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 3fku_1_Z DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScTSSEVTFS SFAISWVRQA PGQGLEWLGG DATA SEQUENCE ISPMFGTPNY AQKFQGRVTI TADQSTRTAY MDLRSLRSED TAVYYcARSP DATA SEQUENCE SYIcSGGTcV FDHWGQGTLV TVSSGXXXXX XXXXXXXXIQ PGLTQPPSVS DATA SEQUENCE KGLRQTATLT cTGNSNNVGN QGAAWLQQHQ GHPPKLLSYR NNDRPSGISE DATA SEQUENCE RFSASRSGNT ASLTITGLQP EDEADYYcST WDSSLSAVVF GGGTKLTVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.907 176.000 -0.155 0.000 1.003 1 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 1 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 2 V N -0.744 119.005 119.914 -0.275 0.000 2.769 2 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 2 V C -0.818 175.168 176.094 -0.181 0.000 1.061 2 V CA -0.776 61.380 62.300 -0.240 0.000 0.931 2 V CB 1.917 33.545 31.823 -0.326 0.000 1.010 2 V HN 0.774 nan 8.190 nan 0.000 0.433 3 Q N 3.190 122.929 119.800 -0.103 0.000 2.230 3 Q HA 0.712 5.052 4.340 -0.000 0.000 0.253 3 Q C -1.033 174.944 176.000 -0.038 0.000 0.919 3 Q CA -0.432 55.339 55.803 -0.055 0.000 0.908 3 Q CB 2.355 31.072 28.738 -0.036 0.000 1.245 3 Q HN 0.841 nan 8.270 nan 0.000 0.437 4 L N 1.886 123.105 121.223 -0.006 0.000 2.372 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 4 L C -0.499 176.383 176.870 0.019 0.000 0.988 4 L CA -1.094 53.748 54.840 0.003 0.000 0.833 4 L CB 2.000 44.065 42.059 0.011 0.000 1.236 4 L HN 0.417 nan 8.230 nan 0.000 0.410 5 V N 1.188 121.110 119.914 0.014 0.000 2.555 5 V HA 0.634 4.754 4.120 -0.000 0.000 0.302 5 V C -0.654 175.469 176.094 0.049 0.000 1.038 5 V CA -0.359 61.958 62.300 0.029 0.000 0.887 5 V CB 1.830 33.666 31.823 0.021 0.000 0.991 5 V HN 0.818 nan 8.190 nan 0.000 0.434 6 Q N 2.712 122.550 119.800 0.064 0.000 2.297 6 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 6 Q C 0.028 176.086 176.000 0.097 0.000 1.045 6 Q CA -0.680 55.186 55.803 0.104 0.000 0.861 6 Q CB 2.043 30.845 28.738 0.106 0.000 1.344 6 Q HN 0.968 nan 8.270 nan 0.000 0.452 7 S N 0.093 115.869 115.700 0.126 0.000 2.560 7 S HA 0.124 4.594 4.470 -0.000 0.000 0.276 7 S C 0.504 175.138 174.600 0.056 0.000 1.350 7 S CA 0.241 58.493 58.200 0.086 0.000 1.024 7 S CB 0.134 63.385 63.200 0.085 0.000 0.864 7 S HN 0.658 nan 8.310 nan 0.000 0.536 8 G N 0.717 109.538 108.800 0.036 0.000 2.683 8 G HA2 0.476 4.436 3.960 -0.000 0.000 0.260 8 G HA3 0.476 4.436 3.960 -0.000 0.000 0.260 8 G C 0.258 175.170 174.900 0.021 0.000 1.238 8 G CA -0.167 44.948 45.100 0.024 0.000 0.934 8 G HN 1.235 nan 8.290 nan 0.000 0.534 9 A N 0.030 122.859 122.820 0.016 0.000 3.135 9 A HA 0.347 4.667 4.320 -0.000 0.000 0.253 9 A C 0.695 178.287 177.584 0.015 0.000 1.638 9 A CA -0.206 51.842 52.037 0.018 0.000 1.295 9 A CB -0.706 18.303 19.000 0.014 0.000 1.106 9 A HN 0.643 nan 8.150 nan 0.000 0.648 10 E N -0.308 119.897 120.200 0.008 0.000 2.467 10 E HA 0.197 4.547 4.350 -0.000 0.000 0.264 10 E C -0.715 175.887 176.600 0.003 0.000 1.020 10 E CA 0.421 56.818 56.400 -0.004 0.000 0.945 10 E CB 0.739 30.424 29.700 -0.025 0.000 0.942 10 E HN 0.249 nan 8.360 nan 0.000 0.449 11 V N 4.073 123.986 119.914 -0.002 0.000 2.398 11 V HA 0.250 4.370 4.120 -0.000 0.000 0.282 11 V C -0.187 175.905 176.094 -0.004 0.000 1.014 11 V CA -0.834 61.467 62.300 0.003 0.000 0.838 11 V CB 1.027 32.853 31.823 0.004 0.000 1.018 11 V HN 0.489 nan 8.190 nan 0.000 0.432 12 K N 2.884 123.283 120.400 -0.003 0.000 2.306 12 K HA 0.723 5.043 4.320 -0.000 0.000 0.236 12 K C -0.663 175.936 176.600 -0.003 0.000 1.013 12 K CA -0.877 55.405 56.287 -0.009 0.000 0.857 12 K CB 2.593 35.081 32.500 -0.020 0.000 1.214 12 K HN 0.476 nan 8.250 nan 0.000 0.449 13 K N 1.184 121.580 120.400 -0.007 0.000 2.208 13 K HA 0.435 4.755 4.320 -0.000 0.000 0.247 13 K C -2.468 174.130 176.600 -0.004 0.000 0.953 13 K CA -1.992 54.294 56.287 -0.003 0.000 0.837 13 K CB 0.935 33.432 32.500 -0.005 0.000 1.131 13 K HN 0.208 nan 8.250 nan 0.000 0.431 14 P HA -0.145 nan 4.420 nan 0.000 0.263 14 P C 0.623 177.920 177.300 -0.004 0.000 1.168 14 P CA 1.323 64.424 63.100 0.001 0.000 0.759 14 P CB 0.277 31.979 31.700 0.002 0.000 0.782 15 G N 1.628 110.425 108.800 -0.005 0.000 2.253 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 15 G C 0.608 175.497 174.900 -0.017 0.000 0.998 15 G CA 0.462 45.556 45.100 -0.010 0.000 0.621 15 G HN 0.821 nan 8.290 nan 0.000 0.524 16 S N -0.396 115.292 115.700 -0.020 0.000 2.625 16 S HA 0.761 5.231 4.470 -0.000 0.000 0.262 16 S C 0.466 175.041 174.600 -0.042 0.000 1.223 16 S CA 0.708 58.890 58.200 -0.030 0.000 0.993 16 S CB 1.554 64.736 63.200 -0.029 0.000 1.051 16 S HN 0.846 nan 8.310 nan 0.000 0.562 17 S N -0.691 114.975 115.700 -0.056 0.000 2.648 17 S HA 0.782 5.252 4.470 -0.000 0.000 0.305 17 S C -0.826 173.715 174.600 -0.099 0.000 1.094 17 S CA -0.673 57.480 58.200 -0.079 0.000 0.983 17 S CB 1.425 64.576 63.200 -0.083 0.000 1.101 17 S HN 0.842 nan 8.310 nan 0.000 0.514 18 V N 0.677 120.508 119.914 -0.139 0.000 2.962 18 V HA 0.678 4.798 4.120 -0.000 0.000 0.313 18 V C -0.790 175.178 176.094 -0.210 0.000 1.099 18 V CA -0.896 61.300 62.300 -0.172 0.000 0.971 18 V CB 1.919 33.608 31.823 -0.224 0.000 1.028 18 V HN 0.677 nan 8.190 nan 0.000 0.430 19 K N 2.123 122.402 120.400 -0.202 0.000 2.626 19 K HA 0.540 4.860 4.320 -0.000 0.000 0.223 19 K C -1.260 175.224 176.600 -0.194 0.000 0.992 19 K CA -0.241 55.910 56.287 -0.225 0.000 1.024 19 K CB 1.905 34.270 32.500 -0.226 0.000 1.225 19 K HN 0.632 nan 8.250 nan 0.000 0.498 20 V N 1.954 121.711 119.914 -0.261 0.000 2.686 20 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 20 V C 0.645 176.748 176.094 0.016 0.000 1.057 20 V CA -0.404 61.805 62.300 -0.152 0.000 1.012 20 V CB 1.539 33.221 31.823 -0.234 0.000 1.006 20 V HN 0.808 nan 8.190 nan 0.000 0.477 21 S N 2.445 118.297 115.700 0.254 0.000 2.709 21 S HA 0.820 5.290 4.470 -0.000 0.000 0.302 21 S C -0.823 174.040 174.600 0.438 0.000 1.127 21 S CA -0.724 57.738 58.200 0.437 0.000 0.905 21 S CB 2.046 65.481 63.200 0.392 0.000 1.151 21 S HN 1.121 nan 8.310 nan 0.000 0.510 22 c N 1.303 120.085 118.600 0.303 0.000 3.178 22 c HA 0.674 5.244 4.570 -0.000 0.000 0.428 22 c C -1.322 172.796 174.090 0.046 0.000 0.967 22 c CA 0.017 56.433 56.329 0.145 0.000 1.205 22 c CB 0.409 42.935 42.510 0.026 0.000 1.584 22 c HN 1.047 nan 8.230 nan 0.000 0.591 23 T N 3.971 118.527 114.554 0.003 0.000 2.879 23 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 23 T C -0.532 174.125 174.700 -0.071 0.000 0.993 23 T CA -0.189 61.875 62.100 -0.060 0.000 0.975 23 T CB 1.683 70.522 68.868 -0.048 0.000 0.981 23 T HN 0.699 nan 8.240 nan 0.000 0.439 24 S N 1.356 116.978 115.700 -0.130 0.000 2.480 24 S HA 0.323 4.793 4.470 -0.000 0.000 0.286 24 S C 1.590 176.130 174.600 -0.099 0.000 1.180 24 S CA -0.493 57.665 58.200 -0.070 0.000 1.075 24 S CB 1.060 64.300 63.200 0.066 0.000 0.996 24 S HN 0.814 nan 8.310 nan 0.000 0.487 25 S N 3.488 119.150 115.700 -0.063 0.000 2.368 25 S HA -0.126 4.343 4.470 -0.000 0.000 0.225 25 S C 0.662 175.236 174.600 -0.044 0.000 1.030 25 S CA 0.948 59.113 58.200 -0.059 0.000 0.999 25 S CB -0.610 62.555 63.200 -0.058 0.000 0.844 25 S HN 0.879 nan 8.310 nan 0.000 0.459 26 E N 1.182 121.369 120.200 -0.023 0.000 2.376 26 E HA 0.145 4.495 4.350 -0.000 0.000 0.266 26 E C 0.804 177.443 176.600 0.065 0.000 1.009 26 E CA -0.080 56.328 56.400 0.012 0.000 0.902 26 E CB 1.185 30.882 29.700 -0.005 0.000 0.972 26 E HN 0.113 nan 8.360 nan 0.000 0.439 27 V N 3.432 123.380 119.914 0.058 0.000 2.970 27 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 27 V C 1.580 177.757 176.094 0.138 0.000 1.100 27 V CA 2.079 64.419 62.300 0.067 0.000 1.122 27 V CB -0.085 31.763 31.823 0.042 0.000 0.721 27 V HN 0.907 nan 8.190 nan 0.000 0.483 28 T N -0.350 114.313 114.554 0.181 0.000 3.284 28 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 28 T C 0.789 175.713 174.700 0.374 0.000 0.944 28 T CA -0.180 62.062 62.100 0.237 0.000 0.919 28 T CB -0.694 68.320 68.868 0.244 0.000 1.089 28 T HN 0.681 nan 8.240 nan 0.000 0.576 29 F N 0.278 120.320 119.950 0.153 0.000 2.743 29 F HA 0.192 4.719 4.527 -0.000 0.000 0.297 29 F C 1.865 177.776 175.800 0.186 0.000 1.131 29 F CA -0.060 58.057 58.000 0.195 0.000 1.426 29 F CB 0.003 39.051 39.000 0.080 0.000 1.116 29 F HN 0.172 nan 8.300 nan 0.000 0.583 30 S N 0.278 116.008 115.700 0.050 0.000 2.442 30 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 30 S C 1.679 176.124 174.600 -0.258 0.000 1.007 30 S CA 1.211 59.296 58.200 -0.192 0.000 0.965 30 S CB -0.585 62.614 63.200 -0.003 0.000 0.773 30 S HN 0.595 nan 8.310 nan 0.000 0.504 31 S N -0.102 115.481 115.700 -0.195 0.000 2.602 31 S HA 0.443 4.913 4.470 -0.000 0.000 0.240 31 S C -0.298 173.943 174.600 -0.599 0.000 0.992 31 S CA -0.772 57.209 58.200 -0.365 0.000 0.971 31 S CB -0.287 62.647 63.200 -0.445 0.000 0.855 31 S HN 0.240 nan 8.310 nan 0.000 0.481 32 F N 2.040 121.921 119.950 -0.116 0.000 2.539 32 F HA 0.712 5.239 4.527 -0.000 0.000 0.328 32 F C 0.426 176.161 175.800 -0.108 0.000 1.148 32 F CA -1.116 56.846 58.000 -0.063 0.000 0.940 32 F CB 1.358 40.347 39.000 -0.019 0.000 1.194 32 F HN 0.195 nan 8.300 nan 0.000 0.438 33 A N 4.519 127.380 122.820 0.067 0.000 2.462 33 A HA 0.594 4.914 4.320 -0.000 0.000 0.243 33 A C -0.267 177.350 177.584 0.054 0.000 1.076 33 A CA -0.066 51.982 52.037 0.018 0.000 0.773 33 A CB 0.199 19.185 19.000 -0.024 0.000 1.010 33 A HN 0.771 nan 8.150 nan 0.000 0.493 34 I N 1.487 122.081 120.570 0.041 0.000 2.441 34 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 34 I C 0.240 176.391 176.117 0.057 0.000 0.994 34 I CA -0.003 61.309 61.300 0.020 0.000 1.144 34 I CB 2.088 40.090 38.000 0.004 0.000 1.314 34 I HN 0.628 nan 8.210 nan 0.000 0.445 35 S N 3.885 119.578 115.700 -0.012 0.000 2.677 35 S HA 0.580 5.050 4.470 -0.000 0.000 0.304 35 S C -1.749 172.670 174.600 -0.302 0.000 1.108 35 S CA -0.513 57.740 58.200 0.088 0.000 0.944 35 S CB 1.654 65.133 63.200 0.466 0.000 1.127 35 S HN 0.439 nan 8.310 nan 0.000 0.511 36 W N 1.288 122.597 121.300 0.015 0.000 2.499 36 W HA 0.630 5.290 4.660 -0.000 0.000 0.320 36 W C -1.203 175.306 176.519 -0.017 0.000 1.010 36 W CA -0.466 56.871 57.345 -0.013 0.000 1.267 36 W CB 1.286 30.723 29.460 -0.038 0.000 1.316 36 W HN 0.282 nan 8.180 nan 0.000 0.431 37 V N 4.410 124.444 119.914 0.201 0.000 2.680 37 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 37 V C -0.066 176.154 176.094 0.210 0.000 1.052 37 V CA -1.234 61.181 62.300 0.192 0.000 0.908 37 V CB 1.928 33.779 31.823 0.047 0.000 1.001 37 V HN 0.541 nan 8.190 nan 0.000 0.431 38 R N 3.287 123.843 120.500 0.093 0.000 2.854 38 R HA 0.859 5.199 4.340 -0.000 0.000 0.271 38 R C -1.212 175.039 176.300 -0.082 0.000 0.994 38 R CA -0.832 55.219 56.100 -0.083 0.000 0.945 38 R CB 2.289 32.301 30.300 -0.479 0.000 1.194 38 R HN 0.783 nan 8.270 nan 0.000 0.476 39 Q N 1.871 121.619 119.800 -0.087 0.000 2.271 39 Q HA 0.635 4.975 4.340 -0.000 0.000 0.268 39 Q C -1.765 174.193 176.000 -0.070 0.000 1.021 39 Q CA -0.939 54.818 55.803 -0.077 0.000 0.802 39 Q CB 2.350 31.029 28.738 -0.098 0.000 1.282 39 Q HN 0.797 nan 8.270 nan 0.000 0.431 40 A N 3.506 126.294 122.820 -0.052 0.000 2.271 40 A HA 0.724 5.044 4.320 -0.000 0.000 0.288 40 A C -2.330 175.252 177.584 -0.004 0.000 1.094 40 A CA -1.738 50.280 52.037 -0.032 0.000 0.828 40 A CB -0.138 18.855 19.000 -0.012 0.000 1.091 40 A HN 0.697 nan 8.150 nan 0.000 0.493 41 P HA 0.195 nan 4.420 nan 0.000 0.258 41 P C 0.768 178.078 177.300 0.017 0.000 1.172 41 P CA 2.118 65.225 63.100 0.011 0.000 0.762 41 P CB 0.229 31.936 31.700 0.011 0.000 0.764 42 G N 1.747 110.559 108.800 0.020 0.000 2.221 42 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.265 42 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.265 42 G C 0.073 174.995 174.900 0.037 0.000 1.041 42 G CA -0.092 45.024 45.100 0.026 0.000 0.807 42 G HN 0.569 nan 8.290 nan 0.000 0.502 43 Q N -1.547 118.279 119.800 0.043 0.000 3.323 43 Q HA 0.730 5.070 4.340 -0.000 0.000 0.329 43 Q C 0.600 176.654 176.000 0.090 0.000 0.939 43 Q CA -0.493 55.346 55.803 0.059 0.000 0.828 43 Q CB 1.084 29.848 28.738 0.043 0.000 1.564 43 Q HN 0.550 nan 8.270 nan 0.000 0.463 44 G N -0.073 108.782 108.800 0.092 0.000 3.108 44 G HA2 0.555 4.515 3.960 -0.000 0.000 0.268 44 G HA3 0.555 4.515 3.960 -0.000 0.000 0.268 44 G C -1.110 173.709 174.900 -0.136 0.000 1.361 44 G CA -0.514 44.633 45.100 0.079 0.000 1.047 44 G HN 0.133 nan 8.290 nan 0.000 0.540 45 L N 0.472 121.453 121.223 -0.402 0.000 2.371 45 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 45 L C 0.171 176.964 176.870 -0.129 0.000 1.124 45 L CA -0.028 54.444 54.840 -0.612 0.000 0.816 45 L CB 1.038 42.122 42.059 -1.625 0.000 1.129 45 L HN 0.697 nan 8.230 nan 0.000 0.448 46 E N 2.106 122.347 120.200 0.068 0.000 2.260 46 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 46 E C -1.674 175.255 176.600 0.548 0.000 0.887 46 E CA -0.685 55.959 56.400 0.408 0.000 0.777 46 E CB 1.344 31.225 29.700 0.301 0.000 1.205 46 E HN 0.482 nan 8.360 nan 0.000 0.414 47 W N 6.806 128.420 121.300 0.524 0.000 2.388 47 W HA 0.235 4.895 4.660 -0.000 0.000 0.308 47 W C -0.364 176.329 176.519 0.289 0.000 1.263 47 W CA -0.298 57.281 57.345 0.389 0.000 1.286 47 W CB 0.534 30.165 29.460 0.285 0.000 1.294 47 W HN 0.712 nan 8.180 nan 0.000 0.493 48 L N 5.093 126.161 121.223 -0.257 0.000 2.068 48 L HA 0.355 4.695 4.340 -0.000 0.000 0.204 48 L C 1.534 177.899 176.870 -0.841 0.000 1.076 48 L CA 1.904 56.399 54.840 -0.575 0.000 0.753 48 L CB -0.954 40.747 42.059 -0.596 0.000 0.910 48 L HN 0.658 nan 8.230 nan 0.000 0.439 49 G N -2.817 105.169 108.800 -1.358 0.000 2.321 49 G HA2 0.460 4.420 3.960 -0.000 0.000 0.298 49 G HA3 0.460 4.420 3.960 -0.000 0.000 0.298 49 G C -1.288 173.375 174.900 -0.396 0.000 1.385 49 G CA -0.350 43.974 45.100 -1.293 0.000 0.856 49 G HN 0.302 nan 8.290 nan 0.000 0.584 50 G N -1.423 107.367 108.800 -0.016 0.000 2.684 50 G HA2 0.785 4.745 3.960 -0.000 0.000 0.290 50 G HA3 0.785 4.745 3.960 -0.000 0.000 0.290 50 G C -1.898 173.060 174.900 0.097 0.000 1.425 50 G CA -0.346 44.900 45.100 0.243 0.000 0.822 50 G HN 1.436 nan 8.290 nan 0.000 0.482 51 I N -0.237 120.403 120.570 0.117 0.000 2.769 51 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 51 I C -0.186 175.962 176.117 0.053 0.000 1.128 51 I CA -0.637 60.703 61.300 0.067 0.000 1.031 51 I CB 2.464 40.526 38.000 0.102 0.000 1.235 51 I HN 0.469 nan 8.210 nan 0.000 0.423 52 S N 7.179 122.909 115.700 0.049 0.000 2.452 52 S HA 0.496 4.966 4.470 -0.000 0.000 0.284 52 S C -1.919 172.709 174.600 0.046 0.000 1.171 52 S CA -1.396 56.843 58.200 0.065 0.000 1.064 52 S CB 1.013 64.320 63.200 0.178 0.000 0.967 52 S HN 0.517 nan 8.310 nan 0.000 0.484 53 P HA -0.052 nan 4.420 nan 0.000 0.220 53 P C 1.289 178.535 177.300 -0.089 0.000 1.148 53 P CA 0.677 63.696 63.100 -0.134 0.000 0.803 53 P CB 0.075 31.445 31.700 -0.548 0.000 0.782 54 M N -2.566 116.968 119.600 -0.109 0.000 2.254 54 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 54 M C 0.899 176.970 176.300 -0.381 0.000 1.066 54 M CA 1.994 57.123 55.300 -0.285 0.000 1.123 54 M CB -0.249 32.114 32.600 -0.394 0.000 1.388 54 M HN -0.223 nan 8.290 nan 0.000 0.425 55 F N -1.634 118.328 119.950 0.019 0.000 2.789 55 F HA 0.443 4.970 4.527 -0.000 0.000 0.320 55 F C 1.708 177.530 175.800 0.035 0.000 1.079 55 F CA 0.370 58.390 58.000 0.033 0.000 1.205 55 F CB 0.484 39.523 39.000 0.065 0.000 1.046 55 F HN 0.255 nan 8.300 nan 0.000 0.586 56 G N 0.097 109.015 108.800 0.197 0.000 2.268 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.240 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.240 56 G C 0.433 175.406 174.900 0.122 0.000 1.010 56 G CA 0.301 45.483 45.100 0.137 0.000 0.618 56 G HN 0.220 nan 8.290 nan 0.000 0.516 57 T N 4.345 118.977 114.554 0.131 0.000 2.784 57 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 57 T C -2.042 172.675 174.700 0.028 0.000 0.942 57 T CA 0.069 62.213 62.100 0.073 0.000 1.161 57 T CB 1.973 70.867 68.868 0.044 0.000 0.885 57 T HN 0.423 nan 8.240 nan 0.000 0.534 58 P HA 0.500 nan 4.420 nan 0.000 0.289 58 P C -1.135 176.013 177.300 -0.254 0.000 1.293 58 P CA -1.120 61.875 63.100 -0.174 0.000 0.897 58 P CB 1.098 32.621 31.700 -0.294 0.000 1.166 59 N N 0.586 119.128 118.700 -0.263 0.000 2.284 59 N HA 0.496 5.236 4.740 -0.000 0.000 0.300 59 N C -1.019 174.305 175.510 -0.310 0.000 1.047 59 N CA -0.352 52.659 53.050 -0.065 0.000 0.821 59 N CB 1.081 39.772 38.487 0.341 0.000 1.337 59 N HN 0.352 nan 8.380 nan 0.000 0.482 60 Y N -0.156 120.207 120.300 0.105 0.000 2.630 60 Y HA 0.765 5.315 4.550 -0.000 0.000 0.337 60 Y C 0.199 176.116 175.900 0.030 0.000 1.051 60 Y CA -1.510 56.530 58.100 -0.099 0.000 1.121 60 Y CB 1.203 39.650 38.460 -0.022 0.000 1.299 60 Y HN 0.489 nan 8.280 nan 0.000 0.498 61 A N 0.780 123.703 122.820 0.172 0.000 2.327 61 A HA 0.226 4.546 4.320 -0.000 0.000 0.283 61 A C 0.854 178.577 177.584 0.231 0.000 1.127 61 A CA -0.605 51.606 52.037 0.289 0.000 0.810 61 A CB 0.610 19.829 19.000 0.365 0.000 1.066 61 A HN 0.932 nan 8.150 nan 0.000 0.492 62 Q N 1.369 121.260 119.800 0.151 0.000 2.082 62 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 62 Q C 1.707 177.711 176.000 0.007 0.000 1.002 62 Q CA 2.282 58.127 55.803 0.070 0.000 0.868 62 Q CB -0.397 28.362 28.738 0.035 0.000 0.931 62 Q HN 0.879 nan 8.270 nan 0.000 0.414 63 K N -0.045 120.324 120.400 -0.051 0.000 2.044 63 K HA -0.214 4.106 4.320 -0.000 0.000 0.224 63 K C 1.707 178.063 176.600 -0.407 0.000 1.056 63 K CA 2.208 58.308 56.287 -0.311 0.000 0.962 63 K CB -0.216 31.970 32.500 -0.523 0.000 0.730 63 K HN 0.156 nan 8.250 nan 0.000 0.453 64 F N 0.244 120.191 119.950 -0.005 0.000 2.727 64 F HA 0.075 4.602 4.527 -0.000 0.000 0.302 64 F C 2.033 177.766 175.800 -0.112 0.000 1.097 64 F CA -0.267 57.704 58.000 -0.049 0.000 1.330 64 F CB -0.109 38.861 39.000 -0.050 0.000 1.084 64 F HN 0.106 nan 8.300 nan 0.000 0.578 65 Q N 1.785 121.619 119.800 0.057 0.000 2.062 65 Q HA -0.259 4.081 4.340 -0.000 0.000 0.216 65 Q C 2.213 178.115 176.000 -0.164 0.000 1.052 65 Q CA 2.515 58.304 55.803 -0.022 0.000 0.910 65 Q CB -1.176 27.570 28.738 0.013 0.000 1.043 65 Q HN 0.397 nan 8.270 nan 0.000 0.425 66 G N -1.116 107.622 108.800 -0.103 0.000 3.181 66 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.219 66 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.219 66 G C 0.893 175.718 174.900 -0.125 0.000 1.182 66 G CA 0.219 45.249 45.100 -0.117 0.000 0.791 66 G HN 0.251 nan 8.290 nan 0.000 0.537 67 R N -0.112 120.312 120.500 -0.127 0.000 2.592 67 R HA 0.341 4.681 4.340 -0.000 0.000 0.439 67 R C -1.534 174.715 176.300 -0.086 0.000 0.995 67 R CA 0.163 56.218 56.100 -0.075 0.000 1.141 67 R CB 0.863 31.152 30.300 -0.018 0.000 1.495 67 R HN 0.040 nan 8.270 nan 0.000 0.579 68 V N 1.020 120.812 119.914 -0.203 0.000 2.752 68 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 68 V C -0.946 174.938 176.094 -0.350 0.000 1.133 68 V CA -0.562 61.601 62.300 -0.227 0.000 0.919 68 V CB 2.244 33.955 31.823 -0.186 0.000 1.026 68 V HN 0.324 nan 8.190 nan 0.000 0.429 69 T N 3.268 117.739 114.554 -0.139 0.000 3.008 69 T HA 0.573 4.923 4.350 -0.000 0.000 0.328 69 T C -0.683 174.091 174.700 0.124 0.000 1.020 69 T CA -0.451 61.666 62.100 0.028 0.000 1.043 69 T CB 1.165 70.025 68.868 -0.013 0.000 1.010 69 T HN 0.684 nan 8.240 nan 0.000 0.466 70 I N 2.533 123.270 120.570 0.279 0.000 2.392 70 I HA 0.801 4.971 4.170 -0.000 0.000 0.295 70 I C -0.742 175.473 176.117 0.163 0.000 0.985 70 I CA -0.259 61.121 61.300 0.133 0.000 1.221 70 I CB 1.275 39.333 38.000 0.096 0.000 1.366 70 I HN 0.875 nan 8.210 nan 0.000 0.467 71 T N 3.336 117.996 114.554 0.177 0.000 2.923 71 T HA 0.834 5.184 4.350 -0.000 0.000 0.311 71 T C -0.608 174.187 174.700 0.159 0.000 1.183 71 T CA -0.716 61.486 62.100 0.171 0.000 1.020 71 T CB 1.524 70.503 68.868 0.185 0.000 1.165 71 T HN 1.040 nan 8.240 nan 0.000 0.482 72 A N 1.344 124.241 122.820 0.129 0.000 2.325 72 A HA 0.709 5.028 4.320 -0.000 0.000 0.333 72 A C -0.434 177.209 177.584 0.098 0.000 1.155 72 A CA -0.714 51.390 52.037 0.112 0.000 0.814 72 A CB 1.053 20.152 19.000 0.164 0.000 1.206 72 A HN 0.949 nan 8.150 nan 0.000 0.482 73 D N 2.215 122.640 120.400 0.041 0.000 2.477 73 D HA 0.134 4.774 4.640 -0.000 0.000 0.239 73 D C 0.595 176.957 176.300 0.102 0.000 1.102 73 D CA -0.260 53.775 54.000 0.059 0.000 0.901 73 D CB 0.769 41.581 40.800 0.020 0.000 1.026 73 D HN 0.583 nan 8.370 nan 0.000 0.515 74 Q N 1.253 121.150 119.800 0.161 0.000 2.082 74 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 74 Q C 1.760 177.827 176.000 0.112 0.000 1.002 74 Q CA 1.576 57.513 55.803 0.223 0.000 0.868 74 Q CB -0.310 28.505 28.738 0.128 0.000 0.931 74 Q HN 0.487 nan 8.270 nan 0.000 0.414 75 S N -0.029 115.703 115.700 0.054 0.000 2.389 75 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 75 S C 1.812 176.395 174.600 -0.029 0.000 1.052 75 S CA 2.088 60.299 58.200 0.017 0.000 1.053 75 S CB -0.239 62.976 63.200 0.024 0.000 0.886 75 S HN 0.669 nan 8.310 nan 0.000 0.456 76 T N -2.703 111.809 114.554 -0.070 0.000 3.200 76 T HA 0.448 4.798 4.350 -0.000 0.000 0.284 76 T C 0.230 174.767 174.700 -0.272 0.000 1.009 76 T CA -0.276 61.752 62.100 -0.119 0.000 0.907 76 T CB -0.199 68.636 68.868 -0.056 0.000 1.120 76 T HN 0.414 nan 8.240 nan 0.000 0.534 77 R N 0.890 121.092 120.500 -0.498 0.000 3.264 77 R HA -0.111 4.229 4.340 -0.000 0.000 0.251 77 R C -1.023 174.795 176.300 -0.803 0.000 0.971 77 R CA 0.953 56.350 56.100 -1.171 0.000 0.658 77 R CB -2.570 27.231 30.300 -0.833 0.000 1.095 77 R HN 0.583 nan 8.270 nan 0.000 0.443 78 T N -0.751 113.506 114.554 -0.496 0.000 3.011 78 T HA 0.669 5.018 4.350 -0.000 0.000 0.303 78 T C -0.555 173.964 174.700 -0.303 0.000 0.997 78 T CA -0.272 61.641 62.100 -0.312 0.000 1.007 78 T CB 1.978 70.652 68.868 -0.324 0.000 1.017 78 T HN 0.344 nan 8.240 nan 0.000 0.443 79 A N 3.171 125.926 122.820 -0.108 0.000 2.304 79 A HA 0.799 5.119 4.320 -0.000 0.000 0.323 79 A C -1.214 176.469 177.584 0.165 0.000 1.195 79 A CA -0.720 51.353 52.037 0.061 0.000 0.826 79 A CB 0.603 19.773 19.000 0.283 0.000 1.184 79 A HN 0.878 nan 8.150 nan 0.000 0.496 80 Y N 2.099 122.574 120.300 0.291 0.000 2.352 80 Y HA 0.546 5.096 4.550 -0.000 0.000 0.339 80 Y C 0.327 176.106 175.900 -0.203 0.000 0.992 80 Y CA -0.819 57.325 58.100 0.073 0.000 1.100 80 Y CB 1.941 40.408 38.460 0.011 0.000 1.192 80 Y HN 0.565 nan 8.280 nan 0.000 0.458 81 M N 4.398 123.683 119.600 -0.525 0.000 2.383 81 M HA 0.306 4.786 4.480 -0.000 0.000 0.325 81 M C -1.892 174.067 176.300 -0.567 0.000 1.092 81 M CA -0.508 54.234 55.300 -0.929 0.000 0.961 81 M CB 1.514 32.819 32.600 -2.159 0.000 1.672 81 M HN 0.919 nan 8.290 nan 0.000 0.438 82 D N 5.013 125.175 120.400 -0.397 0.000 2.977 82 D HA 0.560 5.200 4.640 -0.000 0.000 0.220 82 D C -1.674 174.473 176.300 -0.255 0.000 1.267 82 D CA -0.693 53.121 54.000 -0.310 0.000 0.884 82 D CB 1.167 41.837 40.800 -0.217 0.000 1.667 82 D HN 0.660 nan 8.370 nan 0.000 0.536 83 L N -0.742 120.337 121.223 -0.239 0.000 2.341 83 L HA 0.888 5.228 4.340 -0.000 0.000 0.267 83 L C -0.527 176.281 176.870 -0.104 0.000 1.009 83 L CA -1.187 53.559 54.840 -0.155 0.000 0.819 83 L CB 1.930 43.913 42.059 -0.126 0.000 1.323 83 L HN 0.208 nan 8.230 nan 0.000 0.425 84 R N 0.183 120.643 120.500 -0.066 0.000 2.674 84 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 84 R C 0.357 176.641 176.300 -0.026 0.000 1.016 84 R CA 0.144 56.213 56.100 -0.052 0.000 1.062 84 R CB 1.526 31.794 30.300 -0.053 0.000 1.142 84 R HN 0.905 nan 8.270 nan 0.000 0.517 85 S N 0.737 116.422 115.700 -0.026 0.000 3.491 85 S HA -0.166 4.304 4.470 -0.000 0.000 0.371 85 S C -0.300 174.300 174.600 -0.001 0.000 0.980 85 S CA 0.597 58.788 58.200 -0.014 0.000 1.204 85 S CB -1.511 61.681 63.200 -0.013 0.000 0.915 85 S HN 0.420 nan 8.310 nan 0.000 0.482 86 L N 0.157 121.378 121.223 -0.002 0.000 2.367 86 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 86 L C 0.577 177.459 176.870 0.020 0.000 1.129 86 L CA -0.148 54.702 54.840 0.017 0.000 0.839 86 L CB 0.512 42.574 42.059 0.004 0.000 1.133 86 L HN 0.303 nan 8.230 nan 0.000 0.453 87 R N 1.978 122.498 120.500 0.034 0.000 3.237 87 R HA 0.480 4.820 4.340 -0.000 0.000 0.193 87 R C 1.117 177.440 176.300 0.038 0.000 1.551 87 R CA -0.214 55.902 56.100 0.028 0.000 0.855 87 R CB -0.180 30.134 30.300 0.022 0.000 2.062 87 R HN 0.728 nan 8.270 nan 0.000 0.507 88 S N 0.215 115.935 115.700 0.034 0.000 2.387 88 S HA -0.030 4.440 4.470 -0.000 0.000 0.221 88 S C 1.256 175.884 174.600 0.047 0.000 1.041 88 S CA 0.699 58.920 58.200 0.036 0.000 0.959 88 S CB 0.039 63.254 63.200 0.025 0.000 0.843 88 S HN 0.367 nan 8.310 nan 0.000 0.488 89 E N 1.311 121.539 120.200 0.046 0.000 2.505 89 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 89 E C -0.276 176.373 176.600 0.082 0.000 1.111 89 E CA 0.315 56.746 56.400 0.052 0.000 0.887 89 E CB -0.309 29.415 29.700 0.040 0.000 0.913 89 E HN 0.530 nan 8.360 nan 0.000 0.517 90 D N -1.057 119.405 120.400 0.104 0.000 2.349 90 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 90 D C -0.198 176.196 176.300 0.157 0.000 1.063 90 D CA 0.156 54.255 54.000 0.165 0.000 0.847 90 D CB 0.378 41.293 40.800 0.193 0.000 0.933 90 D HN -0.123 nan 8.370 nan 0.000 0.513 91 T N 1.569 116.180 114.554 0.095 0.000 2.759 91 T HA 0.434 4.784 4.350 -0.000 0.000 0.273 91 T C 0.117 174.835 174.700 0.029 0.000 0.938 91 T CA 0.012 62.156 62.100 0.073 0.000 1.197 91 T CB 0.037 68.934 68.868 0.047 0.000 0.887 91 T HN 0.146 nan 8.240 nan 0.000 0.540 92 A N 3.350 126.175 122.820 0.007 0.000 2.588 92 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 92 A C -0.920 176.573 177.584 -0.152 0.000 1.136 92 A CA -0.748 51.196 52.037 -0.156 0.000 0.681 92 A CB 1.282 20.031 19.000 -0.419 0.000 1.282 92 A HN 0.491 nan 8.150 nan 0.000 0.421 93 V N 0.710 120.508 119.914 -0.193 0.000 2.394 93 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 93 V C -1.329 174.616 176.094 -0.249 0.000 1.031 93 V CA -0.024 62.184 62.300 -0.153 0.000 0.881 93 V CB 0.762 32.514 31.823 -0.118 0.000 0.982 93 V HN 0.673 nan 8.190 nan 0.000 0.451 94 Y N 4.886 125.161 120.300 -0.041 0.000 2.717 94 Y HA 0.466 5.016 4.550 -0.000 0.000 0.329 94 Y C 0.090 176.040 175.900 0.084 0.000 1.017 94 Y CA -0.446 57.716 58.100 0.103 0.000 1.275 94 Y CB 0.325 38.882 38.460 0.161 0.000 1.109 94 Y HN 0.533 nan 8.280 nan 0.000 0.511 95 Y N 0.768 121.215 120.300 0.244 0.000 2.281 95 Y HA 0.324 4.874 4.550 -0.000 0.000 0.337 95 Y C 0.392 176.298 175.900 0.011 0.000 1.304 95 Y CA -0.370 57.848 58.100 0.197 0.000 1.465 95 Y CB 0.843 39.510 38.460 0.345 0.000 1.350 95 Y HN 0.445 nan 8.280 nan 0.000 0.575 96 c N 2.466 121.065 118.600 -0.001 0.000 2.571 96 c HA 0.843 5.413 4.570 -0.000 0.000 0.343 96 c C -0.802 173.019 174.090 -0.448 0.000 1.082 96 c CA -0.550 55.467 56.329 -0.520 0.000 1.339 96 c CB -1.269 40.866 42.510 -0.626 0.000 1.893 96 c HN 0.820 nan 8.230 nan 0.000 0.445 97 A N 5.783 128.231 122.820 -0.620 0.000 2.331 97 A HA 0.852 5.172 4.320 -0.000 0.000 0.320 97 A C -0.509 176.938 177.584 -0.227 0.000 1.138 97 A CA -0.583 51.044 52.037 -0.683 0.000 0.790 97 A CB 0.849 19.013 19.000 -1.393 0.000 1.206 97 A HN 0.956 nan 8.150 nan 0.000 0.470 98 R N 1.685 122.128 120.500 -0.094 0.000 2.457 98 R HA 0.638 4.978 4.340 -0.000 0.000 0.284 98 R C -0.774 175.583 176.300 0.095 0.000 1.024 98 R CA -0.050 56.081 56.100 0.051 0.000 1.025 98 R CB 0.982 31.342 30.300 0.100 0.000 1.063 98 R HN 0.621 nan 8.270 nan 0.000 0.493 99 S N 3.958 119.721 115.700 0.104 0.000 2.503 99 S HA 0.345 4.815 4.470 -0.000 0.000 0.301 99 S C -2.002 172.703 174.600 0.176 0.000 1.087 99 S CA -1.448 56.778 58.200 0.043 0.000 1.042 99 S CB 2.131 65.268 63.200 -0.105 0.000 1.043 99 S HN 0.639 nan 8.310 nan 0.000 0.489 100 P HA -0.018 nan 4.420 nan 0.000 0.226 100 P C 0.425 177.800 177.300 0.125 0.000 1.153 100 P CA 0.440 63.722 63.100 0.304 0.000 0.777 100 P CB 0.035 31.823 31.700 0.148 0.000 0.794 101 S N -0.042 115.659 115.700 0.002 0.000 2.533 101 S HA -0.012 4.458 4.470 -0.000 0.000 0.282 101 S C 1.161 175.719 174.600 -0.071 0.000 1.304 101 S CA -0.586 57.561 58.200 -0.089 0.000 1.063 101 S CB -0.115 62.964 63.200 -0.202 0.000 0.881 101 S HN 0.239 nan 8.310 nan 0.000 0.493 102 Y N 4.531 124.744 120.300 -0.145 0.000 2.439 102 Y HA 0.388 4.938 4.550 -0.000 0.000 0.292 102 Y C 0.344 176.200 175.900 -0.073 0.000 1.130 102 Y CA 0.186 58.203 58.100 -0.139 0.000 1.254 102 Y CB 0.068 38.455 38.460 -0.122 0.000 1.000 102 Y HN 0.540 nan 8.280 nan 0.000 0.554 103 I N -0.645 119.522 120.570 -0.672 0.000 2.934 103 I HA 0.386 4.556 4.170 -0.000 0.000 0.306 103 I C -1.330 174.546 176.117 -0.402 0.000 1.110 103 I CA -1.149 59.823 61.300 -0.547 0.000 1.019 103 I CB 2.133 39.639 38.000 -0.825 0.000 1.227 103 I HN 0.090 nan 8.210 nan 0.000 0.434 104 c N 4.611 123.057 118.600 -0.256 0.000 2.184 104 c HA 0.672 5.241 4.570 -0.000 0.000 0.328 104 c C 0.378 174.229 174.090 -0.399 0.000 1.081 104 c CA 0.149 56.332 56.329 -0.243 0.000 1.533 104 c CB -1.295 41.243 42.510 0.047 0.000 1.905 104 c HN 0.733 nan 8.230 nan 0.000 0.439 105 S N 2.516 117.732 115.700 -0.807 0.000 2.885 105 S HA 0.554 5.024 4.470 -0.000 0.000 0.238 105 S C -0.170 173.436 174.600 -1.657 0.000 0.766 105 S CA 0.180 57.697 58.200 -1.139 0.000 1.089 105 S CB -0.272 62.604 63.200 -0.540 0.000 1.396 105 S HN 1.502 nan 8.310 nan 0.000 0.509 106 G N -0.173 107.447 108.800 -1.968 0.000 2.316 106 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 106 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 106 G C 0.561 175.044 174.900 -0.696 0.000 1.399 106 G CA -0.003 44.246 45.100 -1.418 0.000 0.833 106 G HN 0.729 nan 8.290 nan 0.000 0.565 107 G N -0.788 107.821 108.800 -0.318 0.000 2.516 107 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.221 107 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.221 107 G C 1.958 176.737 174.900 -0.201 0.000 1.107 107 G CA 2.849 47.855 45.100 -0.156 0.000 0.747 107 G HN 1.740 nan 8.290 nan 0.000 0.567 108 T N -2.204 112.196 114.554 -0.257 0.000 2.759 108 T HA -0.183 4.166 4.350 -0.000 0.000 0.269 108 T C 1.666 176.211 174.700 -0.259 0.000 1.042 108 T CA 0.908 62.873 62.100 -0.226 0.000 1.140 108 T CB -0.854 67.872 68.868 -0.237 0.000 0.864 108 T HN 0.140 nan 8.240 nan 0.000 0.455 109 c N 4.129 122.511 118.600 -0.365 0.000 2.551 109 c HA 0.613 5.182 4.570 -0.000 0.000 0.378 109 c C 0.535 174.265 174.090 -0.599 0.000 1.101 109 c CA -0.888 55.175 56.329 -0.443 0.000 1.360 109 c CB -2.469 39.753 42.510 -0.481 0.000 1.895 109 c HN 0.522 nan 8.230 nan 0.000 0.540 110 V N 5.672 125.284 119.914 -0.503 0.000 2.769 110 V HA 0.714 4.834 4.120 -0.000 0.000 0.312 110 V C -0.756 175.041 176.094 -0.494 0.000 1.061 110 V CA -0.761 61.225 62.300 -0.523 0.000 0.931 110 V CB 1.699 33.445 31.823 -0.127 0.000 1.010 110 V HN 0.492 nan 8.190 nan 0.000 0.433 111 F N 4.950 124.921 119.950 0.034 0.000 2.377 111 F HA 0.397 4.924 4.527 -0.000 0.000 0.360 111 F C 1.153 176.953 175.800 0.001 0.000 1.147 111 F CA -0.813 57.150 58.000 -0.062 0.000 1.170 111 F CB 0.457 39.322 39.000 -0.225 0.000 1.339 111 F HN 0.777 nan 8.300 nan 0.000 0.552 112 D N 0.262 120.673 120.400 0.019 0.000 2.162 112 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 112 D C 0.021 176.142 176.300 -0.298 0.000 0.967 112 D CA 1.188 55.069 54.000 -0.198 0.000 0.840 112 D CB -0.361 40.238 40.800 -0.335 0.000 0.972 112 D HN 0.521 nan 8.370 nan 0.000 0.482 113 H N -2.474 116.684 119.070 0.147 0.000 2.851 113 H HA 0.532 5.088 4.556 -0.000 0.000 0.372 113 H C -1.241 174.143 175.328 0.093 0.000 1.158 113 H CA -1.066 55.091 56.048 0.182 0.000 1.159 113 H CB 1.345 31.148 29.762 0.068 0.000 1.757 113 H HN -0.070 nan 8.280 nan 0.000 0.546 114 W N 0.700 122.088 121.300 0.146 0.000 2.844 114 W HA 0.577 5.237 4.660 -0.000 0.000 0.340 114 W C 0.512 177.086 176.519 0.092 0.000 1.093 114 W CA -0.936 56.460 57.345 0.086 0.000 1.212 114 W CB 1.356 30.845 29.460 0.047 0.000 1.422 114 W HN 0.775 nan 8.180 nan 0.000 0.515 115 G N 1.090 110.062 108.800 0.286 0.000 2.616 115 G HA2 0.226 4.186 3.960 -0.000 0.000 0.268 115 G HA3 0.226 4.186 3.960 -0.000 0.000 0.268 115 G C 0.744 175.807 174.900 0.271 0.000 1.213 115 G CA -0.310 44.904 45.100 0.191 0.000 0.926 115 G HN 0.546 nan 8.290 nan 0.000 0.523 116 Q N -0.474 119.414 119.800 0.147 0.000 2.172 116 Q HA 0.208 4.548 4.340 -0.000 0.000 0.200 116 Q C 0.813 176.822 176.000 0.015 0.000 0.964 116 Q CA 1.258 57.139 55.803 0.128 0.000 0.855 116 Q CB 0.008 28.792 28.738 0.076 0.000 0.918 116 Q HN 1.734 nan 8.270 nan 0.000 0.444 117 G N 0.594 109.301 108.800 -0.155 0.000 3.239 117 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.666 117 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.666 117 G C -1.015 173.762 174.900 -0.205 0.000 1.313 117 G CA -0.338 44.447 45.100 -0.525 0.000 1.001 117 G HN 0.079 nan 8.290 nan 0.000 0.573 118 T N 3.211 117.714 114.554 -0.084 0.000 2.738 118 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 118 T C 0.430 175.178 174.700 0.079 0.000 0.962 118 T CA -0.307 61.821 62.100 0.047 0.000 0.972 118 T CB 1.193 70.149 68.868 0.147 0.000 0.928 118 T HN 0.753 nan 8.240 nan 0.000 0.474 119 L N 6.131 127.378 121.223 0.039 0.000 2.349 119 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 119 L C -0.747 176.184 176.870 0.100 0.000 1.115 119 L CA 0.020 54.894 54.840 0.056 0.000 0.820 119 L CB 0.732 42.802 42.059 0.017 0.000 1.135 119 L HN 0.379 nan 8.230 nan 0.000 0.445 120 V N 3.830 123.836 119.914 0.153 0.000 2.531 120 V HA 0.562 4.681 4.120 -0.000 0.000 0.301 120 V C -0.362 175.795 176.094 0.104 0.000 1.034 120 V CA -0.552 61.832 62.300 0.139 0.000 0.865 120 V CB 1.917 33.869 31.823 0.215 0.000 0.995 120 V HN 0.858 nan 8.190 nan 0.000 0.424 121 T N 3.540 118.131 114.554 0.062 0.000 2.809 121 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 121 T C -0.350 174.373 174.700 0.037 0.000 0.992 121 T CA -0.533 61.595 62.100 0.046 0.000 0.957 121 T CB 1.648 70.534 68.868 0.030 0.000 0.942 121 T HN 0.341 nan 8.240 nan 0.000 0.439 122 V N 3.551 123.488 119.914 0.039 0.000 2.353 122 V HA 0.209 4.329 4.120 -0.000 0.000 0.264 122 V C 1.290 177.396 176.094 0.020 0.000 1.049 122 V CA -0.554 61.763 62.300 0.028 0.000 0.896 122 V CB 0.544 32.387 31.823 0.034 0.000 1.025 122 V HN 1.102 nan 8.190 nan 0.000 0.475 123 S N 2.529 118.237 115.700 0.013 0.000 2.803 123 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 123 S C 0.616 175.220 174.600 0.008 0.000 0.953 123 S CA 0.317 58.523 58.200 0.010 0.000 0.983 123 S CB -0.377 62.827 63.200 0.007 0.000 0.784 123 S HN 1.125 nan 8.310 nan 0.000 0.498 124 S N -1.186 114.519 115.700 0.009 0.000 3.654 124 S HA 0.203 4.673 4.470 -0.000 0.000 0.640 124 S C 0.186 174.789 174.600 0.004 0.000 2.223 124 S CA 0.428 58.633 58.200 0.007 0.000 2.391 124 S CB -1.210 61.994 63.200 0.008 0.000 0.328 124 S HN 1.950 nan 8.310 nan 0.000 1.790 140 Q N 6.456 126.292 119.800 0.060 0.000 2.337 140 Q HA 0.642 4.982 4.340 -0.000 0.000 0.264 140 Q C -2.666 173.380 176.000 0.077 0.000 1.007 140 Q CA -1.329 54.509 55.803 0.058 0.000 0.727 140 Q CB 1.574 30.334 28.738 0.036 0.000 1.256 140 Q HN 0.685 nan 8.270 nan 0.000 0.467 141 P HA 0.363 nan 4.420 nan 0.000 0.274 141 P C 0.078 177.426 177.300 0.081 0.000 1.246 141 P CA -0.331 62.837 63.100 0.114 0.000 0.795 141 P CB 1.271 33.047 31.700 0.127 0.000 1.006 142 G N -0.160 108.687 108.800 0.079 0.000 2.921 142 G HA2 0.275 4.235 3.960 -0.000 0.000 0.213 142 G HA3 0.275 4.235 3.960 -0.000 0.000 0.213 142 G C 0.000 174.911 174.900 0.017 0.000 1.143 142 G CA 0.182 45.301 45.100 0.033 0.000 0.764 142 G HN 0.299 nan 8.290 nan 0.000 0.542 143 L N 0.300 121.546 121.223 0.039 0.000 2.333 143 L HA 0.564 4.904 4.340 -0.000 0.000 0.263 143 L C -0.396 176.498 176.870 0.040 0.000 1.014 143 L CA -0.651 54.201 54.840 0.021 0.000 0.820 143 L CB 2.082 44.142 42.059 0.000 0.000 1.352 143 L HN -0.220 nan 8.230 nan 0.000 0.421 144 T N 2.406 116.978 114.554 0.030 0.000 2.781 144 T HA 0.554 4.904 4.350 -0.000 0.000 0.305 144 T C -0.366 174.367 174.700 0.055 0.000 1.001 144 T CA -0.455 61.669 62.100 0.041 0.000 0.950 144 T CB 0.330 69.218 68.868 0.034 0.000 0.955 144 T HN 0.406 nan 8.240 nan 0.000 0.471 145 Q N 3.530 123.369 119.800 0.067 0.000 2.365 145 Q HA 0.481 4.821 4.340 -0.000 0.000 0.269 145 Q C -2.453 173.584 176.000 0.061 0.000 1.061 145 Q CA -2.383 53.472 55.803 0.086 0.000 0.816 145 Q CB 1.773 30.579 28.738 0.112 0.000 1.325 145 Q HN 0.379 nan 8.270 nan 0.000 0.446 146 P HA 0.119 nan 4.420 nan 0.000 0.274 146 P C -2.348 174.968 177.300 0.026 0.000 1.231 146 P CA -1.287 61.834 63.100 0.035 0.000 0.790 146 P CB 0.799 32.515 31.700 0.027 0.000 0.951 147 P HA 0.046 nan 4.420 nan 0.000 0.222 147 P C -0.133 177.167 177.300 0.001 0.000 1.157 147 P CA 0.847 63.952 63.100 0.008 0.000 0.816 147 P CB 0.353 32.060 31.700 0.012 0.000 0.813 148 S N -0.861 114.840 115.700 0.002 0.000 2.547 148 S HA 0.548 5.018 4.470 -0.000 0.000 0.281 148 S C -0.913 173.681 174.600 -0.010 0.000 1.118 148 S CA -0.607 57.591 58.200 -0.003 0.000 0.947 148 S CB 2.301 65.501 63.200 -0.000 0.000 1.053 148 S HN -0.281 nan 8.310 nan 0.000 0.482 149 V N 1.905 121.807 119.914 -0.020 0.000 2.638 149 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 149 V C -0.613 175.459 176.094 -0.035 0.000 1.052 149 V CA -0.673 61.605 62.300 -0.035 0.000 0.885 149 V CB 2.019 33.805 31.823 -0.061 0.000 0.999 149 V HN 0.885 nan 8.190 nan 0.000 0.424 150 S N 4.631 120.312 115.700 -0.032 0.000 2.519 150 S HA 0.754 5.223 4.470 -0.000 0.000 0.309 150 S C -0.814 173.765 174.600 -0.036 0.000 1.100 150 S CA -0.967 57.216 58.200 -0.027 0.000 1.059 150 S CB 1.595 64.785 63.200 -0.016 0.000 1.008 150 S HN 0.617 nan 8.310 nan 0.000 0.478 151 K N 1.394 121.770 120.400 -0.040 0.000 2.525 151 K HA 0.443 4.763 4.320 -0.000 0.000 0.254 151 K C 0.088 176.664 176.600 -0.039 0.000 0.934 151 K CA -0.574 55.684 56.287 -0.047 0.000 0.802 151 K CB 2.144 34.602 32.500 -0.070 0.000 1.295 151 K HN 0.795 nan 8.250 nan 0.000 0.433 152 G N 1.829 110.608 108.800 -0.035 0.000 2.544 152 G HA2 0.195 4.155 3.960 -0.000 0.000 0.242 152 G HA3 0.195 4.155 3.960 -0.000 0.000 0.242 152 G C 0.239 175.120 174.900 -0.031 0.000 1.247 152 G CA -0.535 44.548 45.100 -0.027 0.000 0.840 152 G HN 0.522 nan 8.290 nan 0.000 0.578 153 L N 0.751 121.961 121.223 -0.022 0.000 2.628 153 L HA -0.077 4.263 4.340 -0.000 0.000 0.292 153 L C 1.469 178.321 176.870 -0.030 0.000 1.250 153 L CA 0.734 55.561 54.840 -0.021 0.000 0.892 153 L CB 0.238 42.290 42.059 -0.012 0.000 1.138 153 L HN 0.908 nan 8.230 nan 0.000 0.502 154 R N 0.256 120.734 120.500 -0.036 0.000 3.951 154 R HA -0.192 4.147 4.340 -0.000 0.000 0.352 154 R C 0.135 176.404 176.300 -0.052 0.000 1.178 154 R CA 0.707 56.783 56.100 -0.041 0.000 0.949 154 R CB -1.180 29.102 30.300 -0.029 0.000 1.452 154 R HN 0.650 nan 8.270 nan 0.000 0.540 155 Q N -0.442 119.321 119.800 -0.062 0.000 2.681 155 Q HA 0.402 4.742 4.340 -0.000 0.000 0.174 155 Q C 0.090 176.034 176.000 -0.093 0.000 1.063 155 Q CA -0.160 55.602 55.803 -0.068 0.000 0.880 155 Q CB 0.671 29.372 28.738 -0.062 0.000 3.009 155 Q HN 0.015 nan 8.270 nan 0.000 0.427 156 T N 0.571 115.066 114.554 -0.099 0.000 2.879 156 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 156 T C -1.162 173.457 174.700 -0.135 0.000 0.993 156 T CA -0.468 61.555 62.100 -0.128 0.000 0.975 156 T CB 1.370 70.171 68.868 -0.111 0.000 0.981 156 T HN 0.559 nan 8.240 nan 0.000 0.439 157 A N 2.726 125.438 122.820 -0.180 0.000 2.303 157 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 157 A C 0.118 177.577 177.584 -0.208 0.000 1.149 157 A CA -0.517 51.406 52.037 -0.189 0.000 0.822 157 A CB 0.711 19.572 19.000 -0.232 0.000 1.131 157 A HN 0.669 nan 8.150 nan 0.000 0.493 158 T N 2.453 116.901 114.554 -0.176 0.000 2.847 158 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 158 T C -0.878 173.718 174.700 -0.173 0.000 0.998 158 T CA -0.057 61.939 62.100 -0.173 0.000 0.967 158 T CB 0.267 69.070 68.868 -0.108 0.000 0.954 158 T HN 0.400 nan 8.240 nan 0.000 0.441 159 L N 3.957 125.027 121.223 -0.255 0.000 2.307 159 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 159 L C 0.890 177.738 176.870 -0.037 0.000 1.023 159 L CA -0.520 54.192 54.840 -0.213 0.000 0.810 159 L CB 1.651 43.443 42.059 -0.446 0.000 1.231 159 L HN 0.678 nan 8.230 nan 0.000 0.423 160 T N -1.114 113.514 114.554 0.124 0.000 2.912 160 T HA 0.645 4.995 4.350 -0.000 0.000 0.288 160 T C -0.678 174.213 174.700 0.318 0.000 1.030 160 T CA -0.800 61.440 62.100 0.234 0.000 1.020 160 T CB 1.725 70.663 68.868 0.118 0.000 1.056 160 T HN 0.665 nan 8.240 nan 0.000 0.480 161 c N 2.868 121.633 118.600 0.276 0.000 2.432 161 c HA 0.745 5.315 4.570 -0.000 0.000 0.334 161 c C -0.174 173.954 174.090 0.064 0.000 1.155 161 c CA -0.077 56.322 56.329 0.117 0.000 1.335 161 c CB 0.011 42.475 42.510 -0.077 0.000 1.964 161 c HN 1.094 nan 8.230 nan 0.000 0.444 162 T N 4.168 118.747 114.554 0.042 0.000 2.918 162 T HA 0.895 5.245 4.350 -0.000 0.000 0.286 162 T C 0.309 175.014 174.700 0.007 0.000 1.026 162 T CA -0.044 62.073 62.100 0.028 0.000 1.031 162 T CB 1.763 70.651 68.868 0.032 0.000 1.046 162 T HN 1.160 nan 8.240 nan 0.000 0.479 163 G N 1.287 110.087 108.800 0.001 0.000 2.749 163 G HA2 0.514 4.474 3.960 -0.000 0.000 0.300 163 G HA3 0.514 4.474 3.960 -0.000 0.000 0.300 163 G C -0.280 174.616 174.900 -0.007 0.000 1.352 163 G CA -0.810 44.284 45.100 -0.010 0.000 0.789 163 G HN 0.678 nan 8.290 nan 0.000 0.509 164 N N -1.556 117.137 118.700 -0.013 0.000 1.785 164 N HA 0.462 5.202 4.740 -0.000 0.000 0.230 164 N C 1.113 176.617 175.510 -0.010 0.000 1.188 164 N CA 1.031 54.075 53.050 -0.009 0.000 0.977 164 N CB 0.399 38.880 38.487 -0.011 0.000 1.309 164 N HN 0.470 nan 8.380 nan 0.000 0.396 165 S N -2.626 113.067 115.700 -0.011 0.000 2.692 165 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 165 S C 0.750 175.346 174.600 -0.007 0.000 1.080 165 S CA -0.514 57.682 58.200 -0.006 0.000 1.058 165 S CB -0.472 62.727 63.200 -0.003 0.000 0.982 165 S HN 0.370 nan 8.310 nan 0.000 0.534 166 N N 2.702 121.392 118.700 -0.016 0.000 2.453 166 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 166 N C 0.800 176.291 175.510 -0.031 0.000 1.041 166 N CA 1.415 54.453 53.050 -0.021 0.000 0.900 166 N CB -0.133 38.331 38.487 -0.037 0.000 0.961 166 N HN 0.719 nan 8.380 nan 0.000 0.443 167 N N -0.690 117.988 118.700 -0.036 0.000 2.599 167 N HA 0.039 4.779 4.740 -0.000 0.000 0.147 167 N C 1.425 176.921 175.510 -0.023 0.000 1.447 167 N CA -0.143 52.883 53.050 -0.040 0.000 1.107 167 N CB -0.369 38.072 38.487 -0.077 0.000 1.169 167 N HN -0.288 nan 8.380 nan 0.000 0.388 168 V N 0.881 120.776 119.914 -0.031 0.000 2.282 168 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 168 V C 2.538 178.628 176.094 -0.008 0.000 1.057 168 V CA 2.390 64.676 62.300 -0.025 0.000 1.032 168 V CB -1.714 30.094 31.823 -0.024 0.000 0.645 168 V HN 0.699 nan 8.190 nan 0.000 0.447 169 G N -0.568 108.230 108.800 -0.004 0.000 2.545 169 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.222 169 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.222 169 G C 1.474 176.376 174.900 0.004 0.000 1.126 169 G CA 1.882 46.983 45.100 0.002 0.000 0.754 169 G HN 0.587 nan 8.290 nan 0.000 0.583 170 N N -1.415 117.287 118.700 0.004 0.000 2.591 170 N HA 0.018 4.758 4.740 -0.000 0.000 0.200 170 N C 2.174 177.687 175.510 0.005 0.000 1.040 170 N CA 0.386 53.440 53.050 0.007 0.000 0.911 170 N CB 0.097 38.592 38.487 0.013 0.000 1.259 170 N HN 0.061 nan 8.380 nan 0.000 0.438 171 Q N 0.231 120.037 119.800 0.010 0.000 2.311 171 Q HA 0.253 4.593 4.340 -0.000 0.000 0.203 171 Q C 0.876 176.870 176.000 -0.011 0.000 0.954 171 Q CA 0.874 56.679 55.803 0.004 0.000 0.885 171 Q CB -0.171 28.587 28.738 0.035 0.000 0.963 171 Q HN 0.421 nan 8.270 nan 0.000 0.471 172 G N 0.426 109.221 108.800 -0.007 0.000 2.660 172 G HA2 0.138 4.098 3.960 -0.000 0.000 0.247 172 G HA3 0.138 4.098 3.960 -0.000 0.000 0.247 172 G C -1.159 173.725 174.900 -0.026 0.000 1.328 172 G CA -0.415 44.683 45.100 -0.004 0.000 0.884 172 G HN 0.671 nan 8.290 nan 0.000 0.531 173 A N -1.183 121.620 122.820 -0.029 0.000 2.491 173 A HA 0.999 5.319 4.320 -0.000 0.000 0.293 173 A C -0.045 177.478 177.584 -0.102 0.000 1.047 173 A CA 0.735 52.714 52.037 -0.096 0.000 0.735 173 A CB 1.063 19.977 19.000 -0.143 0.000 1.281 173 A HN 2.609 nan 8.150 nan 0.000 0.398 174 A N 1.414 124.164 122.820 -0.117 0.000 2.324 174 A HA 0.756 5.076 4.320 -0.000 0.000 0.330 174 A C -0.906 176.630 177.584 -0.080 0.000 1.165 174 A CA -0.411 51.610 52.037 -0.028 0.000 0.813 174 A CB 0.416 19.430 19.000 0.023 0.000 1.197 174 A HN 0.853 nan 8.150 nan 0.000 0.484 175 W N 0.876 122.243 121.300 0.111 0.000 2.436 175 W HA 0.672 5.332 4.660 -0.000 0.000 0.347 175 W C -0.316 176.289 176.519 0.143 0.000 1.136 175 W CA -0.318 57.117 57.345 0.150 0.000 1.286 175 W CB 1.332 30.878 29.460 0.144 0.000 1.253 175 W HN 0.454 nan 8.180 nan 0.000 0.617 176 L N 1.475 122.998 121.223 0.501 0.000 2.445 176 L HA 0.367 4.707 4.340 -0.000 0.000 0.262 176 L C -0.465 176.482 176.870 0.130 0.000 0.974 176 L CA -1.093 53.898 54.840 0.253 0.000 0.822 176 L CB 2.183 44.374 42.059 0.221 0.000 1.339 176 L HN 0.350 nan 8.230 nan 0.000 0.409 177 Q N 2.520 122.233 119.800 -0.145 0.000 2.274 177 Q HA 0.494 4.834 4.340 -0.000 0.000 0.260 177 Q C -1.403 174.323 176.000 -0.456 0.000 0.974 177 Q CA -0.613 54.882 55.803 -0.512 0.000 0.876 177 Q CB 2.439 30.860 28.738 -0.529 0.000 1.297 177 Q HN 0.619 nan 8.270 nan 0.000 0.446 178 Q N 2.488 121.973 119.800 -0.526 0.000 2.295 178 Q HA 0.269 4.608 4.340 -0.000 0.000 0.259 178 Q C -1.875 173.926 176.000 -0.331 0.000 0.966 178 Q CA -0.418 55.173 55.803 -0.353 0.000 0.763 178 Q CB 1.141 29.750 28.738 -0.216 0.000 1.283 178 Q HN 0.752 nan 8.270 nan 0.000 0.445 179 H N 1.817 120.825 119.070 -0.102 0.000 2.548 179 H HA 0.133 4.689 4.556 -0.000 0.000 0.331 179 H C -0.464 174.820 175.328 -0.075 0.000 1.093 179 H CA -0.425 55.609 56.048 -0.023 0.000 1.367 179 H CB 1.278 31.134 29.762 0.157 0.000 1.455 179 H HN 0.555 nan 8.280 nan 0.000 0.519 180 Q N 2.618 122.446 119.800 0.047 0.000 2.586 180 Q HA -0.012 4.328 4.340 -0.000 0.000 0.312 180 Q C 1.001 176.908 176.000 -0.156 0.000 1.165 180 Q CA 1.182 56.963 55.803 -0.036 0.000 1.065 180 Q CB -0.733 27.997 28.738 -0.013 0.000 1.054 180 Q HN 0.956 nan 8.270 nan 0.000 0.408 181 G N 3.062 111.763 108.800 -0.165 0.000 2.339 181 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 181 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 181 G C -0.223 174.528 174.900 -0.248 0.000 1.015 181 G CA 0.033 44.984 45.100 -0.247 0.000 0.635 181 G HN 0.765 nan 8.290 nan 0.000 0.499 182 H N 2.613 121.706 119.070 0.038 0.000 2.499 182 H HA 0.562 5.117 4.556 -0.000 0.000 0.352 182 H C -1.962 173.350 175.328 -0.027 0.000 1.237 182 H CA -1.255 54.810 56.048 0.029 0.000 1.343 182 H CB 1.181 30.951 29.762 0.013 0.000 1.578 182 H HN 0.240 nan 8.280 nan 0.000 0.577 183 P HA 0.113 nan 4.420 nan 0.000 0.274 183 P C -2.668 174.373 177.300 -0.433 0.000 1.256 183 P CA -1.691 61.271 63.100 -0.231 0.000 0.795 183 P CB 0.109 31.833 31.700 0.040 0.000 1.038 184 P HA 0.217 nan 4.420 nan 0.000 0.293 184 P C -0.461 176.442 177.300 -0.663 0.000 1.300 184 P CA -0.263 62.343 63.100 -0.823 0.000 0.792 184 P CB 0.373 31.399 31.700 -1.123 0.000 0.925 185 K N 2.752 122.961 120.400 -0.318 0.000 2.126 185 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 185 K C -0.027 176.521 176.600 -0.087 0.000 1.007 185 K CA -0.980 55.220 56.287 -0.145 0.000 0.928 185 K CB 0.517 32.950 32.500 -0.112 0.000 1.013 185 K HN 0.412 nan 8.250 nan 0.000 0.473 186 L N 2.622 123.842 121.223 -0.005 0.000 2.276 186 L HA 0.151 4.491 4.340 -0.000 0.000 0.286 186 L C 0.721 177.540 176.870 -0.084 0.000 1.061 186 L CA 0.037 54.878 54.840 0.001 0.000 0.807 186 L CB 0.412 42.455 42.059 -0.026 0.000 1.177 186 L HN 0.604 nan 8.230 nan 0.000 0.429 187 L N 2.628 123.839 121.223 -0.020 0.000 2.316 187 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 187 L C 0.653 177.514 176.870 -0.015 0.000 1.070 187 L CA 0.515 55.338 54.840 -0.028 0.000 0.820 187 L CB -0.155 41.949 42.059 0.074 0.000 0.992 187 L HN 0.761 nan 8.230 nan 0.000 0.466 188 S N -1.729 113.986 115.700 0.025 0.000 2.546 188 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 188 S C -1.039 173.520 174.600 -0.069 0.000 1.121 188 S CA -0.713 57.499 58.200 0.021 0.000 0.887 188 S CB 1.398 64.723 63.200 0.208 0.000 1.094 188 S HN 0.051 nan 8.310 nan 0.000 0.474 189 Y N 1.836 122.188 120.300 0.086 0.000 2.298 189 Y HA 0.444 4.994 4.550 -0.000 0.000 0.329 189 Y C 2.234 178.157 175.900 0.038 0.000 1.293 189 Y CA -0.474 57.651 58.100 0.042 0.000 1.388 189 Y CB 0.553 39.025 38.460 0.020 0.000 1.309 189 Y HN 0.864 nan 8.280 nan 0.000 0.544 190 R N 1.726 122.338 120.500 0.185 0.000 2.165 190 R HA -0.283 4.057 4.340 -0.000 0.000 0.254 190 R C 0.582 176.935 176.300 0.088 0.000 1.153 190 R CA 2.264 58.411 56.100 0.079 0.000 0.971 190 R CB -0.475 29.836 30.300 0.019 0.000 0.878 190 R HN 0.909 nan 8.270 nan 0.000 0.449 191 N N -0.276 118.491 118.700 0.112 0.000 2.376 191 N HA -0.013 4.727 4.740 -0.000 0.000 0.249 191 N C -0.532 175.043 175.510 0.110 0.000 1.140 191 N CA 0.179 53.279 53.050 0.082 0.000 0.870 191 N CB 0.353 38.866 38.487 0.044 0.000 1.124 191 N HN 0.187 nan 8.380 nan 0.000 0.505 192 N N -0.176 118.608 118.700 0.140 0.000 2.951 192 N HA -0.153 4.587 4.740 -0.000 0.000 0.213 192 N C -1.088 174.513 175.510 0.152 0.000 0.877 192 N CA 1.427 54.561 53.050 0.140 0.000 1.042 192 N CB -1.272 37.277 38.487 0.103 0.000 1.005 192 N HN 0.492 nan 8.380 nan 0.000 0.604 193 D N 1.151 121.664 120.400 0.187 0.000 2.345 193 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 193 D C 0.983 177.430 176.300 0.245 0.000 1.108 193 D CA -0.050 54.074 54.000 0.207 0.000 0.894 193 D CB 0.599 41.522 40.800 0.206 0.000 1.203 193 D HN 0.350 nan 8.370 nan 0.000 0.430 194 R N 1.723 122.322 120.500 0.165 0.000 2.457 194 R HA 0.630 4.970 4.340 -0.000 0.000 0.284 194 R C -2.422 173.947 176.300 0.115 0.000 1.024 194 R CA -1.328 54.825 56.100 0.088 0.000 1.025 194 R CB 0.530 30.874 30.300 0.073 0.000 1.063 194 R HN 0.176 nan 8.270 nan 0.000 0.493 195 P HA 0.219 nan 4.420 nan 0.000 0.302 195 P C 0.039 177.376 177.300 0.062 0.000 1.307 195 P CA -0.681 62.466 63.100 0.078 0.000 0.754 195 P CB 0.660 32.306 31.700 -0.091 0.000 1.298 196 S N -0.164 115.581 115.700 0.075 0.000 2.354 196 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 196 S C 2.143 176.764 174.600 0.036 0.000 1.035 196 S CA 1.826 60.064 58.200 0.063 0.000 1.037 196 S CB -1.550 61.693 63.200 0.071 0.000 0.956 196 S HN 0.785 nan 8.310 nan 0.000 0.428 197 G N 1.782 110.594 108.800 0.020 0.000 2.501 197 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 197 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 197 G C 0.457 175.350 174.900 -0.012 0.000 1.114 197 G CA 0.340 45.442 45.100 0.003 0.000 0.757 197 G HN 0.326 nan 8.290 nan 0.000 0.559 198 I N 2.189 122.747 120.570 -0.020 0.000 2.416 198 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 198 I C 0.941 177.084 176.117 0.043 0.000 1.051 198 I CA -1.084 60.189 61.300 -0.046 0.000 1.375 198 I CB 0.489 38.443 38.000 -0.076 0.000 1.407 198 I HN 0.071 nan 8.210 nan 0.000 0.516 199 S N 4.535 120.297 115.700 0.103 0.000 2.579 199 S HA 0.076 4.546 4.470 -0.000 0.000 0.275 199 S C 1.010 175.728 174.600 0.197 0.000 1.345 199 S CA -0.541 57.758 58.200 0.164 0.000 1.031 199 S CB 0.655 63.981 63.200 0.209 0.000 0.892 199 S HN 0.633 nan 8.310 nan 0.000 0.529 200 E N 1.090 121.363 120.200 0.121 0.000 2.401 200 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 200 E C 1.755 178.399 176.600 0.073 0.000 1.023 200 E CA 0.700 57.154 56.400 0.091 0.000 0.859 200 E CB -0.244 29.488 29.700 0.053 0.000 0.780 200 E HN 0.677 nan 8.360 nan 0.000 0.523 201 R N 0.133 120.680 120.500 0.079 0.000 2.127 201 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 201 R C -0.248 175.903 176.300 -0.249 0.000 1.134 201 R CA 0.780 56.828 56.100 -0.086 0.000 0.975 201 R CB -0.113 30.104 30.300 -0.138 0.000 0.865 201 R HN 0.217 nan 8.270 nan 0.000 0.447 202 F N 0.277 120.207 119.950 -0.033 0.000 2.350 202 F HA 0.176 4.703 4.527 -0.000 0.000 0.365 202 F C 0.182 175.954 175.800 -0.047 0.000 1.122 202 F CA -0.433 57.534 58.000 -0.056 0.000 1.139 202 F CB 1.638 40.619 39.000 -0.032 0.000 1.220 202 F HN -0.194 nan 8.300 nan 0.000 0.499 203 S N 3.495 119.208 115.700 0.021 0.000 2.474 203 S HA 0.803 5.273 4.470 -0.000 0.000 0.321 203 S C -0.267 174.334 174.600 0.002 0.000 1.080 203 S CA -0.596 57.615 58.200 0.018 0.000 1.106 203 S CB 0.497 63.686 63.200 -0.018 0.000 0.984 203 S HN 0.688 nan 8.310 nan 0.000 0.464 204 A N 3.800 126.654 122.820 0.056 0.000 2.302 204 A HA 0.820 5.140 4.320 -0.000 0.000 0.285 204 A C 0.225 177.868 177.584 0.097 0.000 1.105 204 A CA -0.490 51.600 52.037 0.089 0.000 0.816 204 A CB 1.020 20.137 19.000 0.195 0.000 1.067 204 A HN 0.853 nan 8.150 nan 0.000 0.489 205 S N -0.651 115.125 115.700 0.128 0.000 2.552 205 S HA 0.596 5.066 4.470 -0.000 0.000 0.272 205 S C -0.965 173.719 174.600 0.140 0.000 1.150 205 S CA -0.706 57.561 58.200 0.111 0.000 0.849 205 S CB 1.289 64.527 63.200 0.063 0.000 1.113 205 S HN 0.942 nan 8.310 nan 0.000 0.458 206 R N 1.399 121.962 120.500 0.106 0.000 2.599 206 R HA 0.711 5.051 4.340 -0.000 0.000 0.295 206 R C -1.500 174.837 176.300 0.062 0.000 0.963 206 R CA -0.361 55.795 56.100 0.094 0.000 0.883 206 R CB 1.745 32.093 30.300 0.080 0.000 1.171 206 R HN 0.478 nan 8.270 nan 0.000 0.450 207 S N 2.706 118.439 115.700 0.056 0.000 2.733 207 S HA 0.532 5.002 4.470 -0.000 0.000 0.307 207 S C 0.332 174.951 174.600 0.033 0.000 1.127 207 S CA 0.525 58.748 58.200 0.039 0.000 1.097 207 S CB 1.070 64.290 63.200 0.033 0.000 1.003 207 S HN 1.047 nan 8.310 nan 0.000 0.477 208 G N 5.424 114.240 108.800 0.026 0.000 2.602 208 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.310 208 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.310 208 G C 0.561 175.472 174.900 0.019 0.000 1.183 208 G CA 0.727 45.839 45.100 0.020 0.000 0.979 208 G HN 0.622 nan 8.290 nan 0.000 0.545 209 N N 1.288 119.999 118.700 0.018 0.000 2.280 209 N HA 0.304 5.044 4.740 -0.000 0.000 0.192 209 N C 0.082 175.603 175.510 0.019 0.000 1.109 209 N CA 1.034 54.092 53.050 0.014 0.000 0.855 209 N CB 0.617 39.110 38.487 0.010 0.000 0.974 209 N HN 0.493 nan 8.380 nan 0.000 0.482 210 T N 0.016 114.590 114.554 0.032 0.000 2.841 210 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 210 T C -0.879 173.865 174.700 0.075 0.000 1.000 210 T CA -0.690 61.439 62.100 0.049 0.000 0.977 210 T CB 1.982 70.881 68.868 0.052 0.000 0.979 210 T HN 0.026 nan 8.240 nan 0.000 0.446 211 A N 2.434 125.317 122.820 0.105 0.000 2.318 211 A HA 0.786 5.106 4.320 -0.000 0.000 0.324 211 A C -0.233 177.563 177.584 0.353 0.000 1.170 211 A CA -0.607 51.541 52.037 0.184 0.000 0.810 211 A CB 0.908 19.980 19.000 0.120 0.000 1.198 211 A HN 0.678 nan 8.150 nan 0.000 0.484 212 S N 1.095 116.988 115.700 0.322 0.000 2.532 212 S HA 0.560 5.030 4.470 -0.000 0.000 0.299 212 S C -1.026 173.628 174.600 0.090 0.000 1.105 212 S CA -0.437 57.901 58.200 0.229 0.000 1.018 212 S CB 1.368 64.621 63.200 0.088 0.000 1.021 212 S HN 0.891 nan 8.310 nan 0.000 0.483 213 L N 4.157 125.211 121.223 -0.281 0.000 2.280 213 L HA 0.651 4.991 4.340 -0.000 0.000 0.287 213 L C -0.124 176.493 176.870 -0.421 0.000 1.023 213 L CA 0.014 54.519 54.840 -0.559 0.000 0.819 213 L CB 0.849 42.042 42.059 -1.443 0.000 1.212 213 L HN 0.703 nan 8.230 nan 0.000 0.420 214 T N 3.663 118.059 114.554 -0.263 0.000 2.795 214 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 214 T C -0.032 174.493 174.700 -0.293 0.000 0.980 214 T CA -0.497 61.454 62.100 -0.248 0.000 1.012 214 T CB 0.813 69.585 68.868 -0.160 0.000 0.936 214 T HN 0.508 nan 8.240 nan 0.000 0.457 215 I N 3.118 123.465 120.570 -0.373 0.000 2.389 215 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 215 I C 0.955 176.843 176.117 -0.382 0.000 0.999 215 I CA -1.011 59.971 61.300 -0.531 0.000 1.129 215 I CB 1.722 39.274 38.000 -0.747 0.000 1.288 215 I HN 0.771 nan 8.210 nan 0.000 0.444 216 T N 1.387 115.741 114.554 -0.333 0.000 2.771 216 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 216 T C 1.214 175.788 174.700 -0.211 0.000 1.005 216 T CA -0.102 61.867 62.100 -0.218 0.000 0.944 216 T CB 0.692 69.469 68.868 -0.152 0.000 1.147 216 T HN 1.017 nan 8.240 nan 0.000 0.534 217 G N 0.492 109.211 108.800 -0.135 0.000 2.424 217 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.290 217 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.290 217 G C 0.034 174.875 174.900 -0.097 0.000 0.912 217 G CA 0.104 45.145 45.100 -0.099 0.000 1.142 217 G HN 0.814 nan 8.290 nan 0.000 0.501 218 L N -0.249 120.911 121.223 -0.105 0.000 2.584 218 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 218 L C 0.886 177.736 176.870 -0.034 0.000 1.195 218 L CA 0.610 55.398 54.840 -0.086 0.000 0.920 218 L CB 0.570 42.578 42.059 -0.085 0.000 1.173 218 L HN 0.549 nan 8.230 nan 0.000 0.489 219 Q N 5.713 125.512 119.800 -0.002 0.000 2.387 219 Q HA 0.333 4.673 4.340 -0.000 0.000 0.273 219 Q C -1.690 174.342 176.000 0.053 0.000 1.089 219 Q CA -1.824 53.995 55.803 0.026 0.000 0.824 219 Q CB 2.415 31.178 28.738 0.042 0.000 1.367 219 Q HN 0.234 nan 8.270 nan 0.000 0.443 220 P HA -0.237 nan 4.420 nan 0.000 0.218 220 P C 0.139 177.500 177.300 0.102 0.000 1.150 220 P CA 1.425 64.562 63.100 0.061 0.000 0.841 220 P CB 0.448 32.174 31.700 0.042 0.000 0.784 221 E N 0.107 120.376 120.200 0.116 0.000 2.077 221 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 221 E C 1.716 178.506 176.600 0.317 0.000 0.989 221 E CA 1.188 57.692 56.400 0.173 0.000 0.800 221 E CB -1.087 28.696 29.700 0.138 0.000 0.746 221 E HN 0.266 nan 8.360 nan 0.000 0.452 222 D N 0.788 121.353 120.400 0.276 0.000 2.239 222 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 222 D C 0.471 176.961 176.300 0.316 0.000 0.993 222 D CA 0.782 54.988 54.000 0.343 0.000 0.874 222 D CB -0.363 40.564 40.800 0.212 0.000 0.922 222 D HN 0.324 nan 8.370 nan 0.000 0.464 223 E N 0.274 120.611 120.200 0.229 0.000 2.161 223 E HA 0.290 4.640 4.350 -0.000 0.000 0.263 223 E C -0.523 176.166 176.600 0.149 0.000 1.185 223 E CA -0.383 56.124 56.400 0.179 0.000 0.938 223 E CB 0.050 29.824 29.700 0.123 0.000 1.023 223 E HN 0.162 nan 8.360 nan 0.000 0.433 224 A N 4.489 127.371 122.820 0.104 0.000 2.594 224 A HA 0.371 4.690 4.320 -0.000 0.000 0.307 224 A C -1.328 176.217 177.584 -0.064 0.000 1.203 224 A CA -0.883 51.083 52.037 -0.119 0.000 0.644 224 A CB 1.149 19.781 19.000 -0.613 0.000 1.349 224 A HN 0.589 nan 8.150 nan 0.000 0.510 225 D N 0.128 120.401 120.400 -0.212 0.000 2.177 225 D HA 0.558 5.198 4.640 -0.000 0.000 0.247 225 D C -1.648 174.457 176.300 -0.325 0.000 1.063 225 D CA 0.641 54.543 54.000 -0.164 0.000 0.867 225 D CB 1.127 41.839 40.800 -0.147 0.000 1.168 225 D HN 0.335 nan 8.370 nan 0.000 0.445 226 Y N 1.285 121.454 120.300 -0.218 0.000 2.364 226 Y HA 0.321 4.870 4.550 -0.000 0.000 0.340 226 Y C -0.496 175.356 175.900 -0.080 0.000 0.975 226 Y CA -0.782 57.299 58.100 -0.032 0.000 1.089 226 Y CB 1.246 39.739 38.460 0.055 0.000 1.192 226 Y HN 0.254 nan 8.280 nan 0.000 0.454 227 Y N 1.881 122.394 120.300 0.355 0.000 2.393 227 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 227 Y C 0.253 176.234 175.900 0.135 0.000 0.988 227 Y CA -1.230 57.010 58.100 0.234 0.000 1.078 227 Y CB 1.384 39.907 38.460 0.105 0.000 1.203 227 Y HN 0.766 nan 8.280 nan 0.000 0.453 228 c N 0.700 119.221 118.600 -0.132 0.000 2.349 228 c HA 0.980 5.550 4.570 -0.000 0.000 0.361 228 c C -0.017 174.003 174.090 -0.117 0.000 1.189 228 c CA -0.659 55.303 56.329 -0.613 0.000 2.155 228 c CB 0.855 42.582 42.510 -1.305 0.000 2.336 228 c HN 0.973 nan 8.230 nan 0.000 0.540 229 S N 0.648 116.253 115.700 -0.158 0.000 2.565 229 S HA 0.873 5.343 4.470 -0.000 0.000 0.274 229 S C -0.760 173.748 174.600 -0.153 0.000 1.144 229 S CA 0.035 58.174 58.200 -0.101 0.000 0.849 229 S CB 1.295 64.511 63.200 0.027 0.000 1.103 229 S HN 1.459 nan 8.310 nan 0.000 0.455 230 T N -0.142 114.299 114.554 -0.187 0.000 2.646 230 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 230 T C -1.684 172.946 174.700 -0.116 0.000 1.363 230 T CA -0.884 61.136 62.100 -0.133 0.000 1.056 230 T CB 0.257 69.081 68.868 -0.075 0.000 1.779 230 T HN 0.852 nan 8.240 nan 0.000 0.459 231 W N 2.023 123.161 121.300 -0.270 0.000 2.417 231 W HA 0.473 5.133 4.660 -0.000 0.000 0.317 231 W C -1.169 175.245 176.519 -0.176 0.000 1.121 231 W CA 0.034 57.220 57.345 -0.265 0.000 1.208 231 W CB 1.121 30.433 29.460 -0.248 0.000 1.253 231 W HN 0.596 nan 8.180 nan 0.000 0.533 232 D N 2.730 122.736 120.400 -0.656 0.000 2.280 232 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 232 D C 0.831 176.843 176.300 -0.479 0.000 1.082 232 D CA 0.002 53.744 54.000 -0.430 0.000 0.834 232 D CB 1.829 42.420 40.800 -0.349 0.000 1.100 232 D HN 0.308 nan 8.370 nan 0.000 0.486 233 S N 1.955 117.579 115.700 -0.128 0.000 2.370 233 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 233 S C 2.016 176.590 174.600 -0.043 0.000 1.033 233 S CA 1.619 59.824 58.200 0.008 0.000 1.011 233 S CB -0.100 63.131 63.200 0.052 0.000 0.852 233 S HN 0.692 nan 8.310 nan 0.000 0.457 234 S N 1.526 117.178 115.700 -0.080 0.000 2.414 234 S HA 0.136 4.606 4.470 -0.000 0.000 0.227 234 S C 1.638 176.192 174.600 -0.077 0.000 1.022 234 S CA 0.518 58.684 58.200 -0.056 0.000 0.958 234 S CB -0.466 62.707 63.200 -0.046 0.000 0.797 234 S HN 0.456 nan 8.310 nan 0.000 0.493 235 L N 1.046 122.177 121.223 -0.153 0.000 2.529 235 L HA 0.291 4.631 4.340 -0.000 0.000 0.223 235 L C 0.477 177.239 176.870 -0.181 0.000 1.113 235 L CA -0.075 54.678 54.840 -0.145 0.000 0.861 235 L CB -0.470 41.491 42.059 -0.163 0.000 1.012 235 L HN 0.163 nan 8.230 nan 0.000 0.461 236 S N 0.733 116.258 115.700 -0.292 0.000 3.484 236 S HA -0.062 4.408 4.470 -0.000 0.000 0.384 236 S C 0.036 174.264 174.600 -0.619 0.000 0.932 236 S CA 0.468 58.506 58.200 -0.270 0.000 1.293 236 S CB -1.069 62.209 63.200 0.130 0.000 0.919 236 S HN 0.622 nan 8.310 nan 0.000 0.540 237 A N 0.360 122.219 122.820 -1.602 0.000 2.599 237 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 237 A C -0.360 176.400 177.584 -1.373 0.000 1.055 237 A CA -0.588 50.773 52.037 -1.127 0.000 0.683 237 A CB 1.026 19.965 19.000 -0.102 0.000 1.278 237 A HN 0.547 nan 8.150 nan 0.000 0.412 238 V N 1.020 120.206 119.914 -1.213 0.000 2.811 238 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 238 V C 0.124 175.911 176.094 -0.511 0.000 1.063 238 V CA 0.610 62.416 62.300 -0.824 0.000 1.088 238 V CB 1.314 32.438 31.823 -1.165 0.000 0.982 238 V HN 1.468 nan 8.190 nan 0.000 0.485 239 V N 2.677 122.276 119.914 -0.524 0.000 2.623 239 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 239 V C -0.979 174.861 176.094 -0.424 0.000 1.054 239 V CA -0.865 61.227 62.300 -0.348 0.000 0.882 239 V CB 1.377 33.074 31.823 -0.210 0.000 1.002 239 V HN 0.513 nan 8.190 nan 0.000 0.424 240 F N 2.410 122.411 119.950 0.085 0.000 2.440 240 F HA 0.904 5.431 4.527 -0.000 0.000 0.328 240 F C 1.299 177.156 175.800 0.094 0.000 1.070 240 F CA -0.007 58.053 58.000 0.100 0.000 1.011 240 F CB 1.647 40.721 39.000 0.123 0.000 1.226 240 F HN 0.835 nan 8.300 nan 0.000 0.491 241 G N -0.267 108.718 108.800 0.308 0.000 2.543 241 G HA2 0.400 4.360 3.960 -0.000 0.000 0.290 241 G HA3 0.400 4.360 3.960 -0.000 0.000 0.290 241 G C 0.960 176.020 174.900 0.266 0.000 1.310 241 G CA -0.363 44.855 45.100 0.198 0.000 1.025 241 G HN 0.893 nan 8.290 nan 0.000 0.502 242 G N -1.346 107.552 108.800 0.163 0.000 2.471 242 G HA2 0.412 4.372 3.960 -0.000 0.000 0.219 242 G HA3 0.412 4.372 3.960 -0.000 0.000 0.219 242 G C 1.056 176.021 174.900 0.109 0.000 1.125 242 G CA 1.088 46.275 45.100 0.146 0.000 0.775 242 G HN 2.046 nan 8.290 nan 0.000 0.548 243 G N -1.798 106.968 108.800 -0.057 0.000 2.777 243 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 243 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 243 G C -0.270 174.499 174.900 -0.219 0.000 1.177 243 G CA 0.112 44.881 45.100 -0.553 0.000 0.775 243 G HN 1.213 nan 8.290 nan 0.000 0.613 244 T N 1.178 115.628 114.554 -0.174 0.000 2.965 244 T HA 0.564 4.914 4.350 -0.000 0.000 0.306 244 T C -0.141 174.561 174.700 0.002 0.000 0.991 244 T CA -0.603 61.477 62.100 -0.033 0.000 1.001 244 T CB 1.231 70.120 68.868 0.035 0.000 0.984 244 T HN 0.692 nan 8.240 nan 0.000 0.446 245 K N 4.832 125.229 120.400 -0.006 0.000 2.310 245 K HA 0.256 4.576 4.320 -0.000 0.000 0.290 245 K C -0.597 176.024 176.600 0.034 0.000 1.077 245 K CA -0.618 55.683 56.287 0.022 0.000 0.922 245 K CB 0.439 32.943 32.500 0.006 0.000 1.057 245 K HN 0.639 nan 8.250 nan 0.000 0.479 246 L N 4.854 126.122 121.223 0.076 0.000 2.276 246 L HA 0.324 4.664 4.340 -0.000 0.000 0.286 246 L C -0.184 176.713 176.870 0.044 0.000 1.061 246 L CA 0.165 55.023 54.840 0.031 0.000 0.807 246 L CB 1.126 43.183 42.059 -0.003 0.000 1.177 246 L HN 0.687 nan 8.230 nan 0.000 0.429 247 T N 1.647 116.210 114.554 0.016 0.000 2.950 247 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 247 T C 0.461 175.165 174.700 0.007 0.000 1.035 247 T CA -0.207 61.906 62.100 0.021 0.000 1.028 247 T CB 1.694 70.570 68.868 0.014 0.000 1.109 247 T HN 0.355 nan 8.240 nan 0.000 0.514 248 V N -0.391 119.530 119.914 0.012 0.000 3.141 248 V HA 0.300 4.420 4.120 -0.000 0.000 0.225 248 V C 0.976 177.069 176.094 -0.001 0.000 1.352 248 V CA -0.259 62.042 62.300 0.001 0.000 1.316 248 V CB -0.771 31.058 31.823 0.010 0.000 1.126 248 V HN 0.677 nan 8.190 nan 0.000 0.493 249 L N 0.000 121.226 121.223 0.006 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.842 54.840 0.003 0.000 0.813 249 L CB 0.000 42.063 42.059 0.006 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502