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 2dvy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIHLTSVEAS VSFENGKIVV RLPITRPTSK IRVKKIENGV GIPVSTRKKS DATA SEQUENCE FPSDENLRDY YIEWQISYAR DGKYDYELSR MVRLAHEHGI LTYNDIYELL DATA SEQUENCE KFADDVKSYL EDKGIRREST NEELYGFNIY EDVYPVAKKE LPSGEFIGIV DATA SEQUENCE LKHKQRAVGY QSMVYVCIPL TNVEPSLAGR VARRNEVVKY EVPVDLMKEL DATA SEQUENCE LKAFIIASET HKNDIVKFLR SII 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 0.000 176.107 176.300 -0.322 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 I N 2.457 122.811 120.570 -0.359 0.000 2.392 2 I HA 0.482 4.652 4.170 0.001 0.000 0.295 2 I C -0.107 175.723 176.117 -0.479 0.000 0.985 2 I CA -0.225 60.891 61.300 -0.306 0.000 1.221 2 I CB 0.963 38.875 38.000 -0.145 0.000 1.366 2 I HN 0.491 nan 8.210 nan 0.000 0.467 3 H N 4.914 123.978 119.070 -0.010 0.000 2.600 3 H HA 0.314 4.871 4.556 0.001 0.000 0.357 3 H C -0.483 174.838 175.328 -0.011 0.000 1.106 3 H CA -0.897 55.145 56.048 -0.010 0.000 1.193 3 H CB 2.873 32.629 29.762 -0.010 0.000 1.594 3 H HN 0.513 nan 8.280 nan 0.000 0.526 4 L N 2.759 124.049 121.223 0.111 0.000 2.638 4 L HA 0.061 4.401 4.340 0.001 0.000 0.273 4 L C 0.323 177.224 176.870 0.052 0.000 1.147 4 L CA 0.562 55.435 54.840 0.055 0.000 0.941 4 L CB 0.028 42.109 42.059 0.037 0.000 1.251 4 L HN 0.500 nan 8.230 nan 0.000 0.479 5 T N 2.917 117.493 114.554 0.037 0.000 2.948 5 T HA 0.584 4.935 4.350 0.001 0.000 0.285 5 T C -0.605 174.099 174.700 0.007 0.000 1.019 5 T CA -0.312 61.801 62.100 0.023 0.000 1.013 5 T CB 1.507 70.389 68.868 0.024 0.000 1.117 5 T HN 0.670 nan 8.240 nan 0.000 0.533 6 S N 2.096 117.795 115.700 -0.001 0.000 2.750 6 S HA 0.413 4.884 4.470 0.001 0.000 0.276 6 S C -0.996 173.597 174.600 -0.011 0.000 1.165 6 S CA -0.740 57.458 58.200 -0.004 0.000 1.047 6 S CB 0.422 63.622 63.200 -0.001 0.000 1.056 6 S HN 0.657 nan 8.310 nan 0.000 0.481 7 V N 5.352 125.253 119.914 -0.022 0.000 2.475 7 V HA 0.289 4.409 4.120 0.001 0.000 0.292 7 V C 0.193 176.254 176.094 -0.056 0.000 1.003 7 V CA 0.483 62.753 62.300 -0.050 0.000 1.120 7 V CB -0.237 31.549 31.823 -0.061 0.000 0.937 7 V HN 0.771 nan 8.190 nan 0.000 0.476 8 E N 2.686 122.839 120.200 -0.078 0.000 2.393 8 E HA 0.784 5.135 4.350 0.001 0.000 0.273 8 E C -0.321 176.165 176.600 -0.190 0.000 0.918 8 E CA -0.740 55.615 56.400 -0.074 0.000 0.773 8 E CB 2.442 32.161 29.700 0.032 0.000 1.275 8 E HN 0.669 nan 8.360 nan 0.000 0.451 9 A N 0.661 123.316 122.820 -0.276 0.000 2.312 9 A HA 0.582 4.902 4.320 0.001 0.000 0.328 9 A C -0.264 177.228 177.584 -0.154 0.000 1.158 9 A CA -0.458 51.340 52.037 -0.399 0.000 0.821 9 A CB 0.925 19.375 19.000 -0.916 0.000 1.170 9 A HN 0.313 nan 8.150 nan 0.000 0.490 10 S N 0.960 116.592 115.700 -0.113 0.000 2.474 10 S HA 0.424 4.895 4.470 0.001 0.000 0.320 10 S C -0.308 174.302 174.600 0.017 0.000 1.067 10 S CA -0.380 57.805 58.200 -0.024 0.000 1.127 10 S CB 0.217 63.402 63.200 -0.026 0.000 0.971 10 S HN 0.536 nan 8.310 nan 0.000 0.472 11 V N 4.339 124.291 119.914 0.064 0.000 2.583 11 V HA 0.643 4.764 4.120 0.001 0.000 0.287 11 V C 0.166 176.307 176.094 0.077 0.000 1.051 11 V CA -0.336 62.021 62.300 0.094 0.000 1.010 11 V CB 1.217 33.118 31.823 0.130 0.000 0.988 11 V HN 0.915 nan 8.190 nan 0.000 0.478 12 S N 4.473 120.214 115.700 0.067 0.000 2.550 12 S HA 0.346 4.817 4.470 0.001 0.000 0.274 12 S C -0.997 173.631 174.600 0.046 0.000 1.110 12 S CA -0.707 57.531 58.200 0.063 0.000 1.013 12 S CB 0.429 63.647 63.200 0.029 0.000 1.152 12 S HN 0.687 nan 8.310 nan 0.000 0.450 13 F N 3.883 123.793 119.950 -0.068 0.000 2.578 13 F HA 0.452 4.981 4.527 0.004 0.000 0.381 13 F C 0.409 176.157 175.800 -0.087 0.000 1.069 13 F CA 0.618 58.533 58.000 -0.142 0.000 1.231 13 F CB 0.298 39.104 39.000 -0.324 0.000 1.086 13 F HN 0.794 nan 8.300 nan 0.000 0.564 14 E N 4.955 124.608 120.200 -0.911 0.000 2.522 14 E HA 0.207 4.558 4.350 0.001 0.000 0.315 14 E C -1.357 174.880 176.600 -0.606 0.000 0.917 14 E CA -1.181 54.789 56.400 -0.717 0.000 0.796 14 E CB 0.547 30.063 29.700 -0.307 0.000 1.323 14 E HN 0.645 nan 8.360 nan 0.000 0.397 15 N N 2.153 120.503 118.700 -0.582 0.000 2.621 15 N HA -0.164 4.577 4.740 0.001 0.000 0.269 15 N C 0.629 175.991 175.510 -0.248 0.000 1.154 15 N CA 1.186 54.055 53.050 -0.302 0.000 0.696 15 N CB -1.267 37.110 38.487 -0.182 0.000 0.878 15 N HN 1.341 nan 8.380 nan 0.000 0.550 16 G N -0.029 108.648 108.800 -0.204 0.000 2.422 16 G HA2 -0.333 3.628 3.960 0.001 0.000 0.301 16 G HA3 -0.333 3.628 3.960 0.001 0.000 0.301 16 G C -0.082 174.816 174.900 -0.002 0.000 0.981 16 G CA 1.396 46.515 45.100 0.031 0.000 0.994 16 G HN 0.748 nan 8.290 nan 0.000 0.514 17 K N -1.505 118.828 120.400 -0.111 0.000 2.578 17 K HA 0.497 4.818 4.320 0.001 0.000 0.269 17 K C -1.163 175.405 176.600 -0.052 0.000 0.941 17 K CA -1.132 55.116 56.287 -0.064 0.000 0.847 17 K CB 1.434 33.868 32.500 -0.110 0.000 1.397 17 K HN 0.000 nan 8.250 nan 0.000 0.422 18 I N 2.525 123.099 120.570 0.006 0.000 2.312 18 I HA 0.250 4.421 4.170 0.001 0.000 0.290 18 I C -0.330 175.766 176.117 -0.036 0.000 1.008 18 I CA -0.356 60.962 61.300 0.031 0.000 1.226 18 I CB 1.376 39.414 38.000 0.063 0.000 1.371 18 I HN 0.273 nan 8.210 nan 0.000 0.468 19 V N 6.536 126.433 119.914 -0.029 0.000 3.177 19 V HA 0.808 4.928 4.120 0.001 0.000 0.319 19 V C -0.526 175.587 176.094 0.031 0.000 1.125 19 V CA -0.835 61.442 62.300 -0.037 0.000 1.029 19 V CB 2.415 34.205 31.823 -0.055 0.000 1.119 19 V HN 0.464 nan 8.190 nan 0.000 0.452 20 V N -0.388 119.560 119.914 0.057 0.000 2.852 20 V HA 0.623 4.744 4.120 0.001 0.000 0.300 20 V C -0.967 175.152 176.094 0.043 0.000 1.205 20 V CA -0.952 61.396 62.300 0.081 0.000 0.940 20 V CB 1.719 33.662 31.823 0.200 0.000 1.047 20 V HN 0.822 nan 8.190 nan 0.000 0.429 21 R N 3.481 123.964 120.500 -0.028 0.000 2.532 21 R HA 0.931 5.272 4.340 0.001 0.000 0.295 21 R C -1.523 174.692 176.300 -0.141 0.000 0.968 21 R CA -0.668 55.399 56.100 -0.054 0.000 0.916 21 R CB 1.996 32.268 30.300 -0.047 0.000 1.124 21 R HN 0.729 nan 8.270 nan 0.000 0.463 22 L N 2.093 123.224 121.223 -0.154 0.000 2.415 22 L HA 0.504 4.845 4.340 0.001 0.000 0.256 22 L C -2.003 174.767 176.870 -0.167 0.000 1.010 22 L CA -1.945 52.748 54.840 -0.245 0.000 0.826 22 L CB 1.266 43.107 42.059 -0.362 0.000 1.405 22 L HN 0.355 nan 8.230 nan 0.000 0.410 23 P HA -0.130 nan 4.420 nan 0.000 0.211 23 P C 1.200 178.448 177.300 -0.086 0.000 0.969 23 P CA 2.266 65.299 63.100 -0.113 0.000 0.938 23 P CB 0.552 32.183 31.700 -0.115 0.000 0.603 24 I N -6.889 113.636 120.570 -0.076 0.000 4.223 24 I HA -0.318 3.853 4.170 0.001 0.000 0.091 24 I C 1.727 177.837 176.117 -0.012 0.000 0.511 24 I CA 1.909 63.182 61.300 -0.045 0.000 1.212 24 I CB -2.604 35.366 38.000 -0.050 0.000 1.162 24 I HN 0.294 nan 8.210 nan 0.000 0.178 25 T N 2.221 116.763 114.554 -0.020 0.000 2.622 25 T HA -0.070 4.281 4.350 0.001 0.000 0.266 25 T C 1.010 175.702 174.700 -0.014 0.000 1.047 25 T CA 2.063 64.157 62.100 -0.011 0.000 1.159 25 T CB -0.209 68.648 68.868 -0.019 0.000 0.863 25 T HN 0.572 nan 8.240 nan 0.000 0.422 26 R N 1.945 122.431 120.500 -0.024 0.000 2.233 26 R HA 0.305 4.645 4.340 0.001 0.000 0.334 26 R C -2.682 173.605 176.300 -0.022 0.000 1.037 26 R CA -1.984 54.103 56.100 -0.021 0.000 0.920 26 R CB 1.255 31.541 30.300 -0.023 0.000 1.137 26 R HN 0.279 nan 8.270 nan 0.000 0.492 27 P HA -0.078 nan 4.420 nan 0.000 0.219 27 P C 0.195 177.491 177.300 -0.008 0.000 1.501 27 P CA 0.612 63.708 63.100 -0.008 0.000 1.124 27 P CB 0.115 31.814 31.700 -0.002 0.000 1.848 28 T N -1.000 113.544 114.554 -0.016 0.000 2.334 28 T HA -0.187 4.163 4.350 0.001 0.000 0.224 28 T C 1.365 176.064 174.700 -0.001 0.000 1.464 28 T CA 1.841 63.932 62.100 -0.014 0.000 1.331 28 T CB -0.512 68.338 68.868 -0.030 0.000 0.874 28 T HN 0.405 nan 8.240 nan 0.000 0.385 29 S N -1.528 114.174 115.700 0.003 0.000 3.763 29 S HA 0.018 4.489 4.470 0.001 0.000 0.118 29 S C 1.311 175.920 174.600 0.016 0.000 0.813 29 S CA 0.814 59.025 58.200 0.018 0.000 1.439 29 S CB -1.111 62.099 63.200 0.017 0.000 1.237 29 S HN 0.415 nan 8.310 nan 0.000 0.332 30 K N 0.890 121.293 120.400 0.005 0.000 2.217 30 K HA 0.258 4.578 4.320 0.001 0.000 0.202 30 K C -0.120 176.502 176.600 0.037 0.000 1.051 30 K CA 1.052 57.348 56.287 0.016 0.000 0.952 30 K CB 0.091 32.606 32.500 0.024 0.000 0.736 30 K HN 0.567 nan 8.250 nan 0.000 0.453 31 I N 2.243 122.803 120.570 -0.017 0.000 2.531 31 I HA 0.284 4.454 4.170 0.001 0.000 0.283 31 I C -0.721 175.377 176.117 -0.031 0.000 1.083 31 I CA -0.730 60.544 61.300 -0.044 0.000 1.071 31 I CB 1.794 39.676 38.000 -0.196 0.000 1.210 31 I HN 0.014 nan 8.210 nan 0.000 0.450 32 R N 4.084 124.584 120.500 -0.001 0.000 2.960 32 R HA 0.870 5.210 4.340 0.001 0.000 0.249 32 R C -1.203 175.067 176.300 -0.049 0.000 1.192 32 R CA -1.145 54.947 56.100 -0.013 0.000 1.035 32 R CB 2.578 32.885 30.300 0.012 0.000 1.234 32 R HN 0.192 nan 8.270 nan 0.000 0.493 33 V N 1.394 121.278 119.914 -0.050 0.000 2.483 33 V HA 0.427 4.547 4.120 0.001 0.000 0.297 33 V C -0.379 175.662 176.094 -0.087 0.000 1.027 33 V CA -0.793 61.453 62.300 -0.089 0.000 0.855 33 V CB 1.576 33.412 31.823 0.022 0.000 0.995 33 V HN 0.643 nan 8.190 nan 0.000 0.424 34 K N 2.674 122.899 120.400 -0.292 0.000 2.261 34 K HA 0.761 5.082 4.320 0.001 0.000 0.242 34 K C -1.031 175.497 176.600 -0.120 0.000 1.083 34 K CA -1.126 55.043 56.287 -0.197 0.000 0.880 34 K CB 2.603 34.976 32.500 -0.212 0.000 1.353 34 K HN 0.544 nan 8.250 nan 0.000 0.486 35 K N 1.262 121.680 120.400 0.030 0.000 2.501 35 K HA 0.385 4.705 4.320 0.001 0.000 0.252 35 K C -1.386 175.278 176.600 0.106 0.000 0.934 35 K CA -0.520 55.782 56.287 0.024 0.000 0.797 35 K CB 1.402 33.840 32.500 -0.103 0.000 1.270 35 K HN 0.497 nan 8.250 nan 0.000 0.431 36 I N 4.428 125.070 120.570 0.120 0.000 2.352 36 I HA 0.056 4.227 4.170 0.001 0.000 0.290 36 I C 0.991 177.106 176.117 -0.003 0.000 1.036 36 I CA -0.181 61.168 61.300 0.080 0.000 1.336 36 I CB 1.259 39.282 38.000 0.039 0.000 1.407 36 I HN 0.706 nan 8.210 nan 0.000 0.497 37 E N 4.331 124.533 120.200 0.002 0.000 2.098 37 E HA 0.159 4.509 4.350 0.001 0.000 0.196 37 E C 0.147 176.736 176.600 -0.018 0.000 0.955 37 E CA 0.589 56.982 56.400 -0.012 0.000 0.936 37 E CB 0.258 29.959 29.700 0.000 0.000 1.054 37 E HN 0.473 nan 8.360 nan 0.000 0.482 38 N N -0.670 118.022 118.700 -0.014 0.000 2.725 38 N HA 0.246 4.987 4.740 0.001 0.000 0.248 38 N C -0.149 175.347 175.510 -0.023 0.000 1.402 38 N CA 0.609 53.647 53.050 -0.020 0.000 0.766 38 N CB 1.502 39.980 38.487 -0.014 0.000 1.223 38 N HN 0.391 nan 8.380 nan 0.000 0.515 39 G N -0.276 108.502 108.800 -0.037 0.000 2.213 39 G HA2 -0.250 3.711 3.960 0.001 0.000 0.226 39 G HA3 -0.250 3.711 3.960 0.001 0.000 0.226 39 G C -0.010 174.865 174.900 -0.040 0.000 0.992 39 G CA 0.451 45.524 45.100 -0.044 0.000 0.632 39 G HN 0.726 nan 8.290 nan 0.000 0.511 40 V N -3.159 116.746 119.914 -0.015 0.000 3.230 40 V HA 0.976 5.097 4.120 0.001 0.000 0.302 40 V C 0.257 176.398 176.094 0.078 0.000 1.421 40 V CA -0.253 62.059 62.300 0.021 0.000 1.065 40 V CB 1.197 33.039 31.823 0.031 0.000 1.097 40 V HN 1.588 nan 8.190 nan 0.000 0.460 41 G N 0.608 109.505 108.800 0.161 0.000 2.379 41 G HA2 0.757 4.718 3.960 0.001 0.000 0.327 41 G HA3 0.757 4.718 3.960 0.001 0.000 0.327 41 G C -0.680 174.308 174.900 0.147 0.000 1.145 41 G CA -0.604 44.642 45.100 0.244 0.000 0.905 41 G HN 1.429 nan 8.290 nan 0.000 0.466 42 I N -0.107 120.525 120.570 0.104 0.000 2.648 42 I HA 0.626 4.796 4.170 0.001 0.000 0.304 42 I C -2.691 173.461 176.117 0.059 0.000 1.009 42 I CA -3.031 58.310 61.300 0.068 0.000 1.114 42 I CB 2.441 40.471 38.000 0.050 0.000 1.293 42 I HN 0.166 nan 8.210 nan 0.000 0.449 43 P HA 0.051 nan 4.420 nan 0.000 0.267 43 P C -0.979 176.353 177.300 0.053 0.000 1.195 43 P CA 0.006 63.130 63.100 0.040 0.000 0.773 43 P CB 0.535 32.254 31.700 0.032 0.000 0.837 44 V N 1.662 121.609 119.914 0.056 0.000 2.532 44 V HA 0.157 4.278 4.120 0.001 0.000 0.294 44 V C -0.258 175.852 176.094 0.027 0.000 1.036 44 V CA -0.546 61.800 62.300 0.077 0.000 0.876 44 V CB 1.824 33.762 31.823 0.193 0.000 1.012 44 V HN 0.556 nan 8.190 nan 0.000 0.432 45 S N 1.407 117.096 115.700 -0.019 0.000 3.036 45 S HA 0.071 4.542 4.470 0.001 0.000 0.301 45 S C 1.485 176.012 174.600 -0.121 0.000 1.205 45 S CA 0.147 58.319 58.200 -0.048 0.000 0.999 45 S CB 0.545 63.718 63.200 -0.045 0.000 1.337 45 S HN 1.014 nan 8.310 nan 0.000 0.515 46 T N 0.578 115.070 114.554 -0.103 0.000 2.778 46 T HA -0.162 4.189 4.350 0.001 0.000 0.269 46 T C 0.963 175.550 174.700 -0.188 0.000 1.050 46 T CA 0.859 62.843 62.100 -0.193 0.000 1.137 46 T CB -0.390 68.523 68.868 0.075 0.000 0.860 46 T HN 0.570 nan 8.240 nan 0.000 0.468 47 R N 1.011 121.449 120.500 -0.105 0.000 3.559 47 R HA 0.457 4.798 4.340 0.001 0.000 0.273 47 R C 0.548 176.796 176.300 -0.087 0.000 1.423 47 R CA -0.121 55.928 56.100 -0.085 0.000 1.581 47 R CB 0.100 30.371 30.300 -0.047 0.000 1.338 47 R HN 0.467 nan 8.270 nan 0.000 0.667 48 K N 0.177 120.505 120.400 -0.120 0.000 1.492 48 K HA -0.026 4.295 4.320 0.001 0.000 0.105 48 K C -0.937 175.588 176.600 -0.125 0.000 2.196 48 K CA 0.052 56.280 56.287 -0.098 0.000 0.954 48 K CB 0.316 32.773 32.500 -0.072 0.000 2.370 48 K HN 0.000 nan 8.250 nan 0.000 0.332 49 K N 1.410 121.689 120.400 -0.203 0.000 2.761 49 K HA 0.284 4.604 4.320 0.001 0.000 0.257 49 K C -1.358 174.979 176.600 -0.440 0.000 1.053 49 K CA -0.253 55.886 56.287 -0.246 0.000 1.035 49 K CB 1.520 33.897 32.500 -0.205 0.000 1.267 49 K HN 0.056 nan 8.250 nan 0.000 0.505 50 S N 3.646 119.153 115.700 -0.322 0.000 2.558 50 S HA 0.240 4.711 4.470 0.001 0.000 0.288 50 S C -0.274 174.086 174.600 -0.401 0.000 1.318 50 S CA -0.220 57.773 58.200 -0.344 0.000 1.056 50 S CB -0.027 63.088 63.200 -0.141 0.000 0.853 50 S HN 0.341 nan 8.310 nan 0.000 0.505 51 F N 5.667 125.503 119.950 -0.190 0.000 2.504 51 F HA 0.316 4.844 4.527 0.001 0.000 0.369 51 F C -1.680 174.060 175.800 -0.100 0.000 1.082 51 F CA -1.767 56.057 58.000 -0.294 0.000 1.216 51 F CB 0.016 38.781 39.000 -0.391 0.000 1.108 51 F HN 0.418 nan 8.300 nan 0.000 0.554 52 P HA 0.035 nan 4.420 nan 0.000 0.271 52 P C -0.144 177.262 177.300 0.177 0.000 1.218 52 P CA -0.212 62.992 63.100 0.174 0.000 0.780 52 P CB 0.849 32.685 31.700 0.227 0.000 0.901 53 S N 1.306 117.077 115.700 0.118 0.000 2.549 53 S HA -0.078 4.393 4.470 0.001 0.000 0.278 53 S C 0.293 174.960 174.600 0.112 0.000 1.344 53 S CA -0.074 58.184 58.200 0.097 0.000 1.025 53 S CB -0.299 62.941 63.200 0.067 0.000 0.851 53 S HN 0.448 nan 8.310 nan 0.000 0.530 54 D N 1.755 122.209 120.400 0.090 0.000 2.493 54 D HA 0.183 4.824 4.640 0.001 0.000 0.240 54 D C 0.808 177.153 176.300 0.075 0.000 1.142 54 D CA 0.911 54.964 54.000 0.089 0.000 0.872 54 D CB 0.336 41.175 40.800 0.065 0.000 1.173 54 D HN 0.560 nan 8.370 nan 0.000 0.467 55 E N 1.784 122.031 120.200 0.077 0.000 1.511 55 E HA -0.126 4.224 4.350 0.001 0.000 0.227 55 E C 0.431 177.064 176.600 0.055 0.000 1.025 55 E CA 0.165 56.599 56.400 0.056 0.000 1.409 55 E CB -0.991 28.739 29.700 0.051 0.000 4.390 55 E HN 0.681 nan 8.360 nan 0.000 0.770 56 N N 1.795 120.541 118.700 0.076 0.000 2.205 56 N HA 0.053 4.794 4.740 0.001 0.000 0.201 56 N C 1.736 177.305 175.510 0.099 0.000 1.128 56 N CA 0.146 53.227 53.050 0.052 0.000 0.867 56 N CB 0.893 39.409 38.487 0.049 0.000 0.996 56 N HN 0.150 nan 8.380 nan 0.000 0.503 57 L N 2.172 123.520 121.223 0.208 0.000 2.131 57 L HA 0.057 4.398 4.340 0.001 0.000 0.206 57 L C 1.689 178.740 176.870 0.302 0.000 1.087 57 L CA 1.352 56.429 54.840 0.396 0.000 0.767 57 L CB -0.378 41.830 42.059 0.249 0.000 0.917 57 L HN 0.108 nan 8.230 nan 0.000 0.441 58 R N -1.014 119.579 120.500 0.154 0.000 3.385 58 R HA 0.061 4.402 4.340 0.001 0.000 0.236 58 R C 0.076 176.435 176.300 0.099 0.000 1.663 58 R CA 0.769 56.944 56.100 0.125 0.000 1.444 58 R CB -0.990 29.361 30.300 0.085 0.000 1.218 58 R HN 0.355 nan 8.270 nan 0.000 0.575 59 D N -0.796 119.641 120.400 0.062 0.000 2.520 59 D HA 0.047 4.688 4.640 0.001 0.000 0.223 59 D C -0.819 175.476 176.300 -0.008 0.000 1.186 59 D CA 0.075 54.059 54.000 -0.026 0.000 0.821 59 D CB 0.401 41.090 40.800 -0.184 0.000 1.072 59 D HN 0.203 nan 8.370 nan 0.000 0.518 60 Y N 0.935 121.356 120.300 0.202 0.000 2.377 60 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 60 Y C -0.178 175.813 175.900 0.152 0.000 1.011 60 Y CA -1.018 57.156 58.100 0.123 0.000 1.093 60 Y CB 1.047 39.521 38.460 0.023 0.000 1.201 60 Y HN -0.088 nan 8.280 nan 0.000 0.455 61 Y N 1.036 121.436 120.300 0.168 0.000 2.656 61 Y HA 0.682 5.232 4.550 0.001 0.000 0.334 61 Y C -1.397 174.515 175.900 0.019 0.000 1.179 61 Y CA -2.443 55.686 58.100 0.048 0.000 1.050 61 Y CB 0.838 39.335 38.460 0.061 0.000 1.308 61 Y HN 0.518 nan 8.280 nan 0.000 0.456 62 I N 0.401 120.953 120.570 -0.030 0.000 2.336 62 I HA 0.580 4.751 4.170 0.001 0.000 0.292 62 I C -0.526 175.634 176.117 0.072 0.000 0.991 62 I CA -0.584 60.671 61.300 -0.075 0.000 1.227 62 I CB 1.809 39.767 38.000 -0.070 0.000 1.366 62 I HN 0.852 nan 8.210 nan 0.000 0.466 63 E N 7.118 127.354 120.200 0.060 0.000 2.167 63 E HA 0.186 4.537 4.350 0.001 0.000 0.284 63 E C -1.931 174.783 176.600 0.190 0.000 1.016 63 E CA -0.684 55.828 56.400 0.186 0.000 0.817 63 E CB 0.972 30.812 29.700 0.233 0.000 1.080 63 E HN 0.717 nan 8.360 nan 0.000 0.397 64 W N 5.900 127.159 121.300 -0.067 0.000 2.715 64 W HA 0.191 4.852 4.660 0.001 0.000 0.331 64 W C -1.166 175.197 176.519 -0.260 0.000 1.031 64 W CA -1.091 56.169 57.345 -0.143 0.000 1.237 64 W CB 1.391 30.781 29.460 -0.117 0.000 1.378 64 W HN 0.409 nan 8.180 nan 0.000 0.454 65 Q N 7.200 126.919 119.800 -0.136 0.000 2.815 65 Q HA 0.128 4.468 4.340 0.001 0.000 0.235 65 Q C 0.116 175.897 176.000 -0.366 0.000 1.354 65 Q CA -0.021 55.444 55.803 -0.565 0.000 0.953 65 Q CB -0.387 28.035 28.738 -0.528 0.000 1.613 65 Q HN 0.783 nan 8.270 nan 0.000 0.572 66 I N 1.370 121.519 120.570 -0.701 0.000 2.993 66 I HA -0.068 4.102 4.170 0.001 0.000 0.286 66 I C -0.082 175.883 176.117 -0.253 0.000 1.215 66 I CA 0.593 61.416 61.300 -0.795 0.000 1.393 66 I CB 0.599 38.023 38.000 -0.960 0.000 1.371 66 I HN 0.477 nan 8.210 nan 0.000 0.602 67 S N 3.624 119.159 115.700 -0.274 0.000 2.720 67 S HA 0.383 4.853 4.470 0.001 0.000 0.287 67 S C -0.742 173.573 174.600 -0.474 0.000 1.168 67 S CA -0.479 57.511 58.200 -0.351 0.000 0.832 67 S CB 1.360 64.346 63.200 -0.356 0.000 1.166 67 S HN 0.626 nan 8.310 nan 0.000 0.493 68 Y N -1.570 118.399 120.300 -0.551 0.000 2.563 68 Y HA 0.838 5.389 4.550 0.001 0.000 0.250 68 Y C -0.201 175.320 175.900 -0.632 0.000 1.126 68 Y CA -0.653 57.078 58.100 -0.614 0.000 1.231 68 Y CB 0.004 37.979 38.460 -0.808 0.000 1.288 68 Y HN 0.831 nan 8.280 nan 0.000 0.537 69 A N 1.342 123.857 122.820 -0.508 0.000 2.530 69 A HA 0.635 4.956 4.320 0.001 0.000 0.297 69 A C -1.534 175.946 177.584 -0.173 0.000 1.059 69 A CA -0.824 50.966 52.037 -0.412 0.000 0.782 69 A CB 1.185 19.634 19.000 -0.917 0.000 1.301 69 A HN 0.322 nan 8.150 nan 0.000 0.394 70 R N 2.320 122.755 120.500 -0.108 0.000 2.445 70 R HA 0.494 4.835 4.340 0.001 0.000 0.308 70 R C -0.769 175.418 176.300 -0.188 0.000 0.961 70 R CA -0.177 55.775 56.100 -0.246 0.000 0.862 70 R CB 0.645 30.437 30.300 -0.847 0.000 1.144 70 R HN 0.774 nan 8.270 nan 0.000 0.447 71 D N 3.041 123.359 120.400 -0.136 0.000 2.955 71 D HA -0.213 4.428 4.640 0.001 0.000 0.226 71 D C 0.632 176.917 176.300 -0.026 0.000 1.178 71 D CA 1.784 55.736 54.000 -0.079 0.000 0.808 71 D CB -0.843 39.901 40.800 -0.093 0.000 1.099 71 D HN 1.066 nan 8.370 nan 0.000 0.421 72 G N -0.870 107.926 108.800 -0.006 0.000 2.175 72 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 72 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 72 G C 0.184 175.200 174.900 0.193 0.000 0.982 72 G CA 0.409 45.569 45.100 0.099 0.000 0.641 72 G HN 0.289 nan 8.290 nan 0.000 0.527 73 K N 0.005 120.471 120.400 0.110 0.000 2.206 73 K HA 0.496 4.817 4.320 0.001 0.000 0.264 73 K C -0.774 175.942 176.600 0.192 0.000 0.967 73 K CA -0.813 55.581 56.287 0.179 0.000 0.844 73 K CB 0.999 33.538 32.500 0.064 0.000 1.099 73 K HN 0.105 nan 8.250 nan 0.000 0.441 74 Y N 1.716 122.007 120.300 -0.014 0.000 2.767 74 Y HA 0.094 4.645 4.550 0.001 0.000 0.354 74 Y C 0.537 176.394 175.900 -0.071 0.000 1.292 74 Y CA -0.498 57.547 58.100 -0.091 0.000 1.749 74 Y CB 0.075 38.422 38.460 -0.187 0.000 1.841 74 Y HN 0.503 nan 8.280 nan 0.000 0.454 75 D N -0.266 120.193 120.400 0.098 0.000 2.822 75 D HA 0.021 4.661 4.640 0.001 0.000 0.327 75 D C -1.452 174.945 176.300 0.162 0.000 1.577 75 D CA -0.103 53.965 54.000 0.115 0.000 0.785 75 D CB -0.131 40.741 40.800 0.120 0.000 1.199 75 D HN 0.121 nan 8.370 nan 0.000 0.443 76 Y N 1.507 121.775 120.300 -0.053 0.000 2.393 76 Y HA 0.452 5.002 4.550 0.001 0.000 0.341 76 Y C 1.086 176.971 175.900 -0.025 0.000 0.988 76 Y CA -0.737 57.339 58.100 -0.039 0.000 1.078 76 Y CB 0.928 39.337 38.460 -0.086 0.000 1.203 76 Y HN 0.055 nan 8.280 nan 0.000 0.453 77 E N 1.601 121.723 120.200 -0.129 0.000 3.365 77 E HA -0.437 3.914 4.350 0.001 0.000 0.433 77 E C 1.101 177.689 176.600 -0.021 0.000 1.581 77 E CA 1.932 58.278 56.400 -0.089 0.000 1.316 77 E CB -1.080 28.452 29.700 -0.280 0.000 1.452 77 E HN 0.645 nan 8.360 nan 0.000 0.452 78 L N 1.648 122.810 121.223 -0.101 0.000 1.990 78 L HA -0.217 4.124 4.340 0.001 0.000 0.213 78 L C 2.641 179.507 176.870 -0.006 0.000 1.072 78 L CA 3.059 57.874 54.840 -0.043 0.000 0.755 78 L CB -0.866 41.166 42.059 -0.045 0.000 0.889 78 L HN 0.552 nan 8.230 nan 0.000 0.432 79 S N -0.325 115.297 115.700 -0.129 0.000 2.353 79 S HA -0.330 4.141 4.470 0.001 0.000 0.222 79 S C 2.155 176.795 174.600 0.068 0.000 1.035 79 S CA 1.416 59.469 58.200 -0.245 0.000 1.025 79 S CB -0.938 61.931 63.200 -0.552 0.000 0.902 79 S HN 0.597 nan 8.310 nan 0.000 0.440 80 R N 0.895 121.437 120.500 0.070 0.000 2.200 80 R HA -0.003 4.338 4.340 0.001 0.000 0.234 80 R C 2.244 178.632 176.300 0.147 0.000 1.127 80 R CA 1.453 57.633 56.100 0.133 0.000 0.989 80 R CB -0.336 30.045 30.300 0.134 0.000 0.869 80 R HN 0.508 nan 8.270 nan 0.000 0.459 81 M N -0.443 119.238 119.600 0.135 0.000 2.193 81 M HA -0.087 4.394 4.480 0.001 0.000 0.265 81 M C 2.150 178.546 176.300 0.161 0.000 1.071 81 M CA 0.981 56.362 55.300 0.135 0.000 1.140 81 M CB 0.151 32.820 32.600 0.116 0.000 1.369 81 M HN 0.001 nan 8.290 nan 0.000 0.423 82 V N 0.471 120.514 119.914 0.214 0.000 2.358 82 V HA -0.233 3.887 4.120 0.001 0.000 0.246 82 V C 2.298 178.554 176.094 0.271 0.000 1.047 82 V CA 1.713 64.168 62.300 0.259 0.000 1.035 82 V CB -0.802 31.271 31.823 0.417 0.000 0.658 82 V HN 0.423 nan 8.190 nan 0.000 0.452 83 R N -0.012 120.678 120.500 0.317 0.000 2.082 83 R HA -0.109 4.231 4.340 0.001 0.000 0.234 83 R C 2.202 178.630 176.300 0.214 0.000 1.136 83 R CA 1.579 57.842 56.100 0.271 0.000 0.935 83 R CB -0.598 29.857 30.300 0.258 0.000 0.842 83 R HN 0.372 nan 8.270 nan 0.000 0.430 84 L N 0.314 121.639 121.223 0.171 0.000 2.642 84 L HA -0.107 4.234 4.340 0.001 0.000 0.236 84 L C 2.034 178.920 176.870 0.026 0.000 1.169 84 L CA 0.442 55.334 54.840 0.088 0.000 0.851 84 L CB -0.218 41.877 42.059 0.061 0.000 0.968 84 L HN 0.327 nan 8.230 nan 0.000 0.453 85 A N -1.834 121.075 122.820 0.148 0.000 2.055 85 A HA -0.064 4.257 4.320 0.001 0.000 0.205 85 A C 2.095 179.815 177.584 0.225 0.000 1.235 85 A CA 0.129 52.255 52.037 0.149 0.000 0.822 85 A CB -0.372 18.707 19.000 0.131 0.000 0.903 85 A HN 0.408 nan 8.150 nan 0.000 0.473 86 H N 0.216 119.348 119.070 0.103 0.000 2.363 86 H HA -0.007 4.549 4.556 0.001 0.000 0.301 86 H C 1.470 176.814 175.328 0.026 0.000 1.074 86 H CA 1.220 57.305 56.048 0.062 0.000 1.354 86 H CB 0.204 29.988 29.762 0.037 0.000 1.397 86 H HN 0.550 nan 8.280 nan 0.000 0.516 87 E N -0.253 119.971 120.200 0.040 0.000 2.463 87 E HA -0.146 4.205 4.350 0.001 0.000 0.201 87 E C 0.266 176.561 176.600 -0.508 0.000 1.045 87 E CA 0.661 56.913 56.400 -0.247 0.000 0.872 87 E CB 0.136 29.696 29.700 -0.233 0.000 0.797 87 E HN 0.704 nan 8.360 nan 0.000 0.538 88 H N -1.609 117.356 119.070 -0.174 0.000 2.767 88 H HA 0.276 4.833 4.556 0.001 0.000 0.260 88 H C 0.941 176.244 175.328 -0.041 0.000 1.172 88 H CA 0.091 56.024 56.048 -0.191 0.000 1.048 88 H CB 1.059 30.570 29.762 -0.417 0.000 1.697 88 H HN 0.165 nan 8.280 nan 0.000 0.606 89 G N 1.112 109.968 108.800 0.093 0.000 2.233 89 G HA2 -0.335 3.626 3.960 0.001 0.000 0.270 89 G HA3 -0.335 3.626 3.960 0.001 0.000 0.270 89 G C 1.009 175.985 174.900 0.126 0.000 1.011 89 G CA 0.982 46.151 45.100 0.114 0.000 0.762 89 G HN 0.529 nan 8.290 nan 0.000 0.511 90 I N -1.274 119.382 120.570 0.144 0.000 2.852 90 I HA 0.167 4.337 4.170 0.001 0.000 0.264 90 I C 1.190 177.366 176.117 0.099 0.000 1.179 90 I CA 0.433 61.805 61.300 0.120 0.000 1.480 90 I CB 0.272 38.351 38.000 0.132 0.000 1.111 90 I HN 0.204 nan 8.210 nan 0.000 0.441 91 L N 2.019 123.311 121.223 0.115 0.000 2.709 91 L HA 0.231 4.572 4.340 0.001 0.000 0.236 91 L C 0.740 177.651 176.870 0.069 0.000 1.266 91 L CA -0.381 54.503 54.840 0.072 0.000 0.987 91 L CB -0.182 41.915 42.059 0.064 0.000 1.306 91 L HN 0.062 nan 8.230 nan 0.000 0.467 92 T N -1.623 112.983 114.554 0.087 0.000 2.854 92 T HA -0.173 4.178 4.350 0.001 0.000 0.336 92 T C 1.267 176.014 174.700 0.077 0.000 1.095 92 T CA 1.016 63.187 62.100 0.119 0.000 1.118 92 T CB 0.167 69.093 68.868 0.097 0.000 1.025 92 T HN 0.536 nan 8.240 nan 0.000 0.549 93 Y N 3.213 123.527 120.300 0.023 0.000 2.114 93 Y HA -0.296 4.254 4.550 0.001 0.000 0.282 93 Y C 2.270 178.154 175.900 -0.027 0.000 1.165 93 Y CA 2.216 60.297 58.100 -0.031 0.000 1.148 93 Y CB -0.513 37.946 38.460 -0.001 0.000 0.972 93 Y HN 0.764 nan 8.280 nan 0.000 0.504 94 N N 0.994 119.591 118.700 -0.171 0.000 2.061 94 N HA -0.219 4.522 4.740 0.001 0.000 0.193 94 N C 1.317 176.771 175.510 -0.093 0.000 1.030 94 N CA 1.722 54.671 53.050 -0.167 0.000 0.856 94 N CB -0.667 37.812 38.487 -0.014 0.000 1.023 94 N HN 0.476 nan 8.380 nan 0.000 0.424 95 D N 0.584 120.948 120.400 -0.060 0.000 2.156 95 D HA -0.164 4.477 4.640 0.001 0.000 0.190 95 D C 1.987 178.243 176.300 -0.073 0.000 0.998 95 D CA 1.151 55.118 54.000 -0.053 0.000 0.842 95 D CB -0.599 40.178 40.800 -0.037 0.000 0.974 95 D HN 0.164 nan 8.370 nan 0.000 0.447 96 I N 0.393 120.892 120.570 -0.118 0.000 2.300 96 I HA -0.291 3.880 4.170 0.001 0.000 0.252 96 I C 2.248 178.339 176.117 -0.044 0.000 1.119 96 I CA 0.919 62.150 61.300 -0.116 0.000 1.384 96 I CB -0.541 37.336 38.000 -0.205 0.000 1.062 96 I HN 0.072 nan 8.210 nan 0.000 0.426 97 Y N 1.699 121.819 120.300 -0.300 0.000 2.070 97 Y HA -0.253 4.298 4.550 0.001 0.000 0.279 97 Y C 2.532 178.337 175.900 -0.159 0.000 1.134 97 Y CA 1.813 59.727 58.100 -0.311 0.000 1.113 97 Y CB -0.774 37.358 38.460 -0.547 0.000 0.981 97 Y HN 0.269 nan 8.280 nan 0.000 0.487 98 E N -0.044 120.106 120.200 -0.084 0.000 2.097 98 E HA -0.259 4.091 4.350 0.001 0.000 0.196 98 E C 2.211 178.784 176.600 -0.045 0.000 1.000 98 E CA 1.328 57.654 56.400 -0.124 0.000 0.804 98 E CB -0.500 29.149 29.700 -0.085 0.000 0.740 98 E HN 0.419 nan 8.360 nan 0.000 0.454 99 L N 0.926 122.137 121.223 -0.021 0.000 2.633 99 L HA -0.118 4.223 4.340 0.001 0.000 0.235 99 L C 1.707 178.635 176.870 0.097 0.000 1.163 99 L CA 0.255 55.113 54.840 0.030 0.000 0.859 99 L CB 0.095 42.155 42.059 0.002 0.000 0.973 99 L HN 0.190 nan 8.230 nan 0.000 0.451 100 L N -1.599 119.654 121.223 0.049 0.000 2.286 100 L HA -0.051 4.290 4.340 0.001 0.000 0.203 100 L C 2.404 179.297 176.870 0.038 0.000 1.068 100 L CA 0.368 55.239 54.840 0.053 0.000 0.811 100 L CB -0.250 41.841 42.059 0.053 0.000 0.989 100 L HN 0.074 nan 8.230 nan 0.000 0.467 101 K N 0.172 120.560 120.400 -0.019 0.000 1.991 101 K HA -0.238 4.083 4.320 0.001 0.000 0.212 101 K C 2.089 178.714 176.600 0.042 0.000 1.049 101 K CA 1.879 58.149 56.287 -0.030 0.000 0.932 101 K CB -0.539 31.911 32.500 -0.083 0.000 0.717 101 K HN 0.018 nan 8.250 nan 0.000 0.441 102 F N 2.056 121.978 119.950 -0.047 0.000 2.082 102 F HA -0.358 4.170 4.527 0.002 0.000 0.298 102 F C 2.260 178.068 175.800 0.012 0.000 1.091 102 F CA 1.763 59.754 58.000 -0.016 0.000 1.230 102 F CB -0.542 38.453 39.000 -0.008 0.000 0.983 102 F HN 0.073 nan 8.300 nan 0.000 0.485 103 A N -0.237 122.628 122.820 0.075 0.000 1.940 103 A HA -0.240 4.081 4.320 0.001 0.000 0.219 103 A C 2.110 179.665 177.584 -0.049 0.000 1.176 103 A CA 2.062 54.105 52.037 0.011 0.000 0.631 103 A CB -1.063 17.988 19.000 0.086 0.000 0.814 103 A HN 0.526 nan 8.150 nan 0.000 0.446 104 D N 0.059 120.435 120.400 -0.041 0.000 2.117 104 D HA -0.129 4.512 4.640 0.001 0.000 0.197 104 D C 1.290 177.542 176.300 -0.080 0.000 0.987 104 D CA 1.390 55.366 54.000 -0.040 0.000 0.829 104 D CB -0.304 40.478 40.800 -0.030 0.000 0.961 104 D HN 0.427 nan 8.370 nan 0.000 0.460 105 D N 0.949 121.264 120.400 -0.141 0.000 2.095 105 D HA -0.110 4.531 4.640 0.001 0.000 0.192 105 D C 0.944 177.123 176.300 -0.202 0.000 0.990 105 D CA 0.350 54.246 54.000 -0.173 0.000 0.836 105 D CB -0.519 40.151 40.800 -0.216 0.000 0.979 105 D HN -0.023 nan 8.370 nan 0.000 0.447 106 V N 3.245 122.975 119.914 -0.306 0.000 3.056 106 V HA -0.184 3.937 4.120 0.001 0.000 0.256 106 V C 1.572 177.549 176.094 -0.195 0.000 0.952 106 V CA 0.749 62.907 62.300 -0.237 0.000 1.141 106 V CB -0.628 31.112 31.823 -0.137 0.000 0.814 106 V HN 0.155 nan 8.190 nan 0.000 0.463 107 K N 1.866 122.089 120.400 -0.294 0.000 2.166 107 K HA 0.088 4.408 4.320 0.001 0.000 0.201 107 K C 1.002 177.205 176.600 -0.662 0.000 1.052 107 K CA 0.795 56.879 56.287 -0.338 0.000 0.969 107 K CB 0.236 32.609 32.500 -0.211 0.000 0.761 107 K HN 0.756 nan 8.250 nan 0.000 0.459 108 S N 0.278 115.581 115.700 -0.661 0.000 2.578 108 S HA 0.649 5.119 4.470 0.001 0.000 0.301 108 S C -0.779 173.356 174.600 -0.775 0.000 1.091 108 S CA -0.874 56.909 58.200 -0.695 0.000 1.032 108 S CB 0.949 63.961 63.200 -0.314 0.000 1.064 108 S HN 0.052 nan 8.310 nan 0.000 0.508 109 Y N 0.595 120.864 120.300 -0.052 0.000 2.536 109 Y HA 0.491 5.041 4.550 0.001 0.000 0.347 109 Y C 0.868 176.731 175.900 -0.062 0.000 1.000 109 Y CA -1.620 56.449 58.100 -0.052 0.000 1.051 109 Y CB 0.962 39.391 38.460 -0.052 0.000 1.259 109 Y HN 0.574 nan 8.280 nan 0.000 0.468 110 L N 1.164 122.447 121.223 0.100 0.000 2.129 110 L HA -0.176 4.165 4.340 0.001 0.000 0.212 110 L C 1.839 178.706 176.870 -0.006 0.000 1.087 110 L CA 1.978 56.834 54.840 0.026 0.000 0.757 110 L CB -0.504 41.566 42.059 0.018 0.000 0.896 110 L HN 0.869 nan 8.230 nan 0.000 0.434 111 E N -1.067 119.134 120.200 0.002 0.000 2.338 111 E HA -0.195 4.155 4.350 0.001 0.000 0.197 111 E C 1.448 177.962 176.600 -0.145 0.000 1.007 111 E CA 0.823 57.174 56.400 -0.082 0.000 0.849 111 E CB 0.074 29.735 29.700 -0.064 0.000 0.774 111 E HN 0.613 nan 8.360 nan 0.000 0.506 112 D N 0.742 121.112 120.400 -0.051 0.000 2.084 112 D HA -0.137 4.503 4.640 0.001 0.000 0.196 112 D C 1.631 177.869 176.300 -0.103 0.000 0.985 112 D CA 0.963 54.921 54.000 -0.071 0.000 0.826 112 D CB -0.077 40.691 40.800 -0.053 0.000 0.978 112 D HN 0.150 nan 8.370 nan 0.000 0.456 113 K N 0.845 121.199 120.400 -0.077 0.000 2.293 113 K HA -0.049 4.272 4.320 0.001 0.000 0.204 113 K C 1.375 177.928 176.600 -0.079 0.000 1.045 113 K CA 0.749 56.999 56.287 -0.062 0.000 0.933 113 K CB -0.330 32.147 32.500 -0.038 0.000 0.736 113 K HN 0.225 nan 8.250 nan 0.000 0.463 114 G N 1.453 110.157 108.800 -0.160 0.000 2.801 114 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 114 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 114 G C -0.349 174.555 174.900 0.006 0.000 1.385 114 G CA -0.443 44.516 45.100 -0.235 0.000 0.894 114 G HN 0.210 nan 8.290 nan 0.000 0.562 115 I N 1.291 122.004 120.570 0.238 0.000 2.359 115 I HA 0.492 4.663 4.170 0.001 0.000 0.294 115 I C 0.460 176.636 176.117 0.099 0.000 0.987 115 I CA -0.750 60.663 61.300 0.189 0.000 1.225 115 I CB 1.488 39.692 38.000 0.339 0.000 1.366 115 I HN 0.384 nan 8.210 nan 0.000 0.466 116 R N 5.351 125.815 120.500 -0.060 0.000 2.750 116 R HA 0.523 4.864 4.340 0.001 0.000 0.281 116 R C -0.740 175.513 176.300 -0.080 0.000 0.972 116 R CA -0.947 55.135 56.100 -0.031 0.000 0.912 116 R CB 2.352 32.641 30.300 -0.019 0.000 1.187 116 R HN 0.605 nan 8.270 nan 0.000 0.464 117 R N 1.673 122.170 120.500 -0.006 0.000 2.295 117 R HA 0.266 4.607 4.340 0.001 0.000 0.324 117 R C -0.870 175.455 176.300 0.043 0.000 0.968 117 R CA -0.405 55.715 56.100 0.033 0.000 0.837 117 R CB 1.017 31.382 30.300 0.109 0.000 1.133 117 R HN 0.477 nan 8.270 nan 0.000 0.450 118 E N 1.378 121.591 120.200 0.022 0.000 2.212 118 E HA 0.328 4.679 4.350 0.001 0.000 0.270 118 E C -0.896 175.633 176.600 -0.118 0.000 0.956 118 E CA -0.326 56.054 56.400 -0.034 0.000 0.825 118 E CB 2.023 31.700 29.700 -0.039 0.000 1.167 118 E HN 0.551 nan 8.360 nan 0.000 0.400 119 S N 0.372 115.942 115.700 -0.215 0.000 2.616 119 S HA 0.332 4.803 4.470 0.001 0.000 0.277 119 S C 0.490 174.951 174.600 -0.232 0.000 1.234 119 S CA -0.467 57.491 58.200 -0.402 0.000 1.028 119 S CB 1.428 64.431 63.200 -0.328 0.000 0.988 119 S HN 0.598 nan 8.310 nan 0.000 0.522 120 T N 0.181 114.600 114.554 -0.224 0.000 3.087 120 T HA 0.201 4.552 4.350 0.001 0.000 0.283 120 T C 0.740 175.396 174.700 -0.073 0.000 0.956 120 T CA 0.214 62.252 62.100 -0.103 0.000 0.894 120 T CB -0.960 67.882 68.868 -0.044 0.000 1.160 120 T HN 0.851 nan 8.240 nan 0.000 0.532 121 N N 0.228 118.874 118.700 -0.090 0.000 2.809 121 N HA -0.229 4.512 4.740 0.001 0.000 0.244 121 N C -0.231 175.263 175.510 -0.028 0.000 1.018 121 N CA 1.131 54.149 53.050 -0.054 0.000 0.917 121 N CB -0.653 37.806 38.487 -0.046 0.000 1.130 121 N HN 0.545 nan 8.380 nan 0.000 0.591 122 E N 1.340 121.530 120.200 -0.016 0.000 2.351 122 E HA 0.389 4.739 4.350 0.001 0.000 0.255 122 E C -0.374 176.248 176.600 0.036 0.000 1.188 122 E CA 0.132 56.538 56.400 0.010 0.000 0.940 122 E CB 0.905 30.619 29.700 0.024 0.000 1.094 122 E HN 0.442 nan 8.360 nan 0.000 0.474 123 E N 0.885 121.106 120.200 0.036 0.000 2.388 123 E HA 0.342 4.693 4.350 0.001 0.000 0.289 123 E C -1.867 174.762 176.600 0.049 0.000 0.944 123 E CA -0.397 56.037 56.400 0.056 0.000 0.792 123 E CB 0.353 30.062 29.700 0.014 0.000 1.239 123 E HN 0.366 nan 8.360 nan 0.000 0.412 124 L N 4.600 125.911 121.223 0.146 0.000 2.316 124 L HA 0.430 4.770 4.340 0.001 0.000 0.280 124 L C -0.603 176.466 176.870 0.332 0.000 1.006 124 L CA -1.129 53.832 54.840 0.202 0.000 0.836 124 L CB 0.467 42.684 42.059 0.265 0.000 1.221 124 L HN 0.781 nan 8.230 nan 0.000 0.418 125 Y N 4.063 124.442 120.300 0.132 0.000 3.000 125 Y HA -0.319 4.231 4.550 0.001 0.000 0.221 125 Y C 1.465 177.389 175.900 0.039 0.000 1.108 125 Y CA 1.258 59.416 58.100 0.097 0.000 1.151 125 Y CB -1.323 37.206 38.460 0.115 0.000 1.193 125 Y HN 0.891 nan 8.280 nan 0.000 0.596 126 G N -2.975 105.865 108.800 0.067 0.000 2.421 126 G HA2 -0.194 3.767 3.960 0.001 0.000 0.188 126 G HA3 -0.194 3.767 3.960 0.001 0.000 0.188 126 G C -0.104 174.627 174.900 -0.282 0.000 1.001 126 G CA -0.370 44.639 45.100 -0.152 0.000 0.693 126 G HN 0.217 nan 8.290 nan 0.000 0.479 127 F N 2.669 122.664 119.950 0.075 0.000 2.408 127 F HA 0.484 5.012 4.527 0.001 0.000 0.344 127 F C 0.599 176.446 175.800 0.080 0.000 1.112 127 F CA -1.090 56.952 58.000 0.069 0.000 1.096 127 F CB 1.207 40.247 39.000 0.067 0.000 1.129 127 F HN 0.145 nan 8.300 nan 0.000 0.486 128 N N 5.217 124.071 118.700 0.256 0.000 2.663 128 N HA 0.133 4.874 4.740 0.001 0.000 0.250 128 N C -0.215 175.513 175.510 0.363 0.000 1.129 128 N CA -0.023 53.177 53.050 0.250 0.000 0.995 128 N CB -0.002 38.628 38.487 0.239 0.000 1.324 128 N HN 0.582 nan 8.380 nan 0.000 0.512 129 I N 1.768 122.510 120.570 0.286 0.000 3.094 129 I HA -0.122 4.049 4.170 0.001 0.000 0.291 129 I C 0.298 176.712 176.117 0.496 0.000 1.250 129 I CA 0.668 62.142 61.300 0.290 0.000 1.401 129 I CB 0.145 38.244 38.000 0.166 0.000 1.343 129 I HN 0.449 nan 8.210 nan 0.000 0.599 130 Y N 1.507 121.825 120.300 0.030 0.000 2.974 130 Y HA 0.489 5.040 4.550 0.001 0.000 0.310 130 Y C -0.547 175.356 175.900 0.004 0.000 1.526 130 Y CA -1.079 57.031 58.100 0.015 0.000 1.087 130 Y CB 1.738 40.208 38.460 0.015 0.000 1.404 130 Y HN 0.405 nan 8.280 nan 0.000 0.491 131 E N 0.795 121.111 120.200 0.192 0.000 2.321 131 E HA 0.187 4.537 4.350 0.001 0.000 0.281 131 E C -2.197 174.416 176.600 0.022 0.000 0.910 131 E CA -0.814 55.632 56.400 0.077 0.000 0.770 131 E CB 2.188 31.907 29.700 0.032 0.000 1.225 131 E HN 0.382 nan 8.360 nan 0.000 0.417 132 D N 2.072 122.457 120.400 -0.026 0.000 2.280 132 D HA 0.267 4.908 4.640 0.001 0.000 0.243 132 D C -0.754 175.367 176.300 -0.299 0.000 1.129 132 D CA -0.172 53.716 54.000 -0.186 0.000 0.848 132 D CB 1.778 42.500 40.800 -0.130 0.000 1.107 132 D HN 0.003 nan 8.370 nan 0.000 0.471 133 V N 4.011 123.676 119.914 -0.415 0.000 2.409 133 V HA 0.327 4.448 4.120 0.001 0.000 0.291 133 V C -0.910 174.932 176.094 -0.421 0.000 1.020 133 V CA -0.698 61.423 62.300 -0.298 0.000 0.848 133 V CB 0.811 32.556 31.823 -0.131 0.000 0.990 133 V HN 0.356 nan 8.190 nan 0.000 0.430 134 Y N 5.534 125.832 120.300 -0.004 0.000 2.376 134 Y HA 0.578 5.129 4.550 0.001 0.000 0.340 134 Y C -1.929 173.964 175.900 -0.013 0.000 0.965 134 Y CA -2.655 55.441 58.100 -0.006 0.000 1.078 134 Y CB 1.711 40.158 38.460 -0.022 0.000 1.193 134 Y HN 0.467 nan 8.280 nan 0.000 0.452 135 P HA 0.273 nan 4.420 nan 0.000 0.276 135 P C -1.091 176.236 177.300 0.045 0.000 1.230 135 P CA -0.223 62.914 63.100 0.062 0.000 0.776 135 P CB 2.037 33.758 31.700 0.035 0.000 0.888 136 V N 1.666 121.589 119.914 0.016 0.000 2.655 136 V HA 0.677 4.798 4.120 0.001 0.000 0.301 136 V C -0.940 175.146 176.094 -0.014 0.000 1.082 136 V CA -0.720 61.573 62.300 -0.011 0.000 0.899 136 V CB 1.510 33.315 31.823 -0.029 0.000 1.014 136 V HN 0.750 nan 8.190 nan 0.000 0.429 137 A N 6.293 129.103 122.820 -0.016 0.000 2.276 137 A HA 0.746 5.067 4.320 0.001 0.000 0.300 137 A C 0.014 177.592 177.584 -0.010 0.000 1.235 137 A CA -0.476 51.556 52.037 -0.007 0.000 0.867 137 A CB 0.563 19.564 19.000 0.003 0.000 1.137 137 A HN 0.928 nan 8.150 nan 0.000 0.527 138 K N 0.589 120.986 120.400 -0.005 0.000 2.245 138 K HA 0.691 5.011 4.320 0.001 0.000 0.234 138 K C -0.772 175.836 176.600 0.014 0.000 1.021 138 K CA -0.792 55.498 56.287 0.006 0.000 0.898 138 K CB 1.244 33.736 32.500 -0.015 0.000 1.163 138 K HN 0.596 nan 8.250 nan 0.000 0.459 139 K N 1.361 121.781 120.400 0.033 0.000 2.594 139 K HA 0.091 4.412 4.320 0.001 0.000 0.262 139 K C -2.046 174.596 176.600 0.070 0.000 0.954 139 K CA -0.392 55.914 56.287 0.032 0.000 0.917 139 K CB 0.985 33.502 32.500 0.027 0.000 1.343 139 K HN 0.584 nan 8.250 nan 0.000 0.428 140 E N 5.257 125.480 120.200 0.039 0.000 2.299 140 E HA 0.609 4.960 4.350 0.001 0.000 0.265 140 E C -0.889 175.740 176.600 0.048 0.000 0.911 140 E CA -0.859 55.578 56.400 0.063 0.000 0.789 140 E CB 1.196 30.873 29.700 -0.038 0.000 1.246 140 E HN 0.572 nan 8.360 nan 0.000 0.427 141 L N 2.236 123.501 121.223 0.070 0.000 2.286 141 L HA 0.423 4.763 4.340 0.001 0.000 0.265 141 L C -1.864 175.031 176.870 0.042 0.000 1.012 141 L CA -2.215 52.655 54.840 0.050 0.000 0.818 141 L CB 1.222 43.319 42.059 0.064 0.000 1.337 141 L HN 0.469 nan 8.230 nan 0.000 0.438 142 P HA -0.120 nan 4.420 nan 0.000 0.215 142 P C 1.402 178.726 177.300 0.041 0.000 1.153 142 P CA 1.174 64.290 63.100 0.028 0.000 0.853 142 P CB 0.201 31.915 31.700 0.023 0.000 0.788 143 S N -2.084 113.651 115.700 0.058 0.000 2.474 143 S HA 0.099 4.570 4.470 0.001 0.000 0.235 143 S C 1.821 176.474 174.600 0.089 0.000 0.997 143 S CA 1.109 59.354 58.200 0.076 0.000 0.949 143 S CB -0.894 62.364 63.200 0.096 0.000 0.766 143 S HN 0.353 nan 8.310 nan 0.000 0.517 144 G N 1.476 110.333 108.800 0.095 0.000 2.541 144 G HA2 -0.206 3.755 3.960 0.001 0.000 0.201 144 G HA3 -0.206 3.755 3.960 0.001 0.000 0.201 144 G C 0.023 175.050 174.900 0.212 0.000 1.026 144 G CA -0.108 45.063 45.100 0.118 0.000 0.687 144 G HN 0.610 nan 8.290 nan 0.000 0.492 145 E N 1.264 121.556 120.200 0.154 0.000 2.410 145 E HA 0.509 4.860 4.350 0.001 0.000 0.255 145 E C -0.265 176.460 176.600 0.208 0.000 1.194 145 E CA 0.059 56.504 56.400 0.075 0.000 0.955 145 E CB 0.411 30.102 29.700 -0.016 0.000 0.988 145 E HN 1.107 nan 8.360 nan 0.000 0.461 146 F N -1.857 118.045 119.950 -0.080 0.000 2.623 146 F HA 0.457 4.985 4.527 0.001 0.000 0.323 146 F C -1.175 174.588 175.800 -0.061 0.000 1.158 146 F CA -1.502 56.450 58.000 -0.079 0.000 1.030 146 F CB 0.187 39.113 39.000 -0.122 0.000 1.280 146 F HN 0.132 nan 8.300 nan 0.000 0.474 147 I N 2.750 123.350 120.570 0.049 0.000 2.581 147 I HA 0.659 4.829 4.170 0.001 0.000 0.288 147 I C 0.770 176.912 176.117 0.041 0.000 1.047 147 I CA -0.057 61.236 61.300 -0.011 0.000 1.374 147 I CB 1.227 39.212 38.000 -0.024 0.000 1.423 147 I HN 0.924 nan 8.210 nan 0.000 0.549 148 G N 5.827 114.635 108.800 0.014 0.000 2.638 148 G HA2 0.788 4.749 3.960 0.001 0.000 0.302 148 G HA3 0.788 4.749 3.960 0.001 0.000 0.302 148 G C -1.222 173.651 174.900 -0.045 0.000 1.365 148 G CA -0.432 44.669 45.100 0.002 0.000 0.987 148 G HN 0.432 nan 8.290 nan 0.000 0.495 149 I N 1.546 122.072 120.570 -0.072 0.000 2.466 149 I HA 0.556 4.727 4.170 0.001 0.000 0.289 149 I C -0.068 175.994 176.117 -0.091 0.000 1.026 149 I CA -1.132 60.121 61.300 -0.078 0.000 1.078 149 I CB 2.066 40.022 38.000 -0.073 0.000 1.249 149 I HN 0.478 nan 8.210 nan 0.000 0.429 150 V N 4.312 124.167 119.914 -0.098 0.000 3.160 150 V HA 0.708 4.829 4.120 0.001 0.000 0.310 150 V C -1.610 174.473 176.094 -0.020 0.000 1.181 150 V CA -0.712 61.527 62.300 -0.102 0.000 1.047 150 V CB 2.423 34.099 31.823 -0.245 0.000 1.068 150 V HN 0.514 nan 8.190 nan 0.000 0.441 151 L N 1.556 122.778 121.223 -0.002 0.000 2.301 151 L HA 0.919 5.259 4.340 0.001 0.000 0.264 151 L C -0.346 176.517 176.870 -0.011 0.000 1.016 151 L CA -0.374 54.508 54.840 0.070 0.000 0.821 151 L CB 2.033 44.190 42.059 0.163 0.000 1.346 151 L HN 0.817 nan 8.230 nan 0.000 0.429 152 K N 0.571 121.012 120.400 0.069 0.000 2.579 152 K HA 0.251 4.572 4.320 0.001 0.000 0.257 152 K C -1.097 175.593 176.600 0.150 0.000 0.950 152 K CA -0.639 55.633 56.287 -0.025 0.000 0.862 152 K CB 1.261 33.708 32.500 -0.088 0.000 1.317 152 K HN 0.706 nan 8.250 nan 0.000 0.436 153 H N 1.122 120.246 119.070 0.089 0.000 3.077 153 H HA -0.073 4.484 4.556 0.001 0.000 0.361 153 H C 0.396 175.731 175.328 0.011 0.000 1.195 153 H CA 0.599 56.655 56.048 0.013 0.000 1.389 153 H CB 0.833 30.593 29.762 -0.004 0.000 1.323 153 H HN 0.192 nan 8.280 nan 0.000 0.606 154 K N 1.786 122.244 120.400 0.098 0.000 2.227 154 K HA -0.019 4.302 4.320 0.001 0.000 0.280 154 K C 0.565 177.189 176.600 0.041 0.000 1.041 154 K CA -0.421 55.903 56.287 0.061 0.000 0.905 154 K CB 1.234 33.754 32.500 0.033 0.000 1.068 154 K HN 0.500 nan 8.250 nan 0.000 0.470 155 Q N 2.225 122.053 119.800 0.046 0.000 1.803 155 Q HA -0.117 4.224 4.340 0.001 0.000 0.284 155 Q C -0.095 175.915 176.000 0.017 0.000 1.004 155 Q CA 1.794 57.618 55.803 0.034 0.000 0.889 155 Q CB 0.115 28.871 28.738 0.031 0.000 0.949 155 Q HN 0.472 nan 8.270 nan 0.000 0.418 156 R N 0.254 120.763 120.500 0.015 0.000 2.438 156 R HA 0.476 4.817 4.340 0.001 0.000 0.287 156 R C -0.290 176.011 176.300 0.002 0.000 1.077 156 R CA 0.595 56.699 56.100 0.007 0.000 1.034 156 R CB 0.034 30.340 30.300 0.010 0.000 0.993 156 R HN 0.528 nan 8.270 nan 0.000 0.459 157 A N 1.231 124.047 122.820 -0.007 0.000 2.435 157 A HA -0.189 4.132 4.320 0.001 0.000 0.686 157 A C 0.143 177.704 177.584 -0.037 0.000 0.138 157 A CA 0.209 52.237 52.037 -0.014 0.000 0.025 157 A CB -0.849 18.152 19.000 0.001 0.000 3.974 157 A HN 0.647 nan 8.150 nan 0.000 0.548 158 V N 3.054 122.933 119.914 -0.058 0.000 2.901 158 V HA 0.575 4.696 4.120 0.001 0.000 0.307 158 V C 1.108 177.133 176.094 -0.115 0.000 1.084 158 V CA 2.173 64.404 62.300 -0.116 0.000 1.184 158 V CB 0.988 32.745 31.823 -0.110 0.000 0.941 158 V HN 2.890 nan 8.190 nan 0.000 0.493 159 G N 4.345 113.010 108.800 -0.225 0.000 2.356 159 G HA2 0.198 4.159 3.960 0.001 0.000 0.300 159 G HA3 0.198 4.159 3.960 0.001 0.000 0.300 159 G C -1.862 172.890 174.900 -0.246 0.000 1.331 159 G CA -0.695 44.300 45.100 -0.175 0.000 0.905 159 G HN 0.804 nan 8.290 nan 0.000 0.587 160 Y N -0.129 120.232 120.300 0.102 0.000 2.341 160 Y HA 0.692 5.242 4.550 0.001 0.000 0.337 160 Y C 0.486 176.469 175.900 0.138 0.000 1.014 160 Y CA -0.568 57.626 58.100 0.157 0.000 1.111 160 Y CB 2.394 40.938 38.460 0.141 0.000 1.194 160 Y HN 0.493 nan 8.280 nan 0.000 0.462 161 Q N 1.879 121.853 119.800 0.290 0.000 2.394 161 Q HA 0.336 4.676 4.340 0.001 0.000 0.259 161 Q C -0.713 175.415 176.000 0.213 0.000 1.021 161 Q CA -0.390 55.547 55.803 0.222 0.000 0.805 161 Q CB 1.393 30.230 28.738 0.166 0.000 1.226 161 Q HN 0.585 nan 8.270 nan 0.000 0.476 162 S N 5.234 121.068 115.700 0.223 0.000 2.439 162 S HA 0.583 5.054 4.470 0.001 0.000 0.282 162 S C -0.532 174.243 174.600 0.292 0.000 1.170 162 S CA -0.390 57.908 58.200 0.163 0.000 1.054 162 S CB 0.034 63.169 63.200 -0.109 0.000 0.956 162 S HN 0.688 nan 8.310 nan 0.000 0.490 163 M N 4.700 124.431 119.600 0.217 0.000 2.395 163 M HA 0.479 4.959 4.480 0.001 0.000 0.307 163 M C -1.164 175.286 176.300 0.250 0.000 1.091 163 M CA -0.901 54.561 55.300 0.270 0.000 0.919 163 M CB 2.216 35.036 32.600 0.366 0.000 1.662 163 M HN 0.267 nan 8.290 nan 0.000 0.440 164 V N 2.922 122.894 119.914 0.096 0.000 2.547 164 V HA 0.542 4.663 4.120 0.001 0.000 0.299 164 V C -1.062 175.109 176.094 0.129 0.000 1.040 164 V CA -0.443 61.835 62.300 -0.036 0.000 0.913 164 V CB 1.769 33.139 31.823 -0.756 0.000 0.992 164 V HN 0.706 nan 8.190 nan 0.000 0.449 165 Y N 2.433 122.620 120.300 -0.189 0.000 2.570 165 Y HA 0.780 5.330 4.550 0.001 0.000 0.345 165 Y C -0.249 175.529 175.900 -0.204 0.000 1.014 165 Y CA -1.303 56.703 58.100 -0.156 0.000 1.063 165 Y CB 2.438 40.857 38.460 -0.068 0.000 1.272 165 Y HN 0.424 nan 8.280 nan 0.000 0.477 166 V N 1.898 121.754 119.914 -0.096 0.000 2.668 166 V HA 0.570 4.691 4.120 0.001 0.000 0.304 166 V C -1.539 174.420 176.094 -0.225 0.000 1.071 166 V CA -0.645 61.538 62.300 -0.195 0.000 0.894 166 V CB 0.834 32.515 31.823 -0.237 0.000 1.008 166 V HN 0.920 nan 8.190 nan 0.000 0.425 167 C N 7.369 126.347 119.300 -0.537 0.000 2.351 167 C HA 0.700 5.160 4.460 0.001 0.000 0.326 167 C C -0.051 174.630 174.990 -0.514 0.000 1.272 167 C CA -0.701 57.934 59.018 -0.640 0.000 1.650 167 C CB 0.279 26.991 27.740 -1.714 0.000 2.257 167 C HN 0.775 nan 8.230 nan 0.000 0.505 168 I N 4.236 124.696 120.570 -0.184 0.000 2.410 168 I HA 0.311 4.482 4.170 0.001 0.000 0.286 168 I C -2.443 173.667 176.117 -0.012 0.000 1.009 168 I CA -1.992 59.180 61.300 -0.213 0.000 1.111 168 I CB 1.638 39.315 38.000 -0.539 0.000 1.262 168 I HN 0.301 nan 8.210 nan 0.000 0.443 169 P HA 0.057 nan 4.420 nan 0.000 0.263 169 P C 0.911 178.239 177.300 0.047 0.000 1.195 169 P CA 0.040 63.219 63.100 0.133 0.000 0.762 169 P CB 0.476 32.247 31.700 0.119 0.000 0.799 170 L N 2.305 123.550 121.223 0.037 0.000 2.447 170 L HA -0.164 4.177 4.340 0.001 0.000 0.225 170 L C 1.918 178.768 176.870 -0.035 0.000 1.148 170 L CA 1.817 56.615 54.840 -0.071 0.000 0.808 170 L CB -1.362 40.570 42.059 -0.212 0.000 0.928 170 L HN 0.471 nan 8.230 nan 0.000 0.448 171 T N -5.115 109.454 114.554 0.024 0.000 3.067 171 T HA -0.007 4.343 4.350 0.001 0.000 0.257 171 T C 1.344 176.076 174.700 0.053 0.000 1.105 171 T CA 0.454 62.576 62.100 0.037 0.000 1.104 171 T CB -0.192 68.710 68.868 0.058 0.000 0.925 171 T HN 0.182 nan 8.240 nan 0.000 0.498 172 N N 1.387 120.125 118.700 0.064 0.000 2.322 172 N HA 0.235 4.976 4.740 0.001 0.000 0.194 172 N C 0.243 175.859 175.510 0.176 0.000 1.126 172 N CA 0.054 53.178 53.050 0.124 0.000 0.845 172 N CB 0.632 39.201 38.487 0.137 0.000 0.976 172 N HN 0.625 nan 8.380 nan 0.000 0.475 173 V N -2.305 117.661 119.914 0.086 0.000 3.155 173 V HA 0.738 4.859 4.120 0.001 0.000 0.313 173 V C -0.527 175.592 176.094 0.041 0.000 1.162 173 V CA -1.197 61.159 62.300 0.093 0.000 1.048 173 V CB 2.181 34.019 31.823 0.025 0.000 1.092 173 V HN 0.169 nan 8.190 nan 0.000 0.447 174 E N 0.592 120.811 120.200 0.032 0.000 2.343 174 E HA 0.791 5.141 4.350 0.001 0.000 0.270 174 E C -3.126 173.468 176.600 -0.009 0.000 0.895 174 E CA -2.076 54.329 56.400 0.007 0.000 0.767 174 E CB 2.452 32.160 29.700 0.013 0.000 1.248 174 E HN 0.490 nan 8.360 nan 0.000 0.440 175 P HA 0.116 nan 4.420 nan 0.000 0.289 175 P C -0.716 176.569 177.300 -0.026 0.000 1.299 175 P CA -0.760 62.331 63.100 -0.014 0.000 0.766 175 P CB 0.729 32.422 31.700 -0.011 0.000 1.226 176 S N -0.278 115.412 115.700 -0.017 0.000 2.545 176 S HA 0.252 4.723 4.470 0.001 0.000 0.275 176 S C 0.199 174.783 174.600 -0.026 0.000 1.299 176 S CA -0.329 57.857 58.200 -0.023 0.000 1.048 176 S CB -0.676 62.522 63.200 -0.002 0.000 0.938 176 S HN 0.151 nan 8.310 nan 0.000 0.496 177 L N 4.371 125.559 121.223 -0.058 0.000 2.928 177 L HA 0.435 4.776 4.340 0.001 0.000 0.246 177 L C 0.911 177.814 176.870 0.056 0.000 1.239 177 L CA 0.011 54.842 54.840 -0.016 0.000 1.035 177 L CB -0.510 41.452 42.059 -0.161 0.000 1.360 177 L HN 0.724 nan 8.230 nan 0.000 0.529 178 A N 0.048 122.892 122.820 0.039 0.000 2.484 178 A HA 0.483 4.804 4.320 0.001 0.000 0.268 178 A C 1.498 179.122 177.584 0.066 0.000 1.114 178 A CA 0.435 52.510 52.037 0.064 0.000 0.780 178 A CB -0.550 18.479 19.000 0.048 0.000 1.061 178 A HN 0.700 nan 8.150 nan 0.000 0.505 179 G N 1.777 110.624 108.800 0.079 0.000 2.305 179 G HA2 -0.251 3.710 3.960 0.001 0.000 0.287 179 G HA3 -0.251 3.710 3.960 0.001 0.000 0.287 179 G C 0.199 175.122 174.900 0.038 0.000 1.036 179 G CA 1.029 46.159 45.100 0.051 0.000 0.887 179 G HN 1.160 nan 8.290 nan 0.000 0.505 180 R N -1.459 119.076 120.500 0.058 0.000 2.739 180 R HA 0.670 5.010 4.340 0.001 0.000 0.271 180 R C -0.996 175.336 176.300 0.054 0.000 1.010 180 R CA -0.656 55.471 56.100 0.045 0.000 0.897 180 R CB 1.969 32.301 30.300 0.052 0.000 1.236 180 R HN 0.394 nan 8.270 nan 0.000 0.466 181 V N 2.097 122.016 119.914 0.008 0.000 2.612 181 V HA 0.607 4.728 4.120 0.001 0.000 0.301 181 V C -0.165 175.956 176.094 0.045 0.000 1.046 181 V CA -0.350 61.930 62.300 -0.033 0.000 0.946 181 V CB 1.497 33.274 31.823 -0.077 0.000 1.003 181 V HN 0.956 nan 8.190 nan 0.000 0.459 182 A N 7.205 130.078 122.820 0.088 0.000 2.526 182 A HA 0.203 4.523 4.320 0.001 0.000 0.287 182 A C 0.744 178.349 177.584 0.035 0.000 1.232 182 A CA 0.150 52.250 52.037 0.104 0.000 0.900 182 A CB -0.706 18.377 19.000 0.138 0.000 1.077 182 A HN 0.880 nan 8.150 nan 0.000 0.535 183 R N 1.988 122.502 120.500 0.024 0.000 2.644 183 R HA -0.034 4.306 4.340 0.001 0.000 0.265 183 R C 1.376 177.677 176.300 0.002 0.000 0.985 183 R CA 0.728 56.832 56.100 0.007 0.000 1.097 183 R CB 0.378 30.680 30.300 0.004 0.000 0.931 183 R HN 0.991 nan 8.270 nan 0.000 0.419 184 R N 2.467 122.964 120.500 -0.004 0.000 3.028 184 R HA -0.354 3.986 4.340 0.001 0.000 0.677 184 R C 0.001 176.297 176.300 -0.007 0.000 0.418 184 R CA 2.060 58.156 56.100 -0.007 0.000 1.668 184 R CB -0.877 29.419 30.300 -0.007 0.000 0.613 184 R HN 0.597 nan 8.270 nan 0.000 0.556 185 N N 1.828 120.523 118.700 -0.009 0.000 3.250 185 N HA 0.129 4.870 4.740 0.001 0.000 0.307 185 N C -0.901 174.599 175.510 -0.016 0.000 1.355 185 N CA 0.039 53.081 53.050 -0.012 0.000 1.192 185 N CB 0.420 38.900 38.487 -0.013 0.000 1.478 185 N HN 0.264 nan 8.380 nan 0.000 0.543 186 E N 0.059 120.252 120.200 -0.012 0.000 2.459 186 E HA 0.036 4.387 4.350 0.001 0.000 0.264 186 E C -0.436 176.145 176.600 -0.031 0.000 1.055 186 E CA 0.582 56.973 56.400 -0.016 0.000 0.957 186 E CB 0.909 30.606 29.700 -0.006 0.000 0.952 186 E HN -0.004 nan 8.360 nan 0.000 0.448 187 V N 2.432 122.324 119.914 -0.035 0.000 2.808 187 V HA 0.251 4.372 4.120 0.001 0.000 0.308 187 V C -0.410 175.658 176.094 -0.044 0.000 1.099 187 V CA -0.794 61.476 62.300 -0.049 0.000 0.920 187 V CB 2.056 33.850 31.823 -0.048 0.000 1.014 187 V HN 0.521 nan 8.190 nan 0.000 0.425 188 V N 1.510 121.393 119.914 -0.052 0.000 2.769 188 V HA 0.721 4.842 4.120 0.001 0.000 0.312 188 V C -0.488 175.602 176.094 -0.007 0.000 1.058 188 V CA -0.913 61.367 62.300 -0.034 0.000 0.952 188 V CB 1.837 33.630 31.823 -0.049 0.000 1.019 188 V HN 0.860 nan 8.190 nan 0.000 0.445 189 K N 2.401 122.813 120.400 0.020 0.000 2.206 189 K HA 0.474 4.794 4.320 0.001 0.000 0.264 189 K C -2.041 174.638 176.600 0.132 0.000 0.967 189 K CA -0.693 55.623 56.287 0.048 0.000 0.844 189 K CB 1.386 33.895 32.500 0.015 0.000 1.099 189 K HN 0.898 nan 8.250 nan 0.000 0.441 190 Y N 3.295 123.591 120.300 -0.006 0.000 2.332 190 Y HA 0.226 4.776 4.550 0.000 0.000 0.326 190 Y C -1.176 174.740 175.900 0.027 0.000 0.978 190 Y CA -0.930 57.180 58.100 0.017 0.000 1.205 190 Y CB 1.218 39.704 38.460 0.042 0.000 1.131 190 Y HN 0.596 nan 8.280 nan 0.000 0.462 191 E N 5.485 125.472 120.200 -0.354 0.000 2.104 191 E HA 0.248 4.599 4.350 0.001 0.000 0.278 191 E C -0.636 175.526 176.600 -0.731 0.000 1.127 191 E CA -0.424 55.745 56.400 -0.386 0.000 0.897 191 E CB 0.984 30.568 29.700 -0.193 0.000 1.043 191 E HN 0.401 nan 8.360 nan 0.000 0.410 192 V N 6.187 125.742 119.914 -0.598 0.000 2.479 192 V HA 0.078 4.198 4.120 0.001 0.000 0.281 192 V C -1.870 174.099 176.094 -0.208 0.000 1.031 192 V CA -1.296 60.721 62.300 -0.473 0.000 1.038 192 V CB 0.049 31.779 31.823 -0.155 0.000 0.981 192 V HN 0.563 nan 8.190 nan 0.000 0.478 193 P HA 0.206 nan 4.420 nan 0.000 0.277 193 P C 0.823 178.123 177.300 -0.000 0.000 1.240 193 P CA -0.324 62.753 63.100 -0.039 0.000 0.798 193 P CB 1.312 33.013 31.700 0.001 0.000 0.979 194 V N 1.734 121.654 119.914 0.010 0.000 2.407 194 V HA -0.251 3.870 4.120 0.001 0.000 0.248 194 V C 1.115 177.220 176.094 0.019 0.000 1.055 194 V CA 2.295 64.608 62.300 0.021 0.000 1.049 194 V CB -0.892 30.945 31.823 0.024 0.000 0.662 194 V HN 0.471 nan 8.190 nan 0.000 0.455 195 D N -0.018 120.391 120.400 0.015 0.000 2.123 195 D HA -0.185 4.455 4.640 0.001 0.000 0.196 195 D C 1.897 178.207 176.300 0.017 0.000 0.992 195 D CA 1.558 55.563 54.000 0.008 0.000 0.833 195 D CB -0.539 40.268 40.800 0.011 0.000 0.954 195 D HN 0.456 nan 8.370 nan 0.000 0.455 196 L N 0.214 121.459 121.223 0.037 0.000 1.989 196 L HA -0.167 4.173 4.340 0.001 0.000 0.211 196 L C 2.220 179.116 176.870 0.043 0.000 1.071 196 L CA 1.703 56.575 54.840 0.053 0.000 0.749 196 L CB -0.703 41.414 42.059 0.096 0.000 0.890 196 L HN 0.006 nan 8.230 nan 0.000 0.431 197 M N -0.770 118.859 119.600 0.047 0.000 2.073 197 M HA -0.304 4.177 4.480 0.001 0.000 0.258 197 M C 2.222 178.554 176.300 0.053 0.000 1.070 197 M CA 2.200 57.535 55.300 0.058 0.000 1.103 197 M CB -0.372 32.266 32.600 0.063 0.000 1.321 197 M HN 0.156 nan 8.290 nan 0.000 0.405 198 K N -0.281 120.133 120.400 0.024 0.000 2.020 198 K HA -0.192 4.129 4.320 0.001 0.000 0.212 198 K C 1.967 178.558 176.600 -0.014 0.000 1.050 198 K CA 1.539 57.822 56.287 -0.006 0.000 0.929 198 K CB -0.262 32.214 32.500 -0.040 0.000 0.714 198 K HN 0.288 nan 8.250 nan 0.000 0.443 199 E N 1.025 121.216 120.200 -0.016 0.000 2.023 199 E HA -0.194 4.156 4.350 0.001 0.000 0.196 199 E C 2.190 178.804 176.600 0.025 0.000 1.003 199 E CA 1.223 57.612 56.400 -0.018 0.000 0.809 199 E CB -0.492 29.203 29.700 -0.009 0.000 0.755 199 E HN 0.284 nan 8.360 nan 0.000 0.449 200 L N 0.569 121.820 121.223 0.046 0.000 2.129 200 L HA -0.206 4.134 4.340 0.001 0.000 0.212 200 L C 2.614 179.627 176.870 0.239 0.000 1.087 200 L CA 0.760 55.653 54.840 0.088 0.000 0.757 200 L CB -0.402 41.704 42.059 0.079 0.000 0.896 200 L HN 0.087 nan 8.230 nan 0.000 0.434 201 L N -0.649 120.694 121.223 0.201 0.000 2.007 201 L HA -0.180 4.161 4.340 0.001 0.000 0.205 201 L C 2.657 179.680 176.870 0.256 0.000 1.073 201 L CA 1.309 56.301 54.840 0.253 0.000 0.744 201 L CB -0.328 41.829 42.059 0.162 0.000 0.898 201 L HN 0.160 nan 8.230 nan 0.000 0.435 202 K N 0.099 120.587 120.400 0.148 0.000 2.074 202 K HA -0.221 4.100 4.320 0.001 0.000 0.209 202 K C 2.135 178.879 176.600 0.241 0.000 1.048 202 K CA 1.492 57.893 56.287 0.189 0.000 0.926 202 K CB -0.454 32.001 32.500 -0.076 0.000 0.713 202 K HN 0.315 nan 8.250 nan 0.000 0.444 203 A N 1.264 124.163 122.820 0.131 0.000 1.927 203 A HA -0.195 4.125 4.320 0.001 0.000 0.220 203 A C 1.974 179.584 177.584 0.043 0.000 1.185 203 A CA 1.605 53.663 52.037 0.034 0.000 0.639 203 A CB -0.814 18.123 19.000 -0.106 0.000 0.820 203 A HN 0.241 nan 8.150 nan 0.000 0.451 204 F N -0.478 119.575 119.950 0.172 0.000 2.325 204 F HA 0.002 4.529 4.527 0.001 0.000 0.299 204 F C 2.038 177.949 175.800 0.185 0.000 1.090 204 F CA 0.894 59.031 58.000 0.229 0.000 1.392 204 F CB -0.291 38.863 39.000 0.256 0.000 1.053 204 F HN 0.128 nan 8.300 nan 0.000 0.521 205 I N 0.385 121.161 120.570 0.343 0.000 2.202 205 I HA -0.274 3.897 4.170 0.001 0.000 0.242 205 I C 2.363 178.608 176.117 0.213 0.000 1.091 205 I CA 1.436 62.889 61.300 0.255 0.000 1.368 205 I CB -0.448 37.743 38.000 0.319 0.000 1.058 205 I HN 0.118 nan 8.210 nan 0.000 0.410 206 I N -1.308 119.409 120.570 0.246 0.000 2.876 206 I HA 0.043 4.214 4.170 0.001 0.000 0.264 206 I C 2.562 178.804 176.117 0.208 0.000 1.204 206 I CA 0.980 62.433 61.300 0.255 0.000 1.485 206 I CB -0.583 37.533 38.000 0.193 0.000 1.103 206 I HN 0.018 nan 8.210 nan 0.000 0.446 207 A N 1.068 123.951 122.820 0.105 0.000 1.948 207 A HA -0.107 4.213 4.320 0.001 0.000 0.220 207 A C 1.457 178.976 177.584 -0.110 0.000 1.177 207 A CA 1.842 53.875 52.037 -0.007 0.000 0.636 207 A CB -0.544 18.440 19.000 -0.026 0.000 0.815 207 A HN 0.711 nan 8.150 nan 0.000 0.449 208 S N -3.561 112.016 115.700 -0.205 0.000 2.656 208 S HA 0.300 4.771 4.470 0.001 0.000 0.265 208 S C 0.149 174.159 174.600 -0.985 0.000 1.132 208 S CA 0.344 58.280 58.200 -0.441 0.000 0.819 208 S CB 0.252 63.182 63.200 -0.451 0.000 1.119 208 S HN 0.283 nan 8.310 nan 0.000 0.476 209 E N 0.063 119.654 120.200 -1.015 0.000 2.122 209 E HA 0.042 4.393 4.350 0.001 0.000 0.190 209 E C 1.344 177.789 176.600 -0.259 0.000 0.977 209 E CA 1.549 57.427 56.400 -0.871 0.000 0.820 209 E CB -0.222 29.268 29.700 -0.350 0.000 0.770 209 E HN 0.730 nan 8.360 nan 0.000 0.462 210 T N 0.043 114.554 114.554 -0.071 0.000 2.639 210 T HA -0.153 4.198 4.350 0.001 0.000 0.261 210 T C 1.494 176.304 174.700 0.183 0.000 1.053 210 T CA 1.482 63.644 62.100 0.104 0.000 1.158 210 T CB -0.764 68.236 68.868 0.219 0.000 0.863 210 T HN 0.369 nan 8.240 nan 0.000 0.413 211 H N 0.897 120.001 119.070 0.058 0.000 2.431 211 H HA -0.136 4.420 4.556 0.001 0.000 0.297 211 H C 2.521 177.852 175.328 0.005 0.000 1.115 211 H CA 1.522 57.656 56.048 0.143 0.000 1.277 211 H CB 0.007 29.961 29.762 0.320 0.000 1.372 211 H HN 0.300 nan 8.280 nan 0.000 0.516 212 K N 0.717 121.166 120.400 0.082 0.000 1.984 212 K HA -0.141 4.180 4.320 0.001 0.000 0.209 212 K C 2.017 178.626 176.600 0.016 0.000 1.046 212 K CA 1.290 57.593 56.287 0.026 0.000 0.934 212 K CB 0.145 32.609 32.500 -0.060 0.000 0.717 212 K HN 0.105 nan 8.250 nan 0.000 0.438 213 N N 1.726 120.430 118.700 0.007 0.000 2.011 213 N HA -0.218 4.522 4.740 0.001 0.000 0.199 213 N C 1.359 176.882 175.510 0.021 0.000 1.047 213 N CA 1.872 54.934 53.050 0.020 0.000 0.863 213 N CB -0.798 37.707 38.487 0.029 0.000 1.056 213 N HN 0.282 nan 8.380 nan 0.000 0.427 214 D N 0.366 120.784 120.400 0.029 0.000 2.170 214 D HA -0.157 4.484 4.640 0.001 0.000 0.193 214 D C 1.686 177.973 176.300 -0.022 0.000 1.004 214 D CA 0.840 54.861 54.000 0.035 0.000 0.860 214 D CB -0.179 40.632 40.800 0.020 0.000 0.931 214 D HN 0.254 nan 8.370 nan 0.000 0.448 215 I N 0.614 121.114 120.570 -0.118 0.000 3.291 215 I HA -0.088 4.083 4.170 0.001 0.000 0.279 215 I C 2.148 178.313 176.117 0.080 0.000 1.294 215 I CA 0.400 61.686 61.300 -0.024 0.000 1.428 215 I CB -0.433 37.536 38.000 -0.051 0.000 1.070 215 I HN -0.111 nan 8.210 nan 0.000 0.478 216 V N 0.250 120.190 119.914 0.042 0.000 2.436 216 V HA -0.058 4.063 4.120 0.001 0.000 0.240 216 V C 2.401 178.499 176.094 0.006 0.000 1.040 216 V CA 0.897 63.213 62.300 0.027 0.000 1.052 216 V CB -0.332 31.507 31.823 0.026 0.000 0.707 216 V HN 0.178 nan 8.190 nan 0.000 0.469 217 K N -0.230 120.172 120.400 0.004 0.000 2.281 217 K HA -0.159 4.162 4.320 0.001 0.000 0.203 217 K C 1.904 178.487 176.600 -0.029 0.000 1.046 217 K CA 1.479 57.749 56.287 -0.029 0.000 0.938 217 K CB -0.407 32.058 32.500 -0.059 0.000 0.737 217 K HN 0.534 nan 8.250 nan 0.000 0.458 218 F N 0.255 120.128 119.950 -0.128 0.000 2.274 218 F HA 0.067 4.595 4.527 0.001 0.000 0.288 218 F C 1.769 177.553 175.800 -0.026 0.000 1.069 218 F CA 0.577 58.516 58.000 -0.103 0.000 1.343 218 F CB -0.354 38.639 39.000 -0.012 0.000 1.089 218 F HN -0.171 nan 8.300 nan 0.000 0.517 219 L N 0.174 121.147 121.223 -0.417 0.000 2.201 219 L HA -0.099 4.242 4.340 0.001 0.000 0.212 219 L C 2.633 179.345 176.870 -0.263 0.000 1.105 219 L CA 0.542 55.095 54.840 -0.478 0.000 0.775 219 L CB -0.467 41.473 42.059 -0.198 0.000 0.913 219 L HN 0.061 nan 8.230 nan 0.000 0.440 220 R N -0.040 120.370 120.500 -0.149 0.000 2.060 220 R HA -0.086 4.255 4.340 0.001 0.000 0.225 220 R C 2.451 178.701 176.300 -0.085 0.000 1.155 220 R CA 1.656 57.714 56.100 -0.070 0.000 0.930 220 R CB -1.118 29.162 30.300 -0.033 0.000 0.829 220 R HN 0.379 nan 8.270 nan 0.000 0.433 221 S N 0.827 116.471 115.700 -0.093 0.000 2.520 221 S HA -0.125 4.345 4.470 0.001 0.000 0.249 221 S C 1.693 176.245 174.600 -0.079 0.000 0.983 221 S CA 0.962 59.120 58.200 -0.069 0.000 0.958 221 S CB -0.400 62.770 63.200 -0.050 0.000 0.750 221 S HN 0.403 nan 8.310 nan 0.000 0.527 222 I N -0.424 120.051 120.570 -0.159 0.000 3.956 222 I HA 0.417 4.588 4.170 0.001 0.000 0.333 222 I C 0.042 176.198 176.117 0.065 0.000 1.302 222 I CA -0.078 61.156 61.300 -0.111 0.000 1.122 222 I CB 0.225 37.990 38.000 -0.392 0.000 1.013 222 I HN 0.300 nan 8.210 nan 0.000 0.405 223 I N 0.000 120.592 120.570 0.036 0.000 2.984 223 I HA 0.000 4.171 4.170 0.001 0.000 0.288 223 I CA 0.000 61.378 61.300 0.130 0.000 1.566 223 I CB 0.000 38.094 38.000 0.157 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494