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 1zi5_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVRXXXXX XXXXXXXXXX XXXXXERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYLGGFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.795 175.800 -0.008 0.000 0.967 62 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 62 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 63 M N 8.331 127.561 119.600 -0.616 0.000 2.149 63 M HA 0.640 5.120 4.480 -0.000 0.000 0.342 63 M C -1.234 174.615 176.300 -0.752 0.000 1.068 63 M CA -0.837 54.154 55.300 -0.515 0.000 0.991 63 M CB 0.941 33.365 32.600 -0.292 0.000 1.596 63 M HN 0.457 nan 8.290 nan 0.000 0.439 64 V N 2.438 122.040 119.914 -0.519 0.000 3.185 64 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 64 V C 0.429 176.398 176.094 -0.210 0.000 1.090 64 V CA -0.720 61.366 62.300 -0.357 0.000 1.107 64 V CB 0.853 32.596 31.823 -0.133 0.000 1.061 64 V HN 0.954 nan 8.190 nan 0.000 0.480 65 S N 2.002 117.628 115.700 -0.123 0.000 2.572 65 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 65 S C -0.152 174.422 174.600 -0.042 0.000 1.341 65 S CA -0.549 57.610 58.200 -0.068 0.000 1.043 65 S CB -0.306 62.878 63.200 -0.027 0.000 0.887 65 S HN 0.645 nan 8.310 nan 0.000 0.516 66 L N 5.508 126.715 121.223 -0.027 0.000 2.436 66 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 66 L C -1.381 175.497 176.870 0.013 0.000 1.168 66 L CA -1.643 53.194 54.840 -0.004 0.000 0.815 66 L CB 0.283 42.349 42.059 0.011 0.000 1.109 66 L HN 0.633 nan 8.230 nan 0.000 0.462 67 P HA 0.146 nan 4.420 nan 0.000 0.279 67 P C -1.045 176.279 177.300 0.041 0.000 1.276 67 P CA -0.881 62.235 63.100 0.027 0.000 0.801 67 P CB 0.662 32.377 31.700 0.025 0.000 1.127 68 R N 1.053 121.572 120.500 0.033 0.000 2.522 68 R HA 0.259 4.599 4.340 -0.000 0.000 0.284 68 R C -0.507 175.825 176.300 0.053 0.000 1.032 68 R CA 0.454 56.574 56.100 0.033 0.000 1.049 68 R CB -0.137 30.171 30.300 0.014 0.000 0.956 68 R HN 0.455 nan 8.270 nan 0.000 0.422 69 M N 4.114 123.760 119.600 0.077 0.000 2.446 69 M HA 0.309 4.789 4.480 -0.000 0.000 0.294 69 M C -1.345 174.976 176.300 0.034 0.000 1.158 69 M CA -1.104 54.279 55.300 0.138 0.000 0.899 69 M CB 2.718 35.504 32.600 0.310 0.000 1.687 69 M HN 0.285 nan 8.290 nan 0.000 0.455 70 V N 3.628 123.565 119.914 0.039 0.000 2.357 70 V HA 0.618 4.738 4.120 -0.000 0.000 0.284 70 V C -1.261 174.836 176.094 0.005 0.000 1.018 70 V CA -0.486 61.757 62.300 -0.094 0.000 0.841 70 V CB 0.729 32.523 31.823 -0.048 0.000 0.991 70 V HN 0.829 nan 8.190 nan 0.000 0.437 71 Y N 3.420 123.719 120.300 -0.002 0.000 2.638 71 Y HA 0.818 5.368 4.550 -0.000 0.000 0.335 71 Y C -2.932 172.964 175.900 -0.006 0.000 1.155 71 Y CA -3.117 54.980 58.100 -0.004 0.000 1.046 71 Y CB 0.293 38.752 38.460 -0.001 0.000 1.303 71 Y HN 0.410 nan 8.280 nan 0.000 0.460 72 P HA 0.049 nan 4.420 nan 0.000 0.264 72 P C -0.912 176.470 177.300 0.136 0.000 1.193 72 P CA -0.164 62.993 63.100 0.095 0.000 0.763 72 P CB 0.637 32.386 31.700 0.081 0.000 0.810 73 Q N 4.960 124.782 119.800 0.037 0.000 2.311 73 Q HA 0.102 4.442 4.340 -0.000 0.000 0.272 73 Q C -1.864 174.181 176.000 0.075 0.000 1.012 73 Q CA -1.564 54.267 55.803 0.047 0.000 0.891 73 Q CB 0.273 29.008 28.738 -0.004 0.000 1.201 73 Q HN 0.334 nan 8.270 nan 0.000 0.391 74 P HA 0.078 nan 4.420 nan 0.000 0.268 74 P C -1.239 176.086 177.300 0.041 0.000 1.205 74 P CA -0.003 63.139 63.100 0.070 0.000 0.771 74 P CB 0.625 32.372 31.700 0.078 0.000 0.858 75 K N 2.707 123.123 120.400 0.027 0.000 2.334 75 K HA 0.168 4.488 4.320 -0.000 0.000 0.265 75 K C 1.293 177.902 176.600 0.014 0.000 1.039 75 K CA -0.775 55.522 56.287 0.016 0.000 0.920 75 K CB 1.065 33.570 32.500 0.008 0.000 1.160 75 K HN 0.114 nan 8.250 nan 0.000 0.451 76 V N 2.514 122.437 119.914 0.015 0.000 2.380 76 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 76 V C 1.610 177.709 176.094 0.008 0.000 1.063 76 V CA 1.677 63.985 62.300 0.013 0.000 1.055 76 V CB -0.354 31.477 31.823 0.013 0.000 0.657 76 V HN 0.580 nan 8.190 nan 0.000 0.455 77 L N -0.417 120.810 121.223 0.005 0.000 2.728 77 L HA 0.198 4.538 4.340 -0.000 0.000 0.235 77 L C 0.153 177.022 176.870 -0.002 0.000 1.197 77 L CA 0.153 54.994 54.840 0.002 0.000 0.992 77 L CB -0.106 41.953 42.059 0.001 0.000 1.263 77 L HN 0.202 nan 8.230 nan 0.000 0.484 78 T N 1.697 116.250 114.554 -0.002 0.000 2.934 78 T HA 0.301 4.651 4.350 -0.000 0.000 0.328 78 T C -2.313 172.381 174.700 -0.009 0.000 1.068 78 T CA -1.047 61.049 62.100 -0.007 0.000 1.018 78 T CB 1.588 70.452 68.868 -0.007 0.000 1.009 78 T HN -0.039 nan 8.240 nan 0.000 0.471 79 P HA 0.046 nan 4.420 nan 0.000 0.266 79 P C 1.119 178.405 177.300 -0.024 0.000 1.193 79 P CA -0.292 62.798 63.100 -0.017 0.000 0.770 79 P CB 0.745 32.431 31.700 -0.024 0.000 0.836 80 C N 4.122 123.409 119.300 -0.021 0.000 2.455 80 C HA -0.040 4.420 4.460 -0.000 0.000 0.281 80 C C 1.038 175.996 174.990 -0.052 0.000 1.237 80 C CA 0.805 59.808 59.018 -0.025 0.000 1.726 80 C CB -0.758 26.980 27.740 -0.004 0.000 2.068 80 C HN 0.507 nan 8.230 nan 0.000 0.466 81 R N 0.092 120.546 120.500 -0.076 0.000 2.628 81 R HA 0.303 4.643 4.340 -0.000 0.000 0.288 81 R C -0.015 176.214 176.300 -0.119 0.000 0.980 81 R CA -0.352 55.671 56.100 -0.128 0.000 0.891 81 R CB 1.149 31.313 30.300 -0.226 0.000 1.188 81 R HN 0.479 nan 8.270 nan 0.000 0.450 82 K N 0.587 120.921 120.400 -0.111 0.000 2.358 82 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 82 K C 0.361 176.901 176.600 -0.101 0.000 1.030 82 K CA 0.302 56.537 56.287 -0.086 0.000 1.097 82 K CB 0.639 33.102 32.500 -0.061 0.000 0.862 82 K HN 0.497 nan 8.250 nan 0.000 0.534 83 D N 0.428 120.736 120.400 -0.152 0.000 2.389 83 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 83 D C 0.712 176.879 176.300 -0.222 0.000 1.055 83 D CA 0.109 54.013 54.000 -0.159 0.000 0.856 83 D CB 0.216 40.919 40.800 -0.161 0.000 0.957 83 D HN 0.003 nan 8.370 nan 0.000 0.509 84 V N -2.454 117.265 119.914 -0.325 0.000 3.159 84 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 84 V C -0.890 175.072 176.094 -0.220 0.000 1.190 84 V CA -1.508 60.554 62.300 -0.397 0.000 1.037 84 V CB 2.093 33.237 31.823 -1.131 0.000 1.060 84 V HN -0.019 nan 8.190 nan 0.000 0.437 85 L N 3.074 124.282 121.223 -0.025 0.000 2.313 85 L HA 0.559 4.899 4.340 -0.000 0.000 0.282 85 L C 0.851 177.827 176.870 0.176 0.000 1.092 85 L CA 0.739 55.635 54.840 0.093 0.000 0.831 85 L CB 1.467 43.642 42.059 0.194 0.000 1.159 85 L HN 0.902 nan 8.230 nan 0.000 0.442 86 V N 3.496 123.478 119.914 0.113 0.000 3.578 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 86 V C 0.157 176.321 176.094 0.116 0.000 1.376 86 V CA 0.165 62.576 62.300 0.186 0.000 1.083 86 V CB 0.290 32.186 31.823 0.122 0.000 0.911 86 V HN 0.484 nan 8.190 nan 0.000 0.433 87 V N 1.245 121.194 119.914 0.058 0.000 2.851 87 V HA 0.666 4.785 4.120 -0.000 0.000 0.307 87 V C 0.155 176.200 176.094 -0.082 0.000 1.129 87 V CA 0.488 62.777 62.300 -0.020 0.000 0.932 87 V CB 2.451 34.264 31.823 -0.016 0.000 1.024 87 V HN 0.666 nan 8.190 nan 0.000 0.426 88 T N 3.637 118.034 114.554 -0.261 0.000 2.816 88 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 88 T C -1.972 172.465 174.700 -0.438 0.000 0.993 88 T CA -1.326 60.478 62.100 -0.493 0.000 0.994 88 T CB 1.272 69.328 68.868 -1.354 0.000 1.025 88 T HN 0.516 nan 8.240 nan 0.000 0.529 89 P HA 0.071 nan 4.420 nan 0.000 0.228 89 P C 0.296 177.661 177.300 0.109 0.000 1.151 89 P CA 0.630 63.715 63.100 -0.026 0.000 0.770 89 P CB -0.173 31.602 31.700 0.125 0.000 0.786 90 W N -1.843 119.520 121.300 0.105 0.000 3.067 90 W HA 0.508 5.168 4.660 -0.000 0.000 0.417 90 W C -0.308 176.262 176.519 0.085 0.000 1.029 90 W CA -0.564 56.831 57.345 0.083 0.000 1.992 90 W CB -0.951 28.558 29.460 0.081 0.000 1.122 90 W HN -0.330 nan 8.180 nan 0.000 0.681 91 L N 0.542 121.724 121.223 -0.068 0.000 3.865 91 L HA -0.251 4.089 4.340 -0.000 0.000 0.408 91 L C 0.536 177.382 176.870 -0.039 0.000 1.209 91 L CA 0.583 55.400 54.840 -0.038 0.000 0.940 91 L CB -2.182 39.908 42.059 0.051 0.000 1.971 91 L HN 0.396 nan 8.230 nan 0.000 0.899 92 A N 0.631 123.339 122.820 -0.185 0.000 2.290 92 A HA 0.778 5.098 4.320 -0.000 0.000 0.310 92 A C -1.881 175.654 177.584 -0.081 0.000 1.202 92 A CA -1.307 50.700 52.037 -0.050 0.000 0.837 92 A CB 0.618 19.658 19.000 0.066 0.000 1.139 92 A HN 0.092 nan 8.150 nan 0.000 0.509 93 P HA 0.237 nan 4.420 nan 0.000 0.271 93 P C -0.749 176.528 177.300 -0.039 0.000 1.218 93 P CA 0.229 63.321 63.100 -0.014 0.000 0.780 93 P CB 0.762 32.466 31.700 0.006 0.000 0.901 94 I N 2.285 122.856 120.570 0.001 0.000 2.330 94 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 94 I C 0.182 176.285 176.117 -0.022 0.000 1.001 94 I CA -1.170 60.097 61.300 -0.056 0.000 1.193 94 I CB 1.700 39.729 38.000 0.049 0.000 1.345 94 I HN -0.003 nan 8.210 nan 0.000 0.461 95 V N 6.364 126.150 119.914 -0.213 0.000 2.397 95 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 95 V C -0.613 175.437 176.094 -0.074 0.000 1.047 95 V CA -0.078 62.152 62.300 -0.116 0.000 1.003 95 V CB -0.652 30.971 31.823 -0.334 0.000 1.037 95 V HN 0.568 nan 8.190 nan 0.000 0.480 96 W N 1.937 123.355 121.300 0.197 0.000 2.864 96 W HA 0.584 5.244 4.660 -0.000 0.000 0.343 96 W C 0.127 176.767 176.519 0.201 0.000 1.109 96 W CA -1.038 56.410 57.345 0.170 0.000 1.192 96 W CB 1.095 30.589 29.460 0.057 0.000 1.426 96 W HN 0.425 nan 8.180 nan 0.000 0.529 97 E N 0.650 121.066 120.200 0.361 0.000 2.414 97 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 97 E C 1.047 177.631 176.600 -0.027 0.000 1.000 97 E CA 1.953 58.398 56.400 0.076 0.000 0.914 97 E CB 0.439 30.167 29.700 0.047 0.000 0.948 97 E HN 0.686 nan 8.360 nan 0.000 0.444 98 G N 2.800 111.450 108.800 -0.251 0.000 2.232 98 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.226 98 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.226 98 G C 1.009 175.831 174.900 -0.129 0.000 0.996 98 G CA 0.762 45.755 45.100 -0.178 0.000 0.626 98 G HN 0.827 nan 8.290 nan 0.000 0.509 99 T N -1.142 113.387 114.554 -0.042 0.000 3.067 99 T HA 0.525 4.875 4.350 -0.000 0.000 0.257 99 T C 0.739 175.518 174.700 0.132 0.000 1.105 99 T CA 1.080 63.238 62.100 0.097 0.000 1.104 99 T CB -0.178 68.842 68.868 0.254 0.000 0.925 99 T HN 1.348 nan 8.240 nan 0.000 0.498 100 F N 0.062 120.019 119.950 0.012 0.000 2.563 100 F HA 0.696 5.223 4.527 -0.000 0.000 0.316 100 F C -0.787 174.984 175.800 -0.048 0.000 1.076 100 F CA -2.122 55.867 58.000 -0.019 0.000 0.921 100 F CB 1.024 40.014 39.000 -0.017 0.000 1.209 100 F HN -0.208 nan 8.300 nan 0.000 0.462 101 N N 3.083 121.820 118.700 0.061 0.000 2.462 101 N HA 0.136 4.876 4.740 -0.000 0.000 0.242 101 N C 0.405 175.964 175.510 0.081 0.000 1.010 101 N CA -0.262 52.761 53.050 -0.046 0.000 0.939 101 N CB 1.211 39.596 38.487 -0.170 0.000 1.127 101 N HN 0.930 nan 8.380 nan 0.000 0.509 102 I N 3.403 124.046 120.570 0.121 0.000 2.493 102 I HA -0.159 4.010 4.170 -0.000 0.000 0.254 102 I C 1.272 177.432 176.117 0.072 0.000 1.160 102 I CA 1.217 62.614 61.300 0.162 0.000 1.445 102 I CB 0.020 38.069 38.000 0.083 0.000 1.086 102 I HN 0.503 nan 8.210 nan 0.000 0.433 103 D N 0.345 120.754 120.400 0.014 0.000 2.117 103 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 103 D C 2.327 178.628 176.300 0.002 0.000 0.982 103 D CA 1.581 55.587 54.000 0.011 0.000 0.828 103 D CB -0.129 40.670 40.800 -0.002 0.000 0.967 103 D HN 0.387 nan 8.370 nan 0.000 0.464 104 I N 0.789 121.319 120.570 -0.066 0.000 2.179 104 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 104 I C 2.501 178.632 176.117 0.023 0.000 1.088 104 I CA 0.728 61.982 61.300 -0.076 0.000 1.357 104 I CB -0.225 37.656 38.000 -0.198 0.000 1.051 104 I HN -0.049 nan 8.210 nan 0.000 0.409 105 L N 0.420 121.687 121.223 0.073 0.000 2.046 105 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 105 L C 2.348 179.376 176.870 0.263 0.000 1.077 105 L CA 1.207 56.152 54.840 0.175 0.000 0.747 105 L CB -0.798 41.342 42.059 0.134 0.000 0.896 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 N N -0.231 118.587 118.700 0.196 0.000 2.149 106 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 106 N C 1.801 177.455 175.510 0.239 0.000 1.019 106 N CA 1.065 54.280 53.050 0.275 0.000 0.857 106 N CB -0.129 38.475 38.487 0.194 0.000 0.997 106 N HN 0.315 nan 8.380 nan 0.000 0.426 107 E N 1.276 121.554 120.200 0.130 0.000 2.051 107 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 107 E C 1.951 178.592 176.600 0.069 0.000 0.991 107 E CA 0.904 57.351 56.400 0.078 0.000 0.799 107 E CB -0.218 29.507 29.700 0.041 0.000 0.748 107 E HN 0.517 nan 8.360 nan 0.000 0.449 108 Q N -0.600 119.229 119.800 0.049 0.000 2.061 108 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 108 Q C 2.147 178.075 176.000 -0.120 0.000 0.984 108 Q CA 1.454 57.212 55.803 -0.075 0.000 0.846 108 Q CB -0.233 28.408 28.738 -0.162 0.000 0.902 108 Q HN 0.242 nan 8.270 nan 0.000 0.421 109 F N -0.007 119.966 119.950 0.039 0.000 2.259 109 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 109 F C 2.399 178.281 175.800 0.137 0.000 1.088 109 F CA 0.595 58.630 58.000 0.057 0.000 1.358 109 F CB 0.090 39.054 39.000 -0.058 0.000 1.040 109 F HN -0.077 nan 8.300 nan 0.000 0.505 110 R N 0.396 121.088 120.500 0.320 0.000 2.090 110 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 110 R C 2.157 178.514 176.300 0.094 0.000 1.110 110 R CA 0.840 57.050 56.100 0.182 0.000 0.973 110 R CB -1.064 29.270 30.300 0.057 0.000 0.869 110 R HN 0.336 nan 8.270 nan 0.000 0.440 111 L N 1.001 122.258 121.223 0.057 0.000 2.450 111 L HA -0.130 4.210 4.340 -0.000 0.000 0.224 111 L C 1.654 178.530 176.870 0.011 0.000 1.149 111 L CA 0.930 55.778 54.840 0.014 0.000 0.816 111 L CB -0.141 41.903 42.059 -0.024 0.000 0.932 111 L HN 0.055 nan 8.230 nan 0.000 0.449 112 Q N -0.551 119.268 119.800 0.032 0.000 2.282 112 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 112 Q C 0.048 176.099 176.000 0.086 0.000 0.878 112 Q CA -0.048 55.777 55.803 0.036 0.000 0.944 112 Q CB 0.361 29.104 28.738 0.008 0.000 1.100 112 Q HN 0.412 nan 8.270 nan 0.000 0.509 113 N N 1.444 120.206 118.700 0.104 0.000 2.725 113 N HA -0.121 4.619 4.740 -0.000 0.000 0.251 113 N C -0.819 174.778 175.510 0.146 0.000 1.031 113 N CA 0.887 54.002 53.050 0.108 0.000 0.720 113 N CB -1.543 36.988 38.487 0.074 0.000 0.930 113 N HN 0.168 nan 8.380 nan 0.000 0.543 114 T N 1.087 115.772 114.554 0.218 0.000 2.902 114 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 114 T C 0.810 175.633 174.700 0.205 0.000 1.012 114 T CA 0.420 62.676 62.100 0.260 0.000 1.151 114 T CB 0.839 69.938 68.868 0.384 0.000 0.946 114 T HN 0.081 nan 8.240 nan 0.000 0.542 115 T N 4.040 118.708 114.554 0.189 0.000 2.792 115 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 115 T C -0.218 174.589 174.700 0.178 0.000 0.990 115 T CA -0.534 61.659 62.100 0.154 0.000 0.960 115 T CB 0.556 69.512 68.868 0.146 0.000 0.939 115 T HN 0.306 nan 8.240 nan 0.000 0.439 116 I N 2.588 123.234 120.570 0.127 0.000 2.378 116 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 116 I C 0.856 177.080 176.117 0.178 0.000 0.992 116 I CA -0.321 61.065 61.300 0.144 0.000 1.154 116 I CB 1.569 39.575 38.000 0.011 0.000 1.315 116 I HN 0.701 nan 8.210 nan 0.000 0.448 117 G N 5.915 114.844 108.800 0.214 0.000 2.332 117 G HA2 0.585 4.545 3.960 -0.000 0.000 0.310 117 G HA3 0.585 4.545 3.960 -0.000 0.000 0.310 117 G C -1.288 173.734 174.900 0.204 0.000 1.123 117 G CA -0.364 44.900 45.100 0.274 0.000 0.873 117 G HN 0.452 nan 8.290 nan 0.000 0.460 118 L N 2.942 124.282 121.223 0.195 0.000 2.319 118 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 118 L C 0.493 177.490 176.870 0.212 0.000 1.005 118 L CA -0.534 54.367 54.840 0.103 0.000 0.828 118 L CB 1.704 43.710 42.059 -0.088 0.000 1.227 118 L HN 0.593 nan 8.230 nan 0.000 0.415 119 T N 2.828 117.457 114.554 0.126 0.000 2.824 119 T HA 0.820 5.170 4.350 -0.000 0.000 0.280 119 T C -0.316 174.439 174.700 0.091 0.000 0.995 119 T CA -0.399 61.808 62.100 0.178 0.000 1.009 119 T CB 1.492 70.452 68.868 0.154 0.000 0.955 119 T HN 0.814 nan 8.240 nan 0.000 0.452 120 V N -0.227 119.715 119.914 0.046 0.000 3.087 120 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 120 V C -1.608 174.430 176.094 -0.093 0.000 1.187 120 V CA -1.446 60.830 62.300 -0.040 0.000 0.999 120 V CB 1.557 33.192 31.823 -0.313 0.000 1.049 120 V HN 0.823 nan 8.190 nan 0.000 0.431 121 F N 1.878 121.815 119.950 -0.021 0.000 2.469 121 F HA 0.890 5.417 4.527 0.000 0.000 0.332 121 F C 0.574 176.356 175.800 -0.031 0.000 1.103 121 F CA -0.345 57.673 58.000 0.030 0.000 0.979 121 F CB 2.294 41.272 39.000 -0.037 0.000 1.137 121 F HN 0.919 nan 8.300 nan 0.000 0.463 122 A N 5.114 128.033 122.820 0.164 0.000 2.815 122 A HA 0.656 4.976 4.320 -0.000 0.000 0.318 122 A C -1.109 176.598 177.584 0.205 0.000 1.186 122 A CA -0.416 51.725 52.037 0.173 0.000 0.754 122 A CB -0.171 18.900 19.000 0.118 0.000 1.151 122 A HN 0.498 nan 8.150 nan 0.000 0.452 123 I N 1.826 122.545 120.570 0.248 0.000 2.437 123 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 123 I C 0.899 177.171 176.117 0.257 0.000 0.984 123 I CA -0.152 61.282 61.300 0.223 0.000 1.214 123 I CB 1.005 39.120 38.000 0.191 0.000 1.365 123 I HN 0.874 nan 8.210 nan 0.000 0.469 124 K N 3.439 123.937 120.400 0.164 0.000 1.779 124 K HA -0.271 4.049 4.320 -0.000 0.000 0.128 124 K C 1.209 177.867 176.600 0.096 0.000 1.288 124 K CA 1.372 57.729 56.287 0.118 0.000 0.398 124 K CB -0.808 31.761 32.500 0.116 0.000 0.609 124 K HN 0.440 nan 8.250 nan 0.000 0.874 125 K N 0.495 120.916 120.400 0.036 0.000 2.281 125 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 125 K C 2.070 178.635 176.600 -0.058 0.000 1.046 125 K CA 1.810 58.057 56.287 -0.066 0.000 0.938 125 K CB -0.351 32.055 32.500 -0.157 0.000 0.737 125 K HN 0.376 nan 8.250 nan 0.000 0.458 126 Y N 1.056 121.457 120.300 0.169 0.000 2.574 126 Y HA -0.148 4.402 4.550 -0.000 0.000 0.294 126 Y C 2.155 178.193 175.900 0.230 0.000 1.142 126 Y CA 0.596 58.886 58.100 0.317 0.000 1.314 126 Y CB -0.653 37.947 38.460 0.233 0.000 0.991 126 Y HN -0.099 nan 8.280 nan 0.000 0.555 127 V N -2.698 117.343 119.914 0.211 0.000 2.720 127 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 127 V C 2.210 178.334 176.094 0.051 0.000 1.082 127 V CA 1.451 63.823 62.300 0.121 0.000 1.101 127 V CB -1.351 30.512 31.823 0.066 0.000 0.693 127 V HN 0.290 nan 8.190 nan 0.000 0.479 128 A N -0.330 122.455 122.820 -0.058 0.000 2.121 128 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 128 A C 1.770 179.204 177.584 -0.250 0.000 1.154 128 A CA 1.433 53.341 52.037 -0.216 0.000 0.679 128 A CB -0.780 17.985 19.000 -0.391 0.000 0.795 128 A HN 0.592 nan 8.150 nan 0.000 0.458 129 F N -0.697 119.290 119.950 0.061 0.000 2.754 129 F HA 0.203 4.730 4.527 -0.000 0.000 0.297 129 F C 1.736 177.604 175.800 0.114 0.000 1.122 129 F CA 0.065 58.118 58.000 0.088 0.000 1.400 129 F CB -0.252 38.817 39.000 0.115 0.000 1.117 129 F HN 0.087 nan 8.300 nan 0.000 0.587 130 L N 0.131 121.489 121.223 0.224 0.000 2.042 130 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 130 L C 2.608 179.587 176.870 0.181 0.000 1.076 130 L CA 1.565 56.511 54.840 0.177 0.000 0.749 130 L CB -0.534 41.576 42.059 0.085 0.000 0.893 130 L HN 0.090 nan 8.230 nan 0.000 0.432 131 K N 0.228 120.696 120.400 0.114 0.000 2.009 131 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 131 K C 2.140 178.809 176.600 0.116 0.000 1.049 131 K CA 1.750 58.086 56.287 0.081 0.000 0.929 131 K CB -0.223 32.302 32.500 0.042 0.000 0.714 131 K HN 0.059 nan 8.250 nan 0.000 0.440 132 L N 0.641 121.956 121.223 0.153 0.000 2.083 132 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 132 L C 2.018 179.023 176.870 0.226 0.000 1.083 132 L CA 1.504 56.445 54.840 0.168 0.000 0.752 132 L CB -0.647 41.518 42.059 0.176 0.000 0.899 132 L HN 0.275 nan 8.230 nan 0.000 0.433 133 F N -0.362 119.680 119.950 0.152 0.000 2.069 133 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 133 F C 2.060 177.967 175.800 0.178 0.000 1.113 133 F CA 2.031 60.153 58.000 0.203 0.000 1.214 133 F CB -0.280 38.824 39.000 0.173 0.000 0.978 133 F HN 0.033 nan 8.300 nan 0.000 0.474 134 L N -0.032 121.308 121.223 0.195 0.000 2.056 134 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 134 L C 2.406 179.215 176.870 -0.101 0.000 1.078 134 L CA 1.590 56.378 54.840 -0.086 0.000 0.749 134 L CB -0.838 41.135 42.059 -0.144 0.000 0.901 134 L HN 0.183 nan 8.230 nan 0.000 0.433 135 E N -0.184 120.009 120.200 -0.012 0.000 2.077 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 135 E C 2.162 178.766 176.600 0.005 0.000 0.989 135 E CA 1.984 58.382 56.400 -0.004 0.000 0.800 135 E CB -0.115 29.601 29.700 0.026 0.000 0.746 135 E HN 0.603 nan 8.360 nan 0.000 0.452 136 T N -1.150 113.441 114.554 0.062 0.000 2.951 136 T HA 0.066 4.416 4.350 -0.000 0.000 0.268 136 T C 2.048 176.780 174.700 0.052 0.000 1.073 136 T CA 0.780 62.971 62.100 0.150 0.000 1.134 136 T CB -0.054 68.998 68.868 0.306 0.000 0.884 136 T HN 0.138 nan 8.240 nan 0.000 0.479 137 A N 1.904 124.634 122.820 -0.150 0.000 1.933 137 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 137 A C 2.431 179.893 177.584 -0.203 0.000 1.175 137 A CA 1.243 52.951 52.037 -0.548 0.000 0.628 137 A CB -0.523 18.169 19.000 -0.514 0.000 0.814 137 A HN 0.410 nan 8.150 nan 0.000 0.444 138 E N 0.212 120.370 120.200 -0.070 0.000 2.153 138 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 138 E C 1.761 178.301 176.600 -0.099 0.000 0.988 138 E CA 1.191 57.579 56.400 -0.021 0.000 0.811 138 E CB -0.168 29.525 29.700 -0.011 0.000 0.746 138 E HN 0.685 nan 8.360 nan 0.000 0.466 139 K N -0.746 119.545 120.400 -0.182 0.000 2.262 139 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 139 K C 1.494 177.788 176.600 -0.509 0.000 1.049 139 K CA 0.620 56.692 56.287 -0.358 0.000 0.979 139 K CB 0.310 32.512 32.500 -0.496 0.000 0.773 139 K HN 0.175 nan 8.250 nan 0.000 0.474 140 H N -2.008 117.014 119.070 -0.080 0.000 3.457 140 H HA 0.104 4.660 4.556 -0.000 0.000 0.255 140 H C -0.565 174.632 175.328 -0.218 0.000 1.082 140 H CA -0.300 55.697 56.048 -0.084 0.000 1.189 140 H CB 0.431 30.219 29.762 0.044 0.000 1.511 140 H HN -0.027 nan 8.280 nan 0.000 0.527 141 F N 3.617 123.294 119.950 -0.454 0.000 2.390 141 F HA 0.249 4.776 4.527 -0.000 0.000 0.361 141 F C 0.713 176.318 175.800 -0.326 0.000 1.124 141 F CA -0.674 57.003 58.000 -0.537 0.000 1.149 141 F CB 0.411 38.882 39.000 -0.881 0.000 1.160 141 F HN -0.041 nan 8.300 nan 0.000 0.501 142 M N 4.788 123.900 119.600 -0.814 0.000 2.393 142 M HA -0.189 4.291 4.480 -0.000 0.000 0.201 142 M C -0.478 175.713 176.300 -0.183 0.000 0.403 142 M CA 0.341 55.281 55.300 -0.601 0.000 0.471 142 M CB -2.887 29.190 32.600 -0.872 0.000 1.669 142 M HN 0.156 nan 8.290 nan 0.000 0.864 143 V N 0.384 120.227 119.914 -0.119 0.000 2.599 143 V HA 0.360 4.480 4.120 -0.000 0.000 0.300 143 V C 1.705 177.784 176.094 -0.024 0.000 1.034 143 V CA 1.547 63.817 62.300 -0.051 0.000 1.115 143 V CB 0.716 32.517 31.823 -0.036 0.000 0.934 143 V HN 0.944 nan 8.190 nan 0.000 0.485 144 G N 3.679 112.427 108.800 -0.086 0.000 2.238 144 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 144 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 144 G C -0.056 174.625 174.900 -0.365 0.000 0.996 144 G CA 0.130 45.103 45.100 -0.212 0.000 0.632 144 G HN 0.800 nan 8.290 nan 0.000 0.503 145 H N -0.000 119.017 119.070 -0.088 0.000 2.676 145 H HA 0.755 5.311 4.556 -0.000 0.000 0.352 145 H C 0.582 175.863 175.328 -0.077 0.000 1.193 145 H CA -0.752 55.249 56.048 -0.078 0.000 1.243 145 H CB 0.682 30.373 29.762 -0.119 0.000 1.751 145 H HN 0.194 nan 8.280 nan 0.000 0.567 146 R N 0.893 121.444 120.500 0.086 0.000 2.347 146 R HA 0.356 4.696 4.340 -0.000 0.000 0.304 146 R C -1.008 175.298 176.300 0.010 0.000 1.072 146 R CA -0.259 55.860 56.100 0.031 0.000 0.980 146 R CB 0.484 30.815 30.300 0.052 0.000 0.986 146 R HN 0.193 nan 8.270 nan 0.000 0.448 147 V N 3.020 122.903 119.914 -0.051 0.000 2.656 147 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 147 V C -0.795 175.208 176.094 -0.153 0.000 1.051 147 V CA -0.767 61.464 62.300 -0.115 0.000 0.893 147 V CB 1.819 33.499 31.823 -0.239 0.000 0.999 147 V HN 0.781 nan 8.190 nan 0.000 0.426 148 H N 3.718 122.655 119.070 -0.222 0.000 2.708 148 H HA 0.543 5.099 4.556 -0.000 0.000 0.320 148 H C -1.414 173.683 175.328 -0.385 0.000 0.991 148 H CA -0.574 55.300 56.048 -0.289 0.000 1.243 148 H CB 0.898 30.531 29.762 -0.214 0.000 1.446 148 H HN 0.626 nan 8.280 nan 0.000 0.502 149 Y N 3.834 124.130 120.300 -0.008 0.000 2.304 149 Y HA 0.156 4.706 4.550 -0.000 0.000 0.328 149 Y C -0.683 175.080 175.900 -0.230 0.000 1.123 149 Y CA -0.367 57.709 58.100 -0.040 0.000 1.218 149 Y CB 0.700 39.165 38.460 0.008 0.000 1.207 149 Y HN 0.570 nan 8.280 nan 0.000 0.495 150 Y N 1.583 121.988 120.300 0.175 0.000 2.376 150 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 150 Y C -0.748 175.025 175.900 -0.211 0.000 0.970 150 Y CA -1.089 56.965 58.100 -0.075 0.000 1.248 150 Y CB 1.227 39.674 38.460 -0.021 0.000 1.117 150 Y HN 0.248 nan 8.280 nan 0.000 0.476 151 V N 5.273 125.082 119.914 -0.176 0.000 2.333 151 V HA 0.288 4.407 4.120 -0.000 0.000 0.274 151 V C -0.545 175.333 176.094 -0.360 0.000 1.028 151 V CA -0.799 61.386 62.300 -0.191 0.000 0.851 151 V CB 0.096 31.859 31.823 -0.099 0.000 1.000 151 V HN 0.473 nan 8.190 nan 0.000 0.456 152 F N 3.426 123.207 119.950 -0.282 0.000 2.404 152 F HA 0.619 5.146 4.527 -0.000 0.000 0.358 152 F C 0.630 176.356 175.800 -0.123 0.000 1.120 152 F CA 0.094 57.922 58.000 -0.286 0.000 1.144 152 F CB 1.698 40.274 39.000 -0.706 0.000 1.133 152 F HN 0.464 nan 8.300 nan 0.000 0.495 153 T N 1.169 115.778 114.554 0.092 0.000 2.868 153 T HA 0.225 4.575 4.350 -0.000 0.000 0.306 153 T C -0.113 174.644 174.700 0.094 0.000 1.224 153 T CA -0.745 61.415 62.100 0.100 0.000 1.012 153 T CB 1.264 70.164 68.868 0.055 0.000 1.221 153 T HN 0.613 nan 8.240 nan 0.000 0.499 154 D N 1.315 121.773 120.400 0.096 0.000 2.349 154 D HA 0.100 4.740 4.640 -0.000 0.000 0.214 154 D C 0.277 176.610 176.300 0.055 0.000 1.063 154 D CA 0.138 54.184 54.000 0.077 0.000 0.847 154 D CB 0.328 41.178 40.800 0.083 0.000 0.933 154 D HN 0.551 nan 8.370 nan 0.000 0.513 155 Q N 0.325 120.155 119.800 0.050 0.000 3.075 155 Q HA 0.254 4.594 4.340 -0.000 0.000 0.318 155 Q C -2.166 173.847 176.000 0.021 0.000 0.907 155 Q CA -1.549 54.274 55.803 0.033 0.000 0.882 155 Q CB 2.020 30.779 28.738 0.036 0.000 1.386 155 Q HN -0.043 nan 8.270 nan 0.000 0.408 156 P HA -0.266 nan 4.420 nan 0.000 0.216 156 P C 1.007 178.305 177.300 -0.003 0.000 1.157 156 P CA 1.571 64.671 63.100 -0.000 0.000 0.880 156 P CB 0.293 31.991 31.700 -0.003 0.000 0.791 157 A N -0.856 121.964 122.820 0.000 0.000 2.216 157 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 157 A C 2.046 179.629 177.584 -0.002 0.000 1.160 157 A CA 1.427 53.463 52.037 -0.002 0.000 0.725 157 A CB -1.162 17.838 19.000 -0.001 0.000 0.784 157 A HN 0.218 nan 8.150 nan 0.000 0.472 158 A N -0.715 122.106 122.820 0.002 0.000 2.238 158 A HA 0.437 4.757 4.320 -0.000 0.000 0.210 158 A C 0.686 178.270 177.584 0.001 0.000 1.179 158 A CA 0.007 52.044 52.037 0.002 0.000 0.827 158 A CB -0.150 18.855 19.000 0.008 0.000 0.856 158 A HN 0.195 nan 8.150 nan 0.000 0.488 159 V N 3.702 123.615 119.914 -0.002 0.000 2.529 159 V HA 0.141 4.261 4.120 -0.000 0.000 0.292 159 V C -1.702 174.386 176.094 -0.011 0.000 1.028 159 V CA -1.214 61.082 62.300 -0.006 0.000 1.074 159 V CB 0.375 32.187 31.823 -0.017 0.000 0.958 159 V HN 0.432 nan 8.190 nan 0.000 0.481 160 P HA 0.113 nan 4.420 nan 0.000 0.272 160 P C -0.466 176.822 177.300 -0.020 0.000 1.223 160 P CA -0.600 62.493 63.100 -0.011 0.000 0.784 160 P CB 0.755 32.454 31.700 -0.003 0.000 0.923 161 R N 2.545 123.034 120.500 -0.019 0.000 2.248 161 R HA 0.290 4.630 4.340 -0.000 0.000 0.337 161 R C -1.109 175.176 176.300 -0.025 0.000 1.106 161 R CA -0.318 55.768 56.100 -0.023 0.000 0.959 161 R CB -0.304 29.985 30.300 -0.018 0.000 1.075 161 R HN 0.276 nan 8.270 nan 0.000 0.480 162 V N 3.931 123.822 119.914 -0.038 0.000 2.472 162 V HA 0.211 4.331 4.120 -0.000 0.000 0.290 162 V C 0.360 176.432 176.094 -0.037 0.000 1.037 162 V CA -0.617 61.658 62.300 -0.041 0.000 0.908 162 V CB 1.971 33.752 31.823 -0.070 0.000 0.985 162 V HN 0.665 nan 8.190 nan 0.000 0.454 163 T N 6.893 121.432 114.554 -0.026 0.000 2.779 163 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 163 T C -0.146 174.548 174.700 -0.011 0.000 0.938 163 T CA 0.018 62.107 62.100 -0.017 0.000 1.119 163 T CB 0.004 68.864 68.868 -0.013 0.000 0.891 163 T HN 0.337 nan 8.240 nan 0.000 0.526 164 L N 2.351 123.574 121.223 0.000 0.000 2.331 164 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 164 L C 1.205 178.084 176.870 0.016 0.000 1.022 164 L CA -1.215 53.641 54.840 0.028 0.000 0.812 164 L CB 1.200 43.296 42.059 0.061 0.000 1.257 164 L HN 0.691 nan 8.230 nan 0.000 0.435 165 G N 0.014 108.825 108.800 0.020 0.000 2.634 165 G HA2 0.225 4.185 3.960 -0.000 0.000 0.255 165 G HA3 0.225 4.185 3.960 -0.000 0.000 0.255 165 G C -0.080 174.816 174.900 -0.006 0.000 1.205 165 G CA -0.248 44.852 45.100 -0.000 0.000 0.884 165 G HN 0.518 nan 8.290 nan 0.000 0.549 166 T N -1.107 113.438 114.554 -0.016 0.000 2.937 166 T HA 0.381 4.731 4.350 -0.000 0.000 0.316 166 T C 1.640 176.324 174.700 -0.027 0.000 1.079 166 T CA 1.791 63.879 62.100 -0.021 0.000 1.131 166 T CB -0.030 68.825 68.868 -0.023 0.000 1.000 166 T HN 2.048 nan 8.240 nan 0.000 0.549 167 G N 3.771 112.553 108.800 -0.031 0.000 2.148 167 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 167 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 167 G C 0.071 174.943 174.900 -0.047 0.000 0.981 167 G CA 0.407 45.486 45.100 -0.036 0.000 0.670 167 G HN 0.863 nan 8.290 nan 0.000 0.528 168 R N 0.052 120.525 120.500 -0.044 0.000 2.621 168 R HA 0.642 4.982 4.340 -0.000 0.000 0.292 168 R C 0.041 176.312 176.300 -0.049 0.000 0.969 168 R CA -0.625 55.446 56.100 -0.049 0.000 0.887 168 R CB 1.561 31.869 30.300 0.013 0.000 1.180 168 R HN 0.576 nan 8.270 nan 0.000 0.450 169 Q N 2.617 122.349 119.800 -0.115 0.000 2.495 169 Q HA 0.651 4.991 4.340 -0.000 0.000 0.287 169 Q C -1.615 174.347 176.000 -0.063 0.000 1.078 169 Q CA -1.079 54.629 55.803 -0.158 0.000 0.793 169 Q CB 2.454 30.968 28.738 -0.374 0.000 1.459 169 Q HN 0.542 nan 8.270 nan 0.000 0.422 170 L N 0.905 122.108 121.223 -0.032 0.000 2.410 170 L HA 0.674 5.014 4.340 -0.000 0.000 0.270 170 L C -1.518 175.345 176.870 -0.013 0.000 0.983 170 L CA -0.364 54.508 54.840 0.054 0.000 0.822 170 L CB 2.558 44.645 42.059 0.047 0.000 1.285 170 L HN 0.828 nan 8.230 nan 0.000 0.409 171 S N 3.046 118.746 115.700 -0.001 0.000 2.473 171 S HA 0.603 5.073 4.470 -0.000 0.000 0.307 171 S C -0.770 173.785 174.600 -0.074 0.000 1.094 171 S CA -0.521 57.675 58.200 -0.007 0.000 1.070 171 S CB 1.972 65.215 63.200 0.072 0.000 1.019 171 S HN 0.379 nan 8.310 nan 0.000 0.480 172 V N 4.707 124.574 119.914 -0.079 0.000 2.370 172 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 172 V C -0.527 175.480 176.094 -0.145 0.000 1.029 172 V CA -0.485 61.747 62.300 -0.114 0.000 0.870 172 V CB 0.830 32.613 31.823 -0.067 0.000 0.984 172 V HN 0.700 nan 8.190 nan 0.000 0.451 173 L N 4.524 125.595 121.223 -0.254 0.000 2.319 173 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 173 L C 0.190 177.011 176.870 -0.081 0.000 1.005 173 L CA -0.346 54.357 54.840 -0.228 0.000 0.828 173 L CB 1.781 43.531 42.059 -0.514 0.000 1.227 173 L HN 0.638 nan 8.230 nan 0.000 0.415 174 E N 3.121 123.314 120.200 -0.011 0.000 2.338 174 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 174 E C -0.902 175.752 176.600 0.091 0.000 1.029 174 E CA -0.515 55.908 56.400 0.038 0.000 0.872 174 E CB 1.363 31.077 29.700 0.024 0.000 1.015 174 E HN 0.424 nan 8.360 nan 0.000 0.417 175 V N -0.138 119.846 119.914 0.117 0.000 3.040 175 V HA 1.042 5.162 4.120 -0.000 0.000 0.312 175 V C -0.324 175.828 176.094 0.096 0.000 1.115 175 V CA -0.219 62.162 62.300 0.134 0.000 0.998 175 V CB 1.148 33.094 31.823 0.206 0.000 1.042 175 V HN 0.956 nan 8.190 nan 0.000 0.433 198 R N 0.585 121.045 120.500 -0.067 0.000 2.127 198 R HA 0.009 4.349 4.340 -0.000 0.000 0.238 198 R C 2.338 178.602 176.300 -0.060 0.000 1.134 198 R CA 2.044 58.119 56.100 -0.041 0.000 0.975 198 R CB -0.680 29.598 30.300 -0.037 0.000 0.865 198 R HN 0.439 nan 8.270 nan 0.000 0.447 199 R N -0.144 120.264 120.500 -0.154 0.000 2.083 199 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 199 R C 1.458 177.689 176.300 -0.116 0.000 1.137 199 R CA 1.644 57.636 56.100 -0.179 0.000 0.951 199 R CB -0.281 29.827 30.300 -0.319 0.000 0.851 199 R HN 0.140 nan 8.270 nan 0.000 0.434 200 F N 1.054 120.937 119.950 -0.110 0.000 2.161 200 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 200 F C 2.153 177.922 175.800 -0.052 0.000 1.089 200 F CA 1.016 58.938 58.000 -0.130 0.000 1.282 200 F CB -0.618 38.276 39.000 -0.177 0.000 1.010 200 F HN 0.031 nan 8.300 nan 0.000 0.485 201 L N -0.433 120.876 121.223 0.142 0.000 2.131 201 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 201 L C 2.324 179.231 176.870 0.062 0.000 1.092 201 L CA 1.694 56.580 54.840 0.075 0.000 0.759 201 L CB -0.703 41.382 42.059 0.043 0.000 0.903 201 L HN 0.246 nan 8.230 nan 0.000 0.435 202 S N -2.306 113.432 115.700 0.063 0.000 2.535 202 S HA 0.060 4.530 4.470 -0.000 0.000 0.214 202 S C 1.395 176.051 174.600 0.094 0.000 0.980 202 S CA -0.212 58.024 58.200 0.061 0.000 0.907 202 S CB 0.185 63.410 63.200 0.041 0.000 0.790 202 S HN 0.455 nan 8.310 nan 0.000 0.510 203 E N 0.848 121.130 120.200 0.138 0.000 2.372 203 E HA 0.217 4.567 4.350 -0.000 0.000 0.201 203 E C 0.445 177.182 176.600 0.228 0.000 0.938 203 E CA 0.421 56.944 56.400 0.204 0.000 0.944 203 E CB 1.217 31.081 29.700 0.272 0.000 0.937 203 E HN 0.543 nan 8.360 nan 0.000 0.495 204 V N -1.692 118.342 119.914 0.201 0.000 3.130 204 V HA 0.354 4.474 4.120 -0.000 0.000 0.310 204 V C -0.293 175.849 176.094 0.079 0.000 1.158 204 V CA -0.839 61.565 62.300 0.173 0.000 1.029 204 V CB 2.275 34.230 31.823 0.220 0.000 1.057 204 V HN -0.205 nan 8.190 nan 0.000 0.436 205 D N -0.281 120.150 120.400 0.053 0.000 2.323 205 D HA 0.184 4.824 4.640 -0.000 0.000 0.218 205 D C -0.408 175.685 176.300 -0.346 0.000 0.973 205 D CA 1.642 55.564 54.000 -0.131 0.000 0.890 205 D CB 0.385 41.134 40.800 -0.084 0.000 1.011 205 D HN 0.644 nan 8.370 nan 0.000 0.499 206 Y N -0.246 120.090 120.300 0.061 0.000 2.536 206 Y HA 0.501 5.051 4.550 0.000 0.000 0.347 206 Y C -0.214 175.691 175.900 0.008 0.000 1.000 206 Y CA -0.820 57.307 58.100 0.045 0.000 1.051 206 Y CB 2.163 40.663 38.460 0.067 0.000 1.259 206 Y HN -0.330 nan 8.280 nan 0.000 0.468 207 L N 2.848 124.143 121.223 0.120 0.000 2.341 207 L HA 0.736 5.076 4.340 -0.000 0.000 0.278 207 L C -1.282 175.586 176.870 -0.003 0.000 1.005 207 L CA -1.057 53.754 54.840 -0.049 0.000 0.818 207 L CB 1.835 43.729 42.059 -0.275 0.000 1.259 207 L HN 0.349 nan 8.230 nan 0.000 0.418 208 V N 2.287 122.207 119.914 0.009 0.000 2.444 208 V HA 0.291 4.411 4.120 -0.000 0.000 0.294 208 V C -0.625 175.362 176.094 -0.179 0.000 1.022 208 V CA -0.595 61.724 62.300 0.031 0.000 0.850 208 V CB 1.896 33.889 31.823 0.282 0.000 0.992 208 V HN 0.832 nan 8.190 nan 0.000 0.426 209 C N 7.122 126.153 119.300 -0.448 0.000 2.298 209 C HA 0.876 5.336 4.460 -0.000 0.000 0.323 209 C C -0.010 174.720 174.990 -0.433 0.000 1.284 209 C CA -0.199 58.513 59.018 -0.509 0.000 1.577 209 C CB 0.038 27.239 27.740 -0.898 0.000 2.249 209 C HN 0.883 nan 8.230 nan 0.000 0.497 210 V N 3.323 123.106 119.914 -0.218 0.000 3.160 210 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 210 V C -0.719 175.362 176.094 -0.023 0.000 1.181 210 V CA -0.644 61.578 62.300 -0.130 0.000 1.047 210 V CB 1.716 33.397 31.823 -0.237 0.000 1.068 210 V HN 0.644 nan 8.190 nan 0.000 0.441 211 D N 0.495 120.915 120.400 0.033 0.000 2.341 211 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 211 D C 0.624 176.837 176.300 -0.144 0.000 1.106 211 D CA 0.152 54.111 54.000 -0.069 0.000 0.905 211 D CB 2.104 42.853 40.800 -0.084 0.000 1.202 211 D HN 0.496 nan 8.370 nan 0.000 0.426 212 V N 1.447 121.192 119.914 -0.282 0.000 3.052 212 V HA -0.089 4.031 4.120 -0.000 0.000 0.254 212 V C 0.416 176.375 176.094 -0.226 0.000 1.100 212 V CA 0.687 62.739 62.300 -0.412 0.000 1.112 212 V CB -0.125 31.512 31.823 -0.309 0.000 0.738 212 V HN 0.528 nan 8.190 nan 0.000 0.469 213 D N 1.151 121.311 120.400 -0.400 0.000 2.801 213 D HA 0.155 4.795 4.640 -0.000 0.000 0.232 213 D C 0.068 176.117 176.300 -0.419 0.000 1.128 213 D CA 0.164 53.670 54.000 -0.824 0.000 1.003 213 D CB 0.038 40.099 40.800 -1.231 0.000 1.110 213 D HN 0.279 nan 8.370 nan 0.000 0.477 214 M N 0.506 119.995 119.600 -0.184 0.000 2.755 214 M HA 0.412 4.892 4.480 -0.000 0.000 0.273 214 M C -0.702 175.540 176.300 -0.095 0.000 1.278 214 M CA -0.579 54.522 55.300 -0.332 0.000 0.819 214 M CB 2.342 34.420 32.600 -0.869 0.000 1.694 214 M HN 0.207 nan 8.290 nan 0.000 0.460 215 E N 0.278 120.308 120.200 -0.284 0.000 2.343 215 E HA 0.646 4.996 4.350 -0.000 0.000 0.278 215 E C -1.855 174.702 176.600 -0.071 0.000 0.910 215 E CA -0.663 55.713 56.400 -0.040 0.000 0.757 215 E CB 1.780 31.508 29.700 0.047 0.000 1.218 215 E HN 0.307 nan 8.360 nan 0.000 0.435 216 F N 1.403 121.446 119.950 0.156 0.000 2.396 216 F HA 0.404 4.931 4.527 0.000 0.000 0.343 216 F C 1.474 177.277 175.800 0.006 0.000 1.104 216 F CA -0.373 57.734 58.000 0.179 0.000 1.161 216 F CB 1.241 40.357 39.000 0.192 0.000 1.146 216 F HN 0.488 nan 8.300 nan 0.000 0.522 217 R N 0.158 120.613 120.500 -0.076 0.000 2.487 217 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 217 R C -0.613 175.313 176.300 -0.623 0.000 0.928 217 R CA -0.024 55.925 56.100 -0.252 0.000 1.077 217 R CB 0.587 30.808 30.300 -0.132 0.000 1.265 217 R HN 0.563 nan 8.270 nan 0.000 0.537 218 D N -1.228 118.743 120.400 -0.714 0.000 2.713 218 D HA 0.017 4.657 4.640 -0.000 0.000 0.306 218 D C -1.448 174.786 176.300 -0.110 0.000 1.299 218 D CA -0.817 52.917 54.000 -0.443 0.000 0.823 218 D CB 0.915 41.631 40.800 -0.141 0.000 1.353 218 D HN -0.016 nan 8.370 nan 0.000 0.447 219 H N -0.124 118.978 119.070 0.053 0.000 3.167 219 H HA 0.307 4.863 4.556 -0.000 0.000 0.306 219 H C -0.784 174.611 175.328 0.112 0.000 0.965 219 H CA 0.898 57.025 56.048 0.132 0.000 1.408 219 H CB 0.246 30.086 29.762 0.130 0.000 1.406 219 H HN -0.064 nan 8.280 nan 0.000 0.576 220 V N 6.310 125.999 119.914 -0.376 0.000 2.445 220 V HA 0.460 4.580 4.120 -0.000 0.000 0.283 220 V C 0.651 176.381 176.094 -0.606 0.000 1.014 220 V CA 0.187 62.404 62.300 -0.139 0.000 0.852 220 V CB 1.203 33.250 31.823 0.373 0.000 1.021 220 V HN 1.039 nan 8.190 nan 0.000 0.435 221 G N 2.053 110.421 108.800 -0.721 0.000 3.262 221 G HA2 0.513 4.473 3.960 -0.000 0.000 0.229 221 G HA3 0.513 4.473 3.960 -0.000 0.000 0.229 221 G C 0.973 175.517 174.900 -0.593 0.000 1.280 221 G CA 0.224 44.939 45.100 -0.642 0.000 0.951 221 G HN 0.811 nan 8.290 nan 0.000 0.589 222 V N -0.357 119.159 119.914 -0.663 0.000 3.186 222 V HA -0.049 4.071 4.120 -0.000 0.000 0.270 222 V C 2.153 177.703 176.094 -0.907 0.000 1.149 222 V CA 2.305 63.991 62.300 -1.023 0.000 1.160 222 V CB -0.697 30.321 31.823 -1.341 0.000 0.758 222 V HN 0.731 nan 8.190 nan 0.000 0.516 223 E N 2.642 122.452 120.200 -0.651 0.000 2.333 223 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 223 E C 1.970 178.151 176.600 -0.699 0.000 1.007 223 E CA 1.993 57.974 56.400 -0.698 0.000 0.845 223 E CB -0.599 28.358 29.700 -1.238 0.000 0.766 223 E HN 0.888 nan 8.360 nan 0.000 0.507 224 I N -1.558 118.547 120.570 -0.775 0.000 3.226 224 I HA 0.144 4.314 4.170 -0.000 0.000 0.277 224 I C 0.873 176.480 176.117 -0.850 0.000 1.243 224 I CA -0.278 60.456 61.300 -0.943 0.000 1.459 224 I CB -0.097 37.222 38.000 -1.135 0.000 1.093 224 I HN -0.172 nan 8.210 nan 0.000 0.453 225 L N 2.383 123.143 121.223 -0.771 0.000 2.455 225 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 225 L C 0.277 176.973 176.870 -0.290 0.000 1.174 225 L CA 0.548 54.951 54.840 -0.728 0.000 0.869 225 L CB 0.476 41.743 42.059 -1.320 0.000 1.130 225 L HN 0.287 nan 8.230 nan 0.000 0.474 226 T N 2.283 116.829 114.554 -0.013 0.000 2.722 226 T HA 0.251 4.601 4.350 -0.000 0.000 0.314 226 T C -2.341 172.592 174.700 0.388 0.000 1.675 226 T CA -0.737 61.497 62.100 0.224 0.000 1.003 226 T CB 1.566 70.517 68.868 0.139 0.000 1.602 226 T HN 0.176 nan 8.240 nan 0.000 0.496 227 P HA 0.120 nan 4.420 nan 0.000 0.216 227 P C -0.294 177.127 177.300 0.202 0.000 1.153 227 P CA 0.791 64.036 63.100 0.240 0.000 0.858 227 P CB 0.168 31.966 31.700 0.163 0.000 0.789 228 L N -1.395 119.947 121.223 0.198 0.000 2.543 228 L HA 0.496 4.836 4.340 -0.000 0.000 0.265 228 L C -1.507 175.468 176.870 0.175 0.000 0.945 228 L CA -1.155 53.760 54.840 0.124 0.000 0.869 228 L CB 1.011 43.125 42.059 0.091 0.000 1.294 228 L HN -0.146 nan 8.230 nan 0.000 0.405 229 F N 2.364 122.340 119.950 0.042 0.000 2.599 229 F HA 1.030 5.557 4.527 -0.000 0.000 0.311 229 F C -0.079 175.703 175.800 -0.029 0.000 1.076 229 F CA -0.514 57.475 58.000 -0.018 0.000 0.937 229 F CB 1.635 40.578 39.000 -0.095 0.000 1.282 229 F HN 0.623 nan 8.300 nan 0.000 0.460 230 G N 0.132 109.022 108.800 0.150 0.000 2.630 230 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 230 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 230 G C -1.818 173.231 174.900 0.248 0.000 1.285 230 G CA -1.115 44.022 45.100 0.061 0.000 0.958 230 G HN 0.769 nan 8.290 nan 0.000 0.479 231 T N 0.954 115.669 114.554 0.268 0.000 2.841 231 T HA 0.423 4.773 4.350 -0.000 0.000 0.283 231 T C 0.119 174.921 174.700 0.171 0.000 1.000 231 T CA -0.355 61.807 62.100 0.103 0.000 0.977 231 T CB 1.358 70.221 68.868 -0.009 0.000 0.979 231 T HN 0.351 nan 8.240 nan 0.000 0.446 232 L N 3.853 125.095 121.223 0.031 0.000 2.477 232 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 232 L C 1.110 178.107 176.870 0.211 0.000 1.157 232 L CA -0.530 54.342 54.840 0.053 0.000 0.889 232 L CB 0.057 42.094 42.059 -0.036 0.000 1.158 232 L HN 0.619 nan 8.230 nan 0.000 0.473 233 H N 7.340 126.531 119.070 0.202 0.000 3.004 233 H HA 0.025 4.581 4.556 -0.000 0.000 0.316 233 H C -1.589 173.948 175.328 0.349 0.000 1.014 233 H CA -1.542 54.684 56.048 0.297 0.000 1.454 233 H CB 1.373 31.423 29.762 0.479 0.000 1.472 233 H HN 0.410 nan 8.280 nan 0.000 0.571 234 P HA -0.086 nan 4.420 nan 0.000 0.223 234 P C 1.059 178.569 177.300 0.350 0.000 1.144 234 P CA 1.355 64.661 63.100 0.344 0.000 0.783 234 P CB 0.067 31.653 31.700 -0.190 0.000 0.771 235 G N -2.217 106.862 108.800 0.464 0.000 3.042 235 G HA2 0.058 4.018 3.960 -0.000 0.000 0.212 235 G HA3 0.058 4.018 3.960 -0.000 0.000 0.212 235 G C 0.530 175.094 174.900 -0.559 0.000 1.166 235 G CA -0.008 45.020 45.100 -0.120 0.000 0.767 235 G HN 0.192 nan 8.290 nan 0.000 0.546 236 F N -1.067 118.936 119.950 0.089 0.000 2.899 236 F HA 0.184 4.711 4.527 -0.000 0.000 0.337 236 F C 1.631 177.543 175.800 0.187 0.000 1.129 236 F CA -1.348 56.671 58.000 0.032 0.000 1.128 236 F CB -0.177 38.738 39.000 -0.142 0.000 1.154 236 F HN 0.211 nan 8.300 nan 0.000 0.531 237 Y N -0.407 120.114 120.300 0.369 0.000 2.384 237 Y HA 0.095 4.645 4.550 0.000 0.000 0.289 237 Y C 1.732 177.849 175.900 0.362 0.000 1.152 237 Y CA 1.339 59.656 58.100 0.361 0.000 1.258 237 Y CB -0.995 37.664 38.460 0.333 0.000 0.979 237 Y HN 0.013 nan 8.280 nan 0.000 0.549 238 G N -0.207 108.477 108.800 -0.194 0.000 3.324 238 G HA2 0.240 4.200 3.960 -0.000 0.000 0.251 238 G HA3 0.240 4.200 3.960 -0.000 0.000 0.251 238 G C -0.236 174.675 174.900 0.018 0.000 1.072 238 G CA -0.121 44.933 45.100 -0.077 0.000 0.787 238 G HN 0.270 nan 8.290 nan 0.000 0.537 239 S N 0.396 116.174 115.700 0.131 0.000 2.646 239 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 239 S C 0.559 175.147 174.600 -0.020 0.000 1.222 239 S CA -0.520 57.740 58.200 0.101 0.000 1.014 239 S CB 1.533 64.873 63.200 0.234 0.000 0.991 239 S HN 0.469 nan 8.310 nan 0.000 0.533 240 S N 1.037 116.623 115.700 -0.190 0.000 2.601 240 S HA 0.211 4.681 4.470 -0.000 0.000 0.271 240 S C 1.248 175.342 174.600 -0.843 0.000 1.305 240 S CA -0.847 57.144 58.200 -0.349 0.000 1.022 240 S CB 0.589 63.661 63.200 -0.213 0.000 0.940 240 S HN 0.806 nan 8.310 nan 0.000 0.525 241 R N 1.605 121.518 120.500 -0.978 0.000 2.139 241 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 241 R C 1.388 177.243 176.300 -0.742 0.000 1.145 241 R CA 1.957 57.269 56.100 -1.313 0.000 0.976 241 R CB -0.854 29.163 30.300 -0.471 0.000 0.866 241 R HN 0.804 nan 8.270 nan 0.000 0.449 242 E N 1.175 121.125 120.200 -0.416 0.000 2.118 242 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 242 E C 2.013 178.504 176.600 -0.183 0.000 0.992 242 E CA 1.340 57.611 56.400 -0.215 0.000 0.804 242 E CB -0.124 29.491 29.700 -0.141 0.000 0.741 242 E HN 0.594 nan 8.360 nan 0.000 0.458 243 A N 0.879 123.564 122.820 -0.225 0.000 2.169 243 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 243 A C 0.577 178.178 177.584 0.028 0.000 1.153 243 A CA -0.261 51.739 52.037 -0.062 0.000 0.756 243 A CB -0.359 18.635 19.000 -0.009 0.000 0.813 243 A HN 0.114 nan 8.150 nan 0.000 0.471 244 F N 1.281 121.045 119.950 -0.310 0.000 2.607 244 F HA 0.023 4.550 4.527 0.000 0.000 0.374 244 F C 1.489 176.868 175.800 -0.702 0.000 1.104 244 F CA 0.379 57.916 58.000 -0.772 0.000 1.296 244 F CB 0.720 39.061 39.000 -1.099 0.000 1.085 244 F HN 0.177 nan 8.300 nan 0.000 0.584 245 T N 1.218 115.273 114.554 -0.831 0.000 3.467 245 T HA 0.182 4.532 4.350 -0.000 0.000 0.232 245 T C -0.082 174.693 174.700 0.124 0.000 0.876 245 T CA -0.344 61.588 62.100 -0.280 0.000 0.939 245 T CB -1.122 67.625 68.868 -0.201 0.000 1.165 245 T HN 0.358 nan 8.240 nan 0.000 0.615 246 Y N 0.849 121.243 120.300 0.157 0.000 2.335 246 Y HA 0.242 4.792 4.550 -0.000 0.000 0.348 246 Y C 1.159 177.143 175.900 0.140 0.000 1.280 246 Y CA -1.306 56.917 58.100 0.205 0.000 1.504 246 Y CB 0.480 39.025 38.460 0.142 0.000 1.366 246 Y HN 0.237 nan 8.280 nan 0.000 0.621 247 E N 1.234 121.593 120.200 0.265 0.000 2.324 247 E HA 0.052 4.402 4.350 -0.000 0.000 0.271 247 E C -0.071 176.663 176.600 0.224 0.000 1.028 247 E CA -0.139 56.355 56.400 0.156 0.000 0.890 247 E CB 0.574 30.304 29.700 0.050 0.000 1.004 247 E HN 0.375 nan 8.360 nan 0.000 0.431 248 R N 3.707 124.339 120.500 0.220 0.000 2.362 248 R HA 0.194 4.534 4.340 -0.000 0.000 0.227 248 R C -0.033 176.448 176.300 0.302 0.000 0.905 248 R CA -0.000 56.283 56.100 0.305 0.000 1.067 248 R CB 0.043 30.460 30.300 0.195 0.000 1.078 248 R HN 0.400 nan 8.270 nan 0.000 0.516 249 R N 1.481 122.067 120.500 0.144 0.000 2.234 249 R HA 0.158 4.498 4.340 -0.000 0.000 0.324 249 R C -1.719 174.413 176.300 -0.281 0.000 1.054 249 R CA -1.632 54.435 56.100 -0.055 0.000 0.912 249 R CB 0.787 31.063 30.300 -0.040 0.000 1.030 249 R HN -0.177 nan 8.270 nan 0.000 0.455 250 P HA -0.152 nan 4.420 nan 0.000 0.221 250 P C 0.376 177.446 177.300 -0.383 0.000 1.145 250 P CA 1.034 63.518 63.100 -1.026 0.000 0.795 250 P CB 0.357 31.571 31.700 -0.811 0.000 0.775 251 Q N -1.282 118.385 119.800 -0.221 0.000 2.472 251 Q HA 0.054 4.394 4.340 -0.000 0.000 0.208 251 Q C 0.792 176.762 176.000 -0.050 0.000 0.958 251 Q CA 0.434 56.172 55.803 -0.108 0.000 0.932 251 Q CB -0.289 28.401 28.738 -0.080 0.000 1.007 251 Q HN 0.092 nan 8.270 nan 0.000 0.508 252 S N -0.533 115.147 115.700 -0.033 0.000 2.525 252 S HA 0.146 4.615 4.470 -0.000 0.000 0.290 252 S C 0.706 175.340 174.600 0.058 0.000 1.152 252 S CA -0.690 57.523 58.200 0.022 0.000 1.072 252 S CB 0.977 64.188 63.200 0.017 0.000 1.027 252 S HN 0.037 nan 8.310 nan 0.000 0.500 253 Q N 2.516 122.361 119.800 0.075 0.000 2.364 253 Q HA 0.050 4.390 4.340 -0.000 0.000 0.207 253 Q C 1.680 177.707 176.000 0.044 0.000 0.970 253 Q CA 1.217 57.074 55.803 0.090 0.000 0.888 253 Q CB -0.484 28.337 28.738 0.139 0.000 0.951 253 Q HN 0.773 nan 8.270 nan 0.000 0.469 254 A N -0.270 122.500 122.820 -0.083 0.000 2.307 254 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 254 A C 0.286 177.826 177.584 -0.073 0.000 1.228 254 A CA -0.498 51.408 52.037 -0.217 0.000 0.857 254 A CB -0.450 18.180 19.000 -0.617 0.000 0.897 254 A HN 0.266 nan 8.150 nan 0.000 0.495 255 Y N 0.916 121.155 120.300 -0.102 0.000 2.717 255 Y HA 0.305 4.855 4.550 -0.000 0.000 0.330 255 Y C -0.352 175.502 175.900 -0.075 0.000 1.217 255 Y CA -0.063 57.999 58.100 -0.062 0.000 1.506 255 Y CB -0.054 38.385 38.460 -0.037 0.000 1.268 255 Y HN 0.222 nan 8.280 nan 0.000 0.561 256 I N 9.545 129.743 120.570 -0.620 0.000 2.500 256 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 256 I C -2.362 173.399 176.117 -0.593 0.000 1.063 256 I CA -2.176 58.740 61.300 -0.640 0.000 1.062 256 I CB 2.218 39.909 38.000 -0.514 0.000 1.223 256 I HN 0.500 nan 8.210 nan 0.000 0.435 257 P HA 0.120 nan 4.420 nan 0.000 0.274 257 P C 0.036 177.312 177.300 -0.040 0.000 1.246 257 P CA -0.397 62.548 63.100 -0.259 0.000 0.795 257 P CB 1.108 32.708 31.700 -0.167 0.000 1.006 258 K N 0.909 121.323 120.400 0.023 0.000 2.281 258 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 258 K C 0.976 177.577 176.600 0.002 0.000 1.046 258 K CA 1.517 57.819 56.287 0.025 0.000 0.938 258 K CB -0.781 31.730 32.500 0.017 0.000 0.737 258 K HN 0.599 nan 8.250 nan 0.000 0.458 259 D N -0.035 120.363 120.400 -0.004 0.000 2.342 259 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 259 D C -0.021 176.275 176.300 -0.007 0.000 1.101 259 D CA -0.032 53.962 54.000 -0.011 0.000 0.837 259 D CB 0.038 40.832 40.800 -0.010 0.000 0.938 259 D HN 0.105 nan 8.370 nan 0.000 0.508 260 E N -0.487 119.718 120.200 0.008 0.000 2.336 260 E HA 0.647 4.997 4.350 -0.000 0.000 0.267 260 E C -0.399 176.281 176.600 0.132 0.000 0.906 260 E CA -1.245 55.163 56.400 0.013 0.000 0.781 260 E CB 2.244 31.904 29.700 -0.066 0.000 1.261 260 E HN 0.176 nan 8.360 nan 0.000 0.436 261 G N 1.600 110.479 108.800 0.132 0.000 2.931 261 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.675 261 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.675 261 G C -0.573 174.467 174.900 0.234 0.000 1.339 261 G CA -0.671 44.624 45.100 0.326 0.000 0.866 261 G HN 0.516 nan 8.290 nan 0.000 0.616 262 D N 0.322 120.832 120.400 0.184 0.000 2.468 262 D HA 0.280 4.920 4.640 -0.000 0.000 0.243 262 D C 0.725 176.778 176.300 -0.412 0.000 0.994 262 D CA 1.304 55.217 54.000 -0.145 0.000 0.932 262 D CB 0.313 41.117 40.800 0.006 0.000 1.078 262 D HN 0.350 nan 8.370 nan 0.000 0.473 263 F N -1.338 118.737 119.950 0.207 0.000 2.692 263 F HA 0.345 4.872 4.527 -0.000 0.000 0.320 263 F C -0.915 174.493 175.800 -0.654 0.000 1.123 263 F CA -1.340 56.555 58.000 -0.175 0.000 0.961 263 F CB 1.579 40.313 39.000 -0.444 0.000 1.383 263 F HN -0.285 nan 8.300 nan 0.000 0.483 264 Y N 1.721 121.483 120.300 -0.896 0.000 2.417 264 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 264 Y C -1.246 174.440 175.900 -0.357 0.000 0.961 264 Y CA -0.985 56.613 58.100 -0.837 0.000 1.215 264 Y CB 0.245 37.877 38.460 -1.380 0.000 1.120 264 Y HN 0.388 nan 8.280 nan 0.000 0.499 265 Y N 5.123 125.208 120.300 -0.358 0.000 2.307 265 Y HA 0.366 4.916 4.550 0.000 0.000 0.324 265 Y C -0.148 175.639 175.900 -0.188 0.000 1.238 265 Y CA -0.729 57.283 58.100 -0.147 0.000 1.280 265 Y CB 0.776 39.194 38.460 -0.069 0.000 1.248 265 Y HN 0.417 nan 8.280 nan 0.000 0.508 266 L N 1.504 122.846 121.223 0.199 0.000 2.371 266 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 266 L C 1.404 178.385 176.870 0.185 0.000 1.124 266 L CA 0.055 55.004 54.840 0.182 0.000 0.816 266 L CB 1.036 43.193 42.059 0.163 0.000 1.129 266 L HN 1.021 nan 8.230 nan 0.000 0.448 267 G N 1.526 110.420 108.800 0.156 0.000 2.572 267 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 267 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 267 G C 1.192 176.271 174.900 0.298 0.000 1.133 267 G CA 0.537 45.740 45.100 0.172 0.000 0.791 267 G HN 0.848 nan 8.290 nan 0.000 0.538 268 G N -0.679 108.270 108.800 0.247 0.000 3.026 268 G HA2 0.312 4.272 3.960 -0.000 0.000 0.208 268 G HA3 0.312 4.272 3.960 -0.000 0.000 0.208 268 G C -0.203 174.899 174.900 0.336 0.000 1.169 268 G CA -0.350 44.889 45.100 0.233 0.000 0.788 268 G HN 0.334 nan 8.290 nan 0.000 0.533 269 F N 0.998 121.089 119.950 0.234 0.000 3.395 269 F HA 0.445 4.972 4.527 -0.000 0.000 0.382 269 F C -1.499 174.440 175.800 0.231 0.000 1.264 269 F CA -1.670 56.440 58.000 0.183 0.000 1.277 269 F CB 0.756 39.906 39.000 0.250 0.000 1.780 269 F HN 0.043 nan 8.300 nan 0.000 0.691 270 F N 2.917 123.074 119.950 0.346 0.000 2.685 270 F HA 1.032 5.559 4.527 -0.000 0.000 0.315 270 F C -0.437 175.019 175.800 -0.573 0.000 1.126 270 F CA -0.648 57.227 58.000 -0.209 0.000 0.950 270 F CB 1.593 40.462 39.000 -0.217 0.000 1.360 270 F HN 0.506 nan 8.300 nan 0.000 0.469 271 G N -0.886 107.198 108.800 -1.194 0.000 2.348 271 G HA2 0.690 4.650 3.960 -0.000 0.000 0.296 271 G HA3 0.690 4.650 3.960 -0.000 0.000 0.296 271 G C -0.816 173.701 174.900 -0.638 0.000 1.258 271 G CA 0.053 44.631 45.100 -0.871 0.000 0.868 271 G HN 2.161 nan 8.290 nan 0.000 0.488 272 G N -1.267 107.498 108.800 -0.058 0.000 2.356 272 G HA2 0.583 4.543 3.960 -0.000 0.000 0.266 272 G HA3 0.583 4.543 3.960 -0.000 0.000 0.266 272 G C 0.125 175.205 174.900 0.301 0.000 1.312 272 G CA 0.813 46.043 45.100 0.216 0.000 0.922 272 G HN 2.174 nan 8.290 nan 0.000 0.480 273 S N -0.594 115.225 115.700 0.198 0.000 2.584 273 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 273 S C 1.616 176.191 174.600 -0.041 0.000 1.346 273 S CA 0.260 58.440 58.200 -0.033 0.000 1.018 273 S CB 1.480 64.628 63.200 -0.087 0.000 0.899 273 S HN 1.399 nan 8.310 nan 0.000 0.542 274 V N 1.808 121.669 119.914 -0.089 0.000 2.332 274 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 274 V C 2.932 179.001 176.094 -0.041 0.000 1.055 274 V CA 2.403 64.663 62.300 -0.068 0.000 1.038 274 V CB -1.350 30.453 31.823 -0.033 0.000 0.651 274 V HN 1.032 nan 8.190 nan 0.000 0.450 275 Q N -0.269 119.511 119.800 -0.033 0.000 2.061 275 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 275 Q C 2.249 178.238 176.000 -0.019 0.000 0.984 275 Q CA 1.911 57.703 55.803 -0.018 0.000 0.846 275 Q CB -0.105 28.626 28.738 -0.012 0.000 0.902 275 Q HN 0.595 nan 8.270 nan 0.000 0.421 276 E N -0.133 120.061 120.200 -0.010 0.000 2.106 276 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 276 E C 2.171 178.742 176.600 -0.048 0.000 0.984 276 E CA 1.009 57.408 56.400 -0.002 0.000 0.806 276 E CB -0.119 29.603 29.700 0.037 0.000 0.750 276 E HN 0.269 nan 8.360 nan 0.000 0.458 277 V N 1.451 121.335 119.914 -0.050 0.000 2.427 277 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 277 V C 2.347 178.385 176.094 -0.094 0.000 1.051 277 V CA 1.629 63.891 62.300 -0.063 0.000 1.048 277 V CB -0.430 31.355 31.823 -0.062 0.000 0.666 277 V HN 0.251 nan 8.190 nan 0.000 0.456 278 Q N -0.617 119.138 119.800 -0.075 0.000 2.172 278 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 278 Q C 2.476 178.413 176.000 -0.105 0.000 0.964 278 Q CA 1.135 56.898 55.803 -0.067 0.000 0.855 278 Q CB -0.125 28.600 28.738 -0.021 0.000 0.918 278 Q HN 0.568 nan 8.270 nan 0.000 0.444 279 R N 0.380 120.813 120.500 -0.110 0.000 2.075 279 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 279 R C 2.338 178.449 176.300 -0.314 0.000 1.126 279 R CA 0.922 56.948 56.100 -0.125 0.000 0.963 279 R CB -0.278 29.994 30.300 -0.046 0.000 0.858 279 R HN 0.250 nan 8.270 nan 0.000 0.435 280 L N 0.820 121.736 121.223 -0.512 0.000 2.027 280 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 280 L C 2.380 178.855 176.870 -0.657 0.000 1.074 280 L CA 2.074 56.276 54.840 -1.063 0.000 0.745 280 L CB -0.534 40.987 42.059 -0.896 0.000 0.898 280 L HN 0.318 nan 8.230 nan 0.000 0.433 281 T N -2.833 111.502 114.554 -0.366 0.000 2.833 281 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 281 T C 1.994 176.593 174.700 -0.167 0.000 1.054 281 T CA 1.314 63.273 62.100 -0.235 0.000 1.135 281 T CB -0.456 68.336 68.868 -0.127 0.000 0.869 281 T HN 0.392 nan 8.240 nan 0.000 0.466 282 R N 1.159 121.569 120.500 -0.151 0.000 2.075 282 R HA 0.134 4.474 4.340 -0.000 0.000 0.232 282 R C 2.755 179.020 176.300 -0.058 0.000 1.126 282 R CA 1.197 57.258 56.100 -0.066 0.000 0.963 282 R CB -0.709 29.558 30.300 -0.055 0.000 0.858 282 R HN 0.473 nan 8.270 nan 0.000 0.435 283 A N 0.371 123.112 122.820 -0.132 0.000 1.902 283 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 283 A C 2.440 179.981 177.584 -0.071 0.000 1.181 283 A CA 1.562 53.559 52.037 -0.066 0.000 0.623 283 A CB -0.874 18.115 19.000 -0.018 0.000 0.818 283 A HN 0.579 nan 8.150 nan 0.000 0.443 284 C N -1.848 117.357 119.300 -0.157 0.000 2.446 284 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 284 C C 2.626 177.510 174.990 -0.177 0.000 1.275 284 C CA 1.189 60.113 59.018 -0.158 0.000 1.727 284 C CB -1.476 26.142 27.740 -0.203 0.000 2.010 284 C HN 0.829 nan 8.230 nan 0.000 0.486 285 H N 1.095 120.046 119.070 -0.199 0.000 2.319 285 H HA -0.141 4.415 4.556 0.000 0.000 0.299 285 H C 2.238 177.482 175.328 -0.140 0.000 1.092 285 H CA 1.969 57.914 56.048 -0.171 0.000 1.302 285 H CB -0.281 29.403 29.762 -0.130 0.000 1.373 285 H HN 0.534 nan 8.280 nan 0.000 0.497 286 Q N -0.535 119.166 119.800 -0.165 0.000 2.079 286 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 286 Q C 2.544 178.450 176.000 -0.156 0.000 0.974 286 Q CA 1.102 56.798 55.803 -0.179 0.000 0.840 286 Q CB -0.104 28.596 28.738 -0.062 0.000 0.898 286 Q HN 0.601 nan 8.270 nan 0.000 0.430 287 A N 0.793 123.545 122.820 -0.114 0.000 1.930 287 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 287 A C 2.032 179.544 177.584 -0.121 0.000 1.175 287 A CA 1.194 53.206 52.037 -0.042 0.000 0.627 287 A CB -0.398 18.668 19.000 0.109 0.000 0.815 287 A HN 0.273 nan 8.150 nan 0.000 0.443 288 M N -1.312 118.076 119.600 -0.353 0.000 2.254 288 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 288 M C 2.261 178.442 176.300 -0.198 0.000 1.066 288 M CA 1.220 56.309 55.300 -0.351 0.000 1.123 288 M CB -0.406 31.931 32.600 -0.438 0.000 1.388 288 M HN 0.421 nan 8.290 nan 0.000 0.425 289 M N -0.522 118.927 119.600 -0.253 0.000 2.132 289 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 289 M C 2.153 178.386 176.300 -0.112 0.000 1.065 289 M CA 1.148 56.324 55.300 -0.207 0.000 1.122 289 M CB -0.401 32.027 32.600 -0.287 0.000 1.365 289 M HN 0.093 nan 8.290 nan 0.000 0.411 290 V N 0.447 120.309 119.914 -0.088 0.000 2.343 290 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 290 V C 1.696 177.781 176.094 -0.015 0.000 1.051 290 V CA 1.946 64.222 62.300 -0.040 0.000 1.036 290 V CB -0.714 31.099 31.823 -0.018 0.000 0.654 290 V HN 0.374 nan 8.190 nan 0.000 0.451 291 D N -0.561 119.843 120.400 0.007 0.000 2.117 291 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 291 D C 2.211 178.516 176.300 0.009 0.000 0.987 291 D CA 1.492 55.513 54.000 0.035 0.000 0.829 291 D CB -0.220 40.643 40.800 0.104 0.000 0.961 291 D HN 0.518 nan 8.370 nan 0.000 0.460 292 Q N 0.033 119.825 119.800 -0.012 0.000 2.084 292 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 292 Q C 1.979 177.968 176.000 -0.019 0.000 0.978 292 Q CA 1.646 57.439 55.803 -0.017 0.000 0.844 292 Q CB -0.108 28.607 28.738 -0.037 0.000 0.898 292 Q HN 0.230 nan 8.270 nan 0.000 0.426 293 A N 0.680 123.485 122.820 -0.026 0.000 2.019 293 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 293 A C 1.334 178.909 177.584 -0.015 0.000 1.164 293 A CA 1.549 53.572 52.037 -0.022 0.000 0.644 293 A CB -0.502 18.482 19.000 -0.027 0.000 0.805 293 A HN 0.582 nan 8.150 nan 0.000 0.449 294 N N -0.805 117.888 118.700 -0.012 0.000 2.322 294 N HA 0.285 5.025 4.740 -0.000 0.000 0.194 294 N C 0.692 176.197 175.510 -0.009 0.000 1.126 294 N CA 0.234 53.278 53.050 -0.010 0.000 0.845 294 N CB 0.174 38.657 38.487 -0.008 0.000 0.976 294 N HN 0.547 nan 8.380 nan 0.000 0.475 295 G N 2.022 110.818 108.800 -0.007 0.000 2.295 295 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 295 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 295 G C -0.252 174.647 174.900 -0.001 0.000 1.055 295 G CA 0.238 45.335 45.100 -0.005 0.000 0.922 295 G HN 0.420 nan 8.290 nan 0.000 0.503 296 I N -1.174 119.400 120.570 0.007 0.000 2.722 296 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 296 I C -1.221 174.918 176.117 0.037 0.000 1.161 296 I CA -1.313 59.995 61.300 0.013 0.000 1.032 296 I CB 2.115 40.118 38.000 0.006 0.000 1.244 296 I HN 0.084 nan 8.210 nan 0.000 0.421 297 E N 5.907 126.131 120.200 0.040 0.000 2.191 297 E HA 0.649 4.999 4.350 -0.000 0.000 0.263 297 E C -0.762 175.866 176.600 0.047 0.000 0.881 297 E CA -0.532 55.918 56.400 0.083 0.000 0.757 297 E CB 1.871 31.633 29.700 0.103 0.000 1.147 297 E HN 0.697 nan 8.360 nan 0.000 0.414 298 A N 3.854 126.723 122.820 0.081 0.000 2.561 298 A HA 0.014 4.334 4.320 -0.000 0.000 0.234 298 A C 1.494 178.965 177.584 -0.190 0.000 1.055 298 A CA 0.466 52.486 52.037 -0.028 0.000 0.756 298 A CB 0.402 19.376 19.000 -0.044 0.000 0.986 298 A HN 0.876 nan 8.150 nan 0.000 0.505 299 V N 2.179 121.960 119.914 -0.221 0.000 2.317 299 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 299 V C 1.129 176.696 176.094 -0.878 0.000 1.065 299 V CA 2.347 64.371 62.300 -0.460 0.000 1.049 299 V CB -0.371 31.270 31.823 -0.304 0.000 0.651 299 V HN 0.877 nan 8.190 nan 0.000 0.450 300 W N -0.292 120.851 121.300 -0.261 0.000 2.357 300 W HA 0.403 5.063 4.660 -0.000 0.000 0.386 300 W C 1.126 177.528 176.519 -0.194 0.000 0.889 300 W CA -0.151 57.038 57.345 -0.260 0.000 2.425 300 W CB 0.036 29.510 29.460 0.023 0.000 1.244 300 W HN 0.437 nan 8.180 nan 0.000 0.646 301 H N -0.354 118.840 119.070 0.206 0.000 1.452 301 H HA -0.355 4.201 4.556 -0.000 0.000 0.090 301 H C 1.441 176.932 175.328 0.272 0.000 0.968 301 H CA 1.791 57.960 56.048 0.201 0.000 1.901 301 H CB -1.685 28.160 29.762 0.139 0.000 2.257 301 H HN 0.222 nan 8.280 nan 0.000 0.961 302 D N 1.217 121.820 120.400 0.339 0.000 2.133 302 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 302 D C 1.800 178.190 176.300 0.150 0.000 0.997 302 D CA 2.067 56.176 54.000 0.182 0.000 0.840 302 D CB -0.591 40.247 40.800 0.063 0.000 0.947 302 D HN 0.718 nan 8.370 nan 0.000 0.452 303 E N 0.238 120.547 120.200 0.180 0.000 2.110 303 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 303 E C 1.629 178.277 176.600 0.080 0.000 0.988 303 E CA 1.214 57.683 56.400 0.114 0.000 0.804 303 E CB 0.011 29.820 29.700 0.182 0.000 0.745 303 E HN 0.227 nan 8.360 nan 0.000 0.458 304 S N -0.339 115.451 115.700 0.150 0.000 2.368 304 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 304 S C 1.581 176.124 174.600 -0.094 0.000 1.029 304 S CA 1.343 59.575 58.200 0.053 0.000 0.988 304 S CB -0.347 62.856 63.200 0.005 0.000 0.838 304 S HN 0.460 nan 8.310 nan 0.000 0.462 305 H N 0.656 119.733 119.070 0.010 0.000 2.395 305 H HA 0.094 4.650 4.556 -0.000 0.000 0.299 305 H C 2.026 177.318 175.328 -0.059 0.000 1.070 305 H CA 1.064 57.099 56.048 -0.022 0.000 1.356 305 H CB -0.289 29.454 29.762 -0.032 0.000 1.401 305 H HN 0.177 nan 8.280 nan 0.000 0.524 306 L N 0.683 121.900 121.223 -0.009 0.000 2.042 306 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 306 L C 1.706 178.531 176.870 -0.075 0.000 1.076 306 L CA 1.699 56.456 54.840 -0.137 0.000 0.749 306 L CB -0.552 41.358 42.059 -0.249 0.000 0.893 306 L HN 0.258 nan 8.230 nan 0.000 0.432 307 N N -0.177 118.482 118.700 -0.068 0.000 2.166 307 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 307 N C 1.842 177.285 175.510 -0.112 0.000 1.019 307 N CA 1.318 54.339 53.050 -0.048 0.000 0.856 307 N CB -0.066 38.356 38.487 -0.107 0.000 0.993 307 N HN 0.285 nan 8.380 nan 0.000 0.426 308 K N 0.776 121.099 120.400 -0.127 0.000 2.057 308 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 308 K C 1.972 178.552 176.600 -0.033 0.000 1.050 308 K CA 1.016 57.224 56.287 -0.132 0.000 0.935 308 K CB -0.735 31.706 32.500 -0.098 0.000 0.715 308 K HN 0.163 nan 8.250 nan 0.000 0.439 309 Y N 0.690 120.944 120.300 -0.077 0.000 2.145 309 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 309 Y C 1.580 177.480 175.900 -0.000 0.000 1.145 309 Y CA 1.844 59.934 58.100 -0.016 0.000 1.148 309 Y CB -0.058 38.321 38.460 -0.136 0.000 0.981 309 Y HN 0.004 nan 8.280 nan 0.000 0.507 310 L N -0.392 120.830 121.223 -0.002 0.000 2.376 310 L HA -0.146 4.194 4.340 -0.000 0.000 0.219 310 L C 2.161 178.955 176.870 -0.126 0.000 1.133 310 L CA 0.476 55.231 54.840 -0.142 0.000 0.816 310 L CB -0.457 41.347 42.059 -0.424 0.000 0.933 310 L HN 0.338 nan 8.230 nan 0.000 0.449 311 L N -0.342 120.820 121.223 -0.102 0.000 2.072 311 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 311 L C 2.570 179.285 176.870 -0.259 0.000 1.079 311 L CA 1.622 56.379 54.840 -0.139 0.000 0.752 311 L CB -0.397 41.558 42.059 -0.172 0.000 0.906 311 L HN 0.058 nan 8.230 nan 0.000 0.436 312 R N -0.848 119.473 120.500 -0.299 0.000 2.246 312 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 312 R C -0.087 175.764 176.300 -0.747 0.000 0.984 312 R CA 0.357 56.176 56.100 -0.468 0.000 1.015 312 R CB -0.585 29.441 30.300 -0.457 0.000 0.930 312 R HN 0.507 nan 8.270 nan 0.000 0.475 313 H N 0.602 119.370 119.070 -0.504 0.000 2.854 313 H HA 0.239 4.795 4.556 -0.000 0.000 0.275 313 H C -0.545 174.544 175.328 -0.399 0.000 1.198 313 H CA -0.707 55.050 56.048 -0.486 0.000 1.489 313 H CB 0.821 30.144 29.762 -0.731 0.000 1.519 313 H HN -0.354 nan 8.280 nan 0.000 0.503 314 K N 3.858 124.020 120.400 -0.396 0.000 2.472 314 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 314 K C -2.315 174.180 176.600 -0.175 0.000 1.028 314 K CA -1.400 54.541 56.287 -0.578 0.000 1.045 314 K CB 0.186 31.880 32.500 -1.342 0.000 0.902 314 K HN 0.462 nan 8.250 nan 0.000 0.478 315 P HA 0.021 nan 4.420 nan 0.000 0.271 315 P C 0.509 178.039 177.300 0.382 0.000 1.218 315 P CA -0.103 63.112 63.100 0.192 0.000 0.780 315 P CB 0.453 32.246 31.700 0.154 0.000 0.901 316 T N -1.105 113.613 114.554 0.273 0.000 3.113 316 T HA 0.125 4.475 4.350 -0.000 0.000 0.256 316 T C 0.558 175.384 174.700 0.211 0.000 1.131 316 T CA 0.584 62.843 62.100 0.265 0.000 1.074 316 T CB -0.033 68.953 68.868 0.197 0.000 0.944 316 T HN 0.383 nan 8.240 nan 0.000 0.516 317 K N 0.144 120.663 120.400 0.199 0.000 2.546 317 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 317 K C -1.983 174.674 176.600 0.096 0.000 0.937 317 K CA -0.807 55.527 56.287 0.077 0.000 0.833 317 K CB 3.168 35.637 32.500 -0.051 0.000 1.378 317 K HN -0.102 nan 8.250 nan 0.000 0.432 318 V N 3.408 123.313 119.914 -0.015 0.000 2.588 318 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 318 V C -0.516 175.421 176.094 -0.263 0.000 1.042 318 V CA -0.935 61.343 62.300 -0.036 0.000 0.877 318 V CB 1.628 33.420 31.823 -0.053 0.000 0.996 318 V HN 0.559 nan 8.190 nan 0.000 0.425 319 L N 3.939 124.961 121.223 -0.335 0.000 2.312 319 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 319 L C 0.944 177.535 176.870 -0.465 0.000 1.070 319 L CA -0.153 54.342 54.840 -0.574 0.000 0.805 319 L CB 1.712 43.244 42.059 -0.878 0.000 1.174 319 L HN 0.841 nan 8.230 nan 0.000 0.434 320 S N 2.328 117.671 115.700 -0.594 0.000 2.617 320 S HA 0.228 4.698 4.470 -0.000 0.000 0.259 320 S C -1.938 172.419 174.600 -0.405 0.000 1.301 320 S CA -1.022 56.643 58.200 -0.892 0.000 0.984 320 S CB 0.602 62.659 63.200 -1.906 0.000 0.954 320 S HN 0.446 nan 8.310 nan 0.000 0.572 321 P HA 0.010 nan 4.420 nan 0.000 0.231 321 P C 0.733 178.009 177.300 -0.041 0.000 1.158 321 P CA 0.786 63.852 63.100 -0.056 0.000 0.763 321 P CB -0.112 31.588 31.700 -0.000 0.000 0.805 322 E N -1.486 118.586 120.200 -0.214 0.000 2.209 322 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 322 E C 0.961 177.412 176.600 -0.248 0.000 0.993 322 E CA 1.079 57.311 56.400 -0.281 0.000 0.819 322 E CB -0.505 29.000 29.700 -0.325 0.000 0.745 322 E HN 0.448 nan 8.360 nan 0.000 0.477 323 Y N -0.243 120.025 120.300 -0.053 0.000 2.546 323 Y HA 0.215 4.765 4.550 -0.000 0.000 0.287 323 Y C 0.661 176.777 175.900 0.361 0.000 1.158 323 Y CA 0.395 58.545 58.100 0.084 0.000 1.307 323 Y CB 0.564 38.892 38.460 -0.219 0.000 1.036 323 Y HN -0.063 nan 8.280 nan 0.000 0.532 324 L N 0.359 121.799 121.223 0.363 0.000 2.727 324 L HA 0.197 4.537 4.340 -0.000 0.000 0.255 324 L C -1.693 175.331 176.870 0.256 0.000 0.983 324 L CA -0.297 54.749 54.840 0.343 0.000 0.945 324 L CB 0.803 43.092 42.059 0.384 0.000 1.242 324 L HN 0.146 nan 8.230 nan 0.000 0.449 325 W N 4.182 125.429 121.300 -0.088 0.000 2.975 325 W HA 0.447 5.107 4.660 -0.000 0.000 0.342 325 W C -1.526 174.909 176.519 -0.141 0.000 1.168 325 W CA -0.414 56.863 57.345 -0.114 0.000 1.141 325 W CB 2.292 31.657 29.460 -0.157 0.000 1.445 325 W HN 0.375 nan 8.180 nan 0.000 0.560 326 D N 2.805 122.828 120.400 -0.629 0.000 2.389 326 D HA 0.070 4.710 4.640 -0.000 0.000 0.256 326 D C 0.585 176.676 176.300 -0.348 0.000 1.239 326 D CA -0.103 53.665 54.000 -0.387 0.000 0.925 326 D CB 1.544 42.119 40.800 -0.375 0.000 1.145 326 D HN 0.521 nan 8.370 nan 0.000 0.542 327 Q N 2.452 122.252 119.800 0.001 0.000 2.167 327 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 327 Q C 1.620 177.668 176.000 0.080 0.000 0.970 327 Q CA 1.279 57.182 55.803 0.166 0.000 0.855 327 Q CB 0.332 29.163 28.738 0.155 0.000 0.911 327 Q HN 0.600 nan 8.270 nan 0.000 0.438 328 Q N -0.347 119.459 119.800 0.010 0.000 2.050 328 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 328 Q C 1.963 177.958 176.000 -0.008 0.000 0.980 328 Q CA 1.129 56.939 55.803 0.012 0.000 0.840 328 Q CB -0.047 28.688 28.738 -0.003 0.000 0.898 328 Q HN 0.433 nan 8.270 nan 0.000 0.424 329 L N 0.193 121.374 121.223 -0.069 0.000 2.209 329 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 329 L C 1.458 178.272 176.870 -0.093 0.000 1.094 329 L CA 1.261 56.048 54.840 -0.088 0.000 0.790 329 L CB -0.084 41.893 42.059 -0.137 0.000 0.932 329 L HN 0.363 nan 8.230 nan 0.000 0.447 330 L N -1.419 119.726 121.223 -0.131 0.000 2.858 330 L HA 0.351 4.691 4.340 -0.000 0.000 0.251 330 L C 1.202 178.247 176.870 0.292 0.000 1.149 330 L CA 0.293 55.109 54.840 -0.040 0.000 0.955 330 L CB 0.265 42.038 42.059 -0.476 0.000 1.289 330 L HN 0.330 nan 8.230 nan 0.000 0.542 331 G N 0.736 109.712 108.800 0.294 0.000 2.552 331 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.265 331 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.265 331 G C -1.119 174.133 174.900 0.586 0.000 1.234 331 G CA 0.122 45.448 45.100 0.378 0.000 0.944 331 G HN 0.193 nan 8.290 nan 0.000 0.568 332 W N 3.263 124.699 121.300 0.227 0.000 2.330 332 W HA 0.535 5.195 4.660 -0.000 0.000 0.286 332 W C -1.922 174.612 176.519 0.024 0.000 1.019 332 W CA -1.950 55.441 57.345 0.076 0.000 1.485 332 W CB -0.070 29.405 29.460 0.025 0.000 1.457 332 W HN 0.724 nan 8.180 nan 0.000 0.359 333 P HA 0.227 nan 4.420 nan 0.000 0.272 333 P C 0.684 178.074 177.300 0.150 0.000 1.223 333 P CA 0.119 63.353 63.100 0.223 0.000 0.784 333 P CB 1.264 33.114 31.700 0.249 0.000 0.923 334 A N 2.235 125.092 122.820 0.063 0.000 1.978 334 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 334 A C 2.121 179.714 177.584 0.015 0.000 1.170 334 A CA 1.702 53.738 52.037 -0.001 0.000 0.636 334 A CB -1.378 17.610 19.000 -0.020 0.000 0.810 334 A HN 0.437 nan 8.150 nan 0.000 0.448 335 V N -0.185 119.749 119.914 0.034 0.000 2.688 335 V HA -0.034 4.086 4.120 -0.000 0.000 0.256 335 V C 0.669 176.788 176.094 0.041 0.000 1.084 335 V CA 1.110 63.408 62.300 -0.003 0.000 1.103 335 V CB -0.419 31.421 31.823 0.028 0.000 0.688 335 V HN 0.445 nan 8.190 nan 0.000 0.480 336 L N 0.904 122.159 121.223 0.052 0.000 2.272 336 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 336 L C 1.353 178.350 176.870 0.212 0.000 1.045 336 L CA -0.204 54.663 54.840 0.045 0.000 0.842 336 L CB 0.922 42.814 42.059 -0.278 0.000 1.224 336 L HN 0.110 nan 8.230 nan 0.000 0.430 337 R N 1.516 122.109 120.500 0.155 0.000 2.193 337 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 337 R C -0.060 176.378 176.300 0.229 0.000 1.055 337 R CA 0.788 56.983 56.100 0.159 0.000 0.995 337 R CB 0.197 30.541 30.300 0.073 0.000 0.893 337 R HN 0.510 nan 8.270 nan 0.000 0.459 338 K N 0.426 120.901 120.400 0.125 0.000 2.527 338 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 338 K C -1.277 175.173 176.600 -0.250 0.000 0.937 338 K CA -0.592 55.705 56.287 0.016 0.000 0.826 338 K CB 2.522 35.012 32.500 -0.016 0.000 1.359 338 K HN -0.127 nan 8.250 nan 0.000 0.434 339 L N 3.709 124.681 121.223 -0.419 0.000 2.324 339 L HA 0.433 4.772 4.340 -0.000 0.000 0.274 339 L C 0.853 177.540 176.870 -0.303 0.000 1.012 339 L CA -0.454 54.078 54.840 -0.513 0.000 0.859 339 L CB 1.077 42.653 42.059 -0.805 0.000 1.224 339 L HN 0.546 nan 8.230 nan 0.000 0.429 340 R N 2.398 122.754 120.500 -0.239 0.000 2.112 340 R HA 0.170 4.510 4.340 -0.000 0.000 0.216 340 R C -0.074 176.243 176.300 0.028 0.000 1.080 340 R CA 0.824 56.835 56.100 -0.148 0.000 0.996 340 R CB 0.469 30.602 30.300 -0.278 0.000 0.902 340 R HN 0.330 nan 8.270 nan 0.000 0.449 341 F N 1.735 121.578 119.950 -0.178 0.000 2.617 341 F HA 0.291 4.818 4.527 0.000 0.000 0.325 341 F C -0.880 174.837 175.800 -0.138 0.000 1.179 341 F CA -0.744 57.105 58.000 -0.253 0.000 0.965 341 F CB 1.836 40.703 39.000 -0.220 0.000 1.232 341 F HN -0.119 nan 8.300 nan 0.000 0.461 342 T N 2.435 116.742 114.554 -0.411 0.000 2.906 342 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 342 T C -0.323 174.140 174.700 -0.395 0.000 1.075 342 T CA -0.882 61.034 62.100 -0.307 0.000 1.005 342 T CB 1.657 70.441 68.868 -0.140 0.000 1.136 342 T HN 0.794 nan 8.240 nan 0.000 0.498 343 A N 1.327 123.979 122.820 -0.282 0.000 2.445 343 A HA 0.585 4.905 4.320 -0.000 0.000 0.242 343 A C 0.153 177.645 177.584 -0.153 0.000 1.075 343 A CA -0.553 51.335 52.037 -0.247 0.000 0.777 343 A CB -0.056 18.827 19.000 -0.196 0.000 1.013 343 A HN 0.884 nan 8.150 nan 0.000 0.493 344 V N 5.229 125.072 119.914 -0.118 0.000 2.394 344 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 344 V C -1.239 174.888 176.094 0.054 0.000 1.031 344 V CA -0.928 61.377 62.300 0.009 0.000 0.881 344 V CB 0.887 32.789 31.823 0.132 0.000 0.982 344 V HN 1.025 nan 8.190 nan 0.000 0.451 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.137 63.100 0.061 0.000 0.800 345 P CB 0.000 31.725 31.700 0.041 0.000 0.726