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 3p9x_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRVAIFASGS GTNAEAIIQS QKAGQLPCEV ALLITDKPGA KVVERVKVHE DATA SEQUENCE IPVCALDPKT YPSKEAYEIE VVQQLKEKQI DFVVLAGYMR LVGPTLLGAY DATA SEQUENCE EGRIVNIHPS LLPAFPGLHA IEQAIRANVK VTGVTIHYVD EGMDTGPIIA DATA SEQUENCE QEAVSIEEED TLETLTTKIQ AVEHRLYPAT LHKLLSKAEN LYFQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.482 176.600 -0.197 0.000 0.988 2 K CA 0.000 56.068 56.287 -0.366 0.000 0.838 2 K CB 0.000 31.952 32.500 -0.913 0.000 1.064 3 R N 1.424 121.971 120.500 0.079 0.000 2.437 3 R HA 0.566 4.904 4.340 -0.003 0.000 0.310 3 R C -0.595 175.818 176.300 0.188 0.000 0.955 3 R CA -0.874 55.284 56.100 0.096 0.000 0.851 3 R CB 2.185 32.540 30.300 0.091 0.000 1.161 3 R HN 0.096 nan 8.270 nan 0.000 0.446 4 V N 2.196 122.180 119.914 0.116 0.000 2.513 4 V HA 0.657 4.775 4.120 -0.003 0.000 0.299 4 V C -0.239 175.889 176.094 0.057 0.000 1.035 4 V CA -0.676 61.704 62.300 0.134 0.000 0.889 4 V CB 1.831 33.726 31.823 0.120 0.000 0.988 4 V HN 0.917 nan 8.190 nan 0.000 0.440 5 A N 5.718 128.562 122.820 0.041 0.000 2.324 5 A HA 0.880 5.198 4.320 -0.003 0.000 0.330 5 A C -0.734 176.886 177.584 0.061 0.000 1.165 5 A CA -0.566 51.481 52.037 0.018 0.000 0.813 5 A CB 0.740 19.738 19.000 -0.004 0.000 1.197 5 A HN 0.737 nan 8.150 nan 0.000 0.484 6 I N 1.186 121.783 120.570 0.045 0.000 2.441 6 I HA 0.358 4.527 4.170 -0.003 0.000 0.295 6 I C -1.147 175.056 176.117 0.143 0.000 0.994 6 I CA -0.200 61.156 61.300 0.092 0.000 1.144 6 I CB 1.668 39.681 38.000 0.020 0.000 1.314 6 I HN 0.589 nan 8.210 nan 0.000 0.445 7 F N 4.800 124.688 119.950 -0.103 0.000 2.388 7 F HA 0.727 5.253 4.527 -0.002 0.000 0.358 7 F C 0.410 176.246 175.800 0.060 0.000 1.122 7 F CA -0.465 57.485 58.000 -0.084 0.000 1.056 7 F CB 1.621 40.424 39.000 -0.328 0.000 1.155 7 F HN 0.506 nan 8.300 nan 0.000 0.461 8 A N 2.379 125.329 122.820 0.216 0.000 2.609 8 A HA 0.806 5.124 4.320 -0.003 0.000 0.291 8 A C -1.230 176.445 177.584 0.152 0.000 1.096 8 A CA -0.619 51.532 52.037 0.190 0.000 0.684 8 A CB 2.107 21.182 19.000 0.125 0.000 1.282 8 A HN 0.562 nan 8.150 nan 0.000 0.412 9 S N -1.277 114.501 115.700 0.130 0.000 2.625 9 S HA 0.758 5.226 4.470 -0.003 0.000 0.271 9 S C 0.560 175.205 174.600 0.074 0.000 1.161 9 S CA 0.882 59.138 58.200 0.093 0.000 0.820 9 S CB 0.945 64.200 63.200 0.091 0.000 1.137 9 S HN 2.900 nan 8.310 nan 0.000 0.470 10 G N 2.347 111.181 108.800 0.057 0.000 2.543 10 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.286 10 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.286 10 G C 1.197 176.125 174.900 0.048 0.000 1.153 10 G CA 0.996 46.125 45.100 0.049 0.000 0.968 10 G HN 1.434 nan 8.290 nan 0.000 0.544 11 S N 0.803 116.534 115.700 0.052 0.000 2.377 11 S HA 0.307 4.776 4.470 -0.003 0.000 0.223 11 S C 2.122 176.750 174.600 0.046 0.000 1.030 11 S CA 1.948 60.177 58.200 0.048 0.000 0.970 11 S CB -0.815 62.417 63.200 0.054 0.000 0.830 11 S HN 2.681 nan 8.310 nan 0.000 0.473 12 G N 0.815 109.651 108.800 0.059 0.000 2.198 12 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.257 12 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.257 12 G C 0.734 175.652 174.900 0.029 0.000 1.042 12 G CA 1.194 46.325 45.100 0.053 0.000 0.791 12 G HN 0.756 nan 8.290 nan 0.000 0.502 13 T N -2.834 111.743 114.554 0.038 0.000 2.904 13 T HA -0.070 4.278 4.350 -0.003 0.000 0.267 13 T C 1.989 176.615 174.700 -0.124 0.000 1.059 13 T CA 1.533 63.596 62.100 -0.061 0.000 1.137 13 T CB -0.129 68.739 68.868 -0.000 0.000 0.879 13 T HN 0.279 nan 8.240 nan 0.000 0.467 14 N N 1.977 120.733 118.700 0.092 0.000 2.142 14 N HA 0.079 4.817 4.740 -0.003 0.000 0.186 14 N C 2.310 177.853 175.510 0.055 0.000 1.023 14 N CA 1.454 54.601 53.050 0.162 0.000 0.852 14 N CB -0.655 38.007 38.487 0.290 0.000 0.998 14 N HN 0.610 nan 8.380 nan 0.000 0.424 15 A N 1.131 123.972 122.820 0.035 0.000 1.902 15 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 15 A C 2.192 179.744 177.584 -0.055 0.000 1.181 15 A CA 1.769 53.800 52.037 -0.010 0.000 0.623 15 A CB -0.556 18.450 19.000 0.010 0.000 0.818 15 A HN 0.295 nan 8.150 nan 0.000 0.443 16 E N 0.350 120.513 120.200 -0.061 0.000 2.085 16 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 16 E C 1.982 178.516 176.600 -0.109 0.000 0.994 16 E CA 1.746 58.095 56.400 -0.085 0.000 0.801 16 E CB -0.488 29.164 29.700 -0.080 0.000 0.743 16 E HN 0.475 nan 8.360 nan 0.000 0.453 17 A N 0.171 122.915 122.820 -0.127 0.000 1.930 17 A HA -0.100 4.219 4.320 -0.003 0.000 0.217 17 A C 2.332 179.879 177.584 -0.062 0.000 1.175 17 A CA 1.405 53.387 52.037 -0.092 0.000 0.627 17 A CB -0.616 18.349 19.000 -0.059 0.000 0.815 17 A HN 0.354 nan 8.150 nan 0.000 0.443 18 I N -0.403 120.123 120.570 -0.073 0.000 2.202 18 I HA -0.236 3.932 4.170 -0.003 0.000 0.242 18 I C 2.266 178.317 176.117 -0.111 0.000 1.091 18 I CA 1.218 62.459 61.300 -0.099 0.000 1.368 18 I CB -0.263 37.651 38.000 -0.144 0.000 1.058 18 I HN 0.289 nan 8.210 nan 0.000 0.410 19 I N 0.063 120.549 120.570 -0.140 0.000 2.226 19 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 19 I C 2.605 178.617 176.117 -0.176 0.000 1.100 19 I CA 1.144 62.319 61.300 -0.207 0.000 1.374 19 I CB -0.429 37.365 38.000 -0.343 0.000 1.057 19 I HN 0.303 nan 8.210 nan 0.000 0.413 20 Q N -0.022 119.702 119.800 -0.127 0.000 2.135 20 Q HA -0.210 4.129 4.340 -0.003 0.000 0.204 20 Q C 2.422 178.385 176.000 -0.062 0.000 0.981 20 Q CA 1.860 57.617 55.803 -0.077 0.000 0.856 20 Q CB -0.575 28.130 28.738 -0.054 0.000 0.902 20 Q HN 0.425 nan 8.270 nan 0.000 0.425 21 S N 0.358 116.021 115.700 -0.062 0.000 2.382 21 S HA -0.205 4.264 4.470 -0.003 0.000 0.228 21 S C 1.892 176.460 174.600 -0.054 0.000 1.027 21 S CA 1.520 59.689 58.200 -0.052 0.000 0.991 21 S CB -0.019 63.156 63.200 -0.042 0.000 0.823 21 S HN 0.432 nan 8.310 nan 0.000 0.469 22 Q N 0.242 120.002 119.800 -0.067 0.000 2.061 22 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 22 Q C 1.837 177.805 176.000 -0.054 0.000 0.984 22 Q CA 1.345 57.110 55.803 -0.064 0.000 0.846 22 Q CB -0.134 28.552 28.738 -0.086 0.000 0.902 22 Q HN 0.286 nan 8.270 nan 0.000 0.421 23 K N 0.063 120.428 120.400 -0.058 0.000 2.209 23 K HA -0.095 4.224 4.320 -0.003 0.000 0.204 23 K C 1.787 178.371 176.600 -0.027 0.000 1.048 23 K CA 1.130 57.397 56.287 -0.034 0.000 0.940 23 K CB -0.339 32.148 32.500 -0.022 0.000 0.729 23 K HN 0.324 nan 8.250 nan 0.000 0.451 24 A N 0.030 122.830 122.820 -0.034 0.000 2.119 24 A HA 0.170 4.488 4.320 -0.003 0.000 0.216 24 A C 1.437 179.000 177.584 -0.036 0.000 1.152 24 A CA 1.304 53.321 52.037 -0.033 0.000 0.708 24 A CB -0.239 18.737 19.000 -0.040 0.000 0.805 24 A HN 0.379 nan 8.150 nan 0.000 0.460 25 G N -1.898 106.881 108.800 -0.034 0.000 2.131 25 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.223 25 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.223 25 G C 0.735 175.618 174.900 -0.027 0.000 0.990 25 G CA 0.538 45.622 45.100 -0.027 0.000 0.671 25 G HN 0.356 nan 8.290 nan 0.000 0.521 26 Q N -1.208 118.563 119.800 -0.047 0.000 2.349 26 Q HA 0.304 4.643 4.340 -0.003 0.000 0.209 26 Q C 1.333 177.377 176.000 0.074 0.000 0.920 26 Q CA 0.243 55.996 55.803 -0.084 0.000 0.901 26 Q CB 0.346 28.971 28.738 -0.189 0.000 1.021 26 Q HN 0.599 nan 8.270 nan 0.000 0.519 27 L N 3.750 124.993 121.223 0.032 0.000 2.319 27 L HA 0.185 4.523 4.340 -0.003 0.000 0.280 27 L C -1.931 174.945 176.870 0.011 0.000 1.099 27 L CA -1.272 53.591 54.840 0.038 0.000 0.828 27 L CB 1.001 43.047 42.059 -0.022 0.000 1.150 27 L HN -0.093 nan 8.230 nan 0.000 0.442 28 P HA 0.146 nan 4.420 nan 0.000 0.249 28 P C -0.925 176.248 177.300 -0.213 0.000 1.544 28 P CA -0.125 62.934 63.100 -0.068 0.000 0.932 28 P CB -0.251 31.423 31.700 -0.045 0.000 1.524 29 C N -3.405 115.777 119.300 -0.197 0.000 3.340 29 C HA 0.676 5.135 4.460 -0.003 0.000 0.333 29 C C -0.691 174.206 174.990 -0.155 0.000 1.464 29 C CA -1.136 57.711 59.018 -0.285 0.000 1.337 29 C CB 1.752 29.284 27.740 -0.347 0.000 1.740 29 C HN 0.156 nan 8.230 nan 0.000 0.450 30 E N 0.473 120.592 120.200 -0.135 0.000 2.171 30 E HA 0.552 4.900 4.350 -0.003 0.000 0.271 30 E C -1.118 175.452 176.600 -0.051 0.000 0.916 30 E CA -0.376 55.975 56.400 -0.082 0.000 0.774 30 E CB 1.976 31.633 29.700 -0.071 0.000 1.128 30 E HN 0.601 nan 8.360 nan 0.000 0.403 31 V N 4.002 123.885 119.914 -0.053 0.000 2.446 31 V HA 0.137 4.255 4.120 -0.003 0.000 0.276 31 V C 0.852 176.929 176.094 -0.028 0.000 1.030 31 V CA 0.712 62.987 62.300 -0.041 0.000 1.033 31 V CB 0.628 32.410 31.823 -0.068 0.000 0.993 31 V HN 0.809 nan 8.190 nan 0.000 0.477 32 A N 5.305 128.116 122.820 -0.014 0.000 2.324 32 A HA 0.636 4.954 4.320 -0.003 0.000 0.220 32 A C -0.004 177.570 177.584 -0.017 0.000 1.209 32 A CA 0.154 52.186 52.037 -0.009 0.000 0.918 32 A CB 0.443 19.447 19.000 0.006 0.000 0.959 32 A HN 0.664 nan 8.150 nan 0.000 0.507 33 L N -0.866 120.339 121.223 -0.029 0.000 2.591 33 L HA 0.635 4.973 4.340 -0.003 0.000 0.257 33 L C -2.063 174.762 176.870 -0.075 0.000 0.935 33 L CA -0.524 54.283 54.840 -0.054 0.000 0.873 33 L CB 2.010 44.027 42.059 -0.070 0.000 1.397 33 L HN 0.115 nan 8.230 nan 0.000 0.414 34 L N 5.143 126.312 121.223 -0.090 0.000 2.313 34 L HA 0.706 5.044 4.340 -0.003 0.000 0.283 34 L C -1.270 175.477 176.870 -0.206 0.000 1.013 34 L CA -0.024 54.746 54.840 -0.117 0.000 0.816 34 L CB 1.302 43.325 42.059 -0.060 0.000 1.236 34 L HN 0.552 nan 8.230 nan 0.000 0.419 35 I N 4.805 125.141 120.570 -0.391 0.000 2.354 35 I HA 0.460 4.628 4.170 -0.003 0.000 0.292 35 I C 0.143 176.084 176.117 -0.293 0.000 0.989 35 I CA -0.210 60.788 61.300 -0.503 0.000 1.188 35 I CB 1.705 39.056 38.000 -1.083 0.000 1.342 35 I HN 0.667 nan 8.210 nan 0.000 0.457 36 T N 2.503 116.995 114.554 -0.103 0.000 2.838 36 T HA 0.211 4.560 4.350 -0.003 0.000 0.292 36 T C 0.264 175.011 174.700 0.079 0.000 1.113 36 T CA -0.501 61.613 62.100 0.023 0.000 1.008 36 T CB 1.590 70.469 68.868 0.019 0.000 1.259 36 T HN 0.729 nan 8.240 nan 0.000 0.520 37 D N 0.579 121.035 120.400 0.092 0.000 2.277 37 D HA 0.107 4.745 4.640 -0.003 0.000 0.209 37 D C 0.390 176.724 176.300 0.057 0.000 0.970 37 D CA 0.544 54.593 54.000 0.081 0.000 0.874 37 D CB 0.215 41.047 40.800 0.054 0.000 0.982 37 D HN 0.676 nan 8.370 nan 0.000 0.504 38 K N -0.538 119.889 120.400 0.045 0.000 2.498 38 K HA 0.486 4.804 4.320 -0.003 0.000 0.254 38 K C -2.629 173.988 176.600 0.028 0.000 0.933 38 K CA -1.570 54.738 56.287 0.034 0.000 0.806 38 K CB 2.693 35.208 32.500 0.026 0.000 1.301 38 K HN -0.397 nan 8.250 nan 0.000 0.432 39 P HA -0.090 nan 4.420 nan 0.000 0.217 39 P C 0.565 177.875 177.300 0.016 0.000 1.150 39 P CA 1.034 64.144 63.100 0.018 0.000 0.832 39 P CB 0.063 31.772 31.700 0.015 0.000 0.787 40 G N -0.494 108.316 108.800 0.016 0.000 3.343 40 G HA2 0.483 4.441 3.960 -0.003 0.000 0.264 40 G HA3 0.483 4.441 3.960 -0.003 0.000 0.264 40 G C -0.308 174.602 174.900 0.017 0.000 0.884 40 G CA 0.198 45.307 45.100 0.014 0.000 1.916 40 G HN 0.394 nan 8.290 nan 0.000 0.618 41 A N 1.245 124.076 122.820 0.019 0.000 2.572 41 A HA 0.667 4.986 4.320 -0.003 0.000 0.295 41 A C 0.903 178.501 177.584 0.022 0.000 1.072 41 A CA -0.721 51.330 52.037 0.023 0.000 0.691 41 A CB 1.288 20.305 19.000 0.029 0.000 1.291 41 A HN 0.252 nan 8.150 nan 0.000 0.404 42 K N 0.451 120.865 120.400 0.024 0.000 2.147 42 K HA -0.098 4.220 4.320 -0.003 0.000 0.205 42 K C 1.713 178.329 176.600 0.026 0.000 1.049 42 K CA 1.448 57.749 56.287 0.023 0.000 0.936 42 K CB -0.098 32.416 32.500 0.023 0.000 0.722 42 K HN 0.482 nan 8.250 nan 0.000 0.446 43 V N 1.058 120.991 119.914 0.031 0.000 2.407 43 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 43 V C 2.010 178.122 176.094 0.030 0.000 1.055 43 V CA 1.500 63.821 62.300 0.034 0.000 1.049 43 V CB -0.020 31.828 31.823 0.042 0.000 0.662 43 V HN 0.063 nan 8.190 nan 0.000 0.455 44 V N 0.170 120.100 119.914 0.025 0.000 2.307 44 V HA -0.251 3.868 4.120 -0.003 0.000 0.245 44 V C 2.417 178.523 176.094 0.021 0.000 1.045 44 V CA 2.432 64.743 62.300 0.020 0.000 1.024 44 V CB -0.797 31.035 31.823 0.016 0.000 0.651 44 V HN 0.643 nan 8.190 nan 0.000 0.449 45 E N 0.052 120.263 120.200 0.018 0.000 2.049 45 E HA -0.267 4.082 4.350 -0.003 0.000 0.198 45 E C 2.458 179.071 176.600 0.022 0.000 1.007 45 E CA 1.533 57.941 56.400 0.013 0.000 0.809 45 E CB -0.271 29.435 29.700 0.010 0.000 0.749 45 E HN 0.510 nan 8.360 nan 0.000 0.450 46 R N 0.325 120.847 120.500 0.037 0.000 2.096 46 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 46 R C 2.375 178.759 176.300 0.140 0.000 1.127 46 R CA 1.094 57.236 56.100 0.070 0.000 0.968 46 R CB -0.172 30.162 30.300 0.058 0.000 0.861 46 R HN 0.087 nan 8.270 nan 0.000 0.440 47 V N 0.930 120.902 119.914 0.096 0.000 2.446 47 V HA -0.136 3.982 4.120 -0.003 0.000 0.244 47 V C 2.198 178.354 176.094 0.103 0.000 1.039 47 V CA 1.257 63.623 62.300 0.109 0.000 1.045 47 V CB -0.253 31.595 31.823 0.042 0.000 0.681 47 V HN 0.152 nan 8.190 nan 0.000 0.459 48 K N 0.767 121.197 120.400 0.049 0.000 2.103 48 K HA -0.147 4.171 4.320 -0.003 0.000 0.207 48 K C 2.168 178.767 176.600 -0.001 0.000 1.048 48 K CA 1.770 58.069 56.287 0.021 0.000 0.930 48 K CB -0.793 31.710 32.500 0.006 0.000 0.716 48 K HN 0.583 nan 8.250 nan 0.000 0.444 49 V N -1.005 118.887 119.914 -0.037 0.000 2.913 49 V HA -0.137 3.981 4.120 -0.003 0.000 0.260 49 V C 1.622 177.568 176.094 -0.246 0.000 1.098 49 V CA 1.459 63.675 62.300 -0.141 0.000 1.121 49 V CB -0.792 30.917 31.823 -0.189 0.000 0.714 49 V HN 0.250 nan 8.190 nan 0.000 0.487 50 H N 0.596 119.658 119.070 -0.014 0.000 2.526 50 H HA 0.272 4.827 4.556 -0.003 0.000 0.274 50 H C 0.633 175.952 175.328 -0.015 0.000 0.999 50 H CA 0.596 56.634 56.048 -0.016 0.000 1.157 50 H CB 0.042 29.793 29.762 -0.019 0.000 1.407 50 H HN 0.658 nan 8.280 nan 0.000 0.568 51 E N 0.400 120.630 120.200 0.050 0.000 2.476 51 E HA -0.193 4.156 4.350 -0.003 0.000 0.251 51 E C -0.521 176.101 176.600 0.036 0.000 1.130 51 E CA 0.138 56.555 56.400 0.029 0.000 0.736 51 E CB -1.564 28.145 29.700 0.014 0.000 1.298 51 E HN 0.480 nan 8.360 nan 0.000 0.400 52 I N 1.028 121.627 120.570 0.049 0.000 2.342 52 I HA 0.211 4.379 4.170 -0.003 0.000 0.291 52 I C -1.901 174.222 176.117 0.009 0.000 1.010 52 I CA -2.227 59.089 61.300 0.027 0.000 1.308 52 I CB 0.645 38.661 38.000 0.025 0.000 1.400 52 I HN -0.209 nan 8.210 nan 0.000 0.488 53 P HA -0.009 nan 4.420 nan 0.000 0.264 53 P C -0.789 176.497 177.300 -0.024 0.000 1.183 53 P CA 0.031 63.124 63.100 -0.012 0.000 0.763 53 P CB 0.588 32.279 31.700 -0.016 0.000 0.807 54 V N 4.290 124.190 119.914 -0.023 0.000 2.588 54 V HA 0.555 4.674 4.120 -0.003 0.000 0.304 54 V C -1.222 174.851 176.094 -0.035 0.000 1.042 54 V CA -0.785 61.494 62.300 -0.035 0.000 0.877 54 V CB 1.719 33.528 31.823 -0.022 0.000 0.996 54 V HN 0.714 nan 8.190 nan 0.000 0.425 55 C N 7.082 126.346 119.300 -0.060 0.000 2.293 55 C HA 0.862 5.321 4.460 -0.003 0.000 0.323 55 C C 0.613 175.583 174.990 -0.033 0.000 1.240 55 C CA 0.132 59.122 59.018 -0.046 0.000 1.497 55 C CB -0.158 27.536 27.740 -0.076 0.000 2.171 55 C HN 1.397 nan 8.230 nan 0.000 0.465 56 A N 7.408 130.234 122.820 0.010 0.000 2.478 56 A HA 0.644 4.962 4.320 -0.003 0.000 0.327 56 A C -0.589 177.049 177.584 0.091 0.000 1.431 56 A CA -0.244 51.816 52.037 0.039 0.000 1.014 56 A CB -0.034 18.986 19.000 0.034 0.000 1.143 56 A HN 0.920 nan 8.150 nan 0.000 0.532 57 L N 2.752 124.060 121.223 0.141 0.000 2.276 57 L HA 0.306 4.644 4.340 -0.003 0.000 0.286 57 L C -0.212 176.813 176.870 0.257 0.000 1.024 57 L CA -0.722 54.279 54.840 0.268 0.000 0.826 57 L CB 1.424 43.691 42.059 0.347 0.000 1.211 57 L HN 0.569 nan 8.230 nan 0.000 0.422 58 D N 5.215 125.733 120.400 0.196 0.000 2.343 58 D HA 0.123 4.761 4.640 -0.003 0.000 0.255 58 D C -1.675 174.690 176.300 0.108 0.000 1.187 58 D CA -1.456 52.603 54.000 0.099 0.000 0.875 58 D CB 2.150 42.987 40.800 0.062 0.000 1.136 58 D HN 0.244 nan 8.370 nan 0.000 0.469 59 P HA -0.092 nan 4.420 nan 0.000 0.218 59 P C 0.993 178.265 177.300 -0.046 0.000 1.149 59 P CA 0.886 63.738 63.100 -0.412 0.000 0.817 59 P CB 0.355 31.622 31.700 -0.721 0.000 0.785 60 K N -1.023 119.363 120.400 -0.024 0.000 2.365 60 K HA 0.043 4.362 4.320 -0.003 0.000 0.199 60 K C 1.594 178.213 176.600 0.031 0.000 1.045 60 K CA 1.056 57.347 56.287 0.006 0.000 0.962 60 K CB -1.277 31.215 32.500 -0.014 0.000 0.759 60 K HN 0.213 nan 8.250 nan 0.000 0.469 61 T N 0.392 114.974 114.554 0.047 0.000 2.962 61 T HA -0.071 4.277 4.350 -0.003 0.000 0.270 61 T C 0.504 175.104 174.700 -0.166 0.000 1.088 61 T CA 0.926 62.983 62.100 -0.071 0.000 1.127 61 T CB -0.171 68.618 68.868 -0.133 0.000 0.883 61 T HN 0.093 nan 8.240 nan 0.000 0.493 62 Y N 0.607 120.934 120.300 0.046 0.000 2.352 62 Y HA 0.314 4.863 4.550 -0.003 0.000 0.326 62 Y C -1.431 174.500 175.900 0.051 0.000 1.166 62 Y CA -2.644 55.500 58.100 0.074 0.000 1.182 62 Y CB 0.720 39.270 38.460 0.151 0.000 1.216 62 Y HN -0.102 nan 8.280 nan 0.000 0.474 63 P HA -0.097 nan 4.420 nan 0.000 0.217 63 P C -0.529 176.839 177.300 0.114 0.000 1.150 63 P CA 1.309 64.476 63.100 0.112 0.000 0.832 63 P CB 0.302 32.060 31.700 0.097 0.000 0.787 64 S N -3.365 112.427 115.700 0.153 0.000 2.607 64 S HA 0.373 4.841 4.470 -0.003 0.000 0.273 64 S C 0.656 175.348 174.600 0.153 0.000 1.148 64 S CA -0.962 57.311 58.200 0.121 0.000 0.833 64 S CB 1.906 65.163 63.200 0.095 0.000 1.130 64 S HN -0.192 nan 8.310 nan 0.000 0.470 65 K N 0.575 121.050 120.400 0.124 0.000 2.103 65 K HA -0.176 4.143 4.320 -0.003 0.000 0.207 65 K C 1.861 178.566 176.600 0.174 0.000 1.048 65 K CA 1.856 58.242 56.287 0.165 0.000 0.930 65 K CB -0.266 32.306 32.500 0.120 0.000 0.716 65 K HN 0.791 nan 8.250 nan 0.000 0.444 66 E N -0.259 120.008 120.200 0.112 0.000 2.077 66 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 66 E C 1.755 178.390 176.600 0.057 0.000 0.989 66 E CA 1.002 57.447 56.400 0.074 0.000 0.800 66 E CB -0.075 29.660 29.700 0.059 0.000 0.746 66 E HN 0.407 nan 8.360 nan 0.000 0.452 67 A N 0.437 123.316 122.820 0.098 0.000 1.898 67 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 67 A C 2.047 179.607 177.584 -0.040 0.000 1.181 67 A CA 1.470 53.576 52.037 0.115 0.000 0.620 67 A CB -0.937 18.207 19.000 0.240 0.000 0.819 67 A HN 0.593 nan 8.150 nan 0.000 0.442 68 Y N 0.993 121.138 120.300 -0.260 0.000 2.128 68 Y HA -0.193 4.355 4.550 -0.003 0.000 0.284 68 Y C 2.099 177.775 175.900 -0.373 0.000 1.154 68 Y CA 2.231 59.925 58.100 -0.676 0.000 1.149 68 Y CB -0.345 37.920 38.460 -0.326 0.000 0.976 68 Y HN 0.456 nan 8.280 nan 0.000 0.505 69 E N 0.057 120.041 120.200 -0.360 0.000 2.208 69 E HA -0.142 4.207 4.350 -0.003 0.000 0.193 69 E C 2.220 178.686 176.600 -0.224 0.000 0.988 69 E CA 1.153 57.349 56.400 -0.339 0.000 0.828 69 E CB -0.170 29.476 29.700 -0.090 0.000 0.763 69 E HN 0.571 nan 8.360 nan 0.000 0.478 70 I N 1.077 121.555 120.570 -0.155 0.000 2.226 70 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 70 I C 2.547 178.602 176.117 -0.103 0.000 1.100 70 I CA 1.096 62.346 61.300 -0.082 0.000 1.374 70 I CB 0.014 38.001 38.000 -0.023 0.000 1.057 70 I HN 0.031 nan 8.210 nan 0.000 0.413 71 E N 0.690 120.781 120.200 -0.182 0.000 2.072 71 E HA -0.156 4.193 4.350 -0.003 0.000 0.191 71 E C 2.146 178.632 176.600 -0.190 0.000 0.985 71 E CA 1.358 57.666 56.400 -0.153 0.000 0.801 71 E CB -0.237 29.353 29.700 -0.183 0.000 0.750 71 E HN 0.223 nan 8.360 nan 0.000 0.452 72 V N -0.024 119.689 119.914 -0.336 0.000 2.252 72 V HA -0.299 3.819 4.120 -0.003 0.000 0.249 72 V C 2.426 178.445 176.094 -0.125 0.000 1.056 72 V CA 1.858 63.985 62.300 -0.288 0.000 1.022 72 V CB -0.601 30.987 31.823 -0.391 0.000 0.641 72 V HN 0.212 nan 8.190 nan 0.000 0.445 73 V N -0.217 119.657 119.914 -0.065 0.000 2.407 73 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 73 V C 2.472 178.601 176.094 0.059 0.000 1.055 73 V CA 2.191 64.527 62.300 0.061 0.000 1.049 73 V CB -0.700 31.172 31.823 0.082 0.000 0.662 73 V HN 0.650 nan 8.190 nan 0.000 0.455 74 Q N 0.220 120.023 119.800 0.005 0.000 2.061 74 Q HA -0.244 4.095 4.340 -0.003 0.000 0.204 74 Q C 2.214 178.220 176.000 0.009 0.000 0.984 74 Q CA 1.981 57.790 55.803 0.011 0.000 0.846 74 Q CB -0.419 28.320 28.738 0.002 0.000 0.902 74 Q HN 0.585 nan 8.270 nan 0.000 0.421 75 Q N -0.133 119.653 119.800 -0.023 0.000 2.084 75 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 75 Q C 2.328 178.314 176.000 -0.023 0.000 0.978 75 Q CA 1.448 57.230 55.803 -0.035 0.000 0.844 75 Q CB -0.288 28.401 28.738 -0.081 0.000 0.898 75 Q HN 0.467 nan 8.270 nan 0.000 0.426 76 L N 0.609 121.820 121.223 -0.020 0.000 2.056 76 L HA -0.175 4.164 4.340 -0.003 0.000 0.207 76 L C 2.429 179.362 176.870 0.106 0.000 1.078 76 L CA 1.009 55.842 54.840 -0.012 0.000 0.749 76 L CB -0.409 41.557 42.059 -0.155 0.000 0.901 76 L HN 0.074 nan 8.230 nan 0.000 0.433 77 K N 0.230 120.718 120.400 0.146 0.000 2.057 77 K HA -0.200 4.119 4.320 -0.003 0.000 0.206 77 K C 2.006 178.653 176.600 0.078 0.000 1.050 77 K CA 1.414 57.782 56.287 0.135 0.000 0.935 77 K CB -0.203 32.356 32.500 0.098 0.000 0.715 77 K HN 0.263 nan 8.250 nan 0.000 0.439 78 E N 1.684 121.914 120.200 0.051 0.000 2.118 78 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 78 E C 1.210 177.830 176.600 0.032 0.000 0.992 78 E CA 1.576 57.996 56.400 0.033 0.000 0.804 78 E CB 0.062 29.774 29.700 0.019 0.000 0.741 78 E HN -0.041 nan 8.360 nan 0.000 0.458 79 K N 0.461 120.880 120.400 0.031 0.000 2.458 79 K HA 0.060 4.378 4.320 -0.003 0.000 0.194 79 K C -0.149 176.481 176.600 0.051 0.000 1.024 79 K CA 0.445 56.749 56.287 0.028 0.000 1.108 79 K CB 0.135 32.639 32.500 0.007 0.000 0.846 79 K HN 0.343 nan 8.250 nan 0.000 0.518 80 Q N 0.831 120.675 119.800 0.074 0.000 2.453 80 Q HA -0.179 4.159 4.340 -0.003 0.000 0.294 80 Q C -0.412 175.668 176.000 0.135 0.000 1.295 80 Q CA 0.346 56.209 55.803 0.100 0.000 0.853 80 Q CB -1.389 27.397 28.738 0.080 0.000 1.193 80 Q HN 0.188 nan 8.270 nan 0.000 0.461 81 I N 1.224 121.881 120.570 0.145 0.000 2.598 81 I HA -0.048 4.120 4.170 -0.003 0.000 0.284 81 I C 1.397 177.676 176.117 0.270 0.000 1.140 81 I CA 0.469 61.861 61.300 0.152 0.000 1.420 81 I CB 0.624 38.636 38.000 0.020 0.000 1.387 81 I HN 0.240 nan 8.210 nan 0.000 0.553 82 D N 4.944 125.525 120.400 0.301 0.000 2.338 82 D HA 0.065 4.703 4.640 -0.003 0.000 0.208 82 D C -0.069 176.444 176.300 0.355 0.000 0.997 82 D CA 1.008 55.220 54.000 0.353 0.000 0.880 82 D CB 0.682 41.771 40.800 0.483 0.000 0.980 82 D HN 0.326 nan 8.370 nan 0.000 0.509 83 F N 0.565 120.570 119.950 0.093 0.000 2.608 83 F HA 0.322 4.847 4.527 -0.003 0.000 0.309 83 F C -1.337 174.414 175.800 -0.083 0.000 1.103 83 F CA -0.900 57.076 58.000 -0.040 0.000 0.954 83 F CB 1.932 40.889 39.000 -0.071 0.000 1.267 83 F HN -0.438 nan 8.300 nan 0.000 0.444 84 V N 5.259 124.876 119.914 -0.496 0.000 2.448 84 V HA 0.582 4.701 4.120 -0.003 0.000 0.295 84 V C -1.047 174.832 176.094 -0.358 0.000 1.025 84 V CA -0.812 61.264 62.300 -0.374 0.000 0.859 84 V CB 1.725 33.231 31.823 -0.528 0.000 0.988 84 V HN 0.522 nan 8.190 nan 0.000 0.431 85 V N 6.485 126.309 119.914 -0.150 0.000 2.376 85 V HA 0.436 4.554 4.120 -0.003 0.000 0.287 85 V C -0.170 175.900 176.094 -0.039 0.000 1.015 85 V CA -0.479 61.765 62.300 -0.093 0.000 0.834 85 V CB 1.588 33.346 31.823 -0.108 0.000 1.001 85 V HN 0.640 nan 8.190 nan 0.000 0.428 86 L N 4.356 125.558 121.223 -0.035 0.000 2.290 86 L HA 0.715 5.053 4.340 -0.003 0.000 0.284 86 L C 0.541 177.549 176.870 0.229 0.000 1.078 86 L CA -0.177 54.686 54.840 0.038 0.000 0.815 86 L CB 1.223 43.261 42.059 -0.036 0.000 1.162 86 L HN 0.728 nan 8.230 nan 0.000 0.435 87 A N 2.771 125.741 122.820 0.250 0.000 3.216 87 A HA 0.597 4.916 4.320 -0.003 0.000 0.321 87 A C 0.623 178.342 177.584 0.225 0.000 1.042 87 A CA 0.128 52.335 52.037 0.283 0.000 0.838 87 A CB 0.410 19.551 19.000 0.235 0.000 1.136 87 A HN 0.971 nan 8.150 nan 0.000 0.483 88 G N -0.246 108.680 108.800 0.209 0.000 2.207 88 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 88 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 88 G C -0.299 174.731 174.900 0.218 0.000 1.053 88 G CA 0.124 45.326 45.100 0.170 0.000 0.764 88 G HN 1.344 nan 8.290 nan 0.000 0.495 89 Y N 1.149 121.519 120.300 0.116 0.000 2.383 89 Y HA 0.628 5.176 4.550 -0.003 0.000 0.344 89 Y C 1.200 177.154 175.900 0.090 0.000 0.986 89 Y CA -1.366 56.814 58.100 0.133 0.000 1.175 89 Y CB 0.640 39.197 38.460 0.161 0.000 1.152 89 Y HN 0.148 nan 8.280 nan 0.000 0.511 90 M N 5.771 125.178 119.600 -0.321 0.000 2.431 90 M HA 0.208 4.686 4.480 -0.003 0.000 0.237 90 M C -0.076 176.023 176.300 -0.335 0.000 1.130 90 M CA 0.542 55.696 55.300 -0.244 0.000 1.002 90 M CB -0.414 32.097 32.600 -0.148 0.000 1.524 90 M HN 0.531 nan 8.290 nan 0.000 0.482 91 R N 0.178 120.290 120.500 -0.647 0.000 2.720 91 R HA 0.589 4.928 4.340 -0.003 0.000 0.272 91 R C -0.650 175.563 176.300 -0.145 0.000 0.991 91 R CA -1.135 54.727 56.100 -0.397 0.000 1.010 91 R CB 1.538 31.586 30.300 -0.421 0.000 1.141 91 R HN -0.006 nan 8.270 nan 0.000 0.494 92 L N 1.255 122.468 121.223 -0.018 0.000 2.456 92 L HA 0.065 4.403 4.340 -0.003 0.000 0.272 92 L C -0.046 176.913 176.870 0.148 0.000 1.189 92 L CA 0.304 55.180 54.840 0.061 0.000 0.846 92 L CB 0.762 42.843 42.059 0.037 0.000 1.111 92 L HN 0.270 nan 8.230 nan 0.000 0.475 93 V N 3.368 123.367 119.914 0.142 0.000 2.432 93 V HA 0.446 4.564 4.120 -0.003 0.000 0.271 93 V C 0.895 177.038 176.094 0.081 0.000 1.046 93 V CA -0.277 62.097 62.300 0.124 0.000 0.945 93 V CB 0.563 32.408 31.823 0.035 0.000 0.992 93 V HN 0.899 nan 8.190 nan 0.000 0.471 94 G N 5.543 114.397 108.800 0.091 0.000 2.557 94 G HA2 0.421 4.379 3.960 -0.003 0.000 0.292 94 G HA3 0.421 4.379 3.960 -0.003 0.000 0.292 94 G C -1.757 173.167 174.900 0.041 0.000 1.237 94 G CA -1.085 44.054 45.100 0.066 0.000 0.978 94 G HN 0.568 nan 8.290 nan 0.000 0.498 95 P HA -0.041 nan 4.420 nan 0.000 0.218 95 P C 1.919 179.228 177.300 0.015 0.000 1.149 95 P CA 1.450 64.561 63.100 0.019 0.000 0.817 95 P CB 0.106 31.816 31.700 0.017 0.000 0.785 96 T N -0.147 114.419 114.554 0.020 0.000 2.737 96 T HA -0.098 4.250 4.350 -0.003 0.000 0.265 96 T C 1.759 176.471 174.700 0.019 0.000 1.038 96 T CA 0.848 62.956 62.100 0.013 0.000 1.144 96 T CB -0.938 67.935 68.868 0.009 0.000 0.866 96 T HN 0.053 nan 8.240 nan 0.000 0.434 97 L N 0.267 121.503 121.223 0.022 0.000 2.027 97 L HA 0.001 4.339 4.340 -0.003 0.000 0.206 97 L C 2.462 179.359 176.870 0.046 0.000 1.074 97 L CA 1.304 56.163 54.840 0.032 0.000 0.745 97 L CB -0.329 41.721 42.059 -0.014 0.000 0.898 97 L HN 0.274 nan 8.230 nan 0.000 0.433 98 L N -0.692 120.540 121.223 0.015 0.000 2.083 98 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 98 L C 2.501 179.372 176.870 0.001 0.000 1.083 98 L CA 1.382 56.225 54.840 0.006 0.000 0.752 98 L CB -0.773 41.287 42.059 0.001 0.000 0.899 98 L HN 0.336 nan 8.230 nan 0.000 0.433 99 G N -1.057 107.740 108.800 -0.005 0.000 2.422 99 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 99 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 99 G C 1.645 176.507 174.900 -0.063 0.000 1.146 99 G CA 0.738 45.821 45.100 -0.027 0.000 0.769 99 G HN 0.490 nan 8.290 nan 0.000 0.547 100 A N -0.776 122.009 122.820 -0.059 0.000 1.975 100 A HA 0.318 4.636 4.320 -0.003 0.000 0.215 100 A C 1.471 178.783 177.584 -0.454 0.000 1.170 100 A CA 0.676 52.592 52.037 -0.202 0.000 0.656 100 A CB -0.083 18.861 19.000 -0.094 0.000 0.821 100 A HN 0.382 nan 8.150 nan 0.000 0.449 101 Y N 0.917 121.175 120.300 -0.070 0.000 2.715 101 Y HA 0.192 4.740 4.550 -0.003 0.000 0.255 101 Y C 0.043 175.878 175.900 -0.108 0.000 1.139 101 Y CA -0.854 57.188 58.100 -0.098 0.000 1.151 101 Y CB 0.102 38.477 38.460 -0.142 0.000 1.201 101 Y HN 0.465 nan 8.280 nan 0.000 0.556 102 E N -0.160 120.033 120.200 -0.011 0.000 2.529 102 E HA 0.219 4.567 4.350 -0.003 0.000 0.259 102 E C 1.307 177.901 176.600 -0.010 0.000 0.966 102 E CA 0.893 57.282 56.400 -0.018 0.000 0.937 102 E CB 0.453 30.135 29.700 -0.029 0.000 0.923 102 E HN 0.488 nan 8.360 nan 0.000 0.468 103 G N 3.781 112.574 108.800 -0.012 0.000 2.179 103 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.260 103 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.260 103 G C 0.721 175.664 174.900 0.071 0.000 0.977 103 G CA 0.459 45.565 45.100 0.010 0.000 0.641 103 G HN 0.597 nan 8.290 nan 0.000 0.533 104 R N -0.585 119.858 120.500 -0.095 0.000 2.600 104 R HA 0.463 4.801 4.340 -0.003 0.000 0.392 104 R C 0.056 175.802 176.300 -0.923 0.000 1.032 104 R CA -0.110 55.702 56.100 -0.479 0.000 1.139 104 R CB 0.663 30.884 30.300 -0.131 0.000 1.400 104 R HN 0.416 nan 8.270 nan 0.000 0.566 105 I N 1.487 121.729 120.570 -0.545 0.000 2.436 105 I HA 0.356 4.524 4.170 -0.003 0.000 0.289 105 I C -0.091 175.798 176.117 -0.380 0.000 1.010 105 I CA -1.301 59.687 61.300 -0.520 0.000 1.098 105 I CB 2.037 39.835 38.000 -0.336 0.000 1.266 105 I HN -0.242 nan 8.210 nan 0.000 0.434 106 V N 2.254 121.934 119.914 -0.389 0.000 3.046 106 V HA 0.759 4.877 4.120 -0.003 0.000 0.316 106 V C -1.031 174.950 176.094 -0.188 0.000 1.104 106 V CA -0.533 61.612 62.300 -0.257 0.000 1.006 106 V CB 2.124 33.865 31.823 -0.137 0.000 1.058 106 V HN 0.822 nan 8.190 nan 0.000 0.440 107 N N 0.399 118.921 118.700 -0.296 0.000 2.416 107 N HA 0.673 5.411 4.740 -0.003 0.000 0.276 107 N C -1.687 173.630 175.510 -0.321 0.000 1.261 107 N CA -0.581 52.315 53.050 -0.256 0.000 0.790 107 N CB 2.303 40.556 38.487 -0.389 0.000 1.554 107 N HN 1.109 nan 8.380 nan 0.000 0.481 108 I N 0.851 121.275 120.570 -0.244 0.000 2.603 108 I HA 0.495 4.663 4.170 -0.003 0.000 0.300 108 I C -1.372 174.743 176.117 -0.004 0.000 1.017 108 I CA -0.644 60.458 61.300 -0.330 0.000 1.098 108 I CB 1.291 38.853 38.000 -0.731 0.000 1.279 108 I HN 0.782 nan 8.210 nan 0.000 0.437 109 H N 6.957 125.995 119.070 -0.053 0.000 2.856 109 H HA 0.485 5.039 4.556 -0.003 0.000 0.355 109 H C -2.613 172.719 175.328 0.006 0.000 1.079 109 H CA -1.696 54.364 56.048 0.021 0.000 1.240 109 H CB 2.665 32.485 29.762 0.095 0.000 1.701 109 H HN 0.196 nan 8.280 nan 0.000 0.527 110 P HA 0.142 nan 4.420 nan 0.000 0.214 110 P C -1.075 176.124 177.300 -0.169 0.000 1.807 110 P CA -0.051 62.906 63.100 -0.238 0.000 0.921 110 P CB -0.175 31.396 31.700 -0.216 0.000 1.835 111 S N -0.281 115.418 115.700 -0.002 0.000 2.671 111 S HA 0.513 4.981 4.470 -0.003 0.000 0.277 111 S C -0.768 173.941 174.600 0.182 0.000 1.165 111 S CA -0.922 57.384 58.200 0.176 0.000 0.822 111 S CB 0.940 64.356 63.200 0.361 0.000 1.150 111 S HN -0.018 nan 8.310 nan 0.000 0.479 112 L N 2.174 123.491 121.223 0.157 0.000 2.328 112 L HA 0.370 4.708 4.340 -0.003 0.000 0.280 112 L C -0.373 176.530 176.870 0.055 0.000 1.111 112 L CA -0.538 54.355 54.840 0.089 0.000 0.909 112 L CB -0.045 42.050 42.059 0.061 0.000 1.277 112 L HN 0.544 nan 8.230 nan 0.000 0.433 113 L N 5.534 126.784 121.223 0.046 0.000 2.514 113 L HA 0.029 4.367 4.340 -0.003 0.000 0.280 113 L C -0.843 175.989 176.870 -0.063 0.000 1.223 113 L CA -0.833 53.982 54.840 -0.042 0.000 0.864 113 L CB 0.324 42.306 42.059 -0.128 0.000 1.118 113 L HN 0.434 nan 8.230 nan 0.000 0.494 114 P HA 0.064 nan 4.420 nan 0.000 0.255 114 P C 0.057 177.265 177.300 -0.154 0.000 1.248 114 P CA 0.058 63.084 63.100 -0.122 0.000 0.807 114 P CB 0.363 31.996 31.700 -0.111 0.000 1.150 115 A N 0.500 123.205 122.820 -0.192 0.000 2.462 115 A HA 0.322 4.640 4.320 -0.003 0.000 0.243 115 A C -0.014 177.430 177.584 -0.234 0.000 1.076 115 A CA -0.202 51.581 52.037 -0.424 0.000 0.773 115 A CB -1.020 17.627 19.000 -0.589 0.000 1.010 115 A HN 0.124 nan 8.150 nan 0.000 0.493 116 F N -0.444 119.531 119.950 0.042 0.000 2.891 116 F HA -0.136 4.391 4.527 -0.000 0.000 0.272 116 F C -1.916 173.975 175.800 0.152 0.000 1.004 116 F CA 0.449 58.499 58.000 0.083 0.000 0.938 116 F CB -2.272 36.779 39.000 0.085 0.000 0.939 116 F HN 0.490 nan 8.300 nan 0.000 0.833 117 P HA 0.521 nan 4.420 nan 0.000 0.274 117 P C 0.897 178.265 177.300 0.115 0.000 1.256 117 P CA 1.091 64.190 63.100 -0.001 0.000 0.795 117 P CB 1.548 33.188 31.700 -0.100 0.000 1.038 118 G N -0.370 108.480 108.800 0.083 0.000 2.615 118 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.218 118 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.218 118 G C -0.800 174.186 174.900 0.143 0.000 1.339 118 G CA -0.541 44.619 45.100 0.100 0.000 0.884 118 G HN 0.570 nan 8.290 nan 0.000 0.559 119 L N 1.030 122.248 121.223 -0.008 0.000 2.439 119 L HA 0.394 4.732 4.340 -0.003 0.000 0.269 119 L C 1.135 177.912 176.870 -0.155 0.000 1.179 119 L CA -0.123 54.589 54.840 -0.214 0.000 0.828 119 L CB 0.363 42.158 42.059 -0.440 0.000 1.106 119 L HN 0.831 nan 8.230 nan 0.000 0.467 120 H N 0.788 119.862 119.070 0.007 0.000 2.756 120 H HA -0.173 4.381 4.556 -0.003 0.000 0.315 120 H C 1.104 176.399 175.328 -0.056 0.000 1.210 120 H CA 0.588 56.618 56.048 -0.031 0.000 1.150 120 H CB -1.381 28.366 29.762 -0.026 0.000 1.463 120 H HN 0.829 nan 8.280 nan 0.000 0.427 121 A N 0.295 123.112 122.820 -0.006 0.000 2.067 121 A HA -0.035 4.283 4.320 -0.003 0.000 0.219 121 A C 2.509 180.010 177.584 -0.139 0.000 1.158 121 A CA 1.220 53.238 52.037 -0.032 0.000 0.661 121 A CB -0.172 18.802 19.000 -0.042 0.000 0.801 121 A HN 0.463 nan 8.150 nan 0.000 0.452 122 I N -0.804 119.697 120.570 -0.115 0.000 2.202 122 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 122 I C 2.496 178.520 176.117 -0.154 0.000 1.091 122 I CA 1.651 62.873 61.300 -0.130 0.000 1.368 122 I CB -0.307 37.642 38.000 -0.086 0.000 1.058 122 I HN 0.346 nan 8.210 nan 0.000 0.410 123 E N 1.299 121.437 120.200 -0.103 0.000 2.085 123 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 123 E C 2.149 178.647 176.600 -0.170 0.000 0.994 123 E CA 1.625 57.959 56.400 -0.110 0.000 0.801 123 E CB -0.131 29.526 29.700 -0.071 0.000 0.743 123 E HN 0.421 nan 8.360 nan 0.000 0.453 124 Q N -0.457 119.218 119.800 -0.208 0.000 2.061 124 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 124 Q C 2.224 177.785 176.000 -0.731 0.000 0.984 124 Q CA 1.623 57.221 55.803 -0.343 0.000 0.846 124 Q CB -0.294 28.283 28.738 -0.269 0.000 0.902 124 Q HN 0.417 nan 8.270 nan 0.000 0.421 125 A N 0.899 123.155 122.820 -0.939 0.000 1.898 125 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 125 A C 2.011 179.372 177.584 -0.371 0.000 1.181 125 A CA 0.983 52.467 52.037 -0.923 0.000 0.620 125 A CB -0.445 18.220 19.000 -0.559 0.000 0.819 125 A HN 0.245 nan 8.150 nan 0.000 0.442 126 I N -0.256 120.162 120.570 -0.254 0.000 2.179 126 I HA -0.214 3.955 4.170 -0.003 0.000 0.242 126 I C 2.560 178.610 176.117 -0.112 0.000 1.088 126 I CA 1.535 62.751 61.300 -0.140 0.000 1.357 126 I CB -1.134 36.801 38.000 -0.108 0.000 1.051 126 I HN 0.371 nan 8.210 nan 0.000 0.409 127 R N 0.563 120.987 120.500 -0.127 0.000 2.148 127 R HA -0.054 4.285 4.340 -0.003 0.000 0.227 127 R C 2.073 178.349 176.300 -0.040 0.000 1.103 127 R CA 1.251 57.307 56.100 -0.073 0.000 0.983 127 R CB -0.235 30.027 30.300 -0.063 0.000 0.874 127 R HN 0.330 nan 8.270 nan 0.000 0.451 128 A N 0.940 123.725 122.820 -0.058 0.000 2.208 128 A HA -0.009 4.309 4.320 -0.003 0.000 0.209 128 A C 0.112 177.728 177.584 0.053 0.000 1.161 128 A CA -0.034 52.035 52.037 0.053 0.000 0.782 128 A CB -0.014 19.116 19.000 0.216 0.000 0.816 128 A HN 0.377 nan 8.150 nan 0.000 0.477 129 N N -0.549 118.153 118.700 0.004 0.000 2.740 129 N HA -0.138 4.600 4.740 -0.003 0.000 0.248 129 N C 0.194 175.728 175.510 0.040 0.000 1.062 129 N CA 1.012 54.069 53.050 0.012 0.000 0.704 129 N CB -2.154 36.343 38.487 0.016 0.000 0.968 129 N HN 0.785 nan 8.380 nan 0.000 0.547 130 V N -2.238 117.710 119.914 0.057 0.000 3.083 130 V HA 0.366 4.484 4.120 -0.003 0.000 0.306 130 V C 1.413 177.537 176.094 0.049 0.000 1.077 130 V CA -0.158 62.197 62.300 0.092 0.000 1.073 130 V CB 1.613 33.552 31.823 0.193 0.000 1.081 130 V HN -0.048 nan 8.190 nan 0.000 0.474 131 K N 1.076 121.506 120.400 0.049 0.000 2.354 131 K HA 0.410 4.729 4.320 -0.003 0.000 0.194 131 K C -0.219 176.400 176.600 0.032 0.000 1.045 131 K CA 0.432 56.738 56.287 0.030 0.000 1.026 131 K CB 0.983 33.498 32.500 0.025 0.000 0.866 131 K HN 0.583 nan 8.250 nan 0.000 0.530 132 V N 0.713 120.657 119.914 0.050 0.000 2.638 132 V HA 0.332 4.450 4.120 -0.003 0.000 0.306 132 V C 0.000 176.141 176.094 0.078 0.000 1.052 132 V CA -0.595 61.734 62.300 0.049 0.000 0.885 132 V CB 2.156 34.004 31.823 0.041 0.000 0.999 132 V HN 0.111 nan 8.190 nan 0.000 0.424 133 T N 2.397 116.989 114.554 0.064 0.000 2.573 133 T HA 0.967 5.316 4.350 -0.003 0.000 0.259 133 T C -0.013 174.722 174.700 0.059 0.000 0.886 133 T CA 0.260 62.416 62.100 0.092 0.000 1.110 133 T CB 1.789 70.702 68.868 0.075 0.000 1.421 133 T HN 1.317 nan 8.240 nan 0.000 0.523 134 G N -0.417 108.415 108.800 0.052 0.000 2.399 134 G HA2 0.456 4.414 3.960 -0.003 0.000 0.256 134 G HA3 0.456 4.414 3.960 -0.003 0.000 0.256 134 G C -1.950 172.962 174.900 0.019 0.000 1.236 134 G CA 0.154 45.270 45.100 0.027 0.000 0.914 134 G HN 0.922 nan 8.290 nan 0.000 0.482 135 V N 0.219 120.141 119.914 0.014 0.000 2.789 135 V HA 0.797 4.915 4.120 -0.003 0.000 0.311 135 V C -0.410 175.697 176.094 0.023 0.000 1.073 135 V CA -0.480 61.819 62.300 -0.001 0.000 0.921 135 V CB 2.024 33.825 31.823 -0.036 0.000 1.009 135 V HN 0.921 nan 8.190 nan 0.000 0.426 136 T N 5.183 119.766 114.554 0.050 0.000 2.861 136 T HA 0.700 5.048 4.350 -0.003 0.000 0.287 136 T C -0.628 174.105 174.700 0.055 0.000 1.003 136 T CA -0.231 61.914 62.100 0.075 0.000 0.977 136 T CB 1.406 70.350 68.868 0.127 0.000 0.996 136 T HN 0.385 nan 8.240 nan 0.000 0.448 137 I N 3.849 124.429 120.570 0.017 0.000 2.433 137 I HA 0.551 4.719 4.170 -0.003 0.000 0.292 137 I C -0.297 175.852 176.117 0.053 0.000 1.001 137 I CA -0.769 60.491 61.300 -0.066 0.000 1.119 137 I CB 1.360 39.283 38.000 -0.128 0.000 1.289 137 I HN 0.850 nan 8.210 nan 0.000 0.438 138 H N 3.212 122.245 119.070 -0.061 0.000 3.046 138 H HA 0.484 5.039 4.556 -0.002 0.000 0.361 138 H C -1.634 173.667 175.328 -0.044 0.000 1.235 138 H CA -0.967 55.066 56.048 -0.025 0.000 1.146 138 H CB 0.657 30.428 29.762 0.015 0.000 1.859 138 H HN 0.294 nan 8.280 nan 0.000 0.548 139 Y N 0.957 121.308 120.300 0.085 0.000 2.578 139 Y HA 0.265 4.813 4.550 -0.004 0.000 0.339 139 Y C 0.367 176.307 175.900 0.067 0.000 1.231 139 Y CA -0.042 58.070 58.100 0.020 0.000 1.461 139 Y CB 0.749 39.243 38.460 0.057 0.000 1.323 139 Y HN 0.430 nan 8.280 nan 0.000 0.590 140 V N 4.677 124.668 119.914 0.128 0.000 2.407 140 V HA 0.209 4.327 4.120 -0.003 0.000 0.278 140 V C -0.240 175.909 176.094 0.092 0.000 1.037 140 V CA -0.457 61.898 62.300 0.092 0.000 0.900 140 V CB 1.025 32.822 31.823 -0.044 0.000 0.983 140 V HN 0.730 nan 8.190 nan 0.000 0.459 141 D N 1.824 122.282 120.400 0.098 0.000 2.654 141 D HA 0.371 5.010 4.640 -0.003 0.000 0.255 141 D C -0.106 176.215 176.300 0.036 0.000 1.101 141 D CA -0.718 53.312 54.000 0.049 0.000 1.116 141 D CB 0.844 41.669 40.800 0.041 0.000 1.348 141 D HN 0.433 nan 8.370 nan 0.000 0.609 142 E N 0.281 120.493 120.200 0.019 0.000 2.415 142 E HA 0.437 4.785 4.350 -0.003 0.000 0.263 142 E C 0.544 177.152 176.600 0.012 0.000 0.995 142 E CA 0.289 56.698 56.400 0.016 0.000 0.915 142 E CB 0.461 30.166 29.700 0.008 0.000 0.951 142 E HN 0.638 nan 8.360 nan 0.000 0.449 143 G N 2.075 110.883 108.800 0.014 0.000 2.497 143 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.686 143 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.686 143 G C -0.592 174.310 174.900 0.002 0.000 1.288 143 G CA -0.564 44.537 45.100 0.002 0.000 0.899 143 G HN 0.487 nan 8.290 nan 0.000 0.608 144 M N 1.857 121.446 119.600 -0.018 0.000 2.156 144 M HA 0.415 4.894 4.480 -0.003 0.000 0.345 144 M C 0.382 176.632 176.300 -0.084 0.000 1.398 144 M CA 0.361 55.643 55.300 -0.030 0.000 1.148 144 M CB -0.218 32.362 32.600 -0.033 0.000 1.663 144 M HN 0.673 nan 8.290 nan 0.000 0.464 145 D N 1.701 122.059 120.400 -0.071 0.000 2.945 145 D HA -0.142 4.496 4.640 -0.003 0.000 0.225 145 D C -0.040 176.031 176.300 -0.382 0.000 1.158 145 D CA 1.486 55.352 54.000 -0.224 0.000 0.805 145 D CB -1.475 39.062 40.800 -0.439 0.000 1.098 145 D HN 0.815 nan 8.370 nan 0.000 0.426 146 T N -2.629 111.825 114.554 -0.166 0.000 2.943 146 T HA 0.679 5.028 4.350 -0.003 0.000 0.284 146 T C 0.595 175.284 174.700 -0.018 0.000 1.015 146 T CA 0.240 62.258 62.100 -0.135 0.000 1.042 146 T CB 2.798 71.631 68.868 -0.057 0.000 1.055 146 T HN 0.825 nan 8.240 nan 0.000 0.500 147 G N 1.390 110.195 108.800 0.008 0.000 2.402 147 G HA2 0.255 4.213 3.960 -0.003 0.000 0.666 147 G HA3 0.255 4.213 3.960 -0.003 0.000 0.666 147 G C -3.401 171.591 174.900 0.153 0.000 1.402 147 G CA -1.232 43.948 45.100 0.133 0.000 0.920 147 G HN 0.761 nan 8.290 nan 0.000 0.651 148 P HA 0.243 nan 4.420 nan 0.000 0.261 148 P C 0.314 177.773 177.300 0.265 0.000 1.183 148 P CA 0.121 63.337 63.100 0.194 0.000 0.761 148 P CB 0.324 32.137 31.700 0.189 0.000 0.785 149 I N 4.516 125.185 120.570 0.164 0.000 2.396 149 I HA 0.062 4.230 4.170 -0.003 0.000 0.289 149 I C 1.655 177.857 176.117 0.141 0.000 1.056 149 I CA 0.121 61.509 61.300 0.148 0.000 1.365 149 I CB 0.582 38.626 38.000 0.072 0.000 1.407 149 I HN 0.390 nan 8.210 nan 0.000 0.509 150 I N 5.557 126.199 120.570 0.120 0.000 2.494 150 I HA 0.157 4.325 4.170 -0.003 0.000 0.250 150 I C 0.960 177.118 176.117 0.067 0.000 1.112 150 I CA 0.507 61.858 61.300 0.085 0.000 1.438 150 I CB 0.041 38.041 38.000 0.000 0.000 1.111 150 I HN 0.634 nan 8.210 nan 0.000 0.431 151 A N 0.197 123.049 122.820 0.054 0.000 2.594 151 A HA 0.757 5.076 4.320 -0.003 0.000 0.295 151 A C -1.202 176.405 177.584 0.038 0.000 1.071 151 A CA -0.452 51.612 52.037 0.045 0.000 0.685 151 A CB 1.609 20.634 19.000 0.043 0.000 1.285 151 A HN 0.147 nan 8.150 nan 0.000 0.405 152 Q N -0.039 119.781 119.800 0.034 0.000 2.416 152 Q HA 0.621 4.960 4.340 -0.003 0.000 0.281 152 Q C -1.441 174.574 176.000 0.024 0.000 1.067 152 Q CA -0.609 55.212 55.803 0.029 0.000 0.809 152 Q CB 3.081 31.838 28.738 0.032 0.000 1.418 152 Q HN 0.772 nan 8.270 nan 0.000 0.411 153 E N 0.664 120.875 120.200 0.019 0.000 2.278 153 E HA 0.601 4.949 4.350 -0.003 0.000 0.272 153 E C -1.643 174.967 176.600 0.016 0.000 0.890 153 E CA -0.502 55.908 56.400 0.016 0.000 0.770 153 E CB 1.611 31.318 29.700 0.012 0.000 1.212 153 E HN 0.702 nan 8.360 nan 0.000 0.415 154 A N 2.846 125.676 122.820 0.017 0.000 2.371 154 A HA 0.546 4.864 4.320 -0.003 0.000 0.257 154 A C -0.635 176.956 177.584 0.012 0.000 1.089 154 A CA -0.351 51.697 52.037 0.019 0.000 0.794 154 A CB 0.892 19.904 19.000 0.020 0.000 1.029 154 A HN 0.359 nan 8.150 nan 0.000 0.488 155 V N 2.042 121.963 119.914 0.012 0.000 2.577 155 V HA 0.306 4.424 4.120 -0.003 0.000 0.303 155 V C 0.148 176.247 176.094 0.008 0.000 1.042 155 V CA -0.575 61.727 62.300 0.004 0.000 0.872 155 V CB 1.866 33.685 31.823 -0.007 0.000 0.998 155 V HN 0.928 nan 8.190 nan 0.000 0.423 156 S N 5.171 120.874 115.700 0.006 0.000 2.548 156 S HA 0.528 4.997 4.470 -0.003 0.000 0.277 156 S C -0.038 174.563 174.600 0.001 0.000 1.315 156 S CA -0.257 57.947 58.200 0.007 0.000 1.050 156 S CB 0.511 63.714 63.200 0.006 0.000 0.918 156 S HN 0.528 nan 8.310 nan 0.000 0.497 157 I N 3.641 124.212 120.570 0.002 0.000 2.291 157 I HA 0.203 4.371 4.170 -0.003 0.000 0.290 157 I C 0.448 176.563 176.117 -0.004 0.000 1.050 157 I CA -0.534 60.763 61.300 -0.006 0.000 1.245 157 I CB 0.509 38.503 38.000 -0.011 0.000 1.405 157 I HN 0.454 nan 8.210 nan 0.000 0.478 158 E N 5.403 125.600 120.200 -0.006 0.000 2.371 158 E HA 0.089 4.437 4.350 -0.003 0.000 0.257 158 E C 0.895 177.491 176.600 -0.006 0.000 1.134 158 E CA -0.288 56.109 56.400 -0.004 0.000 0.919 158 E CB 0.951 30.648 29.700 -0.005 0.000 1.025 158 E HN 0.419 nan 8.360 nan 0.000 0.438 159 E N 1.269 121.466 120.200 -0.004 0.000 2.110 159 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 159 E C 1.307 177.902 176.600 -0.008 0.000 0.988 159 E CA 1.248 57.644 56.400 -0.005 0.000 0.804 159 E CB 0.036 29.734 29.700 -0.003 0.000 0.745 159 E HN 0.427 nan 8.360 nan 0.000 0.458 160 E N 1.104 121.300 120.200 -0.007 0.000 2.482 160 E HA -0.003 4.346 4.350 -0.003 0.000 0.196 160 E C 0.206 176.799 176.600 -0.011 0.000 1.047 160 E CA 0.196 56.591 56.400 -0.008 0.000 0.869 160 E CB -0.055 29.641 29.700 -0.006 0.000 0.836 160 E HN 0.096 nan 8.360 nan 0.000 0.520 161 D N 1.622 122.014 120.400 -0.013 0.000 2.414 161 D HA 0.047 4.686 4.640 -0.003 0.000 0.242 161 D C 0.414 176.702 176.300 -0.021 0.000 1.129 161 D CA 0.508 54.498 54.000 -0.017 0.000 0.885 161 D CB 1.064 41.853 40.800 -0.019 0.000 1.198 161 D HN 0.155 nan 8.370 nan 0.000 0.437 162 T N -0.989 113.552 114.554 -0.023 0.000 2.905 162 T HA 0.237 4.585 4.350 -0.003 0.000 0.283 162 T C 1.239 175.920 174.700 -0.033 0.000 1.031 162 T CA -0.890 61.194 62.100 -0.027 0.000 1.002 162 T CB 1.076 69.930 68.868 -0.023 0.000 1.200 162 T HN 0.119 nan 8.240 nan 0.000 0.560 163 L N 0.624 121.824 121.223 -0.038 0.000 2.013 163 L HA -0.065 4.274 4.340 -0.003 0.000 0.212 163 L C 2.618 179.467 176.870 -0.035 0.000 1.073 163 L CA 2.324 57.138 54.840 -0.044 0.000 0.753 163 L CB -0.917 41.113 42.059 -0.048 0.000 0.890 163 L HN 0.968 nan 8.230 nan 0.000 0.432 164 E N -1.261 118.922 120.200 -0.028 0.000 2.051 164 E HA -0.245 4.104 4.350 -0.003 0.000 0.192 164 E C 2.020 178.608 176.600 -0.019 0.000 0.991 164 E CA 1.951 58.339 56.400 -0.020 0.000 0.799 164 E CB -0.173 29.518 29.700 -0.015 0.000 0.748 164 E HN 0.735 nan 8.360 nan 0.000 0.449 165 T N -0.392 114.151 114.554 -0.019 0.000 2.857 165 T HA -0.144 4.204 4.350 -0.003 0.000 0.266 165 T C 1.968 176.655 174.700 -0.023 0.000 1.048 165 T CA 0.967 63.057 62.100 -0.017 0.000 1.139 165 T CB -0.289 68.570 68.868 -0.015 0.000 0.874 165 T HN 0.148 nan 8.240 nan 0.000 0.455 166 L N 1.804 123.010 121.223 -0.029 0.000 2.056 166 L HA 0.051 4.389 4.340 -0.003 0.000 0.207 166 L C 2.596 179.442 176.870 -0.041 0.000 1.078 166 L CA 1.954 56.773 54.840 -0.035 0.000 0.749 166 L CB -1.297 40.738 42.059 -0.041 0.000 0.901 166 L HN 0.263 nan 8.230 nan 0.000 0.433 167 T N -0.959 113.572 114.554 -0.040 0.000 2.720 167 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 167 T C 1.728 176.401 174.700 -0.045 0.000 1.037 167 T CA 1.976 64.052 62.100 -0.041 0.000 1.144 167 T CB -0.524 68.326 68.868 -0.029 0.000 0.864 167 T HN 0.450 nan 8.240 nan 0.000 0.444 168 T N 1.989 116.524 114.554 -0.032 0.000 2.684 168 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 168 T C 2.031 176.701 174.700 -0.049 0.000 1.036 168 T CA 1.237 63.319 62.100 -0.030 0.000 1.148 168 T CB -0.215 68.646 68.868 -0.012 0.000 0.863 168 T HN 0.439 nan 8.240 nan 0.000 0.436 169 K N 0.410 120.785 120.400 -0.042 0.000 2.057 169 K HA 0.013 4.331 4.320 -0.003 0.000 0.207 169 K C 2.259 178.818 176.600 -0.067 0.000 1.049 169 K CA 1.205 57.465 56.287 -0.045 0.000 0.931 169 K CB -0.309 32.172 32.500 -0.032 0.000 0.714 169 K HN 0.329 nan 8.250 nan 0.000 0.440 170 I N 1.173 121.698 120.570 -0.074 0.000 2.252 170 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 170 I C 2.430 178.459 176.117 -0.147 0.000 1.102 170 I CA 1.263 62.510 61.300 -0.089 0.000 1.385 170 I CB -0.187 37.767 38.000 -0.077 0.000 1.064 170 I HN 0.239 nan 8.210 nan 0.000 0.414 171 Q N 0.510 120.198 119.800 -0.186 0.000 2.124 171 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 171 Q C 2.464 178.078 176.000 -0.643 0.000 0.977 171 Q CA 1.690 57.258 55.803 -0.391 0.000 0.850 171 Q CB -0.256 28.313 28.738 -0.282 0.000 0.901 171 Q HN 0.579 nan 8.270 nan 0.000 0.429 172 A N 0.355 122.988 122.820 -0.312 0.000 1.883 172 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 172 A C 2.327 179.842 177.584 -0.115 0.000 1.186 172 A CA 1.558 53.494 52.037 -0.168 0.000 0.624 172 A CB -0.800 18.168 19.000 -0.054 0.000 0.822 172 A HN 0.222 nan 8.150 nan 0.000 0.444 173 V N 0.126 119.979 119.914 -0.103 0.000 2.295 173 V HA -0.298 3.820 4.120 -0.003 0.000 0.246 173 V C 2.424 178.492 176.094 -0.045 0.000 1.049 173 V CA 2.360 64.628 62.300 -0.053 0.000 1.024 173 V CB -0.967 30.830 31.823 -0.044 0.000 0.648 173 V HN 0.648 nan 8.190 nan 0.000 0.447 174 E N -0.546 119.592 120.200 -0.103 0.000 2.085 174 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 174 E C 2.075 178.744 176.600 0.116 0.000 0.994 174 E CA 1.815 58.194 56.400 -0.035 0.000 0.801 174 E CB -0.296 29.362 29.700 -0.070 0.000 0.743 174 E HN 0.775 nan 8.360 nan 0.000 0.453 175 H N -0.393 118.717 119.070 0.066 0.000 2.423 175 H HA -0.046 4.508 4.556 -0.002 0.000 0.297 175 H C 2.318 177.684 175.328 0.064 0.000 1.075 175 H CA 0.929 57.019 56.048 0.070 0.000 1.342 175 H CB 0.113 29.902 29.762 0.046 0.000 1.395 175 H HN 0.004 nan 8.280 nan 0.000 0.530 176 R N 0.613 121.208 120.500 0.158 0.000 2.075 176 R HA -0.061 4.277 4.340 -0.003 0.000 0.220 176 R C 2.069 178.431 176.300 0.103 0.000 1.118 176 R CA 0.590 56.751 56.100 0.102 0.000 0.986 176 R CB -0.081 30.258 30.300 0.064 0.000 0.884 176 R HN 0.196 nan 8.270 nan 0.000 0.439 177 L N 0.256 121.539 121.223 0.099 0.000 2.109 177 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 177 L C 2.027 179.000 176.870 0.172 0.000 1.086 177 L CA 1.503 56.401 54.840 0.098 0.000 0.760 177 L CB -0.703 41.385 42.059 0.049 0.000 0.910 177 L HN 0.211 nan 8.230 nan 0.000 0.437 178 Y N 0.979 121.308 120.300 0.049 0.000 2.114 178 Y HA -0.082 4.467 4.550 -0.002 0.000 0.284 178 Y C -0.392 175.535 175.900 0.044 0.000 1.143 178 Y CA 0.961 59.088 58.100 0.045 0.000 1.135 178 Y CB -1.902 36.591 38.460 0.056 0.000 0.980 178 Y HN 0.228 nan 8.280 nan 0.000 0.499 179 P HA -0.089 nan 4.420 nan 0.000 0.217 179 P C 1.470 178.828 177.300 0.096 0.000 1.151 179 P CA 2.265 65.405 63.100 0.067 0.000 0.828 179 P CB -0.224 31.498 31.700 0.036 0.000 0.788 180 A N -0.861 122.021 122.820 0.104 0.000 1.933 180 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 180 A C 2.184 179.856 177.584 0.146 0.000 1.175 180 A CA 2.277 54.378 52.037 0.106 0.000 0.628 180 A CB -1.844 17.203 19.000 0.077 0.000 0.814 180 A HN 0.150 nan 8.150 nan 0.000 0.444 181 T N 0.317 114.957 114.554 0.143 0.000 2.812 181 T HA -0.016 4.332 4.350 -0.003 0.000 0.264 181 T C 1.811 176.574 174.700 0.106 0.000 1.042 181 T CA 1.299 63.476 62.100 0.129 0.000 1.140 181 T CB -0.344 68.611 68.868 0.145 0.000 0.870 181 T HN 0.358 nan 8.240 nan 0.000 0.445 182 L N 0.318 121.605 121.223 0.107 0.000 2.042 182 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 182 L C 2.552 179.440 176.870 0.031 0.000 1.076 182 L CA 1.670 56.526 54.840 0.027 0.000 0.749 182 L CB -0.599 41.441 42.059 -0.033 0.000 0.893 182 L HN 0.376 nan 8.230 nan 0.000 0.432 183 H N 0.445 119.512 119.070 -0.006 0.000 2.319 183 H HA -0.202 4.352 4.556 -0.003 0.000 0.299 183 H C 2.292 177.627 175.328 0.012 0.000 1.092 183 H CA 1.978 58.025 56.048 -0.002 0.000 1.302 183 H CB 0.112 29.876 29.762 0.003 0.000 1.373 183 H HN 0.088 nan 8.280 nan 0.000 0.497 184 K N -0.590 119.797 120.400 -0.022 0.000 2.057 184 K HA -0.094 4.224 4.320 -0.003 0.000 0.207 184 K C 2.168 178.737 176.600 -0.052 0.000 1.049 184 K CA 1.243 57.497 56.287 -0.055 0.000 0.931 184 K CB -0.180 32.349 32.500 0.050 0.000 0.714 184 K HN 0.194 nan 8.250 nan 0.000 0.440 185 L N 0.645 121.857 121.223 -0.018 0.000 2.056 185 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 185 L C 1.273 178.141 176.870 -0.002 0.000 1.078 185 L CA 1.651 56.495 54.840 0.006 0.000 0.749 185 L CB 0.020 42.066 42.059 -0.023 0.000 0.901 185 L HN 0.107 nan 8.230 nan 0.000 0.433 186 L N -0.974 120.213 121.223 -0.060 0.000 2.791 186 L HA 0.209 4.548 4.340 -0.003 0.000 0.239 186 L C 0.931 177.818 176.870 0.029 0.000 1.203 186 L CA -0.342 54.502 54.840 0.006 0.000 1.002 186 L CB -0.343 41.714 42.059 -0.004 0.000 1.295 186 L HN 0.056 nan 8.230 nan 0.000 0.504 187 S N 1.273 116.930 115.700 -0.072 0.000 2.558 187 S HA -0.026 4.442 4.470 -0.003 0.000 0.291 187 S C 1.608 176.189 174.600 -0.030 0.000 1.306 187 S CA -0.340 57.782 58.200 -0.130 0.000 1.056 187 S CB 0.602 63.705 63.200 -0.162 0.000 0.836 187 S HN 0.411 nan 8.310 nan 0.000 0.504 188 K N 3.444 123.824 120.400 -0.034 0.000 2.442 188 K HA -0.054 4.264 4.320 -0.003 0.000 0.198 188 K C 1.942 178.543 176.600 0.002 0.000 1.042 188 K CA 1.138 57.428 56.287 0.005 0.000 0.958 188 K CB -0.828 31.669 32.500 -0.004 0.000 0.766 188 K HN 0.559 nan 8.250 nan 0.000 0.474 189 A N 2.214 125.025 122.820 -0.016 0.000 1.851 189 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 189 A C 0.876 178.451 177.584 -0.014 0.000 1.195 189 A CA 1.115 53.144 52.037 -0.014 0.000 0.622 189 A CB -0.396 18.591 19.000 -0.020 0.000 0.831 189 A HN 0.496 nan 8.150 nan 0.000 0.444 190 E N -0.464 119.723 120.200 -0.022 0.000 2.313 190 E HA 0.166 4.514 4.350 -0.003 0.000 0.272 190 E C -0.196 176.393 176.600 -0.019 0.000 1.038 190 E CA -0.434 55.944 56.400 -0.038 0.000 0.863 190 E CB 0.519 30.176 29.700 -0.072 0.000 1.060 190 E HN 0.334 nan 8.360 nan 0.000 0.402 191 N N 2.146 120.830 118.700 -0.027 0.000 2.322 191 N HA -0.046 4.693 4.740 -0.003 0.000 0.194 191 N C 1.106 176.588 175.510 -0.048 0.000 1.126 191 N CA -0.002 53.054 53.050 0.011 0.000 0.845 191 N CB 0.024 38.519 38.487 0.013 0.000 0.976 191 N HN 0.463 nan 8.380 nan 0.000 0.475 192 L N 0.354 121.471 121.223 -0.178 0.000 2.011 192 L HA -0.264 4.074 4.340 -0.003 0.000 0.225 192 L C 1.075 177.648 176.870 -0.497 0.000 1.084 192 L CA 2.036 56.633 54.840 -0.406 0.000 0.791 192 L CB -0.886 40.785 42.059 -0.647 0.000 0.898 192 L HN 0.240 nan 8.230 nan 0.000 0.440 193 Y N -2.651 117.436 120.300 -0.356 0.000 2.478 193 Y HA 0.159 4.707 4.550 -0.003 0.000 0.261 193 Y C 0.771 176.295 175.900 -0.628 0.000 1.127 193 Y CA -0.168 57.599 58.100 -0.555 0.000 1.288 193 Y CB 0.001 37.980 38.460 -0.802 0.000 1.084 193 Y HN 0.094 nan 8.280 nan 0.000 0.530 194 F N -0.003 120.024 119.950 0.128 0.000 2.928 194 F HA 0.348 4.873 4.527 -0.003 0.000 0.337 194 F C 0.442 176.269 175.800 0.046 0.000 1.259 194 F CA -1.290 56.763 58.000 0.089 0.000 1.267 194 F CB -0.439 38.599 39.000 0.063 0.000 0.986 194 F HN -0.125 nan 8.300 nan 0.000 0.507 195 Q N 0.000 119.872 119.800 0.121 0.000 2.315 195 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 195 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 195 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 195 Q HN 0.000 nan 8.270 nan 0.000 0.481