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 2j4j_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EGSQSVQAGT YELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.435 176.300 0.224 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 N N 0.217 119.095 118.700 0.297 0.000 2.405 2 N HA 0.848 5.588 4.740 -0.000 0.000 0.299 2 N C -1.537 174.165 175.510 0.319 0.000 1.075 2 N CA -0.346 52.936 53.050 0.388 0.000 0.884 2 N CB 2.104 40.832 38.487 0.400 0.000 1.194 2 N HN 0.810 nan 8.380 nan 0.000 0.491 3 I N 1.453 122.195 120.570 0.287 0.000 2.686 3 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 3 I C -1.399 174.751 176.117 0.056 0.000 1.114 3 I CA -0.786 60.574 61.300 0.101 0.000 1.038 3 I CB 1.560 39.509 38.000 -0.085 0.000 1.238 3 I HN 0.238 nan 8.210 nan 0.000 0.420 4 I N 7.257 127.810 120.570 -0.029 0.000 2.441 4 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 4 I C -0.763 175.310 176.117 -0.073 0.000 0.994 4 I CA -0.781 60.483 61.300 -0.061 0.000 1.144 4 I CB 1.525 39.444 38.000 -0.135 0.000 1.314 4 I HN 0.369 nan 8.210 nan 0.000 0.445 5 L N 6.902 128.087 121.223 -0.063 0.000 2.316 5 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 5 L C -0.281 176.537 176.870 -0.087 0.000 1.006 5 L CA -0.630 54.164 54.840 -0.076 0.000 0.836 5 L CB 0.905 42.921 42.059 -0.071 0.000 1.221 5 L HN 0.492 nan 8.230 nan 0.000 0.418 6 K N 5.841 126.189 120.400 -0.088 0.000 2.258 6 K HA 0.501 4.820 4.320 -0.000 0.000 0.284 6 K C -1.112 175.446 176.600 -0.071 0.000 1.051 6 K CA -0.196 56.040 56.287 -0.084 0.000 0.923 6 K CB 0.528 32.981 32.500 -0.078 0.000 1.046 6 K HN 0.535 nan 8.250 nan 0.000 0.474 7 I N 3.766 124.288 120.570 -0.080 0.000 2.354 7 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 7 I C 0.175 176.305 176.117 0.022 0.000 1.007 7 I CA -0.551 60.667 61.300 -0.136 0.000 1.167 7 I CB 0.642 38.425 38.000 -0.362 0.000 1.320 7 I HN 0.728 nan 8.210 nan 0.000 0.458 8 S N 4.137 119.894 115.700 0.095 0.000 2.558 8 S HA 0.088 4.558 4.470 -0.000 0.000 0.291 8 S C 1.635 176.403 174.600 0.279 0.000 1.306 8 S CA 0.483 58.805 58.200 0.202 0.000 1.056 8 S CB 0.831 64.222 63.200 0.318 0.000 0.836 8 S HN 0.883 nan 8.310 nan 0.000 0.504 9 G N 3.832 112.816 108.800 0.307 0.000 2.450 9 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 9 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 9 G C 1.340 176.471 174.900 0.386 0.000 1.130 9 G CA 0.825 46.161 45.100 0.393 0.000 0.760 9 G HN 0.833 nan 8.290 nan 0.000 0.557 10 K N -0.502 120.078 120.400 0.300 0.000 2.152 10 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 10 K C 2.011 178.668 176.600 0.095 0.000 1.048 10 K CA 0.987 57.416 56.287 0.236 0.000 0.933 10 K CB -0.326 32.339 32.500 0.275 0.000 0.721 10 K HN 0.391 nan 8.250 nan 0.000 0.447 11 F N 0.500 120.216 119.950 -0.391 0.000 2.154 11 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 11 F C 1.382 176.774 175.800 -0.681 0.000 1.087 11 F CA 1.484 58.875 58.000 -1.015 0.000 1.274 11 F CB -0.027 38.160 39.000 -1.355 0.000 1.009 11 F HN -0.084 nan 8.300 nan 0.000 0.485 12 F N 0.099 120.080 119.950 0.052 0.000 2.473 12 F HA -0.019 4.508 4.527 -0.000 0.000 0.294 12 F C 2.017 177.803 175.800 -0.023 0.000 1.103 12 F CA 0.490 58.503 58.000 0.022 0.000 1.442 12 F CB -0.587 38.479 39.000 0.111 0.000 1.097 12 F HN -0.121 nan 8.300 nan 0.000 0.547 13 D N 0.605 121.093 120.400 0.147 0.000 2.178 13 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 13 D C 1.839 178.151 176.300 0.021 0.000 0.980 13 D CA 1.060 55.119 54.000 0.097 0.000 0.842 13 D CB -0.351 40.514 40.800 0.110 0.000 0.948 13 D HN 0.389 nan 8.370 nan 0.000 0.472 14 E N 0.243 120.409 120.200 -0.057 0.000 2.204 14 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 14 E C 0.095 176.641 176.600 -0.091 0.000 0.989 14 E CA 0.501 56.849 56.400 -0.086 0.000 0.824 14 E CB 0.040 29.648 29.700 -0.154 0.000 0.756 14 E HN 0.065 nan 8.360 nan 0.000 0.477 15 D N 0.939 121.280 120.400 -0.097 0.000 2.699 15 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 15 D C -0.955 175.296 176.300 -0.082 0.000 1.136 15 D CA 0.604 54.570 54.000 -0.056 0.000 0.668 15 D CB -1.517 39.279 40.800 -0.007 0.000 1.060 15 D HN 0.276 nan 8.370 nan 0.000 0.429 16 N N -0.385 118.220 118.700 -0.158 0.000 2.354 16 N HA 0.316 5.056 4.740 -0.000 0.000 0.287 16 N C 1.051 176.471 175.510 -0.150 0.000 1.016 16 N CA -0.613 52.352 53.050 -0.142 0.000 0.871 16 N CB 1.710 40.099 38.487 -0.163 0.000 1.299 16 N HN -0.017 nan 8.380 nan 0.000 0.482 17 V N 3.786 123.653 119.914 -0.079 0.000 2.332 17 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 17 V C 1.372 177.434 176.094 -0.053 0.000 1.055 17 V CA 2.069 64.341 62.300 -0.047 0.000 1.038 17 V CB -0.337 31.477 31.823 -0.016 0.000 0.651 17 V HN 0.750 nan 8.190 nan 0.000 0.450 18 D N -0.050 120.314 120.400 -0.060 0.000 2.149 18 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 18 D C 1.940 178.201 176.300 -0.064 0.000 0.990 18 D CA 1.518 55.492 54.000 -0.043 0.000 0.839 18 D CB -0.538 40.241 40.800 -0.035 0.000 0.948 18 D HN 0.465 nan 8.370 nan 0.000 0.460 19 N N 0.895 119.485 118.700 -0.183 0.000 2.018 19 N HA -0.126 4.614 4.740 -0.000 0.000 0.196 19 N C 2.107 177.578 175.510 -0.064 0.000 1.043 19 N CA 0.620 53.463 53.050 -0.344 0.000 0.856 19 N CB -0.694 37.155 38.487 -1.064 0.000 1.042 19 N HN 0.216 nan 8.380 nan 0.000 0.423 20 L N 0.339 121.529 121.223 -0.055 0.000 2.046 20 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 20 L C 2.003 178.939 176.870 0.110 0.000 1.077 20 L CA 0.611 55.530 54.840 0.131 0.000 0.747 20 L CB -0.309 41.809 42.059 0.099 0.000 0.896 20 L HN 0.184 nan 8.230 nan 0.000 0.432 21 I N -0.781 119.823 120.570 0.057 0.000 2.208 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 21 I C 2.603 178.758 176.117 0.064 0.000 1.097 21 I CA 1.472 62.804 61.300 0.054 0.000 1.363 21 I CB -0.957 37.062 38.000 0.031 0.000 1.051 21 I HN 0.128 nan 8.210 nan 0.000 0.413 22 V N 0.779 120.735 119.914 0.071 0.000 2.379 22 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 22 V C 2.460 178.610 176.094 0.092 0.000 1.044 22 V CA 1.322 63.669 62.300 0.078 0.000 1.036 22 V CB -0.229 31.644 31.823 0.083 0.000 0.664 22 V HN 0.326 nan 8.190 nan 0.000 0.453 23 L N 0.813 122.116 121.223 0.133 0.000 1.989 23 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 23 L C 2.598 179.503 176.870 0.058 0.000 1.071 23 L CA 2.440 57.327 54.840 0.078 0.000 0.749 23 L CB -1.152 40.943 42.059 0.060 0.000 0.890 23 L HN 0.283 nan 8.230 nan 0.000 0.431 24 R N -0.653 119.895 120.500 0.079 0.000 2.112 24 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 24 R C 2.301 178.636 176.300 0.057 0.000 1.137 24 R CA 2.526 58.668 56.100 0.070 0.000 0.944 24 R CB -0.407 29.939 30.300 0.076 0.000 0.857 24 R HN 0.613 nan 8.270 nan 0.000 0.435 25 Q N -0.461 119.371 119.800 0.055 0.000 2.061 25 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 25 Q C 2.172 178.198 176.000 0.043 0.000 0.984 25 Q CA 2.357 58.188 55.803 0.047 0.000 0.846 25 Q CB -0.069 28.695 28.738 0.045 0.000 0.902 25 Q HN 0.357 nan 8.270 nan 0.000 0.421 26 S N 0.815 116.538 115.700 0.039 0.000 2.370 26 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 26 S C 1.965 176.581 174.600 0.026 0.000 1.033 26 S CA 1.156 59.372 58.200 0.027 0.000 1.011 26 S CB -0.316 62.894 63.200 0.016 0.000 0.852 26 S HN 0.257 nan 8.310 nan 0.000 0.457 27 I N 1.546 122.135 120.570 0.032 0.000 2.179 27 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 27 I C 2.396 178.549 176.117 0.060 0.000 1.088 27 I CA 1.279 62.604 61.300 0.043 0.000 1.357 27 I CB -0.231 37.799 38.000 0.049 0.000 1.051 27 I HN 0.170 nan 8.210 nan 0.000 0.409 28 K N 0.440 120.873 120.400 0.057 0.000 2.063 28 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 28 K C 2.095 178.734 176.600 0.065 0.000 1.048 28 K CA 1.430 57.752 56.287 0.059 0.000 0.928 28 K CB -0.188 32.343 32.500 0.051 0.000 0.713 28 K HN 0.274 nan 8.250 nan 0.000 0.442 29 E N 0.576 120.812 120.200 0.060 0.000 2.110 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 29 E C 1.954 178.615 176.600 0.102 0.000 0.988 29 E CA 0.857 57.298 56.400 0.068 0.000 0.804 29 E CB 0.013 29.745 29.700 0.053 0.000 0.745 29 E HN 0.230 nan 8.360 nan 0.000 0.458 30 L N 0.166 121.449 121.223 0.100 0.000 2.027 30 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 30 L C 2.594 179.619 176.870 0.258 0.000 1.074 30 L CA 1.094 56.038 54.840 0.172 0.000 0.745 30 L CB -0.446 41.642 42.059 0.048 0.000 0.898 30 L HN 0.132 nan 8.230 nan 0.000 0.433 31 A N 0.054 122.971 122.820 0.163 0.000 1.865 31 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 31 A C 1.915 179.560 177.584 0.102 0.000 1.191 31 A CA 2.205 54.320 52.037 0.130 0.000 0.623 31 A CB -0.699 18.353 19.000 0.087 0.000 0.826 31 A HN 0.395 nan 8.150 nan 0.000 0.444 32 D N 0.026 120.479 120.400 0.088 0.000 2.263 32 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 32 D C 1.044 177.384 176.300 0.067 0.000 0.971 32 D CA 0.834 54.873 54.000 0.064 0.000 0.867 32 D CB -0.481 40.353 40.800 0.056 0.000 0.929 32 D HN 0.556 nan 8.370 nan 0.000 0.492 33 N N -0.232 118.535 118.700 0.113 0.000 2.314 33 N HA 0.110 4.850 4.740 -0.000 0.000 0.200 33 N C 0.865 176.369 175.510 -0.010 0.000 1.135 33 N CA 0.365 53.475 53.050 0.100 0.000 0.835 33 N CB 1.069 39.682 38.487 0.211 0.000 0.989 33 N HN 0.144 nan 8.380 nan 0.000 0.478 34 G N 0.889 109.681 108.800 -0.012 0.000 2.141 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 34 G C -0.174 174.613 174.900 -0.188 0.000 0.982 34 G CA -0.357 44.673 45.100 -0.117 0.000 0.662 34 G HN 0.256 nan 8.290 nan 0.000 0.527 35 F N 1.119 121.094 119.950 0.042 0.000 2.394 35 F HA 0.585 5.112 4.527 -0.000 0.000 0.340 35 F C 1.323 177.166 175.800 0.072 0.000 1.105 35 F CA -0.750 57.289 58.000 0.065 0.000 1.124 35 F CB 0.958 39.999 39.000 0.069 0.000 1.145 35 F HN -0.109 nan 8.300 nan 0.000 0.505 36 R N 2.179 122.860 120.500 0.301 0.000 2.357 36 R HA 0.558 4.898 4.340 -0.000 0.000 0.296 36 R C -1.207 175.337 176.300 0.407 0.000 1.052 36 R CA -0.589 55.658 56.100 0.246 0.000 0.988 36 R CB 1.388 31.784 30.300 0.161 0.000 1.025 36 R HN 0.368 nan 8.270 nan 0.000 0.469 37 V N 1.847 121.970 119.914 0.348 0.000 2.540 37 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 37 V C 0.460 176.856 176.094 0.504 0.000 1.035 37 V CA -0.877 61.633 62.300 0.350 0.000 0.873 37 V CB 1.920 33.851 31.823 0.181 0.000 0.992 37 V HN 0.947 nan 8.190 nan 0.000 0.428 38 G N 3.867 112.944 108.800 0.461 0.000 2.420 38 G HA2 0.810 4.770 3.960 -0.000 0.000 0.331 38 G HA3 0.810 4.770 3.960 -0.000 0.000 0.331 38 G C -1.103 173.891 174.900 0.157 0.000 1.168 38 G CA -0.574 44.770 45.100 0.408 0.000 0.936 38 G HN 0.603 nan 8.290 nan 0.000 0.479 39 I N 0.924 121.570 120.570 0.126 0.000 2.498 39 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 39 I C -0.688 175.407 176.117 -0.037 0.000 1.032 39 I CA -1.023 60.288 61.300 0.018 0.000 1.073 39 I CB 2.588 40.599 38.000 0.017 0.000 1.251 39 I HN 0.094 nan 8.210 nan 0.000 0.426 40 V N 3.775 123.631 119.914 -0.098 0.000 2.448 40 V HA 0.486 4.605 4.120 -0.000 0.000 0.295 40 V C 0.085 176.107 176.094 -0.120 0.000 1.025 40 V CA -0.555 61.652 62.300 -0.155 0.000 0.859 40 V CB 1.916 33.605 31.823 -0.223 0.000 0.988 40 V HN 0.852 nan 8.190 nan 0.000 0.431 41 T N 1.531 116.001 114.554 -0.140 0.000 2.824 41 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 41 T C 0.398 175.020 174.700 -0.130 0.000 0.995 41 T CA -0.289 61.754 62.100 -0.095 0.000 1.009 41 T CB 1.655 70.380 68.868 -0.238 0.000 0.955 41 T HN 0.884 nan 8.240 nan 0.000 0.452 42 G N 0.535 109.330 108.800 -0.009 0.000 2.599 42 G HA2 0.480 4.440 3.960 -0.000 0.000 0.264 42 G HA3 0.480 4.440 3.960 -0.000 0.000 0.264 42 G C 0.932 175.794 174.900 -0.063 0.000 1.200 42 G CA -0.522 44.571 45.100 -0.013 0.000 0.896 42 G HN 1.031 nan 8.290 nan 0.000 0.536 43 G N -1.175 107.598 108.800 -0.044 0.000 2.539 43 G HA2 0.426 4.386 3.960 -0.000 0.000 0.215 43 G HA3 0.426 4.386 3.960 -0.000 0.000 0.215 43 G C 1.219 176.140 174.900 0.035 0.000 1.141 43 G CA 0.944 46.014 45.100 -0.050 0.000 0.806 43 G HN 1.858 nan 8.290 nan 0.000 0.533 44 G N 0.146 109.016 108.800 0.118 0.000 2.564 44 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 44 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 44 G C 1.523 176.544 174.900 0.202 0.000 1.242 44 G CA 1.444 46.675 45.100 0.219 0.000 0.951 44 G HN 1.327 nan 8.290 nan 0.000 0.564 45 S N -1.745 114.080 115.700 0.208 0.000 2.436 45 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 45 S C 2.215 176.914 174.600 0.164 0.000 1.014 45 S CA 2.089 60.403 58.200 0.190 0.000 0.950 45 S CB -0.455 62.840 63.200 0.159 0.000 0.784 45 S HN 1.070 nan 8.310 nan 0.000 0.504 46 T N 3.034 117.684 114.554 0.161 0.000 2.684 46 T HA -0.043 4.306 4.350 -0.000 0.000 0.267 46 T C 2.215 177.057 174.700 0.236 0.000 1.036 46 T CA 1.637 63.858 62.100 0.203 0.000 1.148 46 T CB -0.923 68.029 68.868 0.139 0.000 0.863 46 T HN 0.650 nan 8.240 nan 0.000 0.436 47 A N 1.675 124.572 122.820 0.127 0.000 1.883 47 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 47 A C 2.372 180.026 177.584 0.117 0.000 1.186 47 A CA 1.688 53.781 52.037 0.092 0.000 0.624 47 A CB -0.506 18.499 19.000 0.009 0.000 0.822 47 A HN 0.206 nan 8.150 nan 0.000 0.444 48 R N -0.607 119.949 120.500 0.093 0.000 2.081 48 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 48 R C 2.340 178.697 176.300 0.095 0.000 1.131 48 R CA 1.786 57.931 56.100 0.076 0.000 0.960 48 R CB -0.686 29.681 30.300 0.112 0.000 0.856 48 R HN 0.666 nan 8.270 nan 0.000 0.436 49 R N -1.101 119.470 120.500 0.117 0.000 2.073 49 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 49 R C 1.860 178.164 176.300 0.007 0.000 1.134 49 R CA 1.636 57.770 56.100 0.056 0.000 0.952 49 R CB -0.372 29.962 30.300 0.056 0.000 0.850 49 R HN 0.226 nan 8.270 nan 0.000 0.433 50 Y N 0.444 120.765 120.300 0.035 0.000 2.200 50 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 50 Y C 2.145 178.067 175.900 0.036 0.000 1.137 50 Y CA 1.548 59.670 58.100 0.037 0.000 1.163 50 Y CB -0.148 38.341 38.460 0.048 0.000 0.988 50 Y HN 0.056 nan 8.280 nan 0.000 0.518 51 I N -0.027 120.648 120.570 0.176 0.000 2.163 51 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 51 I C 2.555 178.710 176.117 0.063 0.000 1.085 51 I CA 1.598 62.960 61.300 0.103 0.000 1.347 51 I CB -0.346 37.693 38.000 0.064 0.000 1.044 51 I HN 0.157 nan 8.210 nan 0.000 0.408 52 K N 0.906 121.333 120.400 0.045 0.000 2.026 52 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 52 K C 2.244 178.850 176.600 0.010 0.000 1.048 52 K CA 1.545 57.847 56.287 0.025 0.000 0.929 52 K CB -0.150 32.363 32.500 0.020 0.000 0.713 52 K HN 0.099 nan 8.250 nan 0.000 0.439 53 L N 1.017 122.232 121.223 -0.013 0.000 2.017 53 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 53 L C 2.276 179.144 176.870 -0.003 0.000 1.073 53 L CA 2.117 56.938 54.840 -0.031 0.000 0.745 53 L CB -0.619 41.383 42.059 -0.094 0.000 0.894 53 L HN 0.255 nan 8.230 nan 0.000 0.432 54 A N -0.672 122.164 122.820 0.026 0.000 1.933 54 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 54 A C 2.514 180.122 177.584 0.040 0.000 1.175 54 A CA 1.780 53.845 52.037 0.047 0.000 0.628 54 A CB -0.663 18.392 19.000 0.092 0.000 0.814 54 A HN 0.496 nan 8.150 nan 0.000 0.444 55 R N -0.087 120.437 120.500 0.040 0.000 2.096 55 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 55 R C 1.903 178.216 176.300 0.022 0.000 1.127 55 R CA 1.711 57.832 56.100 0.035 0.000 0.968 55 R CB -0.272 30.048 30.300 0.033 0.000 0.861 55 R HN 0.674 nan 8.270 nan 0.000 0.440 56 E N 0.346 120.554 120.200 0.014 0.000 2.204 56 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 56 E C 1.655 178.258 176.600 0.004 0.000 0.990 56 E CA 1.437 57.840 56.400 0.006 0.000 0.821 56 E CB -0.126 29.574 29.700 -0.001 0.000 0.750 56 E HN 0.607 nan 8.360 nan 0.000 0.477 57 I N -3.961 116.612 120.570 0.005 0.000 3.875 57 I HA 0.370 4.540 4.170 -0.000 0.000 0.329 57 I C 1.045 177.164 176.117 0.003 0.000 1.295 57 I CA 0.352 61.652 61.300 0.001 0.000 1.129 57 I CB 0.336 38.333 38.000 -0.004 0.000 1.008 57 I HN 0.064 nan 8.210 nan 0.000 0.413 58 G N 2.171 110.977 108.800 0.010 0.000 2.132 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 58 G C 0.073 174.984 174.900 0.019 0.000 0.989 58 G CA -0.011 45.097 45.100 0.014 0.000 0.676 58 G HN 0.473 nan 8.290 nan 0.000 0.522 59 I N 1.759 122.344 120.570 0.026 0.000 2.556 59 I HA 0.378 4.547 4.170 -0.000 0.000 0.284 59 I C 1.626 177.797 176.117 0.091 0.000 1.114 59 I CA 0.456 61.780 61.300 0.039 0.000 1.418 59 I CB 0.743 38.772 38.000 0.049 0.000 1.394 59 I HN 0.197 nan 8.210 nan 0.000 0.552 60 G N 3.887 112.771 108.800 0.139 0.000 2.636 60 G HA2 0.002 3.962 3.960 -0.000 0.000 0.246 60 G HA3 0.002 3.962 3.960 -0.000 0.000 0.246 60 G C 0.653 175.665 174.900 0.187 0.000 1.216 60 G CA -0.274 44.931 45.100 0.175 0.000 0.854 60 G HN 0.744 nan 8.290 nan 0.000 0.572 61 E N 0.566 120.830 120.200 0.107 0.000 2.153 61 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 61 E C 2.683 179.294 176.600 0.019 0.000 0.988 61 E CA 1.693 58.127 56.400 0.057 0.000 0.811 61 E CB -0.253 29.464 29.700 0.028 0.000 0.746 61 E HN 0.502 nan 8.360 nan 0.000 0.466 62 A N -0.494 122.306 122.820 -0.032 0.000 1.908 62 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 62 A C 1.920 179.355 177.584 -0.248 0.000 1.181 62 A CA 1.656 53.569 52.037 -0.207 0.000 0.627 62 A CB -0.893 17.866 19.000 -0.402 0.000 0.818 62 A HN 0.418 nan 8.150 nan 0.000 0.445 63 Y N -0.027 120.298 120.300 0.042 0.000 2.337 63 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 63 Y C 2.152 178.092 175.900 0.067 0.000 1.123 63 Y CA 0.847 58.983 58.100 0.061 0.000 1.201 63 Y CB -0.395 38.100 38.460 0.059 0.000 1.011 63 Y HN 0.156 nan 8.280 nan 0.000 0.545 64 L N -0.356 120.973 121.223 0.177 0.000 2.017 64 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 64 L C 1.955 178.866 176.870 0.068 0.000 1.073 64 L CA 1.447 56.356 54.840 0.116 0.000 0.745 64 L CB -0.537 41.572 42.059 0.082 0.000 0.894 64 L HN 0.171 nan 8.230 nan 0.000 0.432 65 D N 0.245 120.657 120.400 0.020 0.000 2.123 65 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 65 D C 2.414 178.702 176.300 -0.020 0.000 0.992 65 D CA 1.177 55.164 54.000 -0.022 0.000 0.833 65 D CB -0.142 40.626 40.800 -0.054 0.000 0.954 65 D HN 0.257 nan 8.370 nan 0.000 0.455 66 L N 0.206 121.433 121.223 0.007 0.000 2.083 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 66 L C 2.564 179.528 176.870 0.156 0.000 1.083 66 L CA 0.570 55.437 54.840 0.045 0.000 0.752 66 L CB -0.325 41.806 42.059 0.121 0.000 0.899 66 L HN 0.057 nan 8.230 nan 0.000 0.433 67 L N -0.546 120.788 121.223 0.186 0.000 2.046 67 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 67 L C 2.685 179.611 176.870 0.093 0.000 1.077 67 L CA 1.378 56.330 54.840 0.186 0.000 0.747 67 L CB -1.130 41.042 42.059 0.189 0.000 0.896 67 L HN 0.316 nan 8.230 nan 0.000 0.432 68 G N 0.258 109.084 108.800 0.043 0.000 2.418 68 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 68 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 68 G C 1.589 176.447 174.900 -0.070 0.000 1.158 68 G CA 0.731 45.822 45.100 -0.016 0.000 0.771 68 G HN 0.282 nan 8.290 nan 0.000 0.545 69 I N -0.966 119.537 120.570 -0.111 0.000 2.179 69 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 69 I C 2.591 178.547 176.117 -0.269 0.000 1.088 69 I CA 1.044 62.204 61.300 -0.234 0.000 1.357 69 I CB -0.243 37.565 38.000 -0.319 0.000 1.051 69 I HN 0.264 nan 8.210 nan 0.000 0.409 70 W N 0.558 121.812 121.300 -0.075 0.000 2.363 70 W HA -0.156 4.504 4.660 -0.000 0.000 0.296 70 W C 2.713 179.153 176.519 -0.132 0.000 1.212 70 W CA 0.996 58.288 57.345 -0.087 0.000 1.260 70 W CB -0.298 29.108 29.460 -0.090 0.000 1.131 70 W HN 0.084 nan 8.180 nan 0.000 0.530 71 A N 0.305 123.146 122.820 0.035 0.000 1.902 71 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 71 A C 2.077 179.601 177.584 -0.099 0.000 1.181 71 A CA 2.376 54.377 52.037 -0.058 0.000 0.623 71 A CB -1.376 17.584 19.000 -0.066 0.000 0.818 71 A HN 0.269 nan 8.150 nan 0.000 0.443 72 S N 0.011 115.634 115.700 -0.129 0.000 2.382 72 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 72 S C 1.993 176.455 174.600 -0.229 0.000 1.027 72 S CA 1.360 59.438 58.200 -0.203 0.000 0.991 72 S CB -0.486 62.590 63.200 -0.207 0.000 0.823 72 S HN 0.611 nan 8.310 nan 0.000 0.469 73 R N 0.228 120.632 120.500 -0.160 0.000 2.115 73 R HA 0.117 4.456 4.340 -0.000 0.000 0.230 73 R C 2.338 178.639 176.300 0.000 0.000 1.111 73 R CA 1.110 57.135 56.100 -0.125 0.000 0.976 73 R CB -0.606 29.670 30.300 -0.041 0.000 0.870 73 R HN 0.394 nan 8.270 nan 0.000 0.445 74 L N 1.501 122.752 121.223 0.046 0.000 2.046 74 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 74 L C 1.138 177.942 176.870 -0.111 0.000 1.077 74 L CA 1.874 56.738 54.840 0.040 0.000 0.747 74 L CB -0.575 41.485 42.059 0.002 0.000 0.896 74 L HN 0.135 nan 8.230 nan 0.000 0.432 75 N N -0.641 117.875 118.700 -0.308 0.000 2.166 75 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 75 N C 1.853 177.090 175.510 -0.455 0.000 1.019 75 N CA 1.064 53.737 53.050 -0.628 0.000 0.856 75 N CB -0.270 37.420 38.487 -1.329 0.000 0.993 75 N HN 0.511 nan 8.380 nan 0.000 0.426 76 A N 0.527 123.121 122.820 -0.376 0.000 1.902 76 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 76 A C 1.659 178.994 177.584 -0.415 0.000 1.181 76 A CA 1.195 53.018 52.037 -0.357 0.000 0.623 76 A CB -0.878 17.879 19.000 -0.405 0.000 0.818 76 A HN 0.307 nan 8.150 nan 0.000 0.443 77 Y N -0.789 119.292 120.300 -0.366 0.000 2.181 77 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 77 Y C 2.238 177.677 175.900 -0.768 0.000 1.146 77 Y CA 1.337 59.016 58.100 -0.702 0.000 1.164 77 Y CB -0.611 37.447 38.460 -0.670 0.000 0.982 77 Y HN 0.331 nan 8.280 nan 0.000 0.515 78 L N -0.549 120.561 121.223 -0.189 0.000 1.990 78 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 78 L C 2.226 179.137 176.870 0.069 0.000 1.072 78 L CA 1.635 56.481 54.840 0.010 0.000 0.755 78 L CB -1.026 41.095 42.059 0.103 0.000 0.889 78 L HN 0.054 nan 8.230 nan 0.000 0.432 79 V N -0.490 119.457 119.914 0.055 0.000 2.295 79 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 79 V C 2.601 178.726 176.094 0.052 0.000 1.049 79 V CA 2.242 64.602 62.300 0.100 0.000 1.024 79 V CB -0.571 31.312 31.823 0.101 0.000 0.648 79 V HN 0.613 nan 8.190 nan 0.000 0.447 80 M N -0.622 118.945 119.600 -0.055 0.000 2.080 80 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 80 M C 2.174 178.585 176.300 0.184 0.000 1.068 80 M CA 2.203 57.498 55.300 -0.008 0.000 1.109 80 M CB -0.294 32.218 32.600 -0.145 0.000 1.342 80 M HN 0.346 nan 8.290 nan 0.000 0.405 81 F N -0.255 119.750 119.950 0.093 0.000 2.216 81 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 81 F C 2.803 178.646 175.800 0.072 0.000 1.085 81 F CA 0.819 58.869 58.000 0.083 0.000 1.326 81 F CB -0.555 38.501 39.000 0.093 0.000 1.027 81 F HN 0.401 nan 8.300 nan 0.000 0.497 82 S N 0.466 116.319 115.700 0.255 0.000 2.474 82 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 82 S C 1.502 176.182 174.600 0.134 0.000 0.997 82 S CA 0.701 59.004 58.200 0.173 0.000 0.949 82 S CB -0.595 62.700 63.200 0.157 0.000 0.766 82 S HN 0.457 nan 8.310 nan 0.000 0.517 83 L N 0.185 121.490 121.223 0.136 0.000 2.554 83 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 83 L C 1.595 178.525 176.870 0.099 0.000 1.104 83 L CA -0.018 54.886 54.840 0.106 0.000 0.866 83 L CB -0.521 41.596 42.059 0.097 0.000 1.047 83 L HN 0.324 nan 8.230 nan 0.000 0.468 84 Q N 0.187 120.057 119.800 0.117 0.000 2.267 84 Q HA -0.401 3.939 4.340 -0.000 0.000 0.429 84 Q C 0.906 176.951 176.000 0.075 0.000 0.637 84 Q CA 2.169 58.025 55.803 0.090 0.000 0.942 84 Q CB -0.821 27.955 28.738 0.063 0.000 2.719 84 Q HN 0.287 nan 8.270 nan 0.000 0.927 85 D N 0.135 120.569 120.400 0.057 0.000 2.264 85 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 85 D C 1.816 178.149 176.300 0.055 0.000 0.966 85 D CA 0.816 54.846 54.000 0.050 0.000 0.864 85 D CB -0.103 40.720 40.800 0.038 0.000 0.933 85 D HN 0.251 nan 8.370 nan 0.000 0.499 86 L N 0.021 121.280 121.223 0.060 0.000 2.191 86 L HA -0.029 4.310 4.340 -0.000 0.000 0.212 86 L C 1.094 178.005 176.870 0.069 0.000 1.103 86 L CA 0.354 55.229 54.840 0.059 0.000 0.769 86 L CB -0.203 41.893 42.059 0.062 0.000 0.908 86 L HN -0.068 nan 8.230 nan 0.000 0.438 87 A N -1.457 121.413 122.820 0.084 0.000 2.312 87 A HA 0.306 4.626 4.320 -0.000 0.000 0.326 87 A C -1.028 176.628 177.584 0.119 0.000 1.172 87 A CA -0.437 51.661 52.037 0.103 0.000 0.821 87 A CB 0.262 19.322 19.000 0.099 0.000 1.166 87 A HN 0.129 nan 8.150 nan 0.000 0.493 88 Y N 3.041 123.344 120.300 0.004 0.000 2.526 88 Y HA 0.195 4.745 4.550 -0.000 0.000 0.330 88 Y C 0.495 176.410 175.900 0.025 0.000 1.156 88 Y CA -0.215 57.865 58.100 -0.034 0.000 1.419 88 Y CB 0.494 38.886 38.460 -0.114 0.000 1.250 88 Y HN 0.537 nan 8.280 nan 0.000 0.540 89 M N 8.305 127.566 119.600 -0.565 0.000 3.561 89 M HA 0.117 4.597 4.480 -0.000 0.000 0.230 89 M C -0.789 175.333 176.300 -0.298 0.000 1.387 89 M CA 0.532 55.672 55.300 -0.268 0.000 1.570 89 M CB -1.403 31.140 32.600 -0.096 0.000 1.057 89 M HN 0.681 nan 8.290 nan 0.000 0.607 90 H N -0.064 118.787 119.070 -0.364 0.000 3.087 90 H HA 0.337 4.893 4.556 -0.000 0.000 0.348 90 H C -1.897 173.399 175.328 -0.054 0.000 1.092 90 H CA -0.381 55.580 56.048 -0.144 0.000 1.285 90 H CB 2.134 31.804 29.762 -0.154 0.000 1.875 90 H HN 0.082 nan 8.280 nan 0.000 0.512 91 V N 7.598 127.171 119.914 -0.568 0.000 2.353 91 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 91 V C -1.945 173.822 176.094 -0.545 0.000 1.049 91 V CA -1.269 60.703 62.300 -0.547 0.000 0.896 91 V CB 0.781 32.078 31.823 -0.877 0.000 1.025 91 V HN 0.561 nan 8.190 nan 0.000 0.475 92 P HA 0.174 nan 4.420 nan 0.000 0.271 92 P C -0.223 177.128 177.300 0.086 0.000 1.216 92 P CA -0.129 63.014 63.100 0.072 0.000 0.776 92 P CB 1.055 32.939 31.700 0.307 0.000 0.881 93 Q N 0.268 120.095 119.800 0.045 0.000 2.282 93 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 93 Q C 0.498 176.453 176.000 -0.075 0.000 0.878 93 Q CA 0.168 55.976 55.803 0.008 0.000 0.944 93 Q CB 0.420 29.137 28.738 -0.036 0.000 1.100 93 Q HN 0.614 nan 8.270 nan 0.000 0.509 94 S N -1.591 113.887 115.700 -0.370 0.000 2.638 94 S HA 0.259 4.728 4.470 -0.000 0.000 0.274 94 S C 0.316 174.126 174.600 -1.317 0.000 1.157 94 S CA -0.879 56.775 58.200 -0.909 0.000 0.826 94 S CB 0.966 63.935 63.200 -0.385 0.000 1.139 94 S HN 0.046 nan 8.310 nan 0.000 0.474 95 L N 1.205 121.593 121.223 -1.391 0.000 2.012 95 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 95 L C 2.243 179.004 176.870 -0.182 0.000 1.073 95 L CA 2.282 56.746 54.840 -0.626 0.000 0.748 95 L CB -1.421 40.466 42.059 -0.288 0.000 0.891 95 L HN 0.978 nan 8.230 nan 0.000 0.431 96 E N -0.157 119.936 120.200 -0.178 0.000 2.070 96 E HA -0.283 4.066 4.350 -0.000 0.000 0.197 96 E C 1.948 178.542 176.600 -0.010 0.000 1.004 96 E CA 1.754 58.117 56.400 -0.062 0.000 0.805 96 E CB -0.113 29.548 29.700 -0.064 0.000 0.744 96 E HN 0.601 nan 8.360 nan 0.000 0.451 97 E N -0.070 120.117 120.200 -0.022 0.000 2.153 97 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 97 E C 1.839 178.528 176.600 0.149 0.000 0.988 97 E CA 0.718 57.165 56.400 0.078 0.000 0.811 97 E CB -0.168 29.612 29.700 0.133 0.000 0.746 97 E HN 0.231 nan 8.360 nan 0.000 0.466 98 F N 1.307 121.270 119.950 0.021 0.000 2.134 98 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 98 F C 1.938 177.830 175.800 0.153 0.000 1.097 98 F CA 1.207 59.280 58.000 0.121 0.000 1.264 98 F CB -0.079 38.992 39.000 0.118 0.000 1.001 98 F HN -0.108 nan 8.300 nan 0.000 0.479 99 I N 0.375 121.005 120.570 0.100 0.000 2.208 99 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 99 I C 2.614 178.720 176.117 -0.019 0.000 1.097 99 I CA 1.880 63.200 61.300 0.033 0.000 1.363 99 I CB -0.651 37.406 38.000 0.095 0.000 1.051 99 I HN 0.331 nan 8.210 nan 0.000 0.413 100 Q N 0.863 120.661 119.800 -0.003 0.000 2.020 100 Q HA -0.254 4.085 4.340 -0.000 0.000 0.202 100 Q C 1.735 177.731 176.000 -0.007 0.000 0.982 100 Q CA 2.061 57.856 55.803 -0.012 0.000 0.838 100 Q CB 0.039 28.788 28.738 0.018 0.000 0.899 100 Q HN 0.416 nan 8.270 nan 0.000 0.423 101 D N -0.085 120.326 120.400 0.018 0.000 2.117 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 101 D C 1.339 177.603 176.300 -0.060 0.000 0.987 101 D CA 0.846 54.838 54.000 -0.012 0.000 0.829 101 D CB -0.646 40.273 40.800 0.198 0.000 0.961 101 D HN 0.488 nan 8.370 nan 0.000 0.460 102 W N 1.455 122.494 121.300 -0.435 0.000 2.364 102 W HA -0.155 4.505 4.660 -0.000 0.000 0.281 102 W C 1.726 178.110 176.519 -0.225 0.000 1.219 102 W CA 0.879 57.970 57.345 -0.424 0.000 1.220 102 W CB 0.006 29.056 29.460 -0.682 0.000 1.127 102 W HN -0.089 nan 8.180 nan 0.000 0.556 103 S N -0.214 115.389 115.700 -0.162 0.000 2.469 103 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 103 S C 0.731 175.067 174.600 -0.441 0.000 0.998 103 S CA 1.192 59.219 58.200 -0.289 0.000 0.957 103 S CB -0.412 62.600 63.200 -0.313 0.000 0.764 103 S HN 0.378 nan 8.310 nan 0.000 0.514 104 H N -0.125 118.699 119.070 -0.410 0.000 2.539 104 H HA 0.303 4.859 4.556 -0.000 0.000 0.267 104 H C 1.690 176.838 175.328 -0.301 0.000 0.982 104 H CA 0.331 56.154 56.048 -0.375 0.000 1.146 104 H CB -0.289 29.134 29.762 -0.565 0.000 1.382 104 H HN 0.370 nan 8.280 nan 0.000 0.577 105 G N 0.255 108.872 108.800 -0.305 0.000 2.168 105 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 105 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 105 G C 0.369 175.100 174.900 -0.281 0.000 0.977 105 G CA 0.597 45.506 45.100 -0.318 0.000 0.659 105 G HN 0.419 nan 8.290 nan 0.000 0.533 106 K N -0.897 119.358 120.400 -0.242 0.000 2.303 106 K HA 0.678 4.997 4.320 -0.000 0.000 0.233 106 K C 0.444 176.958 176.600 -0.143 0.000 1.046 106 K CA -0.987 55.229 56.287 -0.120 0.000 0.895 106 K CB 1.792 34.311 32.500 0.032 0.000 1.220 106 K HN -0.003 nan 8.250 nan 0.000 0.470 107 V N 1.933 121.849 119.914 0.003 0.000 2.655 107 V HA 0.061 4.181 4.120 -0.000 0.000 0.300 107 V C -0.196 176.008 176.094 0.183 0.000 1.044 107 V CA -0.163 62.199 62.300 0.104 0.000 1.095 107 V CB 0.947 32.840 31.823 0.117 0.000 0.952 107 V HN 0.341 nan 8.190 nan 0.000 0.485 108 V N 5.646 125.758 119.914 0.329 0.000 2.495 108 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 108 V C -0.247 176.028 176.094 0.302 0.000 1.031 108 V CA -0.560 61.953 62.300 0.354 0.000 0.871 108 V CB 1.982 34.092 31.823 0.478 0.000 0.988 108 V HN 0.604 nan 8.190 nan 0.000 0.432 109 V N 3.452 123.462 119.914 0.160 0.000 2.448 109 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 109 V C 0.056 176.136 176.094 -0.024 0.000 1.025 109 V CA -0.254 62.073 62.300 0.044 0.000 0.859 109 V CB 1.753 33.546 31.823 -0.050 0.000 0.988 109 V HN 0.936 nan 8.190 nan 0.000 0.431 110 T N 2.851 117.378 114.554 -0.045 0.000 2.906 110 T HA 0.787 5.137 4.350 -0.000 0.000 0.295 110 T C 0.300 174.865 174.700 -0.224 0.000 1.075 110 T CA 0.346 62.387 62.100 -0.099 0.000 1.005 110 T CB 1.890 70.784 68.868 0.044 0.000 1.136 110 T HN 0.907 nan 8.240 nan 0.000 0.498 111 G N 0.758 109.398 108.800 -0.266 0.000 2.940 111 G HA2 0.647 4.607 3.960 -0.000 0.000 0.164 111 G HA3 0.647 4.607 3.960 -0.000 0.000 0.164 111 G C 0.508 175.162 174.900 -0.410 0.000 1.326 111 G CA -0.201 44.712 45.100 -0.312 0.000 1.020 111 G HN 0.985 nan 8.290 nan 0.000 0.586 112 G N -1.733 106.848 108.800 -0.365 0.000 2.667 112 G HA2 0.392 4.351 3.960 -0.000 0.000 0.250 112 G HA3 0.392 4.351 3.960 -0.000 0.000 0.250 112 G C -0.194 174.573 174.900 -0.222 0.000 1.212 112 G CA -0.115 44.756 45.100 -0.381 0.000 0.874 112 G HN 0.195 nan 8.290 nan 0.000 0.561 113 F N -1.284 118.550 119.950 -0.193 0.000 2.537 113 F HA 0.369 4.895 4.527 -0.000 0.000 0.275 113 F C 1.073 176.778 175.800 -0.158 0.000 0.947 113 F CA 0.081 57.980 58.000 -0.168 0.000 1.238 113 F CB -0.071 38.853 39.000 -0.127 0.000 1.071 113 F HN 0.400 nan 8.300 nan 0.000 0.749 114 Q N 0.432 120.270 119.800 0.063 0.000 2.309 114 Q HA 0.366 4.706 4.340 -0.000 0.000 0.273 114 Q C -2.890 173.084 176.000 -0.043 0.000 1.040 114 Q CA -2.057 53.745 55.803 -0.002 0.000 0.834 114 Q CB 2.811 31.563 28.738 0.023 0.000 1.345 114 Q HN -0.173 nan 8.270 nan 0.000 0.414 115 P HA 0.078 nan 4.420 nan 0.000 0.267 115 P C 0.229 177.497 177.300 -0.054 0.000 1.201 115 P CA 1.505 64.563 63.100 -0.070 0.000 0.775 115 P CB 0.436 32.081 31.700 -0.091 0.000 0.854 116 G N -0.086 108.683 108.800 -0.052 0.000 2.157 116 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.239 116 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.239 116 G C -0.105 174.770 174.900 -0.043 0.000 0.982 116 G CA 0.304 45.379 45.100 -0.042 0.000 0.650 116 G HN 0.821 nan 8.290 nan 0.000 0.527 117 Q N -0.607 119.160 119.800 -0.054 0.000 2.615 117 Q HA 0.779 5.118 4.340 -0.000 0.000 0.298 117 Q C -0.122 175.828 176.000 -0.084 0.000 1.023 117 Q CA -0.195 55.571 55.803 -0.062 0.000 0.768 117 Q CB 1.386 30.089 28.738 -0.058 0.000 1.500 117 Q HN 0.872 nan 8.270 nan 0.000 0.441 118 S N -0.854 114.791 115.700 -0.090 0.000 2.747 118 S HA 0.337 4.807 4.470 -0.000 0.000 0.300 118 S C 0.935 175.447 174.600 -0.147 0.000 1.121 118 S CA 0.123 58.259 58.200 -0.107 0.000 0.995 118 S CB 1.132 64.285 63.200 -0.078 0.000 1.113 118 S HN 0.817 nan 8.310 nan 0.000 0.547 119 T N -2.070 112.391 114.554 -0.156 0.000 3.007 119 T HA 0.047 4.396 4.350 -0.000 0.000 0.270 119 T C 1.840 176.428 174.700 -0.186 0.000 1.107 119 T CA 0.844 62.820 62.100 -0.207 0.000 1.118 119 T CB -0.826 67.931 68.868 -0.184 0.000 0.889 119 T HN 0.848 nan 8.240 nan 0.000 0.506 120 A N 1.728 124.473 122.820 -0.124 0.000 1.930 120 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 120 A C 2.802 180.313 177.584 -0.122 0.000 1.175 120 A CA 1.489 53.464 52.037 -0.104 0.000 0.627 120 A CB -1.302 17.663 19.000 -0.059 0.000 0.815 120 A HN 0.693 nan 8.150 nan 0.000 0.443 121 A N -0.453 122.294 122.820 -0.121 0.000 1.902 121 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 121 A C 2.209 179.695 177.584 -0.163 0.000 1.181 121 A CA 1.753 53.721 52.037 -0.115 0.000 0.623 121 A CB -0.906 18.041 19.000 -0.089 0.000 0.818 121 A HN 0.372 nan 8.150 nan 0.000 0.443 122 V N -0.113 119.643 119.914 -0.262 0.000 2.343 122 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 122 V C 3.054 178.922 176.094 -0.376 0.000 1.051 122 V CA 1.983 64.017 62.300 -0.444 0.000 1.036 122 V CB -1.238 30.112 31.823 -0.789 0.000 0.654 122 V HN 0.618 nan 8.190 nan 0.000 0.451 123 A N -0.123 122.517 122.820 -0.301 0.000 1.933 123 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 123 A C 2.416 179.867 177.584 -0.220 0.000 1.175 123 A CA 2.062 53.944 52.037 -0.259 0.000 0.628 123 A CB -0.716 18.172 19.000 -0.188 0.000 0.814 123 A HN 0.572 nan 8.150 nan 0.000 0.444 124 A N -0.217 122.501 122.820 -0.170 0.000 1.877 124 A HA -0.025 4.294 4.320 -0.000 0.000 0.216 124 A C 2.162 179.663 177.584 -0.139 0.000 1.186 124 A CA 1.457 53.414 52.037 -0.132 0.000 0.620 124 A CB -0.620 18.323 19.000 -0.094 0.000 0.822 124 A HN 0.463 nan 8.150 nan 0.000 0.443 125 L N -0.736 120.407 121.223 -0.134 0.000 2.042 125 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 125 L C 2.503 179.261 176.870 -0.188 0.000 1.076 125 L CA 1.088 55.868 54.840 -0.101 0.000 0.749 125 L CB -0.474 41.581 42.059 -0.006 0.000 0.893 125 L HN 0.252 nan 8.230 nan 0.000 0.432 126 V N -0.337 119.372 119.914 -0.341 0.000 2.453 126 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 126 V C 2.646 178.422 176.094 -0.531 0.000 1.048 126 V CA 1.559 63.425 62.300 -0.723 0.000 1.049 126 V CB -0.392 30.840 31.823 -0.985 0.000 0.672 126 V HN 0.459 nan 8.190 nan 0.000 0.457 127 A N -0.386 122.234 122.820 -0.333 0.000 1.877 127 A HA -0.287 4.032 4.320 -0.000 0.000 0.216 127 A C 2.252 179.741 177.584 -0.159 0.000 1.186 127 A CA 2.091 53.996 52.037 -0.220 0.000 0.620 127 A CB -0.555 18.355 19.000 -0.151 0.000 0.822 127 A HN 0.615 nan 8.150 nan 0.000 0.443 128 E N -0.216 119.905 120.200 -0.132 0.000 2.058 128 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 128 E C 2.081 178.640 176.600 -0.068 0.000 0.997 128 E CA 1.200 57.552 56.400 -0.080 0.000 0.801 128 E CB -0.263 29.398 29.700 -0.064 0.000 0.746 128 E HN 0.535 nan 8.360 nan 0.000 0.450 129 A N 0.560 123.328 122.820 -0.086 0.000 2.015 129 A HA -0.107 4.212 4.320 -0.000 0.000 0.219 129 A C 2.155 179.722 177.584 -0.028 0.000 1.163 129 A CA 1.524 53.550 52.037 -0.018 0.000 0.646 129 A CB -0.312 18.720 19.000 0.054 0.000 0.806 129 A HN 0.375 nan 8.150 nan 0.000 0.448 130 S N -1.446 114.163 115.700 -0.151 0.000 2.605 130 S HA 0.214 4.683 4.470 -0.000 0.000 0.217 130 S C 0.581 175.154 174.600 -0.044 0.000 0.958 130 S CA 0.632 58.659 58.200 -0.288 0.000 0.919 130 S CB -0.477 62.223 63.200 -0.834 0.000 0.780 130 S HN 0.657 nan 8.310 nan 0.000 0.507 131 S N 1.080 116.770 115.700 -0.017 0.000 3.549 131 S HA -0.149 4.321 4.470 -0.000 0.000 0.366 131 S C 0.139 174.762 174.600 0.039 0.000 1.012 131 S CA 0.615 58.829 58.200 0.024 0.000 1.141 131 S CB -2.193 61.043 63.200 0.061 0.000 0.910 131 S HN 0.707 nan 8.310 nan 0.000 0.471 132 S N 0.705 116.405 115.700 0.000 0.000 2.499 132 S HA 0.218 4.688 4.470 -0.000 0.000 0.275 132 S C 1.268 175.879 174.600 0.018 0.000 1.257 132 S CA -0.673 57.543 58.200 0.027 0.000 1.050 132 S CB 1.175 64.362 63.200 -0.021 0.000 0.937 132 S HN 0.447 nan 8.310 nan 0.000 0.490 133 K N 1.342 121.770 120.400 0.047 0.000 2.400 133 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 133 K C -0.044 176.568 176.600 0.020 0.000 1.033 133 K CA 0.617 56.924 56.287 0.033 0.000 1.021 133 K CB 0.339 32.869 32.500 0.050 0.000 0.808 133 K HN 0.438 nan 8.250 nan 0.000 0.505 134 T N 1.273 115.838 114.554 0.019 0.000 2.879 134 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 134 T C -1.515 173.162 174.700 -0.038 0.000 0.993 134 T CA -0.737 61.357 62.100 -0.009 0.000 0.975 134 T CB 1.759 70.624 68.868 -0.005 0.000 0.981 134 T HN -0.093 nan 8.240 nan 0.000 0.439 135 L N 4.687 125.878 121.223 -0.054 0.000 2.305 135 L HA 0.733 5.073 4.340 -0.000 0.000 0.284 135 L C -0.991 175.836 176.870 -0.070 0.000 1.013 135 L CA -0.558 54.239 54.840 -0.071 0.000 0.819 135 L CB 1.183 43.196 42.059 -0.076 0.000 1.227 135 L HN 0.449 nan 8.230 nan 0.000 0.417 136 V N 6.139 126.006 119.914 -0.078 0.000 2.370 136 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 136 V C -0.139 175.919 176.094 -0.060 0.000 1.029 136 V CA -0.639 61.617 62.300 -0.073 0.000 0.870 136 V CB 1.499 33.270 31.823 -0.086 0.000 0.984 136 V HN 0.539 nan 8.190 nan 0.000 0.451 137 V N 5.065 124.953 119.914 -0.043 0.000 2.304 137 V HA 0.544 4.664 4.120 -0.000 0.000 0.269 137 V C 0.623 176.718 176.094 0.001 0.000 1.036 137 V CA -0.412 61.875 62.300 -0.023 0.000 0.840 137 V CB 1.190 33.004 31.823 -0.015 0.000 1.036 137 V HN 0.940 nan 8.190 nan 0.000 0.466 138 A N 3.987 126.819 122.820 0.020 0.000 2.294 138 A HA 0.719 5.039 4.320 -0.000 0.000 0.316 138 A C 0.178 177.886 177.584 0.206 0.000 1.359 138 A CA -0.123 51.961 52.037 0.078 0.000 0.956 138 A CB 0.870 19.908 19.000 0.062 0.000 1.155 138 A HN 0.704 nan 8.150 nan 0.000 0.544 139 T N 0.372 115.002 114.554 0.128 0.000 2.693 139 T HA 0.343 4.693 4.350 -0.000 0.000 0.278 139 T C 0.707 175.250 174.700 -0.261 0.000 0.994 139 T CA -0.061 62.118 62.100 0.133 0.000 1.033 139 T CB 0.886 69.806 68.868 0.088 0.000 1.342 139 T HN 0.652 nan 8.240 nan 0.000 0.538 140 N N 0.965 119.553 118.700 -0.187 0.000 2.314 140 N HA 0.126 4.865 4.740 -0.000 0.000 0.200 140 N C 0.188 175.570 175.510 -0.214 0.000 1.135 140 N CA -0.017 52.805 53.050 -0.380 0.000 0.835 140 N CB -0.353 38.074 38.487 -0.100 0.000 0.989 140 N HN 0.470 nan 8.380 nan 0.000 0.478 141 V N -3.527 116.313 119.914 -0.124 0.000 3.074 141 V HA 0.460 4.579 4.120 -0.000 0.000 0.314 141 V C 0.304 176.404 176.094 0.010 0.000 1.117 141 V CA -0.740 61.542 62.300 -0.029 0.000 1.014 141 V CB 1.882 33.731 31.823 0.043 0.000 1.057 141 V HN -0.268 nan 8.190 nan 0.000 0.438 142 D N 1.323 121.781 120.400 0.097 0.000 2.269 142 D HA 0.350 4.990 4.640 -0.000 0.000 0.208 142 D C 0.787 177.094 176.300 0.012 0.000 0.963 142 D CA 1.995 56.023 54.000 0.046 0.000 0.864 142 D CB 0.600 41.443 40.800 0.071 0.000 0.936 142 D HN 1.102 nan 8.370 nan 0.000 0.505 143 G N -1.342 107.491 108.800 0.056 0.000 2.348 143 G HA2 0.291 4.251 3.960 -0.000 0.000 0.296 143 G HA3 0.291 4.251 3.960 -0.000 0.000 0.296 143 G C -1.527 173.375 174.900 0.003 0.000 1.258 143 G CA -0.637 44.434 45.100 -0.047 0.000 0.868 143 G HN -0.074 nan 8.290 nan 0.000 0.488 144 V N 0.735 120.599 119.914 -0.084 0.000 2.546 144 V HA 0.565 4.685 4.120 -0.000 0.000 0.284 144 V C -0.563 175.446 176.094 -0.141 0.000 1.050 144 V CA -0.059 62.235 62.300 -0.010 0.000 0.981 144 V CB 0.520 32.332 31.823 -0.017 0.000 0.990 144 V HN 0.558 nan 8.190 nan 0.000 0.474 145 Y N 1.381 121.680 120.300 -0.001 0.000 2.621 145 Y HA 0.326 4.876 4.550 -0.000 0.000 0.334 145 Y C 1.405 177.297 175.900 -0.012 0.000 1.074 145 Y CA -0.933 57.166 58.100 -0.003 0.000 1.149 145 Y CB 1.384 39.848 38.460 0.007 0.000 1.302 145 Y HN 0.613 nan 8.280 nan 0.000 0.501 146 E N 0.784 121.067 120.200 0.137 0.000 2.110 146 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 146 E C -0.399 176.201 176.600 -0.001 0.000 0.988 146 E CA 1.251 57.673 56.400 0.036 0.000 0.804 146 E CB 0.159 29.862 29.700 0.004 0.000 0.745 146 E HN 0.407 nan 8.360 nan 0.000 0.458 147 K N 0.085 120.491 120.400 0.010 0.000 2.439 147 K HA 0.147 4.467 4.320 -0.000 0.000 0.260 147 K C -1.160 175.505 176.600 0.107 0.000 1.032 147 K CA -0.965 55.303 56.287 -0.031 0.000 0.882 147 K CB 1.414 33.688 32.500 -0.377 0.000 1.420 147 K HN -0.186 nan 8.250 nan 0.000 0.455 148 D N 2.821 123.327 120.400 0.177 0.000 2.520 148 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 148 D C -1.520 174.824 176.300 0.074 0.000 1.160 148 D CA -1.270 52.810 54.000 0.132 0.000 0.877 148 D CB 0.897 41.776 40.800 0.132 0.000 1.150 148 D HN 0.144 nan 8.370 nan 0.000 0.494 149 P HA -0.029 nan 4.420 nan 0.000 0.236 149 P C 0.769 177.943 177.300 -0.210 0.000 1.177 149 P CA 0.477 63.376 63.100 -0.336 0.000 0.773 149 P CB 0.356 31.483 31.700 -0.955 0.000 0.878 150 R N -0.789 119.623 120.500 -0.146 0.000 2.310 150 R HA 0.264 4.604 4.340 -0.000 0.000 0.202 150 R C 1.884 178.103 176.300 -0.135 0.000 0.933 150 R CA 0.362 56.384 56.100 -0.130 0.000 1.054 150 R CB -0.078 30.152 30.300 -0.116 0.000 0.985 150 R HN 0.303 nan 8.270 nan 0.000 0.489 151 I N -1.237 119.243 120.570 -0.149 0.000 3.300 151 I HA 0.034 4.203 4.170 -0.000 0.000 0.279 151 I C -0.081 175.751 176.117 -0.475 0.000 1.172 151 I CA 0.250 61.356 61.300 -0.323 0.000 1.431 151 I CB 0.405 38.145 38.000 -0.433 0.000 1.240 151 I HN -0.080 nan 8.210 nan 0.000 0.453 152 Y N 1.395 121.653 120.300 -0.069 0.000 2.352 152 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 152 Y C 0.364 176.219 175.900 -0.074 0.000 0.992 152 Y CA -1.121 56.946 58.100 -0.055 0.000 1.100 152 Y CB 1.154 39.593 38.460 -0.036 0.000 1.192 152 Y HN -0.059 nan 8.280 nan 0.000 0.458 153 A N 1.646 124.508 122.820 0.070 0.000 2.302 153 A HA 0.374 4.693 4.320 -0.000 0.000 0.285 153 A C 0.302 177.915 177.584 0.048 0.000 1.105 153 A CA -0.516 51.534 52.037 0.022 0.000 0.816 153 A CB 0.020 19.021 19.000 0.002 0.000 1.067 153 A HN 0.945 nan 8.150 nan 0.000 0.489 154 D N -0.487 119.931 120.400 0.030 0.000 2.782 154 D HA -0.168 4.471 4.640 -0.000 0.000 0.231 154 D C 0.593 176.939 176.300 0.077 0.000 1.163 154 D CA 1.274 55.305 54.000 0.051 0.000 0.680 154 D CB -2.340 38.483 40.800 0.039 0.000 1.062 154 D HN 0.772 nan 8.370 nan 0.000 0.425 155 V N -2.668 117.303 119.914 0.096 0.000 2.963 155 V HA 0.157 4.277 4.120 -0.000 0.000 0.306 155 V C 0.805 177.048 176.094 0.249 0.000 1.077 155 V CA -0.232 62.151 62.300 0.138 0.000 1.124 155 V CB 1.274 33.184 31.823 0.144 0.000 0.987 155 V HN 0.058 nan 8.190 nan 0.000 0.487 156 K N 2.459 122.979 120.400 0.200 0.000 2.185 156 K HA 0.526 4.846 4.320 -0.000 0.000 0.269 156 K C -0.489 176.104 176.600 -0.012 0.000 0.987 156 K CA -0.900 55.467 56.287 0.132 0.000 0.865 156 K CB 1.568 34.093 32.500 0.040 0.000 1.090 156 K HN 0.839 nan 8.250 nan 0.000 0.450 157 L N 5.543 126.581 121.223 -0.308 0.000 2.499 157 L HA 0.137 4.476 4.340 -0.000 0.000 0.273 157 L C -0.657 175.993 176.870 -0.367 0.000 1.195 157 L CA 0.210 54.537 54.840 -0.854 0.000 0.882 157 L CB 0.288 41.917 42.059 -0.716 0.000 1.133 157 L HN 0.578 nan 8.230 nan 0.000 0.483 158 I N 7.915 128.291 120.570 -0.323 0.000 2.287 158 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 158 I C -1.408 174.641 176.117 -0.114 0.000 1.069 158 I CA -1.646 59.566 61.300 -0.148 0.000 1.237 158 I CB 0.938 38.883 38.000 -0.091 0.000 1.418 158 I HN 0.575 nan 8.210 nan 0.000 0.481 159 P HA -0.117 nan 4.420 nan 0.000 0.223 159 P C 0.016 177.326 177.300 0.017 0.000 1.151 159 P CA 1.331 64.404 63.100 -0.045 0.000 0.787 159 P CB 0.171 31.857 31.700 -0.023 0.000 0.788 160 H N -1.122 117.913 119.070 -0.059 0.000 3.128 160 H HA 0.499 5.055 4.556 -0.000 0.000 0.336 160 H C -0.849 174.456 175.328 -0.039 0.000 1.026 160 H CA -0.845 55.178 56.048 -0.043 0.000 1.376 160 H CB 0.992 30.734 29.762 -0.033 0.000 1.882 160 H HN -0.165 nan 8.280 nan 0.000 0.479 161 L N 1.255 122.619 121.223 0.234 0.000 2.654 161 L HA 0.737 5.077 4.340 -0.000 0.000 0.257 161 L C -0.776 176.156 176.870 0.103 0.000 1.093 161 L CA -0.996 53.901 54.840 0.096 0.000 0.903 161 L CB 1.903 43.984 42.059 0.038 0.000 1.520 161 L HN 0.586 nan 8.230 nan 0.000 0.402 162 T N -4.084 110.496 114.554 0.044 0.000 2.938 162 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 162 T C 1.041 175.752 174.700 0.019 0.000 1.028 162 T CA 0.135 62.255 62.100 0.033 0.000 1.005 162 T CB 1.414 70.290 68.868 0.014 0.000 1.157 162 T HN 0.908 nan 8.240 nan 0.000 0.550 163 T N -1.192 113.370 114.554 0.013 0.000 2.833 163 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 163 T C 1.947 176.649 174.700 0.002 0.000 1.054 163 T CA 1.497 63.599 62.100 0.005 0.000 1.135 163 T CB -0.683 68.185 68.868 0.001 0.000 0.869 163 T HN 0.839 nan 8.240 nan 0.000 0.466 164 Q N 1.467 121.268 119.800 0.002 0.000 2.084 164 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 164 Q C 1.620 177.620 176.000 -0.001 0.000 0.978 164 Q CA 1.791 57.593 55.803 -0.001 0.000 0.844 164 Q CB -0.498 28.238 28.738 -0.003 0.000 0.898 164 Q HN 0.379 nan 8.270 nan 0.000 0.426 165 D N 1.124 121.524 120.400 -0.000 0.000 2.104 165 D HA -0.158 4.481 4.640 -0.000 0.000 0.194 165 D C 2.047 178.348 176.300 0.001 0.000 0.994 165 D CA 1.098 55.097 54.000 -0.001 0.000 0.830 165 D CB -0.247 40.553 40.800 0.000 0.000 0.959 165 D HN 0.241 nan 8.370 nan 0.000 0.452 166 L N 1.123 122.348 121.223 0.005 0.000 2.046 166 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 166 L C 2.341 179.216 176.870 0.007 0.000 1.077 166 L CA 1.518 56.362 54.840 0.007 0.000 0.747 166 L CB -0.324 41.739 42.059 0.007 0.000 0.896 166 L HN -0.122 nan 8.230 nan 0.000 0.432 167 R N -0.407 120.095 120.500 0.003 0.000 2.105 167 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 167 R C 2.229 178.531 176.300 0.003 0.000 1.135 167 R CA 1.872 57.973 56.100 0.003 0.000 0.967 167 R CB -0.105 30.195 30.300 -0.000 0.000 0.861 167 R HN 0.369 nan 8.270 nan 0.000 0.442 168 K N 0.049 120.449 120.400 0.000 0.000 2.062 168 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 168 K C 2.081 178.679 176.600 -0.003 0.000 1.051 168 K CA 1.367 57.653 56.287 -0.003 0.000 0.941 168 K CB -0.070 32.426 32.500 -0.006 0.000 0.719 168 K HN 0.178 nan 8.250 nan 0.000 0.440 169 I N 0.961 121.531 120.570 0.000 0.000 2.226 169 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 169 I C 1.784 177.909 176.117 0.013 0.000 1.100 169 I CA 1.329 62.631 61.300 0.003 0.000 1.374 169 I CB -0.067 37.941 38.000 0.013 0.000 1.057 169 I HN 0.117 nan 8.210 nan 0.000 0.413 170 L N 0.266 121.500 121.223 0.017 0.000 2.529 170 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 170 L C 1.106 177.988 176.870 0.021 0.000 1.113 170 L CA -0.185 54.670 54.840 0.025 0.000 0.861 170 L CB -0.444 41.630 42.059 0.026 0.000 1.012 170 L HN 0.288 nan 8.230 nan 0.000 0.461 171 E N 0.892 121.099 120.200 0.013 0.000 2.413 171 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 171 E C 1.044 177.653 176.600 0.015 0.000 1.015 171 E CA 0.489 56.895 56.400 0.011 0.000 0.916 171 E CB 0.589 30.293 29.700 0.005 0.000 0.947 171 E HN 0.225 nan 8.360 nan 0.000 0.440 172 G N 2.859 111.668 108.800 0.016 0.000 2.245 172 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 172 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 172 G C 0.950 175.866 174.900 0.027 0.000 0.985 172 G CA 0.470 45.581 45.100 0.019 0.000 0.625 172 G HN 0.522 nan 8.290 nan 0.000 0.536 173 S N 0.161 115.881 115.700 0.032 0.000 2.575 173 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 173 S C 0.825 175.450 174.600 0.042 0.000 0.966 173 S CA 0.464 58.690 58.200 0.043 0.000 0.911 173 S CB 0.215 63.448 63.200 0.054 0.000 0.780 173 S HN 0.705 nan 8.310 nan 0.000 0.514 174 Q N 1.264 121.083 119.800 0.031 0.000 2.322 174 Q HA 0.450 4.790 4.340 -0.000 0.000 0.265 174 Q C -0.555 175.457 176.000 0.020 0.000 0.985 174 Q CA -0.260 55.560 55.803 0.028 0.000 0.849 174 Q CB 1.847 30.598 28.738 0.022 0.000 1.274 174 Q HN 0.121 nan 8.270 nan 0.000 0.449 175 S N 1.282 116.994 115.700 0.020 0.000 2.601 175 S HA 0.181 4.651 4.470 -0.000 0.000 0.271 175 S C 0.938 175.540 174.600 0.003 0.000 1.305 175 S CA -0.583 57.625 58.200 0.013 0.000 1.022 175 S CB 0.984 64.194 63.200 0.016 0.000 0.940 175 S HN 0.513 nan 8.310 nan 0.000 0.525 176 V N 3.290 123.205 119.914 0.001 0.000 3.217 176 V HA 0.020 4.139 4.120 -0.000 0.000 0.264 176 V C 1.371 177.460 176.094 -0.009 0.000 1.135 176 V CA 0.907 63.204 62.300 -0.005 0.000 1.142 176 V CB -0.903 30.919 31.823 -0.001 0.000 0.754 176 V HN 0.772 nan 8.190 nan 0.000 0.484 177 Q N 0.699 120.495 119.800 -0.006 0.000 2.315 177 Q HA 0.305 4.645 4.340 -0.000 0.000 0.289 177 Q C 0.609 176.594 176.000 -0.025 0.000 1.044 177 Q CA 0.133 55.931 55.803 -0.008 0.000 0.920 177 Q CB 0.722 29.459 28.738 -0.002 0.000 1.214 177 Q HN 0.546 nan 8.270 nan 0.000 0.392 178 A N 2.102 124.908 122.820 -0.023 0.000 2.584 178 A HA 0.267 4.587 4.320 -0.000 0.000 0.239 178 A C 1.223 178.773 177.584 -0.057 0.000 1.043 178 A CA 0.893 52.908 52.037 -0.036 0.000 0.756 178 A CB -0.468 18.526 19.000 -0.011 0.000 0.963 178 A HN 1.082 nan 8.150 nan 0.000 0.511 179 G N 2.037 110.774 108.800 -0.105 0.000 2.157 179 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 179 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 179 G C 0.391 175.129 174.900 -0.270 0.000 0.979 179 G CA 0.434 45.425 45.100 -0.182 0.000 0.650 179 G HN 1.265 nan 8.290 nan 0.000 0.529 180 T N 1.048 115.500 114.554 -0.170 0.000 2.901 180 T HA 0.422 4.771 4.350 -0.000 0.000 0.301 180 T C 0.108 174.703 174.700 -0.176 0.000 1.012 180 T CA 0.206 62.237 62.100 -0.115 0.000 1.135 180 T CB 0.676 69.523 68.868 -0.035 0.000 0.936 180 T HN 0.196 nan 8.240 nan 0.000 0.539 181 Y N 1.892 122.203 120.300 0.019 0.000 2.335 181 Y HA 0.222 4.771 4.550 -0.000 0.000 0.331 181 Y C 1.604 177.514 175.900 0.018 0.000 1.094 181 Y CA -0.189 57.924 58.100 0.022 0.000 1.253 181 Y CB 0.719 39.196 38.460 0.028 0.000 1.203 181 Y HN 0.781 nan 8.280 nan 0.000 0.508 182 E N 1.972 122.267 120.200 0.159 0.000 2.576 182 E HA 0.123 4.473 4.350 -0.000 0.000 0.214 182 E C 0.982 177.624 176.600 0.071 0.000 0.859 182 E CA 0.141 56.594 56.400 0.087 0.000 1.399 182 E CB 0.731 30.453 29.700 0.036 0.000 1.374 182 E HN 0.741 nan 8.360 nan 0.000 0.718 183 L N -0.336 120.933 121.223 0.076 0.000 3.572 183 L HA -0.316 4.024 4.340 -0.000 0.000 0.053 183 L C -0.098 176.786 176.870 0.023 0.000 4.349 183 L CA 1.615 56.486 54.840 0.051 0.000 0.629 183 L CB -0.756 41.332 42.059 0.049 0.000 3.504 183 L HN 0.131 nan 8.230 nan 0.000 0.812 184 L N 0.718 121.950 121.223 0.015 0.000 2.410 184 L HA 0.355 4.695 4.340 -0.000 0.000 0.270 184 L C -0.690 176.177 176.870 -0.004 0.000 0.983 184 L CA -0.879 53.958 54.840 -0.005 0.000 0.822 184 L CB 1.855 43.908 42.059 -0.010 0.000 1.285 184 L HN 0.333 nan 8.230 nan 0.000 0.409 185 D N 2.699 123.089 120.400 -0.016 0.000 2.466 185 D HA 0.318 4.958 4.640 -0.000 0.000 0.262 185 D C -2.198 174.092 176.300 -0.017 0.000 1.177 185 D CA -1.978 52.012 54.000 -0.016 0.000 1.035 185 D CB 0.654 41.439 40.800 -0.025 0.000 1.105 185 D HN 0.101 nan 8.370 nan 0.000 0.551 186 P HA -0.120 nan 4.420 nan 0.000 0.215 186 P C 1.649 178.937 177.300 -0.019 0.000 1.153 186 P CA 0.756 63.847 63.100 -0.014 0.000 0.853 186 P CB 0.040 31.733 31.700 -0.012 0.000 0.788 187 L N -0.160 121.048 121.223 -0.025 0.000 2.017 187 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 187 L C 2.244 179.094 176.870 -0.034 0.000 1.073 187 L CA 2.130 56.954 54.840 -0.028 0.000 0.745 187 L CB -1.646 40.395 42.059 -0.031 0.000 0.894 187 L HN -0.109 nan 8.230 nan 0.000 0.432 188 A N -0.149 122.646 122.820 -0.041 0.000 1.892 188 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 188 A C 2.284 179.845 177.584 -0.037 0.000 1.188 188 A CA 2.473 54.481 52.037 -0.048 0.000 0.631 188 A CB -0.993 17.977 19.000 -0.051 0.000 0.822 188 A HN 0.553 nan 8.150 nan 0.000 0.447 189 I N -0.715 119.839 120.570 -0.027 0.000 2.286 189 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 189 I C 2.505 178.611 176.117 -0.019 0.000 1.104 189 I CA 1.668 62.956 61.300 -0.020 0.000 1.397 189 I CB -0.262 37.730 38.000 -0.013 0.000 1.072 189 I HN 0.398 nan 8.210 nan 0.000 0.417 190 K N 1.409 121.798 120.400 -0.019 0.000 2.032 190 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 190 K C 2.151 178.739 176.600 -0.020 0.000 1.048 190 K CA 1.620 57.897 56.287 -0.017 0.000 0.927 190 K CB 0.040 32.531 32.500 -0.016 0.000 0.712 190 K HN 0.159 nan 8.250 nan 0.000 0.441 191 I N 1.607 122.161 120.570 -0.026 0.000 2.202 191 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 191 I C 2.602 178.700 176.117 -0.031 0.000 1.091 191 I CA 1.201 62.483 61.300 -0.031 0.000 1.368 191 I CB -1.257 36.718 38.000 -0.042 0.000 1.058 191 I HN 0.206 nan 8.210 nan 0.000 0.410 192 V N -1.035 118.859 119.914 -0.033 0.000 2.515 192 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 192 V C 2.130 178.213 176.094 -0.019 0.000 1.058 192 V CA 1.421 63.704 62.300 -0.029 0.000 1.064 192 V CB -0.926 30.878 31.823 -0.031 0.000 0.675 192 V HN 0.371 nan 8.190 nan 0.000 0.461 193 E N 1.429 121.620 120.200 -0.015 0.000 2.028 193 E HA -0.217 4.132 4.350 -0.000 0.000 0.191 193 E C 2.464 179.059 176.600 -0.009 0.000 0.988 193 E CA 1.758 58.153 56.400 -0.010 0.000 0.799 193 E CB -0.290 29.405 29.700 -0.009 0.000 0.755 193 E HN 0.806 nan 8.360 nan 0.000 0.447 194 R N 0.287 120.780 120.500 -0.012 0.000 2.115 194 R HA 0.024 4.363 4.340 -0.000 0.000 0.230 194 R C 1.599 177.894 176.300 -0.009 0.000 1.111 194 R CA 1.516 57.611 56.100 -0.010 0.000 0.976 194 R CB -0.090 30.204 30.300 -0.011 0.000 0.870 194 R HN -0.111 nan 8.270 nan 0.000 0.445 195 S N 0.261 115.954 115.700 -0.013 0.000 2.557 195 S HA 0.189 4.659 4.470 -0.000 0.000 0.223 195 S C -0.562 174.033 174.600 -0.008 0.000 0.969 195 S CA -0.459 57.734 58.200 -0.012 0.000 0.927 195 S CB 0.477 63.666 63.200 -0.019 0.000 0.806 195 S HN 0.231 nan 8.310 nan 0.000 0.489 196 K N 1.189 121.585 120.400 -0.007 0.000 3.244 196 K HA -0.155 4.164 4.320 -0.000 0.000 0.270 196 K C -0.700 175.899 176.600 -0.002 0.000 1.016 196 K CA 0.522 56.809 56.287 -0.002 0.000 0.754 196 K CB -2.275 30.227 32.500 0.003 0.000 1.326 196 K HN 0.458 nan 8.250 nan 0.000 0.465 197 I N 1.581 122.144 120.570 -0.010 0.000 2.336 197 I HA 0.211 4.380 4.170 -0.000 0.000 0.292 197 I C 1.085 177.193 176.117 -0.015 0.000 0.991 197 I CA -0.853 60.438 61.300 -0.015 0.000 1.227 197 I CB 1.102 39.083 38.000 -0.031 0.000 1.366 197 I HN 0.141 nan 8.210 nan 0.000 0.466 198 R N 5.609 126.101 120.500 -0.013 0.000 2.410 198 R HA 0.664 5.003 4.340 -0.000 0.000 0.288 198 R C -1.444 174.835 176.300 -0.034 0.000 1.051 198 R CA -0.578 55.511 56.100 -0.019 0.000 1.021 198 R CB 1.115 31.404 30.300 -0.019 0.000 1.032 198 R HN 0.333 nan 8.270 nan 0.000 0.481 199 V N 5.068 124.958 119.914 -0.040 0.000 2.448 199 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 199 V C -0.048 176.011 176.094 -0.059 0.000 1.025 199 V CA -0.774 61.498 62.300 -0.047 0.000 0.859 199 V CB 1.501 33.301 31.823 -0.039 0.000 0.988 199 V HN 0.702 nan 8.190 nan 0.000 0.431 200 I N 4.946 125.478 120.570 -0.063 0.000 2.355 200 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 200 I C -0.511 175.573 176.117 -0.055 0.000 0.999 200 I CA -0.721 60.537 61.300 -0.071 0.000 1.163 200 I CB 1.898 39.851 38.000 -0.077 0.000 1.316 200 I HN 0.277 nan 8.210 nan 0.000 0.454 201 V N 7.726 127.610 119.914 -0.050 0.000 2.394 201 V HA 0.526 4.646 4.120 -0.000 0.000 0.282 201 V C 0.140 176.212 176.094 -0.037 0.000 1.031 201 V CA -0.385 61.895 62.300 -0.033 0.000 0.881 201 V CB 1.243 33.054 31.823 -0.020 0.000 0.982 201 V HN 0.797 nan 8.190 nan 0.000 0.451 202 M N 2.767 122.350 119.600 -0.028 0.000 2.664 202 M HA 0.653 5.133 4.480 -0.000 0.000 0.279 202 M C -0.855 175.420 176.300 -0.041 0.000 1.275 202 M CA -0.763 54.517 55.300 -0.033 0.000 0.829 202 M CB 2.047 34.628 32.600 -0.032 0.000 1.727 202 M HN 0.341 nan 8.290 nan 0.000 0.459 203 N N 1.027 119.688 118.700 -0.065 0.000 2.488 203 N HA 0.150 4.890 4.740 -0.000 0.000 0.274 203 N C 0.088 175.542 175.510 -0.093 0.000 1.111 203 N CA -0.043 52.916 53.050 -0.152 0.000 0.974 203 N CB 0.784 39.183 38.487 -0.147 0.000 1.089 203 N HN 0.842 nan 8.380 nan 0.000 0.465 204 Y N 2.877 123.200 120.300 0.039 0.000 2.403 204 Y HA 0.048 4.597 4.550 -0.000 0.000 0.291 204 Y C 1.762 177.707 175.900 0.075 0.000 1.143 204 Y CA 0.491 58.629 58.100 0.063 0.000 1.257 204 Y CB -0.369 38.175 38.460 0.141 0.000 0.984 204 Y HN 0.371 nan 8.280 nan 0.000 0.550 205 R N 1.254 121.825 120.500 0.118 0.000 2.200 205 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 205 R C 1.116 177.454 176.300 0.065 0.000 1.127 205 R CA 1.289 57.447 56.100 0.096 0.000 0.989 205 R CB -0.337 29.957 30.300 -0.011 0.000 0.869 205 R HN 0.457 nan 8.270 nan 0.000 0.459 206 K N -0.095 120.331 120.400 0.043 0.000 2.493 206 K HA 0.176 4.495 4.320 -0.000 0.000 0.207 206 K C 0.931 177.555 176.600 0.039 0.000 1.033 206 K CA -0.138 56.167 56.287 0.030 0.000 1.161 206 K CB 0.364 32.866 32.500 0.003 0.000 0.873 206 K HN 0.115 nan 8.250 nan 0.000 0.491 207 L N 1.846 123.113 121.223 0.073 0.000 2.187 207 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 207 L C 2.074 178.968 176.870 0.040 0.000 1.100 207 L CA 1.056 55.930 54.840 0.057 0.000 0.765 207 L CB -0.497 41.613 42.059 0.085 0.000 0.904 207 L HN 0.422 nan 8.230 nan 0.000 0.437 208 N N 0.785 119.513 118.700 0.047 0.000 2.364 208 N HA -0.239 4.501 4.740 -0.000 0.000 0.183 208 N C 1.336 176.860 175.510 0.024 0.000 1.022 208 N CA 1.270 54.341 53.050 0.036 0.000 0.883 208 N CB -0.319 38.190 38.487 0.036 0.000 0.965 208 N HN 0.309 nan 8.380 nan 0.000 0.438 209 R N -0.414 120.097 120.500 0.018 0.000 2.609 209 R HA 0.237 4.577 4.340 -0.000 0.000 0.326 209 R C 0.893 177.193 176.300 -0.000 0.000 1.090 209 R CA -0.379 55.727 56.100 0.010 0.000 1.072 209 R CB -0.094 30.210 30.300 0.007 0.000 1.330 209 R HN 0.106 nan 8.270 nan 0.000 0.572 210 I N 1.078 121.645 120.570 -0.005 0.000 2.264 210 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 210 I C 1.633 177.727 176.117 -0.038 0.000 1.111 210 I CA 1.588 62.869 61.300 -0.032 0.000 1.382 210 I CB 0.108 38.080 38.000 -0.047 0.000 1.060 210 I HN 0.169 nan 8.210 nan 0.000 0.418 211 I N 0.426 120.990 120.570 -0.009 0.000 2.202 211 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 211 I C 2.152 178.280 176.117 0.019 0.000 1.091 211 I CA 1.432 62.743 61.300 0.019 0.000 1.368 211 I CB -1.600 36.432 38.000 0.053 0.000 1.058 211 I HN 0.287 nan 8.210 nan 0.000 0.410 212 D N 0.856 121.264 120.400 0.013 0.000 2.144 212 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 212 D C 2.349 178.647 176.300 -0.003 0.000 0.984 212 D CA 1.146 55.151 54.000 0.009 0.000 0.834 212 D CB 0.021 40.825 40.800 0.007 0.000 0.955 212 D HN 0.324 nan 8.370 nan 0.000 0.465 213 I N 0.792 121.353 120.570 -0.015 0.000 2.226 213 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 213 I C 2.440 178.536 176.117 -0.034 0.000 1.100 213 I CA 0.680 61.963 61.300 -0.029 0.000 1.374 213 I CB -0.090 37.888 38.000 -0.038 0.000 1.057 213 I HN -0.043 nan 8.210 nan 0.000 0.413 214 L N 0.269 121.472 121.223 -0.033 0.000 2.131 214 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 214 L C 2.228 179.104 176.870 0.010 0.000 1.092 214 L CA 1.332 56.158 54.840 -0.023 0.000 0.759 214 L CB -0.536 41.506 42.059 -0.030 0.000 0.903 214 L HN 0.179 nan 8.230 nan 0.000 0.435 215 K N 0.098 120.508 120.400 0.018 0.000 2.486 215 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 215 K C 1.175 177.778 176.600 0.005 0.000 1.033 215 K CA 0.648 56.949 56.287 0.022 0.000 1.004 215 K CB 0.061 32.577 32.500 0.028 0.000 0.798 215 K HN 0.435 nan 8.250 nan 0.000 0.495 216 G N 2.235 111.028 108.800 -0.011 0.000 2.147 216 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 216 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 216 G C -0.097 174.795 174.900 -0.014 0.000 1.005 216 G CA 0.128 45.215 45.100 -0.023 0.000 0.713 216 G HN 0.469 nan 8.290 nan 0.000 0.515 217 E N -0.337 119.858 120.200 -0.009 0.000 2.815 217 E HA 0.459 4.809 4.350 -0.000 0.000 0.211 217 E C 0.155 176.751 176.600 -0.007 0.000 1.004 217 E CA 0.007 56.404 56.400 -0.004 0.000 1.173 217 E CB 0.739 30.441 29.700 0.003 0.000 1.163 217 E HN 0.492 nan 8.360 nan 0.000 0.449 218 E N -0.674 119.518 120.200 -0.015 0.000 2.416 218 E HA 0.186 4.536 4.350 -0.000 0.000 0.280 218 E C -1.396 175.188 176.600 -0.025 0.000 1.055 218 E CA -0.743 55.648 56.400 -0.016 0.000 0.825 218 E CB 1.301 30.993 29.700 -0.013 0.000 1.312 218 E HN -0.089 nan 8.360 nan 0.000 0.452 219 V N 2.934 122.833 119.914 -0.025 0.000 2.485 219 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 219 V C 0.100 176.167 176.094 -0.045 0.000 1.022 219 V CA 1.185 63.464 62.300 -0.035 0.000 1.067 219 V CB -0.236 31.570 31.823 -0.028 0.000 0.967 219 V HN 0.725 nan 8.190 nan 0.000 0.479 220 S N 3.517 119.180 115.700 -0.062 0.000 2.643 220 S HA 0.573 5.043 4.470 -0.000 0.000 0.266 220 S C -0.998 173.546 174.600 -0.093 0.000 1.130 220 S CA -0.885 57.272 58.200 -0.071 0.000 0.817 220 S CB 1.840 65.001 63.200 -0.066 0.000 1.107 220 S HN 0.501 nan 8.310 nan 0.000 0.471 221 S N 0.546 116.189 115.700 -0.094 0.000 2.473 221 S HA 0.640 5.110 4.470 -0.000 0.000 0.307 221 S C -0.712 173.822 174.600 -0.110 0.000 1.094 221 S CA -0.676 57.464 58.200 -0.101 0.000 1.070 221 S CB 0.633 63.776 63.200 -0.095 0.000 1.019 221 S HN 0.608 nan 8.310 nan 0.000 0.480 222 I N 3.548 124.020 120.570 -0.163 0.000 2.321 222 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 222 I C -0.733 175.301 176.117 -0.139 0.000 0.998 222 I CA -0.464 60.700 61.300 -0.226 0.000 1.227 222 I CB 0.994 38.718 38.000 -0.461 0.000 1.368 222 I HN 0.460 nan 8.210 nan 0.000 0.466 223 I N 6.245 126.774 120.570 -0.070 0.000 2.330 223 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 223 I C -0.113 176.011 176.117 0.012 0.000 1.001 223 I CA -0.655 60.644 61.300 -0.003 0.000 1.193 223 I CB 1.027 39.022 38.000 -0.009 0.000 1.345 223 I HN 0.450 nan 8.210 nan 0.000 0.461 224 E N 8.081 128.321 120.200 0.067 0.000 2.227 224 E HA 0.319 4.668 4.350 -0.000 0.000 0.282 224 E C -2.394 174.227 176.600 0.035 0.000 1.015 224 E CA -2.036 54.404 56.400 0.067 0.000 0.823 224 E CB 1.044 30.819 29.700 0.125 0.000 1.081 224 E HN 0.263 nan 8.360 nan 0.000 0.396 225 P HA 0.059 nan 4.420 nan 0.000 0.276 225 P C -0.166 177.140 177.300 0.010 0.000 1.243 225 P CA -0.165 62.941 63.100 0.010 0.000 0.768 225 P CB 0.961 32.663 31.700 0.003 0.000 0.856 226 V N 0.000 119.918 119.914 0.006 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.302 62.300 0.003 0.000 1.235 226 V CB 0.000 31.824 31.823 0.002 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556