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 1rxc_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 5 D N 1.919 122.321 120.400 0.004 0.000 2.349 5 D HA 0.136 4.776 4.640 0.000 0.000 0.215 5 D C 1.013 177.329 176.300 0.026 0.000 1.016 5 D CA 1.137 55.146 54.000 0.014 0.000 0.870 5 D CB 0.488 41.296 40.800 0.014 0.000 0.917 5 D HN 0.562 nan 8.370 nan 0.000 0.524 6 V N -3.003 116.925 119.914 0.023 0.000 3.102 6 V HA 0.407 4.527 4.120 0.000 0.000 0.312 6 V C 0.468 176.592 176.094 0.051 0.000 1.135 6 V CA -0.997 61.332 62.300 0.050 0.000 1.022 6 V CB 1.812 33.657 31.823 0.036 0.000 1.056 6 V HN -0.170 nan 8.190 nan 0.000 0.436 7 F N 0.674 120.570 119.950 -0.089 0.000 2.416 7 F HA 0.234 4.761 4.527 -0.000 0.000 0.296 7 F C 1.720 177.300 175.800 -0.365 0.000 1.099 7 F CA 2.009 59.871 58.000 -0.229 0.000 1.427 7 F CB -0.035 38.788 39.000 -0.294 0.000 1.079 7 F HN 0.837 nan 8.300 nan 0.000 0.536 8 H N -1.585 117.364 119.070 -0.201 0.000 2.594 8 H HA 0.260 4.816 4.556 0.000 0.000 0.274 8 H C 2.033 177.237 175.328 -0.207 0.000 0.982 8 H CA 0.794 56.685 56.048 -0.262 0.000 1.228 8 H CB -0.013 29.647 29.762 -0.171 0.000 1.447 8 H HN 0.084 nan 8.280 nan 0.000 0.485 9 L N -0.323 120.844 121.223 -0.094 0.000 2.240 9 L HA 0.142 4.482 4.340 0.000 0.000 0.211 9 L C 1.032 177.948 176.870 0.077 0.000 1.106 9 L CA 0.789 55.613 54.840 -0.027 0.000 0.793 9 L CB -0.204 41.810 42.059 -0.075 0.000 0.927 9 L HN 0.561 nan 8.230 nan 0.000 0.446 10 G N 1.208 109.965 108.800 -0.070 0.000 2.225 10 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 10 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 10 G C -0.240 174.682 174.900 0.036 0.000 1.060 10 G CA -0.026 45.032 45.100 -0.070 0.000 0.833 10 G HN 0.226 nan 8.290 nan 0.000 0.498 11 L N -0.093 121.137 121.223 0.011 0.000 2.354 11 L HA 0.857 5.197 4.340 0.000 0.000 0.264 11 L C 0.730 177.605 176.870 0.009 0.000 1.008 11 L CA -0.629 54.224 54.840 0.020 0.000 0.819 11 L CB 2.415 44.490 42.059 0.027 0.000 1.339 11 L HN 0.352 nan 8.230 nan 0.000 0.420 12 T N -3.077 111.483 114.554 0.009 0.000 2.942 12 T HA 0.323 4.673 4.350 0.000 0.000 0.289 12 T C 0.568 175.272 174.700 0.008 0.000 1.044 12 T CA -0.845 61.259 62.100 0.007 0.000 1.023 12 T CB 2.312 71.181 68.868 0.003 0.000 1.123 12 T HN 0.555 nan 8.240 nan 0.000 0.512 13 K N 0.899 121.303 120.400 0.008 0.000 2.074 13 K HA -0.203 4.117 4.320 0.000 0.000 0.209 13 K C 2.172 178.773 176.600 0.003 0.000 1.048 13 K CA 1.859 58.150 56.287 0.006 0.000 0.926 13 K CB -0.311 32.193 32.500 0.006 0.000 0.713 13 K HN 0.699 nan 8.250 nan 0.000 0.444 14 N N 0.179 118.879 118.700 0.001 0.000 2.120 14 N HA -0.197 4.543 4.740 0.000 0.000 0.188 14 N C 0.968 176.476 175.510 -0.004 0.000 1.024 14 N CA 1.571 54.620 53.050 -0.002 0.000 0.852 14 N CB -0.145 38.340 38.487 -0.003 0.000 1.003 14 N HN 0.226 nan 8.380 nan 0.000 0.424 15 D N 0.786 121.184 120.400 -0.003 0.000 2.158 15 D HA -0.155 4.485 4.640 0.000 0.000 0.197 15 D C 1.919 178.218 176.300 -0.003 0.000 0.995 15 D CA 0.775 54.772 54.000 -0.006 0.000 0.846 15 D CB -0.158 40.641 40.800 -0.002 0.000 0.941 15 D HN 0.291 nan 8.370 nan 0.000 0.456 16 L N 0.408 121.632 121.223 0.002 0.000 2.217 16 L HA -0.036 4.304 4.340 0.000 0.000 0.211 16 L C 0.920 177.789 176.870 -0.002 0.000 1.107 16 L CA 0.782 55.624 54.840 0.003 0.000 0.783 16 L CB -0.369 41.691 42.059 0.002 0.000 0.919 16 L HN 0.074 nan 8.230 nan 0.000 0.442 17 Q N -0.712 119.086 119.800 -0.003 0.000 2.487 17 Q HA -0.268 4.072 4.340 0.000 0.000 0.279 17 Q C 1.055 177.051 176.000 -0.006 0.000 1.228 17 Q CA 0.476 56.276 55.803 -0.004 0.000 0.873 17 Q CB -2.531 26.205 28.738 -0.004 0.000 1.260 17 Q HN 0.622 nan 8.270 nan 0.000 0.471 18 G N -1.426 107.369 108.800 -0.008 0.000 2.141 18 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 18 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 18 G C 0.309 175.198 174.900 -0.018 0.000 0.982 18 G CA 0.301 45.394 45.100 -0.011 0.000 0.662 18 G HN 1.208 nan 8.290 nan 0.000 0.527 19 A N 0.166 122.974 122.820 -0.019 0.000 2.540 19 A HA 0.609 4.929 4.320 0.000 0.000 0.239 19 A C 1.474 179.025 177.584 -0.054 0.000 1.061 19 A CA 1.767 53.785 52.037 -0.032 0.000 0.758 19 A CB 0.250 19.236 19.000 -0.024 0.000 0.991 19 A HN 1.671 nan 8.150 nan 0.000 0.502 20 T N -0.027 114.482 114.554 -0.075 0.000 3.058 20 T HA 0.412 4.762 4.350 0.000 0.000 0.278 20 T C 0.017 174.608 174.700 -0.181 0.000 0.974 20 T CA 0.042 62.074 62.100 -0.112 0.000 0.893 20 T CB -0.439 68.380 68.868 -0.082 0.000 1.138 20 T HN 0.516 nan 8.240 nan 0.000 0.529 21 L N 1.679 122.807 121.223 -0.158 0.000 2.386 21 L HA 0.869 5.209 4.340 0.000 0.000 0.271 21 L C -1.385 175.389 176.870 -0.161 0.000 0.993 21 L CA -0.879 53.849 54.840 -0.187 0.000 0.819 21 L CB 1.891 43.884 42.059 -0.109 0.000 1.294 21 L HN 0.236 nan 8.230 nan 0.000 0.414 22 A N 5.558 128.256 122.820 -0.202 0.000 2.393 22 A HA 0.716 5.036 4.320 0.000 0.000 0.306 22 A C -1.046 176.544 177.584 0.010 0.000 1.050 22 A CA -0.516 51.480 52.037 -0.068 0.000 0.724 22 A CB 1.102 20.084 19.000 -0.030 0.000 1.248 22 A HN 0.652 nan 8.150 nan 0.000 0.424 23 I N 2.258 122.851 120.570 0.038 0.000 2.365 23 I HA 0.377 4.547 4.170 0.000 0.000 0.291 23 I C -0.123 176.045 176.117 0.086 0.000 1.004 23 I CA -0.509 60.823 61.300 0.054 0.000 1.311 23 I CB 1.769 39.784 38.000 0.025 0.000 1.401 23 I HN 0.454 nan 8.210 nan 0.000 0.491 24 V N 5.622 125.596 119.914 0.101 0.000 2.289 24 V HA 0.516 4.636 4.120 0.000 0.000 0.272 24 V C -2.551 173.583 176.094 0.067 0.000 1.026 24 V CA -1.892 60.472 62.300 0.108 0.000 0.807 24 V CB 0.408 32.321 31.823 0.150 0.000 1.044 24 V HN 0.463 nan 8.190 nan 0.000 0.443 25 P HA 0.330 nan 4.420 nan 0.000 0.276 25 P C 0.931 178.247 177.300 0.028 0.000 1.261 25 P CA 0.226 63.341 63.100 0.026 0.000 0.800 25 P CB 1.883 33.587 31.700 0.006 0.000 1.066 26 G N -0.257 108.549 108.800 0.010 0.000 2.411 26 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 26 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 26 G C 0.266 175.156 174.900 -0.017 0.000 1.166 26 G CA 0.419 45.519 45.100 -0.000 0.000 0.802 26 G HN 0.515 nan 8.290 nan 0.000 0.533 27 D N 0.408 120.794 120.400 -0.023 0.000 2.295 27 D HA 0.288 4.928 4.640 0.000 0.000 0.248 27 D C -1.378 174.905 176.300 -0.028 0.000 1.154 27 D CA -2.438 51.540 54.000 -0.036 0.000 0.857 27 D CB 1.954 42.730 40.800 -0.040 0.000 1.117 27 D HN -0.061 nan 8.370 nan 0.000 0.468 28 P HA -0.093 nan 4.420 nan 0.000 0.218 28 P C 0.368 177.658 177.300 -0.017 0.000 1.148 28 P CA 0.900 63.996 63.100 -0.007 0.000 0.822 28 P CB 0.308 31.999 31.700 -0.015 0.000 0.784 29 D N -1.494 118.886 120.400 -0.034 0.000 2.363 29 D HA -0.038 4.602 4.640 0.000 0.000 0.226 29 D C 1.795 178.048 176.300 -0.078 0.000 1.020 29 D CA 0.392 54.363 54.000 -0.048 0.000 0.892 29 D CB -0.102 40.674 40.800 -0.041 0.000 0.900 29 D HN 0.233 nan 8.370 nan 0.000 0.531 30 R N 0.485 120.939 120.500 -0.077 0.000 2.254 30 R HA 0.033 4.373 4.340 0.000 0.000 0.195 30 R C 1.786 177.999 176.300 -0.145 0.000 0.957 30 R CA 0.148 56.192 56.100 -0.094 0.000 1.024 30 R CB 0.331 30.595 30.300 -0.060 0.000 0.952 30 R HN -0.084 nan 8.270 nan 0.000 0.484 31 V N 1.092 120.911 119.914 -0.158 0.000 2.295 31 V HA -0.234 3.886 4.120 0.000 0.000 0.246 31 V C 2.182 177.966 176.094 -0.517 0.000 1.049 31 V CA 2.193 64.365 62.300 -0.214 0.000 1.024 31 V CB -0.422 31.348 31.823 -0.088 0.000 0.648 31 V HN 0.438 nan 8.190 nan 0.000 0.447 32 E N 0.293 120.050 120.200 -0.738 0.000 2.110 32 E HA -0.239 4.111 4.350 0.000 0.000 0.193 32 E C 2.243 178.456 176.600 -0.645 0.000 0.988 32 E CA 1.296 57.000 56.400 -1.159 0.000 0.804 32 E CB -0.031 29.176 29.700 -0.822 0.000 0.745 32 E HN 0.548 nan 8.360 nan 0.000 0.458 33 K N 0.069 120.248 120.400 -0.368 0.000 2.057 33 K HA -0.122 4.198 4.320 0.000 0.000 0.206 33 K C 2.230 178.719 176.600 -0.184 0.000 1.050 33 K CA 1.301 57.454 56.287 -0.223 0.000 0.935 33 K CB -0.141 32.272 32.500 -0.145 0.000 0.715 33 K HN 0.272 nan 8.250 nan 0.000 0.439 34 I N 1.162 121.624 120.570 -0.180 0.000 2.353 34 I HA -0.191 3.979 4.170 0.000 0.000 0.248 34 I C 2.388 178.439 176.117 -0.109 0.000 1.119 34 I CA 0.805 62.036 61.300 -0.116 0.000 1.417 34 I CB -0.249 37.701 38.000 -0.083 0.000 1.078 34 I HN 0.076 nan 8.210 nan 0.000 0.421 35 A N 0.519 123.237 122.820 -0.170 0.000 2.121 35 A HA -0.018 4.302 4.320 0.000 0.000 0.218 35 A C 2.386 179.936 177.584 -0.057 0.000 1.154 35 A CA 1.479 53.465 52.037 -0.085 0.000 0.679 35 A CB -0.597 18.360 19.000 -0.072 0.000 0.795 35 A HN 0.413 nan 8.150 nan 0.000 0.458 36 A N -0.986 121.764 122.820 -0.116 0.000 2.167 36 A HA 0.240 4.560 4.320 0.000 0.000 0.214 36 A C 1.506 179.070 177.584 -0.033 0.000 1.151 36 A CA 0.629 52.627 52.037 -0.065 0.000 0.735 36 A CB -0.175 18.768 19.000 -0.096 0.000 0.802 36 A HN 0.337 nan 8.150 nan 0.000 0.467 37 L N -0.632 120.569 121.223 -0.036 0.000 2.599 37 L HA 0.241 4.582 4.340 0.000 0.000 0.230 37 L C 0.831 177.695 176.870 -0.009 0.000 1.141 37 L CA 0.903 55.730 54.840 -0.022 0.000 0.877 37 L CB -1.376 40.667 42.059 -0.027 0.000 1.009 37 L HN 0.442 nan 8.230 nan 0.000 0.447 38 M N -1.509 118.091 119.600 0.001 0.000 2.819 38 M HA 0.341 4.821 4.480 0.000 0.000 0.300 38 M C -0.658 175.658 176.300 0.028 0.000 1.237 38 M CA -0.885 54.423 55.300 0.014 0.000 0.813 38 M CB 1.534 34.146 32.600 0.020 0.000 1.755 38 M HN -0.177 nan 8.290 nan 0.000 0.484 39 D N 1.055 121.473 120.400 0.030 0.000 2.175 39 D HA 0.242 4.882 4.640 0.000 0.000 0.248 39 D C -0.526 175.803 176.300 0.049 0.000 1.047 39 D CA -0.166 53.854 54.000 0.034 0.000 0.883 39 D CB 1.088 41.901 40.800 0.022 0.000 1.180 39 D HN 0.452 nan 8.370 nan 0.000 0.438 40 K N 0.100 120.532 120.400 0.053 0.000 3.278 40 K HA -0.128 4.192 4.320 0.000 0.000 0.270 40 K C -2.347 174.308 176.600 0.093 0.000 0.955 40 K CA 0.074 56.396 56.287 0.058 0.000 0.723 40 K CB -1.152 31.369 32.500 0.035 0.000 1.382 40 K HN 0.371 nan 8.250 nan 0.000 0.461 41 P HA 0.103 nan 4.420 nan 0.000 0.271 41 P C -0.364 177.093 177.300 0.262 0.000 1.226 41 P CA 0.018 63.297 63.100 0.298 0.000 0.765 41 P CB 1.166 33.090 31.700 0.373 0.000 0.835 42 V N 3.949 123.920 119.914 0.096 0.000 2.709 42 V HA 0.310 4.430 4.120 0.000 0.000 0.308 42 V C 0.360 176.013 176.094 -0.735 0.000 1.062 42 V CA -1.016 61.104 62.300 -0.300 0.000 0.901 42 V CB 2.247 33.967 31.823 -0.172 0.000 1.003 42 V HN 0.451 nan 8.190 nan 0.000 0.425 43 K N 3.101 122.668 120.400 -1.387 0.000 2.379 43 K HA 0.414 4.734 4.320 0.000 0.000 0.284 43 K C 0.177 176.441 176.600 -0.561 0.000 1.044 43 K CA -0.139 55.318 56.287 -1.384 0.000 0.974 43 K CB 0.714 32.474 32.500 -1.233 0.000 0.962 43 K HN 0.655 nan 8.250 nan 0.000 0.474 44 L N 2.747 123.765 121.223 -0.341 0.000 2.262 44 L HA 0.336 4.676 4.340 0.000 0.000 0.197 44 L C 0.559 177.370 176.870 -0.098 0.000 1.073 44 L CA 0.214 54.961 54.840 -0.155 0.000 0.800 44 L CB 0.178 42.199 42.059 -0.063 0.000 0.987 44 L HN 0.769 nan 8.230 nan 0.000 0.470 45 A N -1.220 121.564 122.820 -0.060 0.000 2.610 45 A HA 0.660 4.980 4.320 0.000 0.000 0.291 45 A C -1.108 176.467 177.584 -0.016 0.000 1.086 45 A CA -0.303 51.724 52.037 -0.017 0.000 0.677 45 A CB 1.847 20.914 19.000 0.112 0.000 1.278 45 A HN -0.143 nan 8.150 nan 0.000 0.414 46 S N 0.627 116.232 115.700 -0.159 0.000 2.609 46 S HA 0.570 5.040 4.470 0.000 0.000 0.250 46 S C -1.706 172.676 174.600 -0.363 0.000 1.112 46 S CA -0.461 57.664 58.200 -0.125 0.000 1.102 46 S CB 0.122 63.277 63.200 -0.075 0.000 1.124 46 S HN 0.689 nan 8.310 nan 0.000 0.460 47 H N 3.443 122.580 119.070 0.112 0.000 2.667 47 H HA 0.531 5.087 4.556 0.000 0.000 0.353 47 H C 0.623 176.025 175.328 0.123 0.000 1.072 47 H CA -0.518 55.592 56.048 0.102 0.000 1.214 47 H CB 1.572 31.393 29.762 0.099 0.000 1.600 47 H HN 0.716 nan 8.280 nan 0.000 0.527 48 R N 0.545 121.129 120.500 0.140 0.000 3.750 48 R HA -0.242 4.098 4.340 0.000 0.000 0.495 48 R C 1.018 177.243 176.300 -0.126 0.000 0.241 48 R CA 1.938 58.038 56.100 -0.001 0.000 1.551 48 R CB -0.737 29.562 30.300 -0.002 0.000 0.956 48 R HN 0.776 nan 8.270 nan 0.000 0.584 49 E N 2.029 121.988 120.200 -0.401 0.000 2.403 49 E HA 0.046 4.396 4.350 0.000 0.000 0.188 49 E C -0.290 176.054 176.600 -0.428 0.000 1.056 49 E CA 0.427 56.572 56.400 -0.424 0.000 0.892 49 E CB 0.117 29.532 29.700 -0.475 0.000 1.049 49 E HN 0.374 nan 8.360 nan 0.000 0.465 50 F N 1.575 121.562 119.950 0.061 0.000 2.291 50 F HA 0.286 4.813 4.527 -0.000 0.000 0.368 50 F C 0.098 175.950 175.800 0.087 0.000 1.085 50 F CA -0.802 57.244 58.000 0.077 0.000 1.165 50 F CB 1.451 40.509 39.000 0.097 0.000 1.429 50 F HN -0.284 nan 8.300 nan 0.000 0.503 51 T N 1.630 116.318 114.554 0.222 0.000 2.767 51 T HA 0.359 4.709 4.350 0.000 0.000 0.288 51 T C 0.067 174.923 174.700 0.260 0.000 0.963 51 T CA -0.362 61.866 62.100 0.213 0.000 1.019 51 T CB 1.118 70.097 68.868 0.186 0.000 0.923 51 T HN 0.339 nan 8.240 nan 0.000 0.468 52 T N 3.715 118.423 114.554 0.258 0.000 2.812 52 T HA 0.460 4.810 4.350 0.000 0.000 0.282 52 T C -0.997 173.877 174.700 0.290 0.000 0.990 52 T CA -0.583 61.665 62.100 0.246 0.000 0.960 52 T CB 0.627 69.590 68.868 0.159 0.000 0.948 52 T HN 0.450 nan 8.240 nan 0.000 0.438 53 W N 1.905 123.225 121.300 0.034 0.000 2.736 53 W HA 0.703 5.363 4.660 0.000 0.000 0.355 53 W C 0.256 176.786 176.519 0.017 0.000 1.102 53 W CA -1.134 56.224 57.345 0.021 0.000 1.164 53 W CB 1.073 30.542 29.460 0.015 0.000 1.422 53 W HN 0.326 nan 8.180 nan 0.000 0.572 54 R N 1.336 121.965 120.500 0.215 0.000 2.575 54 R HA 0.799 5.139 4.340 0.000 0.000 0.293 54 R C -0.848 175.539 176.300 0.144 0.000 0.983 54 R CA -0.351 55.827 56.100 0.131 0.000 0.887 54 R CB 1.542 31.873 30.300 0.052 0.000 1.184 54 R HN 0.643 nan 8.270 nan 0.000 0.445 55 A N 2.931 125.819 122.820 0.113 0.000 2.539 55 A HA 0.604 4.924 4.320 0.000 0.000 0.272 55 A C -1.368 176.247 177.584 0.051 0.000 1.286 55 A CA -0.645 51.449 52.037 0.094 0.000 0.792 55 A CB 1.659 20.719 19.000 0.101 0.000 1.355 55 A HN 0.705 nan 8.150 nan 0.000 0.472 56 E N -0.894 119.330 120.200 0.040 0.000 2.293 56 E HA 0.583 4.933 4.350 0.000 0.000 0.270 56 E C -2.242 174.367 176.600 0.015 0.000 0.879 56 E CA -0.568 55.845 56.400 0.022 0.000 0.756 56 E CB 2.164 31.875 29.700 0.019 0.000 1.208 56 E HN 0.365 nan 8.360 nan 0.000 0.428 57 L N 3.985 125.212 121.223 0.006 0.000 2.446 57 L HA 0.296 4.637 4.340 0.000 0.000 0.268 57 L C -1.110 175.758 176.870 -0.003 0.000 0.975 57 L CA -0.038 54.802 54.840 0.000 0.000 0.848 57 L CB 1.350 43.407 42.059 -0.004 0.000 1.225 57 L HN 0.626 nan 8.230 nan 0.000 0.410 58 D N 4.146 124.544 120.400 -0.003 0.000 2.751 58 D HA -0.212 4.428 4.640 0.000 0.000 0.233 58 D C 1.091 177.389 176.300 -0.003 0.000 1.149 58 D CA 1.435 55.432 54.000 -0.004 0.000 0.682 58 D CB -0.891 39.905 40.800 -0.007 0.000 1.068 58 D HN 1.170 nan 8.370 nan 0.000 0.429 59 G N -0.682 108.118 108.800 -0.000 0.000 2.176 59 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 59 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 59 G C 0.162 175.062 174.900 -0.001 0.000 0.979 59 G CA 0.662 45.762 45.100 0.000 0.000 0.641 59 G HN 0.452 nan 8.290 nan 0.000 0.530 60 K N 0.799 121.198 120.400 -0.002 0.000 2.259 60 K HA 0.528 4.848 4.320 0.000 0.000 0.252 60 K C -2.929 173.670 176.600 -0.003 0.000 0.936 60 K CA -2.089 54.195 56.287 -0.005 0.000 0.810 60 K CB 2.644 35.138 32.500 -0.010 0.000 1.143 60 K HN -0.017 nan 8.250 nan 0.000 0.427 61 P HA 0.144 nan 4.420 nan 0.000 0.271 61 P C -0.778 176.520 177.300 -0.003 0.000 1.218 61 P CA -0.397 62.704 63.100 0.002 0.000 0.780 61 P CB 0.669 32.369 31.700 -0.000 0.000 0.901 62 V N 3.668 123.586 119.914 0.008 0.000 2.808 62 V HA 0.332 4.452 4.120 0.000 0.000 0.308 62 V C -0.204 175.906 176.094 0.027 0.000 1.099 62 V CA -0.664 61.639 62.300 0.004 0.000 0.920 62 V CB 2.358 34.183 31.823 0.004 0.000 1.014 62 V HN 0.383 nan 8.190 nan 0.000 0.425 63 I N 3.882 124.464 120.570 0.020 0.000 2.428 63 I HA 0.517 4.687 4.170 0.000 0.000 0.296 63 I C -0.248 175.911 176.117 0.070 0.000 0.985 63 I CA -0.459 60.873 61.300 0.054 0.000 1.260 63 I CB 1.886 39.911 38.000 0.042 0.000 1.389 63 I HN 0.301 nan 8.210 nan 0.000 0.484 64 V N 5.293 125.275 119.914 0.112 0.000 2.444 64 V HA 0.411 4.532 4.120 0.000 0.000 0.294 64 V C -0.426 175.753 176.094 0.142 0.000 1.022 64 V CA -0.510 61.852 62.300 0.103 0.000 0.850 64 V CB 1.982 33.848 31.823 0.072 0.000 0.992 64 V HN 0.898 nan 8.190 nan 0.000 0.426 65 C N 5.158 124.539 119.300 0.134 0.000 2.516 65 C HA 0.682 5.142 4.460 0.000 0.000 0.338 65 C C 0.494 175.583 174.990 0.165 0.000 1.132 65 C CA -0.363 58.755 59.018 0.167 0.000 1.310 65 C CB 0.923 28.763 27.740 0.168 0.000 1.898 65 C HN 1.065 nan 8.230 nan 0.000 0.452 66 S N 3.492 119.296 115.700 0.173 0.000 2.564 66 S HA 0.339 4.809 4.470 0.000 0.000 0.278 66 S C 0.985 175.719 174.600 0.223 0.000 1.333 66 S CA 0.488 58.773 58.200 0.141 0.000 1.048 66 S CB 1.356 64.604 63.200 0.081 0.000 0.900 66 S HN 1.116 nan 8.310 nan 0.000 0.505 67 T N -0.338 114.304 114.554 0.148 0.000 3.037 67 T HA 0.505 4.855 4.350 0.000 0.000 0.252 67 T C 1.231 175.963 174.700 0.053 0.000 1.073 67 T CA 0.424 62.635 62.100 0.184 0.000 1.091 67 T CB -0.987 67.940 68.868 0.100 0.000 0.935 67 T HN 1.995 nan 8.240 nan 0.000 0.488 68 G N 1.469 110.242 108.800 -0.045 0.000 2.782 68 G HA2 -0.122 3.838 3.960 0.000 0.000 0.228 68 G HA3 -0.122 3.838 3.960 0.000 0.000 0.228 68 G C -0.595 174.272 174.900 -0.056 0.000 1.372 68 G CA -0.486 44.549 45.100 -0.108 0.000 0.862 68 G HN 0.660 nan 8.290 nan 0.000 0.547 69 I N 2.129 122.659 120.570 -0.066 0.000 2.416 69 I HA 0.534 4.704 4.170 0.000 0.000 0.288 69 I C 1.058 177.157 176.117 -0.029 0.000 1.051 69 I CA 1.163 62.437 61.300 -0.043 0.000 1.375 69 I CB 0.669 38.636 38.000 -0.055 0.000 1.407 69 I HN 1.930 nan 8.210 nan 0.000 0.516 70 G N 3.771 112.563 108.800 -0.013 0.000 2.576 70 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 70 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 70 G C 0.454 175.352 174.900 -0.003 0.000 1.242 70 G CA -0.499 44.596 45.100 -0.008 0.000 0.819 70 G HN 0.885 nan 8.290 nan 0.000 0.655 71 G N 0.490 109.286 108.800 -0.007 0.000 2.442 71 G HA2 0.073 4.033 3.960 0.000 0.000 0.219 71 G HA3 0.073 4.033 3.960 0.000 0.000 0.219 71 G C 0.091 174.992 174.900 0.002 0.000 1.141 71 G CA 2.078 47.174 45.100 -0.007 0.000 0.763 71 G HN 0.661 nan 8.290 nan 0.000 0.554 72 P HA -0.110 nan 4.420 nan 0.000 0.214 72 P C 2.457 179.782 177.300 0.041 0.000 1.163 72 P CA 2.366 65.468 63.100 0.003 0.000 0.883 72 P CB -0.226 31.470 31.700 -0.007 0.000 0.788 73 S N -2.071 113.663 115.700 0.056 0.000 2.423 73 S HA -0.104 4.366 4.470 0.000 0.000 0.231 73 S C 1.944 176.671 174.600 0.213 0.000 1.014 73 S CA 1.662 59.958 58.200 0.160 0.000 0.965 73 S CB -1.929 61.300 63.200 0.050 0.000 0.785 73 S HN 0.079 nan 8.310 nan 0.000 0.495 74 T N 3.005 117.617 114.554 0.096 0.000 2.746 74 T HA -0.100 4.250 4.350 0.000 0.000 0.267 74 T C 2.307 176.998 174.700 -0.014 0.000 1.039 74 T CA 1.762 63.891 62.100 0.047 0.000 1.142 74 T CB -0.657 68.207 68.868 -0.006 0.000 0.866 74 T HN 0.799 nan 8.240 nan 0.000 0.444 75 S N 1.085 116.788 115.700 0.004 0.000 2.402 75 S HA 0.002 4.472 4.470 0.000 0.000 0.229 75 S C 2.056 176.659 174.600 0.004 0.000 1.021 75 S CA 0.670 58.880 58.200 0.017 0.000 0.974 75 S CB -0.677 62.623 63.200 0.166 0.000 0.800 75 S HN 0.506 nan 8.310 nan 0.000 0.484 76 I N 1.979 122.539 120.570 -0.017 0.000 2.233 76 I HA -0.069 4.101 4.170 0.000 0.000 0.243 76 I C 3.096 179.090 176.117 -0.204 0.000 1.093 76 I CA 1.054 62.282 61.300 -0.120 0.000 1.380 76 I CB -0.663 37.187 38.000 -0.249 0.000 1.067 76 I HN 0.427 nan 8.210 nan 0.000 0.413 77 A N 0.467 123.162 122.820 -0.208 0.000 1.877 77 A HA -0.142 4.178 4.320 0.000 0.000 0.216 77 A C 2.410 179.931 177.584 -0.105 0.000 1.186 77 A CA 1.655 53.565 52.037 -0.212 0.000 0.620 77 A CB -0.938 18.057 19.000 -0.008 0.000 0.822 77 A HN 0.230 nan 8.150 nan 0.000 0.443 78 V N 0.197 120.005 119.914 -0.176 0.000 2.358 78 V HA -0.226 3.895 4.120 0.000 0.000 0.246 78 V C 2.619 178.611 176.094 -0.172 0.000 1.047 78 V CA 2.416 64.487 62.300 -0.381 0.000 1.035 78 V CB -0.671 30.746 31.823 -0.676 0.000 0.658 78 V HN 0.775 nan 8.190 nan 0.000 0.452 79 E N 0.825 120.967 120.200 -0.098 0.000 2.072 79 E HA -0.221 4.129 4.350 0.000 0.000 0.191 79 E C 2.088 178.712 176.600 0.040 0.000 0.985 79 E CA 1.829 58.228 56.400 -0.001 0.000 0.801 79 E CB -0.246 29.482 29.700 0.047 0.000 0.750 79 E HN 0.666 nan 8.360 nan 0.000 0.452 80 E N -0.153 120.056 120.200 0.015 0.000 2.112 80 E HA -0.062 4.288 4.350 0.000 0.000 0.190 80 E C 2.249 178.880 176.600 0.052 0.000 0.979 80 E CA 0.763 57.178 56.400 0.026 0.000 0.814 80 E CB -0.070 29.620 29.700 -0.016 0.000 0.762 80 E HN 0.296 nan 8.360 nan 0.000 0.460 81 L N 0.731 122.004 121.223 0.085 0.000 2.046 81 L HA -0.178 4.162 4.340 0.000 0.000 0.208 81 L C 2.586 179.559 176.870 0.172 0.000 1.077 81 L CA 1.059 55.989 54.840 0.149 0.000 0.747 81 L CB -0.430 41.798 42.059 0.282 0.000 0.896 81 L HN 0.134 nan 8.230 nan 0.000 0.432 82 A N -0.686 122.282 122.820 0.245 0.000 1.972 82 A HA -0.243 4.077 4.320 0.000 0.000 0.219 82 A C 2.203 179.850 177.584 0.104 0.000 1.169 82 A CA 1.433 53.594 52.037 0.207 0.000 0.635 82 A CB -0.418 18.714 19.000 0.221 0.000 0.810 82 A HN 0.487 nan 8.150 nan 0.000 0.446 83 Q N -0.751 119.098 119.800 0.082 0.000 2.224 83 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 83 Q C 1.549 177.575 176.000 0.043 0.000 0.970 83 Q CA 1.062 56.898 55.803 0.056 0.000 0.865 83 Q CB -0.196 28.572 28.738 0.051 0.000 0.922 83 Q HN 0.686 nan 8.270 nan 0.000 0.445 84 L N -1.567 119.683 121.223 0.044 0.000 2.567 84 L HA 0.171 4.511 4.340 0.000 0.000 0.225 84 L C 1.127 178.007 176.870 0.017 0.000 1.119 84 L CA 0.496 55.353 54.840 0.028 0.000 0.871 84 L CB 0.431 42.507 42.059 0.028 0.000 1.036 84 L HN 0.375 nan 8.230 nan 0.000 0.459 85 G N -0.336 108.475 108.800 0.018 0.000 2.205 85 G HA2 -0.161 3.799 3.960 0.000 0.000 0.180 85 G HA3 -0.161 3.799 3.960 0.000 0.000 0.180 85 G C 0.119 174.995 174.900 -0.040 0.000 1.004 85 G CA -0.751 44.346 45.100 -0.004 0.000 0.670 85 G HN 0.032 nan 8.290 nan 0.000 0.496 86 I N 1.486 122.022 120.570 -0.058 0.000 2.533 86 I HA 0.341 4.511 4.170 0.000 0.000 0.284 86 I C 1.278 177.240 176.117 -0.258 0.000 1.109 86 I CA 0.020 61.187 61.300 -0.222 0.000 1.412 86 I CB 1.071 38.872 38.000 -0.332 0.000 1.396 86 I HN 0.052 nan 8.210 nan 0.000 0.543 87 R N 3.206 123.534 120.500 -0.287 0.000 2.373 87 R HA 0.204 4.545 4.340 0.000 0.000 0.221 87 R C -0.079 176.085 176.300 -0.226 0.000 0.893 87 R CA 0.252 56.252 56.100 -0.166 0.000 1.049 87 R CB 0.355 30.611 30.300 -0.072 0.000 1.119 87 R HN 0.515 nan 8.270 nan 0.000 0.535 88 T N 0.896 115.185 114.554 -0.442 0.000 2.881 88 T HA 0.602 4.952 4.350 0.000 0.000 0.290 88 T C -1.033 173.354 174.700 -0.521 0.000 1.000 88 T CA -0.308 61.612 62.100 -0.300 0.000 0.978 88 T CB 1.466 70.240 68.868 -0.156 0.000 0.997 88 T HN -0.170 nan 8.240 nan 0.000 0.443 89 F N 2.356 122.301 119.950 -0.008 0.000 2.536 89 F HA 0.541 5.068 4.527 0.000 0.000 0.322 89 F C -0.445 175.348 175.800 -0.010 0.000 1.144 89 F CA -0.989 57.005 58.000 -0.009 0.000 0.924 89 F CB 1.408 40.398 39.000 -0.017 0.000 1.181 89 F HN 0.230 nan 8.300 nan 0.000 0.438 90 L N 4.298 125.607 121.223 0.143 0.000 2.318 90 L HA 0.507 4.847 4.340 0.000 0.000 0.277 90 L C 0.006 176.922 176.870 0.077 0.000 1.008 90 L CA -0.664 54.224 54.840 0.079 0.000 0.846 90 L CB 1.613 43.690 42.059 0.031 0.000 1.220 90 L HN 0.577 nan 8.230 nan 0.000 0.423 91 R N 3.069 123.609 120.500 0.065 0.000 2.389 91 R HA 0.459 4.799 4.340 0.000 0.000 0.295 91 R C -0.853 175.463 176.300 0.026 0.000 1.075 91 R CA -0.432 55.695 56.100 0.045 0.000 1.005 91 R CB 1.033 31.352 30.300 0.031 0.000 0.987 91 R HN 0.507 nan 8.270 nan 0.000 0.452 92 I N 3.903 124.486 120.570 0.022 0.000 2.389 92 I HA 0.602 4.772 4.170 0.000 0.000 0.288 92 I C -0.620 175.503 176.117 0.010 0.000 0.999 92 I CA -0.123 61.184 61.300 0.011 0.000 1.129 92 I CB 1.716 39.718 38.000 0.005 0.000 1.288 92 I HN 0.744 nan 8.210 nan 0.000 0.444 93 G N 4.124 112.930 108.800 0.010 0.000 2.949 93 G HA2 0.717 4.677 3.960 0.000 0.000 0.285 93 G HA3 0.717 4.677 3.960 0.000 0.000 0.285 93 G C -1.114 173.794 174.900 0.013 0.000 1.395 93 G CA -0.343 44.764 45.100 0.011 0.000 0.901 93 G HN 0.649 nan 8.290 nan 0.000 0.519 94 T N -2.789 111.775 114.554 0.017 0.000 2.940 94 T HA 0.759 5.109 4.350 0.000 0.000 0.288 94 T C -0.371 174.349 174.700 0.033 0.000 1.033 94 T CA -0.672 61.442 62.100 0.023 0.000 1.033 94 T CB 2.059 70.940 68.868 0.021 0.000 1.079 94 T HN 0.931 nan 8.240 nan 0.000 0.496 95 T N -0.433 114.140 114.554 0.033 0.000 2.840 95 T HA 0.633 4.983 4.350 0.000 0.000 0.317 95 T C -0.676 174.041 174.700 0.028 0.000 1.401 95 T CA -0.439 61.681 62.100 0.034 0.000 1.028 95 T CB 1.329 70.206 68.868 0.016 0.000 1.317 95 T HN 1.170 nan 8.240 nan 0.000 0.495 96 G N 1.844 110.663 108.800 0.033 0.000 2.415 96 G HA2 0.641 4.601 3.960 0.000 0.000 0.317 96 G HA3 0.641 4.601 3.960 0.000 0.000 0.317 96 G C 0.145 175.050 174.900 0.008 0.000 1.152 96 G CA -0.138 44.976 45.100 0.022 0.000 0.956 96 G HN 1.003 nan 8.290 nan 0.000 0.458 97 A N 2.289 125.088 122.820 -0.034 0.000 2.407 97 A HA 0.531 4.851 4.320 0.000 0.000 0.248 97 A C 1.032 178.576 177.584 -0.066 0.000 1.082 97 A CA -0.335 51.650 52.037 -0.086 0.000 0.785 97 A CB 0.187 19.106 19.000 -0.136 0.000 1.020 97 A HN 1.277 nan 8.150 nan 0.000 0.489 98 I N -2.101 118.409 120.570 -0.099 0.000 4.050 98 I HA 0.274 4.444 4.170 0.000 0.000 0.327 98 I C -0.228 175.852 176.117 -0.062 0.000 1.473 98 I CA -0.344 60.921 61.300 -0.058 0.000 1.124 98 I CB 0.204 38.157 38.000 -0.078 0.000 1.129 98 I HN 0.303 nan 8.210 nan 0.000 0.428 99 Q N 2.643 122.368 119.800 -0.124 0.000 2.316 99 Q HA 0.408 4.748 4.340 0.000 0.000 0.264 99 Q C -1.934 173.979 176.000 -0.145 0.000 0.987 99 Q CA -1.989 53.740 55.803 -0.122 0.000 0.852 99 Q CB 2.359 30.957 28.738 -0.232 0.000 1.287 99 Q HN 0.009 nan 8.270 nan 0.000 0.448 100 P HA -0.145 nan 4.420 nan 0.000 0.223 100 P C 0.808 178.112 177.300 0.006 0.000 1.151 100 P CA 1.349 64.448 63.100 -0.002 0.000 0.787 100 P CB 0.148 31.875 31.700 0.046 0.000 0.788 101 H N -1.021 118.031 119.070 -0.029 0.000 2.548 101 H HA 0.194 4.750 4.556 0.000 0.000 0.268 101 H C 0.628 175.933 175.328 -0.038 0.000 0.975 101 H CA -0.197 55.845 56.048 -0.010 0.000 1.195 101 H CB -0.593 29.181 29.762 0.020 0.000 1.397 101 H HN 0.119 nan 8.280 nan 0.000 0.572 102 I N 2.714 122.931 120.570 -0.589 0.000 2.371 102 I HA 0.101 4.271 4.170 0.000 0.000 0.290 102 I C -0.345 175.647 176.117 -0.209 0.000 1.028 102 I CA -0.258 60.713 61.300 -0.548 0.000 1.345 102 I CB 0.924 38.466 38.000 -0.764 0.000 1.407 102 I HN 0.135 nan 8.210 nan 0.000 0.501 103 N N 4.035 122.692 118.700 -0.072 0.000 2.443 103 N HA 0.401 5.141 4.740 0.000 0.000 0.293 103 N C -0.815 174.688 175.510 -0.012 0.000 1.159 103 N CA -0.812 52.225 53.050 -0.021 0.000 0.904 103 N CB 1.933 40.434 38.487 0.022 0.000 1.214 103 N HN 0.211 nan 8.380 nan 0.000 0.513 104 V N 1.308 121.216 119.914 -0.011 0.000 2.720 104 V HA 0.128 4.249 4.120 0.000 0.000 0.307 104 V C 1.465 177.559 176.094 0.001 0.000 1.071 104 V CA 1.716 64.013 62.300 -0.005 0.000 1.199 104 V CB 0.148 31.968 31.823 -0.005 0.000 0.900 104 V HN 1.079 nan 8.190 nan 0.000 0.494 105 G N 3.676 112.479 108.800 0.005 0.000 2.268 105 G HA2 -0.199 3.761 3.960 0.000 0.000 0.240 105 G HA3 -0.199 3.761 3.960 0.000 0.000 0.240 105 G C -0.011 174.919 174.900 0.051 0.000 1.010 105 G CA 0.111 45.212 45.100 0.002 0.000 0.618 105 G HN 0.687 nan 8.290 nan 0.000 0.516 106 D N 0.180 120.622 120.400 0.070 0.000 2.357 106 D HA 0.506 5.146 4.640 0.000 0.000 0.242 106 D C 0.514 176.888 176.300 0.124 0.000 1.153 106 D CA 0.110 54.188 54.000 0.129 0.000 0.918 106 D CB 1.617 42.537 40.800 0.200 0.000 1.181 106 D HN 0.257 nan 8.370 nan 0.000 0.435 107 V N 1.924 121.922 119.914 0.141 0.000 2.513 107 V HA 0.398 4.518 4.120 0.000 0.000 0.299 107 V C -0.107 176.052 176.094 0.108 0.000 1.035 107 V CA -0.752 61.607 62.300 0.098 0.000 0.889 107 V CB 1.420 33.282 31.823 0.065 0.000 0.988 107 V HN 0.283 nan 8.190 nan 0.000 0.440 108 L N 5.056 126.322 121.223 0.072 0.000 2.349 108 L HA 0.628 4.968 4.340 0.000 0.000 0.278 108 L C -0.746 176.144 176.870 0.033 0.000 0.996 108 L CA -0.741 54.139 54.840 0.066 0.000 0.825 108 L CB 1.987 44.065 42.059 0.031 0.000 1.243 108 L HN 0.336 nan 8.230 nan 0.000 0.412 109 V N 1.840 121.772 119.914 0.030 0.000 2.427 109 V HA 0.356 4.477 4.120 0.000 0.000 0.286 109 V C 0.298 176.397 176.094 0.009 0.000 1.034 109 V CA -0.341 61.964 62.300 0.009 0.000 0.893 109 V CB 1.850 33.670 31.823 -0.006 0.000 0.982 109 V HN 0.712 nan 8.190 nan 0.000 0.452 110 T N 3.299 117.853 114.554 0.001 0.000 2.744 110 T HA 0.245 4.595 4.350 0.000 0.000 0.291 110 T C 1.222 175.923 174.700 0.002 0.000 0.957 110 T CA 0.124 62.222 62.100 -0.002 0.000 1.002 110 T CB 1.283 70.145 68.868 -0.009 0.000 0.919 110 T HN 0.980 nan 8.240 nan 0.000 0.468 111 T N 0.885 115.443 114.554 0.007 0.000 2.937 111 T HA 0.502 4.852 4.350 0.000 0.000 0.260 111 T C 0.741 175.451 174.700 0.016 0.000 1.051 111 T CA 0.272 62.382 62.100 0.018 0.000 1.141 111 T CB 0.185 69.070 68.868 0.027 0.000 0.879 111 T HN 0.729 nan 8.240 nan 0.000 0.459 112 A N -0.063 122.759 122.820 0.002 0.000 2.601 112 A HA 0.688 5.008 4.320 0.000 0.000 0.291 112 A C -1.115 176.455 177.584 -0.025 0.000 1.075 112 A CA -0.833 51.203 52.037 -0.003 0.000 0.671 112 A CB 1.281 20.280 19.000 -0.002 0.000 1.277 112 A HN 0.199 nan 8.150 nan 0.000 0.417 113 S N -0.349 115.334 115.700 -0.027 0.000 2.526 113 S HA 0.582 5.052 4.470 0.000 0.000 0.293 113 S C -0.515 174.038 174.600 -0.078 0.000 1.092 113 S CA -0.515 57.650 58.200 -0.058 0.000 0.980 113 S CB 1.711 64.887 63.200 -0.040 0.000 1.048 113 S HN 0.879 nan 8.310 nan 0.000 0.483 114 V N 3.559 123.376 119.914 -0.162 0.000 2.479 114 V HA 0.178 4.298 4.120 0.000 0.000 0.281 114 V C 0.581 176.598 176.094 -0.129 0.000 1.031 114 V CA -0.012 62.156 62.300 -0.220 0.000 1.038 114 V CB 0.002 31.495 31.823 -0.548 0.000 0.981 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 R N 5.738 126.217 120.500 -0.036 0.000 2.893 115 R HA 0.301 4.641 4.340 0.000 0.000 0.243 115 R C -0.118 176.228 176.300 0.076 0.000 1.481 115 R CA -0.099 56.019 56.100 0.030 0.000 1.250 115 R CB -0.009 30.332 30.300 0.067 0.000 1.213 115 R HN 0.660 nan 8.270 nan 0.000 0.609 116 L N 2.427 123.701 121.223 0.084 0.000 2.978 116 L HA 0.184 4.524 4.340 0.000 0.000 0.239 116 L C 0.075 177.031 176.870 0.143 0.000 1.293 116 L CA -0.374 54.584 54.840 0.196 0.000 1.085 116 L CB -0.706 41.530 42.059 0.295 0.000 1.432 116 L HN 0.490 nan 8.230 nan 0.000 0.512 117 D N -1.332 119.125 120.400 0.096 0.000 2.533 117 D HA 0.319 4.959 4.640 0.000 0.000 0.247 117 D C 0.672 177.004 176.300 0.054 0.000 1.056 117 D CA -0.432 53.602 54.000 0.058 0.000 1.054 117 D CB 1.982 42.801 40.800 0.032 0.000 1.400 117 D HN -0.047 nan 8.370 nan 0.000 0.533 118 G N -0.753 108.056 108.800 0.014 0.000 2.576 118 G HA2 0.199 4.159 3.960 0.000 0.000 0.210 118 G HA3 0.199 4.159 3.960 0.000 0.000 0.210 118 G C 1.286 176.122 174.900 -0.106 0.000 1.143 118 G CA 0.635 45.731 45.100 -0.007 0.000 0.819 118 G HN 0.619 nan 8.290 nan 0.000 0.534 119 A N 1.703 124.427 122.820 -0.160 0.000 1.930 119 A HA 0.016 4.336 4.320 0.000 0.000 0.217 119 A C 2.692 180.303 177.584 0.046 0.000 1.175 119 A CA 2.306 54.189 52.037 -0.257 0.000 0.627 119 A CB -0.720 18.223 19.000 -0.096 0.000 0.815 119 A HN 0.697 nan 8.150 nan 0.000 0.443 120 S N 0.480 116.253 115.700 0.121 0.000 2.387 120 S HA -0.176 4.295 4.470 0.000 0.000 0.230 120 S C 1.759 176.498 174.600 0.232 0.000 1.035 120 S CA 1.620 59.948 58.200 0.213 0.000 1.014 120 S CB -0.865 62.407 63.200 0.120 0.000 0.836 120 S HN 0.452 nan 8.310 nan 0.000 0.466 121 L N 0.877 122.203 121.223 0.173 0.000 2.353 121 L HA -0.057 4.283 4.340 0.000 0.000 0.220 121 L C 2.395 179.371 176.870 0.176 0.000 1.133 121 L CA 1.278 56.223 54.840 0.174 0.000 0.798 121 L CB -0.795 41.370 42.059 0.175 0.000 0.922 121 L HN 0.516 nan 8.230 nan 0.000 0.445 122 H N -1.848 117.157 119.070 -0.108 0.000 2.556 122 H HA -0.008 4.548 4.556 -0.000 0.000 0.268 122 H C 1.243 176.198 175.328 -0.622 0.000 0.996 122 H CA 0.485 56.316 56.048 -0.362 0.000 1.157 122 H CB 0.356 29.835 29.762 -0.471 0.000 1.355 122 H HN 0.343 nan 8.280 nan 0.000 0.597 123 F N -0.418 119.554 119.950 0.036 0.000 2.699 123 F HA 0.429 4.956 4.527 -0.000 0.000 0.295 123 F C 0.819 176.527 175.800 -0.154 0.000 1.052 123 F CA 0.009 57.970 58.000 -0.064 0.000 1.239 123 F CB 0.964 39.909 39.000 -0.090 0.000 1.018 123 F HN -0.046 nan 8.300 nan 0.000 0.627 124 A N 0.440 123.280 122.820 0.033 0.000 2.574 124 A HA 0.658 4.978 4.320 0.000 0.000 0.297 124 A C -2.786 174.819 177.584 0.034 0.000 1.062 124 A CA -1.455 50.524 52.037 -0.097 0.000 0.686 124 A CB 0.728 19.462 19.000 -0.443 0.000 1.285 124 A HN -0.172 nan 8.150 nan 0.000 0.403 125 P HA 0.122 nan 4.420 nan 0.000 0.271 125 P C 0.891 178.275 177.300 0.141 0.000 1.233 125 P CA -0.348 62.808 63.100 0.093 0.000 0.789 125 P CB 0.627 32.377 31.700 0.084 0.000 0.951 126 L N 1.410 122.704 121.223 0.119 0.000 2.081 126 L HA -0.212 4.128 4.340 0.000 0.000 0.212 126 L C 2.313 179.267 176.870 0.141 0.000 1.080 126 L CA 1.946 56.862 54.840 0.126 0.000 0.754 126 L CB -1.384 40.736 42.059 0.103 0.000 0.893 126 L HN 0.481 nan 8.230 nan 0.000 0.433 127 E N -1.193 119.089 120.200 0.135 0.000 2.265 127 E HA -0.264 4.086 4.350 0.000 0.000 0.196 127 E C 0.901 177.580 176.600 0.131 0.000 0.996 127 E CA 0.206 56.674 56.400 0.114 0.000 0.832 127 E CB -0.812 28.944 29.700 0.093 0.000 0.756 127 E HN 0.419 nan 8.360 nan 0.000 0.491 128 F N 4.281 124.257 119.950 0.043 0.000 2.538 128 F HA 0.154 4.681 4.527 0.001 0.000 0.371 128 F C -1.931 173.891 175.800 0.036 0.000 1.087 128 F CA -2.359 55.665 58.000 0.041 0.000 1.250 128 F CB 0.641 39.671 39.000 0.050 0.000 1.110 128 F HN -0.141 nan 8.300 nan 0.000 0.570 129 P HA 0.131 nan 4.420 nan 0.000 0.282 129 P C -1.122 176.229 177.300 0.085 0.000 1.262 129 P CA -0.351 62.703 63.100 -0.076 0.000 0.773 129 P CB 1.183 32.767 31.700 -0.193 0.000 0.879 130 A N 4.178 127.065 122.820 0.112 0.000 3.048 130 A HA 0.226 4.546 4.320 0.000 0.000 0.264 130 A C 0.314 177.934 177.584 0.060 0.000 1.796 130 A CA -0.215 51.889 52.037 0.111 0.000 1.445 130 A CB -1.002 18.039 19.000 0.068 0.000 1.074 130 A HN 0.472 nan 8.150 nan 0.000 0.621 131 V N 1.710 121.663 119.914 0.066 0.000 2.472 131 V HA 0.681 4.801 4.120 0.000 0.000 0.290 131 V C 0.638 176.766 176.094 0.057 0.000 1.037 131 V CA -0.247 62.076 62.300 0.038 0.000 0.908 131 V CB 1.425 33.252 31.823 0.006 0.000 0.985 131 V HN 0.887 nan 8.190 nan 0.000 0.454 132 A N 4.263 127.111 122.820 0.048 0.000 2.371 132 A HA 0.362 4.682 4.320 0.000 0.000 0.257 132 A C 0.123 177.752 177.584 0.075 0.000 1.089 132 A CA -0.157 51.911 52.037 0.052 0.000 0.794 132 A CB 0.093 19.111 19.000 0.032 0.000 1.029 132 A HN 1.044 nan 8.150 nan 0.000 0.488 133 D N 0.479 120.925 120.400 0.077 0.000 2.488 133 D HA 0.036 4.676 4.640 0.000 0.000 0.238 133 D C 0.671 177.036 176.300 0.108 0.000 1.138 133 D CA 0.199 54.259 54.000 0.100 0.000 0.873 133 D CB 0.134 40.983 40.800 0.083 0.000 1.183 133 D HN 0.422 nan 8.370 nan 0.000 0.458 134 F N 2.829 122.787 119.950 0.014 0.000 2.186 134 F HA -0.061 4.467 4.527 0.000 0.000 0.299 134 F C 1.798 177.602 175.800 0.007 0.000 1.090 134 F CA 1.246 59.251 58.000 0.008 0.000 1.307 134 F CB 0.111 39.114 39.000 0.004 0.000 1.019 134 F HN 0.528 nan 8.300 nan 0.000 0.489 135 E N -0.437 119.743 120.200 -0.034 0.000 2.072 135 E HA -0.217 4.133 4.350 0.000 0.000 0.191 135 E C 2.347 178.851 176.600 -0.161 0.000 0.985 135 E CA 1.480 57.801 56.400 -0.131 0.000 0.801 135 E CB -0.497 29.212 29.700 0.014 0.000 0.750 135 E HN 0.444 nan 8.360 nan 0.000 0.452 136 C N 0.514 119.762 119.300 -0.088 0.000 2.453 136 C HA -0.100 4.360 4.460 0.000 0.000 0.277 136 C C 2.883 177.811 174.990 -0.103 0.000 1.262 136 C CA 1.150 60.128 59.018 -0.068 0.000 1.718 136 C CB -0.913 26.818 27.740 -0.016 0.000 2.031 136 C HN 0.514 nan 8.230 nan 0.000 0.480 137 T N 0.590 115.065 114.554 -0.131 0.000 2.684 137 T HA -0.182 4.168 4.350 0.000 0.000 0.267 137 T C 1.796 176.373 174.700 -0.205 0.000 1.036 137 T CA 2.229 64.245 62.100 -0.140 0.000 1.148 137 T CB -0.665 68.129 68.868 -0.124 0.000 0.863 137 T HN 0.580 nan 8.240 nan 0.000 0.436 138 T N 2.094 116.428 114.554 -0.366 0.000 2.635 138 T HA -0.152 4.198 4.350 0.000 0.000 0.267 138 T C 2.358 176.942 174.700 -0.194 0.000 1.040 138 T CA 1.473 63.360 62.100 -0.355 0.000 1.156 138 T CB -0.656 67.883 68.868 -0.548 0.000 0.863 138 T HN 0.467 nan 8.240 nan 0.000 0.430 139 A N 0.603 123.327 122.820 -0.160 0.000 1.972 139 A HA 0.054 4.374 4.320 0.000 0.000 0.219 139 A C 2.297 179.831 177.584 -0.083 0.000 1.169 139 A CA 1.134 53.110 52.037 -0.102 0.000 0.635 139 A CB -0.700 18.251 19.000 -0.081 0.000 0.810 139 A HN 0.484 nan 8.150 nan 0.000 0.446 140 L N -0.908 120.265 121.223 -0.083 0.000 2.072 140 L HA -0.108 4.232 4.340 0.000 0.000 0.205 140 L C 2.504 179.335 176.870 -0.065 0.000 1.079 140 L CA 0.775 55.577 54.840 -0.064 0.000 0.752 140 L CB -0.440 41.588 42.059 -0.052 0.000 0.906 140 L HN 0.220 nan 8.230 nan 0.000 0.436 141 V N -0.096 119.773 119.914 -0.075 0.000 2.343 141 V HA -0.281 3.839 4.120 0.000 0.000 0.247 141 V C 2.333 178.389 176.094 -0.063 0.000 1.051 141 V CA 1.868 64.129 62.300 -0.065 0.000 1.036 141 V CB -0.437 31.343 31.823 -0.071 0.000 0.654 141 V HN 0.461 nan 8.190 nan 0.000 0.451 142 E N -0.044 120.114 120.200 -0.070 0.000 2.152 142 E HA -0.100 4.250 4.350 0.000 0.000 0.192 142 E C 2.303 178.869 176.600 -0.056 0.000 0.983 142 E CA 1.041 57.406 56.400 -0.059 0.000 0.818 142 E CB -0.262 29.402 29.700 -0.060 0.000 0.758 142 E HN 0.606 nan 8.360 nan 0.000 0.467 143 A N 1.683 124.467 122.820 -0.061 0.000 1.877 143 A HA -0.113 4.207 4.320 0.000 0.000 0.216 143 A C 2.420 179.960 177.584 -0.074 0.000 1.186 143 A CA 1.633 53.632 52.037 -0.063 0.000 0.620 143 A CB -0.663 18.300 19.000 -0.063 0.000 0.822 143 A HN 0.287 nan 8.150 nan 0.000 0.443 144 A N -0.254 122.522 122.820 -0.074 0.000 1.883 144 A HA -0.218 4.102 4.320 0.000 0.000 0.217 144 A C 2.153 179.694 177.584 -0.071 0.000 1.186 144 A CA 2.123 54.111 52.037 -0.082 0.000 0.624 144 A CB -0.522 18.440 19.000 -0.063 0.000 0.822 144 A HN 0.536 nan 8.150 nan 0.000 0.444 145 K N 0.133 120.499 120.400 -0.056 0.000 2.147 145 K HA -0.150 4.170 4.320 0.000 0.000 0.205 145 K C 2.233 178.808 176.600 -0.041 0.000 1.049 145 K CA 1.662 57.922 56.287 -0.044 0.000 0.936 145 K CB -0.162 32.315 32.500 -0.039 0.000 0.722 145 K HN 0.645 nan 8.250 nan 0.000 0.446 146 S N 0.598 116.270 115.700 -0.047 0.000 2.453 146 S HA -0.095 4.375 4.470 0.000 0.000 0.231 146 S C 1.728 176.302 174.600 -0.044 0.000 1.005 146 S CA 0.786 58.962 58.200 -0.041 0.000 0.949 146 S CB -0.462 62.713 63.200 -0.040 0.000 0.774 146 S HN 0.515 nan 8.310 nan 0.000 0.510 147 I N -2.642 117.888 120.570 -0.066 0.000 3.928 147 I HA 0.600 4.770 4.170 0.000 0.000 0.335 147 I C 1.235 177.324 176.117 -0.045 0.000 1.325 147 I CA 0.097 61.354 61.300 -0.073 0.000 1.107 147 I CB -0.192 37.725 38.000 -0.139 0.000 1.014 147 I HN 0.293 nan 8.210 nan 0.000 0.400 148 G N 1.627 110.409 108.800 -0.030 0.000 2.153 148 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 148 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 148 G C 0.457 175.380 174.900 0.039 0.000 0.994 148 G CA 0.088 45.191 45.100 0.005 0.000 0.698 148 G HN 0.982 nan 8.290 nan 0.000 0.521 149 A N -0.005 122.826 122.820 0.018 0.000 2.445 149 A HA 0.649 4.969 4.320 0.000 0.000 0.242 149 A C 0.997 178.607 177.584 0.043 0.000 1.075 149 A CA 1.164 53.260 52.037 0.099 0.000 0.777 149 A CB 0.416 19.415 19.000 -0.003 0.000 1.013 149 A HN 1.709 nan 8.150 nan 0.000 0.493 150 T N 1.819 116.409 114.554 0.060 0.000 2.727 150 T HA 0.470 4.820 4.350 0.000 0.000 0.295 150 T C 0.010 174.667 174.700 -0.072 0.000 0.915 150 T CA 0.022 62.110 62.100 -0.019 0.000 1.066 150 T CB -0.628 68.244 68.868 0.006 0.000 0.891 150 T HN 0.598 nan 8.240 nan 0.000 0.516 151 T N 6.086 120.530 114.554 -0.183 0.000 2.856 151 T HA 0.472 4.822 4.350 0.000 0.000 0.283 151 T C -0.791 173.694 174.700 -0.359 0.000 1.008 151 T CA -0.746 61.262 62.100 -0.153 0.000 0.997 151 T CB 0.861 69.684 68.868 -0.076 0.000 0.992 151 T HN 0.696 nan 8.240 nan 0.000 0.454 152 H N 0.617 119.700 119.070 0.021 0.000 2.637 152 H HA 0.599 5.155 4.556 -0.000 0.000 0.363 152 H C -1.149 174.189 175.328 0.016 0.000 1.131 152 H CA -0.683 55.384 56.048 0.032 0.000 1.183 152 H CB 2.043 31.825 29.762 0.033 0.000 1.637 152 H HN 0.263 nan 8.280 nan 0.000 0.531 153 V N 2.136 122.125 119.914 0.124 0.000 2.443 153 V HA 0.643 4.763 4.120 0.000 0.000 0.293 153 V C 0.355 176.488 176.094 0.065 0.000 1.021 153 V CA -0.286 62.054 62.300 0.066 0.000 0.848 153 V CB 1.276 33.118 31.823 0.032 0.000 0.998 153 V HN 1.101 nan 8.190 nan 0.000 0.424 154 G N 3.309 112.136 108.800 0.045 0.000 2.450 154 G HA2 0.467 4.427 3.960 0.000 0.000 0.273 154 G HA3 0.467 4.427 3.960 0.000 0.000 0.273 154 G C -1.345 173.558 174.900 0.005 0.000 1.221 154 G CA -0.398 44.721 45.100 0.031 0.000 0.900 154 G HN 0.439 nan 8.290 nan 0.000 0.483 155 V N 0.728 120.636 119.914 -0.010 0.000 2.686 155 V HA 0.643 4.763 4.120 0.000 0.000 0.295 155 V C 0.310 176.357 176.094 -0.079 0.000 1.057 155 V CA 0.014 62.289 62.300 -0.041 0.000 1.012 155 V CB 1.393 33.191 31.823 -0.042 0.000 1.006 155 V HN 0.760 nan 8.190 nan 0.000 0.477 156 T N 3.006 117.498 114.554 -0.104 0.000 2.887 156 T HA 0.687 5.037 4.350 0.000 0.000 0.288 156 T C -0.281 174.293 174.700 -0.209 0.000 1.021 156 T CA -0.313 61.704 62.100 -0.138 0.000 1.000 156 T CB 1.718 70.537 68.868 -0.083 0.000 1.034 156 T HN 0.919 nan 8.240 nan 0.000 0.467 157 A N 1.817 124.463 122.820 -0.290 0.000 2.276 157 A HA 0.691 5.011 4.320 0.000 0.000 0.316 157 A C 0.127 177.659 177.584 -0.087 0.000 1.229 157 A CA -0.536 51.295 52.037 -0.342 0.000 0.851 157 A CB 0.685 19.296 19.000 -0.648 0.000 1.165 157 A HN 0.623 nan 8.150 nan 0.000 0.513 158 S N 1.848 117.509 115.700 -0.064 0.000 2.566 158 S HA 0.563 5.033 4.470 0.000 0.000 0.324 158 S C -0.383 174.231 174.600 0.025 0.000 1.081 158 S CA -0.336 57.863 58.200 -0.002 0.000 1.105 158 S CB 0.527 63.717 63.200 -0.018 0.000 0.981 158 S HN 0.953 nan 8.310 nan 0.000 0.464 159 S N 3.232 118.948 115.700 0.027 0.000 2.482 159 S HA 0.372 4.842 4.470 0.000 0.000 0.303 159 S C 0.324 174.908 174.600 -0.027 0.000 1.091 159 S CA -0.621 57.574 58.200 -0.008 0.000 1.057 159 S CB 1.238 64.379 63.200 -0.098 0.000 1.031 159 S HN 0.724 nan 8.310 nan 0.000 0.485 160 D N 2.106 122.492 120.400 -0.024 0.000 2.371 160 D HA 0.080 4.720 4.640 0.000 0.000 0.221 160 D C 0.761 177.041 176.300 -0.033 0.000 0.986 160 D CA 0.890 54.880 54.000 -0.018 0.000 0.899 160 D CB 0.176 40.976 40.800 0.000 0.000 0.902 160 D HN 0.699 nan 8.370 nan 0.000 0.530 161 T N -3.680 110.823 114.554 -0.084 0.000 2.907 161 T HA 0.280 4.630 4.350 0.000 0.000 0.292 161 T C 0.598 175.246 174.700 -0.086 0.000 1.043 161 T CA -0.886 61.179 62.100 -0.059 0.000 1.003 161 T CB 1.381 70.193 68.868 -0.094 0.000 1.084 161 T HN -0.158 nan 8.240 nan 0.000 0.483 162 F N 0.383 120.216 119.950 -0.195 0.000 2.234 162 F HA 0.159 4.686 4.527 0.000 0.000 0.296 162 F C 1.087 176.590 175.800 -0.494 0.000 1.089 162 F CA 0.816 58.590 58.000 -0.377 0.000 1.343 162 F CB -0.190 38.515 39.000 -0.491 0.000 1.040 162 F HN 0.707 nan 8.300 nan 0.000 0.498 163 Y N 0.422 120.660 120.300 -0.104 0.000 2.344 163 Y HA 0.130 4.680 4.550 -0.000 0.000 0.261 163 Y C -0.412 175.304 175.900 -0.307 0.000 1.080 163 Y CA 0.503 58.494 58.100 -0.181 0.000 1.151 163 Y CB -1.892 36.554 38.460 -0.023 0.000 1.059 163 Y HN -0.212 nan 8.280 nan 0.000 0.490 164 P HA -0.096 nan 4.420 nan 0.000 0.217 164 P C 1.423 178.459 177.300 -0.439 0.000 1.150 164 P CA 2.184 65.146 63.100 -0.231 0.000 0.832 164 P CB -0.170 31.447 31.700 -0.138 0.000 0.787 165 G N 0.073 108.503 108.800 -0.617 0.000 2.484 165 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 165 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 165 G C 1.345 175.853 174.900 -0.653 0.000 1.130 165 G CA 0.197 44.694 45.100 -1.005 0.000 0.784 165 G HN 0.366 nan 8.290 nan 0.000 0.543 166 Q N -0.200 119.163 119.800 -0.728 0.000 2.212 166 Q HA 0.199 4.539 4.340 0.000 0.000 0.213 166 Q C 0.009 175.644 176.000 -0.607 0.000 0.874 166 Q CA -0.279 54.822 55.803 -1.171 0.000 0.965 166 Q CB 0.316 28.276 28.738 -1.295 0.000 1.074 166 Q HN 0.536 nan 8.270 nan 0.000 0.473 167 E N 1.714 121.702 120.200 -0.353 0.000 2.238 167 E HA -0.241 4.109 4.350 0.000 0.000 0.219 167 E C -0.849 175.538 176.600 -0.354 0.000 1.275 167 E CA 0.193 56.423 56.400 -0.284 0.000 0.714 167 E CB -0.365 29.321 29.700 -0.024 0.000 1.154 167 E HN 0.377 nan 8.360 nan 0.000 0.363 168 R N -0.083 120.204 120.500 -0.355 0.000 2.308 168 R HA 0.162 4.502 4.340 0.000 0.000 0.305 168 R C 0.365 176.488 176.300 -0.295 0.000 1.053 168 R CA -0.088 55.889 56.100 -0.205 0.000 0.957 168 R CB 0.448 30.693 30.300 -0.092 0.000 1.022 168 R HN 0.197 nan 8.270 nan 0.000 0.461 169 Y N -0.506 119.823 120.300 0.048 0.000 2.442 169 Y HA 0.031 4.581 4.550 -0.000 0.000 0.250 169 Y C 0.704 176.631 175.900 0.044 0.000 1.113 169 Y CA -0.099 58.026 58.100 0.041 0.000 1.273 169 Y CB 0.464 38.940 38.460 0.026 0.000 1.138 169 Y HN 0.498 nan 8.280 nan 0.000 0.522 170 D N 1.623 122.133 120.400 0.185 0.000 2.608 170 D HA 0.108 4.748 4.640 0.000 0.000 0.224 170 D C -0.076 176.285 176.300 0.102 0.000 1.123 170 D CA 0.245 54.328 54.000 0.138 0.000 1.030 170 D CB -0.222 40.660 40.800 0.136 0.000 1.093 170 D HN 0.254 nan 8.370 nan 0.000 0.497 171 T N -1.971 112.616 114.554 0.054 0.000 2.838 171 T HA 0.169 4.519 4.350 0.000 0.000 0.292 171 T C 1.025 175.732 174.700 0.011 0.000 1.113 171 T CA -0.848 61.238 62.100 -0.024 0.000 1.008 171 T CB 0.527 69.362 68.868 -0.056 0.000 1.259 171 T HN 0.155 nan 8.240 nan 0.000 0.520 172 Y N 1.609 121.843 120.300 -0.110 0.000 2.081 172 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 172 Y C 2.706 178.586 175.900 -0.033 0.000 1.163 172 Y CA 2.755 60.813 58.100 -0.070 0.000 1.135 172 Y CB -0.266 38.143 38.460 -0.086 0.000 0.970 172 Y HN 0.757 nan 8.280 nan 0.000 0.498 173 S N -1.319 114.278 115.700 -0.171 0.000 2.458 173 S HA 0.184 4.654 4.470 0.000 0.000 0.223 173 S C 1.820 176.356 174.600 -0.107 0.000 1.019 173 S CA 0.556 58.623 58.200 -0.221 0.000 0.937 173 S CB -0.135 63.032 63.200 -0.054 0.000 0.788 173 S HN 0.984 nan 8.310 nan 0.000 0.511 174 G N 2.208 110.993 108.800 -0.026 0.000 2.184 174 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 174 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 174 G C 0.088 175.089 174.900 0.169 0.000 0.975 174 G CA 0.459 45.596 45.100 0.061 0.000 0.642 174 G HN 0.987 nan 8.290 nan 0.000 0.536 175 R N -1.466 119.106 120.500 0.119 0.000 2.912 175 R HA 0.859 5.199 4.340 0.000 0.000 0.262 175 R C -1.389 174.963 176.300 0.087 0.000 1.057 175 R CA -0.868 55.336 56.100 0.173 0.000 0.981 175 R CB 2.016 32.381 30.300 0.108 0.000 1.201 175 R HN 0.354 nan 8.270 nan 0.000 0.484 176 V N 1.255 121.245 119.914 0.126 0.000 2.686 176 V HA 0.232 4.352 4.120 0.000 0.000 0.306 176 V C -0.233 175.942 176.094 0.135 0.000 1.065 176 V CA -1.046 61.286 62.300 0.053 0.000 0.894 176 V CB 1.958 33.727 31.823 -0.089 0.000 1.004 176 V HN 0.641 nan 8.190 nan 0.000 0.424 177 V N 5.629 125.637 119.914 0.158 0.000 2.763 177 V HA 0.083 4.203 4.120 0.000 0.000 0.306 177 V C 1.873 178.079 176.094 0.186 0.000 1.059 177 V CA 0.730 63.137 62.300 0.177 0.000 1.138 177 V CB 0.933 32.886 31.823 0.217 0.000 0.940 177 V HN 0.962 nan 8.190 nan 0.000 0.489 178 R N 3.433 124.011 120.500 0.129 0.000 2.159 178 R HA -0.296 4.045 4.340 0.000 0.000 0.252 178 R C 1.940 178.272 176.300 0.054 0.000 1.144 178 R CA 2.897 59.048 56.100 0.085 0.000 0.961 178 R CB -0.652 29.685 30.300 0.062 0.000 0.877 178 R HN 1.000 nan 8.270 nan 0.000 0.444 179 H N -1.234 117.814 119.070 -0.037 0.000 2.387 179 H HA -0.145 4.411 4.556 0.000 0.000 0.299 179 H C 1.258 176.368 175.328 -0.364 0.000 1.099 179 H CA 2.435 58.353 56.048 -0.218 0.000 1.315 179 H CB -0.105 29.477 29.762 -0.300 0.000 1.380 179 H HN 0.273 nan 8.280 nan 0.000 0.513 180 F N -0.087 119.929 119.950 0.109 0.000 2.721 180 F HA 0.219 4.747 4.527 0.001 0.000 0.301 180 F C 0.911 176.718 175.800 0.011 0.000 1.096 180 F CA -0.226 57.811 58.000 0.060 0.000 1.308 180 F CB 0.327 39.389 39.000 0.105 0.000 1.086 180 F HN -0.172 nan 8.300 nan 0.000 0.587 181 K N 0.627 121.117 120.400 0.151 0.000 2.451 181 K HA 0.203 4.523 4.320 0.000 0.000 0.280 181 K C 1.213 177.843 176.600 0.051 0.000 1.020 181 K CA 0.912 57.285 56.287 0.142 0.000 1.008 181 K CB 0.323 32.898 32.500 0.124 0.000 0.917 181 K HN 0.369 nan 8.250 nan 0.000 0.478 182 G N 1.675 110.520 108.800 0.075 0.000 2.189 182 G HA2 -0.355 3.605 3.960 0.000 0.000 0.267 182 G HA3 -0.355 3.605 3.960 0.000 0.000 0.267 182 G C 0.941 175.780 174.900 -0.102 0.000 0.975 182 G CA 0.983 46.077 45.100 -0.010 0.000 0.644 182 G HN 0.694 nan 8.290 nan 0.000 0.537 183 S N -0.578 115.068 115.700 -0.089 0.000 2.371 183 S HA 0.052 4.522 4.470 0.000 0.000 0.224 183 S C 2.272 176.673 174.600 -0.332 0.000 1.029 183 S CA 1.627 59.640 58.200 -0.313 0.000 0.978 183 S CB -0.328 62.848 63.200 -0.041 0.000 0.833 183 S HN 0.674 nan 8.310 nan 0.000 0.466 184 M N 1.724 121.376 119.600 0.087 0.000 2.106 184 M HA -0.178 4.302 4.480 0.000 0.000 0.259 184 M C 2.360 178.706 176.300 0.077 0.000 1.068 184 M CA 2.219 57.666 55.300 0.245 0.000 1.100 184 M CB -0.288 32.492 32.600 0.301 0.000 1.351 184 M HN 0.541 nan 8.290 nan 0.000 0.404 185 E N -0.358 119.844 120.200 0.002 0.000 2.106 185 E HA -0.210 4.140 4.350 0.000 0.000 0.192 185 E C 1.806 178.364 176.600 -0.070 0.000 0.984 185 E CA 1.101 57.491 56.400 -0.016 0.000 0.806 185 E CB 0.044 29.734 29.700 -0.018 0.000 0.750 185 E HN 0.532 nan 8.360 nan 0.000 0.458 186 E N 0.010 120.086 120.200 -0.206 0.000 2.031 186 E HA -0.189 4.161 4.350 0.000 0.000 0.193 186 E C 1.859 178.394 176.600 -0.109 0.000 0.994 186 E CA 1.224 57.464 56.400 -0.268 0.000 0.800 186 E CB -0.404 28.962 29.700 -0.558 0.000 0.752 186 E HN 0.505 nan 8.360 nan 0.000 0.447 187 W N 1.579 122.877 121.300 -0.004 0.000 2.338 187 W HA -0.183 4.476 4.660 -0.000 0.000 0.304 187 W C 2.609 179.096 176.519 -0.053 0.000 1.212 187 W CA 0.300 57.621 57.345 -0.040 0.000 1.264 187 W CB -0.321 29.083 29.460 -0.093 0.000 1.142 187 W HN 0.177 nan 8.180 nan 0.000 0.512 188 Q N 0.290 120.189 119.800 0.165 0.000 2.061 188 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 188 Q C 2.473 178.514 176.000 0.068 0.000 0.984 188 Q CA 1.927 57.779 55.803 0.083 0.000 0.846 188 Q CB -0.594 28.177 28.738 0.056 0.000 0.902 188 Q HN 0.337 nan 8.270 nan 0.000 0.421 189 A N 0.124 122.974 122.820 0.051 0.000 2.066 189 A HA -0.080 4.240 4.320 0.000 0.000 0.218 189 A C 1.775 179.390 177.584 0.051 0.000 1.157 189 A CA 0.921 52.979 52.037 0.036 0.000 0.670 189 A CB -0.249 18.756 19.000 0.009 0.000 0.804 189 A HN 0.303 nan 8.150 nan 0.000 0.453 190 M N -1.197 118.455 119.600 0.085 0.000 2.561 190 M HA 0.170 4.650 4.480 0.000 0.000 0.238 190 M C 1.284 177.635 176.300 0.085 0.000 1.131 190 M CA 0.768 56.128 55.300 0.100 0.000 1.046 190 M CB 0.272 32.974 32.600 0.170 0.000 1.532 190 M HN 0.588 nan 8.290 nan 0.000 0.497 191 G N 0.674 109.520 108.800 0.076 0.000 2.143 191 G HA2 -0.201 3.759 3.960 0.000 0.000 0.249 191 G HA3 -0.201 3.759 3.960 0.000 0.000 0.249 191 G C 0.048 174.974 174.900 0.042 0.000 0.981 191 G CA -0.227 44.910 45.100 0.063 0.000 0.665 191 G HN 0.307 nan 8.290 nan 0.000 0.528 192 V N 1.620 121.555 119.914 0.034 0.000 2.585 192 V HA 0.211 4.331 4.120 0.000 0.000 0.296 192 V C 1.845 177.893 176.094 -0.077 0.000 1.035 192 V CA 1.058 63.334 62.300 -0.041 0.000 1.084 192 V CB 1.245 33.016 31.823 -0.087 0.000 0.953 192 V HN 0.404 nan 8.190 nan 0.000 0.483 193 M N 3.238 122.778 119.600 -0.101 0.000 2.287 193 M HA 0.105 4.585 4.480 0.000 0.000 0.266 193 M C 0.628 176.827 176.300 -0.168 0.000 1.079 193 M CA 0.997 56.223 55.300 -0.124 0.000 1.146 193 M CB 0.010 32.553 32.600 -0.095 0.000 1.374 193 M HN 0.949 nan 8.290 nan 0.000 0.435 194 N N -1.549 117.031 118.700 -0.200 0.000 3.046 194 N HA 0.169 4.909 4.740 0.000 0.000 0.243 194 N C -1.974 173.377 175.510 -0.265 0.000 1.452 194 N CA -0.673 52.261 53.050 -0.192 0.000 0.882 194 N CB 1.138 39.566 38.487 -0.100 0.000 1.425 194 N HN 0.005 nan 8.380 nan 0.000 0.517 195 Y N -0.344 119.907 120.300 -0.082 0.000 2.360 195 Y HA 0.434 4.984 4.550 0.000 0.000 0.337 195 Y C 0.387 176.238 175.900 -0.083 0.000 1.039 195 Y CA -0.281 57.759 58.100 -0.100 0.000 1.109 195 Y CB 1.640 40.025 38.460 -0.124 0.000 1.201 195 Y HN 0.776 nan 8.280 nan 0.000 0.458 196 E N 0.416 120.683 120.200 0.111 0.000 2.391 196 E HA 0.477 4.827 4.350 0.000 0.000 0.256 196 E C -0.875 175.752 176.600 0.044 0.000 0.975 196 E CA -0.746 55.691 56.400 0.062 0.000 0.881 196 E CB 1.172 30.893 29.700 0.034 0.000 1.728 196 E HN 0.510 nan 8.360 nan 0.000 0.446 197 M N -0.815 118.803 119.600 0.030 0.000 2.260 197 M HA 0.306 4.786 4.480 0.000 0.000 0.326 197 M C 0.073 176.378 176.300 0.007 0.000 0.930 197 M CA 0.261 55.572 55.300 0.019 0.000 1.051 197 M CB 0.712 33.329 32.600 0.029 0.000 1.748 197 M HN 0.504 nan 8.290 nan 0.000 0.606 198 E N -0.356 119.846 120.200 0.004 0.000 2.508 198 E HA 0.068 4.418 4.350 0.000 0.000 0.217 198 E C 1.805 178.395 176.600 -0.017 0.000 0.896 198 E CA 0.569 56.965 56.400 -0.007 0.000 1.118 198 E CB 0.418 30.114 29.700 -0.005 0.000 1.133 198 E HN 0.310 nan 8.360 nan 0.000 0.526 199 S N 0.702 116.394 115.700 -0.013 0.000 2.402 199 S HA -0.066 4.404 4.470 0.000 0.000 0.229 199 S C 2.193 176.781 174.600 -0.020 0.000 1.021 199 S CA 0.892 59.082 58.200 -0.017 0.000 0.974 199 S CB -0.182 63.010 63.200 -0.013 0.000 0.800 199 S HN 0.218 nan 8.310 nan 0.000 0.484 200 A N 1.614 124.427 122.820 -0.013 0.000 1.933 200 A HA -0.006 4.314 4.320 0.000 0.000 0.218 200 A C 2.398 179.981 177.584 -0.003 0.000 1.175 200 A CA 2.024 54.061 52.037 0.000 0.000 0.628 200 A CB -1.532 17.474 19.000 0.010 0.000 0.814 200 A HN 0.574 nan 8.150 nan 0.000 0.444 201 T N -0.013 114.530 114.554 -0.019 0.000 2.732 201 T HA -0.087 4.263 4.350 0.000 0.000 0.261 201 T C 1.875 176.494 174.700 -0.135 0.000 1.040 201 T CA 1.386 63.461 62.100 -0.043 0.000 1.145 201 T CB -0.438 68.414 68.868 -0.027 0.000 0.866 201 T HN 0.329 nan 8.240 nan 0.000 0.427 202 L N 1.268 122.415 121.223 -0.128 0.000 1.971 202 L HA -0.065 4.275 4.340 0.000 0.000 0.215 202 L C 2.219 178.994 176.870 -0.157 0.000 1.072 202 L CA 1.779 56.510 54.840 -0.182 0.000 0.758 202 L CB -0.864 41.122 42.059 -0.122 0.000 0.889 202 L HN 0.252 nan 8.230 nan 0.000 0.433 203 L N -1.328 119.852 121.223 -0.073 0.000 2.046 203 L HA -0.205 4.135 4.340 0.000 0.000 0.208 203 L C 2.381 179.247 176.870 -0.007 0.000 1.077 203 L CA 1.786 56.613 54.840 -0.021 0.000 0.747 203 L CB -1.051 41.015 42.059 0.013 0.000 0.896 203 L HN 0.325 nan 8.230 nan 0.000 0.432 204 T N 0.449 114.994 114.554 -0.015 0.000 2.746 204 T HA -0.204 4.146 4.350 0.000 0.000 0.267 204 T C 1.818 176.423 174.700 -0.158 0.000 1.039 204 T CA 1.864 63.972 62.100 0.013 0.000 1.142 204 T CB -0.194 68.702 68.868 0.046 0.000 0.866 204 T HN 0.448 nan 8.240 nan 0.000 0.444 205 M N -0.307 119.068 119.600 -0.374 0.000 2.394 205 M HA 0.066 4.546 4.480 0.000 0.000 0.264 205 M C 2.121 178.164 176.300 -0.429 0.000 1.073 205 M CA 1.233 56.071 55.300 -0.769 0.000 1.111 205 M CB -0.846 30.814 32.600 -1.566 0.000 1.401 205 M HN 0.159 nan 8.290 nan 0.000 0.448 206 C N 1.285 120.437 119.300 -0.247 0.000 2.522 206 C HA 0.252 4.712 4.460 0.000 0.000 0.280 206 C C 3.215 178.204 174.990 -0.001 0.000 1.303 206 C CA 0.945 59.903 59.018 -0.101 0.000 1.709 206 C CB -0.854 26.865 27.740 -0.035 0.000 2.071 206 C HN 0.745 nan 8.230 nan 0.000 0.492 207 A N 1.005 123.856 122.820 0.052 0.000 2.070 207 A HA -0.106 4.214 4.320 0.000 0.000 0.220 207 A C 2.105 179.810 177.584 0.202 0.000 1.159 207 A CA 2.009 54.149 52.037 0.171 0.000 0.656 207 A CB -0.518 18.652 19.000 0.283 0.000 0.800 207 A HN 0.713 nan 8.150 nan 0.000 0.453 208 S N -1.922 113.776 115.700 -0.004 0.000 2.556 208 S HA 0.148 4.618 4.470 0.000 0.000 0.216 208 S C 0.980 175.549 174.600 -0.053 0.000 0.970 208 S CA 0.221 58.324 58.200 -0.162 0.000 0.912 208 S CB 0.082 62.981 63.200 -0.501 0.000 0.790 208 S HN 0.634 nan 8.310 nan 0.000 0.504 209 Q N 0.207 119.998 119.800 -0.015 0.000 2.086 209 Q HA 0.372 4.712 4.340 0.000 0.000 0.220 209 Q C 0.787 176.811 176.000 0.041 0.000 0.792 209 Q CA 0.105 55.916 55.803 0.013 0.000 1.062 209 Q CB 1.099 29.834 28.738 -0.004 0.000 1.198 209 Q HN 0.623 nan 8.270 nan 0.000 0.466 210 G N 1.178 110.012 108.800 0.057 0.000 2.159 210 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 210 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 210 G C 0.032 174.976 174.900 0.074 0.000 0.977 210 G CA 0.095 45.234 45.100 0.065 0.000 0.652 210 G HN 0.262 nan 8.290 nan 0.000 0.531 211 L N 0.079 121.355 121.223 0.089 0.000 2.343 211 L HA 0.629 4.969 4.340 0.000 0.000 0.275 211 L C 1.045 177.996 176.870 0.135 0.000 1.056 211 L CA -1.043 53.878 54.840 0.135 0.000 0.804 211 L CB 1.052 43.250 42.059 0.231 0.000 1.203 211 L HN 0.033 nan 8.230 nan 0.000 0.440 212 R N 1.744 122.323 120.500 0.132 0.000 2.297 212 R HA 0.755 5.095 4.340 0.000 0.000 0.308 212 R C -0.682 175.713 176.300 0.157 0.000 1.029 212 R CA -0.442 55.723 56.100 0.109 0.000 0.929 212 R CB 1.523 31.859 30.300 0.059 0.000 1.046 212 R HN 0.751 nan 8.270 nan 0.000 0.461 213 A N 1.372 124.266 122.820 0.123 0.000 2.515 213 A HA 0.797 5.117 4.320 0.000 0.000 0.298 213 A C -0.856 176.770 177.584 0.069 0.000 1.059 213 A CA -0.637 51.475 52.037 0.125 0.000 0.698 213 A CB 2.247 21.310 19.000 0.106 0.000 1.289 213 A HN 0.763 nan 8.150 nan 0.000 0.404 214 G N 0.600 109.434 108.800 0.057 0.000 2.660 214 G HA2 0.627 4.587 3.960 0.000 0.000 0.294 214 G HA3 0.627 4.587 3.960 0.000 0.000 0.294 214 G C -1.260 173.654 174.900 0.024 0.000 1.369 214 G CA -0.455 44.660 45.100 0.025 0.000 0.912 214 G HN 0.569 nan 8.290 nan 0.000 0.479 215 M N 1.493 121.099 119.600 0.010 0.000 2.327 215 M HA 0.576 5.056 4.480 0.000 0.000 0.298 215 M C -1.466 174.835 176.300 0.002 0.000 1.065 215 M CA -0.800 54.505 55.300 0.008 0.000 0.916 215 M CB 1.804 34.407 32.600 0.005 0.000 1.630 215 M HN 0.482 nan 8.290 nan 0.000 0.442 216 V N 3.074 122.990 119.914 0.003 0.000 3.007 216 V HA 1.014 5.134 4.120 0.000 0.000 0.311 216 V C -1.640 174.458 176.094 0.007 0.000 1.120 216 V CA -0.262 62.039 62.300 0.002 0.000 0.980 216 V CB 2.130 33.950 31.823 -0.006 0.000 1.033 216 V HN 1.015 nan 8.190 nan 0.000 0.429 217 A N 3.320 126.147 122.820 0.013 0.000 2.589 217 A HA 0.869 5.190 4.320 0.000 0.000 0.296 217 A C -0.352 177.248 177.584 0.027 0.000 1.062 217 A CA -0.104 51.943 52.037 0.017 0.000 0.686 217 A CB 1.671 20.679 19.000 0.013 0.000 1.282 217 A HN 1.683 nan 8.150 nan 0.000 0.404 218 G N -0.010 108.808 108.800 0.030 0.000 2.348 218 G HA2 0.533 4.493 3.960 0.000 0.000 0.312 218 G HA3 0.533 4.493 3.960 0.000 0.000 0.312 218 G C -0.560 174.357 174.900 0.028 0.000 1.126 218 G CA -0.367 44.757 45.100 0.041 0.000 0.865 218 G HN 0.988 nan 8.290 nan 0.000 0.474 219 V N 3.853 123.782 119.914 0.025 0.000 2.389 219 V HA 0.108 4.228 4.120 0.000 0.000 0.264 219 V C 1.346 177.445 176.094 0.009 0.000 1.049 219 V CA -0.090 62.215 62.300 0.008 0.000 0.932 219 V CB 0.612 32.428 31.823 -0.010 0.000 1.011 219 V HN 0.764 nan 8.190 nan 0.000 0.475 220 I N 3.356 123.933 120.570 0.013 0.000 3.854 220 I HA 0.428 4.598 4.170 0.000 0.000 0.312 220 I C 0.417 176.542 176.117 0.014 0.000 1.273 220 I CA 0.502 61.811 61.300 0.014 0.000 1.298 220 I CB 0.813 38.826 38.000 0.021 0.000 1.071 220 I HN 0.431 nan 8.210 nan 0.000 0.428 221 V N 1.034 120.955 119.914 0.012 0.000 3.147 221 V HA 0.477 4.598 4.120 0.000 0.000 0.306 221 V C -1.761 174.331 176.094 -0.005 0.000 1.209 221 V CA -0.660 61.646 62.300 0.009 0.000 1.023 221 V CB 2.455 34.291 31.823 0.022 0.000 1.059 221 V HN 0.337 nan 8.190 nan 0.000 0.435 222 N N 3.274 121.971 118.700 -0.006 0.000 2.483 222 N HA 0.377 5.117 4.740 0.000 0.000 0.267 222 N C 0.427 175.938 175.510 0.001 0.000 0.998 222 N CA -0.592 52.448 53.050 -0.016 0.000 0.918 222 N CB 1.645 40.115 38.487 -0.028 0.000 1.215 222 N HN 0.591 nan 8.380 nan 0.000 0.500 223 R N 0.786 121.293 120.500 0.011 0.000 2.357 223 R HA -0.031 4.309 4.340 0.000 0.000 0.202 223 R C 1.143 177.465 176.300 0.037 0.000 1.047 223 R CA 0.658 56.777 56.100 0.031 0.000 1.034 223 R CB -0.702 29.638 30.300 0.066 0.000 0.875 223 R HN 0.601 nan 8.270 nan 0.000 0.473 224 T N -2.025 112.542 114.554 0.021 0.000 3.169 224 T HA 0.036 4.386 4.350 0.000 0.000 0.250 224 T C 1.209 175.922 174.700 0.022 0.000 1.111 224 T CA 0.111 62.225 62.100 0.024 0.000 1.010 224 T CB 0.146 69.023 68.868 0.015 0.000 0.984 224 T HN 0.356 nan 8.240 nan 0.000 0.537 225 Q N -0.982 118.830 119.800 0.021 0.000 1.982 225 Q HA 0.328 4.668 4.340 0.000 0.000 0.208 225 Q C -0.030 175.985 176.000 0.026 0.000 0.751 225 Q CA -0.314 55.502 55.803 0.021 0.000 0.914 225 Q CB 0.675 29.422 28.738 0.016 0.000 1.207 225 Q HN 0.476 nan 8.270 nan 0.000 0.433 226 Q N -0.193 119.624 119.800 0.028 0.000 2.391 226 Q HA 0.307 4.647 4.340 0.000 0.000 0.279 226 Q C -0.562 175.457 176.000 0.031 0.000 1.028 226 Q CA -0.152 55.670 55.803 0.032 0.000 0.836 226 Q CB 2.677 31.432 28.738 0.028 0.000 1.414 226 Q HN 0.099 nan 8.270 nan 0.000 0.397 227 E N 0.963 121.187 120.200 0.040 0.000 2.094 227 E HA 0.131 4.481 4.350 0.000 0.000 0.193 227 E C 0.112 176.733 176.600 0.035 0.000 0.950 227 E CA 0.303 56.718 56.400 0.025 0.000 0.842 227 E CB 0.564 30.296 29.700 0.053 0.000 0.816 227 E HN 0.368 nan 8.360 nan 0.000 0.465 228 I N 3.603 124.221 120.570 0.079 0.000 2.337 228 I HA 0.171 4.341 4.170 0.000 0.000 0.291 228 I C -2.209 173.955 176.117 0.079 0.000 1.046 228 I CA -2.782 58.585 61.300 0.112 0.000 1.324 228 I CB 0.022 38.098 38.000 0.127 0.000 1.409 228 I HN -0.112 nan 8.210 nan 0.000 0.494 229 P HA -0.017 nan 4.420 nan 0.000 0.266 229 P C 0.115 177.439 177.300 0.041 0.000 1.186 229 P CA 0.128 63.261 63.100 0.055 0.000 0.767 229 P CB 0.451 32.188 31.700 0.062 0.000 0.820 230 N N 0.748 119.465 118.700 0.028 0.000 2.479 230 N HA 0.063 4.803 4.740 0.000 0.000 0.257 230 N C 1.235 176.754 175.510 0.015 0.000 1.232 230 N CA 0.026 53.088 53.050 0.020 0.000 0.920 230 N CB 0.824 39.319 38.487 0.014 0.000 1.105 230 N HN 0.374 nan 8.380 nan 0.000 0.444 231 A N 2.469 125.296 122.820 0.012 0.000 1.929 231 A HA -0.151 4.169 4.320 0.000 0.000 0.216 231 A C 1.453 179.038 177.584 0.001 0.000 1.176 231 A CA 1.308 53.349 52.037 0.006 0.000 0.628 231 A CB -0.211 18.792 19.000 0.004 0.000 0.816 231 A HN 0.888 nan 8.150 nan 0.000 0.444 232 E N -0.340 119.861 120.200 0.001 0.000 2.451 232 E HA 0.069 4.419 4.350 0.000 0.000 0.194 232 E C 0.018 176.614 176.600 -0.006 0.000 1.027 232 E CA 0.629 57.027 56.400 -0.003 0.000 0.914 232 E CB -0.212 29.486 29.700 -0.003 0.000 1.054 232 E HN 0.357 nan 8.360 nan 0.000 0.461 233 T N -0.673 113.879 114.554 -0.004 0.000 3.296 233 T HA 0.336 4.686 4.350 0.000 0.000 0.285 233 T C 0.534 175.230 174.700 -0.005 0.000 1.014 233 T CA -0.437 61.659 62.100 -0.008 0.000 0.920 233 T CB -0.099 68.765 68.868 -0.007 0.000 1.143 233 T HN 0.109 nan 8.240 nan 0.000 0.522 234 M N 0.764 120.362 119.600 -0.004 0.000 2.756 234 M HA 0.439 4.919 4.480 0.000 0.000 0.320 234 M C 1.397 177.693 176.300 -0.007 0.000 1.245 234 M CA -0.004 55.294 55.300 -0.003 0.000 0.972 234 M CB 0.260 32.858 32.600 -0.003 0.000 1.327 234 M HN 0.060 nan 8.290 nan 0.000 0.505 235 K N -0.644 119.751 120.400 -0.009 0.000 2.625 235 K HA 0.115 4.435 4.320 0.000 0.000 0.202 235 K C 1.465 178.059 176.600 -0.009 0.000 1.412 235 K CA 0.309 56.590 56.287 -0.010 0.000 0.989 235 K CB 0.574 33.066 32.500 -0.013 0.000 1.682 235 K HN 0.141 nan 8.250 nan 0.000 0.496 236 Q N 0.260 120.048 119.800 -0.019 0.000 2.224 236 Q HA -0.027 4.314 4.340 0.000 0.000 0.203 236 Q C 1.488 177.471 176.000 -0.029 0.000 0.970 236 Q CA 1.663 57.445 55.803 -0.035 0.000 0.865 236 Q CB -0.006 28.692 28.738 -0.065 0.000 0.922 236 Q HN 0.176 nan 8.270 nan 0.000 0.445 237 T N 0.546 115.094 114.554 -0.012 0.000 2.809 237 T HA -0.116 4.234 4.350 0.000 0.000 0.260 237 T C 1.591 176.322 174.700 0.050 0.000 1.039 237 T CA 0.982 63.093 62.100 0.018 0.000 1.141 237 T CB -0.139 68.736 68.868 0.010 0.000 0.869 237 T HN 0.335 nan 8.240 nan 0.000 0.437 238 E N 0.970 121.185 120.200 0.026 0.000 2.118 238 E HA -0.179 4.171 4.350 0.000 0.000 0.195 238 E C 2.331 178.949 176.600 0.029 0.000 0.992 238 E CA 1.454 57.867 56.400 0.020 0.000 0.804 238 E CB -0.079 29.622 29.700 0.002 0.000 0.741 238 E HN 0.473 nan 8.360 nan 0.000 0.458 239 S N -0.906 114.817 115.700 0.039 0.000 2.436 239 S HA -0.136 4.334 4.470 0.000 0.000 0.228 239 S C 1.934 176.590 174.600 0.093 0.000 1.014 239 S CA 0.634 58.860 58.200 0.043 0.000 0.950 239 S CB -0.347 62.872 63.200 0.032 0.000 0.784 239 S HN 0.426 nan 8.310 nan 0.000 0.504 240 H N 0.430 119.493 119.070 -0.012 0.000 2.353 240 H HA 0.022 4.578 4.556 -0.000 0.000 0.300 240 H C 2.334 177.656 175.328 -0.010 0.000 1.090 240 H CA 1.305 57.347 56.048 -0.010 0.000 1.327 240 H CB -0.123 29.636 29.762 -0.005 0.000 1.383 240 H HN 0.620 nan 8.280 nan 0.000 0.508 241 A N 0.128 122.992 122.820 0.072 0.000 1.970 241 A HA -0.047 4.273 4.320 0.000 0.000 0.216 241 A C 2.615 180.190 177.584 -0.014 0.000 1.170 241 A CA 0.778 52.822 52.037 0.012 0.000 0.645 241 A CB -0.514 18.504 19.000 0.029 0.000 0.816 241 A HN 0.241 nan 8.150 nan 0.000 0.447 242 V N 0.209 120.120 119.914 -0.006 0.000 2.407 242 V HA -0.265 3.855 4.120 0.000 0.000 0.248 242 V C 2.432 178.506 176.094 -0.033 0.000 1.055 242 V CA 2.381 64.670 62.300 -0.019 0.000 1.049 242 V CB -0.573 31.238 31.823 -0.020 0.000 0.662 242 V HN 0.560 nan 8.190 nan 0.000 0.455 243 K N -0.308 120.067 120.400 -0.042 0.000 2.097 243 K HA -0.066 4.254 4.320 0.000 0.000 0.205 243 K C 1.985 178.541 176.600 -0.074 0.000 1.050 243 K CA 1.398 57.650 56.287 -0.059 0.000 0.938 243 K CB -0.248 32.208 32.500 -0.074 0.000 0.718 243 K HN 0.382 nan 8.250 nan 0.000 0.442 244 I N 0.222 120.736 120.570 -0.092 0.000 2.179 244 I HA -0.258 3.913 4.170 0.000 0.000 0.242 244 I C 2.254 178.337 176.117 -0.056 0.000 1.088 244 I CA 0.947 62.195 61.300 -0.086 0.000 1.357 244 I CB -0.160 37.784 38.000 -0.094 0.000 1.051 244 I HN -0.012 nan 8.210 nan 0.000 0.409 245 V N 0.205 120.094 119.914 -0.042 0.000 2.667 245 V HA -0.151 3.969 4.120 0.000 0.000 0.252 245 V C 2.215 178.293 176.094 -0.028 0.000 1.065 245 V CA 1.304 63.587 62.300 -0.029 0.000 1.083 245 V CB 0.296 32.109 31.823 -0.016 0.000 0.692 245 V HN 0.209 nan 8.190 nan 0.000 0.468 246 V N -0.047 119.848 119.914 -0.031 0.000 2.488 246 V HA -0.121 3.999 4.120 0.000 0.000 0.246 246 V C 2.449 178.525 176.094 -0.030 0.000 1.046 246 V CA 1.942 64.226 62.300 -0.028 0.000 1.053 246 V CB -0.378 31.429 31.823 -0.027 0.000 0.679 246 V HN 0.638 nan 8.190 nan 0.000 0.458 247 E N 1.065 121.242 120.200 -0.038 0.000 2.152 247 E HA -0.086 4.264 4.350 0.000 0.000 0.192 247 E C 2.075 178.652 176.600 -0.039 0.000 0.983 247 E CA 1.459 57.836 56.400 -0.039 0.000 0.818 247 E CB -0.343 29.328 29.700 -0.048 0.000 0.758 247 E HN 0.478 nan 8.360 nan 0.000 0.467 248 A N 0.904 123.699 122.820 -0.042 0.000 1.898 248 A HA 0.041 4.361 4.320 0.000 0.000 0.216 248 A C 2.459 180.021 177.584 -0.037 0.000 1.181 248 A CA 1.777 53.788 52.037 -0.043 0.000 0.620 248 A CB -1.018 17.955 19.000 -0.044 0.000 0.819 248 A HN 0.373 nan 8.150 nan 0.000 0.442 249 A N -0.042 122.759 122.820 -0.031 0.000 1.948 249 A HA -0.234 4.086 4.320 0.000 0.000 0.220 249 A C 2.239 179.806 177.584 -0.028 0.000 1.177 249 A CA 1.796 53.815 52.037 -0.029 0.000 0.636 249 A CB -0.500 18.486 19.000 -0.024 0.000 0.815 249 A HN 0.565 nan 8.150 nan 0.000 0.449 250 R N -0.955 119.529 120.500 -0.027 0.000 2.081 250 R HA -0.077 4.263 4.340 0.000 0.000 0.235 250 R C 2.279 178.564 176.300 -0.025 0.000 1.131 250 R CA 1.646 57.732 56.100 -0.023 0.000 0.960 250 R CB -0.249 30.037 30.300 -0.022 0.000 0.856 250 R HN 0.477 nan 8.270 nan 0.000 0.436 251 R N 0.119 120.601 120.500 -0.029 0.000 2.316 251 R HA 0.008 4.348 4.340 0.000 0.000 0.202 251 R C 1.591 177.873 176.300 -0.029 0.000 1.029 251 R CA 0.619 56.701 56.100 -0.030 0.000 1.018 251 R CB 0.112 30.390 30.300 -0.037 0.000 0.888 251 R HN 0.217 nan 8.270 nan 0.000 0.471 252 L N -0.088 121.117 121.223 -0.031 0.000 2.638 252 L HA 0.180 4.520 4.340 0.000 0.000 0.232 252 L C 0.603 177.456 176.870 -0.028 0.000 1.099 252 L CA -0.176 54.645 54.840 -0.030 0.000 0.883 252 L CB 0.240 42.278 42.059 -0.035 0.000 1.136 252 L HN 0.054 nan 8.230 nan 0.000 0.492 253 L N 0.000 121.207 121.223 -0.027 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502