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 1el6_1_B DATA FIRST_RESID 12 DATA SEQUENCE SRLADFLGFR PKTGDIDVMN RQSVGSVTIS QLAKGFYEPN IESAINDVHN DATA SEQUENCE FSIKDVGTII TNKTGVSPEG VSQTDYWAFS GTVTDDSLPP GSPITVLVFG DATA SEQUENCE LPVSATTGMT AIEFVAKVRV ALQEAIASFT AINSYKDHPT DGSKLEVTYL DATA SEQUENCE DNQKHVLSTY STYGITISQE IISESKPGYG TWNLLGAQTV TLDNQQTPTV DATA SEQUENCE FYHFERTA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.547 174.600 -0.089 0.000 1.055 12 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 12 S CB 0.000 63.187 63.200 -0.023 0.000 0.593 13 R N 0.568 120.938 120.500 -0.216 0.000 2.943 13 R HA 0.580 4.920 4.340 -0.000 0.000 0.246 13 R C 1.247 177.385 176.300 -0.270 0.000 1.201 13 R CA -1.025 54.975 56.100 -0.166 0.000 1.056 13 R CB -0.061 30.160 30.300 -0.132 0.000 1.243 13 R HN 0.631 nan 8.270 nan 0.000 0.498 14 L N 1.153 122.296 121.223 -0.134 0.000 2.051 14 L HA -0.289 4.050 4.340 -0.000 0.000 0.214 14 L C 2.322 179.053 176.870 -0.232 0.000 1.076 14 L CA 2.108 56.883 54.840 -0.109 0.000 0.758 14 L CB -0.560 41.473 42.059 -0.043 0.000 0.890 14 L HN 0.779 nan 8.230 nan 0.000 0.433 15 A N -0.376 122.303 122.820 -0.235 0.000 1.948 15 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 15 A C 1.942 179.304 177.584 -0.369 0.000 1.177 15 A CA 2.175 54.071 52.037 -0.236 0.000 0.636 15 A CB -0.664 18.224 19.000 -0.187 0.000 0.815 15 A HN 0.481 nan 8.150 nan 0.000 0.449 16 D N -1.103 118.925 120.400 -0.620 0.000 2.221 16 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 16 D C 0.544 176.249 176.300 -0.992 0.000 0.982 16 D CA 1.168 54.666 54.000 -0.837 0.000 0.857 16 D CB -0.178 39.858 40.800 -1.274 0.000 0.934 16 D HN 0.668 nan 8.370 nan 0.000 0.475 17 F N 0.315 119.905 119.950 -0.600 0.000 2.708 17 F HA 0.299 4.825 4.527 -0.000 0.000 0.300 17 F C 0.354 175.729 175.800 -0.709 0.000 1.118 17 F CA -0.471 56.822 58.000 -1.177 0.000 1.307 17 F CB 0.471 39.031 39.000 -0.733 0.000 0.986 17 F HN -0.320 nan 8.300 nan 0.000 0.522 18 L N 0.978 122.054 121.223 -0.244 0.000 2.298 18 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 18 L C 0.778 177.737 176.870 0.148 0.000 1.013 18 L CA -0.866 53.976 54.840 0.002 0.000 0.824 18 L CB 1.393 43.450 42.059 -0.005 0.000 1.221 18 L HN 0.143 nan 8.230 nan 0.000 0.418 19 G N 2.155 111.118 108.800 0.271 0.000 2.414 19 G HA2 0.190 4.150 3.960 -0.000 0.000 0.236 19 G HA3 0.190 4.150 3.960 -0.000 0.000 0.236 19 G C -1.192 173.870 174.900 0.271 0.000 1.293 19 G CA 0.077 45.365 45.100 0.312 0.000 0.869 19 G HN 0.417 nan 8.290 nan 0.000 0.556 20 F N 2.112 122.128 119.950 0.111 0.000 2.547 20 F HA 0.538 5.064 4.527 -0.000 0.000 0.316 20 F C 0.246 176.084 175.800 0.062 0.000 1.121 20 F CA -1.448 56.593 58.000 0.068 0.000 0.911 20 F CB 1.892 40.923 39.000 0.052 0.000 1.179 20 F HN 0.454 nan 8.300 nan 0.000 0.443 21 R N 7.915 127.965 120.500 -0.750 0.000 2.220 21 R HA 0.385 4.725 4.340 -0.000 0.000 0.340 21 R C -2.485 173.403 176.300 -0.686 0.000 1.076 21 R CA -1.658 54.130 56.100 -0.521 0.000 0.920 21 R CB 0.364 30.454 30.300 -0.351 0.000 1.062 21 R HN 0.420 nan 8.270 nan 0.000 0.469 22 P HA 0.018 nan 4.420 nan 0.000 0.272 22 P C -1.130 176.156 177.300 -0.025 0.000 1.223 22 P CA -0.254 62.845 63.100 -0.003 0.000 0.784 22 P CB 0.842 32.619 31.700 0.129 0.000 0.923 23 K N 1.119 121.553 120.400 0.056 0.000 2.350 23 K HA 0.131 4.450 4.320 -0.000 0.000 0.279 23 K C -0.259 176.361 176.600 0.034 0.000 1.027 23 K CA -0.123 56.186 56.287 0.037 0.000 0.969 23 K CB 0.109 32.653 32.500 0.074 0.000 0.954 23 K HN 0.379 nan 8.250 nan 0.000 0.474 24 T N 2.527 117.090 114.554 0.015 0.000 2.853 24 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 24 T C 0.952 175.666 174.700 0.022 0.000 0.978 24 T CA 0.938 63.047 62.100 0.015 0.000 1.152 24 T CB 0.598 69.469 68.868 0.005 0.000 0.914 24 T HN 0.862 nan 8.240 nan 0.000 0.539 25 G N 3.163 111.978 108.800 0.025 0.000 2.148 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 25 G C -0.107 174.812 174.900 0.032 0.000 0.981 25 G CA 0.076 45.191 45.100 0.025 0.000 0.670 25 G HN 0.830 nan 8.290 nan 0.000 0.528 26 D N 0.500 120.928 120.400 0.047 0.000 2.312 26 D HA 0.478 5.118 4.640 -0.000 0.000 0.252 26 D C 1.427 177.766 176.300 0.065 0.000 1.150 26 D CA -0.088 53.949 54.000 0.062 0.000 0.870 26 D CB 0.148 41.005 40.800 0.095 0.000 1.153 26 D HN 0.726 nan 8.370 nan 0.000 0.457 27 I N -0.139 120.462 120.570 0.051 0.000 3.597 27 I HA 0.323 4.493 4.170 -0.000 0.000 0.323 27 I C 0.086 176.230 176.117 0.045 0.000 1.535 27 I CA -0.512 60.819 61.300 0.051 0.000 1.028 27 I CB 0.794 38.813 38.000 0.031 0.000 1.354 27 I HN 0.021 nan 8.210 nan 0.000 0.544 28 D N 1.737 122.168 120.400 0.052 0.000 2.310 28 D HA 0.007 4.647 4.640 -0.000 0.000 0.212 28 D C 0.962 177.320 176.300 0.097 0.000 0.965 28 D CA 0.987 54.973 54.000 -0.023 0.000 0.879 28 D CB 0.391 41.121 40.800 -0.116 0.000 0.921 28 D HN 0.262 nan 8.370 nan 0.000 0.510 29 V N 2.728 122.780 119.914 0.230 0.000 2.372 29 V HA 0.036 4.156 4.120 -0.000 0.000 0.261 29 V C 0.761 176.938 176.094 0.140 0.000 1.055 29 V CA -0.207 62.256 62.300 0.272 0.000 0.930 29 V CB 0.802 32.744 31.823 0.198 0.000 1.031 29 V HN 0.170 nan 8.190 nan 0.000 0.479 30 M N 4.332 124.008 119.600 0.127 0.000 2.393 30 M HA -0.225 4.255 4.480 -0.000 0.000 0.201 30 M C 0.913 177.238 176.300 0.043 0.000 0.403 30 M CA 0.548 55.890 55.300 0.069 0.000 0.471 30 M CB -1.909 30.726 32.600 0.058 0.000 1.669 30 M HN 0.984 nan 8.290 nan 0.000 0.864 31 N N -0.457 118.262 118.700 0.031 0.000 2.708 31 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 31 N C 0.961 176.486 175.510 0.025 0.000 1.123 31 N CA 1.783 54.843 53.050 0.016 0.000 0.739 31 N CB -0.680 37.812 38.487 0.008 0.000 1.113 31 N HN 0.899 nan 8.380 nan 0.000 0.561 32 R N -1.056 119.467 120.500 0.039 0.000 2.637 32 R HA 0.072 4.412 4.340 -0.000 0.000 0.262 32 R C 0.431 176.759 176.300 0.047 0.000 0.959 32 R CA -0.016 56.107 56.100 0.037 0.000 1.061 32 R CB 0.540 30.860 30.300 0.033 0.000 1.610 32 R HN 0.392 nan 8.270 nan 0.000 0.548 33 Q N 0.612 120.450 119.800 0.063 0.000 2.565 33 Q HA 0.544 4.884 4.340 -0.000 0.000 0.294 33 Q C -1.365 174.695 176.000 0.099 0.000 1.005 33 Q CA -0.978 54.868 55.803 0.072 0.000 0.771 33 Q CB 1.744 30.522 28.738 0.067 0.000 1.486 33 Q HN -0.074 nan 8.270 nan 0.000 0.422 34 S N 0.466 116.229 115.700 0.105 0.000 2.601 34 S HA 0.282 4.752 4.470 -0.000 0.000 0.271 34 S C 0.101 174.797 174.600 0.160 0.000 1.305 34 S CA -0.752 57.530 58.200 0.137 0.000 1.022 34 S CB 1.154 64.433 63.200 0.132 0.000 0.940 34 S HN 0.404 nan 8.310 nan 0.000 0.525 35 V N 2.509 122.543 119.914 0.199 0.000 2.617 35 V HA 0.338 4.457 4.120 -0.000 0.000 0.304 35 V C 1.483 177.664 176.094 0.146 0.000 1.040 35 V CA 1.731 64.113 62.300 0.136 0.000 1.149 35 V CB 0.019 31.935 31.823 0.156 0.000 0.914 35 V HN 1.282 nan 8.190 nan 0.000 0.487 36 G N 3.736 112.535 108.800 -0.003 0.000 2.194 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 36 G C 0.418 175.399 174.900 0.135 0.000 0.987 36 G CA 0.095 45.221 45.100 0.044 0.000 0.635 36 G HN 0.772 nan 8.290 nan 0.000 0.520 37 S N 0.142 115.910 115.700 0.113 0.000 2.558 37 S HA 0.325 4.795 4.470 -0.000 0.000 0.293 37 S C 0.930 175.578 174.600 0.081 0.000 1.292 37 S CA 0.287 58.548 58.200 0.101 0.000 1.063 37 S CB 1.749 64.997 63.200 0.079 0.000 0.831 37 S HN 1.215 nan 8.310 nan 0.000 0.499 38 V N 4.247 124.217 119.914 0.093 0.000 2.901 38 V HA 0.273 4.393 4.120 -0.000 0.000 0.307 38 V C 0.755 176.880 176.094 0.051 0.000 1.084 38 V CA 0.863 63.216 62.300 0.089 0.000 1.184 38 V CB 0.814 32.690 31.823 0.088 0.000 0.941 38 V HN 1.101 nan 8.190 nan 0.000 0.493 39 T N 3.336 117.911 114.554 0.034 0.000 2.910 39 T HA 0.388 4.737 4.350 -0.000 0.000 0.287 39 T C 0.833 175.533 174.700 0.000 0.000 1.050 39 T CA -0.105 62.002 62.100 0.011 0.000 1.011 39 T CB 1.230 70.093 68.868 -0.009 0.000 1.195 39 T HN 0.478 nan 8.240 nan 0.000 0.540 40 I N 1.166 121.732 120.570 -0.005 0.000 2.335 40 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 40 I C 2.464 178.573 176.117 -0.013 0.000 1.129 40 I CA 1.550 62.844 61.300 -0.011 0.000 1.402 40 I CB -0.718 37.279 38.000 -0.005 0.000 1.069 40 I HN 0.765 nan 8.210 nan 0.000 0.424 41 S N -0.101 115.592 115.700 -0.012 0.000 2.383 41 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 41 S C 1.848 176.456 174.600 0.013 0.000 1.030 41 S CA 1.561 59.754 58.200 -0.012 0.000 1.002 41 S CB -0.204 62.974 63.200 -0.036 0.000 0.829 41 S HN 0.549 nan 8.310 nan 0.000 0.467 42 Q N 0.657 120.473 119.800 0.028 0.000 2.163 42 Q HA 0.241 4.581 4.340 -0.000 0.000 0.198 42 Q C 2.125 178.149 176.000 0.040 0.000 0.954 42 Q CA 0.606 56.481 55.803 0.120 0.000 0.851 42 Q CB -0.312 28.549 28.738 0.205 0.000 0.928 42 Q HN 0.417 nan 8.270 nan 0.000 0.459 43 L N 0.095 121.257 121.223 -0.102 0.000 2.079 43 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 43 L C 2.244 179.004 176.870 -0.182 0.000 1.081 43 L CA 1.141 55.792 54.840 -0.315 0.000 0.752 43 L CB -0.702 41.233 42.059 -0.207 0.000 0.896 43 L HN 0.234 nan 8.230 nan 0.000 0.433 44 A N -0.210 122.578 122.820 -0.053 0.000 2.070 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 44 A C 1.982 179.579 177.584 0.021 0.000 1.159 44 A CA 1.485 53.519 52.037 -0.006 0.000 0.656 44 A CB -0.213 18.794 19.000 0.012 0.000 0.800 44 A HN 0.234 nan 8.150 nan 0.000 0.453 45 K N -1.565 118.867 120.400 0.055 0.000 2.358 45 K HA 0.344 4.663 4.320 -0.000 0.000 0.197 45 K C 0.878 177.484 176.600 0.010 0.000 1.025 45 K CA 0.635 56.974 56.287 0.086 0.000 1.104 45 K CB 0.308 32.981 32.500 0.289 0.000 0.855 45 K HN 0.649 nan 8.250 nan 0.000 0.531 46 G N 0.747 109.529 108.800 -0.029 0.000 2.132 46 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.228 46 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.228 46 G C -0.504 174.432 174.900 0.060 0.000 1.000 46 G CA -0.372 44.735 45.100 0.012 0.000 0.693 46 G HN 0.246 nan 8.290 nan 0.000 0.515 47 F N 0.589 120.401 119.950 -0.229 0.000 2.458 47 F HA 0.710 5.237 4.527 -0.000 0.000 0.336 47 F C 0.455 176.115 175.800 -0.233 0.000 1.114 47 F CA -1.566 56.413 58.000 -0.035 0.000 0.987 47 F CB 1.186 40.314 39.000 0.214 0.000 1.130 47 F HN 0.012 nan 8.300 nan 0.000 0.458 48 Y N 2.338 122.416 120.300 -0.369 0.000 2.660 48 Y HA 0.326 4.876 4.550 -0.000 0.000 0.254 48 Y C 0.029 175.776 175.900 -0.254 0.000 1.176 48 Y CA -0.494 57.483 58.100 -0.205 0.000 1.195 48 Y CB -0.057 38.318 38.460 -0.142 0.000 1.190 48 Y HN 0.407 nan 8.280 nan 0.000 0.535 49 E N 2.109 122.081 120.200 -0.381 0.000 2.222 49 E HA 0.317 4.667 4.350 -0.000 0.000 0.267 49 E C -2.593 174.084 176.600 0.128 0.000 0.963 49 E CA -2.491 53.816 56.400 -0.155 0.000 0.837 49 E CB 1.119 30.652 29.700 -0.277 0.000 1.183 49 E HN -0.138 nan 8.360 nan 0.000 0.403 50 P HA -0.035 nan 4.420 nan 0.000 0.268 50 P C -1.221 176.279 177.300 0.333 0.000 1.205 50 P CA 0.144 63.381 63.100 0.227 0.000 0.771 50 P CB 0.388 32.217 31.700 0.214 0.000 0.858 51 N N 0.520 119.396 118.700 0.293 0.000 2.647 51 N HA 0.343 5.083 4.740 -0.000 0.000 0.266 51 N C 0.756 176.312 175.510 0.077 0.000 1.373 51 N CA -0.952 52.250 53.050 0.253 0.000 0.807 51 N CB 0.504 39.117 38.487 0.210 0.000 1.513 51 N HN 0.074 nan 8.380 nan 0.000 0.505 52 I N -0.762 119.826 120.570 0.030 0.000 2.226 52 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 52 I C 2.243 178.249 176.117 -0.185 0.000 1.100 52 I CA 1.431 62.666 61.300 -0.107 0.000 1.374 52 I CB -0.253 37.725 38.000 -0.037 0.000 1.057 52 I HN 0.759 nan 8.210 nan 0.000 0.413 53 E N 0.976 121.077 120.200 -0.164 0.000 2.058 53 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 53 E C 2.267 178.767 176.600 -0.167 0.000 0.997 53 E CA 2.033 58.327 56.400 -0.176 0.000 0.801 53 E CB -0.243 29.330 29.700 -0.212 0.000 0.746 53 E HN 0.264 nan 8.360 nan 0.000 0.450 54 S N -0.743 114.871 115.700 -0.143 0.000 2.356 54 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 54 S C 2.062 176.537 174.600 -0.208 0.000 1.032 54 S CA 1.560 59.681 58.200 -0.132 0.000 1.005 54 S CB -0.650 62.514 63.200 -0.060 0.000 0.867 54 S HN 0.459 nan 8.310 nan 0.000 0.449 55 A N 1.473 124.103 122.820 -0.317 0.000 1.883 55 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 55 A C 2.157 179.507 177.584 -0.390 0.000 1.186 55 A CA 1.677 53.413 52.037 -0.501 0.000 0.624 55 A CB -0.850 17.461 19.000 -1.148 0.000 0.822 55 A HN 0.642 nan 8.150 nan 0.000 0.444 56 I N -0.080 120.301 120.570 -0.315 0.000 2.252 56 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 56 I C 2.061 178.074 176.117 -0.173 0.000 1.102 56 I CA 1.149 62.316 61.300 -0.222 0.000 1.385 56 I CB -0.506 37.390 38.000 -0.173 0.000 1.064 56 I HN 0.297 nan 8.210 nan 0.000 0.414 57 N N 0.890 119.493 118.700 -0.162 0.000 2.166 57 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 57 N C 1.426 176.800 175.510 -0.227 0.000 1.019 57 N CA 1.306 54.281 53.050 -0.125 0.000 0.856 57 N CB -0.389 38.021 38.487 -0.128 0.000 0.993 57 N HN 0.353 nan 8.380 nan 0.000 0.426 58 D N 0.370 120.573 120.400 -0.329 0.000 2.084 58 D HA -0.065 4.575 4.640 -0.000 0.000 0.196 58 D C 2.051 177.770 176.300 -0.968 0.000 0.985 58 D CA 0.671 54.325 54.000 -0.577 0.000 0.826 58 D CB -0.253 40.250 40.800 -0.497 0.000 0.978 58 D HN 0.002 nan 8.370 nan 0.000 0.456 59 V N 0.776 120.302 119.914 -0.647 0.000 2.490 59 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 59 V C 2.328 178.294 176.094 -0.214 0.000 1.061 59 V CA 1.627 63.651 62.300 -0.459 0.000 1.064 59 V CB -0.710 31.017 31.823 -0.160 0.000 0.670 59 V HN 0.371 nan 8.190 nan 0.000 0.461 60 H N 0.431 119.328 119.070 -0.289 0.000 2.319 60 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 60 H C 2.252 177.473 175.328 -0.179 0.000 1.092 60 H CA 1.604 57.533 56.048 -0.198 0.000 1.302 60 H CB 0.210 29.864 29.762 -0.180 0.000 1.373 60 H HN 0.358 nan 8.280 nan 0.000 0.497 61 N N 0.204 118.788 118.700 -0.192 0.000 2.453 61 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 61 N C 1.431 176.989 175.510 0.081 0.000 1.041 61 N CA 0.927 53.879 53.050 -0.163 0.000 0.900 61 N CB -0.174 38.196 38.487 -0.196 0.000 0.961 61 N HN 0.484 nan 8.380 nan 0.000 0.443 62 F N 0.339 120.285 119.950 -0.008 0.000 2.387 62 F HA -0.020 4.507 4.527 -0.001 0.000 0.294 62 F C 2.415 178.222 175.800 0.012 0.000 1.093 62 F CA 0.242 58.244 58.000 0.003 0.000 1.420 62 F CB 0.132 39.137 39.000 0.009 0.000 1.086 62 F HN 0.052 nan 8.300 nan 0.000 0.531 63 S N -0.235 115.578 115.700 0.187 0.000 2.478 63 S HA 0.098 4.568 4.470 -0.000 0.000 0.222 63 S C 0.607 175.197 174.600 -0.017 0.000 1.008 63 S CA 0.066 58.322 58.200 0.093 0.000 0.928 63 S CB -0.229 62.998 63.200 0.045 0.000 0.781 63 S HN -0.002 nan 8.310 nan 0.000 0.518 64 I N 3.416 123.944 120.570 -0.070 0.000 2.312 64 I HA 0.389 4.558 4.170 -0.000 0.000 0.291 64 I C -0.051 176.092 176.117 0.043 0.000 1.031 64 I CA -0.376 60.795 61.300 -0.215 0.000 1.293 64 I CB 0.805 38.681 38.000 -0.206 0.000 1.403 64 I HN 0.109 nan 8.210 nan 0.000 0.484 65 K N 4.574 125.122 120.400 0.246 0.000 2.144 65 K HA 0.244 4.563 4.320 -0.000 0.000 0.270 65 K C -0.315 176.395 176.600 0.183 0.000 1.005 65 K CA -0.769 55.670 56.287 0.253 0.000 0.932 65 K CB 1.106 33.829 32.500 0.371 0.000 1.021 65 K HN 0.382 nan 8.250 nan 0.000 0.462 66 D N 0.855 121.315 120.400 0.100 0.000 2.400 66 D HA -0.018 4.622 4.640 -0.000 0.000 0.238 66 D C 0.222 176.516 176.300 -0.010 0.000 1.157 66 D CA -0.120 53.903 54.000 0.039 0.000 0.889 66 D CB 0.579 41.394 40.800 0.024 0.000 1.199 66 D HN 0.016 nan 8.370 nan 0.000 0.436 67 V N 1.265 121.148 119.914 -0.053 0.000 2.788 67 V HA 0.317 4.436 4.120 -0.000 0.000 0.307 67 V C 1.657 177.695 176.094 -0.093 0.000 1.069 67 V CA 1.564 63.789 62.300 -0.124 0.000 1.173 67 V CB 0.701 32.463 31.823 -0.101 0.000 0.925 67 V HN 0.951 nan 8.190 nan 0.000 0.492 68 G N 3.430 112.155 108.800 -0.125 0.000 2.232 68 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 68 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 68 G C 0.367 175.259 174.900 -0.013 0.000 0.996 68 G CA 0.069 45.134 45.100 -0.059 0.000 0.626 68 G HN 0.778 nan 8.290 nan 0.000 0.509 69 T N 2.637 117.189 114.554 -0.003 0.000 2.900 69 T HA 0.508 4.858 4.350 -0.000 0.000 0.307 69 T C 0.478 175.311 174.700 0.222 0.000 1.065 69 T CA 0.328 62.494 62.100 0.110 0.000 1.105 69 T CB 1.199 70.178 68.868 0.185 0.000 0.979 69 T HN 0.237 nan 8.240 nan 0.000 0.544 70 I N 2.838 123.560 120.570 0.254 0.000 2.404 70 I HA 0.455 4.624 4.170 -0.000 0.000 0.293 70 I C 0.086 176.410 176.117 0.345 0.000 0.992 70 I CA -0.722 60.769 61.300 0.320 0.000 1.149 70 I CB 1.377 39.480 38.000 0.172 0.000 1.315 70 I HN 0.553 nan 8.210 nan 0.000 0.446 71 I N 4.771 125.574 120.570 0.388 0.000 2.433 71 I HA 0.336 4.505 4.170 -0.000 0.000 0.292 71 I C -0.148 176.138 176.117 0.281 0.000 1.001 71 I CA -0.276 61.134 61.300 0.184 0.000 1.119 71 I CB 2.321 40.211 38.000 -0.184 0.000 1.289 71 I HN 0.502 nan 8.210 nan 0.000 0.438 72 T N 5.293 119.981 114.554 0.224 0.000 2.856 72 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 72 T C -0.672 174.148 174.700 0.200 0.000 1.008 72 T CA -0.760 61.491 62.100 0.250 0.000 0.997 72 T CB 1.531 70.536 68.868 0.228 0.000 0.992 72 T HN 0.778 nan 8.240 nan 0.000 0.454 73 N N 0.302 119.154 118.700 0.253 0.000 2.934 73 N HA 0.404 5.144 4.740 -0.000 0.000 0.253 73 N C -0.715 174.962 175.510 0.278 0.000 1.466 73 N CA -1.085 52.096 53.050 0.219 0.000 0.858 73 N CB 1.223 39.787 38.487 0.129 0.000 1.459 73 N HN 0.319 nan 8.380 nan 0.000 0.532 74 K N -1.093 119.425 120.400 0.197 0.000 2.387 74 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 74 K C 0.422 177.158 176.600 0.227 0.000 1.030 74 K CA 0.513 56.904 56.287 0.174 0.000 1.099 74 K CB 0.459 32.950 32.500 -0.015 0.000 0.863 74 K HN 0.781 nan 8.250 nan 0.000 0.529 75 T N -3.572 111.074 114.554 0.154 0.000 3.023 75 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 75 T C 1.561 176.187 174.700 -0.123 0.000 1.050 75 T CA 0.622 62.732 62.100 0.017 0.000 1.088 75 T CB 0.379 69.237 68.868 -0.016 0.000 0.946 75 T HN 0.214 nan 8.240 nan 0.000 0.480 76 G N 0.969 109.707 108.800 -0.105 0.000 2.159 76 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.256 76 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.256 76 G C 0.038 174.967 174.900 0.049 0.000 0.977 76 G CA 0.045 45.012 45.100 -0.221 0.000 0.652 76 G HN 0.738 nan 8.290 nan 0.000 0.531 77 V N 1.302 121.185 119.914 -0.051 0.000 2.432 77 V HA 0.600 4.720 4.120 -0.000 0.000 0.275 77 V C 1.256 177.079 176.094 -0.452 0.000 1.043 77 V CA 0.267 62.471 62.300 -0.161 0.000 0.925 77 V CB 1.549 33.281 31.823 -0.152 0.000 0.985 77 V HN 0.588 nan 8.190 nan 0.000 0.466 78 S N 6.017 121.446 115.700 -0.452 0.000 2.558 78 S HA 0.137 4.607 4.470 -0.000 0.000 0.288 78 S C -1.440 172.752 174.600 -0.679 0.000 1.318 78 S CA -0.654 57.111 58.200 -0.726 0.000 1.056 78 S CB 0.861 63.900 63.200 -0.269 0.000 0.853 78 S HN 0.643 nan 8.310 nan 0.000 0.505 79 P HA 0.085 nan 4.420 nan 0.000 0.241 79 P C -0.298 176.606 177.300 -0.660 0.000 1.191 79 P CA 0.333 62.897 63.100 -0.894 0.000 0.771 79 P CB 0.072 30.869 31.700 -1.506 0.000 0.929 80 E N 0.279 120.231 120.200 -0.413 0.000 2.415 80 E HA 0.236 4.585 4.350 -0.000 0.000 0.262 80 E C 1.005 177.538 176.600 -0.111 0.000 1.038 80 E CA -0.234 56.089 56.400 -0.128 0.000 0.921 80 E CB 0.273 29.985 29.700 0.020 0.000 0.950 80 E HN 0.083 nan 8.360 nan 0.000 0.438 81 G N 0.917 109.699 108.800 -0.030 0.000 2.572 81 G HA2 0.365 4.325 3.960 -0.000 0.000 0.261 81 G HA3 0.365 4.325 3.960 -0.000 0.000 0.261 81 G C -0.683 174.216 174.900 -0.001 0.000 1.197 81 G CA -0.478 44.616 45.100 -0.010 0.000 0.870 81 G HN 0.294 nan 8.290 nan 0.000 0.548 82 V N 0.386 120.300 119.914 -0.001 0.000 2.588 82 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 82 V C 0.160 176.273 176.094 0.032 0.000 1.042 82 V CA -0.784 61.520 62.300 0.007 0.000 0.877 82 V CB 1.839 33.654 31.823 -0.014 0.000 0.996 82 V HN 0.800 nan 8.190 nan 0.000 0.425 83 S N 2.974 118.704 115.700 0.050 0.000 2.584 83 S HA 0.316 4.785 4.470 -0.000 0.000 0.273 83 S C -0.127 174.530 174.600 0.096 0.000 1.311 83 S CA -0.318 57.940 58.200 0.096 0.000 1.034 83 S CB 1.059 64.322 63.200 0.104 0.000 0.939 83 S HN 0.796 nan 8.310 nan 0.000 0.513 84 Q N 1.118 121.028 119.800 0.183 0.000 2.354 84 Q HA 0.343 4.682 4.340 -0.000 0.000 0.244 84 Q C -0.512 175.563 176.000 0.125 0.000 0.969 84 Q CA -0.237 55.676 55.803 0.184 0.000 0.885 84 Q CB 0.592 29.509 28.738 0.299 0.000 1.241 84 Q HN 0.763 nan 8.270 nan 0.000 0.461 85 T N 0.346 114.921 114.554 0.036 0.000 2.881 85 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 85 T C -1.117 173.551 174.700 -0.053 0.000 1.000 85 T CA -0.982 61.067 62.100 -0.085 0.000 0.978 85 T CB 1.584 70.376 68.868 -0.127 0.000 0.997 85 T HN 0.511 nan 8.240 nan 0.000 0.443 86 D N 0.711 121.080 120.400 -0.051 0.000 2.585 86 D HA 0.404 5.043 4.640 -0.000 0.000 0.254 86 D C -1.097 175.241 176.300 0.063 0.000 1.067 86 D CA -0.554 53.486 54.000 0.067 0.000 1.090 86 D CB 1.431 42.437 40.800 0.343 0.000 1.408 86 D HN 0.648 nan 8.370 nan 0.000 0.554 87 Y N -0.461 119.990 120.300 0.253 0.000 2.393 87 Y HA 0.313 4.863 4.550 -0.000 0.000 0.341 87 Y C -0.435 175.750 175.900 0.475 0.000 0.988 87 Y CA -1.055 57.213 58.100 0.279 0.000 1.078 87 Y CB 1.786 40.395 38.460 0.248 0.000 1.203 87 Y HN 0.132 nan 8.280 nan 0.000 0.453 88 W N 3.144 124.657 121.300 0.355 0.000 2.376 88 W HA 0.675 5.335 4.660 -0.000 0.000 0.312 88 W C -0.539 176.011 176.519 0.052 0.000 1.060 88 W CA -1.295 56.186 57.345 0.227 0.000 1.221 88 W CB 1.254 30.934 29.460 0.368 0.000 1.281 88 W HN 0.477 nan 8.180 nan 0.000 0.456 89 A N 4.183 126.976 122.820 -0.044 0.000 2.337 89 A HA 0.935 5.254 4.320 -0.000 0.000 0.329 89 A C -1.648 175.634 177.584 -0.504 0.000 1.146 89 A CA -0.422 51.553 52.037 -0.104 0.000 0.800 89 A CB 0.810 19.800 19.000 -0.018 0.000 1.220 89 A HN 0.376 nan 8.150 nan 0.000 0.472 90 F N 0.302 120.286 119.950 0.057 0.000 2.576 90 F HA 0.731 5.257 4.527 -0.000 0.000 0.313 90 F C 0.452 176.243 175.800 -0.015 0.000 1.078 90 F CA -0.325 57.688 58.000 0.020 0.000 0.921 90 F CB 2.743 41.816 39.000 0.122 0.000 1.232 90 F HN 0.467 nan 8.300 nan 0.000 0.459 91 S N 0.225 115.987 115.700 0.103 0.000 2.537 91 S HA 0.850 5.320 4.470 -0.000 0.000 0.270 91 S C -0.287 174.304 174.600 -0.015 0.000 1.142 91 S CA -0.365 57.854 58.200 0.032 0.000 0.870 91 S CB 2.011 65.205 63.200 -0.010 0.000 1.112 91 S HN 1.356 nan 8.310 nan 0.000 0.466 92 G N 1.143 109.931 108.800 -0.020 0.000 2.466 92 G HA2 0.099 4.059 3.960 -0.000 0.000 0.316 92 G HA3 0.099 4.059 3.960 -0.000 0.000 0.316 92 G C -1.024 173.844 174.900 -0.052 0.000 1.270 92 G CA -0.491 44.581 45.100 -0.046 0.000 0.982 92 G HN 0.875 nan 8.290 nan 0.000 0.506 93 T N 0.015 114.529 114.554 -0.066 0.000 2.861 93 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 93 T C 0.301 174.947 174.700 -0.091 0.000 1.003 93 T CA -0.249 61.814 62.100 -0.063 0.000 0.977 93 T CB 1.953 70.801 68.868 -0.034 0.000 0.996 93 T HN 1.102 nan 8.240 nan 0.000 0.448 94 V N 4.379 124.225 119.914 -0.113 0.000 2.458 94 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 94 V C 0.506 176.575 176.094 -0.041 0.000 1.009 94 V CA 0.513 62.741 62.300 -0.121 0.000 1.091 94 V CB -0.091 31.664 31.823 -0.114 0.000 0.960 94 V HN 1.008 nan 8.190 nan 0.000 0.476 95 T N 4.171 118.730 114.554 0.009 0.000 2.886 95 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 95 T C -0.749 174.030 174.700 0.131 0.000 1.012 95 T CA -0.486 61.639 62.100 0.042 0.000 0.982 95 T CB 1.731 70.608 68.868 0.016 0.000 1.018 95 T HN 0.730 nan 8.240 nan 0.000 0.451 96 D N 1.602 122.061 120.400 0.098 0.000 2.474 96 D HA 0.179 4.819 4.640 -0.000 0.000 0.234 96 D C -0.148 176.190 176.300 0.063 0.000 1.323 96 D CA -0.404 53.676 54.000 0.134 0.000 0.915 96 D CB 0.586 41.491 40.800 0.175 0.000 1.487 96 D HN 0.415 nan 8.370 nan 0.000 0.524 97 D N -0.124 120.302 120.400 0.044 0.000 2.311 97 D HA -0.147 4.492 4.640 -0.000 0.000 0.212 97 D C 1.832 178.145 176.300 0.023 0.000 0.972 97 D CA 1.234 55.248 54.000 0.024 0.000 0.887 97 D CB 0.280 41.089 40.800 0.015 0.000 0.915 97 D HN 0.340 nan 8.370 nan 0.000 0.497 98 S N -0.566 115.154 115.700 0.033 0.000 2.603 98 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 98 S C 0.518 175.131 174.600 0.023 0.000 0.967 98 S CA -0.125 58.092 58.200 0.027 0.000 0.920 98 S CB -0.076 63.145 63.200 0.035 0.000 0.773 98 S HN 0.134 nan 8.310 nan 0.000 0.529 99 L N 1.929 123.165 121.223 0.022 0.000 2.341 99 L HA 0.588 4.927 4.340 -0.000 0.000 0.267 99 L C -2.462 174.411 176.870 0.005 0.000 1.009 99 L CA -2.740 52.106 54.840 0.011 0.000 0.819 99 L CB 2.083 44.145 42.059 0.005 0.000 1.323 99 L HN -0.042 nan 8.230 nan 0.000 0.425 100 P HA 0.239 nan 4.420 nan 0.000 0.274 100 P C -2.701 174.596 177.300 -0.005 0.000 1.237 100 P CA -1.568 61.531 63.100 -0.002 0.000 0.793 100 P CB -0.089 31.610 31.700 -0.002 0.000 0.977 101 P HA 0.024 nan 4.420 nan 0.000 0.265 101 P C 0.987 178.282 177.300 -0.009 0.000 1.187 101 P CA 1.475 64.572 63.100 -0.006 0.000 0.766 101 P CB -0.231 31.466 31.700 -0.005 0.000 0.820 102 G N 1.457 110.250 108.800 -0.011 0.000 2.143 102 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.248 102 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.248 102 G C 0.232 175.121 174.900 -0.018 0.000 0.991 102 G CA -0.113 44.979 45.100 -0.013 0.000 0.689 102 G HN 0.558 nan 8.290 nan 0.000 0.522 103 S N 2.556 118.243 115.700 -0.022 0.000 2.528 103 S HA 0.497 4.967 4.470 -0.000 0.000 0.277 103 S C -1.585 172.990 174.600 -0.043 0.000 1.297 103 S CA -0.568 57.614 58.200 -0.028 0.000 1.052 103 S CB 1.631 64.814 63.200 -0.028 0.000 0.917 103 S HN 0.399 nan 8.310 nan 0.000 0.492 104 P HA 0.334 nan 4.420 nan 0.000 0.276 104 P C -0.631 176.625 177.300 -0.074 0.000 1.235 104 P CA -0.253 62.819 63.100 -0.047 0.000 0.772 104 P CB 0.267 31.947 31.700 -0.034 0.000 0.871 105 I N -1.363 119.146 120.570 -0.102 0.000 3.102 105 I HA 0.557 4.726 4.170 -0.000 0.000 0.310 105 I C -0.986 175.051 176.117 -0.133 0.000 1.246 105 I CA -0.964 60.235 61.300 -0.169 0.000 0.979 105 I CB 2.367 40.155 38.000 -0.353 0.000 1.267 105 I HN -0.002 nan 8.210 nan 0.000 0.451 106 T N 3.005 117.481 114.554 -0.130 0.000 2.758 106 T HA 0.592 4.941 4.350 -0.000 0.000 0.285 106 T C -0.415 174.277 174.700 -0.014 0.000 0.981 106 T CA -0.421 61.656 62.100 -0.038 0.000 0.965 106 T CB 1.511 70.381 68.868 0.003 0.000 0.927 106 T HN 0.402 nan 8.240 nan 0.000 0.448 107 V N 5.101 125.069 119.914 0.090 0.000 2.459 107 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 107 V C -0.077 176.168 176.094 0.253 0.000 1.029 107 V CA -0.945 61.488 62.300 0.222 0.000 0.874 107 V CB 1.592 33.608 31.823 0.322 0.000 0.985 107 V HN 0.755 nan 8.190 nan 0.000 0.438 108 L N 5.127 126.503 121.223 0.256 0.000 2.281 108 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 108 L C -0.459 176.568 176.870 0.261 0.000 1.074 108 L CA -0.426 54.543 54.840 0.214 0.000 0.817 108 L CB 1.413 43.566 42.059 0.156 0.000 1.168 108 L HN 0.385 nan 8.230 nan 0.000 0.434 109 V N 5.100 125.152 119.914 0.229 0.000 2.293 109 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 109 V C 0.273 176.419 176.094 0.086 0.000 1.021 109 V CA -0.359 62.031 62.300 0.150 0.000 0.815 109 V CB 0.146 32.136 31.823 0.279 0.000 1.025 109 V HN 0.742 nan 8.190 nan 0.000 0.448 110 F N 3.840 123.847 119.950 0.096 0.000 3.090 110 F HA -0.282 4.245 4.527 -0.000 0.000 0.282 110 F C 1.681 177.472 175.800 -0.015 0.000 0.923 110 F CA 0.703 58.651 58.000 -0.086 0.000 0.977 110 F CB -1.214 37.566 39.000 -0.367 0.000 0.954 110 F HN 0.806 nan 8.300 nan 0.000 0.695 111 G N -0.501 108.398 108.800 0.164 0.000 2.241 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 111 G C 0.130 175.115 174.900 0.141 0.000 0.998 111 G CA 0.028 45.202 45.100 0.122 0.000 0.621 111 G HN 0.379 nan 8.290 nan 0.000 0.519 112 L N 3.020 124.359 121.223 0.193 0.000 2.281 112 L HA 0.380 4.720 4.340 -0.000 0.000 0.285 112 L C -1.735 175.216 176.870 0.136 0.000 1.074 112 L CA -1.920 53.025 54.840 0.175 0.000 0.817 112 L CB 0.989 43.195 42.059 0.246 0.000 1.168 112 L HN 0.005 nan 8.230 nan 0.000 0.434 113 P HA 0.107 nan 4.420 nan 0.000 0.276 113 P C -0.695 176.630 177.300 0.042 0.000 1.264 113 P CA -0.109 63.035 63.100 0.073 0.000 0.769 113 P CB 1.256 32.987 31.700 0.052 0.000 0.840 114 V N 3.736 123.678 119.914 0.047 0.000 2.435 114 V HA 0.203 4.322 4.120 -0.000 0.000 0.290 114 V C 0.671 176.758 176.094 -0.012 0.000 1.030 114 V CA -0.344 61.938 62.300 -0.029 0.000 0.881 114 V CB 1.632 33.386 31.823 -0.115 0.000 0.983 114 V HN 0.441 nan 8.190 nan 0.000 0.445 115 S N 4.121 119.789 115.700 -0.053 0.000 2.400 115 S HA 0.703 5.173 4.470 -0.000 0.000 0.295 115 S C 0.287 174.868 174.600 -0.032 0.000 1.113 115 S CA -0.160 58.019 58.200 -0.036 0.000 1.064 115 S CB 0.755 63.930 63.200 -0.042 0.000 0.990 115 S HN 1.002 nan 8.310 nan 0.000 0.502 116 A N 2.977 125.805 122.820 0.014 0.000 2.414 116 A HA 0.961 5.281 4.320 -0.000 0.000 0.278 116 A C -0.048 177.540 177.584 0.006 0.000 1.228 116 A CA -0.849 51.222 52.037 0.057 0.000 0.857 116 A CB 1.170 20.320 19.000 0.249 0.000 1.389 116 A HN 0.659 nan 8.150 nan 0.000 0.452 117 T N -1.790 112.773 114.554 0.015 0.000 2.912 117 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 117 T C -0.126 174.562 174.700 -0.020 0.000 1.052 117 T CA 0.090 62.180 62.100 -0.017 0.000 0.996 117 T CB 0.798 69.659 68.868 -0.012 0.000 1.070 117 T HN 1.442 nan 8.240 nan 0.000 0.465 118 T N -0.198 114.333 114.554 -0.038 0.000 2.928 118 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 118 T C 1.544 176.235 174.700 -0.017 0.000 1.035 118 T CA 0.463 62.544 62.100 -0.032 0.000 1.145 118 T CB 0.161 69.013 68.868 -0.026 0.000 0.963 118 T HN 2.169 nan 8.240 nan 0.000 0.545 119 G N 2.644 111.435 108.800 -0.015 0.000 2.259 119 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 119 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 119 G C 0.238 175.135 174.900 -0.005 0.000 1.001 119 G CA -0.146 44.948 45.100 -0.010 0.000 0.627 119 G HN 0.829 nan 8.290 nan 0.000 0.501 120 M N 3.070 122.672 119.600 0.003 0.000 2.252 120 M HA 0.310 4.789 4.480 -0.000 0.000 0.348 120 M C 1.531 177.840 176.300 0.014 0.000 1.334 120 M CA 0.968 56.282 55.300 0.022 0.000 1.071 120 M CB 0.457 33.099 32.600 0.070 0.000 1.763 120 M HN 0.514 nan 8.290 nan 0.000 0.452 121 T N 0.327 114.893 114.554 0.020 0.000 2.754 121 T HA 0.386 4.736 4.350 -0.000 0.000 0.286 121 T C 1.211 175.938 174.700 0.045 0.000 0.997 121 T CA -0.385 61.724 62.100 0.016 0.000 0.982 121 T CB 0.951 69.827 68.868 0.014 0.000 1.027 121 T HN 0.700 nan 8.240 nan 0.000 0.529 122 A N 0.512 123.359 122.820 0.044 0.000 1.933 122 A HA 0.010 4.329 4.320 -0.000 0.000 0.218 122 A C 2.351 179.991 177.584 0.093 0.000 1.175 122 A CA 0.985 53.079 52.037 0.095 0.000 0.628 122 A CB -0.911 18.152 19.000 0.104 0.000 0.814 122 A HN 0.790 nan 8.150 nan 0.000 0.444 123 I N 0.164 120.765 120.570 0.052 0.000 2.163 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 123 I C 2.327 178.449 176.117 0.008 0.000 1.085 123 I CA 1.779 63.094 61.300 0.025 0.000 1.347 123 I CB -1.596 36.413 38.000 0.016 0.000 1.044 123 I HN 0.479 nan 8.210 nan 0.000 0.408 124 E N 0.012 120.227 120.200 0.024 0.000 2.072 124 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 124 E C 2.145 178.747 176.600 0.005 0.000 0.985 124 E CA 1.010 57.416 56.400 0.011 0.000 0.801 124 E CB -0.260 29.455 29.700 0.026 0.000 0.750 124 E HN 0.341 nan 8.360 nan 0.000 0.452 125 F N 1.122 120.999 119.950 -0.122 0.000 2.134 125 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 125 F C 2.057 177.688 175.800 -0.281 0.000 1.097 125 F CA 0.970 58.863 58.000 -0.179 0.000 1.264 125 F CB -0.257 38.635 39.000 -0.180 0.000 1.001 125 F HN -0.197 nan 8.300 nan 0.000 0.479 126 V N 0.449 120.179 119.914 -0.307 0.000 2.392 126 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 126 V C 2.720 178.607 176.094 -0.345 0.000 1.059 126 V CA 1.705 63.734 62.300 -0.451 0.000 1.051 126 V CB -1.536 30.161 31.823 -0.210 0.000 0.658 126 V HN 0.487 nan 8.190 nan 0.000 0.455 127 A N -0.356 122.329 122.820 -0.224 0.000 1.933 127 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 127 A C 2.210 179.658 177.584 -0.227 0.000 1.175 127 A CA 1.535 53.472 52.037 -0.166 0.000 0.628 127 A CB -0.314 18.626 19.000 -0.099 0.000 0.814 127 A HN 0.433 nan 8.150 nan 0.000 0.444 128 K N -0.302 119.905 120.400 -0.323 0.000 2.228 128 K HA 0.079 4.398 4.320 -0.000 0.000 0.202 128 K C 1.806 178.155 176.600 -0.419 0.000 1.051 128 K CA 0.907 56.991 56.287 -0.339 0.000 0.960 128 K CB -0.773 31.516 32.500 -0.350 0.000 0.743 128 K HN 0.365 nan 8.250 nan 0.000 0.458 129 V N 1.443 121.013 119.914 -0.573 0.000 2.515 129 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 129 V C 2.306 178.183 176.094 -0.361 0.000 1.058 129 V CA 1.365 63.383 62.300 -0.471 0.000 1.064 129 V CB -0.453 31.043 31.823 -0.545 0.000 0.675 129 V HN 0.270 nan 8.190 nan 0.000 0.461 130 R N -0.224 120.048 120.500 -0.381 0.000 2.091 130 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 130 R C 2.226 178.303 176.300 -0.372 0.000 1.136 130 R CA 1.514 57.325 56.100 -0.481 0.000 0.959 130 R CB -0.598 29.563 30.300 -0.233 0.000 0.856 130 R HN 0.414 nan 8.270 nan 0.000 0.437 131 V N 0.863 120.638 119.914 -0.231 0.000 2.427 131 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 131 V C 2.411 178.420 176.094 -0.141 0.000 1.051 131 V CA 1.883 64.093 62.300 -0.150 0.000 1.048 131 V CB -0.601 31.150 31.823 -0.119 0.000 0.666 131 V HN 0.402 nan 8.190 nan 0.000 0.456 132 A N -0.367 122.359 122.820 -0.156 0.000 1.930 132 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 132 A C 2.214 179.747 177.584 -0.085 0.000 1.175 132 A CA 1.480 53.464 52.037 -0.088 0.000 0.627 132 A CB -0.438 18.532 19.000 -0.050 0.000 0.815 132 A HN 0.489 nan 8.150 nan 0.000 0.443 133 L N -0.907 120.201 121.223 -0.192 0.000 2.056 133 L HA -0.254 4.085 4.340 -0.000 0.000 0.207 133 L C 2.898 179.688 176.870 -0.134 0.000 1.078 133 L CA 1.600 56.302 54.840 -0.230 0.000 0.749 133 L CB -0.571 41.134 42.059 -0.590 0.000 0.901 133 L HN 0.466 nan 8.230 nan 0.000 0.433 134 Q N -0.188 119.532 119.800 -0.133 0.000 2.096 134 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 134 Q C 2.103 178.075 176.000 -0.046 0.000 0.982 134 Q CA 1.843 57.639 55.803 -0.013 0.000 0.850 134 Q CB -0.118 28.624 28.738 0.006 0.000 0.901 134 Q HN 0.544 nan 8.270 nan 0.000 0.422 135 E N 0.272 120.437 120.200 -0.058 0.000 2.106 135 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 135 E C 1.988 178.553 176.600 -0.058 0.000 0.984 135 E CA 0.852 57.218 56.400 -0.056 0.000 0.806 135 E CB -0.128 29.547 29.700 -0.041 0.000 0.750 135 E HN 0.361 nan 8.360 nan 0.000 0.458 136 A N 1.391 124.194 122.820 -0.030 0.000 1.898 136 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 136 A C 2.194 179.754 177.584 -0.041 0.000 1.181 136 A CA 0.994 53.030 52.037 -0.003 0.000 0.620 136 A CB -0.574 18.458 19.000 0.054 0.000 0.819 136 A HN 0.118 nan 8.150 nan 0.000 0.442 137 I N -0.164 120.376 120.570 -0.049 0.000 2.163 137 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 137 I C 2.956 178.905 176.117 -0.280 0.000 1.085 137 I CA 1.173 62.428 61.300 -0.076 0.000 1.347 137 I CB -0.356 37.636 38.000 -0.013 0.000 1.044 137 I HN 0.363 nan 8.210 nan 0.000 0.408 138 A N 0.380 123.035 122.820 -0.275 0.000 1.972 138 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 138 A C 2.272 179.481 177.584 -0.624 0.000 1.169 138 A CA 2.021 53.809 52.037 -0.416 0.000 0.635 138 A CB -0.599 18.273 19.000 -0.213 0.000 0.810 138 A HN 0.539 nan 8.150 nan 0.000 0.446 139 S N -2.432 113.036 115.700 -0.386 0.000 2.597 139 S HA 0.311 4.780 4.470 -0.000 0.000 0.224 139 S C 0.365 174.902 174.600 -0.106 0.000 0.955 139 S CA 0.095 58.151 58.200 -0.240 0.000 0.933 139 S CB -0.974 62.187 63.200 -0.065 0.000 0.788 139 S HN 0.657 nan 8.310 nan 0.000 0.488 140 F N 0.679 120.650 119.950 0.036 0.000 3.090 140 F HA -0.183 4.343 4.527 -0.000 0.000 0.282 140 F C 0.047 175.875 175.800 0.046 0.000 0.923 140 F CA 0.594 58.618 58.000 0.039 0.000 0.977 140 F CB -2.603 36.416 39.000 0.032 0.000 0.954 140 F HN 0.184 nan 8.300 nan 0.000 0.695 141 T N 0.223 114.860 114.554 0.138 0.000 2.832 141 T HA 0.577 4.927 4.350 -0.000 0.000 0.313 141 T C 0.940 175.716 174.700 0.128 0.000 1.035 141 T CA 0.254 62.427 62.100 0.120 0.000 0.950 141 T CB 1.366 70.285 68.868 0.084 0.000 0.984 141 T HN 0.830 nan 8.240 nan 0.000 0.486 142 A N 4.002 126.903 122.820 0.135 0.000 3.310 142 A HA -0.189 4.131 4.320 -0.000 0.000 0.240 142 A C 0.572 178.296 177.584 0.232 0.000 0.530 142 A CA 1.079 53.206 52.037 0.150 0.000 1.129 142 A CB -1.855 17.213 19.000 0.114 0.000 1.333 142 A HN 0.640 nan 8.150 nan 0.000 0.674 143 I N 0.624 121.310 120.570 0.193 0.000 2.353 143 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 143 I C 1.182 177.361 176.117 0.103 0.000 0.992 143 I CA 0.342 61.730 61.300 0.147 0.000 1.268 143 I CB 1.051 39.097 38.000 0.077 0.000 1.387 143 I HN 0.528 nan 8.210 nan 0.000 0.478 144 N N 3.893 122.630 118.700 0.062 0.000 2.349 144 N HA -0.029 4.711 4.740 -0.000 0.000 0.180 144 N C 0.085 175.611 175.510 0.026 0.000 1.024 144 N CA 0.733 53.821 53.050 0.062 0.000 0.869 144 N CB 0.582 39.096 38.487 0.045 0.000 1.022 144 N HN 0.768 nan 8.380 nan 0.000 0.433 145 S N -2.148 113.538 115.700 -0.023 0.000 2.611 145 S HA 0.456 4.926 4.470 -0.000 0.000 0.268 145 S C -1.493 173.093 174.600 -0.024 0.000 1.156 145 S CA -0.886 57.298 58.200 -0.026 0.000 0.817 145 S CB 1.162 64.321 63.200 -0.068 0.000 1.122 145 S HN 0.381 nan 8.310 nan 0.000 0.466 146 Y N -0.433 119.777 120.300 -0.149 0.000 2.638 146 Y HA 0.871 5.421 4.550 -0.000 0.000 0.335 146 Y C -1.265 174.571 175.900 -0.106 0.000 1.155 146 Y CA -0.895 57.101 58.100 -0.174 0.000 1.046 146 Y CB 1.329 39.660 38.460 -0.215 0.000 1.303 146 Y HN 1.101 nan 8.280 nan 0.000 0.460 147 K N 1.322 121.646 120.400 -0.127 0.000 2.551 147 K HA 0.349 4.668 4.320 -0.000 0.000 0.269 147 K C -1.812 174.836 176.600 0.080 0.000 0.949 147 K CA -0.731 55.448 56.287 -0.180 0.000 0.849 147 K CB 1.836 34.260 32.500 -0.127 0.000 1.411 147 K HN 0.808 nan 8.250 nan 0.000 0.432 148 D N 1.322 121.759 120.400 0.062 0.000 2.357 148 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 148 D C -0.440 175.943 176.300 0.138 0.000 1.153 148 D CA 0.225 54.308 54.000 0.138 0.000 0.918 148 D CB 0.627 41.484 40.800 0.095 0.000 1.181 148 D HN 0.443 nan 8.370 nan 0.000 0.435 149 H N 1.368 120.478 119.070 0.067 0.000 2.610 149 H HA 0.126 4.682 4.556 -0.000 0.000 0.336 149 H C -1.237 174.098 175.328 0.013 0.000 1.087 149 H CA -1.315 54.746 56.048 0.021 0.000 1.405 149 H CB 1.225 30.922 29.762 -0.109 0.000 1.460 149 H HN 0.157 nan 8.280 nan 0.000 0.538 150 P HA -0.142 nan 4.420 nan 0.000 0.217 150 P C 0.597 177.985 177.300 0.146 0.000 1.150 150 P CA 1.612 64.734 63.100 0.037 0.000 0.832 150 P CB 0.362 32.035 31.700 -0.045 0.000 0.787 151 T N -5.287 109.473 114.554 0.345 0.000 3.200 151 T HA 0.231 4.581 4.350 -0.000 0.000 0.284 151 T C -0.124 174.630 174.700 0.090 0.000 1.009 151 T CA -0.407 61.812 62.100 0.199 0.000 0.907 151 T CB -0.041 68.916 68.868 0.148 0.000 1.120 151 T HN -0.122 nan 8.240 nan 0.000 0.534 152 D N 0.333 120.752 120.400 0.032 0.000 2.602 152 D HA 0.399 5.038 4.640 -0.000 0.000 0.245 152 D C 1.056 177.300 176.300 -0.093 0.000 1.325 152 D CA -0.442 53.428 54.000 -0.217 0.000 0.952 152 D CB 1.677 42.058 40.800 -0.699 0.000 1.317 152 D HN 0.167 nan 8.370 nan 0.000 0.577 153 G N 1.478 110.260 108.800 -0.030 0.000 2.679 153 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.212 153 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.212 153 G C 1.023 175.937 174.900 0.024 0.000 1.137 153 G CA 0.727 45.833 45.100 0.010 0.000 0.787 153 G HN 0.433 nan 8.290 nan 0.000 0.534 154 S N -1.113 114.595 115.700 0.014 0.000 2.582 154 S HA 0.425 4.895 4.470 -0.000 0.000 0.234 154 S C 0.403 175.121 174.600 0.197 0.000 0.961 154 S CA -0.495 57.766 58.200 0.102 0.000 0.953 154 S CB 0.384 63.635 63.200 0.086 0.000 0.800 154 S HN 0.232 nan 8.310 nan 0.000 0.471 155 K N 0.615 121.083 120.400 0.113 0.000 2.477 155 K HA 0.686 5.006 4.320 -0.000 0.000 0.255 155 K C -1.502 175.246 176.600 0.248 0.000 0.952 155 K CA -0.708 55.681 56.287 0.170 0.000 0.826 155 K CB 2.137 34.553 32.500 -0.140 0.000 1.331 155 K HN 0.123 nan 8.250 nan 0.000 0.437 156 L N 1.017 122.458 121.223 0.363 0.000 2.409 156 L HA 0.418 4.757 4.340 -0.000 0.000 0.262 156 L C -0.665 176.420 176.870 0.359 0.000 0.992 156 L CA -0.823 54.208 54.840 0.318 0.000 0.817 156 L CB 2.365 44.564 42.059 0.233 0.000 1.350 156 L HN 0.657 nan 8.230 nan 0.000 0.411 157 E N 1.761 122.141 120.200 0.300 0.000 2.197 157 E HA 0.598 4.948 4.350 -0.000 0.000 0.281 157 E C -1.696 174.868 176.600 -0.060 0.000 0.995 157 E CA -0.547 55.969 56.400 0.193 0.000 0.808 157 E CB 1.849 31.637 29.700 0.148 0.000 1.093 157 E HN 0.329 nan 8.360 nan 0.000 0.394 158 V N 3.392 123.158 119.914 -0.247 0.000 2.760 158 V HA 0.371 4.490 4.120 -0.000 0.000 0.309 158 V C -0.484 175.292 176.094 -0.529 0.000 1.077 158 V CA -0.781 61.243 62.300 -0.460 0.000 0.910 158 V CB 2.276 33.545 31.823 -0.923 0.000 1.008 158 V HN 0.744 nan 8.190 nan 0.000 0.424 159 T N 3.598 117.864 114.554 -0.481 0.000 2.841 159 T HA 0.664 5.013 4.350 -0.000 0.000 0.283 159 T C -0.871 173.557 174.700 -0.453 0.000 1.000 159 T CA -0.299 61.538 62.100 -0.438 0.000 0.977 159 T CB 1.007 69.761 68.868 -0.190 0.000 0.979 159 T HN 0.415 nan 8.240 nan 0.000 0.446 160 Y N 1.102 121.431 120.300 0.047 0.000 2.374 160 Y HA 0.390 4.939 4.550 -0.000 0.000 0.322 160 Y C 1.542 177.484 175.900 0.070 0.000 1.275 160 Y CA -1.032 57.104 58.100 0.060 0.000 1.307 160 Y CB 0.664 39.172 38.460 0.080 0.000 1.282 160 Y HN 0.479 nan 8.280 nan 0.000 0.509 161 L N 0.110 121.483 121.223 0.250 0.000 2.072 161 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 161 L C 0.356 177.320 176.870 0.158 0.000 1.079 161 L CA 0.865 55.807 54.840 0.169 0.000 0.752 161 L CB -0.442 41.711 42.059 0.157 0.000 0.906 161 L HN 0.764 nan 8.230 nan 0.000 0.436 162 D N -1.027 119.487 120.400 0.189 0.000 2.387 162 D HA 0.007 4.646 4.640 -0.000 0.000 0.251 162 D C 0.324 176.726 176.300 0.170 0.000 1.141 162 D CA -0.585 53.509 54.000 0.156 0.000 0.987 162 D CB 0.241 41.135 40.800 0.156 0.000 1.116 162 D HN 0.053 nan 8.370 nan 0.000 0.491 163 N N -0.222 118.541 118.700 0.106 0.000 2.458 163 N HA 0.030 4.769 4.740 -0.000 0.000 0.274 163 N C -0.667 174.849 175.510 0.010 0.000 1.242 163 N CA -0.411 52.684 53.050 0.076 0.000 0.904 163 N CB 0.187 38.707 38.487 0.055 0.000 1.206 163 N HN 0.509 nan 8.380 nan 0.000 0.510 164 Q N 0.580 120.363 119.800 -0.028 0.000 2.256 164 Q HA 0.253 4.593 4.340 -0.000 0.000 0.232 164 Q C -0.425 175.301 176.000 -0.456 0.000 0.965 164 Q CA -0.522 55.151 55.803 -0.216 0.000 0.908 164 Q CB 1.845 30.439 28.738 -0.241 0.000 1.209 164 Q HN 0.177 nan 8.270 nan 0.000 0.489 165 K N 1.322 121.449 120.400 -0.454 0.000 2.201 165 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 165 K C -1.198 175.026 176.600 -0.626 0.000 1.027 165 K CA -0.343 55.707 56.287 -0.395 0.000 0.909 165 K CB 0.598 32.986 32.500 -0.185 0.000 1.062 165 K HN 0.572 nan 8.250 nan 0.000 0.465 166 H N 2.715 121.735 119.070 -0.083 0.000 2.609 166 H HA 0.296 4.852 4.556 -0.000 0.000 0.344 166 H C -1.136 174.132 175.328 -0.100 0.000 1.040 166 H CA -0.733 55.228 56.048 -0.146 0.000 1.216 166 H CB 1.816 31.392 29.762 -0.309 0.000 1.529 166 H HN 0.206 nan 8.280 nan 0.000 0.519 167 V N 5.808 125.721 119.914 -0.003 0.000 2.349 167 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 167 V C 0.151 176.217 176.094 -0.046 0.000 1.014 167 V CA -0.525 61.766 62.300 -0.014 0.000 0.826 167 V CB 1.244 33.059 31.823 -0.012 0.000 1.009 167 V HN 0.500 nan 8.190 nan 0.000 0.431 168 L N 3.175 124.342 121.223 -0.093 0.000 2.307 168 L HA 0.514 4.854 4.340 -0.000 0.000 0.282 168 L C 0.632 177.518 176.870 0.028 0.000 1.051 168 L CA -0.147 54.612 54.840 -0.135 0.000 0.804 168 L CB 1.632 43.372 42.059 -0.532 0.000 1.197 168 L HN 0.493 nan 8.230 nan 0.000 0.431 169 S N 0.982 116.733 115.700 0.084 0.000 2.548 169 S HA 0.181 4.651 4.470 -0.000 0.000 0.277 169 S C 0.183 174.941 174.600 0.263 0.000 1.315 169 S CA -0.539 57.736 58.200 0.125 0.000 1.050 169 S CB 0.925 64.167 63.200 0.071 0.000 0.918 169 S HN 0.559 nan 8.310 nan 0.000 0.497 170 T N 3.930 118.595 114.554 0.185 0.000 2.919 170 T HA 0.414 4.764 4.350 -0.000 0.000 0.302 170 T C -0.377 174.450 174.700 0.211 0.000 1.031 170 T CA 0.133 62.326 62.100 0.154 0.000 1.127 170 T CB -0.132 68.764 68.868 0.048 0.000 0.952 170 T HN 0.636 nan 8.240 nan 0.000 0.540 171 Y N -1.177 119.081 120.300 -0.071 0.000 2.725 171 Y HA 0.716 5.266 4.550 -0.000 0.000 0.333 171 Y C -0.991 174.847 175.900 -0.104 0.000 1.242 171 Y CA -1.302 56.751 58.100 -0.077 0.000 1.059 171 Y CB 0.948 39.367 38.460 -0.069 0.000 1.306 171 Y HN 0.448 nan 8.280 nan 0.000 0.454 172 S N 0.847 116.502 115.700 -0.074 0.000 2.521 172 S HA 0.702 5.172 4.470 -0.000 0.000 0.295 172 S C -1.186 173.375 174.600 -0.065 0.000 1.098 172 S CA -0.680 57.417 58.200 -0.171 0.000 0.999 172 S CB 1.736 64.873 63.200 -0.106 0.000 1.034 172 S HN 0.802 nan 8.310 nan 0.000 0.483 173 T N 1.701 116.183 114.554 -0.121 0.000 3.032 173 T HA 0.468 4.818 4.350 -0.000 0.000 0.312 173 T C -1.222 173.453 174.700 -0.042 0.000 1.078 173 T CA -0.333 61.726 62.100 -0.067 0.000 1.028 173 T CB 0.085 69.020 68.868 0.112 0.000 1.091 173 T HN 0.656 nan 8.240 nan 0.000 0.457 174 Y N 2.924 123.183 120.300 -0.068 0.000 3.225 174 Y HA -0.252 4.298 4.550 -0.000 0.000 0.211 174 Y C 1.575 177.393 175.900 -0.136 0.000 1.223 174 Y CA 1.432 59.478 58.100 -0.090 0.000 1.284 174 Y CB -1.531 36.876 38.460 -0.088 0.000 1.367 174 Y HN 1.399 nan 8.280 nan 0.000 0.566 175 G N -1.204 107.572 108.800 -0.039 0.000 2.205 175 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.261 175 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.261 175 G C 0.031 174.858 174.900 -0.123 0.000 0.980 175 G CA 0.107 45.165 45.100 -0.070 0.000 0.632 175 G HN 0.353 nan 8.290 nan 0.000 0.533 176 I N 2.080 122.540 120.570 -0.183 0.000 2.336 176 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 176 I C 0.445 176.419 176.117 -0.239 0.000 0.991 176 I CA -0.230 60.927 61.300 -0.238 0.000 1.227 176 I CB 1.080 38.810 38.000 -0.451 0.000 1.366 176 I HN -0.040 nan 8.210 nan 0.000 0.466 177 T N 7.659 122.095 114.554 -0.196 0.000 2.743 177 T HA 0.576 4.925 4.350 -0.000 0.000 0.293 177 T C 0.255 174.750 174.700 -0.342 0.000 0.945 177 T CA -0.176 61.771 62.100 -0.254 0.000 1.030 177 T CB 0.697 69.470 68.868 -0.159 0.000 0.912 177 T HN 0.259 nan 8.240 nan 0.000 0.483 178 I N 3.497 123.712 120.570 -0.591 0.000 2.406 178 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 178 I C 0.323 176.116 176.117 -0.541 0.000 0.999 178 I CA -0.543 60.285 61.300 -0.786 0.000 1.124 178 I CB 1.646 38.945 38.000 -1.168 0.000 1.289 178 I HN 0.663 nan 8.210 nan 0.000 0.441 179 S N 4.935 120.407 115.700 -0.379 0.000 2.627 179 S HA 0.556 5.026 4.470 -0.000 0.000 0.283 179 S C -1.080 173.575 174.600 0.092 0.000 1.127 179 S CA -0.856 57.309 58.200 -0.059 0.000 0.863 179 S CB 2.311 65.482 63.200 -0.048 0.000 1.121 179 S HN 0.658 nan 8.310 nan 0.000 0.479 180 Q N 0.065 119.967 119.800 0.170 0.000 2.342 180 Q HA 0.492 4.832 4.340 -0.000 0.000 0.267 180 Q C -1.547 174.561 176.000 0.180 0.000 1.038 180 Q CA -0.387 55.531 55.803 0.191 0.000 0.832 180 Q CB 1.569 30.350 28.738 0.070 0.000 1.323 180 Q HN 0.804 nan 8.270 nan 0.000 0.448 181 E N 4.048 124.397 120.200 0.248 0.000 2.235 181 E HA 0.336 4.686 4.350 -0.000 0.000 0.252 181 E C -0.864 175.845 176.600 0.182 0.000 0.886 181 E CA -0.317 56.214 56.400 0.218 0.000 0.767 181 E CB 1.609 31.490 29.700 0.301 0.000 1.205 181 E HN 0.578 nan 8.360 nan 0.000 0.421 182 I N 4.716 125.360 120.570 0.122 0.000 2.517 182 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 182 I C 0.908 177.038 176.117 0.022 0.000 1.106 182 I CA -0.053 61.296 61.300 0.082 0.000 1.402 182 I CB 0.439 38.483 38.000 0.074 0.000 1.399 182 I HN 0.622 nan 8.210 nan 0.000 0.535 183 I N 3.919 124.456 120.570 -0.054 0.000 2.556 183 I HA -0.007 4.162 4.170 -0.000 0.000 0.251 183 I C 1.056 177.131 176.117 -0.070 0.000 1.105 183 I CA 1.151 62.376 61.300 -0.124 0.000 1.436 183 I CB -0.415 37.390 38.000 -0.325 0.000 1.139 183 I HN 0.621 nan 8.210 nan 0.000 0.438 184 S N 0.748 116.417 115.700 -0.053 0.000 2.571 184 S HA 0.451 4.921 4.470 -0.000 0.000 0.284 184 S C -0.474 174.126 174.600 -0.001 0.000 1.128 184 S CA -0.854 57.328 58.200 -0.031 0.000 0.970 184 S CB 2.670 65.843 63.200 -0.045 0.000 1.039 184 S HN 0.018 nan 8.310 nan 0.000 0.485 185 E N 2.163 122.363 120.200 -0.000 0.000 2.390 185 E HA 0.290 4.640 4.350 -0.000 0.000 0.261 185 E C 0.661 177.266 176.600 0.008 0.000 1.076 185 E CA -0.017 56.387 56.400 0.007 0.000 0.905 185 E CB 1.202 30.898 29.700 -0.006 0.000 0.984 185 E HN 0.837 nan 8.360 nan 0.000 0.427 186 S N 1.574 117.282 115.700 0.013 0.000 2.624 186 S HA 0.367 4.837 4.470 -0.000 0.000 0.263 186 S C 0.059 174.652 174.600 -0.012 0.000 1.287 186 S CA -0.575 57.632 58.200 0.013 0.000 0.990 186 S CB 1.428 64.635 63.200 0.011 0.000 0.950 186 S HN 0.435 nan 8.310 nan 0.000 0.561 187 K N 0.506 120.896 120.400 -0.015 0.000 2.468 187 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 187 K C -3.153 173.428 176.600 -0.030 0.000 0.932 187 K CA -2.231 54.036 56.287 -0.034 0.000 0.794 187 K CB 1.705 34.175 32.500 -0.050 0.000 1.241 187 K HN 0.351 nan 8.250 nan 0.000 0.428 188 P HA 0.242 nan 4.420 nan 0.000 0.271 188 P C -0.640 176.642 177.300 -0.030 0.000 1.233 188 P CA 0.188 63.277 63.100 -0.018 0.000 0.789 188 P CB 0.705 32.392 31.700 -0.021 0.000 0.951 189 G N -0.082 108.735 108.800 0.028 0.000 2.351 189 G HA2 0.422 4.381 3.960 -0.000 0.000 0.353 189 G HA3 0.422 4.381 3.960 -0.000 0.000 0.353 189 G C -2.136 172.864 174.900 0.166 0.000 1.358 189 G CA -0.663 44.432 45.100 -0.007 0.000 0.995 189 G HN 0.615 nan 8.290 nan 0.000 0.611 190 Y N -2.340 118.030 120.300 0.117 0.000 2.713 190 Y HA 0.781 5.331 4.550 -0.000 0.000 0.335 190 Y C 0.835 176.934 175.900 0.333 0.000 1.222 190 Y CA -0.148 58.058 58.100 0.176 0.000 1.061 190 Y CB 0.684 39.235 38.460 0.152 0.000 1.314 190 Y HN 2.676 nan 8.280 nan 0.000 0.453 191 G N 0.597 109.630 108.800 0.389 0.000 2.692 191 G HA2 0.050 4.009 3.960 -0.000 0.000 0.248 191 G HA3 0.050 4.009 3.960 -0.000 0.000 0.248 191 G C -0.772 174.207 174.900 0.131 0.000 1.340 191 G CA -0.125 45.105 45.100 0.217 0.000 0.896 191 G HN 1.145 nan 8.290 nan 0.000 0.570 192 T N 0.577 115.091 114.554 -0.066 0.000 2.792 192 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 192 T C -0.933 173.646 174.700 -0.202 0.000 0.990 192 T CA -0.019 62.072 62.100 -0.016 0.000 0.960 192 T CB 1.167 70.019 68.868 -0.027 0.000 0.939 192 T HN 0.565 nan 8.240 nan 0.000 0.439 193 W N 2.122 123.427 121.300 0.009 0.000 2.736 193 W HA 0.521 5.180 4.660 -0.001 0.000 0.335 193 W C 0.206 176.819 176.519 0.157 0.000 1.059 193 W CA -0.820 56.568 57.345 0.072 0.000 1.226 193 W CB 1.103 30.582 29.460 0.032 0.000 1.416 193 W HN 0.514 nan 8.180 nan 0.000 0.505 194 N N 2.671 121.593 118.700 0.370 0.000 2.372 194 N HA 0.340 5.080 4.740 -0.000 0.000 0.285 194 N C -1.415 174.234 175.510 0.231 0.000 1.008 194 N CA -0.747 52.458 53.050 0.258 0.000 0.880 194 N CB 1.198 39.756 38.487 0.119 0.000 1.239 194 N HN 0.548 nan 8.380 nan 0.000 0.484 195 L N 5.614 126.898 121.223 0.101 0.000 2.565 195 L HA 0.136 4.476 4.340 -0.000 0.000 0.275 195 L C 0.787 177.565 176.870 -0.153 0.000 1.137 195 L CA 0.306 54.945 54.840 -0.334 0.000 0.915 195 L CB 0.092 41.953 42.059 -0.331 0.000 1.232 195 L HN 0.700 nan 8.230 nan 0.000 0.473 196 L N 4.953 126.104 121.223 -0.119 0.000 2.093 196 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 196 L C 1.334 178.194 176.870 -0.016 0.000 1.085 196 L CA 0.916 55.743 54.840 -0.020 0.000 0.755 196 L CB -0.716 41.363 42.059 0.033 0.000 0.904 196 L HN 0.939 nan 8.230 nan 0.000 0.435 197 G N -1.633 107.146 108.800 -0.035 0.000 2.339 197 G HA2 0.391 4.351 3.960 -0.000 0.000 0.275 197 G HA3 0.391 4.351 3.960 -0.000 0.000 0.275 197 G C -1.949 172.979 174.900 0.047 0.000 1.323 197 G CA -0.269 44.841 45.100 0.017 0.000 0.927 197 G HN 0.217 nan 8.290 nan 0.000 0.486 198 A N -0.795 122.046 122.820 0.035 0.000 2.354 198 A HA 0.910 5.229 4.320 -0.000 0.000 0.321 198 A C -0.276 177.284 177.584 -0.040 0.000 1.125 198 A CA -0.036 51.937 52.037 -0.106 0.000 0.799 198 A CB 1.936 20.834 19.000 -0.169 0.000 1.293 198 A HN 1.114 nan 8.150 nan 0.000 0.452 199 Q N 0.877 120.633 119.800 -0.074 0.000 2.294 199 Q HA 0.424 4.763 4.340 -0.000 0.000 0.264 199 Q C -1.407 174.624 176.000 0.051 0.000 0.992 199 Q CA -0.328 55.512 55.803 0.062 0.000 0.747 199 Q CB 1.547 30.430 28.738 0.242 0.000 1.262 199 Q HN 0.664 nan 8.270 nan 0.000 0.452 200 T N 2.892 117.457 114.554 0.019 0.000 2.780 200 T HA 0.463 4.813 4.350 -0.000 0.000 0.294 200 T C -0.627 174.120 174.700 0.078 0.000 0.949 200 T CA -0.203 61.903 62.100 0.010 0.000 1.074 200 T CB 0.936 69.791 68.868 -0.021 0.000 0.910 200 T HN 0.369 nan 8.240 nan 0.000 0.501 201 V N 3.343 123.336 119.914 0.132 0.000 2.760 201 V HA 0.394 4.513 4.120 -0.000 0.000 0.309 201 V C 0.013 176.182 176.094 0.124 0.000 1.077 201 V CA -0.945 61.447 62.300 0.153 0.000 0.910 201 V CB 2.511 34.477 31.823 0.239 0.000 1.008 201 V HN 0.898 nan 8.190 nan 0.000 0.424 202 T N 6.064 120.664 114.554 0.076 0.000 2.781 202 T HA 0.521 4.870 4.350 -0.000 0.000 0.305 202 T C 0.080 174.818 174.700 0.064 0.000 1.001 202 T CA -0.210 61.922 62.100 0.055 0.000 0.950 202 T CB 0.169 69.055 68.868 0.030 0.000 0.955 202 T HN 0.356 nan 8.240 nan 0.000 0.471 203 L N 2.725 123.997 121.223 0.081 0.000 2.483 203 L HA 0.115 4.455 4.340 -0.000 0.000 0.275 203 L C 0.744 177.640 176.870 0.042 0.000 1.220 203 L CA -0.626 54.258 54.840 0.072 0.000 0.833 203 L CB 0.205 42.319 42.059 0.091 0.000 1.102 203 L HN 0.534 nan 8.230 nan 0.000 0.490 204 D N 2.671 123.090 120.400 0.032 0.000 2.601 204 D HA -0.126 4.514 4.640 -0.000 0.000 0.229 204 D C 0.832 177.143 176.300 0.019 0.000 1.140 204 D CA 0.628 54.641 54.000 0.021 0.000 0.862 204 D CB 0.013 40.822 40.800 0.016 0.000 1.192 204 D HN 0.577 nan 8.370 nan 0.000 0.480 205 N N 0.408 119.117 118.700 0.014 0.000 2.678 205 N HA -0.267 4.473 4.740 -0.000 0.000 0.250 205 N C -0.177 175.340 175.510 0.012 0.000 1.136 205 N CA 0.998 54.055 53.050 0.012 0.000 0.757 205 N CB -0.867 37.626 38.487 0.010 0.000 1.135 205 N HN 0.624 nan 8.380 nan 0.000 0.565 206 Q N -0.703 119.106 119.800 0.016 0.000 2.297 206 Q HA 0.408 4.748 4.340 -0.000 0.000 0.269 206 Q C 0.527 176.534 176.000 0.012 0.000 1.051 206 Q CA -0.551 55.261 55.803 0.015 0.000 0.869 206 Q CB 1.072 29.822 28.738 0.020 0.000 1.346 206 Q HN -0.040 nan 8.270 nan 0.000 0.457 207 Q N -0.706 119.099 119.800 0.008 0.000 2.322 207 Q HA 0.163 4.503 4.340 -0.000 0.000 0.250 207 Q C -0.426 175.575 176.000 0.002 0.000 0.853 207 Q CA 0.522 56.328 55.803 0.005 0.000 0.951 207 Q CB 1.245 29.985 28.738 0.003 0.000 1.114 207 Q HN 0.478 nan 8.270 nan 0.000 0.523 208 T N 3.279 117.833 114.554 -0.000 0.000 2.749 208 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 208 T C -2.448 172.246 174.700 -0.011 0.000 0.936 208 T CA -1.146 60.949 62.100 -0.008 0.000 1.060 208 T CB 1.074 69.934 68.868 -0.013 0.000 0.904 208 T HN -0.073 nan 8.240 nan 0.000 0.500 209 P HA 0.380 nan 4.420 nan 0.000 0.274 209 P C -0.590 176.667 177.300 -0.071 0.000 1.231 209 P CA -0.442 62.644 63.100 -0.025 0.000 0.790 209 P CB 0.656 32.342 31.700 -0.024 0.000 0.951 210 T N 0.987 115.480 114.554 -0.103 0.000 2.861 210 T HA 0.383 4.732 4.350 -0.000 0.000 0.287 210 T C -0.596 173.847 174.700 -0.429 0.000 1.003 210 T CA -0.457 61.465 62.100 -0.296 0.000 0.977 210 T CB 0.997 69.627 68.868 -0.397 0.000 0.996 210 T HN -0.027 nan 8.240 nan 0.000 0.448 211 V N 4.246 123.852 119.914 -0.513 0.000 2.370 211 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 211 V C -0.743 174.847 176.094 -0.839 0.000 1.029 211 V CA -0.652 61.327 62.300 -0.535 0.000 0.870 211 V CB 0.096 31.676 31.823 -0.405 0.000 0.984 211 V HN 0.744 nan 8.190 nan 0.000 0.451 212 F N 3.840 123.485 119.950 -0.509 0.000 2.450 212 F HA 0.627 5.154 4.527 -0.000 0.000 0.332 212 F C -0.292 174.981 175.800 -0.878 0.000 1.093 212 F CA -0.696 56.974 58.000 -0.550 0.000 1.003 212 F CB 1.488 40.256 39.000 -0.387 0.000 1.151 212 F HN 0.352 nan 8.300 nan 0.000 0.474 213 Y N 1.867 122.075 120.300 -0.154 0.000 2.328 213 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 213 Y C -0.154 175.567 175.900 -0.299 0.000 0.966 213 Y CA -0.870 57.091 58.100 -0.233 0.000 1.136 213 Y CB 0.867 39.281 38.460 -0.077 0.000 1.170 213 Y HN 0.423 nan 8.280 nan 0.000 0.470 214 H N 4.344 123.421 119.070 0.012 0.000 2.488 214 H HA 0.320 4.876 4.556 -0.000 0.000 0.322 214 H C -1.208 174.045 175.328 -0.125 0.000 1.078 214 H CA -0.839 55.227 56.048 0.029 0.000 1.260 214 H CB 0.891 30.670 29.762 0.029 0.000 1.425 214 H HN 0.527 nan 8.280 nan 0.000 0.471 215 F N 1.126 121.246 119.950 0.283 0.000 2.469 215 F HA 0.232 4.759 4.527 -0.000 0.000 0.332 215 F C 0.718 176.776 175.800 0.430 0.000 1.103 215 F CA -0.725 57.459 58.000 0.306 0.000 0.979 215 F CB 1.918 41.063 39.000 0.242 0.000 1.137 215 F HN 0.466 nan 8.300 nan 0.000 0.463 216 E N 3.152 123.655 120.200 0.506 0.000 2.187 216 E HA 0.317 4.667 4.350 -0.000 0.000 0.268 216 E C -0.744 175.875 176.600 0.032 0.000 0.896 216 E CA -0.994 55.577 56.400 0.285 0.000 0.766 216 E CB 1.296 31.066 29.700 0.117 0.000 1.142 216 E HN 0.616 nan 8.360 nan 0.000 0.408 217 R N 2.739 122.923 120.500 -0.528 0.000 2.296 217 R HA 0.068 4.407 4.340 -0.000 0.000 0.323 217 R C 0.582 176.588 176.300 -0.490 0.000 1.067 217 R CA 0.662 56.067 56.100 -1.159 0.000 0.946 217 R CB 0.412 29.790 30.300 -1.537 0.000 0.991 217 R HN 0.731 nan 8.270 nan 0.000 0.448 218 T N 0.602 114.939 114.554 -0.362 0.000 3.014 218 T HA 0.387 4.736 4.350 -0.000 0.000 0.250 218 T C 0.456 175.063 174.700 -0.155 0.000 1.060 218 T CA 0.288 62.280 62.100 -0.180 0.000 1.040 218 T CB 0.524 69.338 68.868 -0.091 0.000 0.971 218 T HN 0.565 nan 8.240 nan 0.000 0.497 219 A N 0.000 122.701 122.820 -0.198 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 219 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486