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 2rix_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVGAXXXX XXXXMRRMEM ISDFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.797 175.800 -0.006 0.000 0.967 62 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 62 F CB 0.000 39.001 39.000 0.001 0.000 1.145 63 M N 7.735 126.808 119.600 -0.877 0.000 2.134 63 M HA 0.624 5.078 4.480 -0.043 0.000 0.310 63 M C -1.346 174.427 176.300 -0.878 0.000 0.966 63 M CA -0.769 54.152 55.300 -0.632 0.000 0.922 63 M CB 1.147 33.530 32.600 -0.362 0.000 1.537 63 M HN 0.592 nan 8.290 nan 0.000 0.424 64 V N 2.264 121.883 119.914 -0.492 0.000 3.376 64 V HA 0.492 4.586 4.120 -0.043 0.000 0.303 64 V C 0.454 176.452 176.094 -0.160 0.000 1.100 64 V CA -0.600 61.557 62.300 -0.238 0.000 1.126 64 V CB 0.446 32.271 31.823 0.003 0.000 1.085 64 V HN 0.887 nan 8.190 nan 0.000 0.480 65 S N 2.192 117.855 115.700 -0.062 0.000 2.549 65 S HA 0.348 4.792 4.470 -0.043 0.000 0.286 65 S C 0.070 174.656 174.600 -0.023 0.000 1.314 65 S CA -0.371 57.809 58.200 -0.034 0.000 1.062 65 S CB -0.160 63.044 63.200 0.006 0.000 0.865 65 S HN 0.587 nan 8.310 nan 0.000 0.498 66 L N 5.116 126.328 121.223 -0.018 0.000 2.483 66 L HA 0.191 4.506 4.340 -0.043 0.000 0.275 66 L C -1.359 175.524 176.870 0.022 0.000 1.220 66 L CA -1.304 53.539 54.840 0.005 0.000 0.833 66 L CB -0.287 41.784 42.059 0.020 0.000 1.102 66 L HN 0.471 nan 8.230 nan 0.000 0.490 67 P HA 0.108 nan 4.420 nan 0.000 0.276 67 P C -0.837 176.488 177.300 0.043 0.000 1.261 67 P CA -0.821 62.298 63.100 0.033 0.000 0.800 67 P CB 0.530 32.249 31.700 0.032 0.000 1.066 68 R N 1.246 121.764 120.500 0.031 0.000 2.583 68 R HA 0.180 4.494 4.340 -0.043 0.000 0.274 68 R C -0.530 175.796 176.300 0.043 0.000 0.998 68 R CA 0.647 56.762 56.100 0.025 0.000 1.081 68 R CB -0.181 30.123 30.300 0.008 0.000 0.940 68 R HN 0.458 nan 8.270 nan 0.000 0.413 69 M N 4.302 123.931 119.600 0.048 0.000 2.378 69 M HA 0.266 4.720 4.480 -0.043 0.000 0.289 69 M C -1.389 174.886 176.300 -0.042 0.000 1.136 69 M CA -1.015 54.345 55.300 0.100 0.000 0.917 69 M CB 2.665 35.444 32.600 0.300 0.000 1.669 69 M HN 0.273 nan 8.290 nan 0.000 0.461 70 V N 4.006 123.908 119.914 -0.020 0.000 2.347 70 V HA 0.619 4.713 4.120 -0.043 0.000 0.280 70 V C -1.180 174.897 176.094 -0.027 0.000 1.021 70 V CA -0.445 61.774 62.300 -0.134 0.000 0.847 70 V CB 0.577 32.358 31.823 -0.069 0.000 0.990 70 V HN 0.806 nan 8.190 nan 0.000 0.444 71 Y N 3.552 123.852 120.300 0.001 0.000 2.638 71 Y HA 0.826 5.350 4.550 -0.042 0.000 0.335 71 Y C -2.980 172.917 175.900 -0.004 0.000 1.155 71 Y CA -3.393 54.706 58.100 -0.002 0.000 1.046 71 Y CB 0.128 38.590 38.460 0.002 0.000 1.303 71 Y HN 0.423 nan 8.280 nan 0.000 0.460 72 P HA 0.085 nan 4.420 nan 0.000 0.265 72 P C -0.860 176.545 177.300 0.175 0.000 1.193 72 P CA -0.242 62.931 63.100 0.123 0.000 0.765 72 P CB 0.655 32.409 31.700 0.090 0.000 0.823 73 Q N 4.569 124.413 119.800 0.074 0.000 2.300 73 Q HA 0.082 4.396 4.340 -0.043 0.000 0.280 73 Q C -1.857 174.197 176.000 0.090 0.000 1.033 73 Q CA -1.469 54.381 55.803 0.079 0.000 0.903 73 Q CB 0.178 28.929 28.738 0.023 0.000 1.195 73 Q HN 0.320 nan 8.270 nan 0.000 0.386 74 P HA 0.092 nan 4.420 nan 0.000 0.271 74 P C -1.270 176.056 177.300 0.043 0.000 1.216 74 P CA 0.076 63.217 63.100 0.068 0.000 0.771 74 P CB 0.620 32.362 31.700 0.070 0.000 0.864 75 K N 2.660 123.077 120.400 0.028 0.000 2.339 75 K HA 0.190 4.484 4.320 -0.043 0.000 0.264 75 K C 1.183 177.791 176.600 0.015 0.000 0.986 75 K CA -0.860 55.438 56.287 0.018 0.000 0.866 75 K CB 1.589 34.096 32.500 0.011 0.000 1.103 75 K HN 0.076 nan 8.250 nan 0.000 0.441 76 V N 2.674 122.597 119.914 0.015 0.000 2.407 76 V HA -0.193 3.901 4.120 -0.043 0.000 0.248 76 V C 1.643 177.742 176.094 0.009 0.000 1.055 76 V CA 1.626 63.934 62.300 0.014 0.000 1.049 76 V CB -0.316 31.516 31.823 0.015 0.000 0.662 76 V HN 0.571 nan 8.190 nan 0.000 0.455 77 L N -0.060 121.166 121.223 0.006 0.000 2.653 77 L HA 0.194 4.509 4.340 -0.043 0.000 0.231 77 L C 0.790 177.660 176.870 -0.001 0.000 1.153 77 L CA 0.293 55.134 54.840 0.003 0.000 0.933 77 L CB 0.166 42.227 42.059 0.002 0.000 1.175 77 L HN 0.372 nan 8.230 nan 0.000 0.473 78 T N -0.549 114.005 114.554 -0.001 0.000 2.892 78 T HA 0.445 4.769 4.350 -0.043 0.000 0.311 78 T C -2.627 172.069 174.700 -0.007 0.000 1.033 78 T CA -1.848 60.248 62.100 -0.006 0.000 0.991 78 T CB 1.541 70.404 68.868 -0.008 0.000 0.981 78 T HN -0.183 nan 8.240 nan 0.000 0.457 79 P HA 0.206 nan 4.420 nan 0.000 0.269 79 P C 1.006 178.291 177.300 -0.024 0.000 1.209 79 P CA -0.496 62.595 63.100 -0.015 0.000 0.776 79 P CB 0.521 32.208 31.700 -0.022 0.000 0.876 80 C N 2.012 121.299 119.300 -0.022 0.000 2.418 80 C HA -0.068 4.367 4.460 -0.043 0.000 0.280 80 C C 1.277 176.234 174.990 -0.056 0.000 1.223 80 C CA 0.770 59.768 59.018 -0.034 0.000 1.736 80 C CB -0.869 26.857 27.740 -0.023 0.000 2.056 80 C HN 0.504 nan 8.230 nan 0.000 0.459 81 R N 0.733 121.191 120.500 -0.071 0.000 2.480 81 R HA 0.291 4.605 4.340 -0.043 0.000 0.306 81 R C 0.082 176.312 176.300 -0.117 0.000 0.958 81 R CA -0.177 55.849 56.100 -0.123 0.000 0.861 81 R CB 1.073 31.254 30.300 -0.199 0.000 1.171 81 R HN 0.513 nan 8.270 nan 0.000 0.445 82 K N 0.547 120.879 120.400 -0.113 0.000 2.360 82 K HA -0.002 4.293 4.320 -0.043 0.000 0.196 82 K C 0.539 177.074 176.600 -0.107 0.000 1.049 82 K CA 0.348 56.581 56.287 -0.089 0.000 1.049 82 K CB 0.592 33.054 32.500 -0.063 0.000 0.881 82 K HN 0.490 nan 8.250 nan 0.000 0.542 83 D N 0.871 121.175 120.400 -0.159 0.000 2.333 83 D HA -0.051 4.563 4.640 -0.043 0.000 0.208 83 D C 0.746 176.915 176.300 -0.218 0.000 0.984 83 D CA 0.258 54.159 54.000 -0.165 0.000 0.873 83 D CB 0.033 40.730 40.800 -0.173 0.000 0.935 83 D HN 0.031 nan 8.370 nan 0.000 0.521 84 V N -2.507 117.217 119.914 -0.316 0.000 3.007 84 V HA 0.484 4.579 4.120 -0.043 0.000 0.311 84 V C -0.630 175.354 176.094 -0.184 0.000 1.120 84 V CA -1.580 60.490 62.300 -0.383 0.000 0.980 84 V CB 2.061 33.196 31.823 -1.146 0.000 1.033 84 V HN -0.035 nan 8.190 nan 0.000 0.429 85 L N 3.806 125.037 121.223 0.015 0.000 2.477 85 L HA 0.409 4.723 4.340 -0.043 0.000 0.272 85 L C 0.975 177.977 176.870 0.219 0.000 1.157 85 L CA 0.941 55.855 54.840 0.123 0.000 0.889 85 L CB 1.363 43.551 42.059 0.215 0.000 1.158 85 L HN 0.896 nan 8.230 nan 0.000 0.473 86 V N 3.517 123.517 119.914 0.144 0.000 3.578 86 V HA 0.385 4.479 4.120 -0.043 0.000 0.290 86 V C 0.203 176.374 176.094 0.128 0.000 1.376 86 V CA 0.224 62.651 62.300 0.212 0.000 1.083 86 V CB 0.333 32.245 31.823 0.149 0.000 0.911 86 V HN 0.484 nan 8.190 nan 0.000 0.433 87 V N 1.384 121.340 119.914 0.069 0.000 2.851 87 V HA 0.662 4.756 4.120 -0.043 0.000 0.307 87 V C 0.197 176.247 176.094 -0.073 0.000 1.129 87 V CA 0.464 62.757 62.300 -0.012 0.000 0.932 87 V CB 2.340 34.155 31.823 -0.014 0.000 1.024 87 V HN 0.660 nan 8.190 nan 0.000 0.426 88 T N 3.894 118.300 114.554 -0.246 0.000 2.828 88 T HA 0.419 4.743 4.350 -0.043 0.000 0.290 88 T C -1.890 172.557 174.700 -0.421 0.000 1.019 88 T CA -1.035 60.774 62.100 -0.485 0.000 1.031 88 T CB 1.139 69.196 68.868 -1.351 0.000 1.001 88 T HN 0.555 nan 8.240 nan 0.000 0.531 89 P HA 0.079 nan 4.420 nan 0.000 0.228 89 P C 0.345 177.708 177.300 0.105 0.000 1.151 89 P CA 0.550 63.632 63.100 -0.031 0.000 0.770 89 P CB -0.219 31.542 31.700 0.102 0.000 0.786 90 W N -1.537 119.826 121.300 0.105 0.000 3.194 90 W HA 0.502 5.134 4.660 -0.047 0.000 0.408 90 W C -0.328 176.244 176.519 0.088 0.000 1.072 90 W CA -0.590 56.806 57.345 0.085 0.000 1.953 90 W CB -0.939 28.570 29.460 0.082 0.000 1.091 90 W HN -0.330 nan 8.180 nan 0.000 0.699 91 L N 0.585 121.756 121.223 -0.086 0.000 3.717 91 L HA -0.247 4.068 4.340 -0.043 0.000 0.411 91 L C 0.497 177.342 176.870 -0.042 0.000 1.233 91 L CA 0.559 55.374 54.840 -0.042 0.000 0.917 91 L CB -2.202 39.886 42.059 0.048 0.000 1.902 91 L HN 0.405 nan 8.230 nan 0.000 0.894 92 A N -0.376 122.324 122.820 -0.200 0.000 2.292 92 A HA 0.787 5.081 4.320 -0.043 0.000 0.319 92 A C -2.160 175.377 177.584 -0.079 0.000 1.206 92 A CA -1.478 50.528 52.037 -0.051 0.000 0.835 92 A CB 0.636 19.680 19.000 0.073 0.000 1.164 92 A HN 0.026 nan 8.150 nan 0.000 0.505 93 P HA 0.160 nan 4.420 nan 0.000 0.265 93 P C -0.756 176.521 177.300 -0.039 0.000 1.193 93 P CA 0.486 63.580 63.100 -0.010 0.000 0.765 93 P CB 0.302 32.000 31.700 -0.003 0.000 0.823 94 I N 2.878 123.445 120.570 -0.005 0.000 2.321 94 I HA 0.170 4.314 4.170 -0.043 0.000 0.291 94 I C -0.038 176.057 176.117 -0.038 0.000 0.998 94 I CA -0.974 60.286 61.300 -0.065 0.000 1.227 94 I CB 1.322 39.328 38.000 0.009 0.000 1.368 94 I HN -0.027 nan 8.210 nan 0.000 0.466 95 V N 6.444 126.222 119.914 -0.227 0.000 2.372 95 V HA 0.164 4.258 4.120 -0.043 0.000 0.261 95 V C -0.625 175.430 176.094 -0.064 0.000 1.055 95 V CA -0.220 62.016 62.300 -0.108 0.000 0.930 95 V CB -0.411 31.215 31.823 -0.327 0.000 1.031 95 V HN 0.575 nan 8.190 nan 0.000 0.479 96 W N 1.941 123.362 121.300 0.202 0.000 2.781 96 W HA 0.582 5.207 4.660 -0.058 0.000 0.345 96 W C 0.218 176.850 176.519 0.189 0.000 1.085 96 W CA -1.025 56.424 57.345 0.174 0.000 1.198 96 W CB 1.021 30.516 29.460 0.058 0.000 1.423 96 W HN 0.414 nan 8.180 nan 0.000 0.532 97 E N 0.721 121.130 120.200 0.349 0.000 2.465 97 E HA 0.330 4.654 4.350 -0.043 0.000 0.260 97 E C 1.070 177.645 176.600 -0.042 0.000 0.980 97 E CA 2.083 58.510 56.400 0.046 0.000 0.927 97 E CB 0.306 30.021 29.700 0.026 0.000 0.934 97 E HN 0.682 nan 8.360 nan 0.000 0.459 98 G N 2.769 111.415 108.800 -0.257 0.000 2.213 98 G HA2 -0.321 3.613 3.960 -0.043 0.000 0.226 98 G HA3 -0.321 3.613 3.960 -0.043 0.000 0.226 98 G C 0.970 175.791 174.900 -0.132 0.000 0.992 98 G CA 0.759 45.749 45.100 -0.184 0.000 0.632 98 G HN 0.826 nan 8.290 nan 0.000 0.511 99 T N -1.272 113.248 114.554 -0.057 0.000 3.057 99 T HA 0.540 4.864 4.350 -0.043 0.000 0.254 99 T C 0.663 175.440 174.700 0.129 0.000 1.094 99 T CA 0.993 63.147 62.100 0.091 0.000 1.088 99 T CB -0.166 68.851 68.868 0.248 0.000 0.934 99 T HN 1.385 nan 8.240 nan 0.000 0.497 100 F N 0.003 119.956 119.950 0.004 0.000 2.565 100 F HA 0.662 5.161 4.527 -0.045 0.000 0.313 100 F C -0.855 174.910 175.800 -0.058 0.000 1.091 100 F CA -2.032 55.952 58.000 -0.027 0.000 0.915 100 F CB 1.074 40.061 39.000 -0.022 0.000 1.208 100 F HN -0.114 nan 8.300 nan 0.000 0.453 101 N N 3.211 121.954 118.700 0.072 0.000 2.462 101 N HA 0.255 4.969 4.740 -0.043 0.000 0.242 101 N C 0.650 176.217 175.510 0.094 0.000 1.010 101 N CA -0.502 52.528 53.050 -0.033 0.000 0.939 101 N CB 0.865 39.241 38.487 -0.185 0.000 1.127 101 N HN 0.839 nan 8.380 nan 0.000 0.509 102 I N 3.351 124.009 120.570 0.147 0.000 2.614 102 I HA -0.171 3.974 4.170 -0.043 0.000 0.258 102 I C 1.142 177.312 176.117 0.088 0.000 1.189 102 I CA 1.300 62.709 61.300 0.181 0.000 1.462 102 I CB -0.113 37.955 38.000 0.113 0.000 1.092 102 I HN 0.662 nan 8.210 nan 0.000 0.442 103 D N 0.430 120.848 120.400 0.030 0.000 2.117 103 D HA -0.151 4.463 4.640 -0.043 0.000 0.198 103 D C 2.322 178.634 176.300 0.021 0.000 0.982 103 D CA 1.644 55.660 54.000 0.027 0.000 0.828 103 D CB -0.175 40.635 40.800 0.016 0.000 0.967 103 D HN 0.386 nan 8.370 nan 0.000 0.464 104 I N 0.866 121.410 120.570 -0.044 0.000 2.142 104 I HA -0.249 3.895 4.170 -0.043 0.000 0.240 104 I C 2.542 178.679 176.117 0.034 0.000 1.078 104 I CA 0.829 62.098 61.300 -0.052 0.000 1.343 104 I CB -0.338 37.561 38.000 -0.168 0.000 1.046 104 I HN -0.043 nan 8.210 nan 0.000 0.405 105 L N 0.466 121.736 121.223 0.078 0.000 2.012 105 L HA -0.232 4.082 4.340 -0.043 0.000 0.210 105 L C 2.409 179.441 176.870 0.271 0.000 1.073 105 L CA 1.304 56.252 54.840 0.179 0.000 0.748 105 L CB -0.889 41.249 42.059 0.132 0.000 0.891 105 L HN 0.324 nan 8.230 nan 0.000 0.431 106 N N -0.157 118.666 118.700 0.205 0.000 2.104 106 N HA -0.190 4.524 4.740 -0.043 0.000 0.190 106 N C 1.798 177.453 175.510 0.242 0.000 1.024 106 N CA 1.176 54.392 53.050 0.278 0.000 0.853 106 N CB -0.187 38.419 38.487 0.198 0.000 1.008 106 N HN 0.334 nan 8.380 nan 0.000 0.424 107 E N 1.275 121.556 120.200 0.135 0.000 2.038 107 E HA -0.179 4.145 4.350 -0.043 0.000 0.195 107 E C 1.971 178.611 176.600 0.068 0.000 1.000 107 E CA 0.968 57.418 56.400 0.084 0.000 0.803 107 E CB -0.261 29.469 29.700 0.050 0.000 0.750 107 E HN 0.532 nan 8.360 nan 0.000 0.448 108 Q N -0.535 119.286 119.800 0.035 0.000 2.077 108 Q HA -0.167 4.148 4.340 -0.043 0.000 0.206 108 Q C 2.166 178.077 176.000 -0.149 0.000 0.989 108 Q CA 1.617 57.355 55.803 -0.108 0.000 0.853 108 Q CB -0.273 28.331 28.738 -0.222 0.000 0.907 108 Q HN 0.251 nan 8.270 nan 0.000 0.418 109 F N 0.015 119.982 119.950 0.028 0.000 2.293 109 F HA -0.046 4.455 4.527 -0.043 0.000 0.297 109 F C 2.419 178.297 175.800 0.130 0.000 1.089 109 F CA 0.548 58.570 58.000 0.037 0.000 1.377 109 F CB 0.057 38.992 39.000 -0.110 0.000 1.051 109 F HN -0.080 nan 8.300 nan 0.000 0.511 110 R N 0.493 121.199 120.500 0.343 0.000 2.092 110 R HA -0.064 4.250 4.340 -0.043 0.000 0.231 110 R C 2.200 178.563 176.300 0.105 0.000 1.119 110 R CA 0.950 57.168 56.100 0.197 0.000 0.970 110 R CB -1.149 29.194 30.300 0.072 0.000 0.864 110 R HN 0.347 nan 8.270 nan 0.000 0.440 111 L N 0.933 122.196 121.223 0.067 0.000 2.265 111 L HA -0.145 4.170 4.340 -0.043 0.000 0.215 111 L C 1.955 178.838 176.870 0.022 0.000 1.117 111 L CA 1.045 55.899 54.840 0.025 0.000 0.782 111 L CB -0.219 41.832 42.059 -0.013 0.000 0.914 111 L HN 0.089 nan 8.230 nan 0.000 0.441 112 Q N -0.309 119.512 119.800 0.034 0.000 2.360 112 Q HA -0.009 4.305 4.340 -0.043 0.000 0.202 112 Q C 0.101 176.157 176.000 0.093 0.000 0.915 112 Q CA -0.037 55.793 55.803 0.044 0.000 0.943 112 Q CB -0.056 28.693 28.738 0.019 0.000 1.064 112 Q HN 0.492 nan 8.270 nan 0.000 0.511 113 N N 1.510 120.275 118.700 0.108 0.000 2.705 113 N HA -0.141 4.574 4.740 -0.043 0.000 0.255 113 N C -0.994 174.605 175.510 0.147 0.000 1.008 113 N CA 0.014 53.132 53.050 0.113 0.000 0.742 113 N CB -0.290 38.244 38.487 0.078 0.000 0.906 113 N HN 0.080 nan 8.380 nan 0.000 0.541 114 T N 1.389 116.072 114.554 0.215 0.000 2.916 114 T HA 0.112 4.436 4.350 -0.043 0.000 0.303 114 T C 0.332 175.145 174.700 0.188 0.000 1.025 114 T CA 0.325 62.573 62.100 0.247 0.000 1.142 114 T CB 1.121 70.198 68.868 0.349 0.000 0.947 114 T HN 0.139 nan 8.240 nan 0.000 0.544 115 T N 3.938 118.597 114.554 0.175 0.000 2.792 115 T HA 0.558 4.883 4.350 -0.043 0.000 0.280 115 T C -0.222 174.573 174.700 0.158 0.000 0.990 115 T CA -0.539 61.643 62.100 0.138 0.000 0.960 115 T CB 0.604 69.551 68.868 0.132 0.000 0.939 115 T HN 0.304 nan 8.240 nan 0.000 0.439 116 I N 2.565 123.195 120.570 0.100 0.000 2.362 116 I HA 0.527 4.671 4.170 -0.043 0.000 0.289 116 I C 0.863 177.063 176.117 0.137 0.000 0.994 116 I CA -0.302 61.067 61.300 0.114 0.000 1.158 116 I CB 1.551 39.536 38.000 -0.024 0.000 1.315 116 I HN 0.716 nan 8.210 nan 0.000 0.451 117 G N 5.786 114.688 108.800 0.171 0.000 2.377 117 G HA2 0.596 4.530 3.960 -0.043 0.000 0.299 117 G HA3 0.596 4.530 3.960 -0.043 0.000 0.299 117 G C -1.314 173.685 174.900 0.165 0.000 1.150 117 G CA -0.361 44.863 45.100 0.205 0.000 0.847 117 G HN 0.462 nan 8.290 nan 0.000 0.501 118 L N 2.456 123.775 121.223 0.160 0.000 2.343 118 L HA 0.616 4.930 4.340 -0.043 0.000 0.278 118 L C 0.515 177.514 176.870 0.215 0.000 0.996 118 L CA -0.523 54.385 54.840 0.113 0.000 0.831 118 L CB 1.827 43.852 42.059 -0.055 0.000 1.232 118 L HN 0.628 nan 8.230 nan 0.000 0.413 119 T N 2.079 116.727 114.554 0.156 0.000 2.875 119 T HA 0.756 5.080 4.350 -0.043 0.000 0.284 119 T C -0.577 174.224 174.700 0.168 0.000 0.995 119 T CA -0.723 61.521 62.100 0.240 0.000 1.060 119 T CB 1.636 70.669 68.868 0.276 0.000 0.967 119 T HN 0.559 nan 8.240 nan 0.000 0.476 120 V N 3.249 123.243 119.914 0.133 0.000 2.891 120 V HA 0.617 4.712 4.120 -0.043 0.000 0.304 120 V C -1.892 174.198 176.094 -0.008 0.000 1.171 120 V CA -1.117 61.194 62.300 0.019 0.000 0.943 120 V CB 1.849 33.498 31.823 -0.291 0.000 1.037 120 V HN 0.924 nan 8.190 nan 0.000 0.427 121 F N 4.677 124.634 119.950 0.010 0.000 2.427 121 F HA 0.814 5.316 4.527 -0.043 0.000 0.346 121 F C 0.567 176.361 175.800 -0.009 0.000 1.120 121 F CA -0.263 57.760 58.000 0.038 0.000 1.033 121 F CB 2.098 41.068 39.000 -0.050 0.000 1.126 121 F HN 0.618 nan 8.300 nan 0.000 0.462 122 A N 5.617 128.529 122.820 0.154 0.000 2.646 122 A HA 0.685 4.979 4.320 -0.043 0.000 0.312 122 A C -1.110 176.569 177.584 0.158 0.000 1.245 122 A CA -0.429 51.703 52.037 0.158 0.000 0.755 122 A CB -0.089 18.975 19.000 0.107 0.000 1.132 122 A HN 0.497 nan 8.150 nan 0.000 0.458 123 I N 1.793 122.458 120.570 0.158 0.000 2.493 123 I HA 0.410 4.554 4.170 -0.043 0.000 0.298 123 I C 0.835 177.048 176.117 0.161 0.000 0.998 123 I CA -0.304 61.068 61.300 0.120 0.000 1.137 123 I CB 1.254 39.295 38.000 0.069 0.000 1.310 123 I HN 0.894 nan 8.210 nan 0.000 0.445 124 K N 3.531 124.005 120.400 0.124 0.000 1.779 124 K HA -0.316 3.979 4.320 -0.043 0.000 0.128 124 K C 1.371 178.070 176.600 0.164 0.000 1.288 124 K CA 2.078 58.442 56.287 0.128 0.000 0.398 124 K CB -0.879 31.697 32.500 0.126 0.000 0.609 124 K HN 0.782 nan 8.250 nan 0.000 0.874 125 K N 0.972 121.492 120.400 0.200 0.000 2.360 125 K HA -0.137 4.157 4.320 -0.043 0.000 0.201 125 K C 1.836 178.495 176.600 0.099 0.000 1.046 125 K CA 2.137 58.488 56.287 0.107 0.000 0.945 125 K CB -0.212 32.316 32.500 0.047 0.000 0.750 125 K HN 0.479 nan 8.250 nan 0.000 0.464 126 Y N 1.963 122.349 120.300 0.143 0.000 2.616 126 Y HA -0.106 4.417 4.550 -0.044 0.000 0.296 126 Y C 2.296 178.322 175.900 0.210 0.000 1.154 126 Y CA 0.424 58.705 58.100 0.301 0.000 1.325 126 Y CB 0.006 38.617 38.460 0.252 0.000 1.007 126 Y HN 0.011 nan 8.280 nan 0.000 0.542 127 V N -2.562 117.471 119.914 0.198 0.000 2.594 127 V HA -0.242 3.852 4.120 -0.043 0.000 0.253 127 V C 2.263 178.372 176.094 0.025 0.000 1.069 127 V CA 1.472 63.833 62.300 0.101 0.000 1.082 127 V CB -1.286 30.570 31.823 0.056 0.000 0.680 127 V HN 0.307 nan 8.190 nan 0.000 0.469 128 A N 0.068 122.833 122.820 -0.092 0.000 2.024 128 A HA -0.057 4.237 4.320 -0.043 0.000 0.220 128 A C 1.893 179.311 177.584 -0.276 0.000 1.164 128 A CA 1.981 53.865 52.037 -0.255 0.000 0.643 128 A CB -0.910 17.817 19.000 -0.456 0.000 0.806 128 A HN 0.630 nan 8.150 nan 0.000 0.451 129 F N -0.779 119.165 119.950 -0.011 0.000 2.743 129 F HA 0.146 4.648 4.527 -0.041 0.000 0.297 129 F C 1.826 177.672 175.800 0.076 0.000 1.131 129 F CA 0.162 58.174 58.000 0.021 0.000 1.426 129 F CB -0.135 38.873 39.000 0.014 0.000 1.116 129 F HN 0.094 nan 8.300 nan 0.000 0.583 130 L N 0.229 121.568 121.223 0.192 0.000 2.046 130 L HA -0.247 4.067 4.340 -0.043 0.000 0.208 130 L C 2.573 179.544 176.870 0.169 0.000 1.077 130 L CA 1.503 56.436 54.840 0.155 0.000 0.747 130 L CB -0.510 41.588 42.059 0.065 0.000 0.896 130 L HN 0.080 nan 8.230 nan 0.000 0.432 131 K N 0.219 120.680 120.400 0.101 0.000 2.009 131 K HA -0.259 4.035 4.320 -0.043 0.000 0.210 131 K C 2.141 178.805 176.600 0.107 0.000 1.049 131 K CA 1.729 58.059 56.287 0.071 0.000 0.929 131 K CB -0.221 32.298 32.500 0.033 0.000 0.714 131 K HN 0.054 nan 8.250 nan 0.000 0.440 132 L N 0.655 121.963 121.223 0.141 0.000 2.046 132 L HA -0.091 4.224 4.340 -0.043 0.000 0.208 132 L C 2.040 179.038 176.870 0.213 0.000 1.077 132 L CA 1.528 56.462 54.840 0.157 0.000 0.747 132 L CB -0.650 41.505 42.059 0.160 0.000 0.896 132 L HN 0.291 nan 8.230 nan 0.000 0.432 133 F N -0.436 119.598 119.950 0.140 0.000 2.069 133 F HA -0.250 4.250 4.527 -0.044 0.000 0.298 133 F C 2.046 177.945 175.800 0.165 0.000 1.113 133 F CA 2.009 60.123 58.000 0.191 0.000 1.214 133 F CB -0.249 38.848 39.000 0.161 0.000 0.978 133 F HN 0.035 nan 8.300 nan 0.000 0.474 134 L N -0.003 121.352 121.223 0.220 0.000 2.056 134 L HA -0.166 4.149 4.340 -0.043 0.000 0.207 134 L C 2.418 179.236 176.870 -0.087 0.000 1.078 134 L CA 1.534 56.337 54.840 -0.061 0.000 0.749 134 L CB -0.786 41.197 42.059 -0.127 0.000 0.901 134 L HN 0.176 nan 8.230 nan 0.000 0.433 135 E N -0.262 119.934 120.200 -0.006 0.000 2.077 135 E HA -0.216 4.108 4.350 -0.043 0.000 0.193 135 E C 2.180 178.785 176.600 0.009 0.000 0.989 135 E CA 1.968 58.367 56.400 -0.001 0.000 0.800 135 E CB -0.086 29.630 29.700 0.026 0.000 0.746 135 E HN 0.596 nan 8.360 nan 0.000 0.452 136 T N -1.064 113.531 114.554 0.068 0.000 2.904 136 T HA 0.039 4.364 4.350 -0.043 0.000 0.267 136 T C 2.085 176.830 174.700 0.075 0.000 1.059 136 T CA 0.835 63.033 62.100 0.163 0.000 1.137 136 T CB -0.128 68.924 68.868 0.307 0.000 0.879 136 T HN 0.137 nan 8.240 nan 0.000 0.467 137 A N 2.051 124.800 122.820 -0.118 0.000 1.908 137 A HA -0.124 4.170 4.320 -0.043 0.000 0.218 137 A C 2.440 179.902 177.584 -0.204 0.000 1.181 137 A CA 1.536 53.253 52.037 -0.533 0.000 0.627 137 A CB -0.624 18.074 19.000 -0.504 0.000 0.818 137 A HN 0.448 nan 8.150 nan 0.000 0.445 138 E N -0.245 119.914 120.200 -0.069 0.000 2.118 138 E HA -0.207 4.117 4.350 -0.043 0.000 0.195 138 E C 1.936 178.465 176.600 -0.118 0.000 0.992 138 E CA 1.496 57.876 56.400 -0.034 0.000 0.804 138 E CB -0.245 29.444 29.700 -0.018 0.000 0.741 138 E HN 0.759 nan 8.360 nan 0.000 0.458 139 K N -0.527 119.755 120.400 -0.197 0.000 2.167 139 K HA -0.097 4.198 4.320 -0.043 0.000 0.203 139 K C 1.368 177.661 176.600 -0.512 0.000 1.052 139 K CA 0.978 57.028 56.287 -0.395 0.000 0.956 139 K CB 0.236 32.385 32.500 -0.586 0.000 0.735 139 K HN 0.174 nan 8.250 nan 0.000 0.451 140 H N -2.414 116.584 119.070 -0.119 0.000 3.457 140 H HA 0.061 4.592 4.556 -0.041 0.000 0.255 140 H C -0.733 174.424 175.328 -0.285 0.000 1.082 140 H CA -0.270 55.697 56.048 -0.135 0.000 1.189 140 H CB 0.398 30.154 29.762 -0.010 0.000 1.511 140 H HN 0.012 nan 8.280 nan 0.000 0.527 141 F N 3.568 123.213 119.950 -0.509 0.000 2.371 141 F HA 0.285 4.786 4.527 -0.044 0.000 0.363 141 F C 0.626 176.198 175.800 -0.380 0.000 1.122 141 F CA -0.655 56.973 58.000 -0.620 0.000 1.129 141 F CB 0.391 38.795 39.000 -0.992 0.000 1.173 141 F HN -0.041 nan 8.300 nan 0.000 0.489 142 M N 4.628 123.746 119.600 -0.805 0.000 2.576 142 M HA -0.180 4.274 4.480 -0.043 0.000 0.200 142 M C -0.535 175.631 176.300 -0.223 0.000 0.487 142 M CA 0.305 55.233 55.300 -0.621 0.000 0.553 142 M CB -2.844 29.211 32.600 -0.908 0.000 2.042 142 M HN 0.169 nan 8.290 nan 0.000 0.758 143 V N 0.479 120.292 119.914 -0.169 0.000 2.599 143 V HA 0.377 4.471 4.120 -0.043 0.000 0.300 143 V C 1.720 177.766 176.094 -0.080 0.000 1.034 143 V CA 1.661 63.903 62.300 -0.097 0.000 1.115 143 V CB 0.840 32.616 31.823 -0.077 0.000 0.934 143 V HN 0.938 nan 8.190 nan 0.000 0.485 144 G N 3.741 112.463 108.800 -0.131 0.000 2.254 144 G HA2 -0.190 3.744 3.960 -0.043 0.000 0.225 144 G HA3 -0.190 3.744 3.960 -0.043 0.000 0.225 144 G C -0.022 174.644 174.900 -0.391 0.000 1.003 144 G CA 0.183 45.133 45.100 -0.250 0.000 0.622 144 G HN 0.792 nan 8.290 nan 0.000 0.507 145 H N 0.199 119.206 119.070 -0.106 0.000 2.595 145 H HA 0.724 5.255 4.556 -0.043 0.000 0.346 145 H C 0.643 175.912 175.328 -0.098 0.000 1.181 145 H CA -0.762 55.227 56.048 -0.099 0.000 1.242 145 H CB 0.715 30.384 29.762 -0.155 0.000 1.652 145 H HN 0.155 nan 8.280 nan 0.000 0.548 146 R N 1.154 121.692 120.500 0.064 0.000 2.442 146 R HA 0.300 4.614 4.340 -0.043 0.000 0.291 146 R C -0.992 175.300 176.300 -0.013 0.000 1.069 146 R CA -0.205 55.903 56.100 0.014 0.000 1.022 146 R CB 0.529 30.853 30.300 0.041 0.000 0.976 146 R HN 0.222 nan 8.270 nan 0.000 0.443 147 V N 2.852 122.720 119.914 -0.076 0.000 2.709 147 V HA 0.230 4.324 4.120 -0.043 0.000 0.308 147 V C -0.796 175.189 176.094 -0.181 0.000 1.062 147 V CA -0.803 61.410 62.300 -0.145 0.000 0.901 147 V CB 1.949 33.608 31.823 -0.273 0.000 1.003 147 V HN 0.786 nan 8.190 nan 0.000 0.425 148 H N 3.254 122.162 119.070 -0.270 0.000 2.800 148 H HA 0.544 5.074 4.556 -0.043 0.000 0.322 148 H C -1.472 173.565 175.328 -0.484 0.000 0.979 148 H CA -0.539 55.295 56.048 -0.357 0.000 1.277 148 H CB 0.914 30.504 29.762 -0.287 0.000 1.484 148 H HN 0.630 nan 8.280 nan 0.000 0.512 149 Y N 3.878 124.133 120.300 -0.075 0.000 2.304 149 Y HA 0.140 4.664 4.550 -0.044 0.000 0.328 149 Y C -0.624 175.123 175.900 -0.254 0.000 1.123 149 Y CA -0.339 57.712 58.100 -0.081 0.000 1.218 149 Y CB 0.694 39.143 38.460 -0.017 0.000 1.207 149 Y HN 0.577 nan 8.280 nan 0.000 0.495 150 Y N 1.869 122.276 120.300 0.179 0.000 2.388 150 Y HA 0.448 4.972 4.550 -0.044 0.000 0.328 150 Y C -0.638 175.125 175.900 -0.229 0.000 0.963 150 Y CA -1.054 57.005 58.100 -0.067 0.000 1.240 150 Y CB 1.050 39.474 38.460 -0.060 0.000 1.118 150 Y HN 0.239 nan 8.280 nan 0.000 0.484 151 V N 5.320 125.136 119.914 -0.164 0.000 2.318 151 V HA 0.232 4.326 4.120 -0.043 0.000 0.271 151 V C -0.428 175.450 176.094 -0.360 0.000 1.030 151 V CA -0.778 61.409 62.300 -0.189 0.000 0.844 151 V CB -0.202 31.561 31.823 -0.101 0.000 1.015 151 V HN 0.481 nan 8.190 nan 0.000 0.460 152 F N 3.368 123.121 119.950 -0.328 0.000 2.424 152 F HA 0.580 5.082 4.527 -0.043 0.000 0.356 152 F C 0.689 176.368 175.800 -0.203 0.000 1.110 152 F CA 0.164 57.934 58.000 -0.383 0.000 1.161 152 F CB 1.531 39.964 39.000 -0.946 0.000 1.115 152 F HN 0.445 nan 8.300 nan 0.000 0.507 153 T N 1.380 115.962 114.554 0.046 0.000 2.894 153 T HA 0.196 4.521 4.350 -0.043 0.000 0.309 153 T C 0.124 174.856 174.700 0.053 0.000 1.208 153 T CA -0.776 61.358 62.100 0.056 0.000 1.016 153 T CB 1.145 70.028 68.868 0.025 0.000 1.192 153 T HN 0.626 nan 8.240 nan 0.000 0.491 154 D N 1.992 122.427 120.400 0.058 0.000 2.340 154 D HA 0.045 4.659 4.640 -0.043 0.000 0.220 154 D C 0.290 176.607 176.300 0.030 0.000 1.039 154 D CA 0.363 54.387 54.000 0.041 0.000 0.866 154 D CB 0.258 41.084 40.800 0.042 0.000 0.913 154 D HN 0.583 nan 8.370 nan 0.000 0.523 155 Q N 0.212 120.029 119.800 0.029 0.000 3.064 155 Q HA 0.266 4.581 4.340 -0.043 0.000 0.258 155 Q C -2.189 173.817 176.000 0.010 0.000 0.972 155 Q CA -1.572 54.242 55.803 0.020 0.000 0.761 155 Q CB 2.085 30.837 28.738 0.024 0.000 1.281 155 Q HN -0.035 nan 8.270 nan 0.000 0.455 156 P HA -0.229 nan 4.420 nan 0.000 0.217 156 P C 0.976 178.272 177.300 -0.006 0.000 1.148 156 P CA 1.296 64.392 63.100 -0.006 0.000 0.828 156 P CB 0.328 32.024 31.700 -0.007 0.000 0.783 157 A N -0.501 122.318 122.820 -0.002 0.000 2.119 157 A HA 0.123 4.417 4.320 -0.043 0.000 0.217 157 A C 2.075 179.657 177.584 -0.005 0.000 1.153 157 A CA 1.418 53.453 52.037 -0.004 0.000 0.692 157 A CB -1.116 17.883 19.000 -0.002 0.000 0.799 157 A HN 0.212 nan 8.150 nan 0.000 0.458 158 A N -0.635 122.184 122.820 -0.002 0.000 2.275 158 A HA 0.447 4.742 4.320 -0.043 0.000 0.212 158 A C 0.636 178.218 177.584 -0.003 0.000 1.201 158 A CA -0.028 52.008 52.037 -0.002 0.000 0.843 158 A CB -0.207 18.795 19.000 0.003 0.000 0.873 158 A HN 0.190 nan 8.150 nan 0.000 0.492 159 V N 3.571 123.481 119.914 -0.006 0.000 2.485 159 V HA 0.143 4.238 4.120 -0.043 0.000 0.287 159 V C -1.784 174.301 176.094 -0.015 0.000 1.022 159 V CA -1.203 61.090 62.300 -0.012 0.000 1.067 159 V CB 0.301 32.111 31.823 -0.022 0.000 0.967 159 V HN 0.412 nan 8.190 nan 0.000 0.479 160 P HA 0.209 nan 4.420 nan 0.000 0.272 160 P C -0.449 176.837 177.300 -0.023 0.000 1.223 160 P CA -0.502 62.589 63.100 -0.015 0.000 0.784 160 P CB 0.694 32.389 31.700 -0.008 0.000 0.923 161 R N 1.309 121.797 120.500 -0.020 0.000 2.248 161 R HA 0.329 4.643 4.340 -0.043 0.000 0.337 161 R C -0.523 175.762 176.300 -0.025 0.000 1.085 161 R CA -0.417 55.669 56.100 -0.023 0.000 0.934 161 R CB 0.202 30.491 30.300 -0.018 0.000 1.034 161 R HN 0.307 nan 8.270 nan 0.000 0.465 162 V N 3.075 122.967 119.914 -0.037 0.000 2.459 162 V HA 0.171 4.266 4.120 -0.043 0.000 0.295 162 V C 0.387 176.461 176.094 -0.035 0.000 1.029 162 V CA -0.674 61.602 62.300 -0.040 0.000 0.874 162 V CB 2.127 33.910 31.823 -0.066 0.000 0.985 162 V HN 0.681 nan 8.190 nan 0.000 0.438 163 T N 6.891 121.430 114.554 -0.024 0.000 2.814 163 T HA 0.483 4.807 4.350 -0.043 0.000 0.297 163 T C -0.176 174.518 174.700 -0.010 0.000 0.956 163 T CA 0.026 62.116 62.100 -0.017 0.000 1.123 163 T CB 0.074 68.934 68.868 -0.014 0.000 0.902 163 T HN 0.331 nan 8.240 nan 0.000 0.528 164 L N 2.401 123.624 121.223 0.000 0.000 2.334 164 L HA 0.626 4.940 4.340 -0.043 0.000 0.276 164 L C 1.203 178.079 176.870 0.009 0.000 1.014 164 L CA -1.219 53.637 54.840 0.026 0.000 0.815 164 L CB 1.359 43.451 42.059 0.055 0.000 1.268 164 L HN 0.714 nan 8.230 nan 0.000 0.428 165 G N 0.257 109.063 108.800 0.009 0.000 2.667 165 G HA2 0.185 4.119 3.960 -0.043 0.000 0.250 165 G HA3 0.185 4.119 3.960 -0.043 0.000 0.250 165 G C -0.002 174.888 174.900 -0.017 0.000 1.212 165 G CA -0.210 44.884 45.100 -0.011 0.000 0.874 165 G HN 0.522 nan 8.290 nan 0.000 0.561 166 T N -1.062 113.477 114.554 -0.025 0.000 2.932 166 T HA 0.390 4.714 4.350 -0.043 0.000 0.312 166 T C 1.623 176.302 174.700 -0.036 0.000 1.071 166 T CA 1.772 63.855 62.100 -0.029 0.000 1.128 166 T CB 0.018 68.870 68.868 -0.028 0.000 0.984 166 T HN 2.044 nan 8.240 nan 0.000 0.549 167 G N 3.659 112.437 108.800 -0.038 0.000 2.159 167 G HA2 -0.215 3.720 3.960 -0.043 0.000 0.256 167 G HA3 -0.215 3.720 3.960 -0.043 0.000 0.256 167 G C 0.067 174.932 174.900 -0.059 0.000 0.977 167 G CA 0.333 45.408 45.100 -0.042 0.000 0.652 167 G HN 0.859 nan 8.290 nan 0.000 0.531 168 R N 0.056 120.520 120.500 -0.060 0.000 2.621 168 R HA 0.651 4.965 4.340 -0.043 0.000 0.292 168 R C 0.008 176.260 176.300 -0.079 0.000 0.969 168 R CA -0.656 55.398 56.100 -0.076 0.000 0.887 168 R CB 1.555 31.843 30.300 -0.020 0.000 1.180 168 R HN 0.568 nan 8.270 nan 0.000 0.450 169 Q N 2.360 122.068 119.800 -0.154 0.000 2.456 169 Q HA 0.652 4.967 4.340 -0.043 0.000 0.284 169 Q C -1.602 174.320 176.000 -0.130 0.000 1.061 169 Q CA -1.091 54.587 55.803 -0.208 0.000 0.799 169 Q CB 2.484 30.968 28.738 -0.424 0.000 1.445 169 Q HN 0.517 nan 8.270 nan 0.000 0.411 170 L N 0.820 121.996 121.223 -0.078 0.000 2.410 170 L HA 0.665 4.979 4.340 -0.043 0.000 0.270 170 L C -1.504 175.354 176.870 -0.021 0.000 0.983 170 L CA -0.332 54.524 54.840 0.027 0.000 0.822 170 L CB 2.582 44.672 42.059 0.051 0.000 1.285 170 L HN 0.824 nan 8.230 nan 0.000 0.409 171 S N 3.054 118.767 115.700 0.022 0.000 2.478 171 S HA 0.573 5.017 4.470 -0.043 0.000 0.312 171 S C -0.718 173.868 174.600 -0.025 0.000 1.094 171 S CA -0.517 57.711 58.200 0.047 0.000 1.081 171 S CB 1.902 65.215 63.200 0.188 0.000 1.007 171 S HN 0.369 nan 8.310 nan 0.000 0.475 172 V N 4.807 124.696 119.914 -0.042 0.000 2.432 172 V HA 0.401 4.495 4.120 -0.043 0.000 0.275 172 V C -0.706 175.319 176.094 -0.115 0.000 1.043 172 V CA -0.593 61.656 62.300 -0.086 0.000 0.925 172 V CB 0.960 32.751 31.823 -0.053 0.000 0.985 172 V HN 0.616 nan 8.190 nan 0.000 0.466 173 L N 4.571 125.664 121.223 -0.217 0.000 2.316 173 L HA 0.507 4.821 4.340 -0.043 0.000 0.280 173 L C 0.101 176.916 176.870 -0.091 0.000 1.006 173 L CA -0.229 54.484 54.840 -0.212 0.000 0.836 173 L CB 1.260 43.016 42.059 -0.505 0.000 1.221 173 L HN 0.731 nan 8.230 nan 0.000 0.418 174 E N 2.672 122.857 120.200 -0.026 0.000 2.316 174 E HA 0.460 4.784 4.350 -0.043 0.000 0.275 174 E C -0.602 176.018 176.600 0.033 0.000 1.029 174 E CA -0.355 56.049 56.400 0.007 0.000 0.871 174 E CB 1.416 31.119 29.700 0.005 0.000 1.022 174 E HN 0.463 nan 8.360 nan 0.000 0.418 175 V N 1.014 120.955 119.914 0.045 0.000 3.158 175 V HA 0.770 4.864 4.120 -0.043 0.000 0.315 175 V C 0.498 176.595 176.094 0.005 0.000 1.148 175 V CA -0.643 61.669 62.300 0.021 0.000 1.042 175 V CB 1.290 33.147 31.823 0.056 0.000 1.101 175 V HN 0.714 nan 8.190 nan 0.000 0.448 176 G N -0.015 108.770 108.800 -0.026 0.000 2.491 176 G HA2 0.561 4.495 3.960 -0.043 0.000 0.242 176 G HA3 0.561 4.495 3.960 -0.043 0.000 0.242 176 G C 0.062 174.960 174.900 -0.003 0.000 1.266 176 G CA 0.217 45.306 45.100 -0.017 0.000 0.844 176 G HN 1.561 nan 8.290 nan 0.000 0.571 187 R N 2.711 123.082 120.500 -0.216 0.000 2.332 187 R HA -0.114 4.200 4.340 -0.043 0.000 0.239 187 R C 0.894 176.956 176.300 -0.396 0.000 1.160 187 R CA 1.797 57.743 56.100 -0.257 0.000 1.020 187 R CB -0.099 30.071 30.300 -0.217 0.000 0.859 187 R HN 0.775 nan 8.270 nan 0.000 0.478 188 R N -0.435 119.720 120.500 -0.575 0.000 2.091 188 R HA -0.119 4.195 4.340 -0.043 0.000 0.238 188 R C 2.343 178.414 176.300 -0.380 0.000 1.136 188 R CA 1.609 57.184 56.100 -0.874 0.000 0.959 188 R CB -0.277 29.428 30.300 -0.991 0.000 0.856 188 R HN 0.188 nan 8.270 nan 0.000 0.437 189 M N 0.676 120.130 119.600 -0.244 0.000 2.080 189 M HA -0.179 4.276 4.480 -0.043 0.000 0.260 189 M C 2.174 178.362 176.300 -0.188 0.000 1.068 189 M CA 1.568 56.782 55.300 -0.143 0.000 1.109 189 M CB -0.950 31.583 32.600 -0.111 0.000 1.342 189 M HN 0.228 nan 8.290 nan 0.000 0.405 190 E N -0.246 119.744 120.200 -0.350 0.000 2.051 190 E HA -0.200 4.124 4.350 -0.043 0.000 0.192 190 E C 2.034 178.507 176.600 -0.213 0.000 0.991 190 E CA 1.115 57.194 56.400 -0.536 0.000 0.799 190 E CB 0.139 29.387 29.700 -0.752 0.000 0.748 190 E HN 0.237 nan 8.360 nan 0.000 0.449 191 M N 0.505 119.980 119.600 -0.209 0.000 2.132 191 M HA -0.100 4.354 4.480 -0.043 0.000 0.263 191 M C 2.304 178.574 176.300 -0.050 0.000 1.065 191 M CA 1.167 56.367 55.300 -0.167 0.000 1.122 191 M CB -0.646 31.818 32.600 -0.226 0.000 1.365 191 M HN 0.222 nan 8.290 nan 0.000 0.411 192 I N -0.367 120.202 120.570 -0.003 0.000 2.226 192 I HA -0.301 3.843 4.170 -0.043 0.000 0.245 192 I C 2.487 178.712 176.117 0.180 0.000 1.100 192 I CA 1.379 62.783 61.300 0.172 0.000 1.374 192 I CB -0.407 37.689 38.000 0.161 0.000 1.057 192 I HN 0.328 nan 8.210 nan 0.000 0.413 193 S N 0.266 116.009 115.700 0.071 0.000 2.341 193 S HA -0.171 4.273 4.470 -0.043 0.000 0.204 193 S C 1.857 176.491 174.600 0.057 0.000 1.038 193 S CA 1.165 59.399 58.200 0.058 0.000 1.013 193 S CB -0.615 62.595 63.200 0.017 0.000 0.994 193 S HN 0.308 nan 8.310 nan 0.000 0.430 194 D N 0.211 120.641 120.400 0.050 0.000 2.137 194 D HA 0.110 4.725 4.640 -0.043 0.000 0.202 194 D C 1.759 178.040 176.300 -0.032 0.000 0.970 194 D CA 0.631 54.633 54.000 0.004 0.000 0.837 194 D CB -0.401 40.388 40.800 -0.019 0.000 0.981 194 D HN 0.373 nan 8.370 nan 0.000 0.475 195 F N 0.170 120.075 119.950 -0.076 0.000 2.171 195 F HA -0.132 4.370 4.527 -0.043 0.000 0.300 195 F C 2.384 178.103 175.800 -0.136 0.000 1.090 195 F CA 0.923 58.877 58.000 -0.078 0.000 1.293 195 F CB 0.024 38.993 39.000 -0.050 0.000 1.013 195 F HN 0.087 nan 8.300 nan 0.000 0.486 196 C N -1.123 118.159 119.300 -0.030 0.000 3.000 196 C HA 0.128 4.562 4.460 -0.043 0.000 0.286 196 C C 2.207 176.891 174.990 -0.510 0.000 1.343 196 C CA -0.755 58.014 59.018 -0.416 0.000 1.742 196 C CB -1.298 26.003 27.740 -0.731 0.000 2.200 196 C HN 0.458 nan 8.230 nan 0.000 0.621 197 E N 1.666 121.756 120.200 -0.184 0.000 2.023 197 E HA -0.195 4.129 4.350 -0.043 0.000 0.196 197 E C 2.202 178.759 176.600 -0.073 0.000 1.003 197 E CA 1.389 57.749 56.400 -0.066 0.000 0.809 197 E CB 0.064 29.744 29.700 -0.033 0.000 0.755 197 E HN 0.562 nan 8.360 nan 0.000 0.449 198 R N -0.007 120.434 120.500 -0.098 0.000 2.096 198 R HA -0.111 4.203 4.340 -0.043 0.000 0.235 198 R C 2.655 178.910 176.300 -0.075 0.000 1.127 198 R CA 1.366 57.426 56.100 -0.067 0.000 0.968 198 R CB -0.305 29.956 30.300 -0.065 0.000 0.861 198 R HN 0.128 nan 8.270 nan 0.000 0.440 199 R N 0.584 120.981 120.500 -0.172 0.000 2.070 199 R HA -0.109 4.205 4.340 -0.043 0.000 0.233 199 R C 2.053 178.310 176.300 -0.072 0.000 1.137 199 R CA 1.543 57.542 56.100 -0.169 0.000 0.945 199 R CB -0.288 29.827 30.300 -0.308 0.000 0.845 199 R HN 0.178 nan 8.270 nan 0.000 0.430 200 F N 0.952 120.827 119.950 -0.124 0.000 2.095 200 F HA -0.259 4.243 4.527 -0.042 0.000 0.298 200 F C 2.342 178.113 175.800 -0.048 0.000 1.104 200 F CA 0.691 58.611 58.000 -0.133 0.000 1.232 200 F CB -0.226 38.681 39.000 -0.155 0.000 0.987 200 F HN 0.061 nan 8.300 nan 0.000 0.475 201 L N -0.852 120.462 121.223 0.151 0.000 2.079 201 L HA -0.268 4.046 4.340 -0.043 0.000 0.210 201 L C 2.599 179.510 176.870 0.068 0.000 1.081 201 L CA 1.329 56.218 54.840 0.082 0.000 0.752 201 L CB -0.594 41.492 42.059 0.045 0.000 0.896 201 L HN 0.120 nan 8.230 nan 0.000 0.433 202 S N -0.926 114.815 115.700 0.069 0.000 2.414 202 S HA -0.094 4.351 4.470 -0.043 0.000 0.227 202 S C 1.684 176.344 174.600 0.099 0.000 1.022 202 S CA 0.969 59.209 58.200 0.067 0.000 0.958 202 S CB 0.095 63.325 63.200 0.049 0.000 0.797 202 S HN 0.471 nan 8.310 nan 0.000 0.493 203 E N 0.080 120.366 120.200 0.143 0.000 2.413 203 E HA 0.168 4.492 4.350 -0.043 0.000 0.203 203 E C 0.155 176.881 176.600 0.209 0.000 0.957 203 E CA 0.205 56.724 56.400 0.198 0.000 0.950 203 E CB 1.257 31.116 29.700 0.265 0.000 0.957 203 E HN 0.472 nan 8.360 nan 0.000 0.497 204 V N -1.830 118.191 119.914 0.178 0.000 3.078 204 V HA 0.347 4.441 4.120 -0.043 0.000 0.311 204 V C -0.355 175.781 176.094 0.070 0.000 1.138 204 V CA -0.843 61.547 62.300 0.150 0.000 1.007 204 V CB 2.306 34.236 31.823 0.179 0.000 1.045 204 V HN -0.204 nan 8.190 nan 0.000 0.432 205 D N 0.004 120.434 120.400 0.049 0.000 2.262 205 D HA 0.177 4.792 4.640 -0.043 0.000 0.212 205 D C -0.359 175.718 176.300 -0.371 0.000 0.964 205 D CA 1.626 55.552 54.000 -0.124 0.000 0.875 205 D CB 0.368 41.130 40.800 -0.063 0.000 0.996 205 D HN 0.653 nan 8.370 nan 0.000 0.497 206 Y N -0.190 120.142 120.300 0.054 0.000 2.536 206 Y HA 0.507 5.032 4.550 -0.043 0.000 0.347 206 Y C -0.135 175.771 175.900 0.010 0.000 1.000 206 Y CA -0.826 57.302 58.100 0.046 0.000 1.051 206 Y CB 2.218 40.714 38.460 0.059 0.000 1.259 206 Y HN -0.326 nan 8.280 nan 0.000 0.468 207 L N 2.716 124.024 121.223 0.141 0.000 2.365 207 L HA 0.735 5.049 4.340 -0.043 0.000 0.273 207 L C -1.293 175.609 176.870 0.053 0.000 1.000 207 L CA -1.061 53.770 54.840 -0.015 0.000 0.819 207 L CB 1.874 43.799 42.059 -0.223 0.000 1.284 207 L HN 0.363 nan 8.230 nan 0.000 0.418 208 V N 1.877 121.830 119.914 0.065 0.000 2.540 208 V HA 0.394 4.488 4.120 -0.043 0.000 0.302 208 V C -0.684 175.353 176.094 -0.094 0.000 1.035 208 V CA -0.573 61.795 62.300 0.113 0.000 0.873 208 V CB 1.859 33.901 31.823 0.365 0.000 0.992 208 V HN 0.808 nan 8.190 nan 0.000 0.428 209 C N 5.363 124.469 119.300 -0.322 0.000 2.322 209 C HA 0.803 5.237 4.460 -0.043 0.000 0.324 209 C C 0.076 174.868 174.990 -0.329 0.000 1.249 209 C CA -0.790 57.962 59.018 -0.442 0.000 1.453 209 C CB 0.524 27.689 27.740 -0.958 0.000 2.145 209 C HN 0.794 nan 8.230 nan 0.000 0.466 210 V N -0.068 119.778 119.914 -0.114 0.000 3.040 210 V HA 0.685 4.780 4.120 -0.043 0.000 0.312 210 V C -0.769 175.354 176.094 0.048 0.000 1.115 210 V CA -0.550 61.746 62.300 -0.006 0.000 0.998 210 V CB 1.660 33.486 31.823 0.006 0.000 1.042 210 V HN 0.604 nan 8.190 nan 0.000 0.433 211 D N 0.989 121.427 120.400 0.064 0.000 2.382 211 D HA 0.259 4.873 4.640 -0.043 0.000 0.240 211 D C 0.670 176.914 176.300 -0.093 0.000 1.146 211 D CA 0.244 54.230 54.000 -0.023 0.000 0.897 211 D CB 1.980 42.741 40.800 -0.065 0.000 1.197 211 D HN 0.494 nan 8.370 nan 0.000 0.432 212 V N 1.325 121.126 119.914 -0.188 0.000 3.174 212 V HA -0.078 4.016 4.120 -0.043 0.000 0.254 212 V C 0.309 176.294 176.094 -0.182 0.000 1.120 212 V CA 0.652 62.751 62.300 -0.336 0.000 1.114 212 V CB -0.164 31.536 31.823 -0.205 0.000 0.756 212 V HN 0.539 nan 8.190 nan 0.000 0.467 213 D N 1.116 121.280 120.400 -0.393 0.000 2.934 213 D HA 0.182 4.796 4.640 -0.043 0.000 0.237 213 D C -0.001 176.043 176.300 -0.428 0.000 1.158 213 D CA 0.134 53.594 54.000 -0.901 0.000 0.971 213 D CB 0.051 40.028 40.800 -1.372 0.000 1.123 213 D HN 0.250 nan 8.370 nan 0.000 0.467 214 M N 0.704 120.207 119.600 -0.162 0.000 2.622 214 M HA 0.360 4.814 4.480 -0.043 0.000 0.276 214 M C -0.734 175.543 176.300 -0.038 0.000 1.265 214 M CA -0.509 54.625 55.300 -0.278 0.000 0.850 214 M CB 2.596 34.808 32.600 -0.647 0.000 1.720 214 M HN 0.233 nan 8.290 nan 0.000 0.465 215 E N 0.462 120.557 120.200 -0.175 0.000 2.356 215 E HA 0.680 5.004 4.350 -0.043 0.000 0.275 215 E C -1.741 174.845 176.600 -0.024 0.000 0.904 215 E CA -0.687 55.714 56.400 0.002 0.000 0.757 215 E CB 1.897 31.639 29.700 0.069 0.000 1.232 215 E HN 0.324 nan 8.360 nan 0.000 0.442 216 F N 1.426 121.477 119.950 0.168 0.000 2.427 216 F HA 0.362 4.864 4.527 -0.041 0.000 0.352 216 F C 1.531 177.302 175.800 -0.049 0.000 1.100 216 F CA -0.351 57.728 58.000 0.132 0.000 1.191 216 F CB 1.087 40.147 39.000 0.099 0.000 1.128 216 F HN 0.449 nan 8.300 nan 0.000 0.533 217 R N 0.245 120.684 120.500 -0.102 0.000 2.394 217 R HA 0.169 4.484 4.340 -0.043 0.000 0.220 217 R C -0.437 175.495 176.300 -0.614 0.000 0.887 217 R CA 0.042 55.980 56.100 -0.270 0.000 1.034 217 R CB 0.503 30.722 30.300 -0.135 0.000 1.179 217 R HN 0.564 nan 8.270 nan 0.000 0.561 218 D N -0.966 119.047 120.400 -0.645 0.000 2.692 218 D HA 0.024 4.638 4.640 -0.043 0.000 0.303 218 D C -1.424 174.833 176.300 -0.073 0.000 1.278 218 D CA -0.825 52.958 54.000 -0.362 0.000 0.852 218 D CB 0.997 41.726 40.800 -0.119 0.000 1.375 218 D HN -0.023 nan 8.370 nan 0.000 0.453 219 H N -0.098 119.009 119.070 0.061 0.000 3.167 219 H HA 0.298 4.827 4.556 -0.044 0.000 0.306 219 H C -0.825 174.571 175.328 0.113 0.000 0.965 219 H CA 0.824 56.950 56.048 0.129 0.000 1.408 219 H CB 0.237 30.077 29.762 0.130 0.000 1.406 219 H HN -0.066 nan 8.280 nan 0.000 0.576 220 V N 6.180 125.943 119.914 -0.251 0.000 2.419 220 V HA 0.528 4.622 4.120 -0.043 0.000 0.287 220 V C 0.663 176.448 176.094 -0.515 0.000 1.017 220 V CA 0.196 62.461 62.300 -0.058 0.000 0.844 220 V CB 1.266 33.320 31.823 0.385 0.000 1.011 220 V HN 1.040 nan 8.190 nan 0.000 0.429 221 G N 2.130 110.600 108.800 -0.550 0.000 3.135 221 G HA2 0.519 4.453 3.960 -0.043 0.000 0.278 221 G HA3 0.519 4.453 3.960 -0.043 0.000 0.278 221 G C 0.834 175.390 174.900 -0.572 0.000 1.302 221 G CA 0.209 44.942 45.100 -0.613 0.000 0.880 221 G HN 0.828 nan 8.290 nan 0.000 0.574 222 V N -0.472 119.058 119.914 -0.640 0.000 3.026 222 V HA -0.047 4.047 4.120 -0.043 0.000 0.265 222 V C 2.271 177.825 176.094 -0.900 0.000 1.121 222 V CA 2.335 64.026 62.300 -1.015 0.000 1.142 222 V CB -0.646 30.384 31.823 -1.321 0.000 0.730 222 V HN 0.758 nan 8.190 nan 0.000 0.503 223 E N 2.859 122.673 120.200 -0.644 0.000 2.273 223 E HA -0.276 4.048 4.350 -0.043 0.000 0.198 223 E C 2.013 178.194 176.600 -0.698 0.000 1.002 223 E CA 2.312 58.286 56.400 -0.710 0.000 0.828 223 E CB -0.721 28.208 29.700 -1.284 0.000 0.747 223 E HN 0.889 nan 8.360 nan 0.000 0.491 224 I N -1.426 118.678 120.570 -0.777 0.000 3.059 224 I HA 0.125 4.269 4.170 -0.043 0.000 0.270 224 I C 0.930 176.535 176.117 -0.854 0.000 1.238 224 I CA -0.191 60.536 61.300 -0.955 0.000 1.478 224 I CB -0.109 37.195 38.000 -1.160 0.000 1.097 224 I HN -0.156 nan 8.210 nan 0.000 0.455 225 L N 2.011 122.769 121.223 -0.776 0.000 2.380 225 L HA 0.426 4.740 4.340 -0.043 0.000 0.273 225 L C 0.240 176.939 176.870 -0.285 0.000 1.138 225 L CA 0.347 54.747 54.840 -0.734 0.000 0.832 225 L CB 0.865 42.097 42.059 -1.379 0.000 1.124 225 L HN 0.227 nan 8.230 nan 0.000 0.454 226 T N 1.680 116.238 114.554 0.006 0.000 2.774 226 T HA 0.202 4.527 4.350 -0.043 0.000 0.325 226 T C -2.359 172.583 174.700 0.403 0.000 1.753 226 T CA -0.678 61.565 62.100 0.238 0.000 1.024 226 T CB 1.444 70.400 68.868 0.146 0.000 1.628 226 T HN 0.207 nan 8.240 nan 0.000 0.497 227 P HA 0.096 nan 4.420 nan 0.000 0.216 227 P C -0.203 177.226 177.300 0.216 0.000 1.150 227 P CA 0.815 64.062 63.100 0.245 0.000 0.843 227 P CB 0.179 31.978 31.700 0.166 0.000 0.787 228 L N -1.413 119.937 121.223 0.212 0.000 2.562 228 L HA 0.475 4.789 4.340 -0.043 0.000 0.266 228 L C -1.444 175.538 176.870 0.186 0.000 0.949 228 L CA -1.216 53.709 54.840 0.141 0.000 0.879 228 L CB 0.913 43.035 42.059 0.107 0.000 1.278 228 L HN -0.144 nan 8.230 nan 0.000 0.404 229 F N 2.433 122.411 119.950 0.046 0.000 2.588 229 F HA 1.036 5.536 4.527 -0.046 0.000 0.314 229 F C 0.031 175.807 175.800 -0.040 0.000 1.069 229 F CA -0.494 57.491 58.000 -0.025 0.000 0.931 229 F CB 1.698 40.631 39.000 -0.112 0.000 1.260 229 F HN 0.612 nan 8.300 nan 0.000 0.465 230 G N 0.174 109.021 108.800 0.078 0.000 2.630 230 G HA2 0.619 4.553 3.960 -0.043 0.000 0.296 230 G HA3 0.619 4.553 3.960 -0.043 0.000 0.296 230 G C -1.779 173.256 174.900 0.225 0.000 1.285 230 G CA -1.100 44.001 45.100 0.002 0.000 0.958 230 G HN 0.766 nan 8.290 nan 0.000 0.479 231 T N 0.912 115.627 114.554 0.268 0.000 2.841 231 T HA 0.414 4.738 4.350 -0.043 0.000 0.283 231 T C 0.157 174.984 174.700 0.212 0.000 1.000 231 T CA -0.354 61.830 62.100 0.141 0.000 0.977 231 T CB 1.356 70.269 68.868 0.076 0.000 0.979 231 T HN 0.344 nan 8.240 nan 0.000 0.446 232 L N 3.359 124.620 121.223 0.062 0.000 2.534 232 L HA 0.150 4.465 4.340 -0.043 0.000 0.271 232 L C 0.910 177.918 176.870 0.230 0.000 1.178 232 L CA -0.309 54.577 54.840 0.075 0.000 0.907 232 L CB -0.132 41.914 42.059 -0.022 0.000 1.164 232 L HN 0.718 nan 8.230 nan 0.000 0.482 233 H N 6.399 125.601 119.070 0.220 0.000 3.004 233 H HA 0.022 4.554 4.556 -0.040 0.000 0.316 233 H C -1.382 174.148 175.328 0.335 0.000 1.014 233 H CA -1.088 55.144 56.048 0.306 0.000 1.454 233 H CB 1.088 31.154 29.762 0.506 0.000 1.472 233 H HN 0.365 nan 8.280 nan 0.000 0.571 234 P HA -0.109 nan 4.420 nan 0.000 0.222 234 P C 0.748 178.237 177.300 0.316 0.000 1.147 234 P CA 0.922 64.223 63.100 0.335 0.000 0.790 234 P CB 0.425 32.004 31.700 -0.202 0.000 0.780 235 S N -1.593 114.268 115.700 0.267 0.000 2.527 235 S HA 0.145 4.589 4.470 -0.043 0.000 0.222 235 S C 0.877 175.069 174.600 -0.680 0.000 0.985 235 S CA 0.481 58.475 58.200 -0.342 0.000 0.921 235 S CB -0.523 62.273 63.200 -0.673 0.000 0.772 235 S HN 0.174 nan 8.310 nan 0.000 0.529 236 F N -0.668 119.343 119.950 0.103 0.000 2.798 236 F HA 0.239 4.734 4.527 -0.054 0.000 0.328 236 F C 1.310 177.221 175.800 0.185 0.000 1.098 236 F CA -0.992 57.040 58.000 0.053 0.000 1.172 236 F CB -0.130 38.815 39.000 -0.092 0.000 1.072 236 F HN 0.237 nan 8.300 nan 0.000 0.555 237 Y N -0.769 119.744 120.300 0.354 0.000 2.421 237 Y HA 0.177 4.753 4.550 0.043 0.000 0.292 237 Y C 1.818 177.934 175.900 0.359 0.000 1.136 237 Y CA 1.145 59.459 58.100 0.356 0.000 1.255 237 Y CB -1.062 37.593 38.460 0.326 0.000 0.991 237 Y HN -0.014 nan 8.280 nan 0.000 0.552 238 G N -0.160 108.489 108.800 -0.251 0.000 3.126 238 G HA2 0.164 4.098 3.960 -0.043 0.000 0.224 238 G HA3 0.164 4.098 3.960 -0.043 0.000 0.224 238 G C -0.047 174.868 174.900 0.026 0.000 1.142 238 G CA -0.092 44.942 45.100 -0.110 0.000 0.759 238 G HN 0.277 nan 8.290 nan 0.000 0.550 239 S N 0.347 116.132 115.700 0.142 0.000 2.610 239 S HA 0.515 4.959 4.470 -0.043 0.000 0.273 239 S C 0.441 175.041 174.600 -0.000 0.000 1.274 239 S CA -0.447 57.826 58.200 0.121 0.000 1.023 239 S CB 1.622 64.990 63.200 0.279 0.000 0.962 239 S HN 0.180 nan 8.310 nan 0.000 0.523 240 S N 1.114 116.719 115.700 -0.158 0.000 2.585 240 S HA 0.093 4.538 4.470 -0.043 0.000 0.273 240 S C 1.694 175.822 174.600 -0.788 0.000 1.339 240 S CA -0.716 57.290 58.200 -0.323 0.000 1.028 240 S CB 0.566 63.645 63.200 -0.202 0.000 0.906 240 S HN 0.760 nan 8.310 nan 0.000 0.528 241 R N 1.937 121.898 120.500 -0.899 0.000 2.120 241 R HA -0.116 4.198 4.340 -0.043 0.000 0.234 241 R C 1.283 177.134 176.300 -0.748 0.000 1.123 241 R CA 1.503 56.813 56.100 -1.317 0.000 0.975 241 R CB -0.512 29.474 30.300 -0.524 0.000 0.866 241 R HN 0.623 nan 8.270 nan 0.000 0.446 242 E N 1.651 121.609 120.200 -0.404 0.000 2.204 242 E HA -0.157 4.167 4.350 -0.043 0.000 0.195 242 E C 1.851 178.332 176.600 -0.199 0.000 0.990 242 E CA 1.421 57.691 56.400 -0.216 0.000 0.821 242 E CB -0.263 29.359 29.700 -0.130 0.000 0.750 242 E HN 0.558 nan 8.360 nan 0.000 0.477 243 A N 1.171 123.838 122.820 -0.255 0.000 2.123 243 A HA 0.108 4.402 4.320 -0.043 0.000 0.214 243 A C 1.001 178.529 177.584 -0.093 0.000 1.152 243 A CA -0.349 51.620 52.037 -0.113 0.000 0.728 243 A CB -0.563 18.417 19.000 -0.033 0.000 0.814 243 A HN 0.160 nan 8.150 nan 0.000 0.464 244 F N 1.177 120.885 119.950 -0.403 0.000 2.607 244 F HA 0.049 4.543 4.527 -0.056 0.000 0.374 244 F C 1.492 176.784 175.800 -0.847 0.000 1.104 244 F CA 0.378 57.824 58.000 -0.923 0.000 1.296 244 F CB 0.680 38.987 39.000 -1.155 0.000 1.085 244 F HN 0.156 nan 8.300 nan 0.000 0.584 245 T N 0.920 114.869 114.554 -1.008 0.000 3.341 245 T HA 0.204 4.529 4.350 -0.043 0.000 0.234 245 T C -0.154 174.576 174.700 0.051 0.000 0.890 245 T CA -0.402 61.466 62.100 -0.386 0.000 0.952 245 T CB -1.155 67.544 68.868 -0.282 0.000 1.146 245 T HN 0.355 nan 8.240 nan 0.000 0.591 246 Y N 1.067 121.448 120.300 0.134 0.000 2.511 246 Y HA 0.161 4.696 4.550 -0.026 0.000 0.347 246 Y C 1.195 177.173 175.900 0.131 0.000 1.257 246 Y CA -1.159 57.062 58.100 0.203 0.000 1.469 246 Y CB 0.453 38.996 38.460 0.138 0.000 1.353 246 Y HN 0.261 nan 8.280 nan 0.000 0.617 247 E N 1.888 122.249 120.200 0.268 0.000 2.415 247 E HA -0.039 4.285 4.350 -0.043 0.000 0.260 247 E C 0.004 176.734 176.600 0.217 0.000 1.016 247 E CA 0.125 56.614 56.400 0.149 0.000 0.924 247 E CB 0.479 30.204 29.700 0.041 0.000 0.961 247 E HN 0.389 nan 8.360 nan 0.000 0.459 248 R N 3.720 124.348 120.500 0.212 0.000 2.397 248 R HA 0.188 4.502 4.340 -0.043 0.000 0.241 248 R C -0.060 176.408 176.300 0.281 0.000 0.914 248 R CA -0.015 56.263 56.100 0.298 0.000 1.071 248 R CB 0.103 30.515 30.300 0.187 0.000 1.116 248 R HN 0.390 nan 8.270 nan 0.000 0.524 249 R N 1.498 122.075 120.500 0.129 0.000 2.234 249 R HA 0.176 4.490 4.340 -0.043 0.000 0.324 249 R C -1.723 174.408 176.300 -0.281 0.000 1.054 249 R CA -1.653 54.408 56.100 -0.065 0.000 0.912 249 R CB 0.751 31.022 30.300 -0.049 0.000 1.030 249 R HN -0.183 nan 8.270 nan 0.000 0.455 250 P HA -0.154 nan 4.420 nan 0.000 0.223 250 P C 0.423 177.507 177.300 -0.360 0.000 1.144 250 P CA 0.997 63.502 63.100 -0.992 0.000 0.783 250 P CB 0.357 31.567 31.700 -0.817 0.000 0.771 251 Q N -1.135 118.538 119.800 -0.212 0.000 2.369 251 Q HA 0.020 4.335 4.340 -0.043 0.000 0.206 251 Q C 0.958 176.933 176.000 -0.042 0.000 0.963 251 Q CA 0.575 56.318 55.803 -0.101 0.000 0.894 251 Q CB -0.438 28.255 28.738 -0.076 0.000 0.965 251 Q HN 0.111 nan 8.270 nan 0.000 0.475 252 S N -0.307 115.380 115.700 -0.023 0.000 2.541 252 S HA 0.092 4.536 4.470 -0.043 0.000 0.283 252 S C 0.881 175.526 174.600 0.074 0.000 1.196 252 S CA -0.652 57.568 58.200 0.034 0.000 1.062 252 S CB 0.870 64.085 63.200 0.024 0.000 1.009 252 S HN 0.116 nan 8.310 nan 0.000 0.502 253 Q N 2.844 122.704 119.800 0.098 0.000 2.248 253 Q HA -0.128 4.186 4.340 -0.043 0.000 0.208 253 Q C 1.832 177.886 176.000 0.090 0.000 0.984 253 Q CA 1.612 57.487 55.803 0.119 0.000 0.875 253 Q CB -0.490 28.349 28.738 0.169 0.000 0.910 253 Q HN 0.831 nan 8.270 nan 0.000 0.433 254 A N -0.178 122.628 122.820 -0.023 0.000 2.251 254 A HA -0.037 4.258 4.320 -0.043 0.000 0.209 254 A C 0.358 177.915 177.584 -0.046 0.000 1.187 254 A CA -0.446 51.494 52.037 -0.162 0.000 0.823 254 A CB -0.465 18.199 19.000 -0.560 0.000 0.846 254 A HN 0.292 nan 8.150 nan 0.000 0.486 255 Y N 0.871 121.121 120.300 -0.084 0.000 2.717 255 Y HA 0.305 4.830 4.550 -0.041 0.000 0.330 255 Y C -0.356 175.496 175.900 -0.079 0.000 1.217 255 Y CA -0.224 57.842 58.100 -0.057 0.000 1.506 255 Y CB -0.083 38.357 38.460 -0.034 0.000 1.268 255 Y HN 0.221 nan 8.280 nan 0.000 0.561 256 I N 9.472 129.696 120.570 -0.576 0.000 2.512 256 I HA 0.312 4.456 4.170 -0.043 0.000 0.287 256 I C -2.330 173.399 176.117 -0.646 0.000 1.069 256 I CA -2.228 58.660 61.300 -0.687 0.000 1.056 256 I CB 2.134 39.776 38.000 -0.597 0.000 1.229 256 I HN 0.496 nan 8.210 nan 0.000 0.429 257 P HA 0.156 nan 4.420 nan 0.000 0.274 257 P C 0.062 177.328 177.300 -0.057 0.000 1.256 257 P CA -0.451 62.479 63.100 -0.283 0.000 0.795 257 P CB 1.048 32.647 31.700 -0.168 0.000 1.038 258 K N 0.615 121.024 120.400 0.015 0.000 2.283 258 K HA -0.107 4.187 4.320 -0.043 0.000 0.202 258 K C 0.811 177.411 176.600 -0.001 0.000 1.048 258 K CA 1.408 57.709 56.287 0.022 0.000 0.948 258 K CB -0.490 32.019 32.500 0.015 0.000 0.742 258 K HN 0.584 nan 8.250 nan 0.000 0.458 259 D N -0.015 120.381 120.400 -0.008 0.000 2.340 259 D HA 0.025 4.640 4.640 -0.043 0.000 0.217 259 D C 0.068 176.361 176.300 -0.012 0.000 1.081 259 D CA 0.016 54.008 54.000 -0.014 0.000 0.842 259 D CB 0.057 40.850 40.800 -0.012 0.000 0.934 259 D HN 0.087 nan 8.370 nan 0.000 0.511 260 E N -0.407 119.792 120.200 -0.003 0.000 2.263 260 E HA 0.648 4.972 4.350 -0.043 0.000 0.264 260 E C -0.298 176.375 176.600 0.121 0.000 0.923 260 E CA -1.161 55.239 56.400 -0.000 0.000 0.802 260 E CB 2.093 31.741 29.700 -0.087 0.000 1.228 260 E HN 0.190 nan 8.360 nan 0.000 0.417 261 G N 1.566 110.439 108.800 0.121 0.000 2.931 261 G HA2 -0.091 3.843 3.960 -0.043 0.000 0.675 261 G HA3 -0.091 3.843 3.960 -0.043 0.000 0.675 261 G C -0.539 174.506 174.900 0.241 0.000 1.339 261 G CA -0.701 44.587 45.100 0.314 0.000 0.866 261 G HN 0.509 nan 8.290 nan 0.000 0.616 262 D N 0.230 120.732 120.400 0.170 0.000 2.320 262 D HA 0.253 4.867 4.640 -0.043 0.000 0.228 262 D C 0.735 176.802 176.300 -0.388 0.000 0.978 262 D CA 1.361 55.275 54.000 -0.144 0.000 0.905 262 D CB 0.270 41.060 40.800 -0.016 0.000 1.051 262 D HN 0.348 nan 8.370 nan 0.000 0.471 263 F N -1.380 118.664 119.950 0.155 0.000 2.664 263 F HA 0.322 4.815 4.527 -0.057 0.000 0.317 263 F C -0.880 174.443 175.800 -0.796 0.000 1.108 263 F CA -1.363 56.452 58.000 -0.309 0.000 0.957 263 F CB 1.579 40.259 39.000 -0.534 0.000 1.365 263 F HN -0.295 nan 8.300 nan 0.000 0.475 264 Y N 1.960 121.605 120.300 -1.093 0.000 2.434 264 Y HA 0.452 4.980 4.550 -0.036 0.000 0.341 264 Y C -1.178 174.524 175.900 -0.330 0.000 0.965 264 Y CA -1.030 56.546 58.100 -0.873 0.000 1.205 264 Y CB 0.102 37.777 38.460 -1.308 0.000 1.121 264 Y HN 0.368 nan 8.280 nan 0.000 0.507 265 Y N 5.573 125.660 120.300 -0.356 0.000 2.310 265 Y HA 0.295 4.827 4.550 -0.030 0.000 0.326 265 Y C 0.365 176.172 175.900 -0.155 0.000 1.151 265 Y CA -0.754 57.271 58.100 -0.125 0.000 1.195 265 Y CB 1.046 39.472 38.460 -0.057 0.000 1.210 265 Y HN 0.545 nan 8.280 nan 0.000 0.483 266 M N 1.964 121.698 119.600 0.224 0.000 2.180 266 M HA 0.302 4.756 4.480 -0.043 0.000 0.358 266 M C 1.242 177.663 176.300 0.202 0.000 1.233 266 M CA 0.168 55.583 55.300 0.193 0.000 1.114 266 M CB 0.984 33.619 32.600 0.058 0.000 1.594 266 M HN 0.961 nan 8.290 nan 0.000 0.467 267 G N 2.635 111.538 108.800 0.172 0.000 2.501 267 G HA2 -0.140 3.794 3.960 -0.043 0.000 0.220 267 G HA3 -0.140 3.794 3.960 -0.043 0.000 0.220 267 G C 0.977 176.063 174.900 0.310 0.000 1.114 267 G CA 0.855 46.084 45.100 0.216 0.000 0.757 267 G HN 0.864 nan 8.290 nan 0.000 0.559 268 A N -0.794 122.170 122.820 0.240 0.000 2.238 268 A HA 0.547 4.841 4.320 -0.043 0.000 0.208 268 A C 0.306 178.097 177.584 0.345 0.000 1.177 268 A CA -0.081 52.081 52.037 0.209 0.000 0.804 268 A CB -0.154 18.894 19.000 0.080 0.000 0.823 268 A HN 0.447 nan 8.150 nan 0.000 0.482 269 F N 0.361 120.457 119.950 0.244 0.000 3.395 269 F HA 0.437 4.938 4.527 -0.043 0.000 0.382 269 F C -1.385 174.573 175.800 0.263 0.000 1.264 269 F CA -1.494 56.654 58.000 0.245 0.000 1.277 269 F CB 0.731 39.949 39.000 0.363 0.000 1.780 269 F HN 0.185 nan 8.300 nan 0.000 0.691 270 F N 3.059 123.211 119.950 0.337 0.000 2.664 270 F HA 1.042 5.542 4.527 -0.044 0.000 0.317 270 F C -0.369 175.067 175.800 -0.607 0.000 1.108 270 F CA -0.601 57.242 58.000 -0.262 0.000 0.957 270 F CB 1.651 40.512 39.000 -0.232 0.000 1.365 270 F HN 0.516 nan 8.300 nan 0.000 0.475 271 G N -0.916 107.206 108.800 -1.130 0.000 2.335 271 G HA2 0.659 4.594 3.960 -0.043 0.000 0.291 271 G HA3 0.659 4.594 3.960 -0.043 0.000 0.291 271 G C -0.807 173.765 174.900 -0.546 0.000 1.261 271 G CA 0.095 44.720 45.100 -0.791 0.000 0.871 271 G HN 2.166 nan 8.290 nan 0.000 0.491 272 G N -1.302 107.511 108.800 0.021 0.000 2.356 272 G HA2 0.591 4.525 3.960 -0.043 0.000 0.266 272 G HA3 0.591 4.525 3.960 -0.043 0.000 0.266 272 G C 0.132 175.245 174.900 0.355 0.000 1.312 272 G CA 0.780 46.040 45.100 0.267 0.000 0.922 272 G HN 2.203 nan 8.290 nan 0.000 0.480 273 S N -0.552 115.281 115.700 0.221 0.000 2.584 273 S HA 0.391 4.836 4.470 -0.043 0.000 0.270 273 S C 1.666 176.246 174.600 -0.033 0.000 1.346 273 S CA 0.280 58.443 58.200 -0.062 0.000 1.018 273 S CB 1.452 64.587 63.200 -0.109 0.000 0.899 273 S HN 1.438 nan 8.310 nan 0.000 0.542 274 V N 2.038 121.902 119.914 -0.084 0.000 2.282 274 V HA -0.263 3.832 4.120 -0.043 0.000 0.249 274 V C 2.958 179.051 176.094 -0.002 0.000 1.057 274 V CA 2.456 64.737 62.300 -0.030 0.000 1.032 274 V CB -1.323 30.498 31.823 -0.003 0.000 0.645 274 V HN 1.046 nan 8.190 nan 0.000 0.447 275 Q N -0.285 119.509 119.800 -0.010 0.000 2.061 275 Q HA -0.274 4.040 4.340 -0.043 0.000 0.204 275 Q C 2.211 178.215 176.000 0.006 0.000 0.984 275 Q CA 2.057 57.862 55.803 0.003 0.000 0.846 275 Q CB -0.163 28.575 28.738 -0.001 0.000 0.902 275 Q HN 0.634 nan 8.270 nan 0.000 0.421 276 E N -0.041 120.167 120.200 0.013 0.000 2.107 276 E HA -0.095 4.229 4.350 -0.043 0.000 0.191 276 E C 2.209 178.803 176.600 -0.009 0.000 0.982 276 E CA 0.929 57.343 56.400 0.023 0.000 0.809 276 E CB -0.073 29.661 29.700 0.057 0.000 0.756 276 E HN 0.262 nan 8.360 nan 0.000 0.459 277 V N 1.554 121.467 119.914 -0.001 0.000 2.358 277 V HA -0.249 3.845 4.120 -0.043 0.000 0.246 277 V C 2.371 178.452 176.094 -0.021 0.000 1.047 277 V CA 1.625 63.925 62.300 -0.000 0.000 1.035 277 V CB -0.463 31.367 31.823 0.012 0.000 0.658 277 V HN 0.245 nan 8.190 nan 0.000 0.452 278 Q N -0.417 119.382 119.800 -0.002 0.000 2.124 278 Q HA -0.199 4.115 4.340 -0.043 0.000 0.202 278 Q C 2.483 178.451 176.000 -0.053 0.000 0.977 278 Q CA 1.492 57.297 55.803 0.004 0.000 0.850 278 Q CB -0.216 28.544 28.738 0.037 0.000 0.901 278 Q HN 0.571 nan 8.270 nan 0.000 0.429 279 R N 0.474 120.932 120.500 -0.069 0.000 2.083 279 R HA -0.150 4.165 4.340 -0.043 0.000 0.237 279 R C 2.387 178.510 176.300 -0.295 0.000 1.137 279 R CA 1.303 57.340 56.100 -0.104 0.000 0.951 279 R CB -0.467 29.811 30.300 -0.035 0.000 0.851 279 R HN 0.255 nan 8.270 nan 0.000 0.434 280 L N 0.729 121.665 121.223 -0.479 0.000 1.994 280 L HA -0.205 4.109 4.340 -0.043 0.000 0.208 280 L C 2.465 178.951 176.870 -0.640 0.000 1.071 280 L CA 2.209 56.423 54.840 -1.043 0.000 0.745 280 L CB -0.548 41.027 42.059 -0.807 0.000 0.892 280 L HN 0.364 nan 8.230 nan 0.000 0.431 281 T N -2.864 111.500 114.554 -0.316 0.000 2.821 281 T HA -0.236 4.088 4.350 -0.043 0.000 0.267 281 T C 1.998 176.632 174.700 -0.111 0.000 1.046 281 T CA 1.183 63.176 62.100 -0.177 0.000 1.139 281 T CB -0.471 68.373 68.868 -0.039 0.000 0.871 281 T HN 0.372 nan 8.240 nan 0.000 0.454 282 R N 1.415 121.861 120.500 -0.092 0.000 2.080 282 R HA -0.023 4.291 4.340 -0.043 0.000 0.236 282 R C 2.761 179.031 176.300 -0.050 0.000 1.137 282 R CA 1.576 57.662 56.100 -0.024 0.000 0.943 282 R CB -0.854 29.433 30.300 -0.022 0.000 0.846 282 R HN 0.483 nan 8.270 nan 0.000 0.431 283 A N 0.330 123.073 122.820 -0.128 0.000 1.883 283 A HA -0.200 4.094 4.320 -0.043 0.000 0.217 283 A C 2.520 180.054 177.584 -0.082 0.000 1.186 283 A CA 1.697 53.688 52.037 -0.077 0.000 0.624 283 A CB -0.983 18.003 19.000 -0.023 0.000 0.822 283 A HN 0.620 nan 8.150 nan 0.000 0.444 284 C N -1.832 117.369 119.300 -0.166 0.000 2.446 284 C HA -0.052 4.383 4.460 -0.043 0.000 0.277 284 C C 2.643 177.538 174.990 -0.158 0.000 1.275 284 C CA 1.193 60.121 59.018 -0.151 0.000 1.727 284 C CB -1.489 26.138 27.740 -0.188 0.000 2.010 284 C HN 0.828 nan 8.230 nan 0.000 0.486 285 H N 1.239 120.198 119.070 -0.185 0.000 2.319 285 H HA -0.152 4.378 4.556 -0.044 0.000 0.299 285 H C 2.187 177.436 175.328 -0.132 0.000 1.092 285 H CA 2.105 58.062 56.048 -0.151 0.000 1.302 285 H CB -0.470 29.234 29.762 -0.097 0.000 1.373 285 H HN 0.539 nan 8.280 nan 0.000 0.497 286 Q N -0.351 119.300 119.800 -0.247 0.000 2.061 286 Q HA -0.139 4.175 4.340 -0.043 0.000 0.204 286 Q C 2.579 178.469 176.000 -0.182 0.000 0.984 286 Q CA 1.459 57.114 55.803 -0.247 0.000 0.846 286 Q CB -0.236 28.429 28.738 -0.122 0.000 0.902 286 Q HN 0.609 nan 8.270 nan 0.000 0.421 287 A N 0.680 123.419 122.820 -0.135 0.000 1.902 287 A HA -0.192 4.102 4.320 -0.043 0.000 0.217 287 A C 2.054 179.537 177.584 -0.169 0.000 1.181 287 A CA 1.457 53.449 52.037 -0.075 0.000 0.623 287 A CB -0.488 18.549 19.000 0.062 0.000 0.818 287 A HN 0.300 nan 8.150 nan 0.000 0.443 288 M N -1.264 118.096 119.600 -0.400 0.000 2.132 288 M HA -0.125 4.329 4.480 -0.043 0.000 0.263 288 M C 2.381 178.592 176.300 -0.149 0.000 1.065 288 M CA 1.590 56.680 55.300 -0.350 0.000 1.122 288 M CB -0.399 31.994 32.600 -0.345 0.000 1.365 288 M HN 0.423 nan 8.290 nan 0.000 0.411 289 M N -0.673 118.813 119.600 -0.190 0.000 2.117 289 M HA -0.178 4.276 4.480 -0.043 0.000 0.262 289 M C 2.159 178.407 176.300 -0.087 0.000 1.065 289 M CA 1.257 56.466 55.300 -0.151 0.000 1.114 289 M CB -0.498 31.950 32.600 -0.253 0.000 1.361 289 M HN 0.123 nan 8.290 nan 0.000 0.408 290 V N 0.527 120.395 119.914 -0.078 0.000 2.287 290 V HA -0.293 3.801 4.120 -0.043 0.000 0.248 290 V C 1.749 177.840 176.094 -0.006 0.000 1.053 290 V CA 2.069 64.348 62.300 -0.034 0.000 1.027 290 V CB -0.753 31.059 31.823 -0.018 0.000 0.646 290 V HN 0.384 nan 8.190 nan 0.000 0.447 291 D N -0.633 119.777 120.400 0.018 0.000 2.104 291 D HA -0.218 4.397 4.640 -0.043 0.000 0.194 291 D C 2.205 178.520 176.300 0.025 0.000 0.994 291 D CA 1.644 55.672 54.000 0.048 0.000 0.830 291 D CB -0.227 40.646 40.800 0.121 0.000 0.959 291 D HN 0.544 nan 8.370 nan 0.000 0.452 292 Q N 0.022 119.828 119.800 0.009 0.000 2.030 292 Q HA -0.166 4.148 4.340 -0.043 0.000 0.204 292 Q C 2.033 178.032 176.000 -0.001 0.000 0.986 292 Q CA 1.829 57.635 55.803 0.005 0.000 0.843 292 Q CB -0.161 28.574 28.738 -0.005 0.000 0.904 292 Q HN 0.237 nan 8.270 nan 0.000 0.420 293 A N 0.611 123.425 122.820 -0.010 0.000 1.978 293 A HA -0.188 4.106 4.320 -0.043 0.000 0.220 293 A C 1.436 179.015 177.584 -0.007 0.000 1.170 293 A CA 1.704 53.735 52.037 -0.011 0.000 0.636 293 A CB -0.621 18.369 19.000 -0.017 0.000 0.810 293 A HN 0.595 nan 8.150 nan 0.000 0.448 294 N N -0.849 117.849 118.700 -0.003 0.000 2.383 294 N HA 0.276 4.990 4.740 -0.043 0.000 0.192 294 N C 0.719 176.228 175.510 -0.002 0.000 1.141 294 N CA 0.279 53.327 53.050 -0.003 0.000 0.851 294 N CB 0.081 38.567 38.487 -0.002 0.000 0.976 294 N HN 0.573 nan 8.380 nan 0.000 0.465 295 G N 1.910 110.711 108.800 0.001 0.000 2.295 295 G HA2 -0.271 3.663 3.960 -0.043 0.000 0.287 295 G HA3 -0.271 3.663 3.960 -0.043 0.000 0.287 295 G C -0.269 174.633 174.900 0.003 0.000 1.055 295 G CA 0.221 45.322 45.100 0.001 0.000 0.922 295 G HN 0.404 nan 8.290 nan 0.000 0.503 296 I N -1.115 119.463 120.570 0.013 0.000 2.722 296 I HA 0.673 4.817 4.170 -0.043 0.000 0.295 296 I C -0.850 175.290 176.117 0.039 0.000 1.161 296 I CA -1.154 60.155 61.300 0.015 0.000 1.032 296 I CB 2.000 40.004 38.000 0.007 0.000 1.244 296 I HN 0.179 nan 8.210 nan 0.000 0.421 297 E N 6.410 126.631 120.200 0.035 0.000 2.218 297 E HA 0.652 4.976 4.350 -0.043 0.000 0.263 297 E C -0.911 175.696 176.600 0.012 0.000 0.879 297 E CA -0.746 55.695 56.400 0.069 0.000 0.762 297 E CB 1.817 31.572 29.700 0.092 0.000 1.166 297 E HN 0.745 nan 8.360 nan 0.000 0.415 298 A N 3.633 126.476 122.820 0.037 0.000 2.520 298 A HA 0.014 4.309 4.320 -0.043 0.000 0.235 298 A C 1.307 178.730 177.584 -0.269 0.000 1.065 298 A CA 0.124 52.109 52.037 -0.086 0.000 0.764 298 A CB 0.896 19.809 19.000 -0.145 0.000 1.002 298 A HN 0.742 nan 8.150 nan 0.000 0.502 299 V N 1.656 121.404 119.914 -0.276 0.000 2.324 299 V HA -0.214 3.880 4.120 -0.043 0.000 0.250 299 V C 1.130 176.674 176.094 -0.917 0.000 1.060 299 V CA 2.192 64.186 62.300 -0.511 0.000 1.042 299 V CB -0.394 31.221 31.823 -0.347 0.000 0.650 299 V HN 0.867 nan 8.190 nan 0.000 0.450 300 W N -0.246 120.892 121.300 -0.271 0.000 2.693 300 W HA 0.409 5.046 4.660 -0.039 0.000 0.415 300 W C 1.107 177.570 176.519 -0.093 0.000 0.932 300 W CA -0.104 57.131 57.345 -0.184 0.000 2.200 300 W CB 0.029 29.540 29.460 0.084 0.000 1.188 300 W HN 0.435 nan 8.180 nan 0.000 0.665 301 H N -0.275 118.920 119.070 0.208 0.000 1.452 301 H HA -0.318 4.213 4.556 -0.042 0.000 0.090 301 H C 1.632 177.117 175.328 0.263 0.000 0.692 301 H CA 1.687 57.852 56.048 0.194 0.000 1.901 301 H CB -1.669 28.178 29.762 0.143 0.000 2.257 301 H HN 0.226 nan 8.280 nan 0.000 0.961 302 D N 1.628 122.232 120.400 0.341 0.000 2.190 302 D HA -0.161 4.453 4.640 -0.043 0.000 0.200 302 D C 1.669 178.069 176.300 0.168 0.000 0.992 302 D CA 1.945 56.068 54.000 0.204 0.000 0.854 302 D CB -0.648 40.201 40.800 0.081 0.000 0.936 302 D HN 0.715 nan 8.370 nan 0.000 0.462 303 E N 0.653 120.974 120.200 0.202 0.000 2.106 303 E HA -0.134 4.191 4.350 -0.043 0.000 0.192 303 E C 1.897 178.555 176.600 0.097 0.000 0.984 303 E CA 1.032 57.513 56.400 0.136 0.000 0.806 303 E CB 0.126 29.950 29.700 0.207 0.000 0.750 303 E HN 0.149 nan 8.360 nan 0.000 0.458 304 S N -0.217 115.574 115.700 0.152 0.000 2.368 304 S HA -0.172 4.272 4.470 -0.043 0.000 0.225 304 S C 1.622 176.170 174.600 -0.087 0.000 1.030 304 S CA 1.495 59.727 58.200 0.053 0.000 0.999 304 S CB -0.405 62.776 63.200 -0.030 0.000 0.844 304 S HN 0.464 nan 8.310 nan 0.000 0.459 305 H N 0.512 119.602 119.070 0.033 0.000 2.395 305 H HA 0.081 4.612 4.556 -0.041 0.000 0.299 305 H C 2.066 177.372 175.328 -0.037 0.000 1.070 305 H CA 1.127 57.175 56.048 -0.001 0.000 1.356 305 H CB -0.262 29.493 29.762 -0.012 0.000 1.401 305 H HN 0.174 nan 8.280 nan 0.000 0.524 306 L N 0.744 121.974 121.223 0.012 0.000 2.012 306 L HA -0.187 4.127 4.340 -0.043 0.000 0.210 306 L C 1.726 178.568 176.870 -0.048 0.000 1.073 306 L CA 1.700 56.466 54.840 -0.124 0.000 0.748 306 L CB -0.571 41.342 42.059 -0.244 0.000 0.891 306 L HN 0.267 nan 8.230 nan 0.000 0.431 307 N N -0.133 118.551 118.700 -0.027 0.000 2.120 307 N HA -0.237 4.478 4.740 -0.043 0.000 0.188 307 N C 1.866 177.338 175.510 -0.064 0.000 1.024 307 N CA 1.476 54.534 53.050 0.013 0.000 0.852 307 N CB -0.102 38.385 38.487 0.000 0.000 1.003 307 N HN 0.302 nan 8.380 nan 0.000 0.424 308 K N 0.765 121.112 120.400 -0.089 0.000 2.057 308 K HA -0.150 4.145 4.320 -0.043 0.000 0.207 308 K C 2.010 178.603 176.600 -0.011 0.000 1.049 308 K CA 1.039 57.264 56.287 -0.103 0.000 0.931 308 K CB -0.695 31.765 32.500 -0.067 0.000 0.714 308 K HN 0.164 nan 8.250 nan 0.000 0.440 309 Y N 0.610 120.878 120.300 -0.052 0.000 2.145 309 Y HA -0.110 4.413 4.550 -0.044 0.000 0.286 309 Y C 1.574 177.481 175.900 0.011 0.000 1.145 309 Y CA 1.843 59.948 58.100 0.009 0.000 1.148 309 Y CB -0.013 38.392 38.460 -0.091 0.000 0.981 309 Y HN 0.019 nan 8.280 nan 0.000 0.507 310 L N -0.689 120.540 121.223 0.010 0.000 2.395 310 L HA -0.126 4.188 4.340 -0.043 0.000 0.218 310 L C 2.167 178.976 176.870 -0.101 0.000 1.130 310 L CA 0.323 55.092 54.840 -0.120 0.000 0.826 310 L CB -0.418 41.419 42.059 -0.370 0.000 0.941 310 L HN 0.315 nan 8.230 nan 0.000 0.451 311 L N -0.038 121.138 121.223 -0.078 0.000 2.005 311 L HA -0.133 4.181 4.340 -0.043 0.000 0.207 311 L C 2.609 179.315 176.870 -0.273 0.000 1.072 311 L CA 1.761 56.514 54.840 -0.144 0.000 0.744 311 L CB -0.426 41.524 42.059 -0.181 0.000 0.895 311 L HN 0.100 nan 8.230 nan 0.000 0.433 312 R N -0.911 119.396 120.500 -0.322 0.000 2.240 312 R HA 0.107 4.421 4.340 -0.043 0.000 0.203 312 R C -0.072 175.755 176.300 -0.787 0.000 1.011 312 R CA 0.380 56.181 56.100 -0.498 0.000 1.007 312 R CB -0.705 29.301 30.300 -0.490 0.000 0.911 312 R HN 0.525 nan 8.270 nan 0.000 0.468 313 H N 0.542 119.310 119.070 -0.504 0.000 2.854 313 H HA 0.245 4.775 4.556 -0.044 0.000 0.275 313 H C -0.552 174.535 175.328 -0.401 0.000 1.198 313 H CA -0.665 55.085 56.048 -0.498 0.000 1.489 313 H CB 0.901 30.192 29.762 -0.785 0.000 1.519 313 H HN -0.343 nan 8.280 nan 0.000 0.503 314 K N 3.741 123.916 120.400 -0.376 0.000 2.412 314 K HA 0.121 4.415 4.320 -0.043 0.000 0.281 314 K C -2.362 174.142 176.600 -0.159 0.000 1.027 314 K CA -1.645 54.306 56.287 -0.560 0.000 0.989 314 K CB 0.360 32.067 32.500 -1.323 0.000 0.935 314 K HN 0.436 nan 8.250 nan 0.000 0.475 315 P HA 0.032 nan 4.420 nan 0.000 0.271 315 P C 0.543 178.082 177.300 0.399 0.000 1.218 315 P CA -0.117 63.106 63.100 0.204 0.000 0.780 315 P CB 0.442 32.243 31.700 0.169 0.000 0.901 316 T N -1.273 113.451 114.554 0.283 0.000 3.088 316 T HA 0.129 4.454 4.350 -0.043 0.000 0.259 316 T C 0.546 175.372 174.700 0.210 0.000 1.122 316 T CA 0.594 62.856 62.100 0.270 0.000 1.095 316 T CB -0.038 68.951 68.868 0.201 0.000 0.930 316 T HN 0.363 nan 8.240 nan 0.000 0.508 317 K N 0.271 120.789 120.400 0.196 0.000 2.508 317 K HA 0.668 4.962 4.320 -0.043 0.000 0.260 317 K C -1.874 174.790 176.600 0.107 0.000 0.949 317 K CA -0.903 55.433 56.287 0.083 0.000 0.834 317 K CB 3.192 35.659 32.500 -0.055 0.000 1.365 317 K HN -0.119 nan 8.250 nan 0.000 0.437 318 V N 3.126 123.041 119.914 0.001 0.000 2.487 318 V HA 0.376 4.470 4.120 -0.043 0.000 0.298 318 V C -0.407 175.540 176.094 -0.245 0.000 1.028 318 V CA -0.947 61.336 62.300 -0.028 0.000 0.860 318 V CB 1.463 33.260 31.823 -0.044 0.000 0.991 318 V HN 0.557 nan 8.190 nan 0.000 0.427 319 L N 4.125 125.162 121.223 -0.310 0.000 2.305 319 L HA 0.426 4.740 4.340 -0.043 0.000 0.281 319 L C 1.031 177.648 176.870 -0.422 0.000 1.085 319 L CA -0.058 54.460 54.840 -0.536 0.000 0.813 319 L CB 1.525 43.097 42.059 -0.811 0.000 1.157 319 L HN 0.859 nan 8.230 nan 0.000 0.436 320 S N 2.768 118.131 115.700 -0.561 0.000 2.596 320 S HA 0.169 4.614 4.470 -0.043 0.000 0.260 320 S C -1.885 172.494 174.600 -0.368 0.000 1.336 320 S CA -0.970 56.720 58.200 -0.851 0.000 0.993 320 S CB 0.544 62.648 63.200 -1.826 0.000 0.923 320 S HN 0.466 nan 8.310 nan 0.000 0.567 321 P HA 0.024 nan 4.420 nan 0.000 0.239 321 P C 0.698 177.978 177.300 -0.034 0.000 1.184 321 P CA 0.680 63.753 63.100 -0.044 0.000 0.760 321 P CB -0.167 31.558 31.700 0.040 0.000 0.884 322 E N -1.228 118.838 120.200 -0.223 0.000 2.171 322 E HA -0.219 4.105 4.350 -0.043 0.000 0.197 322 E C 0.912 177.375 176.600 -0.229 0.000 0.997 322 E CA 1.223 57.451 56.400 -0.287 0.000 0.810 322 E CB -0.612 28.880 29.700 -0.345 0.000 0.738 322 E HN 0.459 nan 8.360 nan 0.000 0.467 323 Y N -0.550 119.755 120.300 0.009 0.000 2.511 323 Y HA 0.249 4.771 4.550 -0.046 0.000 0.279 323 Y C 0.437 176.579 175.900 0.405 0.000 1.157 323 Y CA 0.186 58.396 58.100 0.184 0.000 1.300 323 Y CB 0.686 39.113 38.460 -0.056 0.000 1.052 323 Y HN -0.077 nan 8.280 nan 0.000 0.529 324 L N 0.310 121.745 121.223 0.353 0.000 2.673 324 L HA 0.217 4.531 4.340 -0.043 0.000 0.255 324 L C -1.555 175.438 176.870 0.204 0.000 1.015 324 L CA -0.162 54.833 54.840 0.259 0.000 0.930 324 L CB 0.815 43.036 42.059 0.270 0.000 1.185 324 L HN 0.124 nan 8.230 nan 0.000 0.457 325 W N 3.555 124.778 121.300 -0.127 0.000 2.882 325 W HA 0.493 5.117 4.660 -0.060 0.000 0.345 325 W C -1.368 175.055 176.519 -0.160 0.000 1.125 325 W CA -0.475 56.787 57.345 -0.139 0.000 1.167 325 W CB 2.268 31.620 29.460 -0.179 0.000 1.431 325 W HN 0.329 nan 8.180 nan 0.000 0.543 326 D N 2.931 122.851 120.400 -0.800 0.000 2.358 326 D HA 0.072 4.686 4.640 -0.043 0.000 0.253 326 D C 0.508 176.529 176.300 -0.465 0.000 1.288 326 D CA -0.111 53.597 54.000 -0.487 0.000 0.950 326 D CB 1.649 42.190 40.800 -0.432 0.000 1.197 326 D HN 0.512 nan 8.370 nan 0.000 0.550 327 Q N 2.469 122.211 119.800 -0.098 0.000 2.172 327 Q HA -0.148 4.166 4.340 -0.043 0.000 0.200 327 Q C 1.558 177.586 176.000 0.046 0.000 0.964 327 Q CA 1.063 56.934 55.803 0.112 0.000 0.855 327 Q CB 0.370 29.203 28.738 0.158 0.000 0.918 327 Q HN 0.608 nan 8.270 nan 0.000 0.444 328 Q N 0.033 119.824 119.800 -0.015 0.000 2.050 328 Q HA -0.204 4.111 4.340 -0.043 0.000 0.202 328 Q C 2.078 178.061 176.000 -0.028 0.000 0.980 328 Q CA 1.460 57.259 55.803 -0.007 0.000 0.840 328 Q CB -0.069 28.659 28.738 -0.018 0.000 0.898 328 Q HN 0.406 nan 8.270 nan 0.000 0.424 329 L N -0.300 120.867 121.223 -0.093 0.000 2.156 329 L HA -0.030 4.285 4.340 -0.043 0.000 0.208 329 L C 1.395 178.200 176.870 -0.107 0.000 1.095 329 L CA 1.578 56.350 54.840 -0.114 0.000 0.770 329 L CB 0.192 42.146 42.059 -0.176 0.000 0.914 329 L HN 0.286 nan 8.230 nan 0.000 0.439 330 L N -1.898 119.247 121.223 -0.130 0.000 3.086 330 L HA 0.461 4.775 4.340 -0.043 0.000 0.274 330 L C 1.103 178.139 176.870 0.276 0.000 1.184 330 L CA 0.071 54.882 54.840 -0.049 0.000 1.002 330 L CB 0.133 41.912 42.059 -0.467 0.000 1.383 330 L HN 0.333 nan 8.230 nan 0.000 0.582 331 G N 0.751 109.720 108.800 0.282 0.000 2.539 331 G HA2 -0.330 3.605 3.960 -0.043 0.000 0.256 331 G HA3 -0.330 3.605 3.960 -0.043 0.000 0.256 331 G C -1.164 174.085 174.900 0.583 0.000 1.233 331 G CA 0.144 45.464 45.100 0.366 0.000 0.936 331 G HN 0.166 nan 8.290 nan 0.000 0.571 332 W N 3.062 124.502 121.300 0.235 0.000 2.330 332 W HA 0.552 5.183 4.660 -0.049 0.000 0.286 332 W C -2.055 174.487 176.519 0.038 0.000 1.019 332 W CA -2.078 55.324 57.345 0.095 0.000 1.485 332 W CB -0.226 29.256 29.460 0.037 0.000 1.457 332 W HN 0.668 nan 8.180 nan 0.000 0.359 333 P HA 0.239 nan 4.420 nan 0.000 0.269 333 P C 0.811 178.209 177.300 0.164 0.000 1.215 333 P CA 0.211 63.452 63.100 0.235 0.000 0.780 333 P CB 0.879 32.738 31.700 0.266 0.000 0.898 334 A N 1.949 124.818 122.820 0.080 0.000 1.948 334 A HA -0.175 4.119 4.320 -0.043 0.000 0.220 334 A C 2.123 179.717 177.584 0.017 0.000 1.177 334 A CA 1.967 54.013 52.037 0.014 0.000 0.636 334 A CB -1.411 17.587 19.000 -0.003 0.000 0.815 334 A HN 0.435 nan 8.150 nan 0.000 0.449 335 V N -0.096 119.837 119.914 0.031 0.000 2.720 335 V HA -0.026 4.068 4.120 -0.043 0.000 0.256 335 V C 0.763 176.868 176.094 0.018 0.000 1.082 335 V CA 1.034 63.320 62.300 -0.023 0.000 1.101 335 V CB -0.414 31.405 31.823 -0.006 0.000 0.693 335 V HN 0.449 nan 8.190 nan 0.000 0.479 336 L N 1.082 122.328 121.223 0.037 0.000 2.282 336 L HA 0.365 4.679 4.340 -0.043 0.000 0.287 336 L C 1.438 178.436 176.870 0.213 0.000 1.075 336 L CA -0.119 54.736 54.840 0.025 0.000 0.839 336 L CB 0.695 42.554 42.059 -0.333 0.000 1.219 336 L HN 0.163 nan 8.230 nan 0.000 0.434 337 R N 1.671 122.263 120.500 0.154 0.000 2.153 337 R HA 0.069 4.383 4.340 -0.043 0.000 0.218 337 R C -0.018 176.426 176.300 0.239 0.000 1.072 337 R CA 0.792 56.994 56.100 0.169 0.000 0.990 337 R CB 0.149 30.492 30.300 0.072 0.000 0.889 337 R HN 0.514 nan 8.270 nan 0.000 0.452 338 K N 0.598 121.062 120.400 0.107 0.000 2.469 338 K HA 0.414 4.708 4.320 -0.043 0.000 0.254 338 K C -1.184 175.242 176.600 -0.290 0.000 0.939 338 K CA -0.575 55.706 56.287 -0.010 0.000 0.812 338 K CB 2.557 35.040 32.500 -0.029 0.000 1.301 338 K HN -0.127 nan 8.250 nan 0.000 0.433 339 L N 3.772 124.713 121.223 -0.470 0.000 2.295 339 L HA 0.436 4.751 4.340 -0.043 0.000 0.281 339 L C 0.905 177.592 176.870 -0.305 0.000 1.018 339 L CA -0.469 54.050 54.840 -0.535 0.000 0.841 339 L CB 1.042 42.623 42.059 -0.798 0.000 1.218 339 L HN 0.558 nan 8.230 nan 0.000 0.424 340 R N 2.617 122.978 120.500 -0.232 0.000 2.105 340 R HA 0.198 4.512 4.340 -0.043 0.000 0.214 340 R C -0.107 176.217 176.300 0.040 0.000 1.091 340 R CA 0.805 56.822 56.100 -0.138 0.000 1.007 340 R CB 0.549 30.681 30.300 -0.280 0.000 0.912 340 R HN 0.372 nan 8.270 nan 0.000 0.450 341 F N 1.704 121.553 119.950 -0.168 0.000 2.653 341 F HA 0.259 4.760 4.527 -0.043 0.000 0.327 341 F C -1.125 174.582 175.800 -0.154 0.000 1.195 341 F CA -0.759 57.081 58.000 -0.267 0.000 0.993 341 F CB 1.892 40.744 39.000 -0.246 0.000 1.259 341 F HN -0.116 nan 8.300 nan 0.000 0.478 342 T N 2.567 116.883 114.554 -0.396 0.000 2.906 342 T HA 0.796 5.120 4.350 -0.043 0.000 0.295 342 T C -0.288 174.184 174.700 -0.381 0.000 1.061 342 T CA -0.810 61.112 62.100 -0.295 0.000 1.000 342 T CB 1.677 70.468 68.868 -0.127 0.000 1.103 342 T HN 0.850 nan 8.240 nan 0.000 0.486 343 A N 1.696 124.335 122.820 -0.302 0.000 2.531 343 A HA 0.534 4.828 4.320 -0.043 0.000 0.236 343 A C 0.259 177.744 177.584 -0.165 0.000 1.062 343 A CA -0.439 51.442 52.037 -0.261 0.000 0.760 343 A CB -0.200 18.668 19.000 -0.221 0.000 0.995 343 A HN 0.934 nan 8.150 nan 0.000 0.501 344 V N 5.832 125.664 119.914 -0.137 0.000 2.350 344 V HA 0.253 4.347 4.120 -0.043 0.000 0.276 344 V C -1.568 174.536 176.094 0.016 0.000 1.028 344 V CA -1.066 61.227 62.300 -0.011 0.000 0.860 344 V CB 0.610 32.504 31.823 0.119 0.000 0.990 344 V HN 0.941 nan 8.190 nan 0.000 0.453 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.117 63.100 0.029 0.000 0.800 345 P CB 0.000 31.716 31.700 0.027 0.000 0.726