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 1mqm_1_G DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTIVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGRAcTLID ALLGDPHcDV FQNETWDLFV ERSNAFSNcY PYDIPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSSA cKRGPANGFF SRLNWLTKSE DATA SEQUENCE SAYPVLNVTM PNNDNFDKLY IWGVHHPSTN QEQTNLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGQPG RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 -0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 T N 1.977 116.531 114.554 -0.000 0.000 2.769 10 T HA 0.410 4.760 4.350 0.000 0.000 0.353 10 T C 0.057 174.756 174.700 -0.000 0.000 1.081 10 T CA 0.721 62.821 62.100 -0.000 0.000 1.118 10 T CB 0.074 68.942 68.868 -0.000 0.000 1.042 10 T HN 1.480 nan 8.240 nan 0.000 0.541 11 A N 1.686 124.506 122.820 -0.000 0.000 2.498 11 A HA 0.704 5.024 4.320 0.000 0.000 0.298 11 A C -0.167 177.416 177.584 -0.001 0.000 1.075 11 A CA -0.834 51.202 52.037 -0.001 0.000 0.714 11 A CB 2.176 21.176 19.000 -0.001 0.000 1.299 11 A HN 0.951 nan 8.150 nan 0.000 0.407 12 T N 1.697 116.250 114.554 -0.001 0.000 2.949 12 T HA 0.489 4.839 4.350 0.000 0.000 0.300 12 T C -1.536 173.163 174.700 -0.002 0.000 0.988 12 T CA -0.147 61.953 62.100 -0.001 0.000 0.993 12 T CB 0.808 69.675 68.868 -0.001 0.000 0.984 12 T HN 0.644 nan 8.240 nan 0.000 0.442 13 L N 4.486 125.708 121.223 -0.001 0.000 2.319 13 L HA 0.659 4.999 4.340 0.000 0.000 0.281 13 L C -0.796 176.073 176.870 -0.002 0.000 1.005 13 L CA -0.506 54.333 54.840 -0.002 0.000 0.828 13 L CB 0.307 42.365 42.059 -0.001 0.000 1.227 13 L HN 0.717 nan 8.230 nan 0.000 0.415 14 C N 4.908 124.206 119.300 -0.004 0.000 2.365 14 C HA 0.651 5.111 4.460 0.000 0.000 0.351 14 C C 0.167 175.154 174.990 -0.005 0.000 1.240 14 C CA -0.854 58.162 59.018 -0.004 0.000 2.062 14 C CB 0.973 28.708 27.740 -0.008 0.000 2.387 14 C HN 0.685 nan 8.230 nan 0.000 0.537 15 L N 2.318 123.541 121.223 0.000 0.000 2.334 15 L HA 0.844 5.184 4.340 0.000 0.000 0.275 15 L C 0.692 177.563 176.870 0.001 0.000 1.036 15 L CA 0.780 55.622 54.840 0.004 0.000 0.807 15 L CB 1.335 43.403 42.059 0.014 0.000 1.231 15 L HN 0.955 nan 8.230 nan 0.000 0.438 16 G N -0.483 108.315 108.800 -0.004 0.000 2.649 16 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 16 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 16 G C -1.933 172.966 174.900 -0.002 0.000 1.426 16 G CA -0.541 44.534 45.100 -0.042 0.000 0.794 16 G HN 0.762 nan 8.290 nan 0.000 0.483 17 H N -1.962 117.119 119.070 0.019 0.000 2.834 17 H HA 0.759 5.315 4.556 0.000 0.000 0.369 17 H C 0.167 175.557 175.328 0.104 0.000 1.174 17 H CA -0.819 55.242 56.048 0.022 0.000 1.165 17 H CB 0.979 30.761 29.762 0.033 0.000 1.820 17 H HN 0.864 nan 8.280 nan 0.000 0.558 18 H N 0.465 119.596 119.070 0.101 0.000 2.490 18 H HA 0.842 5.398 4.556 0.000 0.000 0.354 18 H C -0.849 174.549 175.328 0.116 0.000 1.365 18 H CA -0.927 55.147 56.048 0.044 0.000 1.413 18 H CB 0.977 30.763 29.762 0.039 0.000 1.631 18 H HN 0.864 nan 8.280 nan 0.000 0.607 19 A N 0.125 122.953 122.820 0.013 0.000 2.599 19 A HA 0.543 4.863 4.320 0.000 0.000 0.290 19 A C -1.150 176.342 177.584 -0.154 0.000 1.101 19 A CA -0.210 51.792 52.037 -0.059 0.000 0.674 19 A CB 1.456 20.473 19.000 0.028 0.000 1.277 19 A HN 0.870 nan 8.150 nan 0.000 0.419 20 V N -2.459 117.383 119.914 -0.121 0.000 3.078 20 V HA 0.663 4.784 4.120 0.000 0.000 0.311 20 V C -2.457 173.605 176.094 -0.053 0.000 1.138 20 V CA -1.752 60.487 62.300 -0.102 0.000 1.007 20 V CB 1.080 32.828 31.823 -0.125 0.000 1.045 20 V HN 0.616 nan 8.190 nan 0.000 0.432 21 P HA -0.009 nan 4.420 nan 0.000 0.205 21 P C 0.645 177.933 177.300 -0.020 0.000 1.181 21 P CA 2.205 65.291 63.100 -0.024 0.000 0.933 21 P CB -0.114 31.574 31.700 -0.020 0.000 0.775 22 N N 0.209 118.897 118.700 -0.020 0.000 2.521 22 N HA 0.427 5.167 4.740 0.000 0.000 0.236 22 N C 0.531 176.029 175.510 -0.019 0.000 1.067 22 N CA 0.012 53.052 53.050 -0.016 0.000 0.939 22 N CB -0.240 38.240 38.487 -0.012 0.000 1.201 22 N HN 0.227 nan 8.380 nan 0.000 0.511 23 G N -0.161 108.629 108.800 -0.017 0.000 2.535 23 G HA2 0.549 4.509 3.960 0.000 0.000 0.282 23 G HA3 0.549 4.509 3.960 0.000 0.000 0.282 23 G C -0.022 174.872 174.900 -0.011 0.000 1.350 23 G CA 0.006 45.096 45.100 -0.018 0.000 1.039 23 G HN 0.594 nan 8.290 nan 0.000 0.509 24 T N 0.062 114.612 114.554 -0.008 0.000 2.861 24 T HA 0.459 4.809 4.350 0.000 0.000 0.287 24 T C -0.205 174.494 174.700 -0.001 0.000 1.003 24 T CA -0.159 61.939 62.100 -0.003 0.000 0.977 24 T CB 1.530 70.397 68.868 -0.001 0.000 0.996 24 T HN 0.290 nan 8.240 nan 0.000 0.448 25 I N 2.999 123.569 120.570 -0.000 0.000 2.365 25 I HA 0.517 4.687 4.170 0.000 0.000 0.291 25 I C -0.382 175.736 176.117 0.002 0.000 1.004 25 I CA -0.471 60.830 61.300 0.000 0.000 1.311 25 I CB 1.175 39.175 38.000 -0.001 0.000 1.401 25 I HN 0.256 nan 8.210 nan 0.000 0.491 26 V N 6.321 126.236 119.914 0.002 0.000 3.141 26 V HA 0.441 4.561 4.120 0.000 0.000 0.312 26 V C -0.487 175.608 176.094 0.001 0.000 1.157 26 V CA -0.943 61.358 62.300 0.003 0.000 1.041 26 V CB 2.703 34.529 31.823 0.005 0.000 1.071 26 V HN 0.595 nan 8.190 nan 0.000 0.441 27 K N 0.860 121.260 120.400 0.001 0.000 2.207 27 K HA 0.757 5.077 4.320 0.000 0.000 0.255 27 K C -0.310 176.290 176.600 -0.001 0.000 0.941 27 K CA -0.428 55.858 56.287 -0.002 0.000 0.825 27 K CB 2.089 34.585 32.500 -0.006 0.000 1.119 27 K HN 0.996 nan 8.250 nan 0.000 0.430 28 T N -2.054 112.498 114.554 -0.003 0.000 2.633 28 T HA 0.397 4.747 4.350 0.000 0.000 0.262 28 T C 1.043 175.741 174.700 -0.004 0.000 0.920 28 T CA -0.828 61.270 62.100 -0.002 0.000 1.062 28 T CB 0.318 69.184 68.868 -0.002 0.000 1.390 28 T HN 0.433 nan 8.240 nan 0.000 0.549 29 I N 1.081 121.648 120.570 -0.003 0.000 2.703 29 I HA 0.004 4.174 4.170 0.000 0.000 0.259 29 I C 1.988 178.102 176.117 -0.005 0.000 1.151 29 I CA 1.395 62.693 61.300 -0.004 0.000 1.470 29 I CB 0.152 38.150 38.000 -0.003 0.000 1.112 29 I HN 0.933 nan 8.210 nan 0.000 0.437 30 T N -3.465 111.087 114.554 -0.004 0.000 3.134 30 T HA 0.254 4.604 4.350 0.000 0.000 0.260 30 T C 0.030 174.728 174.700 -0.004 0.000 1.027 30 T CA -0.376 61.722 62.100 -0.004 0.000 0.913 30 T CB 0.200 69.066 68.868 -0.004 0.000 1.046 30 T HN 0.009 nan 8.240 nan 0.000 0.553 31 D N 1.273 121.671 120.400 -0.004 0.000 2.878 31 D HA 0.098 4.738 4.640 0.000 0.000 0.211 31 D C -0.537 175.760 176.300 -0.005 0.000 1.271 31 D CA -0.256 53.742 54.000 -0.004 0.000 0.845 31 D CB 2.167 42.965 40.800 -0.004 0.000 1.679 31 D HN 0.266 nan 8.370 nan 0.000 0.536 32 D N 0.416 120.813 120.400 -0.006 0.000 2.366 32 D HA -0.055 4.585 4.640 0.000 0.000 0.205 32 D C -0.014 176.282 176.300 -0.006 0.000 1.022 32 D CA 0.455 54.451 54.000 -0.007 0.000 0.868 32 D CB 1.057 41.852 40.800 -0.008 0.000 0.953 32 D HN 0.258 nan 8.370 nan 0.000 0.514 33 Q N 0.456 120.253 119.800 -0.004 0.000 2.337 33 Q HA 0.552 4.892 4.340 0.000 0.000 0.260 33 Q C -1.341 174.658 176.000 -0.002 0.000 0.982 33 Q CA -0.391 55.410 55.803 -0.003 0.000 0.734 33 Q CB 2.544 31.280 28.738 -0.003 0.000 1.272 33 Q HN 0.260 nan 8.270 nan 0.000 0.461 34 I N 0.449 121.018 120.570 -0.002 0.000 2.827 34 I HA 0.344 4.514 4.170 0.000 0.000 0.298 34 I C -1.380 174.737 176.117 -0.001 0.000 1.235 34 I CA -0.499 60.800 61.300 -0.001 0.000 1.021 34 I CB 2.369 40.368 38.000 -0.002 0.000 1.259 34 I HN 0.462 nan 8.210 nan 0.000 0.427 35 E N 6.143 126.343 120.200 0.000 0.000 2.174 35 E HA 0.540 4.890 4.350 0.000 0.000 0.282 35 E C -1.274 175.326 176.600 0.000 0.000 0.992 35 E CA -0.644 55.756 56.400 0.000 0.000 0.803 35 E CB 1.600 31.300 29.700 0.001 0.000 1.090 35 E HN 0.479 nan 8.360 nan 0.000 0.396 36 V N 1.125 121.039 119.914 0.000 0.000 3.019 36 V HA 0.381 4.501 4.120 0.000 0.000 0.317 36 V C 1.234 177.327 176.094 -0.003 0.000 1.094 36 V CA -0.034 62.267 62.300 0.002 0.000 1.000 36 V CB 1.122 32.949 31.823 0.006 0.000 1.060 36 V HN 0.852 nan 8.190 nan 0.000 0.443 37 T N -0.883 113.669 114.554 -0.004 0.000 2.788 37 T HA -0.034 4.316 4.350 0.000 0.000 0.268 37 T C 0.680 175.369 174.700 -0.019 0.000 1.044 37 T CA 1.666 63.748 62.100 -0.030 0.000 1.139 37 T CB -0.573 68.258 68.868 -0.060 0.000 0.867 37 T HN 0.937 nan 8.240 nan 0.000 0.454 38 N N -0.616 118.085 118.700 0.002 0.000 2.598 38 N HA 0.521 5.261 4.740 0.000 0.000 0.263 38 N C -2.016 173.500 175.510 0.011 0.000 1.254 38 N CA -0.349 52.705 53.050 0.006 0.000 0.863 38 N CB 1.781 40.276 38.487 0.013 0.000 1.586 38 N HN 0.463 nan 8.380 nan 0.000 0.491 39 A N 0.544 123.370 122.820 0.010 0.000 2.599 39 A HA 0.659 4.979 4.320 0.000 0.000 0.290 39 A C -1.309 176.282 177.584 0.011 0.000 1.101 39 A CA -0.515 51.529 52.037 0.012 0.000 0.674 39 A CB 1.673 20.680 19.000 0.011 0.000 1.277 39 A HN 0.448 nan 8.150 nan 0.000 0.419 40 T N -0.480 114.082 114.554 0.013 0.000 2.908 40 T HA 0.582 4.932 4.350 0.000 0.000 0.290 40 T C -0.742 173.968 174.700 0.016 0.000 1.034 40 T CA -0.253 61.854 62.100 0.011 0.000 1.010 40 T CB 1.417 70.290 68.868 0.007 0.000 1.068 40 T HN 0.798 nan 8.240 nan 0.000 0.481 41 E N 2.598 122.807 120.200 0.015 0.000 2.313 41 E HA 0.318 4.668 4.350 0.000 0.000 0.276 41 E C 0.323 176.939 176.600 0.026 0.000 1.031 41 E CA 0.003 56.416 56.400 0.023 0.000 0.857 41 E CB 0.532 30.244 29.700 0.020 0.000 1.040 41 E HN 0.613 nan 8.360 nan 0.000 0.408 42 L N 3.245 124.500 121.223 0.053 0.000 2.638 42 L HA 0.234 4.574 4.340 0.000 0.000 0.232 42 L C -0.183 176.749 176.870 0.103 0.000 1.099 42 L CA -0.085 54.793 54.840 0.063 0.000 0.883 42 L CB 0.681 42.821 42.059 0.134 0.000 1.136 42 L HN 0.315 nan 8.230 nan 0.000 0.492 43 V N 1.368 121.346 119.914 0.106 0.000 2.277 43 V HA 0.185 4.305 4.120 0.000 0.000 0.269 43 V C 0.256 176.385 176.094 0.059 0.000 1.036 43 V CA -0.567 61.798 62.300 0.107 0.000 0.821 43 V CB 0.910 32.778 31.823 0.075 0.000 1.052 43 V HN 0.135 nan 8.190 nan 0.000 0.462 44 Q N 2.875 122.708 119.800 0.054 0.000 2.256 44 Q HA 0.021 4.361 4.340 0.000 0.000 0.281 44 Q C 1.186 177.217 176.000 0.051 0.000 1.162 44 Q CA 0.536 56.365 55.803 0.044 0.000 0.943 44 Q CB 1.007 29.771 28.738 0.043 0.000 1.195 44 Q HN 0.947 nan 8.270 nan 0.000 0.403 45 S N 0.597 116.322 115.700 0.042 0.000 2.540 45 S HA 0.238 4.708 4.470 0.000 0.000 0.222 45 S C 0.804 175.431 174.600 0.046 0.000 1.008 45 S CA -0.374 57.852 58.200 0.042 0.000 0.939 45 S CB 0.736 63.953 63.200 0.029 0.000 0.865 45 S HN 0.247 nan 8.310 nan 0.000 0.499 46 S N 1.320 117.045 115.700 0.041 0.000 2.739 46 S HA 0.832 5.302 4.470 0.000 0.000 0.306 46 S C -0.111 174.514 174.600 0.041 0.000 1.115 46 S CA -0.325 57.898 58.200 0.038 0.000 0.985 46 S CB 1.716 64.933 63.200 0.029 0.000 1.133 46 S HN 0.664 nan 8.310 nan 0.000 0.541 47 S N -0.442 115.280 115.700 0.037 0.000 2.806 47 S HA 0.594 5.064 4.470 0.000 0.000 0.315 47 S C 0.481 175.099 174.600 0.029 0.000 1.127 47 S CA 0.057 58.279 58.200 0.036 0.000 0.918 47 S CB 1.000 64.222 63.200 0.036 0.000 1.240 47 S HN 0.790 nan 8.310 nan 0.000 0.552 48 T N -4.457 110.113 114.554 0.028 0.000 2.955 48 T HA 0.498 4.848 4.350 0.000 0.000 0.251 48 T C 1.509 176.221 174.700 0.021 0.000 1.002 48 T CA 0.727 62.841 62.100 0.023 0.000 0.970 48 T CB -0.232 68.650 68.868 0.022 0.000 1.091 48 T HN 2.086 nan 8.240 nan 0.000 0.495 49 G N 0.956 109.771 108.800 0.025 0.000 2.176 49 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 49 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 49 G C 0.049 174.962 174.900 0.020 0.000 0.979 49 G CA 0.262 45.376 45.100 0.022 0.000 0.641 49 G HN 0.819 nan 8.290 nan 0.000 0.530 50 K N -0.615 119.798 120.400 0.022 0.000 2.385 50 K HA 0.761 5.081 4.320 0.000 0.000 0.248 50 K C -0.126 176.489 176.600 0.026 0.000 0.955 50 K CA -0.633 55.666 56.287 0.020 0.000 0.816 50 K CB 2.265 34.774 32.500 0.016 0.000 1.250 50 K HN 0.424 nan 8.250 nan 0.000 0.434 51 I N 1.238 121.822 120.570 0.024 0.000 2.325 51 I HA 0.238 4.408 4.170 0.000 0.000 0.291 51 I C 0.059 176.194 176.117 0.031 0.000 1.019 51 I CA -0.568 60.752 61.300 0.033 0.000 1.302 51 I CB 0.802 38.818 38.000 0.026 0.000 1.401 51 I HN 0.585 nan 8.210 nan 0.000 0.485 52 c N 5.956 124.580 118.600 0.039 0.000 2.648 52 c HA -0.018 4.552 4.570 0.000 0.000 0.419 52 c C 2.018 176.125 174.090 0.028 0.000 1.352 52 c CA -0.690 55.656 56.329 0.028 0.000 1.816 52 c CB -0.525 41.998 42.510 0.022 0.000 2.598 52 c HN 0.850 nan 8.230 nan 0.000 0.598 53 N N 1.969 120.679 118.700 0.016 0.000 2.635 53 N HA -0.118 4.622 4.740 0.000 0.000 0.191 53 N C -0.019 175.500 175.510 0.015 0.000 1.155 53 N CA 1.047 54.106 53.050 0.016 0.000 0.927 53 N CB -0.244 38.248 38.487 0.008 0.000 0.976 53 N HN 0.748 nan 8.380 nan 0.000 0.448 54 N N -1.249 117.450 118.700 -0.000 0.000 2.710 54 N HA 0.339 5.079 4.740 0.000 0.000 0.257 54 N C -2.432 173.024 175.510 -0.090 0.000 1.327 54 N CA -1.555 51.474 53.050 -0.035 0.000 0.861 54 N CB 1.895 40.365 38.487 -0.027 0.000 1.532 54 N HN -0.331 nan 8.380 nan 0.000 0.499 55 P HA -0.048 nan 4.420 nan 0.000 0.218 55 P C -0.456 176.723 177.300 -0.203 0.000 1.149 55 P CA 1.312 64.263 63.100 -0.250 0.000 0.817 55 P CB -0.038 31.445 31.700 -0.361 0.000 0.785 56 H N -0.541 118.586 119.070 0.096 0.000 2.722 56 H HA 0.121 4.677 4.556 0.000 0.000 0.328 56 H C 0.448 175.822 175.328 0.077 0.000 1.067 56 H CA -0.306 55.814 56.048 0.119 0.000 1.447 56 H CB 0.277 30.167 29.762 0.214 0.000 1.469 56 H HN -0.215 nan 8.280 nan 0.000 0.544 57 R N 3.836 124.451 120.500 0.193 0.000 2.457 57 R HA 0.117 4.457 4.340 0.000 0.000 0.335 57 R C 0.212 176.594 176.300 0.135 0.000 1.003 57 R CA -0.069 56.109 56.100 0.131 0.000 1.003 57 R CB -1.854 28.517 30.300 0.117 0.000 0.950 57 R HN 0.507 nan 8.270 nan 0.000 0.428 58 I N 3.888 124.513 120.570 0.090 0.000 2.437 58 I HA 0.446 4.616 4.170 0.000 0.000 0.298 58 I C -0.258 175.859 176.117 0.001 0.000 0.984 58 I CA -0.915 60.409 61.300 0.040 0.000 1.214 58 I CB 1.813 39.824 38.000 0.018 0.000 1.365 58 I HN 0.375 nan 8.210 nan 0.000 0.469 59 L N 5.656 126.823 121.223 -0.094 0.000 2.404 59 L HA 0.407 4.747 4.340 0.000 0.000 0.272 59 L C -0.805 175.797 176.870 -0.445 0.000 0.980 59 L CA -0.299 54.422 54.840 -0.198 0.000 0.836 59 L CB 1.477 43.431 42.059 -0.174 0.000 1.238 59 L HN 0.413 nan 8.230 nan 0.000 0.408 60 D N 2.965 123.206 120.400 -0.265 0.000 2.325 60 D HA 0.253 4.893 4.640 0.000 0.000 0.251 60 D C 1.232 177.343 176.300 -0.315 0.000 1.196 60 D CA 0.577 54.415 54.000 -0.271 0.000 0.866 60 D CB 1.936 42.674 40.800 -0.104 0.000 1.101 60 D HN 0.720 nan 8.370 nan 0.000 0.476 61 G N 3.897 112.332 108.800 -0.608 0.000 2.450 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 61 G C 1.173 176.016 174.900 -0.095 0.000 1.130 61 G CA 1.098 45.856 45.100 -0.570 0.000 0.760 61 G HN 0.760 nan 8.290 nan 0.000 0.557 62 R N -1.817 118.669 120.500 -0.025 0.000 1.377 62 R HA -0.295 4.045 4.340 0.000 0.000 0.030 62 R C 1.820 178.161 176.300 0.068 0.000 0.958 62 R CA 1.844 57.985 56.100 0.068 0.000 1.957 62 R CB -1.613 28.789 30.300 0.171 0.000 0.198 62 R HN 0.660 nan 8.270 nan 0.000 0.728 63 A N -0.931 121.940 122.820 0.086 0.000 2.498 63 A HA 0.361 4.681 4.320 0.000 0.000 0.238 63 A C -0.066 177.448 177.584 -0.117 0.000 1.225 63 A CA 0.050 52.109 52.037 0.037 0.000 0.978 63 A CB 0.692 19.784 19.000 0.153 0.000 1.142 63 A HN 0.332 nan 8.150 nan 0.000 0.552 64 c N 0.952 119.480 118.600 -0.120 0.000 2.341 64 c HA 0.673 5.243 4.570 0.000 0.000 0.338 64 c C 0.624 174.575 174.090 -0.232 0.000 1.257 64 c CA -0.231 55.934 56.329 -0.274 0.000 1.883 64 c CB 0.964 43.260 42.510 -0.357 0.000 2.334 64 c HN 0.464 nan 8.230 nan 0.000 0.524 65 T N 2.954 117.387 114.554 -0.202 0.000 2.922 65 T HA 0.178 4.528 4.350 0.000 0.000 0.285 65 T C 1.132 175.619 174.700 -0.354 0.000 1.005 65 T CA -0.421 61.582 62.100 -0.161 0.000 1.061 65 T CB 1.055 69.889 68.868 -0.056 0.000 1.007 65 T HN 0.592 nan 8.240 nan 0.000 0.502 66 L N 3.274 124.133 121.223 -0.607 0.000 2.081 66 L HA -0.101 4.239 4.340 0.000 0.000 0.212 66 L C 1.983 178.448 176.870 -0.675 0.000 1.080 66 L CA 1.740 55.913 54.840 -1.111 0.000 0.754 66 L CB -0.714 40.498 42.059 -1.412 0.000 0.893 66 L HN 0.620 nan 8.230 nan 0.000 0.433 67 I N -0.012 120.278 120.570 -0.467 0.000 2.058 67 I HA -0.301 3.869 4.170 0.000 0.000 0.235 67 I C 2.247 178.168 176.117 -0.327 0.000 1.053 67 I CA 1.696 62.755 61.300 -0.401 0.000 1.313 67 I CB -1.395 36.440 38.000 -0.275 0.000 1.039 67 I HN 0.310 nan 8.210 nan 0.000 0.396 68 D N 0.911 121.192 120.400 -0.199 0.000 2.203 68 D HA -0.181 4.459 4.640 0.000 0.000 0.199 68 D C 2.149 178.339 176.300 -0.182 0.000 0.997 68 D CA 1.580 55.492 54.000 -0.146 0.000 0.863 68 D CB -0.111 40.639 40.800 -0.084 0.000 0.928 68 D HN 0.392 nan 8.370 nan 0.000 0.458 69 A N 0.375 123.034 122.820 -0.268 0.000 1.898 69 A HA -0.111 4.209 4.320 0.000 0.000 0.216 69 A C 2.200 179.696 177.584 -0.146 0.000 1.181 69 A CA 0.995 52.906 52.037 -0.209 0.000 0.620 69 A CB -0.631 18.149 19.000 -0.366 0.000 0.819 69 A HN 0.272 nan 8.150 nan 0.000 0.442 70 L N -0.319 120.744 121.223 -0.266 0.000 2.027 70 L HA -0.054 4.286 4.340 0.000 0.000 0.206 70 L C 2.275 179.054 176.870 -0.152 0.000 1.074 70 L CA 1.561 56.232 54.840 -0.283 0.000 0.745 70 L CB -0.319 41.432 42.059 -0.513 0.000 0.898 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 L N -0.281 120.798 121.223 -0.240 0.000 2.046 71 L HA 0.010 4.350 4.340 0.000 0.000 0.208 71 L C 1.469 178.324 176.870 -0.025 0.000 1.077 71 L CA 1.033 55.711 54.840 -0.270 0.000 0.747 71 L CB -0.795 40.869 42.059 -0.657 0.000 0.896 71 L HN 0.626 nan 8.230 nan 0.000 0.432 72 G N 0.042 108.864 108.800 0.038 0.000 2.181 72 G HA2 -0.189 3.771 3.960 0.000 0.000 0.152 72 G HA3 -0.189 3.771 3.960 0.000 0.000 0.152 72 G C -0.151 174.774 174.900 0.042 0.000 1.026 72 G CA -0.245 44.882 45.100 0.045 0.000 0.699 72 G HN 0.259 nan 8.290 nan 0.000 0.497 73 D N 0.281 120.706 120.400 0.042 0.000 2.533 73 D HA 0.149 4.789 4.640 0.000 0.000 0.236 73 D C -0.026 176.243 176.300 -0.052 0.000 1.137 73 D CA -1.047 52.906 54.000 -0.077 0.000 0.867 73 D CB 1.135 41.909 40.800 -0.043 0.000 1.170 73 D HN 0.116 nan 8.370 nan 0.000 0.474 74 P HA -0.227 nan 4.420 nan 0.000 0.219 74 P C 1.075 178.438 177.300 0.105 0.000 1.161 74 P CA 1.837 64.969 63.100 0.053 0.000 0.909 74 P CB -0.180 31.561 31.700 0.068 0.000 0.793 75 H N -2.078 117.015 119.070 0.039 0.000 2.563 75 H HA 0.094 4.650 4.556 0.000 0.000 0.272 75 H C 0.423 175.798 175.328 0.079 0.000 1.005 75 H CA 0.686 56.770 56.048 0.060 0.000 1.171 75 H CB -1.216 28.604 29.762 0.097 0.000 1.351 75 H HN 0.172 nan 8.280 nan 0.000 0.602 76 c N 0.466 118.941 118.600 -0.208 0.000 2.881 76 c HA 0.250 4.820 4.570 0.000 0.000 0.290 76 c C 2.153 176.315 174.090 0.120 0.000 1.362 76 c CA 0.216 56.534 56.329 -0.019 0.000 1.757 76 c CB -0.756 41.645 42.510 -0.182 0.000 2.265 76 c HN 0.766 nan 8.230 nan 0.000 0.600 77 D N 0.807 121.228 120.400 0.034 0.000 2.348 77 D HA 0.046 4.686 4.640 0.000 0.000 0.216 77 D C 1.679 177.971 176.300 -0.014 0.000 0.970 77 D CA 1.291 55.305 54.000 0.025 0.000 0.889 77 D CB -0.144 40.663 40.800 0.012 0.000 0.912 77 D HN 0.346 nan 8.370 nan 0.000 0.524 78 V N -0.710 119.136 119.914 -0.114 0.000 2.667 78 V HA -0.015 4.105 4.120 0.000 0.000 0.252 78 V C 1.852 177.776 176.094 -0.284 0.000 1.065 78 V CA 0.766 62.914 62.300 -0.253 0.000 1.083 78 V CB -0.979 30.579 31.823 -0.441 0.000 0.692 78 V HN 0.569 nan 8.190 nan 0.000 0.468 79 F N -0.131 119.818 119.950 -0.001 0.000 2.816 79 F HA 0.146 4.673 4.527 0.000 0.000 0.302 79 F C 1.419 177.261 175.800 0.069 0.000 1.178 79 F CA 0.086 58.105 58.000 0.033 0.000 1.421 79 F CB -0.462 38.552 39.000 0.024 0.000 1.114 79 F HN 0.165 nan 8.300 nan 0.000 0.573 80 Q N 1.236 121.136 119.800 0.166 0.000 2.263 80 Q HA -0.069 4.271 4.340 0.000 0.000 0.289 80 Q C 0.322 176.420 176.000 0.165 0.000 1.061 80 Q CA 0.225 56.115 55.803 0.146 0.000 0.927 80 Q CB 0.182 28.963 28.738 0.073 0.000 1.154 80 Q HN 0.254 nan 8.270 nan 0.000 0.378 81 N N 1.215 120.044 118.700 0.214 0.000 2.741 81 N HA -0.160 4.580 4.740 0.000 0.000 0.251 81 N C -0.930 174.716 175.510 0.226 0.000 1.112 81 N CA 0.917 54.090 53.050 0.205 0.000 0.750 81 N CB -0.507 38.057 38.487 0.129 0.000 1.119 81 N HN 0.545 nan 8.380 nan 0.000 0.561 82 E N 0.264 120.650 120.200 0.311 0.000 2.392 82 E HA 0.369 4.719 4.350 0.000 0.000 0.259 82 E C 0.870 177.761 176.600 0.485 0.000 1.108 82 E CA 0.292 56.915 56.400 0.371 0.000 0.916 82 E CB 0.794 30.769 29.700 0.457 0.000 0.989 82 E HN 0.413 nan 8.360 nan 0.000 0.432 83 T N -1.451 113.360 114.554 0.429 0.000 2.916 83 T HA 0.795 5.145 4.350 0.000 0.000 0.292 83 T C -0.927 174.075 174.700 0.503 0.000 1.064 83 T CA -1.037 61.236 62.100 0.288 0.000 1.011 83 T CB 1.179 70.079 68.868 0.052 0.000 1.152 83 T HN 0.620 nan 8.240 nan 0.000 0.510 84 W N -0.097 121.250 121.300 0.079 0.000 3.700 84 W HA 0.582 5.242 4.660 -0.000 0.000 0.279 84 W C -0.820 175.718 176.519 0.032 0.000 1.270 84 W CA -0.824 56.556 57.345 0.059 0.000 1.216 84 W CB 0.273 29.794 29.460 0.101 0.000 1.292 84 W HN 0.476 nan 8.180 nan 0.000 0.557 85 D N 1.199 121.682 120.400 0.138 0.000 2.183 85 D HA 0.018 4.658 4.640 0.000 0.000 0.205 85 D C -0.170 176.133 176.300 0.006 0.000 0.962 85 D CA 1.204 55.241 54.000 0.060 0.000 0.849 85 D CB 0.632 41.531 40.800 0.165 0.000 0.978 85 D HN 0.252 nan 8.370 nan 0.000 0.488 86 L N 0.640 121.902 121.223 0.065 0.000 2.446 86 L HA 0.330 4.670 4.340 0.000 0.000 0.268 86 L C -1.378 175.536 176.870 0.074 0.000 0.975 86 L CA -0.744 54.041 54.840 -0.092 0.000 0.848 86 L CB 1.395 43.150 42.059 -0.507 0.000 1.225 86 L HN -0.263 nan 8.230 nan 0.000 0.410 87 F N 5.024 124.916 119.950 -0.097 0.000 2.399 87 F HA 0.599 5.126 4.527 0.000 0.000 0.342 87 F C -0.230 175.394 175.800 -0.293 0.000 1.106 87 F CA -0.012 57.706 58.000 -0.471 0.000 1.196 87 F CB 1.143 39.502 39.000 -1.067 0.000 1.163 87 F HN 0.224 nan 8.300 nan 0.000 0.547 88 V N 5.851 125.484 119.914 -0.469 0.000 2.325 88 V HA 0.209 4.329 4.120 0.000 0.000 0.280 88 V C -0.460 175.527 176.094 -0.178 0.000 1.016 88 V CA -0.821 61.344 62.300 -0.225 0.000 0.818 88 V CB 1.084 32.782 31.823 -0.208 0.000 1.019 88 V HN 0.685 nan 8.190 nan 0.000 0.434 89 E N 4.725 124.931 120.200 0.009 0.000 2.289 89 E HA 0.404 4.754 4.350 0.000 0.000 0.278 89 E C -0.373 176.217 176.600 -0.016 0.000 1.032 89 E CA -0.662 55.754 56.400 0.025 0.000 0.854 89 E CB 1.227 30.953 29.700 0.043 0.000 1.046 89 E HN 0.422 nan 8.360 nan 0.000 0.409 90 R N 0.941 121.430 120.500 -0.018 0.000 2.536 90 R HA 0.150 4.490 4.340 0.000 0.000 0.279 90 R C 1.077 177.383 176.300 0.011 0.000 1.001 90 R CA -0.306 55.791 56.100 -0.005 0.000 1.027 90 R CB 1.076 31.377 30.300 0.002 0.000 1.096 90 R HN 0.614 nan 8.270 nan 0.000 0.502 91 S N -0.054 115.655 115.700 0.015 0.000 2.453 91 S HA -0.082 4.388 4.470 0.000 0.000 0.231 91 S C 0.958 175.582 174.600 0.040 0.000 1.005 91 S CA 0.825 59.036 58.200 0.020 0.000 0.949 91 S CB -0.145 63.063 63.200 0.013 0.000 0.774 91 S HN 0.627 nan 8.310 nan 0.000 0.510 92 N N 1.306 120.042 118.700 0.060 0.000 2.268 92 N HA 0.400 5.140 4.740 0.000 0.000 0.204 92 N C 0.035 175.648 175.510 0.171 0.000 1.124 92 N CA -0.160 52.951 53.050 0.102 0.000 0.838 92 N CB 0.229 38.776 38.487 0.099 0.000 0.994 92 N HN 0.464 nan 8.380 nan 0.000 0.489 93 A N 1.207 124.092 122.820 0.109 0.000 2.462 93 A HA 0.356 4.676 4.320 0.000 0.000 0.243 93 A C -0.273 177.390 177.584 0.131 0.000 1.076 93 A CA 0.146 52.224 52.037 0.069 0.000 0.773 93 A CB -0.188 18.809 19.000 -0.005 0.000 1.010 93 A HN 0.344 nan 8.150 nan 0.000 0.493 94 F N -0.238 119.786 119.950 0.122 0.000 2.620 94 F HA 0.782 5.309 4.527 0.000 0.000 0.320 94 F C -0.195 175.720 175.800 0.191 0.000 1.069 94 F CA -1.033 57.026 58.000 0.099 0.000 0.953 94 F CB 1.351 40.368 39.000 0.028 0.000 1.322 94 F HN 0.269 nan 8.300 nan 0.000 0.479 95 S N 1.052 116.930 115.700 0.297 0.000 2.437 95 S HA 0.312 4.782 4.470 0.000 0.000 0.305 95 S C -0.255 174.580 174.600 0.393 0.000 1.109 95 S CA -0.756 57.628 58.200 0.306 0.000 1.099 95 S CB 0.632 64.023 63.200 0.318 0.000 1.004 95 S HN 0.813 nan 8.310 nan 0.000 0.475 96 N N 1.907 120.834 118.700 0.378 0.000 2.467 96 N HA 0.274 5.014 4.740 0.000 0.000 0.278 96 N C -0.444 175.156 175.510 0.148 0.000 1.306 96 N CA -0.109 53.108 53.050 0.279 0.000 0.905 96 N CB 0.303 38.959 38.487 0.282 0.000 1.236 96 N HN 0.498 nan 8.380 nan 0.000 0.509 97 c N -0.486 118.178 118.600 0.106 0.000 3.327 97 c HA 0.426 4.996 4.570 0.000 0.000 0.366 97 c C -0.544 173.586 174.090 0.065 0.000 2.438 97 c CA -0.650 55.642 56.329 -0.062 0.000 1.438 97 c CB 0.329 42.527 42.510 -0.521 0.000 2.876 97 c HN 0.425 nan 8.230 nan 0.000 0.483 98 Y N 2.468 122.715 120.300 -0.089 0.000 2.620 98 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 98 Y C -1.893 174.211 175.900 0.341 0.000 1.186 98 Y CA -0.490 57.708 58.100 0.164 0.000 1.467 98 Y CB 0.337 38.959 38.460 0.270 0.000 1.262 98 Y HN 0.462 nan 8.280 nan 0.000 0.550 99 P HA -0.075 nan 4.420 nan 0.000 0.258 99 P C -1.732 175.841 177.300 0.456 0.000 1.172 99 P CA 1.008 64.202 63.100 0.155 0.000 0.762 99 P CB -0.231 31.426 31.700 -0.072 0.000 0.764 100 Y N 0.767 121.203 120.300 0.227 0.000 2.581 100 Y HA 0.770 5.320 4.550 -0.000 0.000 0.345 100 Y C -1.018 174.941 175.900 0.098 0.000 1.036 100 Y CA -1.603 56.605 58.100 0.181 0.000 1.042 100 Y CB 1.768 40.295 38.460 0.112 0.000 1.289 100 Y HN 0.212 nan 8.280 nan 0.000 0.471 101 D N 2.022 122.523 120.400 0.168 0.000 2.575 101 D HA 0.598 5.238 4.640 0.000 0.000 0.236 101 D C -1.449 174.886 176.300 0.059 0.000 1.075 101 D CA -0.531 53.493 54.000 0.039 0.000 0.860 101 D CB 1.776 42.605 40.800 0.049 0.000 1.475 101 D HN 0.689 nan 8.370 nan 0.000 0.474 102 I N 3.174 123.775 120.570 0.052 0.000 2.542 102 I HA 0.275 4.445 4.170 0.000 0.000 0.278 102 I C -2.374 173.752 176.117 0.015 0.000 1.069 102 I CA -2.007 59.296 61.300 0.006 0.000 1.100 102 I CB 1.788 39.855 38.000 0.112 0.000 1.204 102 I HN 0.167 nan 8.210 nan 0.000 0.470 103 P HA 0.060 nan 4.420 nan 0.000 0.264 103 P C -0.071 177.284 177.300 0.091 0.000 1.229 103 P CA 0.583 63.676 63.100 -0.011 0.000 0.780 103 P CB 0.238 31.905 31.700 -0.056 0.000 0.808 104 D N 1.908 122.387 120.400 0.132 0.000 2.798 104 D HA -0.221 4.419 4.640 0.000 0.000 0.237 104 D C 0.336 176.740 176.300 0.173 0.000 1.092 104 D CA 0.361 54.479 54.000 0.195 0.000 0.727 104 D CB -1.446 39.541 40.800 0.310 0.000 1.087 104 D HN 0.418 nan 8.370 nan 0.000 0.437 105 Y N 0.546 120.845 120.300 -0.002 0.000 2.128 105 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 105 Y C 2.290 178.119 175.900 -0.118 0.000 1.154 105 Y CA 3.032 61.088 58.100 -0.073 0.000 1.149 105 Y CB -0.308 38.110 38.460 -0.069 0.000 0.976 105 Y HN 0.261 nan 8.280 nan 0.000 0.505 106 A N -0.742 122.188 122.820 0.183 0.000 1.940 106 A HA -0.225 4.095 4.320 0.000 0.000 0.219 106 A C 2.350 179.899 177.584 -0.059 0.000 1.176 106 A CA 2.227 54.312 52.037 0.080 0.000 0.631 106 A CB -1.101 17.945 19.000 0.077 0.000 0.814 106 A HN 0.524 nan 8.150 nan 0.000 0.446 107 S N -0.856 114.807 115.700 -0.061 0.000 2.406 107 S HA -0.042 4.428 4.470 0.000 0.000 0.228 107 S C 1.787 176.164 174.600 -0.371 0.000 1.020 107 S CA 1.084 59.218 58.200 -0.111 0.000 0.965 107 S CB -0.296 62.942 63.200 0.063 0.000 0.798 107 S HN 0.449 nan 8.310 nan 0.000 0.488 108 L N 2.553 123.390 121.223 -0.644 0.000 2.005 108 L HA 0.066 4.406 4.340 0.000 0.000 0.207 108 L C 2.349 178.839 176.870 -0.633 0.000 1.072 108 L CA 1.733 55.999 54.840 -0.956 0.000 0.744 108 L CB -0.772 40.624 42.059 -1.104 0.000 0.895 108 L HN 0.149 nan 8.230 nan 0.000 0.433 109 R N -1.191 118.960 120.500 -0.582 0.000 2.133 109 R HA -0.212 4.128 4.340 0.000 0.000 0.247 109 R C 2.372 178.492 176.300 -0.300 0.000 1.151 109 R CA 1.834 57.658 56.100 -0.460 0.000 0.971 109 R CB -0.386 29.707 30.300 -0.345 0.000 0.866 109 R HN 0.496 nan 8.270 nan 0.000 0.447 110 S N 0.268 115.823 115.700 -0.242 0.000 2.335 110 S HA -0.098 4.372 4.470 0.000 0.000 0.217 110 S C 1.944 176.462 174.600 -0.137 0.000 1.032 110 S CA 1.335 59.448 58.200 -0.145 0.000 0.985 110 S CB -0.214 62.926 63.200 -0.099 0.000 0.896 110 S HN 0.417 nan 8.310 nan 0.000 0.445 111 L N 0.888 121.996 121.223 -0.192 0.000 2.083 111 L HA 0.035 4.375 4.340 0.000 0.000 0.209 111 L C 2.201 178.980 176.870 -0.150 0.000 1.083 111 L CA 1.325 56.072 54.840 -0.155 0.000 0.752 111 L CB -1.304 40.648 42.059 -0.178 0.000 0.899 111 L HN 0.131 nan 8.230 nan 0.000 0.433 112 V N 0.967 120.748 119.914 -0.222 0.000 2.261 112 V HA -0.269 3.851 4.120 0.000 0.000 0.246 112 V C 3.110 179.232 176.094 0.048 0.000 1.047 112 V CA 1.889 64.094 62.300 -0.158 0.000 1.015 112 V CB -1.425 30.221 31.823 -0.294 0.000 0.642 112 V HN 0.599 nan 8.190 nan 0.000 0.446 113 A N -0.542 122.301 122.820 0.038 0.000 1.892 113 A HA -0.298 4.022 4.320 0.000 0.000 0.218 113 A C 2.544 180.251 177.584 0.205 0.000 1.188 113 A CA 2.573 54.761 52.037 0.251 0.000 0.631 113 A CB -0.941 18.099 19.000 0.067 0.000 0.822 113 A HN 0.474 nan 8.150 nan 0.000 0.447 114 S N -1.116 114.609 115.700 0.041 0.000 2.423 114 S HA -0.097 4.373 4.470 0.000 0.000 0.231 114 S C 2.240 176.784 174.600 -0.092 0.000 1.014 114 S CA 1.492 59.686 58.200 -0.010 0.000 0.965 114 S CB -0.372 62.820 63.200 -0.013 0.000 0.785 114 S HN 0.654 nan 8.310 nan 0.000 0.495 115 S N 0.144 115.773 115.700 -0.118 0.000 2.406 115 S HA 0.100 4.570 4.470 0.000 0.000 0.228 115 S C 1.463 175.834 174.600 -0.381 0.000 1.020 115 S CA 1.400 59.495 58.200 -0.174 0.000 0.965 115 S CB -0.791 62.338 63.200 -0.119 0.000 0.798 115 S HN 1.022 nan 8.310 nan 0.000 0.488 116 G N 0.522 108.923 108.800 -0.665 0.000 2.225 116 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 116 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 116 G C 0.183 173.999 174.900 -1.807 0.000 1.024 116 G CA 0.821 44.868 45.100 -1.755 0.000 0.784 116 G HN 0.844 nan 8.290 nan 0.000 0.507 117 T N -1.217 112.731 114.554 -1.011 0.000 2.956 117 T HA 0.589 4.939 4.350 0.000 0.000 0.312 117 T C 0.552 175.320 174.700 0.113 0.000 1.151 117 T CA -0.647 61.254 62.100 -0.331 0.000 1.024 117 T CB 1.185 69.953 68.868 -0.166 0.000 1.140 117 T HN 0.285 nan 8.240 nan 0.000 0.473 118 L N 2.271 123.702 121.223 0.346 0.000 2.857 118 L HA 0.264 4.604 4.340 0.000 0.000 0.249 118 L C 0.660 177.828 176.870 0.496 0.000 1.172 118 L CA -0.225 54.899 54.840 0.473 0.000 0.980 118 L CB 0.637 42.967 42.059 0.453 0.000 1.299 118 L HN 0.550 nan 8.230 nan 0.000 0.535 119 E N 0.920 121.298 120.200 0.297 0.000 2.752 119 E HA -0.104 4.246 4.350 0.000 0.000 0.241 119 E C -0.658 176.031 176.600 0.148 0.000 1.016 119 E CA 0.328 56.834 56.400 0.177 0.000 0.952 119 E CB -0.075 29.662 29.700 0.061 0.000 0.921 119 E HN 0.162 nan 8.360 nan 0.000 0.515 120 F N 2.745 122.601 119.950 -0.156 0.000 2.458 120 F HA 0.546 5.073 4.527 0.000 0.000 0.336 120 F C -0.162 175.388 175.800 -0.416 0.000 1.114 120 F CA -1.125 56.583 58.000 -0.488 0.000 0.987 120 F CB 0.920 39.576 39.000 -0.575 0.000 1.130 120 F HN 0.367 nan 8.300 nan 0.000 0.458 121 I N 5.261 125.139 120.570 -1.153 0.000 2.382 121 I HA 0.180 4.350 4.170 0.000 0.000 0.286 121 I C -0.258 175.272 176.117 -0.978 0.000 1.002 121 I CA -0.538 60.220 61.300 -0.902 0.000 1.135 121 I CB 1.775 39.155 38.000 -1.034 0.000 1.288 121 I HN 0.519 nan 8.210 nan 0.000 0.448 122 T N 6.120 120.431 114.554 -0.405 0.000 2.834 122 T HA 0.140 4.490 4.350 0.000 0.000 0.298 122 T C 0.019 174.580 174.700 -0.231 0.000 0.966 122 T CA -0.000 61.989 62.100 -0.185 0.000 1.141 122 T CB 0.304 69.206 68.868 0.057 0.000 0.905 122 T HN 0.487 nan 8.240 nan 0.000 0.535 123 E N 1.235 121.288 120.200 -0.246 0.000 2.202 123 E HA 0.447 4.798 4.350 0.000 0.000 0.272 123 E C 0.530 176.900 176.600 -0.383 0.000 0.951 123 E CA -0.778 55.401 56.400 -0.368 0.000 0.813 123 E CB 1.315 30.681 29.700 -0.557 0.000 1.151 123 E HN 0.705 nan 8.360 nan 0.000 0.398 124 G N 3.060 111.665 108.800 -0.325 0.000 3.316 124 G HA2 0.130 4.090 3.960 0.000 0.000 0.255 124 G HA3 0.130 4.090 3.960 0.000 0.000 0.255 124 G C -0.346 174.398 174.900 -0.259 0.000 0.880 124 G CA -0.242 44.730 45.100 -0.213 0.000 1.956 124 G HN 0.303 nan 8.290 nan 0.000 0.634 125 F N 0.444 120.333 119.950 -0.101 0.000 2.496 125 F HA 0.279 4.806 4.527 0.000 0.000 0.344 125 F C 1.126 176.581 175.800 -0.575 0.000 1.155 125 F CA 0.186 57.950 58.000 -0.393 0.000 1.302 125 F CB 1.286 40.048 39.000 -0.397 0.000 1.159 125 F HN -0.032 nan 8.300 nan 0.000 0.595 126 T N 2.323 116.530 114.554 -0.578 0.000 2.892 126 T HA 0.189 4.539 4.350 0.000 0.000 0.311 126 T C -1.180 173.188 174.700 -0.554 0.000 1.033 126 T CA -0.511 61.330 62.100 -0.432 0.000 0.991 126 T CB 0.063 68.805 68.868 -0.210 0.000 0.981 126 T HN 0.405 nan 8.240 nan 0.000 0.457 127 W N 3.345 124.683 121.300 0.062 0.000 2.085 127 W HA 0.316 4.976 4.660 -0.000 0.000 0.392 127 W C 0.345 176.855 176.519 -0.015 0.000 0.862 127 W CA -0.897 56.457 57.345 0.015 0.000 1.542 127 W CB -0.167 29.300 29.460 0.012 0.000 1.672 127 W HN 0.356 nan 8.180 nan 0.000 0.309 128 T N 1.740 116.357 114.554 0.106 0.000 2.761 128 T HA 0.433 4.783 4.350 0.000 0.000 0.296 128 T C 1.104 175.830 174.700 0.044 0.000 0.934 128 T CA 0.638 62.772 62.100 0.056 0.000 1.091 128 T CB 1.083 69.961 68.868 0.017 0.000 0.896 128 T HN 0.771 nan 8.240 nan 0.000 0.515 129 G N 2.092 110.903 108.800 0.019 0.000 2.201 129 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 129 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 129 G C 0.079 174.932 174.900 -0.079 0.000 0.994 129 G CA -0.098 44.994 45.100 -0.015 0.000 0.644 129 G HN 1.145 nan 8.290 nan 0.000 0.508 130 V N -2.273 117.595 119.914 -0.077 0.000 3.126 130 V HA 0.938 5.058 4.120 0.000 0.000 0.314 130 V C 0.149 176.195 176.094 -0.079 0.000 1.138 130 V CA -0.452 61.746 62.300 -0.170 0.000 1.034 130 V CB 1.602 33.223 31.823 -0.337 0.000 1.075 130 V HN 0.302 nan 8.190 nan 0.000 0.442 131 T N 2.500 116.989 114.554 -0.108 0.000 2.799 131 T HA 0.542 4.892 4.350 0.000 0.000 0.286 131 T C -0.200 174.458 174.700 -0.070 0.000 0.973 131 T CA -0.239 61.818 62.100 -0.072 0.000 1.035 131 T CB 1.173 69.985 68.868 -0.094 0.000 0.932 131 T HN 0.839 nan 8.240 nan 0.000 0.469 132 Q N 1.422 121.206 119.800 -0.027 0.000 2.738 132 Q HA 0.426 4.766 4.340 0.000 0.000 0.197 132 Q C 0.017 176.006 176.000 -0.017 0.000 1.012 132 Q CA -1.303 54.491 55.803 -0.015 0.000 0.968 132 Q CB 0.504 29.277 28.738 0.060 0.000 1.590 132 Q HN 0.562 nan 8.270 nan 0.000 0.490 133 N N 0.112 118.829 118.700 0.027 0.000 2.698 133 N HA -0.166 4.574 4.740 0.000 0.000 0.258 133 N C -0.493 175.006 175.510 -0.018 0.000 0.978 133 N CA 0.965 54.044 53.050 0.047 0.000 0.777 133 N CB -1.541 36.982 38.487 0.060 0.000 0.907 133 N HN 0.699 nan 8.380 nan 0.000 0.543 134 G N -1.324 107.420 108.800 -0.093 0.000 2.476 134 G HA2 0.606 4.566 3.960 0.000 0.000 0.269 134 G HA3 0.606 4.566 3.960 0.000 0.000 0.269 134 G C 0.546 175.322 174.900 -0.207 0.000 1.195 134 G CA 0.207 45.147 45.100 -0.266 0.000 0.843 134 G HN 0.442 nan 8.290 nan 0.000 0.545 135 G N -1.413 107.252 108.800 -0.224 0.000 2.949 135 G HA2 0.641 4.601 3.960 0.000 0.000 0.285 135 G HA3 0.641 4.601 3.960 0.000 0.000 0.285 135 G C -1.144 173.756 174.900 0.000 0.000 1.395 135 G CA -0.089 45.011 45.100 0.001 0.000 0.901 135 G HN 1.023 nan 8.290 nan 0.000 0.519 136 S N -2.039 113.776 115.700 0.192 0.000 2.588 136 S HA 0.515 4.985 4.470 0.000 0.000 0.275 136 S C 1.307 175.999 174.600 0.154 0.000 1.130 136 S CA 0.437 58.772 58.200 0.225 0.000 0.855 136 S CB 1.553 65.088 63.200 0.560 0.000 1.116 136 S HN 1.322 nan 8.310 nan 0.000 0.472 137 S N 1.801 117.564 115.700 0.105 0.000 2.481 137 S HA 0.072 4.542 4.470 0.000 0.000 0.231 137 S C 1.331 175.974 174.600 0.071 0.000 0.996 137 S CA 0.691 58.928 58.200 0.062 0.000 0.942 137 S CB -0.358 62.859 63.200 0.028 0.000 0.768 137 S HN 0.985 nan 8.310 nan 0.000 0.520 138 A N -0.471 122.413 122.820 0.107 0.000 2.370 138 A HA 0.477 4.797 4.320 0.000 0.000 0.238 138 A C 0.722 178.373 177.584 0.113 0.000 1.289 138 A CA -0.213 51.872 52.037 0.081 0.000 0.885 138 A CB -0.803 18.202 19.000 0.009 0.000 0.961 138 A HN 0.561 nan 8.150 nan 0.000 0.499 139 c N 0.337 119.012 118.600 0.126 0.000 3.482 139 c HA 0.365 4.935 4.570 0.000 0.000 0.208 139 c C -0.009 174.124 174.090 0.073 0.000 1.306 139 c CA -0.805 55.573 56.329 0.080 0.000 1.254 139 c CB -1.275 41.310 42.510 0.125 0.000 1.832 139 c HN 0.456 nan 8.230 nan 0.000 0.554 140 K N 2.172 122.607 120.400 0.058 0.000 2.167 140 K HA 0.137 4.457 4.320 0.000 0.000 0.275 140 K C 0.519 177.149 176.600 0.050 0.000 1.103 140 K CA 0.114 56.431 56.287 0.051 0.000 0.963 140 K CB 0.089 32.614 32.500 0.042 0.000 1.243 140 K HN 0.559 nan 8.250 nan 0.000 0.407 141 R N 2.902 123.431 120.500 0.050 0.000 2.272 141 R HA 0.192 4.532 4.340 0.000 0.000 0.334 141 R C 0.215 176.541 176.300 0.044 0.000 1.117 141 R CA 0.528 56.657 56.100 0.048 0.000 0.966 141 R CB -0.043 30.286 30.300 0.048 0.000 1.049 141 R HN 0.718 nan 8.270 nan 0.000 0.477 142 G N 4.957 113.783 108.800 0.044 0.000 2.750 142 G HA2 -0.255 3.705 3.960 0.000 0.000 0.228 142 G HA3 -0.255 3.705 3.960 0.000 0.000 0.228 142 G C -1.754 173.165 174.900 0.032 0.000 1.367 142 G CA -0.468 44.653 45.100 0.035 0.000 0.871 142 G HN 0.497 nan 8.290 nan 0.000 0.560 143 P HA 0.125 nan 4.420 nan 0.000 0.218 143 P C 1.380 178.693 177.300 0.023 0.000 1.148 143 P CA 2.262 65.375 63.100 0.022 0.000 0.822 143 P CB -0.066 31.644 31.700 0.017 0.000 0.784 144 A N -0.640 122.195 122.820 0.024 0.000 2.280 144 A HA 0.253 4.573 4.320 0.000 0.000 0.268 144 A C 0.544 178.148 177.584 0.033 0.000 1.111 144 A CA -0.314 51.737 52.037 0.023 0.000 0.814 144 A CB -0.244 18.768 19.000 0.020 0.000 1.093 144 A HN 0.003 nan 8.150 nan 0.000 0.498 145 N N -0.961 117.758 118.700 0.030 0.000 2.399 145 N HA 0.558 5.298 4.740 0.000 0.000 0.250 145 N C 0.340 175.890 175.510 0.067 0.000 1.272 145 N CA 0.933 54.011 53.050 0.047 0.000 0.928 145 N CB 0.905 39.408 38.487 0.027 0.000 1.158 145 N HN 0.986 nan 8.380 nan 0.000 0.463 146 G N -1.417 107.450 108.800 0.112 0.000 2.578 146 G HA2 0.587 4.547 3.960 0.000 0.000 0.302 146 G HA3 0.587 4.547 3.960 0.000 0.000 0.302 146 G C -1.936 173.140 174.900 0.293 0.000 1.243 146 G CA -0.318 44.871 45.100 0.149 0.000 0.843 146 G HN 0.379 nan 8.290 nan 0.000 0.486 147 F N -1.593 118.365 119.950 0.014 0.000 2.817 147 F HA 0.667 5.194 4.527 0.000 0.000 0.317 147 F C -1.251 174.511 175.800 -0.063 0.000 1.168 147 F CA -1.842 56.154 58.000 -0.007 0.000 0.911 147 F CB 0.874 39.959 39.000 0.142 0.000 1.337 147 F HN 0.446 nan 8.300 nan 0.000 0.464 148 F N 2.395 121.916 119.950 -0.716 0.000 2.612 148 F HA 0.089 4.616 4.527 0.000 0.000 0.389 148 F C 1.793 177.492 175.800 -0.169 0.000 1.055 148 F CA 1.054 58.780 58.000 -0.456 0.000 1.232 148 F CB 0.452 39.066 39.000 -0.643 0.000 1.044 148 F HN 0.488 nan 8.300 nan 0.000 0.560 149 S N 2.781 118.505 115.700 0.039 0.000 2.402 149 S HA -0.226 4.244 4.470 0.000 0.000 0.233 149 S C 1.766 176.349 174.600 -0.029 0.000 1.030 149 S CA 1.004 59.215 58.200 0.018 0.000 1.003 149 S CB -0.123 63.061 63.200 -0.026 0.000 0.813 149 S HN 0.604 nan 8.310 nan 0.000 0.477 150 R N 0.895 121.344 120.500 -0.085 0.000 2.317 150 R HA 0.488 4.828 4.340 0.000 0.000 0.208 150 R C 0.087 176.434 176.300 0.079 0.000 0.914 150 R CA -0.034 55.940 56.100 -0.211 0.000 1.060 150 R CB -0.751 29.312 30.300 -0.395 0.000 1.015 150 R HN 0.472 nan 8.270 nan 0.000 0.498 151 L N 0.364 121.694 121.223 0.178 0.000 2.319 151 L HA 0.437 4.777 4.340 0.000 0.000 0.267 151 L C 0.021 177.138 176.870 0.412 0.000 1.011 151 L CA -0.973 54.051 54.840 0.307 0.000 0.818 151 L CB 1.504 43.746 42.059 0.305 0.000 1.316 151 L HN -0.149 nan 8.230 nan 0.000 0.432 152 N N 1.173 120.053 118.700 0.301 0.000 2.623 152 N HA 0.104 4.844 4.740 0.000 0.000 0.256 152 N C -1.314 174.222 175.510 0.042 0.000 1.045 152 N CA -0.484 52.665 53.050 0.165 0.000 0.863 152 N CB 0.917 39.440 38.487 0.061 0.000 1.182 152 N HN 0.430 nan 8.380 nan 0.000 0.523 153 W N 5.908 127.035 121.300 -0.289 0.000 2.381 153 W HA 0.232 4.892 4.660 -0.000 0.000 0.321 153 W C -0.778 175.578 176.519 -0.271 0.000 1.407 153 W CA -0.422 56.645 57.345 -0.463 0.000 1.274 153 W CB 0.101 29.021 29.460 -0.900 0.000 1.310 153 W HN 0.366 nan 8.180 nan 0.000 0.551 154 L N 7.018 128.415 121.223 0.291 0.000 2.309 154 L HA 0.501 4.841 4.340 0.000 0.000 0.282 154 L C 0.599 177.647 176.870 0.297 0.000 1.036 154 L CA -0.420 54.486 54.840 0.110 0.000 0.806 154 L CB 1.570 43.579 42.059 -0.083 0.000 1.220 154 L HN 0.327 nan 8.230 nan 0.000 0.429 155 T N -1.147 113.434 114.554 0.045 0.000 2.883 155 T HA 0.381 4.731 4.350 0.000 0.000 0.296 155 T C -0.618 174.041 174.700 -0.069 0.000 1.117 155 T CA -1.260 60.882 62.100 0.070 0.000 1.006 155 T CB 1.798 70.577 68.868 -0.148 0.000 1.191 155 T HN 0.575 nan 8.240 nan 0.000 0.508 156 K N 0.245 120.687 120.400 0.070 0.000 2.455 156 K HA 0.403 4.723 4.320 0.000 0.000 0.269 156 K C -0.200 176.367 176.600 -0.055 0.000 0.972 156 K CA -0.482 55.821 56.287 0.028 0.000 0.938 156 K CB 0.291 32.861 32.500 0.116 0.000 0.931 156 K HN 0.534 nan 8.250 nan 0.000 0.507 157 S N 1.189 116.860 115.700 -0.047 0.000 2.677 157 S HA 0.161 4.631 4.470 0.000 0.000 0.283 157 S C -1.195 173.396 174.600 -0.016 0.000 1.159 157 S CA -0.584 57.592 58.200 -0.041 0.000 1.001 157 S CB 0.567 63.737 63.200 -0.051 0.000 1.032 157 S HN 0.799 nan 8.310 nan 0.000 0.487 158 E N 2.689 122.881 120.200 -0.013 0.000 2.230 158 E HA -0.152 4.198 4.350 0.000 0.000 0.206 158 E C -0.332 176.272 176.600 0.008 0.000 1.309 158 E CA 0.728 57.126 56.400 -0.003 0.000 0.697 158 E CB -1.671 28.027 29.700 -0.002 0.000 1.146 158 E HN 0.898 nan 8.360 nan 0.000 0.363 159 S N -2.255 113.452 115.700 0.010 0.000 3.524 159 S HA -0.090 4.380 4.470 0.000 0.000 0.377 159 S C -0.138 174.489 174.600 0.045 0.000 0.949 159 S CA 0.877 59.092 58.200 0.024 0.000 1.264 159 S CB -1.047 62.163 63.200 0.016 0.000 0.918 159 S HN 1.081 nan 8.310 nan 0.000 0.517 160 A N 0.357 123.217 122.820 0.066 0.000 2.544 160 A HA 0.772 5.092 4.320 0.000 0.000 0.291 160 A C -1.551 176.136 177.584 0.172 0.000 1.055 160 A CA -0.728 51.370 52.037 0.103 0.000 0.651 160 A CB 1.010 20.052 19.000 0.069 0.000 1.296 160 A HN 1.010 nan 8.150 nan 0.000 0.431 161 Y N 0.628 120.962 120.300 0.056 0.000 2.278 161 Y HA 0.462 5.012 4.550 0.000 0.000 0.328 161 Y C -2.898 173.039 175.900 0.062 0.000 1.166 161 Y CA -1.453 56.693 58.100 0.075 0.000 1.211 161 Y CB 1.755 40.285 38.460 0.117 0.000 1.167 161 Y HN 0.589 nan 8.280 nan 0.000 0.434 162 P HA -0.037 nan 4.420 nan 0.000 0.270 162 P C -0.802 176.636 177.300 0.231 0.000 1.221 162 P CA -0.058 63.151 63.100 0.183 0.000 0.788 162 P CB 0.717 32.475 31.700 0.097 0.000 0.904 163 V N 3.708 123.702 119.914 0.133 0.000 2.326 163 V HA 0.042 4.162 4.120 0.000 0.000 0.249 163 V C 0.529 176.683 176.094 0.101 0.000 1.114 163 V CA 0.160 62.519 62.300 0.098 0.000 1.028 163 V CB -1.050 30.802 31.823 0.049 0.000 1.170 163 V HN 0.335 nan 8.190 nan 0.000 0.494 164 L N 4.287 125.599 121.223 0.149 0.000 2.461 164 L HA 0.280 4.620 4.340 0.000 0.000 0.272 164 L C 0.487 177.410 176.870 0.088 0.000 1.197 164 L CA 0.211 55.144 54.840 0.155 0.000 0.836 164 L CB 0.244 42.461 42.059 0.265 0.000 1.105 164 L HN 0.630 nan 8.230 nan 0.000 0.477 165 N N 1.793 120.527 118.700 0.056 0.000 2.827 165 N HA 0.326 5.066 4.740 0.000 0.000 0.240 165 N C -1.394 174.092 175.510 -0.039 0.000 1.352 165 N CA -0.426 52.625 53.050 0.001 0.000 0.760 165 N CB 1.073 39.556 38.487 -0.008 0.000 1.426 165 N HN 0.324 nan 8.380 nan 0.000 0.561 166 V N -0.162 119.711 119.914 -0.068 0.000 2.513 166 V HA 0.773 4.893 4.120 0.000 0.000 0.299 166 V C 0.087 176.120 176.094 -0.102 0.000 1.035 166 V CA -0.380 61.832 62.300 -0.147 0.000 0.889 166 V CB 1.495 33.090 31.823 -0.380 0.000 0.988 166 V HN 0.322 nan 8.190 nan 0.000 0.440 167 T N 6.171 120.687 114.554 -0.064 0.000 2.855 167 T HA 0.743 5.093 4.350 0.000 0.000 0.281 167 T C -0.522 174.194 174.700 0.025 0.000 1.007 167 T CA -0.202 61.880 62.100 -0.031 0.000 1.009 167 T CB 1.394 70.239 68.868 -0.038 0.000 0.983 167 T HN 0.889 nan 8.240 nan 0.000 0.455 168 M N 4.299 123.926 119.600 0.046 0.000 2.134 168 M HA 0.407 4.887 4.480 0.000 0.000 0.249 168 M C -2.930 173.401 176.300 0.052 0.000 0.955 168 M CA -2.164 53.187 55.300 0.084 0.000 1.037 168 M CB 1.305 34.069 32.600 0.273 0.000 2.110 168 M HN 0.165 nan 8.290 nan 0.000 0.449 169 P HA 0.152 nan 4.420 nan 0.000 0.267 169 P C -0.943 176.352 177.300 -0.008 0.000 1.200 169 P CA 0.133 63.231 63.100 -0.003 0.000 0.772 169 P CB 0.468 32.154 31.700 -0.023 0.000 0.855 170 N N 2.172 120.848 118.700 -0.041 0.000 2.955 170 N HA 0.123 4.863 4.740 0.000 0.000 0.242 170 N C -0.148 175.268 175.510 -0.158 0.000 1.123 170 N CA -0.041 52.937 53.050 -0.120 0.000 0.949 170 N CB -0.939 37.475 38.487 -0.121 0.000 1.214 170 N HN 0.221 nan 8.380 nan 0.000 0.504 171 N N 0.752 119.362 118.700 -0.151 0.000 2.322 171 N HA 0.042 4.782 4.740 0.000 0.000 0.194 171 N C -0.586 174.813 175.510 -0.186 0.000 1.126 171 N CA -0.142 52.829 53.050 -0.132 0.000 0.845 171 N CB 0.496 38.934 38.487 -0.081 0.000 0.976 171 N HN 0.495 nan 8.380 nan 0.000 0.475 172 D N -0.585 119.607 120.400 -0.348 0.000 2.466 172 D HA -0.002 4.638 4.640 0.000 0.000 0.262 172 D C 0.940 176.987 176.300 -0.421 0.000 1.177 172 D CA -0.004 53.701 54.000 -0.492 0.000 1.035 172 D CB 0.644 40.725 40.800 -1.197 0.000 1.105 172 D HN 0.180 nan 8.370 nan 0.000 0.551 173 N N -0.979 117.545 118.700 -0.293 0.000 2.280 173 N HA 0.086 4.826 4.740 0.000 0.000 0.192 173 N C 0.095 175.589 175.510 -0.026 0.000 1.109 173 N CA -0.243 52.751 53.050 -0.094 0.000 0.855 173 N CB -0.441 38.068 38.487 0.036 0.000 0.974 173 N HN 0.376 nan 8.380 nan 0.000 0.482 174 F N -1.727 118.192 119.950 -0.051 0.000 2.639 174 F HA 0.761 5.288 4.527 0.000 0.000 0.339 174 F C -0.657 175.090 175.800 -0.089 0.000 1.071 174 F CA -1.836 56.130 58.000 -0.058 0.000 0.994 174 F CB 0.427 39.396 39.000 -0.051 0.000 1.341 174 F HN -0.234 nan 8.300 nan 0.000 0.498 175 D N 1.168 121.676 120.400 0.181 0.000 2.304 175 D HA 0.287 4.927 4.640 0.000 0.000 0.250 175 D C -0.729 175.623 176.300 0.087 0.000 1.107 175 D CA -0.207 53.836 54.000 0.073 0.000 0.885 175 D CB 1.335 42.187 40.800 0.086 0.000 1.192 175 D HN 0.449 nan 8.370 nan 0.000 0.436 176 K N 1.317 121.670 120.400 -0.079 0.000 2.182 176 K HA 0.439 4.759 4.320 0.000 0.000 0.262 176 K C -0.662 175.917 176.600 -0.035 0.000 0.957 176 K CA -1.043 55.097 56.287 -0.245 0.000 0.842 176 K CB 1.925 34.019 32.500 -0.676 0.000 1.099 176 K HN 0.175 nan 8.250 nan 0.000 0.438 177 L N 4.097 125.361 121.223 0.068 0.000 2.283 177 L HA 0.330 4.670 4.340 0.000 0.000 0.281 177 L C -1.599 175.460 176.870 0.314 0.000 1.033 177 L CA -0.259 54.721 54.840 0.233 0.000 0.848 177 L CB 0.053 42.256 42.059 0.240 0.000 1.226 177 L HN 0.445 nan 8.230 nan 0.000 0.429 178 Y N 5.610 126.189 120.300 0.464 0.000 2.313 178 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 178 Y C 0.322 176.547 175.900 0.542 0.000 1.071 178 Y CA -0.348 58.074 58.100 0.537 0.000 1.169 178 Y CB 1.543 40.311 38.460 0.513 0.000 1.192 178 Y HN 0.581 nan 8.280 nan 0.000 0.487 179 I N 5.161 126.136 120.570 0.675 0.000 2.410 179 I HA 0.444 4.614 4.170 0.000 0.000 0.286 179 I C -1.279 175.063 176.117 0.375 0.000 1.009 179 I CA -0.481 61.049 61.300 0.382 0.000 1.111 179 I CB 0.812 38.954 38.000 0.236 0.000 1.262 179 I HN 0.761 nan 8.210 nan 0.000 0.443 180 W N 5.621 127.074 121.300 0.254 0.000 3.349 180 W HA 0.928 5.588 4.660 0.000 0.000 0.325 180 W C -0.739 175.871 176.519 0.151 0.000 1.198 180 W CA -1.075 56.365 57.345 0.159 0.000 0.985 180 W CB 0.592 30.116 29.460 0.107 0.000 1.556 180 W HN 0.749 nan 8.180 nan 0.000 0.610 181 G N -0.315 108.763 108.800 0.464 0.000 2.550 181 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 181 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 181 G C -2.033 173.062 174.900 0.325 0.000 1.402 181 G CA -0.322 44.970 45.100 0.320 0.000 0.784 181 G HN 1.105 nan 8.290 nan 0.000 0.482 182 V N -1.109 118.924 119.914 0.198 0.000 2.876 182 V HA 0.776 4.896 4.120 0.000 0.000 0.312 182 V C -0.871 175.120 176.094 -0.171 0.000 1.085 182 V CA -0.848 61.445 62.300 -0.012 0.000 0.945 182 V CB 1.734 33.529 31.823 -0.046 0.000 1.017 182 V HN 1.073 nan 8.190 nan 0.000 0.428 183 H N 5.088 123.963 119.070 -0.325 0.000 2.489 183 H HA 0.497 5.053 4.556 0.000 0.000 0.322 183 H C -1.050 174.160 175.328 -0.197 0.000 1.091 183 H CA -0.776 55.114 56.048 -0.262 0.000 1.291 183 H CB 1.015 30.690 29.762 -0.146 0.000 1.436 183 H HN 0.856 nan 8.280 nan 0.000 0.480 184 H N 6.207 125.213 119.070 -0.106 0.000 2.700 184 H HA 0.207 4.763 4.556 -0.000 0.000 0.269 184 H C -2.401 172.745 175.328 -0.303 0.000 1.222 184 H CA -1.956 53.994 56.048 -0.164 0.000 1.254 184 H CB 0.770 30.551 29.762 0.031 0.000 1.413 184 H HN 0.537 nan 8.280 nan 0.000 0.507 185 P HA -0.090 nan 4.420 nan 0.000 0.267 185 P C 1.148 178.491 177.300 0.071 0.000 1.200 185 P CA 0.304 63.345 63.100 -0.099 0.000 0.772 185 P CB 0.945 32.657 31.700 0.022 0.000 0.855 186 S N 0.536 116.314 115.700 0.130 0.000 2.402 186 S HA -0.027 4.443 4.470 0.000 0.000 0.229 186 S C 0.818 175.475 174.600 0.094 0.000 1.021 186 S CA 1.303 59.574 58.200 0.118 0.000 0.974 186 S CB -0.872 62.402 63.200 0.123 0.000 0.800 186 S HN 0.669 nan 8.310 nan 0.000 0.484 187 T N -2.264 112.343 114.554 0.087 0.000 2.816 187 T HA 0.471 4.821 4.350 0.000 0.000 0.299 187 T C 0.119 174.859 174.700 0.065 0.000 1.230 187 T CA -0.861 61.282 62.100 0.072 0.000 1.007 187 T CB 1.037 69.947 68.868 0.070 0.000 1.289 187 T HN -0.085 nan 8.240 nan 0.000 0.508 188 N N 0.303 119.036 118.700 0.054 0.000 2.120 188 N HA -0.105 4.635 4.740 0.000 0.000 0.188 188 N C 1.757 177.295 175.510 0.047 0.000 1.024 188 N CA 1.450 54.530 53.050 0.050 0.000 0.852 188 N CB -0.467 38.044 38.487 0.040 0.000 1.003 188 N HN 0.603 nan 8.380 nan 0.000 0.424 189 Q N 1.100 120.926 119.800 0.042 0.000 2.112 189 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 189 Q C 1.912 177.929 176.000 0.029 0.000 0.987 189 Q CA 1.187 57.010 55.803 0.032 0.000 0.858 189 Q CB -0.261 28.496 28.738 0.031 0.000 0.905 189 Q HN 0.487 nan 8.270 nan 0.000 0.420 190 E N -0.161 120.064 120.200 0.043 0.000 2.051 190 E HA -0.279 4.071 4.350 0.000 0.000 0.192 190 E C 2.005 178.626 176.600 0.035 0.000 0.991 190 E CA 1.158 57.584 56.400 0.043 0.000 0.799 190 E CB 0.066 29.820 29.700 0.090 0.000 0.748 190 E HN 0.290 nan 8.360 nan 0.000 0.449 191 Q N 0.273 120.125 119.800 0.086 0.000 2.002 191 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 191 Q C 2.087 178.154 176.000 0.112 0.000 0.988 191 Q CA 3.231 59.130 55.803 0.160 0.000 0.843 191 Q CB -0.707 28.111 28.738 0.132 0.000 0.908 191 Q HN 0.343 nan 8.270 nan 0.000 0.420 192 T N -1.070 113.522 114.554 0.064 0.000 2.915 192 T HA -0.088 4.262 4.350 0.000 0.000 0.269 192 T C 1.726 176.432 174.700 0.010 0.000 1.071 192 T CA 1.196 63.323 62.100 0.045 0.000 1.132 192 T CB -0.422 68.467 68.868 0.035 0.000 0.878 192 T HN 0.280 nan 8.240 nan 0.000 0.479 193 N N 0.657 119.344 118.700 -0.021 0.000 2.216 193 N HA 0.014 4.754 4.740 0.000 0.000 0.183 193 N C 1.538 176.976 175.510 -0.120 0.000 1.017 193 N CA 0.837 53.855 53.050 -0.053 0.000 0.861 193 N CB -0.148 38.310 38.487 -0.048 0.000 0.986 193 N HN 0.266 nan 8.380 nan 0.000 0.428 194 L N -0.581 120.494 121.223 -0.248 0.000 2.168 194 L HA 0.052 4.392 4.340 0.000 0.000 0.203 194 L C 0.824 177.417 176.870 -0.462 0.000 1.078 194 L CA 1.245 55.780 54.840 -0.509 0.000 0.780 194 L CB -0.466 41.015 42.059 -0.963 0.000 0.939 194 L HN 0.180 nan 8.230 nan 0.000 0.451 195 Y N -2.725 117.635 120.300 0.100 0.000 2.612 195 Y HA 0.370 4.920 4.550 0.000 0.000 0.250 195 Y C 1.494 177.410 175.900 0.027 0.000 1.175 195 Y CA -0.185 57.951 58.100 0.060 0.000 1.205 195 Y CB 0.255 38.591 38.460 -0.207 0.000 1.201 195 Y HN -0.181 nan 8.280 nan 0.000 0.532 196 V N -2.067 117.926 119.914 0.132 0.000 0.565 196 V HA -0.492 3.628 4.120 0.000 0.000 0.092 196 V C 0.809 176.947 176.094 0.073 0.000 1.978 196 V CA 1.871 64.229 62.300 0.096 0.000 3.460 196 V CB -1.324 30.572 31.823 0.122 0.000 0.751 196 V HN 0.373 nan 8.190 nan 0.000 0.781 197 Q N -0.118 119.719 119.800 0.062 0.000 2.349 197 Q HA 0.564 4.904 4.340 0.000 0.000 0.287 197 Q C 1.059 177.077 176.000 0.031 0.000 1.044 197 Q CA 0.940 56.757 55.803 0.024 0.000 0.918 197 Q CB 0.672 29.393 28.738 -0.028 0.000 1.242 197 Q HN 0.710 nan 8.270 nan 0.000 0.405 198 A N 1.607 124.439 122.820 0.021 0.000 2.119 198 A HA 0.076 4.396 4.320 0.000 0.000 0.216 198 A C 0.658 178.251 177.584 0.015 0.000 1.152 198 A CA 0.976 53.028 52.037 0.024 0.000 0.708 198 A CB 0.332 19.343 19.000 0.019 0.000 0.805 198 A HN 0.448 nan 8.150 nan 0.000 0.460 199 S N -1.092 114.602 115.700 -0.009 0.000 2.677 199 S HA 0.567 5.037 4.470 0.000 0.000 0.283 199 S C 0.110 174.664 174.600 -0.076 0.000 1.159 199 S CA -0.027 58.156 58.200 -0.028 0.000 1.001 199 S CB 0.812 63.999 63.200 -0.021 0.000 1.032 199 S HN 0.678 nan 8.310 nan 0.000 0.487 200 G N 2.284 111.012 108.800 -0.120 0.000 2.543 200 G HA2 0.724 4.684 3.960 0.000 0.000 0.290 200 G HA3 0.724 4.684 3.960 0.000 0.000 0.290 200 G C -0.667 174.132 174.900 -0.167 0.000 1.310 200 G CA -0.743 44.229 45.100 -0.212 0.000 1.025 200 G HN 0.875 nan 8.290 nan 0.000 0.502 201 R N -1.632 118.750 120.500 -0.196 0.000 2.633 201 R HA 0.423 4.763 4.340 0.000 0.000 0.256 201 R C -2.319 173.878 176.300 -0.171 0.000 1.131 201 R CA -0.460 55.549 56.100 -0.152 0.000 0.994 201 R CB 1.728 31.958 30.300 -0.115 0.000 1.261 201 R HN 0.454 nan 8.270 nan 0.000 0.446 202 V N 3.036 122.845 119.914 -0.175 0.000 2.531 202 V HA 0.546 4.666 4.120 0.000 0.000 0.301 202 V C -0.760 175.167 176.094 -0.278 0.000 1.034 202 V CA -0.515 61.649 62.300 -0.228 0.000 0.865 202 V CB 2.267 33.962 31.823 -0.213 0.000 0.995 202 V HN 0.839 nan 8.190 nan 0.000 0.424 203 T N 4.196 118.563 114.554 -0.312 0.000 2.890 203 T HA 0.574 4.924 4.350 0.000 0.000 0.295 203 T C -0.636 173.819 174.700 -0.408 0.000 0.993 203 T CA -0.438 61.479 62.100 -0.304 0.000 0.979 203 T CB 1.541 70.296 68.868 -0.187 0.000 0.967 203 T HN 0.308 nan 8.240 nan 0.000 0.441 204 V N 3.734 123.339 119.914 -0.514 0.000 2.409 204 V HA 0.816 4.936 4.120 0.000 0.000 0.291 204 V C -0.109 175.832 176.094 -0.254 0.000 1.020 204 V CA -0.676 61.303 62.300 -0.534 0.000 0.848 204 V CB 1.500 32.712 31.823 -1.020 0.000 0.990 204 V HN 1.078 nan 8.190 nan 0.000 0.430 205 S N 2.455 118.045 115.700 -0.183 0.000 2.579 205 S HA 0.914 5.384 4.470 0.000 0.000 0.272 205 S C -0.439 174.122 174.600 -0.066 0.000 1.141 205 S CA -0.522 57.621 58.200 -0.096 0.000 0.843 205 S CB 2.389 65.535 63.200 -0.089 0.000 1.122 205 S HN 0.869 nan 8.310 nan 0.000 0.468 206 T N -1.423 113.113 114.554 -0.030 0.000 2.693 206 T HA 0.558 4.908 4.350 0.000 0.000 0.278 206 T C 0.423 175.114 174.700 -0.015 0.000 0.994 206 T CA -1.122 60.970 62.100 -0.014 0.000 1.033 206 T CB 1.132 70.010 68.868 0.017 0.000 1.342 206 T HN 0.537 nan 8.240 nan 0.000 0.538 207 R N -0.591 119.904 120.500 -0.009 0.000 2.323 207 R HA 0.116 4.456 4.340 0.000 0.000 0.198 207 R C 2.278 178.575 176.300 -0.005 0.000 0.988 207 R CA 0.263 56.356 56.100 -0.010 0.000 1.041 207 R CB 0.063 30.357 30.300 -0.010 0.000 0.926 207 R HN 0.455 nan 8.270 nan 0.000 0.476 208 R N -0.090 120.411 120.500 0.002 0.000 2.383 208 R HA 0.109 4.449 4.340 0.000 0.000 0.205 208 R C 0.079 176.384 176.300 0.008 0.000 0.875 208 R CA 0.836 56.941 56.100 0.008 0.000 1.039 208 R CB 0.802 31.112 30.300 0.017 0.000 1.267 208 R HN 0.263 nan 8.270 nan 0.000 0.635 209 S N 0.497 116.202 115.700 0.009 0.000 2.538 209 S HA 0.529 4.999 4.470 0.000 0.000 0.288 209 S C -1.118 173.477 174.600 -0.008 0.000 1.108 209 S CA -0.701 57.503 58.200 0.006 0.000 0.971 209 S CB 1.951 65.165 63.200 0.022 0.000 1.041 209 S HN 0.377 nan 8.310 nan 0.000 0.483 210 Q N 2.419 122.208 119.800 -0.018 0.000 2.304 210 Q HA 0.415 4.755 4.340 0.000 0.000 0.270 210 Q C -1.804 174.175 176.000 -0.035 0.000 1.035 210 Q CA -0.460 55.320 55.803 -0.038 0.000 0.781 210 Q CB 1.821 30.534 28.738 -0.042 0.000 1.261 210 Q HN 0.942 nan 8.270 nan 0.000 0.444 211 Q N 1.589 121.362 119.800 -0.045 0.000 2.305 211 Q HA 0.596 4.936 4.340 0.000 0.000 0.271 211 Q C -1.393 174.556 176.000 -0.085 0.000 1.046 211 Q CA -0.837 54.949 55.803 -0.028 0.000 0.798 211 Q CB 2.449 31.220 28.738 0.053 0.000 1.286 211 Q HN 0.463 nan 8.270 nan 0.000 0.435 212 T N 3.428 117.929 114.554 -0.088 0.000 2.879 212 T HA 0.579 4.929 4.350 0.000 0.000 0.290 212 T C -0.930 173.702 174.700 -0.114 0.000 0.993 212 T CA -0.519 61.507 62.100 -0.124 0.000 0.975 212 T CB 0.728 69.534 68.868 -0.104 0.000 0.981 212 T HN 0.547 nan 8.240 nan 0.000 0.439 213 I N 5.434 125.914 120.570 -0.149 0.000 2.493 213 I HA 0.531 4.701 4.170 0.000 0.000 0.298 213 I C -0.105 175.962 176.117 -0.083 0.000 0.998 213 I CA -1.131 60.087 61.300 -0.136 0.000 1.137 213 I CB 1.769 39.602 38.000 -0.278 0.000 1.310 213 I HN 0.653 nan 8.210 nan 0.000 0.445 214 I N 6.142 126.698 120.570 -0.024 0.000 2.389 214 I HA 0.302 4.472 4.170 0.000 0.000 0.288 214 I C -2.273 173.870 176.117 0.044 0.000 0.999 214 I CA -1.880 59.410 61.300 -0.016 0.000 1.129 214 I CB 2.187 40.181 38.000 -0.010 0.000 1.288 214 I HN 0.200 nan 8.210 nan 0.000 0.444 215 P HA 0.001 nan 4.420 nan 0.000 0.264 215 P C -1.041 176.357 177.300 0.164 0.000 1.183 215 P CA 0.172 63.311 63.100 0.065 0.000 0.763 215 P CB 0.348 32.000 31.700 -0.079 0.000 0.807 216 N N 3.035 121.948 118.700 0.355 0.000 2.531 216 N HA 0.235 4.975 4.740 0.000 0.000 0.268 216 N C -0.569 174.990 175.510 0.081 0.000 1.023 216 N CA -0.504 52.625 53.050 0.131 0.000 0.896 216 N CB 0.814 39.325 38.487 0.039 0.000 1.233 216 N HN 0.231 nan 8.380 nan 0.000 0.512 217 I N 1.799 122.408 120.570 0.064 0.000 2.742 217 I HA 0.209 4.379 4.170 0.000 0.000 0.287 217 I C 1.270 177.412 176.117 0.041 0.000 1.186 217 I CA 1.005 62.337 61.300 0.053 0.000 1.417 217 I CB 0.131 38.160 38.000 0.048 0.000 1.377 217 I HN 0.567 nan 8.210 nan 0.000 0.556 218 G N 3.241 112.071 108.800 0.051 0.000 2.368 218 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 218 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 218 G C -1.541 173.401 174.900 0.069 0.000 1.467 218 G CA -0.744 44.385 45.100 0.048 0.000 0.804 218 G HN 0.360 nan 8.290 nan 0.000 0.535 219 S N -0.113 115.631 115.700 0.074 0.000 2.475 219 S HA 0.664 5.134 4.470 0.000 0.000 0.281 219 S C 0.176 174.834 174.600 0.098 0.000 1.198 219 S CA -0.439 57.823 58.200 0.104 0.000 1.063 219 S CB 0.832 64.101 63.200 0.115 0.000 0.972 219 S HN 0.529 nan 8.310 nan 0.000 0.486 220 R N 2.497 123.070 120.500 0.120 0.000 2.750 220 R HA 0.474 4.814 4.340 0.000 0.000 0.281 220 R C -2.939 173.458 176.300 0.163 0.000 0.972 220 R CA -2.326 53.838 56.100 0.106 0.000 0.912 220 R CB 0.750 31.098 30.300 0.080 0.000 1.187 220 R HN 0.317 nan 8.270 nan 0.000 0.464 221 P HA -0.187 nan 4.420 nan 0.000 0.263 221 P C -0.875 176.585 177.300 0.266 0.000 1.162 221 P CA 0.496 63.699 63.100 0.171 0.000 0.758 221 P CB 0.359 32.113 31.700 0.090 0.000 0.773 222 W N 3.316 124.617 121.300 0.002 0.000 2.308 222 W HA 0.277 4.937 4.660 -0.000 0.000 0.324 222 W C -0.238 176.272 176.519 -0.016 0.000 1.387 222 W CA 0.435 57.778 57.345 -0.002 0.000 1.250 222 W CB 0.128 29.590 29.460 0.002 0.000 1.257 222 W HN 0.007 nan 8.180 nan 0.000 0.554 223 V N 6.038 126.019 119.914 0.112 0.000 2.409 223 V HA 0.307 4.427 4.120 0.000 0.000 0.290 223 V C 0.293 176.382 176.094 -0.009 0.000 1.017 223 V CA -1.307 61.022 62.300 0.049 0.000 0.841 223 V CB 1.198 33.023 31.823 0.005 0.000 1.003 223 V HN 0.646 nan 8.190 nan 0.000 0.426 224 R N 3.607 124.133 120.500 0.043 0.000 3.641 224 R HA -0.222 4.118 4.340 0.000 0.000 0.286 224 R C 1.175 177.465 176.300 -0.018 0.000 1.153 224 R CA 0.736 56.850 56.100 0.023 0.000 0.775 224 R CB -1.671 28.630 30.300 0.002 0.000 1.215 224 R HN 1.547 nan 8.270 nan 0.000 0.474 225 G N -1.078 107.739 108.800 0.028 0.000 2.176 225 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 225 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 225 G C -0.158 174.283 174.900 -0.765 0.000 0.979 225 G CA 0.310 45.281 45.100 -0.215 0.000 0.641 225 G HN 0.273 nan 8.290 nan 0.000 0.530 226 Q N -0.425 119.091 119.800 -0.472 0.000 2.348 226 Q HA 0.403 4.743 4.340 0.000 0.000 0.265 226 Q C -1.940 173.873 176.000 -0.312 0.000 0.998 226 Q CA -1.843 53.675 55.803 -0.475 0.000 0.831 226 Q CB 2.314 30.789 28.738 -0.437 0.000 1.251 226 Q HN 0.141 nan 8.270 nan 0.000 0.456 227 P HA -0.076 nan 4.420 nan 0.000 0.219 227 P C 0.495 177.845 177.300 0.084 0.000 1.150 227 P CA 0.739 63.840 63.100 0.001 0.000 0.814 227 P CB 0.337 32.080 31.700 0.072 0.000 0.787 228 G N 0.052 108.940 108.800 0.147 0.000 2.527 228 G HA2 0.315 4.275 3.960 0.000 0.000 0.248 228 G HA3 0.315 4.275 3.960 0.000 0.000 0.248 228 G C -0.329 174.793 174.900 0.370 0.000 1.231 228 G CA 0.017 45.318 45.100 0.333 0.000 0.838 228 G HN 0.005 nan 8.290 nan 0.000 0.570 229 R N -0.412 120.357 120.500 0.449 0.000 2.807 229 R HA 0.615 4.955 4.340 0.000 0.000 0.276 229 R C -0.906 175.755 176.300 0.601 0.000 0.979 229 R CA -0.764 55.616 56.100 0.467 0.000 0.928 229 R CB 1.932 32.405 30.300 0.289 0.000 1.191 229 R HN 0.419 nan 8.270 nan 0.000 0.471 230 I N 0.351 121.229 120.570 0.513 0.000 2.404 230 I HA 0.362 4.532 4.170 0.000 0.000 0.293 230 I C -0.538 175.738 176.117 0.265 0.000 0.992 230 I CA 0.229 61.716 61.300 0.311 0.000 1.149 230 I CB 2.102 40.217 38.000 0.191 0.000 1.315 230 I HN 0.448 nan 8.210 nan 0.000 0.446 231 S N 6.553 122.367 115.700 0.189 0.000 2.462 231 S HA 0.617 5.087 4.470 0.000 0.000 0.294 231 S C -0.240 174.292 174.600 -0.113 0.000 1.144 231 S CA -0.489 57.779 58.200 0.114 0.000 1.088 231 S CB 0.705 64.106 63.200 0.335 0.000 1.009 231 S HN 0.302 nan 8.310 nan 0.000 0.484 232 I N 3.531 123.898 120.570 -0.338 0.000 2.412 232 I HA 0.458 4.628 4.170 0.000 0.000 0.296 232 I C -1.115 174.529 176.117 -0.789 0.000 0.987 232 I CA -0.614 60.436 61.300 -0.416 0.000 1.180 232 I CB 1.088 38.924 38.000 -0.274 0.000 1.340 232 I HN 0.576 nan 8.210 nan 0.000 0.455 233 Y N 3.642 123.597 120.300 -0.575 0.000 2.605 233 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 233 Y C -0.484 174.948 175.900 -0.780 0.000 1.036 233 Y CA -0.877 56.738 58.100 -0.809 0.000 1.065 233 Y CB 1.625 39.168 38.460 -1.528 0.000 1.288 233 Y HN 0.634 nan 8.280 nan 0.000 0.481 234 W N -1.089 119.948 121.300 -0.437 0.000 2.975 234 W HA 0.885 5.545 4.660 0.000 0.000 0.342 234 W C -1.869 174.741 176.519 0.152 0.000 1.168 234 W CA -1.117 56.124 57.345 -0.173 0.000 1.141 234 W CB 1.657 31.066 29.460 -0.086 0.000 1.445 234 W HN 0.395 nan 8.180 nan 0.000 0.560 235 T N 2.717 117.582 114.554 0.519 0.000 3.237 235 T HA 0.359 4.709 4.350 0.000 0.000 0.319 235 T C -1.096 173.894 174.700 0.484 0.000 1.037 235 T CA -0.552 61.818 62.100 0.449 0.000 1.048 235 T CB 0.753 69.957 68.868 0.560 0.000 1.081 235 T HN 0.425 nan 8.240 nan 0.000 0.455 236 I N 3.480 124.267 120.570 0.362 0.000 2.315 236 I HA 0.393 4.563 4.170 0.000 0.000 0.291 236 I C -0.212 176.043 176.117 0.231 0.000 1.006 236 I CA -0.794 60.684 61.300 0.297 0.000 1.265 236 I CB 1.352 39.501 38.000 0.248 0.000 1.387 236 I HN 0.270 nan 8.210 nan 0.000 0.475 237 V N 7.233 127.287 119.914 0.234 0.000 2.328 237 V HA 0.264 4.384 4.120 0.000 0.000 0.278 237 V C 0.256 176.387 176.094 0.062 0.000 1.021 237 V CA -0.838 61.562 62.300 0.167 0.000 0.838 237 V CB 1.130 33.110 31.823 0.260 0.000 0.999 237 V HN 0.644 nan 8.190 nan 0.000 0.447 238 K N 5.321 125.745 120.400 0.039 0.000 2.168 238 K HA 0.353 4.673 4.320 0.000 0.000 0.258 238 K C -2.517 174.055 176.600 -0.046 0.000 1.010 238 K CA -1.511 54.776 56.287 0.000 0.000 0.929 238 K CB 0.554 33.063 32.500 0.015 0.000 0.998 238 K HN 0.367 nan 8.250 nan 0.000 0.479 239 P HA -0.049 nan 4.420 nan 0.000 0.264 239 P C 0.252 177.509 177.300 -0.073 0.000 1.193 239 P CA 1.123 64.155 63.100 -0.114 0.000 0.763 239 P CB 0.623 32.258 31.700 -0.108 0.000 0.810 240 G N 1.587 110.338 108.800 -0.080 0.000 2.217 240 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 240 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 240 G C 0.393 175.269 174.900 -0.040 0.000 0.990 240 G CA 0.077 45.145 45.100 -0.053 0.000 0.627 240 G HN 0.551 nan 8.290 nan 0.000 0.522 241 D N -0.688 119.690 120.400 -0.036 0.000 2.507 241 D HA 0.720 5.360 4.640 0.000 0.000 0.280 241 D C 0.047 176.337 176.300 -0.016 0.000 1.219 241 D CA 0.294 54.283 54.000 -0.018 0.000 1.085 241 D CB 1.737 42.536 40.800 -0.001 0.000 1.134 241 D HN 0.657 nan 8.370 nan 0.000 0.583 242 V N 1.071 120.982 119.914 -0.005 0.000 3.000 242 V HA 0.402 4.522 4.120 0.000 0.000 0.300 242 V C -1.582 174.504 176.094 -0.013 0.000 1.251 242 V CA -0.800 61.497 62.300 -0.006 0.000 0.972 242 V CB 1.976 33.788 31.823 -0.018 0.000 1.065 242 V HN 0.413 nan 8.190 nan 0.000 0.431 243 L N 6.631 127.838 121.223 -0.027 0.000 2.307 243 L HA 0.828 5.168 4.340 0.000 0.000 0.282 243 L C -0.902 175.903 176.870 -0.109 0.000 1.051 243 L CA 0.200 54.983 54.840 -0.095 0.000 0.804 243 L CB 1.677 43.590 42.059 -0.242 0.000 1.197 243 L HN 0.525 nan 8.230 nan 0.000 0.431 244 V N 6.757 126.591 119.914 -0.134 0.000 2.525 244 V HA 0.459 4.579 4.120 0.000 0.000 0.299 244 V C -0.225 175.755 176.094 -0.191 0.000 1.034 244 V CA -0.413 61.808 62.300 -0.132 0.000 0.863 244 V CB 1.677 33.441 31.823 -0.097 0.000 0.999 244 V HN 0.605 nan 8.190 nan 0.000 0.423 245 I N 5.137 125.594 120.570 -0.188 0.000 2.339 245 I HA 0.470 4.640 4.170 0.000 0.000 0.290 245 I C -0.167 175.878 176.117 -0.120 0.000 0.994 245 I CA -0.209 60.959 61.300 -0.221 0.000 1.191 245 I CB 1.447 39.335 38.000 -0.188 0.000 1.343 245 I HN 0.552 nan 8.210 nan 0.000 0.458 246 N N 4.970 123.581 118.700 -0.148 0.000 2.399 246 N HA 0.460 5.200 4.740 0.000 0.000 0.284 246 N C -1.682 173.772 175.510 -0.095 0.000 1.025 246 N CA -0.031 52.969 53.050 -0.084 0.000 0.885 246 N CB 2.122 40.558 38.487 -0.085 0.000 1.339 246 N HN 0.615 nan 8.380 nan 0.000 0.487 247 S N 2.317 117.999 115.700 -0.030 0.000 2.537 247 S HA 0.330 4.800 4.470 0.000 0.000 0.271 247 S C -0.822 173.797 174.600 0.031 0.000 1.148 247 S CA -0.773 57.401 58.200 -0.043 0.000 0.868 247 S CB 0.412 63.570 63.200 -0.070 0.000 1.115 247 S HN 0.737 nan 8.310 nan 0.000 0.461 248 N N 1.822 120.486 118.700 -0.060 0.000 2.351 248 N HA 0.537 5.277 4.740 0.000 0.000 0.254 248 N C 0.110 175.372 175.510 -0.412 0.000 1.241 248 N CA -0.421 52.598 53.050 -0.053 0.000 0.883 248 N CB 1.095 39.567 38.487 -0.026 0.000 1.202 248 N HN 0.919 nan 8.380 nan 0.000 0.512 249 G N 0.497 108.899 108.800 -0.664 0.000 2.343 249 G HA2 0.137 4.097 3.960 0.000 0.000 0.298 249 G HA3 0.137 4.097 3.960 0.000 0.000 0.298 249 G C -0.642 173.763 174.900 -0.826 0.000 1.644 249 G CA -0.703 43.729 45.100 -1.114 0.000 0.958 249 G HN 0.146 nan 8.290 nan 0.000 0.702 250 N N -2.623 115.324 118.700 -1.255 0.000 2.909 250 N HA -0.186 4.554 4.740 0.000 0.000 0.242 250 N C 0.254 175.556 175.510 -0.346 0.000 0.975 250 N CA 1.286 53.778 53.050 -0.930 0.000 0.921 250 N CB -1.160 36.939 38.487 -0.647 0.000 1.112 250 N HN 1.246 nan 8.380 nan 0.000 0.581 251 L N 0.697 121.802 121.223 -0.196 0.000 2.331 251 L HA 0.475 4.815 4.340 0.000 0.000 0.278 251 L C -0.266 176.547 176.870 -0.094 0.000 1.106 251 L CA -0.301 54.473 54.840 -0.110 0.000 0.824 251 L CB 0.428 42.415 42.059 -0.120 0.000 1.142 251 L HN 0.079 nan 8.230 nan 0.000 0.443 252 I N 6.203 126.731 120.570 -0.071 0.000 2.310 252 I HA 0.424 4.594 4.170 0.000 0.000 0.287 252 I C 0.585 176.700 176.117 -0.003 0.000 1.073 252 I CA 0.017 61.272 61.300 -0.075 0.000 1.216 252 I CB 0.680 38.655 38.000 -0.041 0.000 1.415 252 I HN 0.783 nan 8.210 nan 0.000 0.480 253 A N 8.366 131.085 122.820 -0.168 0.000 2.425 253 A HA 0.577 4.897 4.320 0.000 0.000 0.242 253 A C -2.353 175.279 177.584 0.080 0.000 1.077 253 A CA -0.769 51.121 52.037 -0.245 0.000 0.781 253 A CB -0.404 18.056 19.000 -0.898 0.000 1.020 253 A HN 0.418 nan 8.150 nan 0.000 0.494 254 P HA 0.422 nan 4.420 nan 0.000 0.278 254 P C 0.082 177.771 177.300 0.649 0.000 1.258 254 P CA -0.409 62.970 63.100 0.464 0.000 0.811 254 P CB 0.817 32.825 31.700 0.512 0.000 1.063 255 R N 0.311 121.278 120.500 0.778 0.000 2.373 255 R HA 0.437 4.777 4.340 0.000 0.000 0.221 255 R C 0.849 177.531 176.300 0.637 0.000 0.893 255 R CA 0.155 56.705 56.100 0.750 0.000 1.049 255 R CB 0.583 31.222 30.300 0.565 0.000 1.119 255 R HN 0.723 nan 8.270 nan 0.000 0.535 256 G N -0.109 109.045 108.800 0.589 0.000 2.512 256 G HA2 0.104 4.064 3.960 0.000 0.000 0.181 256 G HA3 0.104 4.064 3.960 0.000 0.000 0.181 256 G C -1.953 172.770 174.900 -0.295 0.000 1.173 256 G CA -0.508 44.513 45.100 -0.132 0.000 0.988 256 G HN 0.107 nan 8.290 nan 0.000 0.485 257 Y N -1.396 118.299 120.300 -1.009 0.000 2.677 257 Y HA 0.865 5.415 4.550 0.000 0.000 0.334 257 Y C -1.556 173.835 175.900 -0.849 0.000 1.154 257 Y CA -2.669 54.950 58.100 -0.802 0.000 1.070 257 Y CB 0.955 38.870 38.460 -0.908 0.000 1.294 257 Y HN 0.471 nan 8.280 nan 0.000 0.475 258 F N 0.775 120.805 119.950 0.133 0.000 2.443 258 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 258 F C 0.366 176.305 175.800 0.231 0.000 1.104 258 F CA -0.983 57.123 58.000 0.177 0.000 1.013 258 F CB 1.998 41.108 39.000 0.184 0.000 1.136 258 F HN 0.433 nan 8.300 nan 0.000 0.470 259 K N 4.163 124.746 120.400 0.306 0.000 2.350 259 K HA 0.410 4.730 4.320 0.000 0.000 0.279 259 K C -0.347 176.312 176.600 0.098 0.000 1.027 259 K CA -0.234 56.136 56.287 0.139 0.000 0.969 259 K CB 0.525 32.983 32.500 -0.070 0.000 0.954 259 K HN 0.692 nan 8.250 nan 0.000 0.474 260 M N 4.871 124.511 119.600 0.067 0.000 2.149 260 M HA 0.446 4.926 4.480 0.000 0.000 0.342 260 M C -0.016 176.277 176.300 -0.012 0.000 1.068 260 M CA -0.301 55.022 55.300 0.037 0.000 0.991 260 M CB 1.602 34.243 32.600 0.068 0.000 1.596 260 M HN 0.532 nan 8.290 nan 0.000 0.439 261 R N 0.931 121.399 120.500 -0.053 0.000 2.854 261 R HA 0.704 5.044 4.340 0.000 0.000 0.271 261 R C -0.442 175.818 176.300 -0.068 0.000 0.996 261 R CA -0.928 55.131 56.100 -0.069 0.000 0.961 261 R CB 1.896 32.132 30.300 -0.107 0.000 1.182 261 R HN 0.647 nan 8.270 nan 0.000 0.479 262 T N -1.572 112.951 114.554 -0.052 0.000 2.855 262 T HA 0.819 5.169 4.350 0.000 0.000 0.281 262 T C 0.275 174.945 174.700 -0.049 0.000 1.007 262 T CA -0.375 61.700 62.100 -0.043 0.000 1.009 262 T CB 2.005 70.862 68.868 -0.019 0.000 0.983 262 T HN 0.816 nan 8.240 nan 0.000 0.455 263 G N 1.087 109.859 108.800 -0.046 0.000 2.393 263 G HA2 0.400 4.360 3.960 0.000 0.000 0.264 263 G HA3 0.400 4.360 3.960 0.000 0.000 0.264 263 G C -0.229 174.661 174.900 -0.018 0.000 1.221 263 G CA -0.230 44.848 45.100 -0.037 0.000 0.912 263 G HN 1.002 nan 8.290 nan 0.000 0.483 264 K N -0.220 120.181 120.400 0.001 0.000 2.437 264 K HA 0.560 4.880 4.320 0.000 0.000 0.205 264 K C 0.623 177.306 176.600 0.138 0.000 1.026 264 K CA 0.578 56.894 56.287 0.048 0.000 1.153 264 K CB 0.061 32.580 32.500 0.031 0.000 0.863 264 K HN 0.626 nan 8.250 nan 0.000 0.502 265 S N 1.012 116.727 115.700 0.026 0.000 2.572 265 S HA 0.479 4.949 4.470 0.000 0.000 0.279 265 S C -0.016 174.646 174.600 0.103 0.000 1.341 265 S CA -0.178 58.008 58.200 -0.023 0.000 1.043 265 S CB 1.095 64.100 63.200 -0.326 0.000 0.887 265 S HN 0.620 nan 8.310 nan 0.000 0.516 266 S N 0.607 116.404 115.700 0.163 0.000 2.703 266 S HA 0.706 5.176 4.470 0.000 0.000 0.273 266 S C -1.695 173.019 174.600 0.189 0.000 1.178 266 S CA -0.776 57.527 58.200 0.173 0.000 0.838 266 S CB 0.721 64.030 63.200 0.182 0.000 1.178 266 S HN 0.667 nan 8.310 nan 0.000 0.494 267 I N 1.763 122.386 120.570 0.089 0.000 2.934 267 I HA 0.763 4.933 4.170 0.000 0.000 0.306 267 I C -1.232 174.888 176.117 0.006 0.000 1.110 267 I CA -0.986 60.339 61.300 0.042 0.000 1.019 267 I CB 1.922 39.907 38.000 -0.026 0.000 1.227 267 I HN 0.880 nan 8.210 nan 0.000 0.434 268 M N 5.528 125.127 119.600 -0.002 0.000 2.421 268 M HA 0.508 4.988 4.480 0.000 0.000 0.287 268 M C -1.798 174.499 176.300 -0.005 0.000 1.183 268 M CA -0.591 54.706 55.300 -0.006 0.000 0.916 268 M CB 2.288 34.877 32.600 -0.017 0.000 1.701 268 M HN 0.495 nan 8.290 nan 0.000 0.470 269 R N 2.528 123.026 120.500 -0.004 0.000 2.229 269 R HA 0.667 5.007 4.340 0.000 0.000 0.328 269 R C -0.926 175.369 176.300 -0.008 0.000 1.009 269 R CA -0.333 55.763 56.100 -0.007 0.000 0.864 269 R CB 1.787 32.082 30.300 -0.008 0.000 1.085 269 R HN 0.747 nan 8.270 nan 0.000 0.453 270 S N 0.604 116.297 115.700 -0.012 0.000 2.672 270 S HA 0.305 4.775 4.470 0.000 0.000 0.271 270 S C -1.183 173.411 174.600 -0.009 0.000 1.171 270 S CA -0.692 57.503 58.200 -0.009 0.000 0.817 270 S CB 1.541 64.736 63.200 -0.008 0.000 1.150 270 S HN 0.608 nan 8.310 nan 0.000 0.478 271 D N 0.605 121.002 120.400 -0.004 0.000 2.538 271 D HA 0.300 4.940 4.640 0.000 0.000 0.241 271 D C -0.055 176.245 176.300 0.000 0.000 1.297 271 D CA 0.013 54.012 54.000 -0.001 0.000 0.804 271 D CB 1.039 41.842 40.800 0.005 0.000 1.122 271 D HN 0.618 nan 8.370 nan 0.000 0.519 272 A N 2.241 125.061 122.820 -0.000 0.000 2.451 272 A HA 0.430 4.750 4.320 0.000 0.000 0.266 272 A C -2.254 175.330 177.584 -0.000 0.000 1.119 272 A CA -0.664 51.376 52.037 0.004 0.000 0.786 272 A CB 0.023 19.029 19.000 0.010 0.000 1.061 272 A HN -0.150 nan 8.150 nan 0.000 0.503 273 P HA 0.069 nan 4.420 nan 0.000 0.266 273 P C -0.615 176.686 177.300 0.001 0.000 1.193 273 P CA 0.489 63.590 63.100 0.001 0.000 0.770 273 P CB 0.364 32.067 31.700 0.005 0.000 0.836 274 I N 2.356 122.924 120.570 -0.003 0.000 2.347 274 I HA 0.207 4.377 4.170 0.000 0.000 0.283 274 I C 0.663 176.781 176.117 0.002 0.000 1.058 274 I CA -0.429 60.870 61.300 -0.002 0.000 1.202 274 I CB 0.732 38.725 38.000 -0.011 0.000 1.386 274 I HN 0.312 nan 8.210 nan 0.000 0.475 275 D N 3.850 124.253 120.400 0.006 0.000 2.478 275 D HA 0.268 4.908 4.640 0.000 0.000 0.269 275 D C -0.222 176.081 176.300 0.006 0.000 1.232 275 D CA -0.026 53.977 54.000 0.006 0.000 1.059 275 D CB 1.193 41.997 40.800 0.008 0.000 1.104 275 D HN 0.258 nan 8.370 nan 0.000 0.566 276 T N 0.748 115.305 114.554 0.004 0.000 3.029 276 T HA 0.509 4.859 4.350 0.000 0.000 0.346 276 T C -0.472 174.230 174.700 0.002 0.000 1.211 276 T CA -0.562 61.540 62.100 0.003 0.000 1.009 276 T CB -0.860 68.009 68.868 0.001 0.000 1.084 276 T HN 0.524 nan 8.240 nan 0.000 0.536 277 c N 1.365 119.967 118.600 0.002 0.000 3.292 277 c HA 0.777 5.347 4.570 0.000 0.000 0.369 277 c C -1.299 172.788 174.090 -0.005 0.000 1.664 277 c CA -1.314 55.016 56.329 0.001 0.000 1.204 277 c CB 0.453 42.966 42.510 0.005 0.000 1.978 277 c HN 0.675 nan 8.230 nan 0.000 0.435 278 I N 2.057 122.622 120.570 -0.007 0.000 2.476 278 I HA 0.518 4.688 4.170 0.000 0.000 0.281 278 I C -0.320 175.790 176.117 -0.013 0.000 1.040 278 I CA 0.239 61.528 61.300 -0.019 0.000 1.094 278 I CB 1.480 39.465 38.000 -0.025 0.000 1.219 278 I HN 0.766 nan 8.210 nan 0.000 0.450 279 S N 3.910 119.604 115.700 -0.010 0.000 2.707 279 S HA 0.294 4.764 4.470 0.000 0.000 0.303 279 S C 0.596 175.207 174.600 0.019 0.000 1.132 279 S CA -0.466 57.742 58.200 0.013 0.000 1.046 279 S CB 1.646 64.869 63.200 0.038 0.000 1.004 279 S HN 0.636 nan 8.310 nan 0.000 0.483 280 E N 2.462 122.672 120.200 0.017 0.000 2.058 280 E HA -0.068 4.282 4.350 0.000 0.000 0.194 280 E C 0.687 177.391 176.600 0.173 0.000 0.997 280 E CA 1.130 57.560 56.400 0.051 0.000 0.801 280 E CB 0.061 29.783 29.700 0.037 0.000 0.746 280 E HN 0.650 nan 8.360 nan 0.000 0.450 281 c N 0.621 119.293 118.600 0.119 0.000 2.369 281 c HA 0.581 5.152 4.570 0.000 0.000 0.358 281 c C -0.068 174.115 174.090 0.154 0.000 1.274 281 c CA -0.862 55.545 56.329 0.130 0.000 1.935 281 c CB -0.989 41.568 42.510 0.079 0.000 2.431 281 c HN 0.272 nan 8.230 nan 0.000 0.545 282 I N 5.709 126.396 120.570 0.195 0.000 2.509 282 I HA 0.540 4.710 4.170 0.000 0.000 0.293 282 I C 0.349 176.552 176.117 0.143 0.000 1.020 282 I CA 0.033 61.442 61.300 0.182 0.000 1.088 282 I CB 2.371 40.518 38.000 0.244 0.000 1.267 282 I HN 0.821 nan 8.210 nan 0.000 0.430 283 T N 1.380 115.994 114.554 0.100 0.000 2.883 283 T HA 0.453 4.803 4.350 0.000 0.000 0.296 283 T C -2.500 172.231 174.700 0.052 0.000 1.117 283 T CA -1.984 60.161 62.100 0.075 0.000 1.006 283 T CB 2.223 71.132 68.868 0.068 0.000 1.191 283 T HN 0.157 nan 8.240 nan 0.000 0.508 284 P HA -0.052 nan 4.420 nan 0.000 0.217 284 P C 0.761 178.074 177.300 0.020 0.000 1.148 284 P CA 1.139 64.250 63.100 0.018 0.000 0.828 284 P CB -0.162 31.541 31.700 0.004 0.000 0.783 285 N N -1.259 117.458 118.700 0.027 0.000 2.521 285 N HA 0.224 4.964 4.740 0.000 0.000 0.188 285 N C 0.898 176.428 175.510 0.033 0.000 1.146 285 N CA 0.955 54.023 53.050 0.029 0.000 0.893 285 N CB -0.071 38.438 38.487 0.037 0.000 0.975 285 N HN 0.140 nan 8.380 nan 0.000 0.451 286 G N -1.389 107.433 108.800 0.037 0.000 2.371 286 G HA2 -0.084 3.876 3.960 0.000 0.000 0.663 286 G HA3 -0.084 3.876 3.960 0.000 0.000 0.663 286 G C -0.791 174.141 174.900 0.054 0.000 1.311 286 G CA -0.872 44.251 45.100 0.040 0.000 0.985 286 G HN 0.041 nan 8.290 nan 0.000 0.566 287 S N -0.797 114.936 115.700 0.055 0.000 2.600 287 S HA 0.744 5.214 4.470 0.000 0.000 0.265 287 S C 0.521 175.155 174.600 0.057 0.000 1.325 287 S CA 0.617 58.857 58.200 0.067 0.000 1.002 287 S CB 0.347 63.585 63.200 0.064 0.000 0.921 287 S HN 1.457 nan 8.310 nan 0.000 0.554 288 I N -1.668 118.938 120.570 0.060 0.000 2.787 288 I HA 0.516 4.686 4.170 0.000 0.000 0.294 288 I C -3.228 172.916 176.117 0.045 0.000 1.365 288 I CA -2.825 58.505 61.300 0.051 0.000 1.029 288 I CB 1.855 39.891 38.000 0.059 0.000 1.313 288 I HN 0.310 nan 8.210 nan 0.000 0.431 289 P HA 0.113 nan 4.420 nan 0.000 0.267 289 P C -0.635 176.676 177.300 0.018 0.000 1.201 289 P CA -0.019 63.094 63.100 0.022 0.000 0.775 289 P CB 0.244 31.953 31.700 0.015 0.000 0.854 290 N N 0.035 118.740 118.700 0.008 0.000 2.416 290 N HA 0.064 4.804 4.740 0.000 0.000 0.267 290 N C -0.167 175.329 175.510 -0.023 0.000 1.294 290 N CA -0.291 52.758 53.050 -0.003 0.000 0.891 290 N CB -0.077 38.413 38.487 0.004 0.000 1.238 290 N HN 0.240 nan 8.380 nan 0.000 0.508 291 D N -0.113 120.274 120.400 -0.022 0.000 2.348 291 D HA 0.027 4.667 4.640 0.000 0.000 0.211 291 D C 0.006 176.274 176.300 -0.054 0.000 0.998 291 D CA 0.459 54.439 54.000 -0.033 0.000 0.873 291 D CB 0.322 41.110 40.800 -0.021 0.000 0.925 291 D HN 0.084 nan 8.370 nan 0.000 0.524 292 K N 0.170 120.533 120.400 -0.061 0.000 2.164 292 K HA 0.314 4.634 4.320 0.000 0.000 0.258 292 K C -1.882 174.606 176.600 -0.187 0.000 0.951 292 K CA -2.267 53.962 56.287 -0.096 0.000 0.844 292 K CB 2.017 34.487 32.500 -0.048 0.000 1.099 292 K HN -0.259 nan 8.250 nan 0.000 0.435 293 P HA -0.136 nan 4.420 nan 0.000 0.215 293 P C -0.578 176.229 177.300 -0.822 0.000 1.153 293 P CA 1.338 63.997 63.100 -0.734 0.000 0.853 293 P CB 0.230 31.228 31.700 -1.171 0.000 0.788 294 F N -1.686 118.260 119.950 -0.007 0.000 2.618 294 F HA 0.563 5.090 4.527 0.000 0.000 0.332 294 F C 0.224 176.015 175.800 -0.015 0.000 1.061 294 F CA -1.049 56.941 58.000 -0.017 0.000 0.974 294 F CB 1.293 40.268 39.000 -0.042 0.000 1.310 294 F HN -0.283 nan 8.300 nan 0.000 0.491 295 Q N -0.464 119.444 119.800 0.179 0.000 2.391 295 Q HA 0.308 4.648 4.340 0.000 0.000 0.279 295 Q C -1.633 174.373 176.000 0.012 0.000 1.028 295 Q CA -0.826 55.039 55.803 0.103 0.000 0.836 295 Q CB 1.796 30.613 28.738 0.133 0.000 1.414 295 Q HN 0.682 nan 8.270 nan 0.000 0.397 296 N N 1.015 119.725 118.700 0.017 0.000 2.238 296 N HA 0.118 4.858 4.740 0.000 0.000 0.235 296 N C 0.090 175.750 175.510 0.250 0.000 1.209 296 N CA 0.216 53.232 53.050 -0.056 0.000 0.879 296 N CB 0.695 39.129 38.487 -0.089 0.000 1.136 296 N HN 0.485 nan 8.380 nan 0.000 0.517 297 V N 0.502 120.579 119.914 0.272 0.000 2.231 297 V HA 0.028 4.148 4.120 0.000 0.000 0.240 297 V C 0.852 177.070 176.094 0.206 0.000 1.039 297 V CA 1.143 63.568 62.300 0.209 0.000 0.998 297 V CB -0.405 31.502 31.823 0.139 0.000 0.639 297 V HN 0.358 nan 8.190 nan 0.000 0.451 298 N N -0.641 118.151 118.700 0.152 0.000 2.367 298 N HA 0.194 4.934 4.740 0.000 0.000 0.278 298 N C 0.301 175.647 175.510 -0.272 0.000 1.117 298 N CA -0.442 52.552 53.050 -0.092 0.000 0.867 298 N CB 2.204 40.669 38.487 -0.037 0.000 1.649 298 N HN 0.348 nan 8.380 nan 0.000 0.479 299 K N 1.278 121.291 120.400 -0.645 0.000 2.365 299 K HA 0.181 4.501 4.320 0.000 0.000 0.199 299 K C 0.447 176.944 176.600 -0.171 0.000 1.045 299 K CA 0.672 56.643 56.287 -0.526 0.000 0.962 299 K CB 0.100 32.248 32.500 -0.586 0.000 0.759 299 K HN 0.409 nan 8.250 nan 0.000 0.469 300 I N 3.333 123.829 120.570 -0.123 0.000 2.379 300 I HA 0.027 4.197 4.170 0.000 0.000 0.290 300 I C 0.106 176.233 176.117 0.016 0.000 1.063 300 I CA -0.182 61.097 61.300 -0.036 0.000 1.351 300 I CB 0.925 38.908 38.000 -0.028 0.000 1.410 300 I HN 0.234 nan 8.210 nan 0.000 0.505 301 T N 2.917 117.501 114.554 0.049 0.000 2.883 301 T HA 0.570 4.920 4.350 0.000 0.000 0.296 301 T C -1.197 173.583 174.700 0.133 0.000 1.117 301 T CA -0.845 61.306 62.100 0.085 0.000 1.006 301 T CB 2.045 70.951 68.868 0.064 0.000 1.191 301 T HN 0.385 nan 8.240 nan 0.000 0.508 302 Y N 0.251 120.555 120.300 0.007 0.000 2.401 302 Y HA 0.585 5.135 4.550 0.000 0.000 0.330 302 Y C 0.143 176.024 175.900 -0.031 0.000 1.071 302 Y CA 0.831 58.914 58.100 -0.028 0.000 1.049 302 Y CB 1.260 39.696 38.460 -0.040 0.000 1.239 302 Y HN 1.558 nan 8.280 nan 0.000 0.437 303 G N 2.513 110.897 108.800 -0.694 0.000 2.549 303 G HA2 0.277 4.237 3.960 0.000 0.000 0.404 303 G HA3 0.277 4.237 3.960 0.000 0.000 0.404 303 G C -1.050 173.765 174.900 -0.141 0.000 1.292 303 G CA -0.552 44.328 45.100 -0.367 0.000 0.935 303 G HN 1.428 nan 8.290 nan 0.000 0.512 304 A N -0.634 122.168 122.820 -0.029 0.000 2.475 304 A HA 0.524 4.844 4.320 0.000 0.000 0.293 304 A C 0.547 178.132 177.584 0.001 0.000 1.252 304 A CA 0.947 52.974 52.037 -0.016 0.000 0.920 304 A CB -1.011 17.991 19.000 0.005 0.000 1.125 304 A HN 1.775 nan 8.150 nan 0.000 0.528 305 c N 3.683 122.280 118.600 -0.004 0.000 2.547 305 c HA 0.567 5.137 4.570 0.000 0.000 0.313 305 c C -2.367 171.738 174.090 0.026 0.000 1.191 305 c CA -1.026 55.315 56.329 0.020 0.000 1.474 305 c CB 1.533 44.066 42.510 0.038 0.000 2.081 305 c HN 0.730 nan 8.230 nan 0.000 0.476 306 P HA 0.139 nan 4.420 nan 0.000 0.266 306 P C -0.482 176.881 177.300 0.104 0.000 1.195 306 P CA 0.119 63.234 63.100 0.025 0.000 0.768 306 P CB 0.479 32.192 31.700 0.022 0.000 0.838 307 K N 2.375 122.866 120.400 0.151 0.000 2.401 307 K HA 0.072 4.392 4.320 0.000 0.000 0.278 307 K C -0.347 176.416 176.600 0.271 0.000 1.018 307 K CA 0.112 56.535 56.287 0.227 0.000 0.981 307 K CB -0.314 32.356 32.500 0.284 0.000 0.933 307 K HN 0.339 nan 8.250 nan 0.000 0.477 308 Y N 3.690 124.056 120.300 0.110 0.000 2.411 308 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 308 Y C -0.179 175.756 175.900 0.058 0.000 1.186 308 Y CA -0.218 57.932 58.100 0.083 0.000 1.381 308 Y CB 0.523 39.014 38.460 0.052 0.000 1.273 308 Y HN 0.301 nan 8.280 nan 0.000 0.546 309 V N 3.112 122.637 119.914 -0.648 0.000 3.114 309 V HA 0.456 4.576 4.120 0.000 0.000 0.308 309 V C 0.151 175.820 176.094 -0.708 0.000 1.168 309 V CA -1.297 60.698 62.300 -0.507 0.000 1.015 309 V CB 2.193 33.797 31.823 -0.366 0.000 1.050 309 V HN 0.824 nan 8.190 nan 0.000 0.433 310 K N 0.195 120.370 120.400 -0.374 0.000 2.097 310 K HA 0.015 4.335 4.320 0.000 0.000 0.205 310 K C 0.606 177.087 176.600 -0.198 0.000 1.050 310 K CA 1.004 57.147 56.287 -0.239 0.000 0.938 310 K CB -0.081 32.361 32.500 -0.098 0.000 0.718 310 K HN 0.886 nan 8.250 nan 0.000 0.442 311 Q N 1.989 121.675 119.800 -0.190 0.000 2.286 311 Q HA -0.052 4.288 4.340 0.000 0.000 0.290 311 Q C 0.155 176.082 176.000 -0.121 0.000 1.049 311 Q CA 0.568 56.290 55.803 -0.135 0.000 0.923 311 Q CB -0.006 28.648 28.738 -0.141 0.000 1.183 311 Q HN 0.342 nan 8.270 nan 0.000 0.383 312 N N 0.780 119.437 118.700 -0.072 0.000 2.353 312 N HA -0.023 4.717 4.740 0.000 0.000 0.185 312 N C -0.399 175.099 175.510 -0.020 0.000 1.098 312 N CA 0.203 53.226 53.050 -0.045 0.000 0.872 312 N CB 0.982 39.455 38.487 -0.023 0.000 0.970 312 N HN 0.542 nan 8.380 nan 0.000 0.467 313 T N -0.356 114.186 114.554 -0.021 0.000 3.291 313 T HA 0.439 4.789 4.350 0.000 0.000 0.344 313 T C -2.290 172.411 174.700 0.001 0.000 1.293 313 T CA -0.760 61.340 62.100 -0.000 0.000 1.108 313 T CB 0.496 69.365 68.868 0.001 0.000 1.231 313 T HN 0.096 nan 8.240 nan 0.000 0.474 314 L N 3.947 125.186 121.223 0.027 0.000 2.491 314 L HA 0.541 4.881 4.340 0.000 0.000 0.267 314 L C -0.729 176.170 176.870 0.048 0.000 0.971 314 L CA -0.892 53.969 54.840 0.034 0.000 0.857 314 L CB 2.084 44.176 42.059 0.054 0.000 1.226 314 L HN 0.491 nan 8.230 nan 0.000 0.408 315 K N 2.807 123.225 120.400 0.030 0.000 2.227 315 K HA 0.485 4.805 4.320 0.000 0.000 0.280 315 K C -0.789 175.829 176.600 0.031 0.000 1.041 315 K CA -0.354 55.950 56.287 0.028 0.000 0.905 315 K CB 1.494 34.004 32.500 0.017 0.000 1.068 315 K HN 0.263 nan 8.250 nan 0.000 0.470 316 L N 3.474 124.716 121.223 0.032 0.000 2.257 316 L HA 0.446 4.786 4.340 0.000 0.000 0.290 316 L C -0.473 176.409 176.870 0.020 0.000 1.044 316 L CA -0.120 54.738 54.840 0.030 0.000 0.810 316 L CB 0.753 42.831 42.059 0.031 0.000 1.193 316 L HN 0.760 nan 8.230 nan 0.000 0.425 317 A N 3.139 125.969 122.820 0.017 0.000 2.511 317 A HA 0.441 4.761 4.320 0.000 0.000 0.242 317 A C 0.811 178.404 177.584 0.015 0.000 1.069 317 A CA 0.503 52.549 52.037 0.014 0.000 0.763 317 A CB -0.145 18.862 19.000 0.012 0.000 1.001 317 A HN 0.900 nan 8.150 nan 0.000 0.498 318 T N -0.574 113.991 114.554 0.017 0.000 3.337 318 T HA 0.566 4.916 4.350 0.000 0.000 0.299 318 T C 0.298 175.016 174.700 0.030 0.000 0.998 318 T CA 0.269 62.381 62.100 0.020 0.000 0.948 318 T CB -0.155 68.724 68.868 0.018 0.000 1.170 318 T HN 1.651 nan 8.240 nan 0.000 0.508 319 G N 1.654 110.474 108.800 0.033 0.000 2.623 319 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 319 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 319 G C -0.460 174.467 174.900 0.045 0.000 1.437 319 G CA -1.130 44.003 45.100 0.055 0.000 0.798 319 G HN 0.521 nan 8.290 nan 0.000 0.488 320 M N -0.137 119.501 119.600 0.065 0.000 2.043 320 M HA 0.491 4.971 4.480 0.000 0.000 0.272 320 M C 0.757 177.066 176.300 0.015 0.000 1.279 320 M CA -0.232 55.084 55.300 0.026 0.000 1.109 320 M CB 0.495 33.107 32.600 0.020 0.000 1.377 320 M HN 0.555 nan 8.290 nan 0.000 0.469 321 R N 1.254 121.743 120.500 -0.018 0.000 2.643 321 R HA 0.084 4.424 4.340 0.000 0.000 0.270 321 R C -1.014 175.290 176.300 0.005 0.000 1.061 321 R CA -0.141 55.950 56.100 -0.014 0.000 1.107 321 R CB 0.376 30.658 30.300 -0.031 0.000 0.999 321 R HN 0.843 nan 8.270 nan 0.000 0.460 322 N N 2.768 121.477 118.700 0.014 0.000 2.457 322 N HA 0.182 4.922 4.740 0.000 0.000 0.250 322 N C -1.568 173.967 175.510 0.042 0.000 0.982 322 N CA -0.503 52.563 53.050 0.028 0.000 0.941 322 N CB 1.459 39.947 38.487 0.002 0.000 1.120 322 N HN 0.333 nan 8.380 nan 0.000 0.505 323 V N 4.677 124.644 119.914 0.089 0.000 2.235 323 V HA 0.394 4.514 4.120 0.000 0.000 0.266 323 V C -1.814 174.325 176.094 0.074 0.000 1.055 323 V CA -1.439 60.915 62.300 0.090 0.000 0.844 323 V CB 0.086 31.994 31.823 0.141 0.000 1.097 323 V HN 0.630 nan 8.190 nan 0.000 0.453 324 P HA 0.095 nan 4.420 nan 0.000 0.272 324 P C -0.098 177.211 177.300 0.015 0.000 1.243 324 P CA -0.049 63.062 63.100 0.018 0.000 0.803 324 P CB 0.511 32.215 31.700 0.007 0.000 0.974 325 E N 0.246 120.448 120.200 0.003 0.000 2.103 325 E HA 0.490 4.840 4.350 0.000 0.000 0.254 325 E C 0.096 176.696 176.600 -0.000 0.000 0.940 325 E CA -0.715 55.685 56.400 -0.001 0.000 0.771 325 E CB 0.209 29.904 29.700 -0.010 0.000 1.153 325 E HN 0.493 nan 8.360 nan 0.000 0.428 326 K N 0.000 120.402 120.400 0.003 0.000 2.780 326 K HA 0.000 4.320 4.320 0.000 0.000 0.191 326 K CA 0.000 56.288 56.287 0.002 0.000 0.838 326 K CB 0.000 32.500 32.500 0.000 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543