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 2rit_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVGXXXXW QDVSMRRMEM ISDFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.797 175.800 -0.006 0.000 0.967 62 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 62 F CB 0.000 39.001 39.000 0.001 0.000 1.145 63 M N 7.075 126.172 119.600 -0.839 0.000 2.134 63 M HA 0.461 4.919 4.480 -0.038 0.000 0.310 63 M C -0.884 174.896 176.300 -0.866 0.000 0.966 63 M CA -0.920 54.013 55.300 -0.613 0.000 0.922 63 M CB 1.374 33.765 32.600 -0.348 0.000 1.537 63 M HN 0.559 nan 8.290 nan 0.000 0.424 64 V N 2.401 121.991 119.914 -0.540 0.000 3.237 64 V HA 0.426 4.523 4.120 -0.038 0.000 0.305 64 V C 0.629 176.605 176.094 -0.197 0.000 1.096 64 V CA -0.539 61.572 62.300 -0.314 0.000 1.130 64 V CB 0.273 32.051 31.823 -0.075 0.000 1.048 64 V HN 0.854 nan 8.190 nan 0.000 0.484 65 S N 2.368 118.007 115.700 -0.100 0.000 2.562 65 S HA 0.397 4.845 4.470 -0.038 0.000 0.281 65 S C 0.029 174.607 174.600 -0.038 0.000 1.333 65 S CA -0.422 57.744 58.200 -0.058 0.000 1.052 65 S CB 0.152 63.343 63.200 -0.015 0.000 0.884 65 S HN 0.601 nan 8.310 nan 0.000 0.506 66 L N 4.279 125.487 121.223 -0.026 0.000 2.467 66 L HA 0.244 4.561 4.340 -0.038 0.000 0.270 66 L C -1.400 175.479 176.870 0.015 0.000 1.205 66 L CA -1.424 53.415 54.840 -0.001 0.000 0.828 66 L CB -0.267 41.801 42.059 0.016 0.000 1.101 66 L HN 0.465 nan 8.230 nan 0.000 0.479 67 P HA 0.090 nan 4.420 nan 0.000 0.274 67 P C -0.820 176.502 177.300 0.037 0.000 1.256 67 P CA -0.788 62.328 63.100 0.026 0.000 0.795 67 P CB 0.499 32.215 31.700 0.027 0.000 1.038 68 R N 1.349 121.865 120.500 0.027 0.000 2.537 68 R HA 0.169 4.486 4.340 -0.038 0.000 0.281 68 R C -0.542 175.781 176.300 0.039 0.000 0.988 68 R CA 0.614 56.726 56.100 0.021 0.000 1.077 68 R CB -0.187 30.114 30.300 0.003 0.000 0.932 68 R HN 0.451 nan 8.270 nan 0.000 0.409 69 M N 4.159 123.788 119.600 0.048 0.000 2.446 69 M HA 0.297 4.754 4.480 -0.038 0.000 0.294 69 M C -1.328 174.941 176.300 -0.052 0.000 1.158 69 M CA -1.089 54.269 55.300 0.096 0.000 0.899 69 M CB 2.687 35.461 32.600 0.289 0.000 1.687 69 M HN 0.273 nan 8.290 nan 0.000 0.455 70 V N 3.707 123.603 119.914 -0.030 0.000 2.347 70 V HA 0.624 4.722 4.120 -0.038 0.000 0.280 70 V C -1.247 174.822 176.094 -0.041 0.000 1.021 70 V CA -0.435 61.777 62.300 -0.147 0.000 0.847 70 V CB 0.708 32.488 31.823 -0.072 0.000 0.990 70 V HN 0.811 nan 8.190 nan 0.000 0.444 71 Y N 3.599 123.899 120.300 0.000 0.000 2.656 71 Y HA 0.830 5.358 4.550 -0.037 0.000 0.334 71 Y C -2.952 172.946 175.900 -0.004 0.000 1.179 71 Y CA -3.326 54.773 58.100 -0.002 0.000 1.050 71 Y CB 0.098 38.559 38.460 0.002 0.000 1.308 71 Y HN 0.428 nan 8.280 nan 0.000 0.456 72 P HA 0.098 nan 4.420 nan 0.000 0.268 72 P C -0.896 176.512 177.300 0.179 0.000 1.204 72 P CA -0.320 62.854 63.100 0.123 0.000 0.768 72 P CB 0.674 32.428 31.700 0.089 0.000 0.842 73 Q N 4.057 123.904 119.800 0.079 0.000 2.300 73 Q HA 0.097 4.415 4.340 -0.038 0.000 0.280 73 Q C -1.879 174.176 176.000 0.092 0.000 1.033 73 Q CA -1.486 54.367 55.803 0.083 0.000 0.903 73 Q CB 0.180 28.934 28.738 0.026 0.000 1.195 73 Q HN 0.317 nan 8.270 nan 0.000 0.386 74 P HA 0.120 nan 4.420 nan 0.000 0.271 74 P C -1.262 176.064 177.300 0.044 0.000 1.216 74 P CA -0.015 63.125 63.100 0.068 0.000 0.776 74 P CB 0.652 32.392 31.700 0.068 0.000 0.881 75 K N 2.519 122.935 120.400 0.028 0.000 2.367 75 K HA 0.185 4.482 4.320 -0.038 0.000 0.263 75 K C 1.216 177.825 176.600 0.015 0.000 1.000 75 K CA -0.849 55.449 56.287 0.019 0.000 0.891 75 K CB 1.487 33.994 32.500 0.011 0.000 1.117 75 K HN 0.068 nan 8.250 nan 0.000 0.443 76 V N 2.645 122.568 119.914 0.016 0.000 2.380 76 V HA -0.230 3.867 4.120 -0.038 0.000 0.251 76 V C 1.626 177.725 176.094 0.009 0.000 1.063 76 V CA 1.729 64.037 62.300 0.014 0.000 1.055 76 V CB -0.346 31.486 31.823 0.014 0.000 0.657 76 V HN 0.575 nan 8.190 nan 0.000 0.455 77 L N -0.427 120.799 121.223 0.006 0.000 2.653 77 L HA 0.191 4.509 4.340 -0.038 0.000 0.231 77 L C 0.095 176.964 176.870 -0.001 0.000 1.153 77 L CA 0.156 54.997 54.840 0.003 0.000 0.933 77 L CB -0.117 41.943 42.059 0.002 0.000 1.175 77 L HN 0.238 nan 8.230 nan 0.000 0.473 78 T N 0.207 114.761 114.554 -0.001 0.000 2.963 78 T HA 0.355 4.683 4.350 -0.038 0.000 0.328 78 T C -2.432 172.264 174.700 -0.007 0.000 1.048 78 T CA -1.206 60.890 62.100 -0.006 0.000 1.033 78 T CB 1.564 70.429 68.868 -0.005 0.000 1.010 78 T HN -0.174 nan 8.240 nan 0.000 0.469 79 P HA 0.205 nan 4.420 nan 0.000 0.269 79 P C 0.545 177.831 177.300 -0.024 0.000 1.209 79 P CA -0.493 62.597 63.100 -0.016 0.000 0.776 79 P CB 0.542 32.228 31.700 -0.023 0.000 0.876 80 C N 1.453 120.739 119.300 -0.024 0.000 2.466 80 C HA 0.024 4.461 4.460 -0.038 0.000 0.278 80 C C 0.995 175.950 174.990 -0.057 0.000 1.288 80 C CA 0.629 59.626 59.018 -0.035 0.000 1.722 80 C CB -0.832 26.893 27.740 -0.026 0.000 2.017 80 C HN 0.469 nan 8.230 nan 0.000 0.488 81 R N 0.588 121.046 120.500 -0.070 0.000 2.532 81 R HA 0.274 4.591 4.340 -0.038 0.000 0.297 81 R C -0.154 176.077 176.300 -0.115 0.000 0.984 81 R CA -0.170 55.858 56.100 -0.121 0.000 0.884 81 R CB 1.085 31.268 30.300 -0.194 0.000 1.182 81 R HN 0.409 nan 8.270 nan 0.000 0.442 82 K N 0.552 120.885 120.400 -0.112 0.000 2.355 82 K HA 0.005 4.302 4.320 -0.038 0.000 0.198 82 K C 0.455 176.991 176.600 -0.107 0.000 1.039 82 K CA 0.360 56.593 56.287 -0.088 0.000 1.075 82 K CB 0.655 33.117 32.500 -0.062 0.000 0.870 82 K HN 0.487 nan 8.250 nan 0.000 0.540 83 D N 0.652 120.956 120.400 -0.159 0.000 2.354 83 D HA -0.040 4.578 4.640 -0.038 0.000 0.209 83 D C 0.730 176.896 176.300 -0.223 0.000 1.015 83 D CA 0.182 54.083 54.000 -0.165 0.000 0.867 83 D CB 0.111 40.809 40.800 -0.170 0.000 0.933 83 D HN 0.008 nan 8.370 nan 0.000 0.520 84 V N -2.528 117.194 119.914 -0.321 0.000 3.078 84 V HA 0.506 4.603 4.120 -0.038 0.000 0.311 84 V C -0.701 175.274 176.094 -0.198 0.000 1.138 84 V CA -1.554 60.511 62.300 -0.393 0.000 1.007 84 V CB 2.052 33.192 31.823 -1.137 0.000 1.045 84 V HN -0.032 nan 8.190 nan 0.000 0.432 85 L N 3.256 124.480 121.223 0.000 0.000 2.418 85 L HA 0.493 4.811 4.340 -0.038 0.000 0.274 85 L C 0.911 177.910 176.870 0.216 0.000 1.135 85 L CA 0.865 55.775 54.840 0.116 0.000 0.870 85 L CB 1.455 43.636 42.059 0.204 0.000 1.154 85 L HN 0.896 nan 8.230 nan 0.000 0.462 86 V N 3.462 123.461 119.914 0.142 0.000 3.528 86 V HA 0.407 4.504 4.120 -0.038 0.000 0.294 86 V C 0.155 176.325 176.094 0.127 0.000 1.404 86 V CA 0.097 62.524 62.300 0.211 0.000 1.065 86 V CB 0.384 32.295 31.823 0.146 0.000 0.904 86 V HN 0.460 nan 8.190 nan 0.000 0.435 87 V N 1.372 121.328 119.914 0.069 0.000 2.808 87 V HA 0.667 4.764 4.120 -0.038 0.000 0.308 87 V C 0.224 176.274 176.094 -0.073 0.000 1.099 87 V CA 0.456 62.750 62.300 -0.011 0.000 0.920 87 V CB 2.511 34.327 31.823 -0.011 0.000 1.014 87 V HN 0.673 nan 8.190 nan 0.000 0.425 88 T N 3.669 118.073 114.554 -0.250 0.000 2.816 88 T HA 0.441 4.769 4.350 -0.038 0.000 0.282 88 T C -2.007 172.435 174.700 -0.431 0.000 0.993 88 T CA -1.424 60.386 62.100 -0.484 0.000 0.994 88 T CB 1.298 69.367 68.868 -1.333 0.000 1.025 88 T HN 0.514 nan 8.240 nan 0.000 0.529 89 P HA 0.076 nan 4.420 nan 0.000 0.231 89 P C 0.321 177.678 177.300 0.095 0.000 1.158 89 P CA 0.550 63.624 63.100 -0.044 0.000 0.763 89 P CB -0.270 31.484 31.700 0.089 0.000 0.805 90 W N -1.689 119.671 121.300 0.100 0.000 3.194 90 W HA 0.517 5.152 4.660 -0.042 0.000 0.408 90 W C -0.224 176.347 176.519 0.086 0.000 1.072 90 W CA -0.572 56.822 57.345 0.082 0.000 1.953 90 W CB -0.895 28.612 29.460 0.078 0.000 1.091 90 W HN -0.326 nan 8.180 nan 0.000 0.699 91 L N 0.457 121.628 121.223 -0.087 0.000 3.898 91 L HA -0.240 4.078 4.340 -0.038 0.000 0.407 91 L C 0.559 177.414 176.870 -0.025 0.000 1.207 91 L CA 0.527 55.349 54.840 -0.030 0.000 0.931 91 L CB -2.163 39.929 42.059 0.055 0.000 2.014 91 L HN 0.391 nan 8.230 nan 0.000 0.858 92 A N -0.252 122.465 122.820 -0.172 0.000 2.290 92 A HA 0.750 5.048 4.320 -0.038 0.000 0.310 92 A C -2.129 175.412 177.584 -0.070 0.000 1.202 92 A CA -1.372 50.640 52.037 -0.042 0.000 0.837 92 A CB 0.522 19.564 19.000 0.069 0.000 1.139 92 A HN 0.004 nan 8.150 nan 0.000 0.509 93 P HA 0.188 nan 4.420 nan 0.000 0.268 93 P C -0.724 176.557 177.300 -0.031 0.000 1.205 93 P CA 0.376 63.473 63.100 -0.005 0.000 0.771 93 P CB 0.403 32.105 31.700 0.004 0.000 0.858 94 I N 2.406 122.977 120.570 0.002 0.000 2.339 94 I HA 0.190 4.337 4.170 -0.038 0.000 0.290 94 I C -0.158 175.928 176.117 -0.052 0.000 0.994 94 I CA -1.004 60.259 61.300 -0.062 0.000 1.191 94 I CB 1.470 39.485 38.000 0.026 0.000 1.343 94 I HN -0.043 nan 8.210 nan 0.000 0.458 95 V N 6.370 126.138 119.914 -0.243 0.000 2.368 95 V HA 0.200 4.297 4.120 -0.038 0.000 0.266 95 V C -0.696 175.351 176.094 -0.080 0.000 1.045 95 V CA -0.233 61.997 62.300 -0.116 0.000 0.899 95 V CB -0.156 31.478 31.823 -0.314 0.000 1.006 95 V HN 0.583 nan 8.190 nan 0.000 0.470 96 W N 1.950 123.370 121.300 0.200 0.000 2.864 96 W HA 0.579 5.208 4.660 -0.052 0.000 0.343 96 W C 0.138 176.756 176.519 0.165 0.000 1.109 96 W CA -0.973 56.469 57.345 0.161 0.000 1.192 96 W CB 1.152 30.642 29.460 0.050 0.000 1.426 96 W HN 0.416 nan 8.180 nan 0.000 0.529 97 E N 0.681 121.076 120.200 0.325 0.000 2.465 97 E HA 0.349 4.676 4.350 -0.038 0.000 0.260 97 E C 1.054 177.624 176.600 -0.049 0.000 0.980 97 E CA 2.110 58.527 56.400 0.028 0.000 0.927 97 E CB 0.402 30.111 29.700 0.015 0.000 0.934 97 E HN 0.674 nan 8.360 nan 0.000 0.459 98 G N 2.731 111.375 108.800 -0.259 0.000 2.232 98 G HA2 -0.325 3.612 3.960 -0.038 0.000 0.226 98 G HA3 -0.325 3.612 3.960 -0.038 0.000 0.226 98 G C 1.010 175.824 174.900 -0.143 0.000 0.996 98 G CA 0.726 45.716 45.100 -0.184 0.000 0.626 98 G HN 0.815 nan 8.290 nan 0.000 0.509 99 T N -1.069 113.444 114.554 -0.068 0.000 3.081 99 T HA 0.531 4.859 4.350 -0.038 0.000 0.255 99 T C 0.698 175.466 174.700 0.113 0.000 1.113 99 T CA 1.022 63.166 62.100 0.075 0.000 1.082 99 T CB -0.215 68.790 68.868 0.229 0.000 0.939 99 T HN 1.365 nan 8.240 nan 0.000 0.506 100 F N -0.005 119.947 119.950 0.004 0.000 2.576 100 F HA 0.665 5.168 4.527 -0.040 0.000 0.313 100 F C -0.806 174.960 175.800 -0.057 0.000 1.078 100 F CA -2.057 55.927 58.000 -0.027 0.000 0.921 100 F CB 1.123 40.111 39.000 -0.022 0.000 1.232 100 F HN -0.104 nan 8.300 nan 0.000 0.459 101 N N 2.942 121.691 118.700 0.081 0.000 2.462 101 N HA 0.273 4.990 4.740 -0.038 0.000 0.242 101 N C 0.534 176.104 175.510 0.101 0.000 1.010 101 N CA -0.541 52.495 53.050 -0.023 0.000 0.939 101 N CB 0.952 39.333 38.487 -0.176 0.000 1.127 101 N HN 0.836 nan 8.380 nan 0.000 0.509 102 I N 3.376 124.038 120.570 0.153 0.000 2.614 102 I HA -0.139 4.008 4.170 -0.038 0.000 0.258 102 I C 1.124 177.293 176.117 0.087 0.000 1.189 102 I CA 1.215 62.624 61.300 0.182 0.000 1.462 102 I CB -0.122 37.953 38.000 0.125 0.000 1.092 102 I HN 0.666 nan 8.210 nan 0.000 0.442 103 D N 0.390 120.810 120.400 0.033 0.000 2.117 103 D HA -0.137 4.481 4.640 -0.038 0.000 0.198 103 D C 2.318 178.630 176.300 0.021 0.000 0.982 103 D CA 1.560 55.577 54.000 0.029 0.000 0.828 103 D CB -0.132 40.680 40.800 0.020 0.000 0.967 103 D HN 0.381 nan 8.370 nan 0.000 0.464 104 I N 0.695 121.241 120.570 -0.039 0.000 2.202 104 I HA -0.224 3.923 4.170 -0.038 0.000 0.242 104 I C 2.459 178.595 176.117 0.031 0.000 1.091 104 I CA 0.720 61.992 61.300 -0.047 0.000 1.368 104 I CB -0.196 37.712 38.000 -0.154 0.000 1.058 104 I HN -0.051 nan 8.210 nan 0.000 0.410 105 L N 0.364 121.631 121.223 0.073 0.000 2.056 105 L HA -0.197 4.120 4.340 -0.038 0.000 0.207 105 L C 2.342 179.361 176.870 0.248 0.000 1.078 105 L CA 1.142 56.080 54.840 0.163 0.000 0.749 105 L CB -0.777 41.351 42.059 0.115 0.000 0.901 105 L HN 0.303 nan 8.230 nan 0.000 0.433 106 N N -0.149 118.663 118.700 0.188 0.000 2.104 106 N HA -0.184 4.533 4.740 -0.038 0.000 0.190 106 N C 1.792 177.437 175.510 0.225 0.000 1.024 106 N CA 1.107 54.312 53.050 0.259 0.000 0.853 106 N CB -0.139 38.462 38.487 0.189 0.000 1.008 106 N HN 0.318 nan 8.380 nan 0.000 0.424 107 E N 1.215 121.490 120.200 0.124 0.000 2.058 107 E HA -0.171 4.156 4.350 -0.038 0.000 0.194 107 E C 1.941 178.578 176.600 0.062 0.000 0.997 107 E CA 0.955 57.400 56.400 0.075 0.000 0.801 107 E CB -0.207 29.520 29.700 0.045 0.000 0.746 107 E HN 0.531 nan 8.360 nan 0.000 0.450 108 Q N -0.647 119.176 119.800 0.038 0.000 2.084 108 Q HA -0.134 4.183 4.340 -0.038 0.000 0.202 108 Q C 2.097 178.012 176.000 -0.142 0.000 0.978 108 Q CA 1.366 57.111 55.803 -0.097 0.000 0.844 108 Q CB -0.191 28.427 28.738 -0.199 0.000 0.898 108 Q HN 0.244 nan 8.270 nan 0.000 0.426 109 F N -0.106 119.865 119.950 0.035 0.000 2.293 109 F HA -0.031 4.473 4.527 -0.037 0.000 0.297 109 F C 2.360 178.243 175.800 0.139 0.000 1.089 109 F CA 0.484 58.515 58.000 0.052 0.000 1.377 109 F CB 0.162 39.117 39.000 -0.075 0.000 1.051 109 F HN -0.092 nan 8.300 nan 0.000 0.511 110 R N 0.411 121.102 120.500 0.318 0.000 2.115 110 R HA -0.019 4.298 4.340 -0.038 0.000 0.230 110 R C 2.157 178.511 176.300 0.090 0.000 1.111 110 R CA 0.848 57.049 56.100 0.169 0.000 0.976 110 R CB -1.053 29.271 30.300 0.041 0.000 0.870 110 R HN 0.343 nan 8.270 nan 0.000 0.445 111 L N 0.874 122.130 121.223 0.055 0.000 2.265 111 L HA -0.131 4.187 4.340 -0.038 0.000 0.215 111 L C 1.876 178.754 176.870 0.013 0.000 1.117 111 L CA 1.023 55.871 54.840 0.013 0.000 0.782 111 L CB -0.186 41.858 42.059 -0.025 0.000 0.914 111 L HN 0.067 nan 8.230 nan 0.000 0.441 112 Q N -0.324 119.493 119.800 0.029 0.000 2.360 112 Q HA 0.001 4.318 4.340 -0.038 0.000 0.202 112 Q C 0.053 176.108 176.000 0.091 0.000 0.915 112 Q CA -0.049 55.780 55.803 0.043 0.000 0.943 112 Q CB -0.023 28.728 28.738 0.022 0.000 1.064 112 Q HN 0.481 nan 8.270 nan 0.000 0.511 113 N N 1.553 120.315 118.700 0.104 0.000 2.705 113 N HA -0.138 4.579 4.740 -0.038 0.000 0.255 113 N C -1.009 174.590 175.510 0.147 0.000 1.008 113 N CA 0.022 53.137 53.050 0.109 0.000 0.742 113 N CB -0.272 38.259 38.487 0.074 0.000 0.906 113 N HN 0.079 nan 8.380 nan 0.000 0.541 114 T N 1.453 116.140 114.554 0.221 0.000 2.888 114 T HA 0.130 4.457 4.350 -0.038 0.000 0.301 114 T C 0.318 175.137 174.700 0.197 0.000 1.001 114 T CA 0.297 62.552 62.100 0.259 0.000 1.147 114 T CB 1.144 70.232 68.868 0.367 0.000 0.931 114 T HN 0.132 nan 8.240 nan 0.000 0.541 115 T N 4.096 118.759 114.554 0.182 0.000 2.779 115 T HA 0.552 4.879 4.350 -0.038 0.000 0.280 115 T C -0.168 174.631 174.700 0.165 0.000 0.987 115 T CA -0.541 61.645 62.100 0.143 0.000 0.966 115 T CB 0.572 69.521 68.868 0.135 0.000 0.933 115 T HN 0.302 nan 8.240 nan 0.000 0.442 116 I N 2.566 123.201 120.570 0.108 0.000 2.354 116 I HA 0.523 4.670 4.170 -0.038 0.000 0.292 116 I C 0.884 177.087 176.117 0.143 0.000 0.989 116 I CA -0.300 61.074 61.300 0.123 0.000 1.188 116 I CB 1.516 39.514 38.000 -0.003 0.000 1.342 116 I HN 0.715 nan 8.210 nan 0.000 0.457 117 G N 5.843 114.742 108.800 0.165 0.000 2.356 117 G HA2 0.587 4.525 3.960 -0.038 0.000 0.298 117 G HA3 0.587 4.525 3.960 -0.038 0.000 0.298 117 G C -1.289 173.699 174.900 0.147 0.000 1.145 117 G CA -0.356 44.860 45.100 0.193 0.000 0.850 117 G HN 0.453 nan 8.290 nan 0.000 0.487 118 L N 2.610 123.921 121.223 0.146 0.000 2.343 118 L HA 0.624 4.941 4.340 -0.038 0.000 0.278 118 L C 0.510 177.504 176.870 0.205 0.000 0.996 118 L CA -0.517 54.377 54.840 0.090 0.000 0.831 118 L CB 1.834 43.845 42.059 -0.080 0.000 1.232 118 L HN 0.618 nan 8.230 nan 0.000 0.413 119 T N 2.132 116.772 114.554 0.144 0.000 2.829 119 T HA 0.746 5.073 4.350 -0.038 0.000 0.282 119 T C -0.663 174.146 174.700 0.182 0.000 0.990 119 T CA -0.742 61.507 62.100 0.249 0.000 1.028 119 T CB 1.622 70.647 68.868 0.262 0.000 0.951 119 T HN 0.559 nan 8.240 nan 0.000 0.460 120 V N 3.768 123.789 119.914 0.180 0.000 2.777 120 V HA 0.628 4.725 4.120 -0.038 0.000 0.306 120 V C -1.890 174.234 176.094 0.050 0.000 1.112 120 V CA -1.113 61.217 62.300 0.050 0.000 0.917 120 V CB 1.627 33.297 31.823 -0.255 0.000 1.018 120 V HN 0.914 nan 8.190 nan 0.000 0.426 121 F N 4.992 124.933 119.950 -0.015 0.000 2.408 121 F HA 0.810 5.315 4.527 -0.037 0.000 0.344 121 F C 0.633 176.401 175.800 -0.053 0.000 1.112 121 F CA -0.170 57.838 58.000 0.014 0.000 1.096 121 F CB 2.006 40.972 39.000 -0.057 0.000 1.129 121 F HN 0.653 nan 8.300 nan 0.000 0.486 122 A N 5.728 128.623 122.820 0.125 0.000 2.605 122 A HA 0.698 4.996 4.320 -0.038 0.000 0.293 122 A C -1.117 176.565 177.584 0.164 0.000 1.216 122 A CA -0.461 51.653 52.037 0.128 0.000 0.742 122 A CB 0.014 19.062 19.000 0.081 0.000 1.170 122 A HN 0.503 nan 8.150 nan 0.000 0.443 123 I N 1.855 122.552 120.570 0.212 0.000 2.493 123 I HA 0.420 4.568 4.170 -0.038 0.000 0.298 123 I C 0.825 177.083 176.117 0.236 0.000 0.998 123 I CA -0.358 61.057 61.300 0.192 0.000 1.137 123 I CB 1.284 39.382 38.000 0.163 0.000 1.310 123 I HN 0.915 nan 8.210 nan 0.000 0.445 124 K N 3.137 123.628 120.400 0.151 0.000 1.779 124 K HA -0.268 4.029 4.320 -0.038 0.000 0.128 124 K C 1.207 177.870 176.600 0.105 0.000 1.288 124 K CA 1.570 57.926 56.287 0.116 0.000 0.398 124 K CB -0.685 31.886 32.500 0.118 0.000 0.609 124 K HN 0.520 nan 8.250 nan 0.000 0.874 125 K N 0.400 120.832 120.400 0.053 0.000 2.280 125 K HA -0.121 4.177 4.320 -0.038 0.000 0.202 125 K C 2.079 178.668 176.600 -0.018 0.000 1.047 125 K CA 1.731 57.991 56.287 -0.044 0.000 0.942 125 K CB -0.230 32.185 32.500 -0.141 0.000 0.739 125 K HN 0.365 nan 8.250 nan 0.000 0.457 126 Y N 1.128 121.535 120.300 0.178 0.000 2.574 126 Y HA -0.155 4.372 4.550 -0.038 0.000 0.294 126 Y C 2.233 178.289 175.900 0.259 0.000 1.142 126 Y CA 0.565 58.857 58.100 0.320 0.000 1.314 126 Y CB -0.662 37.909 38.460 0.184 0.000 0.991 126 Y HN -0.101 nan 8.280 nan 0.000 0.555 127 V N -2.463 117.590 119.914 0.231 0.000 2.594 127 V HA -0.237 3.861 4.120 -0.038 0.000 0.253 127 V C 2.247 178.389 176.094 0.080 0.000 1.069 127 V CA 1.512 63.893 62.300 0.134 0.000 1.082 127 V CB -1.347 30.518 31.823 0.071 0.000 0.680 127 V HN 0.293 nan 8.190 nan 0.000 0.469 128 A N -0.238 122.580 122.820 -0.003 0.000 2.125 128 A HA 0.020 4.318 4.320 -0.038 0.000 0.219 128 A C 1.826 179.292 177.584 -0.196 0.000 1.156 128 A CA 1.713 53.653 52.037 -0.161 0.000 0.671 128 A CB -0.888 17.917 19.000 -0.325 0.000 0.794 128 A HN 0.627 nan 8.150 nan 0.000 0.459 129 F N -0.844 119.136 119.950 0.051 0.000 2.789 129 F HA 0.183 4.688 4.527 -0.036 0.000 0.300 129 F C 1.743 177.608 175.800 0.108 0.000 1.132 129 F CA 0.163 58.212 58.000 0.082 0.000 1.404 129 F CB -0.101 38.965 39.000 0.110 0.000 1.114 129 F HN 0.097 nan 8.300 nan 0.000 0.584 130 L N 0.040 121.392 121.223 0.216 0.000 2.093 130 L HA -0.214 4.104 4.340 -0.038 0.000 0.208 130 L C 2.548 179.526 176.870 0.181 0.000 1.085 130 L CA 1.401 56.346 54.840 0.174 0.000 0.755 130 L CB -0.436 41.671 42.059 0.080 0.000 0.904 130 L HN 0.072 nan 8.230 nan 0.000 0.435 131 K N 0.188 120.656 120.400 0.113 0.000 2.002 131 K HA -0.234 4.064 4.320 -0.038 0.000 0.209 131 K C 2.126 178.791 176.600 0.109 0.000 1.048 131 K CA 1.480 57.812 56.287 0.075 0.000 0.930 131 K CB -0.132 32.388 32.500 0.034 0.000 0.714 131 K HN 0.057 nan 8.250 nan 0.000 0.438 132 L N 0.645 121.955 121.223 0.145 0.000 2.093 132 L HA -0.084 4.233 4.340 -0.038 0.000 0.208 132 L C 1.991 178.994 176.870 0.222 0.000 1.085 132 L CA 1.470 56.407 54.840 0.161 0.000 0.755 132 L CB -0.620 41.538 42.059 0.166 0.000 0.904 132 L HN 0.237 nan 8.230 nan 0.000 0.435 133 F N -0.352 119.689 119.950 0.152 0.000 2.069 133 F HA -0.248 4.255 4.527 -0.039 0.000 0.298 133 F C 2.011 177.910 175.800 0.165 0.000 1.113 133 F CA 2.039 60.158 58.000 0.197 0.000 1.214 133 F CB -0.243 38.857 39.000 0.166 0.000 0.978 133 F HN 0.045 nan 8.300 nan 0.000 0.474 134 L N -0.117 121.207 121.223 0.169 0.000 2.109 134 L HA -0.135 4.182 4.340 -0.038 0.000 0.207 134 L C 2.369 179.172 176.870 -0.112 0.000 1.086 134 L CA 1.377 56.158 54.840 -0.099 0.000 0.760 134 L CB -0.741 41.231 42.059 -0.146 0.000 0.910 134 L HN 0.151 nan 8.230 nan 0.000 0.437 135 E N -0.219 119.970 120.200 -0.019 0.000 2.077 135 E HA -0.206 4.121 4.350 -0.038 0.000 0.193 135 E C 2.164 178.763 176.600 -0.002 0.000 0.989 135 E CA 1.909 58.302 56.400 -0.011 0.000 0.800 135 E CB -0.100 29.612 29.700 0.021 0.000 0.746 135 E HN 0.579 nan 8.360 nan 0.000 0.452 136 T N -1.112 113.476 114.554 0.057 0.000 2.951 136 T HA 0.064 4.392 4.350 -0.038 0.000 0.268 136 T C 2.058 176.789 174.700 0.052 0.000 1.073 136 T CA 0.772 62.962 62.100 0.150 0.000 1.134 136 T CB -0.058 68.993 68.868 0.305 0.000 0.884 136 T HN 0.133 nan 8.240 nan 0.000 0.479 137 A N 1.886 124.613 122.820 -0.155 0.000 1.933 137 A HA -0.074 4.223 4.320 -0.038 0.000 0.218 137 A C 2.434 179.882 177.584 -0.226 0.000 1.175 137 A CA 1.292 52.990 52.037 -0.566 0.000 0.628 137 A CB -0.526 18.141 19.000 -0.554 0.000 0.814 137 A HN 0.424 nan 8.150 nan 0.000 0.444 138 E N -0.222 119.924 120.200 -0.090 0.000 2.153 138 E HA -0.179 4.148 4.350 -0.038 0.000 0.194 138 E C 1.904 178.434 176.600 -0.117 0.000 0.988 138 E CA 1.335 57.711 56.400 -0.040 0.000 0.811 138 E CB -0.183 29.503 29.700 -0.023 0.000 0.746 138 E HN 0.754 nan 8.360 nan 0.000 0.466 139 K N -0.508 119.775 120.400 -0.195 0.000 2.167 139 K HA -0.082 4.216 4.320 -0.038 0.000 0.203 139 K C 1.361 177.655 176.600 -0.510 0.000 1.052 139 K CA 0.919 56.977 56.287 -0.382 0.000 0.956 139 K CB 0.261 32.435 32.500 -0.544 0.000 0.735 139 K HN 0.140 nan 8.250 nan 0.000 0.451 140 H N -2.327 116.679 119.070 -0.107 0.000 3.457 140 H HA 0.071 4.606 4.556 -0.036 0.000 0.255 140 H C -0.790 174.385 175.328 -0.255 0.000 1.082 140 H CA -0.258 55.721 56.048 -0.115 0.000 1.189 140 H CB 0.429 30.196 29.762 0.008 0.000 1.511 140 H HN 0.017 nan 8.280 nan 0.000 0.527 141 F N 3.412 123.079 119.950 -0.472 0.000 2.361 141 F HA 0.284 4.788 4.527 -0.039 0.000 0.364 141 F C 0.636 176.225 175.800 -0.352 0.000 1.120 141 F CA -0.670 56.989 58.000 -0.568 0.000 1.102 141 F CB 0.445 38.884 39.000 -0.935 0.000 1.183 141 F HN -0.054 nan 8.300 nan 0.000 0.476 142 M N 4.667 123.782 119.600 -0.808 0.000 2.576 142 M HA -0.182 4.276 4.480 -0.038 0.000 0.200 142 M C -0.513 175.667 176.300 -0.200 0.000 0.487 142 M CA 0.320 55.252 55.300 -0.613 0.000 0.553 142 M CB -2.886 29.189 32.600 -0.876 0.000 2.042 142 M HN 0.178 nan 8.290 nan 0.000 0.758 143 V N 0.492 120.320 119.914 -0.144 0.000 2.599 143 V HA 0.371 4.469 4.120 -0.038 0.000 0.300 143 V C 1.710 177.777 176.094 -0.045 0.000 1.034 143 V CA 1.614 63.871 62.300 -0.072 0.000 1.115 143 V CB 0.771 32.559 31.823 -0.059 0.000 0.934 143 V HN 0.932 nan 8.190 nan 0.000 0.485 144 G N 3.709 112.448 108.800 -0.101 0.000 2.254 144 G HA2 -0.182 3.755 3.960 -0.038 0.000 0.225 144 G HA3 -0.182 3.755 3.960 -0.038 0.000 0.225 144 G C -0.028 174.654 174.900 -0.363 0.000 1.003 144 G CA 0.148 45.117 45.100 -0.218 0.000 0.622 144 G HN 0.785 nan 8.290 nan 0.000 0.507 145 H N 0.118 119.129 119.070 -0.099 0.000 2.615 145 H HA 0.746 5.280 4.556 -0.037 0.000 0.346 145 H C 0.640 175.915 175.328 -0.089 0.000 1.200 145 H CA -0.707 55.286 56.048 -0.091 0.000 1.264 145 H CB 0.692 30.367 29.762 -0.145 0.000 1.699 145 H HN 0.196 nan 8.280 nan 0.000 0.567 146 R N 0.924 121.466 120.500 0.071 0.000 2.389 146 R HA 0.361 4.678 4.340 -0.038 0.000 0.295 146 R C -1.027 175.269 176.300 -0.007 0.000 1.075 146 R CA -0.298 55.812 56.100 0.017 0.000 1.005 146 R CB 0.584 30.908 30.300 0.040 0.000 0.987 146 R HN 0.193 nan 8.270 nan 0.000 0.452 147 V N 2.903 122.774 119.914 -0.072 0.000 2.709 147 V HA 0.213 4.310 4.120 -0.038 0.000 0.308 147 V C -0.846 175.134 176.094 -0.190 0.000 1.062 147 V CA -0.775 61.441 62.300 -0.140 0.000 0.901 147 V CB 1.849 33.517 31.823 -0.259 0.000 1.003 147 V HN 0.783 nan 8.190 nan 0.000 0.425 148 H N 3.644 122.553 119.070 -0.268 0.000 2.708 148 H HA 0.542 5.075 4.556 -0.038 0.000 0.320 148 H C -1.373 173.670 175.328 -0.474 0.000 0.991 148 H CA -0.568 55.265 56.048 -0.359 0.000 1.243 148 H CB 0.887 30.469 29.762 -0.300 0.000 1.446 148 H HN 0.628 nan 8.280 nan 0.000 0.502 149 Y N 3.892 124.162 120.300 -0.050 0.000 2.319 149 Y HA 0.134 4.661 4.550 -0.038 0.000 0.328 149 Y C -0.620 175.134 175.900 -0.243 0.000 1.133 149 Y CA -0.317 57.740 58.100 -0.071 0.000 1.265 149 Y CB 0.645 39.097 38.460 -0.012 0.000 1.218 149 Y HN 0.570 nan 8.280 nan 0.000 0.508 150 Y N 1.669 122.069 120.300 0.167 0.000 2.376 150 Y HA 0.458 4.985 4.550 -0.038 0.000 0.326 150 Y C -0.692 175.087 175.900 -0.202 0.000 0.970 150 Y CA -1.085 56.972 58.100 -0.072 0.000 1.248 150 Y CB 1.156 39.582 38.460 -0.057 0.000 1.117 150 Y HN 0.244 nan 8.280 nan 0.000 0.476 151 V N 5.321 125.141 119.914 -0.157 0.000 2.333 151 V HA 0.254 4.352 4.120 -0.038 0.000 0.274 151 V C -0.469 175.402 176.094 -0.372 0.000 1.028 151 V CA -0.762 61.428 62.300 -0.183 0.000 0.851 151 V CB -0.142 31.620 31.823 -0.101 0.000 1.000 151 V HN 0.487 nan 8.190 nan 0.000 0.456 152 F N 3.347 123.085 119.950 -0.354 0.000 2.411 152 F HA 0.610 5.114 4.527 -0.037 0.000 0.355 152 F C 0.656 176.296 175.800 -0.266 0.000 1.117 152 F CA 0.111 57.833 58.000 -0.464 0.000 1.139 152 F CB 1.660 39.947 39.000 -1.188 0.000 1.120 152 F HN 0.444 nan 8.300 nan 0.000 0.493 153 T N 1.282 115.840 114.554 0.006 0.000 2.889 153 T HA 0.197 4.524 4.350 -0.038 0.000 0.315 153 T C -0.009 174.715 174.700 0.041 0.000 1.291 153 T CA -0.770 61.352 62.100 0.037 0.000 1.028 153 T CB 1.132 70.006 68.868 0.011 0.000 1.235 153 T HN 0.617 nan 8.240 nan 0.000 0.491 154 D N 1.875 122.308 120.400 0.056 0.000 2.340 154 D HA 0.064 4.681 4.640 -0.038 0.000 0.220 154 D C 0.302 176.618 176.300 0.026 0.000 1.039 154 D CA 0.355 54.379 54.000 0.040 0.000 0.866 154 D CB 0.232 41.062 40.800 0.051 0.000 0.913 154 D HN 0.580 nan 8.370 nan 0.000 0.523 155 Q N 0.211 120.025 119.800 0.024 0.000 3.122 155 Q HA 0.267 4.584 4.340 -0.038 0.000 0.282 155 Q C -2.190 173.812 176.000 0.003 0.000 0.947 155 Q CA -1.593 54.219 55.803 0.014 0.000 0.812 155 Q CB 2.046 30.796 28.738 0.020 0.000 1.333 155 Q HN -0.044 nan 8.270 nan 0.000 0.430 156 P HA -0.243 nan 4.420 nan 0.000 0.217 156 P C 0.944 178.236 177.300 -0.013 0.000 1.148 156 P CA 1.373 64.463 63.100 -0.016 0.000 0.828 156 P CB 0.328 32.016 31.700 -0.020 0.000 0.783 157 A N -0.649 122.166 122.820 -0.009 0.000 2.167 157 A HA 0.185 4.482 4.320 -0.038 0.000 0.214 157 A C 2.075 179.654 177.584 -0.008 0.000 1.151 157 A CA 1.262 53.294 52.037 -0.009 0.000 0.735 157 A CB -1.039 17.957 19.000 -0.007 0.000 0.802 157 A HN 0.204 nan 8.150 nan 0.000 0.467 158 A N -0.567 122.251 122.820 -0.004 0.000 2.275 158 A HA 0.430 4.727 4.320 -0.038 0.000 0.212 158 A C 0.664 178.247 177.584 -0.003 0.000 1.201 158 A CA 0.020 52.055 52.037 -0.003 0.000 0.843 158 A CB -0.241 18.762 19.000 0.004 0.000 0.873 158 A HN 0.193 nan 8.150 nan 0.000 0.492 159 V N 3.622 123.532 119.914 -0.007 0.000 2.479 159 V HA 0.143 4.241 4.120 -0.038 0.000 0.281 159 V C -1.780 174.305 176.094 -0.014 0.000 1.031 159 V CA -1.235 61.058 62.300 -0.012 0.000 1.038 159 V CB 0.330 32.139 31.823 -0.024 0.000 0.981 159 V HN 0.407 nan 8.190 nan 0.000 0.478 160 P HA 0.213 nan 4.420 nan 0.000 0.272 160 P C -0.575 176.711 177.300 -0.023 0.000 1.223 160 P CA -0.473 62.619 63.100 -0.014 0.000 0.784 160 P CB 0.690 32.386 31.700 -0.006 0.000 0.923 161 R N 1.337 121.825 120.500 -0.021 0.000 2.308 161 R HA 0.359 4.677 4.340 -0.038 0.000 0.325 161 R C -0.470 175.814 176.300 -0.026 0.000 1.161 161 R CA -0.599 55.486 56.100 -0.024 0.000 1.022 161 R CB 0.295 30.583 30.300 -0.019 0.000 1.091 161 R HN 0.295 nan 8.270 nan 0.000 0.497 162 V N 2.848 122.740 119.914 -0.038 0.000 2.472 162 V HA 0.159 4.257 4.120 -0.038 0.000 0.290 162 V C 0.526 176.599 176.094 -0.035 0.000 1.037 162 V CA -0.530 61.745 62.300 -0.041 0.000 0.908 162 V CB 2.014 33.794 31.823 -0.070 0.000 0.985 162 V HN 0.658 nan 8.190 nan 0.000 0.454 163 T N 6.913 121.452 114.554 -0.025 0.000 2.814 163 T HA 0.485 4.813 4.350 -0.038 0.000 0.297 163 T C -0.172 174.522 174.700 -0.010 0.000 0.956 163 T CA -0.039 62.051 62.100 -0.017 0.000 1.123 163 T CB 0.103 68.963 68.868 -0.015 0.000 0.902 163 T HN 0.329 nan 8.240 nan 0.000 0.528 164 L N 2.428 123.651 121.223 0.001 0.000 2.325 164 L HA 0.612 4.930 4.340 -0.038 0.000 0.278 164 L C 1.256 178.131 176.870 0.009 0.000 1.023 164 L CA -1.205 53.650 54.840 0.026 0.000 0.811 164 L CB 1.219 43.311 42.059 0.055 0.000 1.249 164 L HN 0.715 nan 8.230 nan 0.000 0.431 165 G N 0.349 109.154 108.800 0.010 0.000 2.667 165 G HA2 0.148 4.085 3.960 -0.038 0.000 0.250 165 G HA3 0.148 4.085 3.960 -0.038 0.000 0.250 165 G C 0.027 174.918 174.900 -0.016 0.000 1.212 165 G CA -0.217 44.877 45.100 -0.010 0.000 0.874 165 G HN 0.529 nan 8.290 nan 0.000 0.561 166 T N -0.981 113.558 114.554 -0.024 0.000 2.932 166 T HA 0.394 4.722 4.350 -0.038 0.000 0.312 166 T C 1.609 176.287 174.700 -0.036 0.000 1.071 166 T CA 1.742 63.825 62.100 -0.029 0.000 1.128 166 T CB 0.018 68.869 68.868 -0.028 0.000 0.984 166 T HN 2.037 nan 8.240 nan 0.000 0.549 167 G N 3.678 112.454 108.800 -0.039 0.000 2.148 167 G HA2 -0.219 3.719 3.960 -0.038 0.000 0.254 167 G HA3 -0.219 3.719 3.960 -0.038 0.000 0.254 167 G C 0.062 174.925 174.900 -0.062 0.000 0.981 167 G CA 0.344 45.417 45.100 -0.045 0.000 0.670 167 G HN 0.850 nan 8.290 nan 0.000 0.528 168 R N -0.033 120.429 120.500 -0.064 0.000 2.621 168 R HA 0.648 4.966 4.340 -0.038 0.000 0.292 168 R C 0.010 176.258 176.300 -0.085 0.000 0.969 168 R CA -0.662 55.389 56.100 -0.082 0.000 0.887 168 R CB 1.564 31.848 30.300 -0.025 0.000 1.180 168 R HN 0.570 nan 8.270 nan 0.000 0.450 169 Q N 2.306 122.009 119.800 -0.162 0.000 2.456 169 Q HA 0.648 4.966 4.340 -0.038 0.000 0.284 169 Q C -1.611 174.319 176.000 -0.115 0.000 1.061 169 Q CA -1.084 54.595 55.803 -0.206 0.000 0.799 169 Q CB 2.462 30.952 28.738 -0.413 0.000 1.445 169 Q HN 0.515 nan 8.270 nan 0.000 0.411 170 L N 0.899 122.090 121.223 -0.052 0.000 2.410 170 L HA 0.672 4.989 4.340 -0.038 0.000 0.270 170 L C -1.491 175.380 176.870 0.002 0.000 0.983 170 L CA -0.327 54.546 54.840 0.055 0.000 0.822 170 L CB 2.552 44.648 42.059 0.062 0.000 1.285 170 L HN 0.833 nan 8.230 nan 0.000 0.409 171 S N 3.059 118.780 115.700 0.034 0.000 2.473 171 S HA 0.595 5.043 4.470 -0.038 0.000 0.307 171 S C -0.762 173.814 174.600 -0.041 0.000 1.094 171 S CA -0.538 57.684 58.200 0.036 0.000 1.070 171 S CB 1.967 65.253 63.200 0.144 0.000 1.019 171 S HN 0.365 nan 8.310 nan 0.000 0.480 172 V N 4.678 124.557 119.914 -0.059 0.000 2.407 172 V HA 0.414 4.511 4.120 -0.038 0.000 0.278 172 V C -0.730 175.278 176.094 -0.142 0.000 1.037 172 V CA -0.611 61.625 62.300 -0.106 0.000 0.900 172 V CB 0.975 32.757 31.823 -0.068 0.000 0.983 172 V HN 0.629 nan 8.190 nan 0.000 0.459 173 L N 4.519 125.587 121.223 -0.259 0.000 2.319 173 L HA 0.524 4.841 4.340 -0.038 0.000 0.281 173 L C 0.109 176.893 176.870 -0.143 0.000 1.005 173 L CA -0.195 54.489 54.840 -0.259 0.000 0.828 173 L CB 1.427 43.155 42.059 -0.551 0.000 1.227 173 L HN 0.732 nan 8.230 nan 0.000 0.415 174 E N 2.577 122.735 120.200 -0.069 0.000 2.313 174 E HA 0.452 4.780 4.350 -0.038 0.000 0.276 174 E C -0.634 175.961 176.600 -0.009 0.000 1.031 174 E CA -0.426 55.956 56.400 -0.030 0.000 0.857 174 E CB 1.579 31.262 29.700 -0.028 0.000 1.040 174 E HN 0.457 nan 8.360 nan 0.000 0.408 175 V N 1.331 121.255 119.914 0.018 0.000 3.019 175 V HA 0.794 4.891 4.120 -0.038 0.000 0.317 175 V C 0.611 176.701 176.094 -0.007 0.000 1.094 175 V CA -0.426 61.879 62.300 0.008 0.000 1.000 175 V CB 1.320 33.189 31.823 0.077 0.000 1.060 175 V HN 0.731 nan 8.190 nan 0.000 0.443 182 Q N 1.242 121.042 119.800 -0.000 0.000 2.123 182 Q HA -0.036 4.281 4.340 -0.038 0.000 0.199 182 Q C 1.497 177.501 176.000 0.007 0.000 0.966 182 Q CA 2.107 57.916 55.803 0.010 0.000 0.845 182 Q CB -0.150 28.599 28.738 0.019 0.000 0.907 182 Q HN 0.594 nan 8.270 nan 0.000 0.439 183 D N -0.524 119.879 120.400 0.005 0.000 2.149 183 D HA -0.086 4.531 4.640 -0.038 0.000 0.201 183 D C 1.834 178.119 176.300 -0.026 0.000 0.972 183 D CA 0.691 54.694 54.000 0.005 0.000 0.835 183 D CB -0.053 40.754 40.800 0.012 0.000 0.966 183 D HN 0.044 nan 8.370 nan 0.000 0.476 184 V N 0.612 120.505 119.914 -0.035 0.000 2.343 184 V HA -0.225 3.872 4.120 -0.038 0.000 0.247 184 V C 2.567 178.601 176.094 -0.100 0.000 1.051 184 V CA 1.841 64.104 62.300 -0.061 0.000 1.036 184 V CB -0.549 31.246 31.823 -0.047 0.000 0.654 184 V HN 0.198 nan 8.190 nan 0.000 0.451 185 S N -0.923 114.725 115.700 -0.086 0.000 2.382 185 S HA -0.160 4.287 4.470 -0.038 0.000 0.228 185 S C 1.846 176.403 174.600 -0.073 0.000 1.027 185 S CA 1.707 59.853 58.200 -0.090 0.000 0.991 185 S CB -0.238 62.938 63.200 -0.040 0.000 0.823 185 S HN 0.542 nan 8.310 nan 0.000 0.469 186 M N 0.420 119.987 119.600 -0.056 0.000 2.541 186 M HA 0.130 4.587 4.480 -0.038 0.000 0.252 186 M C 2.121 178.332 176.300 -0.149 0.000 1.125 186 M CA 0.161 55.431 55.300 -0.050 0.000 1.091 186 M CB -0.167 32.466 32.600 0.055 0.000 1.420 186 M HN 0.315 nan 8.290 nan 0.000 0.486 187 R N 1.220 121.615 120.500 -0.174 0.000 2.112 187 R HA -0.214 4.104 4.340 -0.038 0.000 0.242 187 R C 2.382 178.475 176.300 -0.345 0.000 1.137 187 R CA 1.813 57.786 56.100 -0.212 0.000 0.944 187 R CB -0.329 29.864 30.300 -0.178 0.000 0.857 187 R HN 0.235 nan 8.270 nan 0.000 0.435 188 R N 0.233 120.388 120.500 -0.575 0.000 2.070 188 R HA -0.115 4.202 4.340 -0.038 0.000 0.233 188 R C 2.205 178.298 176.300 -0.344 0.000 1.137 188 R CA 1.817 57.423 56.100 -0.823 0.000 0.945 188 R CB -0.322 29.397 30.300 -0.967 0.000 0.845 188 R HN 0.291 nan 8.270 nan 0.000 0.430 189 M N 0.899 120.352 119.600 -0.245 0.000 2.108 189 M HA -0.155 4.302 4.480 -0.038 0.000 0.261 189 M C 2.139 178.299 176.300 -0.233 0.000 1.066 189 M CA 1.566 56.771 55.300 -0.159 0.000 1.107 189 M CB -1.111 31.421 32.600 -0.114 0.000 1.356 189 M HN 0.290 nan 8.290 nan 0.000 0.406 190 E N 0.005 119.952 120.200 -0.421 0.000 2.051 190 E HA -0.200 4.127 4.350 -0.038 0.000 0.192 190 E C 2.018 178.540 176.600 -0.129 0.000 0.991 190 E CA 1.180 57.237 56.400 -0.571 0.000 0.799 190 E CB 0.148 29.485 29.700 -0.606 0.000 0.748 190 E HN 0.276 nan 8.360 nan 0.000 0.449 191 M N 0.362 119.922 119.600 -0.067 0.000 2.117 191 M HA -0.126 4.331 4.480 -0.038 0.000 0.262 191 M C 2.375 178.702 176.300 0.044 0.000 1.065 191 M CA 1.248 56.564 55.300 0.027 0.000 1.114 191 M CB -0.663 31.871 32.600 -0.109 0.000 1.361 191 M HN 0.243 nan 8.290 nan 0.000 0.408 192 I N -0.212 120.379 120.570 0.034 0.000 2.439 192 I HA -0.222 3.926 4.170 -0.038 0.000 0.251 192 I C 2.412 178.603 176.117 0.123 0.000 1.139 192 I CA 1.331 62.734 61.300 0.171 0.000 1.438 192 I CB -0.239 37.855 38.000 0.158 0.000 1.085 192 I HN 0.323 nan 8.210 nan 0.000 0.427 193 S N -1.488 114.229 115.700 0.028 0.000 2.475 193 S HA -0.022 4.426 4.470 -0.038 0.000 0.224 193 S C 1.701 176.278 174.600 -0.038 0.000 1.042 193 S CA 0.152 58.352 58.200 0.000 0.000 0.935 193 S CB 0.057 63.248 63.200 -0.016 0.000 0.801 193 S HN 0.325 nan 8.310 nan 0.000 0.509 194 D N 0.037 120.398 120.400 -0.064 0.000 2.269 194 D HA 0.214 4.831 4.640 -0.038 0.000 0.220 194 D C 0.976 177.082 176.300 -0.323 0.000 0.962 194 D CA 0.778 54.655 54.000 -0.205 0.000 0.884 194 D CB 0.119 40.765 40.800 -0.257 0.000 1.023 194 D HN 0.430 nan 8.370 nan 0.000 0.484 195 F N -0.259 119.640 119.950 -0.085 0.000 2.622 195 F HA 0.130 4.634 4.527 -0.038 0.000 0.288 195 F C 2.212 177.920 175.800 -0.153 0.000 1.120 195 F CA 0.106 58.054 58.000 -0.087 0.000 1.423 195 F CB 0.478 39.446 39.000 -0.053 0.000 1.127 195 F HN 0.037 nan 8.300 nan 0.000 0.588 196 C N -0.471 118.787 119.300 -0.069 0.000 2.974 196 C HA 0.109 4.547 4.460 -0.038 0.000 0.282 196 C C 2.345 177.022 174.990 -0.521 0.000 1.292 196 C CA -0.471 58.270 59.018 -0.462 0.000 1.710 196 C CB -1.047 26.192 27.740 -0.836 0.000 2.036 196 C HN 0.478 nan 8.230 nan 0.000 0.629 197 E N 1.726 121.805 120.200 -0.202 0.000 2.021 197 E HA -0.243 4.085 4.350 -0.038 0.000 0.200 197 E C 2.198 178.752 176.600 -0.077 0.000 1.015 197 E CA 1.570 57.918 56.400 -0.086 0.000 0.824 197 E CB 0.019 29.683 29.700 -0.060 0.000 0.762 197 E HN 0.569 nan 8.360 nan 0.000 0.454 198 R N -0.040 120.405 120.500 -0.092 0.000 2.092 198 R HA -0.097 4.221 4.340 -0.038 0.000 0.231 198 R C 2.687 178.950 176.300 -0.062 0.000 1.119 198 R CA 1.215 57.282 56.100 -0.056 0.000 0.970 198 R CB -0.326 29.944 30.300 -0.049 0.000 0.864 198 R HN 0.155 nan 8.270 nan 0.000 0.440 199 R N 0.459 120.868 120.500 -0.152 0.000 2.080 199 R HA -0.164 4.153 4.340 -0.038 0.000 0.236 199 R C 1.886 178.160 176.300 -0.044 0.000 1.137 199 R CA 1.729 57.737 56.100 -0.153 0.000 0.943 199 R CB -0.236 29.871 30.300 -0.321 0.000 0.846 199 R HN 0.096 nan 8.270 nan 0.000 0.431 200 F N 1.227 121.111 119.950 -0.109 0.000 2.126 200 F HA -0.140 4.365 4.527 -0.037 0.000 0.299 200 F C 2.314 178.092 175.800 -0.037 0.000 1.096 200 F CA 0.881 58.811 58.000 -0.117 0.000 1.255 200 F CB -0.890 38.019 39.000 -0.152 0.000 0.997 200 F HN 0.037 nan 8.300 nan 0.000 0.479 201 L N -0.230 121.085 121.223 0.153 0.000 2.131 201 L HA -0.227 4.090 4.340 -0.038 0.000 0.210 201 L C 2.512 179.426 176.870 0.074 0.000 1.092 201 L CA 1.681 56.571 54.840 0.085 0.000 0.759 201 L CB -0.752 41.335 42.059 0.046 0.000 0.903 201 L HN 0.246 nan 8.230 nan 0.000 0.435 202 S N -1.627 114.120 115.700 0.078 0.000 2.470 202 S HA -0.053 4.394 4.470 -0.038 0.000 0.225 202 S C 1.571 176.238 174.600 0.110 0.000 1.006 202 S CA 0.454 58.700 58.200 0.076 0.000 0.934 202 S CB 0.015 63.251 63.200 0.059 0.000 0.778 202 S HN 0.493 nan 8.310 nan 0.000 0.517 203 E N 0.514 120.809 120.200 0.158 0.000 2.413 203 E HA 0.239 4.566 4.350 -0.038 0.000 0.203 203 E C 0.307 177.040 176.600 0.222 0.000 0.957 203 E CA 0.353 56.884 56.400 0.217 0.000 0.950 203 E CB 1.433 31.315 29.700 0.304 0.000 0.957 203 E HN 0.550 nan 8.360 nan 0.000 0.497 204 V N -2.043 117.982 119.914 0.185 0.000 3.130 204 V HA 0.354 4.451 4.120 -0.038 0.000 0.310 204 V C -0.403 175.734 176.094 0.071 0.000 1.158 204 V CA -0.835 61.556 62.300 0.153 0.000 1.029 204 V CB 2.269 34.198 31.823 0.177 0.000 1.057 204 V HN -0.201 nan 8.190 nan 0.000 0.436 205 D N -0.275 120.155 120.400 0.050 0.000 2.323 205 D HA 0.188 4.805 4.640 -0.038 0.000 0.218 205 D C -0.419 175.668 176.300 -0.354 0.000 0.973 205 D CA 1.580 55.508 54.000 -0.119 0.000 0.890 205 D CB 0.432 41.196 40.800 -0.060 0.000 1.011 205 D HN 0.639 nan 8.370 nan 0.000 0.499 206 Y N -0.114 120.217 120.300 0.052 0.000 2.499 206 Y HA 0.508 5.035 4.550 -0.037 0.000 0.347 206 Y C -0.150 175.752 175.900 0.003 0.000 0.987 206 Y CA -0.797 57.328 58.100 0.041 0.000 1.044 206 Y CB 2.176 40.667 38.460 0.052 0.000 1.245 206 Y HN -0.328 nan 8.280 nan 0.000 0.461 207 L N 2.765 124.061 121.223 0.122 0.000 2.365 207 L HA 0.766 5.083 4.340 -0.038 0.000 0.273 207 L C -1.257 175.634 176.870 0.035 0.000 1.000 207 L CA -1.090 53.733 54.840 -0.029 0.000 0.819 207 L CB 1.962 43.885 42.059 -0.227 0.000 1.284 207 L HN 0.343 nan 8.230 nan 0.000 0.418 208 V N 1.533 121.471 119.914 0.040 0.000 2.531 208 V HA 0.378 4.475 4.120 -0.038 0.000 0.301 208 V C -0.707 175.315 176.094 -0.120 0.000 1.034 208 V CA -0.593 61.758 62.300 0.085 0.000 0.865 208 V CB 1.886 33.913 31.823 0.339 0.000 0.995 208 V HN 0.806 nan 8.190 nan 0.000 0.424 209 C N 5.478 124.569 119.300 -0.348 0.000 2.301 209 C HA 0.819 5.256 4.460 -0.038 0.000 0.323 209 C C 0.158 174.938 174.990 -0.349 0.000 1.265 209 C CA -0.719 58.017 59.018 -0.470 0.000 1.503 209 C CB 0.447 27.555 27.740 -1.054 0.000 2.195 209 C HN 0.796 nan 8.230 nan 0.000 0.477 210 V N 0.160 119.980 119.914 -0.158 0.000 3.102 210 V HA 0.716 4.814 4.120 -0.038 0.000 0.312 210 V C -1.009 175.077 176.094 -0.014 0.000 1.135 210 V CA -0.580 61.683 62.300 -0.062 0.000 1.022 210 V CB 1.851 33.625 31.823 -0.081 0.000 1.056 210 V HN 0.577 nan 8.190 nan 0.000 0.436 211 D N 0.586 120.993 120.400 0.012 0.000 2.283 211 D HA 0.420 5.038 4.640 -0.038 0.000 0.248 211 D C 0.615 176.802 176.300 -0.188 0.000 1.072 211 D CA -0.097 53.838 54.000 -0.108 0.000 0.929 211 D CB 2.142 42.857 40.800 -0.142 0.000 1.182 211 D HN 0.456 nan 8.370 nan 0.000 0.433 212 V N 1.106 120.826 119.914 -0.323 0.000 2.878 212 V HA -0.090 4.007 4.120 -0.038 0.000 0.250 212 V C 0.338 176.298 176.094 -0.223 0.000 1.075 212 V CA 0.810 62.841 62.300 -0.448 0.000 1.096 212 V CB -0.188 31.445 31.823 -0.317 0.000 0.724 212 V HN 0.530 nan 8.190 nan 0.000 0.467 213 D N 1.030 121.184 120.400 -0.410 0.000 2.934 213 D HA 0.160 4.778 4.640 -0.038 0.000 0.237 213 D C 0.045 176.131 176.300 -0.357 0.000 1.158 213 D CA 0.160 53.698 54.000 -0.769 0.000 0.971 213 D CB -0.013 40.065 40.800 -1.203 0.000 1.123 213 D HN 0.284 nan 8.370 nan 0.000 0.467 214 M N 0.564 120.093 119.600 -0.118 0.000 2.683 214 M HA 0.383 4.841 4.480 -0.038 0.000 0.274 214 M C -0.703 175.597 176.300 0.001 0.000 1.272 214 M CA -0.536 54.621 55.300 -0.237 0.000 0.833 214 M CB 2.637 34.833 32.600 -0.674 0.000 1.708 214 M HN 0.192 nan 8.290 nan 0.000 0.463 215 E N 0.392 120.497 120.200 -0.158 0.000 2.356 215 E HA 0.669 4.997 4.350 -0.038 0.000 0.275 215 E C -1.781 174.818 176.600 -0.001 0.000 0.904 215 E CA -0.696 55.721 56.400 0.028 0.000 0.757 215 E CB 1.880 31.635 29.700 0.091 0.000 1.232 215 E HN 0.326 nan 8.360 nan 0.000 0.442 216 F N 1.333 121.405 119.950 0.202 0.000 2.427 216 F HA 0.379 4.885 4.527 -0.036 0.000 0.352 216 F C 1.497 177.305 175.800 0.013 0.000 1.100 216 F CA -0.345 57.761 58.000 0.176 0.000 1.191 216 F CB 1.144 40.236 39.000 0.152 0.000 1.128 216 F HN 0.456 nan 8.300 nan 0.000 0.533 217 R N 0.237 120.701 120.500 -0.059 0.000 2.469 217 R HA 0.178 4.495 4.340 -0.038 0.000 0.250 217 R C -0.531 175.406 176.300 -0.605 0.000 0.909 217 R CA -0.010 55.948 56.100 -0.237 0.000 1.050 217 R CB 0.577 30.801 30.300 -0.127 0.000 1.256 217 R HN 0.566 nan 8.270 nan 0.000 0.550 218 D N -1.033 118.955 120.400 -0.687 0.000 2.692 218 D HA 0.021 4.638 4.640 -0.038 0.000 0.303 218 D C -1.458 174.775 176.300 -0.112 0.000 1.278 218 D CA -0.796 52.947 54.000 -0.429 0.000 0.852 218 D CB 1.006 41.723 40.800 -0.139 0.000 1.375 218 D HN -0.014 nan 8.370 nan 0.000 0.453 219 H N -0.095 118.999 119.070 0.040 0.000 3.125 219 H HA 0.341 4.874 4.556 -0.039 0.000 0.310 219 H C -0.841 174.551 175.328 0.107 0.000 0.980 219 H CA 0.732 56.857 56.048 0.128 0.000 1.422 219 H CB 0.281 30.118 29.762 0.125 0.000 1.432 219 H HN -0.070 nan 8.280 nan 0.000 0.577 220 V N 6.237 125.973 119.914 -0.297 0.000 2.419 220 V HA 0.523 4.621 4.120 -0.038 0.000 0.287 220 V C 0.642 176.396 176.094 -0.567 0.000 1.017 220 V CA 0.218 62.452 62.300 -0.110 0.000 0.844 220 V CB 1.192 33.235 31.823 0.367 0.000 1.011 220 V HN 1.052 nan 8.190 nan 0.000 0.429 221 G N 2.260 110.688 108.800 -0.620 0.000 3.166 221 G HA2 0.512 4.450 3.960 -0.038 0.000 0.267 221 G HA3 0.512 4.450 3.960 -0.038 0.000 0.267 221 G C 0.759 175.309 174.900 -0.584 0.000 1.256 221 G CA 0.244 44.962 45.100 -0.637 0.000 0.859 221 G HN 0.801 nan 8.290 nan 0.000 0.590 222 V N -0.315 119.218 119.914 -0.635 0.000 3.305 222 V HA 0.018 4.115 4.120 -0.038 0.000 0.269 222 V C 2.211 177.783 176.094 -0.870 0.000 1.157 222 V CA 2.083 63.794 62.300 -0.982 0.000 1.157 222 V CB -0.528 30.530 31.823 -1.274 0.000 0.772 222 V HN 0.737 nan 8.190 nan 0.000 0.498 223 E N 2.944 122.764 120.200 -0.633 0.000 2.267 223 E HA -0.270 4.057 4.350 -0.038 0.000 0.197 223 E C 1.980 178.171 176.600 -0.682 0.000 0.998 223 E CA 2.240 58.225 56.400 -0.693 0.000 0.830 223 E CB -0.652 28.318 29.700 -1.216 0.000 0.751 223 E HN 0.878 nan 8.360 nan 0.000 0.491 224 I N -1.459 118.655 120.570 -0.760 0.000 3.251 224 I HA 0.141 4.288 4.170 -0.038 0.000 0.277 224 I C 0.828 176.463 176.117 -0.802 0.000 1.268 224 I CA -0.193 60.553 61.300 -0.923 0.000 1.449 224 I CB -0.086 37.221 38.000 -1.155 0.000 1.083 224 I HN -0.148 nan 8.210 nan 0.000 0.464 225 L N 1.879 122.659 121.223 -0.739 0.000 2.349 225 L HA 0.462 4.780 4.340 -0.038 0.000 0.275 225 L C 0.205 176.913 176.870 -0.270 0.000 1.115 225 L CA 0.229 54.650 54.840 -0.700 0.000 0.820 225 L CB 1.124 42.370 42.059 -1.356 0.000 1.135 225 L HN 0.215 nan 8.230 nan 0.000 0.445 226 T N 1.777 116.342 114.554 0.018 0.000 2.774 226 T HA 0.205 4.533 4.350 -0.038 0.000 0.325 226 T C -2.374 172.555 174.700 0.383 0.000 1.753 226 T CA -0.678 61.561 62.100 0.231 0.000 1.024 226 T CB 1.430 70.383 68.868 0.142 0.000 1.628 226 T HN 0.200 nan 8.240 nan 0.000 0.497 227 P HA 0.099 nan 4.420 nan 0.000 0.216 227 P C -0.213 177.208 177.300 0.202 0.000 1.153 227 P CA 0.817 64.058 63.100 0.235 0.000 0.858 227 P CB 0.176 31.973 31.700 0.161 0.000 0.789 228 L N -1.391 119.951 121.223 0.199 0.000 2.562 228 L HA 0.478 4.796 4.340 -0.038 0.000 0.266 228 L C -1.463 175.512 176.870 0.175 0.000 0.949 228 L CA -1.208 53.711 54.840 0.130 0.000 0.879 228 L CB 0.959 43.078 42.059 0.100 0.000 1.278 228 L HN -0.148 nan 8.230 nan 0.000 0.404 229 F N 2.439 122.414 119.950 0.041 0.000 2.563 229 F HA 1.028 5.531 4.527 -0.040 0.000 0.316 229 F C 0.062 175.838 175.800 -0.039 0.000 1.076 229 F CA -0.507 57.479 58.000 -0.024 0.000 0.921 229 F CB 1.634 40.568 39.000 -0.111 0.000 1.209 229 F HN 0.606 nan 8.300 nan 0.000 0.462 230 G N 0.271 109.119 108.800 0.079 0.000 2.685 230 G HA2 0.626 4.564 3.960 -0.038 0.000 0.298 230 G HA3 0.626 4.564 3.960 -0.038 0.000 0.298 230 G C -1.719 173.329 174.900 0.247 0.000 1.277 230 G CA -1.112 44.008 45.100 0.033 0.000 0.986 230 G HN 0.761 nan 8.290 nan 0.000 0.487 231 T N 0.875 115.600 114.554 0.284 0.000 2.824 231 T HA 0.407 4.735 4.350 -0.038 0.000 0.282 231 T C 0.120 174.944 174.700 0.207 0.000 0.993 231 T CA -0.347 61.842 62.100 0.148 0.000 0.967 231 T CB 1.356 70.275 68.868 0.086 0.000 0.960 231 T HN 0.342 nan 8.240 nan 0.000 0.441 232 L N 3.449 124.705 121.223 0.054 0.000 2.534 232 L HA 0.160 4.477 4.340 -0.038 0.000 0.271 232 L C 0.935 177.932 176.870 0.212 0.000 1.178 232 L CA -0.356 54.518 54.840 0.056 0.000 0.907 232 L CB -0.190 41.845 42.059 -0.040 0.000 1.164 232 L HN 0.719 nan 8.230 nan 0.000 0.482 233 H N 6.461 125.648 119.070 0.195 0.000 3.034 233 H HA 0.003 4.537 4.556 -0.036 0.000 0.324 233 H C -1.357 174.162 175.328 0.318 0.000 1.015 233 H CA -0.965 55.254 56.048 0.285 0.000 1.429 233 H CB 1.059 31.109 29.762 0.480 0.000 1.429 233 H HN 0.371 nan 8.280 nan 0.000 0.585 234 P HA -0.104 nan 4.420 nan 0.000 0.223 234 P C 0.736 178.224 177.300 0.314 0.000 1.151 234 P CA 0.921 64.222 63.100 0.334 0.000 0.787 234 P CB 0.434 32.048 31.700 -0.143 0.000 0.788 235 S N -1.587 114.285 115.700 0.287 0.000 2.562 235 S HA 0.155 4.602 4.470 -0.038 0.000 0.221 235 S C 0.851 175.070 174.600 -0.634 0.000 0.975 235 S CA 0.433 58.448 58.200 -0.308 0.000 0.918 235 S CB -0.541 62.279 63.200 -0.633 0.000 0.772 235 S HN 0.172 nan 8.310 nan 0.000 0.531 236 F N -0.675 119.337 119.950 0.103 0.000 2.798 236 F HA 0.235 4.732 4.527 -0.049 0.000 0.328 236 F C 1.317 177.217 175.800 0.166 0.000 1.098 236 F CA -0.982 57.046 58.000 0.046 0.000 1.172 236 F CB -0.115 38.823 39.000 -0.103 0.000 1.072 236 F HN 0.240 nan 8.300 nan 0.000 0.555 237 Y N -0.745 119.758 120.300 0.338 0.000 2.403 237 Y HA 0.149 4.728 4.550 0.048 0.000 0.291 237 Y C 1.818 177.926 175.900 0.347 0.000 1.143 237 Y CA 1.192 59.496 58.100 0.339 0.000 1.257 237 Y CB -1.058 37.588 38.460 0.310 0.000 0.984 237 Y HN -0.019 nan 8.280 nan 0.000 0.550 238 G N -0.084 108.551 108.800 -0.276 0.000 3.233 238 G HA2 0.202 4.139 3.960 -0.038 0.000 0.234 238 G HA3 0.202 4.139 3.960 -0.038 0.000 0.234 238 G C -0.174 174.738 174.900 0.019 0.000 1.137 238 G CA -0.162 44.869 45.100 -0.114 0.000 0.763 238 G HN 0.266 nan 8.290 nan 0.000 0.549 239 S N 0.144 115.931 115.700 0.146 0.000 2.616 239 S HA 0.530 4.978 4.470 -0.038 0.000 0.277 239 S C 0.438 175.054 174.600 0.027 0.000 1.234 239 S CA -0.406 57.875 58.200 0.135 0.000 1.028 239 S CB 1.637 65.020 63.200 0.306 0.000 0.988 239 S HN 0.169 nan 8.310 nan 0.000 0.522 240 S N 1.007 116.627 115.700 -0.133 0.000 2.592 240 S HA 0.090 4.538 4.470 -0.038 0.000 0.271 240 S C 1.667 175.823 174.600 -0.741 0.000 1.326 240 S CA -0.680 57.343 58.200 -0.294 0.000 1.024 240 S CB 0.571 63.660 63.200 -0.185 0.000 0.921 240 S HN 0.743 nan 8.310 nan 0.000 0.527 241 R N 2.057 122.033 120.500 -0.874 0.000 2.127 241 R HA -0.115 4.202 4.340 -0.038 0.000 0.238 241 R C 1.268 177.107 176.300 -0.768 0.000 1.134 241 R CA 1.501 56.809 56.100 -1.322 0.000 0.975 241 R CB -0.489 29.482 30.300 -0.549 0.000 0.865 241 R HN 0.610 nan 8.270 nan 0.000 0.447 242 E N 1.571 121.523 120.200 -0.412 0.000 2.265 242 E HA -0.134 4.193 4.350 -0.038 0.000 0.196 242 E C 1.775 178.252 176.600 -0.204 0.000 0.996 242 E CA 1.353 57.620 56.400 -0.223 0.000 0.832 242 E CB -0.209 29.412 29.700 -0.131 0.000 0.756 242 E HN 0.555 nan 8.360 nan 0.000 0.491 243 A N 1.137 123.801 122.820 -0.261 0.000 2.123 243 A HA 0.131 4.429 4.320 -0.038 0.000 0.214 243 A C 0.965 178.496 177.584 -0.088 0.000 1.152 243 A CA -0.425 51.545 52.037 -0.111 0.000 0.728 243 A CB -0.532 18.450 19.000 -0.029 0.000 0.814 243 A HN 0.160 nan 8.150 nan 0.000 0.464 244 F N 1.382 121.084 119.950 -0.412 0.000 2.607 244 F HA 0.025 4.520 4.527 -0.053 0.000 0.374 244 F C 1.531 176.810 175.800 -0.869 0.000 1.104 244 F CA 0.376 57.806 58.000 -0.951 0.000 1.296 244 F CB 0.623 38.914 39.000 -1.182 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.238 115.173 114.554 -1.032 0.000 3.624 245 T HA 0.158 4.485 4.350 -0.038 0.000 0.231 245 T C -0.045 174.668 174.700 0.022 0.000 0.865 245 T CA -0.360 61.499 62.100 -0.402 0.000 0.926 245 T CB -1.224 67.492 68.868 -0.253 0.000 1.189 245 T HN 0.360 nan 8.240 nan 0.000 0.640 246 Y N 0.925 121.292 120.300 0.111 0.000 2.459 246 Y HA 0.155 4.692 4.550 -0.021 0.000 0.349 246 Y C 1.203 177.186 175.900 0.138 0.000 1.266 246 Y CA -1.167 57.056 58.100 0.206 0.000 1.483 246 Y CB 0.432 38.978 38.460 0.143 0.000 1.362 246 Y HN 0.256 nan 8.280 nan 0.000 0.628 247 E N 1.510 121.875 120.200 0.276 0.000 2.366 247 E HA -0.004 4.324 4.350 -0.038 0.000 0.266 247 E C -0.024 176.707 176.600 0.219 0.000 1.015 247 E CA 0.038 56.533 56.400 0.158 0.000 0.906 247 E CB 0.524 30.254 29.700 0.051 0.000 0.979 247 E HN 0.385 nan 8.360 nan 0.000 0.443 248 R N 3.676 124.304 120.500 0.214 0.000 2.397 248 R HA 0.195 4.512 4.340 -0.038 0.000 0.241 248 R C -0.060 176.412 176.300 0.287 0.000 0.914 248 R CA -0.025 56.253 56.100 0.297 0.000 1.071 248 R CB 0.123 30.534 30.300 0.186 0.000 1.116 248 R HN 0.395 nan 8.270 nan 0.000 0.524 249 R N 1.554 122.133 120.500 0.131 0.000 2.234 249 R HA 0.171 4.488 4.340 -0.038 0.000 0.324 249 R C -1.713 174.411 176.300 -0.292 0.000 1.054 249 R CA -1.643 54.418 56.100 -0.066 0.000 0.912 249 R CB 0.786 31.056 30.300 -0.049 0.000 1.030 249 R HN -0.182 nan 8.270 nan 0.000 0.455 250 P HA -0.146 nan 4.420 nan 0.000 0.223 250 P C 0.409 177.478 177.300 -0.384 0.000 1.144 250 P CA 0.982 63.453 63.100 -1.048 0.000 0.783 250 P CB 0.365 31.560 31.700 -0.842 0.000 0.771 251 Q N -1.181 118.486 119.800 -0.221 0.000 2.436 251 Q HA 0.037 4.354 4.340 -0.038 0.000 0.209 251 Q C 0.901 176.874 176.000 -0.045 0.000 0.965 251 Q CA 0.507 56.246 55.803 -0.105 0.000 0.910 251 Q CB -0.405 28.286 28.738 -0.078 0.000 0.980 251 Q HN 0.102 nan 8.270 nan 0.000 0.491 252 S N -0.314 115.370 115.700 -0.027 0.000 2.541 252 S HA 0.107 4.555 4.470 -0.038 0.000 0.283 252 S C 0.788 175.430 174.600 0.071 0.000 1.196 252 S CA -0.673 57.545 58.200 0.031 0.000 1.062 252 S CB 0.860 64.074 63.200 0.023 0.000 1.009 252 S HN 0.060 nan 8.310 nan 0.000 0.502 253 Q N 2.872 122.730 119.800 0.096 0.000 2.291 253 Q HA -0.029 4.289 4.340 -0.038 0.000 0.206 253 Q C 1.842 177.889 176.000 0.079 0.000 0.976 253 Q CA 1.420 57.291 55.803 0.114 0.000 0.875 253 Q CB -0.622 28.212 28.738 0.160 0.000 0.927 253 Q HN 0.794 nan 8.270 nan 0.000 0.450 254 A N -0.314 122.481 122.820 -0.041 0.000 2.251 254 A HA -0.037 4.261 4.320 -0.038 0.000 0.209 254 A C 0.392 177.943 177.584 -0.054 0.000 1.187 254 A CA -0.462 51.465 52.037 -0.185 0.000 0.823 254 A CB -0.472 18.181 19.000 -0.578 0.000 0.846 254 A HN 0.284 nan 8.150 nan 0.000 0.486 255 Y N 0.969 121.215 120.300 -0.091 0.000 2.805 255 Y HA 0.235 4.764 4.550 -0.036 0.000 0.331 255 Y C -0.349 175.503 175.900 -0.079 0.000 1.241 255 Y CA -0.097 57.968 58.100 -0.059 0.000 1.546 255 Y CB -0.142 38.296 38.460 -0.036 0.000 1.248 255 Y HN 0.223 nan 8.280 nan 0.000 0.559 256 I N 9.567 129.808 120.570 -0.550 0.000 2.468 256 I HA 0.308 4.455 4.170 -0.038 0.000 0.285 256 I C -2.332 173.400 176.117 -0.642 0.000 1.039 256 I CA -2.277 58.627 61.300 -0.660 0.000 1.074 256 I CB 1.925 39.580 38.000 -0.575 0.000 1.228 256 I HN 0.509 nan 8.210 nan 0.000 0.436 257 P HA 0.064 nan 4.420 nan 0.000 0.270 257 P C 0.365 177.623 177.300 -0.070 0.000 1.227 257 P CA -0.362 62.554 63.100 -0.306 0.000 0.788 257 P CB 0.681 32.262 31.700 -0.198 0.000 0.926 258 K N 1.268 121.672 120.400 0.007 0.000 2.283 258 K HA -0.114 4.183 4.320 -0.038 0.000 0.202 258 K C 0.730 177.326 176.600 -0.006 0.000 1.048 258 K CA 1.418 57.715 56.287 0.016 0.000 0.948 258 K CB -0.531 31.977 32.500 0.014 0.000 0.742 258 K HN 0.602 nan 8.250 nan 0.000 0.458 259 D N -0.037 120.355 120.400 -0.013 0.000 2.342 259 D HA 0.031 4.648 4.640 -0.038 0.000 0.221 259 D C 0.009 176.300 176.300 -0.016 0.000 1.101 259 D CA -0.023 53.965 54.000 -0.019 0.000 0.837 259 D CB 0.060 40.850 40.800 -0.016 0.000 0.938 259 D HN 0.092 nan 8.370 nan 0.000 0.508 260 E N -0.420 119.775 120.200 -0.007 0.000 2.320 260 E HA 0.660 4.988 4.350 -0.038 0.000 0.264 260 E C -0.311 176.360 176.600 0.118 0.000 0.923 260 E CA -1.224 55.175 56.400 -0.001 0.000 0.796 260 E CB 2.151 31.802 29.700 -0.082 0.000 1.262 260 E HN 0.180 nan 8.360 nan 0.000 0.428 261 G N 1.433 110.306 108.800 0.121 0.000 2.931 261 G HA2 -0.089 3.849 3.960 -0.038 0.000 0.675 261 G HA3 -0.089 3.849 3.960 -0.038 0.000 0.675 261 G C -0.561 174.482 174.900 0.237 0.000 1.339 261 G CA -0.689 44.601 45.100 0.317 0.000 0.866 261 G HN 0.514 nan 8.290 nan 0.000 0.616 262 D N 0.219 120.725 120.400 0.177 0.000 2.414 262 D HA 0.248 4.866 4.640 -0.038 0.000 0.237 262 D C 0.711 176.793 176.300 -0.363 0.000 0.975 262 D CA 1.319 55.239 54.000 -0.133 0.000 0.917 262 D CB 0.347 41.136 40.800 -0.018 0.000 1.061 262 D HN 0.348 nan 8.370 nan 0.000 0.480 263 F N -1.322 118.736 119.950 0.180 0.000 2.643 263 F HA 0.316 4.812 4.527 -0.052 0.000 0.314 263 F C -0.967 174.394 175.800 -0.732 0.000 1.096 263 F CA -1.381 56.461 58.000 -0.264 0.000 0.953 263 F CB 1.780 40.458 39.000 -0.536 0.000 1.345 263 F HN -0.298 nan 8.300 nan 0.000 0.468 264 Y N 1.974 121.631 120.300 -1.071 0.000 2.385 264 Y HA 0.469 5.000 4.550 -0.032 0.000 0.341 264 Y C -1.237 174.445 175.900 -0.364 0.000 0.965 264 Y CA -1.041 56.534 58.100 -0.875 0.000 1.180 264 Y CB 0.222 37.859 38.460 -1.373 0.000 1.139 264 Y HN 0.367 nan 8.280 nan 0.000 0.502 265 Y N 5.072 125.165 120.300 -0.345 0.000 2.320 265 Y HA 0.327 4.862 4.550 -0.025 0.000 0.324 265 Y C 0.376 176.169 175.900 -0.178 0.000 1.190 265 Y CA -0.928 57.091 58.100 -0.135 0.000 1.215 265 Y CB 0.878 39.297 38.460 -0.068 0.000 1.221 265 Y HN 0.385 nan 8.280 nan 0.000 0.486 266 M N 2.023 121.748 119.600 0.209 0.000 2.180 266 M HA 0.156 4.613 4.480 -0.038 0.000 0.358 266 M C 1.250 177.672 176.300 0.203 0.000 1.233 266 M CA 0.024 55.436 55.300 0.187 0.000 1.114 266 M CB 1.274 33.954 32.600 0.132 0.000 1.594 266 M HN 1.051 nan 8.290 nan 0.000 0.467 267 G N 2.479 111.382 108.800 0.172 0.000 2.498 267 G HA2 -0.070 3.867 3.960 -0.038 0.000 0.219 267 G HA3 -0.070 3.867 3.960 -0.038 0.000 0.219 267 G C 1.094 176.187 174.900 0.321 0.000 1.119 267 G CA 0.876 46.114 45.100 0.230 0.000 0.766 267 G HN 0.812 nan 8.290 nan 0.000 0.552 268 A N -0.715 122.243 122.820 0.231 0.000 2.235 268 A HA 0.486 4.784 4.320 -0.038 0.000 0.208 268 A C 0.383 178.165 177.584 0.329 0.000 1.172 268 A CA 0.064 52.217 52.037 0.193 0.000 0.786 268 A CB -0.204 18.842 19.000 0.077 0.000 0.804 268 A HN 0.443 nan 8.150 nan 0.000 0.479 269 F N 0.282 120.375 119.950 0.239 0.000 3.395 269 F HA 0.442 4.946 4.527 -0.038 0.000 0.382 269 F C -1.295 174.669 175.800 0.273 0.000 1.264 269 F CA -1.528 56.613 58.000 0.235 0.000 1.277 269 F CB 0.768 39.971 39.000 0.340 0.000 1.780 269 F HN 0.182 nan 8.300 nan 0.000 0.691 270 F N 2.929 123.072 119.950 0.322 0.000 2.692 270 F HA 1.046 5.549 4.527 -0.039 0.000 0.320 270 F C -0.316 175.123 175.800 -0.601 0.000 1.123 270 F CA -0.634 57.213 58.000 -0.255 0.000 0.961 270 F CB 1.660 40.517 39.000 -0.239 0.000 1.383 270 F HN 0.506 nan 8.300 nan 0.000 0.483 271 G N -0.949 107.166 108.800 -1.141 0.000 2.335 271 G HA2 0.652 4.589 3.960 -0.038 0.000 0.291 271 G HA3 0.652 4.589 3.960 -0.038 0.000 0.291 271 G C -0.807 173.765 174.900 -0.546 0.000 1.261 271 G CA 0.083 44.726 45.100 -0.761 0.000 0.871 271 G HN 2.135 nan 8.290 nan 0.000 0.491 272 G N -1.330 107.473 108.800 0.004 0.000 2.350 272 G HA2 0.590 4.528 3.960 -0.038 0.000 0.276 272 G HA3 0.590 4.528 3.960 -0.038 0.000 0.276 272 G C 0.123 175.210 174.900 0.312 0.000 1.313 272 G CA 0.762 46.004 45.100 0.236 0.000 0.903 272 G HN 2.199 nan 8.290 nan 0.000 0.490 273 S N -0.675 115.144 115.700 0.199 0.000 2.584 273 S HA 0.391 4.839 4.470 -0.038 0.000 0.270 273 S C 1.627 176.201 174.600 -0.044 0.000 1.346 273 S CA 0.275 58.433 58.200 -0.070 0.000 1.018 273 S CB 1.456 64.586 63.200 -0.116 0.000 0.899 273 S HN 1.421 nan 8.310 nan 0.000 0.542 274 V N 1.797 121.656 119.914 -0.093 0.000 2.332 274 V HA -0.230 3.867 4.120 -0.038 0.000 0.248 274 V C 2.936 179.023 176.094 -0.011 0.000 1.055 274 V CA 2.394 64.672 62.300 -0.037 0.000 1.038 274 V CB -1.321 30.498 31.823 -0.007 0.000 0.651 274 V HN 1.020 nan 8.190 nan 0.000 0.450 275 Q N -0.383 119.405 119.800 -0.020 0.000 2.061 275 Q HA -0.251 4.066 4.340 -0.038 0.000 0.204 275 Q C 2.283 178.280 176.000 -0.004 0.000 0.984 275 Q CA 1.893 57.693 55.803 -0.006 0.000 0.846 275 Q CB -0.058 28.676 28.738 -0.007 0.000 0.902 275 Q HN 0.602 nan 8.270 nan 0.000 0.421 276 E N -0.357 119.845 120.200 0.003 0.000 2.152 276 E HA -0.102 4.226 4.350 -0.038 0.000 0.192 276 E C 2.127 178.710 176.600 -0.028 0.000 0.983 276 E CA 0.846 57.252 56.400 0.009 0.000 0.818 276 E CB -0.012 29.715 29.700 0.045 0.000 0.758 276 E HN 0.254 nan 8.360 nan 0.000 0.467 277 V N 1.447 121.349 119.914 -0.020 0.000 2.358 277 V HA -0.245 3.852 4.120 -0.038 0.000 0.246 277 V C 2.341 178.410 176.094 -0.042 0.000 1.047 277 V CA 1.626 63.911 62.300 -0.025 0.000 1.035 277 V CB -0.448 31.368 31.823 -0.012 0.000 0.658 277 V HN 0.237 nan 8.190 nan 0.000 0.452 278 Q N -0.475 119.315 119.800 -0.018 0.000 2.167 278 Q HA -0.161 4.156 4.340 -0.038 0.000 0.202 278 Q C 2.476 178.436 176.000 -0.068 0.000 0.970 278 Q CA 1.290 57.085 55.803 -0.014 0.000 0.855 278 Q CB -0.176 28.575 28.738 0.022 0.000 0.911 278 Q HN 0.576 nan 8.270 nan 0.000 0.438 279 R N 0.394 120.846 120.500 -0.080 0.000 2.081 279 R HA -0.128 4.189 4.340 -0.038 0.000 0.235 279 R C 2.352 178.478 176.300 -0.290 0.000 1.131 279 R CA 1.134 57.170 56.100 -0.107 0.000 0.960 279 R CB -0.368 29.910 30.300 -0.037 0.000 0.856 279 R HN 0.266 nan 8.270 nan 0.000 0.436 280 L N 0.811 121.746 121.223 -0.480 0.000 2.027 280 L HA -0.156 4.161 4.340 -0.038 0.000 0.206 280 L C 2.375 178.869 176.870 -0.627 0.000 1.074 280 L CA 2.004 56.210 54.840 -1.056 0.000 0.745 280 L CB -0.476 41.058 42.059 -0.875 0.000 0.898 280 L HN 0.304 nan 8.230 nan 0.000 0.433 281 T N -2.829 111.540 114.554 -0.308 0.000 2.867 281 T HA -0.226 4.102 4.350 -0.038 0.000 0.268 281 T C 1.996 176.629 174.700 -0.111 0.000 1.057 281 T CA 1.173 63.171 62.100 -0.171 0.000 1.136 281 T CB -0.446 68.392 68.868 -0.051 0.000 0.874 281 T HN 0.376 nan 8.240 nan 0.000 0.466 282 R N 1.417 121.858 120.500 -0.099 0.000 2.073 282 R HA 0.040 4.357 4.340 -0.038 0.000 0.234 282 R C 2.733 179.005 176.300 -0.046 0.000 1.134 282 R CA 1.435 57.516 56.100 -0.033 0.000 0.952 282 R CB -0.787 29.492 30.300 -0.036 0.000 0.850 282 R HN 0.466 nan 8.270 nan 0.000 0.433 283 A N 0.290 123.047 122.820 -0.105 0.000 1.902 283 A HA -0.168 4.130 4.320 -0.038 0.000 0.217 283 A C 2.469 180.023 177.584 -0.051 0.000 1.181 283 A CA 1.560 53.571 52.037 -0.043 0.000 0.623 283 A CB -0.869 18.166 19.000 0.058 0.000 0.818 283 A HN 0.602 nan 8.150 nan 0.000 0.443 284 C N -1.768 117.455 119.300 -0.128 0.000 2.446 284 C HA -0.048 4.389 4.460 -0.038 0.000 0.277 284 C C 2.640 177.545 174.990 -0.142 0.000 1.275 284 C CA 1.213 60.158 59.018 -0.121 0.000 1.727 284 C CB -1.426 26.219 27.740 -0.159 0.000 2.010 284 C HN 0.829 nan 8.230 nan 0.000 0.486 285 H N 1.092 120.055 119.070 -0.177 0.000 2.353 285 H HA -0.114 4.420 4.556 -0.038 0.000 0.300 285 H C 2.208 177.456 175.328 -0.133 0.000 1.090 285 H CA 1.902 57.858 56.048 -0.152 0.000 1.327 285 H CB -0.410 29.289 29.762 -0.105 0.000 1.383 285 H HN 0.521 nan 8.280 nan 0.000 0.508 286 Q N -0.368 119.302 119.800 -0.216 0.000 2.084 286 Q HA -0.113 4.205 4.340 -0.038 0.000 0.202 286 Q C 2.538 178.435 176.000 -0.172 0.000 0.978 286 Q CA 1.299 56.959 55.803 -0.238 0.000 0.844 286 Q CB -0.191 28.472 28.738 -0.125 0.000 0.898 286 Q HN 0.600 nan 8.270 nan 0.000 0.426 287 A N 0.774 123.521 122.820 -0.122 0.000 1.902 287 A HA -0.188 4.109 4.320 -0.038 0.000 0.217 287 A C 2.047 179.540 177.584 -0.151 0.000 1.181 287 A CA 1.427 53.426 52.037 -0.062 0.000 0.623 287 A CB -0.483 18.562 19.000 0.075 0.000 0.818 287 A HN 0.296 nan 8.150 nan 0.000 0.443 288 M N -1.272 118.107 119.600 -0.368 0.000 2.175 288 M HA -0.100 4.357 4.480 -0.038 0.000 0.264 288 M C 2.319 178.538 176.300 -0.134 0.000 1.063 288 M CA 1.450 56.555 55.300 -0.326 0.000 1.119 288 M CB -0.390 32.016 32.600 -0.324 0.000 1.377 288 M HN 0.421 nan 8.290 nan 0.000 0.415 289 M N -0.717 118.779 119.600 -0.174 0.000 2.175 289 M HA -0.150 4.308 4.480 -0.038 0.000 0.264 289 M C 2.148 178.400 176.300 -0.080 0.000 1.063 289 M CA 1.108 56.324 55.300 -0.139 0.000 1.119 289 M CB -0.410 32.049 32.600 -0.236 0.000 1.377 289 M HN 0.107 nan 8.290 nan 0.000 0.415 290 V N 0.619 120.490 119.914 -0.071 0.000 2.287 290 V HA -0.293 3.805 4.120 -0.038 0.000 0.248 290 V C 1.748 177.842 176.094 -0.001 0.000 1.053 290 V CA 2.055 64.338 62.300 -0.029 0.000 1.027 290 V CB -0.734 31.081 31.823 -0.013 0.000 0.646 290 V HN 0.382 nan 8.190 nan 0.000 0.447 291 D N -0.546 119.869 120.400 0.025 0.000 2.123 291 D HA -0.185 4.433 4.640 -0.038 0.000 0.196 291 D C 2.366 178.683 176.300 0.029 0.000 0.992 291 D CA 1.275 55.306 54.000 0.052 0.000 0.833 291 D CB -0.244 40.630 40.800 0.124 0.000 0.954 291 D HN 0.495 nan 8.370 nan 0.000 0.455 292 Q N -0.070 119.739 119.800 0.015 0.000 2.030 292 Q HA -0.143 4.174 4.340 -0.038 0.000 0.204 292 Q C 2.220 178.222 176.000 0.003 0.000 0.986 292 Q CA 1.519 57.329 55.803 0.011 0.000 0.843 292 Q CB -0.200 28.539 28.738 0.002 0.000 0.904 292 Q HN 0.258 nan 8.270 nan 0.000 0.420 293 A N 1.176 123.992 122.820 -0.007 0.000 1.978 293 A HA -0.192 4.106 4.320 -0.038 0.000 0.220 293 A C 1.332 178.913 177.584 -0.005 0.000 1.170 293 A CA 1.641 53.673 52.037 -0.008 0.000 0.636 293 A CB -0.551 18.440 19.000 -0.016 0.000 0.810 293 A HN 0.442 nan 8.150 nan 0.000 0.448 294 N N -0.862 117.838 118.700 -0.001 0.000 2.322 294 N HA 0.311 5.029 4.740 -0.038 0.000 0.194 294 N C 0.712 176.222 175.510 -0.001 0.000 1.126 294 N CA 0.284 53.333 53.050 -0.002 0.000 0.845 294 N CB 0.169 38.655 38.487 -0.001 0.000 0.976 294 N HN 0.558 nan 8.380 nan 0.000 0.475 295 G N 1.863 110.665 108.800 0.003 0.000 2.295 295 G HA2 -0.277 3.660 3.960 -0.038 0.000 0.287 295 G HA3 -0.277 3.660 3.960 -0.038 0.000 0.287 295 G C -0.233 174.670 174.900 0.005 0.000 1.055 295 G CA 0.265 45.367 45.100 0.004 0.000 0.922 295 G HN 0.424 nan 8.290 nan 0.000 0.503 296 I N -1.169 119.410 120.570 0.014 0.000 2.722 296 I HA 0.701 4.848 4.170 -0.038 0.000 0.295 296 I C -1.129 175.011 176.117 0.038 0.000 1.161 296 I CA -1.323 59.986 61.300 0.015 0.000 1.032 296 I CB 2.068 40.073 38.000 0.007 0.000 1.244 296 I HN 0.089 nan 8.210 nan 0.000 0.421 297 E N 5.977 126.195 120.200 0.031 0.000 2.191 297 E HA 0.671 4.998 4.350 -0.038 0.000 0.263 297 E C -0.827 175.771 176.600 -0.004 0.000 0.881 297 E CA -0.541 55.894 56.400 0.058 0.000 0.757 297 E CB 1.874 31.623 29.700 0.082 0.000 1.147 297 E HN 0.697 nan 8.360 nan 0.000 0.414 298 A N 3.786 126.621 122.820 0.026 0.000 2.531 298 A HA 0.063 4.360 4.320 -0.038 0.000 0.236 298 A C 1.402 178.835 177.584 -0.252 0.000 1.062 298 A CA 0.308 52.299 52.037 -0.078 0.000 0.760 298 A CB 0.563 19.498 19.000 -0.108 0.000 0.995 298 A HN 0.844 nan 8.150 nan 0.000 0.501 299 V N 1.728 121.492 119.914 -0.250 0.000 2.324 299 V HA -0.210 3.887 4.120 -0.038 0.000 0.250 299 V C 1.103 176.678 176.094 -0.864 0.000 1.060 299 V CA 2.157 64.172 62.300 -0.475 0.000 1.042 299 V CB -0.391 31.247 31.823 -0.307 0.000 0.650 299 V HN 0.869 nan 8.190 nan 0.000 0.450 300 W N -0.137 121.032 121.300 -0.217 0.000 2.570 300 W HA 0.416 5.056 4.660 -0.034 0.000 0.410 300 W C 1.051 177.547 176.519 -0.039 0.000 0.889 300 W CA -0.094 57.175 57.345 -0.127 0.000 2.386 300 W CB -0.004 29.522 29.460 0.110 0.000 1.228 300 W HN 0.427 nan 8.180 nan 0.000 0.692 301 H N -0.322 118.872 119.070 0.208 0.000 1.452 301 H HA -0.307 4.227 4.556 -0.037 0.000 0.090 301 H C 1.485 176.972 175.328 0.265 0.000 0.789 301 H CA 1.663 57.828 56.048 0.196 0.000 1.901 301 H CB -1.660 28.187 29.762 0.142 0.000 2.257 301 H HN 0.240 nan 8.280 nan 0.000 0.961 302 D N 1.394 121.994 120.400 0.333 0.000 2.264 302 D HA -0.105 4.512 4.640 -0.038 0.000 0.208 302 D C 1.629 178.028 176.300 0.164 0.000 0.966 302 D CA 1.774 55.904 54.000 0.217 0.000 0.864 302 D CB -0.554 40.284 40.800 0.063 0.000 0.933 302 D HN 0.687 nan 8.370 nan 0.000 0.499 303 E N 0.275 120.594 120.200 0.199 0.000 2.106 303 E HA -0.148 4.180 4.350 -0.038 0.000 0.192 303 E C 1.576 178.236 176.600 0.100 0.000 0.984 303 E CA 1.060 57.540 56.400 0.133 0.000 0.806 303 E CB 0.058 29.882 29.700 0.207 0.000 0.750 303 E HN 0.188 nan 8.360 nan 0.000 0.458 304 S N -0.307 115.490 115.700 0.162 0.000 2.368 304 S HA -0.145 4.302 4.470 -0.038 0.000 0.224 304 S C 1.585 176.133 174.600 -0.088 0.000 1.029 304 S CA 1.345 59.581 58.200 0.061 0.000 0.988 304 S CB -0.359 62.840 63.200 -0.001 0.000 0.838 304 S HN 0.463 nan 8.310 nan 0.000 0.462 305 H N 0.716 119.805 119.070 0.032 0.000 2.357 305 H HA 0.048 4.583 4.556 -0.036 0.000 0.301 305 H C 2.072 177.373 175.328 -0.043 0.000 1.082 305 H CA 1.229 57.275 56.048 -0.002 0.000 1.342 305 H CB -0.303 29.455 29.762 -0.007 0.000 1.389 305 H HN 0.177 nan 8.280 nan 0.000 0.511 306 L N 0.741 121.961 121.223 -0.004 0.000 2.042 306 L HA -0.193 4.124 4.340 -0.038 0.000 0.210 306 L C 1.744 178.570 176.870 -0.073 0.000 1.076 306 L CA 1.692 56.438 54.840 -0.156 0.000 0.749 306 L CB -0.546 41.323 42.059 -0.317 0.000 0.893 306 L HN 0.269 nan 8.230 nan 0.000 0.432 307 N N -0.140 118.533 118.700 -0.046 0.000 2.120 307 N HA -0.236 4.482 4.740 -0.038 0.000 0.188 307 N C 1.867 177.334 175.510 -0.071 0.000 1.024 307 N CA 1.473 54.521 53.050 -0.004 0.000 0.852 307 N CB -0.108 38.365 38.487 -0.023 0.000 1.003 307 N HN 0.295 nan 8.380 nan 0.000 0.424 308 K N 0.817 121.160 120.400 -0.094 0.000 2.057 308 K HA -0.149 4.148 4.320 -0.038 0.000 0.207 308 K C 2.011 178.599 176.600 -0.019 0.000 1.049 308 K CA 1.083 57.306 56.287 -0.106 0.000 0.931 308 K CB -0.741 31.716 32.500 -0.072 0.000 0.714 308 K HN 0.192 nan 8.250 nan 0.000 0.440 309 Y N 0.538 120.802 120.300 -0.060 0.000 2.181 309 Y HA -0.091 4.436 4.550 -0.039 0.000 0.288 309 Y C 1.555 177.456 175.900 0.002 0.000 1.146 309 Y CA 1.765 59.864 58.100 -0.001 0.000 1.164 309 Y CB 0.021 38.422 38.460 -0.098 0.000 0.982 309 Y HN 0.013 nan 8.280 nan 0.000 0.515 310 L N -0.570 120.670 121.223 0.028 0.000 2.376 310 L HA -0.131 4.186 4.340 -0.038 0.000 0.219 310 L C 2.172 178.985 176.870 -0.096 0.000 1.133 310 L CA 0.354 55.133 54.840 -0.103 0.000 0.816 310 L CB -0.422 41.413 42.059 -0.373 0.000 0.933 310 L HN 0.321 nan 8.230 nan 0.000 0.449 311 L N -0.110 121.067 121.223 -0.077 0.000 2.056 311 L HA -0.122 4.195 4.340 -0.038 0.000 0.207 311 L C 2.573 179.283 176.870 -0.266 0.000 1.078 311 L CA 1.730 56.486 54.840 -0.140 0.000 0.749 311 L CB -0.401 41.555 42.059 -0.171 0.000 0.901 311 L HN 0.102 nan 8.230 nan 0.000 0.433 312 R N -1.066 119.248 120.500 -0.311 0.000 2.246 312 R HA 0.144 4.462 4.340 -0.038 0.000 0.199 312 R C -0.125 175.710 176.300 -0.776 0.000 0.984 312 R CA 0.293 56.102 56.100 -0.485 0.000 1.015 312 R CB -0.544 29.469 30.300 -0.478 0.000 0.930 312 R HN 0.499 nan 8.270 nan 0.000 0.475 313 H N 0.532 119.305 119.070 -0.494 0.000 2.953 313 H HA 0.250 4.783 4.556 -0.038 0.000 0.290 313 H C -0.543 174.558 175.328 -0.379 0.000 1.113 313 H CA -0.683 55.083 56.048 -0.469 0.000 1.454 313 H CB 0.966 30.301 29.762 -0.712 0.000 1.525 313 H HN -0.370 nan 8.280 nan 0.000 0.505 314 K N 3.897 124.078 120.400 -0.366 0.000 2.412 314 K HA 0.124 4.421 4.320 -0.038 0.000 0.281 314 K C -2.337 174.168 176.600 -0.159 0.000 1.027 314 K CA -1.736 54.218 56.287 -0.556 0.000 0.989 314 K CB 0.307 32.025 32.500 -1.304 0.000 0.935 314 K HN 0.451 nan 8.250 nan 0.000 0.475 315 P HA 0.031 nan 4.420 nan 0.000 0.271 315 P C 0.505 178.037 177.300 0.387 0.000 1.218 315 P CA -0.093 63.125 63.100 0.197 0.000 0.780 315 P CB 0.440 32.241 31.700 0.168 0.000 0.901 316 T N -1.274 113.447 114.554 0.278 0.000 3.081 316 T HA 0.142 4.469 4.350 -0.038 0.000 0.255 316 T C 0.569 175.396 174.700 0.212 0.000 1.113 316 T CA 0.566 62.828 62.100 0.269 0.000 1.082 316 T CB 0.007 68.995 68.868 0.200 0.000 0.939 316 T HN 0.352 nan 8.240 nan 0.000 0.506 317 K N 0.228 120.745 120.400 0.196 0.000 2.512 317 K HA 0.688 4.985 4.320 -0.038 0.000 0.263 317 K C -1.847 174.822 176.600 0.114 0.000 0.966 317 K CA -0.917 55.423 56.287 0.089 0.000 0.851 317 K CB 3.183 35.652 32.500 -0.051 0.000 1.395 317 K HN -0.117 nan 8.250 nan 0.000 0.440 318 V N 2.929 122.847 119.914 0.007 0.000 2.540 318 V HA 0.393 4.491 4.120 -0.038 0.000 0.302 318 V C -0.509 175.439 176.094 -0.244 0.000 1.035 318 V CA -0.945 61.343 62.300 -0.021 0.000 0.873 318 V CB 1.569 33.374 31.823 -0.029 0.000 0.992 318 V HN 0.549 nan 8.190 nan 0.000 0.428 319 L N 3.969 125.007 121.223 -0.309 0.000 2.326 319 L HA 0.482 4.799 4.340 -0.038 0.000 0.278 319 L C 0.947 177.557 176.870 -0.433 0.000 1.092 319 L CA -0.121 54.393 54.840 -0.543 0.000 0.810 319 L CB 1.679 43.243 42.059 -0.824 0.000 1.153 319 L HN 0.848 nan 8.230 nan 0.000 0.439 320 S N 2.539 117.899 115.700 -0.566 0.000 2.608 320 S HA 0.230 4.677 4.470 -0.038 0.000 0.261 320 S C -1.930 172.442 174.600 -0.381 0.000 1.314 320 S CA -1.039 56.648 58.200 -0.856 0.000 0.992 320 S CB 0.647 62.733 63.200 -1.856 0.000 0.935 320 S HN 0.460 nan 8.310 nan 0.000 0.564 321 P HA 0.045 nan 4.420 nan 0.000 0.239 321 P C 0.664 177.934 177.300 -0.050 0.000 1.184 321 P CA 0.618 63.686 63.100 -0.054 0.000 0.760 321 P CB -0.182 31.540 31.700 0.037 0.000 0.884 322 E N -1.234 118.829 120.200 -0.228 0.000 2.219 322 E HA -0.212 4.115 4.350 -0.038 0.000 0.198 322 E C 0.865 177.329 176.600 -0.227 0.000 0.998 322 E CA 1.199 57.426 56.400 -0.288 0.000 0.818 322 E CB -0.535 28.959 29.700 -0.343 0.000 0.741 322 E HN 0.456 nan 8.360 nan 0.000 0.477 323 Y N -0.506 119.790 120.300 -0.007 0.000 2.482 323 Y HA 0.238 4.763 4.550 -0.041 0.000 0.270 323 Y C 0.500 176.631 175.900 0.385 0.000 1.152 323 Y CA 0.331 58.529 58.100 0.163 0.000 1.292 323 Y CB 0.725 39.142 38.460 -0.072 0.000 1.070 323 Y HN -0.115 nan 8.280 nan 0.000 0.528 324 L N 0.289 121.721 121.223 0.349 0.000 2.617 324 L HA 0.194 4.512 4.340 -0.038 0.000 0.259 324 L C -1.467 175.536 176.870 0.222 0.000 0.995 324 L CA -0.203 54.797 54.840 0.266 0.000 0.899 324 L CB 1.383 43.591 42.059 0.250 0.000 1.181 324 L HN 0.195 nan 8.230 nan 0.000 0.437 325 W N 3.566 124.790 121.300 -0.126 0.000 2.962 325 W HA 0.415 5.043 4.660 -0.054 0.000 0.341 325 W C -1.451 174.974 176.519 -0.156 0.000 1.155 325 W CA -0.357 56.906 57.345 -0.137 0.000 1.165 325 W CB 2.540 31.895 29.460 -0.175 0.000 1.435 325 W HN 0.307 nan 8.180 nan 0.000 0.546 326 D N 3.070 122.979 120.400 -0.819 0.000 2.389 326 D HA 0.079 4.696 4.640 -0.038 0.000 0.256 326 D C 0.536 176.547 176.300 -0.483 0.000 1.239 326 D CA -0.098 53.602 54.000 -0.500 0.000 0.925 326 D CB 1.678 42.221 40.800 -0.428 0.000 1.145 326 D HN 0.520 nan 8.370 nan 0.000 0.542 327 Q N 2.419 122.152 119.800 -0.112 0.000 2.167 327 Q HA -0.163 4.154 4.340 -0.038 0.000 0.202 327 Q C 1.559 177.581 176.000 0.037 0.000 0.970 327 Q CA 1.186 57.044 55.803 0.092 0.000 0.855 327 Q CB 0.370 29.196 28.738 0.145 0.000 0.911 327 Q HN 0.583 nan 8.270 nan 0.000 0.438 328 Q N -0.344 119.444 119.800 -0.020 0.000 2.084 328 Q HA -0.173 4.145 4.340 -0.038 0.000 0.202 328 Q C 1.807 177.791 176.000 -0.028 0.000 0.978 328 Q CA 1.081 56.881 55.803 -0.005 0.000 0.844 328 Q CB 0.086 28.817 28.738 -0.012 0.000 0.898 328 Q HN 0.333 nan 8.270 nan 0.000 0.426 329 L N -0.479 120.687 121.223 -0.096 0.000 2.209 329 L HA 0.074 4.392 4.340 -0.038 0.000 0.207 329 L C 1.284 178.087 176.870 -0.112 0.000 1.094 329 L CA 1.432 56.204 54.840 -0.113 0.000 0.790 329 L CB 0.264 42.222 42.059 -0.170 0.000 0.932 329 L HN 0.271 nan 8.230 nan 0.000 0.447 330 L N -2.411 118.727 121.223 -0.141 0.000 3.086 330 L HA 0.456 4.773 4.340 -0.038 0.000 0.274 330 L C 1.123 178.150 176.870 0.261 0.000 1.184 330 L CA 0.190 54.994 54.840 -0.060 0.000 1.002 330 L CB 0.214 41.988 42.059 -0.474 0.000 1.383 330 L HN 0.252 nan 8.230 nan 0.000 0.582 331 G N 0.699 109.661 108.800 0.270 0.000 2.539 331 G HA2 -0.332 3.605 3.960 -0.038 0.000 0.256 331 G HA3 -0.332 3.605 3.960 -0.038 0.000 0.256 331 G C -1.140 174.112 174.900 0.588 0.000 1.233 331 G CA 0.151 45.472 45.100 0.367 0.000 0.936 331 G HN 0.168 nan 8.290 nan 0.000 0.571 332 W N 2.727 124.172 121.300 0.242 0.000 2.330 332 W HA 0.584 5.218 4.660 -0.044 0.000 0.286 332 W C -2.245 174.299 176.519 0.042 0.000 1.019 332 W CA -2.315 55.091 57.345 0.101 0.000 1.485 332 W CB -0.267 29.219 29.460 0.043 0.000 1.457 332 W HN 0.583 nan 8.180 nan 0.000 0.359 333 P HA 0.254 nan 4.420 nan 0.000 0.272 333 P C 0.814 178.213 177.300 0.166 0.000 1.230 333 P CA 0.220 63.461 63.100 0.236 0.000 0.788 333 P CB 0.923 32.775 31.700 0.254 0.000 0.949 334 A N 1.570 124.437 122.820 0.078 0.000 2.019 334 A HA -0.133 4.164 4.320 -0.038 0.000 0.219 334 A C 2.008 179.602 177.584 0.017 0.000 1.164 334 A CA 1.532 53.575 52.037 0.011 0.000 0.644 334 A CB -1.254 17.737 19.000 -0.015 0.000 0.805 334 A HN 0.447 nan 8.150 nan 0.000 0.449 335 V N -0.132 119.800 119.914 0.031 0.000 2.913 335 V HA 0.038 4.135 4.120 -0.038 0.000 0.260 335 V C 0.619 176.725 176.094 0.020 0.000 1.098 335 V CA 0.890 63.178 62.300 -0.019 0.000 1.121 335 V CB -0.406 31.415 31.823 -0.003 0.000 0.714 335 V HN 0.451 nan 8.190 nan 0.000 0.487 336 L N 0.965 122.210 121.223 0.037 0.000 2.259 336 L HA 0.417 4.734 4.340 -0.038 0.000 0.288 336 L C 1.350 178.341 176.870 0.202 0.000 1.051 336 L CA -0.177 54.675 54.840 0.020 0.000 0.824 336 L CB 0.905 42.763 42.059 -0.335 0.000 1.206 336 L HN 0.128 nan 8.230 nan 0.000 0.429 337 R N 1.546 122.135 120.500 0.148 0.000 2.193 337 R HA 0.097 4.415 4.340 -0.038 0.000 0.213 337 R C -0.015 176.427 176.300 0.236 0.000 1.055 337 R CA 0.734 56.932 56.100 0.164 0.000 0.995 337 R CB 0.236 30.576 30.300 0.067 0.000 0.893 337 R HN 0.516 nan 8.270 nan 0.000 0.459 338 K N 0.699 121.165 120.400 0.109 0.000 2.469 338 K HA 0.417 4.714 4.320 -0.038 0.000 0.254 338 K C -1.143 175.293 176.600 -0.273 0.000 0.939 338 K CA -0.599 55.689 56.287 0.002 0.000 0.812 338 K CB 2.588 35.069 32.500 -0.031 0.000 1.301 338 K HN -0.120 nan 8.250 nan 0.000 0.433 339 L N 3.537 124.490 121.223 -0.451 0.000 2.294 339 L HA 0.443 4.761 4.340 -0.038 0.000 0.283 339 L C 0.911 177.596 176.870 -0.308 0.000 1.015 339 L CA -0.449 54.070 54.840 -0.534 0.000 0.831 339 L CB 1.203 42.779 42.059 -0.805 0.000 1.217 339 L HN 0.561 nan 8.230 nan 0.000 0.420 340 R N 2.587 122.948 120.500 -0.232 0.000 2.123 340 R HA 0.222 4.539 4.340 -0.038 0.000 0.209 340 R C -0.187 176.138 176.300 0.041 0.000 1.078 340 R CA 0.659 56.674 56.100 -0.141 0.000 1.028 340 R CB 0.625 30.758 30.300 -0.279 0.000 0.939 340 R HN 0.369 nan 8.270 nan 0.000 0.463 341 F N 1.799 121.654 119.950 -0.158 0.000 2.653 341 F HA 0.287 4.791 4.527 -0.038 0.000 0.327 341 F C -1.055 174.662 175.800 -0.137 0.000 1.195 341 F CA -0.712 57.140 58.000 -0.247 0.000 0.993 341 F CB 1.848 40.708 39.000 -0.234 0.000 1.259 341 F HN -0.111 nan 8.300 nan 0.000 0.478 342 T N 2.483 116.795 114.554 -0.402 0.000 2.906 342 T HA 0.816 5.143 4.350 -0.038 0.000 0.295 342 T C -0.309 174.173 174.700 -0.364 0.000 1.075 342 T CA -0.848 61.081 62.100 -0.285 0.000 1.005 342 T CB 1.650 70.447 68.868 -0.117 0.000 1.136 342 T HN 0.812 nan 8.240 nan 0.000 0.498 343 A N 1.417 124.072 122.820 -0.275 0.000 2.445 343 A HA 0.569 4.867 4.320 -0.038 0.000 0.242 343 A C 0.260 177.768 177.584 -0.126 0.000 1.075 343 A CA -0.536 51.362 52.037 -0.232 0.000 0.777 343 A CB -0.072 18.809 19.000 -0.198 0.000 1.013 343 A HN 0.895 nan 8.150 nan 0.000 0.493 344 V N 4.664 124.536 119.914 -0.069 0.000 2.432 344 V HA 0.264 4.362 4.120 -0.038 0.000 0.275 344 V C -1.516 174.624 176.094 0.077 0.000 1.043 344 V CA -0.923 61.411 62.300 0.056 0.000 0.925 344 V CB 0.594 32.549 31.823 0.219 0.000 0.985 344 V HN 0.944 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.131 63.100 0.052 0.000 0.800 345 P CB 0.000 31.724 31.700 0.039 0.000 0.726