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 1zj3_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXXXERRFL 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 0.000 175.795 175.800 -0.009 0.000 0.967 62 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 62 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 63 M N 6.793 125.982 119.600 -0.684 0.000 2.190 63 M HA 0.491 4.971 4.480 0.000 0.000 0.312 63 M C -1.195 174.633 176.300 -0.786 0.000 0.990 63 M CA -0.761 54.205 55.300 -0.558 0.000 0.927 63 M CB 1.701 34.122 32.600 -0.299 0.000 1.571 63 M HN 0.396 nan 8.290 nan 0.000 0.427 64 V N 3.295 122.874 119.914 -0.558 0.000 3.096 64 V HA 0.152 4.272 4.120 0.000 0.000 0.306 64 V C 0.879 176.839 176.094 -0.223 0.000 1.088 64 V CA -0.332 61.744 62.300 -0.372 0.000 1.129 64 V CB 1.068 32.799 31.823 -0.152 0.000 1.014 64 V HN 1.001 nan 8.190 nan 0.000 0.486 65 S N 3.992 119.612 115.700 -0.132 0.000 2.576 65 S HA 0.437 4.907 4.470 0.000 0.000 0.276 65 S C -0.397 174.176 174.600 -0.045 0.000 1.339 65 S CA -0.665 57.491 58.200 -0.074 0.000 1.039 65 S CB 0.241 63.423 63.200 -0.029 0.000 0.902 65 S HN 0.459 nan 8.310 nan 0.000 0.516 66 L N 2.892 124.099 121.223 -0.027 0.000 2.436 66 L HA 0.424 4.764 4.340 0.000 0.000 0.265 66 L C -1.362 175.516 176.870 0.013 0.000 1.168 66 L CA -1.740 53.098 54.840 -0.003 0.000 0.815 66 L CB 0.094 42.163 42.059 0.016 0.000 1.109 66 L HN 0.648 nan 8.230 nan 0.000 0.462 67 P HA 0.165 nan 4.420 nan 0.000 0.281 67 P C -1.041 176.281 177.300 0.036 0.000 1.281 67 P CA -0.904 62.210 63.100 0.024 0.000 0.811 67 P CB 0.702 32.416 31.700 0.023 0.000 1.154 68 R N 1.095 121.610 120.500 0.025 0.000 2.538 68 R HA 0.237 4.577 4.340 0.000 0.000 0.282 68 R C -0.536 175.785 176.300 0.034 0.000 1.009 68 R CA 0.496 56.607 56.100 0.018 0.000 1.063 68 R CB -0.125 30.176 30.300 0.001 0.000 0.945 68 R HN 0.463 nan 8.270 nan 0.000 0.414 69 M N 4.100 123.723 119.600 0.039 0.000 2.446 69 M HA 0.295 4.775 4.480 0.000 0.000 0.294 69 M C -1.331 174.929 176.300 -0.067 0.000 1.158 69 M CA -1.069 54.282 55.300 0.086 0.000 0.899 69 M CB 2.726 35.497 32.600 0.286 0.000 1.687 69 M HN 0.272 nan 8.290 nan 0.000 0.455 70 V N 3.791 123.684 119.914 -0.034 0.000 2.334 70 V HA 0.593 4.713 4.120 0.000 0.000 0.281 70 V C -1.297 174.768 176.094 -0.049 0.000 1.016 70 V CA -0.467 61.744 62.300 -0.147 0.000 0.832 70 V CB 0.587 32.369 31.823 -0.067 0.000 0.999 70 V HN 0.801 nan 8.190 nan 0.000 0.439 71 Y N 3.479 123.779 120.300 -0.000 0.000 2.638 71 Y HA 0.830 5.380 4.550 -0.000 0.000 0.335 71 Y C -2.929 172.968 175.900 -0.004 0.000 1.155 71 Y CA -3.494 54.605 58.100 -0.002 0.000 1.046 71 Y CB 0.100 38.561 38.460 0.002 0.000 1.303 71 Y HN 0.405 nan 8.280 nan 0.000 0.460 72 P HA 0.053 nan 4.420 nan 0.000 0.262 72 P C -0.840 176.570 177.300 0.183 0.000 1.182 72 P CA -0.117 63.060 63.100 0.128 0.000 0.761 72 P CB 0.599 32.355 31.700 0.092 0.000 0.795 73 Q N 4.597 124.445 119.800 0.080 0.000 2.311 73 Q HA 0.118 4.458 4.340 0.000 0.000 0.272 73 Q C -1.824 174.229 176.000 0.088 0.000 1.012 73 Q CA -1.575 54.278 55.803 0.083 0.000 0.891 73 Q CB 0.283 29.035 28.738 0.024 0.000 1.201 73 Q HN 0.344 nan 8.270 nan 0.000 0.391 74 P HA 0.086 nan 4.420 nan 0.000 0.271 74 P C -1.245 176.080 177.300 0.041 0.000 1.216 74 P CA -0.112 63.027 63.100 0.066 0.000 0.776 74 P CB 0.692 32.433 31.700 0.067 0.000 0.881 75 K N 2.293 122.709 120.400 0.026 0.000 2.334 75 K HA 0.217 4.537 4.320 0.000 0.000 0.265 75 K C 0.890 177.498 176.600 0.013 0.000 1.039 75 K CA -0.448 55.848 56.287 0.016 0.000 0.920 75 K CB 0.235 32.740 32.500 0.009 0.000 1.160 75 K HN 0.067 nan 8.250 nan 0.000 0.451 76 V N 4.426 124.349 119.914 0.015 0.000 2.380 76 V HA -0.232 3.888 4.120 0.000 0.000 0.251 76 V C 1.397 177.496 176.094 0.008 0.000 1.063 76 V CA 1.669 63.977 62.300 0.013 0.000 1.055 76 V CB -0.495 31.336 31.823 0.014 0.000 0.657 76 V HN 0.689 nan 8.190 nan 0.000 0.455 77 L N -0.237 120.989 121.223 0.005 0.000 2.728 77 L HA 0.206 4.546 4.340 0.000 0.000 0.235 77 L C 0.078 176.946 176.870 -0.002 0.000 1.197 77 L CA 0.197 55.038 54.840 0.002 0.000 0.992 77 L CB -0.214 41.846 42.059 0.001 0.000 1.263 77 L HN 0.221 nan 8.230 nan 0.000 0.484 78 T N 1.311 115.864 114.554 -0.002 0.000 3.038 78 T HA 0.281 4.631 4.350 0.000 0.000 0.344 78 T C -2.379 172.315 174.700 -0.010 0.000 1.054 78 T CA -0.942 61.154 62.100 -0.008 0.000 1.092 78 T CB 1.721 70.584 68.868 -0.008 0.000 1.031 78 T HN -0.047 nan 8.240 nan 0.000 0.482 79 P HA 0.150 nan 4.420 nan 0.000 0.269 79 P C 0.722 178.006 177.300 -0.027 0.000 1.209 79 P CA -0.348 62.741 63.100 -0.018 0.000 0.776 79 P CB 0.769 32.455 31.700 -0.023 0.000 0.876 80 C N 2.044 121.329 119.300 -0.024 0.000 2.440 80 C HA -0.072 4.388 4.460 0.000 0.000 0.282 80 C C 1.379 176.333 174.990 -0.059 0.000 1.223 80 C CA 0.708 59.707 59.018 -0.032 0.000 1.744 80 C CB -0.990 26.742 27.740 -0.014 0.000 2.061 80 C HN 0.542 nan 8.230 nan 0.000 0.456 81 R N 0.527 120.978 120.500 -0.082 0.000 2.670 81 R HA 0.324 4.664 4.340 0.000 0.000 0.289 81 R C -0.065 176.162 176.300 -0.122 0.000 0.965 81 R CA -0.285 55.736 56.100 -0.133 0.000 0.899 81 R CB 1.103 31.263 30.300 -0.234 0.000 1.173 81 R HN 0.485 nan 8.270 nan 0.000 0.456 82 K N 0.560 120.891 120.400 -0.114 0.000 2.374 82 K HA 0.025 4.345 4.320 0.000 0.000 0.202 82 K C 0.292 176.830 176.600 -0.103 0.000 1.040 82 K CA 0.226 56.460 56.287 -0.088 0.000 1.085 82 K CB 0.673 33.136 32.500 -0.062 0.000 0.873 82 K HN 0.509 nan 8.250 nan 0.000 0.539 83 D N 0.577 120.885 120.400 -0.153 0.000 2.367 83 D HA -0.028 4.612 4.640 0.000 0.000 0.207 83 D C 0.705 176.870 176.300 -0.225 0.000 1.034 83 D CA 0.118 54.022 54.000 -0.159 0.000 0.861 83 D CB 0.219 40.923 40.800 -0.159 0.000 0.943 83 D HN 0.008 nan 8.370 nan 0.000 0.515 84 V N -2.605 117.115 119.914 -0.324 0.000 3.159 84 V HA 0.533 4.653 4.120 0.000 0.000 0.308 84 V C -0.939 175.019 176.094 -0.228 0.000 1.190 84 V CA -1.511 60.547 62.300 -0.404 0.000 1.037 84 V CB 2.099 33.240 31.823 -1.136 0.000 1.060 84 V HN -0.024 nan 8.190 nan 0.000 0.437 85 L N 3.130 124.331 121.223 -0.035 0.000 2.319 85 L HA 0.572 4.912 4.340 0.000 0.000 0.280 85 L C 0.862 177.836 176.870 0.173 0.000 1.099 85 L CA 0.754 55.647 54.840 0.087 0.000 0.828 85 L CB 1.521 43.692 42.059 0.187 0.000 1.150 85 L HN 0.912 nan 8.230 nan 0.000 0.442 86 V N 3.417 123.400 119.914 0.115 0.000 3.578 86 V HA 0.407 4.527 4.120 0.000 0.000 0.290 86 V C 0.128 176.291 176.094 0.116 0.000 1.376 86 V CA 0.139 62.552 62.300 0.188 0.000 1.083 86 V CB 0.297 32.194 31.823 0.124 0.000 0.911 86 V HN 0.486 nan 8.190 nan 0.000 0.433 87 V N 1.278 121.228 119.914 0.060 0.000 2.851 87 V HA 0.659 4.779 4.120 0.000 0.000 0.307 87 V C 0.166 176.213 176.094 -0.078 0.000 1.129 87 V CA 0.498 62.788 62.300 -0.018 0.000 0.932 87 V CB 2.400 34.214 31.823 -0.015 0.000 1.024 87 V HN 0.667 nan 8.190 nan 0.000 0.426 88 T N 3.761 118.163 114.554 -0.253 0.000 2.816 88 T HA 0.461 4.811 4.350 0.000 0.000 0.282 88 T C -1.945 172.502 174.700 -0.423 0.000 0.993 88 T CA -1.211 60.602 62.100 -0.477 0.000 0.994 88 T CB 1.246 69.320 68.868 -1.323 0.000 1.025 88 T HN 0.522 nan 8.240 nan 0.000 0.529 89 P HA 0.083 nan 4.420 nan 0.000 0.228 89 P C 0.283 177.649 177.300 0.111 0.000 1.151 89 P CA 0.600 63.685 63.100 -0.023 0.000 0.770 89 P CB -0.171 31.603 31.700 0.123 0.000 0.786 90 W N -1.793 119.570 121.300 0.104 0.000 3.067 90 W HA 0.510 5.169 4.660 -0.000 0.000 0.417 90 W C -0.356 176.213 176.519 0.084 0.000 1.029 90 W CA -0.588 56.806 57.345 0.082 0.000 1.992 90 W CB -0.957 28.550 29.460 0.079 0.000 1.122 90 W HN -0.334 nan 8.180 nan 0.000 0.681 91 L N 0.673 121.857 121.223 -0.065 0.000 3.717 91 L HA -0.249 4.091 4.340 0.000 0.000 0.411 91 L C 0.475 177.321 176.870 -0.040 0.000 1.233 91 L CA 0.611 55.429 54.840 -0.037 0.000 0.917 91 L CB -2.137 39.953 42.059 0.051 0.000 1.902 91 L HN 0.411 nan 8.230 nan 0.000 0.894 92 A N -0.456 122.247 122.820 -0.194 0.000 2.292 92 A HA 0.795 5.115 4.320 0.000 0.000 0.319 92 A C -2.211 175.322 177.584 -0.085 0.000 1.206 92 A CA -1.455 50.546 52.037 -0.059 0.000 0.835 92 A CB 0.743 19.768 19.000 0.041 0.000 1.164 92 A HN 0.014 nan 8.150 nan 0.000 0.505 93 P HA 0.243 nan 4.420 nan 0.000 0.269 93 P C -0.779 176.497 177.300 -0.040 0.000 1.209 93 P CA 0.262 63.354 63.100 -0.013 0.000 0.776 93 P CB 0.485 32.187 31.700 0.003 0.000 0.876 94 I N 2.401 122.970 120.570 -0.001 0.000 2.330 94 I HA 0.168 4.338 4.170 0.000 0.000 0.289 94 I C -0.237 175.861 176.117 -0.032 0.000 1.001 94 I CA -1.057 60.206 61.300 -0.062 0.000 1.193 94 I CB 1.495 39.519 38.000 0.041 0.000 1.345 94 I HN -0.034 nan 8.210 nan 0.000 0.461 95 V N 6.327 126.110 119.914 -0.218 0.000 2.397 95 V HA 0.099 4.219 4.120 0.000 0.000 0.262 95 V C -0.622 175.417 176.094 -0.091 0.000 1.047 95 V CA -0.068 62.163 62.300 -0.115 0.000 1.003 95 V CB -0.659 30.977 31.823 -0.311 0.000 1.037 95 V HN 0.571 nan 8.190 nan 0.000 0.480 96 W N 1.962 123.376 121.300 0.189 0.000 2.864 96 W HA 0.579 5.239 4.660 0.000 0.000 0.343 96 W C 0.116 176.724 176.519 0.149 0.000 1.109 96 W CA -1.018 56.417 57.345 0.151 0.000 1.192 96 W CB 1.143 30.629 29.460 0.044 0.000 1.426 96 W HN 0.424 nan 8.180 nan 0.000 0.529 97 E N 0.680 121.070 120.200 0.317 0.000 2.415 97 E HA 0.376 4.726 4.350 0.000 0.000 0.263 97 E C 1.020 177.583 176.600 -0.062 0.000 0.995 97 E CA 1.924 58.338 56.400 0.023 0.000 0.915 97 E CB 0.444 30.155 29.700 0.018 0.000 0.951 97 E HN 0.681 nan 8.360 nan 0.000 0.449 98 G N 2.799 111.432 108.800 -0.278 0.000 2.238 98 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 98 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 98 G C 1.004 175.819 174.900 -0.142 0.000 0.996 98 G CA 0.702 45.688 45.100 -0.190 0.000 0.632 98 G HN 0.814 nan 8.290 nan 0.000 0.503 99 T N -1.126 113.385 114.554 -0.071 0.000 3.067 99 T HA 0.528 4.878 4.350 0.000 0.000 0.257 99 T C 0.756 175.519 174.700 0.104 0.000 1.105 99 T CA 1.061 63.202 62.100 0.068 0.000 1.104 99 T CB -0.171 68.830 68.868 0.221 0.000 0.925 99 T HN 1.349 nan 8.240 nan 0.000 0.498 100 F N 0.202 120.157 119.950 0.008 0.000 2.563 100 F HA 0.676 5.204 4.527 0.000 0.000 0.316 100 F C -0.754 175.014 175.800 -0.054 0.000 1.076 100 F CA -2.080 55.905 58.000 -0.024 0.000 0.921 100 F CB 1.150 40.139 39.000 -0.018 0.000 1.209 100 F HN -0.089 nan 8.300 nan 0.000 0.462 101 N N 3.027 121.782 118.700 0.090 0.000 2.527 101 N HA 0.257 4.997 4.740 0.000 0.000 0.236 101 N C 0.618 176.193 175.510 0.107 0.000 0.999 101 N CA -0.541 52.494 53.050 -0.024 0.000 0.935 101 N CB 0.877 39.258 38.487 -0.177 0.000 1.132 101 N HN 0.835 nan 8.380 nan 0.000 0.511 102 I N 3.323 123.998 120.570 0.176 0.000 2.567 102 I HA -0.195 3.975 4.170 0.000 0.000 0.257 102 I C 1.163 177.330 176.117 0.084 0.000 1.184 102 I CA 1.369 62.781 61.300 0.187 0.000 1.451 102 I CB -0.120 37.951 38.000 0.118 0.000 1.089 102 I HN 0.663 nan 8.210 nan 0.000 0.441 103 D N 0.304 120.723 120.400 0.031 0.000 2.117 103 D HA -0.136 4.504 4.640 0.000 0.000 0.198 103 D C 2.328 178.641 176.300 0.021 0.000 0.982 103 D CA 1.567 55.583 54.000 0.027 0.000 0.828 103 D CB -0.136 40.674 40.800 0.017 0.000 0.967 103 D HN 0.387 nan 8.370 nan 0.000 0.464 104 I N 0.672 121.218 120.570 -0.040 0.000 2.202 104 I HA -0.220 3.950 4.170 0.000 0.000 0.242 104 I C 2.445 178.582 176.117 0.034 0.000 1.091 104 I CA 0.701 61.971 61.300 -0.049 0.000 1.368 104 I CB -0.200 37.699 38.000 -0.168 0.000 1.058 104 I HN -0.045 nan 8.210 nan 0.000 0.410 105 L N 0.400 121.668 121.223 0.074 0.000 2.046 105 L HA -0.203 4.137 4.340 0.000 0.000 0.208 105 L C 2.325 179.349 176.870 0.257 0.000 1.077 105 L CA 1.143 56.082 54.840 0.166 0.000 0.747 105 L CB -0.793 41.334 42.059 0.113 0.000 0.896 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 N N -0.174 118.640 118.700 0.190 0.000 2.120 106 N HA -0.177 4.563 4.740 0.000 0.000 0.188 106 N C 1.803 177.457 175.510 0.240 0.000 1.024 106 N CA 1.076 54.287 53.050 0.268 0.000 0.852 106 N CB -0.112 38.490 38.487 0.192 0.000 1.003 106 N HN 0.322 nan 8.380 nan 0.000 0.424 107 E N 1.239 121.519 120.200 0.134 0.000 2.051 107 E HA -0.163 4.187 4.350 0.000 0.000 0.192 107 E C 1.941 178.583 176.600 0.069 0.000 0.991 107 E CA 0.922 57.371 56.400 0.082 0.000 0.799 107 E CB -0.212 29.517 29.700 0.049 0.000 0.748 107 E HN 0.523 nan 8.360 nan 0.000 0.449 108 Q N -0.542 119.286 119.800 0.046 0.000 2.061 108 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 108 Q C 2.117 178.038 176.000 -0.131 0.000 0.984 108 Q CA 1.487 57.240 55.803 -0.083 0.000 0.846 108 Q CB -0.244 28.388 28.738 -0.177 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N -0.026 119.947 119.950 0.038 0.000 2.293 109 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 109 F C 2.376 178.257 175.800 0.134 0.000 1.089 109 F CA 0.545 58.580 58.000 0.058 0.000 1.377 109 F CB 0.108 39.077 39.000 -0.051 0.000 1.051 109 F HN -0.084 nan 8.300 nan 0.000 0.511 110 R N 0.418 121.105 120.500 0.312 0.000 2.092 110 R HA -0.015 4.325 4.340 0.000 0.000 0.231 110 R C 2.162 178.514 176.300 0.086 0.000 1.119 110 R CA 0.834 57.034 56.100 0.166 0.000 0.970 110 R CB -1.094 29.232 30.300 0.043 0.000 0.864 110 R HN 0.336 nan 8.270 nan 0.000 0.440 111 L N 1.040 122.293 121.223 0.050 0.000 2.450 111 L HA -0.139 4.201 4.340 0.000 0.000 0.224 111 L C 1.556 178.429 176.870 0.004 0.000 1.149 111 L CA 0.984 55.828 54.840 0.007 0.000 0.816 111 L CB -0.140 41.900 42.059 -0.033 0.000 0.932 111 L HN 0.067 nan 8.230 nan 0.000 0.449 112 Q N -0.701 119.116 119.800 0.029 0.000 2.247 112 Q HA 0.051 4.391 4.340 0.000 0.000 0.211 112 Q C 0.124 176.175 176.000 0.086 0.000 0.861 112 Q CA -0.075 55.749 55.803 0.036 0.000 0.949 112 Q CB 0.124 28.868 28.738 0.010 0.000 1.115 112 Q HN 0.458 nan 8.270 nan 0.000 0.507 113 N N 1.414 120.174 118.700 0.100 0.000 2.714 113 N HA -0.145 4.595 4.740 0.000 0.000 0.252 113 N C -0.954 174.642 175.510 0.145 0.000 1.014 113 N CA 0.129 53.242 53.050 0.106 0.000 0.735 113 N CB -0.306 38.224 38.487 0.071 0.000 0.924 113 N HN 0.087 nan 8.380 nan 0.000 0.540 114 T N 1.297 115.982 114.554 0.218 0.000 2.902 114 T HA 0.077 4.427 4.350 0.000 0.000 0.301 114 T C 0.335 175.160 174.700 0.207 0.000 1.012 114 T CA 0.382 62.640 62.100 0.263 0.000 1.151 114 T CB 1.061 70.170 68.868 0.401 0.000 0.946 114 T HN 0.118 nan 8.240 nan 0.000 0.542 115 T N 4.211 118.880 114.554 0.191 0.000 2.779 115 T HA 0.544 4.894 4.350 0.000 0.000 0.280 115 T C -0.140 174.667 174.700 0.179 0.000 0.987 115 T CA -0.532 61.661 62.100 0.155 0.000 0.966 115 T CB 0.502 69.458 68.868 0.147 0.000 0.933 115 T HN 0.303 nan 8.240 nan 0.000 0.442 116 I N 2.587 123.232 120.570 0.125 0.000 2.354 116 I HA 0.537 4.707 4.170 0.000 0.000 0.292 116 I C 0.855 177.076 176.117 0.173 0.000 0.989 116 I CA -0.324 61.061 61.300 0.141 0.000 1.188 116 I CB 1.577 39.580 38.000 0.005 0.000 1.342 116 I HN 0.698 nan 8.210 nan 0.000 0.457 117 G N 5.813 114.735 108.800 0.205 0.000 2.348 117 G HA2 0.598 4.558 3.960 0.000 0.000 0.312 117 G HA3 0.598 4.558 3.960 0.000 0.000 0.312 117 G C -1.338 173.681 174.900 0.198 0.000 1.126 117 G CA -0.379 44.878 45.100 0.262 0.000 0.865 117 G HN 0.451 nan 8.290 nan 0.000 0.474 118 L N 2.824 124.167 121.223 0.200 0.000 2.319 118 L HA 0.627 4.967 4.340 0.000 0.000 0.281 118 L C 0.511 177.523 176.870 0.236 0.000 1.005 118 L CA -0.535 54.376 54.840 0.118 0.000 0.828 118 L CB 1.679 43.693 42.059 -0.075 0.000 1.227 118 L HN 0.601 nan 8.230 nan 0.000 0.415 119 T N 2.150 116.804 114.554 0.166 0.000 2.867 119 T HA 0.765 5.115 4.350 0.000 0.000 0.282 119 T C -0.623 174.193 174.700 0.194 0.000 1.000 119 T CA -0.749 61.501 62.100 0.250 0.000 1.042 119 T CB 1.677 70.698 68.868 0.255 0.000 0.973 119 T HN 0.532 nan 8.240 nan 0.000 0.465 120 V N 3.277 123.298 119.914 0.178 0.000 2.932 120 V HA 0.666 4.786 4.120 0.000 0.000 0.307 120 V C -1.916 174.229 176.094 0.085 0.000 1.147 120 V CA -1.133 61.211 62.300 0.072 0.000 0.951 120 V CB 1.877 33.545 31.823 -0.259 0.000 1.031 120 V HN 0.915 nan 8.190 nan 0.000 0.426 121 F N 4.577 124.526 119.950 -0.002 0.000 2.436 121 F HA 0.827 5.354 4.527 0.000 0.000 0.340 121 F C 0.550 176.327 175.800 -0.038 0.000 1.113 121 F CA -0.340 57.686 58.000 0.044 0.000 1.022 121 F CB 2.084 41.075 39.000 -0.014 0.000 1.128 121 F HN 0.629 nan 8.300 nan 0.000 0.466 122 A N 5.571 128.480 122.820 0.148 0.000 2.545 122 A HA 0.712 5.032 4.320 0.000 0.000 0.300 122 A C -1.140 176.561 177.584 0.195 0.000 1.252 122 A CA -0.440 51.686 52.037 0.149 0.000 0.753 122 A CB -0.006 19.054 19.000 0.100 0.000 1.144 122 A HN 0.496 nan 8.150 nan 0.000 0.457 123 I N 1.669 122.391 120.570 0.253 0.000 2.562 123 I HA 0.456 4.626 4.170 0.000 0.000 0.301 123 I C 0.745 177.015 176.117 0.256 0.000 1.003 123 I CA -0.335 61.103 61.300 0.229 0.000 1.127 123 I CB 1.323 39.447 38.000 0.207 0.000 1.304 123 I HN 0.936 nan 8.210 nan 0.000 0.446 124 K N 3.160 123.655 120.400 0.158 0.000 1.791 124 K HA -0.307 4.013 4.320 0.000 0.000 0.140 124 K C 1.250 177.897 176.600 0.079 0.000 1.312 124 K CA 1.956 58.306 56.287 0.104 0.000 0.382 124 K CB -0.862 31.697 32.500 0.097 0.000 0.635 124 K HN 0.777 nan 8.250 nan 0.000 0.838 125 K N 0.508 120.908 120.400 0.000 0.000 2.360 125 K HA -0.127 4.193 4.320 0.000 0.000 0.201 125 K C 1.779 178.378 176.600 -0.002 0.000 1.046 125 K CA 2.023 58.273 56.287 -0.061 0.000 0.945 125 K CB -0.211 32.197 32.500 -0.153 0.000 0.750 125 K HN 0.390 nan 8.250 nan 0.000 0.464 126 Y N 1.949 122.373 120.300 0.205 0.000 2.574 126 Y HA -0.108 4.442 4.550 0.000 0.000 0.294 126 Y C 2.294 178.366 175.900 0.288 0.000 1.142 126 Y CA 0.641 58.944 58.100 0.339 0.000 1.314 126 Y CB -0.297 38.264 38.460 0.167 0.000 0.991 126 Y HN 0.044 nan 8.280 nan 0.000 0.555 127 V N -2.808 117.262 119.914 0.261 0.000 2.913 127 V HA -0.141 3.979 4.120 0.000 0.000 0.260 127 V C 2.150 178.308 176.094 0.107 0.000 1.098 127 V CA 1.387 63.782 62.300 0.159 0.000 1.121 127 V CB -1.267 30.610 31.823 0.091 0.000 0.714 127 V HN 0.272 nan 8.190 nan 0.000 0.487 128 A N -0.372 122.474 122.820 0.044 0.000 2.168 128 A HA 0.152 4.472 4.320 0.000 0.000 0.215 128 A C 1.759 179.237 177.584 -0.176 0.000 1.152 128 A CA 1.238 53.201 52.037 -0.123 0.000 0.716 128 A CB -0.776 18.058 19.000 -0.277 0.000 0.794 128 A HN 0.597 nan 8.150 nan 0.000 0.465 129 F N -0.719 119.276 119.950 0.076 0.000 2.754 129 F HA 0.192 4.719 4.527 -0.000 0.000 0.297 129 F C 1.728 177.596 175.800 0.114 0.000 1.122 129 F CA 0.126 58.184 58.000 0.098 0.000 1.400 129 F CB -0.182 38.891 39.000 0.122 0.000 1.117 129 F HN 0.089 nan 8.300 nan 0.000 0.587 130 L N 0.249 121.609 121.223 0.228 0.000 2.042 130 L HA -0.262 4.078 4.340 0.000 0.000 0.210 130 L C 2.601 179.580 176.870 0.181 0.000 1.076 130 L CA 1.541 56.485 54.840 0.174 0.000 0.749 130 L CB -0.541 41.569 42.059 0.085 0.000 0.893 130 L HN 0.101 nan 8.230 nan 0.000 0.432 131 K N 0.308 120.777 120.400 0.115 0.000 2.009 131 K HA -0.258 4.062 4.320 0.000 0.000 0.210 131 K C 2.151 178.819 176.600 0.114 0.000 1.049 131 K CA 1.749 58.084 56.287 0.080 0.000 0.929 131 K CB -0.208 32.316 32.500 0.039 0.000 0.714 131 K HN 0.075 nan 8.250 nan 0.000 0.440 132 L N 0.651 121.964 121.223 0.149 0.000 2.093 132 L HA -0.074 4.266 4.340 0.000 0.000 0.208 132 L C 2.018 179.028 176.870 0.232 0.000 1.085 132 L CA 1.470 56.410 54.840 0.167 0.000 0.755 132 L CB -0.633 41.529 42.059 0.170 0.000 0.904 132 L HN 0.272 nan 8.230 nan 0.000 0.435 133 F N -0.282 119.762 119.950 0.157 0.000 2.069 133 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 133 F C 2.060 177.964 175.800 0.174 0.000 1.113 133 F CA 2.057 60.182 58.000 0.208 0.000 1.214 133 F CB -0.296 38.810 39.000 0.176 0.000 0.978 133 F HN 0.028 nan 8.300 nan 0.000 0.474 134 L N -0.042 121.304 121.223 0.206 0.000 2.056 134 L HA -0.184 4.156 4.340 0.000 0.000 0.207 134 L C 2.406 179.218 176.870 -0.098 0.000 1.078 134 L CA 1.601 56.394 54.840 -0.078 0.000 0.749 134 L CB -0.833 41.147 42.059 -0.133 0.000 0.901 134 L HN 0.203 nan 8.230 nan 0.000 0.433 135 E N -0.209 119.984 120.200 -0.011 0.000 2.077 135 E HA -0.209 4.141 4.350 0.000 0.000 0.193 135 E C 2.157 178.758 176.600 0.001 0.000 0.989 135 E CA 1.951 58.348 56.400 -0.005 0.000 0.800 135 E CB -0.080 29.635 29.700 0.025 0.000 0.746 135 E HN 0.597 nan 8.360 nan 0.000 0.452 136 T N -1.275 113.314 114.554 0.059 0.000 2.985 136 T HA 0.087 4.437 4.350 0.000 0.000 0.266 136 T C 2.022 176.739 174.700 0.028 0.000 1.076 136 T CA 0.744 62.928 62.100 0.141 0.000 1.135 136 T CB 0.004 69.058 68.868 0.309 0.000 0.890 136 T HN 0.129 nan 8.240 nan 0.000 0.480 137 A N 1.857 124.576 122.820 -0.169 0.000 1.930 137 A HA -0.038 4.282 4.320 0.000 0.000 0.217 137 A C 2.423 179.876 177.584 -0.219 0.000 1.175 137 A CA 1.123 52.816 52.037 -0.573 0.000 0.627 137 A CB -0.491 18.188 19.000 -0.535 0.000 0.815 137 A HN 0.395 nan 8.150 nan 0.000 0.443 138 E N 0.261 120.413 120.200 -0.081 0.000 2.204 138 E HA -0.145 4.205 4.350 0.000 0.000 0.195 138 E C 1.726 178.261 176.600 -0.108 0.000 0.990 138 E CA 1.137 57.520 56.400 -0.028 0.000 0.821 138 E CB -0.152 29.538 29.700 -0.016 0.000 0.750 138 E HN 0.676 nan 8.360 nan 0.000 0.477 139 K N -0.757 119.528 120.400 -0.192 0.000 2.262 139 K HA 0.024 4.344 4.320 0.000 0.000 0.200 139 K C 1.479 177.778 176.600 -0.502 0.000 1.049 139 K CA 0.592 56.663 56.287 -0.360 0.000 0.979 139 K CB 0.329 32.533 32.500 -0.492 0.000 0.773 139 K HN 0.177 nan 8.250 nan 0.000 0.474 140 H N -1.942 117.067 119.070 -0.103 0.000 3.457 140 H HA 0.105 4.661 4.556 0.000 0.000 0.255 140 H C -0.548 174.626 175.328 -0.256 0.000 1.082 140 H CA -0.300 55.680 56.048 -0.113 0.000 1.189 140 H CB 0.427 30.193 29.762 0.007 0.000 1.511 140 H HN -0.027 nan 8.280 nan 0.000 0.527 141 F N 3.587 123.242 119.950 -0.491 0.000 2.371 141 F HA 0.250 4.777 4.527 -0.000 0.000 0.363 141 F C 0.710 176.298 175.800 -0.353 0.000 1.122 141 F CA -0.701 56.953 58.000 -0.576 0.000 1.129 141 F CB 0.433 38.869 39.000 -0.940 0.000 1.173 141 F HN -0.046 nan 8.300 nan 0.000 0.489 142 M N 4.880 123.966 119.600 -0.858 0.000 2.333 142 M HA -0.188 4.292 4.480 0.000 0.000 0.199 142 M C -0.506 175.666 176.300 -0.213 0.000 0.376 142 M CA 0.347 55.265 55.300 -0.638 0.000 0.440 142 M CB -2.889 29.164 32.600 -0.912 0.000 1.506 142 M HN 0.161 nan 8.290 nan 0.000 0.889 143 V N 0.383 120.213 119.914 -0.140 0.000 2.540 143 V HA 0.373 4.493 4.120 0.000 0.000 0.297 143 V C 1.701 177.777 176.094 -0.031 0.000 1.024 143 V CA 1.514 63.776 62.300 -0.064 0.000 1.105 143 V CB 0.745 32.540 31.823 -0.046 0.000 0.938 143 V HN 0.948 nan 8.190 nan 0.000 0.482 144 G N 3.691 112.438 108.800 -0.087 0.000 2.232 144 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 144 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 144 G C -0.047 174.642 174.900 -0.351 0.000 0.996 144 G CA 0.133 45.114 45.100 -0.199 0.000 0.626 144 G HN 0.792 nan 8.290 nan 0.000 0.509 145 H N 0.022 119.032 119.070 -0.100 0.000 2.615 145 H HA 0.746 5.302 4.556 0.000 0.000 0.346 145 H C 0.614 175.889 175.328 -0.089 0.000 1.200 145 H CA -0.730 55.263 56.048 -0.091 0.000 1.264 145 H CB 0.683 30.360 29.762 -0.142 0.000 1.699 145 H HN 0.191 nan 8.280 nan 0.000 0.567 146 R N 0.967 121.512 120.500 0.075 0.000 2.347 146 R HA 0.352 4.692 4.340 0.000 0.000 0.304 146 R C -1.008 175.295 176.300 0.004 0.000 1.072 146 R CA -0.272 55.843 56.100 0.025 0.000 0.980 146 R CB 0.492 30.821 30.300 0.049 0.000 0.986 146 R HN 0.190 nan 8.270 nan 0.000 0.448 147 V N 2.975 122.855 119.914 -0.056 0.000 2.656 147 V HA 0.223 4.343 4.120 0.000 0.000 0.307 147 V C -0.776 175.229 176.094 -0.149 0.000 1.051 147 V CA -0.785 61.444 62.300 -0.119 0.000 0.893 147 V CB 1.852 33.523 31.823 -0.253 0.000 0.999 147 V HN 0.785 nan 8.190 nan 0.000 0.426 148 H N 3.586 122.525 119.070 -0.218 0.000 2.800 148 H HA 0.544 5.100 4.556 -0.000 0.000 0.322 148 H C -1.451 173.648 175.328 -0.382 0.000 0.979 148 H CA -0.576 55.302 56.048 -0.283 0.000 1.277 148 H CB 0.931 30.573 29.762 -0.200 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.907 124.201 120.300 -0.010 0.000 2.304 149 Y HA 0.156 4.707 4.550 0.000 0.000 0.328 149 Y C -0.672 175.084 175.900 -0.240 0.000 1.123 149 Y CA -0.352 57.724 58.100 -0.041 0.000 1.218 149 Y CB 0.717 39.183 38.460 0.010 0.000 1.207 149 Y HN 0.570 nan 8.280 nan 0.000 0.495 150 Y N 1.671 122.078 120.300 0.178 0.000 2.376 150 Y HA 0.467 5.017 4.550 -0.000 0.000 0.326 150 Y C -0.740 175.030 175.900 -0.215 0.000 0.970 150 Y CA -1.070 56.985 58.100 -0.074 0.000 1.248 150 Y CB 1.204 39.643 38.460 -0.035 0.000 1.117 150 Y HN 0.242 nan 8.280 nan 0.000 0.476 151 V N 5.227 125.032 119.914 -0.181 0.000 2.333 151 V HA 0.275 4.395 4.120 0.000 0.000 0.274 151 V C -0.544 175.324 176.094 -0.377 0.000 1.028 151 V CA -0.775 61.407 62.300 -0.197 0.000 0.851 151 V CB 0.060 31.823 31.823 -0.101 0.000 1.000 151 V HN 0.476 nan 8.190 nan 0.000 0.456 152 F N 3.442 123.220 119.950 -0.288 0.000 2.404 152 F HA 0.620 5.147 4.527 0.000 0.000 0.358 152 F C 0.628 176.316 175.800 -0.187 0.000 1.120 152 F CA 0.088 57.873 58.000 -0.358 0.000 1.144 152 F CB 1.703 40.143 39.000 -0.933 0.000 1.133 152 F HN 0.464 nan 8.300 nan 0.000 0.495 153 T N 1.187 115.776 114.554 0.059 0.000 2.843 153 T HA 0.221 4.571 4.350 0.000 0.000 0.302 153 T C -0.027 174.723 174.700 0.084 0.000 1.232 153 T CA -0.735 61.413 62.100 0.080 0.000 1.009 153 T CB 1.286 70.181 68.868 0.045 0.000 1.254 153 T HN 0.625 nan 8.240 nan 0.000 0.504 154 D N 1.208 121.662 120.400 0.090 0.000 2.349 154 D HA 0.074 4.714 4.640 0.000 0.000 0.214 154 D C 0.214 176.547 176.300 0.054 0.000 1.063 154 D CA 0.131 54.176 54.000 0.075 0.000 0.847 154 D CB 0.344 41.194 40.800 0.083 0.000 0.933 154 D HN 0.590 nan 8.370 nan 0.000 0.513 155 Q N 0.458 120.287 119.800 0.049 0.000 3.122 155 Q HA 0.258 4.598 4.340 0.000 0.000 0.282 155 Q C -2.197 173.817 176.000 0.022 0.000 0.947 155 Q CA -1.601 54.223 55.803 0.034 0.000 0.812 155 Q CB 1.974 30.735 28.738 0.037 0.000 1.333 155 Q HN -0.048 nan 8.270 nan 0.000 0.430 156 P HA -0.259 nan 4.420 nan 0.000 0.216 156 P C 1.045 178.345 177.300 -0.001 0.000 1.154 156 P CA 1.561 64.662 63.100 0.001 0.000 0.865 156 P CB 0.303 32.003 31.700 -0.001 0.000 0.789 157 A N -0.763 122.059 122.820 0.003 0.000 2.168 157 A HA 0.106 4.426 4.320 0.000 0.000 0.215 157 A C 2.080 179.664 177.584 0.001 0.000 1.152 157 A CA 1.421 53.458 52.037 0.000 0.000 0.716 157 A CB -1.160 17.841 19.000 0.002 0.000 0.794 157 A HN 0.212 nan 8.150 nan 0.000 0.465 158 A N -0.626 122.198 122.820 0.005 0.000 2.238 158 A HA 0.416 4.736 4.320 0.000 0.000 0.210 158 A C 0.743 178.331 177.584 0.006 0.000 1.179 158 A CA 0.046 52.087 52.037 0.007 0.000 0.827 158 A CB -0.246 18.762 19.000 0.014 0.000 0.856 158 A HN 0.207 nan 8.150 nan 0.000 0.488 159 V N 3.638 123.553 119.914 0.002 0.000 2.529 159 V HA 0.127 4.248 4.120 0.000 0.000 0.292 159 V C -1.700 174.389 176.094 -0.008 0.000 1.028 159 V CA -1.199 61.099 62.300 -0.004 0.000 1.074 159 V CB 0.267 32.080 31.823 -0.016 0.000 0.958 159 V HN 0.429 nan 8.190 nan 0.000 0.481 160 P HA 0.180 nan 4.420 nan 0.000 0.272 160 P C -0.665 176.624 177.300 -0.020 0.000 1.223 160 P CA -0.490 62.604 63.100 -0.009 0.000 0.784 160 P CB 0.616 32.315 31.700 -0.001 0.000 0.923 161 R N 1.357 121.846 120.500 -0.018 0.000 2.325 161 R HA 0.358 4.698 4.340 0.000 0.000 0.323 161 R C -0.346 175.939 176.300 -0.025 0.000 1.177 161 R CA -0.559 55.528 56.100 -0.022 0.000 1.018 161 R CB 0.038 30.328 30.300 -0.017 0.000 1.070 161 R HN 0.255 nan 8.270 nan 0.000 0.495 162 V N 2.738 122.629 119.914 -0.038 0.000 2.427 162 V HA 0.163 4.283 4.120 0.000 0.000 0.286 162 V C 0.526 176.597 176.094 -0.038 0.000 1.034 162 V CA -0.677 61.598 62.300 -0.042 0.000 0.893 162 V CB 1.945 33.725 31.823 -0.070 0.000 0.982 162 V HN 0.664 nan 8.190 nan 0.000 0.452 163 T N 7.025 121.563 114.554 -0.027 0.000 2.834 163 T HA 0.454 4.804 4.350 0.000 0.000 0.298 163 T C -0.125 174.567 174.700 -0.013 0.000 0.966 163 T CA 0.067 62.156 62.100 -0.018 0.000 1.141 163 T CB -0.006 68.853 68.868 -0.015 0.000 0.905 163 T HN 0.339 nan 8.240 nan 0.000 0.535 164 L N 2.293 123.515 121.223 -0.001 0.000 2.334 164 L HA 0.656 4.996 4.340 0.000 0.000 0.272 164 L C 1.213 178.092 176.870 0.014 0.000 1.020 164 L CA -1.246 53.609 54.840 0.026 0.000 0.812 164 L CB 1.231 43.326 42.059 0.060 0.000 1.264 164 L HN 0.694 nan 8.230 nan 0.000 0.439 165 G N -0.019 108.791 108.800 0.018 0.000 2.634 165 G HA2 0.215 4.175 3.960 0.000 0.000 0.255 165 G HA3 0.215 4.175 3.960 0.000 0.000 0.255 165 G C -0.085 174.810 174.900 -0.008 0.000 1.205 165 G CA -0.235 44.864 45.100 -0.003 0.000 0.884 165 G HN 0.516 nan 8.290 nan 0.000 0.549 166 T N -1.102 113.441 114.554 -0.018 0.000 2.940 166 T HA 0.391 4.741 4.350 0.000 0.000 0.309 166 T C 1.611 176.294 174.700 -0.029 0.000 1.056 166 T CA 1.749 63.835 62.100 -0.023 0.000 1.137 166 T CB 0.005 68.858 68.868 -0.024 0.000 0.976 166 T HN 2.032 nan 8.240 nan 0.000 0.547 167 G N 3.785 112.566 108.800 -0.032 0.000 2.148 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 167 G C 0.071 174.941 174.900 -0.049 0.000 0.981 167 G CA 0.367 45.444 45.100 -0.038 0.000 0.670 167 G HN 0.855 nan 8.290 nan 0.000 0.528 168 R N 0.061 120.534 120.500 -0.045 0.000 2.599 168 R HA 0.645 4.985 4.340 0.000 0.000 0.295 168 R C 0.070 176.341 176.300 -0.048 0.000 0.963 168 R CA -0.653 55.418 56.100 -0.049 0.000 0.883 168 R CB 1.512 31.820 30.300 0.012 0.000 1.171 168 R HN 0.574 nan 8.270 nan 0.000 0.450 169 Q N 2.430 122.164 119.800 -0.109 0.000 2.495 169 Q HA 0.647 4.987 4.340 0.000 0.000 0.287 169 Q C -1.548 174.425 176.000 -0.045 0.000 1.078 169 Q CA -1.097 54.615 55.803 -0.153 0.000 0.793 169 Q CB 2.479 30.989 28.738 -0.380 0.000 1.459 169 Q HN 0.512 nan 8.270 nan 0.000 0.422 170 L N 0.742 121.951 121.223 -0.023 0.000 2.410 170 L HA 0.676 5.016 4.340 0.000 0.000 0.270 170 L C -1.490 175.375 176.870 -0.009 0.000 0.983 170 L CA -0.341 54.534 54.840 0.058 0.000 0.822 170 L CB 2.541 44.623 42.059 0.039 0.000 1.285 170 L HN 0.817 nan 8.230 nan 0.000 0.409 171 S N 3.022 118.722 115.700 0.001 0.000 2.502 171 S HA 0.611 5.081 4.470 0.000 0.000 0.304 171 S C -0.819 173.738 174.600 -0.071 0.000 1.097 171 S CA -0.516 57.683 58.200 -0.002 0.000 1.045 171 S CB 1.976 65.224 63.200 0.080 0.000 1.019 171 S HN 0.376 nan 8.310 nan 0.000 0.481 172 V N 4.790 124.659 119.914 -0.074 0.000 2.370 172 V HA 0.437 4.557 4.120 0.000 0.000 0.279 172 V C -0.807 175.204 176.094 -0.138 0.000 1.029 172 V CA -0.675 61.557 62.300 -0.113 0.000 0.870 172 V CB 1.063 32.846 31.823 -0.066 0.000 0.984 172 V HN 0.624 nan 8.190 nan 0.000 0.451 173 L N 4.436 125.510 121.223 -0.249 0.000 2.319 173 L HA 0.533 4.873 4.340 0.000 0.000 0.281 173 L C 0.125 176.957 176.870 -0.063 0.000 1.005 173 L CA -0.227 54.491 54.840 -0.203 0.000 0.828 173 L CB 1.389 43.181 42.059 -0.444 0.000 1.227 173 L HN 0.753 nan 8.230 nan 0.000 0.415 174 E N 2.751 122.952 120.200 0.003 0.000 2.313 174 E HA 0.496 4.846 4.350 0.000 0.000 0.276 174 E C -0.632 176.025 176.600 0.094 0.000 1.031 174 E CA -0.443 55.983 56.400 0.044 0.000 0.857 174 E CB 1.562 31.279 29.700 0.029 0.000 1.040 174 E HN 0.462 nan 8.360 nan 0.000 0.408 198 R N 1.951 122.391 120.500 -0.100 0.000 2.189 198 R HA -0.023 4.317 4.340 0.000 0.000 0.223 198 R C 2.020 178.285 176.300 -0.058 0.000 1.092 198 R CA 1.286 57.356 56.100 -0.050 0.000 0.989 198 R CB 0.182 30.457 30.300 -0.042 0.000 0.876 198 R HN 0.322 nan 8.270 nan 0.000 0.457 199 R N -0.210 120.201 120.500 -0.148 0.000 2.081 199 R HA -0.141 4.199 4.340 0.000 0.000 0.235 199 R C 1.763 178.022 176.300 -0.068 0.000 1.131 199 R CA 1.635 57.648 56.100 -0.145 0.000 0.960 199 R CB -0.362 29.782 30.300 -0.261 0.000 0.856 199 R HN 0.254 nan 8.270 nan 0.000 0.436 200 F N 0.860 120.745 119.950 -0.107 0.000 2.126 200 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 200 F C 2.208 177.975 175.800 -0.055 0.000 1.096 200 F CA 0.672 58.591 58.000 -0.134 0.000 1.255 200 F CB -0.127 38.770 39.000 -0.172 0.000 0.997 200 F HN 0.039 nan 8.300 nan 0.000 0.479 201 L N -0.279 121.034 121.223 0.149 0.000 2.131 201 L HA -0.219 4.121 4.340 0.000 0.000 0.210 201 L C 2.316 179.224 176.870 0.064 0.000 1.092 201 L CA 1.609 56.495 54.840 0.077 0.000 0.759 201 L CB -0.600 41.485 42.059 0.044 0.000 0.903 201 L HN 0.196 nan 8.230 nan 0.000 0.435 202 S N -2.506 113.236 115.700 0.070 0.000 2.524 202 S HA 0.077 4.547 4.470 0.000 0.000 0.215 202 S C 1.357 176.017 174.600 0.100 0.000 0.986 202 S CA -0.261 57.979 58.200 0.066 0.000 0.911 202 S CB 0.266 63.494 63.200 0.047 0.000 0.805 202 S HN 0.441 nan 8.310 nan 0.000 0.501 203 E N 0.727 121.014 120.200 0.145 0.000 2.399 203 E HA 0.218 4.568 4.350 0.000 0.000 0.205 203 E C 0.336 177.073 176.600 0.228 0.000 0.906 203 E CA 0.368 56.894 56.400 0.211 0.000 0.998 203 E CB 1.366 31.237 29.700 0.286 0.000 1.002 203 E HN 0.530 nan 8.360 nan 0.000 0.501 204 V N -1.814 118.216 119.914 0.192 0.000 3.130 204 V HA 0.359 4.479 4.120 0.000 0.000 0.310 204 V C -0.301 175.833 176.094 0.068 0.000 1.158 204 V CA -0.843 61.553 62.300 0.161 0.000 1.029 204 V CB 2.213 34.154 31.823 0.196 0.000 1.057 204 V HN -0.185 nan 8.190 nan 0.000 0.436 205 D N -0.306 120.120 120.400 0.044 0.000 2.324 205 D HA 0.182 4.822 4.640 0.000 0.000 0.212 205 D C -0.442 175.636 176.300 -0.369 0.000 0.984 205 D CA 1.607 55.521 54.000 -0.143 0.000 0.885 205 D CB 0.432 41.174 40.800 -0.097 0.000 0.996 205 D HN 0.641 nan 8.370 nan 0.000 0.505 206 Y N -0.266 120.065 120.300 0.052 0.000 2.545 206 Y HA 0.499 5.050 4.550 0.000 0.000 0.348 206 Y C -0.264 175.634 175.900 -0.003 0.000 1.002 206 Y CA -0.818 57.305 58.100 0.038 0.000 1.039 206 Y CB 2.193 40.689 38.460 0.060 0.000 1.271 206 Y HN -0.333 nan 8.280 nan 0.000 0.467 207 L N 2.902 124.194 121.223 0.114 0.000 2.362 207 L HA 0.718 5.058 4.340 0.000 0.000 0.275 207 L C -1.306 175.564 176.870 -0.001 0.000 0.998 207 L CA -1.044 53.762 54.840 -0.056 0.000 0.820 207 L CB 1.854 43.747 42.059 -0.277 0.000 1.270 207 L HN 0.351 nan 8.230 nan 0.000 0.415 208 V N 1.978 121.908 119.914 0.028 0.000 2.448 208 V HA 0.361 4.481 4.120 0.000 0.000 0.295 208 V C -0.535 175.483 176.094 -0.126 0.000 1.025 208 V CA -0.587 61.757 62.300 0.074 0.000 0.859 208 V CB 1.729 33.734 31.823 0.305 0.000 0.988 208 V HN 0.815 nan 8.190 nan 0.000 0.431 209 C N 5.726 124.807 119.300 -0.365 0.000 2.281 209 C HA 0.828 5.288 4.460 0.000 0.000 0.323 209 C C 0.229 175.024 174.990 -0.324 0.000 1.270 209 C CA -0.799 57.946 59.018 -0.456 0.000 1.559 209 C CB 0.183 27.328 27.740 -0.992 0.000 2.239 209 C HN 0.796 nan 8.230 nan 0.000 0.488 210 V N -0.197 119.640 119.914 -0.128 0.000 3.141 210 V HA 0.710 4.830 4.120 0.000 0.000 0.312 210 V C -1.022 175.074 176.094 0.003 0.000 1.157 210 V CA -0.544 61.736 62.300 -0.033 0.000 1.041 210 V CB 1.783 33.586 31.823 -0.034 0.000 1.071 210 V HN 0.581 nan 8.190 nan 0.000 0.441 211 D N 0.383 120.786 120.400 0.005 0.000 2.283 211 D HA 0.389 5.030 4.640 0.000 0.000 0.248 211 D C 0.656 176.830 176.300 -0.210 0.000 1.072 211 D CA -0.022 53.903 54.000 -0.125 0.000 0.929 211 D CB 2.160 42.860 40.800 -0.166 0.000 1.182 211 D HN 0.473 nan 8.370 nan 0.000 0.433 212 V N 1.253 120.956 119.914 -0.352 0.000 2.788 212 V HA -0.107 4.013 4.120 0.000 0.000 0.251 212 V C 0.463 176.414 176.094 -0.239 0.000 1.068 212 V CA 0.936 62.952 62.300 -0.473 0.000 1.090 212 V CB -0.204 31.408 31.823 -0.351 0.000 0.710 212 V HN 0.538 nan 8.190 nan 0.000 0.467 213 D N 1.164 121.309 120.400 -0.425 0.000 2.767 213 D HA 0.134 4.774 4.640 0.000 0.000 0.231 213 D C 0.071 176.191 176.300 -0.300 0.000 1.105 213 D CA 0.196 53.792 54.000 -0.674 0.000 1.024 213 D CB -0.003 40.086 40.800 -1.184 0.000 1.123 213 D HN 0.304 nan 8.370 nan 0.000 0.470 214 M N 0.544 120.090 119.600 -0.090 0.000 2.755 214 M HA 0.405 4.885 4.480 0.000 0.000 0.273 214 M C -0.665 175.636 176.300 0.001 0.000 1.278 214 M CA -0.588 54.565 55.300 -0.244 0.000 0.819 214 M CB 2.405 34.543 32.600 -0.770 0.000 1.694 214 M HN 0.201 nan 8.290 nan 0.000 0.460 215 E N 0.297 120.399 120.200 -0.163 0.000 2.366 215 E HA 0.662 5.012 4.350 0.000 0.000 0.278 215 E C -1.868 174.754 176.600 0.036 0.000 0.923 215 E CA -0.675 55.756 56.400 0.052 0.000 0.761 215 E CB 1.843 31.604 29.700 0.101 0.000 1.231 215 E HN 0.318 nan 8.360 nan 0.000 0.443 216 F N 1.351 121.426 119.950 0.209 0.000 2.396 216 F HA 0.418 4.945 4.527 0.000 0.000 0.343 216 F C 1.465 177.288 175.800 0.039 0.000 1.104 216 F CA -0.420 57.698 58.000 0.197 0.000 1.161 216 F CB 1.305 40.399 39.000 0.156 0.000 1.146 216 F HN 0.479 nan 8.300 nan 0.000 0.522 217 R N 0.168 120.647 120.500 -0.036 0.000 2.469 217 R HA 0.178 4.518 4.340 0.000 0.000 0.250 217 R C -0.564 175.377 176.300 -0.598 0.000 0.909 217 R CA -0.003 55.969 56.100 -0.214 0.000 1.050 217 R CB 0.580 30.816 30.300 -0.106 0.000 1.256 217 R HN 0.563 nan 8.270 nan 0.000 0.550 218 D N -1.186 118.798 120.400 -0.694 0.000 2.692 218 D HA 0.023 4.663 4.640 0.000 0.000 0.303 218 D C -1.441 174.766 176.300 -0.155 0.000 1.278 218 D CA -0.814 52.901 54.000 -0.475 0.000 0.852 218 D CB 0.953 41.661 40.800 -0.153 0.000 1.375 218 D HN -0.024 nan 8.370 nan 0.000 0.453 219 H N -0.139 118.941 119.070 0.018 0.000 3.167 219 H HA 0.315 4.871 4.556 -0.000 0.000 0.306 219 H C -0.793 174.585 175.328 0.084 0.000 0.965 219 H CA 0.870 56.983 56.048 0.107 0.000 1.408 219 H CB 0.242 30.073 29.762 0.115 0.000 1.406 219 H HN -0.069 nan 8.280 nan 0.000 0.576 220 V N 6.303 125.978 119.914 -0.398 0.000 2.445 220 V HA 0.461 4.581 4.120 0.000 0.000 0.283 220 V C 0.648 176.383 176.094 -0.597 0.000 1.014 220 V CA 0.174 62.380 62.300 -0.156 0.000 0.852 220 V CB 1.194 33.213 31.823 0.327 0.000 1.021 220 V HN 1.039 nan 8.190 nan 0.000 0.435 221 G N 2.052 110.426 108.800 -0.710 0.000 3.262 221 G HA2 0.515 4.475 3.960 0.000 0.000 0.229 221 G HA3 0.515 4.475 3.960 0.000 0.000 0.229 221 G C 0.980 175.512 174.900 -0.613 0.000 1.280 221 G CA 0.230 44.933 45.100 -0.662 0.000 0.951 221 G HN 0.807 nan 8.290 nan 0.000 0.589 222 V N -0.328 119.174 119.914 -0.686 0.000 3.026 222 V HA -0.054 4.066 4.120 0.000 0.000 0.265 222 V C 2.195 177.755 176.094 -0.889 0.000 1.121 222 V CA 2.313 63.999 62.300 -1.023 0.000 1.142 222 V CB -0.707 30.314 31.823 -1.337 0.000 0.730 222 V HN 0.729 nan 8.190 nan 0.000 0.503 223 E N 2.704 122.504 120.200 -0.668 0.000 2.333 223 E HA -0.239 4.112 4.350 0.000 0.000 0.198 223 E C 1.988 178.180 176.600 -0.679 0.000 1.007 223 E CA 2.061 58.032 56.400 -0.715 0.000 0.845 223 E CB -0.629 28.303 29.700 -1.279 0.000 0.766 223 E HN 0.885 nan 8.360 nan 0.000 0.507 224 I N -1.550 118.569 120.570 -0.751 0.000 3.226 224 I HA 0.141 4.311 4.170 0.000 0.000 0.277 224 I C 0.912 176.537 176.117 -0.819 0.000 1.243 224 I CA -0.274 60.479 61.300 -0.912 0.000 1.459 224 I CB -0.108 37.230 38.000 -1.104 0.000 1.093 224 I HN -0.170 nan 8.210 nan 0.000 0.453 225 L N 2.362 123.139 121.223 -0.744 0.000 2.455 225 L HA 0.314 4.654 4.340 0.000 0.000 0.272 225 L C 0.293 177.002 176.870 -0.270 0.000 1.174 225 L CA 0.605 55.025 54.840 -0.699 0.000 0.869 225 L CB 0.473 41.750 42.059 -1.304 0.000 1.130 225 L HN 0.301 nan 8.230 nan 0.000 0.474 226 T N 2.213 116.774 114.554 0.013 0.000 2.722 226 T HA 0.242 4.592 4.350 0.000 0.000 0.314 226 T C -2.355 172.577 174.700 0.386 0.000 1.675 226 T CA -0.720 61.520 62.100 0.232 0.000 1.003 226 T CB 1.476 70.432 68.868 0.145 0.000 1.602 226 T HN 0.181 nan 8.240 nan 0.000 0.496 227 P HA 0.138 nan 4.420 nan 0.000 0.215 227 P C -0.290 177.129 177.300 0.198 0.000 1.153 227 P CA 0.756 63.997 63.100 0.235 0.000 0.853 227 P CB 0.168 31.963 31.700 0.160 0.000 0.788 228 L N -1.303 120.036 121.223 0.194 0.000 2.543 228 L HA 0.502 4.842 4.340 0.000 0.000 0.265 228 L C -1.526 175.446 176.870 0.170 0.000 0.945 228 L CA -1.176 53.736 54.840 0.121 0.000 0.869 228 L CB 1.019 43.133 42.059 0.092 0.000 1.294 228 L HN -0.147 nan 8.230 nan 0.000 0.405 229 F N 2.352 122.327 119.950 0.042 0.000 2.599 229 F HA 1.028 5.555 4.527 -0.000 0.000 0.311 229 F C -0.080 175.697 175.800 -0.039 0.000 1.076 229 F CA -0.544 57.441 58.000 -0.024 0.000 0.937 229 F CB 1.638 40.573 39.000 -0.108 0.000 1.282 229 F HN 0.627 nan 8.300 nan 0.000 0.460 230 G N 0.201 109.086 108.800 0.141 0.000 2.630 230 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 230 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 230 G C -1.797 173.240 174.900 0.229 0.000 1.285 230 G CA -1.103 44.020 45.100 0.039 0.000 0.958 230 G HN 0.767 nan 8.290 nan 0.000 0.479 231 T N 0.988 115.692 114.554 0.249 0.000 2.841 231 T HA 0.425 4.775 4.350 0.000 0.000 0.283 231 T C 0.162 174.963 174.700 0.167 0.000 1.000 231 T CA -0.343 61.816 62.100 0.099 0.000 0.977 231 T CB 1.338 70.211 68.868 0.008 0.000 0.979 231 T HN 0.340 nan 8.240 nan 0.000 0.446 232 L N 3.851 125.087 121.223 0.021 0.000 2.477 232 L HA 0.148 4.488 4.340 0.000 0.000 0.272 232 L C 1.113 178.098 176.870 0.191 0.000 1.157 232 L CA -0.533 54.326 54.840 0.032 0.000 0.889 232 L CB 0.067 42.095 42.059 -0.052 0.000 1.158 232 L HN 0.616 nan 8.230 nan 0.000 0.473 233 H N 7.243 126.420 119.070 0.178 0.000 3.004 233 H HA 0.026 4.583 4.556 0.000 0.000 0.316 233 H C -1.597 173.939 175.328 0.347 0.000 1.014 233 H CA -1.541 54.675 56.048 0.279 0.000 1.454 233 H CB 1.412 31.443 29.762 0.449 0.000 1.472 233 H HN 0.409 nan 8.280 nan 0.000 0.571 234 P HA -0.094 nan 4.420 nan 0.000 0.221 234 P C 0.902 178.441 177.300 0.398 0.000 1.145 234 P CA 0.844 64.177 63.100 0.388 0.000 0.795 234 P CB 0.437 32.093 31.700 -0.075 0.000 0.775 235 S N -1.693 114.259 115.700 0.420 0.000 2.548 235 S HA 0.180 4.650 4.470 0.000 0.000 0.215 235 S C 0.781 175.070 174.600 -0.518 0.000 0.976 235 S CA 0.256 58.366 58.200 -0.151 0.000 0.908 235 S CB -0.409 62.544 63.200 -0.413 0.000 0.781 235 S HN 0.150 nan 8.310 nan 0.000 0.519 236 F N -0.416 119.608 119.950 0.122 0.000 2.781 236 F HA 0.257 4.784 4.527 0.000 0.000 0.322 236 F C 1.265 177.188 175.800 0.206 0.000 1.108 236 F CA -1.206 56.834 58.000 0.066 0.000 1.179 236 F CB -0.384 38.565 39.000 -0.086 0.000 1.072 236 F HN 0.236 nan 8.300 nan 0.000 0.545 237 Y N -0.595 119.928 120.300 0.371 0.000 2.403 237 Y HA 0.127 4.677 4.550 0.000 0.000 0.291 237 Y C 1.771 177.887 175.900 0.359 0.000 1.143 237 Y CA 1.237 59.554 58.100 0.362 0.000 1.257 237 Y CB -0.971 37.688 38.460 0.332 0.000 0.984 237 Y HN 0.001 nan 8.280 nan 0.000 0.550 238 G N -0.076 108.584 108.800 -0.233 0.000 3.393 238 G HA2 0.239 4.199 3.960 0.000 0.000 0.255 238 G HA3 0.239 4.199 3.960 0.000 0.000 0.255 238 G C -0.278 174.626 174.900 0.007 0.000 1.097 238 G CA -0.177 44.858 45.100 -0.109 0.000 0.780 238 G HN 0.261 nan 8.290 nan 0.000 0.540 239 S N 0.402 116.183 115.700 0.135 0.000 2.646 239 S HA 0.544 5.014 4.470 0.000 0.000 0.276 239 S C 0.568 175.167 174.600 -0.001 0.000 1.222 239 S CA -0.551 57.719 58.200 0.117 0.000 1.014 239 S CB 1.546 64.910 63.200 0.273 0.000 0.991 239 S HN 0.470 nan 8.310 nan 0.000 0.533 240 S N 1.244 116.844 115.700 -0.165 0.000 2.592 240 S HA 0.199 4.669 4.470 0.000 0.000 0.271 240 S C 1.251 175.379 174.600 -0.787 0.000 1.326 240 S CA -0.798 57.211 58.200 -0.319 0.000 1.024 240 S CB 0.548 63.629 63.200 -0.198 0.000 0.921 240 S HN 0.815 nan 8.310 nan 0.000 0.527 241 R N 1.444 121.395 120.500 -0.914 0.000 2.127 241 R HA -0.162 4.178 4.340 0.000 0.000 0.238 241 R C 1.707 177.567 176.300 -0.733 0.000 1.134 241 R CA 1.625 56.946 56.100 -1.299 0.000 0.975 241 R CB -0.757 29.241 30.300 -0.504 0.000 0.865 241 R HN 0.832 nan 8.270 nan 0.000 0.447 242 E N 1.532 121.497 120.200 -0.390 0.000 2.268 242 E HA -0.124 4.226 4.350 0.000 0.000 0.195 242 E C 1.628 178.122 176.600 -0.178 0.000 0.995 242 E CA 1.330 57.609 56.400 -0.202 0.000 0.836 242 E CB -0.060 29.568 29.700 -0.119 0.000 0.763 242 E HN 0.531 nan 8.360 nan 0.000 0.491 243 A N 1.086 123.766 122.820 -0.234 0.000 2.123 243 A HA 0.153 4.474 4.320 0.000 0.000 0.214 243 A C 0.969 178.550 177.584 -0.004 0.000 1.152 243 A CA -0.450 51.543 52.037 -0.073 0.000 0.728 243 A CB -0.554 18.435 19.000 -0.018 0.000 0.814 243 A HN 0.218 nan 8.150 nan 0.000 0.464 244 F N 1.342 121.085 119.950 -0.345 0.000 2.607 244 F HA 0.026 4.553 4.527 0.000 0.000 0.374 244 F C 1.487 176.812 175.800 -0.791 0.000 1.104 244 F CA 0.399 57.892 58.000 -0.844 0.000 1.296 244 F CB 0.692 39.001 39.000 -1.151 0.000 1.085 244 F HN 0.173 nan 8.300 nan 0.000 0.584 245 T N 1.236 115.217 114.554 -0.955 0.000 3.467 245 T HA 0.196 4.546 4.350 0.000 0.000 0.232 245 T C -0.124 174.598 174.700 0.036 0.000 0.876 245 T CA -0.371 61.504 62.100 -0.375 0.000 0.939 245 T CB -1.119 67.577 68.868 -0.286 0.000 1.165 245 T HN 0.358 nan 8.240 nan 0.000 0.615 246 Y N 0.805 121.174 120.300 0.115 0.000 2.335 246 Y HA 0.260 4.810 4.550 0.000 0.000 0.348 246 Y C 1.154 177.136 175.900 0.136 0.000 1.280 246 Y CA -1.322 56.896 58.100 0.198 0.000 1.504 246 Y CB 0.479 39.024 38.460 0.143 0.000 1.366 246 Y HN 0.243 nan 8.280 nan 0.000 0.621 247 E N 1.242 121.605 120.200 0.272 0.000 2.324 247 E HA 0.045 4.395 4.350 0.000 0.000 0.271 247 E C -0.069 176.672 176.600 0.235 0.000 1.028 247 E CA -0.130 56.367 56.400 0.162 0.000 0.890 247 E CB 0.560 30.296 29.700 0.059 0.000 1.004 247 E HN 0.372 nan 8.360 nan 0.000 0.431 248 R N 3.739 124.375 120.500 0.227 0.000 2.362 248 R HA 0.192 4.532 4.340 0.000 0.000 0.227 248 R C -0.059 176.417 176.300 0.294 0.000 0.905 248 R CA 0.005 56.295 56.100 0.316 0.000 1.067 248 R CB 0.035 30.453 30.300 0.198 0.000 1.078 248 R HN 0.397 nan 8.270 nan 0.000 0.516 249 R N 2.245 122.828 120.500 0.139 0.000 2.216 249 R HA 0.155 4.495 4.340 0.000 0.000 0.332 249 R C -1.500 174.617 176.300 -0.306 0.000 1.056 249 R CA -1.534 54.519 56.100 -0.077 0.000 0.901 249 R CB 0.955 31.227 30.300 -0.047 0.000 1.039 249 R HN -0.093 nan 8.270 nan 0.000 0.456 250 P HA -0.171 nan 4.420 nan 0.000 0.223 250 P C 0.216 177.309 177.300 -0.345 0.000 1.144 250 P CA 1.101 63.589 63.100 -1.020 0.000 0.783 250 P CB 0.487 31.654 31.700 -0.887 0.000 0.771 251 Q N -0.278 119.397 119.800 -0.210 0.000 2.436 251 Q HA 0.040 4.380 4.340 0.000 0.000 0.209 251 Q C 1.242 177.220 176.000 -0.037 0.000 0.965 251 Q CA 0.487 56.233 55.803 -0.096 0.000 0.910 251 Q CB -0.456 28.238 28.738 -0.073 0.000 0.980 251 Q HN 0.160 nan 8.270 nan 0.000 0.491 252 S N -0.446 115.243 115.700 -0.019 0.000 2.578 252 S HA 0.125 4.595 4.470 0.000 0.000 0.283 252 S C 0.748 175.393 174.600 0.074 0.000 1.195 252 S CA -0.679 57.542 58.200 0.035 0.000 1.050 252 S CB 0.904 64.119 63.200 0.025 0.000 1.012 252 S HN 0.051 nan 8.310 nan 0.000 0.511 253 Q N 2.539 122.394 119.800 0.091 0.000 2.364 253 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 253 Q C 1.695 177.734 176.000 0.064 0.000 0.970 253 Q CA 1.273 57.141 55.803 0.107 0.000 0.888 253 Q CB -0.501 28.332 28.738 0.159 0.000 0.951 253 Q HN 0.774 nan 8.270 nan 0.000 0.469 254 A N -0.273 122.514 122.820 -0.055 0.000 2.307 254 A HA -0.005 4.315 4.320 0.000 0.000 0.218 254 A C 0.286 177.837 177.584 -0.054 0.000 1.228 254 A CA -0.502 51.428 52.037 -0.180 0.000 0.857 254 A CB -0.428 18.238 19.000 -0.557 0.000 0.897 254 A HN 0.265 nan 8.150 nan 0.000 0.495 255 Y N 0.897 121.146 120.300 -0.085 0.000 2.717 255 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 255 Y C -0.349 175.512 175.900 -0.065 0.000 1.217 255 Y CA -0.112 57.958 58.100 -0.051 0.000 1.506 255 Y CB -0.038 38.405 38.460 -0.028 0.000 1.268 255 Y HN 0.218 nan 8.280 nan 0.000 0.561 256 I N 9.597 129.777 120.570 -0.649 0.000 2.500 256 I HA 0.265 4.435 4.170 0.000 0.000 0.286 256 I C -2.339 173.408 176.117 -0.617 0.000 1.063 256 I CA -2.186 58.714 61.300 -0.666 0.000 1.062 256 I CB 2.131 39.814 38.000 -0.528 0.000 1.223 256 I HN 0.506 nan 8.210 nan 0.000 0.435 257 P HA 0.079 nan 4.420 nan 0.000 0.272 257 P C 0.128 177.406 177.300 -0.037 0.000 1.240 257 P CA -0.346 62.602 63.100 -0.254 0.000 0.791 257 P CB 1.085 32.696 31.700 -0.148 0.000 0.978 258 K N 0.996 121.415 120.400 0.032 0.000 2.211 258 K HA -0.139 4.181 4.320 0.000 0.000 0.204 258 K C 1.002 177.607 176.600 0.008 0.000 1.047 258 K CA 1.600 57.907 56.287 0.032 0.000 0.935 258 K CB -0.698 31.817 32.500 0.025 0.000 0.728 258 K HN 0.609 nan 8.250 nan 0.000 0.452 259 D N -0.111 120.289 120.400 0.000 0.000 2.342 259 D HA 0.028 4.668 4.640 0.000 0.000 0.221 259 D C 0.020 176.317 176.300 -0.006 0.000 1.101 259 D CA -0.015 53.980 54.000 -0.008 0.000 0.837 259 D CB 0.056 40.851 40.800 -0.008 0.000 0.938 259 D HN 0.104 nan 8.370 nan 0.000 0.508 260 E N -0.432 119.772 120.200 0.006 0.000 2.320 260 E HA 0.639 4.989 4.350 0.000 0.000 0.264 260 E C -0.355 176.316 176.600 0.118 0.000 0.923 260 E CA -1.199 55.205 56.400 0.006 0.000 0.796 260 E CB 2.196 31.851 29.700 -0.075 0.000 1.262 260 E HN 0.183 nan 8.360 nan 0.000 0.428 261 G N 1.567 110.434 108.800 0.112 0.000 3.014 261 G HA2 -0.096 3.864 3.960 0.000 0.000 0.683 261 G HA3 -0.096 3.864 3.960 0.000 0.000 0.683 261 G C -0.544 174.499 174.900 0.239 0.000 1.271 261 G CA -0.665 44.612 45.100 0.295 0.000 0.843 261 G HN 0.521 nan 8.290 nan 0.000 0.612 262 D N 0.281 120.797 120.400 0.193 0.000 2.468 262 D HA 0.275 4.915 4.640 0.000 0.000 0.243 262 D C 0.749 176.820 176.300 -0.381 0.000 0.994 262 D CA 1.336 55.264 54.000 -0.120 0.000 0.932 262 D CB 0.299 41.122 40.800 0.037 0.000 1.078 262 D HN 0.351 nan 8.370 nan 0.000 0.473 263 F N -1.358 118.720 119.950 0.214 0.000 2.692 263 F HA 0.341 4.868 4.527 0.000 0.000 0.320 263 F C -0.954 174.455 175.800 -0.651 0.000 1.123 263 F CA -1.346 56.544 58.000 -0.183 0.000 0.961 263 F CB 1.491 40.214 39.000 -0.462 0.000 1.383 263 F HN -0.295 nan 8.300 nan 0.000 0.483 264 Y N 1.746 121.477 120.300 -0.948 0.000 2.417 264 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 264 Y C -1.312 174.368 175.900 -0.367 0.000 0.961 264 Y CA -1.233 56.355 58.100 -0.853 0.000 1.215 264 Y CB 0.171 37.793 38.460 -1.396 0.000 1.120 264 Y HN 0.369 nan 8.280 nan 0.000 0.499 265 Y N 5.699 125.769 120.300 -0.383 0.000 2.310 265 Y HA 0.320 4.870 4.550 0.000 0.000 0.326 265 Y C 0.389 176.146 175.900 -0.238 0.000 1.151 265 Y CA -0.725 57.270 58.100 -0.174 0.000 1.195 265 Y CB 1.020 39.428 38.460 -0.088 0.000 1.210 265 Y HN 0.569 nan 8.280 nan 0.000 0.483 266 M N 1.831 121.523 119.600 0.153 0.000 2.233 266 M HA 0.355 4.835 4.480 0.000 0.000 0.355 266 M C 1.143 177.530 176.300 0.146 0.000 1.191 266 M CA 0.094 55.476 55.300 0.136 0.000 1.101 266 M CB 1.040 33.659 32.600 0.031 0.000 1.592 266 M HN 0.949 nan 8.290 nan 0.000 0.461 267 G N 2.344 111.213 108.800 0.115 0.000 2.679 267 G HA2 -0.005 3.955 3.960 0.000 0.000 0.212 267 G HA3 -0.005 3.955 3.960 0.000 0.000 0.212 267 G C 0.949 176.014 174.900 0.276 0.000 1.137 267 G CA 0.674 45.864 45.100 0.149 0.000 0.787 267 G HN 0.864 nan 8.290 nan 0.000 0.534 268 A N -0.444 122.508 122.820 0.219 0.000 2.235 268 A HA 0.497 4.817 4.320 0.000 0.000 0.208 268 A C 0.324 178.116 177.584 0.346 0.000 1.172 268 A CA 0.004 52.163 52.037 0.204 0.000 0.786 268 A CB -0.201 18.849 19.000 0.083 0.000 0.804 268 A HN 0.435 nan 8.150 nan 0.000 0.479 269 F N 0.375 120.475 119.950 0.249 0.000 3.152 269 F HA 0.459 4.986 4.527 -0.000 0.000 0.367 269 F C -1.361 174.608 175.800 0.282 0.000 1.272 269 F CA -1.539 56.605 58.000 0.240 0.000 1.172 269 F CB 0.800 39.989 39.000 0.314 0.000 1.552 269 F HN 0.184 nan 8.300 nan 0.000 0.616 270 F N 3.111 123.280 119.950 0.365 0.000 2.685 270 F HA 1.032 5.559 4.527 0.000 0.000 0.315 270 F C -0.445 175.016 175.800 -0.564 0.000 1.126 270 F CA -0.620 57.255 58.000 -0.209 0.000 0.950 270 F CB 1.641 40.509 39.000 -0.220 0.000 1.360 270 F HN 0.528 nan 8.300 nan 0.000 0.469 271 G N -0.871 107.200 108.800 -1.215 0.000 2.325 271 G HA2 0.670 4.630 3.960 0.000 0.000 0.295 271 G HA3 0.670 4.630 3.960 0.000 0.000 0.295 271 G C -0.821 173.684 174.900 -0.660 0.000 1.274 271 G CA 0.079 44.653 45.100 -0.877 0.000 0.857 271 G HN 2.174 nan 8.290 nan 0.000 0.499 272 G N -1.274 107.485 108.800 -0.069 0.000 2.356 272 G HA2 0.591 4.551 3.960 0.000 0.000 0.266 272 G HA3 0.591 4.551 3.960 0.000 0.000 0.266 272 G C 0.139 175.214 174.900 0.291 0.000 1.312 272 G CA 0.801 46.025 45.100 0.208 0.000 0.922 272 G HN 2.200 nan 8.290 nan 0.000 0.480 273 S N -0.554 115.261 115.700 0.192 0.000 2.584 273 S HA 0.400 4.870 4.470 0.000 0.000 0.270 273 S C 1.624 176.199 174.600 -0.042 0.000 1.346 273 S CA 0.275 58.451 58.200 -0.040 0.000 1.018 273 S CB 1.476 64.624 63.200 -0.087 0.000 0.899 273 S HN 1.404 nan 8.310 nan 0.000 0.542 274 V N 1.833 121.692 119.914 -0.091 0.000 2.332 274 V HA -0.234 3.886 4.120 0.000 0.000 0.248 274 V C 2.929 179.003 176.094 -0.035 0.000 1.055 274 V CA 2.395 64.657 62.300 -0.064 0.000 1.038 274 V CB -1.327 30.475 31.823 -0.035 0.000 0.651 274 V HN 1.016 nan 8.190 nan 0.000 0.450 275 Q N -0.384 119.398 119.800 -0.030 0.000 2.061 275 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 275 Q C 2.316 178.308 176.000 -0.013 0.000 0.984 275 Q CA 1.886 57.679 55.803 -0.015 0.000 0.846 275 Q CB -0.063 28.668 28.738 -0.011 0.000 0.902 275 Q HN 0.598 nan 8.270 nan 0.000 0.421 276 E N -0.332 119.866 120.200 -0.003 0.000 2.150 276 E HA -0.115 4.235 4.350 0.000 0.000 0.193 276 E C 2.113 178.694 176.600 -0.032 0.000 0.985 276 E CA 0.885 57.289 56.400 0.007 0.000 0.814 276 E CB -0.074 29.651 29.700 0.042 0.000 0.752 276 E HN 0.253 nan 8.360 nan 0.000 0.466 277 V N 1.390 121.283 119.914 -0.034 0.000 2.358 277 V HA -0.233 3.887 4.120 0.000 0.000 0.246 277 V C 2.347 178.402 176.094 -0.065 0.000 1.047 277 V CA 1.581 63.857 62.300 -0.040 0.000 1.035 277 V CB -0.439 31.356 31.823 -0.048 0.000 0.658 277 V HN 0.241 nan 8.190 nan 0.000 0.452 278 Q N -0.513 119.257 119.800 -0.051 0.000 2.167 278 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 278 Q C 2.483 178.427 176.000 -0.093 0.000 0.970 278 Q CA 1.191 56.966 55.803 -0.046 0.000 0.855 278 Q CB -0.145 28.588 28.738 -0.008 0.000 0.911 278 Q HN 0.570 nan 8.270 nan 0.000 0.438 279 R N 0.396 120.838 120.500 -0.098 0.000 2.075 279 R HA -0.102 4.238 4.340 0.000 0.000 0.232 279 R C 2.352 178.478 176.300 -0.291 0.000 1.126 279 R CA 0.982 57.013 56.100 -0.115 0.000 0.963 279 R CB -0.309 29.968 30.300 -0.039 0.000 0.858 279 R HN 0.252 nan 8.270 nan 0.000 0.435 280 L N 0.821 121.757 121.223 -0.477 0.000 2.005 280 L HA -0.176 4.164 4.340 0.000 0.000 0.207 280 L C 2.430 178.921 176.870 -0.632 0.000 1.072 280 L CA 2.081 56.298 54.840 -1.039 0.000 0.744 280 L CB -0.559 40.974 42.059 -0.878 0.000 0.895 280 L HN 0.317 nan 8.230 nan 0.000 0.433 281 T N -2.676 111.679 114.554 -0.331 0.000 2.833 281 T HA -0.277 4.073 4.350 0.000 0.000 0.269 281 T C 2.002 176.615 174.700 -0.145 0.000 1.054 281 T CA 1.419 63.402 62.100 -0.194 0.000 1.135 281 T CB -0.504 68.322 68.868 -0.069 0.000 0.869 281 T HN 0.399 nan 8.240 nan 0.000 0.466 282 R N 1.253 121.662 120.500 -0.151 0.000 2.075 282 R HA 0.100 4.440 4.340 0.000 0.000 0.232 282 R C 2.747 178.994 176.300 -0.088 0.000 1.126 282 R CA 1.259 57.294 56.100 -0.109 0.000 0.963 282 R CB -0.730 29.509 30.300 -0.100 0.000 0.858 282 R HN 0.484 nan 8.270 nan 0.000 0.435 283 A N 0.346 123.079 122.820 -0.145 0.000 1.902 283 A HA -0.165 4.155 4.320 0.000 0.000 0.217 283 A C 2.445 179.990 177.584 -0.066 0.000 1.181 283 A CA 1.536 53.529 52.037 -0.073 0.000 0.623 283 A CB -0.862 18.118 19.000 -0.034 0.000 0.818 283 A HN 0.581 nan 8.150 nan 0.000 0.443 284 C N -1.678 117.526 119.300 -0.160 0.000 2.446 284 C HA -0.066 4.394 4.460 0.000 0.000 0.277 284 C C 2.628 177.505 174.990 -0.187 0.000 1.275 284 C CA 1.022 59.940 59.018 -0.167 0.000 1.727 284 C CB -1.424 26.184 27.740 -0.220 0.000 2.010 284 C HN 0.743 nan 8.230 nan 0.000 0.486 285 H N 1.131 120.080 119.070 -0.201 0.000 2.352 285 H HA -0.133 4.423 4.556 0.000 0.000 0.299 285 H C 2.150 177.393 175.328 -0.142 0.000 1.097 285 H CA 1.897 57.842 56.048 -0.171 0.000 1.311 285 H CB -0.270 29.414 29.762 -0.130 0.000 1.377 285 H HN 0.588 nan 8.280 nan 0.000 0.504 286 Q N -0.313 119.553 119.800 0.110 0.000 2.079 286 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 286 Q C 2.555 178.560 176.000 0.008 0.000 0.974 286 Q CA 1.065 56.912 55.803 0.073 0.000 0.840 286 Q CB -0.037 28.725 28.738 0.041 0.000 0.898 286 Q HN 0.487 nan 8.270 nan 0.000 0.430 287 A N 0.857 123.663 122.820 -0.022 0.000 1.933 287 A HA -0.166 4.154 4.320 0.000 0.000 0.218 287 A C 2.041 179.582 177.584 -0.072 0.000 1.175 287 A CA 1.303 53.346 52.037 0.010 0.000 0.628 287 A CB -0.445 18.630 19.000 0.126 0.000 0.814 287 A HN 0.284 nan 8.150 nan 0.000 0.444 288 M N -1.261 118.151 119.600 -0.313 0.000 2.229 288 M HA -0.071 4.409 4.480 0.000 0.000 0.264 288 M C 2.264 178.476 176.300 -0.146 0.000 1.063 288 M CA 1.296 56.397 55.300 -0.331 0.000 1.114 288 M CB -0.417 31.892 32.600 -0.484 0.000 1.387 288 M HN 0.418 nan 8.290 nan 0.000 0.420 289 M N -0.574 118.956 119.600 -0.116 0.000 2.175 289 M HA -0.137 4.343 4.480 0.000 0.000 0.264 289 M C 2.149 178.440 176.300 -0.015 0.000 1.063 289 M CA 1.115 56.382 55.300 -0.055 0.000 1.119 289 M CB -0.408 32.193 32.600 0.002 0.000 1.377 289 M HN 0.095 nan 8.290 nan 0.000 0.415 290 V N 0.467 120.382 119.914 0.002 0.000 2.343 290 V HA -0.268 3.852 4.120 0.000 0.000 0.247 290 V C 1.703 177.812 176.094 0.026 0.000 1.051 290 V CA 1.902 64.215 62.300 0.020 0.000 1.036 290 V CB -0.728 31.116 31.823 0.035 0.000 0.654 290 V HN 0.375 nan 8.190 nan 0.000 0.451 291 D N -0.587 119.839 120.400 0.042 0.000 2.117 291 D HA -0.187 4.453 4.640 0.000 0.000 0.197 291 D C 2.197 178.513 176.300 0.027 0.000 0.987 291 D CA 1.367 55.400 54.000 0.055 0.000 0.829 291 D CB -0.222 40.647 40.800 0.115 0.000 0.961 291 D HN 0.519 nan 8.370 nan 0.000 0.460 292 Q N 0.200 120.005 119.800 0.008 0.000 2.061 292 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 292 Q C 1.975 177.974 176.000 -0.002 0.000 0.984 292 Q CA 1.681 57.481 55.803 -0.004 0.000 0.846 292 Q CB -0.112 28.610 28.738 -0.026 0.000 0.902 292 Q HN 0.215 nan 8.270 nan 0.000 0.421 293 A N 0.611 123.430 122.820 -0.001 0.000 2.070 293 A HA -0.155 4.165 4.320 0.000 0.000 0.220 293 A C 1.303 178.888 177.584 0.002 0.000 1.159 293 A CA 1.503 53.540 52.037 0.001 0.000 0.656 293 A CB -0.487 18.515 19.000 0.003 0.000 0.800 293 A HN 0.582 nan 8.150 nan 0.000 0.453 294 N N -0.971 117.732 118.700 0.005 0.000 2.270 294 N HA 0.279 5.019 4.740 0.000 0.000 0.198 294 N C 0.751 176.261 175.510 0.001 0.000 1.117 294 N CA 0.241 53.293 53.050 0.003 0.000 0.845 294 N CB 0.217 38.708 38.487 0.006 0.000 0.980 294 N HN 0.537 nan 8.380 nan 0.000 0.486 295 G N 1.982 110.783 108.800 0.001 0.000 2.273 295 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 295 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 295 G C -0.199 174.702 174.900 0.002 0.000 1.047 295 G CA 0.262 45.362 45.100 -0.000 0.000 0.869 295 G HN 0.412 nan 8.290 nan 0.000 0.502 296 I N -1.110 119.467 120.570 0.010 0.000 2.730 296 I HA 0.737 4.907 4.170 0.000 0.000 0.298 296 I C -1.172 174.966 176.117 0.035 0.000 1.089 296 I CA -1.363 59.946 61.300 0.014 0.000 1.041 296 I CB 2.147 40.153 38.000 0.009 0.000 1.235 296 I HN 0.060 nan 8.210 nan 0.000 0.423 297 E N 5.663 125.884 120.200 0.036 0.000 2.244 297 E HA 0.610 4.960 4.350 0.000 0.000 0.260 297 E C -0.848 175.775 176.600 0.039 0.000 0.884 297 E CA -0.562 55.883 56.400 0.076 0.000 0.777 297 E CB 1.848 31.603 29.700 0.091 0.000 1.197 297 E HN 0.697 nan 8.360 nan 0.000 0.416 298 A N 3.893 126.755 122.820 0.071 0.000 2.587 298 A HA 0.014 4.334 4.320 0.000 0.000 0.235 298 A C 1.534 179.005 177.584 -0.188 0.000 1.044 298 A CA 0.534 52.548 52.037 -0.039 0.000 0.754 298 A CB 0.350 19.307 19.000 -0.071 0.000 0.968 298 A HN 0.898 nan 8.150 nan 0.000 0.509 299 V N 2.518 122.302 119.914 -0.217 0.000 2.277 299 V HA -0.235 3.885 4.120 0.000 0.000 0.253 299 V C 1.162 176.753 176.094 -0.839 0.000 1.067 299 V CA 2.381 64.413 62.300 -0.446 0.000 1.047 299 V CB -0.368 31.274 31.823 -0.301 0.000 0.649 299 V HN 0.885 nan 8.190 nan 0.000 0.447 300 W N -0.148 121.000 121.300 -0.254 0.000 2.570 300 W HA 0.405 5.065 4.660 -0.000 0.000 0.410 300 W C 1.145 177.551 176.519 -0.188 0.000 0.889 300 W CA -0.158 57.036 57.345 -0.251 0.000 2.386 300 W CB -0.010 29.459 29.460 0.015 0.000 1.228 300 W HN 0.452 nan 8.180 nan 0.000 0.692 301 H N -0.763 118.419 119.070 0.187 0.000 1.452 301 H HA -0.328 4.228 4.556 0.000 0.000 0.090 301 H C 1.024 176.502 175.328 0.250 0.000 0.968 301 H CA 1.607 57.763 56.048 0.179 0.000 1.901 301 H CB -1.410 28.422 29.762 0.116 0.000 2.257 301 H HN 0.082 nan 8.280 nan 0.000 0.961 302 D N 1.220 121.812 120.400 0.319 0.000 2.158 302 D HA -0.123 4.517 4.640 0.000 0.000 0.197 302 D C 2.082 178.462 176.300 0.133 0.000 0.995 302 D CA 1.823 55.923 54.000 0.166 0.000 0.846 302 D CB -0.313 40.511 40.800 0.041 0.000 0.941 302 D HN 0.569 nan 8.370 nan 0.000 0.456 303 E N 0.118 120.415 120.200 0.162 0.000 2.110 303 E HA -0.160 4.190 4.350 0.000 0.000 0.193 303 E C 1.716 178.361 176.600 0.074 0.000 0.988 303 E CA 1.033 57.490 56.400 0.096 0.000 0.804 303 E CB 0.111 29.906 29.700 0.159 0.000 0.745 303 E HN 0.101 nan 8.360 nan 0.000 0.458 304 S N -0.375 115.411 115.700 0.144 0.000 2.368 304 S HA -0.151 4.319 4.470 0.000 0.000 0.224 304 S C 1.592 176.141 174.600 -0.084 0.000 1.029 304 S CA 1.367 59.600 58.200 0.056 0.000 0.988 304 S CB -0.343 62.854 63.200 -0.005 0.000 0.838 304 S HN 0.457 nan 8.310 nan 0.000 0.462 305 H N 0.617 119.694 119.070 0.012 0.000 2.389 305 H HA 0.080 4.636 4.556 0.000 0.000 0.299 305 H C 2.018 177.310 175.328 -0.060 0.000 1.081 305 H CA 1.079 57.114 56.048 -0.021 0.000 1.345 305 H CB -0.282 29.457 29.762 -0.038 0.000 1.393 305 H HN 0.172 nan 8.280 nan 0.000 0.520 306 L N 0.688 121.902 121.223 -0.014 0.000 2.042 306 L HA -0.176 4.164 4.340 0.000 0.000 0.210 306 L C 1.706 178.526 176.870 -0.082 0.000 1.076 306 L CA 1.684 56.435 54.840 -0.150 0.000 0.749 306 L CB -0.521 41.372 42.059 -0.277 0.000 0.893 306 L HN 0.265 nan 8.230 nan 0.000 0.432 307 N N -0.227 118.437 118.700 -0.060 0.000 2.188 307 N HA -0.210 4.530 4.740 0.000 0.000 0.184 307 N C 1.833 177.289 175.510 -0.089 0.000 1.018 307 N CA 1.250 54.285 53.050 -0.025 0.000 0.858 307 N CB -0.048 38.416 38.487 -0.039 0.000 0.989 307 N HN 0.275 nan 8.380 nan 0.000 0.426 308 K N 0.781 121.119 120.400 -0.103 0.000 2.057 308 K HA -0.131 4.189 4.320 0.000 0.000 0.206 308 K C 1.962 178.548 176.600 -0.023 0.000 1.050 308 K CA 1.009 57.228 56.287 -0.112 0.000 0.935 308 K CB -0.718 31.736 32.500 -0.076 0.000 0.715 308 K HN 0.162 nan 8.250 nan 0.000 0.439 309 Y N 0.660 120.916 120.300 -0.074 0.000 2.145 309 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 309 Y C 1.566 177.460 175.900 -0.011 0.000 1.145 309 Y CA 1.800 59.885 58.100 -0.026 0.000 1.148 309 Y CB -0.051 38.326 38.460 -0.138 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.414 120.797 121.223 -0.021 0.000 2.376 310 L HA -0.143 4.197 4.340 0.000 0.000 0.219 310 L C 2.139 178.928 176.870 -0.135 0.000 1.133 310 L CA 0.460 55.208 54.840 -0.152 0.000 0.816 310 L CB -0.433 41.380 42.059 -0.410 0.000 0.933 310 L HN 0.331 nan 8.230 nan 0.000 0.449 311 L N -0.372 120.787 121.223 -0.107 0.000 2.095 311 L HA -0.060 4.280 4.340 0.000 0.000 0.204 311 L C 2.531 179.245 176.870 -0.259 0.000 1.080 311 L CA 1.581 56.334 54.840 -0.144 0.000 0.759 311 L CB -0.379 41.580 42.059 -0.167 0.000 0.914 311 L HN 0.056 nan 8.230 nan 0.000 0.439 312 R N -0.853 119.473 120.500 -0.289 0.000 2.246 312 R HA 0.147 4.487 4.340 0.000 0.000 0.199 312 R C -0.111 175.755 176.300 -0.723 0.000 0.984 312 R CA 0.336 56.168 56.100 -0.446 0.000 1.015 312 R CB -0.637 29.409 30.300 -0.423 0.000 0.930 312 R HN 0.493 nan 8.270 nan 0.000 0.475 313 H N 0.541 119.306 119.070 -0.509 0.000 2.854 313 H HA 0.247 4.803 4.556 0.000 0.000 0.275 313 H C -0.552 174.531 175.328 -0.408 0.000 1.198 313 H CA -0.722 55.031 56.048 -0.491 0.000 1.489 313 H CB 0.841 30.162 29.762 -0.736 0.000 1.519 313 H HN -0.354 nan 8.280 nan 0.000 0.503 314 K N 3.817 123.979 120.400 -0.397 0.000 2.484 314 K HA 0.076 4.396 4.320 0.000 0.000 0.280 314 K C -2.317 174.187 176.600 -0.159 0.000 1.013 314 K CA -1.425 54.520 56.287 -0.569 0.000 1.029 314 K CB 0.177 31.868 32.500 -1.348 0.000 0.902 314 K HN 0.460 nan 8.250 nan 0.000 0.481 315 P HA 0.026 nan 4.420 nan 0.000 0.271 315 P C 0.481 178.014 177.300 0.388 0.000 1.218 315 P CA -0.117 63.104 63.100 0.201 0.000 0.780 315 P CB 0.452 32.252 31.700 0.167 0.000 0.901 316 T N -1.063 113.656 114.554 0.275 0.000 3.113 316 T HA 0.123 4.473 4.350 0.000 0.000 0.256 316 T C 0.560 175.386 174.700 0.210 0.000 1.131 316 T CA 0.575 62.834 62.100 0.265 0.000 1.074 316 T CB -0.039 68.947 68.868 0.197 0.000 0.944 316 T HN 0.382 nan 8.240 nan 0.000 0.516 317 K N 0.175 120.694 120.400 0.199 0.000 2.562 317 K HA 0.612 4.932 4.320 0.000 0.000 0.267 317 K C -1.990 174.667 176.600 0.094 0.000 0.938 317 K CA -0.787 55.548 56.287 0.080 0.000 0.840 317 K CB 3.167 35.644 32.500 -0.038 0.000 1.390 317 K HN -0.100 nan 8.250 nan 0.000 0.428 318 V N 3.553 123.455 119.914 -0.020 0.000 2.531 318 V HA 0.422 4.542 4.120 0.000 0.000 0.301 318 V C -0.451 175.481 176.094 -0.270 0.000 1.034 318 V CA -0.934 61.340 62.300 -0.044 0.000 0.865 318 V CB 1.623 33.405 31.823 -0.068 0.000 0.995 318 V HN 0.564 nan 8.190 nan 0.000 0.424 319 L N 3.917 124.932 121.223 -0.347 0.000 2.312 319 L HA 0.510 4.850 4.340 0.000 0.000 0.281 319 L C 0.915 177.501 176.870 -0.473 0.000 1.070 319 L CA -0.138 54.345 54.840 -0.594 0.000 0.805 319 L CB 1.723 43.240 42.059 -0.903 0.000 1.174 319 L HN 0.835 nan 8.230 nan 0.000 0.434 320 S N 2.103 117.450 115.700 -0.588 0.000 2.624 320 S HA 0.257 4.727 4.470 0.000 0.000 0.263 320 S C -1.966 172.398 174.600 -0.393 0.000 1.287 320 S CA -1.107 56.570 58.200 -0.872 0.000 0.990 320 S CB 0.773 62.827 63.200 -1.910 0.000 0.950 320 S HN 0.435 nan 8.310 nan 0.000 0.561 321 P HA -0.011 nan 4.420 nan 0.000 0.231 321 P C 0.704 177.975 177.300 -0.050 0.000 1.158 321 P CA 0.815 63.876 63.100 -0.065 0.000 0.763 321 P CB -0.125 31.561 31.700 -0.023 0.000 0.805 322 E N -1.554 118.521 120.200 -0.208 0.000 2.204 322 E HA -0.193 4.157 4.350 0.000 0.000 0.195 322 E C 0.850 177.313 176.600 -0.227 0.000 0.990 322 E CA 1.073 57.308 56.400 -0.274 0.000 0.821 322 E CB -0.466 29.045 29.700 -0.315 0.000 0.750 322 E HN 0.460 nan 8.360 nan 0.000 0.477 323 Y N -0.622 119.665 120.300 -0.022 0.000 2.490 323 Y HA 0.199 4.749 4.550 -0.000 0.000 0.281 323 Y C 0.255 176.379 175.900 0.373 0.000 1.174 323 Y CA 0.113 58.305 58.100 0.154 0.000 1.295 323 Y CB 0.681 39.100 38.460 -0.068 0.000 1.062 323 Y HN -0.062 nan 8.280 nan 0.000 0.522 324 L N 0.029 121.460 121.223 0.345 0.000 2.564 324 L HA 0.227 4.567 4.340 0.000 0.000 0.259 324 L C -1.452 175.560 176.870 0.237 0.000 1.101 324 L CA -0.713 54.294 54.840 0.279 0.000 0.900 324 L CB 0.582 42.802 42.059 0.269 0.000 1.110 324 L HN 0.151 nan 8.230 nan 0.000 0.468 325 W N 3.071 124.309 121.300 -0.104 0.000 2.820 325 W HA 0.537 5.197 4.660 -0.000 0.000 0.350 325 W C -1.134 175.299 176.519 -0.143 0.000 1.116 325 W CA -0.544 56.728 57.345 -0.122 0.000 1.146 325 W CB 2.322 31.683 29.460 -0.164 0.000 1.433 325 W HN 0.373 nan 8.180 nan 0.000 0.561 326 D N 2.644 122.598 120.400 -0.745 0.000 2.330 326 D HA 0.053 4.693 4.640 0.000 0.000 0.249 326 D C 0.562 176.565 176.300 -0.495 0.000 1.306 326 D CA -0.123 53.595 54.000 -0.469 0.000 0.956 326 D CB 1.426 41.976 40.800 -0.417 0.000 1.261 326 D HN 0.521 nan 8.370 nan 0.000 0.544 327 Q N 1.928 121.669 119.800 -0.097 0.000 2.167 327 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 327 Q C 0.902 176.935 176.000 0.054 0.000 0.970 327 Q CA 1.524 57.399 55.803 0.120 0.000 0.855 327 Q CB 0.458 29.296 28.738 0.167 0.000 0.911 327 Q HN 0.340 nan 8.270 nan 0.000 0.438 328 Q N 0.244 120.040 119.800 -0.006 0.000 2.084 328 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 328 Q C 1.804 177.793 176.000 -0.018 0.000 0.978 328 Q CA 1.253 57.059 55.803 0.005 0.000 0.844 328 Q CB -0.216 28.519 28.738 -0.006 0.000 0.898 328 Q HN 0.347 nan 8.270 nan 0.000 0.426 329 L N -1.193 119.979 121.223 -0.085 0.000 2.209 329 L HA 0.107 4.447 4.340 0.000 0.000 0.207 329 L C 1.160 177.965 176.870 -0.108 0.000 1.094 329 L CA 1.426 56.204 54.840 -0.104 0.000 0.790 329 L CB 0.216 42.181 42.059 -0.155 0.000 0.932 329 L HN 0.190 nan 8.230 nan 0.000 0.447 330 L N -1.327 119.800 121.223 -0.160 0.000 2.858 330 L HA 0.484 4.824 4.340 0.000 0.000 0.251 330 L C 1.237 178.261 176.870 0.257 0.000 1.149 330 L CA 0.143 54.944 54.840 -0.065 0.000 0.955 330 L CB -0.207 41.563 42.059 -0.481 0.000 1.289 330 L HN 0.368 nan 8.230 nan 0.000 0.542 331 G N 0.667 109.629 108.800 0.270 0.000 2.528 331 G HA2 -0.330 3.630 3.960 0.000 0.000 0.262 331 G HA3 -0.330 3.630 3.960 0.000 0.000 0.262 331 G C -1.112 174.148 174.900 0.600 0.000 1.200 331 G CA 0.117 45.441 45.100 0.373 0.000 0.951 331 G HN 0.176 nan 8.290 nan 0.000 0.566 332 W N 3.187 124.640 121.300 0.256 0.000 2.258 332 W HA 0.525 5.185 4.660 0.000 0.000 0.287 332 W C -2.029 174.520 176.519 0.051 0.000 1.024 332 W CA -1.802 55.613 57.345 0.118 0.000 1.377 332 W CB -0.078 29.415 29.460 0.055 0.000 1.351 332 W HN 0.719 nan 8.180 nan 0.000 0.334 333 P HA 0.244 nan 4.420 nan 0.000 0.272 333 P C 0.699 178.097 177.300 0.163 0.000 1.223 333 P CA 0.121 63.364 63.100 0.239 0.000 0.784 333 P CB 1.262 33.122 31.700 0.266 0.000 0.923 334 A N 2.390 125.250 122.820 0.067 0.000 2.024 334 A HA -0.143 4.177 4.320 0.000 0.000 0.220 334 A C 2.067 179.659 177.584 0.013 0.000 1.164 334 A CA 1.655 53.692 52.037 -0.000 0.000 0.643 334 A CB -1.320 17.666 19.000 -0.023 0.000 0.806 334 A HN 0.444 nan 8.150 nan 0.000 0.451 335 V N -0.328 119.605 119.914 0.031 0.000 2.867 335 V HA 0.013 4.134 4.120 0.000 0.000 0.260 335 V C 0.602 176.716 176.094 0.033 0.000 1.099 335 V CA 0.999 63.289 62.300 -0.017 0.000 1.122 335 V CB -0.428 31.396 31.823 0.001 0.000 0.708 335 V HN 0.443 nan 8.190 nan 0.000 0.490 336 L N 0.911 122.171 121.223 0.062 0.000 2.283 336 L HA 0.433 4.773 4.340 0.000 0.000 0.281 336 L C 1.313 178.314 176.870 0.218 0.000 1.033 336 L CA -0.225 54.650 54.840 0.058 0.000 0.848 336 L CB 1.023 42.931 42.059 -0.251 0.000 1.226 336 L HN 0.109 nan 8.230 nan 0.000 0.429 337 R N 1.465 122.056 120.500 0.152 0.000 2.236 337 R HA 0.095 4.435 4.340 0.000 0.000 0.208 337 R C -0.084 176.345 176.300 0.215 0.000 1.036 337 R CA 0.722 56.914 56.100 0.153 0.000 1.001 337 R CB 0.214 30.552 30.300 0.064 0.000 0.896 337 R HN 0.497 nan 8.270 nan 0.000 0.464 338 K N 0.530 121.001 120.400 0.119 0.000 2.527 338 K HA 0.397 4.717 4.320 0.000 0.000 0.260 338 K C -1.267 175.196 176.600 -0.228 0.000 0.937 338 K CA -0.603 55.695 56.287 0.019 0.000 0.826 338 K CB 2.556 35.046 32.500 -0.016 0.000 1.359 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.633 124.632 121.223 -0.373 0.000 2.318 339 L HA 0.441 4.781 4.340 0.000 0.000 0.277 339 L C 0.860 177.562 176.870 -0.280 0.000 1.008 339 L CA -0.456 54.098 54.840 -0.477 0.000 0.846 339 L CB 1.147 42.759 42.059 -0.746 0.000 1.220 339 L HN 0.554 nan 8.230 nan 0.000 0.423 340 R N 2.484 122.847 120.500 -0.227 0.000 2.105 340 R HA 0.201 4.541 4.340 0.000 0.000 0.214 340 R C -0.044 176.277 176.300 0.035 0.000 1.091 340 R CA 0.706 56.719 56.100 -0.146 0.000 1.007 340 R CB 0.524 30.652 30.300 -0.287 0.000 0.912 340 R HN 0.325 nan 8.270 nan 0.000 0.450 341 F N 2.063 121.912 119.950 -0.168 0.000 2.579 341 F HA 0.304 4.831 4.527 0.000 0.000 0.325 341 F C -0.760 174.959 175.800 -0.136 0.000 1.162 341 F CA -0.786 57.064 58.000 -0.251 0.000 0.946 341 F CB 1.788 40.651 39.000 -0.229 0.000 1.211 341 F HN -0.092 nan 8.300 nan 0.000 0.447 342 T N 2.328 116.679 114.554 -0.338 0.000 2.916 342 T HA 0.816 5.166 4.350 0.000 0.000 0.292 342 T C -0.286 174.196 174.700 -0.364 0.000 1.064 342 T CA -0.892 61.044 62.100 -0.273 0.000 1.011 342 T CB 1.677 70.480 68.868 -0.108 0.000 1.152 342 T HN 0.742 nan 8.240 nan 0.000 0.510 343 A N 1.104 123.766 122.820 -0.263 0.000 2.386 343 A HA 0.590 4.910 4.320 0.000 0.000 0.248 343 A C 0.125 177.637 177.584 -0.120 0.000 1.082 343 A CA -0.600 51.303 52.037 -0.223 0.000 0.789 343 A CB -0.024 18.864 19.000 -0.187 0.000 1.025 343 A HN 0.888 nan 8.150 nan 0.000 0.490 344 V N 5.136 125.013 119.914 -0.061 0.000 2.350 344 V HA 0.307 4.427 4.120 0.000 0.000 0.276 344 V C -1.241 174.907 176.094 0.090 0.000 1.028 344 V CA -0.942 61.394 62.300 0.060 0.000 0.860 344 V CB 0.659 32.609 31.823 0.212 0.000 0.990 344 V HN 1.014 nan 8.190 nan 0.000 0.453 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.136 63.100 0.061 0.000 0.800 345 P CB 0.000 31.724 31.700 0.040 0.000 0.726