CB -0.225 29.510 29.762 -0.044 0.000 1.380 90 H HN 0.381 nan 8.280 nan 0.000 0.513 91 L N -1.168 119.997 121.223 -0.097 0.000 2.492 91 L HA 0.146 4.486 4.340 0.000 0.000 0.223 91 L C 1.597 178.386 176.870 -0.136 0.000 1.132 91 L CA 0.583 55.323 54.840 -0.166 0.000 0.850 91 L CB 0.144 42.093 42.059 -0.182 0.000 0.966 91 L HN 0.656 nan 8.230 nan 0.000 0.454 92 G N 0.005 108.744 108.800 -0.102 0.000 2.132 92 G HA2 -0.258 3.702 3.960 0.000 0.000 0.228 92 G HA3 -0.258 3.702 3.960 0.000 0.000 0.228 92 G C 0.081 174.945 174.900 -0.060 0.000 1.000 92 G CA -0.118 44.936 45.100 -0.077 0.000 0.693 92 G HN 0.200 nan 8.290 nan 0.000 0.515 93 M N -0.239 119.326 119.600 -0.058 0.000 2.598 93 M HA 0.500 4.980 4.480 0.000 0.000 0.317 93 M C 0.769 177.051 176.300 -0.030 0.000 1.201 93 M CA -0.673 54.599 55.300 -0.046 0.000 0.971 93 M CB 1.545 34.112 32.600 -0.055 0.000 1.657 93 M HN 0.064 nan 8.290 nan 0.000 0.470 94 K N 0.200 120.586 120.400 -0.023 0.000 2.117 94 K HA 0.552 4.872 4.320 0.000 0.000 0.240 94 K C -0.883 175.709 176.600 -0.013 0.000 1.031 94 K CA -0.574 55.702 56.287 -0.018 0.000 0.909 94 K CB 1.293 33.782 32.500 -0.019 0.000 1.097 94 K HN 0.707 nan 8.250 nan 0.000 0.492 95 C N 0.820 120.113 119.300 -0.011 0.000 2.811 95 C HA 0.509 4.969 4.460 0.000 0.000 0.352 95 C C -1.491 173.493 174.990 -0.009 0.000 1.098 95 C CA -0.523 58.492 59.018 -0.004 0.000 1.295 95 C CB 0.733 28.475 27.740 0.002 0.000 1.758 95 C HN 0.474 nan 8.230 nan 0.000 0.488 96 V N 6.577 126.483 119.914 -0.013 0.000 2.540 96 V HA 0.599 4.719 4.120 0.000 0.000 0.302 96 V C -0.475 175.620 176.094 0.001 0.000 1.035 96 V CA -0.362 61.924 62.300 -0.022 0.000 0.873 96 V CB 1.740 33.528 31.823 -0.057 0.000 0.992 96 V HN 0.805 nan 8.190 nan 0.000 0.428 97 L N 4.986 126.217 121.223 0.013 0.000 2.362 97 L HA 0.646 4.986 4.340 0.000 0.000 0.275 97 L C -0.719 176.178 176.870 0.044 0.000 0.998 97 L CA -0.886 53.979 54.840 0.041 0.000 0.820 97 L CB 2.202 44.274 42.059 0.021 0.000 1.270 97 L HN 0.317 nan 8.230 nan 0.000 0.415 98 V N 3.230 123.202 119.914 0.096 0.000 2.350 98 V HA 0.301 4.421 4.120 0.000 0.000 0.276 98 V C -0.224 175.883 176.094 0.022 0.000 1.028 98 V CA -0.611 61.747 62.300 0.097 0.000 0.860 98 V CB 1.280 33.236 31.823 0.221 0.000 0.990 98 V HN 0.662 nan 8.190 nan 0.000 0.453 99 Q N 4.637 124.423 119.800 -0.024 0.000 2.333 99 Q HA 0.508 4.848 4.340 0.000 0.000 0.265 99 Q C -0.529 175.414 176.000 -0.095 0.000 0.989 99 Q CA -0.324 55.410 55.803 -0.116 0.000 0.842 99 Q CB 2.546 31.225 28.738 -0.098 0.000 1.262 99 Q HN 0.761 nan 8.270 nan 0.000 0.451 100 E N 1.450 121.528 120.200 -0.204 0.000 2.232 100 E HA 0.344 4.694 4.350 0.000 0.000 0.264 100 E C -0.324 176.279 176.600 0.005 0.000 0.973 100 E CA -0.909 55.471 56.400 -0.032 0.000 0.849 100 E CB 1.144 30.942 29.700 0.163 0.000 1.198 100 E HN 0.329 nan 8.360 nan 0.000 0.407 101 N N 1.505 120.313 118.700 0.179 0.000 2.739 101 N HA 0.017 4.757 4.740 0.000 0.000 0.266 101 N C -0.407 175.352 175.510 0.416 0.000 1.168 101 N CA 0.002 53.200 53.050 0.247 0.000 1.055 101 N CB 0.183 38.786 38.487 0.194 0.000 1.393 101 N HN 0.441 nan 8.380 nan 0.000 0.514 102 W N 1.017 122.445 121.300 0.213 0.000 3.180 102 W HA 0.133 4.793 4.660 0.000 0.000 0.254 102 W C 0.252 176.961 176.519 0.317 0.000 1.318 102 W CA -0.080 57.407 57.345 0.236 0.000 1.608 102 W CB -0.045 29.580 29.460 0.275 0.000 1.124 102 W HN -0.016 nan 8.180 nan 0.000 0.694 103 V N 1.150 121.351 119.914 0.478 0.000 2.841 103 V HA 0.236 4.356 4.120 0.000 0.000 0.310 103 V C 0.029 176.246 176.094 0.206 0.000 1.090 103 V CA -1.216 61.282 62.300 0.332 0.000 0.930 103 V CB 2.022 34.019 31.823 0.290 0.000 1.014 103 V HN -0.199 nan 8.190 nan 0.000 0.425 104 N N 3.094 121.884 118.700 0.150 0.000 3.178 104 N HA 0.225 4.965 4.740 0.000 0.000 0.300 104 N C -1.222 174.352 175.510 0.106 0.000 1.242 104 N CA 0.221 53.331 53.050 0.099 0.000 1.192 104 N CB -0.136 38.398 38.487 0.079 0.000 1.463 104 N HN 0.692 nan 8.380 nan 0.000 0.539 105 Y N 0.071 120.272 120.300 -0.165 0.000 2.504 105 Y HA 0.323 4.873 4.550 0.000 0.000 0.344 105 Y C -0.349 175.316 175.900 -0.391 0.000 1.023 105 Y CA -1.420 56.478 58.100 -0.335 0.000 1.020 105 Y CB 1.460 39.581 38.460 -0.564 0.000 1.282 105 Y HN 0.149 nan 8.280 nan 0.000 0.454 106 S N 2.138 117.404 115.700 -0.725 0.000 2.474 106 S HA 0.214 4.684 4.470 0.000 0.000 0.224 106 S C -0.999 173.267 174.600 -0.557 0.000 1.209 106 S CA -0.779 57.124 58.200 -0.494 0.000 1.212 106 S CB -0.198 62.835 63.200 -0.279 0.000 1.137 106 S HN 0.659 nan 8.310 nan 0.000 0.446 107 D N 1.725 121.668 120.400 -0.761 0.000 2.389 107 D HA 0.549 5.189 4.640 0.000 0.000 0.247 107 D C 1.427 177.633 176.300 -0.158 0.000 1.128 107 D CA 0.308 54.027 54.000 -0.468 0.000 0.884 107 D CB 1.128 41.710 40.800 -0.364 0.000 1.194 107 D HN 0.309 nan 8.370 nan 0.000 0.441 108 A N 2.858 125.610 122.820 -0.114 0.000 1.997 108 A HA -0.151 4.169 4.320 0.000 0.000 0.221 108 A C 1.654 179.246 177.584 0.013 0.000 1.172 108 A CA 2.052 54.062 52.037 -0.045 0.000 0.645 108 A CB -0.574 18.404 19.000 -0.038 0.000 0.813 108 A HN 0.841 nan 8.150 nan 0.000 0.454 109 V N -5.329 114.615 119.914 0.050 0.000 3.070 109 V HA 0.285 4.405 4.120 0.000 0.000 0.345 109 V C 1.371 177.536 176.094 0.118 0.000 1.403 109 V CA -0.029 62.315 62.300 0.073 0.000 1.155 109 V CB -1.192 30.672 31.823 0.068 0.000 1.140 109 V HN 0.338 nan 8.190 nan 0.000 0.505 110 Y N 3.908 124.198 120.300 -0.017 0.000 2.151 110 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 110 Y C 1.977 177.888 175.900 0.018 0.000 1.166 110 Y CA 2.409 60.510 58.100 0.001 0.000 1.163 110 Y CB 0.074 38.529 38.460 -0.007 0.000 0.974 110 Y HN 0.679 nan 8.280 nan 0.000 0.511 111 D N -1.592 118.834 120.400 0.043 0.000 2.358 111 D HA 0.049 4.689 4.640 0.000 0.000 0.224 111 D C 0.945 177.236 176.300 -0.015 0.000 1.123 111 D CA 0.122 54.104 54.000 -0.031 0.000 0.833 111 D CB -0.159 40.648 40.800 0.013 0.000 0.946 111 D HN 0.324 nan 8.370 nan 0.000 0.505 112 R N 0.107 120.609 120.500 0.003 0.000 2.541 112 R HA 0.220 4.560 4.340 0.000 0.000 0.332 112 R C 0.594 176.906 176.300 0.021 0.000 0.951 112 R CA 0.052 56.160 56.100 0.013 0.000 1.136 112 R CB 1.287 31.601 30.300 0.024 0.000 1.449 112 R HN 0.199 nan 8.270 nan 0.000 0.531 113 V N -3.406 116.521 119.914 0.021 0.000 3.145 113 V HA 0.901 5.021 4.120 0.000 0.000 0.311 113 V C 0.857 176.970 176.094 0.033 0.000 1.238 113 V CA -0.135 62.189 62.300 0.040 0.000 1.066 113 V CB 1.064 32.927 31.823 0.066 0.000 1.144 113 V HN 0.320 nan 8.190 nan 0.000 0.465 114 G N 1.022 109.859 108.800 0.061 0.000 2.596 114 G HA2 -0.341 3.620 3.960 0.000 0.000 0.295 114 G HA3 -0.341 3.620 3.960 0.000 0.000 0.295 114 G C 0.669 175.609 174.900 0.067 0.000 1.240 114 G CA 0.932 46.073 45.100 0.069 0.000 0.985 114 G HN 1.057 nan 8.290 nan 0.000 0.555 115 N N 0.046 118.778 118.700 0.053 0.000 2.069 115 N HA -0.086 4.654 4.740 0.000 0.000 0.191 115 N C 2.396 177.918 175.510 0.021 0.000 1.031 115 N CA 1.676 54.758 53.050 0.053 0.000 0.852 115 N CB -0.228 38.287 38.487 0.047 0.000 1.018 115 N HN 0.562 nan 8.380 nan 0.000 0.423 116 I N 1.249 121.808 120.570 -0.019 0.000 2.394 116 I HA -0.253 3.917 4.170 0.000 0.000 0.251 116 I C 2.559 178.672 176.117 -0.007 0.000 1.136 116 I CA 0.929 62.211 61.300 -0.029 0.000 1.425 116 I CB -0.006 37.953 38.000 -0.069 0.000 1.079 116 I HN 0.191 nan 8.210 nan 0.000 0.425 117 Q N 0.562 120.365 119.800 0.006 0.000 2.050 117 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 117 Q C 2.292 178.305 176.000 0.022 0.000 0.980 117 Q CA 1.902 57.716 55.803 0.018 0.000 0.840 117 Q CB -0.082 28.675 28.738 0.032 0.000 0.898 117 Q HN 0.505 nan 8.270 nan 0.000 0.424 118 M N -0.160 119.461 119.600 0.035 0.000 2.117 118 M HA -0.157 4.323 4.480 0.000 0.000 0.262 118 M C 2.365 178.674 176.300 0.014 0.000 1.065 118 M CA 1.391 56.709 55.300 0.030 0.000 1.114 118 M CB -0.075 32.557 32.600 0.054 0.000 1.361 118 M HN 0.147 nan 8.290 nan 0.000 0.408 119 S N 0.206 115.914 115.700 0.013 0.000 2.359 119 S HA -0.137 4.333 4.470 0.000 0.000 0.224 119 S C 1.858 176.460 174.600 0.002 0.000 1.035 119 S CA 1.257 59.461 58.200 0.006 0.000 1.018 119 S CB -0.344 62.856 63.200 0.001 0.000 0.876 119 S HN 0.437 nan 8.310 nan 0.000 0.448 120 R N 0.426 120.927 120.500 0.002 0.000 2.075 120 R HA 0.062 4.402 4.340 0.000 0.000 0.232 120 R C 2.250 178.550 176.300 0.001 0.000 1.126 120 R CA 1.186 57.286 56.100 0.001 0.000 0.963 120 R CB -0.496 29.804 30.300 0.001 0.000 0.858 120 R HN 0.403 nan 8.270 nan 0.000 0.435 121 I N 1.093 121.665 120.570 0.003 0.000 2.286 121 I HA -0.258 3.912 4.170 0.000 0.000 0.248 121 I C 1.861 177.976 176.117 -0.004 0.000 1.115 121 I CA 1.202 62.502 61.300 0.001 0.000 1.392 121 I CB -0.163 37.839 38.000 0.002 0.000 1.065 121 I HN 0.137 nan 8.210 nan 0.000 0.418 122 L N 0.762 121.982 121.223 -0.005 0.000 2.633 122 L HA 0.009 4.349 4.340 0.000 0.000 0.235 122 L C 1.561 178.428 176.870 -0.005 0.000 1.163 122 L CA 0.672 55.508 54.840 -0.007 0.000 0.859 122 L CB -0.757 41.298 42.059 -0.007 0.000 0.973 122 L HN 0.540 nan 8.230 nan 0.000 0.451 123 G N -0.441 108.356 108.800 -0.004 0.000 2.159 123 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 123 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 123 G C 0.418 175.314 174.900 -0.006 0.000 0.977 123 G CA 0.056 45.153 45.100 -0.005 0.000 0.652 123 G HN 0.543 nan 8.290 nan 0.000 0.531 124 A N -0.079 122.739 122.820 -0.004 0.000 2.386 124 A HA 0.519 4.839 4.320 0.000 0.000 0.248 124 A C 0.404 177.985 177.584 -0.005 0.000 1.082 124 A CA 0.588 52.623 52.037 -0.003 0.000 0.789 124 A CB 0.445 19.445 19.000 0.000 0.000 1.025 124 A HN 0.572 nan 8.150 nan 0.000 0.490 125 D N 1.894 122.290 120.400 -0.007 0.000 2.393 125 D HA 0.316 4.956 4.640 0.000 0.000 0.232 125 D C -0.718 175.579 176.300 -0.005 0.000 1.192 125 D CA -0.007 53.988 54.000 -0.008 0.000 0.882 125 D CB 0.337 41.129 40.800 -0.013 0.000 1.038 125 D HN 0.086 nan 8.370 nan 0.000 0.499 126 V N 6.168 126.080 119.914 -0.004 0.000 2.353 126 V HA 0.291 4.411 4.120 0.000 0.000 0.264 126 V C 0.729 176.822 176.094 -0.001 0.000 1.049 126 V CA -0.477 61.820 62.300 -0.004 0.000 0.896 126 V CB 0.406 32.224 31.823 -0.008 0.000 1.025 126 V HN 0.361 nan 8.190 nan 0.000 0.475 127 R N 5.400 125.902 120.500 0.003 0.000 2.229 127 R HA 0.540 4.880 4.340 0.000 0.000 0.332 127 R C -0.967 175.341 176.300 0.013 0.000 0.989 127 R CA -0.567 55.538 56.100 0.010 0.000 0.842 127 R CB 1.334 31.643 30.300 0.015 0.000 1.119 127 R HN 0.589 nan 8.270 nan 0.000 0.456 128 L N 4.558 125.790 121.223 0.014 0.000 2.261 128 L HA 0.199 4.539 4.340 0.000 0.000 0.289 128 L C 0.489 177.379 176.870 0.033 0.000 1.059 128 L CA -0.901 53.950 54.840 0.019 0.000 0.816 128 L CB 1.266 43.336 42.059 0.018 0.000 1.191 128 L HN 0.417 nan 8.230 nan 0.000 0.431 129 V N 3.692 123.633 119.914 0.046 0.000 2.458 129 V HA 0.152 4.272 4.120 0.000 0.000 0.287 129 V C -1.487 174.641 176.094 0.057 0.000 1.009 129 V CA -1.225 61.111 62.300 0.060 0.000 1.091 129 V CB -0.599 31.275 31.823 0.085 0.000 0.960 129 V HN 0.674 nan 8.190 nan 0.000 0.476 130 P HA -0.293 nan 4.420 nan 0.000 0.287 130 P C 0.429 177.755 177.300 0.043 0.000 1.711 130 P CA 1.705 64.830 63.100 0.042 0.000 1.581 130 P CB -0.242 31.483 31.700 0.043 0.000 0.483 140 S N 2.125 117.914 115.700 0.148 0.000 2.368 140 S HA -0.110 4.360 4.470 0.000 0.000 0.224 140 S C 1.418 176.119 174.600 0.169 0.000 1.029 140 S CA 0.854 59.134 58.200 0.134 0.000 0.988 140 S CB -0.010 63.275 63.200 0.141 0.000 0.838 140 S HN 0.694 nan 8.310 nan 0.000 0.462 141 W N 2.465 123.787 121.300 0.038 0.000 2.332 141 W HA -0.215 4.445 4.660 0.000 0.000 0.321 141 W C 1.971 178.504 176.519 0.023 0.000 1.219 141 W CA 1.946 59.312 57.345 0.034 0.000 1.277 141 W CB -0.365 29.121 29.460 0.043 0.000 1.161 141 W HN 0.279 nan 8.180 nan 0.000 0.476 142 E N 0.694 120.951 120.200 0.094 0.000 2.110 142 E HA -0.206 4.144 4.350 0.000 0.000 0.193 142 E C 1.779 178.325 176.600 -0.091 0.000 0.988 142 E CA 1.799 58.174 56.400 -0.041 0.000 0.804 142 E CB -0.619 29.125 29.700 0.074 0.000 0.745 142 E HN 0.154 nan 8.360 nan 0.000 0.458 143 D N -0.549 119.831 120.400 -0.033 0.000 2.144 143 D HA -0.154 4.486 4.640 0.000 0.000 0.199 143 D C 1.724 177.971 176.300 -0.088 0.000 0.984 143 D CA 1.302 55.279 54.000 -0.040 0.000 0.834 143 D CB -0.072 40.726 40.800 -0.003 0.000 0.955 143 D HN 0.236 nan 8.370 nan 0.000 0.465 144 A N 0.884 123.624 122.820 -0.133 0.000 1.873 144 A HA -0.119 4.201 4.320 0.000 0.000 0.215 144 A C 2.453 179.886 177.584 -0.253 0.000 1.186 144 A CA 0.825 52.753 52.037 -0.182 0.000 0.616 144 A CB -0.799 18.073 19.000 -0.214 0.000 0.823 144 A HN 0.181 nan 8.150 nan 0.000 0.442 145 L N -0.805 120.187 121.223 -0.386 0.000 2.012 145 L HA -0.219 4.121 4.340 0.000 0.000 0.210 145 L C 2.721 179.481 176.870 -0.183 0.000 1.073 145 L CA 1.858 56.493 54.840 -0.343 0.000 0.748 145 L CB -0.511 41.298 42.059 -0.417 0.000 0.891 145 L HN 0.474 nan 8.230 nan 0.000 0.431 146 E N 0.499 120.614 120.200 -0.141 0.000 2.072 146 E HA -0.182 4.168 4.350 0.000 0.000 0.191 146 E C 2.214 178.773 176.600 -0.069 0.000 0.985 146 E CA 1.638 57.988 56.400 -0.083 0.000 0.801 146 E CB -0.155 29.509 29.700 -0.059 0.000 0.750 146 E HN 0.478 nan 8.360 nan 0.000 0.452 147 S N -0.645 115.011 115.700 -0.074 0.000 2.400 147 S HA -0.155 4.315 4.470 0.000 0.000 0.232 147 S C 2.118 176.685 174.600 -0.055 0.000 1.025 147 S CA 1.270 59.437 58.200 -0.056 0.000 0.993 147 S CB -0.708 62.459 63.200 -0.054 0.000 0.808 147 S HN 0.131 nan 8.310 nan 0.000 0.478 148 V N 2.577 122.447 119.914 -0.073 0.000 2.307 148 V HA -0.137 3.983 4.120 0.000 0.000 0.245 148 V C 2.904 178.970 176.094 -0.045 0.000 1.045 148 V CA 1.939 64.202 62.300 -0.061 0.000 1.024 148 V CB -0.776 31.001 31.823 -0.077 0.000 0.651 148 V HN 0.458 nan 8.190 nan 0.000 0.449 149 R N 0.629 121.099 120.500 -0.049 0.000 2.080 149 R HA -0.142 4.198 4.340 0.000 0.000 0.236 149 R C 2.472 178.756 176.300 -0.027 0.000 1.137 149 R CA 1.573 57.653 56.100 -0.034 0.000 0.943 149 R CB -0.831 29.449 30.300 -0.034 0.000 0.846 149 R HN 0.504 nan 8.270 nan 0.000 0.431 150 A N 1.420 124.222 122.820 -0.029 0.000 1.986 150 A HA -0.158 4.162 4.320 0.000 0.000 0.220 150 A C 2.316 179.889 177.584 -0.019 0.000 1.171 150 A CA 1.820 53.844 52.037 -0.022 0.000 0.640 150 A CB -0.560 18.427 19.000 -0.022 0.000 0.811 150 A HN 0.445 nan 8.150 nan 0.000 0.451 151 A N -2.297 120.510 122.820 -0.023 0.000 2.119 151 A HA 0.380 4.700 4.320 0.000 0.000 0.216 151 A C 1.918 179.492 177.584 -0.016 0.000 1.152 151 A CA 1.440 53.465 52.037 -0.019 0.000 0.708 151 A CB -0.653 18.334 19.000 -0.023 0.000 0.805 151 A HN 1.885 nan 8.150 nan 0.000 0.460 152 G N -2.660 106.130 108.800 -0.016 0.000 2.184 152 G HA2 0.035 3.995 3.960 0.000 0.000 0.206 152 G HA3 0.035 3.995 3.960 0.000 0.000 0.206 152 G C 0.679 175.572 174.900 -0.012 0.000 0.995 152 G CA 0.191 45.283 45.100 -0.013 0.000 0.651 152 G HN 1.275 nan 8.290 nan 0.000 0.511 153 G N -0.545 108.246 108.800 -0.016 0.000 2.543 153 G HA2 0.595 4.555 3.960 0.000 0.000 0.290 153 G HA3 0.595 4.555 3.960 0.000 0.000 0.290 153 G C -0.276 174.618 174.900 -0.011 0.000 1.310 153 G CA 0.016 45.108 45.100 -0.014 0.000 1.025 153 G HN 0.554 nan 8.290 nan 0.000 0.502 154 K N 0.940 121.339 120.400 -0.002 0.000 2.640 154 K HA 0.365 4.685 4.320 0.000 0.000 0.245 154 K C -2.750 173.862 176.600 0.021 0.000 0.962 154 K CA -1.793 54.499 56.287 0.008 0.000 0.896 154 K CB 2.720 35.233 32.500 0.022 0.000 1.147 154 K HN 0.258 nan 8.250 nan 0.000 0.445 155 P HA 0.050 nan 4.420 nan 0.000 0.284 155 P C -1.488 175.853 177.300 0.068 0.000 1.253 155 P CA -0.353 62.751 63.100 0.007 0.000 0.800 155 P CB 0.609 32.262 31.700 -0.079 0.000 0.961 156 Y N 2.584 122.879 120.300 -0.008 0.000 2.369 156 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 156 Y C -0.298 175.646 175.900 0.074 0.000 0.961 156 Y CA -0.787 57.337 58.100 0.040 0.000 1.186 156 Y CB 0.865 39.347 38.460 0.036 0.000 1.139 156 Y HN 0.492 nan 8.280 nan 0.000 0.494 157 A N 7.898 130.564 122.820 -0.258 0.000 2.354 157 A HA 0.512 4.832 4.320 0.000 0.000 0.281 157 A C -0.686 176.970 177.584 0.120 0.000 1.174 157 A CA -0.316 51.740 52.037 0.032 0.000 0.828 157 A CB -0.430 18.690 19.000 0.200 0.000 1.099 157 A HN 0.788 nan 8.150 nan 0.000 0.516 158 I N 5.844 126.622 120.570 0.347 0.000 2.382 158 I HA 0.298 4.468 4.170 0.000 0.000 0.285 158 I C -2.041 174.234 176.117 0.263 0.000 1.007 158 I CA -2.128 59.331 61.300 0.265 0.000 1.142 158 I CB 2.078 40.214 38.000 0.228 0.000 1.289 158 I HN 0.516 nan 8.210 nan 0.000 0.453 159 P HA 0.128 nan 4.420 nan 0.000 0.274 159 P C -0.266 177.013 177.300 -0.035 0.000 1.256 159 P CA -0.379 62.657 63.100 -0.106 0.000 0.795 159 P CB 0.697 32.346 31.700 -0.084 0.000 1.038 160 A N 0.509 123.294 122.820 -0.058 0.000 2.591 160 A HA 0.273 4.593 4.320 0.000 0.000 0.244 160 A C 1.626 179.251 177.584 0.069 0.000 1.031 160 A CA 0.909 52.996 52.037 0.084 0.000 0.767 160 A CB -1.853 17.234 19.000 0.145 0.000 0.942 160 A HN 0.913 nan 8.150 nan 0.000 0.514 161 G N 1.289 110.143 108.800 0.091 0.000 2.225 161 G HA2 -0.279 3.681 3.960 0.000 0.000 0.272 161 G HA3 -0.279 3.681 3.960 0.000 0.000 0.272 161 G C 1.017 175.938 174.900 0.034 0.000 0.996 161 G CA 0.806 45.936 45.100 0.050 0.000 0.710 161 G HN 2.145 nan 8.290 nan 0.000 0.522 162 C N -1.924 117.400 119.300 0.040 0.000 4.663 162 C HA -0.276 4.184 4.460 0.000 0.000 0.272 162 C C 2.741 177.756 174.990 0.042 0.000 1.566 162 C CA 1.401 60.435 59.018 0.027 0.000 1.735 162 C CB -2.391 25.358 27.740 0.015 0.000 1.857 162 C HN 0.817 nan 8.230 nan 0.000 0.674 163 S N 0.103 115.823 115.700 0.034 0.000 2.336 163 S HA -0.136 4.334 4.470 0.000 0.000 0.214 163 S C 0.882 175.511 174.600 0.050 0.000 1.032 163 S CA 1.485 59.702 58.200 0.028 0.000 1.001 163 S CB -0.221 62.975 63.200 -0.006 0.000 0.953 163 S HN 0.722 nan 8.310 nan 0.000 0.430 164 D N 1.951 122.368 120.400 0.029 0.000 2.662 164 D HA 0.024 4.665 4.640 0.000 0.000 0.228 164 D C -0.337 176.006 176.300 0.072 0.000 1.093 164 D CA 0.354 54.365 54.000 0.019 0.000 1.075 164 D CB -0.759 40.024 40.800 -0.027 0.000 1.122 164 D HN 0.331 nan 8.370 nan 0.000 0.475 165 H N 0.557 119.618 119.070 -0.014 0.000 2.894 165 H HA 0.246 4.802 4.556 0.000 0.000 0.367 165 H C -2.179 173.150 175.328 0.002 0.000 1.144 165 H CA -1.538 54.511 56.048 0.002 0.000 1.180 165 H CB 2.258 32.037 29.762 0.029 0.000 1.758 165 H HN -0.101 nan 8.280 nan 0.000 0.541 166 P HA -0.098 nan 4.420 nan 0.000 0.217 166 P C 1.208 178.569 177.300 0.101 0.000 1.148 166 P CA 1.308 64.386 63.100 -0.037 0.000 0.834 166 P CB 0.340 31.966 31.700 -0.123 0.000 0.783 167 L N -2.865 118.606 121.223 0.413 0.000 2.616 167 L HA 0.259 4.599 4.340 0.000 0.000 0.229 167 L C 2.212 179.136 176.870 0.089 0.000 1.110 167 L CA 0.335 55.291 54.840 0.194 0.000 0.884 167 L CB -0.705 41.522 42.059 0.280 0.000 1.115 167 L HN -0.024 nan 8.230 nan 0.000 0.481 168 G N 0.170 109.060 108.800 0.149 0.000 2.586 168 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 168 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 168 G C 1.309 176.229 174.900 0.034 0.000 1.128 168 G CA 0.767 45.904 45.100 0.062 0.000 0.774 168 G HN 0.479 nan 8.290 nan 0.000 0.543 169 G N -0.112 108.675 108.800 -0.022 0.000 2.939 169 G HA2 0.182 4.142 3.960 0.000 0.000 0.216 169 G HA3 0.182 4.142 3.960 0.000 0.000 0.216 169 G C 1.549 176.380 174.900 -0.115 0.000 1.125 169 G CA -0.132 44.947 45.100 -0.034 0.000 0.766 169 G HN 0.365 nan 8.290 nan 0.000 0.541 170 L N 1.081 122.144 121.223 -0.266 0.000 2.012 170 L HA -0.013 4.327 4.340 0.000 0.000 0.210 170 L C 3.109 179.701 176.870 -0.465 0.000 1.073 170 L CA 1.264 55.772 54.840 -0.554 0.000 0.748 170 L CB -0.833 40.611 42.059 -1.025 0.000 0.891 170 L HN 0.273 nan 8.230 nan 0.000 0.431 171 G N 0.452 109.135 108.800 -0.194 0.000 2.631 171 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 171 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 171 G C 1.179 175.955 174.900 -0.207 0.000 1.214 171 G CA 1.023 46.102 45.100 -0.035 0.000 0.785 171 G HN 0.283 nan 8.290 nan 0.000 0.596 172 F N 0.444 120.380 119.950 -0.023 0.000 2.816 172 F HA 0.189 4.716 4.527 0.000 0.000 0.302 172 F C 2.290 178.086 175.800 -0.008 0.000 1.178 172 F CA -0.236 57.764 58.000 -0.000 0.000 1.421 172 F CB 0.332 39.272 39.000 -0.101 0.000 1.114 172 F HN -0.032 nan 8.300 nan 0.000 0.573 173 V N -0.669 119.235 119.914 -0.017 0.000 2.446 173 V HA -0.103 4.017 4.120 0.000 0.000 0.244 173 V C 2.639 178.680 176.094 -0.088 0.000 1.039 173 V CA 1.782 64.035 62.300 -0.078 0.000 1.045 173 V CB -1.140 30.603 31.823 -0.134 0.000 0.681 173 V HN 0.408 nan 8.190 nan 0.000 0.459 174 G N -0.429 108.321 108.800 -0.083 0.000 2.450 174 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 174 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 174 G C 1.557 176.427 174.900 -0.051 0.000 1.130 174 G CA 1.080 46.153 45.100 -0.044 0.000 0.760 174 G HN 0.493 nan 8.290 nan 0.000 0.557 175 F N 2.411 122.229 119.950 -0.219 0.000 2.095 175 F HA -0.025 4.502 4.527 0.000 0.000 0.298 175 F C 2.760 178.479 175.800 -0.136 0.000 1.104 175 F CA 1.712 59.615 58.000 -0.162 0.000 1.232 175 F CB -0.295 38.666 39.000 -0.065 0.000 0.987 175 F HN 0.216 nan 8.300 nan 0.000 0.475 176 A N -0.382 122.358 122.820 -0.134 0.000 1.972 176 A HA -0.199 4.121 4.320 0.000 0.000 0.219 176 A C 2.023 179.391 177.584 -0.359 0.000 1.169 176 A CA 1.735 53.370 52.037 -0.670 0.000 0.635 176 A CB -0.902 17.280 19.000 -1.362 0.000 0.810 176 A HN 0.512 nan 8.150 nan 0.000 0.446 177 E N 0.107 120.170 120.200 -0.228 0.000 2.077 177 E HA -0.181 4.169 4.350 0.000 0.000 0.193 177 E C 1.953 178.479 176.600 -0.124 0.000 0.989 177 E CA 1.669 57.988 56.400 -0.135 0.000 0.800 177 E CB -0.163 29.486 29.700 -0.086 0.000 0.746 177 E HN 0.727 nan 8.360 nan 0.000 0.452 178 E N -0.729 119.371 120.200 -0.167 0.000 2.072 178 E HA -0.147 4.203 4.350 0.000 0.000 0.191 178 E C 2.097 178.597 176.600 -0.166 0.000 0.985 178 E CA 1.203 57.503 56.400 -0.167 0.000 0.801 178 E CB 0.061 29.630 29.700 -0.219 0.000 0.750 178 E HN 0.117 nan 8.360 nan 0.000 0.452 179 V N 1.202 120.981 119.914 -0.226 0.000 2.392 179 V HA -0.281 3.839 4.120 0.000 0.000 0.249 179 V C 2.252 178.365 176.094 0.031 0.000 1.059 179 V CA 1.742 63.988 62.300 -0.089 0.000 1.051 179 V CB -0.445 31.393 31.823 0.025 0.000 0.658 179 V HN 0.214 nan 8.190 nan 0.000 0.455 180 R N -0.163 120.350 120.500 0.022 0.000 2.075 180 R HA -0.095 4.245 4.340 0.000 0.000 0.232 180 R C 2.472 178.758 176.300 -0.023 0.000 1.126 180 R CA 1.412 57.528 56.100 0.026 0.000 0.963 180 R CB -0.582 29.730 30.300 0.019 0.000 0.858 180 R HN 0.535 nan 8.270 nan 0.000 0.435 181 A N 1.190 123.987 122.820 -0.039 0.000 1.908 181 A HA -0.235 4.085 4.320 0.000 0.000 0.218 181 A C 2.027 179.577 177.584 -0.057 0.000 1.181 181 A CA 1.374 53.383 52.037 -0.046 0.000 0.627 181 A CB -0.398 18.574 19.000 -0.047 0.000 0.818 181 A HN 0.351 nan 8.150 nan 0.000 0.445 182 Q N -0.733 119.034 119.800 -0.055 0.000 2.172 182 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 182 Q C 1.864 177.788 176.000 -0.126 0.000 0.964 182 Q CA 1.339 57.106 55.803 -0.060 0.000 0.855 182 Q CB -0.130 28.595 28.738 -0.022 0.000 0.918 182 Q HN 0.762 nan 8.270 nan 0.000 0.444 183 E N 0.532 120.654 120.200 -0.130 0.000 2.204 183 E HA -0.148 4.202 4.350 0.000 0.000 0.194 183 E C 1.859 178.298 176.600 -0.268 0.000 0.989 183 E CA 0.771 56.994 56.400 -0.294 0.000 0.824 183 E CB -0.037 29.559 29.700 -0.173 0.000 0.756 183 E HN 0.340 nan 8.360 nan 0.000 0.477 184 A N 1.266 123.997 122.820 -0.149 0.000 1.969 184 A HA -0.161 4.159 4.320 0.000 0.000 0.218 184 A C 1.927 179.442 177.584 -0.115 0.000 1.169 184 A CA 1.026 52.997 52.037 -0.110 0.000 0.635 184 A CB -0.054 18.905 19.000 -0.067 0.000 0.810 184 A HN 0.037 nan 8.150 nan 0.000 0.445 185 E N -0.198 119.928 120.200 -0.124 0.000 2.170 185 E HA 0.027 4.377 4.350 0.000 0.000 0.191 185 E C 1.864 178.383 176.600 -0.136 0.000 0.981 185 E CA 0.540 56.879 56.400 -0.101 0.000 0.830 185 E CB -0.184 29.472 29.700 -0.073 0.000 0.775 185 E HN 0.657 nan 8.360 nan 0.000 0.470 186 L N -0.467 120.602 121.223 -0.258 0.000 2.341 186 L HA 0.072 4.412 4.340 0.000 0.000 0.214 186 L C 1.494 178.180 176.870 -0.307 0.000 1.115 186 L CA 0.683 55.298 54.840 -0.376 0.000 0.820 186 L CB -0.135 41.390 42.059 -0.891 0.000 0.944 186 L HN 0.231 nan 8.230 nan 0.000 0.452 187 G N 0.440 109.082 108.800 -0.264 0.000 2.148 187 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 187 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 187 G C 0.064 174.939 174.900 -0.042 0.000 0.981 187 G CA 0.457 45.490 45.100 -0.112 0.000 0.670 187 G HN 0.363 nan 8.290 nan 0.000 0.528 188 F N -1.904 117.943 119.950 -0.173 0.000 2.711 188 F HA 0.851 5.378 4.527 0.000 0.000 0.313 188 F C -0.660 174.968 175.800 -0.287 0.000 1.141 188 F CA -2.374 55.498 58.000 -0.214 0.000 0.941 188 F CB 0.913 39.765 39.000 -0.248 0.000 1.349 188 F HN -0.018 nan 8.300 nan 0.000 0.464 189 K N 1.440 121.918 120.400 0.129 0.000 2.182 189 K HA 0.499 4.819 4.320 0.000 0.000 0.262 189 K C -1.517 175.124 176.600 0.069 0.000 0.957 189 K CA -0.692 55.606 56.287 0.018 0.000 0.842 189 K CB 1.702 34.219 32.500 0.028 0.000 1.099 189 K HN 0.477 nan 8.250 nan 0.000 0.438 190 F N 1.918 121.933 119.950 0.109 0.000 2.484 190 F HA -0.028 4.499 4.527 0.000 0.000 0.360 190 F C 1.561 177.301 175.800 -0.100 0.000 1.101 190 F CA 0.297 58.318 58.000 0.036 0.000 1.251 190 F CB 0.532 39.511 39.000 -0.034 0.000 1.132 190 F HN 0.587 nan 8.300 nan 0.000 0.570 191 D N 1.705 122.118 120.400 0.021 0.000 2.249 191 D HA -0.069 4.571 4.640 0.000 0.000 0.205 191 D C -0.363 175.514 176.300 -0.706 0.000 0.962 191 D CA 1.409 55.209 54.000 -0.333 0.000 0.860 191 D CB 0.178 40.797 40.800 -0.302 0.000 0.955 191 D HN 0.376 nan 8.370 nan 0.000 0.505 192 Y N -1.126 119.235 120.300 0.102 0.000 2.609 192 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 192 Y C -0.522 175.383 175.900 0.008 0.000 1.129 192 Y CA -1.135 57.014 58.100 0.081 0.000 1.040 192 Y CB 1.932 40.545 38.460 0.256 0.000 1.310 192 Y HN -0.436 nan 8.280 nan 0.000 0.460 193 V N 2.387 122.394 119.914 0.156 0.000 2.588 193 V HA 0.587 4.707 4.120 0.000 0.000 0.304 193 V C -1.033 175.131 176.094 0.116 0.000 1.042 193 V CA -0.864 61.475 62.300 0.066 0.000 0.877 193 V CB 1.932 33.743 31.823 -0.019 0.000 0.996 193 V HN 0.534 nan 8.190 nan 0.000 0.425 194 V N 5.148 125.117 119.914 0.092 0.000 2.417 194 V HA 0.682 4.802 4.120 0.000 0.000 0.291 194 V C -0.431 175.609 176.094 -0.089 0.000 1.024 194 V CA -0.516 61.831 62.300 0.079 0.000 0.861 194 V CB 1.849 33.790 31.823 0.197 0.000 0.985 194 V HN 0.630 nan 8.190 nan 0.000 0.436 195 V N 5.613 125.467 119.914 -0.101 0.000 2.888 195 V HA 0.520 4.640 4.120 0.000 0.000 0.309 195 V C -0.468 175.547 176.094 -0.133 0.000 1.114 195 V CA -0.608 61.567 62.300 -0.208 0.000 0.940 195 V CB 2.017 33.691 31.823 -0.248 0.000 1.021 195 V HN 1.078 nan 8.190 nan 0.000 0.426 196 C N 5.522 124.736 119.300 -0.144 0.000 2.499 196 C HA 0.774 5.234 4.460 0.000 0.000 0.386 196 C C 0.536 175.500 174.990 -0.044 0.000 1.293 196 C CA 0.174 59.173 59.018 -0.031 0.000 1.884 196 C CB -0.333 27.430 27.740 0.038 0.000 2.509 196 C HN 0.965 nan 8.230 nan 0.000 0.566 197 S N 3.658 119.365 115.700 0.012 0.000 2.500 197 S HA 0.705 5.175 4.470 0.000 0.000 0.301 197 S C 0.229 174.866 174.600 0.061 0.000 1.092 197 S CA -0.604 57.592 58.200 -0.006 0.000 1.030 197 S CB 1.939 65.123 63.200 -0.027 0.000 1.031 197 S HN 0.762 nan 8.310 nan 0.000 0.483 198 V N 1.785 121.728 119.914 0.049 0.000 3.889 198 V HA 0.027 4.147 4.120 0.000 0.000 0.184 198 V C 2.113 178.202 176.094 -0.007 0.000 1.311 198 V CA 0.631 62.979 62.300 0.080 0.000 1.277 198 V CB -0.320 31.660 31.823 0.261 0.000 1.364 198 V HN 0.881 nan 8.190 nan 0.000 0.567 199 T N -1.498 113.046 114.554 -0.016 0.000 3.100 199 T HA 0.283 4.634 4.350 0.000 0.000 0.253 199 T C 1.590 176.260 174.700 -0.050 0.000 1.118 199 T CA 1.536 63.609 62.100 -0.045 0.000 1.058 199 T CB 0.606 69.462 68.868 -0.021 0.000 0.953 199 T HN 1.360 nan 8.240 nan 0.000 0.515 200 G N 1.357 110.123 108.800 -0.058 0.000 2.253 200 G HA2 -0.378 3.582 3.960 0.000 0.000 0.251 200 G HA3 -0.378 3.582 3.960 0.000 0.000 0.251 200 G C 1.243 176.099 174.900 -0.073 0.000 0.998 200 G CA 0.944 46.005 45.100 -0.064 0.000 0.621 200 G HN 1.238 nan 8.290 nan 0.000 0.524 201 S N -0.186 115.475 115.700 -0.064 0.000 2.561 201 S HA 0.126 4.596 4.470 0.000 0.000 0.225 201 S C 1.992 176.543 174.600 -0.081 0.000 0.977 201 S CA 1.938 60.111 58.200 -0.044 0.000 0.926 201 S CB -0.262 62.937 63.200 -0.001 0.000 0.769 201 S HN 0.521 nan 8.310 nan 0.000 0.533 202 T N 2.198 116.613 114.554 -0.232 0.000 2.735 202 T HA -0.066 4.284 4.350 0.000 0.000 0.256 202 T C 1.863 176.310 174.700 -0.421 0.000 1.042 202 T CA 1.475 63.217 62.100 -0.597 0.000 1.147 202 T CB -0.504 67.836 68.868 -0.881 0.000 0.865 202 T HN 0.623 nan 8.240 nan 0.000 0.421 203 Q N 0.803 120.431 119.800 -0.287 0.000 2.181 203 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 203 Q C 2.320 178.289 176.000 -0.051 0.000 0.980 203 Q CA 1.470 57.182 55.803 -0.151 0.000 0.862 203 Q CB -0.305 28.372 28.738 -0.101 0.000 0.905 203 Q HN 0.512 nan 8.270 nan 0.000 0.429 204 A N 0.439 123.230 122.820 -0.048 0.000 1.877 204 A HA -0.093 4.227 4.320 0.000 0.000 0.216 204 A C 2.310 179.903 177.584 0.015 0.000 1.186 204 A CA 1.552 53.584 52.037 -0.010 0.000 0.620 204 A CB -1.421 17.568 19.000 -0.017 0.000 0.822 204 A HN 0.600 nan 8.150 nan 0.000 0.443 205 G N -0.721 108.098 108.800 0.031 0.000 2.442 205 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 205 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 205 G C 1.652 176.604 174.900 0.087 0.000 1.141 205 G CA 1.250 46.392 45.100 0.070 0.000 0.763 205 G HN 0.466 nan 8.290 nan 0.000 0.554 206 M N -0.144 119.529 119.600 0.122 0.000 2.132 206 M HA -0.035 4.445 4.480 0.000 0.000 0.263 206 M C 2.701 179.149 176.300 0.246 0.000 1.065 206 M CA 0.785 56.209 55.300 0.207 0.000 1.122 206 M CB -0.269 32.481 32.600 0.250 0.000 1.365 206 M HN 0.113 nan 8.290 nan 0.000 0.411 207 V N -0.130 119.884 119.914 0.167 0.000 2.255 207 V HA -0.247 3.873 4.120 0.000 0.000 0.247 207 V C 2.322 178.487 176.094 0.120 0.000 1.051 207 V CA 1.733 64.127 62.300 0.157 0.000 1.018 207 V CB -0.552 31.324 31.823 0.087 0.000 0.641 207 V HN 0.263 nan 8.190 nan 0.000 0.445 208 V N 0.711 120.660 119.914 0.058 0.000 2.233 208 V HA -0.220 3.900 4.120 0.000 0.000 0.247 208 V C 2.676 178.769 176.094 -0.002 0.000 1.050 208 V CA 2.358 64.671 62.300 0.023 0.000 1.010 208 V CB -1.533 30.284 31.823 -0.010 0.000 0.637 208 V HN 0.622 nan 8.190 nan 0.000 0.444 209 G N -1.161 107.599 108.800 -0.066 0.000 2.469 209 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 209 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 209 G C 1.422 176.172 174.900 -0.250 0.000 1.136 209 G CA 0.894 45.874 45.100 -0.200 0.000 0.759 209 G HN 0.534 nan 8.290 nan 0.000 0.562 210 F N 0.725 120.729 119.950 0.090 0.000 2.776 210 F HA 0.369 4.896 4.527 0.000 0.000 0.300 210 F C 2.674 178.510 175.800 0.059 0.000 1.116 210 F CA 0.118 58.167 58.000 0.082 0.000 1.375 210 F CB 0.421 39.483 39.000 0.103 0.000 1.109 210 F HN 0.208 nan 8.300 nan 0.000 0.585 211 A N 0.323 123.251 122.820 0.180 0.000 1.968 211 A HA -0.006 4.314 4.320 0.000 0.000 0.217 211 A C 2.388 180.026 177.584 0.091 0.000 1.169 211 A CA 1.297 53.406 52.037 0.121 0.000 0.638 211 A CB -0.926 18.123 19.000 0.082 0.000 0.812 211 A HN 0.267 nan 8.150 nan 0.000 0.446 212 A N 0.730 123.592 122.820 0.070 0.000 2.084 212 A HA -0.143 4.177 4.320 0.000 0.000 0.221 212 A C 1.204 178.826 177.584 0.062 0.000 1.161 212 A CA 1.929 53.995 52.037 0.047 0.000 0.653 212 A CB -0.476 18.534 19.000 0.017 0.000 0.802 212 A HN 0.671 nan 8.150 nan 0.000 0.457 213 D N -4.170 116.289 120.400 0.099 0.000 2.650 213 D HA 0.375 5.015 4.640 0.000 0.000 0.265 213 D C 0.781 177.139 176.300 0.097 0.000 1.339 213 D CA 0.347 54.404 54.000 0.095 0.000 0.816 213 D CB -0.657 40.208 40.800 0.109 0.000 1.091 213 D HN 0.628 nan 8.370 nan 0.000 0.483 214 G N 1.010 109.867 108.800 0.094 0.000 2.179 214 G HA2 -0.389 3.571 3.960 0.000 0.000 0.257 214 G HA3 -0.389 3.571 3.960 0.000 0.000 0.257 214 G C 0.915 175.867 174.900 0.086 0.000 1.010 214 G CA 0.249 45.397 45.100 0.080 0.000 0.736 214 G HN 0.453 nan 8.290 nan 0.000 0.513 215 R N -0.386 120.192 120.500 0.130 0.000 2.432 215 R HA 0.503 4.843 4.340 0.000 0.000 0.260 215 R C 2.651 179.026 176.300 0.125 0.000 0.935 215 R CA 0.620 56.776 56.100 0.093 0.000 1.080 215 R CB 0.069 30.396 30.300 0.045 0.000 1.155 215 R HN 0.420 nan 8.270 nan 0.000 0.531 216 A N 2.483 125.407 122.820 0.173 0.000 1.940 216 A HA -0.251 4.069 4.320 0.000 0.000 0.221 216 A C 1.693 179.351 177.584 0.123 0.000 1.190 216 A CA 2.201 54.343 52.037 0.175 0.000 0.647 216 A CB -0.402 18.677 19.000 0.131 0.000 0.821 216 A HN 0.456 nan 8.150 nan 0.000 0.457 217 D N -1.619 118.838 120.400 0.094 0.000 2.363 217 D HA -0.081 4.559 4.640 0.000 0.000 0.226 217 D C 1.233 177.598 176.300 0.108 0.000 1.020 217 D CA 0.287 54.340 54.000 0.088 0.000 0.892 217 D CB -0.258 40.587 40.800 0.075 0.000 0.900 217 D HN 0.330 nan 8.370 nan 0.000 0.531 218 R N 0.166 120.719 120.500 0.088 0.000 2.290 218 R HA 0.170 4.510 4.340 0.000 0.000 0.197 218 R C 0.400 176.777 176.300 0.128 0.000 0.913 218 R CA -0.121 56.050 56.100 0.118 0.000 1.040 218 R CB 0.046 30.311 30.300 -0.059 0.000 0.992 218 R HN 0.083 nan 8.270 nan 0.000 0.500 219 V N 4.207 124.167 119.914 0.077 0.000 2.381 219 V HA 0.070 4.190 4.120 0.000 0.000 0.257 219 V C 0.503 176.655 176.094 0.097 0.000 1.057 219 V CA 0.034 62.382 62.300 0.078 0.000 1.013 219 V CB 0.408 32.306 31.823 0.125 0.000 1.069 219 V HN 0.031 nan 8.190 nan 0.000 0.484 220 I N 5.278 125.919 120.570 0.118 0.000 2.281 220 I HA 0.290 4.460 4.170 0.000 0.000 0.293 220 I C 1.116 177.268 176.117 0.059 0.000 1.085 220 I CA 0.424 61.783 61.300 0.098 0.000 1.257 220 I CB 0.658 38.732 38.000 0.122 0.000 1.430 220 I HN 0.588 nan 8.210 nan 0.000 0.489 221 G N 5.771 114.594 108.800 0.039 0.000 2.467 221 G HA2 0.444 4.404 3.960 0.000 0.000 0.257 221 G HA3 0.444 4.404 3.960 0.000 0.000 0.257 221 G C -0.455 174.473 174.900 0.047 0.000 1.227 221 G CA -0.226 44.886 45.100 0.019 0.000 0.835 221 G HN 0.358 nan 8.290 nan 0.000 0.556 222 V N 2.509 122.452 119.914 0.049 0.000 2.376 222 V HA 0.150 4.270 4.120 0.000 0.000 0.287 222 V C -0.293 175.864 176.094 0.105 0.000 1.015 222 V CA -0.869 61.495 62.300 0.106 0.000 0.834 222 V CB 1.374 33.247 31.823 0.084 0.000 1.001 222 V HN 0.891 nan 8.190 nan 0.000 0.428 223 D N 4.194 124.659 120.400 0.109 0.000 2.425 223 D HA 0.395 5.035 4.640 0.000 0.000 0.247 223 D C 0.701 177.074 176.300 0.122 0.000 1.147 223 D CA 0.615 54.670 54.000 0.091 0.000 0.879 223 D CB 1.729 42.563 40.800 0.057 0.000 1.179 223 D HN 0.654 nan 8.370 nan 0.000 0.456 224 A N 2.615 125.522 122.820 0.145 0.000 2.469 224 A HA 0.112 4.432 4.320 0.000 0.000 0.245 224 A C 1.719 179.433 177.584 0.217 0.000 1.221 224 A CA 0.419 52.557 52.037 0.168 0.000 0.946 224 A CB -0.185 18.945 19.000 0.215 0.000 1.049 224 A HN 0.525 nan 8.150 nan 0.000 0.529 225 S N -0.727 115.076 115.700 0.172 0.000 2.414 225 S HA 0.310 4.780 4.470 0.000 0.000 0.227 225 S C 1.431 176.098 174.600 0.111 0.000 1.022 225 S CA 1.322 59.607 58.200 0.140 0.000 0.958 225 S CB -0.166 63.041 63.200 0.011 0.000 0.797 225 S HN 2.021 nan 8.310 nan 0.000 0.493 226 A N 0.375 123.239 122.820 0.074 0.000 2.952 226 A HA -0.165 4.155 4.320 0.000 0.000 0.252 226 A C 0.436 178.027 177.584 0.011 0.000 1.323 226 A CA 1.294 53.357 52.037 0.043 0.000 0.957 226 A CB -2.338 16.699 19.000 0.062 0.000 1.130 226 A HN 0.609 nan 8.150 nan 0.000 0.799 227 K N -1.630 118.768 120.400 -0.004 0.000 3.146 227 K HA 0.308 4.628 4.320 0.000 0.000 0.168 227 K C -2.323 174.259 176.600 -0.030 0.000 1.075 227 K CA -1.332 54.937 56.287 -0.029 0.000 0.843 227 K CB 1.375 33.840 32.500 -0.057 0.000 1.002 227 K HN 0.164 nan 8.250 nan 0.000 0.597 228 P HA -0.344 nan 4.420 nan 0.000 0.216 228 P C 1.346 178.632 177.300 -0.025 0.000 1.167 228 P CA 1.927 65.016 63.100 -0.018 0.000 0.933 228 P CB 0.299 31.986 31.700 -0.021 0.000 0.793 229 A N -0.602 122.201 122.820 -0.028 0.000 1.884 229 A HA -0.350 3.970 4.320 0.000 0.000 0.219 229 A C 2.271 179.834 177.584 -0.035 0.000 1.197 229 A CA 2.554 54.574 52.037 -0.029 0.000 0.637 229 A CB -1.632 17.351 19.000 -0.030 0.000 0.827 229 A HN 0.283 nan 8.150 nan 0.000 0.450 230 Q N -1.294 118.479 119.800 -0.045 0.000 2.084 230 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 230 Q C 2.261 178.229 176.000 -0.055 0.000 0.978 230 Q CA 1.912 57.681 55.803 -0.056 0.000 0.844 230 Q CB -0.494 28.198 28.738 -0.076 0.000 0.898 230 Q HN 0.685 nan 8.270 nan 0.000 0.426 231 T N 0.735 115.259 114.554 -0.050 0.000 2.674 231 T HA -0.179 4.171 4.350 0.000 0.000 0.265 231 T C 1.722 176.403 174.700 -0.032 0.000 1.039 231 T CA 1.349 63.424 62.100 -0.043 0.000 1.150 231 T CB -0.215 68.637 68.868 -0.028 0.000 0.864 231 T HN 0.271 nan 8.240 nan 0.000 0.427 232 R N 0.929 121.415 120.500 -0.024 0.000 2.103 232 R HA -0.149 4.191 4.340 0.000 0.000 0.242 232 R C 2.483 178.771 176.300 -0.020 0.000 1.142 232 R CA 1.655 57.744 56.100 -0.018 0.000 0.960 232 R CB -0.214 30.078 30.300 -0.014 0.000 0.858 232 R HN 0.321 nan 8.270 nan 0.000 0.439 233 E N 0.656 120.841 120.200 -0.025 0.000 2.077 233 E HA -0.273 4.077 4.350 0.000 0.000 0.193 233 E C 1.816 178.400 176.600 -0.027 0.000 0.989 233 E CA 1.701 58.086 56.400 -0.025 0.000 0.800 233 E CB -0.057 29.625 29.700 -0.029 0.000 0.746 233 E HN 0.479 nan 8.360 nan 0.000 0.452 234 Q N 0.126 119.905 119.800 -0.035 0.000 2.119 234 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 234 Q C 2.400 178.382 176.000 -0.030 0.000 0.972 234 Q CA 1.439 57.219 55.803 -0.037 0.000 0.847 234 Q CB -0.072 28.637 28.738 -0.049 0.000 0.903 234 Q HN 0.337 nan 8.270 nan 0.000 0.433 235 I N -0.184 120.369 120.570 -0.028 0.000 2.142 235 I HA -0.320 3.850 4.170 0.000 0.000 0.240 235 I C 2.163 178.272 176.117 -0.014 0.000 1.078 235 I CA 1.545 62.831 61.300 -0.023 0.000 1.343 235 I CB -0.557 37.431 38.000 -0.020 0.000 1.046 235 I HN 0.256 nan 8.210 nan 0.000 0.405 236 T N 0.347 114.895 114.554 -0.010 0.000 2.607 236 T HA -0.290 4.060 4.350 0.000 0.000 0.267 236 T C 1.987 176.683 174.700 -0.007 0.000 1.049 236 T CA 1.908 64.005 62.100 -0.005 0.000 1.162 236 T CB -0.412 68.453 68.868 -0.005 0.000 0.863 236 T HN 0.303 nan 8.240 nan 0.000 0.424 237 R N 0.619 121.112 120.500 -0.012 0.000 2.083 237 R HA -0.056 4.284 4.340 0.000 0.000 0.237 237 R C 2.455 178.747 176.300 -0.013 0.000 1.137 237 R CA 1.581 57.673 56.100 -0.013 0.000 0.951 237 R CB -0.504 29.785 30.300 -0.019 0.000 0.851 237 R HN 0.416 nan 8.270 nan 0.000 0.434 238 I N 0.657 121.218 120.570 -0.016 0.000 2.286 238 I HA -0.226 3.944 4.170 0.000 0.000 0.248 238 I C 2.557 178.666 176.117 -0.015 0.000 1.115 238 I CA 1.145 62.436 61.300 -0.015 0.000 1.392 238 I CB -0.383 37.608 38.000 -0.015 0.000 1.065 238 I HN 0.349 nan 8.210 nan 0.000 0.418 239 A N 1.029 123.843 122.820 -0.010 0.000 1.877 239 A HA -0.205 4.115 4.320 0.000 0.000 0.216 239 A C 2.399 179.981 177.584 -0.004 0.000 1.186 239 A CA 1.522 53.557 52.037 -0.004 0.000 0.620 239 A CB -0.561 18.444 19.000 0.007 0.000 0.822 239 A HN 0.281 nan 8.150 nan 0.000 0.443 240 R N -0.911 119.588 120.500 -0.001 0.000 2.091 240 R HA -0.161 4.179 4.340 0.000 0.000 0.238 240 R C 2.587 178.886 176.300 -0.003 0.000 1.136 240 R CA 1.468 57.569 56.100 0.001 0.000 0.959 240 R CB -0.326 29.975 30.300 0.002 0.000 0.856 240 R HN 0.662 nan 8.270 nan 0.000 0.437 241 Q N 0.517 120.312 119.800 -0.008 0.000 2.061 241 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 241 Q C 1.637 177.625 176.000 -0.021 0.000 0.984 241 Q CA 2.272 58.069 55.803 -0.011 0.000 0.846 241 Q CB -0.158 28.571 28.738 -0.015 0.000 0.902 241 Q HN 0.286 nan 8.270 nan 0.000 0.421 242 T N 1.222 115.755 114.554 -0.035 0.000 2.777 242 T HA -0.007 4.343 4.350 0.000 0.000 0.266 242 T C 1.866 176.538 174.700 -0.047 0.000 1.040 242 T CA 1.374 63.434 62.100 -0.067 0.000 1.141 242 T CB -0.428 68.394 68.868 -0.077 0.000 0.868 242 T HN 0.469 nan 8.240 nan 0.000 0.444 243 A N 1.901 124.709 122.820 -0.021 0.000 1.903 243 A HA -0.226 4.094 4.320 0.000 0.000 0.219 243 A C 2.307 179.897 177.584 0.010 0.000 1.191 243 A CA 1.980 54.015 52.037 -0.004 0.000 0.638 243 A CB -0.594 18.410 19.000 0.007 0.000 0.823 243 A HN 0.500 nan 8.150 nan 0.000 0.451 244 E N -0.163 120.045 120.200 0.014 0.000 2.106 244 E HA -0.213 4.137 4.350 0.000 0.000 0.192 244 E C 1.939 178.575 176.600 0.059 0.000 0.984 244 E CA 1.552 57.971 56.400 0.032 0.000 0.806 244 E CB -0.185 29.532 29.700 0.027 0.000 0.750 244 E HN 0.420 nan 8.360 nan 0.000 0.458 245 K N 0.377 120.805 120.400 0.047 0.000 2.152 245 K HA -0.117 4.203 4.320 0.000 0.000 0.206 245 K C 2.064 178.798 176.600 0.223 0.000 1.048 245 K CA 1.450 57.803 56.287 0.110 0.000 0.933 245 K CB -0.132 32.333 32.500 -0.058 0.000 0.721 245 K HN 0.231 nan 8.250 nan 0.000 0.447 246 V N -4.838 115.140 119.914 0.106 0.000 3.644 246 V HA 0.391 4.511 4.120 0.000 0.000 0.267 246 V C 0.942 177.099 176.094 0.106 0.000 1.277 246 V CA 0.407 62.798 62.300 0.152 0.000 1.096 246 V CB 0.098 31.943 31.823 0.036 0.000 0.828 246 V HN 0.256 nan 8.190 nan 0.000 0.446 247 G N 0.999 109.842 108.800 0.073 0.000 2.207 247 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 247 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 247 G C -0.349 174.571 174.900 0.035 0.000 1.053 247 G CA 0.073 45.203 45.100 0.051 0.000 0.764 247 G HN 0.803 nan 8.290 nan 0.000 0.495 248 L N 0.820 122.060 121.223 0.028 0.000 2.597 248 L HA 0.354 4.694 4.340 0.000 0.000 0.271 248 L C 1.356 178.241 176.870 0.024 0.000 1.157 248 L CA 0.586 55.439 54.840 0.023 0.000 0.928 248 L CB 0.027 42.097 42.059 0.020 0.000 1.216 248 L HN 0.360 nan 8.230 nan 0.000 0.481 249 E N 5.153 125.367 120.200 0.023 0.000 2.428 249 E HA -0.043 4.307 4.350 0.000 0.000 0.199 249 E C 0.203 176.816 176.600 0.022 0.000 1.172 249 E CA 0.109 56.522 56.400 0.022 0.000 0.941 249 E CB -0.052 29.660 29.700 0.020 0.000 1.001 249 E HN 0.506 nan 8.360 nan 0.000 0.501 250 R N 0.299 120.814 120.500 0.024 0.000 2.764 250 R HA 0.201 4.541 4.340 0.000 0.000 0.270 250 R C -1.543 174.772 176.300 0.025 0.000 1.014 250 R CA -0.706 55.409 56.100 0.026 0.000 0.904 250 R CB 1.651 31.969 30.300 0.031 0.000 1.236 250 R HN -0.116 nan 8.270 nan 0.000 0.466 251 D N 1.892 122.306 120.400 0.024 0.000 2.198 251 D HA 0.308 4.948 4.640 0.000 0.000 0.247 251 D C -0.182 176.133 176.300 0.025 0.000 1.010 251 D CA -0.377 53.636 54.000 0.022 0.000 0.880 251 D CB 1.558 42.369 40.800 0.018 0.000 1.209 251 D HN 0.288 nan 8.370 nan 0.000 0.451 252 I N 2.750 123.334 120.570 0.023 0.000 2.363 252 I HA 0.091 4.261 4.170 0.000 0.000 0.292 252 I C 0.751 176.882 176.117 0.022 0.000 1.075 252 I CA -0.211 61.105 61.300 0.026 0.000 1.333 252 I CB 0.017 38.031 38.000 0.024 0.000 1.415 252 I HN 0.177 nan 8.210 nan 0.000 0.502 253 M N 5.981 125.596 119.600 0.025 0.000 2.267 253 M HA 0.333 4.813 4.480 0.000 0.000 0.303 253 M C 1.545 177.857 176.300 0.020 0.000 1.164 253 M CA -0.282 55.030 55.300 0.021 0.000 1.060 253 M CB 0.393 33.007 32.600 0.022 0.000 1.455 253 M HN 0.440 nan 8.290 nan 0.000 0.483 254 R N 0.491 121.000 120.500 0.015 0.000 2.148 254 R HA 0.006 4.346 4.340 0.000 0.000 0.227 254 R C 1.644 177.953 176.300 0.016 0.000 1.103 254 R CA 1.360 57.467 56.100 0.012 0.000 0.983 254 R CB -0.334 29.970 30.300 0.007 0.000 0.874 254 R HN 0.771 nan 8.270 nan 0.000 0.451 255 A N 1.030 123.861 122.820 0.019 0.000 2.206 255 A HA -0.069 4.251 4.320 0.000 0.000 0.211 255 A C 0.991 178.595 177.584 0.033 0.000 1.158 255 A CA 0.857 52.908 52.037 0.023 0.000 0.761 255 A CB 0.024 19.037 19.000 0.023 0.000 0.801 255 A HN 0.094 nan 8.150 nan 0.000 0.473 256 D N -0.596 119.825 120.400 0.036 0.000 2.323 256 D HA 0.070 4.710 4.640 0.000 0.000 0.209 256 D C 0.048 176.378 176.300 0.051 0.000 0.973 256 D CA 0.598 54.628 54.000 0.049 0.000 0.874 256 D CB 0.329 41.160 40.800 0.051 0.000 0.930 256 D HN 0.161 nan 8.370 nan 0.000 0.521 257 V N 2.053 121.989 119.914 0.037 0.000 2.318 257 V HA 0.191 4.311 4.120 0.000 0.000 0.271 257 V C 0.115 176.226 176.094 0.028 0.000 1.030 257 V CA -0.561 61.758 62.300 0.032 0.000 0.844 257 V CB 1.779 33.613 31.823 0.019 0.000 1.015 257 V HN -0.243 nan 8.190 nan 0.000 0.460 258 V N 6.865 126.801 119.914 0.036 0.000 2.370 258 V HA 0.489 4.609 4.120 0.000 0.000 0.283 258 V C -0.382 175.729 176.094 0.028 0.000 1.023 258 V CA -0.512 61.807 62.300 0.032 0.000 0.857 258 V CB 1.593 33.443 31.823 0.046 0.000 0.985 258 V HN 0.640 nan 8.190 nan 0.000 0.443 259 L N 4.605 125.840 121.223 0.020 0.000 2.427 259 L HA 0.555 4.895 4.340 0.000 0.000 0.264 259 L C -0.455 176.430 176.870 0.025 0.000 0.989 259 L CA -0.036 54.818 54.840 0.023 0.000 0.865 259 L CB 1.435 43.501 42.059 0.012 0.000 1.209 259 L HN 0.618 nan 8.230 nan 0.000 0.430 260 D N 3.007 123.439 120.400 0.054 0.000 2.348 260 D HA 0.097 4.737 4.640 0.000 0.000 0.253 260 D C 0.313 176.644 176.300 0.051 0.000 1.161 260 D CA 0.178 54.217 54.000 0.064 0.000 0.876 260 D CB 1.198 42.101 40.800 0.171 0.000 1.160 260 D HN 0.699 nan 8.370 nan 0.000 0.459 261 E N 2.565 122.742 120.200 -0.038 0.000 2.481 261 E HA 0.085 4.435 4.350 0.000 0.000 0.198 261 E C 1.253 177.744 176.600 -0.181 0.000 1.027 261 E CA -0.154 56.208 56.400 -0.065 0.000 0.900 261 E CB 0.555 30.218 29.700 -0.061 0.000 0.993 261 E HN 0.351 nan 8.360 nan 0.000 0.482 262 R N 0.113 120.370 120.500 -0.406 0.000 2.280 262 R HA 0.022 4.362 4.340 0.000 0.000 0.207 262 R C 0.509 176.233 176.300 -0.961 0.000 1.043 262 R CA 0.818 56.452 56.100 -0.776 0.000 1.006 262 R CB 0.031 29.645 30.300 -1.142 0.000 0.885 262 R HN 0.162 nan 8.270 nan 0.000 0.467 263 F N -1.459 118.432 119.950 -0.099 0.000 2.683 263 F HA 0.384 4.911 4.527 0.000 0.000 0.306 263 F C 1.603 177.398 175.800 -0.007 0.000 1.102 263 F CA -0.416 57.520 58.000 -0.107 0.000 1.244 263 F CB 0.407 39.275 39.000 -0.220 0.000 1.029 263 F HN -0.102 nan 8.300 nan 0.000 0.545 264 A N 0.571 123.444 122.820 0.087 0.000 2.067 264 A HA 0.307 4.627 4.320 0.000 0.000 0.217 264 A C 1.823 179.438 177.584 0.052 0.000 1.156 264 A CA 0.661 52.746 52.037 0.081 0.000 0.683 264 A CB -0.987 18.049 19.000 0.060 0.000 0.808 264 A HN 0.303 nan 8.150 nan 0.000 0.455 265 G N -0.144 108.676 108.800 0.033 0.000 2.690 265 G HA2 0.311 4.271 3.960 0.000 0.000 0.239 265 G HA3 0.311 4.271 3.960 0.000 0.000 0.239 265 G C -0.952 173.961 174.900 0.023 0.000 1.233 265 G CA -0.157 44.956 45.100 0.022 0.000 0.847 265 G HN 0.205 nan 8.290 nan 0.000 0.588 266 P HA 0.049 nan 4.420 nan 0.000 0.221 266 P C 0.246 177.556 177.300 0.017 0.000 1.155 266 P CA 0.991 64.098 63.100 0.011 0.000 0.812 266 P CB 0.667 32.373 31.700 0.010 0.000 0.801 267 E N -2.510 117.700 120.200 0.017 0.000 2.445 267 E HA 0.244 4.594 4.350 0.000 0.000 0.279 267 E C -1.286 175.339 176.600 0.042 0.000 1.018 267 E CA -1.055 55.372 56.400 0.044 0.000 0.816 267 E CB 0.817 30.550 29.700 0.055 0.000 1.356 267 E HN -0.138 nan 8.360 nan 0.000 0.462 268 Y N 0.819 121.118 120.300 -0.002 0.000 2.620 268 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 268 Y C 1.158 177.063 175.900 0.009 0.000 1.186 268 Y CA 1.819 59.914 58.100 -0.009 0.000 1.467 268 Y CB 0.291 38.752 38.460 0.002 0.000 1.262 268 Y HN 0.711 nan 8.280 nan 0.000 0.550 269 G N 4.654 112.898 108.800 -0.928 0.000 2.176 269 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 269 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 269 G C -0.472 174.249 174.900 -0.300 0.000 0.979 269 G CA 0.159 44.849 45.100 -0.684 0.000 0.641 269 G HN 0.700 nan 8.290 nan 0.000 0.530 270 L N 2.124 123.212 121.223 -0.225 0.000 2.333 270 L HA 0.489 4.829 4.340 0.000 0.000 0.280 270 L C -2.083 174.700 176.870 -0.145 0.000 1.004 270 L CA -2.192 52.562 54.840 -0.142 0.000 0.820 270 L CB 2.437 44.468 42.059 -0.046 0.000 1.247 270 L HN -0.046 nan 8.230 nan 0.000 0.416 271 P HA 0.200 nan 4.420 nan 0.000 0.279 271 P C -1.430 175.833 177.300 -0.061 0.000 1.252 271 P CA -0.530 62.494 63.100 -0.126 0.000 0.811 271 P CB 1.394 32.987 31.700 -0.179 0.000 1.035 272 N N 1.015 119.702 118.700 -0.022 0.000 2.671 272 N HA 0.157 4.897 4.740 0.000 0.000 0.303 272 N C 0.565 176.048 175.510 -0.044 0.000 1.277 272 N CA -0.555 52.490 53.050 -0.007 0.000 0.933 272 N CB 0.792 39.306 38.487 0.046 0.000 1.190 272 N HN 0.248 nan 8.380 nan 0.000 0.600 273 E N -0.012 120.163 120.200 -0.042 0.000 2.204 273 E HA -0.057 4.293 4.350 0.000 0.000 0.194 273 E C 1.774 178.293 176.600 -0.136 0.000 0.989 273 E CA 0.975 57.332 56.400 -0.072 0.000 0.824 273 E CB -0.772 28.901 29.700 -0.045 0.000 0.756 273 E HN 0.851 nan 8.360 nan 0.000 0.477 274 G N 0.760 109.438 108.800 -0.202 0.000 2.408 274 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 274 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 274 G C 1.663 176.129 174.900 -0.724 0.000 1.150 274 G CA 1.290 46.038 45.100 -0.587 0.000 0.776 274 G HN 0.233 nan 8.290 nan 0.000 0.542 275 T N 1.875 116.207 114.554 -0.369 0.000 2.635 275 T HA -0.116 4.234 4.350 0.000 0.000 0.267 275 T C 2.396 177.032 174.700 -0.106 0.000 1.040 275 T CA 1.169 63.186 62.100 -0.140 0.000 1.156 275 T CB -0.295 68.555 68.868 -0.030 0.000 0.863 275 T HN 0.167 nan 8.240 nan 0.000 0.430 276 L N 0.701 121.872 121.223 -0.087 0.000 2.046 276 L HA -0.082 4.258 4.340 0.000 0.000 0.208 276 L C 2.961 179.822 176.870 -0.015 0.000 1.077 276 L CA 1.363 56.198 54.840 -0.008 0.000 0.747 276 L CB -0.656 41.361 42.059 -0.070 0.000 0.896 276 L HN 0.290 nan 8.230 nan 0.000 0.432 277 E N 0.835 120.982 120.200 -0.089 0.000 2.051 277 E HA -0.240 4.110 4.350 0.000 0.000 0.192 277 E C 2.181 178.732 176.600 -0.081 0.000 0.991 277 E CA 1.523 57.876 56.400 -0.079 0.000 0.799 277 E CB 0.099 29.739 29.700 -0.101 0.000 0.748 277 E HN 0.429 nan 8.360 nan 0.000 0.449 278 A N 1.336 124.083 122.820 -0.122 0.000 1.902 278 A HA -0.152 4.168 4.320 0.000 0.000 0.217 278 A C 2.328 179.859 177.584 -0.089 0.000 1.181 278 A CA 1.295 53.273 52.037 -0.098 0.000 0.623 278 A CB -0.666 18.284 19.000 -0.083 0.000 0.818 278 A HN 0.301 nan 8.150 nan 0.000 0.443 279 I N -1.005 119.529 120.570 -0.061 0.000 2.163 279 I HA -0.306 3.864 4.170 0.000 0.000 0.243 279 I C 2.851 178.930 176.117 -0.064 0.000 1.085 279 I CA 1.679 62.944 61.300 -0.059 0.000 1.347 279 I CB -0.336 37.662 38.000 -0.004 0.000 1.044 279 I HN 0.310 nan 8.210 nan 0.000 0.408 280 R N 0.330 120.814 120.500 -0.027 0.000 2.066 280 R HA -0.109 4.231 4.340 0.000 0.000 0.232 280 R C 2.382 178.634 176.300 -0.080 0.000 1.131 280 R CA 1.111 57.190 56.100 -0.034 0.000 0.955 280 R CB -0.384 29.919 30.300 0.004 0.000 0.851 280 R HN 0.336 nan 8.270 nan 0.000 0.432 281 L N 0.211 121.374 121.223 -0.100 0.000 2.012 281 L HA -0.272 4.068 4.340 0.000 0.000 0.210 281 L C 2.498 179.267 176.870 -0.169 0.000 1.073 281 L CA 1.542 56.285 54.840 -0.161 0.000 0.748 281 L CB -0.355 41.610 42.059 -0.158 0.000 0.891 281 L HN 0.434 nan 8.230 nan 0.000 0.431 282 C N -0.279 118.935 119.300 -0.144 0.000 2.446 282 C HA -0.088 4.372 4.460 0.000 0.000 0.277 282 C C 3.033 177.953 174.990 -0.116 0.000 1.275 282 C CA 0.821 59.751 59.018 -0.147 0.000 1.727 282 C CB -0.877 26.756 27.740 -0.178 0.000 2.010 282 C HN 0.650 nan 8.230 nan 0.000 0.486 283 A N 0.408 123.166 122.820 -0.103 0.000 1.898 283 A HA -0.110 4.210 4.320 0.000 0.000 0.216 283 A C 2.251 179.789 177.584 -0.076 0.000 1.181 283 A CA 1.451 53.438 52.037 -0.083 0.000 0.620 283 A CB -0.548 18.399 19.000 -0.089 0.000 0.819 283 A HN 0.738 nan 8.150 nan 0.000 0.442 284 R N -0.613 119.835 120.500 -0.087 0.000 2.236 284 R HA -0.018 4.322 4.340 0.000 0.000 0.208 284 R C 1.940 178.188 176.300 -0.086 0.000 1.036 284 R CA 1.446 57.498 56.100 -0.080 0.000 1.001 284 R CB -0.214 30.038 30.300 -0.080 0.000 0.896 284 R HN 0.721 nan 8.270 nan 0.000 0.464 285 T N -2.633 111.857 114.554 -0.108 0.000 3.015 285 T HA 0.155 4.505 4.350 0.000 0.000 0.250 285 T C 1.329 175.989 174.700 -0.067 0.000 1.057 285 T CA 0.178 62.219 62.100 -0.099 0.000 1.066 285 T CB 0.429 69.213 68.868 -0.141 0.000 0.959 285 T HN 0.006 nan 8.240 nan 0.000 0.488 286 E N 0.373 120.535 120.200 -0.063 0.000 2.603 286 E HA 0.278 4.628 4.350 0.000 0.000 0.224 286 E C 1.374 177.958 176.600 -0.026 0.000 0.896 286 E CA 0.525 56.900 56.400 -0.042 0.000 1.224 286 E CB 0.958 30.632 29.700 -0.044 0.000 1.206 286 E HN 0.559 nan 8.360 nan 0.000 0.576 287 G N 2.486 111.266 108.800 -0.033 0.000 2.143 287 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 287 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 287 G C 0.202 175.096 174.900 -0.010 0.000 0.981 287 G CA 0.736 45.822 45.100 -0.023 0.000 0.665 287 G HN 0.244 nan 8.290 nan 0.000 0.528 288 M N 1.094 120.691 119.600 -0.006 0.000 2.101 288 M HA 0.666 5.146 4.480 0.000 0.000 0.340 288 M C 0.075 176.387 176.300 0.020 0.000 1.057 288 M CA -0.732 54.590 55.300 0.037 0.000 0.984 288 M CB 0.588 33.229 32.600 0.068 0.000 1.560 288 M HN 0.112 nan 8.290 nan 0.000 0.435 289 L N 4.418 125.670 121.223 0.049 0.000 2.375 289 L HA 0.594 4.934 4.340 0.000 0.000 0.271 289 L C 0.331 177.243 176.870 0.071 0.000 1.107 289 L CA -0.310 54.533 54.840 0.006 0.000 0.806 289 L CB 1.532 43.569 42.059 -0.037 0.000 1.146 289 L HN 0.736 nan 8.230 nan 0.000 0.447 290 T N -2.436 112.094 114.554 -0.040 0.000 2.865 290 T HA 0.504 4.854 4.350 0.000 0.000 0.294 290 T C -1.069 173.598 174.700 -0.055 0.000 1.119 290 T CA -1.050 61.018 62.100 -0.053 0.000 1.007 290 T CB 2.231 71.019 68.868 -0.134 0.000 1.225 290 T HN 0.609 nan 8.240 nan 0.000 0.515 291 D N -0.171 120.220 120.400 -0.015 0.000 2.384 291 D HA 0.363 5.003 4.640 0.000 0.000 0.250 291 D C -2.100 174.143 176.300 -0.094 0.000 1.029 291 D CA -2.061 51.909 54.000 -0.050 0.000 0.990 291 D CB 1.729 42.536 40.800 0.012 0.000 1.175 291 D HN 0.325 nan 8.370 nan 0.000 0.532 292 P HA -0.006 nan 4.420 nan 0.000 0.241 292 P C 1.229 178.300 177.300 -0.381 0.000 1.191 292 P CA 0.202 63.112 63.100 -0.315 0.000 0.771 292 P CB 0.520 31.889 31.700 -0.551 0.000 0.929 293 V N -1.864 117.823 119.914 -0.378 0.000 2.436 293 V HA -0.052 4.068 4.120 0.000 0.000 0.240 293 V C 2.093 177.906 176.094 -0.468 0.000 1.040 293 V CA 1.462 63.450 62.300 -0.520 0.000 1.052 293 V CB -0.964 30.445 31.823 -0.690 0.000 0.707 293 V HN -0.026 nan 8.190 nan 0.000 0.469 294 Y N -0.270 120.022 120.300 -0.012 0.000 2.543 294 Y HA 0.183 4.733 4.550 0.000 0.000 0.249 294 Y C 2.647 178.562 175.900 0.026 0.000 1.081 294 Y CA 0.076 58.196 58.100 0.034 0.000 1.336 294 Y CB -0.261 38.235 38.460 0.060 0.000 1.208 294 Y HN -0.041 nan 8.280 nan 0.000 0.502 295 E N 0.551 120.883 120.200 0.220 0.000 2.110 295 E HA -0.136 4.214 4.350 0.000 0.000 0.193 295 E C 2.326 178.982 176.600 0.093 0.000 0.988 295 E CA 1.200 57.677 56.400 0.128 0.000 0.804 295 E CB -0.941 28.781 29.700 0.037 0.000 0.745 295 E HN 0.603 nan 8.360 nan 0.000 0.458 296 G N 1.477 110.299 108.800 0.037 0.000 2.448 296 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 296 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 296 G C 1.595 176.530 174.900 0.059 0.000 1.127 296 G CA 0.717 45.822 45.100 0.009 0.000 0.766 296 G HN 0.246 nan 8.290 nan 0.000 0.552 297 K N 0.752 121.204 120.400 0.087 0.000 2.116 297 K HA -0.025 4.295 4.320 0.000 0.000 0.203 297 K C 2.961 179.614 176.600 0.089 0.000 1.052 297 K CA 1.268 57.638 56.287 0.138 0.000 0.952 297 K CB -0.074 32.504 32.500 0.129 0.000 0.729 297 K HN 0.436 nan 8.250 nan 0.000 0.446 298 S N 0.903 116.666 115.700 0.104 0.000 2.428 298 S HA -0.139 4.331 4.470 0.000 0.000 0.230 298 S C 2.001 176.682 174.600 0.135 0.000 1.014 298 S CA 0.843 59.104 58.200 0.101 0.000 0.957 298 S CB -0.113 63.164 63.200 0.129 0.000 0.784 298 S HN 0.134 nan 8.310 nan 0.000 0.499 299 M N 2.102 121.768 119.600 0.110 0.000 2.156 299 M HA 0.008 4.488 4.480 0.000 0.000 0.264 299 M C 1.966 178.214 176.300 -0.087 0.000 1.067 299 M CA 1.827 57.056 55.300 -0.118 0.000 1.131 299 M CB -1.087 31.372 32.600 -0.234 0.000 1.368 299 M HN 0.592 nan 8.290 nan 0.000 0.416 300 H N -1.012 117.957 119.070 -0.168 0.000 2.319 300 H HA -0.107 4.449 4.556 0.000 0.000 0.299 300 H C 1.822 176.874 175.328 -0.459 0.000 1.092 300 H CA 1.360 57.298 56.048 -0.184 0.000 1.302 300 H CB -0.316 29.410 29.762 -0.060 0.000 1.373 300 H HN 0.503 nan 8.280 nan 0.000 0.497 301 G N 0.966 109.230 108.800 -0.893 0.000 2.459 301 G HA2 -0.352 3.608 3.960 0.000 0.000 0.217 301 G HA3 -0.352 3.608 3.960 0.000 0.000 0.217 301 G C 1.851 176.341 174.900 -0.683 0.000 1.183 301 G CA 0.901 44.918 45.100 -1.805 0.000 0.776 301 G HN 0.483 nan 8.290 nan 0.000 0.552 302 M N 0.075 119.522 119.600 -0.256 0.000 2.082 302 M HA -0.071 4.409 4.480 0.000 0.000 0.258 302 M C 2.537 178.856 176.300 0.031 0.000 1.069 302 M CA 1.640 56.947 55.300 0.012 0.000 1.102 302 M CB -0.269 32.364 32.600 0.055 0.000 1.336 302 M HN 0.276 nan 8.290 nan 0.000 0.404 303 I N -0.142 120.406 120.570 -0.037 0.000 2.226 303 I HA -0.277 3.893 4.170 0.000 0.000 0.245 303 I C 2.322 178.472 176.117 0.055 0.000 1.100 303 I CA 1.391 62.702 61.300 0.018 0.000 1.374 303 I CB -0.562 37.449 38.000 0.018 0.000 1.057 303 I HN 0.353 nan 8.210 nan 0.000 0.413 304 E N 0.968 121.185 120.200 0.028 0.000 2.077 304 E HA -0.205 4.145 4.350 0.000 0.000 0.193 304 E C 2.205 178.850 176.600 0.076 0.000 0.989 304 E CA 1.527 57.982 56.400 0.091 0.000 0.800 304 E CB -0.138 29.665 29.700 0.171 0.000 0.746 304 E HN 0.319 nan 8.360 nan 0.000 0.452 305 M N -0.908 118.713 119.600 0.035 0.000 2.065 305 M HA -0.203 4.277 4.480 0.000 0.000 0.259 305 M C 2.185 178.540 176.300 0.091 0.000 1.071 305 M CA 1.442 56.732 55.300 -0.015 0.000 1.109 305 M CB -0.406 32.108 32.600 -0.143 0.000 1.313 305 M HN 0.027 nan 8.290 nan 0.000 0.408 306 V N 0.234 120.312 119.914 0.274 0.000 2.252 306 V HA -0.354 3.766 4.120 0.000 0.000 0.249 306 V C 2.368 178.529 176.094 0.112 0.000 1.056 306 V CA 2.403 64.853 62.300 0.249 0.000 1.022 306 V CB -0.898 31.014 31.823 0.148 0.000 0.641 306 V HN 0.485 nan 8.190 nan 0.000 0.445 307 R N 0.406 120.956 120.500 0.084 0.000 2.117 307 R HA -0.195 4.145 4.340 0.000 0.000 0.243 307 R C 1.744 178.068 176.300 0.040 0.000 1.143 307 R CA 2.013 58.146 56.100 0.056 0.000 0.968 307 R CB -0.257 30.082 30.300 0.065 0.000 0.863 307 R HN 0.553 nan 8.270 nan 0.000 0.444 308 N N -0.452 118.270 118.700 0.037 0.000 2.383 308 N HA 0.044 4.784 4.740 0.000 0.000 0.192 308 N C 0.587 176.094 175.510 -0.004 0.000 1.141 308 N CA 1.013 54.071 53.050 0.013 0.000 0.851 308 N CB 0.895 39.386 38.487 0.005 0.000 0.976 308 N HN 0.489 nan 8.380 nan 0.000 0.465 309 G N 1.190 109.997 108.800 0.012 0.000 2.168 309 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 309 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 309 G C 0.769 175.652 174.900 -0.028 0.000 0.997 309 G CA 0.541 45.647 45.100 0.011 0.000 0.708 309 G HN 0.445 nan 8.290 nan 0.000 0.520 310 E N -1.292 118.846 120.200 -0.103 0.000 2.347 310 E HA 0.125 4.475 4.350 0.000 0.000 0.196 310 E C 0.305 176.691 176.600 -0.356 0.000 1.008 310 E CA 0.204 56.457 56.400 -0.246 0.000 0.852 310 E CB 0.089 29.571 29.700 -0.363 0.000 0.783 310 E HN 0.538 nan 8.360 nan 0.000 0.505 311 F N 0.808 120.692 119.950 -0.111 0.000 2.404 311 F HA 0.288 4.815 4.527 0.000 0.000 0.339 311 F C -2.054 173.731 175.800 -0.025 0.000 1.105 311 F CA -3.181 54.738 58.000 -0.134 0.000 1.087 311 F CB 0.856 39.786 39.000 -0.118 0.000 1.143 311 F HN -0.271 nan 8.300 nan 0.000 0.491 312 P HA 0.027 nan 4.420 nan 0.000 0.271 312 P C -0.496 176.883 177.300 0.132 0.000 1.220 312 P CA -0.272 62.931 63.100 0.171 0.000 0.768 312 P CB 0.446 32.269 31.700 0.205 0.000 0.848 313 E N 2.410 122.651 120.200 0.068 0.000 2.568 313 E HA 0.081 4.431 4.350 0.000 0.000 0.262 313 E C 1.178 177.784 176.600 0.010 0.000 0.961 313 E CA 1.184 57.595 56.400 0.017 0.000 0.945 313 E CB -0.349 29.354 29.700 0.005 0.000 0.924 313 E HN 0.757 nan 8.360 nan 0.000 0.467 314 G N 2.916 111.681 108.800 -0.059 0.000 2.217 314 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 314 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 314 G C 0.321 175.238 174.900 0.027 0.000 0.990 314 G CA 0.190 45.275 45.100 -0.026 0.000 0.627 314 G HN 0.607 nan 8.290 nan 0.000 0.522 315 S N 0.477 116.210 115.700 0.056 0.000 2.566 315 S HA 0.476 4.946 4.470 0.000 0.000 0.280 315 S C 0.649 175.323 174.600 0.122 0.000 1.343 315 S CA 0.157 58.438 58.200 0.135 0.000 1.036 315 S CB 0.660 64.045 63.200 0.308 0.000 0.866 315 S HN 0.497 nan 8.310 nan 0.000 0.526 316 R N 1.446 122.031 120.500 0.142 0.000 2.320 316 R HA 0.428 4.768 4.340 0.000 0.000 0.319 316 R C -1.472 175.009 176.300 0.302 0.000 0.969 316 R CA -0.440 55.796 56.100 0.225 0.000 0.857 316 R CB 1.258 31.533 30.300 -0.042 0.000 1.160 316 R HN 0.311 nan 8.270 nan 0.000 0.491 317 V N 4.834 124.892 119.914 0.240 0.000 2.394 317 V HA 0.252 4.372 4.120 0.000 0.000 0.282 317 V C -0.366 175.838 176.094 0.183 0.000 1.031 317 V CA -0.828 61.538 62.300 0.110 0.000 0.881 317 V CB 1.537 33.163 31.823 -0.328 0.000 0.982 317 V HN 0.490 nan 8.190 nan 0.000 0.451 318 L N 6.438 127.685 121.223 0.040 0.000 2.259 318 L HA 0.438 4.778 4.340 0.000 0.000 0.288 318 L C -0.689 176.224 176.870 0.073 0.000 1.051 318 L CA -0.264 54.499 54.840 -0.127 0.000 0.824 318 L CB 0.521 42.181 42.059 -0.666 0.000 1.206 318 L HN 0.647 nan 8.230 nan 0.000 0.429 319 Y N 4.939 125.262 120.300 0.038 0.000 2.393 319 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 319 Y C 0.218 176.182 175.900 0.105 0.000 1.029 319 Y CA -0.450 57.682 58.100 0.054 0.000 1.239 319 Y CB 0.835 39.319 38.460 0.039 0.000 1.170 319 Y HN 0.753 nan 8.280 nan 0.000 0.515 320 A N 6.567 129.164 122.820 -0.371 0.000 2.279 320 A HA 0.176 4.496 4.320 0.000 0.000 0.306 320 A C -0.959 176.369 177.584 -0.426 0.000 1.300 320 A CA -0.490 51.429 52.037 -0.196 0.000 0.925 320 A CB -0.540 18.331 19.000 -0.214 0.000 1.152 320 A HN 0.975 nan 8.150 nan 0.000 0.544 321 H N 3.609 122.591 119.070 -0.147 0.000 2.846 321 H HA 0.356 4.912 4.556 0.000 0.000 0.278 321 H C 0.451 175.780 175.328 0.002 0.000 1.117 321 H CA -0.671 55.367 56.048 -0.017 0.000 1.406 321 H CB 0.442 30.340 29.762 0.227 0.000 1.445 321 H HN 0.674 nan 8.280 nan 0.000 0.469 322 L N 4.365 125.708 121.223 0.200 0.000 2.492 322 L HA 0.208 4.548 4.340 0.000 0.000 0.223 322 L C 1.467 178.408 176.870 0.119 0.000 1.132 322 L CA 0.611 55.507 54.840 0.093 0.000 0.850 322 L CB -0.272 41.739 42.059 -0.079 0.000 0.966 322 L HN 0.977 nan 8.230 nan 0.000 0.454 323 G N -0.869 108.074 108.800 0.238 0.000 2.358 323 G HA2 0.131 4.091 3.960 0.000 0.000 0.198 323 G HA3 0.131 4.091 3.960 0.000 0.000 0.198 323 G C 0.504 175.512 174.900 0.179 0.000 1.220 323 G CA -0.472 44.695 45.100 0.112 0.000 1.187 323 G HN 0.391 nan 8.290 nan 0.000 0.544 324 G N -2.020 106.849 108.800 0.115 0.000 2.225 324 G HA2 -0.151 3.809 3.960 0.000 0.000 0.254 324 G HA3 -0.151 3.809 3.960 0.000 0.000 0.254 324 G C 1.699 176.669 174.900 0.116 0.000 0.988 324 G CA 1.604 46.799 45.100 0.158 0.000 0.625 324 G HN 1.885 nan 8.290 nan 0.000 0.527 325 V N 2.001 121.951 119.914 0.060 0.000 2.317 325 V HA -0.191 3.929 4.120 0.000 0.000 0.251 325 V C 0.822 176.886 176.094 -0.050 0.000 1.065 325 V CA 2.918 65.209 62.300 -0.016 0.000 1.049 325 V CB -1.237 30.535 31.823 -0.085 0.000 0.651 325 V HN 0.443 nan 8.190 nan 0.000 0.450 326 P HA -0.180 nan 4.420 nan 0.000 0.220 326 P C 1.458 178.794 177.300 0.061 0.000 1.144 326 P CA 1.779 64.861 63.100 -0.031 0.000 0.800 326 P CB -0.162 31.551 31.700 0.022 0.000 0.772 327 A N -1.091 121.791 122.820 0.103 0.000 2.121 327 A HA -0.138 4.182 4.320 0.000 0.000 0.218 327 A C 1.923 179.672 177.584 0.275 0.000 1.154 327 A CA 0.844 52.993 52.037 0.186 0.000 0.679 327 A CB -1.402 17.730 19.000 0.219 0.000 0.795 327 A HN 0.080 nan 8.150 nan 0.000 0.458 328 L N 0.835 122.152 121.223 0.157 0.000 2.081 328 L HA -0.219 4.121 4.340 0.000 0.000 0.212 328 L C 1.928 178.959 176.870 0.268 0.000 1.080 328 L CA 1.693 56.624 54.840 0.153 0.000 0.754 328 L CB -1.060 40.972 42.059 -0.045 0.000 0.893 328 L HN 0.447 nan 8.230 nan 0.000 0.433 329 N N -0.497 118.319 118.700 0.194 0.000 2.272 329 N HA -0.121 4.619 4.740 0.000 0.000 0.185 329 N C 1.637 177.283 175.510 0.227 0.000 1.014 329 N CA 1.322 54.480 53.050 0.180 0.000 0.870 329 N CB -0.216 38.342 38.487 0.118 0.000 0.975 329 N HN 0.475 nan 8.380 nan 0.000 0.433 330 G N -1.269 107.700 108.800 0.282 0.000 2.813 330 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 330 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 330 G C 0.126 175.102 174.900 0.128 0.000 1.150 330 G CA 0.100 45.354 45.100 0.256 0.000 0.785 330 G HN 0.290 nan 8.290 nan 0.000 0.535 331 Y N 0.698 121.216 120.300 0.363 0.000 2.669 331 Y HA 0.198 4.748 4.550 0.000 0.000 0.302 331 Y C 2.037 178.169 175.900 0.385 0.000 1.000 331 Y CA -0.599 57.725 58.100 0.373 0.000 1.222 331 Y CB 0.257 38.877 38.460 0.267 0.000 1.209 331 Y HN 0.197 nan 8.280 nan 0.000 0.571 332 S N -0.815 115.131 115.700 0.410 0.000 2.383 332 S HA -0.285 4.185 4.470 0.000 0.000 0.229 332 S C 1.884 176.670 174.600 0.310 0.000 1.030 332 S CA 1.217 59.625 58.200 0.347 0.000 1.002 332 S CB -0.685 62.660 63.200 0.242 0.000 0.829 332 S HN 0.530 nan 8.310 nan 0.000 0.467 333 F N 2.035 122.072 119.950 0.145 0.000 2.171 333 F HA 0.106 4.633 4.527 0.000 0.000 0.300 333 F C 1.966 177.776 175.800 0.017 0.000 1.090 333 F CA 1.171 59.214 58.000 0.072 0.000 1.293 333 F CB -0.241 38.783 39.000 0.040 0.000 1.013 333 F HN 0.156 nan 8.300 nan 0.000 0.486 334 I N -0.866 119.749 120.570 0.075 0.000 2.361 334 I HA -0.297 3.873 4.170 0.000 0.000 0.251 334 I C 1.123 176.942 176.117 -0.496 0.000 1.133 334 I CA 1.331 62.470 61.300 -0.269 0.000 1.413 334 I CB -0.376 37.357 38.000 -0.445 0.000 1.073 334 I HN 0.048 nan 8.210 nan 0.000 0.424 335 F N 0.605 120.563 119.950 0.013 0.000 2.647 335 F HA 0.183 4.710 4.527 0.000 0.000 0.300 335 F C 2.101 177.868 175.800 -0.055 0.000 1.106 335 F CA -0.440 57.548 58.000 -0.019 0.000 1.313 335 F CB -0.200 38.809 39.000 0.015 0.000 1.007 335 F HN -0.037 nan 8.300 nan 0.000 0.536 336 R N 0.066 120.556 120.500 -0.015 0.000 2.117 336 R HA -0.148 4.192 4.340 0.000 0.000 0.243 336 R C 0.160 176.433 176.300 -0.045 0.000 1.143 336 R CA 1.933 57.996 56.100 -0.062 0.000 0.968 336 R CB -0.520 29.639 30.300 -0.235 0.000 0.863 336 R HN 0.175 nan 8.270 nan 0.000 0.444 337 D N 0.635 120.997 120.400 -0.063 0.000 2.424 337 D HA 0.235 4.875 4.640 0.000 0.000 0.220 337 D C 0.512 176.817 176.300 0.007 0.000 1.150 337 D CA 0.886 54.864 54.000 -0.038 0.000 0.831 337 D CB 0.994 41.754 40.800 -0.066 0.000 0.981 337 D HN 0.523 nan 8.370 nan 0.000 0.500 338 G N 0.000 108.837 108.800 0.062 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 45.163 45.100 0.105 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925