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 2qk5_1_A DATA FIRST_RESID 53 DATA SEQUENCE AAGRRGSFVE MVDNLRGKSG QGYYVEMTVG SPPQTLNILV DTGSSNFAVG DATA SEQUENCE AAPHPFLHRY YQRQLSSTYR DLRKGVYVPY TQGKWEGELG TDLVSIPHGP DATA SEQUENCE NVTVRANIAA ITESDKFFIN GSNWEGILGL AYAEIARPDD SLEPFFDSLV DATA SEQUENCE KQTHVPNLFS LQLcGAGFPL NQSEVLASVG GSMIIGGIDH SLYTGSLWYT DATA SEQUENCE PIRREWYYEV IIVRVEINGQ DLKMDcKEYN YDKSIVDSGT TNLRLPKKVF DATA SEQUENCE EAAVKSIKAA SSTEKFPDGF WLGEQLVcWQ AGTTPWNIFP VISLYLMGEV DATA SEQUENCE TNQSFRITIL PQQYLRPVED VATSQDDcYK FAISQSSTGT VMGAVIMEGF DATA SEQUENCE YVVFDRARKR IGFAVSAcHV HDEFRTAAVE GPFVTLDMED cGYNI 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.567 177.584 -0.028 0.000 1.274 53 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 53 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 54 A N -0.214 122.584 122.820 -0.037 0.000 2.508 54 A HA 0.650 4.973 4.320 0.005 0.000 0.297 54 A C 0.095 177.642 177.584 -0.061 0.000 1.036 54 A CA 0.335 52.344 52.037 -0.046 0.000 0.957 54 A CB 0.229 19.199 19.000 -0.051 0.000 1.428 54 A HN 2.495 nan 8.150 nan 0.000 0.393 55 G N 1.905 110.672 108.800 -0.055 0.000 2.272 55 G HA2 0.419 4.381 3.960 0.005 0.000 0.247 55 G HA3 0.419 4.381 3.960 0.005 0.000 0.247 55 G C 0.057 174.908 174.900 -0.081 0.000 1.272 55 G CA -0.200 44.862 45.100 -0.063 0.000 0.921 55 G HN 0.782 nan 8.290 nan 0.000 0.495 56 R N 2.389 122.827 120.500 -0.105 0.000 2.265 56 R HA 0.242 4.585 4.340 0.005 0.000 0.314 56 R C 0.398 176.674 176.300 -0.041 0.000 1.053 56 R CA -0.432 55.595 56.100 -0.123 0.000 0.931 56 R CB 1.440 31.619 30.300 -0.201 0.000 1.024 56 R HN 0.539 nan 8.270 nan 0.000 0.457 57 R N 0.777 121.278 120.500 0.001 0.000 2.490 57 R HA 0.220 4.563 4.340 0.005 0.000 0.278 57 R C 0.404 176.782 176.300 0.131 0.000 1.069 57 R CA -0.344 55.785 56.100 0.048 0.000 1.080 57 R CB 1.063 31.381 30.300 0.031 0.000 1.030 57 R HN 0.661 nan 8.270 nan 0.000 0.491 58 G N 0.060 108.907 108.800 0.080 0.000 2.347 58 G HA2 0.216 4.179 3.960 0.005 0.000 0.314 58 G HA3 0.216 4.179 3.960 0.005 0.000 0.314 58 G C 0.021 174.965 174.900 0.073 0.000 1.126 58 G CA -0.504 44.656 45.100 0.100 0.000 0.929 58 G HN 0.563 nan 8.290 nan 0.000 0.441 59 S N 1.514 117.265 115.700 0.084 0.000 2.557 59 S HA 0.201 4.674 4.470 0.005 0.000 0.223 59 S C -0.065 174.279 174.600 -0.426 0.000 0.969 59 S CA -0.181 57.919 58.200 -0.167 0.000 0.927 59 S CB 0.000 63.038 63.200 -0.270 0.000 0.806 59 S HN 0.525 nan 8.310 nan 0.000 0.489 60 F N 0.370 120.348 119.950 0.046 0.000 2.761 60 F HA 0.336 4.866 4.527 0.005 0.000 0.367 60 F C 1.215 177.042 175.800 0.044 0.000 1.386 60 F CA -0.555 57.476 58.000 0.052 0.000 1.177 60 F CB -0.112 38.928 39.000 0.066 0.000 1.092 60 F HN -0.128 nan 8.300 nan 0.000 0.517 61 V N -0.043 119.943 119.914 0.121 0.000 2.439 61 V HA -0.339 3.784 4.120 0.005 0.000 0.253 61 V C 2.406 178.561 176.094 0.102 0.000 1.074 61 V CA 2.407 64.760 62.300 0.088 0.000 1.076 61 V CB -0.340 31.508 31.823 0.043 0.000 0.664 61 V HN 0.607 nan 8.190 nan 0.000 0.461 62 E N -0.573 119.700 120.200 0.123 0.000 2.268 62 E HA -0.174 4.179 4.350 0.005 0.000 0.195 62 E C 2.048 178.748 176.600 0.166 0.000 0.995 62 E CA 1.112 57.594 56.400 0.137 0.000 0.836 62 E CB -0.011 29.766 29.700 0.128 0.000 0.763 62 E HN 0.615 nan 8.360 nan 0.000 0.491 63 M N 0.016 119.722 119.600 0.176 0.000 2.461 63 M HA 0.116 4.599 4.480 0.005 0.000 0.255 63 M C 0.208 176.567 176.300 0.100 0.000 1.137 63 M CA -0.171 55.220 55.300 0.152 0.000 1.086 63 M CB 1.282 33.976 32.600 0.157 0.000 1.356 63 M HN -0.177 nan 8.290 nan 0.000 0.487 64 V N 2.761 122.730 119.914 0.092 0.000 2.673 64 V HA -0.087 4.036 4.120 0.005 0.000 0.303 64 V C 0.176 176.273 176.094 0.005 0.000 1.046 64 V CA 0.599 62.927 62.300 0.046 0.000 1.126 64 V CB 0.228 32.076 31.823 0.041 0.000 0.934 64 V HN 0.549 nan 8.190 nan 0.000 0.487 65 D N 2.694 123.087 120.400 -0.013 0.000 2.870 65 D HA -0.167 4.476 4.640 0.005 0.000 0.228 65 D C 0.835 177.091 176.300 -0.072 0.000 1.147 65 D CA 1.214 55.189 54.000 -0.041 0.000 0.757 65 D CB -1.116 39.657 40.800 -0.045 0.000 1.091 65 D HN 0.918 nan 8.370 nan 0.000 0.429 66 N N -0.071 118.601 118.700 -0.047 0.000 2.336 66 N HA 0.001 4.744 4.740 0.005 0.000 0.189 66 N C 0.449 175.930 175.510 -0.048 0.000 1.113 66 N CA 0.124 53.140 53.050 -0.056 0.000 0.858 66 N CB 0.247 38.761 38.487 0.044 0.000 0.970 66 N HN 0.342 nan 8.380 nan 0.000 0.471 67 L N 0.120 121.306 121.223 -0.062 0.000 2.334 67 L HA 0.564 4.907 4.340 0.005 0.000 0.270 67 L C 0.314 177.089 176.870 -0.158 0.000 1.018 67 L CA -0.884 53.898 54.840 -0.097 0.000 0.811 67 L CB 1.488 43.526 42.059 -0.035 0.000 1.271 67 L HN -0.077 nan 8.230 nan 0.000 0.443 68 R N 0.062 120.331 120.500 -0.384 0.000 2.799 68 R HA 0.814 5.157 4.340 0.005 0.000 0.270 68 R C -0.530 175.419 176.300 -0.584 0.000 1.010 68 R CA -0.479 55.345 56.100 -0.459 0.000 0.916 68 R CB 2.263 32.266 30.300 -0.494 0.000 1.228 68 R HN 0.857 nan 8.270 nan 0.000 0.469 69 G N 0.887 109.487 108.800 -0.333 0.000 2.306 69 G HA2 0.007 3.970 3.960 0.005 0.000 0.262 69 G HA3 0.007 3.970 3.960 0.005 0.000 0.262 69 G C -1.779 172.766 174.900 -0.592 0.000 1.263 69 G CA -0.427 44.474 45.100 -0.331 0.000 1.088 69 G HN 0.714 nan 8.290 nan 0.000 0.489 70 K N -2.183 117.713 120.400 -0.841 0.000 2.597 70 K HA 0.674 4.997 4.320 0.005 0.000 0.282 70 K C 1.217 177.491 176.600 -0.544 0.000 0.975 70 K CA 0.123 55.992 56.287 -0.696 0.000 0.867 70 K CB 1.225 33.574 32.500 -0.252 0.000 1.465 70 K HN 1.370 nan 8.250 nan 0.000 0.417 71 S N 0.340 115.966 115.700 -0.123 0.000 2.374 71 S HA -0.193 4.280 4.470 0.005 0.000 0.227 71 S C 1.898 176.513 174.600 0.026 0.000 1.037 71 S CA 1.566 59.822 58.200 0.093 0.000 1.024 71 S CB -1.048 62.246 63.200 0.156 0.000 0.861 71 S HN 0.841 nan 8.310 nan 0.000 0.456 72 G N 0.509 109.304 108.800 -0.008 0.000 2.471 72 G HA2 -0.023 3.940 3.960 0.005 0.000 0.219 72 G HA3 -0.023 3.940 3.960 0.005 0.000 0.219 72 G C 1.395 176.300 174.900 0.009 0.000 1.125 72 G CA 0.594 45.696 45.100 0.004 0.000 0.775 72 G HN 0.670 nan 8.290 nan 0.000 0.548 73 Q N -0.914 118.885 119.800 -0.001 0.000 2.164 73 Q HA 0.386 4.729 4.340 0.005 0.000 0.226 73 Q C 0.701 176.831 176.000 0.217 0.000 0.813 73 Q CA 0.128 55.978 55.803 0.079 0.000 0.978 73 Q CB 1.687 30.445 28.738 0.033 0.000 1.149 73 Q HN 0.439 nan 8.270 nan 0.000 0.489 74 G N 0.848 109.681 108.800 0.055 0.000 2.692 74 G HA2 -0.238 3.725 3.960 0.005 0.000 0.686 74 G HA3 -0.238 3.725 3.960 0.005 0.000 0.686 74 G C -1.257 173.614 174.900 -0.049 0.000 1.243 74 G CA -0.946 44.183 45.100 0.048 0.000 0.782 74 G HN 0.132 nan 8.290 nan 0.000 0.625 75 Y N 0.340 120.649 120.300 0.015 0.000 2.323 75 Y HA 0.658 5.211 4.550 0.004 0.000 0.331 75 Y C 0.814 176.696 175.900 -0.030 0.000 1.092 75 Y CA -0.068 58.013 58.100 -0.032 0.000 1.150 75 Y CB 1.512 39.927 38.460 -0.075 0.000 1.200 75 Y HN 0.790 nan 8.280 nan 0.000 0.472 76 Y N 0.141 120.491 120.300 0.083 0.000 2.570 76 Y HA 0.835 5.388 4.550 0.005 0.000 0.345 76 Y C -1.638 174.290 175.900 0.047 0.000 1.014 76 Y CA -1.726 56.382 58.100 0.014 0.000 1.063 76 Y CB 1.039 39.534 38.460 0.058 0.000 1.272 76 Y HN 0.426 nan 8.280 nan 0.000 0.477 77 V N 1.520 121.552 119.914 0.197 0.000 2.823 77 V HA 0.406 4.529 4.120 0.005 0.000 0.312 77 V C -0.811 175.401 176.094 0.197 0.000 1.072 77 V CA -0.845 61.532 62.300 0.127 0.000 0.937 77 V CB 1.814 33.657 31.823 0.032 0.000 1.013 77 V HN 0.996 nan 8.190 nan 0.000 0.430 78 E N 5.189 125.505 120.200 0.194 0.000 2.338 78 E HA 0.505 4.858 4.350 0.005 0.000 0.272 78 E C -0.805 175.845 176.600 0.082 0.000 1.029 78 E CA -0.239 56.264 56.400 0.173 0.000 0.872 78 E CB 0.938 30.761 29.700 0.205 0.000 1.015 78 E HN 0.697 nan 8.360 nan 0.000 0.417 79 M N 1.756 121.388 119.600 0.054 0.000 2.667 79 M HA 0.366 4.849 4.480 0.005 0.000 0.286 79 M C -0.831 175.478 176.300 0.014 0.000 1.270 79 M CA -0.931 54.370 55.300 0.002 0.000 0.826 79 M CB 2.542 35.114 32.600 -0.048 0.000 1.743 79 M HN 0.578 nan 8.290 nan 0.000 0.460 80 T N -0.444 114.111 114.554 0.002 0.000 2.893 80 T HA 0.819 5.172 4.350 0.005 0.000 0.293 80 T C -0.837 173.864 174.700 0.001 0.000 1.027 80 T CA -0.822 61.281 62.100 0.004 0.000 0.988 80 T CB 1.622 70.493 68.868 0.005 0.000 1.043 80 T HN 0.734 nan 8.240 nan 0.000 0.461 81 V N -1.255 118.640 119.914 -0.032 0.000 2.841 81 V HA 0.998 5.121 4.120 0.005 0.000 0.310 81 V C 0.385 176.476 176.094 -0.005 0.000 1.090 81 V CA 0.123 62.374 62.300 -0.081 0.000 0.930 81 V CB 0.714 32.314 31.823 -0.372 0.000 1.014 81 V HN 2.115 nan 8.190 nan 0.000 0.425 82 G N 2.913 111.756 108.800 0.072 0.000 2.756 82 G HA2 0.150 4.112 3.960 0.005 0.000 0.678 82 G HA3 0.150 4.112 3.960 0.005 0.000 0.678 82 G C -0.416 174.549 174.900 0.107 0.000 1.349 82 G CA -0.287 44.907 45.100 0.156 0.000 0.847 82 G HN 1.820 nan 8.290 nan 0.000 0.548 83 S N 2.494 118.260 115.700 0.110 0.000 2.707 83 S HA 0.706 5.179 4.470 0.005 0.000 0.303 83 S C -1.997 172.643 174.600 0.066 0.000 1.132 83 S CA -0.455 57.790 58.200 0.075 0.000 1.046 83 S CB 2.755 65.997 63.200 0.069 0.000 1.004 83 S HN 0.834 nan 8.310 nan 0.000 0.483 84 P HA 0.262 nan 4.420 nan 0.000 0.272 84 P C -2.795 174.533 177.300 0.047 0.000 1.240 84 P CA -1.514 61.611 63.100 0.041 0.000 0.791 84 P CB -0.461 31.256 31.700 0.028 0.000 0.978 85 P HA 0.031 nan 4.420 nan 0.000 0.264 85 P C -0.708 176.610 177.300 0.030 0.000 1.193 85 P CA 0.577 63.697 63.100 0.034 0.000 0.763 85 P CB 0.460 32.173 31.700 0.022 0.000 0.810 86 Q N 1.710 121.531 119.800 0.034 0.000 2.347 86 Q HA 0.283 4.626 4.340 0.005 0.000 0.262 86 Q C -0.120 175.889 176.000 0.014 0.000 0.980 86 Q CA -0.514 55.307 55.803 0.030 0.000 0.867 86 Q CB 1.270 30.050 28.738 0.070 0.000 1.242 86 Q HN 0.393 nan 8.270 nan 0.000 0.453 87 T N 3.799 118.361 114.554 0.013 0.000 2.851 87 T HA 0.454 4.807 4.350 0.005 0.000 0.298 87 T C -0.179 174.536 174.700 0.025 0.000 0.977 87 T CA -0.007 62.105 62.100 0.020 0.000 1.126 87 T CB 0.247 69.130 68.868 0.025 0.000 0.916 87 T HN 0.343 nan 8.240 nan 0.000 0.529 88 L N 3.153 124.399 121.223 0.039 0.000 2.466 88 L HA 0.465 4.807 4.340 0.005 0.000 0.258 88 L C -0.514 176.404 176.870 0.080 0.000 0.973 88 L CA -1.269 53.601 54.840 0.050 0.000 0.826 88 L CB 2.121 44.206 42.059 0.043 0.000 1.372 88 L HN 0.450 nan 8.230 nan 0.000 0.409 89 N N 2.881 121.625 118.700 0.073 0.000 2.455 89 N HA 0.513 5.256 4.740 0.005 0.000 0.280 89 N C -1.006 174.589 175.510 0.142 0.000 1.055 89 N CA -0.341 52.767 53.050 0.098 0.000 0.961 89 N CB 1.958 40.348 38.487 -0.161 0.000 1.121 89 N HN 0.303 nan 8.380 nan 0.000 0.476 90 I N 2.549 123.224 120.570 0.175 0.000 2.418 90 I HA 0.204 4.376 4.170 0.005 0.000 0.287 90 I C 0.015 176.127 176.117 -0.009 0.000 1.008 90 I CA -0.942 60.419 61.300 0.101 0.000 1.104 90 I CB 1.439 39.492 38.000 0.089 0.000 1.264 90 I HN 0.273 nan 8.210 nan 0.000 0.438 91 L N 8.003 129.042 121.223 -0.308 0.000 2.534 91 L HA 0.123 4.466 4.340 0.005 0.000 0.271 91 L C -0.095 176.603 176.870 -0.287 0.000 1.178 91 L CA 0.429 54.934 54.840 -0.558 0.000 0.907 91 L CB 0.563 41.809 42.059 -1.356 0.000 1.164 91 L HN 0.324 nan 8.230 nan 0.000 0.482 92 V N 5.362 125.169 119.914 -0.179 0.000 2.405 92 V HA 0.190 4.313 4.120 0.005 0.000 0.264 92 V C -0.157 175.846 176.094 -0.153 0.000 1.048 92 V CA -0.239 61.967 62.300 -0.157 0.000 0.966 92 V CB 0.758 32.510 31.823 -0.118 0.000 1.015 92 V HN 0.805 nan 8.190 nan 0.000 0.477 93 D N 3.268 123.579 120.400 -0.147 0.000 2.440 93 D HA 0.243 4.886 4.640 0.005 0.000 0.252 93 D C 1.063 177.334 176.300 -0.048 0.000 1.180 93 D CA -0.216 53.730 54.000 -0.090 0.000 0.894 93 D CB 1.715 42.468 40.800 -0.078 0.000 1.111 93 D HN 0.573 nan 8.370 nan 0.000 0.544 94 T N -0.113 114.416 114.554 -0.041 0.000 3.148 94 T HA 0.143 4.496 4.350 0.005 0.000 0.253 94 T C 1.583 176.412 174.700 0.215 0.000 1.134 94 T CA 0.333 62.459 62.100 0.044 0.000 1.051 94 T CB 0.223 69.012 68.868 -0.131 0.000 0.959 94 T HN 0.303 nan 8.240 nan 0.000 0.525 95 G N 0.960 109.851 108.800 0.151 0.000 2.939 95 G HA2 0.371 4.334 3.960 0.005 0.000 0.210 95 G HA3 0.371 4.334 3.960 0.005 0.000 0.210 95 G C 0.521 175.574 174.900 0.254 0.000 1.160 95 G CA 0.217 45.443 45.100 0.209 0.000 0.770 95 G HN 0.740 nan 8.290 nan 0.000 0.543 96 S N -1.818 113.994 115.700 0.188 0.000 2.806 96 S HA 0.670 5.143 4.470 0.005 0.000 0.306 96 S C 0.063 174.727 174.600 0.107 0.000 1.167 96 S CA -0.272 58.040 58.200 0.187 0.000 0.847 96 S CB 1.921 65.340 63.200 0.366 0.000 1.216 96 S HN -0.100 nan 8.310 nan 0.000 0.532 97 S N 0.125 115.883 115.700 0.097 0.000 2.847 97 S HA 0.377 4.849 4.470 0.005 0.000 0.254 97 S C -0.694 173.995 174.600 0.149 0.000 1.039 97 S CA -0.441 57.810 58.200 0.084 0.000 1.113 97 S CB -0.318 62.900 63.200 0.030 0.000 1.092 97 S HN 0.679 nan 8.310 nan 0.000 0.620 98 N N 1.354 120.182 118.700 0.213 0.000 2.430 98 N HA 0.434 5.177 4.740 0.005 0.000 0.292 98 N C -1.253 174.469 175.510 0.352 0.000 1.051 98 N CA -0.394 52.827 53.050 0.286 0.000 0.917 98 N CB 0.974 39.668 38.487 0.345 0.000 1.164 98 N HN 0.277 nan 8.380 nan 0.000 0.484 99 F N 2.051 122.081 119.950 0.134 0.000 2.371 99 F HA 0.657 5.187 4.527 0.006 0.000 0.363 99 F C -0.347 175.463 175.800 0.016 0.000 1.122 99 F CA -0.638 57.392 58.000 0.049 0.000 1.129 99 F CB 0.290 39.309 39.000 0.031 0.000 1.173 99 F HN 0.473 nan 8.300 nan 0.000 0.489 100 A N 5.702 128.382 122.820 -0.234 0.000 2.475 100 A HA 0.792 5.115 4.320 0.005 0.000 0.301 100 A C -1.428 175.892 177.584 -0.439 0.000 1.059 100 A CA -0.501 51.234 52.037 -0.503 0.000 0.710 100 A CB 1.809 20.330 19.000 -0.798 0.000 1.288 100 A HN 1.003 nan 8.150 nan 0.000 0.408 101 V N -1.042 118.635 119.914 -0.395 0.000 3.049 101 V HA 0.920 5.042 4.120 0.005 0.000 0.309 101 V C 0.314 176.413 176.094 0.008 0.000 1.148 101 V CA -0.273 61.950 62.300 -0.128 0.000 0.990 101 V CB 1.248 32.955 31.823 -0.194 0.000 1.039 101 V HN 1.793 nan 8.190 nan 0.000 0.430 102 G N 1.176 110.084 108.800 0.180 0.000 2.340 102 G HA2 0.538 4.501 3.960 0.005 0.000 0.245 102 G HA3 0.538 4.501 3.960 0.005 0.000 0.245 102 G C 0.507 175.460 174.900 0.087 0.000 1.294 102 G CA 0.156 45.330 45.100 0.124 0.000 0.896 102 G HN 1.981 nan 8.290 nan 0.000 0.522 103 A N 1.256 124.068 122.820 -0.015 0.000 2.609 103 A HA 0.786 5.109 4.320 0.005 0.000 0.286 103 A C 0.660 178.077 177.584 -0.278 0.000 1.138 103 A CA 0.739 52.761 52.037 -0.025 0.000 0.960 103 A CB 0.107 19.072 19.000 -0.057 0.000 1.208 103 A HN 1.907 nan 8.150 nan 0.000 0.541 104 A N -0.255 122.207 122.820 -0.597 0.000 2.612 104 A HA 0.721 5.044 4.320 0.005 0.000 0.293 104 A C -3.254 173.759 177.584 -0.951 0.000 1.075 104 A CA -1.284 50.268 52.037 -0.808 0.000 0.680 104 A CB 0.307 19.105 19.000 -0.336 0.000 1.279 104 A HN 0.009 nan 8.150 nan 0.000 0.411 105 P HA 0.176 nan 4.420 nan 0.000 0.264 105 P C -0.837 176.349 177.300 -0.190 0.000 1.179 105 P CA 0.968 63.844 63.100 -0.373 0.000 0.763 105 P CB 0.117 31.712 31.700 -0.175 0.000 0.806 106 H N 3.072 121.999 119.070 -0.238 0.000 3.086 106 H HA 0.172 4.730 4.556 0.004 0.000 0.353 106 H C -2.284 172.905 175.328 -0.232 0.000 1.134 106 H CA -1.651 54.248 56.048 -0.248 0.000 1.248 106 H CB 1.650 31.218 29.762 -0.323 0.000 1.878 106 H HN 0.156 nan 8.280 nan 0.000 0.527 107 P HA -0.137 nan 4.420 nan 0.000 0.218 107 P C 0.939 178.308 177.300 0.114 0.000 1.152 107 P CA 1.740 64.674 63.100 -0.278 0.000 0.857 107 P CB -0.028 31.305 31.700 -0.612 0.000 0.787 108 F N -2.517 117.544 119.950 0.184 0.000 2.727 108 F HA 0.169 4.699 4.527 0.005 0.000 0.302 108 F C 0.851 176.428 175.800 -0.372 0.000 1.097 108 F CA -0.644 57.304 58.000 -0.087 0.000 1.330 108 F CB 0.197 39.178 39.000 -0.032 0.000 1.084 108 F HN -0.198 nan 8.300 nan 0.000 0.578 109 L N 0.605 121.723 121.223 -0.174 0.000 2.307 109 L HA 0.307 4.650 4.340 0.005 0.000 0.284 109 L C 0.818 177.533 176.870 -0.257 0.000 1.023 109 L CA -0.657 53.993 54.840 -0.316 0.000 0.810 109 L CB 1.212 43.072 42.059 -0.333 0.000 1.231 109 L HN 0.100 nan 8.230 nan 0.000 0.423 110 H N 2.965 122.015 119.070 -0.032 0.000 2.592 110 H HA 0.182 4.741 4.556 0.005 0.000 0.265 110 H C 0.074 175.383 175.328 -0.032 0.000 0.955 110 H CA 0.194 56.229 56.048 -0.021 0.000 1.175 110 H CB 0.596 30.334 29.762 -0.040 0.000 1.433 110 H HN 0.572 nan 8.280 nan 0.000 0.537 111 R N -0.494 120.038 120.500 0.054 0.000 2.712 111 R HA 0.412 4.755 4.340 0.005 0.000 0.272 111 R C -1.906 174.410 176.300 0.026 0.000 1.032 111 R CA -0.995 55.076 56.100 -0.049 0.000 0.874 111 R CB 1.683 31.950 30.300 -0.055 0.000 1.256 111 R HN -0.011 nan 8.270 nan 0.000 0.468 112 Y N -2.172 118.113 120.300 -0.025 0.000 2.641 112 Y HA 0.424 4.976 4.550 0.003 0.000 0.333 112 Y C -1.688 174.245 175.900 0.055 0.000 1.174 112 Y CA -1.719 56.372 58.100 -0.015 0.000 1.057 112 Y CB 0.423 38.846 38.460 -0.063 0.000 1.322 112 Y HN 0.614 nan 8.280 nan 0.000 0.457 113 Y N 3.143 123.520 120.300 0.128 0.000 2.650 113 Y HA 0.242 4.796 4.550 0.007 0.000 0.331 113 Y C -0.369 175.571 175.900 0.067 0.000 1.165 113 Y CA -0.306 57.814 58.100 0.033 0.000 1.473 113 Y CB 0.637 39.083 38.460 -0.024 0.000 1.224 113 Y HN 0.703 nan 8.280 nan 0.000 0.533 114 Q N 7.475 127.257 119.800 -0.031 0.000 2.560 114 Q HA 0.261 4.604 4.340 0.005 0.000 0.238 114 Q C 1.064 176.818 176.000 -0.409 0.000 1.079 114 Q CA -0.451 55.233 55.803 -0.197 0.000 0.866 114 Q CB 0.846 29.522 28.738 -0.103 0.000 1.153 114 Q HN 0.798 nan 8.270 nan 0.000 0.530 115 R N 0.833 120.838 120.500 -0.825 0.000 2.119 115 R HA -0.253 4.090 4.340 0.005 0.000 0.246 115 R C 1.476 177.495 176.300 -0.469 0.000 1.146 115 R CA 1.783 57.304 56.100 -0.965 0.000 0.962 115 R CB 0.019 29.467 30.300 -1.421 0.000 0.863 115 R HN 0.587 nan 8.270 nan 0.000 0.442 116 Q N 0.226 119.846 119.800 -0.300 0.000 2.439 116 Q HA -0.081 4.262 4.340 0.005 0.000 0.211 116 Q C 1.546 177.510 176.000 -0.060 0.000 0.978 116 Q CA 0.767 56.496 55.803 -0.124 0.000 0.897 116 Q CB 0.089 28.775 28.738 -0.087 0.000 0.956 116 Q HN 0.426 nan 8.270 nan 0.000 0.483 117 L N -0.482 120.698 121.223 -0.071 0.000 2.607 117 L HA 0.162 4.505 4.340 0.005 0.000 0.228 117 L C 0.657 177.542 176.870 0.026 0.000 1.123 117 L CA -0.254 54.576 54.840 -0.018 0.000 0.890 117 L CB 0.625 42.670 42.059 -0.024 0.000 1.103 117 L HN -0.117 nan 8.230 nan 0.000 0.468 118 S N -0.485 115.243 115.700 0.046 0.000 2.438 118 S HA 0.179 4.652 4.470 0.005 0.000 0.316 118 S C 1.226 175.911 174.600 0.141 0.000 1.084 118 S CA -0.456 57.818 58.200 0.124 0.000 1.107 118 S CB 1.224 64.556 63.200 0.221 0.000 0.981 118 S HN 0.315 nan 8.310 nan 0.000 0.466 119 S N 3.013 118.777 115.700 0.107 0.000 2.453 119 S HA -0.095 4.378 4.470 0.005 0.000 0.231 119 S C 1.486 176.148 174.600 0.103 0.000 1.005 119 S CA 1.180 59.435 58.200 0.092 0.000 0.949 119 S CB -0.728 62.509 63.200 0.062 0.000 0.774 119 S HN 0.850 nan 8.310 nan 0.000 0.510 120 T N -2.381 112.249 114.554 0.127 0.000 3.086 120 T HA 0.212 4.565 4.350 0.005 0.000 0.250 120 T C 0.251 175.041 174.700 0.150 0.000 1.074 120 T CA -0.625 61.543 62.100 0.114 0.000 0.988 120 T CB -0.737 68.191 68.868 0.099 0.000 0.988 120 T HN 0.397 nan 8.240 nan 0.000 0.530 121 Y N 3.392 123.743 120.300 0.085 0.000 2.620 121 Y HA 0.339 4.893 4.550 0.005 0.000 0.330 121 Y C 0.120 176.059 175.900 0.065 0.000 1.186 121 Y CA -1.031 57.127 58.100 0.096 0.000 1.467 121 Y CB 0.305 38.808 38.460 0.071 0.000 1.262 121 Y HN 0.096 nan 8.280 nan 0.000 0.550 122 R N 4.937 125.018 120.500 -0.700 0.000 2.476 122 R HA 0.173 4.516 4.340 0.005 0.000 0.305 122 R C -1.502 174.307 176.300 -0.818 0.000 0.965 122 R CA -1.020 54.701 56.100 -0.632 0.000 0.867 122 R CB 1.149 31.309 30.300 -0.233 0.000 1.176 122 R HN 0.629 nan 8.270 nan 0.000 0.447 123 D N 3.468 123.436 120.400 -0.720 0.000 2.317 123 D HA 0.076 4.719 4.640 0.005 0.000 0.252 123 D C 0.661 176.895 176.300 -0.110 0.000 1.174 123 D CA -0.210 53.605 54.000 -0.308 0.000 0.866 123 D CB 1.096 41.840 40.800 -0.092 0.000 1.127 123 D HN 0.483 nan 8.370 nan 0.000 0.467 124 L N 3.728 124.937 121.223 -0.023 0.000 2.591 124 L HA 0.178 4.521 4.340 0.005 0.000 0.228 124 L C 1.040 177.923 176.870 0.022 0.000 1.133 124 L CA -0.131 54.712 54.840 0.005 0.000 0.880 124 L CB -0.282 41.797 42.059 0.032 0.000 1.033 124 L HN 0.490 nan 8.230 nan 0.000 0.450 125 R N 0.513 121.031 120.500 0.031 0.000 3.502 125 R HA -0.211 4.132 4.340 0.005 0.000 0.266 125 R C 0.129 176.452 176.300 0.039 0.000 1.077 125 R CA 0.779 56.899 56.100 0.035 0.000 0.718 125 R CB -1.642 28.670 30.300 0.020 0.000 1.120 125 R HN 0.312 nan 8.270 nan 0.000 0.457 126 K N 0.147 120.579 120.400 0.053 0.000 2.468 126 K HA 0.489 4.812 4.320 0.005 0.000 0.252 126 K C 0.018 176.662 176.600 0.073 0.000 0.932 126 K CA -0.181 56.139 56.287 0.055 0.000 0.794 126 K CB 1.880 34.413 32.500 0.054 0.000 1.241 126 K HN 0.130 nan 8.250 nan 0.000 0.428 127 G N 1.203 110.044 108.800 0.069 0.000 2.504 127 G HA2 0.538 4.501 3.960 0.005 0.000 0.288 127 G HA3 0.538 4.501 3.960 0.005 0.000 0.288 127 G C -1.306 173.659 174.900 0.108 0.000 1.182 127 G CA -0.533 44.619 45.100 0.087 0.000 0.894 127 G HN 0.415 nan 8.290 nan 0.000 0.521 128 V N 0.463 120.469 119.914 0.154 0.000 2.891 128 V HA 0.661 4.784 4.120 0.005 0.000 0.304 128 V C -2.125 174.087 176.094 0.196 0.000 1.171 128 V CA -0.948 61.453 62.300 0.167 0.000 0.943 128 V CB 1.933 33.886 31.823 0.216 0.000 1.037 128 V HN 0.824 nan 8.190 nan 0.000 0.427 129 Y N 5.454 125.693 120.300 -0.100 0.000 2.338 129 Y HA 0.792 5.343 4.550 0.003 0.000 0.333 129 Y C -1.156 174.438 175.900 -0.509 0.000 0.968 129 Y CA -0.837 57.110 58.100 -0.254 0.000 1.123 129 Y CB 2.107 40.468 38.460 -0.165 0.000 1.165 129 Y HN 0.458 nan 8.280 nan 0.000 0.452 130 V N 9.307 128.310 119.914 -1.519 0.000 2.447 130 V HA 0.451 4.574 4.120 0.005 0.000 0.292 130 V C -2.593 172.483 176.094 -1.697 0.000 1.021 130 V CA -1.489 59.823 62.300 -1.646 0.000 0.850 130 V CB 1.844 32.538 31.823 -1.881 0.000 1.005 130 V HN 0.678 nan 8.190 nan 0.000 0.426 131 P HA 0.485 nan 4.420 nan 0.000 0.304 131 P C -1.416 175.513 177.300 -0.618 0.000 1.366 131 P CA -0.408 62.200 63.100 -0.821 0.000 0.859 131 P CB 1.478 32.843 31.700 -0.559 0.000 0.961 132 Y N 0.511 120.682 120.300 -0.215 0.000 2.534 132 Y HA 0.235 4.788 4.550 0.005 0.000 0.338 132 Y C 2.527 178.399 175.900 -0.046 0.000 1.279 132 Y CA -0.174 57.873 58.100 -0.090 0.000 1.436 132 Y CB -0.399 38.055 38.460 -0.009 0.000 1.573 132 Y HN 0.211 nan 8.280 nan 0.000 0.567 133 T N -0.200 114.456 114.554 0.170 0.000 2.684 133 T HA -0.154 4.199 4.350 0.005 0.000 0.267 133 T C -0.017 174.731 174.700 0.079 0.000 1.036 133 T CA 1.471 63.618 62.100 0.077 0.000 1.148 133 T CB -0.230 68.665 68.868 0.045 0.000 0.863 133 T HN 0.416 nan 8.240 nan 0.000 0.436 134 Q N -0.576 119.294 119.800 0.115 0.000 2.305 134 Q HA 0.528 4.871 4.340 0.005 0.000 0.271 134 Q C -0.447 175.656 176.000 0.171 0.000 1.046 134 Q CA -0.617 55.251 55.803 0.109 0.000 0.798 134 Q CB 2.590 31.374 28.738 0.077 0.000 1.286 134 Q HN 0.466 nan 8.270 nan 0.000 0.435 135 G N 2.224 111.132 108.800 0.179 0.000 2.712 135 G HA2 -0.071 3.892 3.960 0.005 0.000 0.686 135 G HA3 -0.071 3.892 3.960 0.005 0.000 0.686 135 G C -1.186 173.873 174.900 0.266 0.000 1.181 135 G CA -0.470 44.787 45.100 0.262 0.000 0.762 135 G HN 0.683 nan 8.290 nan 0.000 0.641 136 K N 0.023 120.539 120.400 0.192 0.000 2.607 136 K HA 0.809 5.132 4.320 0.005 0.000 0.287 136 K C -0.679 175.885 176.600 -0.060 0.000 0.996 136 K CA -1.102 55.130 56.287 -0.092 0.000 0.876 136 K CB 1.804 34.219 32.500 -0.142 0.000 1.496 136 K HN 1.668 nan 8.250 nan 0.000 0.415 137 W N 0.196 121.357 121.300 -0.231 0.000 3.137 137 W HA 0.528 5.190 4.660 0.002 0.000 0.324 137 W C -1.627 174.849 176.519 -0.072 0.000 1.253 137 W CA -0.641 56.587 57.345 -0.196 0.000 1.183 137 W CB 1.107 30.285 29.460 -0.469 0.000 1.424 137 W HN 0.641 nan 8.180 nan 0.000 0.566 138 E N 0.801 121.300 120.200 0.498 0.000 2.212 138 E HA 0.699 5.051 4.350 0.005 0.000 0.268 138 E C -0.133 176.723 176.600 0.426 0.000 0.902 138 E CA -0.688 55.977 56.400 0.442 0.000 0.779 138 E CB 2.691 32.551 29.700 0.266 0.000 1.172 138 E HN 0.677 nan 8.360 nan 0.000 0.409 139 G N 1.314 110.343 108.800 0.382 0.000 2.721 139 G HA2 0.431 4.394 3.960 0.005 0.000 0.296 139 G HA3 0.431 4.394 3.960 0.005 0.000 0.296 139 G C -1.348 173.645 174.900 0.155 0.000 1.383 139 G CA -0.655 44.565 45.100 0.201 0.000 0.788 139 G HN 0.407 nan 8.290 nan 0.000 0.500 140 E N 0.121 120.379 120.200 0.097 0.000 2.199 140 E HA 0.415 4.768 4.350 0.005 0.000 0.265 140 E C -0.466 176.205 176.600 0.117 0.000 0.882 140 E CA -0.523 55.937 56.400 0.100 0.000 0.759 140 E CB 2.546 32.291 29.700 0.076 0.000 1.148 140 E HN 0.261 nan 8.360 nan 0.000 0.412 141 L N 2.063 123.361 121.223 0.124 0.000 2.417 141 L HA 0.612 4.955 4.340 0.005 0.000 0.268 141 L C 0.754 177.713 176.870 0.148 0.000 1.158 141 L CA 0.044 54.961 54.840 0.129 0.000 0.819 141 L CB 0.685 42.810 42.059 0.111 0.000 1.112 141 L HN 0.727 nan 8.230 nan 0.000 0.458 142 G N 0.279 109.176 108.800 0.161 0.000 2.441 142 G HA2 0.536 4.499 3.960 0.005 0.000 0.294 142 G HA3 0.536 4.499 3.960 0.005 0.000 0.294 142 G C -1.248 173.744 174.900 0.152 0.000 1.393 142 G CA -0.084 45.106 45.100 0.151 0.000 0.796 142 G HN 0.629 nan 8.290 nan 0.000 0.494 143 T N -2.066 112.548 114.554 0.100 0.000 2.901 143 T HA 0.812 5.165 4.350 0.005 0.000 0.293 143 T C -1.338 173.464 174.700 0.172 0.000 1.084 143 T CA -0.557 61.620 62.100 0.129 0.000 1.008 143 T CB 2.935 71.844 68.868 0.069 0.000 1.170 143 T HN 0.857 nan 8.240 nan 0.000 0.509 144 D N -0.516 119.992 120.400 0.180 0.000 2.764 144 D HA 0.265 4.908 4.640 0.005 0.000 0.293 144 D C -1.250 175.139 176.300 0.148 0.000 1.287 144 D CA -0.686 53.429 54.000 0.193 0.000 0.768 144 D CB 1.250 42.235 40.800 0.308 0.000 1.288 144 D HN 0.708 nan 8.370 nan 0.000 0.426 145 L N 0.987 122.285 121.223 0.125 0.000 2.331 145 L HA 0.519 4.862 4.340 0.005 0.000 0.278 145 L C -0.130 176.802 176.870 0.105 0.000 1.106 145 L CA -0.584 54.316 54.840 0.100 0.000 0.824 145 L CB 1.097 43.200 42.059 0.074 0.000 1.142 145 L HN 0.105 nan 8.230 nan 0.000 0.443 146 V N 2.311 122.301 119.914 0.127 0.000 2.656 146 V HA 0.568 4.691 4.120 0.005 0.000 0.307 146 V C -0.209 175.951 176.094 0.110 0.000 1.051 146 V CA -0.402 61.978 62.300 0.132 0.000 0.893 146 V CB 2.045 34.002 31.823 0.223 0.000 0.999 146 V HN 0.851 nan 8.190 nan 0.000 0.426 147 S N 3.687 119.419 115.700 0.054 0.000 2.661 147 S HA 0.750 5.223 4.470 0.005 0.000 0.285 147 S C -0.827 173.774 174.600 0.002 0.000 1.138 147 S CA -0.614 57.609 58.200 0.039 0.000 0.855 147 S CB 2.054 65.266 63.200 0.020 0.000 1.136 147 S HN 0.556 nan 8.310 nan 0.000 0.484 148 I N 2.241 122.814 120.570 0.005 0.000 2.495 148 I HA 0.269 4.442 4.170 0.005 0.000 0.277 148 I C -2.131 173.966 176.117 -0.035 0.000 1.045 148 I CA -2.062 59.231 61.300 -0.011 0.000 1.135 148 I CB 1.880 39.888 38.000 0.014 0.000 1.241 148 I HN 0.372 nan 8.210 nan 0.000 0.469 149 P HA -0.210 nan 4.420 nan 0.000 0.219 149 P C 0.409 177.485 177.300 -0.374 0.000 1.161 149 P CA 1.647 64.593 63.100 -0.258 0.000 0.909 149 P CB 0.045 31.553 31.700 -0.320 0.000 0.793 150 H N -1.227 117.866 119.070 0.040 0.000 2.423 150 H HA 0.540 5.099 4.556 0.005 0.000 0.227 150 H C 0.914 176.274 175.328 0.052 0.000 1.596 150 H CA 0.101 56.176 56.048 0.045 0.000 1.207 150 H CB -0.182 29.605 29.762 0.041 0.000 1.595 150 H HN 0.137 nan 8.280 nan 0.000 0.534 151 G N 1.089 109.949 108.800 0.100 0.000 2.871 151 G HA2 0.245 4.208 3.960 0.005 0.000 0.282 151 G HA3 0.245 4.208 3.960 0.005 0.000 0.282 151 G C -2.800 172.158 174.900 0.097 0.000 1.212 151 G CA -1.070 44.092 45.100 0.103 0.000 0.812 151 G HN -0.010 nan 8.290 nan 0.000 0.547 152 P HA 0.123 nan 4.420 nan 0.000 0.271 152 P C -0.772 176.561 177.300 0.056 0.000 1.218 152 P CA -0.209 62.945 63.100 0.089 0.000 0.780 152 P CB 0.775 32.521 31.700 0.076 0.000 0.901 153 N N 1.823 120.555 118.700 0.053 0.000 3.050 153 N HA 0.204 4.947 4.740 0.005 0.000 0.289 153 N C 0.024 175.548 175.510 0.024 0.000 1.209 153 N CA 0.099 53.169 53.050 0.033 0.000 1.154 153 N CB -0.128 38.379 38.487 0.032 0.000 1.444 153 N HN 0.310 nan 8.380 nan 0.000 0.529 154 V N -1.907 118.016 119.914 0.015 0.000 3.188 154 V HA 0.660 4.783 4.120 0.005 0.000 0.305 154 V C -0.299 175.797 176.094 0.003 0.000 1.232 154 V CA -0.745 61.556 62.300 0.001 0.000 1.043 154 V CB 2.222 34.032 31.823 -0.022 0.000 1.068 154 V HN 0.094 nan 8.190 nan 0.000 0.439 155 T N 2.105 116.656 114.554 -0.004 0.000 2.848 155 T HA 0.798 5.151 4.350 0.005 0.000 0.285 155 T C -0.545 174.150 174.700 -0.008 0.000 0.995 155 T CA -0.286 61.820 62.100 0.010 0.000 0.970 155 T CB 1.462 70.340 68.868 0.017 0.000 0.976 155 T HN 1.709 nan 8.240 nan 0.000 0.441 156 V N 1.076 120.993 119.914 0.006 0.000 3.007 156 V HA 0.734 4.857 4.120 0.005 0.000 0.311 156 V C -0.511 175.598 176.094 0.026 0.000 1.120 156 V CA -1.515 60.767 62.300 -0.029 0.000 0.980 156 V CB 2.046 33.789 31.823 -0.135 0.000 1.033 156 V HN 0.856 nan 8.190 nan 0.000 0.429 157 R N 2.140 122.645 120.500 0.010 0.000 2.202 157 R HA 0.797 5.139 4.340 0.005 0.000 0.334 157 R C -0.274 176.061 176.300 0.059 0.000 1.036 157 R CA 0.375 56.505 56.100 0.050 0.000 0.878 157 R CB 0.881 31.201 30.300 0.034 0.000 1.067 157 R HN 1.267 nan 8.270 nan 0.000 0.457 158 A N 4.044 126.951 122.820 0.144 0.000 2.479 158 A HA 0.456 4.779 4.320 0.005 0.000 0.296 158 A C -1.054 176.672 177.584 0.237 0.000 1.121 158 A CA -1.086 51.068 52.037 0.196 0.000 0.743 158 A CB 1.303 20.520 19.000 0.362 0.000 1.323 158 A HN 0.785 nan 8.150 nan 0.000 0.415 159 N N 0.188 119.031 118.700 0.239 0.000 2.518 159 N HA 0.452 5.195 4.740 0.005 0.000 0.266 159 N C -0.954 174.716 175.510 0.267 0.000 1.196 159 N CA 0.505 53.683 53.050 0.214 0.000 0.947 159 N CB 0.837 39.429 38.487 0.176 0.000 1.098 159 N HN 0.509 nan 8.380 nan 0.000 0.450 160 I N 0.695 121.361 120.570 0.160 0.000 2.548 160 I HA 0.287 4.459 4.170 0.005 0.000 0.287 160 I C -0.478 175.643 176.117 0.007 0.000 1.103 160 I CA -0.965 60.331 61.300 -0.007 0.000 1.049 160 I CB 1.945 39.910 38.000 -0.059 0.000 1.232 160 I HN 0.382 nan 8.210 nan 0.000 0.429 161 A N 5.041 127.801 122.820 -0.100 0.000 2.269 161 A HA 0.761 5.084 4.320 0.005 0.000 0.302 161 A C 0.265 177.734 177.584 -0.192 0.000 1.266 161 A CA -0.405 51.582 52.037 -0.083 0.000 0.894 161 A CB 0.525 19.477 19.000 -0.081 0.000 1.147 161 A HN 0.801 nan 8.150 nan 0.000 0.537 162 A N 4.112 126.902 122.820 -0.050 0.000 2.343 162 A HA 0.521 4.844 4.320 0.005 0.000 0.305 162 A C 0.149 177.671 177.584 -0.104 0.000 1.308 162 A CA -0.331 51.684 52.037 -0.038 0.000 0.949 162 A CB -0.463 18.532 19.000 -0.008 0.000 1.148 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.579 124.039 120.570 -0.183 0.000 2.505 163 I HA 0.020 4.193 4.170 0.005 0.000 0.287 163 I C 1.580 177.686 176.117 -0.018 0.000 1.104 163 I CA 0.438 61.646 61.300 -0.154 0.000 1.387 163 I CB 0.816 38.691 38.000 -0.207 0.000 1.404 163 I HN 0.850 nan 8.210 nan 0.000 0.528 164 T N 1.306 115.878 114.554 0.030 0.000 2.990 164 T HA 0.276 4.629 4.350 0.005 0.000 0.249 164 T C 0.504 175.245 174.700 0.068 0.000 1.039 164 T CA -0.071 62.041 62.100 0.020 0.000 1.036 164 T CB 0.329 69.206 68.868 0.015 0.000 0.994 164 T HN 0.568 nan 8.240 nan 0.000 0.489 165 E N 0.892 121.172 120.200 0.133 0.000 2.366 165 E HA 0.601 4.954 4.350 0.005 0.000 0.278 165 E C -1.457 175.284 176.600 0.234 0.000 0.923 165 E CA -0.869 55.629 56.400 0.163 0.000 0.761 165 E CB 2.455 32.229 29.700 0.122 0.000 1.231 165 E HN 0.391 nan 8.360 nan 0.000 0.443 166 S N 1.051 116.903 115.700 0.253 0.000 2.565 166 S HA 0.593 5.065 4.470 0.005 0.000 0.269 166 S C -1.700 173.049 174.600 0.248 0.000 1.153 166 S CA -1.013 57.349 58.200 0.269 0.000 0.835 166 S CB 2.189 65.555 63.200 0.276 0.000 1.122 166 S HN 0.462 nan 8.310 nan 0.000 0.462 167 D N 0.439 120.976 120.400 0.230 0.000 2.686 167 D HA 0.415 5.058 4.640 0.005 0.000 0.249 167 D C -0.737 175.695 176.300 0.219 0.000 1.260 167 D CA -0.400 53.718 54.000 0.198 0.000 0.910 167 D CB 0.832 41.721 40.800 0.148 0.000 1.323 167 D HN 0.726 nan 8.370 nan 0.000 0.561 168 K N 2.094 122.626 120.400 0.221 0.000 3.069 168 K HA -0.256 4.067 4.320 0.005 0.000 0.267 168 K C 0.111 176.860 176.600 0.249 0.000 1.082 168 K CA 0.591 57.006 56.287 0.214 0.000 0.782 168 K CB -1.407 31.192 32.500 0.166 0.000 1.230 168 K HN 0.434 nan 8.250 nan 0.000 0.488 169 F N 0.359 120.351 119.950 0.069 0.000 2.287 169 F HA 0.257 4.787 4.527 0.007 0.000 0.276 169 F C 0.733 176.500 175.800 -0.054 0.000 1.047 169 F CA 0.054 58.042 58.000 -0.020 0.000 1.194 169 F CB 0.203 39.123 39.000 -0.133 0.000 1.118 169 F HN -0.056 nan 8.300 nan 0.000 0.556 170 F N 2.172 122.113 119.950 -0.015 0.000 2.563 170 F HA 0.205 4.734 4.527 0.003 0.000 0.363 170 F C 0.110 175.814 175.800 -0.160 0.000 1.123 170 F CA 0.105 57.899 58.000 -0.343 0.000 1.307 170 F CB 0.082 38.832 39.000 -0.417 0.000 1.115 170 F HN -0.208 nan 8.300 nan 0.000 0.592 171 I N 2.650 123.041 120.570 -0.298 0.000 2.378 171 I HA 0.127 4.300 4.170 0.005 0.000 0.291 171 I C 0.020 175.858 176.117 -0.464 0.000 0.992 171 I CA -0.661 60.480 61.300 -0.264 0.000 1.154 171 I CB 1.432 39.255 38.000 -0.295 0.000 1.315 171 I HN 0.602 nan 8.210 nan 0.000 0.448 172 N N 5.025 123.228 118.700 -0.829 0.000 2.414 172 N HA 0.040 4.783 4.740 0.005 0.000 0.268 172 N C 0.998 176.187 175.510 -0.535 0.000 1.286 172 N CA 1.007 53.381 53.050 -1.126 0.000 0.896 172 N CB 0.399 37.902 38.487 -1.640 0.000 1.093 172 N HN 1.011 nan 8.380 nan 0.000 0.480 173 G N 1.869 110.439 108.800 -0.384 0.000 2.175 173 G HA2 -0.343 3.620 3.960 0.005 0.000 0.244 173 G HA3 -0.343 3.620 3.960 0.005 0.000 0.244 173 G C 0.933 175.705 174.900 -0.215 0.000 0.982 173 G CA 0.485 45.450 45.100 -0.225 0.000 0.641 173 G HN 0.750 nan 8.290 nan 0.000 0.527 174 S N 0.199 115.689 115.700 -0.350 0.000 2.402 174 S HA -0.023 4.450 4.470 0.005 0.000 0.229 174 S C 1.382 175.810 174.600 -0.286 0.000 1.021 174 S CA 1.471 59.461 58.200 -0.350 0.000 0.974 174 S CB -0.234 62.491 63.200 -0.791 0.000 0.800 174 S HN 1.826 nan 8.310 nan 0.000 0.484 175 N N 0.068 118.548 118.700 -0.368 0.000 2.967 175 N HA -0.122 4.621 4.740 0.005 0.000 0.241 175 N C -0.383 174.838 175.510 -0.481 0.000 0.983 175 N CA 1.312 54.180 53.050 -0.303 0.000 0.918 175 N CB -1.931 36.468 38.487 -0.147 0.000 1.109 175 N HN 0.877 nan 8.380 nan 0.000 0.567 176 W N -0.219 120.815 121.300 -0.443 0.000 2.606 176 W HA 0.713 5.375 4.660 0.003 0.000 0.332 176 W C -0.033 176.403 176.519 -0.138 0.000 1.052 176 W CA -0.640 56.472 57.345 -0.389 0.000 1.223 176 W CB 0.692 29.945 29.460 -0.345 0.000 1.383 176 W HN -0.085 nan 8.180 nan 0.000 0.524 177 E N 1.929 122.281 120.200 0.254 0.000 2.538 177 E HA 0.345 4.698 4.350 0.005 0.000 0.207 177 E C 0.642 177.511 176.600 0.448 0.000 1.002 177 E CA 0.069 56.593 56.400 0.206 0.000 0.952 177 E CB 1.199 30.929 29.700 0.050 0.000 1.031 177 E HN 0.661 nan 8.360 nan 0.000 0.476 178 G N -0.169 108.958 108.800 0.545 0.000 2.606 178 G HA2 0.612 4.574 3.960 0.005 0.000 0.300 178 G HA3 0.612 4.574 3.960 0.005 0.000 0.300 178 G C -1.705 173.316 174.900 0.200 0.000 1.360 178 G CA -0.688 44.643 45.100 0.384 0.000 0.783 178 G HN 0.071 nan 8.290 nan 0.000 0.484 179 I N -0.591 120.068 120.570 0.149 0.000 2.769 179 I HA 0.677 4.850 4.170 0.005 0.000 0.298 179 I C -1.693 174.531 176.117 0.179 0.000 1.128 179 I CA -1.241 60.086 61.300 0.045 0.000 1.031 179 I CB 2.243 40.337 38.000 0.157 0.000 1.235 179 I HN 0.471 nan 8.210 nan 0.000 0.423 180 L N 7.239 128.493 121.223 0.052 0.000 2.337 180 L HA 0.606 4.949 4.340 0.005 0.000 0.269 180 L C -0.048 176.822 176.870 -0.000 0.000 1.018 180 L CA -0.101 54.750 54.840 0.019 0.000 0.876 180 L CB 0.910 42.845 42.059 -0.207 0.000 1.236 180 L HN 0.623 nan 8.230 nan 0.000 0.436 181 G N 5.045 113.910 108.800 0.109 0.000 2.396 181 G HA2 0.322 4.285 3.960 0.005 0.000 0.292 181 G HA3 0.322 4.285 3.960 0.005 0.000 0.292 181 G C 0.575 175.498 174.900 0.037 0.000 1.106 181 G CA -0.356 44.802 45.100 0.097 0.000 1.055 181 G HN 0.736 nan 8.290 nan 0.000 0.424 182 L N 1.921 123.121 121.223 -0.037 0.000 2.591 182 L HA 0.206 4.549 4.340 0.005 0.000 0.228 182 L C 1.987 178.861 176.870 0.006 0.000 1.133 182 L CA -0.106 54.671 54.840 -0.104 0.000 0.880 182 L CB -0.199 41.602 42.059 -0.429 0.000 1.033 182 L HN 0.572 nan 8.230 nan 0.000 0.450 183 A N -0.819 121.991 122.820 -0.016 0.000 2.251 183 A HA 0.340 4.662 4.320 0.005 0.000 0.278 183 A C -0.515 176.868 177.584 -0.335 0.000 1.206 183 A CA -0.222 51.639 52.037 -0.293 0.000 0.822 183 A CB -0.009 18.896 19.000 -0.159 0.000 1.187 183 A HN 0.091 nan 8.150 nan 0.000 0.504 184 Y N -1.409 118.784 120.300 -0.180 0.000 2.299 184 Y HA 0.363 4.915 4.550 0.004 0.000 0.335 184 Y C 1.717 177.604 175.900 -0.021 0.000 1.287 184 Y CA 0.391 58.455 58.100 -0.062 0.000 1.424 184 Y CB 0.576 39.004 38.460 -0.052 0.000 1.326 184 Y HN 0.665 nan 8.280 nan 0.000 0.567 185 A N 0.548 123.482 122.820 0.191 0.000 1.978 185 A HA -0.230 4.093 4.320 0.005 0.000 0.220 185 A C 2.019 179.651 177.584 0.080 0.000 1.170 185 A CA 1.825 53.930 52.037 0.112 0.000 0.636 185 A CB -0.807 18.255 19.000 0.104 0.000 0.810 185 A HN 0.956 nan 8.150 nan 0.000 0.448 186 E N 0.232 120.491 120.200 0.097 0.000 2.171 186 E HA -0.204 4.149 4.350 0.005 0.000 0.197 186 E C 1.482 178.111 176.600 0.048 0.000 0.997 186 E CA 1.597 58.039 56.400 0.069 0.000 0.810 186 E CB -0.263 29.488 29.700 0.085 0.000 0.738 186 E HN 0.840 nan 8.360 nan 0.000 0.467 187 I N -2.497 118.075 120.570 0.002 0.000 3.891 187 I HA 0.410 4.583 4.170 0.005 0.000 0.331 187 I C 0.369 176.443 176.117 -0.071 0.000 1.406 187 I CA -0.603 60.643 61.300 -0.090 0.000 1.139 187 I CB 0.465 38.254 38.000 -0.351 0.000 1.056 187 I HN -0.093 nan 8.210 nan 0.000 0.399 188 A N 1.835 124.646 122.820 -0.015 0.000 2.340 188 A HA 0.677 4.999 4.320 0.005 0.000 0.268 188 A C 0.045 177.620 177.584 -0.015 0.000 1.100 188 A CA -0.482 51.557 52.037 0.004 0.000 0.803 188 A CB 0.544 19.574 19.000 0.049 0.000 1.043 188 A HN 0.330 nan 8.150 nan 0.000 0.488 189 R N 1.562 122.043 120.500 -0.031 0.000 2.604 189 R HA 0.367 4.710 4.340 0.005 0.000 0.287 189 R C -2.281 174.029 176.300 0.016 0.000 0.970 189 R CA -2.254 53.817 56.100 -0.047 0.000 0.946 189 R CB 0.529 30.736 30.300 -0.155 0.000 1.127 189 R HN 0.388 nan 8.270 nan 0.000 0.473 190 P HA -0.102 nan 4.420 nan 0.000 0.221 190 P C -0.693 176.611 177.300 0.007 0.000 1.150 190 P CA 1.284 64.391 63.100 0.012 0.000 0.800 190 P CB 0.414 32.132 31.700 0.031 0.000 0.787 191 D N -4.222 116.188 120.400 0.017 0.000 2.779 191 D HA 0.040 4.683 4.640 0.005 0.000 0.331 191 D C -0.422 175.893 176.300 0.026 0.000 1.331 191 D CA -0.665 53.345 54.000 0.016 0.000 0.866 191 D CB -0.409 40.401 40.800 0.016 0.000 1.409 191 D HN -0.260 nan 8.370 nan 0.000 0.486 192 D N -0.800 119.615 120.400 0.025 0.000 2.392 192 D HA -0.095 4.548 4.640 0.005 0.000 0.228 192 D C 1.195 177.518 176.300 0.038 0.000 1.003 192 D CA 0.988 55.008 54.000 0.035 0.000 0.917 192 D CB -0.450 40.368 40.800 0.030 0.000 0.890 192 D HN 0.303 nan 8.370 nan 0.000 0.532 193 S N -0.705 115.016 115.700 0.035 0.000 2.501 193 S HA 0.017 4.489 4.470 0.005 0.000 0.220 193 S C 0.853 175.480 174.600 0.046 0.000 0.997 193 S CA -0.591 57.630 58.200 0.035 0.000 0.919 193 S CB -0.361 62.856 63.200 0.029 0.000 0.778 193 S HN 0.215 nan 8.310 nan 0.000 0.523 194 L N 3.650 124.906 121.223 0.055 0.000 2.401 194 L HA 0.364 4.707 4.340 0.005 0.000 0.283 194 L C 0.217 177.136 176.870 0.082 0.000 1.151 194 L CA -0.312 54.571 54.840 0.072 0.000 0.942 194 L CB -0.304 41.805 42.059 0.083 0.000 1.283 194 L HN 0.294 nan 8.230 nan 0.000 0.442 195 E N 6.196 126.441 120.200 0.074 0.000 2.585 195 E HA 0.026 4.379 4.350 0.005 0.000 0.252 195 E C -2.088 174.571 176.600 0.099 0.000 0.981 195 E CA -1.263 55.181 56.400 0.073 0.000 0.943 195 E CB 0.517 30.245 29.700 0.047 0.000 0.923 195 E HN 0.459 nan 8.360 nan 0.000 0.486 196 P HA -0.069 nan 4.420 nan 0.000 0.270 196 P C -0.041 177.341 177.300 0.136 0.000 1.223 196 P CA -0.088 63.097 63.100 0.140 0.000 0.785 196 P CB 0.360 32.129 31.700 0.115 0.000 0.923 197 F N 2.262 122.234 119.950 0.038 0.000 2.091 197 F HA -0.229 4.300 4.527 0.003 0.000 0.299 197 F C 1.915 177.681 175.800 -0.057 0.000 1.103 197 F CA 1.543 59.513 58.000 -0.051 0.000 1.228 197 F CB -0.714 38.152 39.000 -0.222 0.000 0.984 197 F HN 0.256 nan 8.300 nan 0.000 0.477 198 F N 1.242 121.087 119.950 -0.174 0.000 2.293 198 F HA -0.131 4.398 4.527 0.005 0.000 0.300 198 F C 1.864 177.529 175.800 -0.225 0.000 1.086 198 F CA 1.975 59.819 58.000 -0.260 0.000 1.375 198 F CB -0.572 38.367 39.000 -0.103 0.000 1.045 198 F HN 0.030 nan 8.300 nan 0.000 0.516 199 D N -0.931 119.458 120.400 -0.018 0.000 2.117 199 D HA -0.161 4.482 4.640 0.005 0.000 0.198 199 D C 2.348 178.544 176.300 -0.172 0.000 0.982 199 D CA 1.587 55.570 54.000 -0.029 0.000 0.828 199 D CB -0.174 40.657 40.800 0.051 0.000 0.967 199 D HN 0.150 nan 8.370 nan 0.000 0.464 200 S N 0.355 115.910 115.700 -0.242 0.000 2.368 200 S HA -0.127 4.346 4.470 0.005 0.000 0.225 200 S C 1.777 176.139 174.600 -0.397 0.000 1.030 200 S CA 0.374 58.413 58.200 -0.269 0.000 0.999 200 S CB -0.309 62.747 63.200 -0.240 0.000 0.844 200 S HN 0.169 nan 8.310 nan 0.000 0.459 201 L N 2.136 122.956 121.223 -0.671 0.000 1.990 201 L HA -0.093 4.249 4.340 0.005 0.000 0.213 201 L C 2.227 178.799 176.870 -0.496 0.000 1.072 201 L CA 1.779 56.201 54.840 -0.697 0.000 0.755 201 L CB -0.884 40.565 42.059 -1.018 0.000 0.889 201 L HN 0.152 nan 8.230 nan 0.000 0.432 202 V N -0.150 119.457 119.914 -0.511 0.000 2.343 202 V HA -0.296 3.827 4.120 0.005 0.000 0.247 202 V C 2.646 178.627 176.094 -0.189 0.000 1.051 202 V CA 2.130 64.245 62.300 -0.309 0.000 1.036 202 V CB -0.753 30.950 31.823 -0.200 0.000 0.654 202 V HN 0.550 nan 8.190 nan 0.000 0.451 203 K N -0.223 120.075 120.400 -0.170 0.000 2.148 203 K HA -0.182 4.141 4.320 0.005 0.000 0.204 203 K C 2.073 178.589 176.600 -0.139 0.000 1.050 203 K CA 1.453 57.670 56.287 -0.117 0.000 0.942 203 K CB -0.027 32.421 32.500 -0.086 0.000 0.724 203 K HN 0.535 nan 8.250 nan 0.000 0.446 204 Q N -0.013 119.680 119.800 -0.178 0.000 2.424 204 Q HA 0.003 4.346 4.340 0.005 0.000 0.204 204 Q C 0.518 176.387 176.000 -0.219 0.000 0.933 204 Q CA 0.854 56.552 55.803 -0.174 0.000 0.929 204 Q CB 0.887 29.530 28.738 -0.157 0.000 1.037 204 Q HN 0.405 nan 8.270 nan 0.000 0.511 205 T N -4.196 110.205 114.554 -0.255 0.000 2.604 205 T HA 0.264 4.617 4.350 0.005 0.000 0.267 205 T C 0.032 174.519 174.700 -0.355 0.000 0.923 205 T CA -0.715 61.196 62.100 -0.314 0.000 1.077 205 T CB 0.630 69.381 68.868 -0.195 0.000 1.392 205 T HN 0.067 nan 8.240 nan 0.000 0.531 206 H N -1.192 117.855 119.070 -0.038 0.000 2.594 206 H HA 0.498 5.058 4.556 0.006 0.000 0.279 206 H C 0.166 175.491 175.328 -0.005 0.000 1.042 206 H CA -0.380 55.660 56.048 -0.015 0.000 1.177 206 H CB 0.311 30.074 29.762 0.001 0.000 1.524 206 H HN 0.217 nan 8.280 nan 0.000 0.537 207 V N 3.382 123.320 119.914 0.040 0.000 2.540 207 V HA -0.006 4.116 4.120 0.005 0.000 0.297 207 V C -1.790 174.332 176.094 0.047 0.000 1.024 207 V CA -1.225 61.096 62.300 0.034 0.000 1.105 207 V CB 0.471 32.257 31.823 -0.062 0.000 0.938 207 V HN 0.158 nan 8.190 nan 0.000 0.482 208 P HA -0.002 nan 4.420 nan 0.000 0.266 208 P C 0.051 177.463 177.300 0.187 0.000 1.195 208 P CA -0.002 63.176 63.100 0.130 0.000 0.768 208 P CB 0.255 32.038 31.700 0.139 0.000 0.838 209 N N 3.655 122.476 118.700 0.203 0.000 2.971 209 N HA 0.155 4.898 4.740 0.005 0.000 0.294 209 N C -0.975 174.749 175.510 0.356 0.000 1.210 209 N CA 0.403 53.665 53.050 0.353 0.000 1.157 209 N CB -1.101 37.542 38.487 0.261 0.000 1.450 209 N HN 0.305 nan 8.380 nan 0.000 0.527 210 L N 1.854 123.332 121.223 0.425 0.000 2.643 210 L HA 0.548 4.891 4.340 0.005 0.000 0.256 210 L C -1.851 175.148 176.870 0.215 0.000 0.931 210 L CA -0.915 54.025 54.840 0.167 0.000 0.895 210 L CB 1.000 43.097 42.059 0.062 0.000 1.430 210 L HN 0.172 nan 8.230 nan 0.000 0.419 211 F N 1.366 121.238 119.950 -0.130 0.000 2.626 211 F HA 0.899 5.429 4.527 0.006 0.000 0.311 211 F C -1.005 174.710 175.800 -0.141 0.000 1.088 211 F CA -0.573 57.340 58.000 -0.145 0.000 0.949 211 F CB 1.780 40.637 39.000 -0.238 0.000 1.322 211 F HN 0.443 nan 8.300 nan 0.000 0.461 212 S N 2.071 117.768 115.700 -0.005 0.000 2.536 212 S HA 0.861 5.333 4.470 0.005 0.000 0.287 212 S C -1.565 173.046 174.600 0.018 0.000 1.101 212 S CA -0.811 57.274 58.200 -0.191 0.000 0.950 212 S CB 1.787 64.716 63.200 -0.452 0.000 1.056 212 S HN 0.866 nan 8.310 nan 0.000 0.481 213 L N 1.959 123.166 121.223 -0.028 0.000 2.362 213 L HA 0.587 4.930 4.340 0.005 0.000 0.275 213 L C -0.380 176.573 176.870 0.138 0.000 0.998 213 L CA -0.478 54.412 54.840 0.084 0.000 0.820 213 L CB 2.088 44.203 42.059 0.093 0.000 1.270 213 L HN 0.808 nan 8.230 nan 0.000 0.415 214 Q N 4.471 124.363 119.800 0.154 0.000 2.454 214 Q HA 0.483 4.826 4.340 0.005 0.000 0.255 214 Q C -1.656 174.293 176.000 -0.085 0.000 1.034 214 Q CA -0.500 55.375 55.803 0.121 0.000 0.736 214 Q CB 1.168 29.960 28.738 0.090 0.000 1.210 214 Q HN 0.618 nan 8.270 nan 0.000 0.500 215 L N 3.245 124.355 121.223 -0.188 0.000 2.265 215 L HA 0.470 4.812 4.340 0.005 0.000 0.288 215 L C -0.641 176.038 176.870 -0.319 0.000 1.058 215 L CA -0.841 53.688 54.840 -0.518 0.000 0.809 215 L CB 1.248 42.873 42.059 -0.722 0.000 1.179 215 L HN 0.669 nan 8.230 nan 0.000 0.429 216 c N 3.337 121.787 118.600 -0.250 0.000 2.225 216 c HA 0.491 5.064 4.570 0.005 0.000 0.323 216 c C 1.075 175.198 174.090 0.056 0.000 1.164 216 c CA -0.978 55.318 56.329 -0.056 0.000 1.565 216 c CB 0.018 42.509 42.510 -0.030 0.000 2.124 216 c HN 0.924 nan 8.230 nan 0.000 0.461 217 G N 1.802 110.624 108.800 0.037 0.000 2.432 217 G HA2 0.450 4.413 3.960 0.005 0.000 0.257 217 G HA3 0.450 4.413 3.960 0.005 0.000 0.257 217 G C 0.814 175.657 174.900 -0.095 0.000 1.238 217 G CA 0.258 45.380 45.100 0.038 0.000 0.838 217 G HN 0.943 nan 8.290 nan 0.000 0.547 218 A N 0.905 123.588 122.820 -0.229 0.000 1.968 218 A HA 0.404 4.727 4.320 0.005 0.000 0.217 218 A C 2.150 179.396 177.584 -0.565 0.000 1.169 218 A CA 1.724 53.449 52.037 -0.521 0.000 0.638 218 A CB -0.478 17.968 19.000 -0.925 0.000 0.812 218 A HN 2.315 nan 8.150 nan 0.000 0.446 219 G N -2.516 106.092 108.800 -0.320 0.000 2.176 219 G HA2 -0.164 3.799 3.960 0.005 0.000 0.232 219 G HA3 -0.164 3.799 3.960 0.005 0.000 0.232 219 G C 0.118 175.111 174.900 0.155 0.000 0.986 219 G CA 0.377 45.449 45.100 -0.047 0.000 0.643 219 G HN 1.564 nan 8.290 nan 0.000 0.522 220 F N -2.524 117.471 119.950 0.074 0.000 2.741 220 F HA 0.781 5.311 4.527 0.005 0.000 0.313 220 F C -2.991 172.814 175.800 0.007 0.000 1.153 220 F CA -2.802 55.221 58.000 0.039 0.000 0.931 220 F CB 0.162 39.182 39.000 0.034 0.000 1.335 220 F HN -0.045 nan 8.300 nan 0.000 0.460 221 P HA 0.355 nan 4.420 nan 0.000 0.269 221 P C -1.160 176.219 177.300 0.133 0.000 1.209 221 P CA 0.079 63.231 63.100 0.087 0.000 0.776 221 P CB 0.611 32.351 31.700 0.067 0.000 0.876 222 L N 2.808 124.054 121.223 0.038 0.000 2.372 222 L HA 0.381 4.724 4.340 0.005 0.000 0.274 222 L C 0.610 177.496 176.870 0.027 0.000 0.988 222 L CA -0.989 53.877 54.840 0.045 0.000 0.833 222 L CB 1.518 43.567 42.059 -0.017 0.000 1.236 222 L HN 0.404 nan 8.230 nan 0.000 0.410 223 N N 1.721 120.444 118.700 0.038 0.000 2.285 223 N HA 0.010 4.753 4.740 0.005 0.000 0.262 223 N C 0.837 176.351 175.510 0.007 0.000 1.299 223 N CA -0.337 52.722 53.050 0.016 0.000 0.930 223 N CB 0.278 38.775 38.487 0.017 0.000 1.157 223 N HN 0.669 nan 8.380 nan 0.000 0.532 224 Q N -1.205 118.594 119.800 -0.003 0.000 2.084 224 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 224 Q C 1.468 177.470 176.000 0.004 0.000 0.978 224 Q CA 1.861 57.660 55.803 -0.006 0.000 0.844 224 Q CB -0.505 28.224 28.738 -0.016 0.000 0.898 224 Q HN 0.585 nan 8.270 nan 0.000 0.426 225 S N 1.394 117.097 115.700 0.005 0.000 2.356 225 S HA -0.159 4.313 4.470 0.005 0.000 0.223 225 S C 1.769 176.380 174.600 0.019 0.000 1.032 225 S CA 1.565 59.770 58.200 0.009 0.000 1.005 225 S CB -0.208 62.996 63.200 0.007 0.000 0.867 225 S HN 0.453 nan 8.310 nan 0.000 0.449 226 E N 0.428 120.644 120.200 0.026 0.000 2.077 226 E HA -0.101 4.252 4.350 0.005 0.000 0.193 226 E C 2.066 178.684 176.600 0.030 0.000 0.989 226 E CA 1.092 57.515 56.400 0.039 0.000 0.800 226 E CB -0.274 29.464 29.700 0.064 0.000 0.746 226 E HN 0.287 nan 8.360 nan 0.000 0.452 227 V N 1.179 121.105 119.914 0.021 0.000 2.970 227 V HA -0.143 3.980 4.120 0.005 0.000 0.260 227 V C 1.741 177.856 176.094 0.034 0.000 1.100 227 V CA 1.120 63.426 62.300 0.011 0.000 1.122 227 V CB -0.163 31.661 31.823 0.002 0.000 0.721 227 V HN 0.226 nan 8.190 nan 0.000 0.483 228 L N -0.250 120.999 121.223 0.044 0.000 2.209 228 L HA 0.143 4.485 4.340 0.005 0.000 0.207 228 L C 2.546 179.443 176.870 0.046 0.000 1.094 228 L CA 1.220 56.098 54.840 0.064 0.000 0.790 228 L CB -0.566 41.522 42.059 0.049 0.000 0.932 228 L HN 0.376 nan 8.230 nan 0.000 0.447 229 A N -1.247 121.591 122.820 0.030 0.000 2.095 229 A HA 0.037 4.360 4.320 0.005 0.000 0.212 229 A C 1.419 179.011 177.584 0.013 0.000 1.162 229 A CA 0.128 52.178 52.037 0.021 0.000 0.753 229 A CB -0.043 18.970 19.000 0.021 0.000 0.840 229 A HN 0.237 nan 8.150 nan 0.000 0.468 230 S N 0.126 115.834 115.700 0.013 0.000 2.576 230 S HA 0.360 4.833 4.470 0.005 0.000 0.276 230 S C -0.051 174.541 174.600 -0.014 0.000 1.339 230 S CA -0.372 57.831 58.200 0.005 0.000 1.039 230 S CB 0.524 63.727 63.200 0.003 0.000 0.902 230 S HN 0.246 nan 8.310 nan 0.000 0.516 231 V N 5.019 124.925 119.914 -0.013 0.000 2.455 231 V HA 0.363 4.486 4.120 0.005 0.000 0.273 231 V C 1.427 177.519 176.094 -0.004 0.000 1.045 231 V CA 0.345 62.631 62.300 -0.023 0.000 0.976 231 V CB 0.864 32.673 31.823 -0.023 0.000 0.993 231 V HN 1.096 nan 8.190 nan 0.000 0.475 232 G N 2.763 111.568 108.800 0.009 0.000 3.088 232 G HA2 0.560 4.523 3.960 0.005 0.000 0.217 232 G HA3 0.560 4.523 3.960 0.005 0.000 0.217 232 G C 0.555 175.511 174.900 0.093 0.000 1.159 232 G CA 0.545 45.726 45.100 0.136 0.000 0.760 232 G HN 1.310 nan 8.290 nan 0.000 0.550 233 G N -0.963 107.834 108.800 -0.005 0.000 2.302 233 G HA2 0.338 4.301 3.960 0.005 0.000 0.276 233 G HA3 0.338 4.301 3.960 0.005 0.000 0.276 233 G C -1.088 173.788 174.900 -0.039 0.000 1.316 233 G CA -0.177 44.890 45.100 -0.054 0.000 0.988 233 G HN 0.699 nan 8.290 nan 0.000 0.479 234 S N -0.449 115.235 115.700 -0.027 0.000 2.541 234 S HA 0.738 5.210 4.470 0.005 0.000 0.280 234 S C -0.462 174.163 174.600 0.042 0.000 1.112 234 S CA -0.414 57.793 58.200 0.012 0.000 0.925 234 S CB 1.760 64.975 63.200 0.025 0.000 1.067 234 S HN 0.926 nan 8.310 nan 0.000 0.479 235 M N 4.299 123.924 119.600 0.042 0.000 2.022 235 M HA 0.471 4.954 4.480 0.005 0.000 0.298 235 M C -1.817 174.522 176.300 0.064 0.000 0.909 235 M CA -0.650 54.681 55.300 0.052 0.000 0.914 235 M CB 0.248 32.850 32.600 0.003 0.000 1.486 235 M HN 0.450 nan 8.290 nan 0.000 0.415 236 I N 6.287 126.899 120.570 0.070 0.000 2.301 236 I HA 0.252 4.425 4.170 0.005 0.000 0.292 236 I C -0.057 176.055 176.117 -0.008 0.000 1.046 236 I CA -0.460 60.828 61.300 -0.020 0.000 1.282 236 I CB 0.398 38.331 38.000 -0.112 0.000 1.409 236 I HN 0.594 nan 8.210 nan 0.000 0.484 237 I N 5.586 126.175 120.570 0.031 0.000 2.337 237 I HA 0.292 4.465 4.170 0.005 0.000 0.291 237 I C 1.283 177.450 176.117 0.083 0.000 1.046 237 I CA 0.135 61.518 61.300 0.139 0.000 1.324 237 I CB 0.380 38.472 38.000 0.153 0.000 1.409 237 I HN 0.887 nan 8.210 nan 0.000 0.494 238 G N 4.386 113.279 108.800 0.155 0.000 2.157 238 G HA2 -0.089 3.874 3.960 0.005 0.000 0.239 238 G HA3 -0.089 3.874 3.960 0.005 0.000 0.239 238 G C 0.367 175.252 174.900 -0.025 0.000 0.982 238 G CA -0.081 45.089 45.100 0.116 0.000 0.650 238 G HN 1.185 nan 8.290 nan 0.000 0.527 239 G N -1.258 107.377 108.800 -0.276 0.000 2.489 239 G HA2 0.609 4.572 3.960 0.005 0.000 0.305 239 G HA3 0.609 4.572 3.960 0.005 0.000 0.305 239 G C -1.502 173.145 174.900 -0.421 0.000 1.311 239 G CA -0.479 44.372 45.100 -0.416 0.000 0.813 239 G HN 0.754 nan 8.290 nan 0.000 0.480 240 I N 1.282 121.716 120.570 -0.226 0.000 2.418 240 I HA 0.296 4.469 4.170 0.005 0.000 0.287 240 I C -1.181 174.943 176.117 0.011 0.000 1.008 240 I CA -0.626 60.632 61.300 -0.069 0.000 1.104 240 I CB 2.081 40.045 38.000 -0.060 0.000 1.264 240 I HN 0.371 nan 8.210 nan 0.000 0.438 241 D N 5.982 126.452 120.400 0.118 0.000 2.373 241 D HA 0.143 4.786 4.640 0.005 0.000 0.227 241 D C 0.931 177.242 176.300 0.018 0.000 1.091 241 D CA -0.276 53.810 54.000 0.144 0.000 0.840 241 D CB 0.872 41.776 40.800 0.173 0.000 1.060 241 D HN 0.527 nan 8.370 nan 0.000 0.502 242 H N 1.851 121.044 119.070 0.206 0.000 2.518 242 H HA -0.093 4.466 4.556 0.005 0.000 0.289 242 H C 1.823 177.009 175.328 -0.237 0.000 1.051 242 H CA 0.996 57.057 56.048 0.020 0.000 1.280 242 H CB 0.241 29.998 29.762 -0.009 0.000 1.380 242 H HN 0.403 nan 8.280 nan 0.000 0.566 243 S N 0.398 116.070 115.700 -0.048 0.000 2.522 243 S HA 0.020 4.493 4.470 0.005 0.000 0.227 243 S C 1.881 176.386 174.600 -0.158 0.000 0.986 243 S CA 0.070 58.209 58.200 -0.101 0.000 0.929 243 S CB -0.411 62.763 63.200 -0.044 0.000 0.769 243 S HN 0.280 nan 8.310 nan 0.000 0.529 244 L N 0.371 121.453 121.223 -0.235 0.000 2.558 244 L HA 0.284 4.627 4.340 0.005 0.000 0.225 244 L C 0.497 177.248 176.870 -0.199 0.000 1.128 244 L CA -0.092 54.543 54.840 -0.342 0.000 0.868 244 L CB -0.423 41.182 42.059 -0.757 0.000 1.006 244 L HN 0.572 nan 8.230 nan 0.000 0.454 245 Y N -2.449 117.712 120.300 -0.231 0.000 2.689 245 Y HA 0.708 5.261 4.550 0.005 0.000 0.333 245 Y C -0.341 175.564 175.900 0.009 0.000 1.190 245 Y CA -1.647 56.417 58.100 -0.061 0.000 1.063 245 Y CB 0.859 39.351 38.460 0.052 0.000 1.294 245 Y HN -0.119 nan 8.280 nan 0.000 0.466 246 T N -1.373 113.252 114.554 0.119 0.000 2.916 246 T HA 0.778 5.131 4.350 0.005 0.000 0.292 246 T C 0.301 175.107 174.700 0.178 0.000 1.055 246 T CA -0.288 61.825 62.100 0.023 0.000 1.009 246 T CB 1.111 69.998 68.868 0.032 0.000 1.118 246 T HN 2.339 nan 8.240 nan 0.000 0.497 247 G N 1.410 110.279 108.800 0.115 0.000 2.645 247 G HA2 -0.026 3.937 3.960 0.005 0.000 0.239 247 G HA3 -0.026 3.937 3.960 0.005 0.000 0.239 247 G C -0.207 174.852 174.900 0.266 0.000 1.331 247 G CA -0.251 44.953 45.100 0.172 0.000 0.890 247 G HN 1.254 nan 8.290 nan 0.000 0.572 248 S N -0.772 115.078 115.700 0.250 0.000 2.690 248 S HA 0.712 5.185 4.470 0.005 0.000 0.291 248 S C 0.326 174.997 174.600 0.118 0.000 1.138 248 S CA -0.601 57.707 58.200 0.181 0.000 1.013 248 S CB 1.403 64.627 63.200 0.040 0.000 1.053 248 S HN 0.651 nan 8.310 nan 0.000 0.539 249 L N 1.645 122.810 121.223 -0.096 0.000 2.275 249 L HA 0.434 4.777 4.340 0.005 0.000 0.288 249 L C -1.278 175.279 176.870 -0.521 0.000 1.046 249 L CA -0.331 54.318 54.840 -0.319 0.000 0.805 249 L CB 0.650 42.446 42.059 -0.439 0.000 1.193 249 L HN 0.628 nan 8.230 nan 0.000 0.426 250 W N 2.530 123.467 121.300 -0.604 0.000 2.587 250 W HA 0.467 5.129 4.660 0.005 0.000 0.324 250 W C -0.711 175.236 176.519 -0.952 0.000 1.040 250 W CA -0.338 56.495 57.345 -0.853 0.000 1.222 250 W CB 1.020 29.631 29.460 -1.414 0.000 1.381 250 W HN 0.200 nan 8.180 nan 0.000 0.483 251 Y N 1.502 121.618 120.300 -0.307 0.000 2.342 251 Y HA 0.536 5.089 4.550 0.005 0.000 0.334 251 Y C 0.633 176.665 175.900 0.221 0.000 1.067 251 Y CA -0.793 57.274 58.100 -0.054 0.000 1.128 251 Y CB 1.927 40.347 38.460 -0.066 0.000 1.200 251 Y HN 0.178 nan 8.280 nan 0.000 0.464 252 T N 4.543 119.393 114.554 0.493 0.000 2.856 252 T HA 0.492 4.845 4.350 0.005 0.000 0.283 252 T C -2.855 172.022 174.700 0.295 0.000 1.008 252 T CA -2.634 59.744 62.100 0.463 0.000 0.997 252 T CB 1.069 70.178 68.868 0.402 0.000 0.992 252 T HN 0.254 nan 8.240 nan 0.000 0.454 253 P HA 0.224 nan 4.420 nan 0.000 0.268 253 P C -0.558 176.849 177.300 0.178 0.000 1.205 253 P CA -0.042 63.162 63.100 0.173 0.000 0.771 253 P CB 0.302 32.087 31.700 0.141 0.000 0.858 254 I N 4.010 124.686 120.570 0.177 0.000 2.363 254 I HA 0.138 4.311 4.170 0.005 0.000 0.292 254 I C 1.958 178.176 176.117 0.168 0.000 1.075 254 I CA -0.027 61.402 61.300 0.214 0.000 1.333 254 I CB 0.501 38.657 38.000 0.261 0.000 1.415 254 I HN 0.461 nan 8.210 nan 0.000 0.502 255 R N 5.892 126.502 120.500 0.183 0.000 2.083 255 R HA -0.060 4.283 4.340 0.005 0.000 0.237 255 R C 0.880 177.251 176.300 0.118 0.000 1.137 255 R CA 1.477 57.668 56.100 0.151 0.000 0.951 255 R CB 0.262 30.669 30.300 0.179 0.000 0.851 255 R HN 0.599 nan 8.270 nan 0.000 0.434 256 R N -0.086 120.519 120.500 0.175 0.000 2.698 256 R HA 0.132 4.475 4.340 0.005 0.000 0.275 256 R C -1.472 174.915 176.300 0.145 0.000 1.001 256 R CA -0.503 55.650 56.100 0.089 0.000 0.896 256 R CB 1.721 32.015 30.300 -0.009 0.000 1.218 256 R HN 0.096 nan 8.270 nan 0.000 0.462 257 E N 4.753 124.880 120.200 -0.123 0.000 1.964 257 E HA 0.092 4.445 4.350 0.005 0.000 0.264 257 E C -0.285 176.204 176.600 -0.185 0.000 1.120 257 E CA -0.134 55.940 56.400 -0.544 0.000 1.061 257 E CB 0.290 29.404 29.700 -0.975 0.000 1.190 257 E HN 0.506 nan 8.360 nan 0.000 0.459 258 W N 1.229 122.453 121.300 -0.127 0.000 4.559 258 W HA 0.184 4.847 4.660 0.004 0.000 0.172 258 W C -0.310 176.193 176.519 -0.027 0.000 3.305 258 W CA -0.200 57.109 57.345 -0.060 0.000 1.529 258 W CB -0.435 28.962 29.460 -0.106 0.000 1.951 258 W HN 0.001 nan 8.180 nan 0.000 0.514 259 Y N 0.550 120.642 120.300 -0.347 0.000 2.408 259 Y HA 0.355 4.909 4.550 0.006 0.000 0.324 259 Y C -0.207 175.625 175.900 -0.113 0.000 1.302 259 Y CA -0.671 57.221 58.100 -0.345 0.000 1.384 259 Y CB 0.169 38.281 38.460 -0.580 0.000 1.367 259 Y HN -0.173 nan 8.280 nan 0.000 0.525 260 Y N 0.912 121.400 120.300 0.314 0.000 2.568 260 Y HA 0.104 4.657 4.550 0.005 0.000 0.338 260 Y C 0.405 176.449 175.900 0.240 0.000 1.245 260 Y CA -0.330 57.973 58.100 0.339 0.000 1.667 260 Y CB -0.283 38.409 38.460 0.387 0.000 1.568 260 Y HN 0.413 nan 8.280 nan 0.000 0.471 261 E N 3.139 123.543 120.200 0.340 0.000 2.289 261 E HA 0.449 4.802 4.350 0.005 0.000 0.278 261 E C -0.761 175.993 176.600 0.258 0.000 1.032 261 E CA -0.571 55.997 56.400 0.280 0.000 0.854 261 E CB 0.802 30.744 29.700 0.404 0.000 1.046 261 E HN 0.434 nan 8.360 nan 0.000 0.409 262 V N 1.677 121.708 119.914 0.196 0.000 3.158 262 V HA 0.639 4.761 4.120 0.005 0.000 0.311 262 V C -0.468 175.699 176.094 0.121 0.000 1.181 262 V CA -1.017 61.378 62.300 0.159 0.000 1.054 262 V CB 1.670 33.575 31.823 0.137 0.000 1.085 262 V HN 0.622 nan 8.190 nan 0.000 0.446 263 I N 1.764 122.387 120.570 0.088 0.000 2.418 263 I HA 0.488 4.661 4.170 0.005 0.000 0.287 263 I C -0.687 175.440 176.117 0.017 0.000 1.008 263 I CA -0.446 60.899 61.300 0.076 0.000 1.104 263 I CB 1.834 39.888 38.000 0.089 0.000 1.264 263 I HN 0.500 nan 8.210 nan 0.000 0.438 264 I N 6.612 127.200 120.570 0.029 0.000 2.365 264 I HA 0.140 4.313 4.170 0.005 0.000 0.291 264 I C 1.066 177.225 176.117 0.070 0.000 1.004 264 I CA -0.280 61.007 61.300 -0.021 0.000 1.311 264 I CB 1.688 39.662 38.000 -0.043 0.000 1.401 264 I HN 0.488 nan 8.210 nan 0.000 0.491 265 V N 2.628 122.556 119.914 0.022 0.000 3.605 265 V HA 0.417 4.540 4.120 0.005 0.000 0.284 265 V C 0.436 176.565 176.094 0.059 0.000 1.386 265 V CA -0.023 62.318 62.300 0.067 0.000 1.053 265 V CB -0.028 31.802 31.823 0.012 0.000 0.857 265 V HN 0.883 nan 8.190 nan 0.000 0.436 266 R N -0.250 120.224 120.500 -0.044 0.000 2.604 266 R HA 0.672 5.015 4.340 0.005 0.000 0.261 266 R C -2.503 173.625 176.300 -0.286 0.000 1.080 266 R CA -0.337 55.655 56.100 -0.180 0.000 0.917 266 R CB 2.598 32.561 30.300 -0.561 0.000 1.252 266 R HN 0.053 nan 8.270 nan 0.000 0.456 267 V N 2.823 122.515 119.914 -0.369 0.000 2.709 267 V HA 0.507 4.630 4.120 0.005 0.000 0.308 267 V C -0.773 175.235 176.094 -0.144 0.000 1.062 267 V CA -0.736 61.362 62.300 -0.336 0.000 0.901 267 V CB 2.063 33.500 31.823 -0.644 0.000 1.003 267 V HN 0.799 nan 8.190 nan 0.000 0.425 268 E N 4.187 124.353 120.200 -0.057 0.000 2.343 268 E HA 0.631 4.984 4.350 0.005 0.000 0.270 268 E C -1.584 175.013 176.600 -0.005 0.000 0.895 268 E CA -0.895 55.496 56.400 -0.015 0.000 0.767 268 E CB 2.868 32.593 29.700 0.042 0.000 1.248 268 E HN 0.349 nan 8.360 nan 0.000 0.440 269 I N 2.816 123.391 120.570 0.009 0.000 2.439 269 I HA 0.195 4.368 4.170 0.005 0.000 0.285 269 I C -0.273 175.874 176.117 0.051 0.000 1.021 269 I CA -0.782 60.538 61.300 0.034 0.000 1.091 269 I CB 0.946 38.958 38.000 0.020 0.000 1.242 269 I HN 0.572 nan 8.210 nan 0.000 0.439 270 N N 5.174 123.921 118.700 0.079 0.000 2.714 270 N HA -0.218 4.525 4.740 0.005 0.000 0.252 270 N C 1.268 176.808 175.510 0.049 0.000 1.014 270 N CA 1.312 54.406 53.050 0.073 0.000 0.735 270 N CB -0.797 37.737 38.487 0.078 0.000 0.924 270 N HN 1.137 nan 8.380 nan 0.000 0.540 271 G N -0.847 107.979 108.800 0.044 0.000 2.220 271 G HA2 -0.395 3.568 3.960 0.005 0.000 0.269 271 G HA3 -0.395 3.568 3.960 0.005 0.000 0.269 271 G C -0.037 174.871 174.900 0.013 0.000 0.977 271 G CA 0.799 45.919 45.100 0.033 0.000 0.634 271 G HN 0.686 nan 8.290 nan 0.000 0.539 272 Q N 0.977 120.783 119.800 0.011 0.000 2.294 272 Q HA 0.415 4.758 4.340 0.005 0.000 0.257 272 Q C -0.381 175.609 176.000 -0.017 0.000 0.955 272 Q CA -0.615 55.186 55.803 -0.004 0.000 0.936 272 Q CB 0.523 29.261 28.738 0.001 0.000 1.188 272 Q HN 0.240 nan 8.270 nan 0.000 0.420 273 D N 3.812 124.191 120.400 -0.034 0.000 2.472 273 D HA -0.107 4.536 4.640 0.005 0.000 0.248 273 D C 0.738 177.030 176.300 -0.014 0.000 1.174 273 D CA 0.026 53.998 54.000 -0.046 0.000 0.883 273 D CB 0.818 41.578 40.800 -0.066 0.000 1.149 273 D HN 0.631 nan 8.370 nan 0.000 0.488 274 L N 4.596 125.823 121.223 0.005 0.000 2.265 274 L HA -0.057 4.286 4.340 0.005 0.000 0.215 274 L C 1.260 178.169 176.870 0.065 0.000 1.117 274 L CA 1.246 56.112 54.840 0.043 0.000 0.782 274 L CB -0.807 41.296 42.059 0.074 0.000 0.914 274 L HN 0.814 nan 8.230 nan 0.000 0.441 275 K N 0.013 120.452 120.400 0.065 0.000 3.419 275 K HA -0.227 4.095 4.320 0.005 0.000 0.272 275 K C -0.749 175.854 176.600 0.004 0.000 0.973 275 K CA 0.596 56.898 56.287 0.026 0.000 0.749 275 K CB -1.055 31.440 32.500 -0.008 0.000 1.403 275 K HN 0.442 nan 8.250 nan 0.000 0.456 276 M N 0.749 120.347 119.600 -0.003 0.000 2.662 276 M HA 0.207 4.690 4.480 0.005 0.000 0.310 276 M C -0.134 175.977 176.300 -0.315 0.000 1.204 276 M CA -1.047 54.147 55.300 -0.178 0.000 0.891 276 M CB 1.251 33.692 32.600 -0.265 0.000 1.732 276 M HN 0.133 nan 8.290 nan 0.000 0.467 277 D N 1.439 121.668 120.400 -0.286 0.000 2.451 277 D HA -0.011 4.632 4.640 0.005 0.000 0.254 277 D C 1.185 177.231 176.300 -0.424 0.000 1.204 277 D CA -0.097 53.754 54.000 -0.247 0.000 0.896 277 D CB 0.912 41.606 40.800 -0.176 0.000 1.136 277 D HN 0.836 nan 8.370 nan 0.000 0.499 278 c N 3.647 122.060 118.600 -0.311 0.000 2.400 278 c HA -0.091 4.482 4.570 0.005 0.000 0.291 278 c C 2.203 176.185 174.090 -0.180 0.000 1.372 278 c CA 0.300 56.468 56.329 -0.269 0.000 1.800 278 c CB -0.835 41.694 42.510 0.031 0.000 1.869 278 c HN 0.709 nan 8.230 nan 0.000 0.533 279 K N 0.801 121.118 120.400 -0.139 0.000 2.217 279 K HA -0.099 4.223 4.320 0.005 0.000 0.202 279 K C 2.141 178.723 176.600 -0.030 0.000 1.051 279 K CA 1.237 57.514 56.287 -0.016 0.000 0.952 279 K CB -0.139 32.370 32.500 0.016 0.000 0.736 279 K HN 0.477 nan 8.250 nan 0.000 0.453 280 E N 0.128 120.213 120.200 -0.191 0.000 2.110 280 E HA -0.208 4.145 4.350 0.005 0.000 0.193 280 E C 1.817 178.421 176.600 0.006 0.000 0.988 280 E CA 1.357 57.669 56.400 -0.148 0.000 0.804 280 E CB -0.377 29.166 29.700 -0.260 0.000 0.745 280 E HN 0.555 nan 8.360 nan 0.000 0.458 281 Y N 0.784 121.110 120.300 0.043 0.000 2.403 281 Y HA -0.088 4.465 4.550 0.005 0.000 0.291 281 Y C 1.410 177.336 175.900 0.043 0.000 1.143 281 Y CA 0.415 58.535 58.100 0.032 0.000 1.257 281 Y CB 0.104 38.567 38.460 0.005 0.000 0.984 281 Y HN 0.019 nan 8.280 nan 0.000 0.550 282 N N -0.984 117.838 118.700 0.203 0.000 2.338 282 N HA -0.007 4.736 4.740 0.005 0.000 0.251 282 N C -1.197 174.399 175.510 0.144 0.000 1.199 282 N CA -0.072 53.077 53.050 0.164 0.000 0.879 282 N CB 0.229 38.825 38.487 0.181 0.000 1.159 282 N HN 0.202 nan 8.380 nan 0.000 0.514 283 Y N 2.908 123.167 120.300 -0.069 0.000 2.454 283 Y HA 0.164 4.717 4.550 0.005 0.000 0.345 283 Y C 0.540 176.312 175.900 -0.214 0.000 0.970 283 Y CA -1.126 56.806 58.100 -0.280 0.000 1.204 283 Y CB 0.435 38.707 38.460 -0.313 0.000 1.122 283 Y HN 0.013 nan 8.280 nan 0.000 0.514 284 D N 3.963 123.970 120.400 -0.655 0.000 2.395 284 D HA 0.120 4.763 4.640 0.005 0.000 0.213 284 D C -0.608 175.702 176.300 0.016 0.000 1.110 284 D CA -0.027 53.657 54.000 -0.526 0.000 0.835 284 D CB 0.130 40.618 40.800 -0.519 0.000 0.965 284 D HN 0.615 nan 8.370 nan 0.000 0.505 285 K N -2.089 118.308 120.400 -0.005 0.000 2.685 285 K HA 0.517 4.840 4.320 0.005 0.000 0.290 285 K C -1.695 174.912 176.600 0.012 0.000 1.018 285 K CA -0.816 55.525 56.287 0.091 0.000 0.860 285 K CB 0.882 33.455 32.500 0.122 0.000 1.498 285 K HN -0.181 nan 8.250 nan 0.000 0.390 286 S N 1.322 117.050 115.700 0.047 0.000 2.605 286 S HA 0.631 5.104 4.470 0.005 0.000 0.308 286 S C -0.441 174.171 174.600 0.020 0.000 1.113 286 S CA -0.848 57.365 58.200 0.021 0.000 1.049 286 S CB 0.440 63.672 63.200 0.053 0.000 1.001 286 S HN 0.572 nan 8.310 nan 0.000 0.480 287 I N -0.658 119.897 120.570 -0.026 0.000 3.002 287 I HA 0.799 4.972 4.170 0.005 0.000 0.310 287 I C -1.200 174.969 176.117 0.087 0.000 1.087 287 I CA -1.343 59.968 61.300 0.019 0.000 1.017 287 I CB 1.843 39.762 38.000 -0.135 0.000 1.226 287 I HN 0.229 nan 8.210 nan 0.000 0.443 288 V N 2.580 122.611 119.914 0.194 0.000 2.347 288 V HA 0.372 4.494 4.120 0.005 0.000 0.280 288 V C -0.877 175.359 176.094 0.238 0.000 1.021 288 V CA 0.016 62.448 62.300 0.221 0.000 0.847 288 V CB 0.845 32.818 31.823 0.249 0.000 0.990 288 V HN 0.732 nan 8.190 nan 0.000 0.444 289 D N 3.183 123.675 120.400 0.153 0.000 2.389 289 D HA 0.197 4.840 4.640 0.005 0.000 0.256 289 D C 1.091 177.443 176.300 0.087 0.000 1.239 289 D CA -0.139 53.931 54.000 0.116 0.000 0.925 289 D CB 1.903 42.738 40.800 0.058 0.000 1.145 289 D HN 0.489 nan 8.370 nan 0.000 0.542 290 S N 1.270 117.015 115.700 0.074 0.000 2.515 290 S HA 0.017 4.490 4.470 0.005 0.000 0.231 290 S C 1.710 176.330 174.600 0.032 0.000 0.987 290 S CA 0.515 58.747 58.200 0.052 0.000 0.936 290 S CB 0.103 63.310 63.200 0.012 0.000 0.766 290 S HN 0.384 nan 8.310 nan 0.000 0.528 291 G N 0.419 109.222 108.800 0.006 0.000 3.181 291 G HA2 0.349 4.312 3.960 0.005 0.000 0.219 291 G HA3 0.349 4.312 3.960 0.005 0.000 0.219 291 G C -0.057 174.828 174.900 -0.025 0.000 1.182 291 G CA -0.102 44.972 45.100 -0.044 0.000 0.791 291 G HN 0.472 nan 8.290 nan 0.000 0.537 292 T N -0.417 114.145 114.554 0.014 0.000 2.881 292 T HA 0.351 4.704 4.350 0.005 0.000 0.290 292 T C 1.153 175.877 174.700 0.040 0.000 1.000 292 T CA -0.421 61.688 62.100 0.016 0.000 0.978 292 T CB 2.091 70.964 68.868 0.008 0.000 0.997 292 T HN -0.050 nan 8.240 nan 0.000 0.443 293 T N 2.963 117.539 114.554 0.037 0.000 2.614 293 T HA -0.038 4.315 4.350 0.005 0.000 0.263 293 T C 1.118 175.844 174.700 0.043 0.000 1.055 293 T CA 1.114 63.244 62.100 0.051 0.000 1.162 293 T CB -0.157 68.735 68.868 0.039 0.000 0.863 293 T HN 0.459 nan 8.240 nan 0.000 0.414 294 N N 1.292 120.001 118.700 0.015 0.000 2.408 294 N HA 0.331 5.074 4.740 0.005 0.000 0.260 294 N C -0.649 174.859 175.510 -0.003 0.000 1.242 294 N CA -0.664 52.383 53.050 -0.006 0.000 0.959 294 N CB 0.165 38.627 38.487 -0.043 0.000 1.201 294 N HN 0.102 nan 8.380 nan 0.000 0.511 295 L N 1.076 122.289 121.223 -0.018 0.000 2.315 295 L HA 0.278 4.621 4.340 0.005 0.000 0.283 295 L C -0.175 176.683 176.870 -0.020 0.000 1.089 295 L CA 0.089 54.924 54.840 -0.008 0.000 0.833 295 L CB -0.143 41.908 42.059 -0.013 0.000 1.170 295 L HN 0.360 nan 8.230 nan 0.000 0.442 296 R N 5.985 126.475 120.500 -0.017 0.000 2.514 296 R HA 0.719 5.062 4.340 0.005 0.000 0.301 296 R C -1.253 175.047 176.300 0.001 0.000 0.962 296 R CA -0.778 55.304 56.100 -0.030 0.000 0.882 296 R CB 1.518 31.782 30.300 -0.061 0.000 1.143 296 R HN 0.606 nan 8.270 nan 0.000 0.452 297 L N 3.255 124.503 121.223 0.042 0.000 2.370 297 L HA 0.509 4.852 4.340 0.005 0.000 0.266 297 L C -2.368 174.556 176.870 0.091 0.000 1.002 297 L CA -2.695 52.204 54.840 0.098 0.000 0.818 297 L CB 2.384 44.560 42.059 0.195 0.000 1.325 297 L HN 0.249 nan 8.230 nan 0.000 0.418 298 P HA -0.054 nan 4.420 nan 0.000 0.265 298 P C 0.320 177.705 177.300 0.141 0.000 1.187 298 P CA 0.192 63.346 63.100 0.089 0.000 0.766 298 P CB 0.648 32.429 31.700 0.135 0.000 0.820 299 K N 3.905 124.371 120.400 0.110 0.000 2.071 299 K HA -0.294 4.029 4.320 0.005 0.000 0.217 299 K C 1.360 178.072 176.600 0.187 0.000 1.054 299 K CA 2.120 58.490 56.287 0.139 0.000 0.937 299 K CB -0.136 32.420 32.500 0.093 0.000 0.719 299 K HN 0.305 nan 8.250 nan 0.000 0.454 300 K N -0.065 120.418 120.400 0.138 0.000 2.097 300 K HA -0.097 4.225 4.320 0.005 0.000 0.206 300 K C 2.050 178.719 176.600 0.114 0.000 1.049 300 K CA 1.486 57.833 56.287 0.100 0.000 0.933 300 K CB -0.007 32.521 32.500 0.047 0.000 0.717 300 K HN 0.033 nan 8.250 nan 0.000 0.442 301 V N 1.015 121.021 119.914 0.153 0.000 2.427 301 V HA -0.213 3.910 4.120 0.005 0.000 0.248 301 V C 1.937 178.129 176.094 0.164 0.000 1.051 301 V CA 1.452 63.859 62.300 0.179 0.000 1.048 301 V CB -0.524 31.446 31.823 0.245 0.000 0.666 301 V HN 0.206 nan 8.190 nan 0.000 0.456 302 F N 1.537 121.525 119.950 0.063 0.000 2.102 302 F HA -0.182 4.348 4.527 0.005 0.000 0.298 302 F C 2.392 178.225 175.800 0.054 0.000 1.105 302 F CA 2.112 60.148 58.000 0.061 0.000 1.239 302 F CB -0.245 38.792 39.000 0.062 0.000 0.991 302 F HN 0.209 nan 8.300 nan 0.000 0.474 303 E N 0.201 120.445 120.200 0.073 0.000 2.077 303 E HA -0.215 4.137 4.350 0.005 0.000 0.193 303 E C 2.358 178.888 176.600 -0.116 0.000 0.989 303 E CA 1.127 57.504 56.400 -0.039 0.000 0.800 303 E CB -0.471 29.268 29.700 0.065 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.460 124.249 122.820 -0.052 0.000 1.897 304 A HA -0.024 4.299 4.320 0.005 0.000 0.215 304 A C 2.392 179.919 177.584 -0.094 0.000 1.181 304 A CA 1.490 53.496 52.037 -0.052 0.000 0.620 304 A CB -0.574 18.431 19.000 0.008 0.000 0.821 304 A HN 0.280 nan 8.150 nan 0.000 0.443 305 A N -0.620 122.139 122.820 -0.103 0.000 1.877 305 A HA -0.025 4.298 4.320 0.005 0.000 0.216 305 A C 2.341 179.805 177.584 -0.200 0.000 1.186 305 A CA 1.797 53.762 52.037 -0.119 0.000 0.620 305 A CB -1.153 17.794 19.000 -0.087 0.000 0.822 305 A HN 0.853 nan 8.150 nan 0.000 0.443 306 V N 0.256 119.951 119.914 -0.365 0.000 2.343 306 V HA -0.258 3.865 4.120 0.005 0.000 0.247 306 V C 2.411 178.221 176.094 -0.473 0.000 1.051 306 V CA 2.866 64.877 62.300 -0.481 0.000 1.036 306 V CB -0.545 30.865 31.823 -0.688 0.000 0.654 306 V HN 0.693 nan 8.190 nan 0.000 0.451 307 K N -0.528 119.671 120.400 -0.335 0.000 2.097 307 K HA -0.175 4.148 4.320 0.005 0.000 0.206 307 K C 2.394 178.871 176.600 -0.206 0.000 1.049 307 K CA 1.852 57.981 56.287 -0.264 0.000 0.933 307 K CB -0.339 32.059 32.500 -0.170 0.000 0.717 307 K HN 0.536 nan 8.250 nan 0.000 0.442 308 S N 0.396 116.003 115.700 -0.155 0.000 2.371 308 S HA -0.016 4.456 4.470 0.005 0.000 0.224 308 S C 1.881 176.438 174.600 -0.072 0.000 1.029 308 S CA 0.754 58.900 58.200 -0.091 0.000 0.978 308 S CB -0.169 62.997 63.200 -0.056 0.000 0.833 308 S HN 0.342 nan 8.310 nan 0.000 0.466 309 I N 1.177 121.692 120.570 -0.092 0.000 2.315 309 I HA -0.163 4.009 4.170 0.005 0.000 0.248 309 I C 2.469 178.577 176.117 -0.016 0.000 1.117 309 I CA 1.126 62.437 61.300 0.018 0.000 1.404 309 I CB -0.282 37.780 38.000 0.104 0.000 1.071 309 I HN 0.273 nan 8.210 nan 0.000 0.419 310 K N 1.107 121.327 120.400 -0.300 0.000 2.026 310 K HA -0.125 4.197 4.320 0.005 0.000 0.208 310 K C 2.321 178.878 176.600 -0.071 0.000 1.048 310 K CA 1.514 57.637 56.287 -0.274 0.000 0.929 310 K CB -0.303 31.879 32.500 -0.530 0.000 0.713 310 K HN 0.282 nan 8.250 nan 0.000 0.439 311 A N 1.634 124.399 122.820 -0.092 0.000 1.908 311 A HA -0.151 4.172 4.320 0.005 0.000 0.218 311 A C 2.376 179.954 177.584 -0.010 0.000 1.181 311 A CA 1.961 53.971 52.037 -0.047 0.000 0.627 311 A CB -0.704 18.265 19.000 -0.052 0.000 0.818 311 A HN 0.351 nan 8.150 nan 0.000 0.445 312 A N -0.089 122.738 122.820 0.012 0.000 1.969 312 A HA 0.029 4.352 4.320 0.005 0.000 0.218 312 A C 2.099 179.699 177.584 0.027 0.000 1.169 312 A CA 1.852 53.910 52.037 0.036 0.000 0.635 312 A CB -0.572 18.474 19.000 0.078 0.000 0.810 312 A HN 1.039 nan 8.150 nan 0.000 0.445 313 S N -0.207 115.515 115.700 0.036 0.000 2.574 313 S HA 0.112 4.585 4.470 0.005 0.000 0.242 313 S C 1.311 175.927 174.600 0.026 0.000 0.982 313 S CA 0.551 58.733 58.200 -0.030 0.000 0.977 313 S CB -0.393 62.726 63.200 -0.135 0.000 0.814 313 S HN 0.714 nan 8.310 nan 0.000 0.464 314 S N 1.981 117.692 115.700 0.017 0.000 2.440 314 S HA -0.186 4.287 4.470 0.005 0.000 0.238 314 S C 1.871 176.454 174.600 -0.029 0.000 1.010 314 S CA 1.520 59.722 58.200 0.005 0.000 0.972 314 S CB -1.621 61.573 63.200 -0.009 0.000 0.774 314 S HN 0.793 nan 8.310 nan 0.000 0.501 315 T N -1.583 112.946 114.554 -0.042 0.000 3.155 315 T HA 0.142 4.495 4.350 0.005 0.000 0.264 315 T C 0.286 174.931 174.700 -0.091 0.000 1.160 315 T CA 0.749 62.815 62.100 -0.056 0.000 1.075 315 T CB -0.354 68.484 68.868 -0.049 0.000 0.921 315 T HN 0.487 nan 8.240 nan 0.000 0.533 316 E N 0.568 120.688 120.200 -0.133 0.000 2.263 316 E HA 0.549 4.902 4.350 0.005 0.000 0.268 316 E C -1.283 175.040 176.600 -0.461 0.000 0.884 316 E CA -0.843 55.374 56.400 -0.306 0.000 0.766 316 E CB 1.695 31.214 29.700 -0.301 0.000 1.196 316 E HN 0.063 nan 8.360 nan 0.000 0.416 317 K N 3.870 123.980 120.400 -0.483 0.000 2.234 317 K HA 0.462 4.785 4.320 0.005 0.000 0.277 317 K C -1.615 174.671 176.600 -0.522 0.000 1.038 317 K CA -0.222 55.871 56.287 -0.324 0.000 0.888 317 K CB 0.238 32.652 32.500 -0.143 0.000 1.091 317 K HN 0.392 nan 8.250 nan 0.000 0.467 318 F N 5.681 125.715 119.950 0.139 0.000 2.480 318 F HA 0.460 4.990 4.527 0.005 0.000 0.329 318 F C -1.636 174.259 175.800 0.157 0.000 1.091 318 F CA -2.052 55.948 58.000 -0.001 0.000 0.972 318 F CB 1.558 40.378 39.000 -0.300 0.000 1.150 318 F HN 0.518 nan 8.300 nan 0.000 0.467 319 P HA 0.047 nan 4.420 nan 0.000 0.272 319 P C -0.182 177.314 177.300 0.326 0.000 1.223 319 P CA -0.167 63.068 63.100 0.225 0.000 0.784 319 P CB 1.217 32.992 31.700 0.125 0.000 0.923 320 D N 2.157 122.738 120.400 0.302 0.000 2.158 320 D HA -0.150 4.493 4.640 0.005 0.000 0.197 320 D C 2.198 178.665 176.300 0.277 0.000 0.995 320 D CA 2.050 56.248 54.000 0.329 0.000 0.846 320 D CB -0.995 39.937 40.800 0.220 0.000 0.941 320 D HN 0.658 nan 8.370 nan 0.000 0.456 321 G N 0.198 109.118 108.800 0.201 0.000 2.442 321 G HA2 -0.304 3.658 3.960 0.005 0.000 0.219 321 G HA3 -0.304 3.658 3.960 0.005 0.000 0.219 321 G C 1.472 176.465 174.900 0.156 0.000 1.141 321 G CA 0.571 45.766 45.100 0.160 0.000 0.763 321 G HN 0.261 nan 8.290 nan 0.000 0.554 322 F N 0.543 120.479 119.950 -0.023 0.000 2.069 322 F HA -0.065 4.465 4.527 0.005 0.000 0.298 322 F C 2.327 178.015 175.800 -0.188 0.000 1.113 322 F CA 1.426 59.309 58.000 -0.195 0.000 1.214 322 F CB -0.470 38.261 39.000 -0.448 0.000 0.978 322 F HN 0.247 nan 8.300 nan 0.000 0.474 323 W N 0.411 121.669 121.300 -0.069 0.000 2.465 323 W HA -0.036 4.627 4.660 0.005 0.000 0.268 323 W C 1.837 178.439 176.519 0.138 0.000 1.242 323 W CA 0.400 57.623 57.345 -0.203 0.000 1.248 323 W CB -0.495 28.911 29.460 -0.091 0.000 1.118 323 W HN -0.001 nan 8.180 nan 0.000 0.587 324 L N 0.458 121.865 121.223 0.305 0.000 2.599 324 L HA 0.242 4.585 4.340 0.005 0.000 0.230 324 L C 1.922 178.906 176.870 0.190 0.000 1.141 324 L CA 0.630 55.633 54.840 0.271 0.000 0.877 324 L CB -0.987 41.186 42.059 0.190 0.000 1.009 324 L HN 0.250 nan 8.230 nan 0.000 0.447 325 G N 0.340 109.235 108.800 0.158 0.000 2.166 325 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 325 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 325 G C 0.767 175.702 174.900 0.057 0.000 0.986 325 G CA 0.812 45.964 45.100 0.088 0.000 0.683 325 G HN 0.519 nan 8.290 nan 0.000 0.527 326 E N -0.402 119.840 120.200 0.069 0.000 2.099 326 E HA 0.057 4.410 4.350 0.005 0.000 0.191 326 E C 1.472 178.114 176.600 0.070 0.000 0.962 326 E CA 1.000 57.440 56.400 0.066 0.000 0.826 326 E CB 0.038 29.782 29.700 0.073 0.000 0.788 326 E HN 0.858 nan 8.360 nan 0.000 0.461 327 Q N 1.289 121.143 119.800 0.091 0.000 2.301 327 Q HA 0.464 4.807 4.340 0.005 0.000 0.267 327 Q C -0.548 175.543 176.000 0.152 0.000 1.035 327 Q CA -1.110 54.754 55.803 0.100 0.000 0.856 327 Q CB 1.538 30.330 28.738 0.090 0.000 1.337 327 Q HN -0.036 nan 8.270 nan 0.000 0.450 328 L N 0.105 121.395 121.223 0.112 0.000 2.439 328 L HA 0.765 5.108 4.340 0.005 0.000 0.259 328 L C -0.208 176.686 176.870 0.040 0.000 1.129 328 L CA -0.833 54.081 54.840 0.124 0.000 0.803 328 L CB 0.914 43.012 42.059 0.066 0.000 1.161 328 L HN 0.575 nan 8.230 nan 0.000 0.462 329 V N -2.048 117.843 119.914 -0.038 0.000 2.823 329 V HA 0.857 4.980 4.120 0.005 0.000 0.312 329 V C -0.373 175.493 176.094 -0.381 0.000 1.072 329 V CA -0.559 61.544 62.300 -0.329 0.000 0.937 329 V CB 1.088 32.516 31.823 -0.658 0.000 1.013 329 V HN 1.076 nan 8.190 nan 0.000 0.430 330 c N 3.138 121.434 118.600 -0.506 0.000 2.779 330 c HA 0.830 5.403 4.570 0.005 0.000 0.314 330 c C -0.848 172.970 174.090 -0.454 0.000 1.231 330 c CA -0.426 55.717 56.329 -0.311 0.000 1.652 330 c CB 1.739 44.166 42.510 -0.139 0.000 2.198 330 c HN 0.998 nan 8.230 nan 0.000 0.483 331 W N 0.595 121.917 121.300 0.038 0.000 3.033 331 W HA 0.407 5.069 4.660 0.005 0.000 0.336 331 W C -0.347 176.180 176.519 0.014 0.000 1.173 331 W CA -0.454 56.904 57.345 0.021 0.000 1.185 331 W CB 1.186 30.653 29.460 0.013 0.000 1.425 331 W HN 0.712 nan 8.180 nan 0.000 0.536 332 Q N 1.603 121.550 119.800 0.245 0.000 2.315 332 Q HA 0.289 4.632 4.340 0.005 0.000 0.289 332 Q C 0.468 176.548 176.000 0.133 0.000 1.044 332 Q CA 0.187 56.072 55.803 0.137 0.000 0.920 332 Q CB 0.884 29.682 28.738 0.101 0.000 1.214 332 Q HN 0.460 nan 8.270 nan 0.000 0.392 333 A N 3.397 126.272 122.820 0.091 0.000 2.592 333 A HA 0.211 4.534 4.320 0.005 0.000 0.250 333 A C 1.275 178.905 177.584 0.076 0.000 1.017 333 A CA 0.948 53.031 52.037 0.077 0.000 0.794 333 A CB -1.030 17.995 19.000 0.042 0.000 0.917 333 A HN 1.441 nan 8.150 nan 0.000 0.515 334 G N 1.789 110.645 108.800 0.094 0.000 2.184 334 G HA2 -0.277 3.686 3.960 0.005 0.000 0.264 334 G HA3 -0.277 3.686 3.960 0.005 0.000 0.264 334 G C 0.883 175.818 174.900 0.060 0.000 0.975 334 G CA 1.312 46.464 45.100 0.086 0.000 0.642 334 G HN 2.205 nan 8.290 nan 0.000 0.536 335 T N -1.433 113.144 114.554 0.038 0.000 3.105 335 T HA 0.397 4.749 4.350 0.005 0.000 0.253 335 T C 0.910 175.446 174.700 -0.273 0.000 1.047 335 T CA 0.875 62.950 62.100 -0.040 0.000 0.944 335 T CB 0.208 69.090 68.868 0.023 0.000 1.016 335 T HN 0.383 nan 8.240 nan 0.000 0.544 336 T N 6.099 120.420 114.554 -0.390 0.000 2.800 336 T HA 0.114 4.467 4.350 0.005 0.000 0.283 336 T C -1.930 172.108 174.700 -1.102 0.000 0.999 336 T CA -0.481 60.970 62.100 -1.081 0.000 1.176 336 T CB 0.587 68.697 68.868 -1.264 0.000 0.973 336 T HN 0.284 nan 8.240 nan 0.000 0.519 337 P HA 0.074 nan 4.420 nan 0.000 0.225 337 P C 0.372 177.519 177.300 -0.255 0.000 1.768 337 P CA -0.341 62.445 63.100 -0.524 0.000 0.943 337 P CB -0.321 31.135 31.700 -0.407 0.000 1.936 338 W N 2.342 123.575 121.300 -0.111 0.000 2.290 338 W HA -0.306 4.356 4.660 0.005 0.000 0.311 338 W C 2.162 178.748 176.519 0.113 0.000 1.238 338 W CA 1.715 59.059 57.345 -0.001 0.000 1.255 338 W CB -1.657 27.777 29.460 -0.043 0.000 1.145 338 W HN 0.304 nan 8.180 nan 0.000 0.506 339 N N 1.494 120.362 118.700 0.279 0.000 2.348 339 N HA -0.206 4.536 4.740 0.005 0.000 0.185 339 N C 1.417 177.001 175.510 0.123 0.000 1.019 339 N CA 2.037 55.194 53.050 0.179 0.000 0.880 339 N CB -1.053 37.485 38.487 0.085 0.000 0.965 339 N HN 0.442 nan 8.380 nan 0.000 0.437 340 I N -4.084 116.531 120.570 0.075 0.000 2.876 340 I HA 0.203 4.376 4.170 0.005 0.000 0.264 340 I C -0.325 175.762 176.117 -0.049 0.000 1.204 340 I CA -0.132 61.145 61.300 -0.038 0.000 1.485 340 I CB -0.277 37.628 38.000 -0.159 0.000 1.103 340 I HN -0.158 nan 8.210 nan 0.000 0.446 341 F N 4.129 124.190 119.950 0.185 0.000 2.384 341 F HA 0.480 5.010 4.527 0.005 0.000 0.338 341 F C -1.877 174.089 175.800 0.277 0.000 1.103 341 F CA -2.504 55.665 58.000 0.282 0.000 1.157 341 F CB 0.324 39.514 39.000 0.318 0.000 1.167 341 F HN -0.105 nan 8.300 nan 0.000 0.529 342 P HA 0.231 nan 4.420 nan 0.000 0.278 342 P C -0.848 176.696 177.300 0.408 0.000 1.258 342 P CA -0.300 63.005 63.100 0.342 0.000 0.811 342 P CB 1.804 33.650 31.700 0.243 0.000 1.063 343 V N -0.594 119.485 119.914 0.276 0.000 2.904 343 V HA 0.515 4.638 4.120 0.005 0.000 0.305 343 V C 0.173 176.400 176.094 0.221 0.000 1.067 343 V CA -0.653 61.807 62.300 0.267 0.000 1.044 343 V CB 0.451 32.373 31.823 0.165 0.000 1.050 343 V HN 0.315 nan 8.190 nan 0.000 0.475 344 I N 2.244 122.939 120.570 0.209 0.000 2.436 344 I HA 0.466 4.639 4.170 0.005 0.000 0.289 344 I C -0.139 176.004 176.117 0.043 0.000 1.010 344 I CA -0.178 61.180 61.300 0.096 0.000 1.098 344 I CB 2.028 40.060 38.000 0.053 0.000 1.266 344 I HN 0.696 nan 8.210 nan 0.000 0.434 345 S N 7.034 122.724 115.700 -0.016 0.000 2.454 345 S HA 0.642 5.115 4.470 0.005 0.000 0.306 345 S C -0.459 174.054 174.600 -0.144 0.000 1.100 345 S CA -0.612 57.527 58.200 -0.101 0.000 1.087 345 S CB 1.371 64.498 63.200 -0.123 0.000 1.019 345 S HN 0.357 nan 8.310 nan 0.000 0.480 346 L N 3.757 124.825 121.223 -0.259 0.000 2.319 346 L HA 0.469 4.812 4.340 0.005 0.000 0.281 346 L C -1.289 175.337 176.870 -0.406 0.000 1.005 346 L CA -0.790 53.880 54.840 -0.285 0.000 0.828 346 L CB 0.641 42.515 42.059 -0.309 0.000 1.227 346 L HN 0.609 nan 8.230 nan 0.000 0.415 347 Y N 3.986 124.028 120.300 -0.429 0.000 2.335 347 Y HA 0.452 5.005 4.550 0.005 0.000 0.331 347 Y C 0.188 175.784 175.900 -0.507 0.000 1.094 347 Y CA -0.242 57.570 58.100 -0.480 0.000 1.253 347 Y CB 0.838 39.060 38.460 -0.395 0.000 1.203 347 Y HN 0.365 nan 8.280 nan 0.000 0.508 348 L N 4.107 124.936 121.223 -0.657 0.000 2.342 348 L HA 0.481 4.824 4.340 0.005 0.000 0.271 348 L C 0.012 176.639 176.870 -0.404 0.000 1.008 348 L CA -1.134 53.336 54.840 -0.618 0.000 0.818 348 L CB 1.841 43.342 42.059 -0.929 0.000 1.296 348 L HN 0.608 nan 8.230 nan 0.000 0.427 349 M N 1.439 120.966 119.600 -0.122 0.000 2.251 349 M HA 0.194 4.677 4.480 0.005 0.000 0.343 349 M C 0.446 176.856 176.300 0.182 0.000 1.245 349 M CA 0.384 55.709 55.300 0.041 0.000 1.061 349 M CB 0.652 33.298 32.600 0.076 0.000 1.723 349 M HN 0.729 nan 8.290 nan 0.000 0.449 350 G N 3.331 112.296 108.800 0.274 0.000 2.537 350 G HA2 0.266 4.229 3.960 0.005 0.000 0.297 350 G HA3 0.266 4.229 3.960 0.005 0.000 0.297 350 G C -0.061 175.015 174.900 0.293 0.000 1.310 350 G CA -0.424 44.941 45.100 0.443 0.000 1.027 350 G HN 0.889 nan 8.290 nan 0.000 0.505 351 E N -1.546 118.812 120.200 0.262 0.000 2.318 351 E HA 0.058 4.411 4.350 0.005 0.000 0.193 351 E C 0.435 177.109 176.600 0.123 0.000 0.998 351 E CA 0.026 56.523 56.400 0.161 0.000 0.859 351 E CB 0.480 30.245 29.700 0.107 0.000 0.812 351 E HN 0.088 nan 8.360 nan 0.000 0.492 352 V N 2.161 122.160 119.914 0.142 0.000 2.567 352 V HA 0.060 4.182 4.120 0.005 0.000 0.289 352 V C 0.492 176.652 176.094 0.111 0.000 1.049 352 V CA -0.456 61.910 62.300 0.110 0.000 0.969 352 V CB 1.565 33.456 31.823 0.114 0.000 0.995 352 V HN 0.081 nan 8.190 nan 0.000 0.471 353 T N 5.126 119.729 114.554 0.082 0.000 2.933 353 T HA 0.006 4.359 4.350 0.005 0.000 0.306 353 T C 0.981 175.730 174.700 0.081 0.000 1.045 353 T CA 0.400 62.544 62.100 0.074 0.000 1.143 353 T CB -0.238 68.662 68.868 0.054 0.000 1.003 353 T HN 0.870 nan 8.240 nan 0.000 0.540 354 N N 0.663 119.410 118.700 0.079 0.000 2.713 354 N HA -0.175 4.567 4.740 0.005 0.000 0.251 354 N C -0.097 175.477 175.510 0.106 0.000 1.117 354 N CA 1.007 54.105 53.050 0.079 0.000 0.770 354 N CB -0.761 37.764 38.487 0.063 0.000 1.137 354 N HN 0.833 nan 8.380 nan 0.000 0.566 355 Q N 0.539 120.420 119.800 0.135 0.000 2.353 355 Q HA 0.578 4.921 4.340 0.005 0.000 0.268 355 Q C -0.621 175.514 176.000 0.226 0.000 1.045 355 Q CA -0.494 55.419 55.803 0.183 0.000 0.811 355 Q CB 1.555 30.412 28.738 0.197 0.000 1.305 355 Q HN 0.293 nan 8.270 nan 0.000 0.447 356 S N 2.320 118.176 115.700 0.260 0.000 2.704 356 S HA 0.868 5.341 4.470 0.005 0.000 0.296 356 S C -0.851 173.949 174.600 0.332 0.000 1.138 356 S CA -0.729 57.620 58.200 0.247 0.000 0.875 356 S CB 1.173 64.463 63.200 0.150 0.000 1.151 356 S HN 0.606 nan 8.310 nan 0.000 0.500 357 F N -1.312 118.667 119.950 0.048 0.000 2.692 357 F HA 0.901 5.430 4.527 0.005 0.000 0.320 357 F C -0.687 174.921 175.800 -0.320 0.000 1.123 357 F CA -1.345 56.540 58.000 -0.191 0.000 0.961 357 F CB 1.343 40.013 39.000 -0.550 0.000 1.383 357 F HN 0.956 nan 8.300 nan 0.000 0.483 358 R N 1.667 121.926 120.500 -0.402 0.000 2.795 358 R HA 0.847 5.190 4.340 0.005 0.000 0.275 358 R C -1.597 174.434 176.300 -0.447 0.000 0.981 358 R CA -0.989 54.638 56.100 -0.787 0.000 0.917 358 R CB 2.554 31.991 30.300 -1.438 0.000 1.202 358 R HN 0.993 nan 8.270 nan 0.000 0.469 359 I N -0.931 119.333 120.570 -0.510 0.000 2.474 359 I HA 0.543 4.716 4.170 0.005 0.000 0.294 359 I C -1.116 174.897 176.117 -0.174 0.000 1.005 359 I CA -0.751 60.314 61.300 -0.392 0.000 1.113 359 I CB 2.615 40.083 38.000 -0.886 0.000 1.289 359 I HN 0.521 nan 8.210 nan 0.000 0.436 360 T N 7.447 122.054 114.554 0.090 0.000 2.809 360 T HA 0.589 4.942 4.350 0.005 0.000 0.284 360 T C -0.087 174.757 174.700 0.240 0.000 0.992 360 T CA -0.442 61.724 62.100 0.111 0.000 0.957 360 T CB 1.271 70.165 68.868 0.043 0.000 0.942 360 T HN 0.632 nan 8.240 nan 0.000 0.439 361 I N 1.184 121.884 120.570 0.217 0.000 2.607 361 I HA 0.709 4.882 4.170 0.005 0.000 0.305 361 I C -0.845 175.374 176.117 0.169 0.000 0.995 361 I CA -1.247 60.164 61.300 0.185 0.000 1.148 361 I CB 1.196 39.347 38.000 0.252 0.000 1.323 361 I HN 0.407 nan 8.210 nan 0.000 0.461 362 L N 3.905 125.168 121.223 0.067 0.000 2.365 362 L HA 0.506 4.849 4.340 0.005 0.000 0.267 362 L C -1.452 175.280 176.870 -0.229 0.000 1.033 362 L CA -1.714 53.129 54.840 0.004 0.000 0.802 362 L CB 1.489 43.515 42.059 -0.055 0.000 1.267 362 L HN 0.471 nan 8.230 nan 0.000 0.457 363 P HA -0.156 nan 4.420 nan 0.000 0.225 363 P C 0.702 177.698 177.300 -0.507 0.000 1.148 363 P CA 1.070 63.610 63.100 -0.932 0.000 0.779 363 P CB 0.367 31.848 31.700 -0.364 0.000 0.780 364 Q N -0.245 119.251 119.800 -0.506 0.000 2.364 364 Q HA -0.148 4.194 4.340 0.005 0.000 0.209 364 Q C 2.134 177.985 176.000 -0.248 0.000 0.977 364 Q CA 1.549 56.993 55.803 -0.599 0.000 0.885 364 Q CB -0.605 27.683 28.738 -0.749 0.000 0.941 364 Q HN 0.350 nan 8.270 nan 0.000 0.464 365 Q N -1.520 118.160 119.800 -0.200 0.000 2.178 365 Q HA -0.008 4.335 4.340 0.005 0.000 0.195 365 Q C 1.485 177.493 176.000 0.014 0.000 0.960 365 Q CA 1.089 56.858 55.803 -0.056 0.000 0.843 365 Q CB -0.337 28.404 28.738 0.006 0.000 0.927 365 Q HN 0.686 nan 8.270 nan 0.000 0.487 366 Y N -0.874 119.446 120.300 0.033 0.000 2.578 366 Y HA 0.328 4.880 4.550 0.005 0.000 0.297 366 Y C -0.156 175.745 175.900 0.001 0.000 1.176 366 Y CA -0.119 57.979 58.100 -0.004 0.000 1.315 366 Y CB -0.278 38.169 38.460 -0.021 0.000 1.031 366 Y HN -0.145 nan 8.280 nan 0.000 0.524 367 L N 2.978 124.195 121.223 -0.010 0.000 2.276 367 L HA 0.429 4.772 4.340 0.005 0.000 0.286 367 L C 0.032 177.047 176.870 0.241 0.000 1.024 367 L CA -0.687 54.215 54.840 0.104 0.000 0.826 367 L CB 1.358 43.359 42.059 -0.096 0.000 1.211 367 L HN 0.081 nan 8.230 nan 0.000 0.422 368 R N 5.056 125.706 120.500 0.249 0.000 2.216 368 R HA 0.331 4.674 4.340 0.005 0.000 0.332 368 R C -2.418 174.049 176.300 0.277 0.000 1.056 368 R CA -1.526 54.712 56.100 0.230 0.000 0.901 368 R CB 0.966 31.343 30.300 0.128 0.000 1.039 368 R HN 0.226 nan 8.270 nan 0.000 0.456 369 P HA -0.104 nan 4.420 nan 0.000 0.261 369 P C -1.176 176.114 177.300 -0.017 0.000 1.183 369 P CA 0.194 63.317 63.100 0.039 0.000 0.761 369 P CB 0.744 32.484 31.700 0.066 0.000 0.785 370 V N 0.556 120.417 119.914 -0.089 0.000 3.049 370 V HA 0.611 4.734 4.120 0.005 0.000 0.309 370 V C -0.444 175.613 176.094 -0.061 0.000 1.148 370 V CA -1.381 60.894 62.300 -0.040 0.000 0.990 370 V CB 2.207 34.030 31.823 -0.000 0.000 1.039 370 V HN 0.191 nan 8.190 nan 0.000 0.430 371 E N 1.982 122.163 120.200 -0.031 0.000 2.354 371 E HA 0.274 4.627 4.350 0.005 0.000 0.269 371 E C -0.396 176.188 176.600 -0.027 0.000 1.036 371 E CA 0.099 56.483 56.400 -0.026 0.000 0.876 371 E CB 1.031 30.724 29.700 -0.012 0.000 1.009 371 E HN 0.914 nan 8.360 nan 0.000 0.416 372 D N 2.651 123.034 120.400 -0.029 0.000 2.414 372 D HA -0.034 4.609 4.640 0.005 0.000 0.242 372 D C 0.795 177.085 176.300 -0.017 0.000 1.129 372 D CA -0.145 53.840 54.000 -0.026 0.000 0.885 372 D CB 1.148 41.931 40.800 -0.027 0.000 1.198 372 D HN 0.277 nan 8.370 nan 0.000 0.437 373 V N 3.043 122.949 119.914 -0.014 0.000 2.660 373 V HA -0.193 3.930 4.120 0.005 0.000 0.257 373 V C 1.757 177.845 176.094 -0.010 0.000 1.088 373 V CA 2.200 64.495 62.300 -0.010 0.000 1.106 373 V CB -0.844 30.975 31.823 -0.007 0.000 0.686 373 V HN 0.688 nan 8.190 nan 0.000 0.481 374 A N -0.581 122.231 122.820 -0.012 0.000 2.500 374 A HA 0.314 4.637 4.320 0.005 0.000 0.267 374 A C 1.356 178.934 177.584 -0.010 0.000 1.290 374 A CA 0.671 52.702 52.037 -0.010 0.000 0.928 374 A CB -0.546 18.447 19.000 -0.011 0.000 1.066 374 A HN 0.831 nan 8.150 nan 0.000 0.516 375 T N -1.058 113.490 114.554 -0.010 0.000 3.728 375 T HA -0.269 4.083 4.350 0.005 0.000 0.355 375 T C 0.676 175.371 174.700 -0.008 0.000 0.760 375 T CA 0.831 62.925 62.100 -0.009 0.000 1.841 375 T CB -2.950 65.914 68.868 -0.007 0.000 1.853 375 T HN 1.596 nan 8.240 nan 0.000 0.743 376 S N 0.139 115.833 115.700 -0.009 0.000 2.625 376 S HA 0.242 4.715 4.470 0.005 0.000 0.258 376 S C 1.036 175.634 174.600 -0.005 0.000 1.256 376 S CA -0.339 57.857 58.200 -0.007 0.000 0.983 376 S CB 0.485 63.681 63.200 -0.007 0.000 1.032 376 S HN 0.621 nan 8.310 nan 0.000 0.572 377 Q N 0.290 120.090 119.800 -0.000 0.000 2.280 377 Q HA 0.202 4.544 4.340 0.005 0.000 0.202 377 Q C -0.728 175.281 176.000 0.016 0.000 0.903 377 Q CA -0.171 55.634 55.803 0.003 0.000 0.948 377 Q CB -0.015 28.724 28.738 0.002 0.000 1.058 377 Q HN 0.559 nan 8.270 nan 0.000 0.493 378 D N 1.260 121.670 120.400 0.017 0.000 2.344 378 D HA 0.090 4.733 4.640 0.005 0.000 0.244 378 D C -0.432 175.888 176.300 0.034 0.000 1.134 378 D CA 0.120 54.144 54.000 0.041 0.000 0.930 378 D CB 0.806 41.624 40.800 0.030 0.000 1.175 378 D HN -0.064 nan 8.370 nan 0.000 0.437 379 D N 0.666 121.119 120.400 0.090 0.000 2.373 379 D HA 0.247 4.890 4.640 0.005 0.000 0.227 379 D C -0.381 175.911 176.300 -0.013 0.000 1.091 379 D CA -0.180 53.840 54.000 0.032 0.000 0.840 379 D CB 0.629 41.544 40.800 0.191 0.000 1.060 379 D HN 0.167 nan 8.370 nan 0.000 0.502 380 c N 2.589 121.011 118.600 -0.296 0.000 2.529 380 c HA 0.720 5.293 4.570 0.005 0.000 0.329 380 c C -0.557 173.246 174.090 -0.479 0.000 1.194 380 c CA -0.693 55.512 56.329 -0.206 0.000 1.779 380 c CB 0.278 42.726 42.510 -0.103 0.000 2.322 380 c HN 0.563 nan 8.230 nan 0.000 0.500 381 Y N -0.420 119.952 120.300 0.120 0.000 2.670 381 Y HA 0.566 5.119 4.550 0.005 0.000 0.334 381 Y C -0.205 175.802 175.900 0.179 0.000 1.185 381 Y CA -1.066 57.129 58.100 0.157 0.000 1.053 381 Y CB 1.226 39.806 38.460 0.200 0.000 1.298 381 Y HN 0.463 nan 8.280 nan 0.000 0.459 382 K N 0.656 121.260 120.400 0.340 0.000 2.328 382 K HA 0.435 4.758 4.320 0.005 0.000 0.246 382 K C -1.681 175.027 176.600 0.180 0.000 0.955 382 K CA -0.985 55.446 56.287 0.239 0.000 0.817 382 K CB 2.247 34.823 32.500 0.126 0.000 1.208 382 K HN 0.493 nan 8.250 nan 0.000 0.432 383 F N 2.048 121.810 119.950 -0.313 0.000 2.494 383 F HA 0.174 4.704 4.527 0.005 0.000 0.369 383 F C 0.410 176.154 175.800 -0.094 0.000 1.098 383 F CA -0.650 57.110 58.000 -0.399 0.000 1.154 383 F CB 0.339 38.735 39.000 -1.007 0.000 1.103 383 F HN 0.622 nan 8.300 nan 0.000 0.549 384 A N 8.209 130.891 122.820 -0.230 0.000 2.929 384 A HA 0.429 4.752 4.320 0.005 0.000 0.279 384 A C 0.006 177.398 177.584 -0.322 0.000 1.418 384 A CA -0.169 51.758 52.037 -0.183 0.000 1.035 384 A CB -1.238 17.748 19.000 -0.024 0.000 1.047 384 A HN 0.639 nan 8.150 nan 0.000 0.609 385 I N 0.525 120.709 120.570 -0.645 0.000 2.582 385 I HA 0.440 4.613 4.170 0.005 0.000 0.292 385 I C -0.185 175.896 176.117 -0.060 0.000 1.066 385 I CA -0.428 60.618 61.300 -0.424 0.000 1.053 385 I CB 2.577 40.173 38.000 -0.674 0.000 1.241 385 I HN 0.304 nan 8.210 nan 0.000 0.421 386 S N 3.846 119.547 115.700 0.001 0.000 2.607 386 S HA 0.515 4.988 4.470 0.005 0.000 0.273 386 S C -1.075 173.187 174.600 -0.563 0.000 1.148 386 S CA -1.034 57.015 58.200 -0.252 0.000 0.833 386 S CB 1.852 64.944 63.200 -0.179 0.000 1.130 386 S HN 0.644 nan 8.310 nan 0.000 0.470 387 Q N 0.545 119.705 119.800 -1.068 0.000 2.306 387 Q HA 0.708 5.051 4.340 0.005 0.000 0.241 387 Q C -0.320 175.508 176.000 -0.286 0.000 0.948 387 Q CA -0.574 54.826 55.803 -0.671 0.000 0.886 387 Q CB 1.104 29.448 28.738 -0.656 0.000 1.227 387 Q HN 0.593 nan 8.270 nan 0.000 0.457 388 S N 0.102 115.708 115.700 -0.157 0.000 2.600 388 S HA 0.436 4.909 4.470 0.005 0.000 0.300 388 S C -0.074 174.470 174.600 -0.094 0.000 1.087 388 S CA -0.200 57.932 58.200 -0.114 0.000 0.965 388 S CB 1.644 64.785 63.200 -0.098 0.000 1.089 388 S HN 0.758 nan 8.310 nan 0.000 0.496 389 S N 0.394 116.034 115.700 -0.100 0.000 2.603 389 S HA 0.135 4.608 4.470 0.005 0.000 0.232 389 S C 0.669 175.174 174.600 -0.159 0.000 1.016 389 S CA 0.387 58.526 58.200 -0.101 0.000 0.976 389 S CB -0.041 63.121 63.200 -0.063 0.000 0.921 389 S HN 0.856 nan 8.310 nan 0.000 0.516 390 T N -1.435 113.020 114.554 -0.163 0.000 3.296 390 T HA 0.629 4.982 4.350 0.005 0.000 0.285 390 T C 0.848 175.415 174.700 -0.222 0.000 1.014 390 T CA 0.075 62.061 62.100 -0.191 0.000 0.920 390 T CB 0.022 68.803 68.868 -0.145 0.000 1.143 390 T HN 1.283 nan 8.240 nan 0.000 0.522 391 G N 1.112 109.774 108.800 -0.229 0.000 2.631 391 G HA2 -0.041 3.922 3.960 0.005 0.000 0.504 391 G HA3 -0.041 3.922 3.960 0.005 0.000 0.504 391 G C -0.472 174.365 174.900 -0.105 0.000 1.306 391 G CA -0.656 44.338 45.100 -0.177 0.000 0.897 391 G HN 0.496 nan 8.290 nan 0.000 0.520 392 T N 0.100 114.620 114.554 -0.057 0.000 2.884 392 T HA 0.504 4.857 4.350 0.005 0.000 0.298 392 T C 0.286 174.952 174.700 -0.056 0.000 0.998 392 T CA 0.104 62.187 62.100 -0.029 0.000 1.124 392 T CB 1.380 70.254 68.868 0.009 0.000 0.931 392 T HN 1.131 nan 8.240 nan 0.000 0.531 393 V N 5.100 124.988 119.914 -0.044 0.000 2.409 393 V HA 0.309 4.432 4.120 0.005 0.000 0.290 393 V C -0.014 176.080 176.094 0.001 0.000 1.017 393 V CA -0.703 61.572 62.300 -0.041 0.000 0.841 393 V CB 1.437 33.225 31.823 -0.059 0.000 1.003 393 V HN 0.906 nan 8.190 nan 0.000 0.426 394 M N 4.636 124.254 119.600 0.030 0.000 2.725 394 M HA 0.357 4.840 4.480 0.005 0.000 0.322 394 M C 0.988 177.339 176.300 0.086 0.000 1.393 394 M CA 0.121 55.459 55.300 0.065 0.000 1.452 394 M CB 0.430 33.086 32.600 0.093 0.000 1.242 394 M HN 0.779 nan 8.290 nan 0.000 0.487 395 G N 0.995 109.836 108.800 0.068 0.000 2.535 395 G HA2 0.453 4.416 3.960 0.005 0.000 0.282 395 G HA3 0.453 4.416 3.960 0.005 0.000 0.282 395 G C 0.909 175.868 174.900 0.098 0.000 1.350 395 G CA -0.037 45.107 45.100 0.074 0.000 1.039 395 G HN 0.725 nan 8.290 nan 0.000 0.509 396 A N -1.259 121.622 122.820 0.102 0.000 1.958 396 A HA -0.098 4.225 4.320 0.005 0.000 0.221 396 A C 2.594 180.250 177.584 0.120 0.000 1.178 396 A CA 2.320 54.432 52.037 0.124 0.000 0.642 396 A CB -0.846 18.274 19.000 0.201 0.000 0.816 396 A HN 0.614 nan 8.150 nan 0.000 0.453 397 V N 0.524 120.504 119.914 0.111 0.000 2.250 397 V HA -0.336 3.787 4.120 0.005 0.000 0.250 397 V C 2.437 178.603 176.094 0.119 0.000 1.060 397 V CA 2.219 64.582 62.300 0.104 0.000 1.030 397 V CB -0.723 31.152 31.823 0.086 0.000 0.643 397 V HN 0.571 nan 8.190 nan 0.000 0.445 398 I N -0.836 119.822 120.570 0.146 0.000 2.286 398 I HA -0.193 3.980 4.170 0.005 0.000 0.245 398 I C 2.453 178.750 176.117 0.300 0.000 1.104 398 I CA 1.722 63.157 61.300 0.225 0.000 1.397 398 I CB -1.057 37.067 38.000 0.207 0.000 1.072 398 I HN 0.324 nan 8.210 nan 0.000 0.417 399 M N 0.249 119.981 119.600 0.219 0.000 2.202 399 M HA -0.203 4.280 4.480 0.005 0.000 0.262 399 M C 1.954 178.321 176.300 0.111 0.000 1.063 399 M CA 1.545 56.962 55.300 0.196 0.000 1.097 399 M CB -0.557 32.104 32.600 0.102 0.000 1.382 399 M HN 0.228 nan 8.290 nan 0.000 0.413 400 E N 0.054 120.281 120.200 0.045 0.000 2.267 400 E HA -0.135 4.218 4.350 0.005 0.000 0.197 400 E C 1.929 178.489 176.600 -0.068 0.000 0.998 400 E CA 0.970 57.358 56.400 -0.020 0.000 0.830 400 E CB -0.262 29.442 29.700 0.005 0.000 0.751 400 E HN 0.641 nan 8.360 nan 0.000 0.491 401 G N -0.331 108.359 108.800 -0.183 0.000 3.042 401 G HA2 0.131 4.094 3.960 0.005 0.000 0.212 401 G HA3 0.131 4.094 3.960 0.005 0.000 0.212 401 G C 0.042 174.338 174.900 -1.007 0.000 1.166 401 G CA -0.104 44.638 45.100 -0.597 0.000 0.767 401 G HN -0.011 nan 8.290 nan 0.000 0.546 402 F N -2.319 117.658 119.950 0.045 0.000 2.643 402 F HA 0.452 4.981 4.527 0.005 0.000 0.314 402 F C -1.072 174.767 175.800 0.064 0.000 1.096 402 F CA -1.711 56.322 58.000 0.056 0.000 0.953 402 F CB 1.525 40.599 39.000 0.123 0.000 1.345 402 F HN -0.109 nan 8.300 nan 0.000 0.468 403 Y N 2.446 122.800 120.300 0.090 0.000 2.367 403 Y HA 0.651 5.204 4.550 0.005 0.000 0.342 403 Y C -0.983 174.772 175.900 -0.241 0.000 0.979 403 Y CA -1.438 56.622 58.100 -0.067 0.000 1.161 403 Y CB 0.668 39.088 38.460 -0.067 0.000 1.155 403 Y HN 0.297 nan 8.280 nan 0.000 0.503 404 V N 7.350 126.951 119.914 -0.522 0.000 2.398 404 V HA 0.370 4.493 4.120 0.005 0.000 0.286 404 V C -0.554 174.943 176.094 -0.995 0.000 1.026 404 V CA -0.989 60.779 62.300 -0.886 0.000 0.868 404 V CB 1.353 32.697 31.823 -0.798 0.000 0.982 404 V HN 0.534 nan 8.190 nan 0.000 0.443 405 V N 5.656 124.921 119.914 -1.081 0.000 2.328 405 V HA 0.397 4.520 4.120 0.005 0.000 0.278 405 V C -0.396 175.196 176.094 -0.835 0.000 1.021 405 V CA -0.307 61.492 62.300 -0.836 0.000 0.838 405 V CB 0.885 32.329 31.823 -0.632 0.000 0.999 405 V HN 0.718 nan 8.190 nan 0.000 0.447 406 F N 2.944 122.373 119.950 -0.868 0.000 2.515 406 F HA 0.257 4.787 4.527 0.006 0.000 0.353 406 F C 0.920 176.350 175.800 -0.616 0.000 1.213 406 F CA -0.369 57.060 58.000 -0.952 0.000 1.194 406 F CB 0.354 38.248 39.000 -1.843 0.000 1.488 406 F HN 0.427 nan 8.300 nan 0.000 0.619 407 D N 3.244 123.527 120.400 -0.195 0.000 2.551 407 D HA 0.075 4.718 4.640 0.005 0.000 0.223 407 D C 1.453 177.776 176.300 0.039 0.000 1.144 407 D CA 0.113 54.075 54.000 -0.062 0.000 1.025 407 D CB 0.212 40.996 40.800 -0.027 0.000 1.085 407 D HN 0.456 nan 8.370 nan 0.000 0.506 408 R N 1.599 122.149 120.500 0.084 0.000 2.096 408 R HA -0.182 4.161 4.340 0.005 0.000 0.240 408 R C 2.082 178.498 176.300 0.192 0.000 1.139 408 R CA 1.668 57.909 56.100 0.235 0.000 0.952 408 R CB -0.181 30.276 30.300 0.262 0.000 0.854 408 R HN 0.376 nan 8.270 nan 0.000 0.436 409 A N 1.176 124.078 122.820 0.137 0.000 1.940 409 A HA -0.159 4.164 4.320 0.005 0.000 0.219 409 A C 1.733 179.352 177.584 0.059 0.000 1.176 409 A CA 1.329 53.427 52.037 0.101 0.000 0.631 409 A CB -0.216 18.833 19.000 0.081 0.000 0.814 409 A HN 0.253 nan 8.150 nan 0.000 0.446 410 R N -1.374 119.143 120.500 0.028 0.000 2.507 410 R HA 0.193 4.536 4.340 0.005 0.000 0.298 410 R C 0.007 176.317 176.300 0.018 0.000 0.999 410 R CA 0.169 56.263 56.100 -0.010 0.000 1.082 410 R CB 0.046 30.291 30.300 -0.091 0.000 1.246 410 R HN 0.496 nan 8.270 nan 0.000 0.553 411 K N 2.231 122.676 120.400 0.075 0.000 3.490 411 K HA -0.252 4.071 4.320 0.005 0.000 0.273 411 K C -1.037 175.630 176.600 0.112 0.000 0.916 411 K CA 0.882 57.236 56.287 0.112 0.000 0.718 411 K CB -0.635 31.910 32.500 0.073 0.000 1.477 411 K HN 0.468 nan 8.250 nan 0.000 0.452 412 R N 0.089 120.656 120.500 0.111 0.000 2.734 412 R HA 0.645 4.988 4.340 0.005 0.000 0.271 412 R C -0.909 175.463 176.300 0.121 0.000 1.021 412 R CA -1.178 55.003 56.100 0.135 0.000 0.893 412 R CB 1.123 31.484 30.300 0.101 0.000 1.244 412 R HN 0.087 nan 8.270 nan 0.000 0.464 413 I N 0.988 121.632 120.570 0.123 0.000 2.466 413 I HA 0.466 4.638 4.170 0.005 0.000 0.289 413 I C -0.035 175.984 176.117 -0.162 0.000 1.026 413 I CA -0.970 60.236 61.300 -0.157 0.000 1.078 413 I CB 2.344 40.175 38.000 -0.281 0.000 1.249 413 I HN 0.880 nan 8.210 nan 0.000 0.429 414 G N 5.142 113.591 108.800 -0.586 0.000 2.389 414 G HA2 0.731 4.693 3.960 0.005 0.000 0.328 414 G HA3 0.731 4.693 3.960 0.005 0.000 0.328 414 G C -1.331 173.063 174.900 -0.844 0.000 1.133 414 G CA -0.224 44.285 45.100 -0.986 0.000 0.891 414 G HN 0.316 nan 8.290 nan 0.000 0.485 415 F N 0.410 120.015 119.950 -0.576 0.000 2.540 415 F HA 0.757 5.287 4.527 0.005 0.000 0.317 415 F C 0.393 176.043 175.800 -0.251 0.000 1.104 415 F CA -0.673 57.106 58.000 -0.368 0.000 0.913 415 F CB 2.717 41.532 39.000 -0.308 0.000 1.170 415 F HN 0.718 nan 8.300 nan 0.000 0.450 416 A N 1.428 124.296 122.820 0.081 0.000 2.594 416 A HA 0.716 5.039 4.320 0.005 0.000 0.295 416 A C -1.422 176.380 177.584 0.362 0.000 1.071 416 A CA -0.850 51.285 52.037 0.163 0.000 0.685 416 A CB 1.074 20.019 19.000 -0.090 0.000 1.285 416 A HN 0.464 nan 8.150 nan 0.000 0.405 417 V N 1.786 121.889 119.914 0.316 0.000 2.557 417 V HA 0.193 4.316 4.120 0.005 0.000 0.301 417 V C 1.237 177.407 176.094 0.127 0.000 1.026 417 V CA 0.569 62.943 62.300 0.123 0.000 1.137 417 V CB 1.017 32.844 31.823 0.006 0.000 0.917 417 V HN 0.931 nan 8.190 nan 0.000 0.484 418 S N 4.141 119.843 115.700 0.003 0.000 2.549 418 S HA 0.377 4.850 4.470 0.005 0.000 0.279 418 S C 1.284 175.995 174.600 0.186 0.000 1.321 418 S CA -0.154 58.112 58.200 0.111 0.000 1.054 418 S CB 1.228 64.465 63.200 0.061 0.000 0.899 418 S HN 0.999 nan 8.310 nan 0.000 0.497 419 A N 3.214 126.096 122.820 0.103 0.000 2.172 419 A HA -0.004 4.319 4.320 0.005 0.000 0.216 419 A C 1.714 179.332 177.584 0.057 0.000 1.154 419 A CA 1.102 53.179 52.037 0.067 0.000 0.701 419 A CB -1.032 17.962 19.000 -0.010 0.000 0.789 419 A HN 1.230 nan 8.150 nan 0.000 0.465 420 c N -0.754 117.882 118.600 0.060 0.000 2.863 420 c HA 0.413 4.986 4.570 0.005 0.000 0.284 420 c C 0.642 174.738 174.090 0.011 0.000 1.426 420 c CA -0.508 55.827 56.329 0.010 0.000 1.782 420 c CB -1.909 40.592 42.510 -0.015 0.000 2.554 420 c HN 0.638 nan 8.230 nan 0.000 0.566 421 H N 0.175 119.218 119.070 -0.044 0.000 2.629 421 H HA 0.571 5.130 4.556 0.005 0.000 0.357 421 H C -0.636 174.680 175.328 -0.020 0.000 1.121 421 H CA -0.371 55.629 56.048 -0.081 0.000 1.406 421 H CB 0.829 30.488 29.762 -0.171 0.000 1.456 421 H HN 0.156 nan 8.280 nan 0.000 0.579 422 V N 5.464 125.282 119.914 -0.159 0.000 2.583 422 V HA 0.199 4.322 4.120 0.005 0.000 0.287 422 V C 0.634 176.549 176.094 -0.299 0.000 1.051 422 V CA -0.091 62.040 62.300 -0.281 0.000 1.010 422 V CB 0.449 32.133 31.823 -0.231 0.000 0.988 422 V HN 1.067 nan 8.190 nan 0.000 0.478 423 H N 2.332 121.151 119.070 -0.418 0.000 2.984 423 H HA 0.679 5.238 4.556 0.005 0.000 0.277 423 H C -1.522 173.600 175.328 -0.344 0.000 1.502 423 H CA -0.894 54.936 56.048 -0.364 0.000 1.195 423 H CB 1.767 31.361 29.762 -0.280 0.000 1.866 423 H HN 0.652 nan 8.280 nan 0.000 0.594 424 D N -1.642 118.662 120.400 -0.159 0.000 2.687 424 D HA 0.120 4.763 4.640 0.005 0.000 0.264 424 D C 0.884 177.146 176.300 -0.064 0.000 1.091 424 D CA -0.496 53.392 54.000 -0.187 0.000 1.123 424 D CB 1.111 41.826 40.800 -0.141 0.000 1.407 424 D HN 0.713 nan 8.370 nan 0.000 0.591 425 E N -0.695 119.342 120.200 -0.271 0.000 2.338 425 E HA -0.092 4.261 4.350 0.005 0.000 0.197 425 E C 0.870 177.238 176.600 -0.387 0.000 1.007 425 E CA 0.804 56.977 56.400 -0.378 0.000 0.849 425 E CB -0.468 28.871 29.700 -0.602 0.000 0.774 425 E HN 0.504 nan 8.360 nan 0.000 0.506 426 F N 0.763 120.747 119.950 0.056 0.000 2.446 426 F HA 0.301 4.831 4.527 0.005 0.000 0.292 426 F C 1.336 177.165 175.800 0.049 0.000 1.096 426 F CA -0.148 57.882 58.000 0.051 0.000 1.438 426 F CB 0.455 39.487 39.000 0.053 0.000 1.107 426 F HN -0.232 nan 8.300 nan 0.000 0.546 427 R N -0.891 119.726 120.500 0.196 0.000 2.808 427 R HA 0.565 4.908 4.340 0.005 0.000 0.272 427 R C -0.980 175.370 176.300 0.084 0.000 0.995 427 R CA -0.631 55.547 56.100 0.130 0.000 0.917 427 R CB 2.184 32.564 30.300 0.133 0.000 1.217 427 R HN -0.204 nan 8.270 nan 0.000 0.471 428 T N -0.276 114.309 114.554 0.052 0.000 2.883 428 T HA 0.651 5.004 4.350 0.005 0.000 0.301 428 T C -0.902 173.820 174.700 0.036 0.000 1.158 428 T CA -0.414 61.715 62.100 0.049 0.000 1.007 428 T CB 1.593 70.422 68.868 -0.065 0.000 1.186 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.612 124.406 122.820 -0.043 0.000 2.386 429 A HA 0.804 5.127 4.320 0.005 0.000 0.246 429 A C 0.369 177.871 177.584 -0.136 0.000 1.089 429 A CA 0.168 52.069 52.037 -0.225 0.000 0.790 429 A CB -0.304 18.269 19.000 -0.712 0.000 1.042 429 A HN 1.524 nan 8.150 nan 0.000 0.497 430 A N -0.429 122.417 122.820 0.044 0.000 2.606 430 A HA 0.646 4.969 4.320 0.005 0.000 0.293 430 A C -1.369 176.326 177.584 0.185 0.000 1.082 430 A CA -0.386 51.706 52.037 0.092 0.000 0.685 430 A CB 1.422 20.449 19.000 0.044 0.000 1.284 430 A HN 1.430 nan 8.150 nan 0.000 0.408 431 V N 1.801 121.790 119.914 0.125 0.000 2.462 431 V HA 0.459 4.582 4.120 0.005 0.000 0.288 431 V C -0.608 175.454 176.094 -0.053 0.000 1.020 431 V CA -0.271 62.066 62.300 0.061 0.000 0.857 431 V CB 1.131 33.054 31.823 0.168 0.000 1.013 431 V HN 0.926 nan 8.190 nan 0.000 0.431 432 E N 2.442 122.527 120.200 -0.192 0.000 2.288 432 E HA 0.872 5.225 4.350 0.005 0.000 0.268 432 E C -0.023 176.216 176.600 -0.602 0.000 0.885 432 E CA -0.746 55.487 56.400 -0.278 0.000 0.767 432 E CB 2.996 32.664 29.700 -0.054 0.000 1.220 432 E HN 0.827 nan 8.360 nan 0.000 0.427 433 G N 1.669 109.931 108.800 -0.896 0.000 2.506 433 G HA2 0.461 4.424 3.960 0.005 0.000 0.292 433 G HA3 0.461 4.424 3.960 0.005 0.000 0.292 433 G C -2.988 171.510 174.900 -0.669 0.000 1.425 433 G CA -0.750 43.605 45.100 -1.241 0.000 0.788 433 G HN 0.384 nan 8.290 nan 0.000 0.490 434 P HA 0.807 nan 4.420 nan 0.000 0.287 434 P C -1.631 175.339 177.300 -0.549 0.000 1.292 434 P CA -0.694 62.194 63.100 -0.354 0.000 0.879 434 P CB 1.978 33.764 31.700 0.144 0.000 1.214 435 F N -1.194 118.776 119.950 0.033 0.000 2.563 435 F HA 0.316 4.846 4.527 0.005 0.000 0.316 435 F C 0.154 175.993 175.800 0.065 0.000 1.076 435 F CA -1.106 56.930 58.000 0.060 0.000 0.921 435 F CB 1.987 41.054 39.000 0.111 0.000 1.209 435 F HN -0.090 nan 8.300 nan 0.000 0.462 436 V N 2.165 122.212 119.914 0.221 0.000 2.405 436 V HA 0.336 4.459 4.120 0.005 0.000 0.264 436 V C -0.227 175.937 176.094 0.117 0.000 1.048 436 V CA 0.025 62.408 62.300 0.138 0.000 0.966 436 V CB 0.487 32.366 31.823 0.094 0.000 1.015 436 V HN 0.802 nan 8.190 nan 0.000 0.477 437 T N 6.777 121.391 114.554 0.100 0.000 2.841 437 T HA 0.624 4.977 4.350 0.005 0.000 0.285 437 T C -0.316 174.411 174.700 0.046 0.000 0.991 437 T CA -0.414 61.719 62.100 0.055 0.000 0.966 437 T CB 1.330 70.228 68.868 0.051 0.000 0.962 437 T HN 0.305 nan 8.240 nan 0.000 0.438 438 L N 1.787 123.025 121.223 0.025 0.000 2.387 438 L HA 0.459 4.802 4.340 0.005 0.000 0.266 438 L C 0.302 177.183 176.870 0.018 0.000 1.059 438 L CA -0.948 53.906 54.840 0.024 0.000 0.801 438 L CB 0.546 42.615 42.059 0.016 0.000 1.223 438 L HN 0.674 nan 8.230 nan 0.000 0.456 439 D N 1.356 121.768 120.400 0.020 0.000 2.713 439 D HA -0.233 4.410 4.640 0.005 0.000 0.231 439 D C 1.140 177.453 176.300 0.022 0.000 1.173 439 D CA 0.809 54.819 54.000 0.017 0.000 0.628 439 D CB -0.411 40.394 40.800 0.008 0.000 1.033 439 D HN 0.570 nan 8.370 nan 0.000 0.419 440 M N -0.464 119.155 119.600 0.032 0.000 2.229 440 M HA -0.143 4.339 4.480 0.005 0.000 0.264 440 M C 1.984 178.310 176.300 0.044 0.000 1.063 440 M CA 1.101 56.424 55.300 0.039 0.000 1.114 440 M CB -0.024 32.605 32.600 0.049 0.000 1.387 440 M HN -0.059 nan 8.290 nan 0.000 0.420 441 E N 0.830 121.054 120.200 0.041 0.000 2.160 441 E HA -0.192 4.161 4.350 0.005 0.000 0.195 441 E C 1.354 177.976 176.600 0.037 0.000 0.991 441 E CA 1.137 57.561 56.400 0.040 0.000 0.810 441 E CB -0.524 29.194 29.700 0.030 0.000 0.742 441 E HN 0.550 nan 8.360 nan 0.000 0.466 442 D N -0.077 120.340 120.400 0.028 0.000 2.310 442 D HA -0.083 4.559 4.640 0.005 0.000 0.212 442 D C 1.686 178.008 176.300 0.036 0.000 0.965 442 D CA 0.421 54.434 54.000 0.022 0.000 0.879 442 D CB -0.227 40.578 40.800 0.009 0.000 0.921 442 D HN 0.209 nan 8.370 nan 0.000 0.510 443 c N 0.915 119.544 118.600 0.048 0.000 2.448 443 c HA 0.146 4.719 4.570 0.005 0.000 0.280 443 c C 1.697 175.852 174.090 0.108 0.000 1.398 443 c CA -0.216 56.153 56.329 0.067 0.000 1.774 443 c CB -1.006 41.548 42.510 0.074 0.000 1.888 443 c HN 0.215 nan 8.230 nan 0.000 0.519 444 G N -1.083 107.780 108.800 0.106 0.000 2.483 444 G HA2 0.374 4.337 3.960 0.005 0.000 0.248 444 G HA3 0.374 4.337 3.960 0.005 0.000 0.248 444 G C -0.989 174.017 174.900 0.177 0.000 1.248 444 G CA 0.032 45.218 45.100 0.143 0.000 0.838 444 G HN 0.430 nan 8.290 nan 0.000 0.566 445 Y N 1.926 122.289 120.300 0.106 0.000 2.334 445 Y HA 0.450 5.003 4.550 0.004 0.000 0.328 445 Y C -0.145 175.816 175.900 0.103 0.000 1.130 445 Y CA -1.047 57.124 58.100 0.119 0.000 1.163 445 Y CB 1.297 39.872 38.460 0.192 0.000 1.207 445 Y HN 0.424 nan 8.280 nan 0.000 0.471 446 N N 6.555 124.800 118.700 -0.759 0.000 2.296 446 N HA 0.369 5.112 4.740 0.005 0.000 0.294 446 N C -0.560 174.443 175.510 -0.844 0.000 1.033 446 N CA -0.464 52.254 53.050 -0.553 0.000 0.839 446 N CB 2.157 40.475 38.487 -0.282 0.000 1.395 446 N HN 0.663 nan 8.380 nan 0.000 0.479 447 I N 0.000 120.337 120.570 -0.388 0.000 2.984 447 I HA 0.000 4.173 4.170 0.005 0.000 0.288 447 I CA 0.000 61.218 61.300 -0.138 0.000 1.566 447 I CB 0.000 38.022 38.000 0.037 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494