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 1lzj_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVGXXXXXX XXXXXXXXXX XXXXERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPSFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYMGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.295 176.300 -0.009 0.000 1.140 63 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 63 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 64 V N 2.416 122.327 119.914 -0.006 0.000 2.963 64 V HA 0.202 4.323 4.120 0.000 0.000 0.306 64 V C 0.488 176.582 176.094 0.000 0.000 1.077 64 V CA 0.514 62.814 62.300 -0.000 0.000 1.124 64 V CB 1.437 33.262 31.823 0.003 0.000 0.987 64 V HN 0.564 nan 8.190 nan 0.000 0.487 65 S N 5.476 121.180 115.700 0.005 0.000 2.572 65 S HA 0.305 4.775 4.470 0.000 0.000 0.279 65 S C -0.243 174.365 174.600 0.015 0.000 1.341 65 S CA -0.497 57.709 58.200 0.010 0.000 1.043 65 S CB 0.100 63.308 63.200 0.012 0.000 0.887 65 S HN 0.639 nan 8.310 nan 0.000 0.516 66 L N 5.255 126.491 121.223 0.021 0.000 2.436 66 L HA 0.420 4.760 4.340 0.000 0.000 0.265 66 L C -1.411 175.481 176.870 0.036 0.000 1.168 66 L CA -1.693 53.166 54.840 0.032 0.000 0.815 66 L CB 0.337 42.424 42.059 0.046 0.000 1.109 66 L HN 0.642 nan 8.230 nan 0.000 0.462 67 P HA 0.146 nan 4.420 nan 0.000 0.279 67 P C -1.041 176.286 177.300 0.046 0.000 1.276 67 P CA -0.884 62.238 63.100 0.035 0.000 0.801 67 P CB 0.668 32.387 31.700 0.033 0.000 1.127 68 R N 1.019 121.538 120.500 0.032 0.000 2.585 68 R HA 0.231 4.571 4.340 0.000 0.000 0.275 68 R C -0.541 175.784 176.300 0.042 0.000 1.018 68 R CA 0.541 56.656 56.100 0.025 0.000 1.072 68 R CB -0.135 30.168 30.300 0.006 0.000 0.953 68 R HN 0.456 nan 8.270 nan 0.000 0.419 69 M N 3.973 123.602 119.600 0.047 0.000 2.433 69 M HA 0.291 4.772 4.480 0.000 0.000 0.290 69 M C -1.373 174.895 176.300 -0.054 0.000 1.173 69 M CA -1.057 54.299 55.300 0.093 0.000 0.905 69 M CB 2.697 35.470 32.600 0.288 0.000 1.692 69 M HN 0.272 nan 8.290 nan 0.000 0.462 70 V N 3.683 123.579 119.914 -0.029 0.000 2.357 70 V HA 0.645 4.765 4.120 0.000 0.000 0.284 70 V C -1.277 174.789 176.094 -0.048 0.000 1.018 70 V CA -0.418 61.794 62.300 -0.146 0.000 0.841 70 V CB 0.857 32.639 31.823 -0.068 0.000 0.991 70 V HN 0.813 nan 8.190 nan 0.000 0.437 71 Y N 3.516 123.818 120.300 0.004 0.000 2.656 71 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 71 Y C -2.987 172.912 175.900 -0.001 0.000 1.179 71 Y CA -3.358 54.743 58.100 0.001 0.000 1.050 71 Y CB 0.090 38.553 38.460 0.006 0.000 1.308 71 Y HN 0.421 nan 8.280 nan 0.000 0.456 72 P HA 0.079 nan 4.420 nan 0.000 0.264 72 P C -0.839 176.574 177.300 0.189 0.000 1.193 72 P CA -0.190 62.989 63.100 0.132 0.000 0.763 72 P CB 0.644 32.402 31.700 0.097 0.000 0.810 73 Q N 4.641 124.491 119.800 0.082 0.000 2.311 73 Q HA 0.111 4.451 4.340 0.000 0.000 0.272 73 Q C -1.909 174.148 176.000 0.095 0.000 1.012 73 Q CA -1.531 54.325 55.803 0.088 0.000 0.891 73 Q CB 0.290 29.044 28.738 0.027 0.000 1.201 73 Q HN 0.332 nan 8.270 nan 0.000 0.391 74 P HA 0.150 nan 4.420 nan 0.000 0.275 74 P C -1.251 176.077 177.300 0.046 0.000 1.227 74 P CA -0.180 62.962 63.100 0.070 0.000 0.781 74 P CB 0.716 32.459 31.700 0.072 0.000 0.906 75 K N 2.435 122.853 120.400 0.030 0.000 2.316 75 K HA 0.185 4.505 4.320 0.000 0.000 0.267 75 K C 1.246 177.855 176.600 0.016 0.000 1.025 75 K CA -0.856 55.443 56.287 0.020 0.000 0.896 75 K CB 1.194 33.702 32.500 0.012 0.000 1.124 75 K HN 0.080 nan 8.250 nan 0.000 0.451 76 V N 2.742 122.666 119.914 0.017 0.000 2.380 76 V HA -0.224 3.897 4.120 0.000 0.000 0.251 76 V C 1.622 177.721 176.094 0.009 0.000 1.063 76 V CA 1.686 63.994 62.300 0.015 0.000 1.055 76 V CB -0.352 31.480 31.823 0.015 0.000 0.657 76 V HN 0.580 nan 8.190 nan 0.000 0.455 77 L N -0.587 120.640 121.223 0.007 0.000 2.653 77 L HA 0.178 4.518 4.340 0.000 0.000 0.231 77 L C 0.209 177.079 176.870 -0.001 0.000 1.153 77 L CA 0.221 55.063 54.840 0.003 0.000 0.933 77 L CB -0.099 41.961 42.059 0.002 0.000 1.175 77 L HN 0.216 nan 8.230 nan 0.000 0.473 78 T N 1.786 116.340 114.554 -0.000 0.000 2.963 78 T HA 0.329 4.680 4.350 0.000 0.000 0.328 78 T C -2.400 172.296 174.700 -0.007 0.000 1.048 78 T CA -0.964 61.133 62.100 -0.005 0.000 1.033 78 T CB 1.798 70.663 68.868 -0.005 0.000 1.010 78 T HN -0.070 nan 8.240 nan 0.000 0.469 79 P HA 0.222 nan 4.420 nan 0.000 0.277 79 P C 1.091 178.375 177.300 -0.025 0.000 1.240 79 P CA -0.596 62.495 63.100 -0.015 0.000 0.798 79 P CB 0.818 32.506 31.700 -0.020 0.000 0.979 80 C N 1.653 120.937 119.300 -0.026 0.000 2.473 80 C HA 0.106 4.566 4.460 0.000 0.000 0.279 80 C C 1.045 175.999 174.990 -0.061 0.000 1.250 80 C CA 0.288 59.283 59.018 -0.039 0.000 1.713 80 C CB -1.105 26.615 27.740 -0.033 0.000 2.066 80 C HN 0.411 nan 8.230 nan 0.000 0.474 81 R N 1.629 122.083 120.500 -0.076 0.000 2.387 81 R HA 0.382 4.723 4.340 0.000 0.000 0.314 81 R C 0.058 176.285 176.300 -0.122 0.000 0.958 81 R CA -0.099 55.923 56.100 -0.130 0.000 0.846 81 R CB 1.156 31.331 30.300 -0.210 0.000 1.147 81 R HN 0.598 nan 8.270 nan 0.000 0.447 82 K N 0.584 120.914 120.400 -0.117 0.000 2.380 82 K HA 0.008 4.328 4.320 0.000 0.000 0.198 82 K C 0.466 177.001 176.600 -0.109 0.000 1.070 82 K CA 0.223 56.456 56.287 -0.091 0.000 1.040 82 K CB 0.674 33.136 32.500 -0.063 0.000 0.903 82 K HN 0.487 nan 8.250 nan 0.000 0.549 83 D N 0.870 121.175 120.400 -0.159 0.000 2.350 83 D HA -0.040 4.600 4.640 0.000 0.000 0.213 83 D C 0.687 176.852 176.300 -0.225 0.000 1.031 83 D CA 0.206 54.107 54.000 -0.165 0.000 0.861 83 D CB 0.122 40.822 40.800 -0.167 0.000 0.926 83 D HN 0.021 nan 8.370 nan 0.000 0.520 84 V N -2.730 116.990 119.914 -0.324 0.000 3.114 84 V HA 0.499 4.619 4.120 0.000 0.000 0.308 84 V C -0.765 175.209 176.094 -0.199 0.000 1.168 84 V CA -1.570 60.503 62.300 -0.379 0.000 1.015 84 V CB 1.997 33.163 31.823 -1.095 0.000 1.050 84 V HN -0.027 nan 8.190 nan 0.000 0.433 85 L N 3.168 124.388 121.223 -0.004 0.000 2.360 85 L HA 0.525 4.865 4.340 0.000 0.000 0.276 85 L C 0.895 177.877 176.870 0.186 0.000 1.121 85 L CA 0.818 55.717 54.840 0.100 0.000 0.845 85 L CB 1.481 43.651 42.059 0.187 0.000 1.143 85 L HN 0.911 nan 8.230 nan 0.000 0.452 86 V N 3.475 123.463 119.914 0.123 0.000 3.578 86 V HA 0.406 4.526 4.120 0.000 0.000 0.290 86 V C 0.156 176.323 176.094 0.121 0.000 1.376 86 V CA 0.150 62.567 62.300 0.194 0.000 1.083 86 V CB 0.309 32.210 31.823 0.132 0.000 0.911 86 V HN 0.485 nan 8.190 nan 0.000 0.433 87 V N 1.284 121.235 119.914 0.062 0.000 2.851 87 V HA 0.652 4.772 4.120 0.000 0.000 0.307 87 V C 0.187 176.234 176.094 -0.080 0.000 1.129 87 V CA 0.471 62.762 62.300 -0.015 0.000 0.932 87 V CB 2.452 34.268 31.823 -0.013 0.000 1.024 87 V HN 0.670 nan 8.190 nan 0.000 0.426 88 T N 3.777 118.179 114.554 -0.254 0.000 2.816 88 T HA 0.444 4.795 4.350 0.000 0.000 0.282 88 T C -1.988 172.446 174.700 -0.443 0.000 0.993 88 T CA -1.299 60.505 62.100 -0.494 0.000 0.994 88 T CB 1.279 69.342 68.868 -1.342 0.000 1.025 88 T HN 0.511 nan 8.240 nan 0.000 0.529 89 P HA 0.071 nan 4.420 nan 0.000 0.228 89 P C 0.325 177.680 177.300 0.092 0.000 1.151 89 P CA 0.625 63.700 63.100 -0.041 0.000 0.770 89 P CB -0.210 31.550 31.700 0.100 0.000 0.786 90 W N -1.786 119.575 121.300 0.102 0.000 3.194 90 W HA 0.507 5.167 4.660 0.000 0.000 0.408 90 W C -0.274 176.297 176.519 0.086 0.000 1.072 90 W CA -0.568 56.826 57.345 0.083 0.000 1.953 90 W CB -0.961 28.547 29.460 0.080 0.000 1.091 90 W HN -0.326 nan 8.180 nan 0.000 0.699 91 L N 0.533 121.715 121.223 -0.069 0.000 3.865 91 L HA -0.252 4.088 4.340 0.000 0.000 0.408 91 L C 0.535 177.390 176.870 -0.026 0.000 1.209 91 L CA 0.591 55.413 54.840 -0.030 0.000 0.940 91 L CB -2.158 39.934 42.059 0.055 0.000 1.971 91 L HN 0.402 nan 8.230 nan 0.000 0.899 92 A N -0.435 122.286 122.820 -0.166 0.000 2.292 92 A HA 0.774 5.094 4.320 0.000 0.000 0.319 92 A C -2.184 175.361 177.584 -0.066 0.000 1.206 92 A CA -1.433 50.585 52.037 -0.033 0.000 0.835 92 A CB 0.657 19.715 19.000 0.095 0.000 1.164 92 A HN -0.001 nan 8.150 nan 0.000 0.505 93 P HA 0.214 nan 4.420 nan 0.000 0.269 93 P C -0.755 176.528 177.300 -0.029 0.000 1.209 93 P CA 0.313 63.411 63.100 -0.003 0.000 0.776 93 P CB 0.446 32.151 31.700 0.008 0.000 0.876 94 I N 2.388 122.962 120.570 0.005 0.000 2.330 94 I HA 0.178 4.348 4.170 0.000 0.000 0.289 94 I C -0.213 175.880 176.117 -0.040 0.000 1.001 94 I CA -1.048 60.216 61.300 -0.060 0.000 1.193 94 I CB 1.496 39.519 38.000 0.038 0.000 1.345 94 I HN -0.039 nan 8.210 nan 0.000 0.461 95 V N 6.345 126.121 119.914 -0.230 0.000 2.405 95 V HA 0.145 4.265 4.120 0.000 0.000 0.264 95 V C -0.658 175.378 176.094 -0.097 0.000 1.048 95 V CA -0.139 62.088 62.300 -0.121 0.000 0.966 95 V CB -0.442 31.190 31.823 -0.318 0.000 1.015 95 V HN 0.575 nan 8.190 nan 0.000 0.477 96 W N 1.957 123.377 121.300 0.201 0.000 2.864 96 W HA 0.583 5.243 4.660 0.001 0.000 0.343 96 W C 0.112 176.730 176.519 0.165 0.000 1.109 96 W CA -1.000 56.442 57.345 0.162 0.000 1.192 96 W CB 1.135 30.624 29.460 0.049 0.000 1.426 96 W HN 0.422 nan 8.180 nan 0.000 0.529 97 E N 0.646 121.044 120.200 0.330 0.000 2.414 97 E HA 0.366 4.716 4.350 0.000 0.000 0.263 97 E C 1.061 177.632 176.600 -0.049 0.000 1.000 97 E CA 1.983 58.401 56.400 0.031 0.000 0.914 97 E CB 0.465 30.174 29.700 0.016 0.000 0.948 97 E HN 0.690 nan 8.360 nan 0.000 0.444 98 G N 2.766 111.410 108.800 -0.260 0.000 2.213 98 G HA2 -0.320 3.641 3.960 0.000 0.000 0.226 98 G HA3 -0.320 3.641 3.960 0.000 0.000 0.226 98 G C 0.964 175.785 174.900 -0.131 0.000 0.992 98 G CA 0.745 45.736 45.100 -0.182 0.000 0.632 98 G HN 0.827 nan 8.290 nan 0.000 0.511 99 T N -1.228 113.292 114.554 -0.058 0.000 3.065 99 T HA 0.548 4.898 4.350 0.000 0.000 0.252 99 T C 0.654 175.432 174.700 0.131 0.000 1.099 99 T CA 0.955 63.106 62.100 0.084 0.000 1.063 99 T CB -0.175 68.836 68.868 0.238 0.000 0.948 99 T HN 1.379 nan 8.240 nan 0.000 0.506 100 F N -0.180 119.774 119.950 0.008 0.000 2.576 100 F HA 0.696 5.223 4.527 0.001 0.000 0.313 100 F C -0.894 174.874 175.800 -0.054 0.000 1.078 100 F CA -1.940 56.047 58.000 -0.023 0.000 0.921 100 F CB 1.094 40.084 39.000 -0.016 0.000 1.232 100 F HN -0.215 nan 8.300 nan 0.000 0.459 101 N N 3.114 121.868 118.700 0.090 0.000 2.485 101 N HA 0.144 4.884 4.740 0.000 0.000 0.243 101 N C 0.383 175.959 175.510 0.110 0.000 0.987 101 N CA -0.283 52.754 53.050 -0.022 0.000 0.940 101 N CB 1.239 39.621 38.487 -0.176 0.000 1.122 101 N HN 0.927 nan 8.380 nan 0.000 0.509 102 I N 3.333 124.003 120.570 0.168 0.000 2.567 102 I HA -0.157 4.013 4.170 0.000 0.000 0.257 102 I C 1.232 177.405 176.117 0.093 0.000 1.184 102 I CA 1.206 62.620 61.300 0.190 0.000 1.451 102 I CB 0.007 38.081 38.000 0.123 0.000 1.089 102 I HN 0.498 nan 8.210 nan 0.000 0.441 103 D N 0.293 120.716 120.400 0.038 0.000 2.117 103 D HA -0.131 4.510 4.640 0.000 0.000 0.198 103 D C 2.332 178.651 176.300 0.032 0.000 0.982 103 D CA 1.523 55.546 54.000 0.037 0.000 0.828 103 D CB -0.119 40.698 40.800 0.028 0.000 0.967 103 D HN 0.382 nan 8.370 nan 0.000 0.464 104 I N 0.754 121.307 120.570 -0.030 0.000 2.179 104 I HA -0.227 3.943 4.170 0.000 0.000 0.242 104 I C 2.460 178.603 176.117 0.044 0.000 1.088 104 I CA 0.740 62.019 61.300 -0.036 0.000 1.357 104 I CB -0.195 37.715 38.000 -0.149 0.000 1.051 104 I HN -0.053 nan 8.210 nan 0.000 0.409 105 L N 0.342 121.616 121.223 0.084 0.000 2.056 105 L HA -0.196 4.144 4.340 0.000 0.000 0.207 105 L C 2.329 179.355 176.870 0.260 0.000 1.078 105 L CA 1.122 56.068 54.840 0.175 0.000 0.749 105 L CB -0.790 41.349 42.059 0.135 0.000 0.901 105 L HN 0.305 nan 8.230 nan 0.000 0.433 106 N N -0.143 118.677 118.700 0.201 0.000 2.104 106 N HA -0.180 4.560 4.740 0.000 0.000 0.190 106 N C 1.797 177.455 175.510 0.246 0.000 1.024 106 N CA 1.099 54.315 53.050 0.276 0.000 0.853 106 N CB -0.127 38.484 38.487 0.207 0.000 1.008 106 N HN 0.323 nan 8.380 nan 0.000 0.424 107 E N 1.251 121.537 120.200 0.143 0.000 2.051 107 E HA -0.168 4.182 4.350 0.000 0.000 0.192 107 E C 1.947 178.599 176.600 0.086 0.000 0.991 107 E CA 0.932 57.390 56.400 0.097 0.000 0.799 107 E CB -0.209 29.531 29.700 0.065 0.000 0.748 107 E HN 0.529 nan 8.360 nan 0.000 0.449 108 Q N -0.573 119.263 119.800 0.059 0.000 2.061 108 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 108 Q C 2.133 178.065 176.000 -0.112 0.000 0.984 108 Q CA 1.457 57.219 55.803 -0.069 0.000 0.846 108 Q CB -0.230 28.400 28.738 -0.180 0.000 0.902 108 Q HN 0.247 nan 8.270 nan 0.000 0.421 109 F N -0.037 119.943 119.950 0.050 0.000 2.293 109 F HA -0.052 4.476 4.527 0.000 0.000 0.297 109 F C 2.409 178.297 175.800 0.147 0.000 1.089 109 F CA 0.544 58.578 58.000 0.058 0.000 1.377 109 F CB 0.111 39.060 39.000 -0.085 0.000 1.051 109 F HN -0.084 nan 8.300 nan 0.000 0.511 110 R N 0.446 121.154 120.500 0.346 0.000 2.092 110 R HA -0.026 4.314 4.340 0.000 0.000 0.231 110 R C 2.182 178.550 176.300 0.113 0.000 1.119 110 R CA 0.862 57.084 56.100 0.204 0.000 0.970 110 R CB -1.075 29.270 30.300 0.075 0.000 0.864 110 R HN 0.340 nan 8.270 nan 0.000 0.440 111 L N 0.734 122.005 121.223 0.080 0.000 2.265 111 L HA -0.156 4.184 4.340 0.000 0.000 0.215 111 L C 1.741 178.634 176.870 0.039 0.000 1.117 111 L CA 1.209 56.074 54.840 0.041 0.000 0.782 111 L CB -0.176 41.893 42.059 0.018 0.000 0.914 111 L HN 0.187 nan 8.230 nan 0.000 0.441 112 Q N -0.764 119.069 119.800 0.055 0.000 2.319 112 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 112 Q C 0.065 176.123 176.000 0.097 0.000 0.896 112 Q CA -0.185 55.653 55.803 0.058 0.000 0.942 112 Q CB 0.190 28.952 28.738 0.040 0.000 1.083 112 Q HN 0.321 nan 8.270 nan 0.000 0.510 113 N N 1.530 120.297 118.700 0.112 0.000 2.705 113 N HA -0.135 4.605 4.740 0.000 0.000 0.255 113 N C -1.340 174.261 175.510 0.151 0.000 1.008 113 N CA 0.741 53.859 53.050 0.114 0.000 0.742 113 N CB -1.036 37.494 38.487 0.073 0.000 0.906 113 N HN 0.078 nan 8.380 nan 0.000 0.541 114 T N 1.353 116.041 114.554 0.224 0.000 2.888 114 T HA 0.184 4.535 4.350 0.000 0.000 0.301 114 T C 0.385 175.205 174.700 0.200 0.000 1.001 114 T CA 0.361 62.616 62.100 0.259 0.000 1.147 114 T CB 0.617 69.700 68.868 0.359 0.000 0.931 114 T HN 0.246 nan 8.240 nan 0.000 0.541 115 T N 4.259 118.924 114.554 0.185 0.000 2.779 115 T HA 0.544 4.894 4.350 0.000 0.000 0.280 115 T C -0.132 174.674 174.700 0.176 0.000 0.987 115 T CA -0.529 61.662 62.100 0.152 0.000 0.966 115 T CB 0.503 69.458 68.868 0.145 0.000 0.933 115 T HN 0.308 nan 8.240 nan 0.000 0.442 116 I N 2.613 123.258 120.570 0.127 0.000 2.354 116 I HA 0.523 4.694 4.170 0.000 0.000 0.292 116 I C 0.883 177.111 176.117 0.183 0.000 0.989 116 I CA -0.319 61.068 61.300 0.145 0.000 1.188 116 I CB 1.548 39.554 38.000 0.009 0.000 1.342 116 I HN 0.697 nan 8.210 nan 0.000 0.457 117 G N 5.827 114.757 108.800 0.217 0.000 2.356 117 G HA2 0.590 4.550 3.960 0.000 0.000 0.298 117 G HA3 0.590 4.550 3.960 0.000 0.000 0.298 117 G C -1.297 173.731 174.900 0.213 0.000 1.145 117 G CA -0.352 44.916 45.100 0.280 0.000 0.850 117 G HN 0.458 nan 8.290 nan 0.000 0.487 118 L N 2.649 124.000 121.223 0.214 0.000 2.343 118 L HA 0.628 4.968 4.340 0.000 0.000 0.278 118 L C 0.455 177.469 176.870 0.240 0.000 0.996 118 L CA -0.520 54.391 54.840 0.119 0.000 0.831 118 L CB 1.824 43.829 42.059 -0.090 0.000 1.232 118 L HN 0.618 nan 8.230 nan 0.000 0.413 119 T N 2.781 117.430 114.554 0.159 0.000 2.824 119 T HA 0.825 5.175 4.350 0.000 0.000 0.280 119 T C -0.353 174.426 174.700 0.131 0.000 0.995 119 T CA -0.383 61.848 62.100 0.217 0.000 1.009 119 T CB 1.470 70.450 68.868 0.187 0.000 0.955 119 T HN 0.829 nan 8.240 nan 0.000 0.452 120 V N -0.045 119.922 119.914 0.089 0.000 3.012 120 V HA 0.812 4.932 4.120 0.000 0.000 0.307 120 V C -1.503 174.555 176.094 -0.060 0.000 1.166 120 V CA -1.431 60.867 62.300 -0.002 0.000 0.974 120 V CB 1.456 33.109 31.823 -0.283 0.000 1.040 120 V HN 0.824 nan 8.190 nan 0.000 0.428 121 F N 2.051 122.026 119.950 0.042 0.000 2.443 121 F HA 0.883 5.410 4.527 0.001 0.000 0.335 121 F C 0.619 176.440 175.800 0.035 0.000 1.104 121 F CA -0.317 57.731 58.000 0.080 0.000 1.013 121 F CB 2.230 41.236 39.000 0.008 0.000 1.136 121 F HN 0.920 nan 8.300 nan 0.000 0.470 122 A N 5.185 128.118 122.820 0.189 0.000 2.815 122 A HA 0.656 4.977 4.320 0.000 0.000 0.318 122 A C -1.135 176.552 177.584 0.172 0.000 1.186 122 A CA -0.419 51.727 52.037 0.181 0.000 0.754 122 A CB -0.112 18.962 19.000 0.124 0.000 1.151 122 A HN 0.499 nan 8.150 nan 0.000 0.452 123 I N 1.755 122.420 120.570 0.159 0.000 2.460 123 I HA 0.395 4.565 4.170 0.000 0.000 0.298 123 I C 0.870 177.070 176.117 0.138 0.000 0.989 123 I CA -0.203 61.167 61.300 0.117 0.000 1.173 123 I CB 1.167 39.206 38.000 0.064 0.000 1.338 123 I HN 0.897 nan 8.210 nan 0.000 0.456 124 K N 3.436 123.905 120.400 0.115 0.000 1.779 124 K HA -0.305 4.015 4.320 0.000 0.000 0.128 124 K C 1.106 177.804 176.600 0.164 0.000 1.288 124 K CA 1.774 58.133 56.287 0.121 0.000 0.398 124 K CB -0.788 31.780 32.500 0.112 0.000 0.609 124 K HN 0.532 nan 8.250 nan 0.000 0.874 125 K N 0.149 120.673 120.400 0.206 0.000 2.442 125 K HA -0.110 4.211 4.320 0.000 0.000 0.198 125 K C 1.851 178.547 176.600 0.159 0.000 1.042 125 K CA 1.413 57.787 56.287 0.146 0.000 0.958 125 K CB -0.179 32.380 32.500 0.099 0.000 0.766 125 K HN 0.282 nan 8.250 nan 0.000 0.474 126 Y N 0.578 120.952 120.300 0.123 0.000 2.616 126 Y HA -0.126 4.425 4.550 0.000 0.000 0.296 126 Y C 2.067 178.078 175.900 0.186 0.000 1.154 126 Y CA 0.168 58.433 58.100 0.275 0.000 1.325 126 Y CB -0.645 37.992 38.460 0.294 0.000 1.007 126 Y HN -0.089 nan 8.280 nan 0.000 0.542 127 V N -2.736 117.293 119.914 0.191 0.000 2.720 127 V HA -0.196 3.924 4.120 0.000 0.000 0.256 127 V C 2.268 178.372 176.094 0.018 0.000 1.082 127 V CA 1.402 63.763 62.300 0.101 0.000 1.101 127 V CB -1.377 30.482 31.823 0.060 0.000 0.693 127 V HN 0.277 nan 8.190 nan 0.000 0.479 128 A N 0.016 122.771 122.820 -0.110 0.000 2.070 128 A HA 0.020 4.340 4.320 0.000 0.000 0.220 128 A C 1.872 179.299 177.584 -0.262 0.000 1.159 128 A CA 1.679 53.565 52.037 -0.251 0.000 0.656 128 A CB -0.862 17.876 19.000 -0.437 0.000 0.800 128 A HN 0.612 nan 8.150 nan 0.000 0.453 129 F N -0.570 119.366 119.950 -0.023 0.000 2.710 129 F HA 0.125 4.652 4.527 0.000 0.000 0.298 129 F C 1.805 177.641 175.800 0.060 0.000 1.137 129 F CA 0.135 58.134 58.000 -0.001 0.000 1.444 129 F CB -0.167 38.816 39.000 -0.029 0.000 1.111 129 F HN 0.100 nan 8.300 nan 0.000 0.580 130 L N 0.292 121.628 121.223 0.190 0.000 2.046 130 L HA -0.254 4.086 4.340 0.000 0.000 0.208 130 L C 2.605 179.577 176.870 0.171 0.000 1.077 130 L CA 1.507 56.442 54.840 0.157 0.000 0.747 130 L CB -0.542 41.561 42.059 0.073 0.000 0.896 130 L HN 0.103 nan 8.230 nan 0.000 0.432 131 K N 0.316 120.781 120.400 0.107 0.000 2.009 131 K HA -0.251 4.070 4.320 0.000 0.000 0.210 131 K C 2.169 178.838 176.600 0.114 0.000 1.049 131 K CA 1.662 57.996 56.287 0.078 0.000 0.929 131 K CB -0.173 32.350 32.500 0.039 0.000 0.714 131 K HN 0.072 nan 8.250 nan 0.000 0.440 132 L N 0.731 122.043 121.223 0.147 0.000 2.093 132 L HA -0.082 4.258 4.340 0.000 0.000 0.208 132 L C 2.043 179.046 176.870 0.221 0.000 1.085 132 L CA 1.457 56.394 54.840 0.161 0.000 0.755 132 L CB -0.632 41.524 42.059 0.161 0.000 0.904 132 L HN 0.261 nan 8.230 nan 0.000 0.435 133 F N -0.307 119.725 119.950 0.137 0.000 2.069 133 F HA -0.256 4.271 4.527 0.000 0.000 0.298 133 F C 2.046 177.950 175.800 0.174 0.000 1.113 133 F CA 2.074 60.185 58.000 0.185 0.000 1.214 133 F CB -0.281 38.811 39.000 0.153 0.000 0.978 133 F HN 0.033 nan 8.300 nan 0.000 0.474 134 L N -0.030 121.327 121.223 0.224 0.000 2.056 134 L HA -0.165 4.175 4.340 0.000 0.000 0.207 134 L C 2.387 179.211 176.870 -0.077 0.000 1.078 134 L CA 1.511 56.319 54.840 -0.053 0.000 0.749 134 L CB -0.798 41.189 42.059 -0.121 0.000 0.901 134 L HN 0.188 nan 8.230 nan 0.000 0.433 135 E N -0.238 119.964 120.200 0.004 0.000 2.106 135 E HA -0.195 4.155 4.350 0.000 0.000 0.192 135 E C 2.169 178.782 176.600 0.020 0.000 0.984 135 E CA 1.850 58.254 56.400 0.006 0.000 0.806 135 E CB -0.115 29.602 29.700 0.028 0.000 0.750 135 E HN 0.602 nan 8.360 nan 0.000 0.458 136 T N -1.069 113.533 114.554 0.080 0.000 2.985 136 T HA 0.084 4.434 4.350 0.000 0.000 0.266 136 T C 2.083 176.838 174.700 0.091 0.000 1.076 136 T CA 0.750 62.955 62.100 0.174 0.000 1.135 136 T CB -0.023 69.033 68.868 0.313 0.000 0.890 136 T HN 0.125 nan 8.240 nan 0.000 0.480 137 A N 1.897 124.658 122.820 -0.097 0.000 1.933 137 A HA -0.071 4.249 4.320 0.000 0.000 0.218 137 A C 2.433 179.907 177.584 -0.183 0.000 1.175 137 A CA 1.282 53.018 52.037 -0.502 0.000 0.628 137 A CB -0.531 18.199 19.000 -0.450 0.000 0.814 137 A HN 0.420 nan 8.150 nan 0.000 0.444 138 E N 0.229 120.397 120.200 -0.053 0.000 2.153 138 E HA -0.148 4.202 4.350 0.000 0.000 0.194 138 E C 1.772 178.313 176.600 -0.100 0.000 0.988 138 E CA 1.180 57.571 56.400 -0.014 0.000 0.811 138 E CB -0.187 29.511 29.700 -0.004 0.000 0.746 138 E HN 0.677 nan 8.360 nan 0.000 0.466 139 K N -0.884 119.409 120.400 -0.178 0.000 2.314 139 K HA 0.000 4.321 4.320 0.000 0.000 0.198 139 K C 1.206 177.498 176.600 -0.514 0.000 1.045 139 K CA 0.694 56.763 56.287 -0.363 0.000 0.988 139 K CB 0.163 32.354 32.500 -0.515 0.000 0.783 139 K HN 0.234 nan 8.250 nan 0.000 0.484 140 H N -2.399 116.608 119.070 -0.105 0.000 3.457 140 H HA 0.136 4.692 4.556 0.001 0.000 0.255 140 H C -0.754 174.409 175.328 -0.276 0.000 1.082 140 H CA -0.523 55.449 56.048 -0.127 0.000 1.189 140 H CB 0.663 30.419 29.762 -0.011 0.000 1.511 140 H HN -0.062 nan 8.280 nan 0.000 0.527 141 F N 2.773 122.424 119.950 -0.498 0.000 2.371 141 F HA 0.236 4.763 4.527 0.000 0.000 0.363 141 F C 0.153 175.739 175.800 -0.357 0.000 1.122 141 F CA -0.947 56.700 58.000 -0.589 0.000 1.129 141 F CB 0.519 38.947 39.000 -0.953 0.000 1.173 141 F HN 0.045 nan 8.300 nan 0.000 0.489 142 M N 4.772 123.870 119.600 -0.838 0.000 2.503 142 M HA -0.185 4.295 4.480 0.000 0.000 0.199 142 M C -0.515 175.663 176.300 -0.205 0.000 0.466 142 M CA 0.342 55.273 55.300 -0.615 0.000 0.510 142 M CB -2.860 29.206 32.600 -0.889 0.000 1.858 142 M HN 0.181 nan 8.290 nan 0.000 0.799 143 V N 0.477 120.301 119.914 -0.149 0.000 2.540 143 V HA 0.367 4.487 4.120 0.000 0.000 0.297 143 V C 1.693 177.753 176.094 -0.057 0.000 1.024 143 V CA 1.633 63.886 62.300 -0.078 0.000 1.105 143 V CB 0.781 32.567 31.823 -0.061 0.000 0.938 143 V HN 0.941 nan 8.190 nan 0.000 0.482 144 G N 3.773 112.506 108.800 -0.112 0.000 2.238 144 G HA2 -0.175 3.786 3.960 0.000 0.000 0.217 144 G HA3 -0.175 3.786 3.960 0.000 0.000 0.217 144 G C -0.044 174.623 174.900 -0.388 0.000 0.996 144 G CA 0.106 45.069 45.100 -0.227 0.000 0.632 144 G HN 0.782 nan 8.290 nan 0.000 0.503 145 H N 0.053 119.066 119.070 -0.095 0.000 2.615 145 H HA 0.745 5.301 4.556 0.000 0.000 0.346 145 H C 0.607 175.885 175.328 -0.084 0.000 1.200 145 H CA -0.727 55.269 56.048 -0.087 0.000 1.264 145 H CB 0.717 30.396 29.762 -0.139 0.000 1.699 145 H HN 0.171 nan 8.280 nan 0.000 0.567 146 R N 0.994 121.540 120.500 0.077 0.000 2.347 146 R HA 0.353 4.693 4.340 0.000 0.000 0.304 146 R C -1.025 175.280 176.300 0.008 0.000 1.072 146 R CA -0.299 55.817 56.100 0.027 0.000 0.980 146 R CB 0.585 30.915 30.300 0.050 0.000 0.986 146 R HN 0.198 nan 8.270 nan 0.000 0.448 147 V N 2.910 122.792 119.914 -0.052 0.000 2.656 147 V HA 0.226 4.347 4.120 0.000 0.000 0.307 147 V C -0.799 175.209 176.094 -0.143 0.000 1.051 147 V CA -0.779 61.454 62.300 -0.110 0.000 0.893 147 V CB 1.878 33.556 31.823 -0.242 0.000 0.999 147 V HN 0.785 nan 8.190 nan 0.000 0.426 148 H N 3.542 122.483 119.070 -0.215 0.000 2.800 148 H HA 0.541 5.097 4.556 0.000 0.000 0.322 148 H C -1.445 173.657 175.328 -0.376 0.000 0.979 148 H CA -0.573 55.304 56.048 -0.285 0.000 1.277 148 H CB 0.918 30.558 29.762 -0.203 0.000 1.484 148 H HN 0.629 nan 8.280 nan 0.000 0.512 149 Y N 3.918 124.213 120.300 -0.008 0.000 2.304 149 Y HA 0.159 4.709 4.550 0.000 0.000 0.328 149 Y C -0.667 175.101 175.900 -0.220 0.000 1.123 149 Y CA -0.366 57.716 58.100 -0.031 0.000 1.218 149 Y CB 0.681 39.151 38.460 0.017 0.000 1.207 149 Y HN 0.560 nan 8.280 nan 0.000 0.495 150 Y N 1.594 122.016 120.300 0.203 0.000 2.338 150 Y HA 0.476 5.026 4.550 0.000 0.000 0.328 150 Y C -0.732 175.072 175.900 -0.160 0.000 0.965 150 Y CA -1.106 56.972 58.100 -0.037 0.000 1.208 150 Y CB 1.250 39.712 38.460 0.004 0.000 1.132 150 Y HN 0.244 nan 8.280 nan 0.000 0.469 151 V N 5.275 125.103 119.914 -0.143 0.000 2.333 151 V HA 0.279 4.399 4.120 0.000 0.000 0.274 151 V C -0.554 175.339 176.094 -0.334 0.000 1.028 151 V CA -0.798 61.405 62.300 -0.163 0.000 0.851 151 V CB 0.027 31.799 31.823 -0.086 0.000 1.000 151 V HN 0.488 nan 8.190 nan 0.000 0.456 152 F N 3.412 123.193 119.950 -0.281 0.000 2.404 152 F HA 0.613 5.141 4.527 0.000 0.000 0.358 152 F C 0.645 176.366 175.800 -0.132 0.000 1.120 152 F CA 0.110 57.931 58.000 -0.298 0.000 1.144 152 F CB 1.665 40.211 39.000 -0.758 0.000 1.133 152 F HN 0.455 nan 8.300 nan 0.000 0.495 153 T N 1.197 115.802 114.554 0.085 0.000 2.868 153 T HA 0.219 4.569 4.350 0.000 0.000 0.306 153 T C 0.005 174.756 174.700 0.085 0.000 1.224 153 T CA -0.749 61.406 62.100 0.091 0.000 1.012 153 T CB 1.220 70.115 68.868 0.045 0.000 1.221 153 T HN 0.605 nan 8.240 nan 0.000 0.499 154 D N 1.471 121.922 120.400 0.084 0.000 2.339 154 D HA 0.079 4.720 4.640 0.000 0.000 0.217 154 D C 0.317 176.645 176.300 0.046 0.000 1.050 154 D CA 0.275 54.315 54.000 0.066 0.000 0.856 154 D CB 0.279 41.119 40.800 0.067 0.000 0.922 154 D HN 0.559 nan 8.370 nan 0.000 0.518 155 Q N 0.328 120.153 119.800 0.042 0.000 3.122 155 Q HA 0.264 4.604 4.340 0.000 0.000 0.282 155 Q C -2.161 173.849 176.000 0.017 0.000 0.947 155 Q CA -1.590 54.230 55.803 0.028 0.000 0.812 155 Q CB 2.037 30.794 28.738 0.032 0.000 1.333 155 Q HN -0.031 nan 8.270 nan 0.000 0.430 156 P HA -0.249 nan 4.420 nan 0.000 0.216 156 P C 0.967 178.264 177.300 -0.005 0.000 1.150 156 P CA 1.403 64.501 63.100 -0.004 0.000 0.843 156 P CB 0.316 32.011 31.700 -0.007 0.000 0.787 157 A N -0.662 122.157 122.820 -0.001 0.000 2.168 157 A HA 0.145 4.465 4.320 0.000 0.000 0.215 157 A C 2.072 179.655 177.584 -0.003 0.000 1.152 157 A CA 1.341 53.377 52.037 -0.003 0.000 0.716 157 A CB -1.128 17.871 19.000 -0.001 0.000 0.794 157 A HN 0.211 nan 8.150 nan 0.000 0.465 158 A N -0.631 122.190 122.820 0.001 0.000 2.275 158 A HA 0.432 4.752 4.320 0.000 0.000 0.212 158 A C 0.677 178.261 177.584 0.000 0.000 1.201 158 A CA 0.011 52.049 52.037 0.001 0.000 0.843 158 A CB -0.215 18.790 19.000 0.008 0.000 0.873 158 A HN 0.192 nan 8.150 nan 0.000 0.492 159 V N 3.691 123.603 119.914 -0.003 0.000 2.479 159 V HA 0.140 4.261 4.120 0.000 0.000 0.281 159 V C -1.668 174.419 176.094 -0.012 0.000 1.031 159 V CA -1.237 61.059 62.300 -0.008 0.000 1.038 159 V CB 0.411 32.223 31.823 -0.019 0.000 0.981 159 V HN 0.435 nan 8.190 nan 0.000 0.478 160 P HA 0.110 nan 4.420 nan 0.000 0.272 160 P C -0.454 176.834 177.300 -0.020 0.000 1.223 160 P CA -0.607 62.486 63.100 -0.011 0.000 0.784 160 P CB 0.772 32.470 31.700 -0.004 0.000 0.923 161 R N 2.414 122.904 120.500 -0.018 0.000 2.308 161 R HA 0.288 4.629 4.340 0.000 0.000 0.325 161 R C -1.084 175.202 176.300 -0.023 0.000 1.161 161 R CA -0.329 55.758 56.100 -0.022 0.000 1.022 161 R CB -0.325 29.965 30.300 -0.017 0.000 1.091 161 R HN 0.279 nan 8.270 nan 0.000 0.497 162 V N 4.005 123.898 119.914 -0.035 0.000 2.427 162 V HA 0.190 4.310 4.120 0.000 0.000 0.286 162 V C 0.361 176.435 176.094 -0.033 0.000 1.034 162 V CA -0.582 61.696 62.300 -0.038 0.000 0.893 162 V CB 1.953 33.738 31.823 -0.064 0.000 0.982 162 V HN 0.662 nan 8.190 nan 0.000 0.452 163 T N 7.065 121.606 114.554 -0.022 0.000 2.814 163 T HA 0.447 4.797 4.350 0.000 0.000 0.297 163 T C -0.130 174.566 174.700 -0.007 0.000 0.956 163 T CA 0.040 62.132 62.100 -0.014 0.000 1.123 163 T CB -0.002 68.859 68.868 -0.012 0.000 0.902 163 T HN 0.334 nan 8.240 nan 0.000 0.528 164 L N 2.458 123.683 121.223 0.003 0.000 2.331 164 L HA 0.626 4.966 4.340 0.000 0.000 0.275 164 L C 1.234 178.113 176.870 0.015 0.000 1.022 164 L CA -1.206 53.652 54.840 0.030 0.000 0.812 164 L CB 1.184 43.279 42.059 0.061 0.000 1.257 164 L HN 0.697 nan 8.230 nan 0.000 0.435 165 G N 0.208 109.019 108.800 0.018 0.000 2.634 165 G HA2 0.188 4.148 3.960 0.000 0.000 0.255 165 G HA3 0.188 4.148 3.960 0.000 0.000 0.255 165 G C -0.023 174.872 174.900 -0.010 0.000 1.205 165 G CA -0.230 44.868 45.100 -0.003 0.000 0.884 165 G HN 0.525 nan 8.290 nan 0.000 0.549 166 T N -1.013 113.530 114.554 -0.020 0.000 2.940 166 T HA 0.390 4.740 4.350 0.000 0.000 0.309 166 T C 1.606 176.287 174.700 -0.031 0.000 1.056 166 T CA 1.753 63.838 62.100 -0.025 0.000 1.137 166 T CB -0.005 68.848 68.868 -0.025 0.000 0.976 166 T HN 2.043 nan 8.240 nan 0.000 0.547 167 G N 3.802 112.582 108.800 -0.035 0.000 2.148 167 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 167 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 167 G C 0.048 174.917 174.900 -0.051 0.000 0.981 167 G CA 0.334 45.410 45.100 -0.039 0.000 0.670 167 G HN 0.860 nan 8.290 nan 0.000 0.528 168 R N -0.007 120.463 120.500 -0.050 0.000 2.621 168 R HA 0.639 4.979 4.340 0.000 0.000 0.292 168 R C 0.007 176.272 176.300 -0.058 0.000 0.969 168 R CA -0.680 55.385 56.100 -0.058 0.000 0.887 168 R CB 1.569 31.869 30.300 0.000 0.000 1.180 168 R HN 0.569 nan 8.270 nan 0.000 0.450 169 Q N 2.425 122.150 119.800 -0.125 0.000 2.495 169 Q HA 0.665 5.005 4.340 0.000 0.000 0.287 169 Q C -1.562 174.391 176.000 -0.078 0.000 1.078 169 Q CA -1.108 54.592 55.803 -0.172 0.000 0.793 169 Q CB 2.531 31.033 28.738 -0.394 0.000 1.459 169 Q HN 0.517 nan 8.270 nan 0.000 0.422 170 L N 0.771 121.967 121.223 -0.046 0.000 2.410 170 L HA 0.671 5.011 4.340 0.000 0.000 0.270 170 L C -1.528 175.330 176.870 -0.019 0.000 0.983 170 L CA -0.322 54.546 54.840 0.046 0.000 0.822 170 L CB 2.565 44.654 42.059 0.049 0.000 1.285 170 L HN 0.829 nan 8.230 nan 0.000 0.409 171 S N 3.079 118.779 115.700 -0.002 0.000 2.473 171 S HA 0.609 5.079 4.470 0.000 0.000 0.307 171 S C -0.784 173.776 174.600 -0.067 0.000 1.094 171 S CA -0.536 57.663 58.200 -0.002 0.000 1.070 171 S CB 1.993 65.245 63.200 0.086 0.000 1.019 171 S HN 0.374 nan 8.310 nan 0.000 0.480 172 V N 4.651 124.519 119.914 -0.076 0.000 2.370 172 V HA 0.418 4.538 4.120 0.000 0.000 0.279 172 V C -0.840 175.164 176.094 -0.151 0.000 1.029 172 V CA -0.652 61.580 62.300 -0.114 0.000 0.870 172 V CB 1.025 32.807 31.823 -0.068 0.000 0.984 172 V HN 0.621 nan 8.190 nan 0.000 0.451 173 L N 4.519 125.580 121.223 -0.269 0.000 2.319 173 L HA 0.526 4.866 4.340 0.000 0.000 0.281 173 L C 0.127 176.930 176.870 -0.112 0.000 1.005 173 L CA -0.277 54.407 54.840 -0.261 0.000 0.828 173 L CB 1.277 42.984 42.059 -0.587 0.000 1.227 173 L HN 0.725 nan 8.230 nan 0.000 0.415 174 E N 2.687 122.870 120.200 -0.028 0.000 2.338 174 E HA 0.475 4.825 4.350 0.000 0.000 0.272 174 E C -0.729 175.922 176.600 0.084 0.000 1.029 174 E CA -0.393 56.023 56.400 0.027 0.000 0.872 174 E CB 1.413 31.123 29.700 0.016 0.000 1.015 174 E HN 0.463 nan 8.360 nan 0.000 0.417 175 V N 0.727 120.709 119.914 0.114 0.000 3.074 175 V HA 1.023 5.143 4.120 0.000 0.000 0.314 175 V C 0.079 176.229 176.094 0.094 0.000 1.117 175 V CA -0.023 62.360 62.300 0.138 0.000 1.014 175 V CB 1.596 33.550 31.823 0.219 0.000 1.057 175 V HN 0.828 nan 8.190 nan 0.000 0.438 198 R N 1.449 121.912 120.500 -0.063 0.000 2.235 198 R HA -0.006 4.334 4.340 0.000 0.000 0.213 198 R C 1.843 178.112 176.300 -0.052 0.000 1.059 198 R CA 1.263 57.343 56.100 -0.034 0.000 0.997 198 R CB 0.082 30.364 30.300 -0.030 0.000 0.884 198 R HN 0.370 nan 8.270 nan 0.000 0.462 199 R N 0.046 120.458 120.500 -0.146 0.000 2.080 199 R HA -0.104 4.236 4.340 0.000 0.000 0.236 199 R C 1.651 177.890 176.300 -0.102 0.000 1.137 199 R CA 2.019 58.011 56.100 -0.181 0.000 0.943 199 R CB -0.717 29.362 30.300 -0.368 0.000 0.846 199 R HN 0.241 nan 8.270 nan 0.000 0.431 200 F N 0.109 119.990 119.950 -0.114 0.000 2.126 200 F HA -0.233 4.294 4.527 0.000 0.000 0.299 200 F C 2.099 177.865 175.800 -0.057 0.000 1.096 200 F CA 0.779 58.698 58.000 -0.134 0.000 1.255 200 F CB -0.279 38.617 39.000 -0.173 0.000 0.997 200 F HN 0.020 nan 8.300 nan 0.000 0.479 201 L N -0.184 121.127 121.223 0.147 0.000 2.079 201 L HA -0.246 4.094 4.340 0.000 0.000 0.210 201 L C 2.469 179.375 176.870 0.061 0.000 1.081 201 L CA 1.727 56.612 54.840 0.075 0.000 0.752 201 L CB -0.644 41.440 42.059 0.042 0.000 0.896 201 L HN 0.217 nan 8.230 nan 0.000 0.433 202 S N -2.162 113.575 115.700 0.063 0.000 2.524 202 S HA 0.027 4.497 4.470 0.000 0.000 0.216 202 S C 1.457 176.113 174.600 0.092 0.000 0.987 202 S CA -0.045 58.191 58.200 0.060 0.000 0.909 202 S CB 0.115 63.340 63.200 0.042 0.000 0.781 202 S HN 0.465 nan 8.310 nan 0.000 0.521 203 E N 0.822 121.103 120.200 0.135 0.000 2.340 203 E HA 0.208 4.559 4.350 0.000 0.000 0.198 203 E C 0.473 177.203 176.600 0.217 0.000 0.961 203 E CA 0.455 56.974 56.400 0.197 0.000 0.905 203 E CB 1.158 31.017 29.700 0.266 0.000 0.884 203 E HN 0.553 nan 8.360 nan 0.000 0.491 204 V N -1.799 118.228 119.914 0.188 0.000 3.130 204 V HA 0.341 4.462 4.120 0.000 0.000 0.310 204 V C -0.263 175.875 176.094 0.072 0.000 1.158 204 V CA -0.846 61.552 62.300 0.163 0.000 1.029 204 V CB 2.257 34.203 31.823 0.206 0.000 1.057 204 V HN -0.202 nan 8.190 nan 0.000 0.436 205 D N -0.277 120.154 120.400 0.051 0.000 2.262 205 D HA 0.176 4.816 4.640 0.000 0.000 0.212 205 D C -0.410 175.673 176.300 -0.361 0.000 0.964 205 D CA 1.665 55.587 54.000 -0.131 0.000 0.875 205 D CB 0.386 41.141 40.800 -0.075 0.000 0.996 205 D HN 0.648 nan 8.370 nan 0.000 0.497 206 Y N -0.218 120.113 120.300 0.051 0.000 2.512 206 Y HA 0.491 5.041 4.550 0.001 0.000 0.348 206 Y C -0.192 175.709 175.900 0.003 0.000 0.990 206 Y CA -0.822 57.301 58.100 0.038 0.000 1.033 206 Y CB 2.227 40.720 38.460 0.055 0.000 1.259 206 Y HN -0.330 nan 8.280 nan 0.000 0.461 207 L N 2.949 124.239 121.223 0.111 0.000 2.346 207 L HA 0.743 5.083 4.340 0.000 0.000 0.276 207 L C -1.266 175.612 176.870 0.013 0.000 1.006 207 L CA -1.091 53.721 54.840 -0.046 0.000 0.817 207 L CB 1.873 43.767 42.059 -0.276 0.000 1.272 207 L HN 0.356 nan 8.230 nan 0.000 0.421 208 V N 1.915 121.847 119.914 0.030 0.000 2.444 208 V HA 0.355 4.475 4.120 0.000 0.000 0.294 208 V C -0.644 175.368 176.094 -0.137 0.000 1.022 208 V CA -0.578 61.765 62.300 0.072 0.000 0.850 208 V CB 1.786 33.801 31.823 0.321 0.000 0.992 208 V HN 0.812 nan 8.190 nan 0.000 0.426 209 C N 5.673 124.742 119.300 -0.385 0.000 2.301 209 C HA 0.834 5.295 4.460 0.000 0.000 0.323 209 C C 0.182 174.949 174.990 -0.370 0.000 1.265 209 C CA -0.771 57.956 59.018 -0.485 0.000 1.503 209 C CB 0.393 27.517 27.740 -1.028 0.000 2.195 209 C HN 0.797 nan 8.230 nan 0.000 0.477 210 V N -0.134 119.698 119.914 -0.137 0.000 3.130 210 V HA 0.691 4.811 4.120 0.000 0.000 0.310 210 V C -0.899 175.234 176.094 0.065 0.000 1.158 210 V CA -0.590 61.698 62.300 -0.020 0.000 1.029 210 V CB 1.661 33.449 31.823 -0.060 0.000 1.057 210 V HN 0.574 nan 8.190 nan 0.000 0.436 211 D N 0.481 120.941 120.400 0.100 0.000 2.362 211 D HA 0.347 4.987 4.640 0.000 0.000 0.242 211 D C 0.598 176.859 176.300 -0.066 0.000 1.132 211 D CA 0.214 54.226 54.000 0.021 0.000 0.907 211 D CB 1.983 42.775 40.800 -0.015 0.000 1.195 211 D HN 0.497 nan 8.370 nan 0.000 0.429 212 V N 1.316 121.132 119.914 -0.164 0.000 3.174 212 V HA -0.062 4.058 4.120 0.000 0.000 0.254 212 V C 0.298 176.244 176.094 -0.246 0.000 1.120 212 V CA 0.611 62.705 62.300 -0.345 0.000 1.114 212 V CB -0.151 31.544 31.823 -0.213 0.000 0.756 212 V HN 0.557 nan 8.190 nan 0.000 0.467 213 D N 1.124 121.254 120.400 -0.450 0.000 2.934 213 D HA 0.167 4.807 4.640 0.000 0.000 0.237 213 D C 0.039 176.027 176.300 -0.521 0.000 1.158 213 D CA 0.130 53.511 54.000 -1.032 0.000 0.971 213 D CB 0.084 40.079 40.800 -1.342 0.000 1.123 213 D HN 0.274 nan 8.370 nan 0.000 0.467 214 M N 0.582 120.030 119.600 -0.254 0.000 2.683 214 M HA 0.377 4.857 4.480 0.000 0.000 0.274 214 M C -0.684 175.558 176.300 -0.097 0.000 1.272 214 M CA -0.533 54.566 55.300 -0.335 0.000 0.833 214 M CB 2.542 34.696 32.600 -0.744 0.000 1.708 214 M HN 0.216 nan 8.290 nan 0.000 0.463 215 E N 0.410 120.462 120.200 -0.247 0.000 2.356 215 E HA 0.671 5.021 4.350 0.000 0.000 0.275 215 E C -1.842 174.722 176.600 -0.061 0.000 0.904 215 E CA -0.668 55.710 56.400 -0.036 0.000 0.757 215 E CB 1.937 31.665 29.700 0.046 0.000 1.232 215 E HN 0.336 nan 8.360 nan 0.000 0.442 216 F N 1.368 121.419 119.950 0.169 0.000 2.410 216 F HA 0.400 4.927 4.527 0.001 0.000 0.348 216 F C 1.509 177.297 175.800 -0.020 0.000 1.106 216 F CA -0.410 57.683 58.000 0.155 0.000 1.163 216 F CB 1.237 40.321 39.000 0.139 0.000 1.129 216 F HN 0.453 nan 8.300 nan 0.000 0.516 217 R N 0.254 120.709 120.500 -0.074 0.000 2.419 217 R HA 0.180 4.520 4.340 0.000 0.000 0.235 217 R C -0.519 175.415 176.300 -0.610 0.000 0.899 217 R CA 0.009 55.959 56.100 -0.251 0.000 1.048 217 R CB 0.566 30.789 30.300 -0.128 0.000 1.182 217 R HN 0.563 nan 8.270 nan 0.000 0.544 218 D N -0.959 119.038 120.400 -0.670 0.000 2.692 218 D HA 0.023 4.664 4.640 0.000 0.000 0.303 218 D C -1.432 174.806 176.300 -0.104 0.000 1.278 218 D CA -0.809 52.950 54.000 -0.402 0.000 0.852 218 D CB 1.001 41.730 40.800 -0.118 0.000 1.375 218 D HN -0.019 nan 8.370 nan 0.000 0.453 219 H N -0.079 119.025 119.070 0.057 0.000 3.192 219 H HA 0.299 4.856 4.556 0.000 0.000 0.295 219 H C -0.820 174.575 175.328 0.112 0.000 0.943 219 H CA 0.835 56.962 56.048 0.131 0.000 1.416 219 H CB 0.222 30.063 29.762 0.131 0.000 1.434 219 H HN -0.070 nan 8.280 nan 0.000 0.565 220 V N 6.278 125.993 119.914 -0.331 0.000 2.419 220 V HA 0.498 4.619 4.120 0.000 0.000 0.287 220 V C 0.669 176.428 176.094 -0.557 0.000 1.017 220 V CA 0.205 62.445 62.300 -0.100 0.000 0.844 220 V CB 1.220 33.262 31.823 0.364 0.000 1.011 220 V HN 1.039 nan 8.190 nan 0.000 0.429 221 G N 2.175 110.611 108.800 -0.606 0.000 3.243 221 G HA2 0.512 4.473 3.960 0.000 0.000 0.248 221 G HA3 0.512 4.473 3.960 0.000 0.000 0.248 221 G C 0.894 175.455 174.900 -0.564 0.000 1.267 221 G CA 0.236 44.973 45.100 -0.604 0.000 0.906 221 G HN 0.802 nan 8.290 nan 0.000 0.592 222 V N -0.339 119.202 119.914 -0.622 0.000 3.078 222 V HA -0.034 4.086 4.120 0.000 0.000 0.265 222 V C 2.215 177.795 176.094 -0.857 0.000 1.122 222 V CA 2.284 64.005 62.300 -0.964 0.000 1.141 222 V CB -0.655 30.418 31.823 -1.250 0.000 0.735 222 V HN 0.732 nan 8.190 nan 0.000 0.498 223 E N 2.791 122.609 120.200 -0.637 0.000 2.267 223 E HA -0.250 4.100 4.350 0.000 0.000 0.197 223 E C 1.992 178.182 176.600 -0.683 0.000 0.998 223 E CA 2.110 58.087 56.400 -0.705 0.000 0.830 223 E CB -0.664 28.266 29.700 -1.283 0.000 0.751 223 E HN 0.886 nan 8.360 nan 0.000 0.491 224 I N -1.528 118.590 120.570 -0.754 0.000 3.226 224 I HA 0.140 4.311 4.170 0.000 0.000 0.277 224 I C 0.874 176.492 176.117 -0.830 0.000 1.243 224 I CA -0.240 60.506 61.300 -0.923 0.000 1.459 224 I CB -0.096 37.237 38.000 -1.111 0.000 1.093 224 I HN -0.160 nan 8.210 nan 0.000 0.453 225 L N 2.135 122.907 121.223 -0.752 0.000 2.416 225 L HA 0.387 4.727 4.340 0.000 0.000 0.272 225 L C 0.262 176.957 176.870 -0.291 0.000 1.161 225 L CA 0.452 54.858 54.840 -0.724 0.000 0.845 225 L CB 0.796 42.039 42.059 -1.359 0.000 1.119 225 L HN 0.269 nan 8.230 nan 0.000 0.464 226 T N 2.035 116.587 114.554 -0.004 0.000 2.717 226 T HA 0.214 4.564 4.350 0.000 0.000 0.315 226 T C -2.381 172.554 174.700 0.392 0.000 1.746 226 T CA -0.664 61.574 62.100 0.230 0.000 1.001 226 T CB 1.393 70.346 68.868 0.141 0.000 1.673 226 T HN 0.187 nan 8.240 nan 0.000 0.498 227 P HA 0.144 nan 4.420 nan 0.000 0.216 227 P C -0.291 177.133 177.300 0.206 0.000 1.150 227 P CA 0.739 63.983 63.100 0.241 0.000 0.837 227 P CB 0.173 31.972 31.700 0.164 0.000 0.786 228 L N -1.212 120.134 121.223 0.205 0.000 2.543 228 L HA 0.499 4.839 4.340 0.000 0.000 0.265 228 L C -1.525 175.457 176.870 0.188 0.000 0.945 228 L CA -1.206 53.715 54.840 0.136 0.000 0.869 228 L CB 0.972 43.094 42.059 0.104 0.000 1.294 228 L HN -0.144 nan 8.230 nan 0.000 0.405 229 F N 2.348 122.328 119.950 0.050 0.000 2.599 229 F HA 1.026 5.553 4.527 0.000 0.000 0.311 229 F C -0.049 175.737 175.800 -0.023 0.000 1.076 229 F CA -0.510 57.484 58.000 -0.011 0.000 0.937 229 F CB 1.628 40.572 39.000 -0.092 0.000 1.282 229 F HN 0.631 nan 8.300 nan 0.000 0.460 230 G N 0.189 109.073 108.800 0.141 0.000 2.630 230 G HA2 0.625 4.586 3.960 0.000 0.000 0.296 230 G HA3 0.625 4.586 3.960 0.000 0.000 0.296 230 G C -1.782 173.267 174.900 0.249 0.000 1.285 230 G CA -1.120 44.011 45.100 0.053 0.000 0.958 230 G HN 0.765 nan 8.290 nan 0.000 0.479 231 T N 1.005 115.724 114.554 0.276 0.000 2.824 231 T HA 0.410 4.760 4.350 0.000 0.000 0.282 231 T C 0.147 174.973 174.700 0.210 0.000 0.993 231 T CA -0.363 61.818 62.100 0.134 0.000 0.967 231 T CB 1.357 70.250 68.868 0.041 0.000 0.960 231 T HN 0.343 nan 8.240 nan 0.000 0.441 232 L N 3.437 124.696 121.223 0.060 0.000 2.477 232 L HA 0.164 4.505 4.340 0.000 0.000 0.272 232 L C 0.935 177.943 176.870 0.230 0.000 1.157 232 L CA -0.365 54.517 54.840 0.071 0.000 0.889 232 L CB -0.145 41.893 42.059 -0.036 0.000 1.158 232 L HN 0.724 nan 8.230 nan 0.000 0.473 233 H N 6.469 125.667 119.070 0.213 0.000 3.034 233 H HA 0.009 4.565 4.556 0.000 0.000 0.324 233 H C -1.334 174.186 175.328 0.320 0.000 1.015 233 H CA -1.023 55.200 56.048 0.293 0.000 1.429 233 H CB 1.079 31.130 29.762 0.481 0.000 1.429 233 H HN 0.373 nan 8.280 nan 0.000 0.585 234 P HA -0.122 nan 4.420 nan 0.000 0.222 234 P C 0.669 178.142 177.300 0.289 0.000 1.147 234 P CA 1.036 64.334 63.100 0.329 0.000 0.790 234 P CB 0.430 32.040 31.700 -0.150 0.000 0.780 235 S N -1.645 114.197 115.700 0.235 0.000 2.548 235 S HA 0.181 4.652 4.470 0.000 0.000 0.215 235 S C 0.791 174.955 174.600 -0.726 0.000 0.976 235 S CA 0.283 58.259 58.200 -0.373 0.000 0.908 235 S CB -0.450 62.319 63.200 -0.717 0.000 0.781 235 S HN 0.166 nan 8.310 nan 0.000 0.519 236 F N -0.382 119.612 119.950 0.073 0.000 2.781 236 F HA 0.251 4.778 4.527 0.000 0.000 0.322 236 F C 1.211 177.102 175.800 0.151 0.000 1.108 236 F CA -1.079 56.930 58.000 0.015 0.000 1.179 236 F CB -0.254 38.669 39.000 -0.128 0.000 1.072 236 F HN 0.231 nan 8.300 nan 0.000 0.545 237 Y N -0.796 119.706 120.300 0.338 0.000 2.403 237 Y HA 0.162 4.712 4.550 0.001 0.000 0.291 237 Y C 1.766 177.875 175.900 0.348 0.000 1.143 237 Y CA 1.105 59.411 58.100 0.344 0.000 1.257 237 Y CB -0.988 37.657 38.460 0.310 0.000 0.984 237 Y HN 0.007 nan 8.280 nan 0.000 0.550 238 G N -0.151 108.509 108.800 -0.233 0.000 3.277 238 G HA2 0.182 4.143 3.960 0.000 0.000 0.243 238 G HA3 0.182 4.143 3.960 0.000 0.000 0.243 238 G C -0.155 174.763 174.900 0.030 0.000 1.107 238 G CA -0.198 44.856 45.100 -0.076 0.000 0.771 238 G HN 0.255 nan 8.290 nan 0.000 0.544 239 S N 0.601 116.387 115.700 0.144 0.000 2.610 239 S HA 0.483 4.953 4.470 0.000 0.000 0.273 239 S C 0.662 175.237 174.600 -0.042 0.000 1.274 239 S CA -0.516 57.754 58.200 0.117 0.000 1.023 239 S CB 1.435 64.815 63.200 0.299 0.000 0.962 239 S HN 0.492 nan 8.310 nan 0.000 0.523 240 S N 1.624 117.209 115.700 -0.192 0.000 2.580 240 S HA 0.179 4.649 4.470 0.000 0.000 0.274 240 S C 1.235 175.360 174.600 -0.790 0.000 1.329 240 S CA -0.779 57.222 58.200 -0.331 0.000 1.036 240 S CB 0.547 63.626 63.200 -0.201 0.000 0.919 240 S HN 0.803 nan 8.310 nan 0.000 0.515 241 R N 1.131 121.095 120.500 -0.893 0.000 2.159 241 R HA -0.145 4.195 4.340 0.000 0.000 0.237 241 R C 1.070 176.945 176.300 -0.709 0.000 1.131 241 R CA 1.759 57.109 56.100 -1.250 0.000 0.982 241 R CB -0.746 29.266 30.300 -0.479 0.000 0.868 241 R HN 0.663 nan 8.270 nan 0.000 0.453 242 E N 1.347 121.309 120.200 -0.397 0.000 2.265 242 E HA -0.072 4.279 4.350 0.000 0.000 0.196 242 E C 1.845 178.324 176.600 -0.201 0.000 0.996 242 E CA 1.382 57.654 56.400 -0.213 0.000 0.832 242 E CB -0.084 29.536 29.700 -0.133 0.000 0.756 242 E HN 0.569 nan 8.360 nan 0.000 0.491 243 A N 0.275 122.933 122.820 -0.269 0.000 2.132 243 A HA 0.124 4.445 4.320 0.000 0.000 0.213 243 A C 0.473 177.966 177.584 -0.152 0.000 1.154 243 A CA -0.322 51.627 52.037 -0.146 0.000 0.753 243 A CB -0.318 18.640 19.000 -0.070 0.000 0.826 243 A HN 0.169 nan 8.150 nan 0.000 0.469 244 F N 1.259 120.950 119.950 -0.432 0.000 2.602 244 F HA 0.039 4.566 4.527 0.001 0.000 0.367 244 F C 1.530 176.849 175.800 -0.802 0.000 1.126 244 F CA 0.396 57.869 58.000 -0.878 0.000 1.321 244 F CB 0.723 39.058 39.000 -1.108 0.000 1.094 244 F HN 0.165 nan 8.300 nan 0.000 0.594 245 T N 0.959 114.963 114.554 -0.917 0.000 3.467 245 T HA 0.190 4.541 4.350 0.000 0.000 0.232 245 T C -0.156 174.585 174.700 0.068 0.000 0.876 245 T CA -0.367 61.512 62.100 -0.369 0.000 0.939 245 T CB -1.188 67.498 68.868 -0.303 0.000 1.165 245 T HN 0.350 nan 8.240 nan 0.000 0.615 246 Y N 0.812 121.196 120.300 0.139 0.000 2.385 246 Y HA 0.255 4.805 4.550 0.000 0.000 0.346 246 Y C 1.161 177.140 175.900 0.132 0.000 1.270 246 Y CA -1.325 56.898 58.100 0.206 0.000 1.472 246 Y CB 0.469 39.016 38.460 0.146 0.000 1.354 246 Y HN 0.232 nan 8.280 nan 0.000 0.611 247 E N 1.380 121.736 120.200 0.262 0.000 2.366 247 E HA 0.014 4.364 4.350 0.000 0.000 0.266 247 E C -0.020 176.709 176.600 0.215 0.000 1.015 247 E CA -0.033 56.454 56.400 0.145 0.000 0.906 247 E CB 0.528 30.251 29.700 0.038 0.000 0.979 247 E HN 0.386 nan 8.360 nan 0.000 0.443 248 R N 3.714 124.339 120.500 0.208 0.000 2.362 248 R HA 0.191 4.531 4.340 0.000 0.000 0.227 248 R C -0.033 176.430 176.300 0.272 0.000 0.905 248 R CA 0.003 56.279 56.100 0.294 0.000 1.067 248 R CB 0.052 30.463 30.300 0.186 0.000 1.078 248 R HN 0.392 nan 8.270 nan 0.000 0.516 249 R N 2.280 122.850 120.500 0.116 0.000 2.234 249 R HA 0.150 4.490 4.340 0.000 0.000 0.324 249 R C -1.477 174.645 176.300 -0.298 0.000 1.054 249 R CA -1.499 54.553 56.100 -0.080 0.000 0.912 249 R CB 0.907 31.173 30.300 -0.056 0.000 1.030 249 R HN -0.093 nan 8.270 nan 0.000 0.455 250 P HA -0.173 nan 4.420 nan 0.000 0.223 250 P C 0.249 177.330 177.300 -0.366 0.000 1.144 250 P CA 1.122 63.606 63.100 -1.026 0.000 0.783 250 P CB 0.471 31.639 31.700 -0.887 0.000 0.771 251 Q N -0.250 119.419 119.800 -0.217 0.000 2.436 251 Q HA 0.037 4.378 4.340 0.000 0.000 0.209 251 Q C 1.203 177.175 176.000 -0.046 0.000 0.965 251 Q CA 0.470 56.210 55.803 -0.105 0.000 0.910 251 Q CB -0.351 28.339 28.738 -0.081 0.000 0.980 251 Q HN 0.154 nan 8.270 nan 0.000 0.491 252 S N -0.555 115.130 115.700 -0.025 0.000 2.541 252 S HA 0.116 4.586 4.470 0.000 0.000 0.283 252 S C 0.814 175.461 174.600 0.078 0.000 1.196 252 S CA -0.657 57.563 58.200 0.034 0.000 1.062 252 S CB 0.966 64.182 63.200 0.027 0.000 1.009 252 S HN 0.115 nan 8.310 nan 0.000 0.502 253 Q N 2.559 122.424 119.800 0.108 0.000 2.291 253 Q HA -0.059 4.281 4.340 0.000 0.000 0.206 253 Q C 1.816 177.870 176.000 0.091 0.000 0.976 253 Q CA 1.372 57.250 55.803 0.125 0.000 0.875 253 Q CB -0.358 28.482 28.738 0.171 0.000 0.927 253 Q HN 0.824 nan 8.270 nan 0.000 0.450 254 A N -0.083 122.720 122.820 -0.028 0.000 2.251 254 A HA -0.048 4.273 4.320 0.000 0.000 0.209 254 A C 0.422 177.970 177.584 -0.060 0.000 1.187 254 A CA -0.420 51.503 52.037 -0.190 0.000 0.823 254 A CB -0.464 18.171 19.000 -0.609 0.000 0.846 254 A HN 0.306 nan 8.150 nan 0.000 0.486 255 Y N 0.874 121.120 120.300 -0.090 0.000 2.805 255 Y HA 0.262 4.813 4.550 0.000 0.000 0.331 255 Y C -0.351 175.503 175.900 -0.077 0.000 1.241 255 Y CA -0.071 57.994 58.100 -0.059 0.000 1.546 255 Y CB -0.106 38.334 38.460 -0.034 0.000 1.248 255 Y HN 0.220 nan 8.280 nan 0.000 0.559 256 I N 9.605 129.830 120.570 -0.575 0.000 2.500 256 I HA 0.292 4.462 4.170 0.000 0.000 0.286 256 I C -2.326 173.429 176.117 -0.604 0.000 1.063 256 I CA -2.180 58.732 61.300 -0.648 0.000 1.062 256 I CB 2.188 39.852 38.000 -0.559 0.000 1.223 256 I HN 0.505 nan 8.210 nan 0.000 0.435 257 P HA 0.167 nan 4.420 nan 0.000 0.274 257 P C 0.055 177.326 177.300 -0.048 0.000 1.256 257 P CA -0.429 62.510 63.100 -0.269 0.000 0.795 257 P CB 1.342 32.940 31.700 -0.170 0.000 1.038 258 K N 0.528 120.942 120.400 0.022 0.000 2.281 258 K HA -0.145 4.175 4.320 0.000 0.000 0.203 258 K C 1.129 177.730 176.600 0.002 0.000 1.046 258 K CA 1.752 58.054 56.287 0.025 0.000 0.938 258 K CB -0.690 31.821 32.500 0.018 0.000 0.737 258 K HN 0.542 nan 8.250 nan 0.000 0.458 259 D N -0.806 119.590 120.400 -0.006 0.000 2.328 259 D HA 0.006 4.646 4.640 0.000 0.000 0.221 259 D C -0.267 176.027 176.300 -0.010 0.000 1.072 259 D CA 0.032 54.024 54.000 -0.012 0.000 0.850 259 D CB -0.012 40.781 40.800 -0.011 0.000 0.922 259 D HN 0.125 nan 8.370 nan 0.000 0.516 260 E N -0.422 119.777 120.200 -0.000 0.000 2.299 260 E HA 0.651 5.002 4.350 0.000 0.000 0.265 260 E C -0.324 176.348 176.600 0.120 0.000 0.911 260 E CA -1.214 55.187 56.400 0.003 0.000 0.789 260 E CB 2.188 31.840 29.700 -0.080 0.000 1.246 260 E HN 0.178 nan 8.360 nan 0.000 0.427 261 G N 1.562 110.434 108.800 0.120 0.000 2.931 261 G HA2 -0.087 3.873 3.960 0.000 0.000 0.675 261 G HA3 -0.087 3.873 3.960 0.000 0.000 0.675 261 G C -0.578 174.463 174.900 0.234 0.000 1.339 261 G CA -0.693 44.592 45.100 0.308 0.000 0.866 261 G HN 0.514 nan 8.290 nan 0.000 0.616 262 D N 0.256 120.758 120.400 0.170 0.000 2.468 262 D HA 0.268 4.908 4.640 0.000 0.000 0.243 262 D C 0.733 176.789 176.300 -0.406 0.000 0.994 262 D CA 1.316 55.221 54.000 -0.159 0.000 0.932 262 D CB 0.329 41.090 40.800 -0.064 0.000 1.078 262 D HN 0.356 nan 8.370 nan 0.000 0.473 263 F N -1.378 118.694 119.950 0.203 0.000 2.664 263 F HA 0.336 4.864 4.527 0.000 0.000 0.317 263 F C -1.002 174.378 175.800 -0.700 0.000 1.108 263 F CA -1.370 56.504 58.000 -0.211 0.000 0.957 263 F CB 1.672 40.376 39.000 -0.494 0.000 1.365 263 F HN -0.302 nan 8.300 nan 0.000 0.475 264 Y N 1.792 121.520 120.300 -0.952 0.000 2.369 264 Y HA 0.486 5.036 4.550 0.001 0.000 0.337 264 Y C -1.290 174.420 175.900 -0.317 0.000 0.961 264 Y CA -1.164 56.437 58.100 -0.831 0.000 1.186 264 Y CB 0.247 37.932 38.460 -1.293 0.000 1.139 264 Y HN 0.371 nan 8.280 nan 0.000 0.494 265 Y N 5.803 125.909 120.300 -0.323 0.000 2.299 265 Y HA 0.310 4.860 4.550 0.001 0.000 0.326 265 Y C 0.386 176.204 175.900 -0.137 0.000 1.164 265 Y CA -0.681 57.354 58.100 -0.108 0.000 1.234 265 Y CB 1.034 39.468 38.460 -0.045 0.000 1.219 265 Y HN 0.563 nan 8.280 nan 0.000 0.497 266 M N 1.854 121.599 119.600 0.241 0.000 2.233 266 M HA 0.345 4.825 4.480 0.000 0.000 0.355 266 M C 1.176 177.604 176.300 0.214 0.000 1.191 266 M CA 0.105 55.536 55.300 0.220 0.000 1.101 266 M CB 1.055 33.708 32.600 0.089 0.000 1.592 266 M HN 0.947 nan 8.290 nan 0.000 0.461 267 G N 2.237 111.148 108.800 0.185 0.000 2.598 267 G HA2 -0.015 3.945 3.960 0.000 0.000 0.215 267 G HA3 -0.015 3.945 3.960 0.000 0.000 0.215 267 G C 0.948 176.048 174.900 0.332 0.000 1.131 267 G CA 0.691 45.922 45.100 0.219 0.000 0.785 267 G HN 0.858 nan 8.290 nan 0.000 0.539 268 A N -0.479 122.503 122.820 0.270 0.000 2.235 268 A HA 0.510 4.830 4.320 0.000 0.000 0.208 268 A C 0.303 178.117 177.584 0.382 0.000 1.172 268 A CA -0.014 52.176 52.037 0.255 0.000 0.786 268 A CB -0.206 18.878 19.000 0.141 0.000 0.804 268 A HN 0.439 nan 8.150 nan 0.000 0.479 269 F N 0.370 120.478 119.950 0.264 0.000 3.240 269 F HA 0.455 4.982 4.527 0.000 0.000 0.370 269 F C -1.383 174.569 175.800 0.254 0.000 1.271 269 F CA -1.541 56.598 58.000 0.231 0.000 1.224 269 F CB 0.778 39.974 39.000 0.326 0.000 1.624 269 F HN 0.179 nan 8.300 nan 0.000 0.658 270 F N 3.118 123.280 119.950 0.353 0.000 2.692 270 F HA 1.041 5.569 4.527 0.000 0.000 0.320 270 F C -0.404 175.039 175.800 -0.594 0.000 1.123 270 F CA -0.670 57.202 58.000 -0.213 0.000 0.961 270 F CB 1.623 40.494 39.000 -0.216 0.000 1.383 270 F HN 0.525 nan 8.300 nan 0.000 0.483 271 G N -0.987 107.083 108.800 -1.215 0.000 2.325 271 G HA2 0.672 4.632 3.960 0.000 0.000 0.295 271 G HA3 0.672 4.632 3.960 0.000 0.000 0.295 271 G C -0.851 173.672 174.900 -0.628 0.000 1.274 271 G CA 0.054 44.624 45.100 -0.882 0.000 0.857 271 G HN 2.142 nan 8.290 nan 0.000 0.499 272 G N -1.321 107.453 108.800 -0.043 0.000 2.350 272 G HA2 0.593 4.553 3.960 0.000 0.000 0.276 272 G HA3 0.593 4.553 3.960 0.000 0.000 0.276 272 G C 0.126 175.201 174.900 0.292 0.000 1.313 272 G CA 0.774 46.006 45.100 0.220 0.000 0.903 272 G HN 2.194 nan 8.290 nan 0.000 0.490 273 S N -0.697 115.120 115.700 0.196 0.000 2.584 273 S HA 0.363 4.833 4.470 0.000 0.000 0.270 273 S C 1.637 176.205 174.600 -0.054 0.000 1.346 273 S CA 0.292 58.454 58.200 -0.062 0.000 1.018 273 S CB 1.432 64.567 63.200 -0.107 0.000 0.899 273 S HN 1.432 nan 8.310 nan 0.000 0.542 274 V N 1.878 121.728 119.914 -0.106 0.000 2.332 274 V HA -0.228 3.892 4.120 0.000 0.000 0.248 274 V C 2.928 178.995 176.094 -0.045 0.000 1.055 274 V CA 2.380 64.634 62.300 -0.077 0.000 1.038 274 V CB -1.339 30.456 31.823 -0.046 0.000 0.651 274 V HN 1.023 nan 8.190 nan 0.000 0.450 275 Q N -0.315 119.462 119.800 -0.039 0.000 2.061 275 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 275 Q C 2.272 178.261 176.000 -0.018 0.000 0.984 275 Q CA 1.893 57.684 55.803 -0.021 0.000 0.846 275 Q CB -0.066 28.663 28.738 -0.016 0.000 0.902 275 Q HN 0.599 nan 8.270 nan 0.000 0.421 276 E N -0.277 119.916 120.200 -0.010 0.000 2.107 276 E HA -0.106 4.245 4.350 0.000 0.000 0.191 276 E C 2.134 178.707 176.600 -0.045 0.000 0.982 276 E CA 0.891 57.290 56.400 -0.001 0.000 0.809 276 E CB -0.055 29.667 29.700 0.038 0.000 0.756 276 E HN 0.257 nan 8.360 nan 0.000 0.459 277 V N 1.581 121.468 119.914 -0.046 0.000 2.427 277 V HA -0.238 3.883 4.120 0.000 0.000 0.248 277 V C 2.333 178.377 176.094 -0.083 0.000 1.051 277 V CA 1.588 63.855 62.300 -0.056 0.000 1.048 277 V CB -0.438 31.352 31.823 -0.055 0.000 0.666 277 V HN 0.254 nan 8.190 nan 0.000 0.456 278 Q N -0.486 119.275 119.800 -0.065 0.000 2.167 278 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 278 Q C 2.470 178.412 176.000 -0.096 0.000 0.970 278 Q CA 1.169 56.938 55.803 -0.057 0.000 0.855 278 Q CB -0.177 28.553 28.738 -0.014 0.000 0.911 278 Q HN 0.572 nan 8.270 nan 0.000 0.438 279 R N 0.397 120.838 120.500 -0.099 0.000 2.073 279 R HA -0.153 4.187 4.340 0.000 0.000 0.234 279 R C 2.377 178.504 176.300 -0.288 0.000 1.134 279 R CA 1.209 57.241 56.100 -0.113 0.000 0.952 279 R CB -0.398 29.878 30.300 -0.040 0.000 0.850 279 R HN 0.188 nan 8.270 nan 0.000 0.433 280 L N 0.850 121.790 121.223 -0.472 0.000 2.017 280 L HA -0.168 4.172 4.340 0.000 0.000 0.208 280 L C 2.337 178.837 176.870 -0.616 0.000 1.073 280 L CA 2.455 56.705 54.840 -0.983 0.000 0.745 280 L CB -0.888 40.671 42.059 -0.833 0.000 0.894 280 L HN 0.274 nan 8.230 nan 0.000 0.432 281 T N -2.727 111.623 114.554 -0.340 0.000 2.867 281 T HA -0.224 4.126 4.350 0.000 0.000 0.268 281 T C 2.080 176.685 174.700 -0.158 0.000 1.057 281 T CA 1.315 63.282 62.100 -0.220 0.000 1.136 281 T CB -0.578 68.223 68.868 -0.111 0.000 0.874 281 T HN 0.474 nan 8.240 nan 0.000 0.466 282 R N 1.252 121.667 120.500 -0.141 0.000 2.075 282 R HA 0.096 4.436 4.340 0.000 0.000 0.232 282 R C 2.742 179.010 176.300 -0.052 0.000 1.126 282 R CA 1.287 57.348 56.100 -0.065 0.000 0.963 282 R CB -0.748 29.519 30.300 -0.055 0.000 0.858 282 R HN 0.476 nan 8.270 nan 0.000 0.435 283 A N 0.497 123.241 122.820 -0.125 0.000 1.902 283 A HA -0.211 4.109 4.320 0.000 0.000 0.217 283 A C 2.507 180.045 177.584 -0.078 0.000 1.181 283 A CA 1.523 53.520 52.037 -0.066 0.000 0.623 283 A CB -1.252 17.739 19.000 -0.015 0.000 0.818 283 A HN 0.659 nan 8.150 nan 0.000 0.443 284 C N -1.111 118.092 119.300 -0.162 0.000 2.432 284 C HA -0.159 4.301 4.460 0.000 0.000 0.277 284 C C 2.662 177.540 174.990 -0.185 0.000 1.249 284 C CA 1.749 60.669 59.018 -0.163 0.000 1.725 284 C CB -1.383 26.238 27.740 -0.199 0.000 2.028 284 C HN 0.792 nan 8.230 nan 0.000 0.477 285 H N 0.445 119.396 119.070 -0.199 0.000 2.321 285 H HA -0.123 4.433 4.556 0.001 0.000 0.300 285 H C 2.299 177.537 175.328 -0.150 0.000 1.087 285 H CA 2.483 58.429 56.048 -0.171 0.000 1.319 285 H CB -0.405 29.280 29.762 -0.129 0.000 1.379 285 H HN 0.629 nan 8.280 nan 0.000 0.501 286 Q N -0.452 119.261 119.800 -0.145 0.000 2.084 286 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 286 Q C 2.548 178.443 176.000 -0.176 0.000 0.978 286 Q CA 1.142 56.846 55.803 -0.166 0.000 0.844 286 Q CB -0.115 28.594 28.738 -0.048 0.000 0.898 286 Q HN 0.615 nan 8.270 nan 0.000 0.426 287 A N 0.656 123.383 122.820 -0.155 0.000 1.930 287 A HA -0.164 4.156 4.320 0.000 0.000 0.217 287 A C 2.018 179.452 177.584 -0.250 0.000 1.175 287 A CA 1.289 53.254 52.037 -0.121 0.000 0.627 287 A CB -0.414 18.588 19.000 0.003 0.000 0.815 287 A HN 0.280 nan 8.150 nan 0.000 0.443 288 M N -1.122 118.192 119.600 -0.476 0.000 2.229 288 M HA -0.065 4.415 4.480 0.000 0.000 0.264 288 M C 2.261 178.411 176.300 -0.250 0.000 1.063 288 M CA 1.312 56.348 55.300 -0.441 0.000 1.114 288 M CB -0.357 31.974 32.600 -0.449 0.000 1.387 288 M HN 0.407 nan 8.290 nan 0.000 0.420 289 M N -0.896 118.528 119.600 -0.294 0.000 2.132 289 M HA -0.151 4.330 4.480 0.000 0.000 0.263 289 M C 2.142 178.364 176.300 -0.130 0.000 1.065 289 M CA 1.127 56.288 55.300 -0.231 0.000 1.122 289 M CB -0.434 31.988 32.600 -0.298 0.000 1.365 289 M HN 0.100 nan 8.290 nan 0.000 0.411 290 V N 0.620 120.469 119.914 -0.108 0.000 2.295 290 V HA -0.280 3.840 4.120 0.000 0.000 0.246 290 V C 1.734 177.809 176.094 -0.031 0.000 1.049 290 V CA 2.004 64.271 62.300 -0.054 0.000 1.024 290 V CB -0.696 31.108 31.823 -0.031 0.000 0.648 290 V HN 0.378 nan 8.190 nan 0.000 0.447 291 D N -0.610 119.780 120.400 -0.018 0.000 2.104 291 D HA -0.212 4.429 4.640 0.000 0.000 0.194 291 D C 2.214 178.510 176.300 -0.006 0.000 0.994 291 D CA 1.558 55.567 54.000 0.016 0.000 0.830 291 D CB -0.240 40.606 40.800 0.077 0.000 0.959 291 D HN 0.515 nan 8.370 nan 0.000 0.452 292 Q N -0.037 119.746 119.800 -0.030 0.000 2.096 292 Q HA -0.142 4.199 4.340 0.000 0.000 0.204 292 Q C 1.897 177.881 176.000 -0.028 0.000 0.982 292 Q CA 1.610 57.395 55.803 -0.029 0.000 0.850 292 Q CB -0.104 28.605 28.738 -0.049 0.000 0.901 292 Q HN 0.233 nan 8.270 nan 0.000 0.422 293 A N 0.524 123.323 122.820 -0.034 0.000 2.121 293 A HA -0.094 4.226 4.320 0.000 0.000 0.218 293 A C 1.300 178.872 177.584 -0.021 0.000 1.154 293 A CA 1.135 53.155 52.037 -0.028 0.000 0.679 293 A CB -0.121 18.859 19.000 -0.032 0.000 0.795 293 A HN 0.388 nan 8.150 nan 0.000 0.458 294 N N -0.550 118.139 118.700 -0.018 0.000 2.235 294 N HA 0.190 4.930 4.740 0.000 0.000 0.209 294 N C 0.892 176.393 175.510 -0.014 0.000 1.122 294 N CA 0.785 53.826 53.050 -0.015 0.000 0.845 294 N CB 0.398 38.877 38.487 -0.013 0.000 1.004 294 N HN 0.513 nan 8.380 nan 0.000 0.499 295 G N 1.520 110.312 108.800 -0.013 0.000 2.273 295 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 295 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 295 G C -0.089 174.806 174.900 -0.010 0.000 1.047 295 G CA 0.411 45.504 45.100 -0.012 0.000 0.869 295 G HN 0.434 nan 8.290 nan 0.000 0.502 296 I N -1.187 119.381 120.570 -0.004 0.000 2.769 296 I HA 0.718 4.888 4.170 0.000 0.000 0.298 296 I C -1.188 174.939 176.117 0.017 0.000 1.128 296 I CA -1.352 59.947 61.300 -0.001 0.000 1.031 296 I CB 2.141 40.137 38.000 -0.006 0.000 1.235 296 I HN 0.077 nan 8.210 nan 0.000 0.423 297 E N 5.701 125.909 120.200 0.012 0.000 2.218 297 E HA 0.648 4.998 4.350 0.000 0.000 0.263 297 E C -0.863 175.726 176.600 -0.018 0.000 0.879 297 E CA -0.546 55.876 56.400 0.037 0.000 0.762 297 E CB 1.895 31.629 29.700 0.056 0.000 1.166 297 E HN 0.698 nan 8.360 nan 0.000 0.415 298 A N 3.814 126.641 122.820 0.012 0.000 2.531 298 A HA 0.045 4.365 4.320 0.000 0.000 0.236 298 A C 1.457 178.879 177.584 -0.270 0.000 1.062 298 A CA 0.404 52.386 52.037 -0.090 0.000 0.760 298 A CB 0.467 19.401 19.000 -0.110 0.000 0.995 298 A HN 0.873 nan 8.150 nan 0.000 0.501 299 V N 2.030 121.785 119.914 -0.265 0.000 2.317 299 V HA -0.220 3.900 4.120 0.000 0.000 0.251 299 V C 1.089 176.656 176.094 -0.877 0.000 1.065 299 V CA 2.240 64.252 62.300 -0.481 0.000 1.049 299 V CB -0.376 31.264 31.823 -0.305 0.000 0.651 299 V HN 0.870 nan 8.190 nan 0.000 0.450 300 W N -0.723 120.431 121.300 -0.244 0.000 2.570 300 W HA 0.456 5.116 4.660 0.000 0.000 0.410 300 W C 1.049 177.500 176.519 -0.113 0.000 0.889 300 W CA 0.023 57.262 57.345 -0.177 0.000 2.386 300 W CB -0.140 29.367 29.460 0.080 0.000 1.228 300 W HN 0.549 nan 8.180 nan 0.000 0.692 301 H N -0.640 118.535 119.070 0.176 0.000 1.452 301 H HA -0.377 4.179 4.556 0.000 0.000 0.090 301 H C 1.572 177.047 175.328 0.246 0.000 0.973 301 H CA 1.819 57.973 56.048 0.176 0.000 1.901 301 H CB -1.085 28.753 29.762 0.125 0.000 2.257 301 H HN 0.157 nan 8.280 nan 0.000 0.961 302 D N 0.519 121.113 120.400 0.323 0.000 2.221 302 D HA -0.151 4.489 4.640 0.000 0.000 0.204 302 D C 1.698 178.091 176.300 0.155 0.000 0.982 302 D CA 1.746 55.869 54.000 0.204 0.000 0.857 302 D CB -0.611 40.224 40.800 0.058 0.000 0.934 302 D HN 0.710 nan 8.370 nan 0.000 0.475 303 E N 0.451 120.765 120.200 0.190 0.000 2.110 303 E HA -0.166 4.184 4.350 0.000 0.000 0.193 303 E C 1.587 178.243 176.600 0.093 0.000 0.988 303 E CA 1.185 57.663 56.400 0.130 0.000 0.804 303 E CB 0.035 29.860 29.700 0.209 0.000 0.745 303 E HN 0.183 nan 8.360 nan 0.000 0.458 304 S N -0.327 115.459 115.700 0.144 0.000 2.368 304 S HA -0.156 4.315 4.470 0.000 0.000 0.225 304 S C 1.581 176.111 174.600 -0.118 0.000 1.030 304 S CA 1.394 59.617 58.200 0.040 0.000 0.999 304 S CB -0.367 62.814 63.200 -0.031 0.000 0.844 304 S HN 0.468 nan 8.310 nan 0.000 0.459 305 H N 0.578 119.661 119.070 0.022 0.000 2.389 305 H HA 0.073 4.629 4.556 0.001 0.000 0.299 305 H C 2.059 177.360 175.328 -0.045 0.000 1.081 305 H CA 1.148 57.189 56.048 -0.013 0.000 1.345 305 H CB -0.253 29.492 29.762 -0.028 0.000 1.393 305 H HN 0.179 nan 8.280 nan 0.000 0.520 306 L N 0.712 121.933 121.223 -0.003 0.000 2.042 306 L HA -0.178 4.162 4.340 0.000 0.000 0.210 306 L C 1.702 178.541 176.870 -0.052 0.000 1.076 306 L CA 1.697 56.462 54.840 -0.124 0.000 0.749 306 L CB -0.553 41.367 42.059 -0.232 0.000 0.893 306 L HN 0.262 nan 8.230 nan 0.000 0.432 307 N N -0.142 118.534 118.700 -0.040 0.000 2.166 307 N HA -0.221 4.519 4.740 0.000 0.000 0.186 307 N C 1.843 177.306 175.510 -0.079 0.000 1.019 307 N CA 1.369 54.413 53.050 -0.009 0.000 0.856 307 N CB -0.075 38.392 38.487 -0.034 0.000 0.993 307 N HN 0.295 nan 8.380 nan 0.000 0.426 308 K N 0.791 121.130 120.400 -0.102 0.000 2.057 308 K HA -0.137 4.184 4.320 0.000 0.000 0.206 308 K C 1.980 178.572 176.600 -0.014 0.000 1.050 308 K CA 1.016 57.235 56.287 -0.113 0.000 0.935 308 K CB -0.717 31.736 32.500 -0.078 0.000 0.715 308 K HN 0.168 nan 8.250 nan 0.000 0.439 309 Y N 0.676 120.941 120.300 -0.059 0.000 2.145 309 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 309 Y C 1.570 177.478 175.900 0.013 0.000 1.145 309 Y CA 1.855 59.954 58.100 -0.002 0.000 1.148 309 Y CB -0.036 38.351 38.460 -0.121 0.000 0.981 309 Y HN 0.007 nan 8.280 nan 0.000 0.507 310 L N -0.484 120.755 121.223 0.027 0.000 2.376 310 L HA -0.144 4.196 4.340 0.000 0.000 0.219 310 L C 2.191 179.000 176.870 -0.102 0.000 1.133 310 L CA 0.476 55.252 54.840 -0.108 0.000 0.816 310 L CB -0.468 41.365 42.059 -0.376 0.000 0.933 310 L HN 0.330 nan 8.230 nan 0.000 0.449 311 L N -0.242 120.933 121.223 -0.081 0.000 2.072 311 L HA -0.096 4.245 4.340 0.000 0.000 0.205 311 L C 2.553 179.267 176.870 -0.260 0.000 1.079 311 L CA 1.668 56.426 54.840 -0.137 0.000 0.752 311 L CB -0.379 41.579 42.059 -0.169 0.000 0.906 311 L HN 0.074 nan 8.230 nan 0.000 0.436 312 R N -0.937 119.386 120.500 -0.296 0.000 2.246 312 R HA 0.150 4.490 4.340 0.000 0.000 0.199 312 R C -0.117 175.734 176.300 -0.749 0.000 0.984 312 R CA 0.314 56.134 56.100 -0.466 0.000 1.015 312 R CB -0.615 29.412 30.300 -0.455 0.000 0.930 312 R HN 0.503 nan 8.270 nan 0.000 0.475 313 H N 0.560 119.330 119.070 -0.500 0.000 2.854 313 H HA 0.253 4.809 4.556 0.000 0.000 0.275 313 H C -0.519 174.572 175.328 -0.396 0.000 1.198 313 H CA -0.699 55.059 56.048 -0.484 0.000 1.489 313 H CB 0.883 30.198 29.762 -0.744 0.000 1.519 313 H HN -0.364 nan 8.280 nan 0.000 0.503 314 K N 3.830 123.998 120.400 -0.388 0.000 2.451 314 K HA 0.106 4.427 4.320 0.000 0.000 0.280 314 K C -2.331 174.166 176.600 -0.172 0.000 1.020 314 K CA -1.622 54.321 56.287 -0.572 0.000 1.008 314 K CB 0.282 31.971 32.500 -1.352 0.000 0.917 314 K HN 0.453 nan 8.250 nan 0.000 0.478 315 P HA 0.032 nan 4.420 nan 0.000 0.271 315 P C 0.494 178.029 177.300 0.392 0.000 1.218 315 P CA -0.117 63.107 63.100 0.207 0.000 0.780 315 P CB 0.480 32.287 31.700 0.179 0.000 0.901 316 T N -1.058 113.666 114.554 0.283 0.000 3.088 316 T HA 0.130 4.480 4.350 0.000 0.000 0.259 316 T C 0.567 175.399 174.700 0.219 0.000 1.122 316 T CA 0.605 62.869 62.100 0.273 0.000 1.095 316 T CB -0.017 68.973 68.868 0.204 0.000 0.930 316 T HN 0.372 nan 8.240 nan 0.000 0.508 317 K N 0.127 120.651 120.400 0.206 0.000 2.532 317 K HA 0.657 4.977 4.320 0.000 0.000 0.265 317 K C -1.929 174.739 176.600 0.113 0.000 0.948 317 K CA -0.856 55.484 56.287 0.089 0.000 0.842 317 K CB 3.199 35.668 32.500 -0.052 0.000 1.392 317 K HN -0.112 nan 8.250 nan 0.000 0.436 318 V N 3.220 123.138 119.914 0.006 0.000 2.540 318 V HA 0.409 4.529 4.120 0.000 0.000 0.302 318 V C -0.497 175.450 176.094 -0.245 0.000 1.035 318 V CA -0.936 61.355 62.300 -0.015 0.000 0.873 318 V CB 1.584 33.394 31.823 -0.022 0.000 0.992 318 V HN 0.554 nan 8.190 nan 0.000 0.428 319 L N 3.960 124.995 121.223 -0.314 0.000 2.326 319 L HA 0.495 4.835 4.340 0.000 0.000 0.278 319 L C 0.938 177.544 176.870 -0.441 0.000 1.092 319 L CA -0.124 54.385 54.840 -0.551 0.000 0.810 319 L CB 1.693 43.254 42.059 -0.831 0.000 1.153 319 L HN 0.840 nan 8.230 nan 0.000 0.439 320 S N 2.325 117.682 115.700 -0.571 0.000 2.617 320 S HA 0.247 4.717 4.470 0.000 0.000 0.259 320 S C -1.943 172.429 174.600 -0.380 0.000 1.301 320 S CA -1.052 56.625 58.200 -0.871 0.000 0.984 320 S CB 0.711 62.758 63.200 -1.921 0.000 0.954 320 S HN 0.443 nan 8.310 nan 0.000 0.572 321 P HA 0.013 nan 4.420 nan 0.000 0.231 321 P C 0.775 178.058 177.300 -0.028 0.000 1.158 321 P CA 0.779 63.857 63.100 -0.036 0.000 0.763 321 P CB -0.125 31.607 31.700 0.052 0.000 0.805 322 E N -1.342 118.730 120.200 -0.213 0.000 2.171 322 E HA -0.216 4.135 4.350 0.000 0.000 0.197 322 E C 0.953 177.415 176.600 -0.231 0.000 0.997 322 E CA 1.192 57.421 56.400 -0.285 0.000 0.810 322 E CB -0.554 28.942 29.700 -0.340 0.000 0.738 322 E HN 0.457 nan 8.360 nan 0.000 0.467 323 Y N -0.755 119.541 120.300 -0.006 0.000 2.511 323 Y HA 0.182 4.732 4.550 0.000 0.000 0.279 323 Y C 0.295 176.436 175.900 0.401 0.000 1.157 323 Y CA 0.099 58.297 58.100 0.163 0.000 1.300 323 Y CB 0.673 39.072 38.460 -0.101 0.000 1.052 323 Y HN -0.051 nan 8.280 nan 0.000 0.529 324 L N 0.056 121.500 121.223 0.368 0.000 2.628 324 L HA 0.244 4.584 4.340 0.000 0.000 0.258 324 L C -1.548 175.465 176.870 0.239 0.000 1.027 324 L CA -0.754 54.270 54.840 0.308 0.000 0.910 324 L CB 0.670 42.914 42.059 0.308 0.000 1.157 324 L HN 0.138 nan 8.230 nan 0.000 0.452 325 W N 3.532 124.768 121.300 -0.107 0.000 2.882 325 W HA 0.508 5.168 4.660 0.000 0.000 0.345 325 W C -1.238 175.185 176.519 -0.160 0.000 1.125 325 W CA -0.548 56.717 57.345 -0.133 0.000 1.167 325 W CB 2.354 31.709 29.460 -0.177 0.000 1.431 325 W HN 0.422 nan 8.180 nan 0.000 0.543 326 D N 2.996 122.922 120.400 -0.789 0.000 2.389 326 D HA 0.076 4.716 4.640 0.000 0.000 0.256 326 D C 0.548 176.553 176.300 -0.491 0.000 1.239 326 D CA -0.106 53.603 54.000 -0.484 0.000 0.925 326 D CB 1.639 42.187 40.800 -0.421 0.000 1.145 326 D HN 0.518 nan 8.370 nan 0.000 0.542 327 Q N 2.417 122.145 119.800 -0.121 0.000 2.119 327 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 327 Q C 1.619 177.638 176.000 0.032 0.000 0.972 327 Q CA 1.257 57.113 55.803 0.088 0.000 0.847 327 Q CB 0.325 29.148 28.738 0.141 0.000 0.903 327 Q HN 0.614 nan 8.270 nan 0.000 0.433 328 Q N -0.094 119.690 119.800 -0.026 0.000 2.124 328 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 328 Q C 1.984 177.962 176.000 -0.037 0.000 0.977 328 Q CA 1.284 57.078 55.803 -0.014 0.000 0.850 328 Q CB 0.005 28.728 28.738 -0.025 0.000 0.901 328 Q HN 0.420 nan 8.270 nan 0.000 0.429 329 L N -0.414 120.747 121.223 -0.104 0.000 2.162 329 L HA 0.051 4.391 4.340 0.000 0.000 0.205 329 L C 1.396 178.195 176.870 -0.119 0.000 1.086 329 L CA 1.391 56.158 54.840 -0.123 0.000 0.778 329 L CB 0.253 42.200 42.059 -0.186 0.000 0.928 329 L HN 0.264 nan 8.230 nan 0.000 0.446 330 L N -1.443 119.684 121.223 -0.161 0.000 2.966 330 L HA 0.493 4.834 4.340 0.000 0.000 0.262 330 L C 1.167 178.190 176.870 0.254 0.000 1.165 330 L CA 0.113 54.916 54.840 -0.062 0.000 0.978 330 L CB -0.035 41.757 42.059 -0.445 0.000 1.337 330 L HN 0.349 nan 8.230 nan 0.000 0.563 331 G N 0.676 109.638 108.800 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 -1.078 174.176 174.900 0.591 0.000 1.200 331 G CA 0.136 45.461 45.100 0.374 0.000 0.951 331 G HN 0.176 nan 8.290 nan 0.000 0.566 332 W N 2.628 124.074 121.300 0.243 0.000 2.258 332 W HA 0.565 5.225 4.660 0.000 0.000 0.287 332 W C -2.288 174.252 176.519 0.035 0.000 1.024 332 W CA -2.138 55.259 57.345 0.087 0.000 1.377 332 W CB -0.282 29.197 29.460 0.031 0.000 1.351 332 W HN 0.580 nan 8.180 nan 0.000 0.334 333 P HA 0.227 nan 4.420 nan 0.000 0.269 333 P C 0.867 178.274 177.300 0.179 0.000 1.215 333 P CA 0.336 63.584 63.100 0.247 0.000 0.780 333 P CB 0.872 32.733 31.700 0.269 0.000 0.898 334 A N 1.736 124.613 122.820 0.096 0.000 1.978 334 A HA -0.158 4.162 4.320 0.000 0.000 0.220 334 A C 2.031 179.631 177.584 0.026 0.000 1.170 334 A CA 1.762 53.816 52.037 0.029 0.000 0.636 334 A CB -1.332 17.671 19.000 0.005 0.000 0.810 334 A HN 0.460 nan 8.150 nan 0.000 0.448 335 V N -0.221 119.715 119.914 0.038 0.000 3.078 335 V HA 0.042 4.162 4.120 0.000 0.000 0.265 335 V C 0.563 176.672 176.094 0.025 0.000 1.122 335 V CA 0.873 63.162 62.300 -0.017 0.000 1.141 335 V CB -0.459 31.362 31.823 -0.003 0.000 0.735 335 V HN 0.434 nan 8.190 nan 0.000 0.498 336 L N 0.861 122.110 121.223 0.044 0.000 2.264 336 L HA 0.439 4.779 4.340 0.000 0.000 0.287 336 L C 1.323 178.319 176.870 0.210 0.000 1.039 336 L CA -0.211 54.644 54.840 0.026 0.000 0.829 336 L CB 1.039 42.900 42.059 -0.330 0.000 1.211 336 L HN 0.096 nan 8.230 nan 0.000 0.427 337 R N 1.562 122.153 120.500 0.151 0.000 2.200 337 R HA 0.111 4.452 4.340 0.000 0.000 0.208 337 R C -0.053 176.384 176.300 0.228 0.000 1.033 337 R CA 0.707 56.904 56.100 0.161 0.000 1.000 337 R CB 0.260 30.601 30.300 0.068 0.000 0.906 337 R HN 0.516 nan 8.270 nan 0.000 0.462 338 K N 0.551 121.017 120.400 0.110 0.000 2.502 338 K HA 0.410 4.730 4.320 0.000 0.000 0.257 338 K C -1.231 175.200 176.600 -0.282 0.000 0.938 338 K CA -0.606 55.684 56.287 0.005 0.000 0.819 338 K CB 2.564 35.049 32.500 -0.025 0.000 1.333 338 K HN -0.126 nan 8.250 nan 0.000 0.434 339 L N 3.577 124.531 121.223 -0.448 0.000 2.295 339 L HA 0.438 4.778 4.340 0.000 0.000 0.281 339 L C 0.891 177.580 176.870 -0.302 0.000 1.018 339 L CA -0.440 54.072 54.840 -0.547 0.000 0.841 339 L CB 1.144 42.711 42.059 -0.820 0.000 1.218 339 L HN 0.552 nan 8.230 nan 0.000 0.424 340 R N 2.287 122.649 120.500 -0.230 0.000 2.128 340 R HA 0.176 4.516 4.340 0.000 0.000 0.211 340 R C -0.338 175.992 176.300 0.051 0.000 1.067 340 R CA 0.715 56.737 56.100 -0.130 0.000 1.010 340 R CB 0.470 30.613 30.300 -0.261 0.000 0.922 340 R HN 0.305 nan 8.270 nan 0.000 0.457 341 F N 1.676 121.533 119.950 -0.154 0.000 2.617 341 F HA 0.313 4.840 4.527 0.001 0.000 0.325 341 F C -0.992 174.726 175.800 -0.137 0.000 1.179 341 F CA -0.901 56.950 58.000 -0.248 0.000 0.965 341 F CB 1.697 40.551 39.000 -0.243 0.000 1.232 341 F HN -0.092 nan 8.300 nan 0.000 0.461 342 T N 2.422 116.739 114.554 -0.395 0.000 2.906 342 T HA 0.869 5.219 4.350 0.000 0.000 0.295 342 T C -0.399 174.064 174.700 -0.395 0.000 1.075 342 T CA -0.792 61.127 62.100 -0.301 0.000 1.005 342 T CB 1.591 70.381 68.868 -0.130 0.000 1.136 342 T HN 0.930 nan 8.240 nan 0.000 0.498 343 A N 1.578 124.216 122.820 -0.303 0.000 2.477 343 A HA 0.559 4.879 4.320 0.000 0.000 0.246 343 A C 0.295 177.766 177.584 -0.188 0.000 1.078 343 A CA -0.551 51.319 52.037 -0.278 0.000 0.770 343 A CB -0.134 18.726 19.000 -0.234 0.000 1.011 343 A HN 0.880 nan 8.150 nan 0.000 0.494 344 V N 5.848 125.657 119.914 -0.176 0.000 2.432 344 V HA 0.189 4.309 4.120 0.000 0.000 0.271 344 V C -1.518 174.562 176.094 -0.023 0.000 1.046 344 V CA -0.928 61.340 62.300 -0.054 0.000 0.945 344 V CB 0.492 32.342 31.823 0.046 0.000 0.992 344 V HN 0.908 nan 8.190 nan 0.000 0.471 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.103 63.100 0.005 0.000 0.800 345 P CB 0.000 31.707 31.700 0.011 0.000 0.726