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 1ift_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.948 175.900 0.080 0.000 1.272 6 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 6 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 7 P HA 0.386 nan 4.420 nan 0.000 0.269 7 P C -0.839 176.570 177.300 0.182 0.000 1.209 7 P CA 0.164 63.365 63.100 0.170 0.000 0.776 7 P CB 0.587 32.372 31.700 0.141 0.000 0.876 8 I N 2.397 123.060 120.570 0.155 0.000 2.509 8 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 8 I C -0.124 176.086 176.117 0.156 0.000 1.020 8 I CA -0.813 60.587 61.300 0.165 0.000 1.088 8 I CB 1.746 39.840 38.000 0.156 0.000 1.267 8 I HN 0.127 nan 8.210 nan 0.000 0.430 9 I N 5.160 125.843 120.570 0.188 0.000 2.465 9 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 9 I C -0.592 175.670 176.117 0.242 0.000 1.014 9 I CA -0.591 60.842 61.300 0.221 0.000 1.093 9 I CB 1.700 39.855 38.000 0.258 0.000 1.267 9 I HN 0.512 nan 8.210 nan 0.000 0.431 10 N N 5.461 124.281 118.700 0.199 0.000 2.417 10 N HA 0.601 5.341 4.740 -0.000 0.000 0.300 10 N C -1.351 174.228 175.510 0.115 0.000 1.102 10 N CA -0.376 52.753 53.050 0.131 0.000 0.886 10 N CB 2.674 41.209 38.487 0.081 0.000 1.203 10 N HN 0.396 nan 8.380 nan 0.000 0.496 11 F N 0.034 119.849 119.950 -0.224 0.000 2.635 11 F HA 0.291 4.818 4.527 -0.000 0.000 0.314 11 F C -0.903 174.745 175.800 -0.254 0.000 1.119 11 F CA -0.491 57.266 58.000 -0.404 0.000 1.000 11 F CB 1.822 40.118 39.000 -1.173 0.000 1.278 11 F HN 0.259 nan 8.300 nan 0.000 0.446 12 T N 2.535 116.464 114.554 -1.042 0.000 2.841 12 T HA 0.372 4.722 4.350 -0.000 0.000 0.283 12 T C 0.859 174.959 174.700 -1.000 0.000 1.000 12 T CA 0.240 61.891 62.100 -0.749 0.000 0.977 12 T CB 1.327 69.970 68.868 -0.374 0.000 0.979 12 T HN 0.804 nan 8.240 nan 0.000 0.446 13 T N 1.946 116.182 114.554 -0.531 0.000 2.995 13 T HA 0.223 4.572 4.350 -0.000 0.000 0.269 13 T C 1.121 175.695 174.700 -0.210 0.000 1.091 13 T CA 0.410 62.333 62.100 -0.294 0.000 1.128 13 T CB -0.282 68.533 68.868 -0.088 0.000 0.891 13 T HN 0.797 nan 8.240 nan 0.000 0.492 14 A N 1.334 124.041 122.820 -0.189 0.000 2.505 14 A HA 0.518 4.838 4.320 -0.000 0.000 0.271 14 A C 1.652 179.158 177.584 -0.130 0.000 1.112 14 A CA 0.098 52.070 52.037 -0.109 0.000 0.781 14 A CB -1.307 17.678 19.000 -0.024 0.000 1.059 14 A HN 1.371 nan 8.150 nan 0.000 0.508 15 G N 1.471 110.201 108.800 -0.117 0.000 2.203 15 G HA2 0.103 4.063 3.960 -0.000 0.000 0.263 15 G HA3 0.103 4.063 3.960 -0.000 0.000 0.263 15 G C 0.594 175.450 174.900 -0.074 0.000 1.012 15 G CA 0.532 45.578 45.100 -0.089 0.000 0.749 15 G HN 2.170 nan 8.290 nan 0.000 0.512 16 A N -0.126 122.644 122.820 -0.084 0.000 2.498 16 A HA 0.675 4.995 4.320 -0.000 0.000 0.239 16 A C 0.989 178.602 177.584 0.048 0.000 1.068 16 A CA 1.395 53.427 52.037 -0.008 0.000 0.766 16 A CB 0.293 19.331 19.000 0.064 0.000 1.003 16 A HN 1.834 nan 8.150 nan 0.000 0.497 17 T N -1.522 113.095 114.554 0.106 0.000 2.888 17 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 17 T C 1.076 175.852 174.700 0.127 0.000 1.063 17 T CA -0.030 62.113 62.100 0.071 0.000 1.010 17 T CB 0.835 69.731 68.868 0.046 0.000 1.214 17 T HN 1.598 nan 8.240 nan 0.000 0.533 18 V N -0.612 119.344 119.914 0.070 0.000 2.490 18 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 18 V C 2.344 178.534 176.094 0.161 0.000 1.061 18 V CA 2.137 64.504 62.300 0.112 0.000 1.064 18 V CB -1.196 30.648 31.823 0.036 0.000 0.670 18 V HN 0.863 nan 8.190 nan 0.000 0.461 19 Q N 2.182 122.051 119.800 0.114 0.000 2.079 19 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 19 Q C 2.409 178.502 176.000 0.155 0.000 0.974 19 Q CA 2.434 58.303 55.803 0.109 0.000 0.840 19 Q CB -0.625 28.156 28.738 0.072 0.000 0.898 19 Q HN 0.947 nan 8.270 nan 0.000 0.430 20 S N -1.011 114.808 115.700 0.199 0.000 2.382 20 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 20 S C 1.979 176.835 174.600 0.426 0.000 1.027 20 S CA 1.046 59.413 58.200 0.279 0.000 0.991 20 S CB -0.864 62.484 63.200 0.248 0.000 0.823 20 S HN 0.554 nan 8.310 nan 0.000 0.469 21 Y N 2.840 123.320 120.300 0.300 0.000 2.200 21 Y HA -0.053 4.497 4.550 -0.000 0.000 0.290 21 Y C 2.551 178.500 175.900 0.082 0.000 1.137 21 Y CA 1.837 60.032 58.100 0.158 0.000 1.163 21 Y CB -0.939 37.592 38.460 0.118 0.000 0.988 21 Y HN 0.275 nan 8.280 nan 0.000 0.518 22 T N 0.860 115.454 114.554 0.067 0.000 2.708 22 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 22 T C 1.612 176.268 174.700 -0.072 0.000 1.037 22 T CA 1.592 63.669 62.100 -0.038 0.000 1.146 22 T CB -0.319 68.578 68.868 0.048 0.000 0.865 22 T HN 0.363 nan 8.240 nan 0.000 0.435 23 N N 0.919 119.634 118.700 0.025 0.000 2.120 23 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 23 N C 1.525 177.056 175.510 0.035 0.000 1.024 23 N CA 0.795 53.871 53.050 0.043 0.000 0.852 23 N CB -0.623 37.925 38.487 0.102 0.000 1.003 23 N HN 0.360 nan 8.380 nan 0.000 0.424 24 F N 2.159 122.027 119.950 -0.136 0.000 2.069 24 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 24 F C 1.999 177.630 175.800 -0.282 0.000 1.113 24 F CA 1.140 59.014 58.000 -0.209 0.000 1.214 24 F CB -0.441 38.292 39.000 -0.445 0.000 0.978 24 F HN -0.122 nan 8.300 nan 0.000 0.474 25 I N 0.890 121.006 120.570 -0.756 0.000 2.286 25 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 25 I C 2.596 178.471 176.117 -0.403 0.000 1.115 25 I CA 1.598 62.449 61.300 -0.748 0.000 1.392 25 I CB -1.440 36.167 38.000 -0.654 0.000 1.065 25 I HN 0.271 nan 8.210 nan 0.000 0.418 26 R N 1.406 121.756 120.500 -0.251 0.000 2.081 26 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 26 R C 2.360 178.590 176.300 -0.118 0.000 1.131 26 R CA 1.726 57.744 56.100 -0.137 0.000 0.960 26 R CB -0.163 30.093 30.300 -0.073 0.000 0.856 26 R HN 0.275 nan 8.270 nan 0.000 0.436 27 A N 0.359 123.110 122.820 -0.114 0.000 1.933 27 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 27 A C 2.266 179.794 177.584 -0.094 0.000 1.175 27 A CA 1.538 53.539 52.037 -0.059 0.000 0.628 27 A CB -0.487 18.525 19.000 0.019 0.000 0.814 27 A HN 0.235 nan 8.150 nan 0.000 0.444 28 V N 0.047 119.829 119.914 -0.221 0.000 2.295 28 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 28 V C 2.639 178.652 176.094 -0.135 0.000 1.049 28 V CA 2.216 64.389 62.300 -0.213 0.000 1.024 28 V CB -0.800 30.769 31.823 -0.423 0.000 0.648 28 V HN 0.525 nan 8.190 nan 0.000 0.447 29 R N 0.121 120.532 120.500 -0.148 0.000 2.081 29 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 29 R C 2.447 178.719 176.300 -0.047 0.000 1.131 29 R CA 1.489 57.537 56.100 -0.088 0.000 0.960 29 R CB -0.848 29.401 30.300 -0.085 0.000 0.856 29 R HN 0.598 nan 8.270 nan 0.000 0.436 30 G N 0.470 109.243 108.800 -0.045 0.000 2.432 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 30 G C 1.530 176.427 174.900 -0.004 0.000 1.135 30 G CA 0.364 45.453 45.100 -0.018 0.000 0.767 30 G HN 0.141 nan 8.290 nan 0.000 0.550 31 R N -0.883 119.614 120.500 -0.005 0.000 2.161 31 R HA 0.273 4.613 4.340 -0.000 0.000 0.213 31 R C 2.240 178.548 176.300 0.012 0.000 1.055 31 R CA 0.131 56.240 56.100 0.014 0.000 0.996 31 R CB -0.459 29.857 30.300 0.028 0.000 0.901 31 R HN 0.281 nan 8.270 nan 0.000 0.456 32 L N -0.673 120.549 121.223 -0.001 0.000 2.131 32 L HA 0.093 4.432 4.340 -0.000 0.000 0.206 32 L C 0.895 177.772 176.870 0.012 0.000 1.087 32 L CA 1.481 56.324 54.840 0.005 0.000 0.767 32 L CB -0.446 41.610 42.059 -0.005 0.000 0.917 32 L HN 0.048 nan 8.230 nan 0.000 0.441 33 T N -2.447 112.114 114.554 0.011 0.000 2.918 33 T HA 0.337 4.687 4.350 -0.000 0.000 0.286 33 T C 1.062 175.769 174.700 0.012 0.000 1.026 33 T CA 0.116 62.226 62.100 0.017 0.000 1.031 33 T CB 1.416 70.297 68.868 0.022 0.000 1.046 33 T HN 0.327 nan 8.240 nan 0.000 0.479 34 T N -0.418 114.143 114.554 0.012 0.000 3.040 34 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 34 T C 1.653 176.358 174.700 0.009 0.000 1.058 34 T CA 0.785 62.889 62.100 0.007 0.000 0.988 34 T CB -0.081 68.788 68.868 0.001 0.000 0.993 34 T HN 1.323 nan 8.240 nan 0.000 0.519 35 G N 1.035 109.843 108.800 0.012 0.000 2.184 35 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 35 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 35 G C 1.160 176.066 174.900 0.011 0.000 0.975 35 G CA 0.211 45.317 45.100 0.011 0.000 0.642 35 G HN 1.110 nan 8.290 nan 0.000 0.536 36 A N -0.726 122.101 122.820 0.011 0.000 2.016 36 A HA 0.384 4.704 4.320 -0.000 0.000 0.217 36 A C 1.069 178.664 177.584 0.018 0.000 1.162 36 A CA 1.826 53.870 52.037 0.011 0.000 0.662 36 A CB 0.115 19.119 19.000 0.006 0.000 0.812 36 A HN 0.533 nan 8.150 nan 0.000 0.450 37 D N -0.411 120.006 120.400 0.028 0.000 2.473 37 D HA 0.482 5.122 4.640 -0.000 0.000 0.253 37 D C -1.572 174.743 176.300 0.027 0.000 1.233 37 D CA -0.144 53.879 54.000 0.037 0.000 0.908 37 D CB 1.487 42.334 40.800 0.079 0.000 1.170 37 D HN -0.090 nan 8.370 nan 0.000 0.558 38 V N 3.882 123.801 119.914 0.008 0.000 2.656 38 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 38 V C -0.203 175.876 176.094 -0.025 0.000 1.051 38 V CA -0.787 61.514 62.300 0.002 0.000 0.893 38 V CB 2.098 33.922 31.823 0.002 0.000 0.999 38 V HN 0.373 nan 8.190 nan 0.000 0.426 39 R N 2.483 122.973 120.500 -0.016 0.000 2.500 39 R HA 0.543 4.883 4.340 -0.000 0.000 0.299 39 R C -0.307 176.004 176.300 0.019 0.000 1.038 39 R CA -0.424 55.645 56.100 -0.053 0.000 0.903 39 R CB 0.168 30.471 30.300 0.006 0.000 1.177 39 R HN 0.868 nan 8.270 nan 0.000 0.455 40 H N 3.742 122.820 119.070 0.014 0.000 2.756 40 H HA -0.190 4.366 4.556 -0.000 0.000 0.315 40 H C -0.312 175.032 175.328 0.026 0.000 1.210 40 H CA 1.284 57.345 56.048 0.022 0.000 1.150 40 H CB -0.857 28.924 29.762 0.032 0.000 1.463 40 H HN 0.976 nan 8.280 nan 0.000 0.427 41 E N -2.840 117.395 120.200 0.058 0.000 3.253 41 E HA -0.264 4.086 4.350 -0.000 0.000 0.284 41 E C -0.254 176.382 176.600 0.061 0.000 0.958 41 E CA 1.511 57.941 56.400 0.051 0.000 0.917 41 E CB -1.961 27.771 29.700 0.053 0.000 1.466 41 E HN 0.634 nan 8.360 nan 0.000 0.455 42 I N 1.541 122.154 120.570 0.072 0.000 2.362 42 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 42 I C -2.278 173.867 176.117 0.046 0.000 0.994 42 I CA -2.550 58.789 61.300 0.066 0.000 1.158 42 I CB 1.449 39.497 38.000 0.081 0.000 1.315 42 I HN -0.240 nan 8.210 nan 0.000 0.451 43 P HA 0.108 nan 4.420 nan 0.000 0.271 43 P C -0.756 176.571 177.300 0.045 0.000 1.216 43 P CA -0.137 62.986 63.100 0.038 0.000 0.776 43 P CB 0.755 32.476 31.700 0.036 0.000 0.881 44 V N 4.357 124.300 119.914 0.048 0.000 2.483 44 V HA 0.272 4.392 4.120 -0.000 0.000 0.295 44 V C 0.608 176.758 176.094 0.094 0.000 1.035 44 V CA -0.759 61.579 62.300 0.062 0.000 0.896 44 V CB 1.283 33.142 31.823 0.059 0.000 0.986 44 V HN 0.400 nan 8.190 nan 0.000 0.447 45 L N 5.223 126.514 121.223 0.114 0.000 2.464 45 L HA 0.299 4.639 4.340 -0.000 0.000 0.264 45 L C -2.111 174.817 176.870 0.097 0.000 1.199 45 L CA -1.463 53.442 54.840 0.108 0.000 0.818 45 L CB 0.516 42.662 42.059 0.146 0.000 1.102 45 L HN 0.422 nan 8.230 nan 0.000 0.473 46 P HA -0.036 nan 4.420 nan 0.000 0.266 46 P C -0.829 176.396 177.300 -0.126 0.000 1.195 46 P CA -0.015 63.053 63.100 -0.053 0.000 0.768 46 P CB 0.295 31.953 31.700 -0.069 0.000 0.838 47 N N 2.127 120.606 118.700 -0.369 0.000 2.513 47 N HA -0.005 4.735 4.740 -0.000 0.000 0.268 47 N C 1.240 176.584 175.510 -0.277 0.000 1.180 47 N CA -0.353 52.363 53.050 -0.557 0.000 0.948 47 N CB 0.415 38.206 38.487 -1.162 0.000 1.083 47 N HN 0.289 nan 8.380 nan 0.000 0.455 48 R N 2.739 123.134 120.500 -0.175 0.000 2.148 48 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 48 R C 0.648 176.867 176.300 -0.135 0.000 1.103 48 R CA 0.746 56.768 56.100 -0.130 0.000 0.983 48 R CB -0.143 30.108 30.300 -0.081 0.000 0.874 48 R HN 0.537 nan 8.270 nan 0.000 0.451 49 V N -0.490 119.336 119.914 -0.146 0.000 2.470 49 V HA 0.477 4.597 4.120 -0.000 0.000 0.276 49 V C 0.665 176.681 176.094 -0.130 0.000 1.040 49 V CA 0.414 62.643 62.300 -0.118 0.000 1.008 49 V CB 0.616 32.388 31.823 -0.086 0.000 0.990 49 V HN 0.543 nan 8.190 nan 0.000 0.477 50 G N 3.731 112.469 108.800 -0.103 0.000 2.195 50 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 50 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 50 G C -0.153 174.686 174.900 -0.102 0.000 0.984 50 G CA 0.138 45.181 45.100 -0.095 0.000 0.633 50 G HN 1.467 nan 8.290 nan 0.000 0.525 51 L N 2.940 124.091 121.223 -0.120 0.000 2.418 51 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 51 L C -1.550 175.251 176.870 -0.115 0.000 1.135 51 L CA -1.738 53.029 54.840 -0.122 0.000 0.870 51 L CB 0.134 42.106 42.059 -0.144 0.000 1.154 51 L HN 0.003 nan 8.230 nan 0.000 0.462 52 P HA 0.113 nan 4.420 nan 0.000 0.271 52 P C 0.723 177.958 177.300 -0.107 0.000 1.216 52 P CA -0.324 62.721 63.100 -0.090 0.000 0.776 52 P CB 0.507 32.168 31.700 -0.065 0.000 0.881 53 I N 0.875 121.363 120.570 -0.136 0.000 2.423 53 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 53 I C 1.678 177.807 176.117 0.020 0.000 1.151 53 I CA 1.435 62.642 61.300 -0.155 0.000 1.421 53 I CB -1.588 36.194 38.000 -0.364 0.000 1.079 53 I HN 0.323 nan 8.210 nan 0.000 0.431 54 N N 1.532 120.236 118.700 0.007 0.000 2.520 54 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 54 N C 1.230 176.849 175.510 0.183 0.000 1.068 54 N CA 1.027 54.114 53.050 0.062 0.000 0.911 54 N CB -0.387 38.076 38.487 -0.040 0.000 0.961 54 N HN 0.669 nan 8.380 nan 0.000 0.446 55 Q N -0.880 118.984 119.800 0.107 0.000 2.135 55 Q HA 0.265 4.605 4.340 -0.000 0.000 0.222 55 Q C 0.889 176.861 176.000 -0.046 0.000 0.808 55 Q CA -0.350 55.496 55.803 0.072 0.000 1.049 55 Q CB 0.888 29.627 28.738 0.001 0.000 1.168 55 Q HN 0.055 nan 8.270 nan 0.000 0.483 56 R N -0.068 120.335 120.500 -0.160 0.000 2.210 56 R HA 0.144 4.484 4.340 -0.000 0.000 0.203 56 R C -0.617 175.129 176.300 -0.923 0.000 1.010 56 R CA 0.908 56.658 56.100 -0.583 0.000 1.008 56 R CB 0.448 30.269 30.300 -0.798 0.000 0.923 56 R HN -0.041 nan 8.270 nan 0.000 0.469 57 F N -0.442 119.237 119.950 -0.451 0.000 2.603 57 F HA 0.455 4.982 4.527 -0.000 0.000 0.317 57 F C -0.082 175.518 175.800 -0.332 0.000 1.066 57 F CA -1.573 56.115 58.000 -0.520 0.000 0.941 57 F CB 1.522 39.978 39.000 -0.905 0.000 1.291 57 F HN -0.181 nan 8.300 nan 0.000 0.472 58 I N 0.027 120.639 120.570 0.070 0.000 2.892 58 I HA 0.772 4.942 4.170 -0.000 0.000 0.306 58 I C -1.745 174.450 176.117 0.131 0.000 1.078 58 I CA -1.028 60.343 61.300 0.118 0.000 1.032 58 I CB 2.450 40.512 38.000 0.104 0.000 1.229 58 I HN 0.392 nan 8.210 nan 0.000 0.435 59 L N 4.360 125.687 121.223 0.174 0.000 2.346 59 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 59 L C -0.838 176.162 176.870 0.217 0.000 1.007 59 L CA -1.146 53.814 54.840 0.201 0.000 0.818 59 L CB 2.123 44.327 42.059 0.242 0.000 1.284 59 L HN 0.390 nan 8.230 nan 0.000 0.424 60 V N 1.758 121.816 119.914 0.240 0.000 2.376 60 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 60 V C -0.219 176.012 176.094 0.228 0.000 1.015 60 V CA -0.528 61.932 62.300 0.266 0.000 0.834 60 V CB 1.556 33.569 31.823 0.317 0.000 1.001 60 V HN 0.732 nan 8.190 nan 0.000 0.428 61 E N 5.116 125.430 120.200 0.190 0.000 2.130 61 E HA 0.530 4.880 4.350 -0.000 0.000 0.284 61 E C -1.183 175.470 176.600 0.089 0.000 1.018 61 E CA -0.413 56.070 56.400 0.137 0.000 0.817 61 E CB 0.851 30.622 29.700 0.118 0.000 1.078 61 E HN 0.608 nan 8.360 nan 0.000 0.396 62 L N 3.199 124.465 121.223 0.072 0.000 2.307 62 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 62 L C -0.202 176.657 176.870 -0.020 0.000 1.023 62 L CA -0.628 54.229 54.840 0.027 0.000 0.810 62 L CB 1.897 43.991 42.059 0.059 0.000 1.231 62 L HN 0.452 nan 8.230 nan 0.000 0.423 63 S N 1.635 117.286 115.700 -0.081 0.000 2.599 63 S HA 0.660 5.130 4.470 -0.000 0.000 0.294 63 S C -0.931 173.594 174.600 -0.125 0.000 1.094 63 S CA -0.846 57.293 58.200 -0.102 0.000 0.931 63 S CB 2.110 65.245 63.200 -0.108 0.000 1.093 63 S HN 0.790 nan 8.310 nan 0.000 0.488 64 N N -0.457 118.179 118.700 -0.106 0.000 2.761 64 N HA 0.305 5.045 4.740 -0.000 0.000 0.283 64 N C 0.251 175.739 175.510 -0.037 0.000 1.377 64 N CA -0.684 52.321 53.050 -0.074 0.000 0.791 64 N CB -0.151 38.308 38.487 -0.047 0.000 1.540 64 N HN 0.605 nan 8.380 nan 0.000 0.539 65 H N 0.052 119.063 119.070 -0.098 0.000 2.387 65 H HA 0.110 4.666 4.556 -0.000 0.000 0.299 65 H C 1.393 176.677 175.328 -0.073 0.000 1.099 65 H CA 2.471 58.471 56.048 -0.081 0.000 1.315 65 H CB -0.356 29.368 29.762 -0.063 0.000 1.380 65 H HN 0.697 nan 8.280 nan 0.000 0.513 66 A N 0.183 122.924 122.820 -0.132 0.000 2.255 66 A HA -0.005 4.315 4.320 -0.000 0.000 0.206 66 A C 0.708 178.174 177.584 -0.198 0.000 1.193 66 A CA 0.898 52.822 52.037 -0.188 0.000 0.794 66 A CB -0.210 18.738 19.000 -0.087 0.000 0.794 66 A HN 0.568 nan 8.150 nan 0.000 0.481 67 E N -1.830 118.258 120.200 -0.187 0.000 2.971 67 E HA -0.193 4.157 4.350 -0.000 0.000 0.278 67 E C -0.501 175.961 176.600 -0.230 0.000 1.009 67 E CA 0.825 57.119 56.400 -0.177 0.000 0.862 67 E CB -2.124 27.480 29.700 -0.160 0.000 1.436 67 E HN 0.694 nan 8.360 nan 0.000 0.434 68 L N 0.263 121.317 121.223 -0.282 0.000 2.343 68 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 68 L C 0.694 177.405 176.870 -0.266 0.000 1.056 68 L CA -0.433 54.130 54.840 -0.463 0.000 0.804 68 L CB 1.698 43.366 42.059 -0.651 0.000 1.203 68 L HN -0.150 nan 8.230 nan 0.000 0.440 69 S N 1.172 116.750 115.700 -0.204 0.000 2.599 69 S HA 0.784 5.254 4.470 -0.000 0.000 0.294 69 S C -0.911 173.751 174.600 0.103 0.000 1.094 69 S CA -0.629 57.550 58.200 -0.035 0.000 0.931 69 S CB 2.731 65.922 63.200 -0.015 0.000 1.093 69 S HN 0.305 nan 8.310 nan 0.000 0.488 70 V N 1.400 121.371 119.914 0.094 0.000 2.969 70 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 70 V C -1.181 174.988 176.094 0.125 0.000 1.192 70 V CA -0.412 61.972 62.300 0.141 0.000 0.962 70 V CB 2.692 34.581 31.823 0.110 0.000 1.045 70 V HN 0.974 nan 8.190 nan 0.000 0.428 71 T N 6.442 121.076 114.554 0.134 0.000 2.791 71 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 71 T C -0.487 174.392 174.700 0.299 0.000 0.999 71 T CA -0.257 61.956 62.100 0.188 0.000 0.952 71 T CB 0.783 69.766 68.868 0.191 0.000 0.938 71 T HN 0.386 nan 8.240 nan 0.000 0.444 72 L N 2.428 123.831 121.223 0.301 0.000 2.357 72 L HA 0.766 5.106 4.340 -0.000 0.000 0.273 72 L C 0.469 177.533 176.870 0.322 0.000 1.080 72 L CA -1.043 53.993 54.840 0.326 0.000 0.803 72 L CB 1.034 43.239 42.059 0.243 0.000 1.174 72 L HN 0.633 nan 8.230 nan 0.000 0.443 73 A N 3.481 126.467 122.820 0.278 0.000 2.288 73 A HA 0.733 5.053 4.320 -0.000 0.000 0.320 73 A C -0.938 176.726 177.584 0.135 0.000 1.217 73 A CA -0.435 51.661 52.037 0.099 0.000 0.840 73 A CB 0.825 19.710 19.000 -0.192 0.000 1.179 73 A HN 0.464 nan 8.150 nan 0.000 0.504 74 L N 2.132 123.451 121.223 0.160 0.000 2.329 74 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 74 L C -0.047 176.995 176.870 0.287 0.000 1.014 74 L CA -0.228 54.726 54.840 0.190 0.000 0.814 74 L CB 1.716 43.847 42.059 0.121 0.000 1.257 74 L HN 0.720 nan 8.230 nan 0.000 0.424 75 D N 2.119 122.697 120.400 0.297 0.000 2.312 75 D HA 0.052 4.692 4.640 -0.000 0.000 0.252 75 D C 0.905 177.241 176.300 0.060 0.000 1.150 75 D CA 0.050 54.169 54.000 0.198 0.000 0.870 75 D CB 1.795 42.726 40.800 0.219 0.000 1.153 75 D HN 0.284 nan 8.370 nan 0.000 0.457 76 V N 3.627 123.503 119.914 -0.062 0.000 2.759 76 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 76 V C 2.350 178.443 176.094 -0.002 0.000 1.080 76 V CA 2.409 64.685 62.300 -0.040 0.000 1.101 76 V CB -0.432 31.333 31.823 -0.097 0.000 0.698 76 V HN 0.814 nan 8.190 nan 0.000 0.477 77 T N -1.384 113.163 114.554 -0.012 0.000 3.088 77 T HA -0.032 4.318 4.350 -0.000 0.000 0.259 77 T C 1.113 175.900 174.700 0.144 0.000 1.122 77 T CA 1.117 63.239 62.100 0.036 0.000 1.095 77 T CB -0.210 68.650 68.868 -0.014 0.000 0.930 77 T HN 0.654 nan 8.240 nan 0.000 0.508 78 N N 0.114 118.926 118.700 0.185 0.000 2.036 78 N HA 0.374 5.114 4.740 -0.000 0.000 0.228 78 N C 0.929 176.556 175.510 0.195 0.000 1.368 78 N CA 0.316 53.562 53.050 0.327 0.000 0.846 78 N CB 0.034 38.693 38.487 0.286 0.000 1.145 78 N HN 0.478 nan 8.380 nan 0.000 0.502 79 A N -0.899 121.996 122.820 0.126 0.000 2.861 79 A HA -0.267 4.053 4.320 -0.000 0.000 0.261 79 A C -0.407 177.220 177.584 0.072 0.000 1.351 79 A CA 0.978 53.043 52.037 0.046 0.000 0.904 79 A CB -2.795 16.167 19.000 -0.062 0.000 1.076 79 A HN 0.583 nan 8.150 nan 0.000 0.729 80 Y N -0.860 119.446 120.300 0.009 0.000 2.376 80 Y HA 0.496 5.046 4.550 -0.000 0.000 0.325 80 Y C 0.665 176.632 175.900 0.112 0.000 1.199 80 Y CA -0.088 58.027 58.100 0.025 0.000 1.206 80 Y CB 1.323 39.787 38.460 0.007 0.000 1.229 80 Y HN 0.242 nan 8.280 nan 0.000 0.480 81 V N 6.312 126.139 119.914 -0.144 0.000 2.521 81 V HA 0.005 4.125 4.120 -0.000 0.000 0.286 81 V C 0.779 177.077 176.094 0.340 0.000 1.034 81 V CA 0.486 62.839 62.300 0.089 0.000 1.045 81 V CB 0.549 32.401 31.823 0.049 0.000 0.974 81 V HN 0.814 nan 8.190 nan 0.000 0.480 82 V N 2.088 122.194 119.914 0.321 0.000 3.565 82 V HA 0.736 4.856 4.120 -0.000 0.000 0.260 82 V C 0.762 177.019 176.094 0.272 0.000 1.231 82 V CA 1.029 63.559 62.300 0.384 0.000 1.100 82 V CB -0.108 31.898 31.823 0.306 0.000 0.807 82 V HN 1.075 nan 8.190 nan 0.000 0.454 83 G N -0.288 108.591 108.800 0.133 0.000 2.321 83 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 83 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 83 G C -1.677 173.350 174.900 0.212 0.000 1.287 83 G CA -0.139 44.935 45.100 -0.043 0.000 0.846 83 G HN 1.148 nan 8.290 nan 0.000 0.508 84 Y N -1.234 119.012 120.300 -0.090 0.000 2.638 84 Y HA 0.879 5.428 4.550 -0.000 0.000 0.335 84 Y C -0.917 174.764 175.900 -0.366 0.000 1.155 84 Y CA -1.544 56.542 58.100 -0.022 0.000 1.046 84 Y CB 1.578 40.085 38.460 0.078 0.000 1.303 84 Y HN 0.722 nan 8.280 nan 0.000 0.460 85 R N 2.282 122.433 120.500 -0.582 0.000 2.480 85 R HA 0.887 5.227 4.340 -0.000 0.000 0.306 85 R C -1.853 174.291 176.300 -0.259 0.000 0.958 85 R CA -0.822 54.794 56.100 -0.807 0.000 0.861 85 R CB 1.582 31.038 30.300 -1.407 0.000 1.171 85 R HN 1.119 nan 8.270 nan 0.000 0.445 86 A N 3.209 125.906 122.820 -0.204 0.000 2.357 86 A HA 0.614 4.934 4.320 -0.000 0.000 0.295 86 A C 0.553 178.058 177.584 -0.130 0.000 1.121 86 A CA 0.054 52.055 52.037 -0.059 0.000 0.742 86 A CB 1.323 20.297 19.000 -0.043 0.000 1.181 86 A HN 1.051 nan 8.150 nan 0.000 0.454 87 G N 3.164 111.945 108.800 -0.033 0.000 2.646 87 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.324 87 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.324 87 G C 0.908 175.766 174.900 -0.071 0.000 1.195 87 G CA 1.154 46.242 45.100 -0.020 0.000 0.976 87 G HN 1.720 nan 8.290 nan 0.000 0.546 88 N N 0.996 119.649 118.700 -0.078 0.000 2.299 88 N HA 0.253 4.993 4.740 -0.000 0.000 0.187 88 N C 0.539 175.969 175.510 -0.134 0.000 1.099 88 N CA 1.204 54.203 53.050 -0.084 0.000 0.867 88 N CB 0.420 38.878 38.487 -0.049 0.000 0.974 88 N HN 0.564 nan 8.380 nan 0.000 0.477 89 S N -0.243 115.356 115.700 -0.169 0.000 2.566 89 S HA 0.827 5.297 4.470 -0.000 0.000 0.298 89 S C -0.790 173.513 174.600 -0.496 0.000 1.083 89 S CA -0.759 57.272 58.200 -0.281 0.000 0.978 89 S CB 2.048 65.179 63.200 -0.116 0.000 1.073 89 S HN 0.473 nan 8.310 nan 0.000 0.491 90 A N 1.600 123.992 122.820 -0.713 0.000 2.386 90 A HA 0.844 5.164 4.320 -0.000 0.000 0.311 90 A C -1.920 174.948 177.584 -1.192 0.000 1.068 90 A CA -0.595 50.933 52.037 -0.847 0.000 0.743 90 A CB 0.786 19.500 19.000 -0.478 0.000 1.258 90 A HN 0.721 nan 8.150 nan 0.000 0.429 91 Y N 0.013 119.723 120.300 -0.983 0.000 2.442 91 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 91 Y C -0.902 174.322 175.900 -1.127 0.000 0.976 91 Y CA -0.678 56.856 58.100 -0.943 0.000 1.040 91 Y CB 2.060 39.978 38.460 -0.903 0.000 1.228 91 Y HN 0.579 nan 8.280 nan 0.000 0.451 92 F N 1.946 121.645 119.950 -0.418 0.000 2.551 92 F HA 0.552 5.079 4.527 -0.000 0.000 0.316 92 F C -0.627 175.090 175.800 -0.137 0.000 1.089 92 F CA -1.214 56.654 58.000 -0.221 0.000 0.915 92 F CB 1.110 40.040 39.000 -0.115 0.000 1.186 92 F HN 0.235 nan 8.300 nan 0.000 0.456 93 F N 0.949 121.059 119.950 0.266 0.000 2.444 93 F HA 0.098 4.625 4.527 -0.000 0.000 0.331 93 F C 1.192 177.101 175.800 0.181 0.000 1.167 93 F CA -0.313 57.814 58.000 0.212 0.000 1.262 93 F CB 0.148 39.229 39.000 0.135 0.000 1.196 93 F HN 0.425 nan 8.300 nan 0.000 0.583 94 H N 3.461 122.698 119.070 0.278 0.000 3.107 94 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 94 H C -2.174 173.243 175.328 0.149 0.000 0.981 94 H CA -1.387 54.760 56.048 0.165 0.000 1.443 94 H CB 0.441 30.278 29.762 0.126 0.000 1.479 94 H HN 0.203 nan 8.280 nan 0.000 0.564 95 P HA -0.017 nan 4.420 nan 0.000 0.271 95 P C -0.073 177.002 177.300 -0.375 0.000 1.216 95 P CA -0.055 62.902 63.100 -0.239 0.000 0.771 95 P CB 0.513 32.105 31.700 -0.180 0.000 0.864 96 D N 0.846 121.151 120.400 -0.158 0.000 2.325 96 D HA 0.025 4.665 4.640 -0.000 0.000 0.225 96 D C -0.118 176.141 176.300 -0.068 0.000 1.096 96 D CA -0.209 53.727 54.000 -0.107 0.000 0.844 96 D CB -0.512 40.265 40.800 -0.039 0.000 0.925 96 D HN 0.447 nan 8.370 nan 0.000 0.513 97 N N -2.365 116.290 118.700 -0.076 0.000 3.185 97 N HA -0.002 4.738 4.740 -0.000 0.000 0.238 97 N C 0.076 175.561 175.510 -0.041 0.000 1.451 97 N CA -0.869 52.156 53.050 -0.042 0.000 0.888 97 N CB 0.704 39.177 38.487 -0.024 0.000 1.413 97 N HN -0.226 nan 8.380 nan 0.000 0.511 98 Q N -0.080 119.705 119.800 -0.024 0.000 2.123 98 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 98 Q C 0.560 176.552 176.000 -0.013 0.000 0.966 98 Q CA 1.899 57.691 55.803 -0.019 0.000 0.845 98 Q CB -0.092 28.640 28.738 -0.010 0.000 0.907 98 Q HN 0.733 nan 8.270 nan 0.000 0.439 99 E N 0.800 120.993 120.200 -0.012 0.000 2.077 99 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 99 E C 1.701 178.304 176.600 0.005 0.000 0.989 99 E CA 1.500 57.896 56.400 -0.007 0.000 0.800 99 E CB -0.134 29.556 29.700 -0.017 0.000 0.746 99 E HN 0.346 nan 8.360 nan 0.000 0.452 100 D N -0.076 120.325 120.400 0.002 0.000 2.117 100 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 100 D C 1.830 178.136 176.300 0.011 0.000 0.987 100 D CA 1.426 55.441 54.000 0.025 0.000 0.829 100 D CB -0.377 40.434 40.800 0.018 0.000 0.961 100 D HN 0.205 nan 8.370 nan 0.000 0.460 101 A N 0.897 123.699 122.820 -0.030 0.000 1.902 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 101 A C 2.122 179.673 177.584 -0.055 0.000 1.181 101 A CA 1.369 53.369 52.037 -0.063 0.000 0.623 101 A CB -0.357 18.606 19.000 -0.061 0.000 0.818 101 A HN 0.061 nan 8.150 nan 0.000 0.443 102 E N -0.096 120.100 120.200 -0.008 0.000 2.107 102 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 102 E C 2.296 178.972 176.600 0.125 0.000 0.982 102 E CA 1.031 57.448 56.400 0.028 0.000 0.809 102 E CB -0.266 29.459 29.700 0.042 0.000 0.756 102 E HN 0.497 nan 8.360 nan 0.000 0.459 103 A N 1.823 124.733 122.820 0.149 0.000 1.902 103 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 103 A C 2.265 180.070 177.584 0.368 0.000 1.181 103 A CA 1.524 53.739 52.037 0.296 0.000 0.623 103 A CB -0.922 18.203 19.000 0.208 0.000 0.818 103 A HN 0.450 nan 8.150 nan 0.000 0.443 104 I N -1.255 119.363 120.570 0.079 0.000 2.916 104 I HA -0.126 4.044 4.170 -0.000 0.000 0.267 104 I C 1.989 177.846 176.117 -0.434 0.000 1.263 104 I CA 1.744 62.868 61.300 -0.294 0.000 1.471 104 I CB -1.055 36.628 38.000 -0.528 0.000 1.089 104 I HN 0.330 nan 8.210 nan 0.000 0.468 105 T N -1.992 112.406 114.554 -0.261 0.000 2.962 105 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 105 T C 1.655 176.128 174.700 -0.380 0.000 1.088 105 T CA 1.103 62.993 62.100 -0.350 0.000 1.127 105 T CB -0.797 67.879 68.868 -0.320 0.000 0.883 105 T HN 0.539 nan 8.240 nan 0.000 0.493 106 H N 0.437 119.482 119.070 -0.043 0.000 2.555 106 H HA 0.347 4.903 4.556 -0.000 0.000 0.269 106 H C 0.585 175.951 175.328 0.063 0.000 0.988 106 H CA 0.166 56.252 56.048 0.064 0.000 1.178 106 H CB 0.121 30.014 29.762 0.218 0.000 1.373 106 H HN 0.378 nan 8.280 nan 0.000 0.588 107 L N 0.767 121.951 121.223 -0.065 0.000 2.325 107 L HA 0.102 4.442 4.340 -0.000 0.000 0.279 107 L C 0.019 176.870 176.870 -0.032 0.000 1.054 107 L CA -0.708 53.991 54.840 -0.235 0.000 0.804 107 L CB 0.659 42.360 42.059 -0.596 0.000 1.200 107 L HN 0.018 nan 8.230 nan 0.000 0.436 108 F N 0.332 120.357 119.950 0.125 0.000 2.907 108 F HA -0.254 4.273 4.527 -0.000 0.000 0.244 108 F C 1.746 177.566 175.800 0.033 0.000 1.007 108 F CA 0.915 58.957 58.000 0.071 0.000 0.872 108 F CB -2.511 36.519 39.000 0.049 0.000 0.767 108 F HN 0.679 nan 8.300 nan 0.000 0.837 109 T N -3.103 111.540 114.554 0.149 0.000 2.881 109 T HA -0.191 4.158 4.350 -0.000 0.000 0.270 109 T C 1.413 176.136 174.700 0.037 0.000 1.068 109 T CA 1.288 63.419 62.100 0.053 0.000 1.131 109 T CB -0.136 68.737 68.868 0.007 0.000 0.871 109 T HN 0.590 nan 8.240 nan 0.000 0.479 110 D N 2.194 122.631 120.400 0.061 0.000 2.328 110 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 110 D C 0.868 177.172 176.300 0.007 0.000 1.066 110 D CA -0.224 53.793 54.000 0.029 0.000 0.861 110 D CB -0.527 40.294 40.800 0.036 0.000 0.912 110 D HN 0.512 nan 8.370 nan 0.000 0.521 111 V N -1.662 118.253 119.914 0.002 0.000 2.834 111 V HA 0.200 4.320 4.120 -0.000 0.000 0.301 111 V C 0.998 177.040 176.094 -0.088 0.000 1.066 111 V CA -0.474 61.788 62.300 -0.063 0.000 1.052 111 V CB 1.524 33.271 31.823 -0.127 0.000 1.021 111 V HN -0.205 nan 8.190 nan 0.000 0.480 112 Q N 1.507 121.245 119.800 -0.104 0.000 2.212 112 Q HA 0.215 4.555 4.340 -0.000 0.000 0.199 112 Q C 0.201 176.095 176.000 -0.177 0.000 0.950 112 Q CA 1.111 56.849 55.803 -0.109 0.000 0.863 112 Q CB -0.051 28.641 28.738 -0.076 0.000 0.944 112 Q HN 0.843 nan 8.270 nan 0.000 0.465 113 N N 1.524 120.076 118.700 -0.248 0.000 2.518 113 N HA 0.279 5.019 4.740 -0.000 0.000 0.254 113 N C -1.062 174.011 175.510 -0.729 0.000 0.979 113 N CA -0.196 52.571 53.050 -0.471 0.000 0.930 113 N CB 1.387 39.689 38.487 -0.308 0.000 1.152 113 N HN 0.067 nan 8.380 nan 0.000 0.505 114 R N 2.144 122.218 120.500 -0.709 0.000 2.295 114 R HA 0.414 4.754 4.340 -0.000 0.000 0.324 114 R C -0.934 174.919 176.300 -0.744 0.000 0.968 114 R CA -0.497 55.278 56.100 -0.542 0.000 0.837 114 R CB 0.970 31.172 30.300 -0.165 0.000 1.133 114 R HN 0.457 nan 8.270 nan 0.000 0.450 115 Y N 0.049 120.153 120.300 -0.326 0.000 2.485 115 Y HA 0.384 4.934 4.550 -0.000 0.000 0.345 115 Y C 0.221 175.993 175.900 -0.212 0.000 0.998 115 Y CA -0.947 56.996 58.100 -0.262 0.000 1.059 115 Y CB 2.496 40.760 38.460 -0.327 0.000 1.234 115 Y HN 0.363 nan 8.280 nan 0.000 0.461 116 T N 3.873 118.460 114.554 0.056 0.000 2.815 116 T HA 0.440 4.790 4.350 -0.000 0.000 0.289 116 T C -0.568 174.174 174.700 0.070 0.000 1.000 116 T CA -0.706 61.429 62.100 0.058 0.000 0.958 116 T CB 0.028 68.970 68.868 0.124 0.000 0.944 116 T HN 0.197 nan 8.240 nan 0.000 0.442 117 F N 1.429 121.410 119.950 0.052 0.000 2.535 117 F HA 0.371 4.898 4.527 -0.000 0.000 0.332 117 F C 1.575 177.310 175.800 -0.109 0.000 1.208 117 F CA -0.911 56.981 58.000 -0.181 0.000 1.330 117 F CB 0.313 38.807 39.000 -0.843 0.000 1.167 117 F HN 0.651 nan 8.300 nan 0.000 0.597 118 A N 1.569 124.465 122.820 0.127 0.000 2.238 118 A HA 0.227 4.547 4.320 -0.000 0.000 0.210 118 A C -0.017 177.618 177.584 0.085 0.000 1.179 118 A CA 0.097 52.170 52.037 0.059 0.000 0.827 118 A CB -0.964 18.121 19.000 0.141 0.000 0.856 118 A HN 0.515 nan 8.150 nan 0.000 0.488 119 F N -2.877 117.210 119.950 0.229 0.000 2.538 119 F HA 0.811 5.338 4.527 -0.000 0.000 0.325 119 F C 0.475 176.454 175.800 0.298 0.000 1.066 119 F CA -1.317 56.787 58.000 0.172 0.000 0.946 119 F CB 0.512 39.561 39.000 0.081 0.000 1.199 119 F HN -0.009 nan 8.300 nan 0.000 0.473 120 G N -0.357 108.629 108.800 0.309 0.000 2.535 120 G HA2 0.432 4.392 3.960 -0.000 0.000 0.303 120 G HA3 0.432 4.392 3.960 -0.000 0.000 0.303 120 G C 0.433 175.166 174.900 -0.278 0.000 1.237 120 G CA -0.688 44.477 45.100 0.108 0.000 0.986 120 G HN 1.143 nan 8.290 nan 0.000 0.494 121 G N -1.182 107.083 108.800 -0.892 0.000 3.314 121 G HA2 0.132 4.092 3.960 -0.000 0.000 0.238 121 G HA3 0.132 4.092 3.960 -0.000 0.000 0.238 121 G C 0.553 175.145 174.900 -0.514 0.000 1.184 121 G CA -0.186 44.040 45.100 -1.456 0.000 0.806 121 G HN 0.843 nan 8.290 nan 0.000 0.536 122 N N -1.484 117.017 118.700 -0.332 0.000 2.482 122 N HA 0.126 4.866 4.740 -0.000 0.000 0.260 122 N C 0.745 176.168 175.510 -0.145 0.000 1.236 122 N CA -0.577 52.306 53.050 -0.279 0.000 0.938 122 N CB 0.733 39.107 38.487 -0.188 0.000 1.128 122 N HN 0.012 nan 8.380 nan 0.000 0.448 123 Y N 0.189 120.504 120.300 0.026 0.000 2.207 123 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 123 Y C 1.457 177.365 175.900 0.014 0.000 1.156 123 Y CA 1.377 59.501 58.100 0.040 0.000 1.182 123 Y CB -0.608 37.887 38.460 0.058 0.000 0.979 123 Y HN 0.675 nan 8.280 nan 0.000 0.521 124 D N -0.718 119.777 120.400 0.159 0.000 2.092 124 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 124 D C 2.268 178.598 176.300 0.051 0.000 0.994 124 D CA 1.629 55.682 54.000 0.088 0.000 0.828 124 D CB -0.128 40.708 40.800 0.060 0.000 0.963 124 D HN 0.030 nan 8.370 nan 0.000 0.450 125 R N 0.129 120.648 120.500 0.033 0.000 2.083 125 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 125 R C 1.865 178.147 176.300 -0.030 0.000 1.137 125 R CA 0.983 57.087 56.100 0.007 0.000 0.951 125 R CB -0.660 29.662 30.300 0.036 0.000 0.851 125 R HN 0.093 nan 8.270 nan 0.000 0.434 126 L N 1.013 122.240 121.223 0.008 0.000 2.046 126 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 126 L C 2.028 178.916 176.870 0.030 0.000 1.077 126 L CA 1.848 56.701 54.840 0.023 0.000 0.747 126 L CB -0.752 41.375 42.059 0.113 0.000 0.896 126 L HN 0.310 nan 8.230 nan 0.000 0.432 127 E N -1.205 119.032 120.200 0.062 0.000 2.077 127 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 127 E C 2.162 178.761 176.600 -0.001 0.000 0.989 127 E CA 1.082 57.504 56.400 0.038 0.000 0.800 127 E CB -0.080 29.647 29.700 0.046 0.000 0.746 127 E HN 0.566 nan 8.360 nan 0.000 0.452 128 Q N 0.095 119.888 119.800 -0.012 0.000 2.050 128 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 128 Q C 2.075 178.036 176.000 -0.065 0.000 0.980 128 Q CA 1.036 56.819 55.803 -0.032 0.000 0.840 128 Q CB 0.011 28.732 28.738 -0.028 0.000 0.898 128 Q HN 0.154 nan 8.270 nan 0.000 0.424 129 L N -0.149 121.006 121.223 -0.113 0.000 2.093 129 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 129 L C 2.107 178.912 176.870 -0.109 0.000 1.085 129 L CA 1.765 56.504 54.840 -0.170 0.000 0.755 129 L CB -1.192 40.660 42.059 -0.345 0.000 0.904 129 L HN 0.175 nan 8.230 nan 0.000 0.435 130 A N -1.273 121.507 122.820 -0.066 0.000 2.119 130 A HA 0.303 4.623 4.320 -0.000 0.000 0.216 130 A C 1.798 179.366 177.584 -0.027 0.000 1.152 130 A CA 0.860 52.876 52.037 -0.036 0.000 0.708 130 A CB -0.607 18.390 19.000 -0.006 0.000 0.805 130 A HN 0.525 nan 8.150 nan 0.000 0.460 131 G N -1.042 107.742 108.800 -0.027 0.000 2.179 131 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 131 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 131 G C -0.133 174.760 174.900 -0.013 0.000 1.010 131 G CA 0.408 45.496 45.100 -0.020 0.000 0.736 131 G HN 0.564 nan 8.290 nan 0.000 0.513 132 N N -1.086 117.608 118.700 -0.009 0.000 2.396 132 N HA 0.545 5.285 4.740 -0.000 0.000 0.275 132 N C -0.192 175.315 175.510 -0.004 0.000 1.218 132 N CA -0.669 52.376 53.050 -0.007 0.000 0.812 132 N CB 1.749 40.232 38.487 -0.006 0.000 1.592 132 N HN 0.100 nan 8.380 nan 0.000 0.480 133 L N 1.413 122.630 121.223 -0.010 0.000 2.416 133 L HA 0.435 4.775 4.340 -0.000 0.000 0.262 133 L C 2.070 178.921 176.870 -0.032 0.000 1.093 133 L CA -0.581 54.249 54.840 -0.017 0.000 0.801 133 L CB 1.079 43.126 42.059 -0.020 0.000 1.191 133 L HN 0.449 nan 8.230 nan 0.000 0.459 134 R N 0.586 121.048 120.500 -0.063 0.000 2.103 134 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 134 R C 1.768 178.026 176.300 -0.069 0.000 1.142 134 R CA 1.679 57.720 56.100 -0.098 0.000 0.960 134 R CB -0.100 30.077 30.300 -0.205 0.000 0.858 134 R HN 0.639 nan 8.270 nan 0.000 0.439 135 E N 0.140 120.306 120.200 -0.058 0.000 2.401 135 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 135 E C 0.297 176.879 176.600 -0.028 0.000 1.023 135 E CA 1.146 57.522 56.400 -0.040 0.000 0.859 135 E CB -0.331 29.350 29.700 -0.032 0.000 0.780 135 E HN 0.529 nan 8.360 nan 0.000 0.523 136 N N 0.072 118.757 118.700 -0.026 0.000 2.200 136 N HA 0.258 4.998 4.740 -0.000 0.000 0.224 136 N C -0.416 175.085 175.510 -0.015 0.000 1.179 136 N CA -0.147 52.893 53.050 -0.018 0.000 0.877 136 N CB 0.882 39.361 38.487 -0.015 0.000 1.072 136 N HN 0.025 nan 8.380 nan 0.000 0.519 137 I N 1.478 122.037 120.570 -0.018 0.000 2.355 137 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 137 I C -0.096 176.014 176.117 -0.011 0.000 0.999 137 I CA -0.636 60.658 61.300 -0.011 0.000 1.163 137 I CB 1.309 39.307 38.000 -0.004 0.000 1.316 137 I HN 0.008 nan 8.210 nan 0.000 0.454 138 E N 6.473 126.668 120.200 -0.009 0.000 2.392 138 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 138 E C -0.896 175.700 176.600 -0.007 0.000 1.024 138 E CA -0.164 56.230 56.400 -0.010 0.000 0.903 138 E CB 1.124 30.819 29.700 -0.009 0.000 0.963 138 E HN 0.423 nan 8.360 nan 0.000 0.432 139 L N 1.447 122.663 121.223 -0.011 0.000 2.342 139 L HA 0.782 5.122 4.340 -0.000 0.000 0.271 139 L C 0.406 177.262 176.870 -0.024 0.000 1.008 139 L CA -0.516 54.317 54.840 -0.012 0.000 0.818 139 L CB 1.974 44.026 42.059 -0.013 0.000 1.296 139 L HN 0.784 nan 8.230 nan 0.000 0.427 140 G N 0.632 109.414 108.800 -0.029 0.000 2.341 140 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.293 140 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.293 140 G C -0.335 174.544 174.900 -0.034 0.000 1.298 140 G CA -0.355 44.717 45.100 -0.047 0.000 0.868 140 G HN 0.571 nan 8.290 nan 0.000 0.540 141 N N -0.429 118.248 118.700 -0.038 0.000 2.216 141 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 141 N C 2.260 177.770 175.510 0.000 0.000 1.017 141 N CA 1.967 55.014 53.050 -0.006 0.000 0.861 141 N CB -0.221 38.259 38.487 -0.011 0.000 0.986 141 N HN 0.663 nan 8.380 nan 0.000 0.428 142 G N 1.550 110.343 108.800 -0.010 0.000 2.433 142 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 142 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 142 G C -0.823 174.078 174.900 0.002 0.000 1.186 142 G CA 0.411 45.507 45.100 -0.007 0.000 0.779 142 G HN 0.376 nan 8.290 nan 0.000 0.543 143 P HA -0.063 nan 4.420 nan 0.000 0.216 143 P C 2.011 179.319 177.300 0.012 0.000 1.150 143 P CA 0.476 63.579 63.100 0.005 0.000 0.837 143 P CB -0.058 31.644 31.700 0.003 0.000 0.786 144 L N 0.437 121.675 121.223 0.024 0.000 2.017 144 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 144 L C 2.316 179.204 176.870 0.029 0.000 1.073 144 L CA 2.019 56.885 54.840 0.044 0.000 0.745 144 L CB -1.416 40.697 42.059 0.090 0.000 0.894 144 L HN -0.115 nan 8.230 nan 0.000 0.432 145 E N -0.025 120.188 120.200 0.022 0.000 2.058 145 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 145 E C 1.980 178.587 176.600 0.011 0.000 0.997 145 E CA 2.063 58.470 56.400 0.011 0.000 0.801 145 E CB -0.251 29.454 29.700 0.010 0.000 0.746 145 E HN 0.648 nan 8.360 nan 0.000 0.450 146 E N -0.100 120.108 120.200 0.013 0.000 2.106 146 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 146 E C 2.085 178.686 176.600 0.003 0.000 0.984 146 E CA 0.941 57.352 56.400 0.017 0.000 0.806 146 E CB -0.235 29.474 29.700 0.014 0.000 0.750 146 E HN 0.438 nan 8.360 nan 0.000 0.458 147 A N 1.154 123.963 122.820 -0.017 0.000 1.933 147 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 147 A C 2.173 179.703 177.584 -0.090 0.000 1.175 147 A CA 1.112 53.113 52.037 -0.061 0.000 0.628 147 A CB -0.603 18.365 19.000 -0.053 0.000 0.814 147 A HN 0.152 nan 8.150 nan 0.000 0.444 148 I N -0.333 120.206 120.570 -0.052 0.000 2.226 148 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 148 I C 2.654 178.748 176.117 -0.038 0.000 1.100 148 I CA 1.478 62.744 61.300 -0.056 0.000 1.374 148 I CB -0.287 37.693 38.000 -0.034 0.000 1.057 148 I HN 0.227 nan 8.210 nan 0.000 0.413 149 S N 0.666 116.361 115.700 -0.009 0.000 2.368 149 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 149 S C 2.275 176.944 174.600 0.115 0.000 1.029 149 S CA 1.235 59.459 58.200 0.040 0.000 0.988 149 S CB -0.325 62.953 63.200 0.131 0.000 0.838 149 S HN 0.531 nan 8.310 nan 0.000 0.462 150 A N 1.467 124.331 122.820 0.073 0.000 1.877 150 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 150 A C 2.036 179.612 177.584 -0.013 0.000 1.186 150 A CA 1.227 53.303 52.037 0.065 0.000 0.620 150 A CB -0.707 18.281 19.000 -0.021 0.000 0.822 150 A HN 0.362 nan 8.150 nan 0.000 0.443 151 L N -1.847 119.275 121.223 -0.169 0.000 2.017 151 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 151 L C 2.377 179.226 176.870 -0.034 0.000 1.073 151 L CA 2.047 56.696 54.840 -0.319 0.000 0.745 151 L CB -1.426 40.255 42.059 -0.629 0.000 0.894 151 L HN 0.600 nan 8.230 nan 0.000 0.432 152 Y N -1.257 118.966 120.300 -0.128 0.000 2.128 152 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 152 Y C 2.357 178.129 175.900 -0.213 0.000 1.154 152 Y CA 1.752 59.746 58.100 -0.177 0.000 1.149 152 Y CB -0.352 37.890 38.460 -0.364 0.000 0.976 152 Y HN 0.187 nan 8.280 nan 0.000 0.505 153 Y N -1.735 118.616 120.300 0.085 0.000 2.571 153 Y HA -0.155 4.395 4.550 -0.000 0.000 0.294 153 Y C 2.094 177.983 175.900 -0.020 0.000 1.141 153 Y CA 0.708 58.827 58.100 0.031 0.000 1.308 153 Y CB -1.064 37.451 38.460 0.091 0.000 1.002 153 Y HN 0.302 nan 8.280 nan 0.000 0.551 154 Y N 0.928 121.220 120.300 -0.013 0.000 2.224 154 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 154 Y C 2.626 178.464 175.900 -0.103 0.000 1.146 154 Y CA 1.480 59.537 58.100 -0.072 0.000 1.182 154 Y CB -0.489 37.881 38.460 -0.150 0.000 0.983 154 Y HN 0.143 nan 8.280 nan 0.000 0.524 155 S N -1.773 113.874 115.700 -0.089 0.000 2.500 155 S HA -0.140 4.330 4.470 -0.000 0.000 0.239 155 S C 1.498 176.035 174.600 -0.106 0.000 0.989 155 S CA 1.252 59.414 58.200 -0.062 0.000 0.951 155 S CB -1.075 62.077 63.200 -0.080 0.000 0.759 155 S HN 0.602 nan 8.310 nan 0.000 0.523 156 T N -4.154 110.346 114.554 -0.090 0.000 3.044 156 T HA 0.579 4.929 4.350 -0.000 0.000 0.260 156 T C 1.410 176.086 174.700 -0.041 0.000 1.019 156 T CA 0.423 62.514 62.100 -0.016 0.000 0.921 156 T CB 0.169 69.116 68.868 0.131 0.000 1.053 156 T HN 1.098 nan 8.240 nan 0.000 0.533 157 G N 0.495 109.214 108.800 -0.134 0.000 2.176 157 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 157 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 157 G C 1.010 175.866 174.900 -0.073 0.000 0.979 157 G CA -0.026 44.990 45.100 -0.140 0.000 0.641 157 G HN 0.965 nan 8.290 nan 0.000 0.530 158 G N -0.876 107.918 108.800 -0.009 0.000 2.777 158 G HA2 0.378 4.338 3.960 -0.000 0.000 0.211 158 G HA3 0.378 4.338 3.960 -0.000 0.000 0.211 158 G C 0.541 175.477 174.900 0.060 0.000 1.149 158 G CA 1.415 46.519 45.100 0.006 0.000 0.785 158 G HN 0.716 nan 8.290 nan 0.000 0.536 159 T N 1.748 116.375 114.554 0.122 0.000 2.786 159 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 159 T C -0.579 174.262 174.700 0.234 0.000 0.992 159 T CA -0.576 61.640 62.100 0.194 0.000 0.954 159 T CB 2.089 71.125 68.868 0.281 0.000 0.934 159 T HN -0.062 nan 8.240 nan 0.000 0.440 160 Q N 2.568 122.447 119.800 0.131 0.000 2.373 160 Q HA 0.210 4.550 4.340 -0.000 0.000 0.255 160 Q C 1.355 177.422 176.000 0.112 0.000 0.980 160 Q CA -0.581 55.292 55.803 0.116 0.000 0.882 160 Q CB 0.717 29.486 28.738 0.051 0.000 1.249 160 Q HN 0.529 nan 8.270 nan 0.000 0.438 161 L N 3.535 124.826 121.223 0.113 0.000 2.021 161 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 161 L C -0.826 176.001 176.870 -0.072 0.000 1.074 161 L CA 2.382 57.228 54.840 0.009 0.000 0.760 161 L CB -1.518 40.547 42.059 0.009 0.000 0.889 161 L HN 0.492 nan 8.230 nan 0.000 0.433 162 P HA -0.081 nan 4.420 nan 0.000 0.220 162 P C 1.524 178.797 177.300 -0.046 0.000 1.148 162 P CA 1.262 64.329 63.100 -0.055 0.000 0.803 162 P CB 0.035 31.715 31.700 -0.033 0.000 0.782 163 T N -0.132 114.401 114.554 -0.036 0.000 2.851 163 T HA -0.033 4.317 4.350 -0.000 0.000 0.262 163 T C 1.636 176.283 174.700 -0.089 0.000 1.043 163 T CA 0.495 62.572 62.100 -0.038 0.000 1.140 163 T CB -0.797 68.067 68.868 -0.007 0.000 0.872 163 T HN 0.021 nan 8.240 nan 0.000 0.446 164 L N 1.389 122.529 121.223 -0.137 0.000 2.012 164 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 164 L C 2.687 179.435 176.870 -0.203 0.000 1.073 164 L CA 2.231 56.891 54.840 -0.299 0.000 0.748 164 L CB -1.140 40.648 42.059 -0.452 0.000 0.891 164 L HN 0.274 nan 8.230 nan 0.000 0.431 165 A N -0.095 122.694 122.820 -0.051 0.000 1.902 165 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 165 A C 2.432 180.081 177.584 0.108 0.000 1.181 165 A CA 1.657 53.753 52.037 0.099 0.000 0.623 165 A CB -0.663 18.317 19.000 -0.033 0.000 0.818 165 A HN 0.483 nan 8.150 nan 0.000 0.443 166 R N -0.156 120.358 120.500 0.022 0.000 2.081 166 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 166 R C 2.285 178.601 176.300 0.026 0.000 1.131 166 R CA 1.749 57.866 56.100 0.027 0.000 0.960 166 R CB -0.275 30.023 30.300 -0.003 0.000 0.856 166 R HN 0.512 nan 8.270 nan 0.000 0.436 167 S N 0.271 115.940 115.700 -0.052 0.000 2.368 167 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 167 S C 1.548 176.110 174.600 -0.062 0.000 1.030 167 S CA 1.194 59.322 58.200 -0.120 0.000 0.999 167 S CB -0.297 62.737 63.200 -0.276 0.000 0.844 167 S HN 0.238 nan 8.310 nan 0.000 0.459 168 F N 1.643 121.598 119.950 0.008 0.000 2.134 168 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 168 F C 2.065 177.928 175.800 0.105 0.000 1.097 168 F CA 0.202 58.246 58.000 0.072 0.000 1.264 168 F CB -0.749 38.371 39.000 0.201 0.000 1.001 168 F HN 0.140 nan 8.300 nan 0.000 0.479 169 I N -0.394 120.368 120.570 0.320 0.000 2.264 169 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 169 I C 2.304 178.540 176.117 0.199 0.000 1.111 169 I CA 1.406 62.875 61.300 0.281 0.000 1.382 169 I CB -0.457 37.666 38.000 0.204 0.000 1.060 169 I HN 0.097 nan 8.210 nan 0.000 0.418 170 I N -0.205 120.444 120.570 0.131 0.000 2.163 170 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 170 I C 2.694 178.879 176.117 0.113 0.000 1.081 170 I CA 1.204 62.559 61.300 0.091 0.000 1.353 170 I CB -0.408 37.621 38.000 0.050 0.000 1.054 170 I HN 0.323 nan 8.210 nan 0.000 0.407 171 C N 0.816 120.188 119.300 0.120 0.000 2.413 171 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 171 C C 2.751 177.820 174.990 0.132 0.000 1.248 171 C CA 0.730 59.827 59.018 0.130 0.000 1.742 171 C CB -0.861 26.955 27.740 0.127 0.000 2.017 171 C HN 0.429 nan 8.230 nan 0.000 0.481 172 I N 0.356 121.004 120.570 0.131 0.000 2.226 172 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 172 I C 2.653 178.832 176.117 0.103 0.000 1.100 172 I CA 1.562 62.883 61.300 0.034 0.000 1.374 172 I CB -0.518 37.437 38.000 -0.075 0.000 1.057 172 I HN 0.476 nan 8.210 nan 0.000 0.413 173 Q N -0.039 119.864 119.800 0.170 0.000 2.123 173 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 173 Q C 2.228 178.306 176.000 0.130 0.000 0.966 173 Q CA 1.208 57.103 55.803 0.155 0.000 0.845 173 Q CB -0.041 28.765 28.738 0.112 0.000 0.907 173 Q HN 0.526 nan 8.270 nan 0.000 0.439 174 M N -0.493 119.189 119.600 0.136 0.000 2.492 174 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 174 M C 1.423 177.861 176.300 0.230 0.000 1.090 174 M CA 1.000 56.410 55.300 0.183 0.000 1.110 174 M CB 0.285 32.986 32.600 0.168 0.000 1.407 174 M HN 0.212 nan 8.290 nan 0.000 0.470 175 I N -1.932 118.728 120.570 0.150 0.000 3.523 175 I HA -0.023 4.147 4.170 -0.000 0.000 0.244 175 I C 2.187 178.292 176.117 -0.020 0.000 1.110 175 I CA 0.270 61.621 61.300 0.085 0.000 1.517 175 I CB -0.193 37.901 38.000 0.157 0.000 1.505 175 I HN -0.019 nan 8.210 nan 0.000 0.460 176 S N 0.843 116.530 115.700 -0.022 0.000 2.356 176 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 176 S C 1.810 176.371 174.600 -0.066 0.000 1.032 176 S CA 1.274 59.429 58.200 -0.075 0.000 1.005 176 S CB -0.234 62.888 63.200 -0.130 0.000 0.867 176 S HN 0.343 nan 8.310 nan 0.000 0.449 177 E N 1.628 121.848 120.200 0.033 0.000 2.106 177 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 177 E C 2.340 179.039 176.600 0.166 0.000 0.984 177 E CA 1.004 57.479 56.400 0.125 0.000 0.806 177 E CB -0.489 29.329 29.700 0.198 0.000 0.750 177 E HN 0.493 nan 8.360 nan 0.000 0.458 178 A N 1.606 124.493 122.820 0.111 0.000 1.933 178 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 178 A C 2.419 180.010 177.584 0.012 0.000 1.175 178 A CA 1.844 53.945 52.037 0.107 0.000 0.628 178 A CB -0.469 18.614 19.000 0.139 0.000 0.814 178 A HN 0.259 nan 8.150 nan 0.000 0.444 179 A N -0.133 122.639 122.820 -0.080 0.000 1.930 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 179 A C 2.227 179.742 177.584 -0.115 0.000 1.175 179 A CA 1.471 53.426 52.037 -0.137 0.000 0.627 179 A CB -0.389 18.505 19.000 -0.176 0.000 0.815 179 A HN 0.547 nan 8.150 nan 0.000 0.443 180 R N -2.191 118.204 120.500 -0.175 0.000 2.115 180 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 180 R C -0.668 175.404 176.300 -0.380 0.000 1.100 180 R CA 0.614 56.492 56.100 -0.370 0.000 0.980 180 R CB -0.049 29.734 30.300 -0.862 0.000 0.875 180 R HN 0.464 nan 8.270 nan 0.000 0.445 181 F N -0.044 119.923 119.950 0.029 0.000 2.507 181 F HA 0.227 4.754 4.527 -0.000 0.000 0.328 181 F C 0.790 176.658 175.800 0.113 0.000 1.136 181 F CA -0.920 57.148 58.000 0.113 0.000 0.930 181 F CB 2.044 41.135 39.000 0.152 0.000 1.166 181 F HN -0.286 nan 8.300 nan 0.000 0.436 182 Q N 1.499 121.473 119.800 0.289 0.000 2.135 182 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 182 Q C 1.684 177.822 176.000 0.231 0.000 0.981 182 Q CA 1.779 57.703 55.803 0.202 0.000 0.856 182 Q CB -0.271 28.567 28.738 0.166 0.000 0.902 182 Q HN 0.798 nan 8.270 nan 0.000 0.425 183 Y N 0.724 121.134 120.300 0.184 0.000 2.128 183 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 183 Y C 1.723 177.675 175.900 0.086 0.000 1.154 183 Y CA 1.607 59.777 58.100 0.116 0.000 1.149 183 Y CB -0.029 38.486 38.460 0.091 0.000 0.976 183 Y HN 0.061 nan 8.280 nan 0.000 0.505 184 I N -0.078 120.620 120.570 0.213 0.000 2.353 184 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 184 I C 2.487 178.648 176.117 0.075 0.000 1.119 184 I CA 1.616 62.975 61.300 0.098 0.000 1.417 184 I CB -0.493 37.603 38.000 0.161 0.000 1.078 184 I HN 0.321 nan 8.210 nan 0.000 0.421 185 E N 1.446 121.726 120.200 0.132 0.000 2.118 185 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 185 E C 2.258 178.929 176.600 0.117 0.000 0.992 185 E CA 1.437 57.938 56.400 0.168 0.000 0.804 185 E CB -0.177 29.595 29.700 0.119 0.000 0.741 185 E HN 0.503 nan 8.360 nan 0.000 0.458 186 G N 1.032 109.844 108.800 0.019 0.000 2.418 186 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 186 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 186 G C 1.412 176.257 174.900 -0.092 0.000 1.158 186 G CA 0.726 45.801 45.100 -0.042 0.000 0.771 186 G HN 0.275 nan 8.290 nan 0.000 0.545 187 E N -0.163 119.935 120.200 -0.171 0.000 2.110 187 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 187 E C 2.647 179.193 176.600 -0.091 0.000 0.988 187 E CA 0.878 57.185 56.400 -0.155 0.000 0.804 187 E CB -0.171 29.414 29.700 -0.192 0.000 0.745 187 E HN 0.317 nan 8.360 nan 0.000 0.458 188 M N 0.157 119.713 119.600 -0.073 0.000 2.132 188 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 188 M C 2.122 178.289 176.300 -0.222 0.000 1.065 188 M CA 1.260 56.459 55.300 -0.168 0.000 1.122 188 M CB -0.941 31.525 32.600 -0.224 0.000 1.365 188 M HN 0.008 nan 8.290 nan 0.000 0.411 189 R N -0.466 119.978 120.500 -0.093 0.000 2.091 189 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 189 R C 2.243 178.499 176.300 -0.072 0.000 1.136 189 R CA 1.962 58.036 56.100 -0.044 0.000 0.959 189 R CB -0.711 29.622 30.300 0.055 0.000 0.856 189 R HN 0.367 nan 8.270 nan 0.000 0.437 190 T N 0.355 114.885 114.554 -0.040 0.000 2.746 190 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 190 T C 1.751 176.475 174.700 0.040 0.000 1.039 190 T CA 1.284 63.398 62.100 0.023 0.000 1.142 190 T CB -0.122 68.783 68.868 0.061 0.000 0.866 190 T HN 0.279 nan 8.240 nan 0.000 0.444 191 R N 0.280 120.771 120.500 -0.016 0.000 2.081 191 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 191 R C 2.423 178.694 176.300 -0.048 0.000 1.131 191 R CA 1.254 57.344 56.100 -0.017 0.000 0.960 191 R CB -0.432 29.831 30.300 -0.061 0.000 0.856 191 R HN 0.405 nan 8.270 nan 0.000 0.436 192 I N 0.009 120.512 120.570 -0.112 0.000 2.202 192 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 192 I C 2.724 178.761 176.117 -0.133 0.000 1.091 192 I CA 1.052 62.284 61.300 -0.114 0.000 1.368 192 I CB -0.298 37.621 38.000 -0.136 0.000 1.058 192 I HN 0.152 nan 8.210 nan 0.000 0.410 193 R N 0.719 121.089 120.500 -0.216 0.000 2.103 193 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 193 R C 1.472 177.437 176.300 -0.558 0.000 1.142 193 R CA 1.971 57.816 56.100 -0.425 0.000 0.960 193 R CB -0.145 29.772 30.300 -0.639 0.000 0.858 193 R HN 0.321 nan 8.270 nan 0.000 0.439 194 Y N -0.151 120.134 120.300 -0.026 0.000 2.555 194 Y HA 0.232 4.782 4.550 -0.000 0.000 0.259 194 Y C 0.132 176.015 175.900 -0.028 0.000 1.179 194 Y CA -0.423 57.663 58.100 -0.024 0.000 1.230 194 Y CB -0.012 38.433 38.460 -0.025 0.000 1.146 194 Y HN 0.158 nan 8.280 nan 0.000 0.526 195 N N 1.368 120.089 118.700 0.035 0.000 2.714 195 N HA -0.242 4.498 4.740 -0.000 0.000 0.252 195 N C -0.817 174.713 175.510 0.032 0.000 1.014 195 N CA 0.227 53.286 53.050 0.015 0.000 0.735 195 N CB -0.577 37.911 38.487 0.002 0.000 0.924 195 N HN 0.121 nan 8.380 nan 0.000 0.540 196 R N 0.961 121.488 120.500 0.044 0.000 2.474 196 R HA 0.507 4.847 4.340 -0.000 0.000 0.295 196 R C 0.198 176.501 176.300 0.005 0.000 0.980 196 R CA -0.625 55.495 56.100 0.033 0.000 0.934 196 R CB 1.005 31.338 30.300 0.055 0.000 1.101 196 R HN 0.371 nan 8.270 nan 0.000 0.469 197 R N 0.739 121.238 120.500 -0.002 0.000 2.513 197 R HA 0.703 5.043 4.340 -0.000 0.000 0.301 197 R C -1.564 174.730 176.300 -0.010 0.000 0.968 197 R CA -0.464 55.630 56.100 -0.010 0.000 0.872 197 R CB 1.569 31.863 30.300 -0.010 0.000 1.177 197 R HN 0.791 nan 8.270 nan 0.000 0.444 198 S N 1.703 117.395 115.700 -0.013 0.000 2.552 198 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 198 S C -0.670 173.920 174.600 -0.017 0.000 1.150 198 S CA -0.776 57.416 58.200 -0.014 0.000 0.849 198 S CB 1.388 64.579 63.200 -0.014 0.000 1.113 198 S HN 0.920 nan 8.310 nan 0.000 0.458 199 A N 2.212 125.022 122.820 -0.017 0.000 2.406 199 A HA 0.700 5.020 4.320 -0.000 0.000 0.243 199 A C -2.230 175.340 177.584 -0.022 0.000 1.082 199 A CA -1.254 50.771 52.037 -0.020 0.000 0.786 199 A CB -0.765 18.223 19.000 -0.020 0.000 1.029 199 A HN 0.719 nan 8.150 nan 0.000 0.495 200 P HA 0.198 nan 4.420 nan 0.000 0.275 200 P C -0.964 176.325 177.300 -0.019 0.000 1.227 200 P CA -0.141 62.944 63.100 -0.025 0.000 0.781 200 P CB 0.649 32.326 31.700 -0.038 0.000 0.906 201 D N 3.031 123.429 120.400 -0.003 0.000 2.411 201 D HA 0.189 4.829 4.640 -0.000 0.000 0.251 201 D C -1.851 174.453 176.300 0.007 0.000 1.201 201 D CA -1.863 52.140 54.000 0.005 0.000 0.996 201 D CB -0.626 40.185 40.800 0.017 0.000 1.101 201 D HN 0.092 nan 8.370 nan 0.000 0.504 202 P HA -0.185 nan 4.420 nan 0.000 0.218 202 P C 1.348 178.649 177.300 0.002 0.000 1.148 202 P CA 1.821 64.921 63.100 0.000 0.000 0.822 202 P CB -0.119 31.584 31.700 0.004 0.000 0.784 203 S N -1.237 114.479 115.700 0.026 0.000 2.368 203 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 203 S C 1.984 176.581 174.600 -0.005 0.000 1.030 203 S CA 1.489 59.693 58.200 0.005 0.000 0.999 203 S CB -1.725 61.498 63.200 0.038 0.000 0.844 203 S HN -0.029 nan 8.310 nan 0.000 0.459 204 V N 2.211 122.166 119.914 0.069 0.000 2.261 204 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 204 V C 2.505 178.558 176.094 -0.069 0.000 1.047 204 V CA 1.961 64.275 62.300 0.022 0.000 1.015 204 V CB -0.787 31.055 31.823 0.032 0.000 0.642 204 V HN 0.464 nan 8.190 nan 0.000 0.446 205 I N 0.015 120.552 120.570 -0.057 0.000 2.208 205 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 205 I C 2.516 178.601 176.117 -0.053 0.000 1.097 205 I CA 1.900 63.156 61.300 -0.074 0.000 1.363 205 I CB -0.623 37.335 38.000 -0.069 0.000 1.051 205 I HN 0.307 nan 8.210 nan 0.000 0.413 206 T N 0.979 115.505 114.554 -0.046 0.000 2.777 206 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 206 T C 1.949 176.624 174.700 -0.041 0.000 1.040 206 T CA 1.121 63.204 62.100 -0.028 0.000 1.141 206 T CB -0.250 68.606 68.868 -0.019 0.000 0.868 206 T HN 0.233 nan 8.240 nan 0.000 0.444 207 L N 0.655 121.790 121.223 -0.147 0.000 2.046 207 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 207 L C 2.731 179.514 176.870 -0.145 0.000 1.077 207 L CA 1.506 56.166 54.840 -0.300 0.000 0.747 207 L CB -0.548 41.028 42.059 -0.806 0.000 0.896 207 L HN 0.339 nan 8.230 nan 0.000 0.432 208 E N -0.009 120.134 120.200 -0.095 0.000 2.085 208 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 208 E C 1.866 178.626 176.600 0.267 0.000 0.994 208 E CA 1.251 57.745 56.400 0.158 0.000 0.801 208 E CB -0.100 29.665 29.700 0.109 0.000 0.743 208 E HN 0.458 nan 8.360 nan 0.000 0.453 209 N N 0.069 118.865 118.700 0.160 0.000 2.309 209 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 209 N C 1.219 176.837 175.510 0.180 0.000 1.018 209 N CA 0.746 53.895 53.050 0.165 0.000 0.876 209 N CB 0.100 38.640 38.487 0.089 0.000 0.972 209 N HN -0.058 nan 8.380 nan 0.000 0.434 210 S N -0.580 115.239 115.700 0.198 0.000 2.556 210 S HA 0.043 4.512 4.470 -0.000 0.000 0.216 210 S C 1.143 175.922 174.600 0.298 0.000 0.970 210 S CA -0.650 57.662 58.200 0.187 0.000 0.912 210 S CB 0.103 63.377 63.200 0.123 0.000 0.790 210 S HN 0.459 nan 8.310 nan 0.000 0.504 211 W N 3.081 124.530 121.300 0.249 0.000 2.335 211 W HA -0.132 4.528 4.660 -0.000 0.000 0.311 211 W C 2.111 178.677 176.519 0.079 0.000 1.213 211 W CA 1.679 59.178 57.345 0.256 0.000 1.274 211 W CB -0.904 28.730 29.460 0.290 0.000 1.148 211 W HN 0.292 nan 8.180 nan 0.000 0.498 212 G N 0.095 108.921 108.800 0.044 0.000 2.418 212 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 212 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 212 G C 1.767 176.538 174.900 -0.215 0.000 1.158 212 G CA 0.886 45.862 45.100 -0.207 0.000 0.771 212 G HN 0.178 nan 8.290 nan 0.000 0.545 213 R N -0.132 120.300 120.500 -0.113 0.000 2.090 213 R HA 0.136 4.476 4.340 -0.000 0.000 0.228 213 R C 2.657 178.830 176.300 -0.211 0.000 1.110 213 R CA 0.615 56.628 56.100 -0.145 0.000 0.973 213 R CB -0.438 29.805 30.300 -0.095 0.000 0.869 213 R HN 0.392 nan 8.270 nan 0.000 0.440 214 L N 0.036 121.167 121.223 -0.153 0.000 2.046 214 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 214 L C 2.463 179.187 176.870 -0.244 0.000 1.077 214 L CA 1.250 56.001 54.840 -0.149 0.000 0.747 214 L CB -0.395 41.688 42.059 0.040 0.000 0.896 214 L HN 0.128 nan 8.230 nan 0.000 0.432 215 S N -0.683 114.807 115.700 -0.349 0.000 2.359 215 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 215 S C 1.999 176.408 174.600 -0.318 0.000 1.035 215 S CA 1.959 59.918 58.200 -0.401 0.000 1.018 215 S CB -0.348 62.466 63.200 -0.643 0.000 0.876 215 S HN 0.470 nan 8.310 nan 0.000 0.448 216 T N 2.380 116.748 114.554 -0.310 0.000 2.737 216 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 216 T C 2.156 176.676 174.700 -0.300 0.000 1.038 216 T CA 1.175 63.113 62.100 -0.270 0.000 1.144 216 T CB -0.548 68.182 68.868 -0.231 0.000 0.866 216 T HN 0.449 nan 8.240 nan 0.000 0.434 217 A N 1.107 123.677 122.820 -0.417 0.000 1.933 217 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 217 A C 2.294 179.526 177.584 -0.588 0.000 1.175 217 A CA 1.216 52.850 52.037 -0.672 0.000 0.628 217 A CB -0.792 17.499 19.000 -1.182 0.000 0.814 217 A HN 0.527 nan 8.150 nan 0.000 0.444 218 I N -0.882 119.475 120.570 -0.355 0.000 2.202 218 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 218 I C 2.694 178.792 176.117 -0.031 0.000 1.091 218 I CA 1.418 62.689 61.300 -0.049 0.000 1.368 218 I CB -0.387 37.624 38.000 0.019 0.000 1.058 218 I HN 0.398 nan 8.210 nan 0.000 0.410 219 Q N 0.383 120.124 119.800 -0.098 0.000 2.291 219 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 219 Q C 1.115 177.069 176.000 -0.077 0.000 0.970 219 Q CA 0.978 56.729 55.803 -0.088 0.000 0.876 219 Q CB 0.109 28.738 28.738 -0.182 0.000 0.935 219 Q HN 0.537 nan 8.270 nan 0.000 0.455 220 E N 0.384 120.522 120.200 -0.103 0.000 2.501 220 E HA 0.059 4.409 4.350 -0.000 0.000 0.200 220 E C -0.130 176.448 176.600 -0.038 0.000 1.016 220 E CA -0.160 56.193 56.400 -0.079 0.000 0.921 220 E CB 0.750 30.384 29.700 -0.110 0.000 1.034 220 E HN 0.161 nan 8.360 nan 0.000 0.468 221 S N 0.441 116.141 115.700 0.001 0.000 2.593 221 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 221 S C 0.108 174.749 174.600 0.068 0.000 1.334 221 S CA -0.609 57.635 58.200 0.072 0.000 1.015 221 S CB 0.854 64.146 63.200 0.155 0.000 0.912 221 S HN 0.035 nan 8.310 nan 0.000 0.541 222 N N 1.576 120.318 118.700 0.070 0.000 2.558 222 N HA 0.253 4.993 4.740 -0.000 0.000 0.233 222 N C -0.620 174.926 175.510 0.060 0.000 1.038 222 N CA -0.324 52.759 53.050 0.056 0.000 0.934 222 N CB 0.090 38.602 38.487 0.042 0.000 1.175 222 N HN 0.715 nan 8.380 nan 0.000 0.512 223 Q N 1.290 121.145 119.800 0.091 0.000 2.480 223 Q HA -0.268 4.072 4.340 -0.000 0.000 0.265 223 Q C 0.889 176.940 176.000 0.086 0.000 1.072 223 Q CA 0.699 56.575 55.803 0.122 0.000 1.018 223 Q CB -1.636 27.145 28.738 0.072 0.000 1.433 223 Q HN 0.987 nan 8.270 nan 0.000 0.513 224 G N -2.036 106.746 108.800 -0.030 0.000 2.213 224 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 224 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 224 G C 0.170 174.995 174.900 -0.126 0.000 0.992 224 G CA -0.075 44.865 45.100 -0.267 0.000 0.632 224 G HN 1.083 nan 8.290 nan 0.000 0.511 225 A N 0.938 123.744 122.820 -0.022 0.000 2.320 225 A HA 0.705 5.025 4.320 -0.000 0.000 0.287 225 A C 0.024 177.712 177.584 0.175 0.000 1.181 225 A CA -0.417 51.618 52.037 -0.004 0.000 0.831 225 A CB 0.227 19.233 19.000 0.011 0.000 1.102 225 A HN 0.483 nan 8.150 nan 0.000 0.513 226 F N 1.512 121.447 119.950 -0.026 0.000 2.429 226 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 226 F C 1.510 177.301 175.800 -0.016 0.000 1.109 226 F CA -0.495 57.480 58.000 -0.041 0.000 1.232 226 F CB 0.811 39.768 39.000 -0.072 0.000 1.157 226 F HN 0.712 nan 8.300 nan 0.000 0.564 227 A N 2.300 125.209 122.820 0.150 0.000 1.930 227 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 227 A C 0.703 178.331 177.584 0.075 0.000 1.175 227 A CA 1.329 53.411 52.037 0.076 0.000 0.627 227 A CB -0.457 18.554 19.000 0.019 0.000 0.815 227 A HN 0.608 nan 8.150 nan 0.000 0.443 228 S N -0.540 115.198 115.700 0.064 0.000 2.547 228 S HA 0.634 5.104 4.470 -0.000 0.000 0.281 228 S C -3.147 171.476 174.600 0.038 0.000 1.118 228 S CA -1.604 56.619 58.200 0.038 0.000 0.947 228 S CB 2.184 65.377 63.200 -0.011 0.000 1.053 228 S HN 0.151 nan 8.310 nan 0.000 0.482 229 P HA 0.408 nan 4.420 nan 0.000 0.272 229 P C -0.869 176.344 177.300 -0.145 0.000 1.230 229 P CA -0.480 62.505 63.100 -0.193 0.000 0.788 229 P CB 0.541 31.871 31.700 -0.617 0.000 0.949 230 I N 1.115 121.602 120.570 -0.139 0.000 2.404 230 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 230 I C 0.636 176.632 176.117 -0.201 0.000 0.992 230 I CA -0.777 60.450 61.300 -0.121 0.000 1.149 230 I CB 1.719 39.691 38.000 -0.047 0.000 1.315 230 I HN 0.331 nan 8.210 nan 0.000 0.446 231 Q N 6.578 126.288 119.800 -0.150 0.000 2.303 231 Q HA 0.600 4.940 4.340 -0.000 0.000 0.257 231 Q C -1.449 174.497 176.000 -0.090 0.000 0.941 231 Q CA -0.415 55.298 55.803 -0.149 0.000 0.931 231 Q CB 1.303 29.985 28.738 -0.094 0.000 1.215 231 Q HN 0.603 nan 8.270 nan 0.000 0.437 232 L N 1.939 123.112 121.223 -0.083 0.000 2.235 232 L HA 0.560 4.900 4.340 -0.000 0.000 0.260 232 L C -0.464 176.459 176.870 0.088 0.000 1.025 232 L CA -1.073 53.778 54.840 0.017 0.000 0.836 232 L CB 2.192 44.294 42.059 0.072 0.000 1.395 232 L HN 0.599 nan 8.230 nan 0.000 0.443 233 Q N 0.097 119.948 119.800 0.084 0.000 2.394 233 Q HA 0.501 4.841 4.340 -0.000 0.000 0.273 233 Q C -1.216 174.818 176.000 0.058 0.000 1.089 233 Q CA -0.877 54.973 55.803 0.078 0.000 0.812 233 Q CB 3.015 31.774 28.738 0.034 0.000 1.353 233 Q HN 0.410 nan 8.270 nan 0.000 0.438 234 R N 0.687 121.211 120.500 0.040 0.000 2.546 234 R HA 0.330 4.670 4.340 -0.000 0.000 0.266 234 R C 1.024 177.329 176.300 0.008 0.000 1.086 234 R CA -0.480 55.609 56.100 -0.019 0.000 1.160 234 R CB 0.648 30.914 30.300 -0.057 0.000 1.138 234 R HN 0.561 nan 8.270 nan 0.000 0.567 235 R N 1.082 121.596 120.500 0.024 0.000 2.133 235 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 235 R C 1.428 177.740 176.300 0.020 0.000 1.151 235 R CA 1.984 58.110 56.100 0.043 0.000 0.971 235 R CB -0.335 29.999 30.300 0.056 0.000 0.866 235 R HN 0.600 nan 8.270 nan 0.000 0.447 236 N N -0.207 118.499 118.700 0.010 0.000 2.449 236 N HA -0.008 4.732 4.740 -0.000 0.000 0.191 236 N C 0.939 176.454 175.510 0.008 0.000 1.161 236 N CA 1.034 54.087 53.050 0.006 0.000 0.863 236 N CB 0.535 39.023 38.487 0.001 0.000 0.980 236 N HN 0.312 nan 8.380 nan 0.000 0.458 237 G N -0.429 108.379 108.800 0.013 0.000 2.176 237 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 237 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 237 G C 0.056 174.969 174.900 0.022 0.000 0.979 237 G CA 0.508 45.617 45.100 0.015 0.000 0.641 237 G HN 0.899 nan 8.290 nan 0.000 0.530 238 S N 0.715 116.431 115.700 0.027 0.000 2.584 238 S HA 0.684 5.154 4.470 -0.000 0.000 0.273 238 S C 0.531 175.174 174.600 0.073 0.000 1.311 238 S CA -0.567 57.657 58.200 0.041 0.000 1.034 238 S CB 1.815 65.036 63.200 0.036 0.000 0.939 238 S HN 0.355 nan 8.310 nan 0.000 0.513 239 K N 1.113 121.558 120.400 0.076 0.000 2.276 239 K HA 0.356 4.676 4.320 -0.000 0.000 0.259 239 K C -0.653 176.065 176.600 0.196 0.000 1.001 239 K CA -0.144 56.202 56.287 0.097 0.000 0.927 239 K CB -0.068 32.462 32.500 0.049 0.000 0.969 239 K HN 0.776 nan 8.250 nan 0.000 0.490 240 F N -0.422 119.517 119.950 -0.018 0.000 2.749 240 F HA 0.187 4.714 4.527 -0.000 0.000 0.339 240 F C -1.178 174.599 175.800 -0.039 0.000 1.211 240 F CA -0.500 57.491 58.000 -0.016 0.000 1.099 240 F CB 1.118 40.104 39.000 -0.024 0.000 1.359 240 F HN 0.347 nan 8.300 nan 0.000 0.549 241 S N 4.298 119.659 115.700 -0.564 0.000 2.537 241 S HA 0.681 5.151 4.470 -0.000 0.000 0.275 241 S C -0.638 173.390 174.600 -0.954 0.000 1.272 241 S CA -0.607 57.187 58.200 -0.676 0.000 1.050 241 S CB 1.569 64.501 63.200 -0.447 0.000 0.961 241 S HN 0.461 nan 8.310 nan 0.000 0.496 242 V N 4.064 123.477 119.914 -0.833 0.000 2.384 242 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 242 V C -0.691 175.004 176.094 -0.665 0.000 1.020 242 V CA -0.354 61.587 62.300 -0.598 0.000 0.850 242 V CB 0.866 32.508 31.823 -0.303 0.000 0.987 242 V HN 0.981 nan 8.190 nan 0.000 0.436 243 Y N 1.752 121.840 120.300 -0.354 0.000 2.444 243 Y HA 0.356 4.906 4.550 0.000 0.000 0.252 243 Y C 0.773 176.238 175.900 -0.725 0.000 1.091 243 Y CA -0.358 57.526 58.100 -0.359 0.000 1.276 243 Y CB 0.889 39.223 38.460 -0.210 0.000 1.170 243 Y HN 0.655 nan 8.280 nan 0.000 0.517 244 D N -1.977 117.986 120.400 -0.728 0.000 2.661 244 D HA 0.214 4.854 4.640 -0.000 0.000 0.228 244 D C 0.215 176.076 176.300 -0.732 0.000 1.183 244 D CA -0.340 53.214 54.000 -0.744 0.000 0.844 244 D CB 2.330 42.959 40.800 -0.286 0.000 1.555 244 D HN -0.177 nan 8.370 nan 0.000 0.453 245 V N 2.226 121.831 119.914 -0.516 0.000 2.759 245 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 245 V C 1.793 177.829 176.094 -0.097 0.000 1.080 245 V CA 2.582 64.761 62.300 -0.201 0.000 1.101 245 V CB -0.642 31.073 31.823 -0.180 0.000 0.698 245 V HN 0.711 nan 8.190 nan 0.000 0.477 246 S N 1.704 117.340 115.700 -0.106 0.000 2.374 246 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 246 S C 1.899 176.506 174.600 0.010 0.000 1.037 246 S CA 2.022 60.206 58.200 -0.027 0.000 1.024 246 S CB -1.001 62.184 63.200 -0.025 0.000 0.861 246 S HN 0.862 nan 8.310 nan 0.000 0.456 247 I N -1.438 119.135 120.570 0.005 0.000 3.111 247 I HA 0.203 4.373 4.170 -0.000 0.000 0.272 247 I C 1.795 177.969 176.117 0.094 0.000 1.268 247 I CA 0.825 62.163 61.300 0.064 0.000 1.467 247 I CB -0.354 37.713 38.000 0.112 0.000 1.087 247 I HN 0.191 nan 8.210 nan 0.000 0.467 248 L N 0.406 121.680 121.223 0.085 0.000 2.554 248 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 248 L C 2.323 179.273 176.870 0.132 0.000 1.104 248 L CA 0.202 55.122 54.840 0.132 0.000 0.866 248 L CB -0.137 42.017 42.059 0.159 0.000 1.047 248 L HN 0.206 nan 8.230 nan 0.000 0.468 249 I N 1.116 121.748 120.570 0.102 0.000 2.194 249 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 249 I C -0.484 175.700 176.117 0.111 0.000 1.093 249 I CA 1.498 62.859 61.300 0.102 0.000 1.355 249 I CB -1.106 36.944 38.000 0.085 0.000 1.046 249 I HN 0.255 nan 8.210 nan 0.000 0.413 250 P HA 0.072 nan 4.420 nan 0.000 0.249 250 P C 1.315 178.719 177.300 0.172 0.000 1.229 250 P CA 1.046 64.220 63.100 0.124 0.000 0.788 250 P CB 0.170 31.936 31.700 0.110 0.000 1.072 251 I N -1.618 119.072 120.570 0.200 0.000 3.300 251 I HA 0.138 4.308 4.170 -0.000 0.000 0.279 251 I C 1.123 177.471 176.117 0.385 0.000 1.172 251 I CA 0.038 61.510 61.300 0.286 0.000 1.431 251 I CB 0.485 38.616 38.000 0.219 0.000 1.240 251 I HN -0.166 nan 8.210 nan 0.000 0.453 252 I N 0.701 121.448 120.570 0.296 0.000 2.336 252 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 252 I C 0.952 177.130 176.117 0.101 0.000 0.991 252 I CA -0.148 61.269 61.300 0.195 0.000 1.227 252 I CB 1.744 39.841 38.000 0.162 0.000 1.366 252 I HN 0.041 nan 8.210 nan 0.000 0.466 253 A N 7.833 130.674 122.820 0.036 0.000 1.997 253 A HA 0.420 4.739 4.320 -0.000 0.000 0.212 253 A C 0.375 177.980 177.584 0.035 0.000 1.178 253 A CA 0.535 52.593 52.037 0.036 0.000 0.698 253 A CB 0.108 19.121 19.000 0.021 0.000 0.842 253 A HN 0.596 nan 8.150 nan 0.000 0.458 254 L N -0.897 120.356 121.223 0.050 0.000 2.434 254 L HA 0.600 4.940 4.340 -0.000 0.000 0.260 254 L C -0.903 176.112 176.870 0.242 0.000 0.983 254 L CA -0.425 54.488 54.840 0.121 0.000 0.820 254 L CB 2.151 44.287 42.059 0.127 0.000 1.361 254 L HN 0.163 nan 8.230 nan 0.000 0.410 255 M N 1.810 121.491 119.600 0.134 0.000 2.591 255 M HA 0.478 4.957 4.480 -0.000 0.000 0.306 255 M C -0.731 175.511 176.300 -0.097 0.000 1.190 255 M CA -0.937 54.317 55.300 -0.077 0.000 0.889 255 M CB 2.928 35.423 32.600 -0.174 0.000 1.728 255 M HN 0.331 nan 8.290 nan 0.000 0.458 256 V N 2.406 122.025 119.914 -0.492 0.000 2.686 256 V HA 0.134 4.254 4.120 -0.000 0.000 0.295 256 V C -1.024 174.971 176.094 -0.166 0.000 1.055 256 V CA -0.136 62.006 62.300 -0.264 0.000 1.050 256 V CB 0.732 32.271 31.823 -0.473 0.000 0.984 256 V HN 0.700 nan 8.190 nan 0.000 0.482 257 Y N 7.517 127.745 120.300 -0.120 0.000 2.677 257 Y HA 0.188 4.738 4.550 -0.000 0.000 0.335 257 Y C 1.297 177.128 175.900 -0.116 0.000 1.162 257 Y CA 0.393 58.434 58.100 -0.099 0.000 1.483 257 Y CB 0.331 38.754 38.460 -0.062 0.000 1.209 257 Y HN 0.675 nan 8.280 nan 0.000 0.528 258 R N 3.888 124.092 120.500 -0.493 0.000 2.194 258 R HA 0.207 4.547 4.340 -0.000 0.000 0.194 258 R C -0.148 175.938 176.300 -0.358 0.000 0.985 258 R CA 1.052 56.961 56.100 -0.318 0.000 1.104 258 R CB -0.255 29.873 30.300 -0.286 0.000 1.092 258 R HN 0.703 nan 8.270 nan 0.000 0.555 259 C N -2.076 116.845 119.300 -0.632 0.000 3.321 259 C HA 0.833 5.293 4.460 -0.000 0.000 0.329 259 C C -0.070 174.644 174.990 -0.460 0.000 1.394 259 C CA -1.638 57.149 59.018 -0.386 0.000 1.291 259 C CB 0.999 28.623 27.740 -0.194 0.000 1.606 259 C HN 0.363 nan 8.230 nan 0.000 0.463 260 A N 1.863 124.625 122.820 -0.097 0.000 2.386 260 A HA 0.735 5.055 4.320 -0.000 0.000 0.248 260 A C -2.211 175.343 177.584 -0.050 0.000 1.082 260 A CA -0.568 51.482 52.037 0.022 0.000 0.789 260 A CB -0.483 18.566 19.000 0.082 0.000 1.025 260 A HN 0.859 nan 8.150 nan 0.000 0.490 261 P HA 0.369 nan 4.420 nan 0.000 0.284 261 P C -2.528 174.761 177.300 -0.017 0.000 1.253 261 P CA -1.117 61.963 63.100 -0.034 0.000 0.800 261 P CB 0.334 32.017 31.700 -0.027 0.000 0.961 262 P HA 0.367 nan 4.420 nan 0.000 0.276 262 P C -2.108 175.187 177.300 -0.010 0.000 1.252 262 P CA -1.029 62.065 63.100 -0.010 0.000 0.802 262 P CB -0.927 30.769 31.700 -0.007 0.000 1.035 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 263 P CB 0.000 31.698 31.700 -0.004 0.000 0.726