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 2ak4_1_J DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GXYNVSRLNK REFSLRLESA APSQTSVYFc ASPXGLAGEX DATA SEQUENCE YXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.889 174.900 -0.019 0.000 0.946 3 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 4 V N 1.507 121.424 119.914 0.005 0.000 2.509 4 V HA 0.765 4.886 4.120 0.002 0.000 0.284 4 V C 0.341 176.444 176.094 0.015 0.000 1.047 4 V CA 0.776 63.077 62.300 0.001 0.000 0.952 4 V CB 0.930 32.749 31.823 -0.007 0.000 0.988 4 V HN 1.471 nan 8.190 nan 0.000 0.469 5 T N 3.880 118.439 114.554 0.009 0.000 2.940 5 T HA 0.708 5.059 4.350 0.002 0.000 0.288 5 T C -0.621 174.094 174.700 0.025 0.000 1.033 5 T CA -0.728 61.384 62.100 0.020 0.000 1.033 5 T CB 1.841 70.721 68.868 0.019 0.000 1.079 5 T HN 0.844 nan 8.240 nan 0.000 0.496 6 Q N 0.480 120.300 119.800 0.033 0.000 2.345 6 Q HA 0.603 4.944 4.340 0.002 0.000 0.275 6 Q C -1.148 174.875 176.000 0.038 0.000 1.063 6 Q CA -0.972 54.867 55.803 0.059 0.000 0.819 6 Q CB 2.664 31.440 28.738 0.064 0.000 1.356 6 Q HN 0.992 nan 8.270 nan 0.000 0.418 7 T N -1.166 113.420 114.554 0.054 0.000 2.893 7 T HA 0.714 5.065 4.350 0.002 0.000 0.293 7 T C -2.734 171.969 174.700 0.006 0.000 1.027 7 T CA -1.860 60.251 62.100 0.019 0.000 0.988 7 T CB 2.019 70.900 68.868 0.021 0.000 1.043 7 T HN 0.243 nan 8.240 nan 0.000 0.461 8 P HA 0.408 nan 4.420 nan 0.000 0.293 8 P C 0.359 177.591 177.300 -0.113 0.000 1.304 8 P CA -0.657 62.420 63.100 -0.039 0.000 0.767 8 P CB 1.495 33.183 31.700 -0.020 0.000 1.247 9 K N -1.305 118.999 120.400 -0.159 0.000 2.166 9 K HA 0.134 4.455 4.320 0.002 0.000 0.201 9 K C -0.013 176.116 176.600 -0.784 0.000 1.052 9 K CA 0.909 56.946 56.287 -0.416 0.000 0.969 9 K CB 0.022 32.312 32.500 -0.350 0.000 0.761 9 K HN 0.321 nan 8.250 nan 0.000 0.459 10 F N -0.332 119.425 119.950 -0.322 0.000 2.588 10 F HA 0.429 4.957 4.527 0.001 0.000 0.314 10 F C -0.712 175.023 175.800 -0.108 0.000 1.069 10 F CA -1.008 56.794 58.000 -0.330 0.000 0.931 10 F CB 2.230 40.920 39.000 -0.516 0.000 1.260 10 F HN -0.217 nan 8.300 nan 0.000 0.465 11 Q N 1.228 121.151 119.800 0.203 0.000 2.352 11 Q HA 0.654 4.995 4.340 0.002 0.000 0.270 11 Q C -2.186 173.937 176.000 0.205 0.000 1.006 11 Q CA -0.556 55.342 55.803 0.157 0.000 0.880 11 Q CB 2.382 31.154 28.738 0.057 0.000 1.392 11 Q HN 0.464 nan 8.270 nan 0.000 0.401 12 V N 4.328 124.312 119.914 0.117 0.000 2.459 12 V HA 0.658 4.779 4.120 0.002 0.000 0.295 12 V C -0.394 175.746 176.094 0.076 0.000 1.029 12 V CA -0.644 61.702 62.300 0.075 0.000 0.874 12 V CB 1.446 33.291 31.823 0.038 0.000 0.985 12 V HN 0.772 nan 8.190 nan 0.000 0.438 13 L N 3.302 124.575 121.223 0.084 0.000 2.388 13 L HA 0.601 4.942 4.340 0.002 0.000 0.264 13 L C -0.212 176.711 176.870 0.088 0.000 0.998 13 L CA -0.766 54.117 54.840 0.071 0.000 0.817 13 L CB 2.584 44.672 42.059 0.048 0.000 1.338 13 L HN 0.613 nan 8.230 nan 0.000 0.414 14 K N 0.759 121.204 120.400 0.075 0.000 2.144 14 K HA 0.304 4.625 4.320 0.002 0.000 0.270 14 K C -0.524 176.108 176.600 0.053 0.000 1.005 14 K CA -0.493 55.838 56.287 0.074 0.000 0.932 14 K CB 1.226 33.765 32.500 0.066 0.000 1.021 14 K HN 0.529 nan 8.250 nan 0.000 0.462 15 T N 2.256 116.842 114.554 0.053 0.000 2.866 15 T HA 0.107 4.458 4.350 0.002 0.000 0.293 15 T C 1.044 175.755 174.700 0.019 0.000 1.005 15 T CA 1.262 63.383 62.100 0.035 0.000 1.162 15 T CB 0.276 69.166 68.868 0.036 0.000 0.968 15 T HN 0.915 nan 8.240 nan 0.000 0.530 16 G N 2.896 111.700 108.800 0.006 0.000 2.254 16 G HA2 -0.204 3.757 3.960 0.002 0.000 0.225 16 G HA3 -0.204 3.757 3.960 0.002 0.000 0.225 16 G C 0.139 175.034 174.900 -0.008 0.000 1.003 16 G CA -0.254 44.843 45.100 -0.003 0.000 0.622 16 G HN 0.681 nan 8.290 nan 0.000 0.507 17 Q N 0.779 120.579 119.800 -0.001 0.000 2.417 17 Q HA 0.594 4.935 4.340 0.002 0.000 0.241 17 Q C 0.114 176.101 176.000 -0.021 0.000 1.008 17 Q CA 0.274 56.075 55.803 -0.004 0.000 0.901 17 Q CB 1.003 29.747 28.738 0.010 0.000 1.259 17 Q HN 0.292 nan 8.270 nan 0.000 0.489 18 S N 1.071 116.756 115.700 -0.026 0.000 2.687 18 S HA 0.717 5.188 4.470 0.002 0.000 0.283 18 S C -0.517 174.054 174.600 -0.048 0.000 1.170 18 S CA -0.600 57.573 58.200 -0.044 0.000 1.008 18 S CB 0.960 64.135 63.200 -0.043 0.000 1.026 18 S HN 0.552 nan 8.310 nan 0.000 0.541 19 M N 1.936 121.492 119.600 -0.074 0.000 2.484 19 M HA 0.234 4.715 4.480 0.002 0.000 0.292 19 M C -1.926 174.296 176.300 -0.130 0.000 1.123 19 M CA -0.267 54.981 55.300 -0.087 0.000 0.910 19 M CB 1.926 34.475 32.600 -0.085 0.000 1.782 19 M HN 0.690 nan 8.290 nan 0.000 0.512 20 T N 4.510 118.988 114.554 -0.128 0.000 2.809 20 T HA 0.661 5.012 4.350 0.002 0.000 0.284 20 T C -1.110 173.486 174.700 -0.173 0.000 0.992 20 T CA -0.509 61.492 62.100 -0.165 0.000 0.957 20 T CB 0.686 69.483 68.868 -0.119 0.000 0.942 20 T HN 0.612 nan 8.240 nan 0.000 0.439 21 L N 5.023 126.077 121.223 -0.282 0.000 2.305 21 L HA 0.480 4.821 4.340 0.002 0.000 0.281 21 L C 0.427 177.273 176.870 -0.039 0.000 1.085 21 L CA -0.862 53.839 54.840 -0.232 0.000 0.813 21 L CB 1.142 42.890 42.059 -0.518 0.000 1.157 21 L HN 0.488 nan 8.230 nan 0.000 0.436 22 Q N 2.616 122.474 119.800 0.096 0.000 2.271 22 Q HA 0.340 4.681 4.340 0.002 0.000 0.258 22 Q C -0.880 175.277 176.000 0.261 0.000 0.936 22 Q CA -0.314 55.585 55.803 0.160 0.000 0.909 22 Q CB 2.644 31.429 28.738 0.079 0.000 1.253 22 Q HN 0.665 nan 8.270 nan 0.000 0.440 23 c N 1.835 120.596 118.600 0.267 0.000 2.396 23 c HA 0.894 5.465 4.570 0.002 0.000 0.321 23 c C -0.784 173.359 174.090 0.089 0.000 1.233 23 c CA -0.203 56.201 56.329 0.124 0.000 1.440 23 c CB 0.413 42.878 42.510 -0.075 0.000 2.110 23 c HN 0.886 nan 8.230 nan 0.000 0.473 24 A N 5.461 128.306 122.820 0.042 0.000 2.401 24 A HA 0.870 5.191 4.320 0.002 0.000 0.310 24 A C -1.190 176.394 177.584 0.000 0.000 1.075 24 A CA -0.306 51.750 52.037 0.031 0.000 0.746 24 A CB 1.659 20.677 19.000 0.030 0.000 1.277 24 A HN 0.913 nan 8.150 nan 0.000 0.425 25 Q N 1.618 121.410 119.800 -0.013 0.000 2.263 25 Q HA 0.257 4.598 4.340 0.002 0.000 0.266 25 Q C -1.981 173.980 176.000 -0.064 0.000 1.002 25 Q CA -0.303 55.469 55.803 -0.051 0.000 0.790 25 Q CB 2.144 30.843 28.738 -0.064 0.000 1.272 25 Q HN 0.686 nan 8.270 nan 0.000 0.435 26 D N 4.778 125.132 120.400 -0.077 0.000 2.892 26 D HA 0.328 4.969 4.640 0.002 0.000 0.291 26 D C 0.200 176.448 176.300 -0.087 0.000 1.341 26 D CA 0.058 54.021 54.000 -0.062 0.000 0.844 26 D CB 0.208 40.987 40.800 -0.036 0.000 1.093 26 D HN 0.634 nan 8.370 nan 0.000 0.480 27 M N -0.543 118.961 119.600 -0.161 0.000 2.347 27 M HA 0.156 4.637 4.480 0.002 0.000 0.324 27 M C 0.521 176.780 176.300 -0.068 0.000 1.028 27 M CA -0.168 55.019 55.300 -0.188 0.000 0.988 27 M CB 0.224 32.533 32.600 -0.485 0.000 1.528 27 M HN -0.030 nan 8.290 nan 0.000 0.550 28 N N 1.640 120.321 118.700 -0.032 0.000 2.721 28 N HA -0.175 4.566 4.740 0.002 0.000 0.249 28 N C -0.895 174.700 175.510 0.142 0.000 1.072 28 N CA 0.078 53.151 53.050 0.039 0.000 0.710 28 N CB -0.467 38.041 38.487 0.035 0.000 0.993 28 N HN 0.408 nan 8.380 nan 0.000 0.547 29 H N 0.540 119.597 119.070 -0.021 0.000 2.690 29 H HA 0.170 4.727 4.556 0.001 0.000 0.365 29 H C 1.420 176.712 175.328 -0.061 0.000 1.142 29 H CA -0.156 55.869 56.048 -0.038 0.000 1.417 29 H CB 0.727 30.465 29.762 -0.041 0.000 1.446 29 H HN 0.234 nan 8.280 nan 0.000 0.599 30 N N 0.361 119.076 118.700 0.026 0.000 2.290 30 N HA -0.076 4.665 4.740 0.002 0.000 0.179 30 N C 0.269 175.724 175.510 -0.092 0.000 1.016 30 N CA 0.667 53.694 53.050 -0.038 0.000 0.871 30 N CB 0.206 38.664 38.487 -0.049 0.000 0.987 30 N HN 0.544 nan 8.380 nan 0.000 0.431 31 S N 0.041 115.688 115.700 -0.089 0.000 2.565 31 S HA 0.709 5.180 4.470 0.002 0.000 0.290 31 S C -0.277 174.175 174.600 -0.247 0.000 1.150 31 S CA -0.706 57.369 58.200 -0.208 0.000 1.058 31 S CB 2.173 65.304 63.200 -0.116 0.000 1.032 31 S HN 0.012 nan 8.310 nan 0.000 0.510 32 M N 2.150 121.423 119.600 -0.545 0.000 2.433 32 M HA 0.472 4.953 4.480 0.002 0.000 0.290 32 M C -2.056 173.965 176.300 -0.465 0.000 1.173 32 M CA -0.382 54.694 55.300 -0.374 0.000 0.905 32 M CB 2.474 34.891 32.600 -0.305 0.000 1.692 32 M HN 0.817 nan 8.290 nan 0.000 0.462 33 Y N -0.093 120.253 120.300 0.076 0.000 2.442 33 Y HA 0.467 5.018 4.550 0.001 0.000 0.344 33 Y C -1.410 174.486 175.900 -0.007 0.000 0.976 33 Y CA -0.669 57.496 58.100 0.108 0.000 1.040 33 Y CB 1.522 39.956 38.460 -0.043 0.000 1.228 33 Y HN 0.638 nan 8.280 nan 0.000 0.451 34 W N 3.299 124.718 121.300 0.198 0.000 2.429 34 W HA 0.597 5.258 4.660 0.002 0.000 0.314 34 W C -1.235 175.223 176.519 -0.102 0.000 1.062 34 W CA -0.564 56.826 57.345 0.074 0.000 1.211 34 W CB 1.021 30.456 29.460 -0.040 0.000 1.305 34 W HN 0.427 nan 8.180 nan 0.000 0.476 35 Y N 2.278 122.913 120.300 0.559 0.000 2.524 35 Y HA 0.539 5.090 4.550 0.002 0.000 0.344 35 Y C 0.261 176.360 175.900 0.330 0.000 1.012 35 Y CA -1.498 56.832 58.100 0.384 0.000 1.068 35 Y CB 1.743 40.411 38.460 0.347 0.000 1.249 35 Y HN 0.323 nan 8.280 nan 0.000 0.468 36 R N 1.328 121.996 120.500 0.279 0.000 2.664 36 R HA 0.571 4.912 4.340 0.002 0.000 0.286 36 R C -1.324 175.019 176.300 0.073 0.000 0.967 36 R CA -1.060 55.016 56.100 -0.040 0.000 0.933 36 R CB 1.946 32.061 30.300 -0.308 0.000 1.146 36 R HN 0.714 nan 8.270 nan 0.000 0.468 37 Q N 2.054 121.872 119.800 0.031 0.000 2.322 37 Q HA 0.251 4.592 4.340 0.002 0.000 0.265 37 Q C -1.411 174.594 176.000 0.009 0.000 0.985 37 Q CA -0.666 55.181 55.803 0.074 0.000 0.849 37 Q CB 1.689 30.541 28.738 0.190 0.000 1.274 37 Q HN 0.655 nan 8.270 nan 0.000 0.449 38 D N 5.259 125.671 120.400 0.021 0.000 2.738 38 D HA 0.301 4.942 4.640 0.002 0.000 0.237 38 D C -2.565 173.753 176.300 0.031 0.000 1.123 38 D CA -1.531 52.483 54.000 0.024 0.000 0.856 38 D CB 2.075 42.893 40.800 0.029 0.000 1.552 38 D HN 0.375 nan 8.370 nan 0.000 0.480 39 P HA 0.155 nan 4.420 nan 0.000 0.263 39 P C 0.821 178.139 177.300 0.029 0.000 1.247 39 P CA 0.529 63.650 63.100 0.035 0.000 0.876 39 P CB 0.256 31.985 31.700 0.048 0.000 0.928 40 G N 3.014 111.825 108.800 0.018 0.000 2.253 40 G HA2 -0.287 3.674 3.960 0.002 0.000 0.209 40 G HA3 -0.287 3.674 3.960 0.002 0.000 0.209 40 G C 0.782 175.689 174.900 0.012 0.000 0.997 40 G CA 0.074 45.182 45.100 0.014 0.000 0.640 40 G HN 0.422 nan 8.290 nan 0.000 0.496 41 M N 1.106 120.716 119.600 0.017 0.000 2.509 41 M HA 0.493 4.974 4.480 0.002 0.000 0.250 41 M C 1.748 178.055 176.300 0.012 0.000 1.132 41 M CA 2.062 57.374 55.300 0.021 0.000 1.080 41 M CB 0.127 32.747 32.600 0.034 0.000 1.408 41 M HN 1.652 nan 8.290 nan 0.000 0.484 42 G N 0.448 109.247 108.800 -0.002 0.000 2.562 42 G HA2 -0.254 3.707 3.960 0.002 0.000 0.250 42 G HA3 -0.254 3.707 3.960 0.002 0.000 0.250 42 G C -0.517 174.376 174.900 -0.013 0.000 1.269 42 G CA -0.579 44.504 45.100 -0.029 0.000 0.919 42 G HN 0.270 nan 8.290 nan 0.000 0.574 43 L N 1.071 122.265 121.223 -0.047 0.000 2.257 43 L HA 0.506 4.847 4.340 0.002 0.000 0.290 43 L C 0.895 177.849 176.870 0.141 0.000 1.044 43 L CA -0.377 54.465 54.840 0.004 0.000 0.810 43 L CB 1.070 42.991 42.059 -0.231 0.000 1.193 43 L HN 0.461 nan 8.230 nan 0.000 0.425 44 R N 3.070 123.716 120.500 0.244 0.000 2.387 44 R HA 0.393 4.734 4.340 0.002 0.000 0.314 44 R C -0.736 175.769 176.300 0.342 0.000 0.958 44 R CA -1.093 55.160 56.100 0.255 0.000 0.846 44 R CB 2.171 32.556 30.300 0.142 0.000 1.147 44 R HN 0.337 nan 8.270 nan 0.000 0.447 45 L N 4.642 126.035 121.223 0.284 0.000 2.462 45 L HA 0.001 4.342 4.340 0.002 0.000 0.272 45 L C 0.760 177.642 176.870 0.021 0.000 1.166 45 L CA 0.568 55.406 54.840 -0.003 0.000 0.880 45 L CB 0.385 42.429 42.059 -0.024 0.000 1.142 45 L HN 0.685 nan 8.230 nan 0.000 0.473 46 I N 4.756 125.332 120.570 0.010 0.000 2.364 46 I HA 0.038 4.209 4.170 0.002 0.000 0.241 46 I C 0.119 176.232 176.117 -0.007 0.000 1.082 46 I CA 0.768 62.063 61.300 -0.007 0.000 1.401 46 I CB -0.684 37.260 38.000 -0.094 0.000 1.126 46 I HN 0.504 nan 8.210 nan 0.000 0.429 47 Y N -1.060 119.333 120.300 0.155 0.000 2.609 47 Y HA 0.430 4.981 4.550 0.002 0.000 0.336 47 Y C -0.758 175.404 175.900 0.436 0.000 1.129 47 Y CA -1.123 57.131 58.100 0.257 0.000 1.040 47 Y CB 2.163 40.742 38.460 0.199 0.000 1.310 47 Y HN 0.102 nan 8.280 nan 0.000 0.460 48 Y N -1.097 119.444 120.300 0.403 0.000 2.615 48 Y HA 0.787 5.338 4.550 0.002 0.000 0.341 48 Y C -1.264 174.569 175.900 -0.112 0.000 1.089 48 Y CA -1.235 56.923 58.100 0.097 0.000 1.049 48 Y CB 2.012 40.378 38.460 -0.157 0.000 1.296 48 Y HN 0.386 nan 8.280 nan 0.000 0.470 49 S N 1.017 116.349 115.700 -0.613 0.000 2.659 49 S HA 0.641 5.112 4.470 0.002 0.000 0.312 49 S C 0.362 174.676 174.600 -0.476 0.000 1.114 49 S CA -0.020 57.767 58.200 -0.689 0.000 1.063 49 S CB 1.031 63.575 63.200 -1.093 0.000 0.996 49 S HN 1.155 nan 8.310 nan 0.000 0.478 50 A N 3.718 126.353 122.820 -0.308 0.000 2.014 50 A HA 0.353 4.674 4.320 0.002 0.000 0.218 50 A C 1.027 178.522 177.584 -0.148 0.000 1.163 50 A CA 1.127 53.081 52.037 -0.140 0.000 0.652 50 A CB -0.370 18.604 19.000 -0.043 0.000 0.808 50 A HN 1.431 nan 8.150 nan 0.000 0.449 51 S N -1.999 113.595 115.700 -0.178 0.000 2.636 51 S HA 0.369 4.840 4.470 0.002 0.000 0.268 51 S C -0.855 173.659 174.600 -0.143 0.000 1.159 51 S CA -0.620 57.499 58.200 -0.135 0.000 0.815 51 S CB 0.597 63.746 63.200 -0.085 0.000 1.130 51 S HN 0.286 nan 8.310 nan 0.000 0.471 52 E N 0.050 120.190 120.200 -0.100 0.000 2.383 52 E HA 0.386 4.737 4.350 0.002 0.000 0.257 52 E C 1.207 177.767 176.600 -0.067 0.000 1.079 52 E CA 1.213 57.566 56.400 -0.079 0.000 0.934 52 E CB -0.502 29.168 29.700 -0.050 0.000 0.978 52 E HN 1.265 nan 8.360 nan 0.000 0.462 53 G N 3.621 112.381 108.800 -0.066 0.000 2.436 53 G HA2 -0.210 3.751 3.960 0.002 0.000 0.204 53 G HA3 -0.210 3.751 3.960 0.002 0.000 0.204 53 G C 0.257 175.119 174.900 -0.064 0.000 1.026 53 G CA 0.019 45.088 45.100 -0.052 0.000 0.658 53 G HN 0.567 nan 8.290 nan 0.000 0.499 54 T N 2.483 116.979 114.554 -0.095 0.000 2.767 54 T HA 0.600 4.951 4.350 0.002 0.000 0.288 54 T C 0.279 174.882 174.700 -0.162 0.000 0.963 54 T CA 0.656 62.688 62.100 -0.113 0.000 1.019 54 T CB 1.557 70.353 68.868 -0.120 0.000 0.923 54 T HN 0.969 nan 8.240 nan 0.000 0.468 55 T N 0.724 115.205 114.554 -0.122 0.000 2.887 55 T HA 0.720 5.071 4.350 0.002 0.000 0.288 55 T C -1.377 173.251 174.700 -0.120 0.000 1.021 55 T CA -0.973 61.059 62.100 -0.114 0.000 1.000 55 T CB 1.948 70.819 68.868 0.004 0.000 1.034 55 T HN 0.369 nan 8.240 nan 0.000 0.467 56 D N 1.026 121.299 120.400 -0.212 0.000 2.756 56 D HA 0.313 4.954 4.640 0.002 0.000 0.226 56 D C -0.614 175.687 176.300 0.001 0.000 1.186 56 D CA -0.722 53.156 54.000 -0.203 0.000 0.845 56 D CB 2.520 42.990 40.800 -0.550 0.000 1.610 56 D HN 0.532 nan 8.370 nan 0.000 0.465 57 K N 0.528 120.919 120.400 -0.016 0.000 2.350 57 K HA 0.436 4.757 4.320 0.002 0.000 0.279 57 K C 0.677 177.250 176.600 -0.044 0.000 1.027 57 K CA -0.249 55.860 56.287 -0.296 0.000 0.969 57 K CB 1.094 33.461 32.500 -0.221 0.000 0.954 57 K HN 0.429 nan 8.250 nan 0.000 0.474 58 G N 1.699 110.417 108.800 -0.136 0.000 2.714 58 G HA2 0.007 3.968 3.960 0.002 0.000 0.197 58 G HA3 0.007 3.968 3.960 0.002 0.000 0.197 58 G C 0.330 175.225 174.900 -0.009 0.000 1.449 58 G CA -0.230 44.887 45.100 0.028 0.000 1.065 58 G HN 0.690 nan 8.290 nan 0.000 0.575 59 E N -1.227 118.987 120.200 0.023 0.000 2.107 59 E HA -0.005 4.346 4.350 0.002 0.000 0.191 59 E C 0.963 177.581 176.600 0.031 0.000 0.982 59 E CA 1.089 57.510 56.400 0.034 0.000 0.809 59 E CB 0.080 29.815 29.700 0.059 0.000 0.756 59 E HN 0.248 nan 8.360 nan 0.000 0.459 60 V N -1.337 118.599 119.914 0.035 0.000 2.468 60 V HA 0.238 4.359 4.120 0.002 0.000 0.256 60 V C -2.289 173.874 176.094 0.114 0.000 0.998 60 V CA -1.206 61.144 62.300 0.082 0.000 1.114 60 V CB 0.751 32.648 31.823 0.125 0.000 1.378 60 V HN -0.020 nan 8.190 nan 0.000 0.573 61 P HA -0.018 nan 4.420 nan 0.000 0.231 61 P C 0.472 177.948 177.300 0.292 0.000 1.168 61 P CA 0.394 63.493 63.100 -0.003 0.000 0.779 61 P CB 0.102 31.567 31.700 -0.391 0.000 0.844 62 N N 1.172 119.989 118.700 0.194 0.000 2.365 62 N HA 0.179 4.920 4.740 0.002 0.000 0.265 62 N C 0.921 176.446 175.510 0.025 0.000 1.288 62 N CA 1.196 54.319 53.050 0.122 0.000 0.869 62 N CB -0.045 38.486 38.487 0.074 0.000 1.071 62 N HN 0.152 nan 8.380 nan 0.000 0.480 66 N N 0.480 119.183 118.700 0.005 0.000 2.328 66 N HA 0.854 5.595 4.740 0.002 0.000 0.299 66 N C -1.645 173.626 175.510 -0.399 0.000 1.179 66 N CA -1.000 51.910 53.050 -0.232 0.000 0.793 66 N CB 2.743 41.142 38.487 -0.146 0.000 1.366 66 N HN 0.401 nan 8.380 nan 0.000 0.493 67 V N -1.923 117.670 119.914 -0.535 0.000 3.040 67 V HA 0.859 4.980 4.120 0.002 0.000 0.312 67 V C -0.655 175.340 176.094 -0.166 0.000 1.115 67 V CA -0.762 61.296 62.300 -0.404 0.000 0.998 67 V CB 1.648 33.216 31.823 -0.425 0.000 1.042 67 V HN 0.613 nan 8.190 nan 0.000 0.433 68 S N 1.721 117.399 115.700 -0.036 0.000 2.619 68 S HA 0.707 5.178 4.470 0.002 0.000 0.280 68 S C -0.828 173.915 174.600 0.238 0.000 1.150 68 S CA -0.699 57.537 58.200 0.061 0.000 0.978 68 S CB 1.607 64.807 63.200 0.000 0.000 1.041 68 S HN 1.087 nan 8.310 nan 0.000 0.485 69 R N 3.977 124.597 120.500 0.200 0.000 2.332 69 R HA 0.636 4.977 4.340 0.002 0.000 0.306 69 R C 0.842 177.176 176.300 0.057 0.000 1.117 69 R CA 0.047 56.242 56.100 0.158 0.000 1.108 69 R CB 0.081 30.373 30.300 -0.013 0.000 1.126 69 R HN 0.672 nan 8.270 nan 0.000 0.548 70 L N 1.842 123.103 121.223 0.063 0.000 2.270 70 L HA 0.234 4.575 4.340 0.002 0.000 0.210 70 L C 0.510 177.389 176.870 0.015 0.000 1.104 70 L CA 1.682 56.540 54.840 0.030 0.000 0.804 70 L CB -1.439 nan 42.059 nan 0.000 0.937 70 L HN 0.844 nan 8.230 nan 0.000 0.450 71 N N -4.099 114.611 118.700 0.017 0.000 3.204 71 N HA 0.274 5.015 4.740 0.002 0.000 0.285 71 N C 0.226 175.730 175.510 -0.009 0.000 1.536 71 N CA -0.418 52.633 53.050 0.002 0.000 0.832 71 N CB 0.467 38.959 38.487 0.008 0.000 1.645 71 N HN 0.039 nan 8.380 nan 0.000 0.586 72 K N -0.363 120.028 120.400 -0.015 0.000 2.148 72 K HA 0.059 4.380 4.320 0.002 0.000 0.204 72 K C 1.563 178.152 176.600 -0.018 0.000 1.050 72 K CA 1.076 57.349 56.287 -0.024 0.000 0.942 72 K CB -0.069 32.421 32.500 -0.017 0.000 0.724 72 K HN 0.358 nan 8.250 nan 0.000 0.446 73 R N 0.810 121.308 120.500 -0.002 0.000 2.093 73 R HA 0.007 4.348 4.340 0.002 0.000 0.224 73 R C 0.162 176.480 176.300 0.031 0.000 1.101 73 R CA 0.874 56.977 56.100 0.005 0.000 0.979 73 R CB 0.277 30.581 30.300 0.007 0.000 0.877 73 R HN 0.217 nan 8.270 nan 0.000 0.441 74 E N -0.231 120.004 120.200 0.059 0.000 2.199 74 E HA 0.249 4.600 4.350 0.002 0.000 0.269 74 E C -1.579 175.157 176.600 0.226 0.000 0.899 74 E CA -0.576 55.893 56.400 0.115 0.000 0.772 74 E CB 1.983 31.737 29.700 0.090 0.000 1.155 74 E HN -0.116 nan 8.360 nan 0.000 0.408 75 F N 1.837 121.825 119.950 0.064 0.000 2.659 75 F HA 0.324 4.852 4.527 0.002 0.000 0.342 75 F C -1.032 174.963 175.800 0.325 0.000 1.168 75 F CA -1.000 57.076 58.000 0.127 0.000 1.003 75 F CB 1.286 40.318 39.000 0.054 0.000 1.267 75 F HN 0.218 nan 8.300 nan 0.000 0.463 76 S N 5.911 121.679 115.700 0.113 0.000 2.508 76 S HA 0.638 5.109 4.470 0.002 0.000 0.284 76 S C -1.014 173.377 174.600 -0.350 0.000 1.192 76 S CA -0.498 57.680 58.200 -0.037 0.000 1.070 76 S CB 1.505 64.683 63.200 -0.037 0.000 1.004 76 S HN 0.599 nan 8.310 nan 0.000 0.493 77 L N 4.181 125.054 121.223 -0.583 0.000 2.305 77 L HA 0.635 4.976 4.340 0.002 0.000 0.284 77 L C -0.317 176.236 176.870 -0.529 0.000 1.013 77 L CA -0.406 53.917 54.840 -0.861 0.000 0.819 77 L CB 1.039 42.032 42.059 -1.778 0.000 1.227 77 L HN 0.675 nan 8.230 nan 0.000 0.417 78 R N 4.417 124.715 120.500 -0.336 0.000 2.514 78 R HA 0.706 5.047 4.340 0.002 0.000 0.301 78 R C -1.717 174.506 176.300 -0.130 0.000 0.962 78 R CA -0.648 55.323 56.100 -0.216 0.000 0.882 78 R CB 1.171 31.375 30.300 -0.160 0.000 1.143 78 R HN 0.621 nan 8.270 nan 0.000 0.452 79 L N 4.431 125.571 121.223 -0.138 0.000 2.264 79 L HA 0.288 4.629 4.340 0.002 0.000 0.287 79 L C 1.081 177.881 176.870 -0.116 0.000 1.039 79 L CA 0.022 54.779 54.840 -0.138 0.000 0.829 79 L CB 1.528 43.499 42.059 -0.146 0.000 1.211 79 L HN 0.779 nan 8.230 nan 0.000 0.427 80 E N 0.596 120.732 120.200 -0.107 0.000 2.046 80 E HA -0.025 4.326 4.350 0.002 0.000 0.190 80 E C 0.302 176.862 176.600 -0.067 0.000 0.982 80 E CA 0.705 57.059 56.400 -0.078 0.000 0.800 80 E CB 0.384 30.046 29.700 -0.064 0.000 0.756 80 E HN 0.418 nan 8.360 nan 0.000 0.449 81 S N 0.045 115.698 115.700 -0.078 0.000 2.653 81 S HA 0.509 4.980 4.470 0.002 0.000 0.272 81 S C -0.742 173.816 174.600 -0.070 0.000 1.221 81 S CA -0.462 57.703 58.200 -0.059 0.000 1.149 81 S CB 0.602 63.774 63.200 -0.046 0.000 1.029 81 S HN 0.218 nan 8.310 nan 0.000 0.481 82 A N 3.711 126.499 122.820 -0.053 0.000 2.520 82 A HA 0.652 4.973 4.320 0.002 0.000 0.245 82 A C 0.544 178.117 177.584 -0.017 0.000 1.072 82 A CA 0.130 52.142 52.037 -0.041 0.000 0.761 82 A CB -0.037 18.955 19.000 -0.013 0.000 1.004 82 A HN 1.185 nan 8.150 nan 0.000 0.499 83 A N 4.085 126.896 122.820 -0.016 0.000 2.374 83 A HA 0.766 5.087 4.320 0.002 0.000 0.317 83 A C -1.866 175.746 177.584 0.047 0.000 1.094 83 A CA -1.805 50.238 52.037 0.010 0.000 0.765 83 A CB 1.007 20.002 19.000 -0.008 0.000 1.268 83 A HN 0.485 nan 8.150 nan 0.000 0.438 84 P HA -0.211 nan 4.420 nan 0.000 0.217 84 P C 1.560 178.922 177.300 0.103 0.000 1.148 84 P CA 2.223 65.381 63.100 0.096 0.000 0.834 84 P CB 0.136 31.891 31.700 0.092 0.000 0.783 85 S N -1.397 114.353 115.700 0.083 0.000 2.507 85 S HA -0.142 4.329 4.470 0.002 0.000 0.235 85 S C 1.693 176.366 174.600 0.122 0.000 0.988 85 S CA 0.734 58.988 58.200 0.091 0.000 0.944 85 S CB -0.939 62.303 63.200 0.070 0.000 0.762 85 S HN 0.278 nan 8.310 nan 0.000 0.526 86 Q N 0.908 120.790 119.800 0.136 0.000 2.360 86 Q HA 0.126 4.467 4.340 0.002 0.000 0.202 86 Q C -0.234 175.938 176.000 0.286 0.000 0.915 86 Q CA 0.116 56.060 55.803 0.235 0.000 0.943 86 Q CB 0.061 28.896 28.738 0.162 0.000 1.064 86 Q HN 0.442 nan 8.270 nan 0.000 0.511 87 T N 1.116 115.790 114.554 0.200 0.000 2.792 87 T HA 0.148 4.499 4.350 0.002 0.000 0.286 87 T C -0.098 174.684 174.700 0.137 0.000 0.970 87 T CA 0.349 62.563 62.100 0.190 0.000 1.187 87 T CB 0.381 69.349 68.868 0.167 0.000 0.915 87 T HN 0.058 nan 8.240 nan 0.000 0.529 88 S N 2.236 118.003 115.700 0.112 0.000 2.683 88 S HA 0.536 5.007 4.470 0.002 0.000 0.269 88 S C -1.547 172.974 174.600 -0.132 0.000 1.165 88 S CA -0.796 57.350 58.200 -0.090 0.000 0.840 88 S CB 0.949 63.931 63.200 -0.362 0.000 1.169 88 S HN 0.393 nan 8.310 nan 0.000 0.490 89 V N 2.613 122.386 119.914 -0.236 0.000 2.417 89 V HA 0.539 4.660 4.120 0.002 0.000 0.291 89 V C -1.426 174.456 176.094 -0.354 0.000 1.024 89 V CA -0.384 61.775 62.300 -0.235 0.000 0.861 89 V CB 0.793 32.523 31.823 -0.155 0.000 0.985 89 V HN 0.763 nan 8.190 nan 0.000 0.436 90 Y N 4.122 124.304 120.300 -0.197 0.000 2.341 90 Y HA 0.683 5.234 4.550 0.001 0.000 0.337 90 Y C -0.430 175.432 175.900 -0.063 0.000 1.014 90 Y CA -0.638 57.472 58.100 0.017 0.000 1.111 90 Y CB 1.677 40.169 38.460 0.054 0.000 1.194 90 Y HN 0.510 nan 8.280 nan 0.000 0.462 91 F N 1.921 122.195 119.950 0.541 0.000 2.518 91 F HA 0.432 4.960 4.527 0.001 0.000 0.323 91 F C -0.255 175.711 175.800 0.276 0.000 1.129 91 F CA -0.992 57.246 58.000 0.396 0.000 0.920 91 F CB 1.189 40.408 39.000 0.364 0.000 1.160 91 F HN 0.442 nan 8.300 nan 0.000 0.440 92 c N 3.501 122.101 118.600 -0.001 0.000 2.401 92 c HA 0.920 5.491 4.570 0.002 0.000 0.365 92 c C -0.047 173.996 174.090 -0.078 0.000 1.250 92 c CA -0.125 55.914 56.329 -0.482 0.000 2.131 92 c CB -0.627 41.330 42.510 -0.922 0.000 2.445 92 c HN 0.912 nan 8.230 nan 0.000 0.550 93 A N 3.497 126.262 122.820 -0.091 0.000 2.475 93 A HA 0.777 5.098 4.320 0.002 0.000 0.301 93 A C -0.476 177.083 177.584 -0.041 0.000 1.059 93 A CA -0.245 51.621 52.037 -0.285 0.000 0.710 93 A CB 1.621 20.360 19.000 -0.434 0.000 1.288 93 A HN 1.037 nan 8.150 nan 0.000 0.408 94 S N 2.960 118.609 115.700 -0.084 0.000 2.440 94 S HA 0.481 4.952 4.470 0.002 0.000 0.142 94 S C -2.788 171.801 174.600 -0.019 0.000 1.578 94 S CA -0.969 57.288 58.200 0.095 0.000 1.260 94 S CB 0.502 63.782 63.200 0.133 0.000 1.407 94 S HN 0.578 nan 8.310 nan 0.000 0.392 98 L N 0.854 122.061 121.223 -0.026 0.000 2.567 98 L HA 0.315 4.656 4.340 0.002 0.000 0.225 98 L C 2.665 179.643 176.870 0.180 0.000 1.119 98 L CA 1.067 55.942 54.840 0.059 0.000 0.871 98 L CB 0.151 42.222 42.059 0.020 0.000 1.036 98 L HN 0.661 nan 8.230 nan 0.000 0.459 99 A N -0.304 122.713 122.820 0.329 0.000 1.843 99 A HA 0.325 4.646 4.320 0.002 0.000 0.213 99 A C 2.019 179.763 177.584 0.266 0.000 1.239 99 A CA 1.356 53.581 52.037 0.313 0.000 0.606 99 A CB -0.806 18.382 19.000 0.314 0.000 0.903 99 A HN 0.394 nan 8.150 nan 0.000 0.455 100 G N -0.068 108.879 108.800 0.245 0.000 4.039 100 G HA2 -0.353 3.608 3.960 0.002 0.000 0.220 100 G HA3 -0.353 3.608 3.960 0.002 0.000 0.220 100 G C 0.543 175.401 174.900 -0.070 0.000 1.391 100 G CA 0.729 45.891 45.100 0.103 0.000 0.920 100 G HN 1.000 nan 8.290 nan 0.000 0.599 106 Q N 1.883 121.500 119.800 -0.305 0.000 2.349 106 Q HA 0.264 4.605 4.340 0.002 0.000 0.254 106 Q C -0.980 174.939 176.000 -0.135 0.000 0.980 106 Q CA 0.337 56.016 55.803 -0.207 0.000 0.924 106 Q CB 0.415 29.121 28.738 -0.054 0.000 1.209 106 Q HN 0.681 nan 8.270 nan 0.000 0.445 107 Y N 2.764 123.113 120.300 0.082 0.000 2.500 107 Y HA 0.229 4.780 4.550 0.002 0.000 0.270 107 Y C -0.238 175.519 175.900 -0.238 0.000 1.134 107 Y CA -0.472 57.598 58.100 -0.050 0.000 1.293 107 Y CB 0.688 39.097 38.460 -0.085 0.000 1.063 107 Y HN 0.438 nan 8.280 nan 0.000 0.534 108 F N 0.031 120.063 119.950 0.136 0.000 2.480 108 F HA 0.552 5.080 4.527 0.001 0.000 0.329 108 F C 0.893 176.762 175.800 0.115 0.000 1.091 108 F CA -1.356 56.711 58.000 0.112 0.000 0.972 108 F CB 1.000 40.016 39.000 0.026 0.000 1.150 108 F HN -0.176 nan 8.300 nan 0.000 0.467 109 G N 1.812 110.793 108.800 0.302 0.000 2.651 109 G HA2 0.311 4.272 3.960 0.002 0.000 0.260 109 G HA3 0.311 4.272 3.960 0.002 0.000 0.260 109 G C -2.086 172.988 174.900 0.289 0.000 1.216 109 G CA -1.110 44.115 45.100 0.208 0.000 0.913 109 G HN 0.463 nan 8.290 nan 0.000 0.535 110 P HA 0.163 nan 4.420 nan 0.000 0.237 110 P C 0.835 178.140 177.300 0.008 0.000 1.178 110 P CA 1.113 64.281 63.100 0.112 0.000 0.766 110 P CB 0.114 31.824 31.700 0.017 0.000 0.876 111 G N -0.329 108.385 108.800 -0.143 0.000 2.721 111 G HA2 0.007 3.968 3.960 0.002 0.000 0.686 111 G HA3 0.007 3.968 3.960 0.002 0.000 0.686 111 G C -0.435 174.202 174.900 -0.438 0.000 1.236 111 G CA -0.416 44.289 45.100 -0.658 0.000 0.786 111 G HN 0.381 nan 8.290 nan 0.000 0.616 112 T N -0.072 114.265 114.554 -0.361 0.000 2.824 112 T HA 0.707 5.058 4.350 0.002 0.000 0.282 112 T C 0.198 174.713 174.700 -0.309 0.000 0.993 112 T CA -0.721 61.181 62.100 -0.331 0.000 0.967 112 T CB 1.391 70.170 68.868 -0.150 0.000 0.960 112 T HN 0.717 nan 8.240 nan 0.000 0.441 113 R N 3.248 123.437 120.500 -0.518 0.000 2.202 113 R HA 0.435 4.776 4.340 0.002 0.000 0.334 113 R C -0.719 175.512 176.300 -0.115 0.000 1.036 113 R CA -0.583 55.296 56.100 -0.369 0.000 0.878 113 R CB 1.015 30.941 30.300 -0.624 0.000 1.067 113 R HN 0.680 nan 8.270 nan 0.000 0.457 114 L N 2.419 123.720 121.223 0.130 0.000 2.333 114 L HA 0.437 4.778 4.340 0.002 0.000 0.280 114 L C -0.866 176.169 176.870 0.275 0.000 1.004 114 L CA -0.193 54.787 54.840 0.233 0.000 0.820 114 L CB 2.173 44.359 42.059 0.212 0.000 1.247 114 L HN 0.436 nan 8.230 nan 0.000 0.416 115 T N 4.309 119.014 114.554 0.252 0.000 2.786 115 T HA 0.464 4.815 4.350 0.002 0.000 0.283 115 T C -0.612 174.164 174.700 0.127 0.000 0.992 115 T CA -0.366 61.816 62.100 0.137 0.000 0.954 115 T CB 1.560 70.383 68.868 -0.075 0.000 0.934 115 T HN 0.309 nan 8.240 nan 0.000 0.440 116 V N 3.666 123.669 119.914 0.148 0.000 2.350 116 V HA 0.549 4.670 4.120 0.002 0.000 0.276 116 V C 0.595 176.796 176.094 0.177 0.000 1.028 116 V CA -0.499 61.883 62.300 0.138 0.000 0.860 116 V CB 1.291 33.179 31.823 0.110 0.000 0.990 116 V HN 0.948 nan 8.190 nan 0.000 0.453 117 T N 2.363 117.035 114.554 0.196 0.000 2.949 117 T HA 0.371 4.722 4.350 0.002 0.000 0.287 117 T C 0.818 175.602 174.700 0.139 0.000 1.034 117 T CA -0.342 61.896 62.100 0.230 0.000 1.018 117 T CB 2.029 71.126 68.868 0.383 0.000 1.135 117 T HN 0.760 nan 8.240 nan 0.000 0.532 118 E N 0.743 121.005 120.200 0.102 0.000 2.216 118 E HA 0.096 4.447 4.350 0.002 0.000 0.192 118 E C -0.130 176.505 176.600 0.059 0.000 0.988 118 E CA 0.747 57.185 56.400 0.064 0.000 0.834 118 E CB 0.308 30.032 29.700 0.041 0.000 0.772 118 E HN 0.527 nan 8.360 nan 0.000 0.479 119 D N -1.530 118.914 120.400 0.073 0.000 2.947 119 D HA 0.121 4.762 4.640 0.002 0.000 0.224 119 D C 0.414 176.783 176.300 0.115 0.000 1.230 119 D CA -0.364 53.678 54.000 0.069 0.000 0.871 119 D CB 1.358 42.181 40.800 0.039 0.000 1.671 119 D HN -0.020 nan 8.370 nan 0.000 0.507 120 L N 2.736 124.039 121.223 0.133 0.000 2.376 120 L HA -0.072 4.269 4.340 0.002 0.000 0.219 120 L C 2.176 179.213 176.870 0.279 0.000 1.133 120 L CA 0.734 55.700 54.840 0.210 0.000 0.816 120 L CB -0.136 42.061 42.059 0.229 0.000 0.933 120 L HN 0.361 nan 8.230 nan 0.000 0.449 121 K N -0.817 119.689 120.400 0.178 0.000 2.525 121 K HA -0.062 4.259 4.320 0.002 0.000 0.192 121 K C 1.084 177.725 176.600 0.069 0.000 1.029 121 K CA 0.860 57.236 56.287 0.148 0.000 1.029 121 K CB -0.347 32.138 32.500 -0.025 0.000 0.814 121 K HN 0.313 nan 8.250 nan 0.000 0.503 122 N N 0.862 119.634 118.700 0.119 0.000 2.459 122 N HA -0.031 4.710 4.740 0.002 0.000 0.181 122 N C -0.496 175.192 175.510 0.297 0.000 1.046 122 N CA 0.149 53.282 53.050 0.139 0.000 0.904 122 N CB 0.271 38.713 38.487 -0.075 0.000 0.964 122 N HN -0.044 nan 8.380 nan 0.000 0.444 123 V N 1.627 121.687 119.914 0.243 0.000 2.508 123 V HA 0.152 4.273 4.120 0.002 0.000 0.281 123 V C -0.508 175.582 176.094 -0.005 0.000 1.041 123 V CA 0.292 62.785 62.300 0.322 0.000 1.016 123 V CB -0.081 31.887 31.823 0.243 0.000 0.984 123 V HN 0.038 nan 8.190 nan 0.000 0.478 124 F N 5.948 126.039 119.950 0.234 0.000 2.569 124 F HA 0.550 5.078 4.527 0.002 0.000 0.312 124 F C -2.285 173.324 175.800 -0.318 0.000 1.109 124 F CA -2.147 55.868 58.000 0.025 0.000 0.919 124 F CB 2.812 41.847 39.000 0.059 0.000 1.211 124 F HN 0.317 nan 8.300 nan 0.000 0.446 125 P HA 0.237 nan 4.420 nan 0.000 0.276 125 P C -2.804 174.263 177.300 -0.388 0.000 1.252 125 P CA -1.754 60.797 63.100 -0.916 0.000 0.802 125 P CB 0.463 31.876 31.700 -0.478 0.000 1.035 126 P HA 0.229 nan 4.420 nan 0.000 0.278 126 P C -0.387 176.889 177.300 -0.040 0.000 1.238 126 P CA 0.019 63.091 63.100 -0.047 0.000 0.794 126 P CB 0.815 32.439 31.700 -0.128 0.000 0.955 127 E N 0.634 120.854 120.200 0.034 0.000 2.249 127 E HA 0.378 4.729 4.350 0.002 0.000 0.280 127 E C -0.691 175.929 176.600 0.033 0.000 1.016 127 E CA -0.828 55.584 56.400 0.020 0.000 0.830 127 E CB 1.220 30.937 29.700 0.030 0.000 1.081 127 E HN 0.181 nan 8.360 nan 0.000 0.395 128 V N 2.067 121.981 119.914 0.001 0.000 2.487 128 V HA 0.664 4.785 4.120 0.002 0.000 0.298 128 V C -0.460 175.627 176.094 -0.013 0.000 1.028 128 V CA -0.641 61.655 62.300 -0.007 0.000 0.860 128 V CB 1.548 33.335 31.823 -0.060 0.000 0.991 128 V HN 0.766 nan 8.190 nan 0.000 0.427 129 A N 4.219 127.048 122.820 0.014 0.000 2.435 129 A HA 0.926 5.247 4.320 0.002 0.000 0.304 129 A C -1.174 176.382 177.584 -0.047 0.000 1.064 129 A CA -0.608 51.388 52.037 -0.067 0.000 0.727 129 A CB 2.078 21.002 19.000 -0.127 0.000 1.284 129 A HN 0.638 nan 8.150 nan 0.000 0.415 130 V N 1.729 121.556 119.914 -0.146 0.000 2.459 130 V HA 0.512 4.633 4.120 0.002 0.000 0.295 130 V C -1.207 174.784 176.094 -0.172 0.000 1.029 130 V CA -0.235 62.066 62.300 0.001 0.000 0.874 130 V CB 1.050 32.928 31.823 0.092 0.000 0.985 130 V HN 0.685 nan 8.190 nan 0.000 0.438 131 F N 2.308 122.301 119.950 0.071 0.000 2.411 131 F HA 0.466 4.994 4.527 0.001 0.000 0.352 131 F C 0.795 176.563 175.800 -0.053 0.000 1.123 131 F CA -0.628 57.387 58.000 0.024 0.000 1.044 131 F CB 1.159 40.167 39.000 0.014 0.000 1.135 131 F HN 0.474 nan 8.300 nan 0.000 0.461 132 E N 4.098 124.333 120.200 0.058 0.000 2.366 132 E HA 0.221 4.572 4.350 0.002 0.000 0.266 132 E C -2.203 174.259 176.600 -0.230 0.000 1.051 132 E CA -1.802 54.508 56.400 -0.150 0.000 0.884 132 E CB 0.292 30.034 29.700 0.070 0.000 1.006 132 E HN 0.266 nan 8.360 nan 0.000 0.417 133 P HA -0.057 nan 4.420 nan 0.000 0.267 133 P C -0.614 176.576 177.300 -0.182 0.000 1.200 133 P CA -0.066 62.789 63.100 -0.409 0.000 0.772 133 P CB 0.518 31.811 31.700 -0.679 0.000 0.855 134 S N 0.097 115.736 115.700 -0.101 0.000 2.576 134 S HA 0.297 4.768 4.470 0.002 0.000 0.276 134 S C 1.483 176.081 174.600 -0.003 0.000 1.339 134 S CA 0.101 58.284 58.200 -0.028 0.000 1.039 134 S CB 0.487 63.673 63.200 -0.024 0.000 0.902 134 S HN 0.518 nan 8.310 nan 0.000 0.516 135 E N 1.706 121.928 120.200 0.037 0.000 2.268 135 E HA 0.077 4.428 4.350 0.002 0.000 0.195 135 E C 2.148 178.777 176.600 0.048 0.000 0.995 135 E CA 1.358 57.795 56.400 0.062 0.000 0.836 135 E CB -1.105 28.637 29.700 0.071 0.000 0.763 135 E HN 1.020 nan 8.360 nan 0.000 0.491 136 A N 0.609 123.445 122.820 0.027 0.000 1.897 136 A HA -0.125 4.196 4.320 0.002 0.000 0.215 136 A C 2.217 179.826 177.584 0.042 0.000 1.181 136 A CA 1.689 53.738 52.037 0.021 0.000 0.620 136 A CB -0.201 18.791 19.000 -0.014 0.000 0.821 136 A HN 0.557 nan 8.150 nan 0.000 0.443 137 E N -0.038 120.175 120.200 0.022 0.000 2.051 137 E HA -0.184 4.167 4.350 0.002 0.000 0.192 137 E C 1.907 178.541 176.600 0.056 0.000 0.991 137 E CA 1.366 57.787 56.400 0.035 0.000 0.799 137 E CB -0.240 29.448 29.700 -0.020 0.000 0.748 137 E HN 0.631 nan 8.360 nan 0.000 0.449 138 I N 1.348 121.942 120.570 0.041 0.000 2.151 138 I HA -0.328 3.843 4.170 0.002 0.000 0.243 138 I C 2.692 178.853 176.117 0.073 0.000 1.080 138 I CA 1.741 63.079 61.300 0.063 0.000 1.339 138 I CB -0.311 37.746 38.000 0.096 0.000 1.039 138 I HN 0.198 nan 8.210 nan 0.000 0.409 139 S N -1.080 114.670 115.700 0.083 0.000 2.428 139 S HA -0.221 4.250 4.470 0.002 0.000 0.230 139 S C 1.897 176.557 174.600 0.100 0.000 1.014 139 S CA 1.063 59.313 58.200 0.082 0.000 0.957 139 S CB -0.515 62.733 63.200 0.079 0.000 0.784 139 S HN 0.533 nan 8.310 nan 0.000 0.499 140 H N 1.938 121.014 119.070 0.009 0.000 2.465 140 H HA 0.140 4.697 4.556 0.002 0.000 0.289 140 H C 1.948 177.277 175.328 0.001 0.000 1.022 140 H CA 1.825 57.875 56.048 0.003 0.000 1.340 140 H CB 0.150 29.911 29.762 -0.002 0.000 1.437 140 H HN 0.612 nan 8.280 nan 0.000 0.539 141 T N -3.723 110.831 114.554 -0.000 0.000 3.016 141 T HA 0.098 4.449 4.350 0.002 0.000 0.271 141 T C 0.414 175.100 174.700 -0.022 0.000 0.968 141 T CA 0.020 62.091 62.100 -0.049 0.000 0.891 141 T CB 0.463 69.332 68.868 0.002 0.000 1.149 141 T HN 0.163 nan 8.240 nan 0.000 0.524 142 Q N 0.505 120.309 119.800 0.007 0.000 2.439 142 Q HA -0.134 4.207 4.340 0.002 0.000 0.247 142 Q C -0.449 175.569 176.000 0.030 0.000 0.899 142 Q CA 1.190 57.008 55.803 0.025 0.000 1.201 142 Q CB -1.563 27.184 28.738 0.016 0.000 1.608 142 Q HN 0.580 nan 8.270 nan 0.000 0.563 143 K N -0.433 119.976 120.400 0.014 0.000 2.281 143 K HA 0.841 5.162 4.320 0.002 0.000 0.242 143 K C -0.470 176.114 176.600 -0.028 0.000 0.971 143 K CA -0.289 55.996 56.287 -0.003 0.000 0.834 143 K CB 2.270 34.753 32.500 -0.028 0.000 1.181 143 K HN 0.057 nan 8.250 nan 0.000 0.435 144 A N 1.219 123.998 122.820 -0.068 0.000 2.357 144 A HA 0.505 4.826 4.320 0.002 0.000 0.295 144 A C -0.818 176.601 177.584 -0.275 0.000 1.121 144 A CA -0.591 51.333 52.037 -0.188 0.000 0.742 144 A CB 0.797 19.676 19.000 -0.203 0.000 1.181 144 A HN 0.499 nan 8.150 nan 0.000 0.454 145 T N 3.409 117.789 114.554 -0.290 0.000 2.758 145 T HA 0.521 4.872 4.350 0.002 0.000 0.285 145 T C -0.310 174.177 174.700 -0.354 0.000 0.981 145 T CA -0.097 61.831 62.100 -0.287 0.000 0.965 145 T CB 0.402 69.159 68.868 -0.184 0.000 0.927 145 T HN 0.391 nan 8.240 nan 0.000 0.448 146 L N 3.630 124.605 121.223 -0.412 0.000 2.307 146 L HA 0.551 4.892 4.340 0.002 0.000 0.282 146 L C -0.145 176.678 176.870 -0.078 0.000 1.051 146 L CA -0.509 54.140 54.840 -0.318 0.000 0.804 146 L CB 1.383 43.188 42.059 -0.423 0.000 1.197 146 L HN 0.369 nan 8.230 nan 0.000 0.431 147 V N 2.000 121.991 119.914 0.128 0.000 2.417 147 V HA 0.349 4.470 4.120 0.002 0.000 0.291 147 V C -0.359 176.005 176.094 0.449 0.000 1.024 147 V CA -0.671 61.781 62.300 0.254 0.000 0.861 147 V CB 1.703 33.589 31.823 0.106 0.000 0.985 147 V HN 0.896 nan 8.190 nan 0.000 0.436 148 c N 6.688 125.579 118.600 0.485 0.000 2.358 148 c HA 0.826 5.397 4.570 0.002 0.000 0.342 148 c C -0.542 173.679 174.090 0.219 0.000 1.234 148 c CA -0.455 56.038 56.329 0.273 0.000 1.969 148 c CB 0.488 42.946 42.510 -0.086 0.000 2.346 148 c HN 0.804 nan 8.230 nan 0.000 0.525 149 L N 5.419 126.777 121.223 0.225 0.000 2.406 149 L HA 0.652 4.993 4.340 0.002 0.000 0.270 149 L C 0.023 176.992 176.870 0.164 0.000 0.982 149 L CA 0.107 55.075 54.840 0.212 0.000 0.843 149 L CB 1.405 43.648 42.059 0.306 0.000 1.225 149 L HN 0.871 nan 8.230 nan 0.000 0.412 150 A N 2.767 125.684 122.820 0.162 0.000 2.258 150 A HA 0.782 5.103 4.320 0.002 0.000 0.316 150 A C -0.085 177.713 177.584 0.357 0.000 1.279 150 A CA -0.168 51.982 52.037 0.188 0.000 0.876 150 A CB 0.340 19.386 19.000 0.078 0.000 1.170 150 A HN 0.641 nan 8.150 nan 0.000 0.520 151 T N -1.097 113.624 114.554 0.278 0.000 2.916 151 T HA 0.684 5.035 4.350 0.002 0.000 0.292 151 T C 0.793 175.591 174.700 0.162 0.000 1.055 151 T CA 0.012 62.229 62.100 0.195 0.000 1.009 151 T CB 1.518 70.445 68.868 0.097 0.000 1.118 151 T HN 2.260 nan 8.240 nan 0.000 0.497 152 G N 1.034 109.835 108.800 0.002 0.000 2.148 152 G HA2 -0.188 3.773 3.960 0.002 0.000 0.254 152 G HA3 -0.188 3.773 3.960 0.002 0.000 0.254 152 G C -0.111 174.801 174.900 0.019 0.000 0.981 152 G CA 0.242 45.301 45.100 -0.068 0.000 0.670 152 G HN 1.329 nan 8.290 nan 0.000 0.528 153 F N -0.746 119.254 119.950 0.083 0.000 2.379 153 F HA 0.822 5.350 4.527 0.002 0.000 0.332 153 F C -0.185 175.845 175.800 0.384 0.000 1.096 153 F CA -2.377 55.697 58.000 0.124 0.000 1.105 153 F CB 0.948 39.953 39.000 0.008 0.000 1.189 153 F HN 0.155 nan 8.300 nan 0.000 0.515 154 Y N 4.136 124.713 120.300 0.461 0.000 2.441 154 Y HA 0.492 5.043 4.550 0.002 0.000 0.334 154 Y C -2.855 173.339 175.900 0.489 0.000 1.061 154 Y CA -2.482 55.892 58.100 0.456 0.000 1.032 154 Y CB 2.386 41.060 38.460 0.357 0.000 1.266 154 Y HN 0.528 nan 8.280 nan 0.000 0.441 155 P HA 0.100 nan 4.420 nan 0.000 0.289 155 P C -0.594 176.666 177.300 -0.066 0.000 1.299 155 P CA -0.074 62.604 63.100 -0.703 0.000 0.766 155 P CB 0.813 31.887 31.700 -1.044 0.000 1.226 156 D N -1.047 119.196 120.400 -0.262 0.000 2.977 156 D HA -0.039 4.602 4.640 0.002 0.000 0.241 156 D C -0.408 176.097 176.300 0.341 0.000 1.206 156 D CA 0.097 54.084 54.000 -0.021 0.000 0.902 156 D CB -1.448 38.910 40.800 -0.736 0.000 1.131 156 D HN 0.213 nan 8.370 nan 0.000 0.447 157 H N 0.222 119.353 119.070 0.101 0.000 2.638 157 H HA 0.403 4.960 4.556 0.002 0.000 0.242 157 H C 0.051 175.293 175.328 -0.144 0.000 1.610 157 H CA -1.032 54.982 56.048 -0.057 0.000 1.275 157 H CB 0.084 29.746 29.762 -0.167 0.000 1.583 157 H HN 0.157 nan 8.280 nan 0.000 0.556 158 V N -0.382 119.531 119.914 -0.003 0.000 2.925 158 V HA 0.643 4.764 4.120 0.002 0.000 0.311 158 V C -0.271 175.804 176.094 -0.032 0.000 1.104 158 V CA -1.081 61.154 62.300 -0.109 0.000 0.954 158 V CB 3.192 34.779 31.823 -0.393 0.000 1.022 158 V HN 0.375 nan 8.190 nan 0.000 0.427 159 E N 2.946 123.129 120.200 -0.028 0.000 2.220 159 E HA 0.568 4.919 4.350 0.002 0.000 0.256 159 E C -1.250 175.347 176.600 -0.004 0.000 0.881 159 E CA -0.434 55.988 56.400 0.038 0.000 0.766 159 E CB 2.549 32.320 29.700 0.118 0.000 1.187 159 E HN 0.798 nan 8.360 nan 0.000 0.419 160 L N 2.945 124.169 121.223 0.001 0.000 2.309 160 L HA 0.589 4.930 4.340 0.002 0.000 0.282 160 L C -0.761 176.107 176.870 -0.003 0.000 1.036 160 L CA -0.137 54.678 54.840 -0.042 0.000 0.806 160 L CB 0.916 42.939 42.059 -0.060 0.000 1.220 160 L HN 0.638 nan 8.230 nan 0.000 0.429 161 S N 2.009 117.686 115.700 -0.038 0.000 2.564 161 S HA 0.578 5.049 4.470 0.002 0.000 0.274 161 S C -1.607 172.965 174.600 -0.047 0.000 1.124 161 S CA -0.845 57.363 58.200 0.013 0.000 0.869 161 S CB 0.989 64.263 63.200 0.123 0.000 1.105 161 S HN 0.581 nan 8.310 nan 0.000 0.472 162 W N 0.646 121.916 121.300 -0.051 0.000 2.551 162 W HA 0.698 5.359 4.660 0.001 0.000 0.330 162 W C -1.399 175.028 176.519 -0.153 0.000 1.063 162 W CA -0.137 57.211 57.345 0.006 0.000 1.222 162 W CB 1.401 30.841 29.460 -0.034 0.000 1.349 162 W HN 0.678 nan 8.180 nan 0.000 0.536 163 W N 3.105 124.520 121.300 0.192 0.000 2.715 163 W HA 0.578 5.239 4.660 0.002 0.000 0.331 163 W C -1.274 175.273 176.519 0.048 0.000 1.031 163 W CA -0.918 56.470 57.345 0.072 0.000 1.237 163 W CB 1.141 30.605 29.460 0.006 0.000 1.378 163 W HN -0.170 nan 8.180 nan 0.000 0.454 164 V N 4.880 124.902 119.914 0.178 0.000 2.384 164 V HA 0.235 4.356 4.120 0.002 0.000 0.287 164 V C 0.124 176.254 176.094 0.060 0.000 1.020 164 V CA -1.026 61.298 62.300 0.039 0.000 0.850 164 V CB 1.282 33.142 31.823 0.061 0.000 0.987 164 V HN 0.695 nan 8.190 nan 0.000 0.436 165 N N 4.285 122.993 118.700 0.012 0.000 2.721 165 N HA -0.230 4.511 4.740 0.002 0.000 0.249 165 N C 1.185 176.779 175.510 0.140 0.000 1.072 165 N CA 1.535 54.627 53.050 0.071 0.000 0.710 165 N CB -1.124 37.378 38.487 0.024 0.000 0.993 165 N HN 1.479 nan 8.380 nan 0.000 0.547 166 G N -1.620 107.319 108.800 0.232 0.000 2.225 166 G HA2 -0.343 3.618 3.960 0.002 0.000 0.254 166 G HA3 -0.343 3.618 3.960 0.002 0.000 0.254 166 G C -0.007 175.167 174.900 0.457 0.000 0.988 166 G CA 0.753 46.020 45.100 0.278 0.000 0.625 166 G HN 0.507 nan 8.290 nan 0.000 0.527 167 K N 0.857 121.447 120.400 0.318 0.000 2.182 167 K HA 0.476 4.797 4.320 0.002 0.000 0.262 167 K C -0.063 176.451 176.600 -0.142 0.000 0.957 167 K CA -0.643 55.734 56.287 0.150 0.000 0.842 167 K CB 1.998 34.529 32.500 0.052 0.000 1.099 167 K HN 0.293 nan 8.250 nan 0.000 0.438 168 E N 2.479 122.220 120.200 -0.765 0.000 2.360 168 E HA 0.117 4.468 4.350 0.002 0.000 0.269 168 E C -0.744 175.492 176.600 -0.607 0.000 1.022 168 E CA -0.554 55.123 56.400 -1.206 0.000 0.887 168 E CB 0.821 29.531 29.700 -1.651 0.000 0.990 168 E HN 0.366 nan 8.360 nan 0.000 0.426 169 V N 2.427 122.031 119.914 -0.516 0.000 2.715 169 V HA 0.392 4.513 4.120 0.002 0.000 0.310 169 V C 0.071 175.876 176.094 -0.482 0.000 1.054 169 V CA -0.533 61.559 62.300 -0.347 0.000 0.928 169 V CB 1.776 33.498 31.823 -0.167 0.000 1.007 169 V HN 0.826 nan 8.190 nan 0.000 0.437 170 H N 1.058 120.078 119.070 -0.083 0.000 3.017 170 H HA 0.281 4.838 4.556 0.002 0.000 0.255 170 H C 1.317 176.605 175.328 -0.066 0.000 0.990 170 H CA 0.714 56.729 56.048 -0.054 0.000 1.205 170 H CB 1.016 30.748 29.762 -0.050 0.000 1.460 170 H HN 0.716 nan 8.280 nan 0.000 0.478 171 S N 0.422 116.129 115.700 0.011 0.000 2.515 171 S HA 0.274 4.745 4.470 0.002 0.000 0.285 171 S C 1.313 175.853 174.600 -0.100 0.000 1.265 171 S CA 0.836 59.010 58.200 -0.044 0.000 1.079 171 S CB -0.092 63.069 63.200 -0.066 0.000 0.877 171 S HN 0.756 nan 8.310 nan 0.000 0.493 172 G N 3.028 111.771 108.800 -0.095 0.000 2.147 172 G HA2 -0.196 3.765 3.960 0.002 0.000 0.244 172 G HA3 -0.196 3.765 3.960 0.002 0.000 0.244 172 G C -0.062 174.732 174.900 -0.177 0.000 1.005 172 G CA 0.157 45.174 45.100 -0.138 0.000 0.713 172 G HN 1.013 nan 8.290 nan 0.000 0.515 173 V N -0.144 119.701 119.914 -0.116 0.000 2.459 173 V HA 0.669 4.790 4.120 0.002 0.000 0.295 173 V C 0.282 176.378 176.094 0.004 0.000 1.029 173 V CA -0.609 61.632 62.300 -0.098 0.000 0.874 173 V CB 1.850 33.671 31.823 -0.003 0.000 0.985 173 V HN 0.471 nan 8.190 nan 0.000 0.438 174 C N 4.092 123.410 119.300 0.030 0.000 2.396 174 C HA 0.789 5.250 4.460 0.002 0.000 0.321 174 C C 0.216 175.288 174.990 0.136 0.000 1.233 174 C CA -0.068 58.992 59.018 0.069 0.000 1.440 174 C CB 1.183 28.942 27.740 0.031 0.000 2.110 174 C HN 0.984 nan 8.230 nan 0.000 0.473 175 T N 3.942 118.578 114.554 0.136 0.000 2.863 175 T HA 0.334 4.685 4.350 0.002 0.000 0.285 175 T C -0.896 173.870 174.700 0.111 0.000 1.009 175 T CA -0.446 61.743 62.100 0.148 0.000 0.989 175 T CB 1.226 70.189 68.868 0.159 0.000 1.004 175 T HN 0.622 nan 8.240 nan 0.000 0.455 176 D N 3.443 123.910 120.400 0.112 0.000 2.506 176 D HA 0.061 4.702 4.640 0.002 0.000 0.234 176 D C -1.208 175.150 176.300 0.096 0.000 1.143 176 D CA -1.257 52.802 54.000 0.099 0.000 0.871 176 D CB 0.712 41.579 40.800 0.111 0.000 1.190 176 D HN 0.231 nan 8.370 nan 0.000 0.459 177 P HA -0.086 nan 4.420 nan 0.000 0.214 177 P C 0.234 177.587 177.300 0.087 0.000 1.163 177 P CA 1.796 64.940 63.100 0.073 0.000 0.883 177 P CB 0.222 31.957 31.700 0.057 0.000 0.788 178 Q N -0.680 119.179 119.800 0.098 0.000 2.372 178 Q HA 0.549 4.890 4.340 0.002 0.000 0.273 178 Q C -2.880 173.210 176.000 0.150 0.000 1.078 178 Q CA -2.126 53.745 55.803 0.114 0.000 0.806 178 Q CB -0.103 28.696 28.738 0.102 0.000 1.332 178 Q HN -0.016 nan 8.270 nan 0.000 0.435 179 P HA 0.282 nan 4.420 nan 0.000 0.267 179 P C -0.762 176.713 177.300 0.291 0.000 1.201 179 P CA -0.335 62.925 63.100 0.268 0.000 0.775 179 P CB 0.485 32.350 31.700 0.275 0.000 0.854 180 L N 2.201 123.580 121.223 0.260 0.000 2.309 180 L HA 0.332 4.673 4.340 0.002 0.000 0.282 180 L C 0.043 176.966 176.870 0.089 0.000 1.036 180 L CA -0.372 54.568 54.840 0.167 0.000 0.806 180 L CB 0.872 42.985 42.059 0.089 0.000 1.220 180 L HN 0.154 nan 8.230 nan 0.000 0.429 181 K N 3.902 124.291 120.400 -0.019 0.000 2.349 181 K HA 0.083 4.404 4.320 0.002 0.000 0.288 181 K C 0.552 177.038 176.600 -0.190 0.000 1.058 181 K CA 0.070 56.199 56.287 -0.264 0.000 0.953 181 K CB 0.754 33.131 32.500 -0.205 0.000 0.997 181 K HN 0.705 nan 8.250 nan 0.000 0.477 182 E N 1.692 121.746 120.200 -0.245 0.000 2.107 182 E HA -0.137 4.214 4.350 0.002 0.000 0.191 182 E C 0.046 176.563 176.600 -0.139 0.000 0.982 182 E CA 0.933 57.235 56.400 -0.164 0.000 0.809 182 E CB 0.328 29.924 29.700 -0.174 0.000 0.756 182 E HN 0.392 nan 8.360 nan 0.000 0.459 183 Q N -0.103 119.597 119.800 -0.167 0.000 2.798 183 Q HA 0.164 4.505 4.340 0.002 0.000 0.250 183 Q C -2.170 173.762 176.000 -0.113 0.000 1.006 183 Q CA -1.657 54.072 55.803 -0.124 0.000 0.759 183 Q CB 1.442 30.106 28.738 -0.123 0.000 1.201 183 Q HN 0.069 nan 8.270 nan 0.000 0.486 184 P HA -0.140 nan 4.420 nan 0.000 0.219 184 P C 0.913 178.187 177.300 -0.042 0.000 1.146 184 P CA 1.133 64.197 63.100 -0.060 0.000 0.808 184 P CB 0.391 32.069 31.700 -0.037 0.000 0.779 185 A N -1.759 121.035 122.820 -0.043 0.000 2.167 185 A HA 0.071 4.392 4.320 0.002 0.000 0.214 185 A C 0.958 178.524 177.584 -0.031 0.000 1.151 185 A CA 0.522 52.541 52.037 -0.030 0.000 0.735 185 A CB -0.749 18.234 19.000 -0.028 0.000 0.802 185 A HN 0.145 nan 8.150 nan 0.000 0.467 186 L N -0.742 120.453 121.223 -0.048 0.000 2.331 186 L HA 0.316 4.657 4.340 0.002 0.000 0.275 186 L C 0.788 177.637 176.870 -0.034 0.000 1.022 186 L CA -0.572 54.239 54.840 -0.048 0.000 0.812 186 L CB 1.541 43.556 42.059 -0.074 0.000 1.257 186 L HN 0.219 nan 8.230 nan 0.000 0.435 187 N N 0.178 118.870 118.700 -0.012 0.000 2.354 187 N HA -0.136 4.605 4.740 0.002 0.000 0.179 187 N C 0.399 175.934 175.510 0.042 0.000 1.021 187 N CA 0.928 53.996 53.050 0.030 0.000 0.887 187 N CB 0.225 38.737 38.487 0.040 0.000 0.974 187 N HN 0.680 nan 8.380 nan 0.000 0.437 188 D N -0.260 120.104 120.400 -0.059 0.000 2.424 188 D HA 0.007 4.648 4.640 0.002 0.000 0.220 188 D C -0.230 175.873 176.300 -0.328 0.000 1.150 188 D CA -0.120 53.736 54.000 -0.239 0.000 0.831 188 D CB 0.002 40.631 40.800 -0.284 0.000 0.981 188 D HN -0.098 nan 8.370 nan 0.000 0.500 189 S N 0.789 116.382 115.700 -0.179 0.000 2.563 189 S HA 0.004 4.475 4.470 0.002 0.000 0.294 189 S C 0.494 174.927 174.600 -0.279 0.000 1.279 189 S CA -0.329 57.725 58.200 -0.245 0.000 1.069 189 S CB 0.490 63.526 63.200 -0.274 0.000 0.828 189 S HN 0.191 nan 8.310 nan 0.000 0.497 190 R N 2.255 122.610 120.500 -0.242 0.000 2.637 190 R HA 0.358 4.699 4.340 0.002 0.000 0.269 190 R C -0.848 175.213 176.300 -0.399 0.000 1.089 190 R CA -0.100 55.911 56.100 -0.148 0.000 1.177 190 R CB 0.414 30.619 30.300 -0.159 0.000 1.091 190 R HN 0.636 nan 8.270 nan 0.000 0.540 191 Y N -0.657 119.375 120.300 -0.448 0.000 2.528 191 Y HA 0.622 5.173 4.550 0.002 0.000 0.335 191 Y C 0.059 175.452 175.900 -0.845 0.000 1.093 191 Y CA -0.773 56.919 58.100 -0.680 0.000 1.134 191 Y CB 2.155 40.098 38.460 -0.861 0.000 1.253 191 Y HN 0.597 nan 8.280 nan 0.000 0.478 192 A N 2.013 124.711 122.820 -0.203 0.000 2.435 192 A HA 0.837 5.158 4.320 0.002 0.000 0.304 192 A C -2.185 175.554 177.584 0.259 0.000 1.064 192 A CA -0.651 51.415 52.037 0.049 0.000 0.727 192 A CB 1.605 20.628 19.000 0.038 0.000 1.284 192 A HN 0.639 nan 8.150 nan 0.000 0.415 193 L N 1.406 122.856 121.223 0.378 0.000 2.455 193 L HA 0.758 5.099 4.340 0.002 0.000 0.264 193 L C -0.183 176.809 176.870 0.204 0.000 0.968 193 L CA 0.176 55.199 54.840 0.306 0.000 0.827 193 L CB 2.350 44.629 42.059 0.366 0.000 1.317 193 L HN 0.974 nan 8.230 nan 0.000 0.407 194 S N 2.355 118.149 115.700 0.157 0.000 2.536 194 S HA 0.917 5.388 4.470 0.002 0.000 0.298 194 S C -0.711 173.983 174.600 0.158 0.000 1.083 194 S CA -0.532 57.750 58.200 0.137 0.000 0.995 194 S CB 1.839 65.096 63.200 0.095 0.000 1.058 194 S HN 0.766 nan 8.310 nan 0.000 0.488 195 S N 0.735 116.562 115.700 0.212 0.000 2.569 195 S HA 0.750 5.221 4.470 0.002 0.000 0.280 195 S C -1.324 173.511 174.600 0.392 0.000 1.111 195 S CA -0.896 57.498 58.200 0.323 0.000 0.887 195 S CB 1.171 64.624 63.200 0.422 0.000 1.095 195 S HN 0.827 nan 8.310 nan 0.000 0.476 196 R N 1.258 121.924 120.500 0.276 0.000 2.670 196 R HA 0.726 5.067 4.340 0.002 0.000 0.289 196 R C -1.561 174.570 176.300 -0.283 0.000 0.965 196 R CA -0.762 55.367 56.100 0.048 0.000 0.899 196 R CB 1.663 31.948 30.300 -0.025 0.000 1.173 196 R HN 0.408 nan 8.270 nan 0.000 0.456 197 L N 1.494 122.306 121.223 -0.686 0.000 2.372 197 L HA 0.515 4.856 4.340 0.002 0.000 0.274 197 L C -1.068 175.477 176.870 -0.542 0.000 0.988 197 L CA -0.387 53.909 54.840 -0.908 0.000 0.833 197 L CB 1.550 42.567 42.059 -1.737 0.000 1.236 197 L HN 0.586 nan 8.230 nan 0.000 0.410 198 R N 4.662 124.947 120.500 -0.358 0.000 2.265 198 R HA 0.776 5.117 4.340 0.002 0.000 0.328 198 R C -1.086 175.091 176.300 -0.205 0.000 0.969 198 R CA -0.547 55.402 56.100 -0.252 0.000 0.832 198 R CB 1.226 31.420 30.300 -0.176 0.000 1.139 198 R HN 0.644 nan 8.270 nan 0.000 0.457 199 V N 0.940 120.757 119.914 -0.161 0.000 3.103 199 V HA 0.650 4.771 4.120 0.002 0.000 0.318 199 V C 0.119 176.212 176.094 -0.002 0.000 1.114 199 V CA -0.970 61.278 62.300 -0.087 0.000 1.020 199 V CB 1.717 33.563 31.823 0.038 0.000 1.085 199 V HN 0.859 nan 8.190 nan 0.000 0.446 200 S N 1.072 116.802 115.700 0.050 0.000 2.593 200 S HA 0.527 4.998 4.470 0.002 0.000 0.269 200 S C 1.363 176.079 174.600 0.193 0.000 1.334 200 S CA 0.084 58.343 58.200 0.098 0.000 1.015 200 S CB 1.050 64.308 63.200 0.097 0.000 0.912 200 S HN 1.883 nan 8.310 nan 0.000 0.541 201 A N 1.765 124.680 122.820 0.158 0.000 1.908 201 A HA -0.084 4.237 4.320 0.002 0.000 0.218 201 A C 2.465 180.196 177.584 0.246 0.000 1.181 201 A CA 2.242 54.400 52.037 0.202 0.000 0.627 201 A CB -2.059 17.024 19.000 0.138 0.000 0.818 201 A HN 1.198 nan 8.150 nan 0.000 0.445 202 T N -3.674 110.999 114.554 0.199 0.000 2.867 202 T HA -0.125 4.226 4.350 0.002 0.000 0.268 202 T C 1.712 176.535 174.700 0.205 0.000 1.057 202 T CA 1.405 63.605 62.100 0.167 0.000 1.136 202 T CB -0.503 68.442 68.868 0.128 0.000 0.874 202 T HN 0.295 nan 8.240 nan 0.000 0.466 203 F N 0.527 120.569 119.950 0.153 0.000 2.186 203 F HA 0.106 4.634 4.527 0.002 0.000 0.299 203 F C 2.268 178.261 175.800 0.322 0.000 1.090 203 F CA 0.989 59.109 58.000 0.200 0.000 1.307 203 F CB -0.245 38.877 39.000 0.203 0.000 1.019 203 F HN 0.292 nan 8.300 nan 0.000 0.489 204 W N 1.030 122.528 121.300 0.331 0.000 2.467 204 W HA -0.132 4.529 4.660 0.001 0.000 0.275 204 W C 1.402 178.009 176.519 0.146 0.000 1.239 204 W CA 1.017 58.493 57.345 0.218 0.000 1.266 204 W CB -0.300 29.191 29.460 0.053 0.000 1.112 204 W HN 0.132 nan 8.180 nan 0.000 0.576 205 Q N 0.330 120.114 119.800 -0.027 0.000 2.472 205 Q HA -0.080 4.261 4.340 0.002 0.000 0.208 205 Q C 0.481 176.380 176.000 -0.169 0.000 0.958 205 Q CA 0.220 55.933 55.803 -0.150 0.000 0.932 205 Q CB -0.217 28.528 28.738 0.012 0.000 1.007 205 Q HN -0.032 nan 8.270 nan 0.000 0.508 206 N N 1.253 119.858 118.700 -0.158 0.000 2.401 206 N HA 0.049 4.790 4.740 0.002 0.000 0.255 206 N C -2.138 173.277 175.510 -0.158 0.000 1.110 206 N CA -1.904 51.051 53.050 -0.159 0.000 0.949 206 N CB 1.265 39.624 38.487 -0.214 0.000 1.110 206 N HN -0.114 nan 8.380 nan 0.000 0.490 207 P HA -0.027 nan 4.420 nan 0.000 0.225 207 P C 0.923 178.258 177.300 0.058 0.000 1.148 207 P CA 0.824 63.895 63.100 -0.047 0.000 0.779 207 P CB 0.381 32.048 31.700 -0.055 0.000 0.780 208 R N -1.216 119.283 120.500 -0.002 0.000 2.235 208 R HA 0.075 4.416 4.340 0.002 0.000 0.213 208 R C 0.332 176.632 176.300 -0.000 0.000 1.059 208 R CA 0.471 56.589 56.100 0.030 0.000 0.997 208 R CB -0.883 29.398 30.300 -0.031 0.000 0.884 208 R HN 0.302 nan 8.270 nan 0.000 0.462 209 N N 1.722 120.344 118.700 -0.130 0.000 2.520 209 N HA -0.024 4.717 4.740 0.002 0.000 0.273 209 N C -0.506 174.780 175.510 -0.374 0.000 1.155 209 N CA 0.341 53.189 53.050 -0.338 0.000 0.967 209 N CB 0.671 38.812 38.487 -0.577 0.000 1.092 209 N HN 0.190 nan 8.380 nan 0.000 0.457 210 H N 2.610 121.259 119.070 -0.702 0.000 2.505 210 H HA 0.326 4.883 4.556 0.001 0.000 0.338 210 H C -1.208 173.684 175.328 -0.726 0.000 1.057 210 H CA -0.570 54.975 56.048 -0.837 0.000 1.202 210 H CB 0.506 29.802 29.762 -0.776 0.000 1.466 210 H HN 0.312 nan 8.280 nan 0.000 0.499 211 F N 4.506 124.104 119.950 -0.585 0.000 2.449 211 F HA 0.400 4.928 4.527 0.002 0.000 0.342 211 F C 0.375 175.971 175.800 -0.339 0.000 1.127 211 F CA -0.781 57.093 58.000 -0.210 0.000 0.975 211 F CB 1.463 40.560 39.000 0.162 0.000 1.146 211 F HN 0.360 nan 8.300 nan 0.000 0.444 212 R N 2.741 123.219 120.500 -0.037 0.000 2.476 212 R HA 0.592 4.933 4.340 0.002 0.000 0.305 212 R C -1.563 174.740 176.300 0.005 0.000 0.965 212 R CA -0.497 55.558 56.100 -0.074 0.000 0.867 212 R CB 1.416 31.623 30.300 -0.155 0.000 1.176 212 R HN 0.859 nan 8.270 nan 0.000 0.447 213 c N 4.917 123.370 118.600 -0.246 0.000 2.265 213 c HA 0.340 4.911 4.570 0.002 0.000 0.332 213 c C -0.213 173.687 174.090 -0.316 0.000 1.248 213 c CA -0.239 55.726 56.329 -0.607 0.000 1.727 213 c CB 0.466 42.427 42.510 -0.915 0.000 2.348 213 c HN 0.874 nan 8.230 nan 0.000 0.519 214 Q N 4.824 124.496 119.800 -0.214 0.000 2.322 214 Q HA 0.621 4.962 4.340 0.002 0.000 0.265 214 Q C -1.535 174.388 176.000 -0.129 0.000 0.985 214 Q CA -0.428 55.294 55.803 -0.135 0.000 0.849 214 Q CB 1.544 30.233 28.738 -0.082 0.000 1.274 214 Q HN 0.691 nan 8.270 nan 0.000 0.449 215 V N 4.446 124.274 119.914 -0.144 0.000 2.326 215 V HA 0.163 4.284 4.120 0.002 0.000 0.281 215 V C -0.354 175.656 176.094 -0.141 0.000 1.015 215 V CA -0.744 61.468 62.300 -0.147 0.000 0.823 215 V CB 1.248 32.961 31.823 -0.183 0.000 1.009 215 V HN 0.774 nan 8.190 nan 0.000 0.436 216 Q N 4.181 123.897 119.800 -0.141 0.000 2.293 216 Q HA 0.350 4.691 4.340 0.002 0.000 0.263 216 Q C -1.207 174.619 176.000 -0.290 0.000 1.002 216 Q CA 0.232 55.895 55.803 -0.234 0.000 0.910 216 Q CB 0.791 29.384 28.738 -0.242 0.000 1.185 216 Q HN 0.595 nan 8.270 nan 0.000 0.401 217 F N 4.996 124.652 119.950 -0.489 0.000 2.482 217 F HA 0.495 5.023 4.527 0.002 0.000 0.331 217 F C -1.750 173.732 175.800 -0.529 0.000 1.115 217 F CA -0.928 56.822 58.000 -0.417 0.000 0.955 217 F CB 0.948 39.792 39.000 -0.260 0.000 1.136 217 F HN 0.539 nan 8.300 nan 0.000 0.452 218 Y N 4.781 124.464 120.300 -1.028 0.000 2.331 218 Y HA 0.667 5.218 4.550 0.001 0.000 0.338 218 Y C 0.605 175.761 175.900 -1.239 0.000 0.992 218 Y CA -0.079 57.497 58.100 -0.873 0.000 1.121 218 Y CB 1.580 39.648 38.460 -0.653 0.000 1.184 218 Y HN 0.813 nan 8.280 nan 0.000 0.469 219 G N 1.527 109.928 108.800 -0.665 0.000 3.198 219 G HA2 0.392 4.353 3.960 0.002 0.000 0.166 219 G HA3 0.392 4.353 3.960 0.002 0.000 0.166 219 G C -1.387 173.443 174.900 -0.117 0.000 1.134 219 G CA -0.791 44.064 45.100 -0.408 0.000 0.941 219 G HN 0.267 nan 8.290 nan 0.000 0.639 220 L N 1.846 123.035 121.223 -0.057 0.000 2.439 220 L HA 0.465 4.806 4.340 0.002 0.000 0.269 220 L C 1.200 178.048 176.870 -0.036 0.000 1.179 220 L CA -0.048 54.771 54.840 -0.035 0.000 0.828 220 L CB 1.254 43.272 42.059 -0.068 0.000 1.106 220 L HN 0.653 nan 8.230 nan 0.000 0.467 221 S N 0.442 116.138 115.700 -0.006 0.000 2.758 221 S HA 0.311 4.782 4.470 0.002 0.000 0.292 221 S C 1.000 175.602 174.600 0.004 0.000 1.131 221 S CA -0.439 57.760 58.200 -0.001 0.000 0.997 221 S CB 1.209 64.419 63.200 0.016 0.000 1.111 221 S HN 0.418 nan 8.310 nan 0.000 0.552 222 E N 0.285 120.489 120.200 0.007 0.000 2.160 222 E HA -0.124 4.227 4.350 0.002 0.000 0.195 222 E C 2.476 179.092 176.600 0.025 0.000 0.991 222 E CA 1.528 57.936 56.400 0.012 0.000 0.810 222 E CB -1.744 27.962 29.700 0.011 0.000 0.742 222 E HN 0.844 nan 8.360 nan 0.000 0.466 223 N N 1.145 119.861 118.700 0.026 0.000 2.459 223 N HA -0.094 4.647 4.740 0.002 0.000 0.181 223 N C 0.805 176.342 175.510 0.045 0.000 1.046 223 N CA 1.049 54.118 53.050 0.031 0.000 0.904 223 N CB -0.424 38.077 38.487 0.025 0.000 0.964 223 N HN 0.258 nan 8.380 nan 0.000 0.444 224 D N 0.696 121.128 120.400 0.054 0.000 2.389 224 D HA 0.395 5.036 4.640 0.002 0.000 0.247 224 D C 0.352 176.724 176.300 0.120 0.000 1.128 224 D CA 0.164 54.214 54.000 0.084 0.000 0.884 224 D CB 0.908 41.762 40.800 0.089 0.000 1.194 224 D HN 0.684 nan 8.370 nan 0.000 0.441 225 E N 2.664 122.943 120.200 0.131 0.000 2.331 225 E HA 0.230 4.581 4.350 0.002 0.000 0.272 225 E C -0.885 175.875 176.600 0.266 0.000 1.036 225 E CA -0.622 55.865 56.400 0.145 0.000 0.864 225 E CB 1.462 31.209 29.700 0.078 0.000 1.035 225 E HN 0.534 nan 8.360 nan 0.000 0.408 226 W N 2.562 123.861 121.300 -0.002 0.000 3.036 226 W HA 0.350 5.011 4.660 0.002 0.000 0.337 226 W C -0.547 175.967 176.519 -0.007 0.000 1.055 226 W CA -0.049 57.292 57.345 -0.007 0.000 1.248 226 W CB 2.073 31.528 29.460 -0.008 0.000 1.335 226 W HN 0.742 nan 8.180 nan 0.000 0.446 227 T N 0.352 114.628 114.554 -0.465 0.000 3.393 227 T HA 0.210 4.561 4.350 0.002 0.000 0.298 227 T C -0.096 174.349 174.700 -0.425 0.000 1.004 227 T CA -0.218 61.701 62.100 -0.301 0.000 0.956 227 T CB 0.571 69.332 68.868 -0.179 0.000 1.182 227 T HN 0.267 nan 8.240 nan 0.000 0.497 228 Q N 1.181 120.501 119.800 -0.800 0.000 2.221 228 Q HA 0.383 4.724 4.340 0.002 0.000 0.242 228 Q C 0.306 176.247 176.000 -0.098 0.000 0.940 228 Q CA -0.580 54.914 55.803 -0.514 0.000 0.896 228 Q CB 1.410 29.673 28.738 -0.792 0.000 1.226 228 Q HN 0.079 nan 8.270 nan 0.000 0.463 229 D N 0.877 121.264 120.400 -0.021 0.000 2.084 229 D HA -0.105 4.536 4.640 0.002 0.000 0.194 229 D C 0.336 176.725 176.300 0.148 0.000 0.990 229 D CA 1.046 55.082 54.000 0.059 0.000 0.826 229 D CB 0.113 40.934 40.800 0.035 0.000 0.971 229 D HN 0.462 nan 8.370 nan 0.000 0.453 230 R N 0.823 121.438 120.500 0.192 0.000 2.756 230 R HA 0.373 4.714 4.340 0.002 0.000 0.264 230 R C 0.151 176.637 176.300 0.309 0.000 1.026 230 R CA -0.279 55.956 56.100 0.225 0.000 1.121 230 R CB 0.233 30.666 30.300 0.221 0.000 0.999 230 R HN -0.085 nan 8.270 nan 0.000 0.449 231 A N 2.451 125.355 122.820 0.141 0.000 2.565 231 A HA -0.012 4.309 4.320 0.002 0.000 0.237 231 A C 0.228 177.691 177.584 -0.202 0.000 1.053 231 A CA -0.129 51.925 52.037 0.029 0.000 0.755 231 A CB 0.076 19.064 19.000 -0.020 0.000 0.980 231 A HN 0.786 nan 8.150 nan 0.000 0.506 232 K N 3.846 123.964 120.400 -0.469 0.000 2.466 232 K HA 0.043 4.364 4.320 0.002 0.000 0.278 232 K C -2.007 174.174 176.600 -0.699 0.000 1.048 232 K CA -0.876 54.705 56.287 -1.176 0.000 1.088 232 K CB 0.374 32.433 32.500 -0.735 0.000 0.884 232 K HN 0.432 nan 8.250 nan 0.000 0.478 233 P HA 0.001 nan 4.420 nan 0.000 0.230 233 P C -0.092 177.154 177.300 -0.091 0.000 1.791 233 P CA -0.292 62.617 63.100 -0.319 0.000 1.020 233 P CB -0.285 31.234 31.700 -0.302 0.000 1.977 234 V N -0.665 119.182 119.914 -0.111 0.000 3.319 234 V HA 0.280 4.401 4.120 0.002 0.000 0.303 234 V C 0.649 176.760 176.094 0.029 0.000 1.094 234 V CA -0.311 61.954 62.300 -0.058 0.000 1.106 234 V CB -0.579 31.193 31.823 -0.084 0.000 1.099 234 V HN 0.161 nan 8.190 nan 0.000 0.476 235 T N 4.427 118.938 114.554 -0.072 0.000 2.822 235 T HA 0.339 4.690 4.350 0.002 0.000 0.288 235 T C 0.023 174.662 174.700 -0.100 0.000 0.991 235 T CA 0.572 62.576 62.100 -0.161 0.000 1.176 235 T CB -0.561 68.204 68.868 -0.172 0.000 0.951 235 T HN 1.055 nan 8.240 nan 0.000 0.526 236 Q N 2.202 121.953 119.800 -0.082 0.000 2.687 236 Q HA 0.588 4.929 4.340 0.002 0.000 0.295 236 Q C -1.737 174.204 176.000 -0.098 0.000 0.920 236 Q CA -1.071 54.691 55.803 -0.067 0.000 0.766 236 Q CB 1.204 29.934 28.738 -0.014 0.000 1.467 236 Q HN 0.501 nan 8.270 nan 0.000 0.415 237 I N 1.643 122.150 120.570 -0.106 0.000 2.354 237 I HA 0.446 4.617 4.170 0.002 0.000 0.292 237 I C -0.823 175.233 176.117 -0.102 0.000 0.989 237 I CA -1.121 60.107 61.300 -0.120 0.000 1.188 237 I CB 1.929 39.845 38.000 -0.140 0.000 1.342 237 I HN 0.387 nan 8.210 nan 0.000 0.457 238 V N 5.176 125.026 119.914 -0.106 0.000 2.459 238 V HA 0.506 4.627 4.120 0.002 0.000 0.295 238 V C -0.068 175.961 176.094 -0.108 0.000 1.029 238 V CA -0.337 61.904 62.300 -0.098 0.000 0.874 238 V CB 1.741 33.505 31.823 -0.099 0.000 0.985 238 V HN 0.741 nan 8.190 nan 0.000 0.438 239 S N 2.195 117.839 115.700 -0.093 0.000 2.548 239 S HA 0.908 5.379 4.470 0.002 0.000 0.286 239 S C -0.433 174.125 174.600 -0.069 0.000 1.098 239 S CA -0.414 57.725 58.200 -0.101 0.000 0.930 239 S CB 2.010 65.146 63.200 -0.107 0.000 1.070 239 S HN 1.131 nan 8.310 nan 0.000 0.480 240 A N 2.080 124.853 122.820 -0.078 0.000 2.435 240 A HA 0.864 5.185 4.320 0.002 0.000 0.304 240 A C -0.950 176.618 177.584 -0.027 0.000 1.064 240 A CA -0.801 51.214 52.037 -0.037 0.000 0.727 240 A CB 1.292 20.264 19.000 -0.047 0.000 1.284 240 A HN 0.839 nan 8.150 nan 0.000 0.415 241 E N 0.262 120.484 120.200 0.037 0.000 2.393 241 E HA 0.810 5.161 4.350 0.002 0.000 0.273 241 E C -0.827 175.865 176.600 0.152 0.000 0.918 241 E CA -1.044 55.368 56.400 0.021 0.000 0.773 241 E CB 2.230 31.917 29.700 -0.023 0.000 1.275 241 E HN 1.252 nan 8.360 nan 0.000 0.451 242 A N 1.596 124.512 122.820 0.159 0.000 2.549 242 A HA 0.543 4.864 4.320 0.002 0.000 0.297 242 A C -1.655 176.177 177.584 0.414 0.000 1.061 242 A CA -0.792 51.488 52.037 0.405 0.000 0.690 242 A CB 1.199 20.484 19.000 0.474 0.000 1.287 242 A HN 0.612 nan 8.150 nan 0.000 0.402 243 W N 1.094 122.588 121.300 0.323 0.000 2.497 243 W HA 0.524 5.186 4.660 0.002 0.000 0.359 243 W C 0.865 177.374 176.519 -0.017 0.000 1.131 243 W CA -0.283 57.198 57.345 0.226 0.000 1.280 243 W CB 1.820 31.342 29.460 0.104 0.000 1.319 243 W HN 1.100 nan 8.180 nan 0.000 0.626 244 G N 1.659 110.506 108.800 0.077 0.000 2.559 244 G HA2 0.231 4.192 3.960 0.002 0.000 0.235 244 G HA3 0.231 4.192 3.960 0.002 0.000 0.235 244 G C -0.719 173.831 174.900 -0.583 0.000 1.266 244 G CA -0.284 44.493 45.100 -0.538 0.000 0.847 244 G HN 0.432 nan 8.290 nan 0.000 0.583 245 R N 1.328 121.258 120.500 -0.949 0.000 2.515 245 R HA 0.476 4.817 4.340 0.002 0.000 0.291 245 R C 0.838 176.965 176.300 -0.288 0.000 1.046 245 R CA -0.294 55.550 56.100 -0.428 0.000 0.914 245 R CB 1.376 31.556 30.300 -0.201 0.000 1.191 245 R HN 0.531 nan 8.270 nan 0.000 0.435 246 A N 3.290 126.028 122.820 -0.137 0.000 1.969 246 A HA 0.078 4.399 4.320 0.002 0.000 0.218 246 A C 0.884 178.475 177.584 0.012 0.000 1.169 246 A CA 1.836 53.839 52.037 -0.057 0.000 0.635 246 A CB -1.115 17.861 19.000 -0.040 0.000 0.810 246 A HN 1.121 nan 8.150 nan 0.000 0.445 247 D N 0.000 120.417 120.400 0.028 0.000 6.856 247 D HA 0.000 4.641 4.640 0.002 0.000 0.175 247 D CA 0.000 54.039 54.000 0.065 0.000 0.868 247 D CB 0.000 nan 40.800 nan 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683