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 2wqu_1_B DATA FIRST_RESID 36 DATA SEQUENCE ETITVPTPIK QIFSDDAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LANLKNLGWL FLDENKVKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA GLTKLQNLYL SKNHISDLRA LAGLKNLDVL DATA SEQUENCE ELFSQECLNK PINHQSNLVV PNTVKNTDGS LVTPEIISDD GDYEKPNVKW DATA SEQUENCE HXXXXXNEVS FIFYQPVTIG KAKARFHGRV TQPLK 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.772 176.600 0.287 0.000 1.382 36 E CA 0.000 56.484 56.400 0.140 0.000 0.976 36 E CB 0.000 29.714 29.700 0.024 0.000 0.812 37 T N 1.889 116.610 114.554 0.277 0.000 2.916 37 T HA 0.487 4.836 4.350 -0.002 0.000 0.305 37 T C -0.111 174.522 174.700 -0.112 0.000 1.119 37 T CA -0.741 61.431 62.100 0.121 0.000 1.008 37 T CB 1.101 69.997 68.868 0.047 0.000 1.129 37 T HN 0.390 nan 8.240 nan 0.000 0.480 38 I N 0.624 120.965 120.570 -0.381 0.000 2.496 38 I HA 0.380 4.549 4.170 -0.002 0.000 0.285 38 I C 1.536 177.540 176.117 -0.190 0.000 1.080 38 I CA -0.491 60.552 61.300 -0.428 0.000 1.404 38 I CB 0.890 38.581 38.000 -0.515 0.000 1.403 38 I HN 0.765 nan 8.210 nan 0.000 0.539 39 T N 2.680 117.151 114.554 -0.138 0.000 2.978 39 T HA 0.123 4.472 4.350 -0.002 0.000 0.262 39 T C 0.727 175.387 174.700 -0.066 0.000 1.063 39 T CA 0.694 62.748 62.100 -0.076 0.000 1.140 39 T CB -0.213 68.624 68.868 -0.051 0.000 0.886 39 T HN 0.696 nan 8.240 nan 0.000 0.470 40 V N -2.357 117.510 119.914 -0.078 0.000 3.074 40 V HA 0.734 4.853 4.120 -0.002 0.000 0.314 40 V C -3.253 172.801 176.094 -0.067 0.000 1.117 40 V CA -3.290 58.974 62.300 -0.059 0.000 1.014 40 V CB 1.402 33.198 31.823 -0.046 0.000 1.057 40 V HN -0.156 nan 8.190 nan 0.000 0.438 41 P HA 0.321 nan 4.420 nan 0.000 0.262 41 P C -0.488 176.786 177.300 -0.044 0.000 1.199 41 P CA 0.674 63.748 63.100 -0.043 0.000 0.763 41 P CB 0.129 31.812 31.700 -0.028 0.000 0.790 42 T N 5.183 119.706 114.554 -0.052 0.000 2.876 42 T HA 0.442 4.790 4.350 -0.002 0.000 0.289 42 T C -2.652 172.035 174.700 -0.022 0.000 1.014 42 T CA -2.040 60.030 62.100 -0.049 0.000 0.986 42 T CB 1.361 70.177 68.868 -0.088 0.000 1.021 42 T HN 0.062 nan 8.240 nan 0.000 0.458 43 P HA 0.193 nan 4.420 nan 0.000 0.265 43 P C 0.894 178.219 177.300 0.042 0.000 1.193 43 P CA -0.038 63.071 63.100 0.015 0.000 0.765 43 P CB 0.357 32.066 31.700 0.014 0.000 0.823 44 I N 2.644 123.258 120.570 0.074 0.000 2.194 44 I HA -0.333 3.836 4.170 -0.002 0.000 0.246 44 I C 2.324 178.566 176.117 0.208 0.000 1.093 44 I CA 1.696 63.097 61.300 0.168 0.000 1.355 44 I CB -0.434 37.631 38.000 0.108 0.000 1.046 44 I HN 0.505 nan 8.210 nan 0.000 0.413 45 K N 0.798 121.269 120.400 0.119 0.000 2.160 45 K HA -0.266 4.053 4.320 -0.002 0.000 0.206 45 K C 2.041 178.701 176.600 0.100 0.000 1.047 45 K CA 1.723 58.076 56.287 0.109 0.000 0.930 45 K CB -0.009 32.529 32.500 0.064 0.000 0.720 45 K HN 0.455 nan 8.250 nan 0.000 0.450 46 Q N -0.265 119.571 119.800 0.060 0.000 2.302 46 Q HA 0.046 4.385 4.340 -0.002 0.000 0.202 46 Q C 2.015 178.005 176.000 -0.016 0.000 0.936 46 Q CA 0.665 56.482 55.803 0.023 0.000 0.886 46 Q CB 0.218 28.955 28.738 -0.001 0.000 0.986 46 Q HN 0.348 nan 8.270 nan 0.000 0.487 47 I N -0.410 120.121 120.570 -0.066 0.000 2.286 47 I HA -0.129 4.040 4.170 -0.002 0.000 0.245 47 I C 0.075 175.949 176.117 -0.406 0.000 1.104 47 I CA 0.820 61.944 61.300 -0.293 0.000 1.397 47 I CB 0.223 37.914 38.000 -0.515 0.000 1.072 47 I HN -0.005 nan 8.210 nan 0.000 0.417 48 F N 0.577 120.594 119.950 0.112 0.000 2.375 48 F HA 0.206 4.732 4.527 -0.002 0.000 0.361 48 F C 1.418 177.294 175.800 0.126 0.000 1.117 48 F CA -0.675 57.419 58.000 0.158 0.000 1.037 48 F CB 1.114 40.200 39.000 0.143 0.000 1.192 48 F HN -0.137 nan 8.300 nan 0.000 0.452 49 S N -0.356 115.489 115.700 0.241 0.000 2.461 49 S HA -0.088 4.381 4.470 -0.002 0.000 0.228 49 S C 0.482 175.179 174.600 0.161 0.000 1.005 49 S CA 0.090 58.385 58.200 0.158 0.000 0.942 49 S CB -0.114 63.148 63.200 0.103 0.000 0.776 49 S HN 0.615 nan 8.310 nan 0.000 0.514 50 D N 1.959 122.486 120.400 0.211 0.000 2.343 50 D HA 0.105 4.744 4.640 -0.002 0.000 0.255 50 D C -0.113 176.299 176.300 0.186 0.000 1.187 50 D CA -0.018 54.090 54.000 0.179 0.000 0.875 50 D CB 1.058 41.967 40.800 0.183 0.000 1.136 50 D HN -0.001 nan 8.370 nan 0.000 0.469 51 D N 3.284 123.758 120.400 0.123 0.000 2.117 51 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 51 D C 1.831 178.184 176.300 0.089 0.000 0.987 51 D CA 1.349 55.406 54.000 0.095 0.000 0.829 51 D CB -0.138 40.701 40.800 0.064 0.000 0.961 51 D HN 0.563 nan 8.370 nan 0.000 0.460 52 A N 0.090 122.971 122.820 0.100 0.000 1.940 52 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 52 A C 2.040 179.708 177.584 0.141 0.000 1.176 52 A CA 0.987 53.082 52.037 0.097 0.000 0.631 52 A CB -0.832 18.223 19.000 0.091 0.000 0.814 52 A HN 0.236 nan 8.150 nan 0.000 0.446 53 F N 0.608 120.552 119.950 -0.009 0.000 2.293 53 F HA 0.141 4.667 4.527 -0.002 0.000 0.297 53 F C 2.499 178.205 175.800 -0.157 0.000 1.089 53 F CA 0.357 58.319 58.000 -0.063 0.000 1.377 53 F CB -0.607 38.387 39.000 -0.010 0.000 1.051 53 F HN 0.252 nan 8.300 nan 0.000 0.511 54 A N -0.005 122.777 122.820 -0.063 0.000 1.883 54 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 54 A C 2.123 179.592 177.584 -0.191 0.000 1.186 54 A CA 2.031 53.981 52.037 -0.144 0.000 0.624 54 A CB -1.016 18.014 19.000 0.049 0.000 0.822 54 A HN 0.379 nan 8.150 nan 0.000 0.444 55 E N -0.554 119.589 120.200 -0.094 0.000 2.085 55 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 55 E C 2.078 178.601 176.600 -0.128 0.000 0.994 55 E CA 1.910 58.262 56.400 -0.081 0.000 0.801 55 E CB -0.560 29.122 29.700 -0.028 0.000 0.743 55 E HN 0.552 nan 8.360 nan 0.000 0.453 56 T N 0.777 115.234 114.554 -0.162 0.000 2.746 56 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 56 T C 1.631 176.155 174.700 -0.293 0.000 1.039 56 T CA 1.208 63.201 62.100 -0.178 0.000 1.142 56 T CB -0.116 68.691 68.868 -0.103 0.000 0.866 56 T HN 0.120 nan 8.240 nan 0.000 0.444 57 I N 1.456 121.718 120.570 -0.515 0.000 2.252 57 I HA -0.079 4.090 4.170 -0.002 0.000 0.245 57 I C 2.432 178.391 176.117 -0.264 0.000 1.102 57 I CA 1.253 62.246 61.300 -0.511 0.000 1.385 57 I CB -1.053 36.421 38.000 -0.877 0.000 1.064 57 I HN 0.315 nan 8.210 nan 0.000 0.414 58 K N 1.203 121.478 120.400 -0.208 0.000 2.009 58 K HA -0.236 4.082 4.320 -0.002 0.000 0.210 58 K C 1.574 178.121 176.600 -0.089 0.000 1.049 58 K CA 2.007 58.226 56.287 -0.113 0.000 0.929 58 K CB -0.102 32.348 32.500 -0.082 0.000 0.714 58 K HN 0.236 nan 8.250 nan 0.000 0.440 59 D N 0.492 120.836 120.400 -0.092 0.000 2.178 59 D HA -0.153 4.486 4.640 -0.002 0.000 0.202 59 D C 1.804 178.064 176.300 -0.065 0.000 0.974 59 D CA 0.630 54.590 54.000 -0.067 0.000 0.841 59 D CB -0.329 40.437 40.800 -0.057 0.000 0.953 59 D HN 0.368 nan 8.370 nan 0.000 0.478 60 N N 0.877 119.525 118.700 -0.088 0.000 2.084 60 N HA -0.099 4.640 4.740 -0.002 0.000 0.190 60 N C 1.768 177.243 175.510 -0.057 0.000 1.030 60 N CA 0.626 53.632 53.050 -0.073 0.000 0.849 60 N CB -0.004 38.424 38.487 -0.098 0.000 1.012 60 N HN 0.194 nan 8.380 nan 0.000 0.423 61 L N 0.800 121.984 121.223 -0.065 0.000 2.591 61 L HA 0.119 4.458 4.340 -0.002 0.000 0.228 61 L C 0.366 177.216 176.870 -0.034 0.000 1.133 61 L CA 0.195 55.009 54.840 -0.043 0.000 0.880 61 L CB -0.034 42.001 42.059 -0.040 0.000 1.033 61 L HN 0.093 nan 8.230 nan 0.000 0.450 62 K N -0.432 119.945 120.400 -0.039 0.000 3.071 62 K HA -0.154 4.165 4.320 -0.002 0.000 0.265 62 K C -0.319 176.266 176.600 -0.026 0.000 1.060 62 K CA 0.479 56.748 56.287 -0.031 0.000 0.767 62 K CB -1.288 31.197 32.500 -0.025 0.000 1.241 62 K HN 0.148 nan 8.250 nan 0.000 0.486 63 K N 1.203 121.586 120.400 -0.029 0.000 2.107 63 K HA 0.140 4.458 4.320 -0.002 0.000 0.251 63 K C 1.174 177.762 176.600 -0.021 0.000 1.012 63 K CA -0.256 56.018 56.287 -0.022 0.000 0.920 63 K CB 0.898 33.385 32.500 -0.021 0.000 1.033 63 K HN 0.101 nan 8.250 nan 0.000 0.478 64 K N -0.073 120.317 120.400 -0.016 0.000 2.243 64 K HA -0.012 4.307 4.320 -0.002 0.000 0.201 64 K C 0.300 176.893 176.600 -0.013 0.000 1.051 64 K CA 0.548 56.826 56.287 -0.014 0.000 0.970 64 K CB 0.372 32.866 32.500 -0.010 0.000 0.755 64 K HN 0.433 nan 8.250 nan 0.000 0.465 65 S N -1.293 114.400 115.700 -0.012 0.000 2.556 65 S HA 0.178 4.647 4.470 -0.002 0.000 0.271 65 S C 0.612 175.207 174.600 -0.007 0.000 1.135 65 S CA -0.604 57.591 58.200 -0.008 0.000 0.858 65 S CB 1.737 64.935 63.200 -0.004 0.000 1.114 65 S HN 0.038 nan 8.310 nan 0.000 0.468 66 V N 1.602 121.514 119.914 -0.004 0.000 2.720 66 V HA -0.017 4.102 4.120 -0.002 0.000 0.256 66 V C 2.178 178.283 176.094 0.017 0.000 1.082 66 V CA 2.214 64.517 62.300 0.005 0.000 1.101 66 V CB -2.082 29.748 31.823 0.011 0.000 0.693 66 V HN 0.990 nan 8.190 nan 0.000 0.479 67 T N -2.595 111.966 114.554 0.012 0.000 2.995 67 T HA -0.056 4.292 4.350 -0.002 0.000 0.269 67 T C 0.595 175.301 174.700 0.009 0.000 1.091 67 T CA 0.504 62.611 62.100 0.013 0.000 1.128 67 T CB -0.724 68.149 68.868 0.008 0.000 0.891 67 T HN 0.480 nan 8.240 nan 0.000 0.492 68 D N 2.725 123.128 120.400 0.005 0.000 2.533 68 D HA 0.438 5.077 4.640 -0.002 0.000 0.236 68 D C 0.273 176.576 176.300 0.006 0.000 1.137 68 D CA 0.289 54.291 54.000 0.002 0.000 0.867 68 D CB 0.724 41.523 40.800 -0.002 0.000 1.170 68 D HN 0.589 nan 8.370 nan 0.000 0.474 69 A N 1.986 124.807 122.820 0.001 0.000 2.351 69 A HA 0.532 4.851 4.320 -0.002 0.000 0.257 69 A C 0.098 177.682 177.584 -0.000 0.000 1.087 69 A CA -0.474 51.562 52.037 -0.001 0.000 0.798 69 A CB 0.560 19.555 19.000 -0.008 0.000 1.033 69 A HN 0.440 nan 8.150 nan 0.000 0.488 70 V N -0.660 119.253 119.914 -0.001 0.000 3.040 70 V HA 0.893 5.012 4.120 -0.002 0.000 0.312 70 V C 0.016 176.101 176.094 -0.016 0.000 1.115 70 V CA -0.080 62.220 62.300 0.001 0.000 0.998 70 V CB 1.282 33.120 31.823 0.024 0.000 1.042 70 V HN 1.291 nan 8.190 nan 0.000 0.433 71 T N -0.741 113.805 114.554 -0.013 0.000 2.936 71 T HA 0.430 4.779 4.350 -0.002 0.000 0.282 71 T C 0.717 175.404 174.700 -0.021 0.000 1.003 71 T CA 0.181 62.266 62.100 -0.024 0.000 1.005 71 T CB 1.749 70.607 68.868 -0.016 0.000 1.097 71 T HN 0.841 nan 8.240 nan 0.000 0.532 72 Q N 0.841 120.621 119.800 -0.033 0.000 2.124 72 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 72 Q C 2.001 178.009 176.000 0.012 0.000 0.977 72 Q CA 2.056 57.847 55.803 -0.019 0.000 0.850 72 Q CB -0.788 27.935 28.738 -0.025 0.000 0.901 72 Q HN 0.797 nan 8.270 nan 0.000 0.429 73 N N -0.005 118.699 118.700 0.007 0.000 2.188 73 N HA -0.140 4.598 4.740 -0.002 0.000 0.184 73 N C 1.287 176.807 175.510 0.017 0.000 1.018 73 N CA 1.507 54.565 53.050 0.013 0.000 0.858 73 N CB -0.023 38.468 38.487 0.007 0.000 0.989 73 N HN 0.383 nan 8.380 nan 0.000 0.426 74 E N -0.218 119.990 120.200 0.014 0.000 2.085 74 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 74 E C 1.848 178.466 176.600 0.030 0.000 0.994 74 E CA 0.900 57.310 56.400 0.016 0.000 0.801 74 E CB -0.105 29.602 29.700 0.011 0.000 0.743 74 E HN 0.402 nan 8.360 nan 0.000 0.453 75 L N 0.987 122.239 121.223 0.048 0.000 2.141 75 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 75 L C 1.805 178.722 176.870 0.078 0.000 1.094 75 L CA 0.476 55.366 54.840 0.083 0.000 0.763 75 L CB -0.352 41.784 42.059 0.128 0.000 0.908 75 L HN 0.112 nan 8.230 nan 0.000 0.437 76 N N -0.142 118.594 118.700 0.059 0.000 2.453 76 N HA -0.125 4.614 4.740 -0.002 0.000 0.183 76 N C 1.992 177.526 175.510 0.040 0.000 1.041 76 N CA 1.421 54.502 53.050 0.053 0.000 0.900 76 N CB -0.139 38.372 38.487 0.041 0.000 0.961 76 N HN 0.371 nan 8.380 nan 0.000 0.443 77 S N -0.285 115.434 115.700 0.032 0.000 2.496 77 S HA 0.119 4.587 4.470 -0.002 0.000 0.224 77 S C 0.862 175.475 174.600 0.021 0.000 0.996 77 S CA -0.184 58.029 58.200 0.022 0.000 0.927 77 S CB -0.202 63.006 63.200 0.013 0.000 0.774 77 S HN 0.146 nan 8.310 nan 0.000 0.524 78 I N 2.998 123.585 120.570 0.029 0.000 2.578 78 I HA 0.094 4.263 4.170 -0.002 0.000 0.286 78 I C 1.071 177.207 176.117 0.031 0.000 1.126 78 I CA 0.120 61.435 61.300 0.025 0.000 1.380 78 I CB 0.690 38.708 38.000 0.030 0.000 1.408 78 I HN 0.175 nan 8.210 nan 0.000 0.532 79 D N 4.482 124.894 120.400 0.020 0.000 2.380 79 D HA -0.001 4.638 4.640 -0.002 0.000 0.212 79 D C 0.436 176.744 176.300 0.013 0.000 1.021 79 D CA 0.598 54.607 54.000 0.016 0.000 0.884 79 D CB 0.611 41.414 40.800 0.005 0.000 1.001 79 D HN 0.583 nan 8.370 nan 0.000 0.506 80 Q N 0.337 120.150 119.800 0.020 0.000 2.289 80 Q HA 0.468 4.807 4.340 -0.002 0.000 0.270 80 Q C -1.731 174.310 176.000 0.067 0.000 1.038 80 Q CA -0.658 55.168 55.803 0.039 0.000 0.812 80 Q CB 1.573 30.334 28.738 0.038 0.000 1.300 80 Q HN 0.075 nan 8.270 nan 0.000 0.427 81 I N 5.366 126.000 120.570 0.107 0.000 2.410 81 I HA 0.410 4.579 4.170 -0.002 0.000 0.286 81 I C -0.639 175.613 176.117 0.225 0.000 1.009 81 I CA -0.704 60.675 61.300 0.130 0.000 1.111 81 I CB 1.628 39.715 38.000 0.145 0.000 1.262 81 I HN 0.556 nan 8.210 nan 0.000 0.443 82 I N 6.011 126.691 120.570 0.184 0.000 2.330 82 I HA 0.552 4.721 4.170 -0.002 0.000 0.289 82 I C 0.357 176.546 176.117 0.120 0.000 1.001 82 I CA -0.288 61.125 61.300 0.188 0.000 1.193 82 I CB 1.632 39.664 38.000 0.052 0.000 1.345 82 I HN 0.687 nan 8.210 nan 0.000 0.461 83 A N 4.458 127.366 122.820 0.147 0.000 3.292 83 A HA 0.371 4.690 4.320 -0.002 0.000 0.231 83 A C -0.484 177.159 177.584 0.099 0.000 0.952 83 A CA -0.611 51.496 52.037 0.117 0.000 1.044 83 A CB -0.233 18.869 19.000 0.170 0.000 1.236 83 A HN 0.615 nan 8.150 nan 0.000 0.525 84 N N 2.096 120.838 118.700 0.071 0.000 2.518 84 N HA 0.179 4.918 4.740 -0.002 0.000 0.266 84 N C 0.235 175.763 175.510 0.030 0.000 1.196 84 N CA 0.306 53.387 53.050 0.050 0.000 0.947 84 N CB 0.224 38.719 38.487 0.013 0.000 1.098 84 N HN 0.384 nan 8.380 nan 0.000 0.450 85 N N -0.317 118.399 118.700 0.027 0.000 2.716 85 N HA -0.174 4.565 4.740 -0.002 0.000 0.250 85 N C -0.526 174.996 175.510 0.019 0.000 1.033 85 N CA 0.653 53.712 53.050 0.015 0.000 0.727 85 N CB -1.178 37.309 38.487 -0.000 0.000 0.950 85 N HN 0.404 nan 8.380 nan 0.000 0.541 86 S N -0.519 115.201 115.700 0.033 0.000 2.539 86 S HA 0.040 4.509 4.470 -0.002 0.000 0.221 86 S C 0.016 174.639 174.600 0.039 0.000 0.987 86 S CA -0.279 57.944 58.200 0.039 0.000 0.929 86 S CB 0.548 63.785 63.200 0.061 0.000 0.832 86 S HN 0.361 nan 8.310 nan 0.000 0.492 87 D N 1.331 121.749 120.400 0.031 0.000 2.689 87 D HA -0.149 4.490 4.640 -0.002 0.000 0.237 87 D C -0.598 175.721 176.300 0.033 0.000 1.148 87 D CA 0.504 54.519 54.000 0.026 0.000 0.656 87 D CB -1.672 39.141 40.800 0.021 0.000 1.050 87 D HN 0.427 nan 8.370 nan 0.000 0.426 88 I N 0.337 120.927 120.570 0.033 0.000 2.379 88 I HA 0.011 4.180 4.170 -0.002 0.000 0.290 88 I C 1.609 177.724 176.117 -0.003 0.000 1.063 88 I CA -0.194 61.122 61.300 0.027 0.000 1.351 88 I CB 0.927 38.928 38.000 0.002 0.000 1.410 88 I HN -0.159 nan 8.210 nan 0.000 0.505 89 K N 2.763 123.169 120.400 0.010 0.000 2.228 89 K HA 0.054 4.373 4.320 -0.002 0.000 0.202 89 K C 0.436 177.024 176.600 -0.020 0.000 1.051 89 K CA 0.488 56.776 56.287 0.001 0.000 0.960 89 K CB 0.160 32.669 32.500 0.016 0.000 0.743 89 K HN 0.501 nan 8.250 nan 0.000 0.458 90 S N -0.563 115.117 115.700 -0.033 0.000 2.572 90 S HA 0.270 4.738 4.470 -0.002 0.000 0.274 90 S C -0.453 174.050 174.600 -0.162 0.000 1.150 90 S CA -0.908 57.257 58.200 -0.059 0.000 0.944 90 S CB 1.451 64.653 63.200 0.004 0.000 1.071 90 S HN -0.012 nan 8.310 nan 0.000 0.479 91 V N 2.317 122.068 119.914 -0.273 0.000 3.110 91 V HA 0.487 4.606 4.120 -0.002 0.000 0.368 91 V C 0.253 176.289 176.094 -0.096 0.000 1.332 91 V CA -0.349 61.622 62.300 -0.549 0.000 1.287 91 V CB -0.506 30.933 31.823 -0.640 0.000 1.277 91 V HN 0.735 nan 8.190 nan 0.000 0.502 92 Q N 1.659 121.483 119.800 0.040 0.000 2.297 92 Q HA 0.531 4.870 4.340 -0.002 0.000 0.267 92 Q C 1.191 177.308 176.000 0.194 0.000 1.006 92 Q CA 1.540 57.391 55.803 0.080 0.000 0.896 92 Q CB 0.715 29.484 28.738 0.051 0.000 1.186 92 Q HN 0.965 nan 8.270 nan 0.000 0.392 93 G N 3.758 112.598 108.800 0.068 0.000 2.238 93 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 93 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 93 G C 0.707 175.701 174.900 0.157 0.000 0.996 93 G CA 0.105 45.165 45.100 -0.067 0.000 0.632 93 G HN 0.682 nan 8.290 nan 0.000 0.503 94 I N 1.200 122.026 120.570 0.426 0.000 2.700 94 I HA -0.149 4.020 4.170 -0.002 0.000 0.261 94 I C 2.495 178.701 176.117 0.149 0.000 1.219 94 I CA 2.002 63.571 61.300 0.447 0.000 1.463 94 I CB 0.056 38.253 38.000 0.327 0.000 1.092 94 I HN 0.359 nan 8.210 nan 0.000 0.452 95 Q N -0.211 119.536 119.800 -0.087 0.000 2.297 95 Q HA -0.209 4.130 4.340 -0.002 0.000 0.208 95 Q C 1.108 176.980 176.000 -0.213 0.000 0.981 95 Q CA 1.620 57.287 55.803 -0.227 0.000 0.876 95 Q CB -0.345 28.140 28.738 -0.422 0.000 0.921 95 Q HN 0.654 nan 8.270 nan 0.000 0.446 96 Y N -0.932 119.406 120.300 0.062 0.000 2.462 96 Y HA 0.139 4.688 4.550 -0.002 0.000 0.293 96 Y C -0.180 175.773 175.900 0.088 0.000 1.195 96 Y CA -0.507 57.621 58.100 0.047 0.000 1.276 96 Y CB 0.550 39.008 38.460 -0.004 0.000 1.082 96 Y HN -0.010 nan 8.280 nan 0.000 0.514 97 L N 2.174 123.521 121.223 0.207 0.000 2.599 97 L HA 0.281 4.620 4.340 -0.002 0.000 0.241 97 L C -1.640 175.297 176.870 0.111 0.000 1.207 97 L CA -1.882 53.060 54.840 0.171 0.000 0.987 97 L CB 0.712 42.889 42.059 0.195 0.000 1.318 97 L HN -0.108 nan 8.230 nan 0.000 0.458 98 P HA -0.058 nan 4.420 nan 0.000 0.230 98 P C 0.305 177.637 177.300 0.055 0.000 1.158 98 P CA 0.976 64.116 63.100 0.065 0.000 0.769 98 P CB 0.475 32.212 31.700 0.061 0.000 0.807 99 N N -0.662 118.073 118.700 0.058 0.000 2.204 99 N HA 0.055 4.794 4.740 -0.002 0.000 0.219 99 N C -0.032 175.505 175.510 0.044 0.000 1.151 99 N CA -0.198 52.880 53.050 0.046 0.000 0.867 99 N CB 0.802 39.313 38.487 0.040 0.000 1.043 99 N HN 0.019 nan 8.380 nan 0.000 0.516 100 V N 2.332 122.278 119.914 0.053 0.000 2.479 100 V HA 0.059 4.178 4.120 -0.002 0.000 0.281 100 V C 1.335 177.453 176.094 0.040 0.000 1.031 100 V CA 0.742 63.071 62.300 0.049 0.000 1.038 100 V CB 0.729 32.593 31.823 0.068 0.000 0.981 100 V HN 0.396 nan 8.190 nan 0.000 0.478 101 T N 3.271 117.839 114.554 0.025 0.000 2.990 101 T HA 0.329 4.678 4.350 -0.002 0.000 0.249 101 T C 0.423 175.134 174.700 0.018 0.000 1.039 101 T CA -0.048 62.072 62.100 0.033 0.000 1.036 101 T CB 0.145 69.028 68.868 0.025 0.000 0.994 101 T HN 0.593 nan 8.240 nan 0.000 0.489 102 K N 0.974 121.343 120.400 -0.052 0.000 2.507 102 K HA 0.642 4.960 4.320 -0.002 0.000 0.252 102 K C -1.729 174.747 176.600 -0.206 0.000 0.943 102 K CA -0.483 55.697 56.287 -0.180 0.000 0.808 102 K CB 2.614 34.962 32.500 -0.253 0.000 1.142 102 K HN 0.095 nan 8.250 nan 0.000 0.426 103 L N 4.520 125.556 121.223 -0.312 0.000 2.388 103 L HA 0.455 4.794 4.340 -0.002 0.000 0.267 103 L C -1.428 175.301 176.870 -0.234 0.000 0.995 103 L CA -0.679 54.064 54.840 -0.162 0.000 0.864 103 L CB 0.686 42.731 42.059 -0.024 0.000 1.216 103 L HN 0.588 nan 8.230 nan 0.000 0.430 104 F N 5.251 125.306 119.950 0.176 0.000 2.308 104 F HA 0.361 4.887 4.527 -0.002 0.000 0.370 104 F C 0.532 176.403 175.800 0.117 0.000 1.100 104 F CA -0.326 57.771 58.000 0.160 0.000 1.108 104 F CB 0.871 39.890 39.000 0.033 0.000 1.293 104 F HN 0.302 nan 8.300 nan 0.000 0.478 105 L N 3.026 124.405 121.223 0.259 0.000 3.288 105 L HA 0.260 4.599 4.340 -0.002 0.000 0.293 105 L C -0.085 176.869 176.870 0.139 0.000 1.294 105 L CA -0.379 54.555 54.840 0.157 0.000 1.006 105 L CB -0.311 41.800 42.059 0.086 0.000 1.407 105 L HN 0.451 nan 8.230 nan 0.000 0.592 106 N N 1.193 119.993 118.700 0.167 0.000 2.492 106 N HA 0.167 4.905 4.740 -0.002 0.000 0.260 106 N C 1.225 176.777 175.510 0.071 0.000 1.215 106 N CA 1.105 54.232 53.050 0.127 0.000 0.923 106 N CB 1.140 39.701 38.487 0.123 0.000 1.092 106 N HN 0.378 nan 8.380 nan 0.000 0.448 107 G N 0.727 109.558 108.800 0.051 0.000 2.198 107 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 107 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 107 G C 0.309 175.222 174.900 0.022 0.000 1.025 107 G CA -0.048 45.065 45.100 0.022 0.000 0.769 107 G HN 0.612 nan 8.290 nan 0.000 0.507 108 N N -0.460 118.257 118.700 0.028 0.000 2.669 108 N HA 0.495 5.234 4.740 -0.002 0.000 0.306 108 N C 0.774 176.292 175.510 0.013 0.000 1.352 108 N CA -0.312 52.750 53.050 0.020 0.000 0.886 108 N CB 0.349 38.846 38.487 0.016 0.000 1.107 108 N HN 0.214 nan 8.380 nan 0.000 0.534 109 K N 0.495 120.898 120.400 0.006 0.000 2.826 109 K HA 0.387 4.706 4.320 -0.002 0.000 0.206 109 K C -0.656 175.942 176.600 -0.003 0.000 1.116 109 K CA -0.116 56.175 56.287 0.005 0.000 1.045 109 K CB 0.259 32.764 32.500 0.007 0.000 0.758 109 K HN 0.252 nan 8.250 nan 0.000 0.465 110 L N 1.451 122.668 121.223 -0.010 0.000 2.455 110 L HA 0.062 4.401 4.340 -0.002 0.000 0.272 110 L C 1.537 178.401 176.870 -0.010 0.000 1.174 110 L CA 0.252 55.079 54.840 -0.022 0.000 0.869 110 L CB 0.696 42.733 42.059 -0.037 0.000 1.130 110 L HN 0.324 nan 8.230 nan 0.000 0.474 111 T N -3.132 111.415 114.554 -0.012 0.000 2.978 111 T HA 0.066 4.415 4.350 -0.002 0.000 0.248 111 T C 0.266 174.959 174.700 -0.011 0.000 1.018 111 T CA -0.231 61.865 62.100 -0.007 0.000 1.026 111 T CB 0.250 69.117 68.868 -0.003 0.000 1.032 111 T HN 0.452 nan 8.240 nan 0.000 0.485 112 D N 1.472 121.860 120.400 -0.019 0.000 2.344 112 D HA 0.377 5.016 4.640 -0.002 0.000 0.239 112 D C 0.500 176.781 176.300 -0.032 0.000 1.064 112 D CA -1.130 52.857 54.000 -0.021 0.000 0.829 112 D CB 1.212 42.001 40.800 -0.020 0.000 1.129 112 D HN 0.494 nan 8.370 nan 0.000 0.506 113 I N 0.825 121.378 120.570 -0.028 0.000 3.936 113 I HA 0.330 4.499 4.170 -0.002 0.000 0.330 113 I C 1.488 177.588 176.117 -0.029 0.000 1.509 113 I CA -0.639 60.641 61.300 -0.032 0.000 1.126 113 I CB 0.385 38.370 38.000 -0.025 0.000 1.115 113 I HN 0.152 nan 8.210 nan 0.000 0.424 114 K N 2.320 122.703 120.400 -0.028 0.000 2.147 114 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 114 K C -0.640 175.938 176.600 -0.036 0.000 1.049 114 K CA 1.522 57.792 56.287 -0.029 0.000 0.936 114 K CB -0.670 31.814 32.500 -0.027 0.000 0.722 114 K HN 0.297 nan 8.250 nan 0.000 0.446 115 P HA -0.151 nan 4.420 nan 0.000 0.221 115 P C 0.607 177.887 177.300 -0.033 0.000 1.145 115 P CA 1.082 64.154 63.100 -0.046 0.000 0.795 115 P CB 0.051 31.726 31.700 -0.042 0.000 0.775 116 L N -2.079 119.128 121.223 -0.026 0.000 2.554 116 L HA 0.069 4.408 4.340 -0.002 0.000 0.226 116 L C 2.312 179.174 176.870 -0.015 0.000 1.137 116 L CA 0.500 55.333 54.840 -0.013 0.000 0.863 116 L CB -1.011 41.040 42.059 -0.012 0.000 0.985 116 L HN -0.060 nan 8.230 nan 0.000 0.451 117 A N 0.980 123.786 122.820 -0.024 0.000 1.927 117 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 117 A C 1.623 179.194 177.584 -0.022 0.000 1.185 117 A CA 1.844 53.866 52.037 -0.025 0.000 0.639 117 A CB -0.375 18.606 19.000 -0.031 0.000 0.820 117 A HN 0.508 nan 8.150 nan 0.000 0.451 118 N N -0.165 118.522 118.700 -0.022 0.000 2.389 118 N HA 0.250 4.989 4.740 -0.002 0.000 0.260 118 N C -0.694 174.815 175.510 -0.003 0.000 1.191 118 N CA -0.008 53.033 53.050 -0.016 0.000 0.885 118 N CB 0.601 39.075 38.487 -0.021 0.000 1.162 118 N HN 0.385 nan 8.380 nan 0.000 0.512 119 L N 1.181 122.406 121.223 0.004 0.000 2.536 119 L HA 0.209 4.547 4.340 -0.002 0.000 0.242 119 L C 1.754 178.636 176.870 0.020 0.000 1.280 119 L CA -0.119 54.732 54.840 0.019 0.000 1.221 119 L CB 0.189 42.265 42.059 0.028 0.000 1.449 119 L HN -0.037 nan 8.230 nan 0.000 0.405 120 K N 0.936 121.346 120.400 0.016 0.000 2.281 120 K HA -0.147 4.172 4.320 -0.002 0.000 0.203 120 K C 1.348 177.964 176.600 0.026 0.000 1.046 120 K CA 1.108 57.405 56.287 0.016 0.000 0.938 120 K CB 0.248 32.755 32.500 0.012 0.000 0.737 120 K HN 0.497 nan 8.250 nan 0.000 0.458 121 N N 0.745 119.465 118.700 0.033 0.000 2.461 121 N HA -0.060 4.679 4.740 -0.002 0.000 0.188 121 N C -0.325 175.218 175.510 0.054 0.000 1.134 121 N CA 0.139 53.214 53.050 0.042 0.000 0.878 121 N CB 0.051 38.562 38.487 0.040 0.000 0.972 121 N HN 0.097 nan 8.380 nan 0.000 0.456 122 L N 0.919 122.173 121.223 0.051 0.000 2.418 122 L HA 0.206 4.545 4.340 -0.002 0.000 0.274 122 L C 1.355 178.280 176.870 0.092 0.000 1.135 122 L CA 0.228 55.106 54.840 0.064 0.000 0.870 122 L CB 0.776 42.860 42.059 0.042 0.000 1.154 122 L HN 0.048 nan 8.230 nan 0.000 0.462 123 G N 3.575 112.478 108.800 0.172 0.000 2.743 123 G HA2 0.012 3.971 3.960 -0.002 0.000 0.206 123 G HA3 0.012 3.971 3.960 -0.002 0.000 0.206 123 G C -0.633 174.447 174.900 0.300 0.000 1.115 123 G CA -0.111 45.145 45.100 0.260 0.000 0.782 123 G HN 0.524 nan 8.290 nan 0.000 0.524 124 W N -0.084 121.185 121.300 -0.051 0.000 2.715 124 W HA 0.712 5.371 4.660 -0.002 0.000 0.331 124 W C -1.309 175.114 176.519 -0.160 0.000 1.031 124 W CA -1.098 56.202 57.345 -0.076 0.000 1.237 124 W CB 1.639 31.069 29.460 -0.050 0.000 1.378 124 W HN -0.104 nan 8.180 nan 0.000 0.454 125 L N 4.747 125.953 121.223 -0.028 0.000 2.415 125 L HA 0.612 4.951 4.340 -0.002 0.000 0.268 125 L C -1.814 174.966 176.870 -0.150 0.000 0.984 125 L CA -1.033 53.775 54.840 -0.054 0.000 0.853 125 L CB 0.287 42.316 42.059 -0.050 0.000 1.215 125 L HN 0.207 nan 8.230 nan 0.000 0.419 126 F N 5.897 125.850 119.950 0.005 0.000 2.388 126 F HA 0.511 5.037 4.527 -0.001 0.000 0.358 126 F C 0.457 176.303 175.800 0.077 0.000 1.122 126 F CA -0.251 57.805 58.000 0.093 0.000 1.056 126 F CB 1.423 40.565 39.000 0.235 0.000 1.155 126 F HN 0.313 nan 8.300 nan 0.000 0.461 127 L N 3.039 124.367 121.223 0.175 0.000 3.347 127 L HA 0.243 4.582 4.340 -0.002 0.000 0.306 127 L C -0.515 176.425 176.870 0.117 0.000 1.301 127 L CA -0.313 54.598 54.840 0.118 0.000 0.985 127 L CB -0.010 42.081 42.059 0.054 0.000 1.400 127 L HN 0.432 nan 8.230 nan 0.000 0.601 128 D N 1.787 122.285 120.400 0.162 0.000 2.423 128 D HA 0.016 4.655 4.640 -0.002 0.000 0.238 128 D C 0.664 177.031 176.300 0.112 0.000 1.142 128 D CA 0.543 54.633 54.000 0.149 0.000 0.884 128 D CB 0.672 41.573 40.800 0.168 0.000 1.199 128 D HN 0.104 nan 8.370 nan 0.000 0.438 129 E N 0.460 120.733 120.200 0.122 0.000 2.389 129 E HA -0.197 4.152 4.350 -0.002 0.000 0.243 129 E C -0.278 176.354 176.600 0.054 0.000 1.154 129 E CA 0.574 57.015 56.400 0.069 0.000 0.723 129 E CB -1.134 28.560 29.700 -0.010 0.000 1.261 129 E HN 0.484 nan 8.360 nan 0.000 0.390 130 N N 0.005 118.743 118.700 0.064 0.000 3.061 130 N HA 0.359 5.098 4.740 -0.002 0.000 0.346 130 N C 0.442 175.975 175.510 0.038 0.000 1.392 130 N CA -0.623 52.451 53.050 0.041 0.000 0.762 130 N CB 0.763 39.271 38.487 0.036 0.000 1.367 130 N HN -0.054 nan 8.380 nan 0.000 0.607 131 K N 0.763 121.178 120.400 0.024 0.000 2.826 131 K HA 0.300 4.618 4.320 -0.002 0.000 0.206 131 K C -0.850 175.758 176.600 0.013 0.000 1.116 131 K CA -0.107 56.192 56.287 0.021 0.000 1.045 131 K CB 1.012 33.522 32.500 0.016 0.000 0.758 131 K HN 0.154 nan 8.250 nan 0.000 0.465 132 V N 1.706 121.628 119.914 0.013 0.000 2.508 132 V HA 0.072 4.191 4.120 -0.002 0.000 0.281 132 V C 0.824 176.921 176.094 0.005 0.000 1.041 132 V CA 0.481 62.784 62.300 0.006 0.000 1.016 132 V CB 1.148 32.973 31.823 0.004 0.000 0.984 132 V HN 0.322 nan 8.190 nan 0.000 0.478 133 K N 2.072 122.473 120.400 0.002 0.000 2.477 133 K HA 0.266 4.585 4.320 -0.002 0.000 0.208 133 K C -0.505 176.094 176.600 -0.001 0.000 1.117 133 K CA -0.091 56.196 56.287 0.001 0.000 1.039 133 K CB 0.679 33.180 32.500 0.002 0.000 0.937 133 K HN 0.724 nan 8.250 nan 0.000 0.570 134 D N 0.163 120.562 120.400 -0.001 0.000 2.686 134 D HA 0.227 4.866 4.640 -0.002 0.000 0.249 134 D C 0.135 176.435 176.300 0.001 0.000 1.260 134 D CA -0.356 53.645 54.000 0.000 0.000 0.910 134 D CB 1.353 42.154 40.800 0.001 0.000 1.323 134 D HN -0.119 nan 8.370 nan 0.000 0.561 135 L N 1.877 123.103 121.223 0.004 0.000 2.592 135 L HA 0.132 4.471 4.340 -0.002 0.000 0.227 135 L C 1.783 178.668 176.870 0.025 0.000 1.127 135 L CA 0.018 54.862 54.840 0.007 0.000 0.884 135 L CB 0.026 42.085 42.059 -0.000 0.000 1.065 135 L HN 0.299 nan 8.230 nan 0.000 0.457 136 S N -0.241 115.478 115.700 0.032 0.000 2.469 136 S HA -0.127 4.341 4.470 -0.002 0.000 0.238 136 S C 2.124 176.734 174.600 0.017 0.000 0.998 136 S CA 1.102 59.333 58.200 0.051 0.000 0.957 136 S CB -0.043 63.184 63.200 0.045 0.000 0.764 136 S HN 0.382 nan 8.310 nan 0.000 0.514 137 S N 1.292 116.993 115.700 0.003 0.000 2.481 137 S HA 0.161 4.630 4.470 -0.002 0.000 0.231 137 S C 1.286 175.879 174.600 -0.012 0.000 0.996 137 S CA 0.531 58.725 58.200 -0.011 0.000 0.942 137 S CB -0.155 63.037 63.200 -0.014 0.000 0.768 137 S HN 0.466 nan 8.310 nan 0.000 0.520 138 L N 1.546 122.769 121.223 -0.001 0.000 2.592 138 L HA 0.133 4.472 4.340 -0.002 0.000 0.227 138 L C 2.090 178.964 176.870 0.007 0.000 1.127 138 L CA 0.153 54.993 54.840 -0.000 0.000 0.884 138 L CB -0.414 41.645 42.059 -0.001 0.000 1.065 138 L HN 0.348 nan 8.230 nan 0.000 0.457 139 K N -0.559 119.841 120.400 -0.001 0.000 2.147 139 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 139 K C 0.691 177.256 176.600 -0.059 0.000 1.049 139 K CA 1.502 57.775 56.287 -0.024 0.000 0.936 139 K CB -0.040 32.341 32.500 -0.198 0.000 0.722 139 K HN 0.170 nan 8.250 nan 0.000 0.446 140 D N 0.822 121.188 120.400 -0.056 0.000 2.349 140 D HA 0.104 4.743 4.640 -0.002 0.000 0.214 140 D C 0.026 176.315 176.300 -0.018 0.000 1.063 140 D CA 0.151 54.123 54.000 -0.046 0.000 0.847 140 D CB 0.304 41.073 40.800 -0.052 0.000 0.933 140 D HN 0.208 nan 8.370 nan 0.000 0.513 141 L N 1.657 122.875 121.223 -0.008 0.000 2.399 141 L HA 0.136 4.475 4.340 -0.002 0.000 0.257 141 L C 1.387 178.260 176.870 0.005 0.000 1.236 141 L CA -0.144 54.697 54.840 0.001 0.000 1.144 141 L CB 0.282 42.341 42.059 0.001 0.000 1.379 141 L HN -0.381 nan 8.230 nan 0.000 0.414 142 K N 0.926 121.330 120.400 0.006 0.000 2.486 142 K HA -0.002 4.317 4.320 -0.002 0.000 0.194 142 K C 1.126 177.732 176.600 0.011 0.000 1.033 142 K CA 0.587 56.879 56.287 0.008 0.000 1.004 142 K CB 0.234 32.738 32.500 0.007 0.000 0.798 142 K HN 0.431 nan 8.250 nan 0.000 0.495 143 K N 0.599 121.009 120.400 0.018 0.000 2.374 143 K HA 0.092 4.410 4.320 -0.002 0.000 0.196 143 K C 0.105 176.723 176.600 0.030 0.000 1.023 143 K CA -0.299 56.005 56.287 0.029 0.000 1.103 143 K CB 0.223 32.748 32.500 0.042 0.000 0.848 143 K HN -0.091 nan 8.250 nan 0.000 0.528 144 L N 1.993 123.222 121.223 0.011 0.000 2.369 144 L HA 0.028 4.367 4.340 -0.002 0.000 0.279 144 L C 0.647 177.486 176.870 -0.051 0.000 1.108 144 L CA 0.559 55.394 54.840 -0.009 0.000 0.852 144 L CB 0.589 42.635 42.059 -0.022 0.000 1.169 144 L HN -0.130 nan 8.230 nan 0.000 0.452 145 K N 1.997 122.344 120.400 -0.089 0.000 2.335 145 K HA 0.239 4.558 4.320 -0.002 0.000 0.195 145 K C 0.178 176.631 176.600 -0.244 0.000 1.058 145 K CA 0.253 56.453 56.287 -0.144 0.000 0.988 145 K CB 0.443 32.867 32.500 -0.126 0.000 0.880 145 K HN 0.518 nan 8.250 nan 0.000 0.513 146 S N 0.985 116.485 115.700 -0.334 0.000 2.647 146 S HA 0.526 4.995 4.470 -0.002 0.000 0.300 146 S C -1.760 172.622 174.600 -0.363 0.000 1.129 146 S CA -0.745 57.217 58.200 -0.397 0.000 1.029 146 S CB 0.523 63.338 63.200 -0.642 0.000 1.007 146 S HN 0.096 nan 8.310 nan 0.000 0.484 147 L N 4.580 125.623 121.223 -0.300 0.000 2.381 147 L HA 0.749 5.088 4.340 -0.002 0.000 0.274 147 L C -0.627 176.120 176.870 -0.206 0.000 0.988 147 L CA 0.093 54.776 54.840 -0.263 0.000 0.824 147 L CB 1.941 43.906 42.059 -0.158 0.000 1.263 147 L HN 0.574 nan 8.230 nan 0.000 0.410 148 S N 5.189 120.707 115.700 -0.303 0.000 2.498 148 S HA 0.680 5.149 4.470 -0.002 0.000 0.317 148 S C -0.256 174.340 174.600 -0.007 0.000 1.090 148 S CA -0.436 57.708 58.200 -0.092 0.000 1.089 148 S CB 0.526 63.588 63.200 -0.230 0.000 0.997 148 S HN 0.694 nan 8.310 nan 0.000 0.470 149 L N 3.998 125.248 121.223 0.045 0.000 3.291 149 L HA 0.357 4.695 4.340 -0.002 0.000 0.307 149 L C 0.231 177.134 176.870 0.055 0.000 1.303 149 L CA -0.202 54.662 54.840 0.040 0.000 0.949 149 L CB 0.506 42.570 42.059 0.009 0.000 1.375 149 L HN 0.559 nan 8.230 nan 0.000 0.596 150 E N 0.219 120.471 120.200 0.087 0.000 2.383 150 E HA 0.091 4.440 4.350 -0.002 0.000 0.264 150 E C -0.174 176.506 176.600 0.133 0.000 1.050 150 E CA -0.262 56.178 56.400 0.066 0.000 0.896 150 E CB 0.314 30.080 29.700 0.110 0.000 0.982 150 E HN 0.201 nan 8.360 nan 0.000 0.424 151 H N 1.615 120.698 119.070 0.021 0.000 2.748 151 H HA -0.146 4.409 4.556 -0.002 0.000 0.322 151 H C -0.010 175.327 175.328 0.016 0.000 1.208 151 H CA 0.322 56.380 56.048 0.016 0.000 1.151 151 H CB -1.295 28.477 29.762 0.017 0.000 1.505 151 H HN 0.583 nan 8.280 nan 0.000 0.429 152 N N -0.188 118.556 118.700 0.072 0.000 2.181 152 N HA 0.094 4.833 4.740 -0.002 0.000 0.207 152 N C 1.500 177.028 175.510 0.030 0.000 1.182 152 N CA 0.714 53.795 53.050 0.052 0.000 0.893 152 N CB 1.191 39.699 38.487 0.036 0.000 1.032 152 N HN 0.625 nan 8.380 nan 0.000 0.513 153 G N 2.111 110.923 108.800 0.019 0.000 2.160 153 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.251 153 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.251 153 G C 0.118 175.019 174.900 0.000 0.000 1.008 153 G CA 0.003 45.108 45.100 0.009 0.000 0.724 153 G HN 0.279 nan 8.290 nan 0.000 0.514 154 I N 0.931 121.497 120.570 -0.006 0.000 2.634 154 I HA 0.298 4.467 4.170 -0.002 0.000 0.284 154 I C 1.599 177.707 176.117 -0.015 0.000 1.124 154 I CA 0.712 62.006 61.300 -0.009 0.000 1.417 154 I CB 1.347 39.340 38.000 -0.012 0.000 1.396 154 I HN 0.295 nan 8.210 nan 0.000 0.571 155 S N 1.744 117.436 115.700 -0.012 0.000 2.930 155 S HA 0.069 4.538 4.470 -0.002 0.000 0.253 155 S C 0.254 174.844 174.600 -0.016 0.000 1.083 155 S CA -0.371 57.820 58.200 -0.014 0.000 0.836 155 S CB 0.115 63.310 63.200 -0.008 0.000 0.814 155 S HN 0.652 nan 8.310 nan 0.000 0.467 156 D N 2.541 122.933 120.400 -0.013 0.000 2.365 156 D HA 0.308 4.947 4.640 -0.002 0.000 0.237 156 D C 0.523 176.812 176.300 -0.019 0.000 1.190 156 D CA -0.533 53.458 54.000 -0.015 0.000 0.867 156 D CB 0.489 41.283 40.800 -0.010 0.000 1.050 156 D HN 0.576 nan 8.370 nan 0.000 0.491 157 I N 0.364 120.918 120.570 -0.026 0.000 3.877 157 I HA 0.319 4.488 4.170 -0.002 0.000 0.332 157 I C 0.662 176.754 176.117 -0.042 0.000 1.525 157 I CA -0.565 60.715 61.300 -0.032 0.000 1.146 157 I CB 0.065 38.042 38.000 -0.038 0.000 1.137 157 I HN -0.023 nan 8.210 nan 0.000 0.424 158 N N 2.632 121.308 118.700 -0.040 0.000 2.289 158 N HA -0.097 4.642 4.740 -0.002 0.000 0.184 158 N C 1.991 177.453 175.510 -0.080 0.000 1.016 158 N CA 1.620 54.635 53.050 -0.058 0.000 0.872 158 N CB -0.389 38.071 38.487 -0.045 0.000 0.973 158 N HN 0.631 nan 8.380 nan 0.000 0.433 159 G N 0.376 109.152 108.800 -0.040 0.000 2.498 159 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.219 159 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.219 159 G C 1.320 176.201 174.900 -0.031 0.000 1.119 159 G CA 0.151 45.248 45.100 -0.005 0.000 0.766 159 G HN 0.289 nan 8.290 nan 0.000 0.552 160 L N 0.274 121.459 121.223 -0.064 0.000 2.465 160 L HA 0.030 4.368 4.340 -0.002 0.000 0.224 160 L C 2.619 179.423 176.870 -0.111 0.000 1.145 160 L CA -0.070 54.730 54.840 -0.067 0.000 0.834 160 L CB -0.192 41.828 42.059 -0.066 0.000 0.944 160 L HN 0.138 nan 8.230 nan 0.000 0.451 161 V N -0.234 119.554 119.914 -0.210 0.000 3.026 161 V HA -0.252 3.867 4.120 -0.002 0.000 0.265 161 V C 2.050 177.970 176.094 -0.290 0.000 1.121 161 V CA 1.489 63.624 62.300 -0.275 0.000 1.142 161 V CB -0.667 30.942 31.823 -0.357 0.000 0.730 161 V HN 0.525 nan 8.190 nan 0.000 0.503 162 H N -0.848 118.206 119.070 -0.027 0.000 2.551 162 H HA 0.318 4.873 4.556 -0.002 0.000 0.271 162 H C 0.612 175.923 175.328 -0.028 0.000 0.984 162 H CA 0.173 56.206 56.048 -0.025 0.000 1.164 162 H CB 0.300 30.049 29.762 -0.022 0.000 1.437 162 H HN 0.364 nan 8.280 nan 0.000 0.550 163 L N 2.782 124.029 121.223 0.041 0.000 2.784 163 L HA 0.213 4.552 4.340 -0.002 0.000 0.241 163 L C -1.637 175.220 176.870 -0.022 0.000 1.352 163 L CA -1.141 53.703 54.840 0.007 0.000 0.911 163 L CB 1.258 43.310 42.059 -0.011 0.000 1.227 163 L HN -0.087 nan 8.230 nan 0.000 0.501 164 P HA -0.158 nan 4.420 nan 0.000 0.237 164 P C 1.020 178.300 177.300 -0.032 0.000 1.178 164 P CA 0.747 63.829 63.100 -0.030 0.000 0.766 164 P CB 0.282 31.970 31.700 -0.020 0.000 0.876 165 Q N -0.225 119.559 119.800 -0.027 0.000 2.403 165 Q HA 0.051 4.390 4.340 -0.002 0.000 0.203 165 Q C 0.638 176.608 176.000 -0.049 0.000 0.932 165 Q CA -0.021 55.764 55.803 -0.030 0.000 0.945 165 Q CB -0.878 27.850 28.738 -0.017 0.000 1.045 165 Q HN 0.304 nan 8.270 nan 0.000 0.511 166 L N 1.970 123.154 121.223 -0.064 0.000 2.499 166 L HA -0.013 4.325 4.340 -0.002 0.000 0.273 166 L C 1.152 177.958 176.870 -0.107 0.000 1.195 166 L CA 0.367 55.150 54.840 -0.095 0.000 0.882 166 L CB 0.553 42.548 42.059 -0.107 0.000 1.133 166 L HN 0.215 nan 8.230 nan 0.000 0.483 167 E N 0.595 120.717 120.200 -0.129 0.000 2.330 167 E HA 0.093 4.442 4.350 -0.002 0.000 0.200 167 E C -0.252 176.245 176.600 -0.172 0.000 0.922 167 E CA 0.134 56.458 56.400 -0.127 0.000 0.935 167 E CB 0.681 30.317 29.700 -0.106 0.000 0.917 167 E HN 0.540 nan 8.360 nan 0.000 0.491 168 S N 1.085 116.647 115.700 -0.231 0.000 2.561 168 S HA 0.498 4.967 4.470 -0.002 0.000 0.303 168 S C -1.238 173.103 174.600 -0.432 0.000 1.110 168 S CA -0.675 57.316 58.200 -0.350 0.000 1.034 168 S CB 1.969 64.996 63.200 -0.287 0.000 1.010 168 S HN 0.058 nan 8.310 nan 0.000 0.482 169 L N 3.889 124.780 121.223 -0.552 0.000 2.446 169 L HA 0.555 4.894 4.340 -0.002 0.000 0.268 169 L C -2.131 174.442 176.870 -0.496 0.000 0.975 169 L CA -0.459 54.135 54.840 -0.410 0.000 0.848 169 L CB 0.621 42.541 42.059 -0.231 0.000 1.225 169 L HN 0.654 nan 8.230 nan 0.000 0.410 170 Y N 5.972 126.226 120.300 -0.077 0.000 2.342 170 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 170 Y C 0.473 176.345 175.900 -0.047 0.000 0.965 170 Y CA -0.571 57.507 58.100 -0.037 0.000 1.159 170 Y CB 1.364 39.812 38.460 -0.020 0.000 1.157 170 Y HN 0.479 nan 8.280 nan 0.000 0.486 171 L N 3.055 124.320 121.223 0.069 0.000 3.358 171 L HA 0.369 4.708 4.340 -0.002 0.000 0.301 171 L C 1.105 177.966 176.870 -0.015 0.000 1.276 171 L CA -0.293 54.554 54.840 0.012 0.000 1.028 171 L CB 0.474 42.520 42.059 -0.023 0.000 1.421 171 L HN 0.832 nan 8.230 nan 0.000 0.604 172 G N -0.867 107.931 108.800 -0.004 0.000 2.636 172 G HA2 0.122 4.081 3.960 -0.002 0.000 0.246 172 G HA3 0.122 4.081 3.960 -0.002 0.000 0.246 172 G C 0.129 174.923 174.900 -0.176 0.000 1.216 172 G CA -0.069 44.990 45.100 -0.069 0.000 0.854 172 G HN 0.552 nan 8.290 nan 0.000 0.572 173 N N 0.262 118.825 118.700 -0.229 0.000 2.708 173 N HA -0.164 4.575 4.740 -0.002 0.000 0.255 173 N C -0.115 175.243 175.510 -0.252 0.000 1.046 173 N CA 1.014 53.846 53.050 -0.362 0.000 0.715 173 N CB -0.640 37.272 38.487 -0.958 0.000 0.895 173 N HN 0.557 nan 8.380 nan 0.000 0.545 174 N N 0.011 118.627 118.700 -0.138 0.000 3.513 174 N HA 0.405 5.144 4.740 -0.002 0.000 0.351 174 N C -0.315 175.158 175.510 -0.061 0.000 1.624 174 N CA -0.529 52.473 53.050 -0.080 0.000 0.712 174 N CB 0.713 39.163 38.487 -0.061 0.000 2.106 174 N HN 0.087 nan 8.380 nan 0.000 0.649 175 K N 0.711 121.086 120.400 -0.042 0.000 2.972 175 K HA 0.468 4.787 4.320 -0.002 0.000 0.209 175 K C -0.534 176.047 176.600 -0.032 0.000 1.128 175 K CA -0.089 56.179 56.287 -0.032 0.000 1.024 175 K CB 0.410 32.902 32.500 -0.013 0.000 0.754 175 K HN 0.356 nan 8.250 nan 0.000 0.454 176 I N 0.829 121.371 120.570 -0.046 0.000 2.529 176 I HA -0.008 4.161 4.170 -0.002 0.000 0.284 176 I C 1.045 177.136 176.117 -0.043 0.000 1.082 176 I CA 0.390 61.664 61.300 -0.042 0.000 1.406 176 I CB 1.353 39.323 38.000 -0.049 0.000 1.405 176 I HN 0.177 nan 8.210 nan 0.000 0.548 177 T N 1.535 116.075 114.554 -0.024 0.000 3.026 177 T HA 0.050 4.399 4.350 -0.002 0.000 0.245 177 T C 0.075 174.768 174.700 -0.010 0.000 1.004 177 T CA 0.172 62.267 62.100 -0.008 0.000 1.069 177 T CB 0.120 68.997 68.868 0.015 0.000 1.005 177 T HN 0.535 nan 8.240 nan 0.000 0.472 178 D N 1.793 122.183 120.400 -0.016 0.000 2.440 178 D HA 0.282 4.921 4.640 -0.002 0.000 0.239 178 D C 0.241 176.524 176.300 -0.029 0.000 1.084 178 D CA -0.789 53.200 54.000 -0.018 0.000 0.843 178 D CB 0.765 41.556 40.800 -0.015 0.000 1.097 178 D HN 0.381 nan 8.370 nan 0.000 0.531 179 I N 0.871 121.421 120.570 -0.033 0.000 3.874 179 I HA 0.206 4.375 4.170 -0.002 0.000 0.331 179 I C 0.975 177.067 176.117 -0.042 0.000 1.489 179 I CA -0.463 60.813 61.300 -0.041 0.000 1.187 179 I CB 0.199 38.171 38.000 -0.046 0.000 1.150 179 I HN 0.027 nan 8.210 nan 0.000 0.412 180 T N 0.767 115.299 114.554 -0.037 0.000 2.685 180 T HA -0.210 4.139 4.350 -0.002 0.000 0.268 180 T C 1.865 176.537 174.700 -0.047 0.000 1.034 180 T CA 2.044 64.121 62.100 -0.038 0.000 1.149 180 T CB -0.190 68.658 68.868 -0.033 0.000 0.860 180 T HN 0.421 nan 8.240 nan 0.000 0.449 181 V N 1.123 121.005 119.914 -0.054 0.000 2.759 181 V HA 0.020 4.139 4.120 -0.002 0.000 0.256 181 V C 2.024 178.077 176.094 -0.068 0.000 1.080 181 V CA 1.134 63.394 62.300 -0.066 0.000 1.101 181 V CB -0.490 31.287 31.823 -0.077 0.000 0.698 181 V HN 0.511 nan 8.190 nan 0.000 0.477 182 L N 0.643 121.829 121.223 -0.063 0.000 2.549 182 L HA -0.066 4.272 4.340 -0.002 0.000 0.229 182 L C 2.526 179.359 176.870 -0.062 0.000 1.158 182 L CA 1.231 56.032 54.840 -0.065 0.000 0.842 182 L CB -0.627 41.392 42.059 -0.065 0.000 0.952 182 L HN 0.573 nan 8.230 nan 0.000 0.452 183 S N -0.502 115.164 115.700 -0.056 0.000 2.442 183 S HA -0.115 4.354 4.470 -0.002 0.000 0.236 183 S C 1.984 176.554 174.600 -0.050 0.000 1.007 183 S CA 0.371 58.541 58.200 -0.051 0.000 0.965 183 S CB -0.139 63.034 63.200 -0.045 0.000 0.773 183 S HN 0.375 nan 8.310 nan 0.000 0.504 184 R N 0.521 120.988 120.500 -0.056 0.000 2.161 184 R HA 0.279 4.617 4.340 -0.002 0.000 0.213 184 R C 0.147 176.415 176.300 -0.053 0.000 1.055 184 R CA 0.212 56.280 56.100 -0.054 0.000 0.996 184 R CB -1.159 29.103 30.300 -0.063 0.000 0.901 184 R HN 0.379 nan 8.270 nan 0.000 0.456 185 L N 2.640 123.827 121.223 -0.060 0.000 2.480 185 L HA 0.096 4.435 4.340 -0.002 0.000 0.243 185 L C 1.183 178.016 176.870 -0.062 0.000 1.315 185 L CA 0.487 55.289 54.840 -0.064 0.000 1.231 185 L CB -0.375 41.638 42.059 -0.076 0.000 1.444 185 L HN 0.126 nan 8.230 nan 0.000 0.409 186 T N -4.147 110.376 114.554 -0.052 0.000 3.169 186 T HA 0.034 4.383 4.350 -0.002 0.000 0.250 186 T C 1.246 175.918 174.700 -0.048 0.000 1.111 186 T CA 0.284 62.355 62.100 -0.048 0.000 1.010 186 T CB -0.169 68.675 68.868 -0.040 0.000 0.984 186 T HN 0.347 nan 8.240 nan 0.000 0.537 187 K N 0.496 120.865 120.400 -0.052 0.000 2.373 187 K HA 0.363 4.682 4.320 -0.002 0.000 0.202 187 K C -0.070 176.491 176.600 -0.065 0.000 1.025 187 K CA -0.248 56.009 56.287 -0.051 0.000 1.115 187 K CB 0.311 32.785 32.500 -0.044 0.000 0.858 187 K HN 0.377 nan 8.250 nan 0.000 0.525 188 L N 2.924 124.101 121.223 -0.078 0.000 2.418 188 L HA -0.010 4.329 4.340 -0.002 0.000 0.274 188 L C 1.106 177.922 176.870 -0.091 0.000 1.135 188 L CA -0.096 54.684 54.840 -0.099 0.000 0.870 188 L CB 0.511 42.503 42.059 -0.112 0.000 1.154 188 L HN 0.267 nan 8.230 nan 0.000 0.462 189 D N 0.066 120.411 120.400 -0.092 0.000 2.392 189 D HA 0.009 4.648 4.640 -0.002 0.000 0.206 189 D C 0.186 176.431 176.300 -0.091 0.000 1.046 189 D CA 0.088 54.041 54.000 -0.078 0.000 0.865 189 D CB 0.559 41.328 40.800 -0.052 0.000 0.969 189 D HN 0.337 nan 8.370 nan 0.000 0.509 190 T N 0.981 115.459 114.554 -0.126 0.000 2.881 190 T HA 0.524 4.873 4.350 -0.002 0.000 0.290 190 T C -1.364 173.202 174.700 -0.223 0.000 1.000 190 T CA -0.631 61.382 62.100 -0.144 0.000 0.978 190 T CB 2.086 70.885 68.868 -0.114 0.000 0.997 190 T HN 0.064 nan 8.240 nan 0.000 0.443 191 L N 2.954 124.084 121.223 -0.156 0.000 2.528 191 L HA 0.700 5.039 4.340 -0.002 0.000 0.267 191 L C -0.770 176.108 176.870 0.013 0.000 0.961 191 L CA -0.299 54.459 54.840 -0.137 0.000 0.866 191 L CB 2.027 44.013 42.059 -0.122 0.000 1.248 191 L HN 0.602 nan 8.230 nan 0.000 0.404 192 S N 5.446 121.180 115.700 0.057 0.000 2.433 192 S HA 0.672 5.141 4.470 -0.002 0.000 0.310 192 S C 0.026 174.671 174.600 0.075 0.000 1.097 192 S CA -0.477 57.849 58.200 0.210 0.000 1.103 192 S CB 0.532 63.892 63.200 0.266 0.000 0.992 192 S HN 0.716 nan 8.310 nan 0.000 0.469 193 L N 4.314 125.572 121.223 0.057 0.000 3.267 193 L HA 0.312 4.651 4.340 -0.002 0.000 0.289 193 L C 0.573 177.424 176.870 -0.030 0.000 1.260 193 L CA -0.355 54.480 54.840 -0.008 0.000 1.034 193 L CB 0.178 42.218 42.059 -0.031 0.000 1.413 193 L HN 0.721 nan 8.230 nan 0.000 0.594 194 E N -0.358 119.835 120.200 -0.012 0.000 2.392 194 E HA -0.005 4.344 4.350 -0.002 0.000 0.264 194 E C -0.330 176.212 176.600 -0.097 0.000 1.024 194 E CA -0.288 56.075 56.400 -0.062 0.000 0.903 194 E CB 0.571 30.240 29.700 -0.052 0.000 0.963 194 E HN 0.166 nan 8.360 nan 0.000 0.432 195 D N 1.260 121.589 120.400 -0.119 0.000 2.737 195 D HA -0.155 4.484 4.640 -0.002 0.000 0.243 195 D C -0.988 175.239 176.300 -0.122 0.000 1.109 195 D CA 0.769 54.701 54.000 -0.114 0.000 0.702 195 D CB -0.876 39.864 40.800 -0.101 0.000 1.068 195 D HN 0.583 nan 8.370 nan 0.000 0.432 196 N N -0.291 118.323 118.700 -0.144 0.000 3.255 196 N HA 0.424 5.163 4.740 -0.002 0.000 0.359 196 N C -0.136 175.218 175.510 -0.259 0.000 1.463 196 N CA -0.429 52.530 53.050 -0.152 0.000 0.695 196 N CB 0.585 38.999 38.487 -0.121 0.000 1.581 196 N HN 0.129 nan 8.380 nan 0.000 0.622 197 Q N 0.712 120.350 119.800 -0.270 0.000 2.217 197 Q HA 0.445 4.784 4.340 -0.002 0.000 0.340 197 Q C -0.759 175.068 176.000 -0.288 0.000 0.893 197 Q CA -0.095 55.412 55.803 -0.493 0.000 1.142 197 Q CB 0.550 29.223 28.738 -0.108 0.000 1.288 197 Q HN 0.413 nan 8.270 nan 0.000 0.426 198 I N 0.822 121.252 120.570 -0.233 0.000 2.395 198 I HA 0.048 4.217 4.170 -0.002 0.000 0.289 198 I C 1.149 177.259 176.117 -0.013 0.000 1.023 198 I CA 0.193 61.444 61.300 -0.082 0.000 1.350 198 I CB 1.446 39.403 38.000 -0.072 0.000 1.409 198 I HN 0.244 nan 8.210 nan 0.000 0.507 199 S N 1.993 117.726 115.700 0.055 0.000 2.599 199 S HA 0.086 4.555 4.470 -0.002 0.000 0.236 199 S C 0.361 174.987 174.600 0.044 0.000 1.077 199 S CA -0.289 57.964 58.200 0.088 0.000 0.906 199 S CB 0.090 63.360 63.200 0.116 0.000 0.804 199 S HN 0.650 nan 8.310 nan 0.000 0.497 200 D N 1.971 122.384 120.400 0.022 0.000 2.347 200 D HA 0.389 5.027 4.640 -0.002 0.000 0.235 200 D C 0.222 176.514 176.300 -0.013 0.000 1.149 200 D CA -0.677 53.325 54.000 0.004 0.000 0.850 200 D CB 0.835 41.636 40.800 0.002 0.000 1.061 200 D HN 0.375 nan 8.370 nan 0.000 0.487 201 I N 1.680 122.236 120.570 -0.023 0.000 3.877 201 I HA 0.190 4.359 4.170 -0.002 0.000 0.332 201 I C 1.047 177.138 176.117 -0.043 0.000 1.525 201 I CA -0.344 60.932 61.300 -0.039 0.000 1.146 201 I CB 0.278 38.247 38.000 -0.052 0.000 1.137 201 I HN 0.134 nan 8.210 nan 0.000 0.424 202 V N 1.806 121.699 119.914 -0.035 0.000 2.515 202 V HA -0.049 4.070 4.120 -0.002 0.000 0.250 202 V C -0.023 176.049 176.094 -0.037 0.000 1.058 202 V CA 1.764 64.043 62.300 -0.035 0.000 1.064 202 V CB -1.661 30.146 31.823 -0.027 0.000 0.675 202 V HN 0.389 nan 8.190 nan 0.000 0.461 203 P HA -0.112 nan 4.420 nan 0.000 0.221 203 P C 1.517 178.790 177.300 -0.047 0.000 1.145 203 P CA 1.246 64.322 63.100 -0.040 0.000 0.795 203 P CB -0.072 31.604 31.700 -0.041 0.000 0.775 204 L N -2.064 119.129 121.223 -0.051 0.000 2.554 204 L HA 0.120 4.459 4.340 -0.002 0.000 0.226 204 L C 2.215 179.052 176.870 -0.055 0.000 1.137 204 L CA 0.352 55.158 54.840 -0.057 0.000 0.863 204 L CB -0.827 41.193 42.059 -0.065 0.000 0.985 204 L HN -0.061 nan 8.230 nan 0.000 0.451 205 A N 0.838 123.629 122.820 -0.049 0.000 2.024 205 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 205 A C 2.211 179.769 177.584 -0.043 0.000 1.164 205 A CA 1.820 53.830 52.037 -0.046 0.000 0.643 205 A CB -0.732 18.244 19.000 -0.040 0.000 0.806 205 A HN 0.443 nan 8.150 nan 0.000 0.451 206 G N -1.211 107.563 108.800 -0.042 0.000 3.088 206 G HA2 0.344 4.303 3.960 -0.002 0.000 0.217 206 G HA3 0.344 4.303 3.960 -0.002 0.000 0.217 206 G C 0.582 175.456 174.900 -0.043 0.000 1.159 206 G CA -0.248 44.828 45.100 -0.040 0.000 0.760 206 G HN 0.385 nan 8.290 nan 0.000 0.550 207 L N 2.883 124.076 121.223 -0.050 0.000 2.583 207 L HA 0.144 4.483 4.340 -0.002 0.000 0.239 207 L C 1.902 178.739 176.870 -0.055 0.000 1.347 207 L CA -0.065 54.742 54.840 -0.055 0.000 1.246 207 L CB -0.235 41.785 42.059 -0.065 0.000 1.496 207 L HN 0.191 nan 8.230 nan 0.000 0.413 208 T N -4.234 110.292 114.554 -0.047 0.000 3.118 208 T HA -0.063 4.286 4.350 -0.002 0.000 0.260 208 T C 1.501 176.176 174.700 -0.043 0.000 1.139 208 T CA 0.397 62.471 62.100 -0.043 0.000 1.085 208 T CB -0.004 68.843 68.868 -0.036 0.000 0.934 208 T HN 0.322 nan 8.240 nan 0.000 0.518 209 K N 0.323 120.697 120.400 -0.044 0.000 2.459 209 K HA 0.297 4.616 4.320 -0.002 0.000 0.193 209 K C 0.384 176.953 176.600 -0.052 0.000 1.030 209 K CA -0.122 56.139 56.287 -0.043 0.000 1.026 209 K CB -0.139 32.336 32.500 -0.041 0.000 0.809 209 K HN 0.405 nan 8.250 nan 0.000 0.504 210 L N 1.608 122.793 121.223 -0.063 0.000 2.499 210 L HA -0.095 4.244 4.340 -0.002 0.000 0.273 210 L C 1.164 177.989 176.870 -0.074 0.000 1.195 210 L CA 0.524 55.317 54.840 -0.078 0.000 0.882 210 L CB 0.641 42.645 42.059 -0.091 0.000 1.133 210 L HN 0.255 nan 8.230 nan 0.000 0.483 211 Q N 1.682 121.436 119.800 -0.077 0.000 2.391 211 Q HA 0.195 4.534 4.340 -0.002 0.000 0.243 211 Q C -0.404 175.533 176.000 -0.106 0.000 0.874 211 Q CA 0.246 56.007 55.803 -0.070 0.000 0.950 211 Q CB 0.852 29.565 28.738 -0.040 0.000 1.103 211 Q HN 0.617 nan 8.270 nan 0.000 0.544 212 N N 0.828 119.440 118.700 -0.147 0.000 2.410 212 N HA 0.356 5.095 4.740 -0.002 0.000 0.287 212 N C -1.824 173.452 175.510 -0.390 0.000 1.044 212 N CA -0.329 52.553 53.050 -0.281 0.000 0.881 212 N CB 2.578 40.961 38.487 -0.174 0.000 1.405 212 N HN -0.043 nan 8.380 nan 0.000 0.490 213 L N 3.021 123.923 121.223 -0.535 0.000 2.441 213 L HA 0.461 4.799 4.340 -0.002 0.000 0.270 213 L C -1.873 174.722 176.870 -0.458 0.000 0.973 213 L CA -0.617 53.989 54.840 -0.389 0.000 0.842 213 L CB 0.788 42.719 42.059 -0.213 0.000 1.239 213 L HN 0.384 nan 8.230 nan 0.000 0.406 214 Y N 6.090 126.378 120.300 -0.021 0.000 2.356 214 Y HA 0.530 5.079 4.550 -0.002 0.000 0.334 214 Y C 0.474 176.340 175.900 -0.056 0.000 0.958 214 Y CA -0.577 57.512 58.100 -0.019 0.000 1.196 214 Y CB 1.323 39.790 38.460 0.012 0.000 1.137 214 Y HN 0.480 nan 8.280 nan 0.000 0.485 215 L N 2.289 123.532 121.223 0.034 0.000 3.229 215 L HA 0.191 4.530 4.340 -0.002 0.000 0.286 215 L C 0.408 177.227 176.870 -0.084 0.000 1.239 215 L CA -0.257 54.566 54.840 -0.029 0.000 1.035 215 L CB 0.346 42.380 42.059 -0.042 0.000 1.408 215 L HN 0.563 nan 8.230 nan 0.000 0.593 216 S N 0.022 115.619 115.700 -0.172 0.000 2.584 216 S HA 0.203 4.672 4.470 -0.002 0.000 0.270 216 S C 0.453 174.865 174.600 -0.314 0.000 1.346 216 S CA -0.452 57.498 58.200 -0.416 0.000 1.018 216 S CB 0.551 63.104 63.200 -1.078 0.000 0.899 216 S HN 0.349 nan 8.310 nan 0.000 0.542 217 K N 0.768 120.994 120.400 -0.290 0.000 3.393 217 K HA -0.163 4.156 4.320 -0.002 0.000 0.272 217 K C -0.464 176.054 176.600 -0.137 0.000 1.004 217 K CA 0.499 56.693 56.287 -0.156 0.000 0.764 217 K CB -1.938 30.482 32.500 -0.134 0.000 1.373 217 K HN 0.672 nan 8.250 nan 0.000 0.458 218 N N -0.268 118.364 118.700 -0.113 0.000 3.201 218 N HA 0.310 5.049 4.740 -0.002 0.000 0.344 218 N C -0.139 175.319 175.510 -0.087 0.000 1.465 218 N CA -0.702 52.234 53.050 -0.190 0.000 0.731 218 N CB 0.760 39.169 38.487 -0.130 0.000 1.677 218 N HN 0.191 nan 8.380 nan 0.000 0.631 219 H N 0.402 119.486 119.070 0.023 0.000 2.524 219 H HA 0.423 4.978 4.556 -0.002 0.000 0.297 219 H C -0.207 175.165 175.328 0.073 0.000 1.115 219 H CA -0.128 55.943 56.048 0.038 0.000 1.027 219 H CB -0.211 29.562 29.762 0.019 0.000 1.591 219 H HN 0.280 nan 8.280 nan 0.000 0.543 220 I N 1.591 122.279 120.570 0.196 0.000 2.371 220 I HA 0.013 4.182 4.170 -0.002 0.000 0.290 220 I C 0.958 177.270 176.117 0.325 0.000 1.028 220 I CA 0.106 61.525 61.300 0.198 0.000 1.345 220 I CB 1.213 39.299 38.000 0.144 0.000 1.407 220 I HN 0.121 nan 8.210 nan 0.000 0.501 221 S N 1.758 117.601 115.700 0.238 0.000 2.666 221 S HA 0.169 4.638 4.470 -0.002 0.000 0.239 221 S C 0.009 174.725 174.600 0.194 0.000 1.031 221 S CA -0.456 57.895 58.200 0.251 0.000 1.015 221 S CB 0.202 63.453 63.200 0.085 0.000 0.981 221 S HN 0.650 nan 8.310 nan 0.000 0.547 222 D N 1.282 121.734 120.400 0.088 0.000 2.440 222 D HA 0.377 5.015 4.640 -0.002 0.000 0.252 222 D C 0.519 176.763 176.300 -0.093 0.000 1.180 222 D CA -0.476 53.526 54.000 0.003 0.000 0.894 222 D CB 0.979 41.783 40.800 0.008 0.000 1.111 222 D HN 0.143 nan 8.370 nan 0.000 0.544 223 L N 3.073 124.184 121.223 -0.186 0.000 2.492 223 L HA 0.137 4.475 4.340 -0.002 0.000 0.223 223 L C 2.320 179.104 176.870 -0.144 0.000 1.132 223 L CA -0.001 54.686 54.840 -0.255 0.000 0.850 223 L CB 0.024 41.840 42.059 -0.406 0.000 0.966 223 L HN 0.227 nan 8.230 nan 0.000 0.454 224 R N 0.852 121.297 120.500 -0.090 0.000 2.119 224 R HA -0.218 4.121 4.340 -0.002 0.000 0.246 224 R C 2.300 178.564 176.300 -0.060 0.000 1.146 224 R CA 1.649 57.712 56.100 -0.061 0.000 0.962 224 R CB -0.524 29.753 30.300 -0.038 0.000 0.863 224 R HN 0.359 nan 8.270 nan 0.000 0.442 225 A N 0.779 123.562 122.820 -0.062 0.000 2.172 225 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 225 A C 1.872 179.418 177.584 -0.064 0.000 1.154 225 A CA 0.820 52.824 52.037 -0.055 0.000 0.701 225 A CB -0.244 18.726 19.000 -0.050 0.000 0.789 225 A HN 0.195 nan 8.150 nan 0.000 0.465 226 L N -1.281 119.893 121.223 -0.081 0.000 2.591 226 L HA 0.089 4.428 4.340 -0.002 0.000 0.228 226 L C 2.569 179.396 176.870 -0.072 0.000 1.133 226 L CA 0.426 55.216 54.840 -0.084 0.000 0.880 226 L CB -0.352 41.642 42.059 -0.109 0.000 1.033 226 L HN 0.370 nan 8.230 nan 0.000 0.450 227 A N 0.795 123.578 122.820 -0.062 0.000 2.019 227 A HA -0.085 4.233 4.320 -0.002 0.000 0.219 227 A C 2.258 179.816 177.584 -0.043 0.000 1.164 227 A CA 1.633 53.640 52.037 -0.051 0.000 0.644 227 A CB -0.693 18.282 19.000 -0.042 0.000 0.805 227 A HN 0.433 nan 8.150 nan 0.000 0.449 228 G N -0.915 107.859 108.800 -0.043 0.000 2.880 228 G HA2 0.253 4.212 3.960 -0.002 0.000 0.209 228 G HA3 0.253 4.212 3.960 -0.002 0.000 0.209 228 G C 0.674 175.549 174.900 -0.041 0.000 1.157 228 G CA -0.175 44.902 45.100 -0.038 0.000 0.779 228 G HN 0.412 nan 8.290 nan 0.000 0.539 229 L N 1.090 122.284 121.223 -0.049 0.000 2.416 229 L HA 0.207 4.546 4.340 -0.002 0.000 0.243 229 L C 1.086 177.927 176.870 -0.049 0.000 1.373 229 L CA -0.057 54.751 54.840 -0.053 0.000 1.227 229 L CB 0.173 42.192 42.059 -0.066 0.000 1.428 229 L HN 0.121 nan 8.230 nan 0.000 0.425 230 K N 0.082 120.458 120.400 -0.040 0.000 2.458 230 K HA 0.062 4.381 4.320 -0.002 0.000 0.194 230 K C 0.814 177.395 176.600 -0.031 0.000 1.024 230 K CA -0.026 56.241 56.287 -0.033 0.000 1.108 230 K CB 0.218 32.702 32.500 -0.027 0.000 0.846 230 K HN 0.363 nan 8.250 nan 0.000 0.518 231 N N 0.740 119.418 118.700 -0.035 0.000 2.336 231 N HA 0.063 4.801 4.740 -0.002 0.000 0.189 231 N C -0.051 175.435 175.510 -0.040 0.000 1.113 231 N CA 0.149 53.179 53.050 -0.033 0.000 0.858 231 N CB 0.230 38.697 38.487 -0.033 0.000 0.970 231 N HN 0.110 nan 8.380 nan 0.000 0.471 232 L N 1.022 122.216 121.223 -0.049 0.000 2.499 232 L HA -0.004 4.334 4.340 -0.002 0.000 0.273 232 L C 0.900 177.741 176.870 -0.047 0.000 1.195 232 L CA 0.354 55.157 54.840 -0.062 0.000 0.882 232 L CB 0.639 42.654 42.059 -0.074 0.000 1.133 232 L HN 0.048 nan 8.230 nan 0.000 0.483 233 D N 1.711 122.082 120.400 -0.049 0.000 2.463 233 D HA 0.113 4.752 4.640 -0.002 0.000 0.237 233 D C -0.033 176.249 176.300 -0.031 0.000 1.013 233 D CA 0.724 54.707 54.000 -0.028 0.000 0.910 233 D CB 1.020 41.813 40.800 -0.013 0.000 1.080 233 D HN 0.197 nan 8.370 nan 0.000 0.498 234 V N 1.993 121.866 119.914 -0.069 0.000 2.540 234 V HA 0.487 4.606 4.120 -0.002 0.000 0.302 234 V C -0.865 175.122 176.094 -0.178 0.000 1.035 234 V CA -0.769 61.480 62.300 -0.085 0.000 0.873 234 V CB 2.544 34.326 31.823 -0.068 0.000 0.992 234 V HN -0.017 nan 8.190 nan 0.000 0.428 235 L N 4.292 125.451 121.223 -0.107 0.000 2.493 235 L HA 0.694 5.033 4.340 -0.002 0.000 0.265 235 L C -0.929 175.947 176.870 0.009 0.000 0.954 235 L CA 0.035 54.813 54.840 -0.103 0.000 0.844 235 L CB 2.342 44.360 42.059 -0.067 0.000 1.302 235 L HN 0.751 nan 8.230 nan 0.000 0.405 236 E N 4.276 124.496 120.200 0.033 0.000 2.275 236 E HA 0.588 4.936 4.350 -0.002 0.000 0.270 236 E C -0.725 175.926 176.600 0.084 0.000 0.882 236 E CA -0.285 56.210 56.400 0.158 0.000 0.758 236 E CB 1.896 31.769 29.700 0.288 0.000 1.195 236 E HN 0.690 nan 8.360 nan 0.000 0.419 237 L N 3.776 125.090 121.223 0.150 0.000 3.519 237 L HA 0.282 4.621 4.340 -0.002 0.000 0.323 237 L C -0.462 176.561 176.870 0.256 0.000 1.289 237 L CA -0.402 54.534 54.840 0.159 0.000 1.039 237 L CB 0.210 42.384 42.059 0.192 0.000 1.438 237 L HN 0.439 nan 8.230 nan 0.000 0.619 238 F N -1.856 118.213 119.950 0.197 0.000 2.370 238 F HA 0.574 5.100 4.527 -0.002 0.000 0.319 238 F C 1.245 177.159 175.800 0.190 0.000 1.129 238 F CA -0.765 57.369 58.000 0.224 0.000 1.109 238 F CB 0.608 39.720 39.000 0.188 0.000 1.262 238 F HN -0.036 nan 8.300 nan 0.000 0.534 239 S N 1.015 116.999 115.700 0.473 0.000 3.711 239 S HA -0.180 4.289 4.470 -0.002 0.000 0.374 239 S C -0.376 174.204 174.600 -0.033 0.000 0.969 239 S CA 0.203 58.511 58.200 0.179 0.000 1.198 239 S CB -1.468 61.928 63.200 0.327 0.000 0.903 239 S HN 0.706 nan 8.310 nan 0.000 0.493 240 Q N 1.227 120.962 119.800 -0.108 0.000 2.299 240 Q HA 0.391 4.730 4.340 -0.002 0.000 0.246 240 Q C 0.404 176.388 176.000 -0.027 0.000 0.935 240 Q CA 0.125 55.928 55.803 0.000 0.000 0.887 240 Q CB 0.572 29.409 28.738 0.164 0.000 1.223 240 Q HN 0.402 nan 8.270 nan 0.000 0.439 241 E N 1.192 121.450 120.200 0.096 0.000 2.235 241 E HA 0.200 4.549 4.350 -0.002 0.000 0.252 241 E C -1.201 175.449 176.600 0.084 0.000 0.886 241 E CA -0.314 56.129 56.400 0.071 0.000 0.767 241 E CB 1.676 31.428 29.700 0.088 0.000 1.205 241 E HN 0.555 nan 8.360 nan 0.000 0.421 242 C N 4.699 124.006 119.300 0.011 0.000 2.329 242 C HA 0.604 5.063 4.460 -0.002 0.000 0.329 242 C C -0.613 174.317 174.990 -0.100 0.000 1.275 242 C CA -0.673 58.329 59.018 -0.027 0.000 1.726 242 C CB -0.183 27.577 27.740 0.033 0.000 2.291 242 C HN 0.622 nan 8.230 nan 0.000 0.514 243 L N 7.192 128.330 121.223 -0.141 0.000 2.324 243 L HA 0.522 4.861 4.340 -0.002 0.000 0.274 243 L C -0.303 176.519 176.870 -0.081 0.000 1.012 243 L CA 0.181 54.946 54.840 -0.125 0.000 0.859 243 L CB 0.361 42.322 42.059 -0.163 0.000 1.224 243 L HN 0.720 nan 8.230 nan 0.000 0.429 244 N N 3.428 122.097 118.700 -0.051 0.000 2.453 244 N HA 0.126 4.865 4.740 -0.002 0.000 0.253 244 N C -0.355 175.141 175.510 -0.024 0.000 1.252 244 N CA 0.079 53.117 53.050 -0.019 0.000 0.917 244 N CB 0.665 39.159 38.487 0.012 0.000 1.117 244 N HN 0.441 nan 8.380 nan 0.000 0.442 245 K N 2.181 122.575 120.400 -0.011 0.000 2.350 245 K HA 0.173 4.492 4.320 -0.002 0.000 0.279 245 K C -2.085 174.510 176.600 -0.009 0.000 1.027 245 K CA -1.205 55.075 56.287 -0.012 0.000 0.969 245 K CB 0.157 32.655 32.500 -0.004 0.000 0.954 245 K HN 0.435 nan 8.250 nan 0.000 0.474 246 P HA 0.007 nan 4.420 nan 0.000 0.266 246 P C -0.291 177.007 177.300 -0.003 0.000 1.195 246 P CA 0.260 63.351 63.100 -0.014 0.000 0.768 246 P CB 0.399 32.089 31.700 -0.016 0.000 0.838 247 I N -0.937 119.633 120.570 -0.001 0.000 3.322 247 I HA 0.514 4.683 4.170 -0.002 0.000 0.313 247 I C -0.313 175.813 176.117 0.015 0.000 1.129 247 I CA -1.495 59.810 61.300 0.009 0.000 0.963 247 I CB 1.672 39.682 38.000 0.015 0.000 1.273 247 I HN 0.025 nan 8.210 nan 0.000 0.473 248 N N 1.742 120.455 118.700 0.022 0.000 2.479 248 N HA 0.049 4.787 4.740 -0.002 0.000 0.257 248 N C -0.455 175.084 175.510 0.050 0.000 1.232 248 N CA -0.005 53.068 53.050 0.038 0.000 0.920 248 N CB 0.160 38.666 38.487 0.032 0.000 1.105 248 N HN 0.602 nan 8.380 nan 0.000 0.444 249 H N 2.289 121.351 119.070 -0.014 0.000 2.878 249 H HA 0.060 4.615 4.556 -0.002 0.000 0.290 249 H C -0.563 174.765 175.328 0.000 0.000 1.065 249 H CA 0.182 56.219 56.048 -0.017 0.000 1.477 249 H CB 0.521 30.267 29.762 -0.027 0.000 1.484 249 H HN 0.356 nan 8.280 nan 0.000 0.504 250 Q N 3.037 122.593 119.800 -0.407 0.000 2.248 250 Q HA 0.174 4.513 4.340 -0.002 0.000 0.263 250 Q C 1.126 176.887 176.000 -0.399 0.000 1.007 250 Q CA -0.790 54.857 55.803 -0.260 0.000 0.877 250 Q CB 2.202 30.878 28.738 -0.104 0.000 1.315 250 Q HN 0.702 nan 8.270 nan 0.000 0.454 251 S N 1.412 117.024 115.700 -0.146 0.000 2.343 251 S HA -0.146 4.323 4.470 -0.002 0.000 0.219 251 S C 0.578 175.174 174.600 -0.007 0.000 1.033 251 S CA 1.516 59.678 58.200 -0.063 0.000 1.014 251 S CB -0.183 63.032 63.200 0.025 0.000 0.915 251 S HN 0.669 nan 8.310 nan 0.000 0.435 252 N N 1.605 120.338 118.700 0.055 0.000 2.699 252 N HA 0.477 5.216 4.740 -0.002 0.000 0.232 252 N C -1.185 174.377 175.510 0.088 0.000 1.027 252 N CA -0.372 52.757 53.050 0.131 0.000 0.920 252 N CB 0.540 39.105 38.487 0.131 0.000 1.148 252 N HN 0.113 nan 8.380 nan 0.000 0.509 253 L N 1.950 123.245 121.223 0.120 0.000 2.350 253 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 253 L C -0.790 176.229 176.870 0.249 0.000 1.099 253 L CA -0.420 54.504 54.840 0.140 0.000 0.808 253 L CB 1.210 43.336 42.059 0.111 0.000 1.149 253 L HN 0.369 nan 8.230 nan 0.000 0.442 254 V N 5.429 125.465 119.914 0.203 0.000 2.567 254 V HA 0.476 4.595 4.120 -0.002 0.000 0.298 254 V C -0.843 175.375 176.094 0.206 0.000 1.047 254 V CA -0.652 61.760 62.300 0.188 0.000 0.880 254 V CB 1.860 33.734 31.823 0.085 0.000 1.009 254 V HN 0.491 nan 8.190 nan 0.000 0.429 255 V N 7.023 127.114 119.914 0.295 0.000 2.487 255 V HA 0.527 4.646 4.120 -0.002 0.000 0.298 255 V C -2.254 173.962 176.094 0.203 0.000 1.028 255 V CA -1.866 60.599 62.300 0.276 0.000 0.860 255 V CB 2.627 34.702 31.823 0.419 0.000 0.991 255 V HN 0.699 nan 8.190 nan 0.000 0.427 256 P HA 0.117 nan 4.420 nan 0.000 0.275 256 P C -0.688 176.696 177.300 0.140 0.000 1.228 256 P CA -0.372 62.791 63.100 0.105 0.000 0.786 256 P CB 0.634 32.380 31.700 0.077 0.000 0.927 257 N N 1.429 120.196 118.700 0.111 0.000 2.420 257 N HA 0.047 4.786 4.740 -0.002 0.000 0.262 257 N C 0.820 176.395 175.510 0.108 0.000 1.144 257 N CA 0.166 53.283 53.050 0.111 0.000 0.952 257 N CB -0.011 38.526 38.487 0.085 0.000 1.081 257 N HN 0.335 nan 8.380 nan 0.000 0.480 258 T N -0.555 114.081 114.554 0.136 0.000 3.069 258 T HA 0.144 4.493 4.350 -0.002 0.000 0.252 258 T C 0.446 175.165 174.700 0.031 0.000 1.053 258 T CA -0.257 61.892 62.100 0.081 0.000 0.964 258 T CB -0.171 68.750 68.868 0.089 0.000 1.005 258 T HN 0.078 nan 8.240 nan 0.000 0.532 259 V N 2.616 122.517 119.914 -0.021 0.000 2.387 259 V HA 0.319 4.438 4.120 -0.002 0.000 0.260 259 V C 0.015 176.076 176.094 -0.054 0.000 1.054 259 V CA -0.413 61.786 62.300 -0.167 0.000 0.967 259 V CB -0.106 31.368 31.823 -0.582 0.000 1.036 259 V HN 0.379 nan 8.190 nan 0.000 0.481 260 K N 3.905 124.329 120.400 0.041 0.000 2.206 260 K HA 0.393 4.712 4.320 -0.002 0.000 0.264 260 K C 0.099 176.746 176.600 0.079 0.000 0.967 260 K CA -0.736 55.581 56.287 0.051 0.000 0.844 260 K CB 1.323 33.836 32.500 0.022 0.000 1.099 260 K HN 0.504 nan 8.250 nan 0.000 0.441 261 N N 0.472 119.213 118.700 0.070 0.000 2.294 261 N HA -0.027 4.712 4.740 -0.002 0.000 0.248 261 N C 1.096 176.586 175.510 -0.032 0.000 1.300 261 N CA 0.283 53.358 53.050 0.042 0.000 0.925 261 N CB 0.722 39.246 38.487 0.062 0.000 1.188 261 N HN 0.672 nan 8.380 nan 0.000 0.512 262 T N -2.475 112.047 114.554 -0.054 0.000 3.007 262 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 262 T C 0.693 175.370 174.700 -0.038 0.000 1.107 262 T CA 1.367 63.427 62.100 -0.067 0.000 1.118 262 T CB -0.250 68.577 68.868 -0.068 0.000 0.889 262 T HN 0.648 nan 8.240 nan 0.000 0.506 263 D N -0.038 120.351 120.400 -0.018 0.000 2.395 263 D HA 0.257 4.896 4.640 -0.002 0.000 0.213 263 D C 1.579 177.876 176.300 -0.005 0.000 1.110 263 D CA 0.371 54.365 54.000 -0.010 0.000 0.835 263 D CB -0.436 40.363 40.800 -0.003 0.000 0.965 263 D HN 0.551 nan 8.370 nan 0.000 0.505 264 G N 0.765 109.563 108.800 -0.004 0.000 2.199 264 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.254 264 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.254 264 G C 0.429 175.337 174.900 0.014 0.000 0.982 264 G CA 0.401 45.503 45.100 0.003 0.000 0.632 264 G HN 0.757 nan 8.290 nan 0.000 0.529 265 S N 0.399 116.111 115.700 0.019 0.000 2.576 265 S HA 0.667 5.136 4.470 -0.002 0.000 0.276 265 S C 0.517 175.141 174.600 0.040 0.000 1.339 265 S CA -0.702 57.516 58.200 0.029 0.000 1.039 265 S CB 1.595 64.814 63.200 0.031 0.000 0.902 265 S HN 0.619 nan 8.310 nan 0.000 0.516 266 L N 2.322 123.574 121.223 0.049 0.000 2.380 266 L HA 0.309 4.648 4.340 -0.002 0.000 0.273 266 L C -0.181 176.714 176.870 0.041 0.000 1.138 266 L CA -0.908 53.963 54.840 0.051 0.000 0.832 266 L CB 0.684 42.797 42.059 0.090 0.000 1.124 266 L HN 0.486 nan 8.230 nan 0.000 0.454 267 V N 2.069 121.983 119.914 -0.000 0.000 2.583 267 V HA 0.099 4.218 4.120 -0.002 0.000 0.287 267 V C 0.569 176.602 176.094 -0.102 0.000 1.051 267 V CA -0.366 61.927 62.300 -0.013 0.000 1.010 267 V CB 1.210 33.012 31.823 -0.035 0.000 0.988 267 V HN 0.747 nan 8.190 nan 0.000 0.478 268 T N 7.736 122.240 114.554 -0.084 0.000 2.761 268 T HA 0.265 4.614 4.350 -0.002 0.000 0.296 268 T C -2.208 172.342 174.700 -0.251 0.000 0.934 268 T CA -0.726 61.218 62.100 -0.261 0.000 1.091 268 T CB 0.845 69.664 68.868 -0.081 0.000 0.896 268 T HN 0.552 nan 8.240 nan 0.000 0.515 269 P HA 0.076 nan 4.420 nan 0.000 0.266 269 P C 0.629 177.891 177.300 -0.063 0.000 1.195 269 P CA 0.001 62.980 63.100 -0.202 0.000 0.768 269 P CB 1.122 32.533 31.700 -0.480 0.000 0.838 270 E N 2.199 122.449 120.200 0.083 0.000 2.132 270 E HA 0.077 4.426 4.350 -0.002 0.000 0.193 270 E C 0.048 176.683 176.600 0.058 0.000 0.951 270 E CA 0.549 56.993 56.400 0.074 0.000 0.843 270 E CB 0.306 30.075 29.700 0.115 0.000 0.807 270 E HN 0.424 nan 8.360 nan 0.000 0.467 271 I N 2.101 122.730 120.570 0.099 0.000 2.500 271 I HA 0.282 4.451 4.170 -0.002 0.000 0.286 271 I C -1.164 175.049 176.117 0.160 0.000 1.063 271 I CA -0.774 60.584 61.300 0.096 0.000 1.062 271 I CB 1.816 39.865 38.000 0.081 0.000 1.223 271 I HN -0.006 nan 8.210 nan 0.000 0.435 272 I N 4.939 125.590 120.570 0.136 0.000 2.392 272 I HA 0.304 4.472 4.170 -0.002 0.000 0.295 272 I C 0.686 176.952 176.117 0.249 0.000 0.985 272 I CA -0.307 61.116 61.300 0.205 0.000 1.221 272 I CB 1.774 39.791 38.000 0.029 0.000 1.366 272 I HN 0.546 nan 8.210 nan 0.000 0.467 273 S N 3.452 119.393 115.700 0.402 0.000 2.576 273 S HA 0.210 4.679 4.470 -0.002 0.000 0.276 273 S C 0.080 174.926 174.600 0.410 0.000 1.339 273 S CA -0.446 57.961 58.200 0.345 0.000 1.039 273 S CB 0.488 63.861 63.200 0.288 0.000 0.902 273 S HN 0.751 nan 8.310 nan 0.000 0.516 274 D N 0.584 121.136 120.400 0.253 0.000 2.723 274 D HA -0.194 4.444 4.640 -0.002 0.000 0.236 274 D C 0.151 176.602 176.300 0.251 0.000 1.138 274 D CA 1.552 55.693 54.000 0.235 0.000 0.676 274 D CB -1.942 38.999 40.800 0.234 0.000 1.069 274 D HN 1.019 nan 8.370 nan 0.000 0.430 275 D N -1.953 118.552 120.400 0.175 0.000 2.981 275 D HA -0.145 4.494 4.640 -0.002 0.000 0.223 275 D C 0.619 176.961 176.300 0.070 0.000 1.151 275 D CA 1.423 55.491 54.000 0.113 0.000 0.827 275 D CB -0.849 40.020 40.800 0.114 0.000 1.101 275 D HN 0.637 nan 8.370 nan 0.000 0.426 276 G N 0.331 109.141 108.800 0.018 0.000 2.432 276 G HA2 0.450 4.409 3.960 -0.002 0.000 0.257 276 G HA3 0.450 4.409 3.960 -0.002 0.000 0.257 276 G C -0.248 174.490 174.900 -0.271 0.000 1.238 276 G CA -0.357 44.545 45.100 -0.330 0.000 0.838 276 G HN 0.187 nan 8.290 nan 0.000 0.547 277 D N -0.437 119.801 120.400 -0.270 0.000 2.299 277 D HA 0.268 4.906 4.640 -0.002 0.000 0.243 277 D C -0.955 175.242 176.300 -0.172 0.000 0.982 277 D CA -0.238 53.663 54.000 -0.165 0.000 0.924 277 D CB 2.014 42.749 40.800 -0.108 0.000 1.238 277 D HN 0.272 nan 8.370 nan 0.000 0.484 278 Y N 0.994 121.147 120.300 -0.244 0.000 2.327 278 Y HA 0.234 4.782 4.550 -0.002 0.000 0.336 278 Y C -0.289 175.504 175.900 -0.178 0.000 1.035 278 Y CA -0.314 57.637 58.100 -0.248 0.000 1.165 278 Y CB 0.786 39.118 38.460 -0.214 0.000 1.181 278 Y HN 0.228 nan 8.280 nan 0.000 0.494 279 E N 5.576 125.438 120.200 -0.564 0.000 2.873 279 E HA 0.129 4.477 4.350 -0.002 0.000 0.232 279 E C -0.954 175.255 176.600 -0.651 0.000 1.123 279 E CA -0.684 55.412 56.400 -0.507 0.000 0.809 279 E CB 0.771 30.307 29.700 -0.274 0.000 1.366 279 E HN 0.517 nan 8.360 nan 0.000 0.400 280 K N 3.168 122.975 120.400 -0.987 0.000 2.513 280 K HA -0.061 4.258 4.320 -0.002 0.000 0.275 280 K C -1.311 175.098 176.600 -0.318 0.000 1.025 280 K CA -0.247 55.610 56.287 -0.717 0.000 1.125 280 K CB 0.531 32.757 32.500 -0.457 0.000 0.843 280 K HN 0.182 nan 8.250 nan 0.000 0.486 281 P HA 0.076 nan 4.420 nan 0.000 0.262 281 P C -0.999 176.263 177.300 -0.063 0.000 1.304 281 P CA 0.037 63.075 63.100 -0.103 0.000 0.859 281 P CB 0.353 32.034 31.700 -0.031 0.000 1.310 282 N N 0.054 118.658 118.700 -0.161 0.000 2.417 282 N HA 0.262 5.001 4.740 -0.002 0.000 0.300 282 N C -0.730 174.712 175.510 -0.113 0.000 1.102 282 N CA -0.624 52.375 53.050 -0.085 0.000 0.886 282 N CB 2.197 40.636 38.487 -0.080 0.000 1.203 282 N HN -0.253 nan 8.380 nan 0.000 0.496 283 V N 2.038 121.893 119.914 -0.099 0.000 2.350 283 V HA 0.291 4.410 4.120 -0.002 0.000 0.276 283 V C 0.279 176.105 176.094 -0.447 0.000 1.028 283 V CA -0.511 61.595 62.300 -0.323 0.000 0.860 283 V CB 0.726 32.210 31.823 -0.566 0.000 0.990 283 V HN 0.401 nan 8.190 nan 0.000 0.453 284 K N 4.878 124.991 120.400 -0.478 0.000 2.221 284 K HA 0.496 4.815 4.320 -0.002 0.000 0.258 284 K C -1.026 175.339 176.600 -0.391 0.000 0.944 284 K CA -0.511 55.611 56.287 -0.277 0.000 0.823 284 K CB 2.163 34.578 32.500 -0.142 0.000 1.113 284 K HN 0.569 nan 8.250 nan 0.000 0.431 285 W N 0.439 121.772 121.300 0.055 0.000 2.758 285 W HA 0.266 4.925 4.660 -0.002 0.000 0.355 285 W C 0.354 176.947 176.519 0.124 0.000 1.223 285 W CA -0.281 57.112 57.345 0.080 0.000 1.182 285 W CB 1.367 30.867 29.460 0.067 0.000 1.464 285 W HN 0.622 nan 8.180 nan 0.000 0.630 293 E N 1.372 121.520 120.200 -0.087 0.000 2.248 293 E HA 0.500 4.849 4.350 -0.002 0.000 0.267 293 E C -0.546 175.943 176.600 -0.184 0.000 0.877 293 E CA -0.788 55.542 56.400 -0.118 0.000 0.759 293 E CB 3.095 32.745 29.700 -0.084 0.000 1.182 293 E HN 0.146 nan 8.360 nan 0.000 0.418 294 V N -1.064 118.675 119.914 -0.292 0.000 3.001 294 V HA 0.903 5.022 4.120 -0.002 0.000 0.314 294 V C -0.236 175.734 176.094 -0.207 0.000 1.099 294 V CA -0.775 61.269 62.300 -0.427 0.000 0.989 294 V CB 1.711 32.793 31.823 -1.235 0.000 1.040 294 V HN 0.830 nan 8.190 nan 0.000 0.434 295 S N 1.720 117.453 115.700 0.056 0.000 2.588 295 S HA 0.930 5.399 4.470 -0.002 0.000 0.269 295 S C -1.157 173.698 174.600 0.424 0.000 1.157 295 S CA -0.680 57.605 58.200 0.142 0.000 0.824 295 S CB 1.972 65.178 63.200 0.009 0.000 1.126 295 S HN 2.168 nan 8.310 nan 0.000 0.464 296 F N -0.296 119.793 119.950 0.230 0.000 2.628 296 F HA 0.795 5.321 4.527 -0.002 0.000 0.309 296 F C -1.407 174.470 175.800 0.128 0.000 1.108 296 F CA -1.376 56.735 58.000 0.185 0.000 0.971 296 F CB 0.822 39.931 39.000 0.183 0.000 1.279 296 F HN 0.507 nan 8.300 nan 0.000 0.441 297 I N 3.700 124.418 120.570 0.247 0.000 2.499 297 I HA 0.464 4.633 4.170 -0.002 0.000 0.296 297 I C -0.270 175.999 176.117 0.253 0.000 0.992 297 I CA -0.762 60.593 61.300 0.092 0.000 1.297 297 I CB 1.233 39.260 38.000 0.045 0.000 1.410 297 I HN 0.808 nan 8.210 nan 0.000 0.507 298 F N 4.205 124.186 119.950 0.052 0.000 2.611 298 F HA 0.750 5.276 4.527 -0.002 0.000 0.324 298 F C -1.310 174.571 175.800 0.134 0.000 1.061 298 F CA -1.266 56.766 58.000 0.054 0.000 0.954 298 F CB 1.763 40.739 39.000 -0.040 0.000 1.301 298 F HN 0.354 nan 8.300 nan 0.000 0.482 299 Y N 1.728 122.132 120.300 0.172 0.000 2.282 299 Y HA 0.456 5.005 4.550 -0.002 0.000 0.317 299 Y C -1.782 174.211 175.900 0.155 0.000 1.236 299 Y CA -0.451 57.728 58.100 0.132 0.000 1.134 299 Y CB 1.340 39.858 38.460 0.097 0.000 1.267 299 Y HN 0.906 nan 8.280 nan 0.000 0.410 300 Q N 8.401 128.132 119.800 -0.113 0.000 2.296 300 Q HA 0.517 4.856 4.340 -0.002 0.000 0.254 300 Q C -3.071 172.884 176.000 -0.073 0.000 0.936 300 Q CA -2.222 53.579 55.803 -0.004 0.000 0.834 300 Q CB 2.635 31.459 28.738 0.144 0.000 1.340 300 Q HN 0.359 nan 8.270 nan 0.000 0.428 301 P HA 0.057 nan 4.420 nan 0.000 0.264 301 P C -1.028 176.294 177.300 0.035 0.000 1.183 301 P CA 0.074 63.155 63.100 -0.031 0.000 0.763 301 P CB 0.743 32.450 31.700 0.012 0.000 0.807 302 V N 3.702 123.641 119.914 0.042 0.000 2.962 302 V HA 0.553 4.672 4.120 -0.002 0.000 0.313 302 V C -0.207 175.897 176.094 0.018 0.000 1.099 302 V CA -0.247 62.080 62.300 0.044 0.000 0.971 302 V CB 2.853 34.712 31.823 0.060 0.000 1.028 302 V HN 0.432 nan 8.190 nan 0.000 0.430 303 T N 5.011 119.568 114.554 0.004 0.000 2.928 303 T HA 0.675 5.024 4.350 -0.002 0.000 0.296 303 T C -0.992 173.696 174.700 -0.020 0.000 1.000 303 T CA -0.167 61.931 62.100 -0.005 0.000 0.989 303 T CB 0.864 69.734 68.868 0.003 0.000 1.005 303 T HN 0.420 nan 8.240 nan 0.000 0.442 304 I N 2.539 123.092 120.570 -0.028 0.000 2.534 304 I HA 0.567 4.736 4.170 -0.002 0.000 0.288 304 I C 1.004 177.101 176.117 -0.033 0.000 1.077 304 I CA -0.705 60.573 61.300 -0.037 0.000 1.051 304 I CB 1.615 39.582 38.000 -0.055 0.000 1.234 304 I HN 0.885 nan 8.210 nan 0.000 0.425 305 G N 6.202 114.985 108.800 -0.028 0.000 2.591 305 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.298 305 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.298 305 G C 0.549 175.439 174.900 -0.017 0.000 1.195 305 G CA 0.427 45.512 45.100 -0.024 0.000 0.989 305 G HN 0.700 nan 8.290 nan 0.000 0.551 306 K N 1.373 121.762 120.400 -0.017 0.000 2.404 306 K HA 0.528 4.847 4.320 -0.002 0.000 0.194 306 K C 1.003 177.597 176.600 -0.009 0.000 1.023 306 K CA 0.580 56.862 56.287 -0.010 0.000 1.094 306 K CB 0.563 33.059 32.500 -0.008 0.000 0.841 306 K HN 0.748 nan 8.250 nan 0.000 0.523 307 A N 1.783 124.593 122.820 -0.016 0.000 2.303 307 A HA 0.417 4.736 4.320 -0.002 0.000 0.317 307 A C -0.542 177.038 177.584 -0.007 0.000 1.149 307 A CA -0.537 51.490 52.037 -0.015 0.000 0.822 307 A CB 0.676 19.654 19.000 -0.036 0.000 1.131 307 A HN 0.036 nan 8.150 nan 0.000 0.493 308 K N 0.132 120.536 120.400 0.007 0.000 2.267 308 K HA 0.790 5.109 4.320 -0.002 0.000 0.246 308 K C -0.732 175.886 176.600 0.031 0.000 0.954 308 K CA -0.509 55.788 56.287 0.017 0.000 0.824 308 K CB 2.438 34.951 32.500 0.022 0.000 1.167 308 K HN 0.932 nan 8.250 nan 0.000 0.431 309 A N 1.726 124.569 122.820 0.039 0.000 2.604 309 A HA 0.449 4.768 4.320 -0.002 0.000 0.295 309 A C -1.428 176.196 177.584 0.067 0.000 1.067 309 A CA -0.916 51.163 52.037 0.071 0.000 0.683 309 A CB 1.273 20.316 19.000 0.073 0.000 1.281 309 A HN 0.723 nan 8.150 nan 0.000 0.407 310 R N 1.175 121.724 120.500 0.082 0.000 2.287 310 R HA 0.287 4.626 4.340 -0.002 0.000 0.327 310 R C -1.160 175.225 176.300 0.141 0.000 1.109 310 R CA -0.295 55.790 56.100 -0.026 0.000 1.013 310 R CB 0.687 30.915 30.300 -0.122 0.000 1.126 310 R HN 0.531 nan 8.270 nan 0.000 0.503 311 F N 5.648 125.591 119.950 -0.012 0.000 2.462 311 F HA 0.131 4.657 4.527 -0.001 0.000 0.360 311 F C -0.110 175.803 175.800 0.189 0.000 1.134 311 F CA -0.490 57.588 58.000 0.129 0.000 1.148 311 F CB -0.113 38.974 39.000 0.146 0.000 1.147 311 F HN 0.430 nan 8.300 nan 0.000 0.550 312 H N 4.380 123.359 119.070 -0.152 0.000 2.974 312 H HA 0.678 5.233 4.556 -0.002 0.000 0.366 312 H C -0.857 173.987 175.328 -0.806 0.000 1.155 312 H CA -0.132 55.622 56.048 -0.490 0.000 1.186 312 H CB 1.760 31.471 29.762 -0.085 0.000 1.799 312 H HN 0.805 nan 8.280 nan 0.000 0.541 313 G N 2.657 110.160 108.800 -2.160 0.000 2.340 313 G HA2 0.287 4.246 3.960 -0.002 0.000 0.299 313 G HA3 0.287 4.246 3.960 -0.002 0.000 0.299 313 G C -1.860 172.367 174.900 -1.122 0.000 1.291 313 G CA -1.048 43.140 45.100 -1.521 0.000 0.841 313 G HN 0.726 nan 8.290 nan 0.000 0.500 314 R N -0.740 119.468 120.500 -0.487 0.000 2.670 314 R HA 0.709 5.048 4.340 -0.002 0.000 0.289 314 R C -1.487 174.705 176.300 -0.179 0.000 0.965 314 R CA -0.567 55.373 56.100 -0.268 0.000 0.899 314 R CB 2.224 32.407 30.300 -0.195 0.000 1.173 314 R HN 0.413 nan 8.270 nan 0.000 0.456 315 V N 3.516 123.206 119.914 -0.374 0.000 2.378 315 V HA 0.323 4.442 4.120 -0.002 0.000 0.288 315 V C -0.270 175.603 176.094 -0.368 0.000 1.016 315 V CA -0.545 61.498 62.300 -0.427 0.000 0.840 315 V CB 1.688 33.074 31.823 -0.729 0.000 0.994 315 V HN 0.838 nan 8.190 nan 0.000 0.431 316 T N 4.362 118.801 114.554 -0.192 0.000 2.875 316 T HA 0.467 4.816 4.350 -0.002 0.000 0.284 316 T C -0.377 174.262 174.700 -0.101 0.000 0.995 316 T CA -0.287 61.733 62.100 -0.133 0.000 1.060 316 T CB 1.394 70.199 68.868 -0.106 0.000 0.967 316 T HN 0.647 nan 8.240 nan 0.000 0.476 317 Q N 3.508 123.245 119.800 -0.106 0.000 2.464 317 Q HA 0.387 4.725 4.340 -0.002 0.000 0.256 317 Q C -2.801 173.131 176.000 -0.114 0.000 1.020 317 Q CA -2.209 53.538 55.803 -0.094 0.000 0.716 317 Q CB 1.191 29.869 28.738 -0.100 0.000 1.230 317 Q HN 0.235 nan 8.270 nan 0.000 0.494 318 P HA 0.208 nan 4.420 nan 0.000 0.272 318 P C -0.873 176.394 177.300 -0.055 0.000 1.223 318 P CA -0.086 62.974 63.100 -0.068 0.000 0.784 318 P CB 0.780 32.449 31.700 -0.051 0.000 0.923 319 L N 1.829 123.026 121.223 -0.043 0.000 2.381 319 L HA 0.475 4.814 4.340 -0.002 0.000 0.268 319 L C 0.615 177.487 176.870 0.003 0.000 0.997 319 L CA -0.876 53.959 54.840 -0.008 0.000 0.818 319 L CB 2.056 44.130 42.059 0.024 0.000 1.310 319 L HN 0.278 nan 8.230 nan 0.000 0.416 320 K N 0.000 120.414 120.400 0.023 0.000 2.780 320 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 320 K CA 0.000 56.295 56.287 0.013 0.000 0.838 320 K CB 0.000 32.508 32.500 0.013 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543