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 2rj5_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVRAYKRW QDVSMRRMEM ISXXCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR 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 0.000 175.798 175.800 -0.003 0.000 0.967 62 F CA 0.000 58.000 58.000 0.000 0.000 1.383 62 F CB 0.000 39.002 39.000 0.003 0.000 1.145 63 M N 6.781 125.869 119.600 -0.854 0.000 2.181 63 M HA 0.454 4.907 4.480 -0.044 0.000 0.323 63 M C -0.736 175.046 176.300 -0.863 0.000 1.004 63 M CA -0.878 54.045 55.300 -0.628 0.000 0.941 63 M CB 1.443 33.825 32.600 -0.363 0.000 1.579 63 M HN 0.549 nan 8.290 nan 0.000 0.427 64 V N 2.237 121.858 119.914 -0.489 0.000 3.237 64 V HA 0.368 4.462 4.120 -0.044 0.000 0.305 64 V C 0.671 176.655 176.094 -0.183 0.000 1.096 64 V CA -0.571 61.569 62.300 -0.267 0.000 1.130 64 V CB 0.252 32.040 31.823 -0.059 0.000 1.048 64 V HN 0.856 nan 8.190 nan 0.000 0.484 65 S N 2.551 118.195 115.700 -0.093 0.000 2.560 65 S HA 0.381 4.825 4.470 -0.044 0.000 0.284 65 S C 0.056 174.634 174.600 -0.036 0.000 1.327 65 S CA -0.429 57.738 58.200 -0.055 0.000 1.055 65 S CB 0.137 63.328 63.200 -0.014 0.000 0.868 65 S HN 0.601 nan 8.310 nan 0.000 0.506 66 L N 4.323 125.530 121.223 -0.025 0.000 2.483 66 L HA 0.222 4.536 4.340 -0.044 0.000 0.275 66 L C -1.384 175.495 176.870 0.015 0.000 1.220 66 L CA -1.382 53.458 54.840 -0.001 0.000 0.833 66 L CB -0.268 41.801 42.059 0.016 0.000 1.102 66 L HN 0.467 nan 8.230 nan 0.000 0.490 67 P HA 0.079 nan 4.420 nan 0.000 0.274 67 P C -0.810 176.512 177.300 0.036 0.000 1.246 67 P CA -0.775 62.340 63.100 0.026 0.000 0.795 67 P CB 0.515 32.231 31.700 0.027 0.000 1.006 68 R N 1.561 122.076 120.500 0.025 0.000 2.537 68 R HA 0.139 4.453 4.340 -0.044 0.000 0.281 68 R C -0.522 175.798 176.300 0.033 0.000 0.988 68 R CA 0.656 56.767 56.100 0.017 0.000 1.077 68 R CB -0.230 30.071 30.300 0.001 0.000 0.932 68 R HN 0.451 nan 8.270 nan 0.000 0.409 69 M N 4.263 123.886 119.600 0.038 0.000 2.386 69 M HA 0.297 4.751 4.480 -0.044 0.000 0.293 69 M C -1.285 174.968 176.300 -0.078 0.000 1.120 69 M CA -1.090 54.259 55.300 0.081 0.000 0.909 69 M CB 2.661 35.430 32.600 0.281 0.000 1.661 69 M HN 0.263 nan 8.290 nan 0.000 0.452 70 V N 3.814 123.700 119.914 -0.047 0.000 2.347 70 V HA 0.611 4.704 4.120 -0.044 0.000 0.280 70 V C -1.234 174.830 176.094 -0.050 0.000 1.021 70 V CA -0.402 61.805 62.300 -0.155 0.000 0.847 70 V CB 0.630 32.408 31.823 -0.074 0.000 0.990 70 V HN 0.807 nan 8.190 nan 0.000 0.444 71 Y N 3.576 123.876 120.300 0.000 0.000 2.656 71 Y HA 0.817 5.342 4.550 -0.043 0.000 0.334 71 Y C -2.942 172.956 175.900 -0.004 0.000 1.179 71 Y CA -3.355 54.744 58.100 -0.002 0.000 1.050 71 Y CB 0.084 38.545 38.460 0.002 0.000 1.308 71 Y HN 0.424 nan 8.280 nan 0.000 0.456 72 P HA 0.087 nan 4.420 nan 0.000 0.265 72 P C -0.881 176.528 177.300 0.182 0.000 1.193 72 P CA -0.281 62.895 63.100 0.128 0.000 0.765 72 P CB 0.655 32.410 31.700 0.092 0.000 0.823 73 Q N 4.244 124.093 119.800 0.083 0.000 2.311 73 Q HA 0.099 4.413 4.340 -0.044 0.000 0.272 73 Q C -1.896 174.158 176.000 0.089 0.000 1.012 73 Q CA -1.509 54.345 55.803 0.085 0.000 0.891 73 Q CB 0.200 28.956 28.738 0.029 0.000 1.201 73 Q HN 0.312 nan 8.270 nan 0.000 0.391 74 P HA 0.125 nan 4.420 nan 0.000 0.271 74 P C -1.272 176.054 177.300 0.043 0.000 1.220 74 P CA -0.011 63.128 63.100 0.065 0.000 0.768 74 P CB 0.646 32.386 31.700 0.066 0.000 0.848 75 K N 2.746 123.162 120.400 0.028 0.000 2.293 75 K HA 0.186 4.479 4.320 -0.044 0.000 0.267 75 K C 1.214 177.823 176.600 0.015 0.000 1.010 75 K CA -0.839 55.460 56.287 0.019 0.000 0.875 75 K CB 1.634 34.142 32.500 0.012 0.000 1.106 75 K HN 0.074 nan 8.250 nan 0.000 0.450 76 V N 2.713 122.636 119.914 0.016 0.000 2.392 76 V HA -0.194 3.900 4.120 -0.044 0.000 0.249 76 V C 1.587 177.687 176.094 0.009 0.000 1.059 76 V CA 1.596 63.905 62.300 0.014 0.000 1.051 76 V CB -0.334 31.498 31.823 0.015 0.000 0.658 76 V HN 0.565 nan 8.190 nan 0.000 0.455 77 L N 0.180 121.407 121.223 0.007 0.000 2.728 77 L HA 0.230 4.544 4.340 -0.044 0.000 0.235 77 L C 0.631 177.501 176.870 -0.000 0.000 1.197 77 L CA 0.260 55.102 54.840 0.003 0.000 0.992 77 L CB 0.089 42.149 42.059 0.003 0.000 1.263 77 L HN 0.370 nan 8.230 nan 0.000 0.484 78 T N -1.375 113.179 114.554 -0.000 0.000 3.050 78 T HA 0.457 4.781 4.350 -0.044 0.000 0.310 78 T C -2.692 172.003 174.700 -0.007 0.000 0.978 78 T CA -1.567 60.530 62.100 -0.006 0.000 1.013 78 T CB 1.610 70.473 68.868 -0.007 0.000 1.000 78 T HN -0.207 nan 8.240 nan 0.000 0.447 79 P HA 0.247 nan 4.420 nan 0.000 0.267 79 P C 0.774 178.060 177.300 -0.024 0.000 1.200 79 P CA -0.567 62.523 63.100 -0.016 0.000 0.772 79 P CB 0.422 32.107 31.700 -0.025 0.000 0.855 80 C N 1.583 120.869 119.300 -0.023 0.000 2.457 80 C HA 0.030 4.464 4.460 -0.044 0.000 0.278 80 C C 0.985 175.941 174.990 -0.056 0.000 1.309 80 C CA 0.632 59.630 59.018 -0.033 0.000 1.735 80 C CB -0.855 26.873 27.740 -0.021 0.000 1.992 80 C HN 0.464 nan 8.230 nan 0.000 0.493 81 R N 0.255 120.713 120.500 -0.069 0.000 2.538 81 R HA 0.249 4.563 4.340 -0.044 0.000 0.292 81 R C -0.199 176.032 176.300 -0.115 0.000 1.008 81 R CA -0.182 55.845 56.100 -0.121 0.000 0.896 81 R CB 1.082 31.264 30.300 -0.196 0.000 1.187 81 R HN 0.374 nan 8.270 nan 0.000 0.440 82 K N 0.443 120.777 120.400 -0.111 0.000 2.360 82 K HA 0.010 4.304 4.320 -0.044 0.000 0.196 82 K C 0.450 176.988 176.600 -0.104 0.000 1.049 82 K CA 0.380 56.615 56.287 -0.087 0.000 1.049 82 K CB 0.652 33.115 32.500 -0.061 0.000 0.881 82 K HN 0.472 nan 8.250 nan 0.000 0.542 83 D N 0.759 121.066 120.400 -0.155 0.000 2.354 83 D HA -0.038 4.576 4.640 -0.044 0.000 0.209 83 D C 0.706 176.877 176.300 -0.215 0.000 1.015 83 D CA 0.152 54.057 54.000 -0.158 0.000 0.867 83 D CB 0.101 40.804 40.800 -0.162 0.000 0.933 83 D HN 0.016 nan 8.370 nan 0.000 0.520 84 V N -2.586 117.143 119.914 -0.308 0.000 3.114 84 V HA 0.502 4.596 4.120 -0.044 0.000 0.308 84 V C -0.731 175.250 176.094 -0.188 0.000 1.168 84 V CA -1.558 60.515 62.300 -0.378 0.000 1.015 84 V CB 2.072 33.231 31.823 -1.106 0.000 1.050 84 V HN -0.035 nan 8.190 nan 0.000 0.433 85 L N 3.507 124.733 121.223 0.005 0.000 2.418 85 L HA 0.487 4.801 4.340 -0.044 0.000 0.274 85 L C 0.907 177.900 176.870 0.204 0.000 1.135 85 L CA 0.861 55.770 54.840 0.115 0.000 0.870 85 L CB 1.400 43.583 42.059 0.207 0.000 1.154 85 L HN 0.915 nan 8.230 nan 0.000 0.462 86 V N 3.614 123.608 119.914 0.134 0.000 3.578 86 V HA 0.406 4.500 4.120 -0.044 0.000 0.290 86 V C 0.133 176.302 176.094 0.125 0.000 1.376 86 V CA 0.165 62.586 62.300 0.202 0.000 1.083 86 V CB 0.380 32.285 31.823 0.137 0.000 0.911 86 V HN 0.475 nan 8.190 nan 0.000 0.433 87 V N 1.331 121.286 119.914 0.068 0.000 2.851 87 V HA 0.660 4.754 4.120 -0.044 0.000 0.307 87 V C 0.211 176.262 176.094 -0.071 0.000 1.129 87 V CA 0.476 62.770 62.300 -0.010 0.000 0.932 87 V CB 2.433 34.249 31.823 -0.011 0.000 1.024 87 V HN 0.676 nan 8.190 nan 0.000 0.426 88 T N 3.763 118.170 114.554 -0.245 0.000 2.788 88 T HA 0.438 4.761 4.350 -0.044 0.000 0.287 88 T C -1.934 172.522 174.700 -0.405 0.000 1.007 88 T CA -1.213 60.611 62.100 -0.460 0.000 1.005 88 T CB 1.199 69.288 68.868 -1.298 0.000 1.012 88 T HN 0.530 nan 8.240 nan 0.000 0.530 89 P HA 0.074 nan 4.420 nan 0.000 0.228 89 P C 0.367 177.728 177.300 0.102 0.000 1.151 89 P CA 0.569 63.651 63.100 -0.029 0.000 0.770 89 P CB -0.210 31.554 31.700 0.107 0.000 0.786 90 W N -1.714 119.650 121.300 0.107 0.000 3.223 90 W HA 0.500 5.131 4.660 -0.048 0.000 0.389 90 W C -0.251 176.322 176.519 0.091 0.000 1.118 90 W CA -0.524 56.873 57.345 0.088 0.000 1.902 90 W CB -0.892 28.618 29.460 0.084 0.000 1.094 90 W HN -0.322 nan 8.180 nan 0.000 0.666 91 L N 0.423 121.588 121.223 -0.097 0.000 3.898 91 L HA -0.236 4.078 4.340 -0.044 0.000 0.407 91 L C 0.524 177.372 176.870 -0.036 0.000 1.207 91 L CA 0.507 55.325 54.840 -0.037 0.000 0.931 91 L CB -2.193 39.897 42.059 0.053 0.000 2.014 91 L HN 0.382 nan 8.230 nan 0.000 0.858 92 A N -0.345 122.361 122.820 -0.189 0.000 2.290 92 A HA 0.762 5.056 4.320 -0.044 0.000 0.310 92 A C -2.152 175.386 177.584 -0.076 0.000 1.202 92 A CA -1.387 50.618 52.037 -0.054 0.000 0.837 92 A CB 0.560 19.585 19.000 0.042 0.000 1.139 92 A HN 0.007 nan 8.150 nan 0.000 0.509 93 P HA 0.191 nan 4.420 nan 0.000 0.268 93 P C -0.767 176.514 177.300 -0.032 0.000 1.205 93 P CA 0.371 63.467 63.100 -0.007 0.000 0.771 93 P CB 0.399 32.102 31.700 0.005 0.000 0.858 94 I N 2.444 123.017 120.570 0.006 0.000 2.339 94 I HA 0.186 4.329 4.170 -0.044 0.000 0.290 94 I C -0.199 175.908 176.117 -0.017 0.000 0.994 94 I CA -1.028 60.243 61.300 -0.048 0.000 1.191 94 I CB 1.476 39.499 38.000 0.039 0.000 1.343 94 I HN -0.038 nan 8.210 nan 0.000 0.458 95 V N 6.286 126.074 119.914 -0.210 0.000 2.372 95 V HA 0.177 4.271 4.120 -0.044 0.000 0.261 95 V C -0.645 175.420 176.094 -0.048 0.000 1.055 95 V CA -0.203 62.040 62.300 -0.095 0.000 0.930 95 V CB -0.376 31.261 31.823 -0.311 0.000 1.031 95 V HN 0.582 nan 8.190 nan 0.000 0.479 96 W N 1.853 123.279 121.300 0.210 0.000 2.882 96 W HA 0.583 5.208 4.660 -0.058 0.000 0.345 96 W C 0.150 176.780 176.519 0.185 0.000 1.125 96 W CA -1.001 56.450 57.345 0.177 0.000 1.167 96 W CB 1.108 30.606 29.460 0.063 0.000 1.431 96 W HN 0.404 nan 8.180 nan 0.000 0.543 97 E N 0.605 121.014 120.200 0.347 0.000 2.465 97 E HA 0.352 4.676 4.350 -0.044 0.000 0.260 97 E C 1.044 177.624 176.600 -0.033 0.000 0.980 97 E CA 2.060 58.489 56.400 0.047 0.000 0.927 97 E CB 0.388 30.105 29.700 0.029 0.000 0.934 97 E HN 0.674 nan 8.360 nan 0.000 0.459 98 G N 2.750 111.405 108.800 -0.242 0.000 2.213 98 G HA2 -0.323 3.611 3.960 -0.044 0.000 0.226 98 G HA3 -0.323 3.611 3.960 -0.044 0.000 0.226 98 G C 0.983 175.807 174.900 -0.126 0.000 0.992 98 G CA 0.761 45.758 45.100 -0.172 0.000 0.632 98 G HN 0.816 nan 8.290 nan 0.000 0.511 99 T N -1.203 113.321 114.554 -0.050 0.000 3.065 99 T HA 0.548 4.872 4.350 -0.044 0.000 0.252 99 T C 0.679 175.460 174.700 0.135 0.000 1.099 99 T CA 0.961 63.116 62.100 0.092 0.000 1.063 99 T CB -0.185 68.828 68.868 0.243 0.000 0.948 99 T HN 1.356 nan 8.240 nan 0.000 0.506 100 F N -0.063 119.892 119.950 0.009 0.000 2.576 100 F HA 0.656 5.155 4.527 -0.046 0.000 0.313 100 F C -0.785 174.983 175.800 -0.052 0.000 1.078 100 F CA -1.983 56.004 58.000 -0.022 0.000 0.921 100 F CB 1.149 40.140 39.000 -0.015 0.000 1.232 100 F HN -0.112 nan 8.300 nan 0.000 0.459 101 N N 2.890 121.639 118.700 0.082 0.000 2.462 101 N HA 0.254 4.968 4.740 -0.044 0.000 0.242 101 N C 0.625 176.197 175.510 0.104 0.000 1.010 101 N CA -0.519 52.519 53.050 -0.020 0.000 0.939 101 N CB 0.874 39.258 38.487 -0.171 0.000 1.127 101 N HN 0.830 nan 8.380 nan 0.000 0.509 102 I N 3.370 124.035 120.570 0.158 0.000 2.567 102 I HA -0.181 3.963 4.170 -0.044 0.000 0.257 102 I C 1.150 177.320 176.117 0.088 0.000 1.184 102 I CA 1.322 62.731 61.300 0.182 0.000 1.451 102 I CB -0.117 37.952 38.000 0.115 0.000 1.089 102 I HN 0.663 nan 8.210 nan 0.000 0.441 103 D N 0.275 120.695 120.400 0.034 0.000 2.117 103 D HA -0.126 4.487 4.640 -0.044 0.000 0.198 103 D C 2.326 178.641 176.300 0.025 0.000 0.982 103 D CA 1.510 55.528 54.000 0.031 0.000 0.828 103 D CB -0.120 40.693 40.800 0.022 0.000 0.967 103 D HN 0.383 nan 8.370 nan 0.000 0.464 104 I N 0.724 121.274 120.570 -0.034 0.000 2.202 104 I HA -0.225 3.919 4.170 -0.044 0.000 0.242 104 I C 2.467 178.605 176.117 0.034 0.000 1.091 104 I CA 0.719 61.993 61.300 -0.044 0.000 1.368 104 I CB -0.197 37.709 38.000 -0.155 0.000 1.058 104 I HN -0.057 nan 8.210 nan 0.000 0.410 105 L N 0.386 121.655 121.223 0.077 0.000 2.046 105 L HA -0.208 4.105 4.340 -0.044 0.000 0.208 105 L C 2.356 179.380 176.870 0.257 0.000 1.077 105 L CA 1.193 56.134 54.840 0.169 0.000 0.747 105 L CB -0.804 41.333 42.059 0.130 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 N N -0.173 118.646 118.700 0.198 0.000 2.104 106 N HA -0.187 4.526 4.740 -0.044 0.000 0.190 106 N C 1.795 177.443 175.510 0.230 0.000 1.024 106 N CA 1.124 54.335 53.050 0.269 0.000 0.853 106 N CB -0.164 38.441 38.487 0.198 0.000 1.008 106 N HN 0.317 nan 8.380 nan 0.000 0.424 107 E N 1.258 121.535 120.200 0.128 0.000 2.058 107 E HA -0.173 4.151 4.350 -0.044 0.000 0.194 107 E C 1.953 178.589 176.600 0.061 0.000 0.997 107 E CA 0.955 57.401 56.400 0.078 0.000 0.801 107 E CB -0.246 29.482 29.700 0.047 0.000 0.746 107 E HN 0.527 nan 8.360 nan 0.000 0.450 108 Q N -0.690 119.129 119.800 0.033 0.000 2.096 108 Q HA -0.146 4.168 4.340 -0.044 0.000 0.204 108 Q C 2.112 178.014 176.000 -0.163 0.000 0.982 108 Q CA 1.420 57.156 55.803 -0.112 0.000 0.850 108 Q CB -0.194 28.416 28.738 -0.215 0.000 0.901 108 Q HN 0.248 nan 8.270 nan 0.000 0.422 109 F N -0.193 119.779 119.950 0.037 0.000 2.335 109 F HA -0.023 4.478 4.527 -0.043 0.000 0.296 109 F C 2.382 178.264 175.800 0.136 0.000 1.091 109 F CA 0.453 58.484 58.000 0.052 0.000 1.399 109 F CB 0.136 39.093 39.000 -0.072 0.000 1.067 109 F HN -0.099 nan 8.300 nan 0.000 0.520 110 R N 0.496 121.193 120.500 0.328 0.000 2.092 110 R HA -0.041 4.273 4.340 -0.044 0.000 0.231 110 R C 2.143 178.502 176.300 0.097 0.000 1.119 110 R CA 0.900 57.108 56.100 0.181 0.000 0.970 110 R CB -1.094 29.238 30.300 0.053 0.000 0.864 110 R HN 0.342 nan 8.270 nan 0.000 0.440 111 L N 0.998 122.256 121.223 0.059 0.000 2.353 111 L HA -0.140 4.174 4.340 -0.044 0.000 0.220 111 L C 1.720 178.599 176.870 0.015 0.000 1.133 111 L CA 0.960 55.810 54.840 0.016 0.000 0.798 111 L CB -0.169 41.876 42.059 -0.023 0.000 0.922 111 L HN 0.043 nan 8.230 nan 0.000 0.445 112 Q N -0.525 119.296 119.800 0.035 0.000 2.319 112 Q HA 0.017 4.331 4.340 -0.044 0.000 0.202 112 Q C 0.157 176.214 176.000 0.095 0.000 0.896 112 Q CA -0.035 55.796 55.803 0.048 0.000 0.942 112 Q CB -0.159 28.598 28.738 0.031 0.000 1.083 112 Q HN 0.476 nan 8.270 nan 0.000 0.510 113 N N 1.451 120.216 118.700 0.109 0.000 2.705 113 N HA -0.143 4.571 4.740 -0.044 0.000 0.255 113 N C -1.024 174.577 175.510 0.151 0.000 1.008 113 N CA 0.139 53.257 53.050 0.114 0.000 0.742 113 N CB -0.319 38.215 38.487 0.077 0.000 0.906 113 N HN 0.082 nan 8.380 nan 0.000 0.541 114 T N 1.515 116.203 114.554 0.224 0.000 2.888 114 T HA 0.124 4.448 4.350 -0.044 0.000 0.301 114 T C 0.317 175.136 174.700 0.197 0.000 1.001 114 T CA 0.340 62.596 62.100 0.260 0.000 1.147 114 T CB 1.120 70.203 68.868 0.359 0.000 0.931 114 T HN 0.147 nan 8.240 nan 0.000 0.541 115 T N 4.125 118.789 114.554 0.182 0.000 2.779 115 T HA 0.553 4.877 4.350 -0.044 0.000 0.280 115 T C -0.170 174.631 174.700 0.169 0.000 0.987 115 T CA -0.542 61.646 62.100 0.146 0.000 0.966 115 T CB 0.584 69.535 68.868 0.138 0.000 0.933 115 T HN 0.304 nan 8.240 nan 0.000 0.442 116 I N 2.597 123.234 120.570 0.112 0.000 2.362 116 I HA 0.518 4.662 4.170 -0.044 0.000 0.289 116 I C 0.880 177.093 176.117 0.159 0.000 0.994 116 I CA -0.295 61.083 61.300 0.130 0.000 1.158 116 I CB 1.525 39.520 38.000 -0.007 0.000 1.315 116 I HN 0.715 nan 8.210 nan 0.000 0.451 117 G N 5.816 114.733 108.800 0.195 0.000 2.377 117 G HA2 0.588 4.522 3.960 -0.044 0.000 0.299 117 G HA3 0.588 4.522 3.960 -0.044 0.000 0.299 117 G C -1.289 173.726 174.900 0.191 0.000 1.150 117 G CA -0.345 44.898 45.100 0.239 0.000 0.847 117 G HN 0.442 nan 8.290 nan 0.000 0.501 118 L N 2.437 123.774 121.223 0.190 0.000 2.343 118 L HA 0.610 4.924 4.340 -0.044 0.000 0.278 118 L C 0.543 177.564 176.870 0.252 0.000 0.996 118 L CA -0.542 54.377 54.840 0.131 0.000 0.831 118 L CB 1.837 43.878 42.059 -0.031 0.000 1.232 118 L HN 0.633 nan 8.230 nan 0.000 0.413 119 T N 2.096 116.760 114.554 0.184 0.000 2.829 119 T HA 0.739 5.063 4.350 -0.044 0.000 0.282 119 T C -0.623 174.204 174.700 0.211 0.000 0.990 119 T CA -0.725 61.547 62.100 0.286 0.000 1.028 119 T CB 1.592 70.623 68.868 0.271 0.000 0.951 119 T HN 0.568 nan 8.240 nan 0.000 0.460 120 V N 3.787 123.821 119.914 0.200 0.000 2.777 120 V HA 0.618 4.712 4.120 -0.044 0.000 0.306 120 V C -1.912 174.214 176.094 0.053 0.000 1.112 120 V CA -1.111 61.234 62.300 0.075 0.000 0.917 120 V CB 1.598 33.290 31.823 -0.218 0.000 1.018 120 V HN 0.911 nan 8.190 nan 0.000 0.426 121 F N 5.058 125.021 119.950 0.023 0.000 2.415 121 F HA 0.813 5.314 4.527 -0.043 0.000 0.348 121 F C 0.634 176.442 175.800 0.014 0.000 1.119 121 F CA -0.205 57.828 58.000 0.055 0.000 1.069 121 F CB 2.023 41.010 39.000 -0.021 0.000 1.124 121 F HN 0.653 nan 8.300 nan 0.000 0.472 122 A N 5.635 128.560 122.820 0.175 0.000 2.646 122 A HA 0.693 4.987 4.320 -0.044 0.000 0.312 122 A C -1.107 176.583 177.584 0.177 0.000 1.245 122 A CA -0.457 51.687 52.037 0.178 0.000 0.755 122 A CB -0.044 19.033 19.000 0.128 0.000 1.132 122 A HN 0.496 nan 8.150 nan 0.000 0.458 123 I N 1.862 122.540 120.570 0.179 0.000 2.493 123 I HA 0.415 4.559 4.170 -0.044 0.000 0.298 123 I C 0.818 177.047 176.117 0.187 0.000 0.998 123 I CA -0.329 61.059 61.300 0.147 0.000 1.137 123 I CB 1.147 39.208 38.000 0.103 0.000 1.310 123 I HN 0.908 nan 8.210 nan 0.000 0.445 124 K N 3.363 123.852 120.400 0.149 0.000 1.779 124 K HA -0.304 3.990 4.320 -0.044 0.000 0.128 124 K C 1.148 177.854 176.600 0.177 0.000 1.288 124 K CA 1.789 58.165 56.287 0.149 0.000 0.398 124 K CB -0.712 31.879 32.500 0.152 0.000 0.609 124 K HN 0.539 nan 8.250 nan 0.000 0.874 125 K N 0.222 120.744 120.400 0.203 0.000 2.360 125 K HA -0.113 4.181 4.320 -0.044 0.000 0.201 125 K C 1.949 178.610 176.600 0.101 0.000 1.046 125 K CA 1.574 57.927 56.287 0.110 0.000 0.945 125 K CB -0.151 32.379 32.500 0.051 0.000 0.750 125 K HN 0.309 nan 8.250 nan 0.000 0.464 126 Y N 0.436 120.820 120.300 0.140 0.000 2.571 126 Y HA -0.160 4.363 4.550 -0.045 0.000 0.294 126 Y C 2.125 178.150 175.900 0.209 0.000 1.141 126 Y CA 0.276 58.557 58.100 0.302 0.000 1.308 126 Y CB -0.166 38.467 38.460 0.288 0.000 1.002 126 Y HN -0.074 nan 8.280 nan 0.000 0.551 127 V N -2.392 117.646 119.914 0.207 0.000 2.568 127 V HA -0.266 3.828 4.120 -0.044 0.000 0.253 127 V C 2.227 178.335 176.094 0.022 0.000 1.072 127 V CA 1.538 63.902 62.300 0.107 0.000 1.084 127 V CB -1.309 30.552 31.823 0.064 0.000 0.676 127 V HN 0.313 nan 8.190 nan 0.000 0.469 128 A N -0.066 122.689 122.820 -0.109 0.000 2.070 128 A HA -0.003 4.290 4.320 -0.044 0.000 0.220 128 A C 1.861 179.287 177.584 -0.264 0.000 1.159 128 A CA 1.804 53.689 52.037 -0.253 0.000 0.656 128 A CB -0.901 17.840 19.000 -0.432 0.000 0.800 128 A HN 0.639 nan 8.150 nan 0.000 0.453 129 F N -0.788 119.163 119.950 0.001 0.000 2.743 129 F HA 0.158 4.660 4.527 -0.042 0.000 0.297 129 F C 1.769 177.618 175.800 0.081 0.000 1.131 129 F CA 0.124 58.139 58.000 0.025 0.000 1.426 129 F CB -0.127 38.881 39.000 0.013 0.000 1.116 129 F HN 0.094 nan 8.300 nan 0.000 0.583 130 L N 0.243 121.587 121.223 0.202 0.000 2.083 130 L HA -0.221 4.093 4.340 -0.044 0.000 0.209 130 L C 2.565 179.545 176.870 0.184 0.000 1.083 130 L CA 1.407 56.351 54.840 0.175 0.000 0.752 130 L CB -0.452 41.657 42.059 0.085 0.000 0.899 130 L HN 0.102 nan 8.230 nan 0.000 0.433 131 K N 0.343 120.813 120.400 0.117 0.000 2.001 131 K HA -0.229 4.065 4.320 -0.044 0.000 0.208 131 K C 2.152 178.819 176.600 0.113 0.000 1.048 131 K CA 1.424 57.760 56.287 0.081 0.000 0.932 131 K CB -0.118 32.406 32.500 0.041 0.000 0.715 131 K HN 0.070 nan 8.250 nan 0.000 0.437 132 L N 0.743 122.055 121.223 0.149 0.000 2.093 132 L HA -0.075 4.239 4.340 -0.044 0.000 0.208 132 L C 2.026 179.027 176.870 0.218 0.000 1.085 132 L CA 1.458 56.396 54.840 0.162 0.000 0.755 132 L CB -0.615 41.543 42.059 0.164 0.000 0.904 132 L HN 0.260 nan 8.230 nan 0.000 0.435 133 F N -0.329 119.707 119.950 0.142 0.000 2.069 133 F HA -0.254 4.246 4.527 -0.045 0.000 0.298 133 F C 2.008 177.906 175.800 0.163 0.000 1.113 133 F CA 2.061 60.174 58.000 0.188 0.000 1.214 133 F CB -0.257 38.839 39.000 0.160 0.000 0.978 133 F HN 0.041 nan 8.300 nan 0.000 0.474 134 L N -0.100 121.222 121.223 0.165 0.000 2.109 134 L HA -0.141 4.173 4.340 -0.044 0.000 0.207 134 L C 2.366 179.173 176.870 -0.105 0.000 1.086 134 L CA 1.421 56.202 54.840 -0.099 0.000 0.760 134 L CB -0.754 41.221 42.059 -0.141 0.000 0.910 134 L HN 0.153 nan 8.230 nan 0.000 0.437 135 E N -0.227 119.965 120.200 -0.013 0.000 2.077 135 E HA -0.208 4.116 4.350 -0.044 0.000 0.193 135 E C 2.162 178.764 176.600 0.003 0.000 0.989 135 E CA 1.919 58.316 56.400 -0.005 0.000 0.800 135 E CB -0.116 29.599 29.700 0.026 0.000 0.746 135 E HN 0.586 nan 8.360 nan 0.000 0.452 136 T N -1.089 113.502 114.554 0.061 0.000 2.942 136 T HA 0.070 4.394 4.350 -0.044 0.000 0.265 136 T C 2.086 176.824 174.700 0.063 0.000 1.062 136 T CA 0.759 62.953 62.100 0.157 0.000 1.139 136 T CB -0.086 68.967 68.868 0.308 0.000 0.883 136 T HN 0.137 nan 8.240 nan 0.000 0.468 137 A N 1.954 124.694 122.820 -0.133 0.000 1.933 137 A HA -0.091 4.203 4.320 -0.044 0.000 0.218 137 A C 2.428 179.882 177.584 -0.217 0.000 1.175 137 A CA 1.360 53.072 52.037 -0.542 0.000 0.628 137 A CB -0.554 18.118 19.000 -0.546 0.000 0.814 137 A HN 0.437 nan 8.150 nan 0.000 0.444 138 E N 0.192 120.343 120.200 -0.082 0.000 2.153 138 E HA -0.158 4.166 4.350 -0.044 0.000 0.194 138 E C 1.820 178.349 176.600 -0.118 0.000 0.988 138 E CA 1.219 57.597 56.400 -0.036 0.000 0.811 138 E CB -0.204 29.486 29.700 -0.017 0.000 0.746 138 E HN 0.684 nan 8.360 nan 0.000 0.466 139 K N -0.651 119.628 120.400 -0.201 0.000 2.243 139 K HA -0.025 4.269 4.320 -0.044 0.000 0.201 139 K C 1.510 177.788 176.600 -0.537 0.000 1.051 139 K CA 0.761 56.809 56.287 -0.398 0.000 0.970 139 K CB 0.227 32.395 32.500 -0.554 0.000 0.755 139 K HN 0.176 nan 8.250 nan 0.000 0.465 140 H N -2.360 116.645 119.070 -0.109 0.000 3.457 140 H HA 0.109 4.639 4.556 -0.042 0.000 0.255 140 H C -0.713 174.457 175.328 -0.264 0.000 1.082 140 H CA -0.270 55.706 56.048 -0.119 0.000 1.189 140 H CB 0.504 30.267 29.762 0.001 0.000 1.511 140 H HN -0.023 nan 8.280 nan 0.000 0.527 141 F N 3.332 122.999 119.950 -0.472 0.000 2.361 141 F HA 0.300 4.801 4.527 -0.045 0.000 0.364 141 F C 0.588 176.179 175.800 -0.347 0.000 1.120 141 F CA -0.727 56.934 58.000 -0.564 0.000 1.102 141 F CB 0.482 38.930 39.000 -0.920 0.000 1.183 141 F HN -0.066 nan 8.300 nan 0.000 0.476 142 M N 4.724 123.834 119.600 -0.816 0.000 2.503 142 M HA -0.180 4.274 4.480 -0.044 0.000 0.199 142 M C -0.530 175.649 176.300 -0.201 0.000 0.466 142 M CA 0.339 55.272 55.300 -0.612 0.000 0.510 142 M CB -2.889 29.183 32.600 -0.880 0.000 1.858 142 M HN 0.178 nan 8.290 nan 0.000 0.799 143 V N 0.475 120.304 119.914 -0.143 0.000 2.599 143 V HA 0.373 4.467 4.120 -0.044 0.000 0.300 143 V C 1.712 177.779 176.094 -0.044 0.000 1.034 143 V CA 1.599 63.856 62.300 -0.071 0.000 1.115 143 V CB 0.782 32.570 31.823 -0.058 0.000 0.934 143 V HN 0.944 nan 8.190 nan 0.000 0.485 144 G N 3.709 112.449 108.800 -0.101 0.000 2.213 144 G HA2 -0.183 3.751 3.960 -0.044 0.000 0.226 144 G HA3 -0.183 3.751 3.960 -0.044 0.000 0.226 144 G C -0.050 174.630 174.900 -0.367 0.000 0.992 144 G CA 0.151 45.122 45.100 -0.216 0.000 0.632 144 G HN 0.796 nan 8.290 nan 0.000 0.511 145 H N -0.080 118.931 119.070 -0.098 0.000 2.651 145 H HA 0.743 5.273 4.556 -0.043 0.000 0.353 145 H C 0.605 175.879 175.328 -0.090 0.000 1.178 145 H CA -0.755 55.239 56.048 -0.091 0.000 1.224 145 H CB 0.745 30.422 29.762 -0.142 0.000 1.702 145 H HN 0.198 nan 8.280 nan 0.000 0.550 146 R N 0.916 121.459 120.500 0.071 0.000 2.389 146 R HA 0.365 4.679 4.340 -0.044 0.000 0.295 146 R C -1.006 175.289 176.300 -0.007 0.000 1.075 146 R CA -0.258 55.853 56.100 0.017 0.000 1.005 146 R CB 0.535 30.860 30.300 0.042 0.000 0.987 146 R HN 0.195 nan 8.270 nan 0.000 0.452 147 V N 2.795 122.666 119.914 -0.072 0.000 2.709 147 V HA 0.213 4.307 4.120 -0.044 0.000 0.308 147 V C -0.895 175.088 176.094 -0.185 0.000 1.062 147 V CA -0.778 61.439 62.300 -0.138 0.000 0.901 147 V CB 1.872 33.537 31.823 -0.263 0.000 1.003 147 V HN 0.783 nan 8.190 nan 0.000 0.425 148 H N 3.552 122.468 119.070 -0.256 0.000 2.800 148 H HA 0.541 5.071 4.556 -0.044 0.000 0.322 148 H C -1.357 173.694 175.328 -0.461 0.000 0.979 148 H CA -0.541 55.299 56.048 -0.346 0.000 1.277 148 H CB 0.848 30.439 29.762 -0.284 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.778 124.047 120.300 -0.052 0.000 2.319 149 Y HA 0.133 4.656 4.550 -0.044 0.000 0.328 149 Y C -0.595 175.165 175.900 -0.233 0.000 1.133 149 Y CA -0.290 57.772 58.100 -0.062 0.000 1.265 149 Y CB 0.645 39.105 38.460 -0.001 0.000 1.218 149 Y HN 0.568 nan 8.280 nan 0.000 0.508 150 Y N 1.577 122.005 120.300 0.213 0.000 2.376 150 Y HA 0.453 4.977 4.550 -0.044 0.000 0.326 150 Y C -0.693 175.120 175.900 -0.145 0.000 0.970 150 Y CA -1.085 56.998 58.100 -0.029 0.000 1.248 150 Y CB 1.131 39.580 38.460 -0.019 0.000 1.117 150 Y HN 0.242 nan 8.280 nan 0.000 0.476 151 V N 5.273 125.122 119.914 -0.108 0.000 2.348 151 V HA 0.254 4.348 4.120 -0.044 0.000 0.270 151 V C -0.466 175.446 176.094 -0.304 0.000 1.037 151 V CA -0.712 61.512 62.300 -0.127 0.000 0.872 151 V CB -0.066 31.718 31.823 -0.067 0.000 1.002 151 V HN 0.493 nan 8.190 nan 0.000 0.464 152 F N 3.386 123.143 119.950 -0.322 0.000 2.405 152 F HA 0.623 5.124 4.527 -0.043 0.000 0.355 152 F C 0.612 176.290 175.800 -0.204 0.000 1.121 152 F CA 0.054 57.818 58.000 -0.393 0.000 1.112 152 F CB 1.783 40.161 39.000 -1.037 0.000 1.126 152 F HN 0.452 nan 8.300 nan 0.000 0.481 153 T N 1.207 115.794 114.554 0.054 0.000 2.853 153 T HA 0.190 4.514 4.350 -0.044 0.000 0.311 153 T C 0.057 174.795 174.700 0.064 0.000 1.307 153 T CA -0.740 61.401 62.100 0.069 0.000 1.019 153 T CB 1.178 70.067 68.868 0.035 0.000 1.264 153 T HN 0.622 nan 8.240 nan 0.000 0.497 154 D N 1.622 122.064 120.400 0.069 0.000 2.349 154 D HA 0.048 4.662 4.640 -0.044 0.000 0.215 154 D C 0.338 176.656 176.300 0.031 0.000 1.016 154 D CA 0.436 54.464 54.000 0.046 0.000 0.870 154 D CB 0.251 41.082 40.800 0.052 0.000 0.917 154 D HN 0.575 nan 8.370 nan 0.000 0.524 155 Q N 0.313 120.132 119.800 0.032 0.000 3.064 155 Q HA 0.273 4.587 4.340 -0.044 0.000 0.258 155 Q C -2.171 173.835 176.000 0.011 0.000 0.972 155 Q CA -1.628 54.188 55.803 0.021 0.000 0.761 155 Q CB 2.068 30.823 28.738 0.028 0.000 1.281 155 Q HN -0.025 nan 8.270 nan 0.000 0.455 156 P HA -0.222 nan 4.420 nan 0.000 0.217 156 P C 0.930 178.226 177.300 -0.008 0.000 1.148 156 P CA 1.237 64.332 63.100 -0.009 0.000 0.828 156 P CB 0.325 32.016 31.700 -0.015 0.000 0.783 157 A N -0.629 122.188 122.820 -0.004 0.000 2.168 157 A HA 0.186 4.480 4.320 -0.044 0.000 0.215 157 A C 2.025 179.606 177.584 -0.004 0.000 1.152 157 A CA 1.285 53.319 52.037 -0.005 0.000 0.716 157 A CB -1.021 17.977 19.000 -0.004 0.000 0.794 157 A HN 0.207 nan 8.150 nan 0.000 0.465 158 A N -0.652 122.169 122.820 0.000 0.000 2.308 158 A HA 0.458 4.752 4.320 -0.044 0.000 0.217 158 A C 0.573 178.158 177.584 0.001 0.000 1.216 158 A CA -0.036 52.002 52.037 0.001 0.000 0.864 158 A CB -0.125 18.880 19.000 0.007 0.000 0.902 158 A HN 0.180 nan 8.150 nan 0.000 0.499 159 V N 3.683 123.596 119.914 -0.002 0.000 2.479 159 V HA 0.153 4.246 4.120 -0.044 0.000 0.281 159 V C -1.818 174.270 176.094 -0.009 0.000 1.031 159 V CA -1.235 61.062 62.300 -0.005 0.000 1.038 159 V CB 0.328 32.142 31.823 -0.015 0.000 0.981 159 V HN 0.410 nan 8.190 nan 0.000 0.478 160 P HA 0.199 nan 4.420 nan 0.000 0.271 160 P C -0.514 176.776 177.300 -0.017 0.000 1.218 160 P CA -0.444 62.650 63.100 -0.009 0.000 0.780 160 P CB 0.647 32.346 31.700 -0.002 0.000 0.901 161 R N 1.533 122.024 120.500 -0.016 0.000 2.325 161 R HA 0.316 4.629 4.340 -0.044 0.000 0.323 161 R C -0.413 175.875 176.300 -0.021 0.000 1.177 161 R CA -0.524 55.564 56.100 -0.020 0.000 1.018 161 R CB 0.082 30.373 30.300 -0.016 0.000 1.070 161 R HN 0.300 nan 8.270 nan 0.000 0.495 162 V N 2.892 122.787 119.914 -0.032 0.000 2.481 162 V HA 0.131 4.225 4.120 -0.044 0.000 0.286 162 V C 0.607 176.683 176.094 -0.029 0.000 1.042 162 V CA -0.541 61.739 62.300 -0.035 0.000 0.928 162 V CB 1.908 33.695 31.823 -0.060 0.000 0.986 162 V HN 0.645 nan 8.190 nan 0.000 0.462 163 T N 7.011 121.553 114.554 -0.020 0.000 2.814 163 T HA 0.446 4.770 4.350 -0.044 0.000 0.297 163 T C -0.144 174.553 174.700 -0.006 0.000 0.956 163 T CA 0.032 62.124 62.100 -0.013 0.000 1.123 163 T CB -0.005 68.857 68.868 -0.011 0.000 0.902 163 T HN 0.333 nan 8.240 nan 0.000 0.528 164 L N 2.454 123.679 121.223 0.004 0.000 2.331 164 L HA 0.622 4.936 4.340 -0.044 0.000 0.275 164 L C 1.237 178.114 176.870 0.011 0.000 1.022 164 L CA -1.193 53.664 54.840 0.029 0.000 0.812 164 L CB 1.256 43.350 42.059 0.058 0.000 1.257 164 L HN 0.709 nan 8.230 nan 0.000 0.435 165 G N 0.216 109.023 108.800 0.012 0.000 2.667 165 G HA2 0.172 4.105 3.960 -0.044 0.000 0.250 165 G HA3 0.172 4.105 3.960 -0.044 0.000 0.250 165 G C -0.021 174.870 174.900 -0.016 0.000 1.212 165 G CA -0.232 44.862 45.100 -0.009 0.000 0.874 165 G HN 0.518 nan 8.290 nan 0.000 0.561 166 T N -0.956 113.583 114.554 -0.024 0.000 2.940 166 T HA 0.390 4.714 4.350 -0.044 0.000 0.309 166 T C 1.584 176.262 174.700 -0.036 0.000 1.056 166 T CA 1.780 63.863 62.100 -0.029 0.000 1.137 166 T CB -0.036 68.816 68.868 -0.028 0.000 0.976 166 T HN 2.038 nan 8.240 nan 0.000 0.547 167 G N 3.923 112.700 108.800 -0.040 0.000 2.143 167 G HA2 -0.214 3.720 3.960 -0.044 0.000 0.249 167 G HA3 -0.214 3.720 3.960 -0.044 0.000 0.249 167 G C 0.039 174.902 174.900 -0.063 0.000 0.981 167 G CA 0.265 45.338 45.100 -0.045 0.000 0.665 167 G HN 0.853 nan 8.290 nan 0.000 0.528 168 R N 0.024 120.485 120.500 -0.066 0.000 2.621 168 R HA 0.638 4.952 4.340 -0.044 0.000 0.292 168 R C 0.019 176.266 176.300 -0.088 0.000 0.969 168 R CA -0.667 55.382 56.100 -0.085 0.000 0.887 168 R CB 1.561 31.843 30.300 -0.031 0.000 1.180 168 R HN 0.575 nan 8.270 nan 0.000 0.450 169 Q N 2.404 122.102 119.800 -0.169 0.000 2.501 169 Q HA 0.657 4.971 4.340 -0.044 0.000 0.288 169 Q C -1.580 174.335 176.000 -0.140 0.000 1.051 169 Q CA -1.102 54.572 55.803 -0.215 0.000 0.788 169 Q CB 2.498 30.986 28.738 -0.416 0.000 1.469 169 Q HN 0.507 nan 8.270 nan 0.000 0.416 170 L N 0.821 122.001 121.223 -0.073 0.000 2.410 170 L HA 0.667 4.981 4.340 -0.044 0.000 0.270 170 L C -1.499 175.369 176.870 -0.003 0.000 0.983 170 L CA -0.324 54.542 54.840 0.043 0.000 0.822 170 L CB 2.571 44.671 42.059 0.067 0.000 1.285 170 L HN 0.835 nan 8.230 nan 0.000 0.409 171 S N 2.981 118.703 115.700 0.038 0.000 2.482 171 S HA 0.609 5.053 4.470 -0.044 0.000 0.303 171 S C -0.781 173.800 174.600 -0.031 0.000 1.091 171 S CA -0.547 57.678 58.200 0.043 0.000 1.057 171 S CB 2.002 65.292 63.200 0.150 0.000 1.031 171 S HN 0.366 nan 8.310 nan 0.000 0.485 172 V N 4.539 124.422 119.914 -0.052 0.000 2.370 172 V HA 0.400 4.494 4.120 -0.044 0.000 0.279 172 V C -0.791 175.222 176.094 -0.134 0.000 1.029 172 V CA -0.636 61.607 62.300 -0.095 0.000 0.870 172 V CB 0.937 32.725 31.823 -0.058 0.000 0.984 172 V HN 0.620 nan 8.190 nan 0.000 0.451 173 L N 4.497 125.570 121.223 -0.250 0.000 2.298 173 L HA 0.519 4.833 4.340 -0.044 0.000 0.284 173 L C 0.148 176.941 176.870 -0.129 0.000 1.013 173 L CA -0.216 54.468 54.840 -0.260 0.000 0.824 173 L CB 1.399 43.110 42.059 -0.580 0.000 1.221 173 L HN 0.721 nan 8.230 nan 0.000 0.418 174 E N 2.683 122.851 120.200 -0.053 0.000 2.289 174 E HA 0.477 4.801 4.350 -0.044 0.000 0.278 174 E C -0.737 175.883 176.600 0.033 0.000 1.032 174 E CA -0.375 56.020 56.400 -0.008 0.000 0.854 174 E CB 1.339 31.029 29.700 -0.017 0.000 1.046 174 E HN 0.456 nan 8.360 nan 0.000 0.409 175 V N 2.205 122.156 119.914 0.061 0.000 3.074 175 V HA 0.499 4.593 4.120 -0.044 0.000 0.314 175 V C 0.916 177.004 176.094 -0.011 0.000 1.117 175 V CA -0.904 61.433 62.300 0.061 0.000 1.014 175 V CB 1.888 33.820 31.823 0.181 0.000 1.057 175 V HN 0.690 nan 8.190 nan 0.000 0.438 176 R N 2.378 122.802 120.500 -0.127 0.000 2.060 176 R HA 0.390 4.704 4.340 -0.044 0.000 0.225 176 R C 1.397 177.628 176.300 -0.115 0.000 1.155 176 R CA 1.717 57.696 56.100 -0.202 0.000 0.930 176 R CB -1.340 28.675 30.300 -0.475 0.000 0.829 176 R HN 1.850 nan 8.270 nan 0.000 0.433 177 A N -1.906 120.849 122.820 -0.109 0.000 3.515 177 A HA -0.116 4.178 4.320 -0.044 0.000 0.199 177 A C -0.451 177.213 177.584 0.133 0.000 0.783 177 A CA 0.128 52.189 52.037 0.040 0.000 2.179 177 A CB -1.630 17.391 19.000 0.034 0.000 0.552 177 A HN 0.292 nan 8.150 nan 0.000 0.611 178 Y N -0.273 120.042 120.300 0.025 0.000 2.511 178 Y HA -0.222 4.302 4.550 -0.044 0.000 0.063 178 Y C 1.162 177.075 175.900 0.021 0.000 1.705 178 Y CA 1.560 59.667 58.100 0.012 0.000 1.416 178 Y CB -0.183 38.274 38.460 -0.005 0.000 2.061 178 Y HN 0.472 nan 8.280 nan 0.000 0.255 179 K N 1.134 121.648 120.400 0.189 0.000 2.367 179 K HA 0.073 4.367 4.320 -0.044 0.000 0.194 179 K C 0.272 176.939 176.600 0.111 0.000 1.027 179 K CA 0.377 56.737 56.287 0.122 0.000 1.075 179 K CB 0.315 32.865 32.500 0.085 0.000 0.845 179 K HN 0.529 nan 8.250 nan 0.000 0.529 180 R N 1.350 121.900 120.500 0.083 0.000 2.255 180 R HA 0.120 4.434 4.340 -0.044 0.000 0.326 180 R C 0.943 177.212 176.300 -0.053 0.000 0.986 180 R CA -0.747 55.339 56.100 -0.024 0.000 0.847 180 R CB 0.285 30.498 30.300 -0.145 0.000 1.111 180 R HN 0.142 nan 8.270 nan 0.000 0.452 181 W N 3.743 125.040 121.300 -0.004 0.000 2.364 181 W HA -0.215 4.419 4.660 -0.044 0.000 0.281 181 W C 0.261 176.748 176.519 -0.053 0.000 1.219 181 W CA 0.798 58.130 57.345 -0.022 0.000 1.220 181 W CB -0.585 28.862 29.460 -0.021 0.000 1.127 181 W HN 0.602 nan 8.180 nan 0.000 0.556 182 Q N 1.127 120.368 119.800 -0.931 0.000 2.084 182 Q HA -0.164 4.150 4.340 -0.044 0.000 0.202 182 Q C 1.821 177.555 176.000 -0.444 0.000 0.978 182 Q CA 2.403 57.654 55.803 -0.920 0.000 0.844 182 Q CB -0.447 27.700 28.738 -0.984 0.000 0.898 182 Q HN 0.185 nan 8.270 nan 0.000 0.426 183 D N -0.650 119.487 120.400 -0.439 0.000 2.194 183 D HA -0.061 4.553 4.640 -0.044 0.000 0.204 183 D C 1.846 177.881 176.300 -0.441 0.000 0.964 183 D CA 0.583 54.229 54.000 -0.590 0.000 0.846 183 D CB 0.047 40.240 40.800 -1.011 0.000 0.962 183 D HN 0.056 nan 8.370 nan 0.000 0.490 184 V N 0.781 120.604 119.914 -0.152 0.000 2.343 184 V HA -0.217 3.876 4.120 -0.044 0.000 0.247 184 V C 2.592 178.668 176.094 -0.030 0.000 1.051 184 V CA 1.751 64.068 62.300 0.028 0.000 1.036 184 V CB -0.531 31.358 31.823 0.111 0.000 0.654 184 V HN 0.188 nan 8.190 nan 0.000 0.451 185 S N -0.793 114.893 115.700 -0.024 0.000 2.382 185 S HA -0.152 4.292 4.470 -0.044 0.000 0.228 185 S C 1.834 176.399 174.600 -0.058 0.000 1.027 185 S CA 1.673 59.870 58.200 -0.005 0.000 0.991 185 S CB -0.249 63.013 63.200 0.102 0.000 0.823 185 S HN 0.556 nan 8.310 nan 0.000 0.469 186 M N 0.161 119.696 119.600 -0.107 0.000 2.556 186 M HA 0.157 4.611 4.480 -0.044 0.000 0.245 186 M C 2.077 178.282 176.300 -0.157 0.000 1.128 186 M CA 0.173 55.417 55.300 -0.093 0.000 1.069 186 M CB -0.086 32.496 32.600 -0.031 0.000 1.469 186 M HN 0.247 nan 8.290 nan 0.000 0.494 187 R N 1.138 121.547 120.500 -0.152 0.000 2.083 187 R HA -0.170 4.144 4.340 -0.044 0.000 0.237 187 R C 2.404 178.563 176.300 -0.234 0.000 1.137 187 R CA 1.673 57.717 56.100 -0.094 0.000 0.951 187 R CB -0.188 30.164 30.300 0.086 0.000 0.851 187 R HN 0.255 nan 8.270 nan 0.000 0.434 188 R N 0.158 120.390 120.500 -0.447 0.000 2.088 188 R HA -0.166 4.148 4.340 -0.044 0.000 0.232 188 R C 2.105 178.188 176.300 -0.361 0.000 1.136 188 R CA 2.017 57.652 56.100 -0.776 0.000 0.926 188 R CB -0.318 29.469 30.300 -0.854 0.000 0.837 188 R HN 0.235 nan 8.270 nan 0.000 0.429 189 M N 0.982 120.441 119.600 -0.235 0.000 2.106 189 M HA -0.182 4.272 4.480 -0.044 0.000 0.259 189 M C 2.178 178.359 176.300 -0.198 0.000 1.068 189 M CA 1.679 56.891 55.300 -0.147 0.000 1.100 189 M CB -1.212 31.325 32.600 -0.105 0.000 1.351 189 M HN 0.351 nan 8.290 nan 0.000 0.404 190 E N -0.226 119.760 120.200 -0.357 0.000 2.077 190 E HA -0.200 4.124 4.350 -0.044 0.000 0.193 190 E C 1.999 178.450 176.600 -0.249 0.000 0.989 190 E CA 1.126 57.185 56.400 -0.568 0.000 0.800 190 E CB 0.169 29.406 29.700 -0.771 0.000 0.746 190 E HN 0.278 nan 8.360 nan 0.000 0.452 191 M N 0.306 119.816 119.600 -0.150 0.000 2.156 191 M HA -0.071 4.383 4.480 -0.044 0.000 0.264 191 M C 2.320 178.606 176.300 -0.024 0.000 1.067 191 M CA 1.101 56.367 55.300 -0.057 0.000 1.131 191 M CB -0.593 31.998 32.600 -0.015 0.000 1.368 191 M HN 0.210 nan 8.290 nan 0.000 0.416 192 I N -0.203 120.363 120.570 -0.006 0.000 2.394 192 I HA -0.170 3.973 4.170 -0.044 0.000 0.251 192 I C 1.602 177.809 176.117 0.149 0.000 1.136 192 I CA 0.112 61.494 61.300 0.138 0.000 1.425 192 I CB -0.360 37.692 38.000 0.087 0.000 1.079 192 I HN 0.233 nan 8.210 nan 0.000 0.425 197 E N 1.842 121.928 120.200 -0.191 0.000 2.031 197 E HA -0.139 4.185 4.350 -0.044 0.000 0.193 197 E C 2.186 178.730 176.600 -0.093 0.000 0.994 197 E CA 1.375 57.729 56.400 -0.077 0.000 0.800 197 E CB 0.092 29.776 29.700 -0.026 0.000 0.752 197 E HN 0.562 nan 8.360 nan 0.000 0.447 198 R N -0.016 120.416 120.500 -0.113 0.000 2.096 198 R HA -0.074 4.240 4.340 -0.044 0.000 0.235 198 R C 2.625 178.857 176.300 -0.113 0.000 1.127 198 R CA 1.126 57.176 56.100 -0.084 0.000 0.968 198 R CB -0.218 30.040 30.300 -0.070 0.000 0.861 198 R HN 0.111 nan 8.270 nan 0.000 0.440 199 R N 0.121 120.476 120.500 -0.241 0.000 2.062 199 R HA -0.119 4.195 4.340 -0.044 0.000 0.231 199 R C 1.923 178.125 176.300 -0.164 0.000 1.136 199 R CA 1.544 57.486 56.100 -0.264 0.000 0.948 199 R CB -0.149 29.885 30.300 -0.444 0.000 0.845 199 R HN 0.102 nan 8.270 nan 0.000 0.430 200 F N 1.113 120.983 119.950 -0.134 0.000 2.134 200 F HA -0.151 4.351 4.527 -0.043 0.000 0.299 200 F C 2.270 178.043 175.800 -0.045 0.000 1.097 200 F CA 0.881 58.803 58.000 -0.129 0.000 1.264 200 F CB -0.865 38.040 39.000 -0.159 0.000 1.001 200 F HN 0.015 nan 8.300 nan 0.000 0.479 201 L N -0.167 121.139 121.223 0.138 0.000 2.079 201 L HA -0.250 4.064 4.340 -0.044 0.000 0.210 201 L C 2.519 179.427 176.870 0.064 0.000 1.081 201 L CA 1.793 56.679 54.840 0.077 0.000 0.752 201 L CB -0.778 41.306 42.059 0.042 0.000 0.896 201 L HN 0.266 nan 8.230 nan 0.000 0.433 202 S N -1.840 113.896 115.700 0.060 0.000 2.496 202 S HA -0.047 4.397 4.470 -0.044 0.000 0.224 202 S C 1.562 176.219 174.600 0.094 0.000 0.996 202 S CA 0.408 58.644 58.200 0.060 0.000 0.927 202 S CB 0.035 63.259 63.200 0.041 0.000 0.774 202 S HN 0.487 nan 8.310 nan 0.000 0.524 203 E N 0.516 120.798 120.200 0.137 0.000 2.372 203 E HA 0.227 4.550 4.350 -0.044 0.000 0.201 203 E C 0.359 177.087 176.600 0.213 0.000 0.938 203 E CA 0.430 56.948 56.400 0.197 0.000 0.944 203 E CB 1.382 31.238 29.700 0.261 0.000 0.937 203 E HN 0.542 nan 8.360 nan 0.000 0.495 204 V N -1.947 118.080 119.914 0.188 0.000 3.130 204 V HA 0.352 4.446 4.120 -0.044 0.000 0.310 204 V C -0.372 175.771 176.094 0.080 0.000 1.158 204 V CA -0.833 61.566 62.300 0.164 0.000 1.029 204 V CB 2.231 34.179 31.823 0.207 0.000 1.057 204 V HN -0.186 nan 8.190 nan 0.000 0.436 205 D N -0.335 120.099 120.400 0.057 0.000 2.323 205 D HA 0.185 4.799 4.640 -0.044 0.000 0.218 205 D C -0.433 175.648 176.300 -0.364 0.000 0.973 205 D CA 1.569 55.496 54.000 -0.122 0.000 0.890 205 D CB 0.453 41.214 40.800 -0.066 0.000 1.011 205 D HN 0.637 nan 8.370 nan 0.000 0.499 206 Y N -0.113 120.222 120.300 0.059 0.000 2.499 206 Y HA 0.501 5.025 4.550 -0.043 0.000 0.347 206 Y C -0.183 175.724 175.900 0.012 0.000 0.987 206 Y CA -0.804 57.324 58.100 0.046 0.000 1.044 206 Y CB 2.157 40.650 38.460 0.056 0.000 1.245 206 Y HN -0.329 nan 8.280 nan 0.000 0.461 207 L N 2.896 124.195 121.223 0.126 0.000 2.341 207 L HA 0.737 5.051 4.340 -0.044 0.000 0.278 207 L C -1.229 175.660 176.870 0.033 0.000 1.005 207 L CA -1.045 53.779 54.840 -0.026 0.000 0.818 207 L CB 1.836 43.746 42.059 -0.248 0.000 1.259 207 L HN 0.346 nan 8.230 nan 0.000 0.418 208 V N 1.806 121.754 119.914 0.056 0.000 2.487 208 V HA 0.381 4.475 4.120 -0.044 0.000 0.298 208 V C -0.665 175.369 176.094 -0.100 0.000 1.028 208 V CA -0.567 61.793 62.300 0.100 0.000 0.860 208 V CB 1.828 33.867 31.823 0.360 0.000 0.991 208 V HN 0.814 nan 8.190 nan 0.000 0.427 209 C N 5.514 124.620 119.300 -0.322 0.000 2.293 209 C HA 0.799 5.233 4.460 -0.044 0.000 0.323 209 C C 0.101 174.885 174.990 -0.344 0.000 1.240 209 C CA -0.801 57.943 59.018 -0.457 0.000 1.497 209 C CB 0.405 27.542 27.740 -1.005 0.000 2.171 209 C HN 0.782 nan 8.230 nan 0.000 0.465 210 V N -0.094 119.742 119.914 -0.131 0.000 3.040 210 V HA 0.697 4.791 4.120 -0.044 0.000 0.312 210 V C -0.828 175.290 176.094 0.041 0.000 1.115 210 V CA -0.548 61.736 62.300 -0.026 0.000 0.998 210 V CB 1.712 33.501 31.823 -0.057 0.000 1.042 210 V HN 0.580 nan 8.190 nan 0.000 0.433 211 D N 0.801 121.244 120.400 0.073 0.000 2.344 211 D HA 0.350 4.964 4.640 -0.044 0.000 0.244 211 D C 0.635 176.878 176.300 -0.094 0.000 1.134 211 D CA 0.059 54.053 54.000 -0.010 0.000 0.930 211 D CB 2.038 42.816 40.800 -0.037 0.000 1.175 211 D HN 0.462 nan 8.370 nan 0.000 0.437 212 V N 1.076 120.879 119.914 -0.185 0.000 3.174 212 V HA -0.075 4.019 4.120 -0.044 0.000 0.254 212 V C 0.347 176.313 176.094 -0.214 0.000 1.120 212 V CA 0.672 62.765 62.300 -0.344 0.000 1.114 212 V CB -0.165 31.548 31.823 -0.183 0.000 0.756 212 V HN 0.546 nan 8.190 nan 0.000 0.467 213 D N 1.021 121.181 120.400 -0.399 0.000 2.934 213 D HA 0.138 4.751 4.640 -0.044 0.000 0.237 213 D C 0.065 176.090 176.300 -0.458 0.000 1.158 213 D CA 0.180 53.638 54.000 -0.904 0.000 0.971 213 D CB -0.019 40.081 40.800 -1.167 0.000 1.123 213 D HN 0.267 nan 8.370 nan 0.000 0.467 214 M N 0.609 120.086 119.600 -0.204 0.000 2.622 214 M HA 0.372 4.826 4.480 -0.044 0.000 0.276 214 M C -0.712 175.568 176.300 -0.034 0.000 1.265 214 M CA -0.527 54.603 55.300 -0.283 0.000 0.850 214 M CB 2.572 34.790 32.600 -0.637 0.000 1.720 214 M HN 0.198 nan 8.290 nan 0.000 0.465 215 E N 0.407 120.503 120.200 -0.173 0.000 2.356 215 E HA 0.668 4.992 4.350 -0.044 0.000 0.275 215 E C -1.769 174.825 176.600 -0.010 0.000 0.904 215 E CA -0.683 55.727 56.400 0.016 0.000 0.757 215 E CB 1.876 31.617 29.700 0.070 0.000 1.232 215 E HN 0.322 nan 8.360 nan 0.000 0.442 216 F N 1.380 121.451 119.950 0.202 0.000 2.427 216 F HA 0.374 4.876 4.527 -0.042 0.000 0.352 216 F C 1.512 177.315 175.800 0.006 0.000 1.100 216 F CA -0.337 57.765 58.000 0.169 0.000 1.191 216 F CB 1.125 40.217 39.000 0.154 0.000 1.128 216 F HN 0.455 nan 8.300 nan 0.000 0.533 217 R N 0.221 120.678 120.500 -0.071 0.000 2.419 217 R HA 0.181 4.495 4.340 -0.044 0.000 0.235 217 R C -0.514 175.417 176.300 -0.616 0.000 0.899 217 R CA -0.014 55.941 56.100 -0.243 0.000 1.048 217 R CB 0.571 30.791 30.300 -0.133 0.000 1.182 217 R HN 0.561 nan 8.270 nan 0.000 0.544 218 D N -0.992 118.990 120.400 -0.697 0.000 2.692 218 D HA 0.023 4.637 4.640 -0.044 0.000 0.303 218 D C -1.446 174.790 176.300 -0.108 0.000 1.278 218 D CA -0.807 52.937 54.000 -0.428 0.000 0.852 218 D CB 1.013 41.735 40.800 -0.131 0.000 1.375 218 D HN -0.019 nan 8.370 nan 0.000 0.453 219 H N -0.076 119.023 119.070 0.050 0.000 3.125 219 H HA 0.317 4.846 4.556 -0.045 0.000 0.310 219 H C -0.825 174.575 175.328 0.121 0.000 0.980 219 H CA 0.773 56.903 56.048 0.136 0.000 1.422 219 H CB 0.243 30.086 29.762 0.135 0.000 1.432 219 H HN -0.075 nan 8.280 nan 0.000 0.577 220 V N 6.295 126.031 119.914 -0.298 0.000 2.380 220 V HA 0.516 4.610 4.120 -0.044 0.000 0.286 220 V C 0.685 176.440 176.094 -0.565 0.000 1.015 220 V CA 0.215 62.441 62.300 -0.123 0.000 0.834 220 V CB 1.190 33.234 31.823 0.368 0.000 1.009 220 V HN 1.042 nan 8.190 nan 0.000 0.428 221 G N 2.229 110.657 108.800 -0.620 0.000 3.243 221 G HA2 0.512 4.446 3.960 -0.044 0.000 0.248 221 G HA3 0.512 4.446 3.960 -0.044 0.000 0.248 221 G C 0.823 175.383 174.900 -0.568 0.000 1.267 221 G CA 0.231 44.963 45.100 -0.614 0.000 0.906 221 G HN 0.789 nan 8.290 nan 0.000 0.592 222 V N -0.362 119.184 119.914 -0.613 0.000 3.241 222 V HA -0.010 4.084 4.120 -0.044 0.000 0.269 222 V C 2.222 177.808 176.094 -0.846 0.000 1.151 222 V CA 2.188 63.913 62.300 -0.957 0.000 1.158 222 V CB -0.590 30.505 31.823 -1.213 0.000 0.764 222 V HN 0.739 nan 8.190 nan 0.000 0.508 223 E N 2.910 122.738 120.200 -0.619 0.000 2.267 223 E HA -0.262 4.061 4.350 -0.044 0.000 0.197 223 E C 1.981 178.175 176.600 -0.677 0.000 0.998 223 E CA 2.201 58.192 56.400 -0.681 0.000 0.830 223 E CB -0.654 28.320 29.700 -1.209 0.000 0.751 223 E HN 0.883 nan 8.360 nan 0.000 0.491 224 I N -1.516 118.601 120.570 -0.754 0.000 3.419 224 I HA 0.150 4.293 4.170 -0.044 0.000 0.286 224 I C 0.840 176.473 176.117 -0.805 0.000 1.268 224 I CA -0.219 60.527 61.300 -0.923 0.000 1.414 224 I CB -0.080 37.236 38.000 -1.140 0.000 1.074 224 I HN -0.153 nan 8.210 nan 0.000 0.457 225 L N 1.819 122.602 121.223 -0.733 0.000 2.371 225 L HA 0.473 4.787 4.340 -0.044 0.000 0.272 225 L C 0.213 176.913 176.870 -0.284 0.000 1.124 225 L CA 0.214 54.632 54.840 -0.703 0.000 0.816 225 L CB 1.131 42.376 42.059 -1.357 0.000 1.129 225 L HN 0.216 nan 8.230 nan 0.000 0.448 226 T N 1.688 116.244 114.554 0.003 0.000 2.774 226 T HA 0.205 4.529 4.350 -0.044 0.000 0.325 226 T C -2.381 172.555 174.700 0.393 0.000 1.753 226 T CA -0.676 61.562 62.100 0.231 0.000 1.024 226 T CB 1.430 70.386 68.868 0.147 0.000 1.628 226 T HN 0.202 nan 8.240 nan 0.000 0.497 227 P HA 0.107 nan 4.420 nan 0.000 0.216 227 P C -0.213 177.210 177.300 0.206 0.000 1.153 227 P CA 0.801 64.047 63.100 0.242 0.000 0.858 227 P CB 0.173 31.973 31.700 0.167 0.000 0.789 228 L N -1.377 119.967 121.223 0.201 0.000 2.562 228 L HA 0.488 4.802 4.340 -0.044 0.000 0.266 228 L C -1.504 175.471 176.870 0.174 0.000 0.949 228 L CA -1.209 53.709 54.840 0.130 0.000 0.879 228 L CB 0.983 43.103 42.059 0.101 0.000 1.278 228 L HN -0.148 nan 8.230 nan 0.000 0.404 229 F N 2.420 122.397 119.950 0.044 0.000 2.576 229 F HA 1.028 5.527 4.527 -0.046 0.000 0.313 229 F C 0.037 175.811 175.800 -0.043 0.000 1.078 229 F CA -0.506 57.481 58.000 -0.023 0.000 0.921 229 F CB 1.621 40.557 39.000 -0.106 0.000 1.232 229 F HN 0.615 nan 8.300 nan 0.000 0.459 230 G N 0.271 109.121 108.800 0.083 0.000 2.685 230 G HA2 0.622 4.556 3.960 -0.044 0.000 0.298 230 G HA3 0.622 4.556 3.960 -0.044 0.000 0.298 230 G C -1.719 173.321 174.900 0.234 0.000 1.277 230 G CA -1.111 44.004 45.100 0.025 0.000 0.986 230 G HN 0.759 nan 8.290 nan 0.000 0.487 231 T N 0.939 115.655 114.554 0.271 0.000 2.824 231 T HA 0.407 4.731 4.350 -0.044 0.000 0.282 231 T C 0.156 174.981 174.700 0.207 0.000 0.993 231 T CA -0.335 61.846 62.100 0.136 0.000 0.967 231 T CB 1.312 70.216 68.868 0.061 0.000 0.960 231 T HN 0.337 nan 8.240 nan 0.000 0.441 232 L N 3.465 124.724 121.223 0.060 0.000 2.534 232 L HA 0.160 4.474 4.340 -0.044 0.000 0.271 232 L C 0.925 177.921 176.870 0.209 0.000 1.178 232 L CA -0.348 54.532 54.840 0.065 0.000 0.907 232 L CB -0.148 41.895 42.059 -0.027 0.000 1.164 232 L HN 0.718 nan 8.230 nan 0.000 0.482 233 H N 6.405 125.587 119.070 0.186 0.000 2.964 233 H HA 0.021 4.552 4.556 -0.042 0.000 0.328 233 H C -1.385 174.126 175.328 0.305 0.000 1.030 233 H CA -1.042 55.166 56.048 0.267 0.000 1.445 233 H CB 1.089 31.113 29.762 0.437 0.000 1.449 233 H HN 0.366 nan 8.280 nan 0.000 0.581 234 P HA -0.081 nan 4.420 nan 0.000 0.226 234 P C 1.089 178.554 177.300 0.275 0.000 1.153 234 P CA 1.393 64.653 63.100 0.265 0.000 0.777 234 P CB 0.189 31.737 31.700 -0.253 0.000 0.794 235 G N -1.971 107.032 108.800 0.337 0.000 2.813 235 G HA2 -0.030 3.903 3.960 -0.044 0.000 0.209 235 G HA3 -0.030 3.903 3.960 -0.044 0.000 0.209 235 G C 0.634 175.120 174.900 -0.689 0.000 1.150 235 G CA 0.076 45.009 45.100 -0.277 0.000 0.785 235 G HN 0.219 nan 8.290 nan 0.000 0.535 236 F N -1.271 118.737 119.950 0.097 0.000 2.856 236 F HA 0.185 4.681 4.527 -0.051 0.000 0.338 236 F C 1.666 177.553 175.800 0.147 0.000 1.100 236 F CA -1.161 56.853 58.000 0.022 0.000 1.150 236 F CB 0.037 38.945 39.000 -0.153 0.000 1.101 236 F HN 0.213 nan 8.300 nan 0.000 0.548 237 Y N -0.708 119.786 120.300 0.324 0.000 2.333 237 Y HA 0.147 4.723 4.550 0.042 0.000 0.290 237 Y C 1.841 177.948 175.900 0.346 0.000 1.144 237 Y CA 1.280 59.582 58.100 0.337 0.000 1.228 237 Y CB -1.059 37.590 38.460 0.315 0.000 0.985 237 Y HN -0.013 nan 8.280 nan 0.000 0.542 238 G N -0.019 108.590 108.800 -0.317 0.000 3.233 238 G HA2 0.183 4.117 3.960 -0.044 0.000 0.234 238 G HA3 0.183 4.117 3.960 -0.044 0.000 0.234 238 G C -0.155 174.749 174.900 0.006 0.000 1.137 238 G CA -0.159 44.863 45.100 -0.130 0.000 0.763 238 G HN 0.268 nan 8.290 nan 0.000 0.549 239 S N 0.236 116.015 115.700 0.132 0.000 2.610 239 S HA 0.503 4.947 4.470 -0.044 0.000 0.273 239 S C 0.488 175.115 174.600 0.044 0.000 1.274 239 S CA -0.409 57.876 58.200 0.140 0.000 1.023 239 S CB 1.588 64.983 63.200 0.324 0.000 0.962 239 S HN 0.185 nan 8.310 nan 0.000 0.523 240 S N 1.156 116.785 115.700 -0.118 0.000 2.585 240 S HA 0.078 4.522 4.470 -0.044 0.000 0.273 240 S C 1.679 175.845 174.600 -0.724 0.000 1.339 240 S CA -0.663 57.365 58.200 -0.287 0.000 1.028 240 S CB 0.548 63.638 63.200 -0.182 0.000 0.906 240 S HN 0.748 nan 8.310 nan 0.000 0.528 241 R N 2.135 122.098 120.500 -0.896 0.000 2.127 241 R HA -0.123 4.190 4.340 -0.044 0.000 0.238 241 R C 1.353 177.205 176.300 -0.746 0.000 1.134 241 R CA 1.542 56.827 56.100 -1.358 0.000 0.975 241 R CB -0.501 29.436 30.300 -0.604 0.000 0.865 241 R HN 0.643 nan 8.270 nan 0.000 0.447 242 E N 1.630 121.592 120.200 -0.396 0.000 2.204 242 E HA -0.146 4.178 4.350 -0.044 0.000 0.195 242 E C 1.843 178.335 176.600 -0.181 0.000 0.990 242 E CA 1.379 57.654 56.400 -0.207 0.000 0.821 242 E CB -0.238 29.389 29.700 -0.123 0.000 0.750 242 E HN 0.540 nan 8.360 nan 0.000 0.477 243 A N 1.262 123.951 122.820 -0.219 0.000 2.123 243 A HA 0.102 4.396 4.320 -0.044 0.000 0.214 243 A C 1.000 178.557 177.584 -0.045 0.000 1.152 243 A CA -0.362 51.628 52.037 -0.078 0.000 0.728 243 A CB -0.616 18.382 19.000 -0.003 0.000 0.814 243 A HN 0.173 nan 8.150 nan 0.000 0.464 244 F N 1.258 120.977 119.950 -0.386 0.000 2.607 244 F HA 0.016 4.506 4.527 -0.062 0.000 0.374 244 F C 1.536 176.823 175.800 -0.854 0.000 1.104 244 F CA 0.391 57.842 58.000 -0.915 0.000 1.296 244 F CB 0.648 38.957 39.000 -1.151 0.000 1.085 244 F HN 0.178 nan 8.300 nan 0.000 0.584 245 T N 1.210 115.135 114.554 -1.047 0.000 3.467 245 T HA 0.171 4.495 4.350 -0.044 0.000 0.232 245 T C -0.075 174.635 174.700 0.016 0.000 0.876 245 T CA -0.373 61.482 62.100 -0.408 0.000 0.939 245 T CB -1.186 67.516 68.868 -0.276 0.000 1.165 245 T HN 0.353 nan 8.240 nan 0.000 0.615 246 Y N 0.981 121.346 120.300 0.109 0.000 2.511 246 Y HA 0.156 4.690 4.550 -0.027 0.000 0.347 246 Y C 1.194 177.172 175.900 0.130 0.000 1.257 246 Y CA -1.152 57.070 58.100 0.202 0.000 1.469 246 Y CB 0.433 38.978 38.460 0.142 0.000 1.353 246 Y HN 0.254 nan 8.280 nan 0.000 0.617 247 E N 1.691 122.051 120.200 0.266 0.000 2.351 247 E HA -0.011 4.313 4.350 -0.044 0.000 0.266 247 E C -0.022 176.708 176.600 0.218 0.000 1.031 247 E CA 0.059 56.550 56.400 0.153 0.000 0.911 247 E CB 0.496 30.228 29.700 0.052 0.000 0.986 247 E HN 0.388 nan 8.360 nan 0.000 0.446 248 R N 3.787 124.417 120.500 0.217 0.000 2.397 248 R HA 0.189 4.503 4.340 -0.044 0.000 0.241 248 R C -0.061 176.415 176.300 0.293 0.000 0.914 248 R CA -0.039 56.245 56.100 0.307 0.000 1.071 248 R CB 0.134 30.548 30.300 0.190 0.000 1.116 248 R HN 0.387 nan 8.270 nan 0.000 0.524 249 R N 1.625 122.207 120.500 0.137 0.000 2.234 249 R HA 0.165 4.479 4.340 -0.044 0.000 0.324 249 R C -1.722 174.412 176.300 -0.277 0.000 1.054 249 R CA -1.631 54.433 56.100 -0.059 0.000 0.912 249 R CB 0.768 31.044 30.300 -0.039 0.000 1.030 249 R HN -0.180 nan 8.270 nan 0.000 0.455 250 P HA -0.143 nan 4.420 nan 0.000 0.223 250 P C 0.400 177.489 177.300 -0.352 0.000 1.144 250 P CA 0.965 63.477 63.100 -0.981 0.000 0.783 250 P CB 0.368 31.575 31.700 -0.822 0.000 0.771 251 Q N -1.161 118.517 119.800 -0.204 0.000 2.369 251 Q HA 0.029 4.342 4.340 -0.044 0.000 0.206 251 Q C 0.960 176.938 176.000 -0.037 0.000 0.963 251 Q CA 0.535 56.281 55.803 -0.096 0.000 0.894 251 Q CB -0.443 28.254 28.738 -0.069 0.000 0.965 251 Q HN 0.105 nan 8.270 nan 0.000 0.475 252 S N -0.241 115.449 115.700 -0.017 0.000 2.554 252 S HA 0.088 4.532 4.470 -0.044 0.000 0.278 252 S C 0.831 175.476 174.600 0.074 0.000 1.242 252 S CA -0.668 57.556 58.200 0.039 0.000 1.051 252 S CB 0.824 64.045 63.200 0.035 0.000 0.986 252 S HN 0.078 nan 8.310 nan 0.000 0.502 253 Q N 2.905 122.764 119.800 0.099 0.000 2.291 253 Q HA -0.046 4.268 4.340 -0.044 0.000 0.206 253 Q C 1.930 177.977 176.000 0.078 0.000 0.976 253 Q CA 1.480 57.352 55.803 0.114 0.000 0.875 253 Q CB -0.703 28.130 28.738 0.158 0.000 0.927 253 Q HN 0.807 nan 8.270 nan 0.000 0.450 254 A N -0.138 122.654 122.820 -0.045 0.000 2.238 254 A HA -0.058 4.235 4.320 -0.044 0.000 0.208 254 A C 0.440 177.992 177.584 -0.053 0.000 1.177 254 A CA -0.396 51.526 52.037 -0.190 0.000 0.804 254 A CB -0.568 18.087 19.000 -0.575 0.000 0.823 254 A HN 0.294 nan 8.150 nan 0.000 0.482 255 Y N 0.778 121.026 120.300 -0.087 0.000 2.717 255 Y HA 0.308 4.833 4.550 -0.042 0.000 0.330 255 Y C -0.338 175.514 175.900 -0.079 0.000 1.217 255 Y CA -0.197 57.868 58.100 -0.057 0.000 1.506 255 Y CB -0.059 38.380 38.460 -0.034 0.000 1.268 255 Y HN 0.202 nan 8.280 nan 0.000 0.561 256 I N 9.471 129.671 120.570 -0.616 0.000 2.478 256 I HA 0.309 4.453 4.170 -0.044 0.000 0.287 256 I C -2.353 173.337 176.117 -0.712 0.000 1.042 256 I CA -2.287 58.594 61.300 -0.697 0.000 1.067 256 I CB 1.958 39.598 38.000 -0.599 0.000 1.233 256 I HN 0.521 nan 8.210 nan 0.000 0.431 257 P HA 0.065 nan 4.420 nan 0.000 0.269 257 P C 0.387 177.636 177.300 -0.085 0.000 1.217 257 P CA -0.374 62.532 63.100 -0.324 0.000 0.783 257 P CB 0.683 32.269 31.700 -0.191 0.000 0.898 258 K N 1.386 121.786 120.400 0.001 0.000 2.280 258 K HA -0.129 4.165 4.320 -0.044 0.000 0.202 258 K C 0.737 177.332 176.600 -0.008 0.000 1.047 258 K CA 1.508 57.804 56.287 0.015 0.000 0.942 258 K CB -0.564 31.945 32.500 0.016 0.000 0.739 258 K HN 0.605 nan 8.250 nan 0.000 0.457 259 D N -0.173 120.218 120.400 -0.016 0.000 2.342 259 D HA 0.029 4.643 4.640 -0.044 0.000 0.221 259 D C -0.008 176.280 176.300 -0.020 0.000 1.101 259 D CA -0.027 53.960 54.000 -0.022 0.000 0.837 259 D CB 0.038 40.827 40.800 -0.018 0.000 0.938 259 D HN 0.090 nan 8.370 nan 0.000 0.508 260 E N -0.344 119.847 120.200 -0.014 0.000 2.263 260 E HA 0.656 4.980 4.350 -0.044 0.000 0.264 260 E C -0.269 176.392 176.600 0.102 0.000 0.923 260 E CA -1.185 55.208 56.400 -0.011 0.000 0.802 260 E CB 2.115 31.760 29.700 -0.092 0.000 1.228 260 E HN 0.188 nan 8.360 nan 0.000 0.417 261 G N 1.549 110.413 108.800 0.108 0.000 2.764 261 G HA2 -0.088 3.846 3.960 -0.044 0.000 0.678 261 G HA3 -0.088 3.846 3.960 -0.044 0.000 0.678 261 G C -0.563 174.476 174.900 0.232 0.000 1.341 261 G CA -0.702 44.578 45.100 0.301 0.000 0.836 261 G HN 0.515 nan 8.290 nan 0.000 0.632 262 D N 0.174 120.683 120.400 0.183 0.000 2.414 262 D HA 0.250 4.864 4.640 -0.044 0.000 0.237 262 D C 0.681 176.764 176.300 -0.363 0.000 0.975 262 D CA 1.312 55.238 54.000 -0.122 0.000 0.917 262 D CB 0.338 41.145 40.800 0.010 0.000 1.061 262 D HN 0.339 nan 8.370 nan 0.000 0.480 263 F N -1.254 118.817 119.950 0.203 0.000 2.643 263 F HA 0.314 4.806 4.527 -0.057 0.000 0.314 263 F C -0.925 174.456 175.800 -0.699 0.000 1.096 263 F CA -1.363 56.496 58.000 -0.234 0.000 0.953 263 F CB 1.738 40.421 39.000 -0.528 0.000 1.345 263 F HN -0.294 nan 8.300 nan 0.000 0.468 264 Y N 2.100 121.767 120.300 -1.055 0.000 2.385 264 Y HA 0.454 4.982 4.550 -0.037 0.000 0.341 264 Y C -1.190 174.493 175.900 -0.362 0.000 0.965 264 Y CA -1.034 56.531 58.100 -0.891 0.000 1.180 264 Y CB 0.128 37.748 38.460 -1.400 0.000 1.139 264 Y HN 0.368 nan 8.280 nan 0.000 0.502 265 Y N 5.654 125.747 120.300 -0.345 0.000 2.320 265 Y HA 0.317 4.848 4.550 -0.031 0.000 0.324 265 Y C 0.352 176.149 175.900 -0.172 0.000 1.190 265 Y CA -0.780 57.240 58.100 -0.132 0.000 1.215 265 Y CB 1.067 39.494 38.460 -0.056 0.000 1.221 265 Y HN 0.549 nan 8.280 nan 0.000 0.486 266 M N 1.690 121.417 119.600 0.211 0.000 2.233 266 M HA 0.341 4.795 4.480 -0.044 0.000 0.355 266 M C 1.200 177.623 176.300 0.205 0.000 1.191 266 M CA 0.096 55.512 55.300 0.193 0.000 1.101 266 M CB 1.090 33.731 32.600 0.068 0.000 1.592 266 M HN 0.949 nan 8.290 nan 0.000 0.461 267 G N 2.316 111.223 108.800 0.178 0.000 2.535 267 G HA2 -0.075 3.859 3.960 -0.044 0.000 0.218 267 G HA3 -0.075 3.859 3.960 -0.044 0.000 0.218 267 G C 0.946 176.036 174.900 0.318 0.000 1.122 267 G CA 0.783 46.019 45.100 0.226 0.000 0.769 267 G HN 0.854 nan 8.290 nan 0.000 0.549 268 A N -0.670 122.300 122.820 0.249 0.000 2.238 268 A HA 0.545 4.839 4.320 -0.044 0.000 0.208 268 A C 0.295 178.091 177.584 0.353 0.000 1.177 268 A CA -0.069 52.100 52.037 0.220 0.000 0.804 268 A CB -0.141 18.924 19.000 0.107 0.000 0.823 268 A HN 0.431 nan 8.150 nan 0.000 0.482 269 F N 0.411 120.508 119.950 0.244 0.000 3.395 269 F HA 0.441 4.942 4.527 -0.043 0.000 0.382 269 F C -1.401 174.561 175.800 0.270 0.000 1.264 269 F CA -1.504 56.638 58.000 0.237 0.000 1.277 269 F CB 0.753 39.959 39.000 0.343 0.000 1.780 269 F HN 0.182 nan 8.300 nan 0.000 0.691 270 F N 2.994 123.140 119.950 0.326 0.000 2.664 270 F HA 1.044 5.544 4.527 -0.045 0.000 0.317 270 F C -0.353 175.091 175.800 -0.594 0.000 1.108 270 F CA -0.656 57.203 58.000 -0.235 0.000 0.957 270 F CB 1.646 40.511 39.000 -0.225 0.000 1.365 270 F HN 0.508 nan 8.300 nan 0.000 0.475 271 G N -0.976 107.148 108.800 -1.127 0.000 2.335 271 G HA2 0.663 4.596 3.960 -0.044 0.000 0.291 271 G HA3 0.663 4.596 3.960 -0.044 0.000 0.291 271 G C -0.826 173.714 174.900 -0.600 0.000 1.261 271 G CA 0.073 44.682 45.100 -0.819 0.000 0.871 271 G HN 2.136 nan 8.290 nan 0.000 0.491 272 G N -1.321 107.458 108.800 -0.035 0.000 2.350 272 G HA2 0.588 4.522 3.960 -0.044 0.000 0.276 272 G HA3 0.588 4.522 3.960 -0.044 0.000 0.276 272 G C 0.112 175.203 174.900 0.317 0.000 1.313 272 G CA 0.769 46.002 45.100 0.221 0.000 0.903 272 G HN 2.195 nan 8.290 nan 0.000 0.490 273 S N -0.603 115.219 115.700 0.204 0.000 2.584 273 S HA 0.384 4.828 4.470 -0.044 0.000 0.270 273 S C 1.655 176.230 174.600 -0.042 0.000 1.346 273 S CA 0.268 58.431 58.200 -0.061 0.000 1.018 273 S CB 1.464 64.601 63.200 -0.105 0.000 0.899 273 S HN 1.440 nan 8.310 nan 0.000 0.542 274 V N 1.906 121.767 119.914 -0.088 0.000 2.282 274 V HA -0.250 3.844 4.120 -0.044 0.000 0.249 274 V C 2.937 179.023 176.094 -0.013 0.000 1.057 274 V CA 2.458 64.735 62.300 -0.039 0.000 1.032 274 V CB -1.312 30.508 31.823 -0.004 0.000 0.645 274 V HN 1.026 nan 8.190 nan 0.000 0.447 275 Q N -0.497 119.293 119.800 -0.017 0.000 2.096 275 Q HA -0.243 4.071 4.340 -0.044 0.000 0.204 275 Q C 2.275 178.274 176.000 -0.001 0.000 0.982 275 Q CA 1.811 57.612 55.803 -0.003 0.000 0.850 275 Q CB -0.047 28.690 28.738 -0.002 0.000 0.901 275 Q HN 0.610 nan 8.270 nan 0.000 0.422 276 E N -0.371 119.831 120.200 0.004 0.000 2.152 276 E HA -0.095 4.229 4.350 -0.044 0.000 0.192 276 E C 2.108 178.691 176.600 -0.029 0.000 0.983 276 E CA 0.780 57.187 56.400 0.010 0.000 0.818 276 E CB 0.038 29.766 29.700 0.046 0.000 0.758 276 E HN 0.246 nan 8.360 nan 0.000 0.467 277 V N 1.594 121.493 119.914 -0.025 0.000 2.453 277 V HA -0.225 3.869 4.120 -0.044 0.000 0.247 277 V C 2.337 178.401 176.094 -0.050 0.000 1.048 277 V CA 1.523 63.804 62.300 -0.032 0.000 1.049 277 V CB -0.414 31.393 31.823 -0.026 0.000 0.672 277 V HN 0.244 nan 8.190 nan 0.000 0.457 278 Q N -0.440 119.344 119.800 -0.026 0.000 2.167 278 Q HA -0.156 4.158 4.340 -0.044 0.000 0.202 278 Q C 2.456 178.416 176.000 -0.067 0.000 0.970 278 Q CA 1.138 56.931 55.803 -0.017 0.000 0.855 278 Q CB -0.169 28.587 28.738 0.031 0.000 0.911 278 Q HN 0.579 nan 8.270 nan 0.000 0.438 279 R N 0.562 121.014 120.500 -0.080 0.000 2.081 279 R HA -0.114 4.200 4.340 -0.044 0.000 0.235 279 R C 2.371 178.491 176.300 -0.299 0.000 1.131 279 R CA 1.073 57.108 56.100 -0.107 0.000 0.960 279 R CB -0.332 29.947 30.300 -0.034 0.000 0.856 279 R HN 0.242 nan 8.270 nan 0.000 0.436 280 L N 0.745 121.679 121.223 -0.482 0.000 2.027 280 L HA -0.159 4.155 4.340 -0.044 0.000 0.206 280 L C 2.362 178.848 176.870 -0.641 0.000 1.074 280 L CA 1.995 56.207 54.840 -1.046 0.000 0.745 280 L CB -0.451 41.090 42.059 -0.863 0.000 0.898 280 L HN 0.320 nan 8.230 nan 0.000 0.433 281 T N -2.913 111.448 114.554 -0.322 0.000 2.857 281 T HA -0.217 4.107 4.350 -0.044 0.000 0.266 281 T C 2.028 176.650 174.700 -0.129 0.000 1.048 281 T CA 1.095 63.082 62.100 -0.188 0.000 1.139 281 T CB -0.452 68.379 68.868 -0.062 0.000 0.874 281 T HN 0.367 nan 8.240 nan 0.000 0.455 282 R N 1.411 121.847 120.500 -0.108 0.000 2.073 282 R HA 0.024 4.338 4.340 -0.044 0.000 0.234 282 R C 2.714 178.982 176.300 -0.054 0.000 1.134 282 R CA 1.450 57.528 56.100 -0.037 0.000 0.952 282 R CB -0.783 29.500 30.300 -0.029 0.000 0.850 282 R HN 0.480 nan 8.270 nan 0.000 0.433 283 A N 0.361 123.106 122.820 -0.124 0.000 1.902 283 A HA -0.167 4.126 4.320 -0.044 0.000 0.217 283 A C 2.488 180.025 177.584 -0.080 0.000 1.181 283 A CA 1.548 53.543 52.037 -0.070 0.000 0.623 283 A CB -0.875 18.125 19.000 0.000 0.000 0.818 283 A HN 0.593 nan 8.150 nan 0.000 0.443 284 C N -1.716 117.490 119.300 -0.157 0.000 2.446 284 C HA -0.052 4.382 4.460 -0.044 0.000 0.277 284 C C 2.646 177.532 174.990 -0.173 0.000 1.275 284 C CA 1.235 60.167 59.018 -0.144 0.000 1.727 284 C CB -1.444 26.189 27.740 -0.177 0.000 2.010 284 C HN 0.839 nan 8.230 nan 0.000 0.486 285 H N 1.018 119.967 119.070 -0.202 0.000 2.321 285 H HA -0.117 4.412 4.556 -0.044 0.000 0.300 285 H C 2.216 177.441 175.328 -0.171 0.000 1.087 285 H CA 1.916 57.850 56.048 -0.189 0.000 1.319 285 H CB -0.385 29.292 29.762 -0.142 0.000 1.379 285 H HN 0.513 nan 8.280 nan 0.000 0.501 286 Q N -0.343 119.290 119.800 -0.278 0.000 2.084 286 Q HA -0.118 4.195 4.340 -0.044 0.000 0.202 286 Q C 2.532 178.396 176.000 -0.226 0.000 0.978 286 Q CA 1.267 56.898 55.803 -0.287 0.000 0.844 286 Q CB -0.190 28.466 28.738 -0.137 0.000 0.898 286 Q HN 0.618 nan 8.270 nan 0.000 0.426 287 A N 0.723 123.444 122.820 -0.166 0.000 1.933 287 A HA -0.176 4.117 4.320 -0.044 0.000 0.218 287 A C 2.037 179.497 177.584 -0.206 0.000 1.175 287 A CA 1.328 53.304 52.037 -0.101 0.000 0.628 287 A CB -0.453 18.575 19.000 0.046 0.000 0.814 287 A HN 0.290 nan 8.150 nan 0.000 0.444 288 M N -1.308 118.028 119.600 -0.440 0.000 2.175 288 M HA -0.101 4.353 4.480 -0.044 0.000 0.264 288 M C 2.335 178.493 176.300 -0.237 0.000 1.063 288 M CA 1.464 56.517 55.300 -0.413 0.000 1.119 288 M CB -0.390 31.964 32.600 -0.410 0.000 1.377 288 M HN 0.419 nan 8.290 nan 0.000 0.415 289 M N -0.642 118.781 119.600 -0.295 0.000 2.175 289 M HA -0.163 4.291 4.480 -0.044 0.000 0.264 289 M C 2.141 178.345 176.300 -0.160 0.000 1.063 289 M CA 1.170 56.317 55.300 -0.255 0.000 1.119 289 M CB -0.402 31.989 32.600 -0.347 0.000 1.377 289 M HN 0.115 nan 8.290 nan 0.000 0.415 290 V N 0.498 120.335 119.914 -0.130 0.000 2.295 290 V HA -0.289 3.805 4.120 -0.044 0.000 0.246 290 V C 1.743 177.813 176.094 -0.040 0.000 1.049 290 V CA 2.026 64.284 62.300 -0.070 0.000 1.024 290 V CB -0.745 31.053 31.823 -0.042 0.000 0.648 290 V HN 0.380 nan 8.190 nan 0.000 0.447 291 D N -0.379 120.014 120.400 -0.012 0.000 2.116 291 D HA -0.197 4.417 4.640 -0.044 0.000 0.193 291 D C 2.387 178.682 176.300 -0.008 0.000 0.998 291 D CA 1.389 55.405 54.000 0.027 0.000 0.836 291 D CB -0.267 40.598 40.800 0.109 0.000 0.951 291 D HN 0.511 nan 8.370 nan 0.000 0.449 292 Q N -0.062 119.705 119.800 -0.054 0.000 2.061 292 Q HA -0.124 4.190 4.340 -0.044 0.000 0.204 292 Q C 2.235 178.190 176.000 -0.075 0.000 0.984 292 Q CA 1.442 57.191 55.803 -0.089 0.000 0.846 292 Q CB -0.200 28.442 28.738 -0.160 0.000 0.902 292 Q HN 0.259 nan 8.270 nan 0.000 0.421 293 A N 1.359 124.135 122.820 -0.074 0.000 1.978 293 A HA -0.193 4.101 4.320 -0.044 0.000 0.220 293 A C 1.377 178.939 177.584 -0.037 0.000 1.170 293 A CA 1.608 53.610 52.037 -0.059 0.000 0.636 293 A CB -0.544 18.420 19.000 -0.060 0.000 0.810 293 A HN 0.433 nan 8.150 nan 0.000 0.448 294 N N -0.936 117.748 118.700 -0.027 0.000 2.322 294 N HA 0.301 5.015 4.740 -0.044 0.000 0.194 294 N C 0.728 176.236 175.510 -0.003 0.000 1.126 294 N CA 0.272 53.313 53.050 -0.014 0.000 0.845 294 N CB 0.168 38.650 38.487 -0.009 0.000 0.976 294 N HN 0.562 nan 8.380 nan 0.000 0.475 295 G N 1.879 110.678 108.800 -0.001 0.000 2.295 295 G HA2 -0.278 3.656 3.960 -0.044 0.000 0.287 295 G HA3 -0.278 3.656 3.960 -0.044 0.000 0.287 295 G C -0.225 174.701 174.900 0.044 0.000 1.055 295 G CA 0.236 45.348 45.100 0.021 0.000 0.922 295 G HN 0.415 nan 8.290 nan 0.000 0.503 296 I N -1.092 119.509 120.570 0.051 0.000 2.686 296 I HA 0.712 4.856 4.170 -0.044 0.000 0.295 296 I C -1.028 175.157 176.117 0.114 0.000 1.114 296 I CA -1.334 60.007 61.300 0.070 0.000 1.038 296 I CB 2.062 40.086 38.000 0.040 0.000 1.238 296 I HN 0.078 nan 8.210 nan 0.000 0.420 297 E N 5.833 126.119 120.200 0.144 0.000 2.191 297 E HA 0.653 4.976 4.350 -0.044 0.000 0.263 297 E C -0.804 175.858 176.600 0.103 0.000 0.881 297 E CA -0.547 55.977 56.400 0.208 0.000 0.757 297 E CB 1.855 31.774 29.700 0.366 0.000 1.147 297 E HN 0.686 nan 8.360 nan 0.000 0.414 298 A N 3.681 126.569 122.820 0.114 0.000 2.520 298 A HA 0.053 4.347 4.320 -0.044 0.000 0.235 298 A C 1.386 178.850 177.584 -0.200 0.000 1.065 298 A CA 0.318 52.342 52.037 -0.022 0.000 0.764 298 A CB 0.558 19.521 19.000 -0.062 0.000 1.002 298 A HN 0.822 nan 8.150 nan 0.000 0.502 299 V N 1.522 121.292 119.914 -0.240 0.000 2.380 299 V HA -0.191 3.902 4.120 -0.044 0.000 0.251 299 V C 1.018 176.549 176.094 -0.939 0.000 1.063 299 V CA 2.045 64.046 62.300 -0.499 0.000 1.055 299 V CB -0.384 31.233 31.823 -0.342 0.000 0.657 299 V HN 0.853 nan 8.190 nan 0.000 0.455 300 W N -0.176 120.957 121.300 -0.278 0.000 2.357 300 W HA 0.427 5.062 4.660 -0.040 0.000 0.386 300 W C 0.927 177.379 176.519 -0.111 0.000 0.889 300 W CA -0.156 57.048 57.345 -0.235 0.000 2.425 300 W CB 0.094 29.590 29.460 0.061 0.000 1.244 300 W HN 0.409 nan 8.180 nan 0.000 0.646 301 H N -0.484 118.735 119.070 0.249 0.000 1.452 301 H HA -0.285 4.245 4.556 -0.043 0.000 0.090 301 H C 1.437 176.940 175.328 0.291 0.000 0.731 301 H CA 1.520 57.716 56.048 0.245 0.000 1.901 301 H CB -1.659 28.232 29.762 0.215 0.000 2.257 301 H HN 0.239 nan 8.280 nan 0.000 0.961 302 D N 1.302 121.917 120.400 0.358 0.000 2.310 302 D HA -0.090 4.524 4.640 -0.044 0.000 0.212 302 D C 1.608 178.016 176.300 0.179 0.000 0.965 302 D CA 1.646 55.788 54.000 0.237 0.000 0.879 302 D CB -0.533 40.314 40.800 0.080 0.000 0.921 302 D HN 0.682 nan 8.370 nan 0.000 0.510 303 E N 0.421 120.747 120.200 0.211 0.000 2.110 303 E HA -0.163 4.161 4.350 -0.044 0.000 0.193 303 E C 1.564 178.227 176.600 0.105 0.000 0.988 303 E CA 1.167 57.652 56.400 0.141 0.000 0.804 303 E CB 0.051 29.875 29.700 0.208 0.000 0.745 303 E HN 0.179 nan 8.360 nan 0.000 0.458 304 S N -0.387 115.411 115.700 0.163 0.000 2.368 304 S HA -0.148 4.296 4.470 -0.044 0.000 0.224 304 S C 1.584 176.138 174.600 -0.077 0.000 1.029 304 S CA 1.349 59.588 58.200 0.066 0.000 0.988 304 S CB -0.358 62.842 63.200 0.000 0.000 0.838 304 S HN 0.461 nan 8.310 nan 0.000 0.462 305 H N 0.678 119.773 119.070 0.042 0.000 2.357 305 H HA 0.057 4.588 4.556 -0.042 0.000 0.301 305 H C 2.072 177.381 175.328 -0.033 0.000 1.082 305 H CA 1.215 57.266 56.048 0.005 0.000 1.342 305 H CB -0.295 29.463 29.762 -0.007 0.000 1.389 305 H HN 0.177 nan 8.280 nan 0.000 0.511 306 L N 0.737 121.967 121.223 0.011 0.000 2.042 306 L HA -0.195 4.119 4.340 -0.044 0.000 0.210 306 L C 1.748 178.589 176.870 -0.047 0.000 1.076 306 L CA 1.690 56.452 54.840 -0.131 0.000 0.749 306 L CB -0.541 41.361 42.059 -0.262 0.000 0.893 306 L HN 0.270 nan 8.230 nan 0.000 0.432 307 N N -0.157 118.532 118.700 -0.019 0.000 2.120 307 N HA -0.235 4.479 4.740 -0.044 0.000 0.188 307 N C 1.868 177.353 175.510 -0.042 0.000 1.024 307 N CA 1.465 54.533 53.050 0.029 0.000 0.852 307 N CB -0.114 38.386 38.487 0.023 0.000 1.003 307 N HN 0.285 nan 8.380 nan 0.000 0.424 308 K N 0.863 121.219 120.400 -0.074 0.000 2.026 308 K HA -0.152 4.142 4.320 -0.044 0.000 0.208 308 K C 2.012 178.611 176.600 -0.002 0.000 1.048 308 K CA 1.105 57.339 56.287 -0.090 0.000 0.929 308 K CB -0.800 31.663 32.500 -0.062 0.000 0.713 308 K HN 0.185 nan 8.250 nan 0.000 0.439 309 Y N 0.608 120.882 120.300 -0.043 0.000 2.145 309 Y HA -0.114 4.409 4.550 -0.045 0.000 0.286 309 Y C 1.579 177.497 175.900 0.030 0.000 1.145 309 Y CA 1.868 59.977 58.100 0.015 0.000 1.148 309 Y CB -0.014 38.386 38.460 -0.100 0.000 0.981 309 Y HN 0.020 nan 8.280 nan 0.000 0.507 310 L N -0.531 120.725 121.223 0.054 0.000 2.376 310 L HA -0.124 4.190 4.340 -0.044 0.000 0.219 310 L C 2.158 178.988 176.870 -0.067 0.000 1.133 310 L CA 0.351 55.147 54.840 -0.074 0.000 0.816 310 L CB -0.417 41.441 42.059 -0.335 0.000 0.933 310 L HN 0.323 nan 8.230 nan 0.000 0.449 311 L N -0.209 120.981 121.223 -0.055 0.000 2.056 311 L HA -0.102 4.212 4.340 -0.044 0.000 0.207 311 L C 2.545 179.262 176.870 -0.256 0.000 1.078 311 L CA 1.694 56.460 54.840 -0.123 0.000 0.749 311 L CB -0.373 41.590 42.059 -0.160 0.000 0.901 311 L HN 0.084 nan 8.230 nan 0.000 0.433 312 R N -1.003 119.314 120.500 -0.305 0.000 2.254 312 R HA 0.158 4.472 4.340 -0.044 0.000 0.195 312 R C -0.129 175.697 176.300 -0.790 0.000 0.957 312 R CA 0.293 56.099 56.100 -0.490 0.000 1.024 312 R CB -0.530 29.478 30.300 -0.488 0.000 0.952 312 R HN 0.503 nan 8.270 nan 0.000 0.484 313 H N 0.514 119.292 119.070 -0.487 0.000 2.953 313 H HA 0.261 4.790 4.556 -0.044 0.000 0.290 313 H C -0.522 174.588 175.328 -0.362 0.000 1.113 313 H CA -0.697 55.074 56.048 -0.462 0.000 1.454 313 H CB 0.922 30.257 29.762 -0.711 0.000 1.525 313 H HN -0.381 nan 8.280 nan 0.000 0.505 314 K N 3.921 124.113 120.400 -0.347 0.000 2.412 314 K HA 0.125 4.419 4.320 -0.044 0.000 0.281 314 K C -2.316 174.204 176.600 -0.133 0.000 1.027 314 K CA -1.714 54.259 56.287 -0.523 0.000 0.989 314 K CB 0.351 32.093 32.500 -1.265 0.000 0.935 314 K HN 0.452 nan 8.250 nan 0.000 0.475 315 P HA 0.043 nan 4.420 nan 0.000 0.272 315 P C 0.474 178.014 177.300 0.399 0.000 1.223 315 P CA -0.119 63.107 63.100 0.210 0.000 0.784 315 P CB 0.459 32.265 31.700 0.176 0.000 0.923 316 T N -1.746 112.980 114.554 0.286 0.000 3.081 316 T HA 0.170 4.494 4.350 -0.044 0.000 0.255 316 T C 0.571 175.400 174.700 0.214 0.000 1.113 316 T CA 0.508 62.773 62.100 0.275 0.000 1.082 316 T CB 0.046 69.037 68.868 0.205 0.000 0.939 316 T HN 0.339 nan 8.240 nan 0.000 0.506 317 K N 0.255 120.774 120.400 0.198 0.000 2.508 317 K HA 0.679 4.973 4.320 -0.044 0.000 0.260 317 K C -1.869 174.797 176.600 0.110 0.000 0.949 317 K CA -0.884 55.456 56.287 0.089 0.000 0.834 317 K CB 3.207 35.681 32.500 -0.044 0.000 1.365 317 K HN -0.112 nan 8.250 nan 0.000 0.437 318 V N 3.104 123.018 119.914 -0.000 0.000 2.540 318 V HA 0.397 4.491 4.120 -0.044 0.000 0.302 318 V C -0.470 175.477 176.094 -0.245 0.000 1.035 318 V CA -0.950 61.332 62.300 -0.031 0.000 0.873 318 V CB 1.543 33.334 31.823 -0.053 0.000 0.992 318 V HN 0.552 nan 8.190 nan 0.000 0.428 319 L N 3.960 124.995 121.223 -0.313 0.000 2.326 319 L HA 0.473 4.787 4.340 -0.044 0.000 0.278 319 L C 0.971 177.588 176.870 -0.421 0.000 1.092 319 L CA -0.119 54.401 54.840 -0.533 0.000 0.810 319 L CB 1.590 43.160 42.059 -0.815 0.000 1.153 319 L HN 0.844 nan 8.230 nan 0.000 0.439 320 S N 2.471 117.835 115.700 -0.559 0.000 2.596 320 S HA 0.210 4.654 4.470 -0.044 0.000 0.260 320 S C -1.903 172.466 174.600 -0.385 0.000 1.336 320 S CA -1.017 56.665 58.200 -0.863 0.000 0.993 320 S CB 0.595 62.656 63.200 -1.898 0.000 0.923 320 S HN 0.465 nan 8.310 nan 0.000 0.567 321 P HA 0.025 nan 4.420 nan 0.000 0.239 321 P C 0.699 177.981 177.300 -0.030 0.000 1.184 321 P CA 0.692 63.764 63.100 -0.047 0.000 0.760 321 P CB -0.179 31.548 31.700 0.045 0.000 0.884 322 E N -1.234 118.835 120.200 -0.218 0.000 2.171 322 E HA -0.216 4.108 4.350 -0.044 0.000 0.197 322 E C 0.922 177.388 176.600 -0.223 0.000 0.997 322 E CA 1.217 57.450 56.400 -0.279 0.000 0.810 322 E CB -0.570 28.928 29.700 -0.336 0.000 0.738 322 E HN 0.454 nan 8.360 nan 0.000 0.467 323 Y N -0.772 119.526 120.300 -0.004 0.000 2.511 323 Y HA 0.203 4.725 4.550 -0.047 0.000 0.279 323 Y C 0.223 176.355 175.900 0.388 0.000 1.157 323 Y CA 0.045 58.244 58.100 0.165 0.000 1.300 323 Y CB 0.742 39.163 38.460 -0.067 0.000 1.052 323 Y HN -0.055 nan 8.280 nan 0.000 0.529 324 L N 0.131 121.563 121.223 0.347 0.000 2.620 324 L HA 0.257 4.571 4.340 -0.044 0.000 0.261 324 L C -1.526 175.460 176.870 0.194 0.000 0.978 324 L CA -0.815 54.183 54.840 0.264 0.000 0.897 324 L CB 0.868 43.088 42.059 0.268 0.000 1.207 324 L HN 0.132 nan 8.230 nan 0.000 0.425 325 W N 3.816 125.033 121.300 -0.138 0.000 2.962 325 W HA 0.498 5.123 4.660 -0.059 0.000 0.341 325 W C -1.302 175.113 176.519 -0.172 0.000 1.155 325 W CA -0.542 56.712 57.345 -0.151 0.000 1.165 325 W CB 2.396 31.742 29.460 -0.191 0.000 1.435 325 W HN 0.442 nan 8.180 nan 0.000 0.546 326 D N 3.020 122.918 120.400 -0.837 0.000 2.389 326 D HA 0.078 4.692 4.640 -0.044 0.000 0.256 326 D C 0.544 176.567 176.300 -0.461 0.000 1.239 326 D CA -0.105 53.594 54.000 -0.501 0.000 0.925 326 D CB 1.650 42.191 40.800 -0.431 0.000 1.145 326 D HN 0.523 nan 8.370 nan 0.000 0.542 327 Q N 2.464 122.215 119.800 -0.081 0.000 2.167 327 Q HA -0.171 4.143 4.340 -0.044 0.000 0.202 327 Q C 1.590 177.616 176.000 0.044 0.000 0.970 327 Q CA 1.182 57.057 55.803 0.119 0.000 0.855 327 Q CB 0.359 29.184 28.738 0.144 0.000 0.911 327 Q HN 0.608 nan 8.270 nan 0.000 0.438 328 Q N -0.359 119.427 119.800 -0.023 0.000 2.050 328 Q HA -0.180 4.134 4.340 -0.044 0.000 0.202 328 Q C 1.594 177.575 176.000 -0.032 0.000 0.980 328 Q CA 1.166 56.961 55.803 -0.014 0.000 0.840 328 Q CB 0.115 28.837 28.738 -0.028 0.000 0.898 328 Q HN 0.335 nan 8.270 nan 0.000 0.424 329 L N -0.422 120.743 121.223 -0.096 0.000 2.375 329 L HA 0.102 4.416 4.340 -0.044 0.000 0.215 329 L C 1.348 178.154 176.870 -0.106 0.000 1.108 329 L CA 1.166 55.941 54.840 -0.108 0.000 0.830 329 L CB 0.298 42.261 42.059 -0.159 0.000 0.959 329 L HN 0.277 nan 8.230 nan 0.000 0.457 330 L N -2.671 118.480 121.223 -0.120 0.000 3.174 330 L HA 0.442 4.756 4.340 -0.044 0.000 0.283 330 L C 1.193 178.233 176.870 0.282 0.000 1.187 330 L CA 0.265 55.085 54.840 -0.033 0.000 1.018 330 L CB 0.327 42.129 42.059 -0.430 0.000 1.433 330 L HN 0.242 nan 8.230 nan 0.000 0.593 331 G N 0.732 109.702 108.800 0.283 0.000 2.547 331 G HA2 -0.339 3.595 3.960 -0.044 0.000 0.271 331 G HA3 -0.339 3.595 3.960 -0.044 0.000 0.271 331 G C -1.074 174.166 174.900 0.567 0.000 1.209 331 G CA 0.194 45.513 45.100 0.365 0.000 0.959 331 G HN 0.172 nan 8.290 nan 0.000 0.563 332 W N 2.746 124.178 121.300 0.220 0.000 2.387 332 W HA 0.588 5.219 4.660 -0.050 0.000 0.285 332 W C -2.247 174.286 176.519 0.023 0.000 1.011 332 W CA -2.356 55.032 57.345 0.072 0.000 1.576 332 W CB -0.249 29.222 29.460 0.017 0.000 1.540 332 W HN 0.564 nan 8.180 nan 0.000 0.383 333 P HA 0.243 nan 4.420 nan 0.000 0.269 333 P C 0.835 178.230 177.300 0.158 0.000 1.215 333 P CA 0.246 63.485 63.100 0.232 0.000 0.780 333 P CB 0.925 32.781 31.700 0.259 0.000 0.898 334 A N 1.647 124.511 122.820 0.074 0.000 1.978 334 A HA -0.149 4.144 4.320 -0.044 0.000 0.220 334 A C 2.033 179.627 177.584 0.017 0.000 1.170 334 A CA 1.683 53.724 52.037 0.007 0.000 0.636 334 A CB -1.317 17.675 19.000 -0.014 0.000 0.810 334 A HN 0.452 nan 8.150 nan 0.000 0.448 335 V N -0.197 119.740 119.914 0.039 0.000 2.913 335 V HA 0.029 4.123 4.120 -0.044 0.000 0.260 335 V C 0.642 176.756 176.094 0.034 0.000 1.098 335 V CA 0.906 63.205 62.300 -0.002 0.000 1.121 335 V CB -0.407 31.429 31.823 0.022 0.000 0.714 335 V HN 0.447 nan 8.190 nan 0.000 0.487 336 L N 0.988 122.238 121.223 0.046 0.000 2.270 336 L HA 0.406 4.719 4.340 -0.044 0.000 0.286 336 L C 1.371 178.363 176.870 0.203 0.000 1.059 336 L CA -0.177 54.679 54.840 0.027 0.000 0.839 336 L CB 0.913 42.778 42.059 -0.323 0.000 1.221 336 L HN 0.142 nan 8.230 nan 0.000 0.431 337 R N 1.523 122.113 120.500 0.150 0.000 2.153 337 R HA 0.083 4.397 4.340 -0.044 0.000 0.218 337 R C 0.006 176.446 176.300 0.234 0.000 1.072 337 R CA 0.770 56.964 56.100 0.157 0.000 0.990 337 R CB 0.216 30.556 30.300 0.066 0.000 0.889 337 R HN 0.501 nan 8.270 nan 0.000 0.452 338 K N 0.668 121.142 120.400 0.124 0.000 2.469 338 K HA 0.414 4.707 4.320 -0.044 0.000 0.254 338 K C -1.157 175.292 176.600 -0.252 0.000 0.939 338 K CA -0.595 55.707 56.287 0.024 0.000 0.812 338 K CB 2.558 35.048 32.500 -0.017 0.000 1.301 338 K HN -0.117 nan 8.250 nan 0.000 0.433 339 L N 3.644 124.605 121.223 -0.435 0.000 2.295 339 L HA 0.439 4.753 4.340 -0.044 0.000 0.281 339 L C 0.928 177.611 176.870 -0.312 0.000 1.018 339 L CA -0.443 54.070 54.840 -0.545 0.000 0.841 339 L CB 1.149 42.694 42.059 -0.856 0.000 1.218 339 L HN 0.552 nan 8.230 nan 0.000 0.424 340 R N 2.577 122.937 120.500 -0.233 0.000 2.128 340 R HA 0.206 4.520 4.340 -0.044 0.000 0.211 340 R C -0.167 176.156 176.300 0.037 0.000 1.067 340 R CA 0.706 56.724 56.100 -0.138 0.000 1.010 340 R CB 0.602 30.742 30.300 -0.266 0.000 0.922 340 R HN 0.370 nan 8.270 nan 0.000 0.457 341 F N 1.797 121.646 119.950 -0.170 0.000 2.730 341 F HA 0.256 4.757 4.527 -0.044 0.000 0.335 341 F C -1.112 174.599 175.800 -0.149 0.000 1.212 341 F CA -0.738 57.105 58.000 -0.263 0.000 1.016 341 F CB 1.773 40.618 39.000 -0.259 0.000 1.290 341 F HN -0.129 nan 8.300 nan 0.000 0.495 342 T N 2.512 116.826 114.554 -0.399 0.000 2.906 342 T HA 0.807 5.131 4.350 -0.044 0.000 0.295 342 T C -0.287 174.189 174.700 -0.373 0.000 1.061 342 T CA -0.850 61.078 62.100 -0.287 0.000 1.000 342 T CB 1.736 70.526 68.868 -0.130 0.000 1.103 342 T HN 0.809 nan 8.240 nan 0.000 0.486 343 A N 1.882 124.523 122.820 -0.298 0.000 2.477 343 A HA 0.558 4.852 4.320 -0.044 0.000 0.246 343 A C 0.259 177.737 177.584 -0.177 0.000 1.078 343 A CA -0.520 51.354 52.037 -0.271 0.000 0.770 343 A CB -0.137 18.722 19.000 -0.235 0.000 1.011 343 A HN 0.893 nan 8.150 nan 0.000 0.494 344 V N 5.687 125.504 119.914 -0.161 0.000 2.383 344 V HA 0.241 4.334 4.120 -0.044 0.000 0.275 344 V C -1.554 174.528 176.094 -0.019 0.000 1.036 344 V CA -1.030 61.244 62.300 -0.043 0.000 0.889 344 V CB 0.635 32.497 31.823 0.065 0.000 0.985 344 V HN 0.921 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.114 63.100 0.023 0.000 0.800 345 P CB 0.000 31.714 31.700 0.024 0.000 0.726