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 3oo7_1_A DATA FIRST_RESID 17 DATA SEQUENCE GPITFGSNYS DEAPKAAFAS LMQQATTSTT VPVTVNTTDH NTFQNNISNY DATA SEQUENCE LQGTPDSLAT WFAGYRLQFF AAQGLLTPID DVWDKIGGTF NDAAKSLSKG DATA SEQUENCE LDGHYYLVPL YNYPWVVFYN KSVFQSKGYE VPASWEAFIA LARKMQSDGL DATA SEQUENCE VPLAFADKDG WPALGTFDIL NLRINGYDYH IKLMKHEVPW TDPGVTKVFD DATA SEQUENCE QWRELAAYQQ KGANGRTWQD AAKALENKQA GMMFQGSNQV AANYSAKNLP DATA SEQUENCE DLDFFVFPAI NPQYGTDYMD APTDGFILPK KGKNAAAAKK VLQYIGTAEA DATA SEQUENCE EAAFLKTDHW DVGLANGLIA PTYNDIQKKS VAEIGKCKSV SQFMKRDTVP DATA SEQUENCE DMANAMIKLI QQFIDQPTPE TIATVQKSAE DQAKTIFR 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.426 3.960 -0.889 0.000 0.244 17 G C 0.000 174.903 174.900 0.005 0.000 0.946 17 G CA 0.000 45.101 45.100 0.001 0.000 0.502 18 P HA 0.469 nan 4.420 nan 0.000 0.272 18 P C 0.514 177.828 177.300 0.023 0.000 1.223 18 P CA -0.196 62.914 63.100 0.017 0.000 0.784 18 P CB 1.106 32.819 31.700 0.022 0.000 0.923 19 I N -1.670 118.921 120.570 0.036 0.000 2.982 19 I HA 0.739 4.376 4.170 -0.889 0.000 0.312 19 I C -0.030 176.133 176.117 0.078 0.000 1.041 19 I CA -0.821 60.503 61.300 0.040 0.000 1.053 19 I CB 2.099 40.114 38.000 0.025 0.000 1.248 19 I HN 0.256 nan 8.210 nan 0.000 0.471 20 T N -0.038 114.563 114.554 0.078 0.000 2.940 20 T HA 0.621 4.437 4.350 -0.889 0.000 0.288 20 T C -0.981 173.828 174.700 0.182 0.000 1.033 20 T CA -0.486 61.699 62.100 0.142 0.000 1.033 20 T CB 1.694 70.637 68.868 0.124 0.000 1.079 20 T HN 0.556 nan 8.240 nan 0.000 0.496 21 F N 0.590 120.647 119.950 0.179 0.000 2.539 21 F HA 0.561 4.551 4.527 -0.895 0.000 0.328 21 F C 0.534 176.478 175.800 0.240 0.000 1.148 21 F CA -0.784 57.358 58.000 0.237 0.000 0.940 21 F CB 1.495 40.683 39.000 0.313 0.000 1.194 21 F HN 1.009 nan 8.300 nan 0.000 0.438 22 G N 2.807 111.921 108.800 0.523 0.000 2.358 22 G HA2 0.386 3.812 3.960 -0.889 0.000 0.273 22 G HA3 0.386 3.812 3.960 -0.889 0.000 0.273 22 G C -0.886 174.130 174.900 0.193 0.000 1.215 22 G CA -0.235 45.117 45.100 0.420 0.000 0.910 22 G HN 0.565 nan 8.290 nan 0.000 0.467 23 S N 1.246 116.835 115.700 -0.186 0.000 2.594 23 S HA 0.300 4.236 4.470 -0.889 0.000 0.296 23 S C 0.729 174.825 174.600 -0.840 0.000 1.124 23 S CA -0.917 56.993 58.200 -0.483 0.000 1.011 23 S CB 1.055 64.121 63.200 -0.224 0.000 1.016 23 S HN 0.668 nan 8.310 nan 0.000 0.485 24 N N 3.171 121.223 118.700 -1.081 0.000 2.322 24 N HA 0.044 4.250 4.740 -0.889 0.000 0.194 24 N C -0.797 174.547 175.510 -0.276 0.000 1.126 24 N CA -0.065 52.514 53.050 -0.785 0.000 0.845 24 N CB -0.495 37.533 38.487 -0.765 0.000 0.976 24 N HN 0.555 nan 8.380 nan 0.000 0.475 25 Y N 1.647 121.871 120.300 -0.125 0.000 2.532 25 Y HA 0.145 4.519 4.550 -0.294 0.000 0.337 25 Y C 1.542 177.474 175.900 0.052 0.000 1.274 25 Y CA -0.799 57.319 58.100 0.030 0.000 1.817 25 Y CB -0.216 38.268 38.460 0.041 0.000 1.769 25 Y HN 0.246 nan 8.280 nan 0.000 0.447 26 S N -1.956 113.862 115.700 0.196 0.000 2.503 26 S HA 0.070 4.006 4.470 -0.889 0.000 0.215 26 S C 0.270 174.942 174.600 0.120 0.000 1.003 26 S CA -0.333 57.951 58.200 0.140 0.000 0.910 26 S CB 0.110 63.381 63.200 0.118 0.000 0.790 26 S HN 0.330 nan 8.310 nan 0.000 0.514 27 D N 2.440 122.910 120.400 0.117 0.000 2.382 27 D HA 0.121 4.228 4.640 -0.889 0.000 0.240 27 D C 1.164 177.505 176.300 0.068 0.000 1.146 27 D CA -0.026 54.018 54.000 0.073 0.000 0.897 27 D CB 0.685 41.513 40.800 0.046 0.000 1.197 27 D HN 0.434 nan 8.370 nan 0.000 0.432 28 E N 1.479 121.704 120.200 0.043 0.000 2.049 28 E HA -0.283 3.533 4.350 -0.889 0.000 0.198 28 E C 1.595 178.199 176.600 0.007 0.000 1.007 28 E CA 1.546 57.963 56.400 0.029 0.000 0.809 28 E CB 0.067 29.778 29.700 0.019 0.000 0.749 28 E HN 0.490 nan 8.360 nan 0.000 0.450 29 A N 1.359 124.170 122.820 -0.015 0.000 1.858 29 A HA -0.086 3.700 4.320 -0.889 0.000 0.216 29 A C -0.149 177.368 177.584 -0.112 0.000 1.190 29 A CA 1.644 53.640 52.037 -0.068 0.000 0.617 29 A CB -1.549 17.400 19.000 -0.085 0.000 0.827 29 A HN 0.408 nan 8.150 nan 0.000 0.443 30 P HA -0.142 nan 4.420 nan 0.000 0.219 30 P C 1.407 178.702 177.300 -0.009 0.000 1.150 30 P CA 1.478 64.508 63.100 -0.117 0.000 0.814 30 P CB -0.140 31.605 31.700 0.075 0.000 0.787 31 K N 0.662 121.122 120.400 0.100 0.000 2.032 31 K HA -0.159 3.627 4.320 -0.889 0.000 0.209 31 K C 2.093 178.757 176.600 0.105 0.000 1.048 31 K CA 1.775 58.160 56.287 0.163 0.000 0.927 31 K CB -0.652 31.929 32.500 0.136 0.000 0.712 31 K HN -0.059 nan 8.250 nan 0.000 0.441 32 A N 1.014 123.847 122.820 0.022 0.000 1.902 32 A HA -0.093 3.693 4.320 -0.889 0.000 0.217 32 A C 2.341 179.891 177.584 -0.057 0.000 1.181 32 A CA 1.940 53.967 52.037 -0.017 0.000 0.623 32 A CB -0.776 18.198 19.000 -0.042 0.000 0.818 32 A HN 0.537 nan 8.150 nan 0.000 0.443 33 A N -1.524 121.214 122.820 -0.136 0.000 1.930 33 A HA 0.015 3.802 4.320 -0.889 0.000 0.217 33 A C 2.017 179.586 177.584 -0.025 0.000 1.175 33 A CA 1.510 53.403 52.037 -0.240 0.000 0.627 33 A CB -0.627 17.968 19.000 -0.675 0.000 0.815 33 A HN 0.639 nan 8.150 nan 0.000 0.443 34 F N 0.899 120.840 119.950 -0.014 0.000 2.206 34 F HA 0.055 4.224 4.527 -0.596 0.000 0.298 34 F C 2.449 178.264 175.800 0.025 0.000 1.090 34 F CA 0.810 58.878 58.000 0.114 0.000 1.323 34 F CB -0.384 38.661 39.000 0.075 0.000 1.028 34 F HN 0.239 nan 8.300 nan 0.000 0.492 35 A N -0.907 121.888 122.820 -0.041 0.000 1.902 35 A HA -0.193 3.593 4.320 -0.889 0.000 0.217 35 A C 2.386 179.874 177.584 -0.160 0.000 1.181 35 A CA 1.878 53.845 52.037 -0.117 0.000 0.623 35 A CB -1.458 17.537 19.000 -0.007 0.000 0.818 35 A HN 0.425 nan 8.150 nan 0.000 0.443 36 S N -0.723 114.912 115.700 -0.108 0.000 2.370 36 S HA -0.167 3.770 4.470 -0.889 0.000 0.226 36 S C 1.943 176.477 174.600 -0.111 0.000 1.033 36 S CA 1.604 59.746 58.200 -0.096 0.000 1.011 36 S CB -0.482 62.674 63.200 -0.074 0.000 0.852 36 S HN 0.496 nan 8.310 nan 0.000 0.457 37 L N 1.412 122.566 121.223 -0.115 0.000 2.042 37 L HA -0.005 3.802 4.340 -0.889 0.000 0.210 37 L C 2.244 178.988 176.870 -0.210 0.000 1.076 37 L CA 1.862 56.658 54.840 -0.073 0.000 0.749 37 L CB -0.570 41.505 42.059 0.026 0.000 0.893 37 L HN 0.318 nan 8.230 nan 0.000 0.432 38 M N -1.222 118.127 119.600 -0.419 0.000 2.229 38 M HA -0.161 3.786 4.480 -0.889 0.000 0.264 38 M C 2.218 178.367 176.300 -0.251 0.000 1.063 38 M CA 1.408 56.474 55.300 -0.390 0.000 1.114 38 M CB -1.067 31.239 32.600 -0.489 0.000 1.387 38 M HN 0.424 nan 8.290 nan 0.000 0.420 39 Q N -0.058 119.623 119.800 -0.199 0.000 2.084 39 Q HA -0.196 3.610 4.340 -0.889 0.000 0.202 39 Q C 2.082 177.976 176.000 -0.177 0.000 0.978 39 Q CA 1.355 57.068 55.803 -0.150 0.000 0.844 39 Q CB -0.196 28.478 28.738 -0.107 0.000 0.898 39 Q HN 0.613 nan 8.270 nan 0.000 0.426 40 Q N -0.119 119.570 119.800 -0.185 0.000 2.167 40 Q HA -0.113 3.694 4.340 -0.889 0.000 0.202 40 Q C 2.080 177.748 176.000 -0.553 0.000 0.970 40 Q CA 1.131 56.799 55.803 -0.225 0.000 0.855 40 Q CB -0.134 28.569 28.738 -0.057 0.000 0.911 40 Q HN 0.361 nan 8.270 nan 0.000 0.438 41 A N 0.494 122.901 122.820 -0.688 0.000 1.930 41 A HA -0.141 3.645 4.320 -0.889 0.000 0.217 41 A C 2.205 179.497 177.584 -0.487 0.000 1.175 41 A CA 1.656 53.111 52.037 -0.970 0.000 0.627 41 A CB -0.637 18.058 19.000 -0.509 0.000 0.815 41 A HN 0.270 nan 8.150 nan 0.000 0.443 42 T N -0.282 114.094 114.554 -0.296 0.000 2.777 42 T HA -0.099 3.717 4.350 -0.889 0.000 0.266 42 T C 2.010 176.611 174.700 -0.165 0.000 1.040 42 T CA 1.868 63.863 62.100 -0.176 0.000 1.141 42 T CB -0.492 68.305 68.868 -0.119 0.000 0.868 42 T HN 0.534 nan 8.240 nan 0.000 0.444 43 T N 1.324 115.768 114.554 -0.183 0.000 2.759 43 T HA -0.109 3.708 4.350 -0.889 0.000 0.269 43 T C 2.301 176.923 174.700 -0.130 0.000 1.042 43 T CA 1.526 63.546 62.100 -0.134 0.000 1.140 43 T CB -0.353 68.444 68.868 -0.119 0.000 0.864 43 T HN 0.350 nan 8.240 nan 0.000 0.455 44 S N 0.651 116.228 115.700 -0.205 0.000 2.388 44 S HA -0.079 3.858 4.470 -0.889 0.000 0.223 44 S C 2.288 176.835 174.600 -0.088 0.000 1.034 44 S CA 1.636 59.757 58.200 -0.133 0.000 0.963 44 S CB -0.360 62.742 63.200 -0.162 0.000 0.827 44 S HN 0.725 nan 8.310 nan 0.000 0.481 45 T N -1.982 112.498 114.554 -0.124 0.000 3.044 45 T HA 0.140 3.956 4.350 -0.889 0.000 0.250 45 T C 1.286 175.956 174.700 -0.051 0.000 1.081 45 T CA 1.484 63.547 62.100 -0.062 0.000 1.040 45 T CB -0.283 68.554 68.868 -0.052 0.000 0.962 45 T HN 0.784 nan 8.240 nan 0.000 0.506 46 T N -0.625 113.889 114.554 -0.067 0.000 6.974 46 T HA -0.211 3.605 4.350 -0.889 0.000 0.287 46 T C 0.104 174.779 174.700 -0.043 0.000 2.146 46 T CA 0.691 62.762 62.100 -0.050 0.000 3.451 46 T CB -2.674 66.175 68.868 -0.032 0.000 1.630 46 T HN 0.509 nan 8.240 nan 0.000 1.173 47 V N 3.936 123.823 119.914 -0.045 0.000 2.405 47 V HA 0.438 4.024 4.120 -0.889 0.000 0.264 47 V C -1.764 174.314 176.094 -0.028 0.000 1.048 47 V CA -1.393 60.891 62.300 -0.027 0.000 0.966 47 V CB 0.645 32.460 31.823 -0.013 0.000 1.015 47 V HN 0.349 nan 8.190 nan 0.000 0.477 48 P HA 0.262 nan 4.420 nan 0.000 0.271 48 P C -0.814 176.496 177.300 0.016 0.000 1.218 48 P CA -0.070 63.024 63.100 -0.010 0.000 0.780 48 P CB 0.808 32.506 31.700 -0.003 0.000 0.901 49 V N 2.622 122.549 119.914 0.023 0.000 2.577 49 V HA 0.317 3.904 4.120 -0.889 0.000 0.303 49 V C -0.101 176.043 176.094 0.083 0.000 1.042 49 V CA -0.374 61.972 62.300 0.076 0.000 0.872 49 V CB 2.090 33.963 31.823 0.083 0.000 0.998 49 V HN 0.425 nan 8.190 nan 0.000 0.423 50 T N 4.298 118.926 114.554 0.123 0.000 2.743 50 T HA 0.424 4.240 4.350 -0.889 0.000 0.292 50 T C -0.131 174.689 174.700 0.200 0.000 0.972 50 T CA -0.245 61.931 62.100 0.126 0.000 0.967 50 T CB 1.213 70.144 68.868 0.105 0.000 0.926 50 T HN 0.364 nan 8.240 nan 0.000 0.459 51 V N 5.634 125.663 119.914 0.191 0.000 2.368 51 V HA 0.255 3.841 4.120 -0.889 0.000 0.266 51 V C 0.216 176.444 176.094 0.222 0.000 1.045 51 V CA -0.865 61.596 62.300 0.268 0.000 0.899 51 V CB 0.353 32.339 31.823 0.271 0.000 1.006 51 V HN 0.733 nan 8.190 nan 0.000 0.470 52 N N 3.483 122.329 118.700 0.243 0.000 2.485 52 N HA 0.326 4.533 4.740 -0.889 0.000 0.243 52 N C -0.050 175.551 175.510 0.151 0.000 0.987 52 N CA -0.153 53.011 53.050 0.190 0.000 0.940 52 N CB 1.600 40.213 38.487 0.210 0.000 1.122 52 N HN 0.569 nan 8.380 nan 0.000 0.509 53 T N 1.354 115.977 114.554 0.116 0.000 2.837 53 T HA 0.471 4.288 4.350 -0.889 0.000 0.285 53 T C 0.242 174.979 174.700 0.062 0.000 0.984 53 T CA -0.163 61.972 62.100 0.060 0.000 1.049 53 T CB 1.021 69.941 68.868 0.085 0.000 0.947 53 T HN 0.225 nan 8.240 nan 0.000 0.472 54 T N 2.238 116.802 114.554 0.017 0.000 2.861 54 T HA 0.320 4.136 4.350 -0.889 0.000 0.287 54 T C -0.324 174.423 174.700 0.078 0.000 1.003 54 T CA -0.832 61.326 62.100 0.097 0.000 0.977 54 T CB 1.631 70.646 68.868 0.246 0.000 0.996 54 T HN 0.739 nan 8.240 nan 0.000 0.448 55 D N 0.679 121.143 120.400 0.107 0.000 2.703 55 D HA -0.138 3.968 4.640 -0.889 0.000 0.225 55 D C 1.269 177.660 176.300 0.153 0.000 1.119 55 D CA 0.785 54.858 54.000 0.122 0.000 0.845 55 D CB 0.508 41.377 40.800 0.115 0.000 1.182 55 D HN 0.720 nan 8.370 nan 0.000 0.493 56 H N 3.449 122.558 119.070 0.066 0.000 2.265 56 H HA -0.179 3.826 4.556 -0.918 0.000 0.295 56 H C 1.489 176.901 175.328 0.140 0.000 1.084 56 H CA 2.580 58.669 56.048 0.070 0.000 1.261 56 H CB -0.013 29.772 29.762 0.038 0.000 1.360 56 H HN 0.628 nan 8.280 nan 0.000 0.487 57 N N -1.107 117.753 118.700 0.267 0.000 2.104 57 N HA -0.160 4.046 4.740 -0.889 0.000 0.190 57 N C 1.673 177.266 175.510 0.138 0.000 1.024 57 N CA 1.563 54.731 53.050 0.197 0.000 0.853 57 N CB -0.076 38.515 38.487 0.173 0.000 1.008 57 N HN 0.391 nan 8.380 nan 0.000 0.424 58 T N 1.080 115.713 114.554 0.132 0.000 2.652 58 T HA -0.188 3.628 4.350 -0.889 0.000 0.267 58 T C 1.525 176.288 174.700 0.104 0.000 1.039 58 T CA 1.001 63.165 62.100 0.107 0.000 1.153 58 T CB -0.609 68.323 68.868 0.107 0.000 0.863 58 T HN 0.176 nan 8.240 nan 0.000 0.428 59 F N 2.729 122.655 119.950 -0.040 0.000 2.032 59 F HA -0.299 3.726 4.527 -0.837 0.000 0.297 59 F C 2.673 178.447 175.800 -0.044 0.000 1.125 59 F CA 2.144 60.083 58.000 -0.101 0.000 1.202 59 F CB -0.722 38.186 39.000 -0.154 0.000 0.958 59 F HN 0.292 nan 8.300 nan 0.000 0.491 60 Q N -0.367 119.538 119.800 0.175 0.000 2.002 60 Q HA -0.270 3.536 4.340 -0.889 0.000 0.204 60 Q C 1.852 177.929 176.000 0.128 0.000 0.988 60 Q CA 1.704 57.675 55.803 0.280 0.000 0.843 60 Q CB -1.073 27.888 28.738 0.371 0.000 0.908 60 Q HN 0.367 nan 8.270 nan 0.000 0.420 61 N N 1.133 119.897 118.700 0.105 0.000 2.242 61 N HA -0.186 4.021 4.740 -0.889 0.000 0.191 61 N C 1.011 176.527 175.510 0.011 0.000 1.005 61 N CA 1.649 54.740 53.050 0.068 0.000 0.877 61 N CB -0.362 38.163 38.487 0.062 0.000 0.983 61 N HN 0.388 nan 8.380 nan 0.000 0.439 62 N N -0.362 118.303 118.700 -0.058 0.000 2.236 62 N HA 0.116 4.323 4.740 -0.889 0.000 0.196 62 N C 1.232 176.618 175.510 -0.207 0.000 1.114 62 N CA -0.240 52.747 53.050 -0.104 0.000 0.859 62 N CB 0.097 38.530 38.487 -0.089 0.000 0.982 62 N HN 0.004 nan 8.380 nan 0.000 0.493 63 I N 0.059 120.450 120.570 -0.298 0.000 2.145 63 I HA -0.293 3.343 4.170 -0.889 0.000 0.244 63 I C 2.167 177.973 176.117 -0.518 0.000 1.075 63 I CA 1.428 62.404 61.300 -0.539 0.000 1.332 63 I CB -0.835 36.735 38.000 -0.716 0.000 1.033 63 I HN 0.176 nan 8.210 nan 0.000 0.410 64 S N 0.077 115.590 115.700 -0.311 0.000 2.356 64 S HA -0.253 3.683 4.470 -0.889 0.000 0.223 64 S C 2.141 176.622 174.600 -0.199 0.000 1.032 64 S CA 1.836 59.882 58.200 -0.258 0.000 1.005 64 S CB -0.737 62.516 63.200 0.089 0.000 0.867 64 S HN 0.710 nan 8.310 nan 0.000 0.449 65 N N -0.855 117.775 118.700 -0.117 0.000 2.120 65 N HA -0.206 4.000 4.740 -0.889 0.000 0.188 65 N C 1.881 177.325 175.510 -0.110 0.000 1.024 65 N CA 1.628 54.626 53.050 -0.087 0.000 0.852 65 N CB -0.431 38.028 38.487 -0.047 0.000 1.003 65 N HN 0.622 nan 8.380 nan 0.000 0.424 66 Y N 1.816 121.957 120.300 -0.264 0.000 2.114 66 Y HA -0.166 3.860 4.550 -0.874 0.000 0.282 66 Y C 2.228 177.959 175.900 -0.281 0.000 1.165 66 Y CA 1.556 59.489 58.100 -0.278 0.000 1.148 66 Y CB -0.464 37.757 38.460 -0.398 0.000 0.972 66 Y HN 0.056 nan 8.280 nan 0.000 0.504 67 L N 0.084 121.092 121.223 -0.358 0.000 2.141 67 L HA -0.223 3.583 4.340 -0.889 0.000 0.209 67 L C 2.237 178.905 176.870 -0.336 0.000 1.094 67 L CA 1.480 56.060 54.840 -0.433 0.000 0.763 67 L CB -0.512 41.248 42.059 -0.499 0.000 0.908 67 L HN 0.397 nan 8.230 nan 0.000 0.437 68 Q N -0.683 118.962 119.800 -0.258 0.000 2.424 68 Q HA 0.058 3.864 4.340 -0.889 0.000 0.204 68 Q C 1.682 177.582 176.000 -0.167 0.000 0.933 68 Q CA 0.553 56.249 55.803 -0.178 0.000 0.929 68 Q CB 0.280 28.947 28.738 -0.120 0.000 1.037 68 Q HN 0.532 nan 8.270 nan 0.000 0.511 69 G N 1.579 110.256 108.800 -0.205 0.000 3.142 69 G HA2 -0.004 3.423 3.960 -0.889 0.000 0.178 69 G HA3 -0.004 3.423 3.960 -0.889 0.000 0.178 69 G C 0.331 175.116 174.900 -0.192 0.000 1.941 69 G CA 0.542 45.539 45.100 -0.171 0.000 0.902 69 G HN 0.286 nan 8.290 nan 0.000 0.517 70 T N 0.391 114.816 114.554 -0.215 0.000 3.401 70 T HA 0.557 4.373 4.350 -0.889 0.000 0.341 70 T C -2.540 171.983 174.700 -0.294 0.000 1.674 70 T CA -1.327 60.654 62.100 -0.198 0.000 1.600 70 T CB 1.471 70.273 68.868 -0.110 0.000 0.974 70 T HN 0.307 nan 8.240 nan 0.000 0.672 71 P HA 0.306 nan 4.420 nan 0.000 0.272 71 P C -0.318 176.825 177.300 -0.261 0.000 1.240 71 P CA -0.283 62.370 63.100 -0.745 0.000 0.791 71 P CB 0.933 32.114 31.700 -0.865 0.000 0.978 72 D N -0.031 120.347 120.400 -0.035 0.000 2.384 72 D HA 0.019 4.125 4.640 -0.889 0.000 0.244 72 D C 1.506 177.799 176.300 -0.012 0.000 1.251 72 D CA -0.067 53.973 54.000 0.067 0.000 0.961 72 D CB 0.476 41.405 40.800 0.216 0.000 1.116 72 D HN 0.283 nan 8.370 nan 0.000 0.484 73 S N -0.691 114.988 115.700 -0.034 0.000 2.399 73 S HA -0.035 3.901 4.470 -0.889 0.000 0.231 73 S C 0.907 175.421 174.600 -0.144 0.000 1.022 73 S CA 0.789 58.941 58.200 -0.079 0.000 0.983 73 S CB 0.087 63.245 63.200 -0.070 0.000 0.803 73 S HN 0.298 nan 8.310 nan 0.000 0.480 74 L N -0.890 120.169 121.223 -0.272 0.000 2.409 74 L HA 0.778 4.584 4.340 -0.889 0.000 0.255 74 L C -0.995 175.687 176.870 -0.314 0.000 1.027 74 L CA -0.854 53.718 54.840 -0.448 0.000 0.834 74 L CB 2.133 43.532 42.059 -1.099 0.000 1.426 74 L HN 0.098 nan 8.230 nan 0.000 0.411 75 A N -0.212 122.614 122.820 0.009 0.000 2.606 75 A HA 0.720 4.507 4.320 -0.889 0.000 0.293 75 A C -0.675 177.273 177.584 0.607 0.000 1.082 75 A CA -0.482 51.792 52.037 0.395 0.000 0.685 75 A CB 1.749 21.001 19.000 0.420 0.000 1.284 75 A HN 0.627 nan 8.150 nan 0.000 0.408 76 T N -0.708 114.150 114.554 0.507 0.000 2.851 76 T HA 0.513 4.329 4.350 -0.889 0.000 0.298 76 T C -0.068 174.856 174.700 0.373 0.000 0.977 76 T CA -0.167 62.077 62.100 0.239 0.000 1.126 76 T CB 0.608 69.321 68.868 -0.258 0.000 0.916 76 T HN 0.760 nan 8.240 nan 0.000 0.529 77 W N 3.540 124.776 121.300 -0.107 0.000 3.265 77 W HA 0.586 4.691 4.660 -0.925 0.000 0.413 77 W C -1.996 174.442 176.519 -0.134 0.000 1.047 77 W CA -1.628 55.603 57.345 -0.191 0.000 1.210 77 W CB 1.658 30.984 29.460 -0.223 0.000 1.476 77 W HN 0.731 nan 8.180 nan 0.000 0.624 78 F N -0.183 119.483 119.950 -0.474 0.000 2.741 78 F HA 0.749 4.710 4.527 -0.944 0.000 0.313 78 F C -0.455 175.248 175.800 -0.161 0.000 1.153 78 F CA -1.404 56.378 58.000 -0.362 0.000 0.931 78 F CB 0.001 38.720 39.000 -0.468 0.000 1.335 78 F HN 0.318 nan 8.300 nan 0.000 0.460 79 A N 0.701 123.626 122.820 0.174 0.000 2.386 79 A HA 0.811 4.597 4.320 -0.889 0.000 0.248 79 A C 0.565 178.287 177.584 0.230 0.000 1.082 79 A CA 0.576 52.714 52.037 0.169 0.000 0.789 79 A CB -0.360 18.720 19.000 0.133 0.000 1.025 79 A HN 2.407 nan 8.150 nan 0.000 0.490 80 G N -1.014 107.901 108.800 0.193 0.000 2.278 80 G HA2 0.044 3.471 3.960 -0.889 0.000 0.265 80 G HA3 0.044 3.471 3.960 -0.889 0.000 0.265 80 G C 0.321 175.340 174.900 0.199 0.000 1.329 80 G CA 0.227 45.452 45.100 0.208 0.000 1.017 80 G HN 1.143 nan 8.290 nan 0.000 0.472 81 Y N 1.123 121.480 120.300 0.095 0.000 2.145 81 Y HA -0.042 3.972 4.550 -0.893 0.000 0.286 81 Y C 3.214 179.136 175.900 0.036 0.000 1.145 81 Y CA 2.698 60.832 58.100 0.058 0.000 1.148 81 Y CB -0.068 38.417 38.460 0.042 0.000 0.981 81 Y HN 0.481 nan 8.280 nan 0.000 0.507 82 R N -0.406 120.263 120.500 0.282 0.000 2.096 82 R HA -0.163 3.643 4.340 -0.889 0.000 0.235 82 R C 2.114 178.408 176.300 -0.011 0.000 1.127 82 R CA 1.390 57.509 56.100 0.031 0.000 0.968 82 R CB -0.699 29.741 30.300 0.233 0.000 0.861 82 R HN 0.361 nan 8.270 nan 0.000 0.440 83 L N 1.491 122.872 121.223 0.263 0.000 1.990 83 L HA -0.265 3.542 4.340 -0.889 0.000 0.213 83 L C 2.004 178.887 176.870 0.022 0.000 1.072 83 L CA 1.891 56.870 54.840 0.231 0.000 0.755 83 L CB -0.433 41.777 42.059 0.251 0.000 0.889 83 L HN 0.176 nan 8.230 nan 0.000 0.432 84 Q N -1.697 118.076 119.800 -0.045 0.000 2.167 84 Q HA -0.203 3.603 4.340 -0.889 0.000 0.202 84 Q C 2.194 178.063 176.000 -0.218 0.000 0.970 84 Q CA 1.712 57.426 55.803 -0.148 0.000 0.855 84 Q CB -0.321 28.321 28.738 -0.161 0.000 0.911 84 Q HN 0.584 nan 8.270 nan 0.000 0.438 85 F N 0.473 120.170 119.950 -0.422 0.000 2.075 85 F HA -0.223 3.768 4.527 -0.893 0.000 0.297 85 F C 1.578 177.172 175.800 -0.343 0.000 1.113 85 F CA 1.303 59.035 58.000 -0.445 0.000 1.218 85 F CB -0.086 38.596 39.000 -0.531 0.000 0.984 85 F HN -0.058 nan 8.300 nan 0.000 0.472 86 F N 0.540 120.493 119.950 0.005 0.000 2.216 86 F HA -0.046 3.943 4.527 -0.896 0.000 0.300 86 F C 2.519 178.133 175.800 -0.309 0.000 1.085 86 F CA 0.822 58.731 58.000 -0.152 0.000 1.326 86 F CB -1.679 37.225 39.000 -0.160 0.000 1.027 86 F HN 0.073 nan 8.300 nan 0.000 0.497 87 A N -0.053 122.612 122.820 -0.258 0.000 1.929 87 A HA 0.067 3.854 4.320 -0.889 0.000 0.216 87 A C 2.430 179.758 177.584 -0.427 0.000 1.176 87 A CA 1.457 53.128 52.037 -0.611 0.000 0.628 87 A CB -1.151 17.188 19.000 -1.102 0.000 0.816 87 A HN 0.264 nan 8.150 nan 0.000 0.444 88 A N -0.628 121.986 122.820 -0.343 0.000 1.969 88 A HA -0.141 3.645 4.320 -0.889 0.000 0.218 88 A C 2.015 179.442 177.584 -0.263 0.000 1.169 88 A CA 1.333 53.207 52.037 -0.272 0.000 0.635 88 A CB -0.441 18.385 19.000 -0.289 0.000 0.810 88 A HN 0.623 nan 8.150 nan 0.000 0.445 89 Q N -1.429 118.176 119.800 -0.325 0.000 2.436 89 Q HA 0.116 3.922 4.340 -0.889 0.000 0.209 89 Q C 1.120 177.028 176.000 -0.152 0.000 0.965 89 Q CA 0.584 56.232 55.803 -0.259 0.000 0.910 89 Q CB -0.055 28.518 28.738 -0.275 0.000 0.980 89 Q HN 0.927 nan 8.270 nan 0.000 0.491 90 G N 0.958 109.673 108.800 -0.141 0.000 2.137 90 G HA2 -0.253 3.174 3.960 -0.889 0.000 0.237 90 G HA3 -0.253 3.174 3.960 -0.889 0.000 0.237 90 G C 0.532 175.384 174.900 -0.080 0.000 1.002 90 G CA 0.145 45.192 45.100 -0.088 0.000 0.702 90 G HN 0.342 nan 8.290 nan 0.000 0.515 91 L N -0.797 120.369 121.223 -0.095 0.000 2.509 91 L HA 0.388 4.195 4.340 -0.889 0.000 0.222 91 L C 1.175 177.987 176.870 -0.097 0.000 1.123 91 L CA 0.470 55.248 54.840 -0.104 0.000 0.856 91 L CB 0.004 41.986 42.059 -0.127 0.000 0.985 91 L HN 0.226 nan 8.230 nan 0.000 0.456 92 L N -0.714 120.468 121.223 -0.069 0.000 2.346 92 L HA 0.386 4.193 4.340 -0.889 0.000 0.274 92 L C -0.131 176.839 176.870 0.166 0.000 1.007 92 L CA -0.493 54.361 54.840 0.023 0.000 0.818 92 L CB 1.970 44.041 42.059 0.020 0.000 1.284 92 L HN -0.193 nan 8.230 nan 0.000 0.424 93 T N 3.710 118.357 114.554 0.155 0.000 2.851 93 T HA 0.235 4.052 4.350 -0.889 0.000 0.298 93 T C -2.328 172.474 174.700 0.170 0.000 0.977 93 T CA -0.857 61.322 62.100 0.132 0.000 1.126 93 T CB 0.744 69.644 68.868 0.053 0.000 0.916 93 T HN 0.346 nan 8.240 nan 0.000 0.529 94 P HA 0.244 nan 4.420 nan 0.000 0.275 94 P C 0.000 177.209 177.300 -0.153 0.000 1.228 94 P CA -0.327 62.539 63.100 -0.390 0.000 0.786 94 P CB 0.477 31.797 31.700 -0.634 0.000 0.927 95 I N -1.997 118.530 120.570 -0.072 0.000 3.424 95 I HA 0.283 3.919 4.170 -0.889 0.000 0.339 95 I C 0.332 176.559 176.117 0.184 0.000 1.549 95 I CA -0.422 60.932 61.300 0.089 0.000 1.049 95 I CB 0.006 38.109 38.000 0.172 0.000 1.439 95 I HN -0.049 nan 8.210 nan 0.000 0.500 96 D N 3.009 123.492 120.400 0.138 0.000 2.182 96 D HA -0.212 3.894 4.640 -0.889 0.000 0.201 96 D C 1.628 178.041 176.300 0.188 0.000 0.986 96 D CA 2.055 56.200 54.000 0.243 0.000 0.847 96 D CB 0.044 40.975 40.800 0.219 0.000 0.942 96 D HN 0.680 nan 8.370 nan 0.000 0.467 97 D N 0.374 120.841 120.400 0.111 0.000 2.117 97 D HA -0.113 3.993 4.640 -0.889 0.000 0.198 97 D C 2.118 178.452 176.300 0.057 0.000 0.982 97 D CA 0.424 54.470 54.000 0.077 0.000 0.828 97 D CB -0.791 40.036 40.800 0.046 0.000 0.967 97 D HN 0.113 nan 8.370 nan 0.000 0.464 98 V N -0.214 119.729 119.914 0.047 0.000 2.332 98 V HA -0.236 3.350 4.120 -0.889 0.000 0.248 98 V C 2.180 178.196 176.094 -0.131 0.000 1.055 98 V CA 1.749 64.026 62.300 -0.039 0.000 1.038 98 V CB -0.811 30.984 31.823 -0.047 0.000 0.651 98 V HN 0.236 nan 8.190 nan 0.000 0.450 99 W N 0.199 121.404 121.300 -0.159 0.000 2.425 99 W HA -0.069 4.052 4.660 -0.899 0.000 0.277 99 W C 2.262 178.707 176.519 -0.124 0.000 1.231 99 W CA 1.092 58.267 57.345 -0.283 0.000 1.248 99 W CB -0.377 28.590 29.460 -0.823 0.000 1.117 99 W HN 0.281 nan 8.180 nan 0.000 0.568 100 D N 0.013 120.488 120.400 0.124 0.000 2.182 100 D HA -0.159 3.948 4.640 -0.889 0.000 0.201 100 D C 1.926 178.255 176.300 0.048 0.000 0.986 100 D CA 1.202 55.262 54.000 0.100 0.000 0.847 100 D CB -0.065 40.785 40.800 0.083 0.000 0.942 100 D HN 0.116 nan 8.370 nan 0.000 0.467 101 K N 0.424 120.822 120.400 -0.002 0.000 2.166 101 K HA 0.096 3.882 4.320 -0.889 0.000 0.201 101 K C 2.191 178.756 176.600 -0.059 0.000 1.052 101 K CA 0.274 56.544 56.287 -0.027 0.000 0.969 101 K CB 0.255 32.734 32.500 -0.036 0.000 0.761 101 K HN 0.361 nan 8.250 nan 0.000 0.459 102 I N -3.560 116.930 120.570 -0.135 0.000 3.968 102 I HA 0.259 3.896 4.170 -0.889 0.000 0.328 102 I C 1.715 177.803 176.117 -0.048 0.000 1.290 102 I CA 0.284 61.493 61.300 -0.152 0.000 1.163 102 I CB -0.177 37.649 38.000 -0.289 0.000 1.024 102 I HN -0.141 nan 8.210 nan 0.000 0.413 103 G N 1.844 110.672 108.800 0.048 0.000 2.462 103 G HA2 -0.186 3.240 3.960 -0.889 0.000 0.220 103 G HA3 -0.186 3.240 3.960 -0.889 0.000 0.220 103 G C 1.533 176.582 174.900 0.247 0.000 1.121 103 G CA 0.782 46.072 45.100 0.316 0.000 0.758 103 G HN 0.548 nan 8.290 nan 0.000 0.559 104 G N -0.514 108.346 108.800 0.101 0.000 2.679 104 G HA2 0.063 3.489 3.960 -0.889 0.000 0.212 104 G HA3 0.063 3.489 3.960 -0.889 0.000 0.212 104 G C 1.497 176.374 174.900 -0.038 0.000 1.137 104 G CA 1.281 46.410 45.100 0.048 0.000 0.787 104 G HN 0.372 nan 8.290 nan 0.000 0.534 105 T N 0.241 114.704 114.554 -0.151 0.000 3.065 105 T HA 0.297 4.113 4.350 -0.889 0.000 0.252 105 T C -0.186 174.081 174.700 -0.721 0.000 1.099 105 T CA 0.175 61.982 62.100 -0.489 0.000 1.063 105 T CB 0.028 68.434 68.868 -0.770 0.000 0.948 105 T HN 0.100 nan 8.240 nan 0.000 0.506 106 F N 2.578 122.590 119.950 0.103 0.000 2.546 106 F HA 0.477 4.473 4.527 -0.885 0.000 0.320 106 F C 0.444 176.355 175.800 0.185 0.000 1.076 106 F CA -2.131 55.974 58.000 0.175 0.000 0.928 106 F CB 1.076 40.255 39.000 0.299 0.000 1.189 106 F HN -0.063 nan 8.300 nan 0.000 0.465 107 N N 0.123 119.026 118.700 0.338 0.000 2.366 107 N HA 0.086 4.292 4.740 -0.889 0.000 0.277 107 N C 0.352 175.997 175.510 0.224 0.000 1.275 107 N CA -0.260 52.925 53.050 0.225 0.000 0.964 107 N CB 0.238 38.820 38.487 0.158 0.000 1.167 107 N HN 0.470 nan 8.380 nan 0.000 0.568 108 D N -0.679 119.809 120.400 0.147 0.000 2.144 108 D HA -0.047 4.059 4.640 -0.889 0.000 0.199 108 D C 1.662 178.013 176.300 0.085 0.000 0.984 108 D CA 1.781 55.846 54.000 0.109 0.000 0.834 108 D CB -0.551 40.292 40.800 0.071 0.000 0.955 108 D HN 0.680 nan 8.370 nan 0.000 0.465 109 A N 0.884 123.754 122.820 0.084 0.000 1.873 109 A HA 0.016 3.802 4.320 -0.889 0.000 0.215 109 A C 2.313 179.952 177.584 0.091 0.000 1.186 109 A CA 2.005 54.073 52.037 0.052 0.000 0.616 109 A CB -0.773 18.256 19.000 0.048 0.000 0.823 109 A HN 0.215 nan 8.150 nan 0.000 0.442 110 A N -0.113 122.807 122.820 0.166 0.000 1.908 110 A HA -0.211 3.575 4.320 -0.889 0.000 0.218 110 A C 2.118 179.806 177.584 0.173 0.000 1.181 110 A CA 2.024 54.185 52.037 0.208 0.000 0.627 110 A CB -0.463 18.758 19.000 0.368 0.000 0.818 110 A HN 0.552 nan 8.150 nan 0.000 0.445 111 K N -0.220 120.282 120.400 0.170 0.000 2.026 111 K HA -0.080 3.706 4.320 -0.889 0.000 0.208 111 K C 2.404 178.960 176.600 -0.073 0.000 1.048 111 K CA 1.567 57.875 56.287 0.036 0.000 0.929 111 K CB -0.188 32.379 32.500 0.112 0.000 0.713 111 K HN 0.461 nan 8.250 nan 0.000 0.439 112 S N 1.633 117.315 115.700 -0.030 0.000 2.368 112 S HA -0.125 3.811 4.470 -0.889 0.000 0.224 112 S C 1.845 176.435 174.600 -0.016 0.000 1.029 112 S CA 1.399 59.568 58.200 -0.052 0.000 0.988 112 S CB -0.332 62.858 63.200 -0.017 0.000 0.838 112 S HN 0.293 nan 8.310 nan 0.000 0.462 113 L N 0.368 121.611 121.223 0.034 0.000 2.549 113 L HA 0.230 4.037 4.340 -0.889 0.000 0.229 113 L C 1.400 178.315 176.870 0.076 0.000 1.158 113 L CA 1.136 56.021 54.840 0.075 0.000 0.842 113 L CB -0.675 41.441 42.059 0.093 0.000 0.952 113 L HN -0.027 nan 8.230 nan 0.000 0.452 114 S N -1.356 114.367 115.700 0.037 0.000 2.540 114 S HA 0.247 4.183 4.470 -0.889 0.000 0.218 114 S C 0.558 175.184 174.600 0.044 0.000 0.977 114 S CA -0.222 58.030 58.200 0.086 0.000 0.918 114 S CB 0.056 63.323 63.200 0.110 0.000 0.806 114 S HN 0.441 nan 8.310 nan 0.000 0.496 115 K N 1.015 121.373 120.400 -0.071 0.000 2.123 115 K HA 0.594 4.380 4.320 -0.889 0.000 0.248 115 K C 0.511 177.153 176.600 0.070 0.000 0.969 115 K CA -0.615 55.606 56.287 -0.111 0.000 0.882 115 K CB 1.212 33.511 32.500 -0.334 0.000 1.080 115 K HN 0.173 nan 8.250 nan 0.000 0.441 116 G N 0.422 109.347 108.800 0.208 0.000 2.535 116 G HA2 0.208 3.635 3.960 -0.889 0.000 0.303 116 G HA3 0.208 3.635 3.960 -0.889 0.000 0.303 116 G C 0.870 175.788 174.900 0.030 0.000 1.237 116 G CA -0.669 44.520 45.100 0.148 0.000 0.986 116 G HN 0.537 nan 8.290 nan 0.000 0.494 117 L N -0.210 120.998 121.223 -0.024 0.000 2.127 117 L HA -0.065 3.741 4.340 -0.889 0.000 0.211 117 L C 2.052 178.895 176.870 -0.045 0.000 1.089 117 L CA 1.528 56.336 54.840 -0.054 0.000 0.757 117 L CB -0.374 41.636 42.059 -0.081 0.000 0.899 117 L HN 0.669 nan 8.230 nan 0.000 0.434 118 D N -0.520 119.880 120.400 0.000 0.000 2.324 118 D HA 0.063 4.169 4.640 -0.889 0.000 0.235 118 D C 1.484 177.692 176.300 -0.153 0.000 1.095 118 D CA 0.633 54.614 54.000 -0.033 0.000 0.871 118 D CB -0.011 40.831 40.800 0.071 0.000 0.906 118 D HN 0.265 nan 8.370 nan 0.000 0.522 119 G N -0.272 108.442 108.800 -0.143 0.000 2.220 119 G HA2 -0.315 3.111 3.960 -0.889 0.000 0.269 119 G HA3 -0.315 3.111 3.960 -0.889 0.000 0.269 119 G C 0.265 174.957 174.900 -0.346 0.000 0.977 119 G CA 0.376 45.323 45.100 -0.255 0.000 0.634 119 G HN 0.561 nan 8.290 nan 0.000 0.539 120 H N -0.689 118.267 119.070 -0.190 0.000 2.607 120 H HA 0.445 4.467 4.556 -0.890 0.000 0.367 120 H C 0.120 175.161 175.328 -0.478 0.000 1.181 120 H CA -0.065 55.783 56.048 -0.332 0.000 1.402 120 H CB 0.396 29.923 29.762 -0.391 0.000 1.474 120 H HN 0.212 nan 8.280 nan 0.000 0.596 121 Y N 0.662 120.769 120.300 -0.321 0.000 2.299 121 Y HA 0.022 4.037 4.550 -0.892 0.000 0.326 121 Y C 0.246 175.878 175.900 -0.447 0.000 1.164 121 Y CA 0.158 58.032 58.100 -0.377 0.000 1.234 121 Y CB 0.560 38.708 38.460 -0.520 0.000 1.219 121 Y HN 0.550 nan 8.280 nan 0.000 0.497 122 Y N 0.872 121.297 120.300 0.207 0.000 2.437 122 Y HA 0.301 4.314 4.550 -0.895 0.000 0.266 122 Y C -0.552 175.485 175.900 0.229 0.000 1.077 122 Y CA -0.446 57.765 58.100 0.184 0.000 1.235 122 Y CB 0.796 39.327 38.460 0.118 0.000 1.303 122 Y HN 0.421 nan 8.280 nan 0.000 0.536 123 L N 0.246 121.709 121.223 0.399 0.000 2.354 123 L HA 0.796 4.603 4.340 -0.889 0.000 0.269 123 L C -1.149 175.993 176.870 0.453 0.000 1.005 123 L CA -0.861 54.198 54.840 0.365 0.000 0.819 123 L CB 1.891 44.118 42.059 0.281 0.000 1.311 123 L HN -0.260 nan 8.230 nan 0.000 0.423 124 V N 5.797 125.929 119.914 0.362 0.000 2.313 124 V HA 0.467 4.053 4.120 -0.889 0.000 0.278 124 V C -2.107 174.093 176.094 0.176 0.000 1.017 124 V CA -1.391 61.063 62.300 0.256 0.000 0.823 124 V CB 1.094 33.017 31.823 0.165 0.000 1.010 124 V HN 0.685 nan 8.190 nan 0.000 0.443 125 P HA 0.244 nan 4.420 nan 0.000 0.274 125 P C 0.027 177.325 177.300 -0.005 0.000 1.237 125 P CA -0.177 62.906 63.100 -0.028 0.000 0.793 125 P CB 2.353 34.034 31.700 -0.032 0.000 0.977 126 L N 1.449 122.632 121.223 -0.067 0.000 2.678 126 L HA 0.336 4.142 4.340 -0.889 0.000 0.211 126 L C -0.276 176.690 176.870 0.160 0.000 1.043 126 L CA 0.910 55.789 54.840 0.064 0.000 0.881 126 L CB -0.030 42.061 42.059 0.052 0.000 1.361 126 L HN 0.510 nan 8.230 nan 0.000 0.484 127 Y N -0.917 119.473 120.300 0.151 0.000 2.609 127 Y HA 0.702 4.693 4.550 -0.932 0.000 0.336 127 Y C -1.101 174.898 175.900 0.166 0.000 1.129 127 Y CA -1.727 56.488 58.100 0.191 0.000 1.040 127 Y CB 0.289 38.892 38.460 0.239 0.000 1.310 127 Y HN 0.204 nan 8.280 nan 0.000 0.460 128 N N -0.120 118.832 118.700 0.420 0.000 3.204 128 N HA 0.672 4.878 4.740 -0.889 0.000 0.285 128 N C -1.837 173.877 175.510 0.341 0.000 1.536 128 N CA -0.984 52.253 53.050 0.311 0.000 0.832 128 N CB 1.915 40.470 38.487 0.113 0.000 1.645 128 N HN 0.929 nan 8.380 nan 0.000 0.586 129 Y N -4.422 115.982 120.300 0.174 0.000 2.625 129 Y HA 0.858 4.867 4.550 -0.902 0.000 0.338 129 Y C -3.256 172.692 175.900 0.082 0.000 1.123 129 Y CA -2.143 56.021 58.100 0.107 0.000 1.046 129 Y CB 1.706 40.215 38.460 0.082 0.000 1.299 129 Y HN 0.462 nan 8.280 nan 0.000 0.464 130 P HA 0.258 nan 4.420 nan 0.000 0.295 130 P C -1.850 175.408 177.300 -0.070 0.000 1.319 130 P CA -0.367 62.704 63.100 -0.047 0.000 0.940 130 P CB 1.818 33.413 31.700 -0.175 0.000 1.192 131 W N 2.475 123.647 121.300 -0.213 0.000 2.278 131 W HA 0.463 4.585 4.660 -0.897 0.000 0.317 131 W C -0.136 176.192 176.519 -0.318 0.000 1.030 131 W CA 0.226 57.387 57.345 -0.308 0.000 1.334 131 W CB 1.106 30.458 29.460 -0.180 0.000 1.215 131 W HN 0.195 nan 8.180 nan 0.000 0.405 132 V N 0.486 120.133 119.914 -0.446 0.000 3.202 132 V HA 0.675 4.261 4.120 -0.889 0.000 0.306 132 V C -0.957 174.929 176.094 -0.347 0.000 1.283 132 V CA -1.469 60.662 62.300 -0.281 0.000 1.065 132 V CB 1.458 32.856 31.823 -0.709 0.000 1.079 132 V HN -0.069 nan 8.190 nan 0.000 0.448 133 V N 1.598 121.367 119.914 -0.242 0.000 2.364 133 V HA 0.481 4.067 4.120 -0.889 0.000 0.272 133 V C -0.434 175.365 176.094 -0.492 0.000 1.036 133 V CA 0.050 62.176 62.300 -0.290 0.000 0.880 133 V CB 0.314 31.775 31.823 -0.603 0.000 0.991 133 V HN 0.638 nan 8.190 nan 0.000 0.460 134 F N 5.608 125.525 119.950 -0.055 0.000 2.385 134 F HA 0.681 4.673 4.527 -0.892 0.000 0.336 134 F C 0.101 175.960 175.800 0.099 0.000 1.100 134 F CA -0.211 57.771 58.000 -0.029 0.000 1.116 134 F CB 1.130 40.061 39.000 -0.115 0.000 1.166 134 F HN 0.623 nan 8.300 nan 0.000 0.511 135 Y N -0.364 119.993 120.300 0.095 0.000 2.638 135 Y HA 0.502 4.518 4.550 -0.889 0.000 0.335 135 Y C -1.458 174.449 175.900 0.012 0.000 1.155 135 Y CA -1.805 56.316 58.100 0.035 0.000 1.046 135 Y CB 0.860 39.155 38.460 -0.275 0.000 1.303 135 Y HN 0.390 nan 8.280 nan 0.000 0.460 136 N N 2.512 121.328 118.700 0.193 0.000 2.414 136 N HA 0.197 4.404 4.740 -0.889 0.000 0.256 136 N C 0.174 175.799 175.510 0.192 0.000 1.029 136 N CA -0.365 52.770 53.050 0.141 0.000 0.948 136 N CB 1.931 40.571 38.487 0.254 0.000 1.102 136 N HN 0.744 nan 8.380 nan 0.000 0.496 137 K N 0.933 121.342 120.400 0.015 0.000 2.044 137 K HA -0.196 3.590 4.320 -0.889 0.000 0.210 137 K C 1.914 178.648 176.600 0.223 0.000 1.049 137 K CA 1.932 58.305 56.287 0.142 0.000 0.927 137 K CB -0.029 32.495 32.500 0.040 0.000 0.713 137 K HN 0.569 nan 8.250 nan 0.000 0.443 138 S N 0.597 116.395 115.700 0.163 0.000 2.399 138 S HA -0.116 3.820 4.470 -0.889 0.000 0.231 138 S C 2.137 176.838 174.600 0.169 0.000 1.022 138 S CA 1.311 59.596 58.200 0.141 0.000 0.983 138 S CB -0.603 62.659 63.200 0.104 0.000 0.803 138 S HN 0.044 nan 8.310 nan 0.000 0.480 139 V N 0.741 120.803 119.914 0.246 0.000 2.307 139 V HA -0.066 3.521 4.120 -0.889 0.000 0.245 139 V C 2.301 178.549 176.094 0.257 0.000 1.045 139 V CA 1.719 64.171 62.300 0.254 0.000 1.024 139 V CB -1.015 31.023 31.823 0.358 0.000 0.651 139 V HN 0.399 nan 8.190 nan 0.000 0.449 140 F N 0.586 120.633 119.950 0.162 0.000 2.134 140 F HA -0.186 3.808 4.527 -0.888 0.000 0.299 140 F C 2.568 178.354 175.800 -0.023 0.000 1.097 140 F CA 1.571 59.638 58.000 0.111 0.000 1.264 140 F CB -0.738 38.379 39.000 0.195 0.000 1.001 140 F HN 0.186 nan 8.300 nan 0.000 0.479 141 Q N -0.435 119.497 119.800 0.219 0.000 2.046 141 Q HA -0.171 3.635 4.340 -0.889 0.000 0.200 141 Q C 2.493 178.492 176.000 -0.003 0.000 0.975 141 Q CA 2.201 58.061 55.803 0.096 0.000 0.836 141 Q CB -0.393 28.407 28.738 0.103 0.000 0.896 141 Q HN 0.453 nan 8.270 nan 0.000 0.428 142 S N 0.460 116.150 115.700 -0.017 0.000 2.368 142 S HA -0.081 3.856 4.470 -0.889 0.000 0.224 142 S C 1.582 176.084 174.600 -0.164 0.000 1.029 142 S CA 0.780 58.942 58.200 -0.064 0.000 0.988 142 S CB -0.024 63.157 63.200 -0.032 0.000 0.838 142 S HN 0.122 nan 8.310 nan 0.000 0.462 143 K N 1.155 121.353 120.400 -0.336 0.000 2.426 143 K HA 0.275 4.061 4.320 -0.889 0.000 0.193 143 K C 1.275 177.537 176.600 -0.562 0.000 1.028 143 K CA 0.606 56.551 56.287 -0.570 0.000 1.047 143 K CB -0.734 31.132 32.500 -1.056 0.000 0.821 143 K HN 0.648 nan 8.250 nan 0.000 0.513 144 G N 1.936 110.514 108.800 -0.369 0.000 2.248 144 G HA2 -0.250 3.177 3.960 -0.889 0.000 0.263 144 G HA3 -0.250 3.177 3.960 -0.889 0.000 0.263 144 G C -0.779 174.050 174.900 -0.119 0.000 1.082 144 G CA -0.253 44.734 45.100 -0.187 0.000 0.863 144 G HN 0.129 nan 8.290 nan 0.000 0.495 145 Y N 0.347 120.499 120.300 -0.246 0.000 2.323 145 Y HA 0.583 4.600 4.550 -0.890 0.000 0.331 145 Y C 0.694 176.396 175.900 -0.329 0.000 1.092 145 Y CA -1.789 56.016 58.100 -0.490 0.000 1.150 145 Y CB 1.044 38.809 38.460 -1.159 0.000 1.200 145 Y HN 0.192 nan 8.280 nan 0.000 0.472 146 E N 1.862 121.994 120.200 -0.114 0.000 2.191 146 E HA 0.297 4.113 4.350 -0.889 0.000 0.274 146 E C -0.688 175.839 176.600 -0.122 0.000 0.948 146 E CA -0.986 55.379 56.400 -0.059 0.000 0.802 146 E CB 2.651 32.310 29.700 -0.069 0.000 1.137 146 E HN 0.314 nan 8.360 nan 0.000 0.397 147 V N 5.329 125.181 119.914 -0.103 0.000 2.539 147 V HA -0.000 3.586 4.120 -0.889 0.000 0.300 147 V C -1.731 174.114 176.094 -0.414 0.000 1.019 147 V CA -0.493 61.585 62.300 -0.370 0.000 1.160 147 V CB -0.304 31.340 31.823 -0.299 0.000 0.901 147 V HN 0.488 nan 8.190 nan 0.000 0.481 148 P HA 0.361 nan 4.420 nan 0.000 0.293 148 P C 0.071 177.207 177.300 -0.274 0.000 1.300 148 P CA -0.464 62.433 63.100 -0.339 0.000 0.792 148 P CB 1.885 33.450 31.700 -0.225 0.000 0.925 149 A N 3.206 125.937 122.820 -0.148 0.000 2.030 149 A HA 0.140 3.927 4.320 -0.889 0.000 0.215 149 A C 1.070 178.633 177.584 -0.036 0.000 1.164 149 A CA 0.864 52.854 52.037 -0.078 0.000 0.697 149 A CB -0.371 18.599 19.000 -0.050 0.000 0.827 149 A HN 0.663 nan 8.150 nan 0.000 0.457 150 S N -3.116 112.569 115.700 -0.025 0.000 2.638 150 S HA 0.369 4.306 4.470 -0.889 0.000 0.302 150 S C 0.549 175.205 174.600 0.093 0.000 1.096 150 S CA -0.518 57.709 58.200 0.045 0.000 0.953 150 S CB 0.677 63.906 63.200 0.049 0.000 1.107 150 S HN 0.437 nan 8.310 nan 0.000 0.503 151 W N 1.695 122.983 121.300 -0.021 0.000 2.335 151 W HA -0.205 3.921 4.660 -0.890 0.000 0.311 151 W C 1.686 178.243 176.519 0.062 0.000 1.213 151 W CA 2.408 59.776 57.345 0.038 0.000 1.274 151 W CB -0.354 29.137 29.460 0.051 0.000 1.148 151 W HN 1.092 nan 8.180 nan 0.000 0.498 152 E N 0.472 120.766 120.200 0.156 0.000 2.049 152 E HA -0.256 3.560 4.350 -0.889 0.000 0.198 152 E C 2.306 178.848 176.600 -0.097 0.000 1.007 152 E CA 2.275 58.688 56.400 0.023 0.000 0.809 152 E CB -0.557 29.177 29.700 0.056 0.000 0.749 152 E HN 0.151 nan 8.360 nan 0.000 0.450 153 A N 0.225 123.001 122.820 -0.073 0.000 1.933 153 A HA -0.170 3.616 4.320 -0.889 0.000 0.218 153 A C 2.042 179.520 177.584 -0.177 0.000 1.175 153 A CA 1.370 53.334 52.037 -0.122 0.000 0.628 153 A CB -0.893 18.045 19.000 -0.103 0.000 0.814 153 A HN 0.538 nan 8.150 nan 0.000 0.444 154 F N 0.746 120.478 119.950 -0.365 0.000 2.134 154 F HA -0.158 3.836 4.527 -0.889 0.000 0.299 154 F C 1.936 177.378 175.800 -0.596 0.000 1.097 154 F CA 1.416 59.136 58.000 -0.467 0.000 1.264 154 F CB -0.051 38.642 39.000 -0.512 0.000 1.001 154 F HN 0.138 nan 8.300 nan 0.000 0.479 155 I N 0.596 120.767 120.570 -0.664 0.000 2.252 155 I HA -0.203 3.433 4.170 -0.889 0.000 0.245 155 I C 2.758 178.491 176.117 -0.640 0.000 1.102 155 I CA 1.355 62.165 61.300 -0.817 0.000 1.385 155 I CB -2.134 35.477 38.000 -0.648 0.000 1.064 155 I HN 0.221 nan 8.210 nan 0.000 0.414 156 A N 0.953 123.523 122.820 -0.417 0.000 1.908 156 A HA -0.234 3.553 4.320 -0.889 0.000 0.218 156 A C 2.331 179.690 177.584 -0.375 0.000 1.181 156 A CA 1.738 53.586 52.037 -0.315 0.000 0.627 156 A CB -0.949 17.923 19.000 -0.213 0.000 0.818 156 A HN 0.393 nan 8.150 nan 0.000 0.445 157 L N -0.361 120.597 121.223 -0.442 0.000 2.056 157 L HA 0.004 3.811 4.340 -0.889 0.000 0.207 157 L C 2.628 179.132 176.870 -0.610 0.000 1.078 157 L CA 2.195 56.723 54.840 -0.519 0.000 0.749 157 L CB -0.853 40.895 42.059 -0.518 0.000 0.901 157 L HN 0.326 nan 8.230 nan 0.000 0.433 158 A N -0.319 122.063 122.820 -0.731 0.000 1.933 158 A HA -0.217 3.569 4.320 -0.889 0.000 0.218 158 A C 2.426 179.679 177.584 -0.551 0.000 1.175 158 A CA 1.811 53.403 52.037 -0.743 0.000 0.628 158 A CB -0.538 17.779 19.000 -1.138 0.000 0.814 158 A HN 0.523 nan 8.150 nan 0.000 0.444 159 R N -0.806 119.364 120.500 -0.549 0.000 2.075 159 R HA -0.125 3.681 4.340 -0.889 0.000 0.232 159 R C 2.294 178.485 176.300 -0.182 0.000 1.126 159 R CA 1.557 57.496 56.100 -0.268 0.000 0.963 159 R CB -0.231 29.943 30.300 -0.210 0.000 0.858 159 R HN 0.409 nan 8.270 nan 0.000 0.435 160 K N 1.132 121.390 120.400 -0.237 0.000 2.057 160 K HA -0.076 3.710 4.320 -0.889 0.000 0.207 160 K C 1.920 178.432 176.600 -0.146 0.000 1.049 160 K CA 1.587 57.774 56.287 -0.167 0.000 0.931 160 K CB -0.141 32.252 32.500 -0.178 0.000 0.714 160 K HN 0.067 nan 8.250 nan 0.000 0.440 161 M N 0.183 119.615 119.600 -0.281 0.000 2.108 161 M HA -0.224 3.722 4.480 -0.889 0.000 0.261 161 M C 2.320 178.593 176.300 -0.045 0.000 1.066 161 M CA 1.818 57.005 55.300 -0.189 0.000 1.107 161 M CB -0.317 32.115 32.600 -0.281 0.000 1.356 161 M HN 0.217 nan 8.290 nan 0.000 0.406 162 Q N -0.574 119.201 119.800 -0.041 0.000 2.061 162 Q HA -0.147 3.660 4.340 -0.889 0.000 0.204 162 Q C 2.126 178.138 176.000 0.020 0.000 0.984 162 Q CA 1.734 57.550 55.803 0.021 0.000 0.846 162 Q CB -0.204 28.573 28.738 0.065 0.000 0.902 162 Q HN 0.432 nan 8.270 nan 0.000 0.421 163 S N 0.827 116.531 115.700 0.005 0.000 2.474 163 S HA -0.092 3.845 4.470 -0.889 0.000 0.235 163 S C 0.832 175.446 174.600 0.024 0.000 0.997 163 S CA 0.810 59.017 58.200 0.011 0.000 0.949 163 S CB -0.018 63.182 63.200 -0.000 0.000 0.766 163 S HN 0.286 nan 8.310 nan 0.000 0.517 164 D N 0.445 120.867 120.400 0.038 0.000 2.340 164 D HA 0.206 4.312 4.640 -0.889 0.000 0.220 164 D C 1.297 177.633 176.300 0.060 0.000 1.039 164 D CA 0.497 54.535 54.000 0.063 0.000 0.866 164 D CB 0.057 40.935 40.800 0.131 0.000 0.913 164 D HN 0.416 nan 8.370 nan 0.000 0.523 165 G N 1.042 109.871 108.800 0.049 0.000 2.182 165 G HA2 -0.241 3.185 3.960 -0.889 0.000 0.248 165 G HA3 -0.241 3.185 3.960 -0.889 0.000 0.248 165 G C -0.282 174.655 174.900 0.062 0.000 1.042 165 G CA 0.065 45.194 45.100 0.049 0.000 0.775 165 G HN 0.284 nan 8.290 nan 0.000 0.501 166 L N 0.338 121.602 121.223 0.068 0.000 2.385 166 L HA 0.705 4.512 4.340 -0.889 0.000 0.273 166 L C 0.444 177.359 176.870 0.075 0.000 0.990 166 L CA -0.985 53.906 54.840 0.085 0.000 0.821 166 L CB 2.231 44.360 42.059 0.117 0.000 1.279 166 L HN 0.116 nan 8.230 nan 0.000 0.412 167 V N 8.672 128.640 119.914 0.091 0.000 2.452 167 V HA 0.030 3.616 4.120 -0.889 0.000 0.286 167 V C -1.464 174.692 176.094 0.104 0.000 0.995 167 V CA -0.423 61.939 62.300 0.103 0.000 1.116 167 V CB 0.433 32.328 31.823 0.120 0.000 0.954 167 V HN 0.792 nan 8.190 nan 0.000 0.473 168 P HA -0.057 nan 4.420 nan 0.000 0.214 168 P C 0.202 177.559 177.300 0.095 0.000 1.163 168 P CA 1.105 64.217 63.100 0.020 0.000 0.883 168 P CB 0.254 31.920 31.700 -0.056 0.000 0.788 169 L N -1.025 120.286 121.223 0.146 0.000 2.345 169 L HA 0.488 4.294 4.340 -0.889 0.000 0.274 169 L C 0.016 177.059 176.870 0.287 0.000 0.999 169 L CA -1.267 53.709 54.840 0.226 0.000 0.849 169 L CB 1.266 43.458 42.059 0.222 0.000 1.220 169 L HN -0.131 nan 8.230 nan 0.000 0.422 170 A N 3.324 126.321 122.820 0.295 0.000 2.540 170 A HA 0.379 4.165 4.320 -0.889 0.000 0.239 170 A C -0.885 176.964 177.584 0.442 0.000 1.061 170 A CA 0.602 52.821 52.037 0.303 0.000 0.758 170 A CB 0.073 19.224 19.000 0.253 0.000 0.991 170 A HN 0.519 nan 8.150 nan 0.000 0.502 171 F N 0.938 121.008 119.950 0.200 0.000 2.628 171 F HA 0.621 4.614 4.527 -0.890 0.000 0.309 171 F C -0.340 175.573 175.800 0.189 0.000 1.108 171 F CA -0.164 57.976 58.000 0.233 0.000 0.971 171 F CB 1.702 40.865 39.000 0.271 0.000 1.279 171 F HN 0.964 nan 8.300 nan 0.000 0.441 172 A N 3.646 126.178 122.820 -0.479 0.000 2.547 172 A HA 0.609 4.395 4.320 -0.889 0.000 0.297 172 A C -1.313 175.971 177.584 -0.500 0.000 1.056 172 A CA -0.313 51.503 52.037 -0.368 0.000 0.688 172 A CB 1.672 20.608 19.000 -0.107 0.000 1.282 172 A HN 0.686 nan 8.150 nan 0.000 0.400 173 D N 0.204 120.407 120.400 -0.329 0.000 2.567 173 D HA 0.084 4.190 4.640 -0.889 0.000 0.268 173 D C 1.069 177.294 176.300 -0.125 0.000 1.448 173 D CA 0.112 53.978 54.000 -0.223 0.000 0.811 173 D CB 0.359 41.067 40.800 -0.154 0.000 1.192 173 D HN 0.539 nan 8.370 nan 0.000 0.488 174 K N 0.468 120.800 120.400 -0.113 0.000 2.103 174 K HA -0.126 3.660 4.320 -0.889 0.000 0.207 174 K C 0.838 177.399 176.600 -0.066 0.000 1.048 174 K CA 1.539 57.785 56.287 -0.068 0.000 0.930 174 K CB 0.163 32.628 32.500 -0.058 0.000 0.716 174 K HN 0.065 nan 8.250 nan 0.000 0.444 175 D N -0.829 119.492 120.400 -0.132 0.000 2.350 175 D HA -0.061 4.045 4.640 -0.889 0.000 0.216 175 D C 1.391 177.609 176.300 -0.135 0.000 0.968 175 D CA 1.254 55.159 54.000 -0.157 0.000 0.894 175 D CB 0.276 40.853 40.800 -0.372 0.000 0.909 175 D HN 0.570 nan 8.370 nan 0.000 0.520 176 G N 1.110 109.849 108.800 -0.101 0.000 2.708 176 G HA2 -0.333 3.093 3.960 -0.889 0.000 0.229 176 G HA3 -0.333 3.093 3.960 -0.889 0.000 0.229 176 G C 1.195 176.179 174.900 0.141 0.000 1.236 176 G CA 0.449 45.575 45.100 0.043 0.000 0.749 176 G HN 0.423 nan 8.290 nan 0.000 0.515 177 W N 0.713 122.146 121.300 0.222 0.000 2.467 177 W HA 0.228 4.363 4.660 -0.874 0.000 0.275 177 W C -0.829 175.967 176.519 0.463 0.000 1.239 177 W CA 1.333 58.872 57.345 0.324 0.000 1.266 177 W CB -1.672 27.985 29.460 0.327 0.000 1.112 177 W HN 0.380 nan 8.180 nan 0.000 0.576 178 P HA -0.130 nan 4.420 nan 0.000 0.216 178 P C 2.097 179.733 177.300 0.560 0.000 1.150 178 P CA 3.468 66.710 63.100 0.236 0.000 0.837 178 P CB -0.322 31.224 31.700 -0.258 0.000 0.786 179 A N -0.863 122.225 122.820 0.447 0.000 2.066 179 A HA -0.087 3.699 4.320 -0.889 0.000 0.218 179 A C 2.073 180.020 177.584 0.606 0.000 1.157 179 A CA 0.873 53.311 52.037 0.669 0.000 0.670 179 A CB -1.482 17.946 19.000 0.713 0.000 0.804 179 A HN 0.118 nan 8.150 nan 0.000 0.453 180 L N -0.667 120.816 121.223 0.434 0.000 2.127 180 L HA -0.175 3.632 4.340 -0.889 0.000 0.211 180 L C 2.748 179.621 176.870 0.006 0.000 1.089 180 L CA 1.120 56.058 54.840 0.163 0.000 0.757 180 L CB -0.928 41.061 42.059 -0.116 0.000 0.899 180 L HN 0.484 nan 8.230 nan 0.000 0.434 181 G N -0.604 108.292 108.800 0.160 0.000 2.422 181 G HA2 -0.234 3.192 3.960 -0.889 0.000 0.218 181 G HA3 -0.234 3.192 3.960 -0.889 0.000 0.218 181 G C 1.594 176.636 174.900 0.236 0.000 1.146 181 G CA 1.276 46.457 45.100 0.135 0.000 0.769 181 G HN 0.278 nan 8.290 nan 0.000 0.547 182 T N 0.558 115.238 114.554 0.209 0.000 2.777 182 T HA -0.086 3.730 4.350 -0.889 0.000 0.266 182 T C 1.901 176.208 174.700 -0.654 0.000 1.040 182 T CA 1.018 62.901 62.100 -0.362 0.000 1.141 182 T CB -0.271 68.273 68.868 -0.541 0.000 0.868 182 T HN 0.254 nan 8.240 nan 0.000 0.444 183 F N 2.542 122.199 119.950 -0.487 0.000 2.069 183 F HA -0.182 3.810 4.527 -0.891 0.000 0.298 183 F C 1.951 177.548 175.800 -0.338 0.000 1.113 183 F CA 1.566 59.355 58.000 -0.351 0.000 1.214 183 F CB -0.367 38.630 39.000 -0.004 0.000 0.978 183 F HN 0.052 nan 8.300 nan 0.000 0.474 184 D N 0.436 120.752 120.400 -0.139 0.000 2.106 184 D HA -0.224 3.882 4.640 -0.889 0.000 0.191 184 D C 2.214 178.172 176.300 -0.568 0.000 0.997 184 D CA 1.779 55.578 54.000 -0.336 0.000 0.834 184 D CB -0.628 40.007 40.800 -0.276 0.000 0.956 184 D HN 0.343 nan 8.370 nan 0.000 0.448 185 I N 0.463 120.723 120.570 -0.517 0.000 2.394 185 I HA -0.132 3.505 4.170 -0.889 0.000 0.251 185 I C 2.150 177.820 176.117 -0.744 0.000 1.136 185 I CA 0.769 61.696 61.300 -0.620 0.000 1.425 185 I CB -0.148 37.384 38.000 -0.780 0.000 1.079 185 I HN -0.023 nan 8.210 nan 0.000 0.425 186 L N -0.132 120.594 121.223 -0.828 0.000 2.056 186 L HA -0.210 3.597 4.340 -0.889 0.000 0.207 186 L C 2.276 178.776 176.870 -0.616 0.000 1.078 186 L CA 1.394 55.804 54.840 -0.717 0.000 0.749 186 L CB -0.779 40.835 42.059 -0.741 0.000 0.901 186 L HN 0.294 nan 8.230 nan 0.000 0.433 187 N N 0.411 118.678 118.700 -0.721 0.000 2.084 187 N HA -0.151 4.055 4.740 -0.889 0.000 0.190 187 N C 1.887 177.134 175.510 -0.439 0.000 1.030 187 N CA 1.327 54.032 53.050 -0.574 0.000 0.849 187 N CB -0.196 37.960 38.487 -0.552 0.000 1.012 187 N HN 0.165 nan 8.380 nan 0.000 0.423 188 L N 0.097 121.035 121.223 -0.475 0.000 2.079 188 L HA -0.121 3.685 4.340 -0.889 0.000 0.210 188 L C 2.375 179.146 176.870 -0.165 0.000 1.081 188 L CA 0.972 55.617 54.840 -0.325 0.000 0.752 188 L CB -0.279 41.635 42.059 -0.242 0.000 0.896 188 L HN 0.155 nan 8.230 nan 0.000 0.433 189 R N -0.206 120.185 120.500 -0.181 0.000 2.115 189 R HA 0.042 3.848 4.340 -0.889 0.000 0.226 189 R C 2.051 178.347 176.300 -0.007 0.000 1.100 189 R CA 1.169 57.241 56.100 -0.047 0.000 0.980 189 R CB -0.172 30.079 30.300 -0.082 0.000 0.875 189 R HN 0.432 nan 8.270 nan 0.000 0.445 190 I N -0.459 120.024 120.570 -0.146 0.000 3.039 190 I HA -0.052 3.584 4.170 -0.889 0.000 0.270 190 I C 0.858 176.929 176.117 -0.076 0.000 1.150 190 I CA 0.804 62.031 61.300 -0.121 0.000 1.448 190 I CB 0.104 37.952 38.000 -0.254 0.000 1.197 190 I HN 0.098 nan 8.210 nan 0.000 0.450 191 N N -0.105 118.416 118.700 -0.299 0.000 2.294 191 N HA 0.289 4.495 4.740 -0.889 0.000 0.186 191 N C 0.401 175.475 175.510 -0.727 0.000 1.107 191 N CA 0.470 53.245 53.050 -0.458 0.000 0.884 191 N CB 1.113 39.113 38.487 -0.811 0.000 1.030 191 N HN 0.327 nan 8.380 nan 0.000 0.482 192 G N 0.413 108.604 108.800 -1.015 0.000 2.661 192 G HA2 -0.325 3.101 3.960 -0.889 0.000 0.685 192 G HA3 -0.325 3.101 3.960 -0.889 0.000 0.685 192 G C -0.170 174.344 174.900 -0.644 0.000 1.298 192 G CA -0.254 44.061 45.100 -1.310 0.000 0.855 192 G HN 0.168 nan 8.290 nan 0.000 0.560 193 Y N 0.429 120.147 120.300 -0.971 0.000 2.184 193 Y HA -0.002 4.013 4.550 -0.892 0.000 0.290 193 Y C 2.635 178.305 175.900 -0.382 0.000 1.129 193 Y CA 2.619 60.208 58.100 -0.852 0.000 1.144 193 Y CB -0.045 37.537 38.460 -1.464 0.000 0.995 193 Y HN 0.537 nan 8.280 nan 0.000 0.513 194 D N -0.737 119.522 120.400 -0.235 0.000 2.149 194 D HA -0.252 3.854 4.640 -0.889 0.000 0.198 194 D C 1.883 178.055 176.300 -0.213 0.000 0.990 194 D CA 1.727 55.615 54.000 -0.187 0.000 0.839 194 D CB -0.725 40.057 40.800 -0.030 0.000 0.948 194 D HN 0.532 nan 8.370 nan 0.000 0.460 195 Y N 0.411 120.540 120.300 -0.285 0.000 2.200 195 Y HA -0.227 3.790 4.550 -0.889 0.000 0.290 195 Y C 2.518 178.250 175.900 -0.280 0.000 1.137 195 Y CA 1.893 59.839 58.100 -0.257 0.000 1.163 195 Y CB -0.301 38.019 38.460 -0.234 0.000 0.988 195 Y HN 0.032 nan 8.280 nan 0.000 0.518 196 H N 0.084 118.992 119.070 -0.269 0.000 2.319 196 H HA -0.193 3.829 4.556 -0.891 0.000 0.299 196 H C 1.986 177.059 175.328 -0.425 0.000 1.092 196 H CA 2.635 58.482 56.048 -0.335 0.000 1.302 196 H CB -0.336 29.227 29.762 -0.330 0.000 1.373 196 H HN 0.309 nan 8.280 nan 0.000 0.497 197 I N 0.977 121.243 120.570 -0.507 0.000 2.226 197 I HA -0.223 3.413 4.170 -0.889 0.000 0.245 197 I C 2.250 178.118 176.117 -0.416 0.000 1.100 197 I CA 1.333 62.334 61.300 -0.498 0.000 1.374 197 I CB -1.066 36.610 38.000 -0.540 0.000 1.057 197 I HN 0.324 nan 8.210 nan 0.000 0.413 198 K N 0.333 120.477 120.400 -0.427 0.000 2.009 198 K HA -0.229 3.558 4.320 -0.889 0.000 0.210 198 K C 2.104 178.384 176.600 -0.533 0.000 1.049 198 K CA 1.325 57.356 56.287 -0.427 0.000 0.929 198 K CB -0.523 31.723 32.500 -0.423 0.000 0.714 198 K HN 0.106 nan 8.250 nan 0.000 0.440 199 L N 1.287 122.076 121.223 -0.723 0.000 2.013 199 L HA -0.228 3.578 4.340 -0.889 0.000 0.212 199 L C 2.157 178.652 176.870 -0.625 0.000 1.073 199 L CA 1.828 56.178 54.840 -0.817 0.000 0.753 199 L CB -0.414 41.087 42.059 -0.930 0.000 0.890 199 L HN 0.220 nan 8.230 nan 0.000 0.432 200 M N -0.698 118.597 119.600 -0.509 0.000 2.149 200 M HA -0.216 3.730 4.480 -0.889 0.000 0.261 200 M C 2.037 178.255 176.300 -0.137 0.000 1.064 200 M CA 1.617 56.756 55.300 -0.269 0.000 1.102 200 M CB -1.097 31.334 32.600 -0.281 0.000 1.369 200 M HN 0.293 nan 8.290 nan 0.000 0.408 201 K N -1.413 118.884 120.400 -0.171 0.000 2.487 201 K HA -0.056 3.730 4.320 -0.889 0.000 0.192 201 K C 0.004 176.352 176.600 -0.419 0.000 1.027 201 K CA 0.073 56.327 56.287 -0.055 0.000 1.054 201 K CB -0.262 32.225 32.500 -0.021 0.000 0.824 201 K HN 0.289 nan 8.250 nan 0.000 0.510 202 H N 0.708 119.375 119.070 -0.673 0.000 2.839 202 H HA -0.139 3.883 4.556 -0.890 0.000 0.298 202 H C 0.013 175.089 175.328 -0.420 0.000 1.224 202 H CA 0.918 56.562 56.048 -0.672 0.000 1.144 202 H CB -1.688 27.427 29.762 -1.080 0.000 1.372 202 H HN 0.407 nan 8.280 nan 0.000 0.408 203 E N -0.830 119.105 120.200 -0.443 0.000 2.442 203 E HA 0.208 4.024 4.350 -0.889 0.000 0.195 203 E C 0.024 176.379 176.600 -0.409 0.000 1.030 203 E CA 0.723 56.899 56.400 -0.374 0.000 0.869 203 E CB 1.045 30.584 29.700 -0.269 0.000 0.857 203 E HN 0.165 nan 8.360 nan 0.000 0.505 204 V N 2.635 122.248 119.914 -0.503 0.000 2.656 204 V HA 0.287 3.873 4.120 -0.889 0.000 0.307 204 V C -2.417 173.388 176.094 -0.483 0.000 1.051 204 V CA -2.153 59.870 62.300 -0.462 0.000 0.893 204 V CB 2.356 33.826 31.823 -0.588 0.000 0.999 204 V HN -0.028 nan 8.190 nan 0.000 0.426 205 P HA 0.178 nan 4.420 nan 0.000 0.281 205 P C -0.101 177.165 177.300 -0.056 0.000 1.249 205 P CA -0.386 62.647 63.100 -0.112 0.000 0.810 205 P CB 0.968 32.661 31.700 -0.012 0.000 1.008 206 W N 0.773 122.126 121.300 0.089 0.000 2.538 206 W HA -0.100 4.024 4.660 -0.892 0.000 0.254 206 W C 1.995 178.579 176.519 0.109 0.000 1.249 206 W CA 1.723 59.122 57.345 0.090 0.000 1.253 206 W CB -1.155 28.342 29.460 0.062 0.000 1.130 206 W HN 0.358 nan 8.180 nan 0.000 0.618 207 T N -3.501 111.202 114.554 0.248 0.000 3.100 207 T HA -0.014 3.803 4.350 -0.889 0.000 0.253 207 T C 0.293 175.074 174.700 0.135 0.000 1.118 207 T CA -0.072 62.135 62.100 0.178 0.000 1.058 207 T CB -0.317 68.630 68.868 0.130 0.000 0.953 207 T HN -0.055 nan 8.240 nan 0.000 0.515 208 D N 3.043 123.510 120.400 0.110 0.000 2.472 208 D HA 0.060 4.166 4.640 -0.889 0.000 0.237 208 D C -1.024 175.353 176.300 0.128 0.000 1.141 208 D CA -1.517 52.544 54.000 0.102 0.000 0.875 208 D CB 1.117 41.979 40.800 0.104 0.000 1.192 208 D HN 0.010 nan 8.370 nan 0.000 0.450 209 P HA -0.068 nan 4.420 nan 0.000 0.222 209 P C 1.338 178.659 177.300 0.036 0.000 1.147 209 P CA 0.818 63.958 63.100 0.066 0.000 0.790 209 P CB 0.022 31.742 31.700 0.033 0.000 0.780 210 G N 0.525 109.328 108.800 0.006 0.000 2.442 210 G HA2 -0.234 3.192 3.960 -0.889 0.000 0.219 210 G HA3 -0.234 3.192 3.960 -0.889 0.000 0.219 210 G C 1.661 176.546 174.900 -0.026 0.000 1.141 210 G CA 0.735 45.742 45.100 -0.156 0.000 0.763 210 G HN 0.192 nan 8.290 nan 0.000 0.554 211 V N 0.976 120.984 119.914 0.157 0.000 2.358 211 V HA -0.157 3.429 4.120 -0.889 0.000 0.246 211 V C 3.150 179.407 176.094 0.271 0.000 1.047 211 V CA 2.278 64.726 62.300 0.247 0.000 1.035 211 V CB -0.923 31.131 31.823 0.385 0.000 0.658 211 V HN 0.408 nan 8.190 nan 0.000 0.452 212 T N -0.111 114.584 114.554 0.236 0.000 2.720 212 T HA -0.264 3.553 4.350 -0.889 0.000 0.268 212 T C 1.892 176.685 174.700 0.155 0.000 1.037 212 T CA 1.673 63.910 62.100 0.228 0.000 1.144 212 T CB -0.272 68.685 68.868 0.148 0.000 0.864 212 T HN 0.476 nan 8.240 nan 0.000 0.444 213 K N 0.529 120.959 120.400 0.051 0.000 2.063 213 K HA -0.060 3.727 4.320 -0.889 0.000 0.208 213 K C 2.359 178.917 176.600 -0.069 0.000 1.048 213 K CA 0.990 57.264 56.287 -0.022 0.000 0.928 213 K CB -0.524 31.919 32.500 -0.095 0.000 0.713 213 K HN 0.156 nan 8.250 nan 0.000 0.442 214 V N 0.868 120.697 119.914 -0.142 0.000 2.255 214 V HA -0.252 3.335 4.120 -0.889 0.000 0.247 214 V C 1.993 177.967 176.094 -0.201 0.000 1.051 214 V CA 1.854 63.962 62.300 -0.319 0.000 1.018 214 V CB -0.530 30.925 31.823 -0.613 0.000 0.641 214 V HN 0.195 nan 8.190 nan 0.000 0.445 215 F N 0.141 120.114 119.950 0.038 0.000 2.186 215 F HA -0.145 3.849 4.527 -0.889 0.000 0.299 215 F C 2.361 178.236 175.800 0.126 0.000 1.090 215 F CA 1.567 59.540 58.000 -0.046 0.000 1.307 215 F CB -0.428 38.447 39.000 -0.208 0.000 1.019 215 F HN 0.181 nan 8.300 nan 0.000 0.489 216 D N -0.061 120.506 120.400 0.279 0.000 2.104 216 D HA -0.225 3.882 4.640 -0.889 0.000 0.194 216 D C 2.123 178.559 176.300 0.226 0.000 0.994 216 D CA 1.258 55.401 54.000 0.238 0.000 0.830 216 D CB -0.541 40.347 40.800 0.145 0.000 0.959 216 D HN 0.210 nan 8.370 nan 0.000 0.452 217 Q N -0.597 119.272 119.800 0.115 0.000 2.096 217 Q HA -0.149 3.658 4.340 -0.889 0.000 0.204 217 Q C 1.857 178.039 176.000 0.304 0.000 0.982 217 Q CA 1.166 57.006 55.803 0.061 0.000 0.850 217 Q CB -0.340 28.266 28.738 -0.221 0.000 0.901 217 Q HN 0.360 nan 8.270 nan 0.000 0.422 218 W N 0.971 122.346 121.300 0.125 0.000 2.363 218 W HA -0.085 4.042 4.660 -0.890 0.000 0.296 218 W C 1.715 178.495 176.519 0.435 0.000 1.212 218 W CA 1.349 58.850 57.345 0.260 0.000 1.260 218 W CB -0.318 29.228 29.460 0.143 0.000 1.131 218 W HN 0.196 nan 8.180 nan 0.000 0.530 219 R N 0.003 120.921 120.500 0.697 0.000 2.091 219 R HA -0.218 3.588 4.340 -0.889 0.000 0.238 219 R C 2.214 178.724 176.300 0.350 0.000 1.136 219 R CA 2.047 58.437 56.100 0.483 0.000 0.959 219 R CB -0.748 29.771 30.300 0.366 0.000 0.856 219 R HN 0.246 nan 8.270 nan 0.000 0.437 220 E N 0.658 121.090 120.200 0.388 0.000 2.031 220 E HA -0.220 3.596 4.350 -0.889 0.000 0.193 220 E C 1.947 178.803 176.600 0.425 0.000 0.994 220 E CA 1.037 57.666 56.400 0.381 0.000 0.800 220 E CB -0.050 29.941 29.700 0.485 0.000 0.752 220 E HN 0.126 nan 8.360 nan 0.000 0.447 221 L N 1.239 122.823 121.223 0.601 0.000 2.043 221 L HA -0.178 3.628 4.340 -0.889 0.000 0.212 221 L C 2.323 179.429 176.870 0.395 0.000 1.075 221 L CA 2.337 57.525 54.840 0.579 0.000 0.752 221 L CB -0.838 41.603 42.059 0.637 0.000 0.891 221 L HN 0.230 nan 8.230 nan 0.000 0.432 222 A N -0.715 122.349 122.820 0.407 0.000 2.024 222 A HA -0.124 3.663 4.320 -0.889 0.000 0.220 222 A C 2.430 180.017 177.584 0.006 0.000 1.164 222 A CA 1.591 53.767 52.037 0.231 0.000 0.643 222 A CB -1.077 18.041 19.000 0.197 0.000 0.806 222 A HN 0.600 nan 8.150 nan 0.000 0.451 223 A N -1.515 121.203 122.820 -0.169 0.000 2.024 223 A HA -0.063 3.723 4.320 -0.889 0.000 0.220 223 A C 1.650 178.859 177.584 -0.626 0.000 1.164 223 A CA 1.505 53.250 52.037 -0.487 0.000 0.643 223 A CB -0.613 17.900 19.000 -0.813 0.000 0.806 223 A HN 0.654 nan 8.150 nan 0.000 0.451 224 Y N -0.370 119.944 120.300 0.024 0.000 2.467 224 Y HA 0.263 4.279 4.550 -0.890 0.000 0.250 224 Y C 0.659 176.565 175.900 0.011 0.000 1.155 224 Y CA -0.478 57.606 58.100 -0.026 0.000 1.249 224 Y CB -0.005 38.377 38.460 -0.131 0.000 1.146 224 Y HN 0.325 nan 8.280 nan 0.000 0.524 225 Q N 1.051 120.918 119.800 0.112 0.000 2.230 225 Q HA 0.192 3.998 4.340 -0.889 0.000 0.253 225 Q C -0.260 175.857 176.000 0.194 0.000 0.919 225 Q CA -0.728 55.149 55.803 0.124 0.000 0.908 225 Q CB 1.546 30.238 28.738 -0.077 0.000 1.245 225 Q HN 0.267 nan 8.270 nan 0.000 0.437 226 Q N 2.083 122.047 119.800 0.272 0.000 2.348 226 Q HA -0.101 3.705 4.340 -0.889 0.000 0.331 226 Q C -0.737 175.405 176.000 0.236 0.000 1.099 226 Q CA 0.789 56.737 55.803 0.242 0.000 1.021 226 Q CB 0.574 29.472 28.738 0.266 0.000 1.166 226 Q HN 0.321 nan 8.270 nan 0.000 0.393 227 K N 1.276 121.765 120.400 0.149 0.000 2.219 227 K HA 0.223 4.009 4.320 -0.889 0.000 0.258 227 K C 0.681 177.344 176.600 0.106 0.000 1.008 227 K CA 0.585 56.941 56.287 0.115 0.000 0.928 227 K CB 0.529 33.069 32.500 0.068 0.000 0.983 227 K HN 0.921 nan 8.250 nan 0.000 0.484 228 G N 0.725 109.574 108.800 0.082 0.000 2.179 228 G HA2 -0.349 3.077 3.960 -0.889 0.000 0.257 228 G HA3 -0.349 3.077 3.960 -0.889 0.000 0.257 228 G C 0.885 175.816 174.900 0.051 0.000 1.010 228 G CA 0.547 45.679 45.100 0.053 0.000 0.736 228 G HN 0.700 nan 8.290 nan 0.000 0.513 229 A N 0.090 122.965 122.820 0.092 0.000 1.978 229 A HA -0.106 3.680 4.320 -0.889 0.000 0.220 229 A C 2.052 179.607 177.584 -0.049 0.000 1.170 229 A CA 2.147 54.198 52.037 0.023 0.000 0.636 229 A CB -0.539 18.507 19.000 0.076 0.000 0.810 229 A HN 0.698 nan 8.150 nan 0.000 0.448 230 N N -0.798 117.899 118.700 -0.005 0.000 2.381 230 N HA -0.054 4.152 4.740 -0.889 0.000 0.182 230 N C 1.421 176.915 175.510 -0.026 0.000 1.025 230 N CA 0.595 53.634 53.050 -0.018 0.000 0.888 230 N CB -0.129 38.360 38.487 0.004 0.000 0.965 230 N HN 0.507 nan 8.380 nan 0.000 0.438 231 G N 0.089 108.877 108.800 -0.020 0.000 3.189 231 G HA2 0.029 3.455 3.960 -0.889 0.000 0.225 231 G HA3 0.029 3.455 3.960 -0.889 0.000 0.225 231 G C 0.276 175.156 174.900 -0.035 0.000 1.159 231 G CA -0.340 44.746 45.100 -0.023 0.000 0.763 231 G HN 0.094 nan 8.290 nan 0.000 0.549 232 R N 1.210 121.681 120.500 -0.047 0.000 2.445 232 R HA 0.455 4.261 4.340 -0.889 0.000 0.308 232 R C 0.083 176.331 176.300 -0.087 0.000 0.961 232 R CA -0.389 55.676 56.100 -0.058 0.000 0.862 232 R CB 0.965 31.244 30.300 -0.036 0.000 1.144 232 R HN 0.112 nan 8.270 nan 0.000 0.447 233 T N 1.440 115.928 114.554 -0.110 0.000 2.899 233 T HA 0.050 3.866 4.350 -0.889 0.000 0.295 233 T C 1.567 176.168 174.700 -0.164 0.000 1.033 233 T CA -0.746 61.257 62.100 -0.162 0.000 1.084 233 T CB 0.599 69.327 68.868 -0.234 0.000 0.979 233 T HN 0.893 nan 8.240 nan 0.000 0.532 234 W N 1.772 122.970 121.300 -0.170 0.000 2.392 234 W HA -0.139 3.988 4.660 -0.888 0.000 0.279 234 W C 1.028 177.490 176.519 -0.096 0.000 1.225 234 W CA 0.712 57.960 57.345 -0.162 0.000 1.233 234 W CB -0.828 28.483 29.460 -0.248 0.000 1.122 234 W HN 0.623 nan 8.180 nan 0.000 0.561 235 Q N 1.291 120.504 119.800 -0.978 0.000 2.119 235 Q HA -0.148 3.658 4.340 -0.889 0.000 0.201 235 Q C 1.726 177.525 176.000 -0.335 0.000 0.972 235 Q CA 2.214 57.494 55.803 -0.871 0.000 0.847 235 Q CB -0.573 27.600 28.738 -0.943 0.000 0.903 235 Q HN 0.142 nan 8.270 nan 0.000 0.433 236 D N -0.135 120.116 120.400 -0.248 0.000 2.178 236 D HA -0.085 4.021 4.640 -0.889 0.000 0.202 236 D C 1.585 177.859 176.300 -0.043 0.000 0.974 236 D CA 1.279 55.204 54.000 -0.125 0.000 0.841 236 D CB -0.136 40.603 40.800 -0.103 0.000 0.953 236 D HN 0.297 nan 8.370 nan 0.000 0.478 237 A N 0.856 123.677 122.820 0.002 0.000 1.897 237 A HA 0.095 3.881 4.320 -0.889 0.000 0.215 237 A C 2.288 179.941 177.584 0.115 0.000 1.181 237 A CA 1.680 53.769 52.037 0.088 0.000 0.620 237 A CB -0.678 18.404 19.000 0.137 0.000 0.821 237 A HN 0.198 nan 8.150 nan 0.000 0.443 238 A N -0.323 122.574 122.820 0.128 0.000 1.978 238 A HA -0.192 3.594 4.320 -0.889 0.000 0.220 238 A C 2.108 179.728 177.584 0.059 0.000 1.170 238 A CA 2.017 54.143 52.037 0.148 0.000 0.636 238 A CB -0.400 18.733 19.000 0.222 0.000 0.810 238 A HN 0.520 nan 8.150 nan 0.000 0.448 239 K N -0.712 119.675 120.400 -0.021 0.000 2.167 239 K HA 0.084 3.871 4.320 -0.889 0.000 0.203 239 K C 2.169 178.747 176.600 -0.036 0.000 1.052 239 K CA 0.780 57.021 56.287 -0.076 0.000 0.956 239 K CB -0.215 32.225 32.500 -0.099 0.000 0.735 239 K HN 0.408 nan 8.250 nan 0.000 0.451 240 A N 1.239 124.070 122.820 0.018 0.000 1.902 240 A HA -0.167 3.620 4.320 -0.889 0.000 0.217 240 A C 1.984 179.620 177.584 0.086 0.000 1.181 240 A CA 1.188 53.256 52.037 0.052 0.000 0.623 240 A CB -0.559 18.489 19.000 0.080 0.000 0.818 240 A HN 0.329 nan 8.150 nan 0.000 0.443 241 L N 0.141 121.441 121.223 0.129 0.000 2.012 241 L HA -0.174 3.633 4.340 -0.889 0.000 0.210 241 L C 2.280 179.247 176.870 0.161 0.000 1.073 241 L CA 2.763 57.722 54.840 0.198 0.000 0.748 241 L CB -0.719 41.506 42.059 0.277 0.000 0.891 241 L HN 0.604 nan 8.230 nan 0.000 0.431 242 E N -0.539 119.661 120.200 0.000 0.000 2.110 242 E HA -0.246 3.570 4.350 -0.889 0.000 0.193 242 E C 1.588 178.109 176.600 -0.131 0.000 0.988 242 E CA 1.498 57.717 56.400 -0.301 0.000 0.804 242 E CB -0.168 29.077 29.700 -0.758 0.000 0.745 242 E HN 0.699 nan 8.360 nan 0.000 0.458 243 N N 0.091 118.752 118.700 -0.064 0.000 2.449 243 N HA -0.008 4.198 4.740 -0.889 0.000 0.191 243 N C -0.416 175.114 175.510 0.032 0.000 1.161 243 N CA 0.089 53.126 53.050 -0.022 0.000 0.863 243 N CB 0.190 38.665 38.487 -0.021 0.000 0.980 243 N HN 0.066 nan 8.380 nan 0.000 0.458 244 K N -0.659 119.785 120.400 0.074 0.000 3.209 244 K HA -0.267 3.519 4.320 -0.889 0.000 0.289 244 K C 0.186 176.853 176.600 0.112 0.000 1.191 244 K CA 0.572 56.929 56.287 0.117 0.000 0.851 244 K CB -1.319 31.244 32.500 0.104 0.000 1.242 244 K HN 0.428 nan 8.250 nan 0.000 0.480 245 Q N -0.626 119.233 119.800 0.098 0.000 2.392 245 Q HA 0.220 4.026 4.340 -0.889 0.000 0.203 245 Q C 0.284 176.355 176.000 0.118 0.000 0.917 245 Q CA 0.621 56.479 55.803 0.092 0.000 0.939 245 Q CB 0.883 29.661 28.738 0.067 0.000 1.063 245 Q HN 0.411 nan 8.270 nan 0.000 0.516 246 A N -0.852 122.058 122.820 0.151 0.000 2.449 246 A HA 0.638 4.425 4.320 -0.889 0.000 0.302 246 A C 0.621 178.345 177.584 0.232 0.000 1.048 246 A CA -0.347 51.797 52.037 0.178 0.000 0.708 246 A CB 1.316 20.428 19.000 0.186 0.000 1.274 246 A HN 0.167 nan 8.150 nan 0.000 0.410 247 G N 0.497 109.438 108.800 0.234 0.000 2.430 247 G HA2 0.330 3.756 3.960 -0.889 0.000 0.216 247 G HA3 0.330 3.756 3.960 -0.889 0.000 0.216 247 G C 0.463 175.615 174.900 0.420 0.000 1.146 247 G CA 0.777 46.071 45.100 0.323 0.000 0.793 247 G HN 0.613 nan 8.290 nan 0.000 0.537 248 M N -1.087 118.716 119.600 0.339 0.000 2.683 248 M HA 0.608 4.554 4.480 -0.889 0.000 0.274 248 M C -1.413 175.091 176.300 0.339 0.000 1.272 248 M CA -0.562 54.961 55.300 0.371 0.000 0.833 248 M CB 2.831 35.654 32.600 0.373 0.000 1.708 248 M HN 0.008 nan 8.290 nan 0.000 0.463 249 M N 1.893 121.706 119.600 0.355 0.000 2.294 249 M HA 0.445 4.391 4.480 -0.889 0.000 0.280 249 M C -2.299 174.240 176.300 0.399 0.000 1.085 249 M CA -0.448 55.075 55.300 0.373 0.000 0.969 249 M CB 1.985 34.771 32.600 0.310 0.000 1.770 249 M HN 0.701 nan 8.290 nan 0.000 0.485 250 F N 5.141 125.272 119.950 0.301 0.000 2.391 250 F HA 0.657 4.651 4.527 -0.887 0.000 0.359 250 F C -0.465 175.462 175.800 0.212 0.000 1.122 250 F CA 0.491 58.654 58.000 0.271 0.000 1.120 250 F CB 0.721 39.946 39.000 0.375 0.000 1.142 250 F HN 0.759 nan 8.300 nan 0.000 0.483 251 Q N 2.622 122.037 119.800 -0.642 0.000 2.894 251 Q HA 0.379 4.185 4.340 -0.889 0.000 0.328 251 Q C -0.916 174.260 176.000 -1.373 0.000 0.807 251 Q CA -0.876 54.251 55.803 -1.126 0.000 0.831 251 Q CB 1.409 29.734 28.738 -0.690 0.000 1.389 251 Q HN 0.803 nan 8.270 nan 0.000 0.489 252 G N 0.210 107.872 108.800 -1.896 0.000 2.467 252 G HA2 0.254 3.681 3.960 -0.889 0.000 0.257 252 G HA3 0.254 3.681 3.960 -0.889 0.000 0.257 252 G C 0.919 175.462 174.900 -0.595 0.000 1.227 252 G CA 0.392 44.788 45.100 -1.173 0.000 0.835 252 G HN 0.595 nan 8.290 nan 0.000 0.556 253 S N 1.555 117.118 115.700 -0.229 0.000 2.370 253 S HA -0.229 3.708 4.470 -0.889 0.000 0.226 253 S C 1.929 176.086 174.600 -0.739 0.000 1.033 253 S CA 1.551 59.584 58.200 -0.277 0.000 1.011 253 S CB -0.404 62.832 63.200 0.061 0.000 0.852 253 S HN 0.740 nan 8.310 nan 0.000 0.457 254 N N 1.495 119.756 118.700 -0.731 0.000 2.609 254 N HA -0.039 4.168 4.740 -0.889 0.000 0.190 254 N C 1.196 176.208 175.510 -0.829 0.000 1.157 254 N CA 0.855 53.384 53.050 -0.869 0.000 0.918 254 N CB -0.408 37.596 38.487 -0.805 0.000 0.978 254 N HN 0.704 nan 8.380 nan 0.000 0.448 255 Q N -0.447 118.825 119.800 -0.880 0.000 2.627 255 Q HA 0.254 4.061 4.340 -0.889 0.000 0.201 255 Q C 1.948 177.552 176.000 -0.661 0.000 0.912 255 Q CA 0.278 55.505 55.803 -0.960 0.000 0.877 255 Q CB 0.006 27.903 28.738 -1.402 0.000 1.125 255 Q HN 0.084 nan 8.270 nan 0.000 0.637 256 V N 1.465 120.928 119.914 -0.753 0.000 2.261 256 V HA -0.262 3.324 4.120 -0.889 0.000 0.246 256 V C 2.197 177.873 176.094 -0.696 0.000 1.047 256 V CA 2.173 64.108 62.300 -0.608 0.000 1.015 256 V CB -0.943 30.307 31.823 -0.954 0.000 0.642 256 V HN 0.475 nan 8.190 nan 0.000 0.446 257 A N -0.397 121.732 122.820 -1.152 0.000 2.014 257 A HA 0.077 3.864 4.320 -0.889 0.000 0.218 257 A C 2.313 179.283 177.584 -1.023 0.000 1.163 257 A CA 1.577 52.949 52.037 -1.109 0.000 0.652 257 A CB -0.548 17.735 19.000 -1.195 0.000 0.808 257 A HN 0.563 nan 8.150 nan 0.000 0.449 258 A N -0.175 121.967 122.820 -1.129 0.000 2.014 258 A HA -0.123 3.664 4.320 -0.889 0.000 0.218 258 A C 1.957 179.480 177.584 -0.101 0.000 1.163 258 A CA 1.385 53.075 52.037 -0.578 0.000 0.652 258 A CB -0.541 18.131 19.000 -0.546 0.000 0.808 258 A HN 0.620 nan 8.150 nan 0.000 0.449 259 N N -1.577 117.089 118.700 -0.057 0.000 2.416 259 N HA -0.046 4.161 4.740 -0.889 0.000 0.177 259 N C -0.456 175.093 175.510 0.065 0.000 1.036 259 N CA 0.026 53.108 53.050 0.053 0.000 0.901 259 N CB -0.014 38.543 38.487 0.116 0.000 0.976 259 N HN 0.400 nan 8.380 nan 0.000 0.444 260 Y N 1.823 122.052 120.300 -0.118 0.000 2.597 260 Y HA -0.016 4.000 4.550 -0.890 0.000 0.336 260 Y C 1.091 176.977 175.900 -0.023 0.000 1.216 260 Y CA 0.030 58.087 58.100 -0.072 0.000 1.463 260 Y CB 0.514 38.923 38.460 -0.084 0.000 1.303 260 Y HN -0.139 nan 8.280 nan 0.000 0.576 261 S N 1.938 117.646 115.700 0.014 0.000 2.584 261 S HA 0.198 4.134 4.470 -0.889 0.000 0.270 261 S C 1.196 175.847 174.600 0.084 0.000 1.346 261 S CA -0.184 58.029 58.200 0.022 0.000 1.018 261 S CB 0.956 64.137 63.200 -0.032 0.000 0.899 261 S HN 0.847 nan 8.310 nan 0.000 0.542 262 A N 1.917 124.770 122.820 0.056 0.000 1.933 262 A HA -0.102 3.684 4.320 -0.889 0.000 0.218 262 A C 1.966 179.584 177.584 0.056 0.000 1.175 262 A CA 1.380 53.450 52.037 0.054 0.000 0.628 262 A CB -0.465 18.544 19.000 0.015 0.000 0.814 262 A HN 0.600 nan 8.150 nan 0.000 0.444 263 K N 0.680 121.102 120.400 0.037 0.000 2.063 263 K HA -0.065 3.722 4.320 -0.889 0.000 0.208 263 K C 1.498 178.132 176.600 0.057 0.000 1.048 263 K CA 1.585 57.892 56.287 0.033 0.000 0.928 263 K CB -0.346 32.160 32.500 0.011 0.000 0.713 263 K HN 0.523 nan 8.250 nan 0.000 0.442 264 N N 0.048 118.794 118.700 0.077 0.000 2.415 264 N HA -0.041 4.165 4.740 -0.889 0.000 0.176 264 N C 1.500 177.183 175.510 0.288 0.000 1.042 264 N CA 0.158 53.292 53.050 0.140 0.000 0.902 264 N CB -0.086 38.413 38.487 0.019 0.000 0.986 264 N HN 0.006 nan 8.380 nan 0.000 0.447 265 L N 2.435 123.824 121.223 0.277 0.000 2.089 265 L HA -0.108 3.698 4.340 -0.889 0.000 0.213 265 L C -0.997 175.935 176.870 0.103 0.000 1.079 265 L CA 2.069 57.035 54.840 0.209 0.000 0.758 265 L CB -1.385 40.784 42.059 0.183 0.000 0.891 265 L HN 0.049 nan 8.230 nan 0.000 0.433 266 P HA -0.102 nan 4.420 nan 0.000 0.225 266 P C 0.899 178.222 177.300 0.039 0.000 1.148 266 P CA 1.259 64.392 63.100 0.054 0.000 0.779 266 P CB 0.012 31.741 31.700 0.049 0.000 0.780 267 D N -1.651 118.789 120.400 0.067 0.000 2.348 267 D HA -0.008 4.098 4.640 -0.889 0.000 0.211 267 D C 0.317 176.604 176.300 -0.021 0.000 0.998 267 D CA 0.050 54.083 54.000 0.054 0.000 0.873 267 D CB -0.284 40.585 40.800 0.115 0.000 0.925 267 D HN -0.027 nan 8.370 nan 0.000 0.524 268 L N 0.709 121.888 121.223 -0.074 0.000 2.331 268 L HA 0.333 4.140 4.340 -0.889 0.000 0.278 268 L C -0.200 176.533 176.870 -0.228 0.000 1.106 268 L CA 0.356 55.054 54.840 -0.236 0.000 0.824 268 L CB 1.101 42.860 42.059 -0.500 0.000 1.142 268 L HN -0.170 nan 8.230 nan 0.000 0.443 269 D N 2.691 122.844 120.400 -0.411 0.000 2.744 269 D HA 0.593 4.700 4.640 -0.889 0.000 0.304 269 D C -1.472 174.575 176.300 -0.422 0.000 1.179 269 D CA -0.046 53.652 54.000 -0.503 0.000 1.024 269 D CB 1.821 42.129 40.800 -0.821 0.000 1.453 269 D HN 0.243 nan 8.370 nan 0.000 0.529 270 F N -0.691 119.040 119.950 -0.365 0.000 2.693 270 F HA 0.709 4.704 4.527 -0.887 0.000 0.309 270 F C -1.790 174.046 175.800 0.059 0.000 1.129 270 F CA -1.352 56.444 58.000 -0.340 0.000 0.948 270 F CB 0.745 39.205 39.000 -0.899 0.000 1.315 270 F HN 0.180 nan 8.300 nan 0.000 0.447 271 F N 0.680 120.842 119.950 0.353 0.000 2.603 271 F HA 0.841 4.835 4.527 -0.888 0.000 0.317 271 F C -0.522 175.451 175.800 0.288 0.000 1.066 271 F CA -1.778 56.375 58.000 0.255 0.000 0.941 271 F CB 0.924 40.004 39.000 0.133 0.000 1.291 271 F HN 0.619 nan 8.300 nan 0.000 0.472 272 V N -0.032 120.157 119.914 0.459 0.000 2.775 272 V HA 0.280 3.867 4.120 -0.889 0.000 0.299 272 V C 0.026 176.325 176.094 0.342 0.000 1.062 272 V CA -0.798 61.702 62.300 0.333 0.000 1.063 272 V CB 0.640 32.624 31.823 0.268 0.000 0.994 272 V HN 0.848 nan 8.190 nan 0.000 0.483 273 F N 6.879 126.909 119.950 0.133 0.000 2.623 273 F HA 0.259 4.253 4.527 -0.889 0.000 0.386 273 F C -1.474 174.304 175.800 -0.037 0.000 1.068 273 F CA -0.860 57.117 58.000 -0.037 0.000 1.265 273 F CB 0.368 39.269 39.000 -0.165 0.000 1.026 273 F HN 0.508 nan 8.300 nan 0.000 0.568 274 P HA 0.047 nan 4.420 nan 0.000 0.269 274 P C -1.201 176.158 177.300 0.099 0.000 1.217 274 P CA -0.304 62.715 63.100 -0.134 0.000 0.783 274 P CB 0.377 31.881 31.700 -0.327 0.000 0.898 275 A N 2.076 124.950 122.820 0.089 0.000 2.477 275 A HA 0.219 4.006 4.320 -0.889 0.000 0.246 275 A C 1.230 178.894 177.584 0.133 0.000 1.078 275 A CA 0.005 52.103 52.037 0.103 0.000 0.770 275 A CB -0.705 18.330 19.000 0.060 0.000 1.011 275 A HN 0.510 nan 8.150 nan 0.000 0.494 276 I N 0.864 121.486 120.570 0.086 0.000 3.345 276 I HA 0.088 3.724 4.170 -0.889 0.000 0.258 276 I C 0.586 176.690 176.117 -0.022 0.000 1.134 276 I CA 0.087 61.388 61.300 0.002 0.000 1.457 276 I CB -0.018 37.874 38.000 -0.181 0.000 1.425 276 I HN 0.657 nan 8.210 nan 0.000 0.461 277 N N 2.378 121.073 118.700 -0.008 0.000 2.501 277 N HA 0.207 4.413 4.740 -0.889 0.000 0.245 277 N C -2.143 173.339 175.510 -0.046 0.000 0.974 277 N CA -2.303 50.731 53.050 -0.028 0.000 0.941 277 N CB 1.549 40.042 38.487 0.010 0.000 1.122 277 N HN -0.135 nan 8.380 nan 0.000 0.507 278 P HA -0.158 nan 4.420 nan 0.000 0.223 278 P C 1.054 178.266 177.300 -0.146 0.000 1.144 278 P CA 0.945 64.001 63.100 -0.073 0.000 0.783 278 P CB 0.307 31.973 31.700 -0.058 0.000 0.771 279 Q N -1.214 118.419 119.800 -0.279 0.000 2.226 279 Q HA -0.187 3.619 4.340 -0.889 0.000 0.204 279 Q C 0.717 176.405 176.000 -0.520 0.000 0.975 279 Q CA 1.441 56.962 55.803 -0.471 0.000 0.866 279 Q CB -0.190 28.109 28.738 -0.732 0.000 0.915 279 Q HN 0.282 nan 8.270 nan 0.000 0.440 280 Y N -1.177 119.124 120.300 0.001 0.000 2.467 280 Y HA 0.332 4.349 4.550 -0.888 0.000 0.250 280 Y C 1.497 177.353 175.900 -0.074 0.000 1.155 280 Y CA -0.050 58.055 58.100 0.009 0.000 1.249 280 Y CB -0.005 38.535 38.460 0.135 0.000 1.146 280 Y HN 0.220 nan 8.280 nan 0.000 0.524 281 G N 1.467 110.284 108.800 0.027 0.000 2.684 281 G HA2 -0.428 2.999 3.960 -0.889 0.000 0.342 281 G HA3 -0.428 2.999 3.960 -0.889 0.000 0.342 281 G C 0.974 175.890 174.900 0.026 0.000 1.316 281 G CA 1.757 46.859 45.100 0.004 0.000 0.994 281 G HN 0.532 nan 8.290 nan 0.000 0.541 282 T N -3.072 111.478 114.554 -0.007 0.000 3.308 282 T HA 0.470 4.286 4.350 -0.889 0.000 0.270 282 T C 0.728 175.382 174.700 -0.077 0.000 0.992 282 T CA 0.797 62.905 62.100 0.014 0.000 0.931 282 T CB 0.669 69.573 68.868 0.059 0.000 1.142 282 T HN 0.322 nan 8.240 nan 0.000 0.525 283 D N 0.980 121.222 120.400 -0.263 0.000 2.350 283 D HA 0.035 4.141 4.640 -0.889 0.000 0.216 283 D C -0.345 175.602 176.300 -0.588 0.000 0.968 283 D CA 1.072 54.748 54.000 -0.539 0.000 0.894 283 D CB 0.114 40.360 40.800 -0.923 0.000 0.909 283 D HN 0.537 nan 8.370 nan 0.000 0.520 284 Y N -0.798 119.522 120.300 0.033 0.000 2.545 284 Y HA 0.560 4.575 4.550 -0.891 0.000 0.348 284 Y C 0.107 176.026 175.900 0.031 0.000 1.002 284 Y CA -1.088 57.019 58.100 0.011 0.000 1.039 284 Y CB 1.900 40.372 38.460 0.020 0.000 1.271 284 Y HN -0.324 nan 8.280 nan 0.000 0.467 285 M N 1.384 121.114 119.600 0.217 0.000 2.490 285 M HA 0.319 4.265 4.480 -0.889 0.000 0.286 285 M C -2.167 174.206 176.300 0.121 0.000 1.185 285 M CA -0.619 54.775 55.300 0.156 0.000 0.912 285 M CB 2.121 34.808 32.600 0.144 0.000 1.744 285 M HN 0.627 nan 8.290 nan 0.000 0.494 286 D N 2.963 123.421 120.400 0.096 0.000 2.339 286 D HA 0.479 4.586 4.640 -0.889 0.000 0.256 286 D C -0.658 175.667 176.300 0.041 0.000 1.214 286 D CA 0.506 54.524 54.000 0.030 0.000 0.877 286 D CB 1.157 41.885 40.800 -0.120 0.000 1.111 286 D HN 0.620 nan 8.370 nan 0.000 0.478 287 A N 4.444 127.261 122.820 -0.005 0.000 2.943 287 A HA 0.437 4.223 4.320 -0.889 0.000 0.327 287 A C -2.591 174.915 177.584 -0.131 0.000 1.141 287 A CA -1.385 50.599 52.037 -0.089 0.000 0.773 287 A CB 0.794 19.793 19.000 -0.002 0.000 1.143 287 A HN 0.183 nan 8.150 nan 0.000 0.463 288 P HA 0.115 nan 4.420 nan 0.000 0.260 288 P C -0.139 177.117 177.300 -0.074 0.000 1.185 288 P CA 1.040 64.047 63.100 -0.155 0.000 0.763 288 P CB 0.529 32.106 31.700 -0.204 0.000 0.776 289 T N 3.609 118.151 114.554 -0.020 0.000 2.772 289 T HA 0.287 4.103 4.350 -0.889 0.000 0.288 289 T C -0.253 174.396 174.700 -0.085 0.000 0.994 289 T CA -0.500 61.586 62.100 -0.023 0.000 0.951 289 T CB 0.544 69.422 68.868 0.016 0.000 0.933 289 T HN 0.199 nan 8.240 nan 0.000 0.447 290 D N 1.525 121.752 120.400 -0.288 0.000 2.253 290 D HA 0.741 4.848 4.640 -0.889 0.000 0.249 290 D C 0.639 176.627 176.300 -0.519 0.000 1.049 290 D CA 0.003 53.771 54.000 -0.387 0.000 0.929 290 D CB 1.771 42.233 40.800 -0.565 0.000 1.176 290 D HN 0.718 nan 8.370 nan 0.000 0.437 291 G N -0.665 107.822 108.800 -0.521 0.000 2.677 291 G HA2 0.587 4.014 3.960 -0.889 0.000 0.283 291 G HA3 0.587 4.014 3.960 -0.889 0.000 0.283 291 G C -1.769 172.595 174.900 -0.893 0.000 1.221 291 G CA -0.680 44.050 45.100 -0.617 0.000 0.851 291 G HN 0.295 nan 8.290 nan 0.000 0.504 292 F N 0.102 120.167 119.950 0.192 0.000 2.601 292 F HA 0.727 4.762 4.527 -0.820 0.000 0.309 292 F C 0.200 176.142 175.800 0.237 0.000 1.089 292 F CA -0.908 57.251 58.000 0.265 0.000 0.940 292 F CB 2.241 41.459 39.000 0.364 0.000 1.273 292 F HN 0.599 nan 8.300 nan 0.000 0.450 293 I N -0.018 120.785 120.570 0.388 0.000 3.002 293 I HA 0.684 4.321 4.170 -0.889 0.000 0.310 293 I C -1.733 174.487 176.117 0.172 0.000 1.087 293 I CA -1.151 60.308 61.300 0.265 0.000 1.017 293 I CB 2.754 40.876 38.000 0.203 0.000 1.226 293 I HN 0.619 nan 8.210 nan 0.000 0.443 294 L N 3.909 125.214 121.223 0.136 0.000 2.337 294 L HA 0.557 4.363 4.340 -0.889 0.000 0.269 294 L C -2.508 174.382 176.870 0.034 0.000 1.018 294 L CA -1.760 53.118 54.840 0.063 0.000 0.876 294 L CB 1.428 43.529 42.059 0.071 0.000 1.236 294 L HN 0.408 nan 8.230 nan 0.000 0.436 295 P HA 0.000 nan 4.420 nan 0.000 0.263 295 P C 0.248 177.509 177.300 -0.065 0.000 1.195 295 P CA 0.108 63.169 63.100 -0.066 0.000 0.762 295 P CB 0.781 32.410 31.700 -0.118 0.000 0.799 296 K N 4.178 124.543 120.400 -0.058 0.000 2.089 296 K HA -0.222 3.564 4.320 -0.889 0.000 0.210 296 K C 1.026 177.584 176.600 -0.069 0.000 1.048 296 K CA 1.686 57.945 56.287 -0.047 0.000 0.926 296 K CB -0.014 32.461 32.500 -0.042 0.000 0.714 296 K HN 0.309 nan 8.250 nan 0.000 0.448 297 K N 0.175 120.512 120.400 -0.105 0.000 2.487 297 K HA 0.045 3.832 4.320 -0.889 0.000 0.192 297 K C 0.845 177.375 176.600 -0.116 0.000 1.027 297 K CA 0.174 56.393 56.287 -0.114 0.000 1.054 297 K CB 0.395 32.807 32.500 -0.146 0.000 0.824 297 K HN 0.218 nan 8.250 nan 0.000 0.510 298 G N 1.510 110.243 108.800 -0.111 0.000 2.636 298 G HA2 0.062 3.489 3.960 -0.889 0.000 0.246 298 G HA3 0.062 3.489 3.960 -0.889 0.000 0.246 298 G C -0.498 174.363 174.900 -0.064 0.000 1.216 298 G CA -0.354 44.690 45.100 -0.095 0.000 0.854 298 G HN 0.078 nan 8.290 nan 0.000 0.572 299 K N -0.124 120.246 120.400 -0.051 0.000 2.221 299 K HA 0.325 4.111 4.320 -0.889 0.000 0.243 299 K C -0.014 176.569 176.600 -0.028 0.000 0.968 299 K CA -0.834 55.432 56.287 -0.035 0.000 0.846 299 K CB 1.145 33.628 32.500 -0.029 0.000 1.141 299 K HN 0.476 nan 8.250 nan 0.000 0.434 300 N N 0.548 119.235 118.700 -0.021 0.000 2.726 300 N HA -0.194 4.012 4.740 -0.889 0.000 0.253 300 N C 0.029 175.528 175.510 -0.018 0.000 1.059 300 N CA 0.681 53.722 53.050 -0.015 0.000 0.701 300 N CB -0.948 37.533 38.487 -0.010 0.000 0.899 300 N HN 0.783 nan 8.380 nan 0.000 0.548 301 A N 0.300 123.109 122.820 -0.017 0.000 1.929 301 A HA 0.213 4.000 4.320 -0.889 0.000 0.216 301 A C 2.347 179.927 177.584 -0.007 0.000 1.176 301 A CA 2.007 54.036 52.037 -0.014 0.000 0.628 301 A CB -0.647 18.345 19.000 -0.012 0.000 0.816 301 A HN 0.824 nan 8.150 nan 0.000 0.444 302 A N 0.078 122.896 122.820 -0.005 0.000 1.877 302 A HA 0.123 3.909 4.320 -0.889 0.000 0.216 302 A C 2.503 180.088 177.584 0.001 0.000 1.186 302 A CA 2.188 54.225 52.037 -0.001 0.000 0.620 302 A CB -1.017 17.982 19.000 -0.001 0.000 0.822 302 A HN 1.024 nan 8.150 nan 0.000 0.443 303 A N -0.267 122.552 122.820 -0.001 0.000 1.898 303 A HA 0.208 3.994 4.320 -0.889 0.000 0.216 303 A C 2.514 180.099 177.584 0.003 0.000 1.181 303 A CA 1.975 54.013 52.037 0.001 0.000 0.620 303 A CB -1.046 17.954 19.000 -0.000 0.000 0.819 303 A HN 1.083 nan 8.150 nan 0.000 0.442 304 A N 0.048 122.863 122.820 -0.008 0.000 1.908 304 A HA -0.222 3.564 4.320 -0.889 0.000 0.218 304 A C 2.105 179.691 177.584 0.002 0.000 1.181 304 A CA 2.009 54.034 52.037 -0.020 0.000 0.627 304 A CB -0.481 18.494 19.000 -0.043 0.000 0.818 304 A HN 0.553 nan 8.150 nan 0.000 0.445 305 K N -0.352 120.053 120.400 0.009 0.000 2.148 305 K HA -0.113 3.674 4.320 -0.889 0.000 0.204 305 K C 2.038 178.652 176.600 0.022 0.000 1.050 305 K CA 1.513 57.810 56.287 0.018 0.000 0.942 305 K CB -0.131 32.378 32.500 0.015 0.000 0.724 305 K HN 0.456 nan 8.250 nan 0.000 0.446 306 K N 0.433 120.847 120.400 0.022 0.000 2.057 306 K HA -0.098 3.688 4.320 -0.889 0.000 0.207 306 K C 1.988 178.623 176.600 0.059 0.000 1.049 306 K CA 1.104 57.410 56.287 0.030 0.000 0.931 306 K CB -0.044 32.468 32.500 0.019 0.000 0.714 306 K HN -0.073 nan 8.250 nan 0.000 0.440 307 V N 1.699 121.650 119.914 0.062 0.000 2.427 307 V HA -0.203 3.383 4.120 -0.889 0.000 0.248 307 V C 2.118 178.295 176.094 0.137 0.000 1.051 307 V CA 1.461 63.825 62.300 0.107 0.000 1.048 307 V CB -0.349 31.543 31.823 0.115 0.000 0.666 307 V HN 0.282 nan 8.190 nan 0.000 0.456 308 L N -0.662 120.613 121.223 0.087 0.000 2.093 308 L HA -0.219 3.588 4.340 -0.889 0.000 0.208 308 L C 2.667 179.550 176.870 0.022 0.000 1.085 308 L CA 1.501 56.383 54.840 0.070 0.000 0.755 308 L CB -0.499 41.598 42.059 0.063 0.000 0.904 308 L HN 0.375 nan 8.230 nan 0.000 0.435 309 Q N -1.092 118.716 119.800 0.013 0.000 2.084 309 Q HA -0.272 3.534 4.340 -0.889 0.000 0.202 309 Q C 2.078 178.085 176.000 0.012 0.000 0.978 309 Q CA 2.069 57.858 55.803 -0.022 0.000 0.844 309 Q CB -0.332 28.402 28.738 -0.008 0.000 0.898 309 Q HN 0.483 nan 8.270 nan 0.000 0.426 310 Y N 1.140 121.427 120.300 -0.022 0.000 2.145 310 Y HA -0.222 3.788 4.550 -0.900 0.000 0.286 310 Y C 1.852 177.753 175.900 0.002 0.000 1.145 310 Y CA 1.437 59.529 58.100 -0.013 0.000 1.148 310 Y CB -0.196 38.253 38.460 -0.018 0.000 0.981 310 Y HN 0.011 nan 8.280 nan 0.000 0.507 311 I N 0.312 120.871 120.570 -0.020 0.000 2.264 311 I HA -0.253 3.383 4.170 -0.889 0.000 0.248 311 I C 1.935 178.021 176.117 -0.052 0.000 1.111 311 I CA 1.450 62.709 61.300 -0.068 0.000 1.382 311 I CB -0.830 37.173 38.000 0.005 0.000 1.060 311 I HN 0.415 nan 8.210 nan 0.000 0.418 312 G N 1.403 110.177 108.800 -0.044 0.000 3.452 312 G HA2 0.152 3.578 3.960 -0.889 0.000 0.258 312 G HA3 0.152 3.578 3.960 -0.889 0.000 0.258 312 G C 0.273 175.220 174.900 0.078 0.000 1.305 312 G CA 0.187 45.317 45.100 0.050 0.000 1.514 312 G HN 0.384 nan 8.290 nan 0.000 0.593 313 T N -4.549 109.972 114.554 -0.054 0.000 2.906 313 T HA 0.633 4.449 4.350 -0.889 0.000 0.295 313 T C 1.270 175.905 174.700 -0.110 0.000 1.075 313 T CA 0.089 62.106 62.100 -0.139 0.000 1.005 313 T CB 1.888 70.615 68.868 -0.235 0.000 1.136 313 T HN 0.167 nan 8.240 nan 0.000 0.498 314 A N 0.986 123.734 122.820 -0.120 0.000 1.940 314 A HA -0.056 3.730 4.320 -0.889 0.000 0.219 314 A C 1.950 179.498 177.584 -0.061 0.000 1.176 314 A CA 1.913 53.907 52.037 -0.071 0.000 0.631 314 A CB -1.028 17.922 19.000 -0.083 0.000 0.814 314 A HN 0.928 nan 8.150 nan 0.000 0.446 315 E N 0.368 120.510 120.200 -0.097 0.000 2.077 315 E HA -0.057 3.760 4.350 -0.889 0.000 0.193 315 E C 2.206 178.756 176.600 -0.083 0.000 0.989 315 E CA 1.406 57.761 56.400 -0.075 0.000 0.800 315 E CB -0.574 29.091 29.700 -0.058 0.000 0.746 315 E HN 0.586 nan 8.360 nan 0.000 0.452 316 A N 1.090 123.763 122.820 -0.245 0.000 1.902 316 A HA -0.255 3.531 4.320 -0.889 0.000 0.217 316 A C 2.031 179.651 177.584 0.061 0.000 1.181 316 A CA 1.743 53.657 52.037 -0.207 0.000 0.623 316 A CB -0.509 18.208 19.000 -0.472 0.000 0.818 316 A HN 0.228 nan 8.150 nan 0.000 0.443 317 E N -0.286 119.964 120.200 0.084 0.000 2.051 317 E HA -0.111 3.706 4.350 -0.889 0.000 0.192 317 E C 2.348 179.070 176.600 0.202 0.000 0.991 317 E CA 1.022 57.548 56.400 0.211 0.000 0.799 317 E CB -0.309 29.521 29.700 0.217 0.000 0.748 317 E HN 0.608 nan 8.360 nan 0.000 0.449 318 A N 1.427 124.297 122.820 0.083 0.000 1.902 318 A HA -0.127 3.660 4.320 -0.889 0.000 0.217 318 A C 2.373 179.973 177.584 0.026 0.000 1.181 318 A CA 1.719 53.759 52.037 0.004 0.000 0.623 318 A CB -0.653 18.304 19.000 -0.071 0.000 0.818 318 A HN 0.297 nan 8.150 nan 0.000 0.443 319 A N -1.177 121.680 122.820 0.062 0.000 1.877 319 A HA -0.055 3.731 4.320 -0.889 0.000 0.216 319 A C 2.077 179.711 177.584 0.084 0.000 1.186 319 A CA 1.593 53.667 52.037 0.062 0.000 0.620 319 A CB -0.746 18.314 19.000 0.100 0.000 0.822 319 A HN 0.720 nan 8.150 nan 0.000 0.443 320 F N 0.293 120.264 119.950 0.035 0.000 2.234 320 F HA -0.008 4.038 4.527 -0.800 0.000 0.299 320 F C 1.511 177.302 175.800 -0.015 0.000 1.087 320 F CA 1.335 59.356 58.000 0.035 0.000 1.340 320 F CB -0.050 39.033 39.000 0.138 0.000 1.031 320 F HN 0.101 nan 8.300 nan 0.000 0.500 321 L N 0.007 121.276 121.223 0.077 0.000 2.591 321 L HA 0.002 3.809 4.340 -0.889 0.000 0.228 321 L C 1.989 178.764 176.870 -0.158 0.000 1.133 321 L CA 0.175 54.991 54.840 -0.040 0.000 0.880 321 L CB -0.539 41.630 42.059 0.182 0.000 1.033 321 L HN 0.021 nan 8.230 nan 0.000 0.450 322 K N 0.345 120.643 120.400 -0.170 0.000 2.107 322 K HA -0.211 3.576 4.320 -0.889 0.000 0.211 322 K C 1.733 178.187 176.600 -0.243 0.000 1.049 322 K CA 2.131 58.316 56.287 -0.169 0.000 0.927 322 K CB -0.231 32.183 32.500 -0.143 0.000 0.714 322 K HN 0.430 nan 8.250 nan 0.000 0.452 323 T N -2.155 112.195 114.554 -0.341 0.000 3.092 323 T HA 0.064 3.880 4.350 -0.889 0.000 0.258 323 T C -0.043 174.250 174.700 -0.678 0.000 1.031 323 T CA -0.503 61.337 62.100 -0.434 0.000 0.925 323 T CB 0.257 68.940 68.868 -0.308 0.000 1.036 323 T HN -0.088 nan 8.240 nan 0.000 0.544 324 D N 1.201 121.246 120.400 -0.593 0.000 2.317 324 D HA 0.203 4.309 4.640 -0.889 0.000 0.234 324 D C 0.049 175.975 176.300 -0.624 0.000 1.112 324 D CA -0.388 53.283 54.000 -0.549 0.000 0.840 324 D CB 1.024 41.600 40.800 -0.373 0.000 1.078 324 D HN 0.393 nan 8.370 nan 0.000 0.486 325 H N 2.101 120.842 119.070 -0.548 0.000 2.539 325 H HA 0.173 4.199 4.556 -0.884 0.000 0.269 325 H C 0.410 174.921 175.328 -1.362 0.000 0.980 325 H CA 0.334 55.788 56.048 -0.991 0.000 1.152 325 H CB 0.508 29.500 29.762 -1.283 0.000 1.407 325 H HN 0.489 nan 8.280 nan 0.000 0.564 326 W N -0.086 121.198 121.300 -0.026 0.000 4.011 326 W HA 0.129 4.251 4.660 -0.897 0.000 0.213 326 W C 0.078 176.573 176.519 -0.040 0.000 1.060 326 W CA -0.559 56.752 57.345 -0.057 0.000 1.775 326 W CB 0.300 29.678 29.460 -0.136 0.000 0.793 326 W HN -0.161 nan 8.180 nan 0.000 0.863 327 D N 1.861 122.329 120.400 0.113 0.000 2.449 327 D HA 0.214 4.320 4.640 -0.889 0.000 0.236 327 D C 0.057 176.421 176.300 0.106 0.000 1.149 327 D CA 0.779 54.861 54.000 0.137 0.000 0.878 327 D CB 1.580 42.327 40.800 -0.088 0.000 1.198 327 D HN -0.100 nan 8.370 nan 0.000 0.446 328 V N -1.687 118.339 119.914 0.188 0.000 2.789 328 V HA 0.746 4.333 4.120 -0.889 0.000 0.311 328 V C 0.441 176.732 176.094 0.327 0.000 1.073 328 V CA -1.046 61.340 62.300 0.142 0.000 0.921 328 V CB 1.564 33.336 31.823 -0.085 0.000 1.009 328 V HN 0.514 nan 8.190 nan 0.000 0.426 329 G N 1.888 110.935 108.800 0.412 0.000 2.594 329 G HA2 0.419 3.845 3.960 -0.889 0.000 0.243 329 G HA3 0.419 3.845 3.960 -0.889 0.000 0.243 329 G C 0.405 175.501 174.900 0.326 0.000 1.229 329 G CA -0.561 44.768 45.100 0.381 0.000 0.843 329 G HN 1.007 nan 8.290 nan 0.000 0.578 330 L N 0.503 121.943 121.223 0.361 0.000 2.616 330 L HA 0.276 4.082 4.340 -0.889 0.000 0.229 330 L C 1.742 178.825 176.870 0.356 0.000 1.110 330 L CA -0.025 55.039 54.840 0.374 0.000 0.884 330 L CB -0.559 41.744 42.059 0.406 0.000 1.115 330 L HN 0.529 nan 8.230 nan 0.000 0.481 331 A N 1.129 124.082 122.820 0.222 0.000 2.546 331 A HA 0.050 3.836 4.320 -0.889 0.000 0.243 331 A C 0.187 177.719 177.584 -0.086 0.000 1.063 331 A CA -0.033 51.888 52.037 -0.193 0.000 0.757 331 A CB -0.471 18.404 19.000 -0.207 0.000 0.991 331 A HN 0.459 nan 8.150 nan 0.000 0.503 332 N N 1.057 119.660 118.700 -0.160 0.000 2.359 332 N HA 0.312 4.519 4.740 -0.889 0.000 0.261 332 N C 1.279 176.772 175.510 -0.028 0.000 1.267 332 N CA 1.127 54.148 53.050 -0.049 0.000 0.864 332 N CB 0.279 38.731 38.487 -0.058 0.000 1.063 332 N HN 1.138 nan 8.380 nan 0.000 0.474 333 G N 1.442 110.255 108.800 0.021 0.000 2.184 333 G HA2 -0.299 3.127 3.960 -0.889 0.000 0.264 333 G HA3 -0.299 3.127 3.960 -0.889 0.000 0.264 333 G C 0.055 174.979 174.900 0.040 0.000 0.975 333 G CA -0.048 45.069 45.100 0.029 0.000 0.642 333 G HN 0.515 nan 8.290 nan 0.000 0.536 334 L N 1.917 123.172 121.223 0.053 0.000 2.433 334 L HA 0.571 4.377 4.340 -0.889 0.000 0.275 334 L C -0.033 176.917 176.870 0.134 0.000 1.128 334 L CA -0.365 54.509 54.840 0.056 0.000 0.875 334 L CB 0.255 42.351 42.059 0.061 0.000 1.171 334 L HN 0.126 nan 8.230 nan 0.000 0.463 335 I N 6.515 127.110 120.570 0.042 0.000 2.464 335 I HA 0.350 3.987 4.170 -0.889 0.000 0.277 335 I C 0.479 176.427 176.117 -0.282 0.000 1.040 335 I CA -0.520 60.811 61.300 0.052 0.000 1.153 335 I CB 0.719 38.782 38.000 0.104 0.000 1.274 335 I HN 0.745 nan 8.210 nan 0.000 0.469 336 A N 9.139 131.398 122.820 -0.934 0.000 2.462 336 A HA 0.411 4.197 4.320 -0.889 0.000 0.243 336 A C -1.088 176.206 177.584 -0.483 0.000 1.076 336 A CA -0.725 50.841 52.037 -0.784 0.000 0.773 336 A CB -0.181 18.191 19.000 -1.048 0.000 1.010 336 A HN 0.541 nan 8.150 nan 0.000 0.493 337 P HA -0.133 nan 4.420 nan 0.000 0.223 337 P C 1.104 178.346 177.300 -0.096 0.000 1.144 337 P CA 1.916 64.938 63.100 -0.130 0.000 0.783 337 P CB -0.192 31.451 31.700 -0.095 0.000 0.771 338 T N -6.408 108.067 114.554 -0.131 0.000 3.086 338 T HA 0.048 3.864 4.350 -0.889 0.000 0.250 338 T C 0.650 175.395 174.700 0.074 0.000 1.074 338 T CA -0.333 61.742 62.100 -0.041 0.000 0.988 338 T CB -0.663 68.169 68.868 -0.060 0.000 0.988 338 T HN -0.166 nan 8.240 nan 0.000 0.530 339 Y N 4.526 124.813 120.300 -0.022 0.000 2.497 339 Y HA 0.340 4.352 4.550 -0.895 0.000 0.334 339 Y C 1.006 176.897 175.900 -0.015 0.000 1.199 339 Y CA -1.728 56.361 58.100 -0.017 0.000 1.425 339 Y CB 0.077 38.546 38.460 0.016 0.000 1.291 339 Y HN 0.413 nan 8.280 nan 0.000 0.562 340 N N 0.393 119.162 118.700 0.115 0.000 2.476 340 N HA 0.119 4.326 4.740 -0.889 0.000 0.287 340 N C 0.163 175.720 175.510 0.079 0.000 1.262 340 N CA -0.418 52.666 53.050 0.057 0.000 0.980 340 N CB 0.475 38.951 38.487 -0.017 0.000 1.163 340 N HN 0.366 nan 8.380 nan 0.000 0.592 341 D N -0.519 119.925 120.400 0.073 0.000 2.178 341 D HA -0.043 4.063 4.640 -0.889 0.000 0.202 341 D C 1.714 178.071 176.300 0.096 0.000 0.974 341 D CA 0.754 54.795 54.000 0.069 0.000 0.841 341 D CB -0.041 40.785 40.800 0.043 0.000 0.953 341 D HN 0.399 nan 8.370 nan 0.000 0.478 342 I N 1.159 121.828 120.570 0.164 0.000 2.179 342 I HA -0.217 3.419 4.170 -0.889 0.000 0.242 342 I C 2.348 178.623 176.117 0.265 0.000 1.088 342 I CA 1.139 62.620 61.300 0.301 0.000 1.357 342 I CB -0.924 37.349 38.000 0.455 0.000 1.051 342 I HN 0.080 nan 8.210 nan 0.000 0.409 343 Q N 0.625 120.493 119.800 0.113 0.000 2.061 343 Q HA -0.222 3.585 4.340 -0.889 0.000 0.204 343 Q C 2.252 178.162 176.000 -0.150 0.000 0.984 343 Q CA 1.623 57.356 55.803 -0.117 0.000 0.846 343 Q CB -0.100 28.401 28.738 -0.395 0.000 0.902 343 Q HN 0.477 nan 8.270 nan 0.000 0.421 344 K N 0.746 121.132 120.400 -0.023 0.000 2.032 344 K HA -0.183 3.603 4.320 -0.889 0.000 0.209 344 K C 2.100 178.746 176.600 0.077 0.000 1.048 344 K CA 1.183 57.510 56.287 0.066 0.000 0.927 344 K CB -0.135 32.434 32.500 0.115 0.000 0.712 344 K HN 0.042 nan 8.250 nan 0.000 0.441 345 K N 0.808 121.258 120.400 0.084 0.000 2.148 345 K HA -0.074 3.712 4.320 -0.889 0.000 0.204 345 K C 2.061 178.819 176.600 0.262 0.000 1.050 345 K CA 1.189 57.520 56.287 0.074 0.000 0.942 345 K CB 0.103 32.508 32.500 -0.159 0.000 0.724 345 K HN -0.016 nan 8.250 nan 0.000 0.446 346 S N 0.678 116.582 115.700 0.339 0.000 2.359 346 S HA -0.144 3.792 4.470 -0.889 0.000 0.224 346 S C 1.963 176.667 174.600 0.173 0.000 1.035 346 S CA 1.492 59.866 58.200 0.290 0.000 1.018 346 S CB -0.284 63.016 63.200 0.166 0.000 0.876 346 S HN 0.126 nan 8.310 nan 0.000 0.448 347 V N 2.063 122.040 119.914 0.105 0.000 2.287 347 V HA -0.257 3.329 4.120 -0.889 0.000 0.248 347 V C 2.669 178.840 176.094 0.127 0.000 1.053 347 V CA 1.848 64.215 62.300 0.112 0.000 1.027 347 V CB -1.300 30.598 31.823 0.125 0.000 0.646 347 V HN 0.561 nan 8.190 nan 0.000 0.447 348 A N -0.475 122.418 122.820 0.122 0.000 1.877 348 A HA -0.207 3.579 4.320 -0.889 0.000 0.216 348 A C 2.208 179.861 177.584 0.116 0.000 1.186 348 A CA 1.791 53.892 52.037 0.106 0.000 0.620 348 A CB -0.425 18.625 19.000 0.082 0.000 0.822 348 A HN 0.545 nan 8.150 nan 0.000 0.443 349 E N -0.183 120.111 120.200 0.157 0.000 2.107 349 E HA -0.063 3.753 4.350 -0.889 0.000 0.191 349 E C 2.012 178.696 176.600 0.141 0.000 0.982 349 E CA 0.833 57.336 56.400 0.173 0.000 0.809 349 E CB -0.380 29.494 29.700 0.291 0.000 0.756 349 E HN 0.726 nan 8.360 nan 0.000 0.459 350 I N 0.826 121.478 120.570 0.138 0.000 2.252 350 I HA -0.150 3.487 4.170 -0.889 0.000 0.245 350 I C 2.385 178.565 176.117 0.106 0.000 1.102 350 I CA 1.225 62.594 61.300 0.114 0.000 1.385 350 I CB -0.443 37.626 38.000 0.116 0.000 1.064 350 I HN 0.097 nan 8.210 nan 0.000 0.414 351 G N 0.584 109.450 108.800 0.110 0.000 2.470 351 G HA2 -0.193 3.234 3.960 -0.889 0.000 0.220 351 G HA3 -0.193 3.234 3.960 -0.889 0.000 0.220 351 G C 1.643 176.589 174.900 0.078 0.000 1.121 351 G CA 0.361 45.522 45.100 0.102 0.000 0.766 351 G HN 0.340 nan 8.290 nan 0.000 0.553 352 K N -0.636 119.807 120.400 0.070 0.000 2.426 352 K HA 0.124 3.910 4.320 -0.889 0.000 0.193 352 K C 0.122 176.733 176.600 0.019 0.000 1.028 352 K CA -0.321 55.993 56.287 0.045 0.000 1.047 352 K CB 0.202 32.731 32.500 0.048 0.000 0.821 352 K HN 0.200 nan 8.250 nan 0.000 0.513 353 C N 1.921 121.238 119.300 0.028 0.000 2.514 353 C HA 0.180 4.106 4.460 -0.889 0.000 0.392 353 C C 1.705 176.686 174.990 -0.015 0.000 1.294 353 C CA -0.691 58.321 59.018 -0.009 0.000 1.957 353 C CB 0.681 28.442 27.740 0.035 0.000 2.541 353 C HN 0.428 nan 8.230 nan 0.000 0.569 354 K N 1.173 121.530 120.400 -0.072 0.000 2.097 354 K HA -0.052 3.734 4.320 -0.889 0.000 0.206 354 K C 0.477 177.070 176.600 -0.011 0.000 1.049 354 K CA 1.113 57.383 56.287 -0.029 0.000 0.933 354 K CB 0.027 32.506 32.500 -0.035 0.000 0.717 354 K HN 0.663 nan 8.250 nan 0.000 0.442 355 S N -0.275 115.425 115.700 0.000 0.000 2.541 355 S HA 0.376 4.312 4.470 -0.889 0.000 0.271 355 S C -1.184 173.340 174.600 -0.127 0.000 1.133 355 S CA -0.859 57.205 58.200 -0.227 0.000 0.876 355 S CB 2.834 65.515 63.200 -0.864 0.000 1.105 355 S HN -0.141 nan 8.310 nan 0.000 0.470 356 V N 3.011 122.855 119.914 -0.118 0.000 2.487 356 V HA 0.563 4.149 4.120 -0.889 0.000 0.298 356 V C 0.265 176.466 176.094 0.178 0.000 1.028 356 V CA -0.540 61.793 62.300 0.054 0.000 0.860 356 V CB 1.839 33.703 31.823 0.068 0.000 0.991 356 V HN 1.050 nan 8.190 nan 0.000 0.427 357 S N 4.652 120.511 115.700 0.266 0.000 2.681 357 S HA 0.415 4.352 4.470 -0.889 0.000 0.270 357 S C 0.140 174.825 174.600 0.140 0.000 1.209 357 S CA -0.668 57.704 58.200 0.286 0.000 0.988 357 S CB 1.272 64.617 63.200 0.242 0.000 1.006 357 S HN 0.621 nan 8.310 nan 0.000 0.558 358 Q N -0.239 119.631 119.800 0.117 0.000 2.159 358 Q HA 0.391 4.198 4.340 -0.889 0.000 0.217 358 Q C -0.829 175.231 176.000 0.099 0.000 0.818 358 Q CA -0.333 55.517 55.803 0.078 0.000 1.008 358 Q CB -0.228 28.568 28.738 0.097 0.000 1.148 358 Q HN 0.654 nan 8.270 nan 0.000 0.491 359 F N 0.326 120.190 119.950 -0.144 0.000 2.168 359 F HA -0.336 3.658 4.527 -0.889 0.000 0.408 359 F C 1.157 176.908 175.800 -0.082 0.000 1.284 359 F CA 0.241 58.102 58.000 -0.231 0.000 1.258 359 F CB 0.003 38.808 39.000 -0.326 0.000 3.622 359 F HN 0.119 nan 8.300 nan 0.000 0.466 360 M N 3.626 122.816 119.600 -0.684 0.000 2.144 360 M HA -0.248 3.698 4.480 -0.889 0.000 0.260 360 M C 1.728 177.938 176.300 -0.150 0.000 1.067 360 M CA 2.610 57.703 55.300 -0.344 0.000 1.095 360 M CB -0.193 32.188 32.600 -0.364 0.000 1.365 360 M HN 0.704 nan 8.290 nan 0.000 0.406 361 K N -0.544 119.819 120.400 -0.062 0.000 2.280 361 K HA -0.137 3.649 4.320 -0.889 0.000 0.202 361 K C 1.739 178.369 176.600 0.049 0.000 1.047 361 K CA 1.125 57.449 56.287 0.061 0.000 0.942 361 K CB 0.036 32.643 32.500 0.179 0.000 0.739 361 K HN 0.487 nan 8.250 nan 0.000 0.457 362 R N -0.458 120.080 120.500 0.063 0.000 2.279 362 R HA 0.053 3.859 4.340 -0.889 0.000 0.195 362 R C 1.064 177.452 176.300 0.147 0.000 0.905 362 R CA 0.231 56.394 56.100 0.105 0.000 1.044 362 R CB 0.390 30.722 30.300 0.053 0.000 1.056 362 R HN 0.066 nan 8.270 nan 0.000 0.535 363 D N 0.236 120.685 120.400 0.082 0.000 2.289 363 D HA -0.016 4.090 4.640 -0.889 0.000 0.207 363 D C 0.682 177.038 176.300 0.094 0.000 0.966 363 D CA 1.068 55.116 54.000 0.080 0.000 0.868 363 D CB 0.525 41.322 40.800 -0.006 0.000 0.943 363 D HN 0.016 nan 8.370 nan 0.000 0.514 364 T N -0.730 113.826 114.554 0.003 0.000 2.807 364 T HA 0.439 4.255 4.350 -0.889 0.000 0.277 364 T C -0.393 174.114 174.700 -0.322 0.000 1.006 364 T CA -0.772 61.259 62.100 -0.114 0.000 1.006 364 T CB 1.390 70.262 68.868 0.006 0.000 1.274 364 T HN -0.168 nan 8.240 nan 0.000 0.569 365 V N 1.062 120.654 119.914 -0.538 0.000 3.003 365 V HA 0.417 4.003 4.120 -0.889 0.000 0.305 365 V C -1.886 174.046 176.094 -0.269 0.000 1.078 365 V CA -1.301 60.688 62.300 -0.518 0.000 1.083 365 V CB 0.359 31.746 31.823 -0.726 0.000 1.039 365 V HN 0.686 nan 8.190 nan 0.000 0.481 366 P HA -0.074 nan 4.420 nan 0.000 0.216 366 P C 1.049 178.274 177.300 -0.125 0.000 1.153 366 P CA 1.393 64.431 63.100 -0.104 0.000 0.848 366 P CB 0.113 31.781 31.700 -0.053 0.000 0.787 367 D N -1.294 119.000 120.400 -0.177 0.000 2.133 367 D HA -0.191 3.915 4.640 -0.889 0.000 0.195 367 D C 1.803 177.995 176.300 -0.180 0.000 0.997 367 D CA 1.327 55.222 54.000 -0.175 0.000 0.840 367 D CB -0.596 40.072 40.800 -0.220 0.000 0.947 367 D HN 0.077 nan 8.370 nan 0.000 0.452 368 M N 0.559 120.036 119.600 -0.206 0.000 2.099 368 M HA 0.006 3.953 4.480 -0.889 0.000 0.262 368 M C 1.928 178.130 176.300 -0.164 0.000 1.067 368 M CA 1.419 56.620 55.300 -0.165 0.000 1.124 368 M CB -0.408 32.183 32.600 -0.016 0.000 1.353 368 M HN -0.019 nan 8.290 nan 0.000 0.410 369 A N 0.270 123.021 122.820 -0.114 0.000 1.883 369 A HA -0.200 3.587 4.320 -0.889 0.000 0.217 369 A C 1.972 179.513 177.584 -0.072 0.000 1.186 369 A CA 2.160 54.145 52.037 -0.086 0.000 0.624 369 A CB -1.117 17.858 19.000 -0.043 0.000 0.822 369 A HN 0.627 nan 8.150 nan 0.000 0.444 370 N N 0.399 119.062 118.700 -0.062 0.000 2.166 370 N HA -0.106 4.101 4.740 -0.889 0.000 0.186 370 N C 1.804 177.269 175.510 -0.075 0.000 1.019 370 N CA 1.575 54.602 53.050 -0.039 0.000 0.856 370 N CB -0.571 37.894 38.487 -0.036 0.000 0.993 370 N HN 0.491 nan 8.380 nan 0.000 0.426 371 A N 0.726 123.465 122.820 -0.134 0.000 1.930 371 A HA -0.044 3.742 4.320 -0.889 0.000 0.217 371 A C 2.077 179.539 177.584 -0.203 0.000 1.175 371 A CA 1.058 52.992 52.037 -0.172 0.000 0.627 371 A CB -0.251 18.613 19.000 -0.226 0.000 0.815 371 A HN 0.094 nan 8.150 nan 0.000 0.443 372 M N -0.443 119.009 119.600 -0.246 0.000 2.374 372 M HA 0.035 3.981 4.480 -0.889 0.000 0.264 372 M C 1.971 178.216 176.300 -0.091 0.000 1.067 372 M CA 0.874 56.019 55.300 -0.258 0.000 1.103 372 M CB -1.154 31.236 32.600 -0.351 0.000 1.402 372 M HN 0.421 nan 8.290 nan 0.000 0.444 373 I N -0.121 120.428 120.570 -0.034 0.000 2.226 373 I HA -0.305 3.331 4.170 -0.889 0.000 0.245 373 I C 2.491 178.628 176.117 0.035 0.000 1.100 373 I CA 1.233 62.561 61.300 0.047 0.000 1.374 373 I CB -0.321 37.728 38.000 0.081 0.000 1.057 373 I HN 0.207 nan 8.210 nan 0.000 0.413 374 K N 1.113 121.509 120.400 -0.007 0.000 2.062 374 K HA -0.049 3.737 4.320 -0.889 0.000 0.205 374 K C 2.009 178.595 176.600 -0.022 0.000 1.051 374 K CA 1.122 57.402 56.287 -0.013 0.000 0.941 374 K CB -0.143 32.337 32.500 -0.032 0.000 0.719 374 K HN 0.167 nan 8.250 nan 0.000 0.440 375 L N 0.329 121.518 121.223 -0.057 0.000 2.131 375 L HA -0.148 3.658 4.340 -0.889 0.000 0.210 375 L C 2.165 179.024 176.870 -0.018 0.000 1.092 375 L CA 1.059 55.854 54.840 -0.074 0.000 0.759 375 L CB -0.315 41.656 42.059 -0.146 0.000 0.903 375 L HN 0.206 nan 8.230 nan 0.000 0.435 376 I N -0.842 119.758 120.570 0.048 0.000 2.439 376 I HA -0.252 3.384 4.170 -0.889 0.000 0.251 376 I C 2.512 178.710 176.117 0.135 0.000 1.139 376 I CA 0.992 62.383 61.300 0.152 0.000 1.438 376 I CB -0.125 38.040 38.000 0.275 0.000 1.085 376 I HN 0.312 nan 8.210 nan 0.000 0.427 377 Q N 0.057 119.911 119.800 0.090 0.000 2.170 377 Q HA -0.273 3.534 4.340 -0.889 0.000 0.203 377 Q C 2.175 178.191 176.000 0.026 0.000 0.976 377 Q CA 1.359 57.200 55.803 0.064 0.000 0.858 377 Q CB -0.084 28.677 28.738 0.039 0.000 0.907 377 Q HN 0.530 nan 8.270 nan 0.000 0.433 378 Q N -0.185 119.620 119.800 0.009 0.000 2.083 378 Q HA -0.167 3.640 4.340 -0.889 0.000 0.198 378 Q C 1.817 177.791 176.000 -0.043 0.000 0.969 378 Q CA 1.001 56.789 55.803 -0.025 0.000 0.838 378 Q CB -0.049 28.666 28.738 -0.038 0.000 0.900 378 Q HN 0.381 nan 8.270 nan 0.000 0.436 379 F N 0.864 120.713 119.950 -0.169 0.000 2.102 379 F HA -0.176 3.817 4.527 -0.889 0.000 0.298 379 F C 1.759 177.444 175.800 -0.192 0.000 1.105 379 F CA 1.346 59.210 58.000 -0.226 0.000 1.239 379 F CB -0.154 38.645 39.000 -0.335 0.000 0.991 379 F HN 0.040 nan 8.300 nan 0.000 0.474 380 I N 0.466 120.953 120.570 -0.140 0.000 2.264 380 I HA -0.317 3.320 4.170 -0.889 0.000 0.248 380 I C 1.940 177.955 176.117 -0.171 0.000 1.111 380 I CA 1.495 62.705 61.300 -0.149 0.000 1.382 380 I CB -0.601 37.469 38.000 0.117 0.000 1.060 380 I HN 0.167 nan 8.210 nan 0.000 0.418 381 D N 0.356 120.678 120.400 -0.130 0.000 2.117 381 D HA -0.119 3.987 4.640 -0.889 0.000 0.198 381 D C 1.022 177.226 176.300 -0.161 0.000 0.982 381 D CA 1.313 55.248 54.000 -0.108 0.000 0.828 381 D CB 0.008 40.765 40.800 -0.071 0.000 0.967 381 D HN 0.395 nan 8.370 nan 0.000 0.464 382 Q N 0.065 119.722 119.800 -0.239 0.000 3.244 382 Q HA 0.181 3.988 4.340 -0.889 0.000 0.249 382 Q C -2.524 173.222 176.000 -0.424 0.000 0.951 382 Q CA -1.368 54.285 55.803 -0.250 0.000 0.740 382 Q CB 2.655 31.301 28.738 -0.153 0.000 1.334 382 Q HN 0.026 nan 8.270 nan 0.000 0.448 383 P HA -0.032 nan 4.420 nan 0.000 0.241 383 P C -0.450 176.642 177.300 -0.348 0.000 1.760 383 P CA 0.434 62.916 63.100 -1.031 0.000 1.081 383 P CB -0.265 30.816 31.700 -1.031 0.000 1.975 384 T N -1.344 113.106 114.554 -0.172 0.000 2.926 384 T HA 0.507 4.324 4.350 -0.889 0.000 0.289 384 T C -2.248 172.487 174.700 0.058 0.000 1.054 384 T CA -2.445 59.639 62.100 -0.027 0.000 1.015 384 T CB 1.625 70.466 68.868 -0.046 0.000 1.167 384 T HN -0.256 nan 8.240 nan 0.000 0.526 385 P HA -0.049 nan 4.420 nan 0.000 0.216 385 P C 1.410 178.740 177.300 0.050 0.000 1.150 385 P CA 0.910 64.057 63.100 0.079 0.000 0.837 385 P CB 0.149 31.887 31.700 0.064 0.000 0.786 386 E N -0.771 119.443 120.200 0.024 0.000 2.106 386 E HA -0.123 3.693 4.350 -0.889 0.000 0.192 386 E C 1.770 178.367 176.600 -0.004 0.000 0.984 386 E CA 1.696 58.100 56.400 0.008 0.000 0.806 386 E CB -1.253 28.446 29.700 -0.002 0.000 0.750 386 E HN 0.090 nan 8.360 nan 0.000 0.458 387 T N 0.664 115.212 114.554 -0.010 0.000 2.821 387 T HA -0.042 3.774 4.350 -0.889 0.000 0.267 387 T C 1.873 176.555 174.700 -0.031 0.000 1.046 387 T CA 1.197 63.281 62.100 -0.027 0.000 1.139 387 T CB -0.197 68.641 68.868 -0.050 0.000 0.871 387 T HN 0.163 nan 8.240 nan 0.000 0.454 388 I N 1.464 122.041 120.570 0.012 0.000 2.179 388 I HA -0.197 3.439 4.170 -0.889 0.000 0.242 388 I C 2.969 179.052 176.117 -0.057 0.000 1.088 388 I CA 1.173 62.434 61.300 -0.065 0.000 1.357 388 I CB -0.563 37.475 38.000 0.064 0.000 1.051 388 I HN 0.196 nan 8.210 nan 0.000 0.409 389 A N 0.537 123.357 122.820 -0.001 0.000 1.908 389 A HA -0.211 3.575 4.320 -0.889 0.000 0.218 389 A C 2.385 179.965 177.584 -0.008 0.000 1.181 389 A CA 2.535 54.579 52.037 0.012 0.000 0.627 389 A CB -1.079 17.933 19.000 0.020 0.000 0.818 389 A HN 0.406 nan 8.150 nan 0.000 0.445 390 T N -0.574 113.962 114.554 -0.029 0.000 2.737 390 T HA -0.096 3.720 4.350 -0.889 0.000 0.265 390 T C 1.886 176.545 174.700 -0.068 0.000 1.038 390 T CA 1.452 63.527 62.100 -0.041 0.000 1.144 390 T CB -0.438 68.403 68.868 -0.045 0.000 0.866 390 T HN 0.137 nan 8.240 nan 0.000 0.434 391 V N 1.698 121.543 119.914 -0.115 0.000 2.295 391 V HA -0.232 3.354 4.120 -0.889 0.000 0.246 391 V C 2.707 178.735 176.094 -0.109 0.000 1.049 391 V CA 1.731 63.927 62.300 -0.173 0.000 1.024 391 V CB -0.656 30.949 31.823 -0.362 0.000 0.648 391 V HN 0.527 nan 8.190 nan 0.000 0.447 392 Q N -0.260 119.515 119.800 -0.041 0.000 2.061 392 Q HA -0.300 3.506 4.340 -0.889 0.000 0.204 392 Q C 2.318 178.370 176.000 0.086 0.000 0.984 392 Q CA 2.029 57.894 55.803 0.103 0.000 0.846 392 Q CB -0.293 28.537 28.738 0.153 0.000 0.902 392 Q HN 0.544 nan 8.270 nan 0.000 0.421 393 K N 0.857 121.280 120.400 0.037 0.000 2.026 393 K HA -0.099 3.687 4.320 -0.889 0.000 0.208 393 K C 2.076 178.672 176.600 -0.007 0.000 1.048 393 K CA 2.001 58.305 56.287 0.028 0.000 0.929 393 K CB -0.387 32.122 32.500 0.015 0.000 0.713 393 K HN -0.026 nan 8.250 nan 0.000 0.439 394 S N 0.362 116.034 115.700 -0.047 0.000 2.368 394 S HA -0.110 3.826 4.470 -0.889 0.000 0.225 394 S C 2.038 176.555 174.600 -0.138 0.000 1.030 394 S CA 1.147 59.296 58.200 -0.084 0.000 0.999 394 S CB -0.580 62.560 63.200 -0.099 0.000 0.844 394 S HN 0.552 nan 8.310 nan 0.000 0.459 395 A N 1.451 124.157 122.820 -0.190 0.000 1.877 395 A HA -0.131 3.656 4.320 -0.889 0.000 0.216 395 A C 2.068 179.473 177.584 -0.299 0.000 1.186 395 A CA 1.890 53.678 52.037 -0.415 0.000 0.620 395 A CB -0.649 17.976 19.000 -0.626 0.000 0.822 395 A HN 0.456 nan 8.150 nan 0.000 0.443 396 E N 0.629 120.831 120.200 0.003 0.000 2.072 396 E HA -0.180 3.637 4.350 -0.889 0.000 0.191 396 E C 1.369 177.996 176.600 0.046 0.000 0.985 396 E CA 1.684 58.177 56.400 0.155 0.000 0.801 396 E CB -0.321 29.521 29.700 0.236 0.000 0.750 396 E HN 0.518 nan 8.360 nan 0.000 0.452 397 D N 0.080 120.481 120.400 0.002 0.000 2.123 397 D HA -0.163 3.944 4.640 -0.889 0.000 0.196 397 D C 1.920 178.188 176.300 -0.052 0.000 0.992 397 D CA 0.968 54.960 54.000 -0.014 0.000 0.833 397 D CB -0.189 40.598 40.800 -0.023 0.000 0.954 397 D HN 0.270 nan 8.370 nan 0.000 0.455 398 Q N 0.365 120.103 119.800 -0.103 0.000 2.030 398 Q HA -0.103 3.703 4.340 -0.889 0.000 0.204 398 Q C 2.277 178.207 176.000 -0.117 0.000 0.986 398 Q CA 1.338 57.062 55.803 -0.131 0.000 0.843 398 Q CB -0.453 28.167 28.738 -0.197 0.000 0.904 398 Q HN 0.252 nan 8.270 nan 0.000 0.420 399 A N 1.369 124.112 122.820 -0.127 0.000 1.940 399 A HA -0.219 3.567 4.320 -0.889 0.000 0.219 399 A C 2.086 179.612 177.584 -0.097 0.000 1.176 399 A CA 1.696 53.685 52.037 -0.080 0.000 0.631 399 A CB -0.392 18.455 19.000 -0.254 0.000 0.814 399 A HN 0.267 nan 8.150 nan 0.000 0.446 400 K N -0.851 119.503 120.400 -0.077 0.000 2.097 400 K HA -0.135 3.652 4.320 -0.889 0.000 0.206 400 K C 2.237 178.858 176.600 0.034 0.000 1.049 400 K CA 1.852 58.157 56.287 0.030 0.000 0.933 400 K CB -0.285 32.252 32.500 0.061 0.000 0.717 400 K HN 0.764 nan 8.250 nan 0.000 0.442 401 T N -1.329 113.219 114.554 -0.011 0.000 3.014 401 T HA 0.054 3.871 4.350 -0.889 0.000 0.263 401 T C 1.876 176.536 174.700 -0.067 0.000 1.078 401 T CA 0.426 62.508 62.100 -0.029 0.000 1.135 401 T CB -0.116 68.724 68.868 -0.046 0.000 0.895 401 T HN 0.046 nan 8.240 nan 0.000 0.480 402 I N -0.489 120.013 120.570 -0.114 0.000 2.406 402 I HA 0.139 3.776 4.170 -0.889 0.000 0.249 402 I C 1.228 177.112 176.117 -0.389 0.000 1.122 402 I CA 0.971 62.096 61.300 -0.292 0.000 1.431 402 I CB -0.097 37.650 38.000 -0.421 0.000 1.087 402 I HN 0.151 nan 8.210 nan 0.000 0.424 403 F N 1.579 121.480 119.950 -0.082 0.000 2.660 403 F HA 0.173 4.166 4.527 -0.891 0.000 0.302 403 F C 1.482 177.311 175.800 0.048 0.000 1.103 403 F CA -0.562 57.440 58.000 0.003 0.000 1.340 403 F CB -0.433 38.598 39.000 0.052 0.000 1.048 403 F HN -0.023 nan 8.300 nan 0.000 0.551 404 R N 0.000 120.577 120.500 0.129 0.000 2.786 404 R HA 0.000 3.806 4.340 -0.889 0.000 0.208 404 R CA 0.000 56.164 56.100 0.106 0.000 0.921 404 R CB 0.000 30.334 30.300 0.057 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535