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 1teh_1_B DATA FIRST_RESID 3 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPECFP VILGHEGAGI VESVGEGVTK LKAGDTVIPL YIPQCGECKF DATA SEQUENCE CLNPKTNLCQ KIRVTQGKGL MPDGTSRFTC KGKTILHYMG TSTFSEYTVV DATA SEQUENCE ADISVAKIDP LAPLDKVCLL GCGISTGYGA AVNTAKLEPG SVCAVFGLGG DATA SEQUENCE VGLAVIMGCK VAGASRIIGV DINKDKFARA KEFGATECIN PQDFSKPIQE DATA SEQUENCE VLIEMTDGGV DYSFECIGNV KVMRAALEAC HKGWGVSVVV GVAASGEEIA DATA SEQUENCE TRPFQLVTGR TWKGTAFGGW KSVESVPKLV SEYMSKKIKV DEFVTHNLSF DATA SEQUENCE DEINKAFELM HSGKSIRTVV KI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.580 177.584 -0.006 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 3 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 4 N N -0.516 118.181 118.700 -0.005 0.000 2.629 4 N HA 0.512 5.254 4.740 0.004 0.000 0.279 4 N C -0.965 174.540 175.510 -0.008 0.000 1.344 4 N CA -0.793 52.253 53.050 -0.007 0.000 0.789 4 N CB 0.967 39.450 38.487 -0.007 0.000 1.508 4 N HN 0.185 nan 8.380 nan 0.000 0.516 5 E N 0.406 120.597 120.200 -0.016 0.000 2.248 5 E HA 0.316 4.668 4.350 0.004 0.000 0.272 5 E C -0.601 175.984 176.600 -0.025 0.000 1.008 5 E CA -0.603 55.786 56.400 -0.018 0.000 0.856 5 E CB 1.863 31.549 29.700 -0.023 0.000 1.120 5 E HN 0.204 nan 8.360 nan 0.000 0.397 6 V N 3.275 123.180 119.914 -0.016 0.000 2.843 6 V HA 0.056 4.178 4.120 0.004 0.000 0.305 6 V C 0.636 176.703 176.094 -0.044 0.000 1.065 6 V CA 0.543 62.835 62.300 -0.013 0.000 1.116 6 V CB 0.404 32.230 31.823 0.004 0.000 0.968 6 V HN 0.472 nan 8.190 nan 0.000 0.487 7 I N 4.086 124.621 120.570 -0.058 0.000 2.648 7 I HA 0.507 4.680 4.170 0.004 0.000 0.304 7 I C -0.158 175.922 176.117 -0.061 0.000 1.009 7 I CA -0.867 60.361 61.300 -0.120 0.000 1.114 7 I CB 1.917 39.757 38.000 -0.267 0.000 1.293 7 I HN 0.520 nan 8.210 nan 0.000 0.449 8 K N 4.292 124.655 120.400 -0.061 0.000 2.324 8 K HA 0.729 5.051 4.320 0.004 0.000 0.253 8 K C -1.230 175.372 176.600 0.004 0.000 0.932 8 K CA -0.570 55.707 56.287 -0.017 0.000 0.799 8 K CB 2.204 34.699 32.500 -0.008 0.000 1.154 8 K HN 0.848 nan 8.250 nan 0.000 0.425 9 C N -0.866 118.453 119.300 0.031 0.000 3.249 9 C HA 0.456 4.918 4.460 0.004 0.000 0.350 9 C C -0.969 174.060 174.990 0.066 0.000 1.431 9 C CA -1.379 57.691 59.018 0.085 0.000 1.209 9 C CB 0.682 28.540 27.740 0.197 0.000 1.546 9 C HN 0.782 nan 8.230 nan 0.000 0.450 10 K N 0.944 121.413 120.400 0.114 0.000 2.102 10 K HA 0.777 5.099 4.320 0.004 0.000 0.244 10 K C -0.047 176.658 176.600 0.174 0.000 1.021 10 K CA 0.364 56.716 56.287 0.109 0.000 0.913 10 K CB 1.221 33.800 32.500 0.132 0.000 1.062 10 K HN 1.330 nan 8.250 nan 0.000 0.485 11 A N -0.120 122.776 122.820 0.127 0.000 2.549 11 A HA 0.549 4.871 4.320 0.004 0.000 0.291 11 A C -1.895 175.707 177.584 0.030 0.000 1.034 11 A CA -0.654 51.497 52.037 0.191 0.000 0.655 11 A CB 1.025 19.976 19.000 -0.082 0.000 1.299 11 A HN 0.608 nan 8.150 nan 0.000 0.427 12 A N 1.056 123.935 122.820 0.099 0.000 2.540 12 A HA 0.592 4.914 4.320 0.004 0.000 0.340 12 A C -0.192 177.328 177.584 -0.106 0.000 1.424 12 A CA -0.313 51.688 52.037 -0.061 0.000 0.940 12 A CB -0.449 18.530 19.000 -0.034 0.000 1.149 12 A HN 1.448 nan 8.150 nan 0.000 0.505 13 V N 1.494 121.242 119.914 -0.277 0.000 2.649 13 V HA 0.515 4.637 4.120 0.004 0.000 0.292 13 V C 0.795 176.612 176.094 -0.462 0.000 1.055 13 V CA 0.119 62.119 62.300 -0.500 0.000 1.023 13 V CB 1.411 32.661 31.823 -0.955 0.000 0.992 13 V HN 0.942 nan 8.190 nan 0.000 0.480 14 A N 3.639 126.224 122.820 -0.391 0.000 2.328 14 A HA 0.461 4.783 4.320 0.004 0.000 0.318 14 A C 0.075 177.634 177.584 -0.042 0.000 1.347 14 A CA -0.601 51.358 52.037 -0.131 0.000 0.842 14 A CB 0.075 19.045 19.000 -0.049 0.000 1.148 14 A HN 0.959 nan 8.150 nan 0.000 0.499 15 W N 1.513 122.915 121.300 0.170 0.000 2.413 15 W HA 0.054 4.716 4.660 0.003 0.000 0.315 15 W C 0.671 177.356 176.519 0.278 0.000 1.186 15 W CA 0.817 58.269 57.345 0.178 0.000 1.326 15 W CB 0.261 29.776 29.460 0.093 0.000 1.153 15 W HN 0.562 nan 8.180 nan 0.000 0.489 16 E N -0.213 120.248 120.200 0.435 0.000 2.222 16 E HA 0.509 4.861 4.350 0.004 0.000 0.267 16 E C -0.597 176.012 176.600 0.015 0.000 0.884 16 E CA -0.888 55.610 56.400 0.164 0.000 0.764 16 E CB 1.819 31.575 29.700 0.093 0.000 1.169 16 E HN -0.087 nan 8.360 nan 0.000 0.413 17 A N 1.741 124.258 122.820 -0.505 0.000 2.540 17 A HA 0.414 4.737 4.320 0.004 0.000 0.239 17 A C 1.329 178.837 177.584 -0.127 0.000 1.061 17 A CA 0.956 52.721 52.037 -0.453 0.000 0.758 17 A CB -0.512 17.998 19.000 -0.818 0.000 0.991 17 A HN 0.962 nan 8.150 nan 0.000 0.502 18 G N 1.446 110.245 108.800 -0.002 0.000 2.241 18 G HA2 -0.192 3.770 3.960 0.004 0.000 0.244 18 G HA3 -0.192 3.770 3.960 0.004 0.000 0.244 18 G C 0.232 175.173 174.900 0.068 0.000 0.998 18 G CA 0.448 45.562 45.100 0.024 0.000 0.621 18 G HN 0.767 nan 8.290 nan 0.000 0.519 19 K N 1.455 121.911 120.400 0.093 0.000 2.156 19 K HA 0.532 4.854 4.320 0.004 0.000 0.271 19 K C -2.480 174.199 176.600 0.131 0.000 0.995 19 K CA -2.058 54.294 56.287 0.109 0.000 0.890 19 K CB 1.246 33.824 32.500 0.130 0.000 1.073 19 K HN 0.080 nan 8.250 nan 0.000 0.454 20 P HA 0.033 nan 4.420 nan 0.000 0.267 20 P C -0.056 177.264 177.300 0.033 0.000 1.200 20 P CA -0.143 62.996 63.100 0.064 0.000 0.772 20 P CB 0.412 32.126 31.700 0.023 0.000 0.855 21 L N 1.795 122.997 121.223 -0.035 0.000 2.540 21 L HA 0.018 4.360 4.340 0.004 0.000 0.276 21 L C 0.815 177.623 176.870 -0.103 0.000 1.212 21 L CA 0.439 55.228 54.840 -0.084 0.000 0.893 21 L CB -0.060 41.892 42.059 -0.180 0.000 1.138 21 L HN 0.473 nan 8.230 nan 0.000 0.491 22 S N 4.471 120.114 115.700 -0.095 0.000 2.429 22 S HA 0.472 4.944 4.470 0.004 0.000 0.302 22 S C -0.190 174.327 174.600 -0.139 0.000 1.115 22 S CA -0.878 57.285 58.200 -0.062 0.000 1.095 22 S CB 0.872 64.135 63.200 0.105 0.000 0.987 22 S HN 0.469 nan 8.310 nan 0.000 0.474 23 I N 4.337 124.799 120.570 -0.181 0.000 2.352 23 I HA 0.110 4.282 4.170 0.004 0.000 0.303 23 I C 0.807 176.836 176.117 -0.147 0.000 1.194 23 I CA -0.058 61.083 61.300 -0.265 0.000 1.518 23 I CB -0.349 37.415 38.000 -0.394 0.000 1.489 23 I HN 0.666 nan 8.210 nan 0.000 0.702 24 E N 4.688 124.830 120.200 -0.097 0.000 2.869 24 E HA 0.195 4.547 4.350 0.004 0.000 0.258 24 E C -0.050 176.530 176.600 -0.035 0.000 1.354 24 E CA -0.326 56.068 56.400 -0.010 0.000 1.065 24 E CB 0.762 30.488 29.700 0.044 0.000 1.215 24 E HN 0.408 nan 8.360 nan 0.000 0.659 25 E N 1.459 121.661 120.200 0.004 0.000 2.331 25 E HA 0.238 4.590 4.350 0.004 0.000 0.243 25 E C -0.286 176.315 176.600 0.002 0.000 0.925 25 E CA -0.203 56.197 56.400 -0.001 0.000 0.760 25 E CB 0.070 29.775 29.700 0.009 0.000 1.254 25 E HN 0.408 nan 8.360 nan 0.000 0.419 26 I N 0.008 120.557 120.570 -0.034 0.000 3.468 26 I HA 0.476 4.649 4.170 0.004 0.000 0.299 26 I C 0.010 176.113 176.117 -0.024 0.000 1.141 26 I CA -0.671 60.597 61.300 -0.053 0.000 0.950 26 I CB 0.986 38.878 38.000 -0.181 0.000 1.522 26 I HN 0.363 nan 8.210 nan 0.000 0.699 27 E N 1.647 121.842 120.200 -0.009 0.000 2.373 27 E HA 0.384 4.736 4.350 0.004 0.000 0.251 27 E C -1.852 174.794 176.600 0.076 0.000 0.923 27 E CA -0.618 55.797 56.400 0.026 0.000 0.798 27 E CB 1.843 31.564 29.700 0.035 0.000 1.303 27 E HN 0.545 nan 8.360 nan 0.000 0.412 28 V N 3.583 123.552 119.914 0.092 0.000 2.408 28 V HA 0.375 4.497 4.120 0.004 0.000 0.267 28 V C 0.798 176.969 176.094 0.129 0.000 1.047 28 V CA -0.223 62.199 62.300 0.203 0.000 0.937 28 V CB 0.664 32.637 31.823 0.251 0.000 0.999 28 V HN 0.768 nan 8.190 nan 0.000 0.472 29 A N 9.082 131.984 122.820 0.137 0.000 2.346 29 A HA 0.600 4.922 4.320 0.004 0.000 0.252 29 A C -1.948 175.673 177.584 0.062 0.000 1.089 29 A CA -1.109 50.975 52.037 0.078 0.000 0.797 29 A CB -0.095 18.947 19.000 0.071 0.000 1.047 29 A HN 0.681 nan 8.150 nan 0.000 0.494 30 P HA 0.242 nan 4.420 nan 0.000 0.274 30 P C -2.752 174.564 177.300 0.027 0.000 1.237 30 P CA -1.296 61.819 63.100 0.026 0.000 0.793 30 P CB 0.078 31.784 31.700 0.011 0.000 0.977 31 P HA 0.176 nan 4.420 nan 0.000 0.276 31 P C -0.115 177.186 177.300 0.002 0.000 1.230 31 P CA 0.147 63.256 63.100 0.015 0.000 0.776 31 P CB 1.067 32.778 31.700 0.018 0.000 0.888 32 K N 1.610 122.010 120.400 -0.001 0.000 2.627 32 K HA 0.523 4.845 4.320 0.004 0.000 0.269 32 K C 0.548 177.135 176.600 -0.021 0.000 1.029 32 K CA -0.777 55.505 56.287 -0.007 0.000 1.026 32 K CB 0.169 32.670 32.500 0.001 0.000 1.350 32 K HN 0.488 nan 8.250 nan 0.000 0.506 33 A N 1.379 124.183 122.820 -0.028 0.000 2.511 33 A HA 0.016 4.338 4.320 0.004 0.000 0.242 33 A C -0.313 177.264 177.584 -0.012 0.000 1.069 33 A CA 0.223 52.210 52.037 -0.083 0.000 0.763 33 A CB -0.446 18.521 19.000 -0.055 0.000 1.001 33 A HN 0.827 nan 8.150 nan 0.000 0.498 34 H N 0.185 119.247 119.070 -0.013 0.000 2.748 34 H HA -0.119 4.440 4.556 0.004 0.000 0.322 34 H C 0.032 175.344 175.328 -0.025 0.000 1.208 34 H CA 1.623 57.660 56.048 -0.018 0.000 1.151 34 H CB -1.282 28.468 29.762 -0.020 0.000 1.505 34 H HN 0.888 nan 8.280 nan 0.000 0.429 35 E N -0.811 119.414 120.200 0.042 0.000 2.456 35 E HA 0.738 5.090 4.350 0.004 0.000 0.276 35 E C -0.574 176.034 176.600 0.013 0.000 0.981 35 E CA -1.061 55.349 56.400 0.018 0.000 0.814 35 E CB 3.062 32.762 29.700 0.001 0.000 1.382 35 E HN -0.011 nan 8.360 nan 0.000 0.459 36 V N 1.238 121.161 119.914 0.015 0.000 2.817 36 V HA 0.337 4.459 4.120 0.004 0.000 0.303 36 V C -0.889 175.234 176.094 0.047 0.000 1.151 36 V CA -0.733 61.584 62.300 0.027 0.000 0.929 36 V CB 2.079 33.917 31.823 0.024 0.000 1.030 36 V HN 0.529 nan 8.190 nan 0.000 0.427 37 R N 4.168 124.710 120.500 0.070 0.000 2.312 37 R HA 0.771 5.113 4.340 0.004 0.000 0.311 37 R C -1.221 175.160 176.300 0.134 0.000 1.004 37 R CA -0.345 55.827 56.100 0.119 0.000 0.902 37 R CB 0.953 31.335 30.300 0.138 0.000 1.073 37 R HN 0.710 nan 8.270 nan 0.000 0.457 38 I N 3.356 124.009 120.570 0.138 0.000 2.569 38 I HA 0.285 4.458 4.170 0.004 0.000 0.296 38 I C -0.365 175.764 176.117 0.021 0.000 1.028 38 I CA -0.911 60.437 61.300 0.079 0.000 1.082 38 I CB 2.134 40.161 38.000 0.045 0.000 1.264 38 I HN 0.481 nan 8.210 nan 0.000 0.429 39 K N 6.561 126.893 120.400 -0.114 0.000 2.268 39 K HA 0.355 4.677 4.320 0.004 0.000 0.276 39 K C -0.656 175.790 176.600 -0.255 0.000 1.080 39 K CA -0.597 55.440 56.287 -0.417 0.000 0.910 39 K CB 0.621 32.837 32.500 -0.474 0.000 1.163 39 K HN 0.462 nan 8.250 nan 0.000 0.465 40 I N 7.633 128.060 120.570 -0.238 0.000 2.349 40 I HA -0.051 4.121 4.170 0.004 0.000 0.302 40 I C 1.313 177.318 176.117 -0.187 0.000 1.180 40 I CA -0.043 61.159 61.300 -0.164 0.000 1.405 40 I CB -0.387 37.538 38.000 -0.125 0.000 1.474 40 I HN 0.712 nan 8.210 nan 0.000 0.632 41 I N 3.378 123.861 120.570 -0.144 0.000 2.614 41 I HA -0.047 4.125 4.170 0.004 0.000 0.258 41 I C 1.123 177.174 176.117 -0.110 0.000 1.189 41 I CA 0.675 61.901 61.300 -0.122 0.000 1.462 41 I CB -0.852 37.098 38.000 -0.082 0.000 1.092 41 I HN 0.568 nan 8.210 nan 0.000 0.442 42 A N -0.620 122.141 122.820 -0.099 0.000 2.577 42 A HA 0.650 4.972 4.320 0.004 0.000 0.297 42 A C -0.424 177.123 177.584 -0.062 0.000 1.060 42 A CA -0.319 51.669 52.037 -0.082 0.000 0.697 42 A CB 1.695 20.665 19.000 -0.050 0.000 1.281 42 A HN 0.027 nan 8.150 nan 0.000 0.402 43 T N -0.145 114.378 114.554 -0.051 0.000 2.883 43 T HA 0.835 5.188 4.350 0.004 0.000 0.296 43 T C -0.602 174.126 174.700 0.047 0.000 1.117 43 T CA 0.382 62.495 62.100 0.021 0.000 1.006 43 T CB 1.613 70.538 68.868 0.095 0.000 1.191 43 T HN 2.056 nan 8.240 nan 0.000 0.508 44 A N 1.469 124.344 122.820 0.091 0.000 2.423 44 A HA 0.845 5.167 4.320 0.004 0.000 0.304 44 A C -1.201 176.501 177.584 0.197 0.000 1.104 44 A CA -0.546 51.549 52.037 0.096 0.000 0.757 44 A CB 1.665 20.691 19.000 0.042 0.000 1.313 44 A HN 0.653 nan 8.150 nan 0.000 0.423 45 V N 0.548 120.596 119.914 0.224 0.000 2.398 45 V HA 0.490 4.612 4.120 0.004 0.000 0.286 45 V C -0.081 176.161 176.094 0.246 0.000 1.026 45 V CA -0.378 62.140 62.300 0.363 0.000 0.868 45 V CB 0.827 32.922 31.823 0.454 0.000 0.982 45 V HN 1.109 nan 8.190 nan 0.000 0.443 46 C N 3.490 122.927 119.300 0.228 0.000 2.822 46 C HA 0.479 4.941 4.460 0.004 0.000 0.341 46 C C 1.937 177.059 174.990 0.221 0.000 1.301 46 C CA -0.253 58.893 59.018 0.213 0.000 1.706 46 C CB 1.605 29.481 27.740 0.228 0.000 2.178 46 C HN 1.085 nan 8.230 nan 0.000 0.481 47 H N 0.589 119.722 119.070 0.104 0.000 2.321 47 H HA -0.105 4.453 4.556 0.004 0.000 0.300 47 H C 1.708 177.076 175.328 0.066 0.000 1.087 47 H CA 2.705 58.789 56.048 0.059 0.000 1.319 47 H CB 0.060 29.855 29.762 0.054 0.000 1.379 47 H HN 0.781 nan 8.280 nan 0.000 0.501 48 T N 0.909 115.652 114.554 0.315 0.000 2.649 48 T HA -0.225 4.127 4.350 0.004 0.000 0.268 48 T C 1.405 176.273 174.700 0.279 0.000 1.036 48 T CA 1.651 63.867 62.100 0.193 0.000 1.157 48 T CB -0.345 68.477 68.868 -0.076 0.000 0.861 48 T HN 0.525 nan 8.240 nan 0.000 0.445 49 D N 1.531 122.092 120.400 0.267 0.000 2.097 49 D HA -0.044 4.598 4.640 0.004 0.000 0.195 49 D C 2.509 178.770 176.300 -0.065 0.000 0.989 49 D CA 1.317 55.380 54.000 0.106 0.000 0.827 49 D CB -0.465 40.429 40.800 0.157 0.000 0.966 49 D HN 0.451 nan 8.370 nan 0.000 0.456 50 A N 0.455 123.121 122.820 -0.256 0.000 2.032 50 A HA -0.240 4.082 4.320 0.004 0.000 0.221 50 A C 2.098 179.638 177.584 -0.073 0.000 1.165 50 A CA 1.272 53.054 52.037 -0.426 0.000 0.645 50 A CB -0.921 17.806 19.000 -0.454 0.000 0.807 50 A HN 0.327 nan 8.150 nan 0.000 0.453 51 Y N 0.598 120.881 120.300 -0.029 0.000 2.130 51 Y HA -0.132 4.419 4.550 0.002 0.000 0.287 51 Y C 2.726 178.673 175.900 0.077 0.000 1.124 51 Y CA 2.338 60.474 58.100 0.061 0.000 1.118 51 Y CB -0.565 37.993 38.460 0.163 0.000 0.994 51 Y HN 0.278 nan 8.280 nan 0.000 0.497 52 T N 1.196 115.891 114.554 0.235 0.000 2.881 52 T HA -0.174 4.178 4.350 0.004 0.000 0.270 52 T C 1.793 176.612 174.700 0.199 0.000 1.068 52 T CA 1.344 63.552 62.100 0.179 0.000 1.131 52 T CB -0.531 68.439 68.868 0.170 0.000 0.871 52 T HN 0.272 nan 8.240 nan 0.000 0.479 53 L N 1.085 122.385 121.223 0.128 0.000 2.056 53 L HA 0.012 4.355 4.340 0.004 0.000 0.207 53 L C 2.329 179.279 176.870 0.134 0.000 1.078 53 L CA 1.568 56.538 54.840 0.216 0.000 0.749 53 L CB -0.581 41.597 42.059 0.197 0.000 0.901 53 L HN 0.052 nan 8.230 nan 0.000 0.433 54 S N -0.129 115.581 115.700 0.016 0.000 2.547 54 S HA 0.085 4.558 4.470 0.004 0.000 0.235 54 S C 1.505 176.036 174.600 -0.115 0.000 0.980 54 S CA 0.765 58.934 58.200 -0.052 0.000 0.941 54 S CB -0.623 62.524 63.200 -0.088 0.000 0.763 54 S HN 0.822 nan 8.310 nan 0.000 0.532 55 G N 0.931 109.674 108.800 -0.095 0.000 2.189 55 G HA2 -0.376 3.586 3.960 0.004 0.000 0.267 55 G HA3 -0.376 3.586 3.960 0.004 0.000 0.267 55 G C 1.011 175.795 174.900 -0.193 0.000 0.975 55 G CA 0.518 45.537 45.100 -0.135 0.000 0.644 55 G HN 0.718 nan 8.290 nan 0.000 0.537 56 A N 0.003 122.606 122.820 -0.361 0.000 1.986 56 A HA 0.015 4.337 4.320 0.004 0.000 0.220 56 A C 1.348 178.650 177.584 -0.470 0.000 1.171 56 A CA 1.763 53.492 52.037 -0.513 0.000 0.640 56 A CB -0.251 18.221 19.000 -0.879 0.000 0.811 56 A HN 0.629 nan 8.150 nan 0.000 0.451 57 D N 0.242 120.384 120.400 -0.431 0.000 2.363 57 D HA 0.081 4.723 4.640 0.004 0.000 0.263 57 D C -1.259 175.082 176.300 0.068 0.000 1.258 57 D CA -1.441 52.599 54.000 0.067 0.000 0.907 57 D CB 0.951 41.911 40.800 0.267 0.000 1.107 57 D HN 0.202 nan 8.370 nan 0.000 0.495 58 P HA -0.147 nan 4.420 nan 0.000 0.223 58 P C -0.196 177.147 177.300 0.072 0.000 1.144 58 P CA 0.864 63.999 63.100 0.059 0.000 0.783 58 P CB 0.097 31.835 31.700 0.062 0.000 0.771 59 E N -0.238 120.022 120.200 0.100 0.000 2.141 59 E HA 0.537 4.889 4.350 0.004 0.000 0.259 59 E C -1.254 175.428 176.600 0.138 0.000 0.883 59 E CA -0.909 55.551 56.400 0.099 0.000 0.744 59 E CB 0.581 30.326 29.700 0.076 0.000 1.150 59 E HN -0.063 nan 8.360 nan 0.000 0.420 60 C N 2.787 122.251 119.300 0.274 0.000 3.284 60 C HA 0.598 5.061 4.460 0.004 0.000 0.338 60 C C -1.309 173.869 174.990 0.314 0.000 1.237 60 C CA -0.897 58.295 59.018 0.291 0.000 1.276 60 C CB 0.827 28.662 27.740 0.158 0.000 1.601 60 C HN 0.777 nan 8.230 nan 0.000 0.494 61 F N 1.707 121.704 119.950 0.079 0.000 2.603 61 F HA 0.748 5.277 4.527 0.003 0.000 0.317 61 F C -1.987 173.883 175.800 0.117 0.000 1.066 61 F CA -1.763 56.289 58.000 0.086 0.000 0.941 61 F CB 1.232 40.283 39.000 0.086 0.000 1.291 61 F HN 0.396 nan 8.300 nan 0.000 0.472 62 P HA 0.458 nan 4.420 nan 0.000 0.284 62 P C -1.373 175.844 177.300 -0.137 0.000 1.253 62 P CA -0.313 62.858 63.100 0.119 0.000 0.800 62 P CB 2.318 34.149 31.700 0.219 0.000 0.961 63 V N 3.410 123.109 119.914 -0.358 0.000 2.925 63 V HA 0.361 4.483 4.120 0.004 0.000 0.311 63 V C -0.888 175.051 176.094 -0.258 0.000 1.104 63 V CA -1.099 61.028 62.300 -0.289 0.000 0.954 63 V CB 2.248 33.851 31.823 -0.367 0.000 1.022 63 V HN 0.300 nan 8.190 nan 0.000 0.427 64 I N 7.045 127.557 120.570 -0.098 0.000 2.269 64 I HA 0.267 4.439 4.170 0.004 0.000 0.293 64 I C 0.623 176.722 176.117 -0.031 0.000 1.106 64 I CA 0.221 61.493 61.300 -0.048 0.000 1.248 64 I CB 0.319 38.335 38.000 0.027 0.000 1.444 64 I HN 0.559 nan 8.210 nan 0.000 0.497 65 L N 4.636 125.726 121.223 -0.222 0.000 2.348 65 L HA 0.484 4.827 4.340 0.004 0.000 0.200 65 L C 0.952 177.439 176.870 -0.638 0.000 1.154 65 L CA -0.106 54.411 54.840 -0.540 0.000 0.856 65 L CB -0.203 41.442 42.059 -0.690 0.000 1.297 65 L HN 0.752 nan 8.230 nan 0.000 0.550 66 G N -0.224 108.054 108.800 -0.869 0.000 3.209 66 G HA2 -0.077 3.885 3.960 0.004 0.000 0.686 66 G HA3 -0.077 3.885 3.960 0.004 0.000 0.686 66 G C -0.364 174.489 174.900 -0.079 0.000 1.065 66 G CA -0.078 44.496 45.100 -0.876 0.000 0.812 66 G HN 1.134 nan 8.290 nan 0.000 0.573 67 H N 0.043 119.069 119.070 -0.074 0.000 3.566 67 H HA 0.297 4.856 4.556 0.004 0.000 0.259 67 H C -0.124 175.214 175.328 0.018 0.000 1.184 67 H CA 0.322 56.349 56.048 -0.036 0.000 1.107 67 H CB 0.854 30.521 29.762 -0.158 0.000 1.726 67 H HN 0.533 nan 8.280 nan 0.000 0.743 68 E N 1.216 121.254 120.200 -0.270 0.000 2.437 68 E HA 0.548 4.900 4.350 0.004 0.000 0.238 68 E C -0.589 175.989 176.600 -0.038 0.000 0.969 68 E CA -0.593 55.733 56.400 -0.123 0.000 0.759 68 E CB 1.930 31.522 29.700 -0.180 0.000 1.283 68 E HN 0.547 nan 8.360 nan 0.000 0.416 69 G N 0.954 109.751 108.800 -0.004 0.000 2.677 69 G HA2 0.689 4.651 3.960 0.004 0.000 0.291 69 G HA3 0.689 4.651 3.960 0.004 0.000 0.291 69 G C -1.615 173.281 174.900 -0.007 0.000 1.435 69 G CA -0.498 44.600 45.100 -0.003 0.000 0.826 69 G HN 0.414 nan 8.290 nan 0.000 0.491 70 A N -0.915 121.892 122.820 -0.021 0.000 2.413 70 A HA 1.042 5.364 4.320 0.004 0.000 0.307 70 A C 0.259 177.822 177.584 -0.035 0.000 1.087 70 A CA 0.046 52.069 52.037 -0.022 0.000 0.750 70 A CB 1.954 20.941 19.000 -0.022 0.000 1.296 70 A HN 2.160 nan 8.150 nan 0.000 0.423 71 G N -0.488 108.293 108.800 -0.032 0.000 2.682 71 G HA2 0.607 4.569 3.960 0.004 0.000 0.303 71 G HA3 0.607 4.569 3.960 0.004 0.000 0.303 71 G C -1.473 173.406 174.900 -0.035 0.000 1.341 71 G CA -0.573 44.498 45.100 -0.049 0.000 0.784 71 G HN 0.730 nan 8.290 nan 0.000 0.497 72 I N 0.466 121.009 120.570 -0.044 0.000 2.569 72 I HA 0.340 4.512 4.170 0.004 0.000 0.296 72 I C -0.275 175.842 176.117 -0.001 0.000 1.028 72 I CA -1.102 60.186 61.300 -0.020 0.000 1.082 72 I CB 2.311 40.298 38.000 -0.022 0.000 1.264 72 I HN 0.127 nan 8.210 nan 0.000 0.429 73 V N 5.178 125.102 119.914 0.017 0.000 2.415 73 V HA 0.020 4.142 4.120 0.004 0.000 0.267 73 V C 1.294 177.425 176.094 0.062 0.000 1.042 73 V CA 0.010 62.333 62.300 0.038 0.000 1.000 73 V CB 0.566 32.407 31.823 0.031 0.000 1.015 73 V HN 0.852 nan 8.190 nan 0.000 0.478 74 E N 3.804 124.068 120.200 0.106 0.000 2.028 74 E HA -0.067 4.285 4.350 0.004 0.000 0.190 74 E C 0.811 177.467 176.600 0.093 0.000 0.984 74 E CA 1.433 57.923 56.400 0.150 0.000 0.800 74 E CB 0.507 30.388 29.700 0.301 0.000 0.758 74 E HN 0.855 nan 8.360 nan 0.000 0.448 75 S N -1.015 114.733 115.700 0.079 0.000 2.565 75 S HA 0.505 4.977 4.470 0.004 0.000 0.269 75 S C -0.721 173.901 174.600 0.037 0.000 1.153 75 S CA -0.494 57.734 58.200 0.047 0.000 0.835 75 S CB 1.754 64.975 63.200 0.035 0.000 1.122 75 S HN 0.160 nan 8.310 nan 0.000 0.462 76 V N -0.178 119.747 119.914 0.019 0.000 2.588 76 V HA 0.955 5.078 4.120 0.004 0.000 0.304 76 V C 0.772 176.860 176.094 -0.010 0.000 1.042 76 V CA -0.040 62.264 62.300 0.008 0.000 0.877 76 V CB 0.772 32.598 31.823 0.005 0.000 0.996 76 V HN 1.390 nan 8.190 nan 0.000 0.425 77 G N 2.594 111.383 108.800 -0.018 0.000 2.527 77 G HA2 0.215 4.177 3.960 0.004 0.000 0.279 77 G HA3 0.215 4.177 3.960 0.004 0.000 0.279 77 G C -0.011 174.837 174.900 -0.087 0.000 1.374 77 G CA -0.464 44.610 45.100 -0.042 0.000 1.053 77 G HN 0.923 nan 8.290 nan 0.000 0.539 78 E N -0.379 119.748 120.200 -0.122 0.000 2.392 78 E HA 0.301 4.653 4.350 0.004 0.000 0.264 78 E C 1.302 177.687 176.600 -0.358 0.000 1.024 78 E CA 1.001 57.296 56.400 -0.175 0.000 0.903 78 E CB 0.626 30.242 29.700 -0.141 0.000 0.963 78 E HN 0.895 nan 8.360 nan 0.000 0.432 79 G N 2.291 110.923 108.800 -0.279 0.000 2.175 79 G HA2 -0.290 3.672 3.960 0.004 0.000 0.265 79 G HA3 -0.290 3.672 3.960 0.004 0.000 0.265 79 G C 0.323 175.092 174.900 -0.218 0.000 0.979 79 G CA 0.392 45.301 45.100 -0.318 0.000 0.663 79 G HN 0.411 nan 8.290 nan 0.000 0.533 80 V N 2.204 122.026 119.914 -0.153 0.000 2.352 80 V HA 0.391 4.513 4.120 0.004 0.000 0.253 80 V C 1.548 177.643 176.094 0.002 0.000 1.083 80 V CA 0.926 63.218 62.300 -0.014 0.000 0.993 80 V CB 0.628 32.444 31.823 -0.011 0.000 1.111 80 V HN 0.603 nan 8.190 nan 0.000 0.490 81 T N 0.522 115.093 114.554 0.028 0.000 3.086 81 T HA 0.082 4.435 4.350 0.004 0.000 0.250 81 T C 1.089 175.801 174.700 0.020 0.000 1.074 81 T CA -0.087 62.025 62.100 0.019 0.000 0.988 81 T CB -0.052 68.830 68.868 0.023 0.000 0.988 81 T HN 0.734 nan 8.240 nan 0.000 0.530 82 K N 0.674 121.088 120.400 0.024 0.000 2.380 82 K HA 0.380 4.703 4.320 0.004 0.000 0.198 82 K C 0.243 176.852 176.600 0.015 0.000 1.070 82 K CA -0.268 56.031 56.287 0.018 0.000 1.040 82 K CB 0.374 32.886 32.500 0.020 0.000 0.903 82 K HN 0.302 nan 8.250 nan 0.000 0.549 83 L N 1.629 122.861 121.223 0.015 0.000 2.342 83 L HA 0.518 4.860 4.340 0.004 0.000 0.271 83 L C -0.718 176.158 176.870 0.011 0.000 1.008 83 L CA -0.977 53.871 54.840 0.013 0.000 0.818 83 L CB 2.045 44.113 42.059 0.015 0.000 1.296 83 L HN 0.009 nan 8.230 nan 0.000 0.427 84 K N 1.142 121.549 120.400 0.012 0.000 2.480 84 K HA 0.791 5.113 4.320 0.004 0.000 0.258 84 K C -1.083 175.527 176.600 0.016 0.000 0.990 84 K CA -0.626 55.668 56.287 0.012 0.000 0.857 84 K CB 2.142 34.648 32.500 0.009 0.000 1.384 84 K HN 0.622 nan 8.250 nan 0.000 0.446 85 A N 0.614 123.445 122.820 0.019 0.000 2.477 85 A HA 0.481 4.803 4.320 0.004 0.000 0.246 85 A C 0.962 178.559 177.584 0.022 0.000 1.078 85 A CA 0.916 52.969 52.037 0.026 0.000 0.770 85 A CB -0.598 18.420 19.000 0.029 0.000 1.011 85 A HN 1.215 nan 8.150 nan 0.000 0.494 86 G N 1.847 110.661 108.800 0.023 0.000 2.179 86 G HA2 -0.150 3.812 3.960 0.004 0.000 0.220 86 G HA3 -0.150 3.812 3.960 0.004 0.000 0.220 86 G C -0.271 174.636 174.900 0.012 0.000 0.990 86 G CA 0.139 45.250 45.100 0.017 0.000 0.646 86 G HN 0.773 nan 8.290 nan 0.000 0.517 87 D N 1.615 122.022 120.400 0.012 0.000 2.264 87 D HA 0.496 5.138 4.640 0.004 0.000 0.250 87 D C 0.508 176.811 176.300 0.005 0.000 1.113 87 D CA 0.335 54.340 54.000 0.008 0.000 0.871 87 D CB 1.256 42.061 40.800 0.009 0.000 1.167 87 D HN 0.065 nan 8.370 nan 0.000 0.447 88 T N 1.405 115.960 114.554 0.002 0.000 2.851 88 T HA 0.433 4.785 4.350 0.004 0.000 0.298 88 T C 0.433 175.133 174.700 -0.000 0.000 0.977 88 T CA -0.427 61.673 62.100 -0.001 0.000 1.126 88 T CB 0.588 69.456 68.868 -0.000 0.000 0.916 88 T HN 0.281 nan 8.240 nan 0.000 0.529 89 V N 1.064 120.976 119.914 -0.003 0.000 3.206 89 V HA 0.750 4.872 4.120 0.004 0.000 0.305 89 V C -1.366 174.726 176.094 -0.004 0.000 1.257 89 V CA -1.297 61.002 62.300 -0.002 0.000 1.057 89 V CB 2.093 33.917 31.823 0.001 0.000 1.075 89 V HN 0.783 nan 8.190 nan 0.000 0.443 90 I N 2.805 123.373 120.570 -0.004 0.000 2.439 90 I HA 0.502 4.674 4.170 0.004 0.000 0.285 90 I C -2.634 173.479 176.117 -0.005 0.000 1.021 90 I CA -1.931 59.367 61.300 -0.003 0.000 1.091 90 I CB 2.704 40.703 38.000 -0.002 0.000 1.242 90 I HN 0.550 nan 8.210 nan 0.000 0.439 91 P HA 0.377 nan 4.420 nan 0.000 0.274 91 P C -1.163 176.131 177.300 -0.011 0.000 1.231 91 P CA -0.208 62.891 63.100 -0.002 0.000 0.790 91 P CB 1.569 33.280 31.700 0.018 0.000 0.951 92 L N 2.194 123.389 121.223 -0.046 0.000 2.409 92 L HA 0.334 4.676 4.340 0.004 0.000 0.262 92 L C 0.997 177.793 176.870 -0.123 0.000 0.992 92 L CA -0.925 53.845 54.840 -0.116 0.000 0.817 92 L CB 2.023 43.950 42.059 -0.221 0.000 1.350 92 L HN 0.393 nan 8.230 nan 0.000 0.411 93 Y N 0.937 121.088 120.300 -0.248 0.000 2.490 93 Y HA 0.423 4.975 4.550 0.003 0.000 0.281 93 Y C 0.182 175.920 175.900 -0.270 0.000 1.174 93 Y CA -0.316 57.633 58.100 -0.251 0.000 1.295 93 Y CB 0.062 38.362 38.460 -0.267 0.000 1.062 93 Y HN 0.161 nan 8.280 nan 0.000 0.522 94 I N 5.134 125.323 120.570 -0.635 0.000 2.537 94 I HA 0.284 4.456 4.170 0.004 0.000 0.276 94 I C -2.800 173.145 176.117 -0.287 0.000 1.063 94 I CA -2.507 58.502 61.300 -0.484 0.000 1.144 94 I CB 1.104 38.739 38.000 -0.610 0.000 1.252 94 I HN -0.033 nan 8.210 nan 0.000 0.480 95 P HA 0.057 nan 4.420 nan 0.000 0.271 95 P C -0.447 176.800 177.300 -0.090 0.000 1.216 95 P CA -0.141 62.883 63.100 -0.126 0.000 0.771 95 P CB 1.130 32.763 31.700 -0.111 0.000 0.864 96 Q N 2.725 122.490 119.800 -0.059 0.000 2.730 96 Q HA 0.165 4.507 4.340 0.004 0.000 0.244 96 Q C 1.317 177.305 176.000 -0.020 0.000 1.176 96 Q CA -0.511 55.278 55.803 -0.024 0.000 1.024 96 Q CB -0.360 28.378 28.738 0.001 0.000 1.215 96 Q HN 0.638 nan 8.270 nan 0.000 0.542 97 C N 0.906 120.189 119.300 -0.029 0.000 2.403 97 C HA 0.024 4.486 4.460 0.004 0.000 0.279 97 C C 1.716 176.697 174.990 -0.015 0.000 1.269 97 C CA 0.970 59.969 59.018 -0.031 0.000 1.774 97 C CB -1.318 26.399 27.740 -0.037 0.000 1.993 97 C HN 1.003 nan 8.230 nan 0.000 0.496 98 G N 1.147 109.949 108.800 0.003 0.000 2.162 98 G HA2 -0.280 3.682 3.960 0.004 0.000 0.260 98 G HA3 -0.280 3.682 3.960 0.004 0.000 0.260 98 G C 0.382 175.288 174.900 0.011 0.000 0.976 98 G CA 0.906 46.012 45.100 0.011 0.000 0.655 98 G HN 1.110 nan 8.290 nan 0.000 0.533 99 E N -1.609 118.598 120.200 0.010 0.000 2.794 99 E HA 0.305 4.657 4.350 0.004 0.000 0.203 99 E C 0.879 177.491 176.600 0.020 0.000 0.953 99 E CA 0.022 56.427 56.400 0.010 0.000 1.284 99 E CB -0.535 29.162 29.700 -0.004 0.000 1.077 99 E HN 0.947 nan 8.360 nan 0.000 0.508 100 C N 0.330 119.655 119.300 0.041 0.000 2.365 100 C HA 0.564 5.026 4.460 0.004 0.000 0.349 100 C C 1.576 176.630 174.990 0.106 0.000 1.191 100 C CA -0.692 58.370 59.018 0.073 0.000 2.114 100 C CB 2.132 29.922 27.740 0.085 0.000 2.367 100 C HN 0.062 nan 8.230 nan 0.000 0.530 101 K N 1.233 121.696 120.400 0.104 0.000 2.081 101 K HA -0.188 4.134 4.320 0.004 0.000 0.222 101 K C 1.164 177.753 176.600 -0.019 0.000 1.055 101 K CA 2.435 58.731 56.287 0.015 0.000 0.954 101 K CB -0.773 31.691 32.500 -0.059 0.000 0.732 101 K HN 0.823 nan 8.250 nan 0.000 0.458 102 F N 0.027 119.971 119.950 -0.011 0.000 2.102 102 F HA -0.220 4.308 4.527 0.001 0.000 0.298 102 F C 2.640 178.437 175.800 -0.006 0.000 1.105 102 F CA 1.066 59.061 58.000 -0.009 0.000 1.239 102 F CB -1.022 37.971 39.000 -0.012 0.000 0.991 102 F HN 0.039 nan 8.300 nan 0.000 0.474 103 C N 0.132 119.549 119.300 0.194 0.000 2.410 103 C HA -0.133 4.329 4.460 0.004 0.000 0.281 103 C C 2.794 177.821 174.990 0.061 0.000 1.318 103 C CA 0.723 59.803 59.018 0.102 0.000 1.776 103 C CB -1.405 26.377 27.740 0.069 0.000 1.942 103 C HN 0.427 nan 8.230 nan 0.000 0.508 104 L N 0.266 121.516 121.223 0.045 0.000 2.270 104 L HA 0.051 4.393 4.340 0.004 0.000 0.210 104 L C 1.066 177.934 176.870 -0.003 0.000 1.104 104 L CA 0.500 55.348 54.840 0.015 0.000 0.804 104 L CB -0.439 41.622 42.059 0.003 0.000 0.937 104 L HN 0.313 nan 8.230 nan 0.000 0.450 105 N N 1.437 120.127 118.700 -0.018 0.000 2.401 105 N HA 0.072 4.814 4.740 0.004 0.000 0.255 105 N C -1.711 173.791 175.510 -0.013 0.000 1.110 105 N CA -1.853 51.172 53.050 -0.042 0.000 0.949 105 N CB 1.276 39.698 38.487 -0.108 0.000 1.110 105 N HN -0.064 nan 8.380 nan 0.000 0.490 106 P HA -0.126 nan 4.420 nan 0.000 0.229 106 P C 0.248 177.545 177.300 -0.005 0.000 1.150 106 P CA 1.031 64.131 63.100 0.000 0.000 0.765 106 P CB 0.374 32.072 31.700 -0.003 0.000 0.783 107 K N -1.179 119.212 120.400 -0.015 0.000 2.379 107 K HA 0.121 4.443 4.320 0.004 0.000 0.194 107 K C 1.055 177.655 176.600 -0.001 0.000 1.031 107 K CA 0.488 56.765 56.287 -0.018 0.000 1.037 107 K CB 0.277 32.760 32.500 -0.029 0.000 0.824 107 K HN 0.112 nan 8.250 nan 0.000 0.516 108 T N 1.164 115.734 114.554 0.027 0.000 2.883 108 T HA 0.208 4.561 4.350 0.004 0.000 0.301 108 T C -0.414 174.351 174.700 0.109 0.000 1.158 108 T CA -0.752 61.394 62.100 0.077 0.000 1.007 108 T CB 1.315 70.269 68.868 0.144 0.000 1.186 108 T HN 0.161 nan 8.240 nan 0.000 0.499 109 N N 2.364 121.134 118.700 0.117 0.000 2.197 109 N HA 0.130 4.872 4.740 0.004 0.000 0.201 109 N C 0.421 175.986 175.510 0.091 0.000 1.148 109 N CA -0.060 53.060 53.050 0.117 0.000 0.883 109 N CB -0.327 38.247 38.487 0.144 0.000 1.012 109 N HN 0.522 nan 8.380 nan 0.000 0.507 110 L N 1.735 123.019 121.223 0.102 0.000 2.449 110 L HA 0.074 4.416 4.340 0.004 0.000 0.266 110 L C 0.334 177.099 176.870 -0.175 0.000 1.321 110 L CA -0.446 54.372 54.840 -0.036 0.000 1.194 110 L CB -0.862 41.161 42.059 -0.060 0.000 1.384 110 L HN 0.226 nan 8.230 nan 0.000 0.438 111 C N 3.368 122.603 119.300 -0.107 0.000 2.629 111 C HA 0.091 4.554 4.460 0.004 0.000 0.410 111 C C 1.644 176.485 174.990 -0.247 0.000 1.339 111 C CA -0.551 58.397 59.018 -0.117 0.000 1.810 111 C CB 0.319 28.028 27.740 -0.052 0.000 2.549 111 C HN 0.714 nan 8.230 nan 0.000 0.589 112 Q N 3.504 123.103 119.800 -0.336 0.000 2.356 112 Q HA -0.007 4.335 4.340 0.004 0.000 0.205 112 Q C 2.052 177.955 176.000 -0.162 0.000 0.901 112 Q CA 0.084 55.696 55.803 -0.317 0.000 0.938 112 Q CB -0.317 28.153 28.738 -0.445 0.000 1.081 112 Q HN 0.800 nan 8.270 nan 0.000 0.517 113 K N 1.749 122.084 120.400 -0.108 0.000 2.117 113 K HA -0.199 4.123 4.320 0.004 0.000 0.215 113 K C 1.599 178.152 176.600 -0.077 0.000 1.053 113 K CA 1.852 58.096 56.287 -0.072 0.000 0.935 113 K CB -0.076 32.389 32.500 -0.059 0.000 0.719 113 K HN 0.454 nan 8.250 nan 0.000 0.460 114 I N -3.511 117.004 120.570 -0.091 0.000 4.102 114 I HA 0.195 4.367 4.170 0.004 0.000 0.325 114 I C 1.504 177.566 176.117 -0.092 0.000 1.471 114 I CA -0.528 60.720 61.300 -0.086 0.000 1.133 114 I CB 0.411 38.357 38.000 -0.089 0.000 1.184 114 I HN -0.160 nan 8.210 nan 0.000 0.451 115 R N 2.044 122.481 120.500 -0.104 0.000 2.117 115 R HA -0.110 4.232 4.340 0.004 0.000 0.243 115 R C 1.869 178.121 176.300 -0.079 0.000 1.143 115 R CA 1.878 57.916 56.100 -0.104 0.000 0.968 115 R CB -0.563 29.661 30.300 -0.128 0.000 0.863 115 R HN 0.460 nan 8.270 nan 0.000 0.444 116 V N 0.459 120.332 119.914 -0.068 0.000 2.214 116 V HA -0.340 3.782 4.120 0.004 0.000 0.247 116 V C 2.595 178.663 176.094 -0.043 0.000 1.051 116 V CA 2.763 65.034 62.300 -0.048 0.000 1.003 116 V CB -1.491 30.308 31.823 -0.039 0.000 0.635 116 V HN 0.536 nan 8.190 nan 0.000 0.447 117 T N -1.264 113.261 114.554 -0.049 0.000 2.684 117 T HA -0.364 3.988 4.350 0.004 0.000 0.267 117 T C 1.883 176.548 174.700 -0.059 0.000 1.036 117 T CA 1.974 64.045 62.100 -0.048 0.000 1.148 117 T CB -0.631 68.201 68.868 -0.059 0.000 0.863 117 T HN 0.506 nan 8.240 nan 0.000 0.436 118 Q N 1.470 121.222 119.800 -0.080 0.000 2.217 118 Q HA -0.102 4.240 4.340 0.004 0.000 0.209 118 Q C 2.473 178.432 176.000 -0.069 0.000 0.988 118 Q CA 1.835 57.583 55.803 -0.092 0.000 0.878 118 Q CB -0.829 27.847 28.738 -0.104 0.000 0.909 118 Q HN 0.724 nan 8.270 nan 0.000 0.424 119 G N 0.356 109.124 108.800 -0.053 0.000 2.421 119 G HA2 -0.188 3.774 3.960 0.004 0.000 0.217 119 G HA3 -0.188 3.774 3.960 0.004 0.000 0.217 119 G C 1.442 176.339 174.900 -0.004 0.000 1.143 119 G CA 0.306 45.386 45.100 -0.034 0.000 0.784 119 G HN 0.148 nan 8.290 nan 0.000 0.541 120 K N -0.086 120.314 120.400 -0.001 0.000 2.228 120 K HA 0.061 4.383 4.320 0.004 0.000 0.202 120 K C 1.653 178.278 176.600 0.041 0.000 1.051 120 K CA 0.815 57.116 56.287 0.023 0.000 0.960 120 K CB 0.043 32.554 32.500 0.018 0.000 0.743 120 K HN 0.383 nan 8.250 nan 0.000 0.458 121 G N 0.355 109.174 108.800 0.031 0.000 2.175 121 G HA2 -0.162 3.800 3.960 0.004 0.000 0.182 121 G HA3 -0.162 3.800 3.960 0.004 0.000 0.182 121 G C 0.106 175.059 174.900 0.088 0.000 1.003 121 G CA -0.161 44.982 45.100 0.072 0.000 0.666 121 G HN 0.122 nan 8.290 nan 0.000 0.506 122 L N -0.183 121.049 121.223 0.014 0.000 2.687 122 L HA 0.810 5.152 4.340 0.004 0.000 0.252 122 L C 1.082 177.851 176.870 -0.169 0.000 1.115 122 L CA -1.300 53.529 54.840 -0.018 0.000 0.893 122 L CB 0.543 42.598 42.059 -0.006 0.000 1.670 122 L HN 0.033 nan 8.230 nan 0.000 0.531 123 M N 0.008 119.510 119.600 -0.164 0.000 2.849 123 M HA 0.346 4.828 4.480 0.004 0.000 0.299 123 M C -2.240 173.993 176.300 -0.112 0.000 1.223 123 M CA -1.941 53.236 55.300 -0.205 0.000 0.856 123 M CB 0.880 33.371 32.600 -0.183 0.000 1.680 123 M HN 0.074 nan 8.290 nan 0.000 0.506 124 P HA 0.120 nan 4.420 nan 0.000 0.228 124 P C -0.575 176.702 177.300 -0.039 0.000 1.748 124 P CA 0.856 63.918 63.100 -0.063 0.000 0.909 124 P CB -0.106 31.558 31.700 -0.060 0.000 1.882 125 D N -0.831 119.547 120.400 -0.036 0.000 2.153 125 D HA 0.124 4.766 4.640 0.004 0.000 0.388 125 D C 1.211 177.505 176.300 -0.011 0.000 1.014 125 D CA 0.849 54.838 54.000 -0.017 0.000 0.906 125 D CB -0.035 40.756 40.800 -0.015 0.000 1.552 125 D HN 0.049 nan 8.370 nan 0.000 0.522 126 G N 0.619 109.409 108.800 -0.016 0.000 2.171 126 G HA2 -0.168 3.794 3.960 0.004 0.000 0.238 126 G HA3 -0.168 3.794 3.960 0.004 0.000 0.238 126 G C 0.188 175.094 174.900 0.010 0.000 1.039 126 G CA 0.586 45.684 45.100 -0.003 0.000 0.759 126 G HN 0.396 nan 8.290 nan 0.000 0.501 127 T N -0.524 114.035 114.554 0.008 0.000 2.916 127 T HA 0.676 5.029 4.350 0.004 0.000 0.305 127 T C -0.230 174.497 174.700 0.045 0.000 1.119 127 T CA 0.352 62.468 62.100 0.027 0.000 1.008 127 T CB 2.038 70.919 68.868 0.022 0.000 1.129 127 T HN 0.770 nan 8.240 nan 0.000 0.480 128 S N 1.213 116.958 115.700 0.075 0.000 2.681 128 S HA 0.716 5.188 4.470 0.004 0.000 0.299 128 S C -0.486 174.164 174.600 0.084 0.000 1.113 128 S CA -0.846 57.425 58.200 0.119 0.000 1.013 128 S CB 0.631 63.898 63.200 0.111 0.000 1.076 128 S HN 0.769 nan 8.310 nan 0.000 0.534 129 R N 2.079 122.609 120.500 0.050 0.000 2.638 129 R HA 0.427 4.769 4.340 0.004 0.000 0.261 129 R C -1.810 174.563 176.300 0.121 0.000 1.515 129 R CA -0.507 55.627 56.100 0.058 0.000 1.623 129 R CB -0.133 30.197 30.300 0.050 0.000 1.347 129 R HN 0.362 nan 8.270 nan 0.000 0.705 130 F N 1.648 121.568 119.950 -0.050 0.000 3.051 130 F HA 0.274 4.803 4.527 0.003 0.000 0.363 130 F C -0.397 175.383 175.800 -0.033 0.000 1.257 130 F CA -0.822 57.125 58.000 -0.088 0.000 1.126 130 F CB 2.059 40.922 39.000 -0.227 0.000 1.476 130 F HN 0.282 nan 8.300 nan 0.000 0.576 131 T N -0.786 113.860 114.554 0.154 0.000 2.888 131 T HA 0.664 5.016 4.350 0.004 0.000 0.284 131 T C -0.816 173.933 174.700 0.081 0.000 1.017 131 T CA -0.814 61.353 62.100 0.112 0.000 1.022 131 T CB 2.090 71.018 68.868 0.100 0.000 1.013 131 T HN 0.597 nan 8.240 nan 0.000 0.465 132 C N 5.698 125.079 119.300 0.135 0.000 2.522 132 C HA 0.565 5.027 4.460 0.004 0.000 0.344 132 C C 0.104 175.216 174.990 0.203 0.000 1.104 132 C CA -0.718 58.408 59.018 0.181 0.000 1.317 132 C CB -0.354 27.558 27.740 0.286 0.000 1.896 132 C HN 1.208 nan 8.230 nan 0.000 0.443 133 K N 4.195 124.669 120.400 0.124 0.000 3.490 133 K HA -0.210 4.112 4.320 0.004 0.000 0.273 133 K C 0.849 177.488 176.600 0.064 0.000 0.916 133 K CA 1.552 57.884 56.287 0.076 0.000 0.718 133 K CB -2.214 30.314 32.500 0.047 0.000 1.477 133 K HN 2.227 nan 8.250 nan 0.000 0.452 134 G N 0.477 109.319 108.800 0.071 0.000 2.498 134 G HA2 -0.440 3.522 3.960 0.004 0.000 0.229 134 G HA3 -0.440 3.522 3.960 0.004 0.000 0.229 134 G C 0.024 174.974 174.900 0.082 0.000 1.156 134 G CA 0.674 45.811 45.100 0.062 0.000 0.680 134 G HN 0.847 nan 8.290 nan 0.000 0.512 135 K N 2.087 122.552 120.400 0.109 0.000 2.349 135 K HA 0.485 4.807 4.320 0.004 0.000 0.288 135 K C 0.208 176.911 176.600 0.170 0.000 1.058 135 K CA 0.301 56.672 56.287 0.140 0.000 0.953 135 K CB 0.559 33.158 32.500 0.165 0.000 0.997 135 K HN 0.452 nan 8.250 nan 0.000 0.477 136 T N 2.856 117.492 114.554 0.137 0.000 2.754 136 T HA 0.144 4.496 4.350 0.004 0.000 0.282 136 T C 0.706 175.491 174.700 0.141 0.000 0.923 136 T CA -0.805 61.373 62.100 0.130 0.000 1.164 136 T CB -0.236 68.694 68.868 0.104 0.000 0.873 136 T HN 0.397 nan 8.240 nan 0.000 0.537 137 I N 3.068 123.720 120.570 0.137 0.000 2.764 137 I HA 0.328 4.500 4.170 0.004 0.000 0.294 137 I C 0.800 176.977 176.117 0.100 0.000 1.045 137 I CA -1.059 60.297 61.300 0.095 0.000 1.340 137 I CB 0.368 38.369 38.000 0.002 0.000 1.436 137 I HN 0.630 nan 8.210 nan 0.000 0.567 138 L N 3.600 124.862 121.223 0.066 0.000 2.358 138 L HA 0.398 4.740 4.340 0.004 0.000 0.268 138 L C 0.497 177.420 176.870 0.088 0.000 1.032 138 L CA -0.734 54.152 54.840 0.076 0.000 0.805 138 L CB 0.925 43.026 42.059 0.070 0.000 1.253 138 L HN 0.472 nan 8.230 nan 0.000 0.452 139 H N -0.138 118.967 119.070 0.058 0.000 2.495 139 H HA 0.231 4.789 4.556 0.003 0.000 0.350 139 H C -1.455 173.941 175.328 0.112 0.000 1.202 139 H CA -0.225 55.859 56.048 0.060 0.000 1.322 139 H CB 1.928 31.642 29.762 -0.080 0.000 1.544 139 H HN 0.390 nan 8.280 nan 0.000 0.565 140 Y N 0.739 121.098 120.300 0.099 0.000 2.338 140 Y HA 0.164 4.716 4.550 0.003 0.000 0.333 140 Y C 0.206 176.101 175.900 -0.008 0.000 0.968 140 Y CA -0.962 57.136 58.100 -0.003 0.000 1.123 140 Y CB 0.695 39.115 38.460 -0.066 0.000 1.165 140 Y HN 0.782 nan 8.280 nan 0.000 0.452 141 M N 5.089 124.392 119.600 -0.494 0.000 2.503 141 M HA -0.286 4.196 4.480 0.004 0.000 0.199 141 M C 1.149 177.348 176.300 -0.167 0.000 0.466 141 M CA 1.467 56.501 55.300 -0.443 0.000 0.510 141 M CB -1.643 30.523 32.600 -0.724 0.000 1.858 141 M HN 1.222 nan 8.290 nan 0.000 0.799 142 G N -0.858 107.874 108.800 -0.112 0.000 2.180 142 G HA2 -0.400 3.562 3.960 0.004 0.000 0.263 142 G HA3 -0.400 3.562 3.960 0.004 0.000 0.263 142 G C 0.559 175.431 174.900 -0.047 0.000 0.989 142 G CA 1.835 46.871 45.100 -0.106 0.000 0.692 142 G HN 0.840 nan 8.290 nan 0.000 0.526 143 T N -4.492 110.074 114.554 0.021 0.000 3.182 143 T HA 0.419 4.771 4.350 0.004 0.000 0.244 143 T C 1.298 176.090 174.700 0.155 0.000 0.981 143 T CA 1.138 63.282 62.100 0.073 0.000 1.182 143 T CB 0.045 68.961 68.868 0.080 0.000 1.043 143 T HN 1.318 nan 8.240 nan 0.000 0.424 144 S N 2.030 117.847 115.700 0.196 0.000 3.572 144 S HA -0.143 4.329 4.470 0.004 0.000 0.394 144 S C 0.888 175.623 174.600 0.225 0.000 0.923 144 S CA 0.729 59.086 58.200 0.263 0.000 1.291 144 S CB -2.158 61.319 63.200 0.463 0.000 0.914 144 S HN 1.061 nan 8.310 nan 0.000 0.545 145 T N -2.770 111.861 114.554 0.128 0.000 3.129 145 T HA 0.211 4.563 4.350 0.004 0.000 0.251 145 T C 0.742 175.589 174.700 0.244 0.000 1.117 145 T CA -0.023 62.159 62.100 0.136 0.000 1.034 145 T CB -0.246 68.674 68.868 0.088 0.000 0.968 145 T HN 0.367 nan 8.240 nan 0.000 0.526 146 F N 2.438 122.390 119.950 0.003 0.000 2.769 146 F HA 0.483 5.013 4.527 0.004 0.000 0.304 146 F C 1.326 177.090 175.800 -0.060 0.000 1.158 146 F CA -1.451 56.523 58.000 -0.043 0.000 1.398 146 F CB -0.876 38.137 39.000 0.023 0.000 1.094 146 F HN 0.257 nan 8.300 nan 0.000 0.553 147 S N -0.724 115.027 115.700 0.085 0.000 2.747 147 S HA 0.324 4.796 4.470 0.004 0.000 0.300 147 S C 1.152 175.701 174.600 -0.085 0.000 1.121 147 S CA -0.425 57.776 58.200 0.002 0.000 0.995 147 S CB 1.446 64.626 63.200 -0.033 0.000 1.113 147 S HN 0.276 nan 8.310 nan 0.000 0.547 148 E N -0.335 119.849 120.200 -0.027 0.000 2.307 148 E HA 0.101 4.453 4.350 0.004 0.000 0.195 148 E C -0.838 175.657 176.600 -0.175 0.000 0.975 148 E CA 0.501 56.835 56.400 -0.109 0.000 0.878 148 E CB 0.393 30.110 29.700 0.028 0.000 0.845 148 E HN 0.620 nan 8.360 nan 0.000 0.488 149 Y N 0.315 120.636 120.300 0.035 0.000 2.541 149 Y HA 0.181 4.733 4.550 0.003 0.000 0.350 149 Y C 0.038 176.050 175.900 0.188 0.000 1.075 149 Y CA -0.481 57.669 58.100 0.084 0.000 1.302 149 Y CB 1.714 40.219 38.460 0.075 0.000 1.094 149 Y HN -0.203 nan 8.280 nan 0.000 0.579 150 T N 1.227 115.972 114.554 0.319 0.000 2.862 150 T HA 0.736 5.088 4.350 0.004 0.000 0.276 150 T C -0.833 174.028 174.700 0.269 0.000 0.974 150 T CA -0.388 61.971 62.100 0.432 0.000 0.966 150 T CB 0.788 69.873 68.868 0.361 0.000 1.072 150 T HN 0.180 nan 8.240 nan 0.000 0.538 151 V N 3.340 123.353 119.914 0.165 0.000 2.482 151 V HA 0.529 4.651 4.120 0.004 0.000 0.295 151 V C 0.062 176.159 176.094 0.005 0.000 1.026 151 V CA -0.795 61.550 62.300 0.074 0.000 0.856 151 V CB 1.143 32.990 31.823 0.039 0.000 1.001 151 V HN 0.855 nan 8.190 nan 0.000 0.424 152 V N 2.282 122.193 119.914 -0.006 0.000 2.975 152 V HA 1.019 5.141 4.120 0.004 0.000 0.318 152 V C 0.506 176.561 176.094 -0.065 0.000 1.077 152 V CA -0.682 61.586 62.300 -0.053 0.000 1.000 152 V CB 1.788 33.600 31.823 -0.019 0.000 1.066 152 V HN 1.024 nan 8.190 nan 0.000 0.452 153 A N 1.071 123.838 122.820 -0.089 0.000 2.386 153 A HA 0.326 4.649 4.320 0.004 0.000 0.248 153 A C 1.125 178.691 177.584 -0.030 0.000 1.082 153 A CA 0.512 52.508 52.037 -0.068 0.000 0.789 153 A CB 0.054 19.000 19.000 -0.090 0.000 1.025 153 A HN 1.142 nan 8.150 nan 0.000 0.490 154 D N 0.458 120.859 120.400 0.001 0.000 2.170 154 D HA -0.225 4.417 4.640 0.004 0.000 0.193 154 D C 1.342 177.644 176.300 0.004 0.000 1.004 154 D CA 2.319 56.338 54.000 0.033 0.000 0.860 154 D CB -0.101 40.754 40.800 0.093 0.000 0.931 154 D HN 0.586 nan 8.370 nan 0.000 0.448 155 I N -3.038 117.517 120.570 -0.025 0.000 3.956 155 I HA 0.218 4.390 4.170 0.004 0.000 0.333 155 I C 0.654 176.741 176.117 -0.049 0.000 1.302 155 I CA 0.060 61.339 61.300 -0.036 0.000 1.122 155 I CB 0.250 38.220 38.000 -0.049 0.000 1.013 155 I HN -0.201 nan 8.210 nan 0.000 0.405 156 S N 1.311 116.979 115.700 -0.054 0.000 2.552 156 S HA 0.339 4.811 4.470 0.004 0.000 0.246 156 S C -0.004 174.564 174.600 -0.052 0.000 1.019 156 S CA -0.203 57.955 58.200 -0.070 0.000 1.045 156 S CB 0.216 63.368 63.200 -0.081 0.000 0.784 156 S HN 0.370 nan 8.310 nan 0.000 0.453 157 V N 0.999 120.892 119.914 -0.035 0.000 2.760 157 V HA 0.882 5.004 4.120 0.004 0.000 0.309 157 V C -1.533 174.552 176.094 -0.015 0.000 1.077 157 V CA -0.729 61.558 62.300 -0.021 0.000 0.910 157 V CB 1.816 33.635 31.823 -0.007 0.000 1.008 157 V HN 0.208 nan 8.190 nan 0.000 0.424 158 A N 5.721 128.534 122.820 -0.012 0.000 2.330 158 A HA 0.680 5.002 4.320 0.004 0.000 0.313 158 A C -0.475 177.107 177.584 -0.004 0.000 1.124 158 A CA -0.759 51.274 52.037 -0.007 0.000 0.774 158 A CB 1.217 20.212 19.000 -0.007 0.000 1.198 158 A HN 0.922 nan 8.150 nan 0.000 0.465 159 K N 2.909 123.308 120.400 -0.001 0.000 2.368 159 K HA 0.479 4.801 4.320 0.004 0.000 0.282 159 K C -0.529 176.069 176.600 -0.002 0.000 1.035 159 K CA -0.018 56.269 56.287 0.000 0.000 0.973 159 K CB 0.194 32.696 32.500 0.002 0.000 0.957 159 K HN 0.740 nan 8.250 nan 0.000 0.474 160 I N -0.160 120.410 120.570 -0.001 0.000 2.934 160 I HA 0.324 4.496 4.170 0.004 0.000 0.306 160 I C -0.671 175.447 176.117 0.002 0.000 1.110 160 I CA -1.235 60.064 61.300 -0.001 0.000 1.019 160 I CB 1.705 39.706 38.000 0.001 0.000 1.227 160 I HN 0.510 nan 8.210 nan 0.000 0.434 161 D N 5.243 125.644 120.400 0.001 0.000 2.662 161 D HA 0.018 4.660 4.640 0.004 0.000 0.233 161 D C -1.684 174.619 176.300 0.004 0.000 1.129 161 D CA -0.748 53.252 54.000 -0.000 0.000 0.851 161 D CB 1.034 41.831 40.800 -0.004 0.000 1.152 161 D HN 0.366 nan 8.370 nan 0.000 0.507 162 P HA -0.110 nan 4.420 nan 0.000 0.218 162 P C 1.123 178.425 177.300 0.003 0.000 1.148 162 P CA 0.947 64.048 63.100 0.002 0.000 0.822 162 P CB 0.144 31.844 31.700 -0.000 0.000 0.784 163 L N -2.049 119.174 121.223 -0.000 0.000 2.599 163 L HA 0.140 4.482 4.340 0.004 0.000 0.230 163 L C 1.028 177.905 176.870 0.011 0.000 1.141 163 L CA -0.510 54.330 54.840 -0.001 0.000 0.877 163 L CB -0.669 41.382 42.059 -0.013 0.000 1.009 163 L HN -0.126 nan 8.230 nan 0.000 0.447 164 A N 1.122 123.957 122.820 0.025 0.000 2.491 164 A HA 0.281 4.603 4.320 0.004 0.000 0.261 164 A C -2.089 175.542 177.584 0.078 0.000 1.101 164 A CA -0.988 51.090 52.037 0.070 0.000 0.772 164 A CB -0.532 18.518 19.000 0.082 0.000 1.043 164 A HN -0.018 nan 8.150 nan 0.000 0.501 165 P HA 0.019 nan 4.420 nan 0.000 0.254 165 P C 0.815 178.148 177.300 0.055 0.000 1.186 165 P CA 0.179 63.333 63.100 0.089 0.000 0.868 165 P CB 0.168 31.952 31.700 0.140 0.000 0.856 166 L N 2.416 123.654 121.223 0.025 0.000 2.081 166 L HA -0.234 4.109 4.340 0.004 0.000 0.212 166 L C 1.950 178.813 176.870 -0.011 0.000 1.080 166 L CA 1.746 56.587 54.840 0.001 0.000 0.754 166 L CB -0.614 41.438 42.059 -0.012 0.000 0.893 166 L HN 0.405 nan 8.230 nan 0.000 0.433 167 D N -1.060 119.337 120.400 -0.004 0.000 2.347 167 D HA -0.123 4.519 4.640 0.004 0.000 0.215 167 D C 1.678 177.970 176.300 -0.014 0.000 0.976 167 D CA 0.682 54.676 54.000 -0.010 0.000 0.884 167 D CB 0.054 40.853 40.800 -0.002 0.000 0.915 167 D HN 0.281 nan 8.370 nan 0.000 0.526 168 K N 0.439 120.826 120.400 -0.021 0.000 2.216 168 K HA 0.118 4.440 4.320 0.004 0.000 0.207 168 K C 2.294 178.802 176.600 -0.154 0.000 1.041 168 K CA 0.147 56.391 56.287 -0.071 0.000 0.966 168 K CB -0.674 31.791 32.500 -0.058 0.000 0.955 168 K HN 0.001 nan 8.250 nan 0.000 0.468 169 V N 3.135 122.960 119.914 -0.148 0.000 2.546 169 V HA -0.293 3.829 4.120 0.004 0.000 0.254 169 V C 2.635 178.663 176.094 -0.111 0.000 1.076 169 V CA 2.016 64.216 62.300 -0.166 0.000 1.087 169 V CB -1.093 30.703 31.823 -0.044 0.000 0.674 169 V HN 0.440 nan 8.190 nan 0.000 0.470 170 C N -1.000 118.258 119.300 -0.070 0.000 2.409 170 C HA -0.121 4.341 4.460 0.004 0.000 0.288 170 C C 2.335 177.298 174.990 -0.045 0.000 1.395 170 C CA 0.277 59.269 59.018 -0.043 0.000 1.792 170 C CB -1.823 25.900 27.740 -0.030 0.000 1.847 170 C HN 0.545 nan 8.230 nan 0.000 0.534 171 L N 0.442 121.616 121.223 -0.083 0.000 2.275 171 L HA 0.007 4.349 4.340 0.004 0.000 0.215 171 L C 2.317 179.138 176.870 -0.083 0.000 1.119 171 L CA 0.928 55.716 54.840 -0.088 0.000 0.790 171 L CB -0.495 41.479 42.059 -0.141 0.000 0.919 171 L HN 0.368 nan 8.230 nan 0.000 0.443 172 L N 0.158 121.321 121.223 -0.100 0.000 2.737 172 L HA -0.006 4.337 4.340 0.004 0.000 0.246 172 L C 1.719 178.645 176.870 0.094 0.000 1.153 172 L CA 0.268 55.069 54.840 -0.064 0.000 0.920 172 L CB -0.738 41.252 42.059 -0.116 0.000 1.090 172 L HN 0.239 nan 8.230 nan 0.000 0.430 173 G N -2.247 106.638 108.800 0.141 0.000 3.192 173 G HA2 0.145 4.107 3.960 0.004 0.000 0.239 173 G HA3 0.145 4.107 3.960 0.004 0.000 0.239 173 G C 0.293 175.444 174.900 0.418 0.000 1.084 173 G CA 0.380 45.623 45.100 0.238 0.000 0.784 173 G HN 0.416 nan 8.290 nan 0.000 0.540 174 C N -1.933 117.611 119.300 0.406 0.000 3.899 174 C HA 0.598 5.060 4.460 0.004 0.000 0.131 174 C C 2.723 177.900 174.990 0.310 0.000 3.321 174 C CA 1.472 60.767 59.018 0.461 0.000 1.339 174 C CB 0.071 28.026 27.740 0.358 0.000 3.123 174 C HN 0.399 nan 8.230 nan 0.000 0.470 175 G N 1.729 110.639 108.800 0.184 0.000 2.732 175 G HA2 -0.302 3.660 3.960 0.004 0.000 0.222 175 G HA3 -0.302 3.660 3.960 0.004 0.000 0.222 175 G C 1.312 176.219 174.900 0.012 0.000 1.203 175 G CA 2.027 47.186 45.100 0.098 0.000 0.780 175 G HN 0.764 nan 8.290 nan 0.000 0.621 176 I N 0.541 121.019 120.570 -0.153 0.000 2.163 176 I HA -0.193 3.979 4.170 0.004 0.000 0.243 176 I C 3.126 179.217 176.117 -0.045 0.000 1.085 176 I CA 1.507 62.640 61.300 -0.279 0.000 1.347 176 I CB -0.269 37.380 38.000 -0.585 0.000 1.044 176 I HN 0.165 nan 8.210 nan 0.000 0.408 177 S N 0.096 115.789 115.700 -0.012 0.000 2.370 177 S HA -0.189 4.283 4.470 0.004 0.000 0.226 177 S C 2.020 176.703 174.600 0.139 0.000 1.033 177 S CA 2.038 60.239 58.200 0.001 0.000 1.011 177 S CB -0.462 62.591 63.200 -0.246 0.000 0.852 177 S HN 0.494 nan 8.310 nan 0.000 0.457 178 T N 1.498 116.097 114.554 0.076 0.000 2.708 178 T HA -0.031 4.321 4.350 0.004 0.000 0.266 178 T C 2.077 176.824 174.700 0.078 0.000 1.037 178 T CA 1.328 63.477 62.100 0.082 0.000 1.146 178 T CB -0.955 68.024 68.868 0.184 0.000 0.865 178 T HN 0.525 nan 8.240 nan 0.000 0.435 179 G N 0.333 109.192 108.800 0.098 0.000 2.484 179 G HA2 -0.253 3.709 3.960 0.004 0.000 0.215 179 G HA3 -0.253 3.709 3.960 0.004 0.000 0.215 179 G C 1.391 176.331 174.900 0.066 0.000 1.219 179 G CA 0.897 46.037 45.100 0.067 0.000 0.791 179 G HN 0.507 nan 8.290 nan 0.000 0.550 180 Y N 2.071 122.387 120.300 0.026 0.000 2.151 180 Y HA -0.130 4.422 4.550 0.004 0.000 0.284 180 Y C 2.699 178.640 175.900 0.068 0.000 1.166 180 Y CA 1.831 59.972 58.100 0.068 0.000 1.163 180 Y CB -0.607 37.935 38.460 0.136 0.000 0.974 180 Y HN 0.113 nan 8.280 nan 0.000 0.511 181 G N -0.802 108.063 108.800 0.108 0.000 2.534 181 G HA2 -0.048 3.915 3.960 0.004 0.000 0.217 181 G HA3 -0.048 3.915 3.960 0.004 0.000 0.217 181 G C 1.687 176.321 174.900 -0.442 0.000 1.128 181 G CA 0.619 45.461 45.100 -0.430 0.000 0.784 181 G HN 0.632 nan 8.290 nan 0.000 0.542 182 A N 1.061 123.764 122.820 -0.196 0.000 1.898 182 A HA 0.432 4.754 4.320 0.004 0.000 0.214 182 A C 2.748 180.354 177.584 0.037 0.000 1.183 182 A CA 1.846 53.851 52.037 -0.055 0.000 0.622 182 A CB -0.612 18.425 19.000 0.060 0.000 0.824 182 A HN 0.567 nan 8.150 nan 0.000 0.444 183 A N -0.675 122.055 122.820 -0.150 0.000 1.897 183 A HA 0.083 4.405 4.320 0.004 0.000 0.215 183 A C 2.197 179.691 177.584 -0.150 0.000 1.181 183 A CA 1.745 53.715 52.037 -0.111 0.000 0.620 183 A CB -0.744 18.042 19.000 -0.357 0.000 0.821 183 A HN 0.340 nan 8.150 nan 0.000 0.443 184 V N 0.279 120.004 119.914 -0.315 0.000 2.446 184 V HA -0.131 3.991 4.120 0.004 0.000 0.244 184 V C 2.143 178.019 176.094 -0.365 0.000 1.039 184 V CA 2.103 64.187 62.300 -0.360 0.000 1.045 184 V CB -0.799 30.710 31.823 -0.523 0.000 0.681 184 V HN 0.529 nan 8.190 nan 0.000 0.459 185 N N -0.450 117.948 118.700 -0.504 0.000 2.322 185 N HA -0.038 4.704 4.740 0.004 0.000 0.186 185 N C 1.909 177.255 175.510 -0.272 0.000 1.037 185 N CA 1.594 54.365 53.050 -0.465 0.000 0.869 185 N CB -0.628 37.407 38.487 -0.753 0.000 1.036 185 N HN 0.305 nan 8.380 nan 0.000 0.439 186 T N 0.893 115.308 114.554 -0.231 0.000 2.612 186 T HA -0.021 4.331 4.350 0.004 0.000 0.259 186 T C 1.931 176.596 174.700 -0.058 0.000 1.065 186 T CA 1.631 63.664 62.100 -0.111 0.000 1.167 186 T CB -0.671 68.162 68.868 -0.059 0.000 0.863 186 T HN 0.278 nan 8.240 nan 0.000 0.407 187 A N 0.866 123.671 122.820 -0.025 0.000 1.865 187 A HA -0.044 4.278 4.320 0.004 0.000 0.217 187 A C 1.051 178.550 177.584 -0.142 0.000 1.191 187 A CA 1.645 53.640 52.037 -0.071 0.000 0.623 187 A CB -0.494 18.430 19.000 -0.127 0.000 0.826 187 A HN 0.619 nan 8.150 nan 0.000 0.444 188 K N -1.081 119.211 120.400 -0.181 0.000 3.335 188 K HA -0.090 4.232 4.320 0.004 0.000 0.271 188 K C -0.619 175.848 176.600 -0.222 0.000 1.105 188 K CA 0.181 56.371 56.287 -0.161 0.000 0.799 188 K CB -1.874 30.578 32.500 -0.081 0.000 1.309 188 K HN 0.471 nan 8.250 nan 0.000 0.469 189 L N 1.054 122.058 121.223 -0.365 0.000 2.503 189 L HA -0.048 4.294 4.340 0.004 0.000 0.287 189 L C 0.820 177.629 176.870 -0.102 0.000 1.252 189 L CA 1.053 55.654 54.840 -0.397 0.000 0.835 189 L CB 0.142 42.050 42.059 -0.252 0.000 1.099 189 L HN 0.262 nan 8.230 nan 0.000 0.516 190 E N 1.265 121.477 120.200 0.019 0.000 2.212 190 E HA 0.389 4.741 4.350 0.004 0.000 0.268 190 E C -2.358 174.264 176.600 0.038 0.000 0.902 190 E CA -1.813 54.609 56.400 0.037 0.000 0.779 190 E CB 1.291 31.027 29.700 0.061 0.000 1.172 190 E HN 0.298 nan 8.360 nan 0.000 0.409 191 P HA 0.102 nan 4.420 nan 0.000 0.265 191 P C 0.592 177.907 177.300 0.026 0.000 1.193 191 P CA 0.924 64.037 63.100 0.022 0.000 0.765 191 P CB 0.702 32.409 31.700 0.012 0.000 0.823 192 G N 1.338 110.159 108.800 0.036 0.000 2.339 192 G HA2 -0.221 3.741 3.960 0.004 0.000 0.209 192 G HA3 -0.221 3.741 3.960 0.004 0.000 0.209 192 G C 0.468 175.402 174.900 0.058 0.000 1.015 192 G CA -0.070 45.048 45.100 0.030 0.000 0.635 192 G HN 0.582 nan 8.290 nan 0.000 0.499 193 S N -0.163 115.598 115.700 0.102 0.000 2.542 193 S HA 0.321 4.793 4.470 0.004 0.000 0.287 193 S C 0.424 175.123 174.600 0.165 0.000 1.315 193 S CA 0.690 58.998 58.200 0.180 0.000 1.037 193 S CB 1.482 64.875 63.200 0.322 0.000 0.822 193 S HN 1.078 nan 8.310 nan 0.000 0.513 194 V N 2.830 122.856 119.914 0.186 0.000 2.326 194 V HA 0.290 4.412 4.120 0.004 0.000 0.281 194 V C 0.138 176.357 176.094 0.208 0.000 1.015 194 V CA -0.759 61.637 62.300 0.159 0.000 0.823 194 V CB 0.478 32.379 31.823 0.130 0.000 1.009 194 V HN 1.008 nan 8.190 nan 0.000 0.436 195 C N 3.439 122.872 119.300 0.222 0.000 2.345 195 C HA 0.953 5.415 4.460 0.004 0.000 0.370 195 C C 0.636 175.756 174.990 0.216 0.000 1.209 195 C CA -0.459 58.732 59.018 0.290 0.000 2.133 195 C CB 1.409 29.390 27.740 0.401 0.000 2.293 195 C HN 0.976 nan 8.230 nan 0.000 0.544 196 A N 1.025 124.008 122.820 0.272 0.000 2.446 196 A HA 0.651 4.973 4.320 0.004 0.000 0.282 196 A C -1.121 176.629 177.584 0.276 0.000 1.102 196 A CA -0.227 51.912 52.037 0.170 0.000 0.737 196 A CB 0.617 19.723 19.000 0.176 0.000 1.212 196 A HN 0.720 nan 8.150 nan 0.000 0.434 197 V N 1.928 121.916 119.914 0.123 0.000 2.370 197 V HA 0.453 4.575 4.120 0.004 0.000 0.279 197 V C -0.783 175.330 176.094 0.033 0.000 1.029 197 V CA -0.290 62.126 62.300 0.193 0.000 0.870 197 V CB 0.487 32.365 31.823 0.092 0.000 0.984 197 V HN 0.660 nan 8.190 nan 0.000 0.451 198 F N 3.376 123.410 119.950 0.139 0.000 2.335 198 F HA 0.715 5.245 4.527 0.005 0.000 0.365 198 F C 0.920 176.782 175.800 0.102 0.000 1.122 198 F CA -0.054 58.012 58.000 0.109 0.000 1.151 198 F CB 1.181 40.248 39.000 0.111 0.000 1.282 198 F HN 0.837 nan 8.300 nan 0.000 0.513 199 G N 3.798 112.695 108.800 0.162 0.000 3.400 199 G HA2 -0.084 3.878 3.960 0.004 0.000 0.679 199 G HA3 -0.084 3.878 3.960 0.004 0.000 0.679 199 G C -0.723 174.228 174.900 0.085 0.000 1.239 199 G CA -1.119 44.065 45.100 0.140 0.000 1.049 199 G HN 0.600 nan 8.290 nan 0.000 0.539 200 L N 2.622 123.891 121.223 0.077 0.000 2.984 200 L HA 0.414 4.756 4.340 0.004 0.000 0.246 200 L C 1.682 178.557 176.870 0.008 0.000 1.268 200 L CA 0.261 55.120 54.840 0.033 0.000 1.054 200 L CB 0.016 42.116 42.059 0.069 0.000 1.393 200 L HN 0.735 nan 8.230 nan 0.000 0.532 201 G N -0.620 108.204 108.800 0.040 0.000 2.582 201 G HA2 0.340 4.302 3.960 0.004 0.000 0.232 201 G HA3 0.340 4.302 3.960 0.004 0.000 0.232 201 G C 1.000 175.928 174.900 0.045 0.000 1.458 201 G CA 0.317 45.446 45.100 0.048 0.000 1.062 201 G HN 0.228 nan 8.290 nan 0.000 0.566 202 G N -0.965 107.899 108.800 0.107 0.000 2.524 202 G HA2 -0.142 3.820 3.960 0.004 0.000 0.215 202 G HA3 -0.142 3.820 3.960 0.004 0.000 0.215 202 G C 1.753 176.774 174.900 0.203 0.000 1.239 202 G CA 1.669 46.884 45.100 0.191 0.000 0.798 202 G HN 0.465 nan 8.290 nan 0.000 0.557 203 V N 1.878 121.875 119.914 0.138 0.000 2.380 203 V HA -0.146 3.976 4.120 0.004 0.000 0.251 203 V C 3.108 179.263 176.094 0.102 0.000 1.063 203 V CA 2.111 64.481 62.300 0.116 0.000 1.055 203 V CB -1.243 30.637 31.823 0.095 0.000 0.657 203 V HN 0.482 nan 8.190 nan 0.000 0.455 204 G N -0.121 108.729 108.800 0.084 0.000 2.433 204 G HA2 -0.194 3.768 3.960 0.004 0.000 0.216 204 G HA3 -0.194 3.768 3.960 0.004 0.000 0.216 204 G C 1.461 176.369 174.900 0.013 0.000 1.186 204 G CA 0.690 45.819 45.100 0.048 0.000 0.779 204 G HN 0.343 nan 8.290 nan 0.000 0.543 205 L N 1.299 122.497 121.223 -0.041 0.000 2.079 205 L HA -0.064 4.278 4.340 0.004 0.000 0.210 205 L C 3.256 180.200 176.870 0.124 0.000 1.081 205 L CA 1.867 56.567 54.840 -0.233 0.000 0.752 205 L CB -1.324 40.242 42.059 -0.823 0.000 0.896 205 L HN 0.348 nan 8.230 nan 0.000 0.433 206 A N -0.933 122.099 122.820 0.353 0.000 1.873 206 A HA -0.128 4.194 4.320 0.004 0.000 0.215 206 A C 2.417 180.128 177.584 0.211 0.000 1.186 206 A CA 1.593 53.867 52.037 0.395 0.000 0.616 206 A CB -0.710 18.415 19.000 0.209 0.000 0.823 206 A HN 0.208 nan 8.150 nan 0.000 0.442 207 V N 0.663 120.605 119.914 0.045 0.000 2.332 207 V HA -0.305 3.817 4.120 0.004 0.000 0.248 207 V C 2.439 178.439 176.094 -0.158 0.000 1.055 207 V CA 2.079 64.267 62.300 -0.187 0.000 1.038 207 V CB -0.757 30.847 31.823 -0.364 0.000 0.651 207 V HN 0.565 nan 8.190 nan 0.000 0.450 208 I N -0.617 119.936 120.570 -0.027 0.000 2.127 208 I HA -0.368 3.804 4.170 0.004 0.000 0.241 208 I C 2.562 178.750 176.117 0.118 0.000 1.075 208 I CA 2.370 63.690 61.300 0.033 0.000 1.334 208 I CB -0.442 37.598 38.000 0.066 0.000 1.040 208 I HN 0.349 nan 8.210 nan 0.000 0.405 209 M N 1.078 120.826 119.600 0.247 0.000 2.106 209 M HA -0.197 4.285 4.480 0.004 0.000 0.259 209 M C 2.152 178.599 176.300 0.246 0.000 1.068 209 M CA 2.459 57.934 55.300 0.292 0.000 1.100 209 M CB -0.527 32.334 32.600 0.434 0.000 1.351 209 M HN 0.279 nan 8.290 nan 0.000 0.404 210 G N -0.651 108.299 108.800 0.249 0.000 2.408 210 G HA2 -0.199 3.763 3.960 0.004 0.000 0.217 210 G HA3 -0.199 3.763 3.960 0.004 0.000 0.217 210 G C 1.378 176.306 174.900 0.047 0.000 1.150 210 G CA 0.980 46.202 45.100 0.203 0.000 0.776 210 G HN 0.580 nan 8.290 nan 0.000 0.542 211 C N 0.090 119.389 119.300 -0.002 0.000 2.462 211 C HA 0.057 4.519 4.460 0.004 0.000 0.278 211 C C 2.716 177.737 174.990 0.052 0.000 1.253 211 C CA 1.218 60.243 59.018 0.012 0.000 1.713 211 C CB -0.673 27.084 27.740 0.027 0.000 2.049 211 C HN 0.561 nan 8.230 nan 0.000 0.477 212 K N 0.673 121.116 120.400 0.072 0.000 2.152 212 K HA -0.153 4.169 4.320 0.004 0.000 0.206 212 K C 1.880 178.522 176.600 0.070 0.000 1.048 212 K CA 1.370 57.698 56.287 0.069 0.000 0.933 212 K CB -0.302 32.241 32.500 0.071 0.000 0.721 212 K HN 0.344 nan 8.250 nan 0.000 0.447 213 V N 0.372 120.344 119.914 0.096 0.000 2.453 213 V HA -0.056 4.066 4.120 0.004 0.000 0.247 213 V C 1.954 178.091 176.094 0.072 0.000 1.048 213 V CA 1.848 64.212 62.300 0.105 0.000 1.049 213 V CB -0.217 31.722 31.823 0.193 0.000 0.672 213 V HN 0.442 nan 8.190 nan 0.000 0.457 214 A N -0.638 122.210 122.820 0.048 0.000 2.121 214 A HA 0.303 4.625 4.320 0.004 0.000 0.218 214 A C 1.990 179.586 177.584 0.020 0.000 1.154 214 A CA 1.339 53.385 52.037 0.014 0.000 0.679 214 A CB -0.660 18.326 19.000 -0.023 0.000 0.795 214 A HN 1.604 nan 8.150 nan 0.000 0.458 215 G N -2.522 106.298 108.800 0.033 0.000 2.163 215 G HA2 0.184 4.146 3.960 0.004 0.000 0.213 215 G HA3 0.184 4.146 3.960 0.004 0.000 0.213 215 G C 0.448 175.373 174.900 0.041 0.000 0.991 215 G CA 0.202 45.322 45.100 0.033 0.000 0.653 215 G HN 1.565 nan 8.290 nan 0.000 0.518 216 A N 0.146 122.997 122.820 0.052 0.000 2.583 216 A HA 0.563 4.885 4.320 0.004 0.000 0.231 216 A C 1.478 179.099 177.584 0.062 0.000 1.065 216 A CA 1.535 53.616 52.037 0.073 0.000 0.760 216 A CB 0.305 19.362 19.000 0.095 0.000 1.001 216 A HN 1.078 nan 8.150 nan 0.000 0.509 217 S N -0.021 115.718 115.700 0.065 0.000 2.512 217 S HA 0.230 4.702 4.470 0.004 0.000 0.216 217 S C 0.679 175.311 174.600 0.052 0.000 1.006 217 S CA 0.129 58.359 58.200 0.050 0.000 0.915 217 S CB 0.090 63.315 63.200 0.041 0.000 0.824 217 S HN 0.704 nan 8.310 nan 0.000 0.497 218 R N 1.182 121.722 120.500 0.067 0.000 2.585 218 R HA 0.407 4.749 4.340 0.004 0.000 0.288 218 R C -2.154 174.191 176.300 0.074 0.000 1.194 218 R CA -0.189 55.947 56.100 0.061 0.000 1.006 218 R CB 0.584 30.918 30.300 0.057 0.000 1.229 218 R HN 0.152 nan 8.270 nan 0.000 0.412 219 I N 6.314 126.919 120.570 0.058 0.000 2.382 219 I HA 0.397 4.569 4.170 0.004 0.000 0.286 219 I C -0.128 175.999 176.117 0.016 0.000 1.002 219 I CA -0.743 60.593 61.300 0.060 0.000 1.135 219 I CB 1.812 39.848 38.000 0.061 0.000 1.288 219 I HN 0.427 nan 8.210 nan 0.000 0.448 220 I N 5.192 125.761 120.570 -0.001 0.000 2.354 220 I HA 0.444 4.616 4.170 0.004 0.000 0.292 220 I C 0.655 176.695 176.117 -0.129 0.000 0.989 220 I CA -0.442 60.815 61.300 -0.072 0.000 1.188 220 I CB 1.749 39.702 38.000 -0.078 0.000 1.342 220 I HN 0.624 nan 8.210 nan 0.000 0.457 221 G N 5.787 114.474 108.800 -0.189 0.000 2.322 221 G HA2 0.548 4.511 3.960 0.004 0.000 0.309 221 G HA3 0.548 4.511 3.960 0.004 0.000 0.309 221 G C -0.669 174.028 174.900 -0.338 0.000 1.121 221 G CA -0.294 44.668 45.100 -0.230 0.000 0.886 221 G HN 0.350 nan 8.290 nan 0.000 0.447 222 V N 2.691 122.402 119.914 -0.338 0.000 2.398 222 V HA 0.564 4.686 4.120 0.004 0.000 0.286 222 V C -0.642 175.400 176.094 -0.088 0.000 1.026 222 V CA -0.488 61.617 62.300 -0.324 0.000 0.868 222 V CB 1.607 33.010 31.823 -0.701 0.000 0.982 222 V HN 0.813 nan 8.190 nan 0.000 0.443 223 D N 1.914 122.363 120.400 0.080 0.000 2.836 223 D HA 0.339 4.981 4.640 0.004 0.000 0.215 223 D C 0.569 177.070 176.300 0.335 0.000 1.255 223 D CA -0.559 53.596 54.000 0.258 0.000 0.822 223 D CB 1.638 42.670 40.800 0.387 0.000 1.656 223 D HN 0.464 nan 8.370 nan 0.000 0.511 224 I N -0.096 120.596 120.570 0.204 0.000 3.111 224 I HA 0.212 4.384 4.170 0.004 0.000 0.272 224 I C 0.452 176.603 176.117 0.056 0.000 1.268 224 I CA 0.221 61.605 61.300 0.141 0.000 1.467 224 I CB -0.032 38.031 38.000 0.106 0.000 1.087 224 I HN 0.063 nan 8.210 nan 0.000 0.467 225 N N 2.844 121.565 118.700 0.035 0.000 2.527 225 N HA 0.058 4.800 4.740 0.004 0.000 0.236 225 N C 0.814 176.105 175.510 -0.366 0.000 0.999 225 N CA -0.068 52.928 53.050 -0.090 0.000 0.935 225 N CB 1.346 39.818 38.487 -0.026 0.000 1.132 225 N HN 0.148 nan 8.380 nan 0.000 0.511 226 K N 3.753 123.844 120.400 -0.516 0.000 2.049 226 K HA -0.272 4.050 4.320 0.004 0.000 0.219 226 K C 0.687 176.735 176.600 -0.920 0.000 1.056 226 K CA 2.773 58.489 56.287 -0.951 0.000 0.946 226 K CB -0.357 31.864 32.500 -0.464 0.000 0.723 226 K HN 0.701 nan 8.250 nan 0.000 0.453 227 D N -0.209 119.947 120.400 -0.407 0.000 2.309 227 D HA -0.145 4.498 4.640 0.004 0.000 0.212 227 D C 1.132 177.363 176.300 -0.115 0.000 0.968 227 D CA 1.060 54.930 54.000 -0.216 0.000 0.882 227 D CB -0.096 40.639 40.800 -0.108 0.000 0.918 227 D HN 0.321 nan 8.370 nan 0.000 0.503 228 K N -0.437 119.906 120.400 -0.096 0.000 2.439 228 K HA -0.027 4.295 4.320 0.004 0.000 0.197 228 K C 1.009 177.740 176.600 0.219 0.000 1.041 228 K CA 0.213 56.532 56.287 0.055 0.000 0.970 228 K CB -0.063 32.483 32.500 0.078 0.000 0.773 228 K HN 0.169 nan 8.250 nan 0.000 0.479 229 F N 1.395 121.336 119.950 -0.015 0.000 2.134 229 F HA -0.129 4.400 4.527 0.003 0.000 0.299 229 F C 2.576 178.372 175.800 -0.006 0.000 1.097 229 F CA 0.518 58.511 58.000 -0.011 0.000 1.264 229 F CB -1.399 37.600 39.000 -0.001 0.000 1.001 229 F HN 0.010 nan 8.300 nan 0.000 0.479 230 A N 0.334 123.273 122.820 0.198 0.000 1.869 230 A HA -0.289 4.033 4.320 0.004 0.000 0.218 230 A C 2.475 180.115 177.584 0.094 0.000 1.203 230 A CA 2.329 54.434 52.037 0.114 0.000 0.638 230 A CB -1.025 18.016 19.000 0.069 0.000 0.831 230 A HN 0.309 nan 8.150 nan 0.000 0.450 231 R N -0.756 119.784 120.500 0.067 0.000 2.081 231 R HA -0.083 4.259 4.340 0.004 0.000 0.235 231 R C 2.440 178.777 176.300 0.061 0.000 1.131 231 R CA 1.371 57.504 56.100 0.055 0.000 0.960 231 R CB -0.480 29.794 30.300 -0.044 0.000 0.856 231 R HN 0.495 nan 8.270 nan 0.000 0.436 232 A N 1.599 124.421 122.820 0.004 0.000 1.859 232 A HA -0.284 4.038 4.320 0.004 0.000 0.218 232 A C 2.002 179.629 177.584 0.073 0.000 1.209 232 A CA 2.151 54.181 52.037 -0.012 0.000 0.639 232 A CB -0.605 18.393 19.000 -0.003 0.000 0.835 232 A HN 0.375 nan 8.150 nan 0.000 0.450 233 K N -0.841 119.602 120.400 0.072 0.000 2.089 233 K HA -0.239 4.083 4.320 0.004 0.000 0.210 233 K C 2.156 178.815 176.600 0.099 0.000 1.048 233 K CA 1.712 58.041 56.287 0.070 0.000 0.926 233 K CB -0.222 32.317 32.500 0.065 0.000 0.714 233 K HN 0.722 nan 8.250 nan 0.000 0.448 234 E N -0.075 120.203 120.200 0.129 0.000 2.160 234 E HA -0.196 4.156 4.350 0.004 0.000 0.195 234 E C 1.646 178.333 176.600 0.144 0.000 0.991 234 E CA 1.083 57.559 56.400 0.128 0.000 0.810 234 E CB 0.019 29.807 29.700 0.147 0.000 0.742 234 E HN 0.211 nan 8.360 nan 0.000 0.466 235 F N -1.116 118.806 119.950 -0.046 0.000 2.234 235 F HA 0.139 4.668 4.527 0.004 0.000 0.296 235 F C 2.001 177.794 175.800 -0.012 0.000 1.089 235 F CA 1.400 59.372 58.000 -0.046 0.000 1.343 235 F CB 0.622 39.575 39.000 -0.079 0.000 1.040 235 F HN 0.227 nan 8.300 nan 0.000 0.498 236 G N -1.702 107.199 108.800 0.169 0.000 4.111 236 G HA2 0.186 4.148 3.960 0.004 0.000 0.216 236 G HA3 0.186 4.148 3.960 0.004 0.000 0.216 236 G C 0.136 175.078 174.900 0.070 0.000 0.822 236 G CA -0.220 44.938 45.100 0.097 0.000 0.845 236 G HN 0.374 nan 8.290 nan 0.000 0.533 237 A N 1.397 124.257 122.820 0.066 0.000 2.567 237 A HA 0.473 4.795 4.320 0.004 0.000 0.240 237 A C 1.693 179.287 177.584 0.016 0.000 1.053 237 A CA 1.643 53.694 52.037 0.023 0.000 0.755 237 A CB 0.203 19.194 19.000 -0.014 0.000 0.978 237 A HN 1.150 nan 8.150 nan 0.000 0.507 238 T N -0.640 113.919 114.554 0.008 0.000 3.051 238 T HA 0.236 4.588 4.350 0.004 0.000 0.255 238 T C 0.310 175.005 174.700 -0.009 0.000 1.085 238 T CA 0.828 62.933 62.100 0.008 0.000 1.109 238 T CB -0.378 68.499 68.868 0.016 0.000 0.921 238 T HN 0.909 nan 8.240 nan 0.000 0.488 239 E N -0.755 119.422 120.200 -0.039 0.000 2.380 239 E HA 0.536 4.888 4.350 0.004 0.000 0.281 239 E C -1.896 174.610 176.600 -0.155 0.000 0.999 239 E CA -1.244 55.116 56.400 -0.067 0.000 0.800 239 E CB 0.920 30.596 29.700 -0.040 0.000 1.228 239 E HN 0.138 nan 8.360 nan 0.000 0.436 240 C N 2.320 121.470 119.300 -0.250 0.000 2.498 240 C HA 0.762 5.225 4.460 0.004 0.000 0.316 240 C C -0.238 174.448 174.990 -0.507 0.000 1.209 240 C CA -0.611 58.071 59.018 -0.560 0.000 1.518 240 C CB 0.050 27.131 27.740 -1.097 0.000 2.147 240 C HN 0.748 nan 8.230 nan 0.000 0.483 241 I N 0.613 120.940 120.570 -0.405 0.000 2.608 241 I HA 0.630 4.802 4.170 0.004 0.000 0.295 241 I C -0.870 175.279 176.117 0.055 0.000 1.049 241 I CA -0.409 60.862 61.300 -0.047 0.000 1.063 241 I CB 1.721 39.817 38.000 0.161 0.000 1.248 241 I HN 0.491 nan 8.210 nan 0.000 0.424 242 N N 6.011 124.874 118.700 0.271 0.000 2.444 242 N HA 0.475 5.217 4.740 0.004 0.000 0.262 242 N C -2.098 173.547 175.510 0.225 0.000 0.974 242 N CA -2.580 50.659 53.050 0.315 0.000 0.933 242 N CB 1.642 40.341 38.487 0.353 0.000 1.137 242 N HN 0.353 nan 8.380 nan 0.000 0.498 243 P HA -0.124 nan 4.420 nan 0.000 0.227 243 P C 0.583 177.990 177.300 0.178 0.000 1.145 243 P CA 1.056 64.317 63.100 0.269 0.000 0.769 243 P CB 0.316 32.146 31.700 0.217 0.000 0.769 244 Q N -1.240 118.612 119.800 0.087 0.000 2.354 244 Q HA -0.021 4.321 4.340 0.004 0.000 0.203 244 Q C 1.136 177.094 176.000 -0.071 0.000 0.933 244 Q CA 0.904 56.721 55.803 0.024 0.000 0.901 244 Q CB -0.231 28.515 28.738 0.014 0.000 1.007 244 Q HN 0.410 nan 8.270 nan 0.000 0.495 245 D N -0.108 120.153 120.400 -0.231 0.000 2.347 245 D HA -0.002 4.640 4.640 0.004 0.000 0.215 245 D C -0.191 175.738 176.300 -0.619 0.000 0.976 245 D CA 0.542 54.247 54.000 -0.493 0.000 0.884 245 D CB 0.150 40.474 40.800 -0.794 0.000 0.915 245 D HN 0.076 nan 8.370 nan 0.000 0.526 246 F N 0.180 120.156 119.950 0.043 0.000 2.480 246 F HA 0.179 4.708 4.527 0.003 0.000 0.329 246 F C 1.644 177.465 175.800 0.034 0.000 1.091 246 F CA -0.966 57.056 58.000 0.035 0.000 0.972 246 F CB 1.762 40.784 39.000 0.036 0.000 1.150 246 F HN -0.298 nan 8.300 nan 0.000 0.467 247 S N 0.709 116.536 115.700 0.212 0.000 2.388 247 S HA -0.019 4.454 4.470 0.004 0.000 0.223 247 S C 0.505 175.179 174.600 0.122 0.000 1.034 247 S CA -0.053 58.223 58.200 0.126 0.000 0.963 247 S CB -0.548 62.706 63.200 0.088 0.000 0.827 247 S HN 0.615 nan 8.310 nan 0.000 0.481 248 K N 3.602 124.079 120.400 0.129 0.000 2.401 248 K HA 0.289 4.611 4.320 0.004 0.000 0.278 248 K C -2.659 173.988 176.600 0.079 0.000 1.018 248 K CA -1.651 54.681 56.287 0.075 0.000 0.981 248 K CB -0.547 31.976 32.500 0.039 0.000 0.933 248 K HN 0.103 nan 8.250 nan 0.000 0.477 249 P HA -0.146 nan 4.420 nan 0.000 0.269 249 P C 0.698 178.026 177.300 0.046 0.000 1.205 249 P CA -0.221 62.915 63.100 0.059 0.000 0.780 249 P CB 0.513 32.235 31.700 0.037 0.000 0.858 250 I N 1.727 122.351 120.570 0.090 0.000 2.142 250 I HA -0.288 3.884 4.170 0.004 0.000 0.240 250 I C 2.523 178.678 176.117 0.064 0.000 1.078 250 I CA 1.752 63.111 61.300 0.098 0.000 1.343 250 I CB -0.953 37.182 38.000 0.225 0.000 1.046 250 I HN 0.415 nan 8.210 nan 0.000 0.405 251 Q N 0.327 120.176 119.800 0.083 0.000 2.152 251 Q HA -0.306 4.036 4.340 0.004 0.000 0.206 251 Q C 2.026 178.012 176.000 -0.024 0.000 0.985 251 Q CA 2.247 58.075 55.803 0.042 0.000 0.863 251 Q CB -1.060 27.670 28.738 -0.013 0.000 0.904 251 Q HN 0.684 nan 8.270 nan 0.000 0.422 252 E N 0.467 120.644 120.200 -0.038 0.000 2.017 252 E HA -0.140 4.212 4.350 0.004 0.000 0.193 252 E C 2.118 178.655 176.600 -0.105 0.000 0.997 252 E CA 1.416 57.777 56.400 -0.064 0.000 0.804 252 E CB -0.025 29.647 29.700 -0.046 0.000 0.757 252 E HN 0.234 nan 8.360 nan 0.000 0.448 253 V N 0.977 120.796 119.914 -0.160 0.000 2.469 253 V HA -0.235 3.887 4.120 0.004 0.000 0.251 253 V C 1.951 177.905 176.094 -0.234 0.000 1.064 253 V CA 1.468 63.593 62.300 -0.292 0.000 1.066 253 V CB -0.257 31.175 31.823 -0.652 0.000 0.667 253 V HN 0.286 nan 8.190 nan 0.000 0.461 254 L N -0.687 120.446 121.223 -0.150 0.000 2.005 254 L HA -0.117 4.226 4.340 0.004 0.000 0.207 254 L C 2.459 179.283 176.870 -0.078 0.000 1.072 254 L CA 2.080 56.864 54.840 -0.092 0.000 0.744 254 L CB -0.516 41.537 42.059 -0.010 0.000 0.895 254 L HN 0.252 nan 8.230 nan 0.000 0.433 255 I N -0.042 120.478 120.570 -0.082 0.000 2.315 255 I HA -0.325 3.847 4.170 0.004 0.000 0.251 255 I C 2.498 178.560 176.117 -0.092 0.000 1.125 255 I CA 1.347 62.587 61.300 -0.100 0.000 1.392 255 I CB -0.193 37.736 38.000 -0.119 0.000 1.065 255 I HN 0.370 nan 8.210 nan 0.000 0.424 256 E N 0.984 121.128 120.200 -0.092 0.000 2.152 256 E HA -0.207 4.145 4.350 0.004 0.000 0.192 256 E C 2.274 178.836 176.600 -0.063 0.000 0.983 256 E CA 1.079 57.431 56.400 -0.079 0.000 0.818 256 E CB 0.072 29.716 29.700 -0.093 0.000 0.758 256 E HN 0.559 nan 8.360 nan 0.000 0.467 257 M N -1.523 118.036 119.600 -0.070 0.000 2.501 257 M HA 0.137 4.619 4.480 0.004 0.000 0.261 257 M C 1.406 177.696 176.300 -0.015 0.000 1.129 257 M CA 1.027 56.301 55.300 -0.044 0.000 1.126 257 M CB 0.263 32.828 32.600 -0.059 0.000 1.359 257 M HN -0.100 nan 8.290 nan 0.000 0.471 258 T N -3.093 111.453 114.554 -0.013 0.000 3.243 258 T HA 0.277 4.629 4.350 0.004 0.000 0.264 258 T C -0.453 174.273 174.700 0.043 0.000 1.000 258 T CA -0.404 61.712 62.100 0.027 0.000 0.901 258 T CB -0.730 68.160 68.868 0.038 0.000 1.083 258 T HN 0.404 nan 8.240 nan 0.000 0.559 259 D N 1.590 121.997 120.400 0.012 0.000 2.802 259 D HA -0.030 4.612 4.640 0.004 0.000 0.229 259 D C 1.187 177.442 176.300 -0.075 0.000 1.203 259 D CA 1.801 55.805 54.000 0.007 0.000 0.712 259 D CB -1.411 39.433 40.800 0.074 0.000 0.973 259 D HN 0.974 nan 8.370 nan 0.000 0.407 260 G N -0.701 107.990 108.800 -0.182 0.000 2.132 260 G HA2 0.277 4.239 3.960 0.004 0.000 0.228 260 G HA3 0.277 4.239 3.960 0.004 0.000 0.228 260 G C 0.706 175.306 174.900 -0.500 0.000 1.000 260 G CA 0.349 45.206 45.100 -0.404 0.000 0.693 260 G HN 1.635 nan 8.290 nan 0.000 0.515 261 G N -2.671 106.001 108.800 -0.213 0.000 2.459 261 G HA2 0.493 4.455 3.960 0.004 0.000 0.685 261 G HA3 0.493 4.455 3.960 0.004 0.000 0.685 261 G C -0.194 174.735 174.900 0.049 0.000 1.303 261 G CA 0.070 45.098 45.100 -0.120 0.000 0.907 261 G HN 1.955 nan 8.290 nan 0.000 0.632 262 V N -1.214 118.729 119.914 0.047 0.000 2.617 262 V HA 0.675 4.797 4.120 0.004 0.000 0.298 262 V C 1.074 177.217 176.094 0.082 0.000 1.048 262 V CA 0.131 62.493 62.300 0.103 0.000 0.964 262 V CB 1.783 33.673 31.823 0.112 0.000 1.004 262 V HN 0.663 nan 8.190 nan 0.000 0.466 263 D N 1.128 121.602 120.400 0.123 0.000 2.123 263 D HA -0.064 4.578 4.640 0.004 0.000 0.196 263 D C -0.091 175.999 176.300 -0.350 0.000 0.992 263 D CA 2.315 56.315 54.000 0.001 0.000 0.833 263 D CB -0.116 40.694 40.800 0.017 0.000 0.954 263 D HN 0.709 nan 8.370 nan 0.000 0.455 264 Y N -0.967 119.358 120.300 0.042 0.000 2.442 264 Y HA 0.395 4.947 4.550 0.003 0.000 0.344 264 Y C -0.206 175.622 175.900 -0.121 0.000 0.976 264 Y CA -0.940 57.095 58.100 -0.109 0.000 1.040 264 Y CB 2.383 40.767 38.460 -0.127 0.000 1.228 264 Y HN -0.330 nan 8.280 nan 0.000 0.451 265 S N 3.644 119.282 115.700 -0.104 0.000 2.557 265 S HA 0.812 5.284 4.470 0.004 0.000 0.291 265 S C -1.659 172.858 174.600 -0.138 0.000 1.116 265 S CA -0.448 57.768 58.200 0.026 0.000 0.992 265 S CB 0.282 63.529 63.200 0.078 0.000 1.028 265 S HN 0.403 nan 8.310 nan 0.000 0.484 266 F N 2.250 122.353 119.950 0.255 0.000 2.546 266 F HA 0.616 5.146 4.527 0.004 0.000 0.320 266 F C 0.389 176.340 175.800 0.252 0.000 1.076 266 F CA -0.745 57.375 58.000 0.200 0.000 0.928 266 F CB 1.667 40.759 39.000 0.154 0.000 1.189 266 F HN 0.455 nan 8.300 nan 0.000 0.465 267 E N 1.784 122.193 120.200 0.348 0.000 2.218 267 E HA 0.435 4.788 4.350 0.004 0.000 0.263 267 E C -1.619 175.107 176.600 0.210 0.000 0.879 267 E CA -0.449 56.108 56.400 0.263 0.000 0.762 267 E CB 1.669 31.434 29.700 0.108 0.000 1.166 267 E HN 0.795 nan 8.360 nan 0.000 0.415 268 C N 6.269 125.692 119.300 0.204 0.000 3.401 268 C HA 0.528 4.990 4.460 0.004 0.000 0.204 268 C C 1.201 176.258 174.990 0.113 0.000 1.522 268 C CA -0.428 58.671 59.018 0.136 0.000 1.409 268 C CB -1.326 26.492 27.740 0.130 0.000 1.967 268 C HN 0.709 nan 8.230 nan 0.000 0.496 269 I N 0.158 120.785 120.570 0.095 0.000 3.557 269 I HA 0.447 4.619 4.170 0.004 0.000 0.259 269 I C 1.867 178.005 176.117 0.035 0.000 1.108 269 I CA 0.834 62.186 61.300 0.087 0.000 1.536 269 I CB 0.225 38.300 38.000 0.126 0.000 1.727 269 I HN 0.462 nan 8.210 nan 0.000 0.408 270 G N 1.396 110.214 108.800 0.031 0.000 2.318 270 G HA2 -0.186 3.776 3.960 0.004 0.000 0.172 270 G HA3 -0.186 3.776 3.960 0.004 0.000 0.172 270 G C 0.006 174.920 174.900 0.023 0.000 1.002 270 G CA -0.283 44.816 45.100 -0.003 0.000 0.697 270 G HN 0.274 nan 8.290 nan 0.000 0.483 271 N N 1.708 120.438 118.700 0.051 0.000 2.401 271 N HA 0.287 5.029 4.740 0.004 0.000 0.255 271 N C 1.954 177.489 175.510 0.042 0.000 1.110 271 N CA 0.484 53.567 53.050 0.056 0.000 0.949 271 N CB 1.683 40.217 38.487 0.078 0.000 1.110 271 N HN 0.630 nan 8.380 nan 0.000 0.490 272 V N 3.002 122.934 119.914 0.030 0.000 2.515 272 V HA -0.112 4.010 4.120 0.004 0.000 0.250 272 V C 1.879 177.998 176.094 0.042 0.000 1.058 272 V CA 1.283 63.599 62.300 0.026 0.000 1.064 272 V CB -0.499 31.331 31.823 0.013 0.000 0.675 272 V HN 0.378 nan 8.190 nan 0.000 0.461 273 K N 0.742 121.168 120.400 0.044 0.000 2.209 273 K HA 0.033 4.356 4.320 0.004 0.000 0.204 273 K C 1.834 178.456 176.600 0.036 0.000 1.048 273 K CA 1.555 57.870 56.287 0.046 0.000 0.940 273 K CB -0.703 31.827 32.500 0.050 0.000 0.729 273 K HN 0.538 nan 8.250 nan 0.000 0.451 274 V N -0.074 119.860 119.914 0.034 0.000 3.174 274 V HA 0.003 4.126 4.120 0.004 0.000 0.254 274 V C 1.948 177.969 176.094 -0.121 0.000 1.120 274 V CA 0.771 63.069 62.300 -0.003 0.000 1.114 274 V CB -0.259 31.619 31.823 0.091 0.000 0.756 274 V HN 0.266 nan 8.190 nan 0.000 0.467 275 M N -0.176 119.406 119.600 -0.030 0.000 2.099 275 M HA -0.146 4.336 4.480 0.004 0.000 0.262 275 M C 2.432 178.785 176.300 0.087 0.000 1.067 275 M CA 1.785 57.092 55.300 0.012 0.000 1.124 275 M CB -0.290 32.346 32.600 0.060 0.000 1.353 275 M HN 0.168 nan 8.290 nan 0.000 0.410 276 R N 0.145 120.717 120.500 0.121 0.000 2.096 276 R HA -0.133 4.209 4.340 0.004 0.000 0.235 276 R C 1.946 178.204 176.300 -0.070 0.000 1.127 276 R CA 1.585 57.761 56.100 0.126 0.000 0.968 276 R CB -0.273 30.096 30.300 0.115 0.000 0.861 276 R HN 0.394 nan 8.270 nan 0.000 0.440 277 A N 0.934 123.688 122.820 -0.111 0.000 1.902 277 A HA -0.081 4.241 4.320 0.004 0.000 0.217 277 A C 2.393 179.781 177.584 -0.327 0.000 1.181 277 A CA 1.582 53.519 52.037 -0.167 0.000 0.623 277 A CB -0.749 18.188 19.000 -0.105 0.000 0.818 277 A HN 0.536 nan 8.150 nan 0.000 0.443 278 A N -0.307 122.175 122.820 -0.563 0.000 1.892 278 A HA -0.120 4.202 4.320 0.004 0.000 0.218 278 A C 2.187 179.575 177.584 -0.326 0.000 1.188 278 A CA 1.898 53.506 52.037 -0.715 0.000 0.631 278 A CB -0.680 17.947 19.000 -0.622 0.000 0.822 278 A HN 0.807 nan 8.150 nan 0.000 0.447 279 L N -0.011 121.030 121.223 -0.303 0.000 2.027 279 L HA -0.086 4.257 4.340 0.004 0.000 0.206 279 L C 1.874 178.510 176.870 -0.390 0.000 1.074 279 L CA 2.304 56.867 54.840 -0.461 0.000 0.745 279 L CB -0.555 40.932 42.059 -0.953 0.000 0.898 279 L HN 0.485 nan 8.230 nan 0.000 0.433 280 E N -0.494 119.514 120.200 -0.320 0.000 2.526 280 E HA -0.022 4.330 4.350 0.004 0.000 0.198 280 E C 1.447 177.935 176.600 -0.186 0.000 1.091 280 E CA 0.434 56.684 56.400 -0.249 0.000 0.880 280 E CB -0.087 29.501 29.700 -0.187 0.000 0.873 280 E HN 0.640 nan 8.360 nan 0.000 0.527 281 A N -0.060 122.667 122.820 -0.155 0.000 2.390 281 A HA 0.105 4.427 4.320 0.004 0.000 0.232 281 A C 0.691 178.212 177.584 -0.105 0.000 1.233 281 A CA -0.373 51.617 52.037 -0.079 0.000 0.907 281 A CB 0.317 19.353 19.000 0.061 0.000 0.967 281 A HN 0.204 nan 8.150 nan 0.000 0.512 282 C N 2.002 121.200 119.300 -0.171 0.000 2.632 282 C HA 0.230 4.692 4.460 0.004 0.000 0.415 282 C C 0.823 175.662 174.990 -0.252 0.000 1.332 282 C CA -0.548 58.356 59.018 -0.190 0.000 1.874 282 C CB -1.068 26.524 27.740 -0.247 0.000 2.596 282 C HN 0.578 nan 8.230 nan 0.000 0.590 283 H N 3.520 122.376 119.070 -0.356 0.000 3.038 283 H HA 0.024 4.582 4.556 0.003 0.000 0.338 283 H C 0.493 175.365 175.328 -0.761 0.000 1.041 283 H CA 0.859 56.580 56.048 -0.545 0.000 1.394 283 H CB 0.532 29.921 29.762 -0.621 0.000 1.357 283 H HN 0.675 nan 8.280 nan 0.000 0.600 284 K N 2.264 122.336 120.400 -0.546 0.000 2.485 284 K HA 0.056 4.378 4.320 0.004 0.000 0.277 284 K C 0.982 177.243 176.600 -0.565 0.000 0.990 284 K CA 0.831 56.831 56.287 -0.479 0.000 0.994 284 K CB 0.037 32.284 32.500 -0.423 0.000 0.906 284 K HN 0.868 nan 8.250 nan 0.000 0.488 285 G N 4.217 112.781 108.800 -0.393 0.000 3.329 285 G HA2 -0.309 3.653 3.960 0.004 0.000 0.220 285 G HA3 -0.309 3.653 3.960 0.004 0.000 0.220 285 G C 0.109 174.953 174.900 -0.094 0.000 1.358 285 G CA 0.523 45.486 45.100 -0.228 0.000 0.856 285 G HN 0.931 nan 8.290 nan 0.000 0.551 286 W N 1.920 123.148 121.300 -0.120 0.000 2.693 286 W HA 0.731 5.394 4.660 0.004 0.000 0.415 286 W C 0.592 176.970 176.519 -0.236 0.000 0.932 286 W CA -1.040 56.200 57.345 -0.175 0.000 2.200 286 W CB -0.183 29.156 29.460 -0.203 0.000 1.188 286 W HN 0.654 nan 8.180 nan 0.000 0.665 287 G N 1.428 110.069 108.800 -0.265 0.000 2.339 287 G HA2 0.495 4.457 3.960 0.004 0.000 0.287 287 G HA3 0.495 4.457 3.960 0.004 0.000 0.287 287 G C -1.166 173.598 174.900 -0.226 0.000 1.163 287 G CA -0.370 44.570 45.100 -0.266 0.000 0.872 287 G HN 0.065 nan 8.290 nan 0.000 0.464 288 V N 1.365 121.132 119.914 -0.245 0.000 2.680 288 V HA 0.698 4.820 4.120 0.004 0.000 0.309 288 V C 0.050 176.071 176.094 -0.121 0.000 1.052 288 V CA -0.695 61.526 62.300 -0.132 0.000 0.908 288 V CB 2.075 33.894 31.823 -0.007 0.000 1.001 288 V HN 0.711 nan 8.190 nan 0.000 0.431 289 S N 2.384 118.035 115.700 -0.081 0.000 2.614 289 S HA 0.670 5.142 4.470 0.004 0.000 0.288 289 S C -0.881 173.753 174.600 0.055 0.000 1.137 289 S CA -0.428 57.731 58.200 -0.069 0.000 0.992 289 S CB 1.720 64.858 63.200 -0.103 0.000 1.026 289 S HN 0.475 nan 8.310 nan 0.000 0.486 290 V N 4.556 124.453 119.914 -0.028 0.000 2.347 290 V HA 0.430 4.552 4.120 0.004 0.000 0.280 290 V C -0.162 176.016 176.094 0.139 0.000 1.021 290 V CA -0.770 61.572 62.300 0.071 0.000 0.847 290 V CB 1.493 33.360 31.823 0.072 0.000 0.990 290 V HN 0.657 nan 8.190 nan 0.000 0.444 291 V N 6.228 126.206 119.914 0.106 0.000 2.389 291 V HA 0.156 4.278 4.120 0.004 0.000 0.264 291 V C 0.837 176.969 176.094 0.063 0.000 1.049 291 V CA 0.057 62.398 62.300 0.068 0.000 0.932 291 V CB 1.096 32.898 31.823 -0.036 0.000 1.011 291 V HN 0.764 nan 8.190 nan 0.000 0.475 292 V N 3.621 123.591 119.914 0.094 0.000 3.212 292 V HA 0.259 4.381 4.120 0.004 0.000 0.244 292 V C 1.596 177.712 176.094 0.036 0.000 1.151 292 V CA 0.727 63.075 62.300 0.080 0.000 1.119 292 V CB -0.503 31.390 31.823 0.116 0.000 0.838 292 V HN 0.848 nan 8.190 nan 0.000 0.470 293 G N 0.684 109.503 108.800 0.031 0.000 2.559 293 G HA2 0.329 4.292 3.960 0.004 0.000 0.235 293 G HA3 0.329 4.292 3.960 0.004 0.000 0.235 293 G C -0.515 174.351 174.900 -0.057 0.000 1.266 293 G CA 0.126 45.217 45.100 -0.016 0.000 0.847 293 G HN 0.182 nan 8.290 nan 0.000 0.583 294 V N 2.211 122.055 119.914 -0.117 0.000 2.266 294 V HA 0.505 4.628 4.120 0.004 0.000 0.271 294 V C 0.822 176.821 176.094 -0.160 0.000 1.032 294 V CA -0.680 61.537 62.300 -0.138 0.000 0.806 294 V CB 0.414 32.133 31.823 -0.172 0.000 1.052 294 V HN 1.087 nan 8.190 nan 0.000 0.449 295 A N 3.844 126.604 122.820 -0.099 0.000 2.483 295 A HA 0.710 5.032 4.320 0.004 0.000 0.238 295 A C 0.941 178.490 177.584 -0.057 0.000 1.070 295 A CA 0.448 52.446 52.037 -0.064 0.000 0.770 295 A CB 0.384 19.363 19.000 -0.036 0.000 1.008 295 A HN 1.291 nan 8.150 nan 0.000 0.497 296 A N 2.170 124.991 122.820 0.001 0.000 2.466 296 A HA 0.458 4.780 4.320 0.004 0.000 0.238 296 A C 0.997 178.620 177.584 0.065 0.000 1.074 296 A CA 0.195 52.284 52.037 0.088 0.000 0.774 296 A CB -0.345 18.773 19.000 0.196 0.000 1.015 296 A HN 1.080 nan 8.150 nan 0.000 0.498 297 S N -0.029 115.725 115.700 0.090 0.000 2.559 297 S HA 0.406 4.879 4.470 0.004 0.000 0.282 297 S C 1.540 176.165 174.600 0.043 0.000 1.336 297 S CA 0.868 59.101 58.200 0.055 0.000 1.037 297 S CB 0.512 63.752 63.200 0.066 0.000 0.853 297 S HN 2.208 nan 8.310 nan 0.000 0.523 298 G N 1.894 110.708 108.800 0.023 0.000 4.165 298 G HA2 -0.257 3.705 3.960 0.004 0.000 0.211 298 G HA3 -0.257 3.705 3.960 0.004 0.000 0.211 298 G C -0.117 174.789 174.900 0.010 0.000 1.469 298 G CA 0.021 45.132 45.100 0.018 0.000 0.964 298 G HN 0.941 nan 8.290 nan 0.000 0.613 299 E N 2.257 122.465 120.200 0.014 0.000 2.502 299 E HA 0.396 4.748 4.350 0.004 0.000 0.261 299 E C -0.177 176.416 176.600 -0.011 0.000 0.974 299 E CA 0.672 57.077 56.400 0.008 0.000 0.936 299 E CB 0.596 30.306 29.700 0.016 0.000 0.926 299 E HN 0.658 nan 8.360 nan 0.000 0.459 300 E N 2.190 122.383 120.200 -0.012 0.000 2.222 300 E HA 0.442 4.794 4.350 0.004 0.000 0.267 300 E C -0.521 176.058 176.600 -0.035 0.000 0.963 300 E CA -0.993 55.388 56.400 -0.031 0.000 0.837 300 E CB 2.046 31.734 29.700 -0.020 0.000 1.183 300 E HN 0.496 nan 8.360 nan 0.000 0.403 301 I N 1.239 121.759 120.570 -0.084 0.000 2.385 301 I HA 0.598 4.770 4.170 0.004 0.000 0.294 301 I C -1.032 175.080 176.117 -0.009 0.000 0.988 301 I CA -0.179 61.059 61.300 -0.104 0.000 1.265 301 I CB 0.680 38.461 38.000 -0.364 0.000 1.388 301 I HN 0.645 nan 8.210 nan 0.000 0.480 302 A N 4.699 127.616 122.820 0.161 0.000 2.605 302 A HA 0.757 5.079 4.320 0.004 0.000 0.294 302 A C -0.739 177.005 177.584 0.266 0.000 1.062 302 A CA -0.353 51.811 52.037 0.212 0.000 0.682 302 A CB 2.034 21.097 19.000 0.104 0.000 1.278 302 A HN 0.647 nan 8.150 nan 0.000 0.410 303 T N -0.547 114.129 114.554 0.203 0.000 2.658 303 T HA 0.495 4.848 4.350 0.004 0.000 0.305 303 T C -1.531 173.210 174.700 0.069 0.000 1.551 303 T CA -0.611 61.541 62.100 0.087 0.000 0.985 303 T CB 0.941 69.778 68.868 -0.052 0.000 1.731 303 T HN 0.766 nan 8.240 nan 0.000 0.486 304 R N 1.501 122.025 120.500 0.040 0.000 2.229 304 R HA 0.364 4.706 4.340 0.004 0.000 0.328 304 R C -1.856 174.488 176.300 0.074 0.000 1.009 304 R CA -1.786 54.354 56.100 0.067 0.000 0.864 304 R CB 1.130 31.483 30.300 0.088 0.000 1.085 304 R HN 0.372 nan 8.270 nan 0.000 0.453 305 P HA -0.272 nan 4.420 nan 0.000 0.218 305 P C 0.883 178.231 177.300 0.081 0.000 1.150 305 P CA 1.085 64.224 63.100 0.066 0.000 0.841 305 P CB 0.023 31.763 31.700 0.067 0.000 0.784 306 F N 1.283 121.200 119.950 -0.055 0.000 2.063 306 F HA -0.317 4.212 4.527 0.002 0.000 0.297 306 F C 2.048 177.790 175.800 -0.097 0.000 1.099 306 F CA 1.809 59.768 58.000 -0.069 0.000 1.220 306 F CB -1.162 37.796 39.000 -0.069 0.000 0.972 306 F HN -0.047 nan 8.300 nan 0.000 0.487 307 Q N 0.292 119.953 119.800 -0.232 0.000 2.152 307 Q HA -0.197 4.145 4.340 0.004 0.000 0.206 307 Q C 2.496 178.293 176.000 -0.339 0.000 0.985 307 Q CA 2.023 57.584 55.803 -0.402 0.000 0.863 307 Q CB -0.729 27.808 28.738 -0.335 0.000 0.904 307 Q HN 0.517 nan 8.270 nan 0.000 0.422 308 L N -0.544 120.553 121.223 -0.210 0.000 2.209 308 L HA -0.063 4.280 4.340 0.004 0.000 0.207 308 L C 2.339 179.134 176.870 -0.125 0.000 1.094 308 L CA 0.272 55.022 54.840 -0.150 0.000 0.790 308 L CB -0.243 41.779 42.059 -0.062 0.000 0.932 308 L HN -0.018 nan 8.230 nan 0.000 0.447 309 V N -0.712 119.138 119.914 -0.107 0.000 2.323 309 V HA -0.205 3.918 4.120 0.004 0.000 0.244 309 V C 2.350 178.364 176.094 -0.132 0.000 1.041 309 V CA 2.107 64.368 62.300 -0.066 0.000 1.025 309 V CB -0.837 30.999 31.823 0.022 0.000 0.656 309 V HN 0.430 nan 8.190 nan 0.000 0.451 310 T N 0.284 114.668 114.554 -0.283 0.000 3.118 310 T HA 0.120 4.472 4.350 0.004 0.000 0.269 310 T C 1.268 175.803 174.700 -0.276 0.000 1.166 310 T CA 1.144 63.023 62.100 -0.370 0.000 1.073 310 T CB -0.400 68.023 68.868 -0.741 0.000 0.884 310 T HN 0.901 nan 8.240 nan 0.000 0.550 311 G N 1.455 110.125 108.800 -0.217 0.000 2.309 311 G HA2 -0.160 3.802 3.960 0.004 0.000 0.183 311 G HA3 -0.160 3.802 3.960 0.004 0.000 0.183 311 G C -0.247 174.537 174.900 -0.193 0.000 1.063 311 G CA -0.875 44.125 45.100 -0.167 0.000 0.768 311 G HN 0.481 nan 8.290 nan 0.000 0.490 312 R N -0.302 120.071 120.500 -0.213 0.000 2.711 312 R HA 0.739 5.081 4.340 0.004 0.000 0.284 312 R C -0.413 175.789 176.300 -0.163 0.000 0.968 312 R CA -0.572 55.391 56.100 -0.230 0.000 0.924 312 R CB 1.678 31.781 30.300 -0.328 0.000 1.162 312 R HN 0.173 nan 8.270 nan 0.000 0.465 313 T N 0.830 115.306 114.554 -0.131 0.000 2.855 313 T HA 0.372 4.724 4.350 0.004 0.000 0.281 313 T C -1.277 173.435 174.700 0.020 0.000 1.007 313 T CA -0.573 61.507 62.100 -0.033 0.000 1.009 313 T CB 1.194 70.061 68.868 -0.002 0.000 0.983 313 T HN 0.302 nan 8.240 nan 0.000 0.455 314 W N 4.508 125.774 121.300 -0.056 0.000 2.656 314 W HA 0.604 5.266 4.660 0.004 0.000 0.327 314 W C -0.598 175.898 176.519 -0.039 0.000 1.041 314 W CA -1.402 55.910 57.345 -0.055 0.000 1.229 314 W CB 1.199 30.628 29.460 -0.052 0.000 1.397 314 W HN 0.753 nan 8.180 nan 0.000 0.479 315 K N 3.112 123.657 120.400 0.242 0.000 2.579 315 K HA 0.844 5.166 4.320 0.004 0.000 0.284 315 K C -0.764 175.858 176.600 0.036 0.000 0.990 315 K CA -0.953 55.381 56.287 0.078 0.000 0.880 315 K CB 1.561 34.101 32.500 0.066 0.000 1.488 315 K HN 0.502 nan 8.250 nan 0.000 0.425 316 G N -0.364 108.433 108.800 -0.004 0.000 2.658 316 G HA2 0.631 4.593 3.960 0.004 0.000 0.292 316 G HA3 0.631 4.593 3.960 0.004 0.000 0.292 316 G C -1.554 173.352 174.900 0.010 0.000 1.320 316 G CA -0.651 44.447 45.100 -0.004 0.000 0.933 316 G HN 0.500 nan 8.290 nan 0.000 0.476 317 T N -1.083 113.484 114.554 0.022 0.000 2.928 317 T HA 0.613 4.965 4.350 0.004 0.000 0.296 317 T C -0.520 174.205 174.700 0.043 0.000 1.000 317 T CA -0.040 62.070 62.100 0.016 0.000 0.989 317 T CB 1.023 69.888 68.868 -0.006 0.000 1.005 317 T HN 1.193 nan 8.240 nan 0.000 0.442 318 A N 4.155 127.010 122.820 0.059 0.000 2.260 318 A HA 0.679 5.002 4.320 0.004 0.000 0.312 318 A C 0.131 177.842 177.584 0.213 0.000 1.321 318 A CA -0.437 51.672 52.037 0.121 0.000 0.928 318 A CB -0.618 18.437 19.000 0.092 0.000 1.158 318 A HN 1.520 nan 8.150 nan 0.000 0.542 319 F N 2.398 122.389 119.950 0.069 0.000 2.797 319 F HA -0.214 4.315 4.527 0.003 0.000 0.273 319 F C 1.346 177.202 175.800 0.094 0.000 1.020 319 F CA 1.264 59.324 58.000 0.101 0.000 0.961 319 F CB -0.914 38.079 39.000 -0.011 0.000 1.020 319 F HN 1.728 nan 8.300 nan 0.000 0.840 320 G N 1.858 110.580 108.800 -0.130 0.000 2.453 320 G HA2 0.053 4.015 3.960 0.004 0.000 0.313 320 G HA3 0.053 4.015 3.960 0.004 0.000 0.313 320 G C 1.916 176.445 174.900 -0.618 0.000 0.948 320 G CA 1.399 46.273 45.100 -0.377 0.000 0.846 320 G HN 2.575 nan 8.290 nan 0.000 0.512 321 G N -2.477 106.154 108.800 -0.280 0.000 2.258 321 G HA2 -0.318 3.644 3.960 0.004 0.000 0.274 321 G HA3 -0.318 3.644 3.960 0.004 0.000 0.274 321 G C 0.384 175.158 174.900 -0.210 0.000 1.021 321 G CA 0.508 45.478 45.100 -0.218 0.000 0.798 321 G HN 0.938 nan 8.290 nan 0.000 0.507 322 W N -0.129 121.115 121.300 -0.094 0.000 2.316 322 W HA 0.549 5.211 4.660 0.004 0.000 0.311 322 W C 0.930 177.498 176.519 0.081 0.000 1.217 322 W CA -1.079 56.226 57.345 -0.066 0.000 1.199 322 W CB 0.893 30.218 29.460 -0.225 0.000 1.202 322 W HN -0.071 nan 8.180 nan 0.000 0.528 323 K N 3.424 124.020 120.400 0.327 0.000 2.171 323 K HA 0.077 4.399 4.320 0.004 0.000 0.274 323 K C 1.061 177.789 176.600 0.214 0.000 1.110 323 K CA -0.046 56.371 56.287 0.216 0.000 0.952 323 K CB 0.467 33.053 32.500 0.144 0.000 1.309 323 K HN 0.558 nan 8.250 nan 0.000 0.414 324 S N 0.890 116.743 115.700 0.256 0.000 2.264 324 S HA -0.297 4.175 4.470 0.004 0.000 0.361 324 S C 1.899 176.557 174.600 0.097 0.000 1.089 324 S CA 2.120 60.441 58.200 0.201 0.000 1.906 324 S CB -0.456 62.746 63.200 0.002 0.000 1.538 324 S HN 0.486 nan 8.310 nan 0.000 0.491 325 V N 2.884 122.821 119.914 0.039 0.000 2.439 325 V HA -0.233 3.889 4.120 0.004 0.000 0.253 325 V C 2.346 178.454 176.094 0.024 0.000 1.074 325 V CA 2.414 64.725 62.300 0.019 0.000 1.076 325 V CB -1.067 30.760 31.823 0.006 0.000 0.664 325 V HN 0.779 nan 8.190 nan 0.000 0.461 326 E N -1.359 118.865 120.200 0.041 0.000 2.472 326 E HA 0.025 4.377 4.350 0.004 0.000 0.196 326 E C 2.034 178.646 176.600 0.020 0.000 1.033 326 E CA 0.784 57.203 56.400 0.032 0.000 0.886 326 E CB 0.251 29.978 29.700 0.044 0.000 0.944 326 E HN 0.409 nan 8.360 nan 0.000 0.492 327 S N 0.135 115.848 115.700 0.021 0.000 2.460 327 S HA 0.027 4.499 4.470 0.004 0.000 0.226 327 S C 1.917 176.393 174.600 -0.207 0.000 1.057 327 S CA 0.366 58.519 58.200 -0.079 0.000 0.948 327 S CB 0.056 63.266 63.200 0.017 0.000 0.822 327 S HN 0.179 nan 8.310 nan 0.000 0.512 328 V N 3.397 123.249 119.914 -0.102 0.000 2.332 328 V HA -0.058 4.065 4.120 0.004 0.000 0.248 328 V C -0.906 175.135 176.094 -0.089 0.000 1.055 328 V CA 1.898 64.139 62.300 -0.099 0.000 1.038 328 V CB -1.655 30.176 31.823 0.013 0.000 0.651 328 V HN 0.412 nan 8.190 nan 0.000 0.450 329 P HA -0.114 nan 4.420 nan 0.000 0.220 329 P C 1.535 178.803 177.300 -0.052 0.000 1.148 329 P CA 1.302 64.379 63.100 -0.039 0.000 0.803 329 P CB -0.018 31.669 31.700 -0.022 0.000 0.782 330 K N -1.324 119.026 120.400 -0.082 0.000 2.186 330 K HA 0.022 4.344 4.320 0.004 0.000 0.202 330 K C 1.659 178.187 176.600 -0.120 0.000 1.052 330 K CA 0.679 56.914 56.287 -0.086 0.000 0.965 330 K CB -0.452 31.999 32.500 -0.081 0.000 0.746 330 K HN 0.046 nan 8.250 nan 0.000 0.457 331 L N 0.717 121.820 121.223 -0.201 0.000 2.093 331 L HA -0.148 4.194 4.340 0.004 0.000 0.208 331 L C 2.166 178.979 176.870 -0.096 0.000 1.085 331 L CA 1.391 56.098 54.840 -0.223 0.000 0.755 331 L CB -0.690 41.162 42.059 -0.345 0.000 0.904 331 L HN -0.082 nan 8.230 nan 0.000 0.435 332 V N -1.438 118.447 119.914 -0.049 0.000 2.295 332 V HA -0.271 3.851 4.120 0.004 0.000 0.246 332 V C 2.468 178.593 176.094 0.050 0.000 1.049 332 V CA 1.807 64.141 62.300 0.057 0.000 1.024 332 V CB -1.046 30.803 31.823 0.044 0.000 0.648 332 V HN 0.409 nan 8.190 nan 0.000 0.447 333 S N -0.198 115.496 115.700 -0.010 0.000 2.370 333 S HA -0.255 4.217 4.470 0.004 0.000 0.226 333 S C 1.925 176.500 174.600 -0.041 0.000 1.033 333 S CA 1.802 59.983 58.200 -0.031 0.000 1.011 333 S CB -0.381 62.801 63.200 -0.030 0.000 0.852 333 S HN 0.709 nan 8.310 nan 0.000 0.457 334 E N -0.302 119.880 120.200 -0.029 0.000 2.204 334 E HA -0.153 4.199 4.350 0.004 0.000 0.194 334 E C 1.833 178.422 176.600 -0.019 0.000 0.989 334 E CA 0.980 57.364 56.400 -0.026 0.000 0.824 334 E CB -0.172 29.513 29.700 -0.025 0.000 0.756 334 E HN 0.709 nan 8.360 nan 0.000 0.477 335 Y N 0.744 120.977 120.300 -0.111 0.000 2.243 335 Y HA -0.106 4.447 4.550 0.004 0.000 0.293 335 Y C 2.132 177.992 175.900 -0.067 0.000 1.124 335 Y CA 1.149 59.187 58.100 -0.102 0.000 1.159 335 Y CB -0.197 38.197 38.460 -0.110 0.000 1.008 335 Y HN -0.084 nan 8.280 nan 0.000 0.527 336 M N -0.041 119.287 119.600 -0.454 0.000 2.213 336 M HA -0.125 4.357 4.480 0.004 0.000 0.263 336 M C 1.723 177.849 176.300 -0.291 0.000 1.062 336 M CA 1.632 56.649 55.300 -0.472 0.000 1.105 336 M CB -0.343 32.114 32.600 -0.239 0.000 1.385 336 M HN 0.148 nan 8.290 nan 0.000 0.417 337 S N 0.462 116.053 115.700 -0.182 0.000 2.754 337 S HA 0.063 4.535 4.470 0.004 0.000 0.223 337 S C 0.383 174.921 174.600 -0.103 0.000 0.951 337 S CA -0.055 58.077 58.200 -0.115 0.000 0.954 337 S CB -0.202 62.957 63.200 -0.067 0.000 0.780 337 S HN 0.338 nan 8.310 nan 0.000 0.509 338 K N 0.442 120.757 120.400 -0.141 0.000 3.130 338 K HA -0.232 4.090 4.320 0.004 0.000 0.282 338 K C 0.917 177.490 176.600 -0.045 0.000 1.145 338 K CA 0.922 57.155 56.287 -0.090 0.000 0.831 338 K CB -1.593 30.862 32.500 -0.075 0.000 1.226 338 K HN 0.528 nan 8.250 nan 0.000 0.478 339 K N 0.896 121.274 120.400 -0.036 0.000 2.067 339 K HA 0.028 4.350 4.320 0.004 0.000 0.203 339 K C 1.536 178.129 176.600 -0.011 0.000 1.048 339 K CA 1.133 57.414 56.287 -0.010 0.000 0.954 339 K CB 0.224 32.727 32.500 0.006 0.000 0.737 339 K HN 0.420 nan 8.250 nan 0.000 0.444 340 I N -2.040 118.513 120.570 -0.029 0.000 3.573 340 I HA 0.403 4.575 4.170 0.004 0.000 0.285 340 I C -0.920 175.220 176.117 0.038 0.000 1.203 340 I CA -1.268 59.991 61.300 -0.067 0.000 1.033 340 I CB 1.329 39.155 38.000 -0.291 0.000 1.348 340 I HN -0.240 nan 8.210 nan 0.000 0.525 341 K N 0.250 120.684 120.400 0.056 0.000 2.378 341 K HA 0.601 4.923 4.320 0.004 0.000 0.252 341 K C -0.495 176.214 176.600 0.181 0.000 0.931 341 K CA -0.667 55.707 56.287 0.144 0.000 0.794 341 K CB 3.027 35.556 32.500 0.050 0.000 1.181 341 K HN 0.489 nan 8.250 nan 0.000 0.425 342 V N 0.705 120.678 119.914 0.098 0.000 3.177 342 V HA -0.098 4.024 4.120 0.004 0.000 0.219 342 V C 0.887 177.059 176.094 0.129 0.000 1.344 342 V CA 0.474 62.718 62.300 -0.093 0.000 1.324 342 V CB 0.198 31.554 31.823 -0.778 0.000 1.165 342 V HN 0.699 nan 8.190 nan 0.000 0.510 343 D N 1.204 121.657 120.400 0.090 0.000 2.149 343 D HA -0.237 4.405 4.640 0.004 0.000 0.194 343 D C 1.859 178.248 176.300 0.147 0.000 1.001 343 D CA 1.704 55.772 54.000 0.114 0.000 0.849 343 D CB -0.152 40.721 40.800 0.122 0.000 0.939 343 D HN 0.451 nan 8.370 nan 0.000 0.449 344 E N -0.557 119.742 120.200 0.164 0.000 2.333 344 E HA -0.096 4.257 4.350 0.004 0.000 0.198 344 E C 1.623 178.307 176.600 0.140 0.000 1.007 344 E CA 0.339 56.812 56.400 0.122 0.000 0.845 344 E CB -0.329 29.363 29.700 -0.014 0.000 0.766 344 E HN 0.368 nan 8.360 nan 0.000 0.507 345 F N -0.393 119.657 119.950 0.167 0.000 2.615 345 F HA 0.025 4.554 4.527 0.003 0.000 0.297 345 F C 0.585 176.392 175.800 0.013 0.000 1.124 345 F CA 0.098 58.155 58.000 0.095 0.000 1.451 345 F CB 0.311 39.351 39.000 0.066 0.000 1.103 345 F HN -0.244 nan 8.300 nan 0.000 0.569 346 V N 1.234 121.243 119.914 0.160 0.000 2.408 346 V HA 0.077 4.199 4.120 0.004 0.000 0.267 346 V C 1.007 177.084 176.094 -0.028 0.000 1.047 346 V CA 0.283 62.618 62.300 0.058 0.000 0.937 346 V CB 0.655 32.511 31.823 0.055 0.000 0.999 346 V HN 0.338 nan 8.190 nan 0.000 0.472 347 T N 1.253 115.711 114.554 -0.160 0.000 2.983 347 T HA 0.140 4.493 4.350 0.004 0.000 0.250 347 T C 0.517 174.940 174.700 -0.461 0.000 1.037 347 T CA 0.496 62.348 62.100 -0.413 0.000 1.142 347 T CB 0.128 68.542 68.868 -0.758 0.000 0.876 347 T HN 0.686 nan 8.240 nan 0.000 0.455 348 H N 0.984 120.085 119.070 0.050 0.000 2.894 348 H HA 0.503 5.061 4.556 0.003 0.000 0.367 348 H C -1.137 174.212 175.328 0.034 0.000 1.144 348 H CA -1.053 55.018 56.048 0.038 0.000 1.180 348 H CB 1.145 30.928 29.762 0.034 0.000 1.758 348 H HN 0.189 nan 8.280 nan 0.000 0.541 349 N N 2.641 121.428 118.700 0.146 0.000 2.342 349 N HA 0.479 5.221 4.740 0.004 0.000 0.293 349 N C -0.499 175.048 175.510 0.061 0.000 1.026 349 N CA -0.487 52.611 53.050 0.080 0.000 0.857 349 N CB 2.563 41.082 38.487 0.054 0.000 1.256 349 N HN 0.317 nan 8.380 nan 0.000 0.484 350 L N 0.395 121.641 121.223 0.039 0.000 2.303 350 L HA 0.502 4.844 4.340 0.004 0.000 0.256 350 L C 0.372 177.247 176.870 0.009 0.000 1.034 350 L CA -0.992 53.857 54.840 0.017 0.000 0.832 350 L CB 1.893 43.955 42.059 0.004 0.000 1.403 350 L HN 0.499 nan 8.230 nan 0.000 0.419 351 S N -0.768 114.935 115.700 0.005 0.000 2.616 351 S HA 0.261 4.733 4.470 0.004 0.000 0.277 351 S C 0.707 175.343 174.600 0.061 0.000 1.234 351 S CA -0.613 57.603 58.200 0.026 0.000 1.028 351 S CB 1.280 64.488 63.200 0.014 0.000 0.988 351 S HN 0.531 nan 8.310 nan 0.000 0.522 352 F N 1.796 121.677 119.950 -0.114 0.000 2.147 352 F HA -0.210 4.319 4.527 0.003 0.000 0.301 352 F C 1.639 177.337 175.800 -0.169 0.000 1.084 352 F CA 1.596 59.501 58.000 -0.158 0.000 1.268 352 F CB -0.816 38.105 39.000 -0.132 0.000 1.009 352 F HN 0.690 nan 8.300 nan 0.000 0.486 353 D N -0.086 120.239 120.400 -0.125 0.000 2.144 353 D HA -0.142 4.500 4.640 0.004 0.000 0.200 353 D C 1.644 177.830 176.300 -0.189 0.000 0.978 353 D CA 1.094 54.947 54.000 -0.244 0.000 0.833 353 D CB -0.241 40.460 40.800 -0.164 0.000 0.961 353 D HN 0.488 nan 8.370 nan 0.000 0.470 354 E N 0.763 120.894 120.200 -0.116 0.000 2.485 354 E HA -0.016 4.336 4.350 0.004 0.000 0.194 354 E C 1.891 178.409 176.600 -0.137 0.000 1.098 354 E CA -0.331 56.004 56.400 -0.108 0.000 0.878 354 E CB 0.132 29.793 29.700 -0.067 0.000 0.939 354 E HN 0.364 nan 8.360 nan 0.000 0.503 355 I N 1.785 122.243 120.570 -0.186 0.000 2.113 355 I HA -0.394 3.778 4.170 0.004 0.000 0.242 355 I C 1.771 177.674 176.117 -0.358 0.000 1.064 355 I CA 1.392 62.529 61.300 -0.272 0.000 1.320 355 I CB -0.028 37.757 38.000 -0.359 0.000 1.028 355 I HN 0.164 nan 8.210 nan 0.000 0.406 356 N N 0.622 119.111 118.700 -0.352 0.000 2.430 356 N HA -0.247 4.495 4.740 0.004 0.000 0.186 356 N C 1.692 177.091 175.510 -0.184 0.000 1.032 356 N CA 0.940 53.778 53.050 -0.354 0.000 0.893 356 N CB -0.216 38.130 38.487 -0.236 0.000 0.957 356 N HN 0.510 nan 8.380 nan 0.000 0.442 357 K N 1.364 121.684 120.400 -0.133 0.000 2.155 357 K HA -0.007 4.315 4.320 0.004 0.000 0.203 357 K C 2.053 178.646 176.600 -0.012 0.000 1.052 357 K CA 0.744 56.992 56.287 -0.065 0.000 0.948 357 K CB 0.051 32.514 32.500 -0.062 0.000 0.728 357 K HN 0.019 nan 8.250 nan 0.000 0.448 358 A N 1.369 124.184 122.820 -0.008 0.000 1.859 358 A HA -0.196 4.126 4.320 0.004 0.000 0.217 358 A C 1.865 179.599 177.584 0.250 0.000 1.198 358 A CA 1.592 53.697 52.037 0.113 0.000 0.629 358 A CB -0.928 18.136 19.000 0.106 0.000 0.830 358 A HN 0.334 nan 8.150 nan 0.000 0.446 359 F N 0.070 120.003 119.950 -0.028 0.000 2.091 359 F HA -0.184 4.346 4.527 0.004 0.000 0.299 359 F C 2.389 178.072 175.800 -0.195 0.000 1.103 359 F CA 1.781 59.738 58.000 -0.071 0.000 1.228 359 F CB -1.251 37.703 39.000 -0.076 0.000 0.984 359 F HN 0.386 nan 8.300 nan 0.000 0.477 360 E N 0.607 120.801 120.200 -0.011 0.000 2.118 360 E HA -0.184 4.168 4.350 0.004 0.000 0.195 360 E C 2.210 178.796 176.600 -0.024 0.000 0.992 360 E CA 1.036 57.339 56.400 -0.163 0.000 0.804 360 E CB -0.559 29.096 29.700 -0.075 0.000 0.741 360 E HN 0.433 nan 8.360 nan 0.000 0.458 361 L N -0.319 120.933 121.223 0.049 0.000 2.127 361 L HA -0.193 4.149 4.340 0.004 0.000 0.211 361 L C 2.564 179.512 176.870 0.130 0.000 1.089 361 L CA 1.228 56.127 54.840 0.098 0.000 0.757 361 L CB -0.380 41.769 42.059 0.149 0.000 0.899 361 L HN 0.291 nan 8.230 nan 0.000 0.434 362 M N -1.466 118.204 119.600 0.117 0.000 2.117 362 M HA -0.236 4.246 4.480 0.004 0.000 0.262 362 M C 2.186 178.596 176.300 0.182 0.000 1.065 362 M CA 1.713 57.085 55.300 0.120 0.000 1.114 362 M CB -0.736 31.903 32.600 0.065 0.000 1.361 362 M HN 0.330 nan 8.290 nan 0.000 0.408 363 H N -1.288 117.806 119.070 0.039 0.000 2.387 363 H HA -0.147 4.411 4.556 0.003 0.000 0.299 363 H C 2.491 177.837 175.328 0.030 0.000 1.099 363 H CA 1.316 57.380 56.048 0.026 0.000 1.315 363 H CB 0.002 29.782 29.762 0.031 0.000 1.380 363 H HN 0.347 nan 8.280 nan 0.000 0.513 364 S N -0.302 115.505 115.700 0.177 0.000 2.399 364 S HA -0.083 4.389 4.470 0.004 0.000 0.231 364 S C 1.758 176.410 174.600 0.087 0.000 1.022 364 S CA 1.076 59.341 58.200 0.108 0.000 0.983 364 S CB -0.504 62.750 63.200 0.091 0.000 0.803 364 S HN 0.800 nan 8.310 nan 0.000 0.480 365 G N 1.455 110.314 108.800 0.098 0.000 2.198 365 G HA2 -0.266 3.696 3.960 0.004 0.000 0.257 365 G HA3 -0.266 3.696 3.960 0.004 0.000 0.257 365 G C 0.254 175.197 174.900 0.071 0.000 1.042 365 G CA 0.629 45.775 45.100 0.076 0.000 0.791 365 G HN 0.751 nan 8.290 nan 0.000 0.502 366 K N -1.075 119.385 120.400 0.100 0.000 2.564 366 K HA 0.477 4.799 4.320 0.004 0.000 0.201 366 K C 0.399 177.073 176.600 0.123 0.000 1.086 366 K CA 0.290 56.640 56.287 0.104 0.000 1.062 366 K CB 0.637 33.206 32.500 0.115 0.000 0.849 366 K HN 0.764 nan 8.250 nan 0.000 0.529 367 S N 0.383 116.145 115.700 0.102 0.000 2.532 367 S HA 0.409 4.881 4.470 0.004 0.000 0.299 367 S C 0.769 175.374 174.600 0.009 0.000 1.105 367 S CA -0.983 57.220 58.200 0.005 0.000 1.018 367 S CB 1.071 64.335 63.200 0.107 0.000 1.021 367 S HN 0.031 nan 8.310 nan 0.000 0.483 368 I N 1.131 121.679 120.570 -0.036 0.000 2.277 368 I HA 0.222 4.394 4.170 0.004 0.000 0.243 368 I C 0.834 176.997 176.117 0.078 0.000 1.094 368 I CA 0.988 62.300 61.300 0.020 0.000 1.393 368 I CB -0.632 37.359 38.000 -0.016 0.000 1.078 368 I HN 0.609 nan 8.210 nan 0.000 0.417 369 R N 0.062 120.595 120.500 0.054 0.000 2.536 369 R HA 0.308 4.650 4.340 0.004 0.000 0.269 369 R C -1.125 175.207 176.300 0.054 0.000 1.113 369 R CA -0.314 55.837 56.100 0.084 0.000 0.948 369 R CB 1.663 32.030 30.300 0.111 0.000 1.237 369 R HN -0.076 nan 8.270 nan 0.000 0.441 370 T N 2.225 116.838 114.554 0.097 0.000 2.738 370 T HA 0.320 4.672 4.350 0.004 0.000 0.298 370 T C 0.197 174.953 174.700 0.093 0.000 0.962 370 T CA -0.400 61.768 62.100 0.114 0.000 0.972 370 T CB 1.144 70.111 68.868 0.165 0.000 0.928 370 T HN 0.110 nan 8.240 nan 0.000 0.474 371 V N 4.549 124.505 119.914 0.069 0.000 2.383 371 V HA 0.371 4.493 4.120 0.004 0.000 0.275 371 V C 0.127 176.237 176.094 0.028 0.000 1.036 371 V CA -0.642 61.684 62.300 0.043 0.000 0.889 371 V CB 1.524 33.365 31.823 0.030 0.000 0.985 371 V HN 0.643 nan 8.190 nan 0.000 0.459 372 V N 7.472 127.387 119.914 0.001 0.000 2.326 372 V HA 0.459 4.581 4.120 0.004 0.000 0.281 372 V C 0.172 176.228 176.094 -0.064 0.000 1.015 372 V CA -0.871 61.411 62.300 -0.030 0.000 0.823 372 V CB 1.338 33.121 31.823 -0.066 0.000 1.009 372 V HN 0.888 nan 8.190 nan 0.000 0.436 373 K N 6.396 126.771 120.400 -0.041 0.000 2.349 373 K HA 0.285 4.607 4.320 0.004 0.000 0.288 373 K C -0.224 176.332 176.600 -0.073 0.000 1.058 373 K CA -0.365 55.887 56.287 -0.059 0.000 0.953 373 K CB 1.283 33.766 32.500 -0.028 0.000 0.997 373 K HN 0.449 nan 8.250 nan 0.000 0.477 374 I N 0.000 120.469 120.570 -0.169 0.000 2.984 374 I HA 0.000 4.172 4.170 0.004 0.000 0.288 374 I CA 0.000 61.164 61.300 -0.227 0.000 1.566 374 I CB 0.000 37.734 38.000 -0.444 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494