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 2alm_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMKLNRVV VTGYGVTSPI GNTPEEFWNS LATGKIGIGG ITKFDHSDFD DATA SEQUENCE VHNAAEIQDF PFDKYFVKKD TNRFDNYSLY ALYAAQEAVN HANLDVEALN DATA SEQUENCE RDRFGVIVAS GIGGIKEIED QVLRLHEKGP KRVKPMTLPK ALPNMASGNV DATA SEQUENCE AMRFGANGVC KSINTACSSS NDAIGDAFRS IKFGFQDVML VGGTEASITP DATA SEQUENCE FAIAGFQALT ALSTTEDPTR ASIPFDKDRN GFVMGEGSGM LVLESLEHAE DATA SEQUENCE KRGATILAEV VGYGNTCDAY HMTSPHPEGQ GAIKAIKLAL EEAEISPEQV DATA SEQUENCE AYVNAAGTST PANEKGESGA IVAVLGKEVP VSSTKSFTGH LLGAAGAVEA DATA SEQUENCE IVTIEAMRHN FVPMTAGTSE VSDYIEANVV YAQGLEKEIP YAISNTFGFG DATA SEQUENCE GHNAVLAFKR WE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -2 G C 0.000 174.944 174.900 0.073 0.000 0.946 -2 G CA 0.000 45.138 45.100 0.063 0.000 0.502 -1 S N -0.934 114.839 115.700 0.121 0.000 2.522 -1 S HA 0.215 4.684 4.470 -0.002 0.000 0.227 -1 S C 0.669 175.244 174.600 -0.041 0.000 0.986 -1 S CA 0.538 58.791 58.200 0.089 0.000 0.929 -1 S CB -0.254 63.059 63.200 0.188 0.000 0.769 -1 S HN 0.593 nan 8.310 nan 0.000 0.529 0 H N -0.353 118.731 119.070 0.023 0.000 2.834 0 H HA 0.640 5.195 4.556 -0.002 0.000 0.369 0 H C -1.345 173.997 175.328 0.024 0.000 1.174 0 H CA -0.940 55.125 56.048 0.029 0.000 1.165 0 H CB 1.803 31.577 29.762 0.019 0.000 1.820 0 H HN 0.179 nan 8.280 nan 0.000 0.558 1 M N 1.813 121.494 119.600 0.135 0.000 2.263 1 M HA 0.236 4.715 4.480 -0.002 0.000 0.295 1 M C -0.871 175.460 176.300 0.051 0.000 1.028 1 M CA -0.535 54.812 55.300 0.078 0.000 0.921 1 M CB 1.706 34.374 32.600 0.114 0.000 1.601 1 M HN 0.400 nan 8.290 nan 0.000 0.440 2 K N 4.446 124.842 120.400 -0.008 0.000 2.218 2 K HA 0.510 4.829 4.320 -0.002 0.000 0.276 2 K C -1.361 175.161 176.600 -0.129 0.000 1.022 2 K CA -0.387 55.873 56.287 -0.045 0.000 0.946 2 K CB 0.622 33.096 32.500 -0.042 0.000 1.000 2 K HN 0.792 nan 8.250 nan 0.000 0.468 3 L N 3.062 124.187 121.223 -0.162 0.000 2.360 3 L HA 0.353 4.691 4.340 -0.002 0.000 0.271 3 L C -0.297 176.461 176.870 -0.187 0.000 1.057 3 L CA -0.999 53.674 54.840 -0.279 0.000 0.803 3 L CB 1.398 43.277 42.059 -0.300 0.000 1.207 3 L HN 0.730 nan 8.230 nan 0.000 0.445 4 N N 0.178 118.750 118.700 -0.212 0.000 2.312 4 N HA 0.542 5.281 4.740 -0.002 0.000 0.296 4 N C -1.150 174.313 175.510 -0.080 0.000 1.193 4 N CA -0.934 52.048 53.050 -0.113 0.000 0.773 4 N CB 1.522 39.951 38.487 -0.097 0.000 1.435 4 N HN 0.394 nan 8.380 nan 0.000 0.484 5 R N 0.111 120.608 120.500 -0.004 0.000 2.457 5 R HA 0.645 4.984 4.340 -0.002 0.000 0.284 5 R C -0.874 175.465 176.300 0.064 0.000 1.024 5 R CA -0.813 55.326 56.100 0.065 0.000 1.025 5 R CB 1.044 31.407 30.300 0.105 0.000 1.063 5 R HN 0.225 nan 8.270 nan 0.000 0.493 6 V N 3.443 123.443 119.914 0.142 0.000 2.448 6 V HA 0.404 4.523 4.120 -0.002 0.000 0.295 6 V C -0.024 176.122 176.094 0.087 0.000 1.025 6 V CA -0.787 61.592 62.300 0.132 0.000 0.859 6 V CB 1.465 33.462 31.823 0.289 0.000 0.988 6 V HN 0.591 nan 8.190 nan 0.000 0.431 7 V N 2.644 122.554 119.914 -0.007 0.000 2.960 7 V HA 0.795 4.914 4.120 -0.002 0.000 0.315 7 V C -0.408 175.650 176.094 -0.061 0.000 1.087 7 V CA -0.905 61.346 62.300 -0.081 0.000 0.982 7 V CB 2.053 33.701 31.823 -0.292 0.000 1.039 7 V HN 0.476 nan 8.190 nan 0.000 0.437 8 V N 2.661 122.540 119.914 -0.057 0.000 2.370 8 V HA 0.451 4.570 4.120 -0.002 0.000 0.279 8 V C 1.239 177.258 176.094 -0.125 0.000 1.029 8 V CA 0.562 62.836 62.300 -0.043 0.000 0.870 8 V CB 0.903 32.740 31.823 0.025 0.000 0.984 8 V HN 1.179 nan 8.190 nan 0.000 0.451 9 T N 0.129 114.590 114.554 -0.155 0.000 3.044 9 T HA 0.523 4.872 4.350 -0.002 0.000 0.260 9 T C 0.556 175.050 174.700 -0.342 0.000 1.019 9 T CA 0.358 62.328 62.100 -0.218 0.000 0.921 9 T CB 0.463 69.220 68.868 -0.185 0.000 1.053 9 T HN 1.160 nan 8.240 nan 0.000 0.533 10 G N 0.691 109.271 108.800 -0.368 0.000 2.442 10 G HA2 0.494 4.453 3.960 -0.002 0.000 0.296 10 G HA3 0.494 4.453 3.960 -0.002 0.000 0.296 10 G C -1.971 172.727 174.900 -0.337 0.000 1.564 10 G CA -0.862 43.814 45.100 -0.706 0.000 0.828 10 G HN 0.571 nan 8.290 nan 0.000 0.571 11 Y N -1.161 119.013 120.300 -0.209 0.000 2.581 11 Y HA 0.874 5.423 4.550 -0.001 0.000 0.337 11 Y C 0.024 175.969 175.900 0.075 0.000 1.108 11 Y CA -1.314 56.766 58.100 -0.034 0.000 1.033 11 Y CB 1.378 39.806 38.460 -0.055 0.000 1.318 11 Y HN 1.119 nan 8.280 nan 0.000 0.459 12 G N 0.661 109.574 108.800 0.187 0.000 2.574 12 G HA2 0.692 4.650 3.960 -0.002 0.000 0.299 12 G HA3 0.692 4.650 3.960 -0.002 0.000 0.299 12 G C -2.075 172.882 174.900 0.095 0.000 1.298 12 G CA -1.227 43.923 45.100 0.083 0.000 0.952 12 G HN 1.237 nan 8.290 nan 0.000 0.477 13 V N -0.483 119.483 119.914 0.087 0.000 3.077 13 V HA 0.832 4.951 4.120 -0.002 0.000 0.299 13 V C -1.247 174.985 176.094 0.229 0.000 1.276 13 V CA -0.279 62.052 62.300 0.052 0.000 0.993 13 V CB 2.417 34.091 31.823 -0.248 0.000 1.076 13 V HN 1.142 nan 8.190 nan 0.000 0.434 14 T N 3.653 118.332 114.554 0.208 0.000 2.949 14 T HA 0.794 5.142 4.350 -0.002 0.000 0.300 14 T C -0.750 173.974 174.700 0.039 0.000 0.988 14 T CA 0.406 62.641 62.100 0.225 0.000 0.993 14 T CB 0.830 69.883 68.868 0.307 0.000 0.984 14 T HN 1.738 nan 8.240 nan 0.000 0.442 15 S N 4.267 120.029 115.700 0.104 0.000 2.688 15 S HA 0.673 5.142 4.470 -0.002 0.000 0.275 15 S C -2.626 172.047 174.600 0.122 0.000 1.175 15 S CA -1.188 57.074 58.200 0.103 0.000 0.818 15 S CB 1.345 64.701 63.200 0.260 0.000 1.157 15 S HN 0.361 nan 8.310 nan 0.000 0.482 16 P HA 0.147 nan 4.420 nan 0.000 0.230 16 P C 0.906 178.277 177.300 0.118 0.000 1.158 16 P CA 0.731 63.889 63.100 0.097 0.000 0.769 16 P CB -0.304 31.447 31.700 0.085 0.000 0.807 17 I N -6.001 114.668 120.570 0.166 0.000 3.936 17 I HA 0.609 4.777 4.170 -0.002 0.000 0.330 17 I C 0.273 176.495 176.117 0.174 0.000 1.509 17 I CA -0.442 60.936 61.300 0.130 0.000 1.126 17 I CB 0.366 38.397 38.000 0.051 0.000 1.115 17 I HN -0.169 nan 8.210 nan 0.000 0.424 18 G N 1.415 110.360 108.800 0.242 0.000 2.318 18 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.302 18 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.302 18 G C -0.982 174.100 174.900 0.303 0.000 1.633 18 G CA -0.695 44.568 45.100 0.272 0.000 0.965 18 G HN 0.073 nan 8.290 nan 0.000 0.698 19 N N 0.007 118.863 118.700 0.260 0.000 2.234 19 N HA 0.232 4.971 4.740 -0.002 0.000 0.227 19 N C 0.472 176.190 175.510 0.347 0.000 1.151 19 N CA 0.755 53.991 53.050 0.309 0.000 0.865 19 N CB 1.363 39.988 38.487 0.230 0.000 1.066 19 N HN 1.070 nan 8.380 nan 0.000 0.515 20 T N -3.985 110.733 114.554 0.273 0.000 2.868 20 T HA 0.385 4.734 4.350 -0.002 0.000 0.306 20 T C -2.519 172.330 174.700 0.249 0.000 1.224 20 T CA -1.513 60.709 62.100 0.205 0.000 1.012 20 T CB 2.790 71.745 68.868 0.144 0.000 1.221 20 T HN -0.368 nan 8.240 nan 0.000 0.499 21 P HA -0.161 nan 4.420 nan 0.000 0.215 21 P C 1.669 179.197 177.300 0.379 0.000 1.157 21 P CA 1.342 64.648 63.100 0.343 0.000 0.874 21 P CB 0.124 31.925 31.700 0.168 0.000 0.790 22 E N 0.625 120.968 120.200 0.239 0.000 2.051 22 E HA -0.219 4.129 4.350 -0.002 0.000 0.192 22 E C 1.880 178.636 176.600 0.261 0.000 0.991 22 E CA 1.408 57.956 56.400 0.246 0.000 0.799 22 E CB -1.162 28.622 29.700 0.140 0.000 0.748 22 E HN 0.334 nan 8.360 nan 0.000 0.449 23 E N 0.239 120.572 120.200 0.222 0.000 2.051 23 E HA -0.145 4.203 4.350 -0.002 0.000 0.192 23 E C 1.906 178.631 176.600 0.208 0.000 0.991 23 E CA 1.185 57.696 56.400 0.185 0.000 0.799 23 E CB -0.343 29.463 29.700 0.177 0.000 0.748 23 E HN 0.209 nan 8.360 nan 0.000 0.449 24 F N 0.798 120.838 119.950 0.149 0.000 2.065 24 F HA -0.260 4.265 4.527 -0.002 0.000 0.298 24 F C 2.103 177.974 175.800 0.118 0.000 1.112 24 F CA 1.762 59.844 58.000 0.137 0.000 1.212 24 F CB -0.309 38.794 39.000 0.171 0.000 0.975 24 F HN 0.201 nan 8.300 nan 0.000 0.476 25 W N 1.233 122.593 121.300 0.100 0.000 2.402 25 W HA -0.221 4.437 4.660 -0.002 0.000 0.286 25 W C 2.026 178.509 176.519 -0.061 0.000 1.221 25 W CA 1.442 58.767 57.345 -0.033 0.000 1.257 25 W CB -0.751 28.761 29.460 0.087 0.000 1.120 25 W HN 0.193 nan 8.180 nan 0.000 0.551 26 N N 0.493 119.194 118.700 0.001 0.000 2.069 26 N HA -0.198 4.541 4.740 -0.002 0.000 0.191 26 N C 1.866 177.261 175.510 -0.192 0.000 1.031 26 N CA 3.047 56.054 53.050 -0.072 0.000 0.852 26 N CB -0.599 37.911 38.487 0.039 0.000 1.018 26 N HN -0.101 nan 8.380 nan 0.000 0.423 27 S N 0.085 115.685 115.700 -0.168 0.000 2.368 27 S HA -0.079 4.390 4.470 -0.002 0.000 0.225 27 S C 1.980 176.492 174.600 -0.147 0.000 1.030 27 S CA 0.992 59.126 58.200 -0.109 0.000 0.999 27 S CB -0.403 62.757 63.200 -0.067 0.000 0.844 27 S HN 0.305 nan 8.310 nan 0.000 0.459 28 L N 1.230 122.117 121.223 -0.561 0.000 2.027 28 L HA -0.061 4.278 4.340 -0.002 0.000 0.206 28 L C 2.809 179.318 176.870 -0.602 0.000 1.074 28 L CA 1.252 55.531 54.840 -0.934 0.000 0.745 28 L CB -0.700 40.628 42.059 -1.218 0.000 0.898 28 L HN 0.332 nan 8.230 nan 0.000 0.433 29 A N -0.230 122.144 122.820 -0.743 0.000 2.015 29 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 29 A C 2.177 179.622 177.584 -0.233 0.000 1.163 29 A CA 1.821 53.532 52.037 -0.543 0.000 0.646 29 A CB -0.739 17.832 19.000 -0.714 0.000 0.806 29 A HN 0.508 nan 8.150 nan 0.000 0.448 30 T N -4.494 109.970 114.554 -0.149 0.000 3.105 30 T HA 0.420 4.768 4.350 -0.002 0.000 0.253 30 T C 1.193 175.914 174.700 0.035 0.000 1.047 30 T CA 0.858 62.928 62.100 -0.050 0.000 0.944 30 T CB -0.053 68.784 68.868 -0.053 0.000 1.016 30 T HN 1.573 nan 8.240 nan 0.000 0.544 31 G N 2.045 110.941 108.800 0.161 0.000 2.225 31 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.267 31 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.267 31 G C -0.150 174.736 174.900 -0.023 0.000 1.024 31 G CA 0.026 45.236 45.100 0.184 0.000 0.784 31 G HN 0.635 nan 8.290 nan 0.000 0.507 32 K N 0.729 121.188 120.400 0.098 0.000 2.250 32 K HA 0.468 4.787 4.320 -0.002 0.000 0.280 32 K C 1.343 177.916 176.600 -0.044 0.000 1.098 32 K CA -0.510 55.769 56.287 -0.012 0.000 0.916 32 K CB 0.701 33.215 32.500 0.023 0.000 1.209 32 K HN 0.622 nan 8.250 nan 0.000 0.461 33 I N -1.639 118.780 120.570 -0.250 0.000 2.945 33 I HA 0.299 4.468 4.170 -0.002 0.000 0.292 33 I C 0.808 176.893 176.117 -0.054 0.000 1.093 33 I CA -0.229 60.927 61.300 -0.240 0.000 1.336 33 I CB 1.041 38.834 38.000 -0.344 0.000 1.435 33 I HN 0.525 nan 8.210 nan 0.000 0.593 34 G N 5.254 114.058 108.800 0.006 0.000 3.690 34 G HA2 0.376 4.335 3.960 -0.002 0.000 0.283 34 G HA3 0.376 4.335 3.960 -0.002 0.000 0.283 34 G C 0.222 175.131 174.900 0.015 0.000 1.057 34 G CA -0.283 44.835 45.100 0.030 0.000 0.821 34 G HN 0.517 nan 8.290 nan 0.000 0.526 35 I N 1.132 121.695 120.570 -0.012 0.000 2.396 35 I HA 0.628 4.797 4.170 -0.002 0.000 0.292 35 I C 0.780 176.881 176.117 -0.026 0.000 0.999 35 I CA -0.225 61.066 61.300 -0.015 0.000 1.310 35 I CB 1.754 39.740 38.000 -0.022 0.000 1.404 35 I HN 0.119 nan 8.210 nan 0.000 0.496 36 G N 3.102 111.883 108.800 -0.030 0.000 2.548 36 G HA2 0.511 4.469 3.960 -0.002 0.000 0.301 36 G HA3 0.511 4.469 3.960 -0.002 0.000 0.301 36 G C -0.733 174.131 174.900 -0.060 0.000 1.349 36 G CA -0.638 44.441 45.100 -0.036 0.000 0.792 36 G HN 0.784 nan 8.290 nan 0.000 0.481 37 G N -0.691 108.076 108.800 -0.056 0.000 2.353 37 G HA2 0.407 4.366 3.960 -0.002 0.000 0.239 37 G HA3 0.407 4.366 3.960 -0.002 0.000 0.239 37 G C 0.394 175.224 174.900 -0.115 0.000 1.295 37 G CA -0.274 44.773 45.100 -0.089 0.000 0.884 37 G HN 0.642 nan 8.290 nan 0.000 0.537 38 I N 1.708 122.122 120.570 -0.259 0.000 2.668 38 I HA 0.003 4.172 4.170 -0.002 0.000 0.285 38 I C 1.777 177.826 176.117 -0.112 0.000 1.168 38 I CA 0.700 61.834 61.300 -0.276 0.000 1.424 38 I CB 0.935 38.597 38.000 -0.563 0.000 1.377 38 I HN 0.700 nan 8.210 nan 0.000 0.560 39 T N 1.448 115.937 114.554 -0.109 0.000 2.975 39 T HA 0.130 4.479 4.350 -0.002 0.000 0.257 39 T C 1.393 176.057 174.700 -0.060 0.000 1.003 39 T CA -0.362 61.706 62.100 -0.053 0.000 0.932 39 T CB 0.189 69.049 68.868 -0.014 0.000 1.087 39 T HN 0.413 nan 8.240 nan 0.000 0.512 40 K N 1.237 121.581 120.400 -0.093 0.000 2.362 40 K HA 0.174 4.493 4.320 -0.002 0.000 0.200 40 K C 0.158 176.859 176.600 0.169 0.000 1.046 40 K CA 0.682 56.996 56.287 0.045 0.000 0.952 40 K CB -0.266 32.321 32.500 0.145 0.000 0.753 40 K HN 0.736 nan 8.250 nan 0.000 0.466 41 F N -2.800 117.161 119.950 0.020 0.000 2.842 41 F HA 0.234 4.759 4.527 -0.002 0.000 0.319 41 F C -1.142 174.645 175.800 -0.022 0.000 1.159 41 F CA -1.797 56.203 58.000 -0.000 0.000 0.902 41 F CB 0.443 39.437 39.000 -0.011 0.000 1.311 41 F HN -0.319 nan 8.300 nan 0.000 0.453 42 D N 1.473 122.018 120.400 0.241 0.000 2.385 42 D HA 0.044 4.683 4.640 -0.002 0.000 0.260 42 D C 0.654 177.063 176.300 0.183 0.000 1.326 42 D CA 0.408 54.462 54.000 0.090 0.000 1.023 42 D CB 0.001 40.880 40.800 0.131 0.000 1.083 42 D HN 0.800 nan 8.370 nan 0.000 0.517 43 H N 0.095 119.163 119.070 -0.003 0.000 2.539 43 H HA 0.086 4.640 4.556 -0.002 0.000 0.269 43 H C 1.690 177.218 175.328 0.334 0.000 0.980 43 H CA 0.426 56.458 56.048 -0.026 0.000 1.152 43 H CB -0.064 29.506 29.762 -0.321 0.000 1.407 43 H HN 0.191 nan 8.280 nan 0.000 0.564 44 S N -0.165 115.571 115.700 0.060 0.000 2.462 44 S HA -0.234 4.235 4.470 -0.002 0.000 0.243 44 S C 0.692 175.471 174.600 0.298 0.000 1.003 44 S CA 1.627 59.906 58.200 0.131 0.000 0.970 44 S CB -0.241 62.962 63.200 0.005 0.000 0.762 44 S HN 0.547 nan 8.310 nan 0.000 0.510 45 D N -0.498 120.153 120.400 0.418 0.000 2.398 45 D HA 0.360 4.999 4.640 -0.002 0.000 0.210 45 D C -0.249 176.214 176.300 0.271 0.000 1.094 45 D CA -0.156 54.017 54.000 0.288 0.000 0.839 45 D CB 0.149 41.044 40.800 0.157 0.000 0.963 45 D HN 0.336 nan 8.370 nan 0.000 0.506 46 F N 0.667 120.722 119.950 0.174 0.000 2.375 46 F HA 0.265 4.790 4.527 -0.002 0.000 0.317 46 F C 1.420 177.181 175.800 -0.066 0.000 1.124 46 F CA -0.890 57.150 58.000 0.066 0.000 1.050 46 F CB 0.603 39.656 39.000 0.089 0.000 1.314 46 F HN -0.254 nan 8.300 nan 0.000 0.511 47 D N -0.283 120.158 120.400 0.070 0.000 2.360 47 D HA 0.132 4.771 4.640 -0.002 0.000 0.210 47 D C -0.293 175.858 176.300 -0.249 0.000 1.047 47 D CA 0.664 54.626 54.000 -0.062 0.000 0.854 47 D CB 0.408 41.199 40.800 -0.015 0.000 0.936 47 D HN -0.024 nan 8.370 nan 0.000 0.514 48 V N 1.158 120.885 119.914 -0.311 0.000 2.555 48 V HA 0.225 4.343 4.120 -0.002 0.000 0.302 48 V C 0.234 175.941 176.094 -0.645 0.000 1.038 48 V CA -0.599 61.484 62.300 -0.361 0.000 0.887 48 V CB 2.192 33.926 31.823 -0.149 0.000 0.991 48 V HN 0.176 nan 8.190 nan 0.000 0.434 49 H N 2.147 121.099 119.070 -0.197 0.000 3.078 49 H HA 0.376 4.931 4.556 -0.002 0.000 0.263 49 H C -0.285 174.762 175.328 -0.468 0.000 1.177 49 H CA -0.267 55.487 56.048 -0.490 0.000 1.128 49 H CB 0.834 30.426 29.762 -0.284 0.000 1.623 49 H HN 0.474 nan 8.280 nan 0.000 0.592 50 N N 0.988 119.561 118.700 -0.212 0.000 2.240 50 N HA 0.649 5.387 4.740 -0.002 0.000 0.302 50 N C -0.770 174.662 175.510 -0.131 0.000 1.106 50 N CA -0.262 52.696 53.050 -0.153 0.000 0.778 50 N CB 3.002 41.440 38.487 -0.081 0.000 1.431 50 N HN 0.217 nan 8.380 nan 0.000 0.479 51 A N -0.007 122.754 122.820 -0.097 0.000 2.605 51 A HA 0.749 5.067 4.320 -0.002 0.000 0.294 51 A C -1.462 176.113 177.584 -0.016 0.000 1.062 51 A CA -0.715 51.294 52.037 -0.048 0.000 0.682 51 A CB 0.986 19.948 19.000 -0.063 0.000 1.278 51 A HN 0.589 nan 8.150 nan 0.000 0.410 52 A N 1.624 124.458 122.820 0.023 0.000 2.478 52 A HA 0.597 4.916 4.320 -0.002 0.000 0.327 52 A C 0.033 177.641 177.584 0.041 0.000 1.431 52 A CA -0.168 51.891 52.037 0.038 0.000 1.014 52 A CB -0.442 18.598 19.000 0.067 0.000 1.143 52 A HN 0.704 nan 8.150 nan 0.000 0.532 53 E N 1.298 121.516 120.200 0.030 0.000 2.250 53 E HA 0.528 4.877 4.350 -0.002 0.000 0.265 53 E C -0.884 175.740 176.600 0.040 0.000 1.033 53 E CA -0.654 55.769 56.400 0.038 0.000 0.888 53 E CB 1.707 31.427 29.700 0.033 0.000 1.151 53 E HN 0.611 nan 8.360 nan 0.000 0.412 54 I N 2.008 122.601 120.570 0.039 0.000 2.330 54 I HA 0.076 4.245 4.170 -0.002 0.000 0.286 54 I C 0.388 176.563 176.117 0.097 0.000 1.025 54 I CA 0.069 61.397 61.300 0.046 0.000 1.197 54 I CB 0.816 38.784 38.000 -0.054 0.000 1.358 54 I HN 0.419 nan 8.210 nan 0.000 0.467 55 Q N 3.576 123.433 119.800 0.096 0.000 2.247 55 Q HA 0.056 4.394 4.340 -0.002 0.000 0.211 55 Q C -0.160 175.908 176.000 0.112 0.000 0.861 55 Q CA 0.063 55.924 55.803 0.096 0.000 0.949 55 Q CB 0.559 29.335 28.738 0.063 0.000 1.115 55 Q HN 0.677 nan 8.270 nan 0.000 0.507 56 D N -0.645 119.836 120.400 0.135 0.000 2.740 56 D HA -0.011 4.628 4.640 -0.002 0.000 0.301 56 D C -0.513 175.880 176.300 0.154 0.000 1.408 56 D CA -0.680 53.394 54.000 0.123 0.000 0.808 56 D CB -0.592 40.261 40.800 0.087 0.000 1.128 56 D HN -0.046 nan 8.370 nan 0.000 0.465 57 F N 2.814 122.795 119.950 0.051 0.000 2.571 57 F HA 0.230 4.756 4.527 -0.001 0.000 0.390 57 F C -1.821 174.017 175.800 0.062 0.000 1.043 57 F CA -1.990 56.032 58.000 0.036 0.000 1.164 57 F CB 0.667 39.754 39.000 0.145 0.000 1.049 57 F HN -0.171 nan 8.300 nan 0.000 0.552 58 P HA -0.037 nan 4.420 nan 0.000 0.238 58 P C 0.618 177.594 177.300 -0.540 0.000 1.729 58 P CA 0.424 63.242 63.100 -0.470 0.000 1.055 58 P CB -0.572 30.920 31.700 -0.346 0.000 1.980 59 F N 1.999 121.687 119.950 -0.437 0.000 2.095 59 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 59 F C 1.665 177.514 175.800 0.082 0.000 1.104 59 F CA 1.846 59.809 58.000 -0.062 0.000 1.232 59 F CB -0.101 38.983 39.000 0.140 0.000 0.987 59 F HN 0.085 nan 8.300 nan 0.000 0.475 60 D N 0.154 120.595 120.400 0.067 0.000 2.178 60 D HA -0.203 4.436 4.640 -0.002 0.000 0.201 60 D C 2.177 178.355 176.300 -0.204 0.000 0.980 60 D CA 1.034 55.015 54.000 -0.033 0.000 0.842 60 D CB -0.427 40.389 40.800 0.027 0.000 0.948 60 D HN 0.338 nan 8.370 nan 0.000 0.472 61 K N -0.303 119.922 120.400 -0.293 0.000 2.034 61 K HA -0.215 4.103 4.320 -0.002 0.000 0.214 61 K C 1.212 177.348 176.600 -0.772 0.000 1.051 61 K CA 1.600 57.555 56.287 -0.553 0.000 0.931 61 K CB -0.027 32.091 32.500 -0.636 0.000 0.715 61 K HN 0.270 nan 8.250 nan 0.000 0.446 62 Y N -2.475 117.560 120.300 -0.441 0.000 2.432 62 Y HA 0.268 4.817 4.550 -0.002 0.000 0.252 62 Y C -0.038 175.335 175.900 -0.877 0.000 1.097 62 Y CA -1.028 56.666 58.100 -0.676 0.000 1.250 62 Y CB 0.664 38.603 38.460 -0.868 0.000 1.245 62 Y HN -0.148 nan 8.280 nan 0.000 0.522 63 F N 0.253 120.050 119.950 -0.255 0.000 2.541 63 F HA 0.635 5.161 4.527 -0.001 0.000 0.331 63 F C -0.036 175.550 175.800 -0.357 0.000 1.057 63 F CA -1.776 55.970 58.000 -0.424 0.000 0.975 63 F CB 1.424 39.859 39.000 -0.942 0.000 1.246 63 F HN -0.383 nan 8.300 nan 0.000 0.484 64 V N -0.985 118.983 119.914 0.090 0.000 2.769 64 V HA 0.456 4.575 4.120 -0.002 0.000 0.312 64 V C 0.699 177.011 176.094 0.364 0.000 1.061 64 V CA -1.211 61.200 62.300 0.184 0.000 0.931 64 V CB 1.697 33.606 31.823 0.143 0.000 1.010 64 V HN 0.856 nan 8.190 nan 0.000 0.433 65 K N 1.305 121.951 120.400 0.410 0.000 2.077 65 K HA -0.238 4.081 4.320 -0.002 0.000 0.213 65 K C 1.912 178.684 176.600 0.286 0.000 1.051 65 K CA 2.522 59.041 56.287 0.386 0.000 0.929 65 K CB -0.172 32.457 32.500 0.214 0.000 0.715 65 K HN 0.786 nan 8.250 nan 0.000 0.451 66 K N 0.346 120.866 120.400 0.201 0.000 2.218 66 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 66 K C 1.419 178.108 176.600 0.148 0.000 1.046 66 K CA 1.458 57.828 56.287 0.139 0.000 0.933 66 K CB -0.072 32.487 32.500 0.099 0.000 0.728 66 K HN 0.275 nan 8.250 nan 0.000 0.454 67 D N 0.070 120.623 120.400 0.256 0.000 2.351 67 D HA -0.102 4.536 4.640 -0.002 0.000 0.216 67 D C 1.703 178.166 176.300 0.272 0.000 0.968 67 D CA 1.360 55.551 54.000 0.318 0.000 0.899 67 D CB -0.027 41.094 40.800 0.535 0.000 0.907 67 D HN 0.400 nan 8.370 nan 0.000 0.514 68 T N -2.006 112.688 114.554 0.233 0.000 3.085 68 T HA -0.016 4.332 4.350 -0.002 0.000 0.263 68 T C 1.340 176.066 174.700 0.043 0.000 1.127 68 T CA 0.321 62.506 62.100 0.142 0.000 1.103 68 T CB 0.076 69.001 68.868 0.095 0.000 0.921 68 T HN -0.057 nan 8.240 nan 0.000 0.510 69 N N 0.841 119.546 118.700 0.008 0.000 2.353 69 N HA 0.165 4.904 4.740 -0.002 0.000 0.185 69 N C 1.684 177.123 175.510 -0.119 0.000 1.098 69 N CA 0.238 53.265 53.050 -0.038 0.000 0.872 69 N CB 0.248 38.720 38.487 -0.025 0.000 0.970 69 N HN 0.501 nan 8.380 nan 0.000 0.467 70 R N -0.608 119.753 120.500 -0.231 0.000 2.140 70 R HA 0.219 4.558 4.340 -0.002 0.000 0.200 70 R C -0.396 175.535 176.300 -0.615 0.000 1.069 70 R CA 0.469 56.242 56.100 -0.546 0.000 1.088 70 R CB 0.452 30.197 30.300 -0.925 0.000 1.012 70 R HN -0.085 nan 8.270 nan 0.000 0.500 71 F N 0.606 120.542 119.950 -0.024 0.000 2.546 71 F HA 0.344 4.870 4.527 -0.002 0.000 0.320 71 F C -0.056 175.698 175.800 -0.077 0.000 1.076 71 F CA -1.367 56.591 58.000 -0.069 0.000 0.928 71 F CB 1.026 39.943 39.000 -0.137 0.000 1.189 71 F HN -0.106 nan 8.300 nan 0.000 0.465 72 D N 0.859 121.341 120.400 0.136 0.000 2.348 72 D HA 0.093 4.731 4.640 -0.002 0.000 0.249 72 D C 0.564 176.819 176.300 -0.075 0.000 1.110 72 D CA -0.184 53.865 54.000 0.081 0.000 0.967 72 D CB 1.104 42.043 40.800 0.232 0.000 1.139 72 D HN 0.485 nan 8.370 nan 0.000 0.466 73 N N 0.765 119.354 118.700 -0.186 0.000 2.091 73 N HA -0.276 4.463 4.740 -0.002 0.000 0.193 73 N C 1.610 176.677 175.510 -0.738 0.000 1.021 73 N CA 1.479 54.179 53.050 -0.583 0.000 0.862 73 N CB -0.792 37.334 38.487 -0.601 0.000 1.018 73 N HN 0.598 nan 8.380 nan 0.000 0.429 74 Y N 0.265 120.347 120.300 -0.363 0.000 2.256 74 Y HA -0.081 4.468 4.550 -0.002 0.000 0.288 74 Y C 2.057 177.912 175.900 -0.076 0.000 1.155 74 Y CA 1.495 59.508 58.100 -0.146 0.000 1.203 74 Y CB -0.516 37.932 38.460 -0.020 0.000 0.980 74 Y HN -0.070 nan 8.280 nan 0.000 0.530 75 S N 0.650 115.866 115.700 -0.807 0.000 2.406 75 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 75 S C 1.915 176.275 174.600 -0.399 0.000 1.030 75 S CA 0.838 58.630 58.200 -0.679 0.000 0.958 75 S CB -0.409 62.519 63.200 -0.453 0.000 0.811 75 S HN 0.476 nan 8.310 nan 0.000 0.489 76 L N 0.387 121.351 121.223 -0.433 0.000 2.012 76 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 76 L C 2.186 179.097 176.870 0.067 0.000 1.073 76 L CA 1.640 56.221 54.840 -0.431 0.000 0.748 76 L CB -0.717 41.026 42.059 -0.526 0.000 0.891 76 L HN 0.423 nan 8.230 nan 0.000 0.431 77 Y N -0.510 119.738 120.300 -0.087 0.000 2.128 77 Y HA -0.326 4.222 4.550 -0.002 0.000 0.284 77 Y C 2.724 178.738 175.900 0.190 0.000 1.154 77 Y CA 0.362 58.494 58.100 0.053 0.000 1.149 77 Y CB -0.362 38.064 38.460 -0.055 0.000 0.976 77 Y HN 0.231 nan 8.280 nan 0.000 0.505 78 A N 0.433 123.389 122.820 0.226 0.000 1.877 78 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 78 A C 2.201 179.882 177.584 0.162 0.000 1.186 78 A CA 1.484 53.608 52.037 0.146 0.000 0.620 78 A CB -1.084 17.934 19.000 0.031 0.000 0.822 78 A HN 0.453 nan 8.150 nan 0.000 0.443 79 L N -2.140 119.175 121.223 0.154 0.000 2.017 79 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 79 L C 2.605 179.612 176.870 0.229 0.000 1.073 79 L CA 2.019 56.967 54.840 0.180 0.000 0.745 79 L CB -0.715 41.421 42.059 0.128 0.000 0.894 79 L HN 0.611 nan 8.230 nan 0.000 0.432 80 Y N 0.654 121.145 120.300 0.317 0.000 2.070 80 Y HA -0.329 4.220 4.550 -0.002 0.000 0.280 80 Y C 2.489 178.467 175.900 0.129 0.000 1.148 80 Y CA 1.500 59.746 58.100 0.243 0.000 1.125 80 Y CB -0.503 38.325 38.460 0.614 0.000 0.975 80 Y HN 0.108 nan 8.280 nan 0.000 0.492 81 A N 0.809 123.762 122.820 0.221 0.000 1.892 81 A HA -0.222 4.096 4.320 -0.002 0.000 0.218 81 A C 2.446 179.997 177.584 -0.055 0.000 1.188 81 A CA 2.509 54.585 52.037 0.066 0.000 0.631 81 A CB -1.684 17.419 19.000 0.172 0.000 0.822 81 A HN 0.699 nan 8.150 nan 0.000 0.447 82 A N -1.230 121.581 122.820 -0.016 0.000 1.933 82 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 82 A C 2.154 179.626 177.584 -0.188 0.000 1.175 82 A CA 2.170 54.147 52.037 -0.101 0.000 0.628 82 A CB -0.499 18.476 19.000 -0.042 0.000 0.814 82 A HN 0.572 nan 8.150 nan 0.000 0.444 83 Q N 0.002 119.749 119.800 -0.088 0.000 2.020 83 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 83 Q C 1.931 177.790 176.000 -0.236 0.000 0.982 83 Q CA 2.028 57.759 55.803 -0.121 0.000 0.838 83 Q CB -0.319 28.067 28.738 -0.587 0.000 0.899 83 Q HN 0.613 nan 8.270 nan 0.000 0.423 84 E N 0.107 120.107 120.200 -0.333 0.000 2.070 84 E HA -0.234 4.115 4.350 -0.002 0.000 0.197 84 E C 1.867 178.396 176.600 -0.118 0.000 1.004 84 E CA 1.370 57.634 56.400 -0.227 0.000 0.805 84 E CB -0.511 29.004 29.700 -0.308 0.000 0.744 84 E HN 0.498 nan 8.360 nan 0.000 0.451 85 A N 0.934 123.681 122.820 -0.121 0.000 1.908 85 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 85 A C 2.631 180.131 177.584 -0.140 0.000 1.181 85 A CA 1.621 53.598 52.037 -0.100 0.000 0.627 85 A CB -0.645 18.298 19.000 -0.096 0.000 0.818 85 A HN 0.148 nan 8.150 nan 0.000 0.445 86 V N 0.816 120.619 119.914 -0.185 0.000 2.358 86 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 86 V C 2.230 178.273 176.094 -0.085 0.000 1.047 86 V CA 2.003 64.195 62.300 -0.180 0.000 1.035 86 V CB -0.924 30.756 31.823 -0.239 0.000 0.658 86 V HN 0.542 nan 8.190 nan 0.000 0.452 87 N N -0.394 118.277 118.700 -0.048 0.000 2.188 87 N HA -0.174 4.565 4.740 -0.002 0.000 0.184 87 N C 1.832 177.349 175.510 0.011 0.000 1.018 87 N CA 1.638 54.683 53.050 -0.008 0.000 0.858 87 N CB -0.499 37.993 38.487 0.009 0.000 0.989 87 N HN 0.710 nan 8.380 nan 0.000 0.426 88 H N -0.156 118.827 119.070 -0.144 0.000 2.389 88 H HA 0.111 4.666 4.556 -0.002 0.000 0.299 88 H C 1.339 176.565 175.328 -0.170 0.000 1.081 88 H CA 0.979 56.916 56.048 -0.184 0.000 1.345 88 H CB 0.268 29.855 29.762 -0.292 0.000 1.393 88 H HN 0.206 nan 8.280 nan 0.000 0.520 89 A N 0.231 122.968 122.820 -0.139 0.000 2.251 89 A HA 0.004 4.323 4.320 -0.002 0.000 0.209 89 A C 0.822 178.336 177.584 -0.117 0.000 1.187 89 A CA 0.538 52.454 52.037 -0.201 0.000 0.823 89 A CB -0.231 18.639 19.000 -0.215 0.000 0.846 89 A HN 0.738 nan 8.150 nan 0.000 0.486 90 N N -2.478 116.180 118.700 -0.070 0.000 2.678 90 N HA -0.179 4.559 4.740 -0.002 0.000 0.250 90 N C -0.303 175.165 175.510 -0.069 0.000 1.136 90 N CA 0.779 53.797 53.050 -0.053 0.000 0.757 90 N CB -1.498 36.962 38.487 -0.046 0.000 1.135 90 N HN 0.462 nan 8.380 nan 0.000 0.565 91 L N 1.099 122.263 121.223 -0.097 0.000 2.565 91 L HA 0.135 4.473 4.340 -0.002 0.000 0.275 91 L C 0.047 176.856 176.870 -0.101 0.000 1.137 91 L CA 0.206 54.971 54.840 -0.125 0.000 0.915 91 L CB 0.187 42.133 42.059 -0.190 0.000 1.232 91 L HN 0.055 nan 8.230 nan 0.000 0.473 92 D N 3.025 123.374 120.400 -0.084 0.000 2.393 92 D HA 0.118 4.757 4.640 -0.002 0.000 0.232 92 D C 1.266 177.519 176.300 -0.078 0.000 1.192 92 D CA -0.078 53.891 54.000 -0.053 0.000 0.882 92 D CB 0.963 41.740 40.800 -0.038 0.000 1.038 92 D HN 0.406 nan 8.370 nan 0.000 0.499 93 V N 1.414 121.295 119.914 -0.054 0.000 2.867 93 V HA -0.132 3.986 4.120 -0.002 0.000 0.260 93 V C 1.210 177.300 176.094 -0.007 0.000 1.099 93 V CA 1.243 63.499 62.300 -0.072 0.000 1.122 93 V CB -0.715 31.181 31.823 0.123 0.000 0.708 93 V HN 0.476 nan 8.190 nan 0.000 0.490 94 E N 1.269 121.474 120.200 0.008 0.000 2.489 94 E HA 0.311 4.660 4.350 -0.002 0.000 0.193 94 E C 1.897 178.497 176.600 -0.001 0.000 1.057 94 E CA 0.708 57.118 56.400 0.018 0.000 0.866 94 E CB 0.102 29.813 29.700 0.019 0.000 0.916 94 E HN 0.718 nan 8.360 nan 0.000 0.500 95 A N 0.769 123.575 122.820 -0.024 0.000 2.303 95 A HA 0.206 4.525 4.320 -0.002 0.000 0.217 95 A C 0.810 178.377 177.584 -0.028 0.000 1.205 95 A CA -0.250 51.770 52.037 -0.029 0.000 0.875 95 A CB 0.211 19.185 19.000 -0.042 0.000 0.910 95 A HN 0.057 nan 8.150 nan 0.000 0.501 96 L N 0.547 121.744 121.223 -0.045 0.000 2.418 96 L HA 0.190 4.529 4.340 -0.002 0.000 0.265 96 L C 0.402 177.286 176.870 0.024 0.000 1.143 96 L CA -0.634 54.178 54.840 -0.046 0.000 0.809 96 L CB 0.464 42.392 42.059 -0.219 0.000 1.124 96 L HN 0.233 nan 8.230 nan 0.000 0.456 97 N N 1.923 120.660 118.700 0.061 0.000 2.968 97 N HA 0.076 4.815 4.740 -0.002 0.000 0.271 97 N C 0.875 176.453 175.510 0.114 0.000 1.174 97 N CA -0.064 53.035 53.050 0.081 0.000 1.096 97 N CB 0.270 38.813 38.487 0.094 0.000 1.403 97 N HN 0.460 nan 8.380 nan 0.000 0.522 98 R N 0.392 120.975 120.500 0.140 0.000 2.332 98 R HA -0.126 4.213 4.340 -0.002 0.000 0.239 98 R C 0.285 176.704 176.300 0.199 0.000 1.160 98 R CA 1.080 57.324 56.100 0.240 0.000 1.020 98 R CB 0.187 30.614 30.300 0.211 0.000 0.859 98 R HN 0.461 nan 8.270 nan 0.000 0.478 99 D N -0.200 120.281 120.400 0.134 0.000 2.333 99 D HA -0.014 4.625 4.640 -0.002 0.000 0.208 99 D C 1.318 177.682 176.300 0.107 0.000 0.984 99 D CA 0.576 54.637 54.000 0.101 0.000 0.873 99 D CB 0.262 41.108 40.800 0.077 0.000 0.935 99 D HN 0.124 nan 8.370 nan 0.000 0.521 100 R N 0.152 120.726 120.500 0.123 0.000 2.393 100 R HA 0.102 4.441 4.340 -0.002 0.000 0.244 100 R C 0.009 176.398 176.300 0.148 0.000 0.920 100 R CA -0.348 55.814 56.100 0.103 0.000 1.076 100 R CB 0.012 30.351 30.300 0.065 0.000 1.119 100 R HN 0.030 nan 8.270 nan 0.000 0.524 101 F N 1.323 121.262 119.950 -0.019 0.000 2.334 101 F HA 0.620 5.147 4.527 -0.001 0.000 0.367 101 F C 0.080 175.872 175.800 -0.013 0.000 1.115 101 F CA -1.739 56.241 58.000 -0.034 0.000 1.116 101 F CB 0.893 39.882 39.000 -0.018 0.000 1.230 101 F HN -0.021 nan 8.300 nan 0.000 0.484 102 G N 4.064 112.852 108.800 -0.021 0.000 2.600 102 G HA2 0.664 4.623 3.960 -0.002 0.000 0.303 102 G HA3 0.664 4.623 3.960 -0.002 0.000 0.303 102 G C -2.018 172.740 174.900 -0.237 0.000 1.253 102 G CA -0.856 44.142 45.100 -0.170 0.000 0.974 102 G HN 0.486 nan 8.290 nan 0.000 0.483 103 V N 0.485 120.285 119.914 -0.191 0.000 2.709 103 V HA 0.548 4.667 4.120 -0.002 0.000 0.308 103 V C -0.650 175.403 176.094 -0.067 0.000 1.062 103 V CA -0.507 61.707 62.300 -0.143 0.000 0.901 103 V CB 1.809 33.538 31.823 -0.156 0.000 1.003 103 V HN 0.641 nan 8.190 nan 0.000 0.425 104 I N 4.388 124.936 120.570 -0.038 0.000 2.503 104 I HA 0.430 4.599 4.170 -0.002 0.000 0.282 104 I C -1.075 175.045 176.117 0.005 0.000 1.059 104 I CA -0.587 60.705 61.300 -0.013 0.000 1.081 104 I CB 2.149 40.142 38.000 -0.012 0.000 1.210 104 I HN 0.299 nan 8.210 nan 0.000 0.450 105 V N 5.620 125.549 119.914 0.025 0.000 2.350 105 V HA 0.608 4.726 4.120 -0.002 0.000 0.285 105 V C 0.540 176.679 176.094 0.075 0.000 1.014 105 V CA -0.504 61.827 62.300 0.052 0.000 0.831 105 V CB 1.427 33.287 31.823 0.063 0.000 1.000 105 V HN 0.778 nan 8.190 nan 0.000 0.433 106 A N 3.873 126.735 122.820 0.070 0.000 2.286 106 A HA 0.890 5.209 4.320 -0.002 0.000 0.286 106 A C 0.159 177.807 177.584 0.108 0.000 1.097 106 A CA -0.240 51.841 52.037 0.073 0.000 0.821 106 A CB 1.319 20.349 19.000 0.050 0.000 1.076 106 A HN 0.927 nan 8.150 nan 0.000 0.490 107 S N -1.073 114.684 115.700 0.095 0.000 2.558 107 S HA 0.508 4.976 4.470 -0.002 0.000 0.277 107 S C 0.643 175.275 174.600 0.054 0.000 1.143 107 S CA 0.123 58.383 58.200 0.100 0.000 0.865 107 S CB 0.962 64.253 63.200 0.151 0.000 1.102 107 S HN 1.477 nan 8.310 nan 0.000 0.454 108 G N 1.730 110.560 108.800 0.050 0.000 2.459 108 G HA2 0.203 4.161 3.960 -0.002 0.000 0.213 108 G HA3 0.203 4.161 3.960 -0.002 0.000 0.213 108 G C 0.743 175.659 174.900 0.028 0.000 1.155 108 G CA 0.678 45.812 45.100 0.057 0.000 0.811 108 G HN 0.772 nan 8.290 nan 0.000 0.534 109 I N -0.746 119.814 120.570 -0.017 0.000 4.219 109 I HA 0.352 4.521 4.170 -0.002 0.000 0.329 109 I C 1.383 177.376 176.117 -0.207 0.000 1.427 109 I CA -0.255 61.013 61.300 -0.053 0.000 1.151 109 I CB 0.266 38.281 38.000 0.025 0.000 1.369 109 I HN 0.234 nan 8.210 nan 0.000 0.521 110 G N 2.016 110.561 108.800 -0.425 0.000 2.602 110 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.306 110 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.306 110 G C 0.620 174.951 174.900 -0.950 0.000 1.301 110 G CA 0.092 44.507 45.100 -1.142 0.000 0.974 110 G HN 0.701 nan 8.290 nan 0.000 0.547 111 G N -0.868 107.498 108.800 -0.723 0.000 3.101 111 G HA2 0.445 4.404 3.960 -0.002 0.000 0.272 111 G HA3 0.445 4.404 3.960 -0.002 0.000 0.272 111 G C 1.031 175.887 174.900 -0.074 0.000 0.801 111 G CA 0.542 45.563 45.100 -0.132 0.000 1.978 111 G HN 0.915 nan 8.290 nan 0.000 0.591 112 I N 1.311 121.847 120.570 -0.057 0.000 2.493 112 I HA -0.031 4.138 4.170 -0.002 0.000 0.254 112 I C 2.474 178.606 176.117 0.026 0.000 1.160 112 I CA 1.229 62.535 61.300 0.010 0.000 1.445 112 I CB 0.068 38.127 38.000 0.099 0.000 1.086 112 I HN 0.428 nan 8.210 nan 0.000 0.433 113 K N 0.355 120.776 120.400 0.035 0.000 2.057 113 K HA -0.268 4.050 4.320 -0.002 0.000 0.207 113 K C 2.146 178.751 176.600 0.008 0.000 1.049 113 K CA 1.843 58.148 56.287 0.031 0.000 0.931 113 K CB -0.201 32.323 32.500 0.039 0.000 0.714 113 K HN 0.326 nan 8.250 nan 0.000 0.440 114 E N 0.914 121.120 120.200 0.011 0.000 2.047 114 E HA -0.145 4.203 4.350 -0.002 0.000 0.191 114 E C 1.818 178.405 176.600 -0.021 0.000 0.987 114 E CA 1.543 57.945 56.400 0.003 0.000 0.799 114 E CB -0.157 29.555 29.700 0.021 0.000 0.752 114 E HN 0.411 nan 8.360 nan 0.000 0.449 115 I N 0.772 121.320 120.570 -0.037 0.000 2.127 115 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 115 I C 2.637 178.692 176.117 -0.104 0.000 1.075 115 I CA 1.873 63.130 61.300 -0.072 0.000 1.334 115 I CB -0.490 37.452 38.000 -0.096 0.000 1.040 115 I HN 0.313 nan 8.210 nan 0.000 0.405 116 E N 1.288 121.417 120.200 -0.119 0.000 2.033 116 E HA -0.299 4.050 4.350 -0.002 0.000 0.199 116 E C 1.709 178.262 176.600 -0.078 0.000 1.011 116 E CA 2.256 58.571 56.400 -0.142 0.000 0.815 116 E CB -0.009 29.642 29.700 -0.081 0.000 0.755 116 E HN 0.421 nan 8.360 nan 0.000 0.451 117 D N 0.236 120.610 120.400 -0.043 0.000 2.092 117 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 117 D C 2.103 178.390 176.300 -0.021 0.000 0.994 117 D CA 1.215 55.201 54.000 -0.023 0.000 0.828 117 D CB -0.331 40.462 40.800 -0.011 0.000 0.963 117 D HN 0.197 nan 8.370 nan 0.000 0.450 118 Q N 0.166 119.951 119.800 -0.025 0.000 2.226 118 Q HA -0.047 4.292 4.340 -0.002 0.000 0.204 118 Q C 2.371 178.362 176.000 -0.015 0.000 0.975 118 Q CA 0.352 56.142 55.803 -0.022 0.000 0.866 118 Q CB -0.316 28.407 28.738 -0.025 0.000 0.915 118 Q HN 0.250 nan 8.270 nan 0.000 0.440 119 V N 0.944 120.846 119.914 -0.020 0.000 2.515 119 V HA -0.210 3.908 4.120 -0.002 0.000 0.250 119 V C 2.268 178.422 176.094 0.101 0.000 1.058 119 V CA 1.148 63.464 62.300 0.027 0.000 1.064 119 V CB -0.461 31.335 31.823 -0.045 0.000 0.675 119 V HN 0.252 nan 8.190 nan 0.000 0.461 120 L N -0.647 120.596 121.223 0.033 0.000 2.044 120 L HA -0.109 4.230 4.340 -0.002 0.000 0.205 120 L C 2.672 179.571 176.870 0.048 0.000 1.075 120 L CA 1.532 56.399 54.840 0.044 0.000 0.747 120 L CB -0.597 41.467 42.059 0.008 0.000 0.903 120 L HN 0.183 nan 8.230 nan 0.000 0.435 121 R N 0.387 120.897 120.500 0.016 0.000 2.083 121 R HA -0.235 4.103 4.340 -0.002 0.000 0.237 121 R C 2.327 178.613 176.300 -0.022 0.000 1.137 121 R CA 1.742 57.840 56.100 -0.003 0.000 0.951 121 R CB -0.426 29.866 30.300 -0.012 0.000 0.851 121 R HN 0.171 nan 8.270 nan 0.000 0.434 122 L N 0.061 121.259 121.223 -0.041 0.000 2.043 122 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 122 L C 1.365 178.091 176.870 -0.242 0.000 1.075 122 L CA 2.087 56.841 54.840 -0.143 0.000 0.752 122 L CB -0.480 41.474 42.059 -0.175 0.000 0.891 122 L HN 0.293 nan 8.230 nan 0.000 0.432 123 H N -1.363 117.688 119.070 -0.032 0.000 2.553 123 H HA 0.137 4.692 4.556 -0.002 0.000 0.265 123 H C 1.747 177.062 175.328 -0.023 0.000 0.964 123 H CA 0.692 56.723 56.048 -0.029 0.000 1.156 123 H CB 0.321 30.063 29.762 -0.033 0.000 1.411 123 H HN 0.526 nan 8.280 nan 0.000 0.558 124 E N 0.461 120.690 120.200 0.049 0.000 2.052 124 E HA 0.022 4.371 4.350 -0.002 0.000 0.192 124 E C 1.457 178.058 176.600 0.001 0.000 0.958 124 E CA 0.442 56.859 56.400 0.027 0.000 0.835 124 E CB 0.285 29.997 29.700 0.019 0.000 0.811 124 E HN 0.260 nan 8.360 nan 0.000 0.462 125 K N -0.047 120.345 120.400 -0.014 0.000 2.262 125 K HA 0.175 4.494 4.320 -0.002 0.000 0.200 125 K C 0.549 177.126 176.600 -0.040 0.000 1.049 125 K CA 0.569 56.843 56.287 -0.022 0.000 0.979 125 K CB 0.991 33.479 32.500 -0.020 0.000 0.773 125 K HN 0.207 nan 8.250 nan 0.000 0.474 126 G N 0.573 109.333 108.800 -0.066 0.000 2.440 126 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.684 126 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.684 126 G C -2.658 172.184 174.900 -0.097 0.000 1.309 126 G CA -0.996 44.050 45.100 -0.090 0.000 0.931 126 G HN -0.241 nan 8.290 nan 0.000 0.612 127 P HA -0.092 nan 4.420 nan 0.000 0.216 127 P C 1.702 178.965 177.300 -0.061 0.000 1.154 127 P CA 1.865 64.912 63.100 -0.088 0.000 0.865 127 P CB -0.001 31.652 31.700 -0.078 0.000 0.789 128 K N -1.210 119.161 120.400 -0.049 0.000 2.519 128 K HA -0.093 4.226 4.320 -0.002 0.000 0.196 128 K C 1.525 178.105 176.600 -0.034 0.000 1.041 128 K CA 0.708 56.972 56.287 -0.037 0.000 0.954 128 K CB -0.154 32.328 32.500 -0.030 0.000 0.774 128 K HN -0.047 nan 8.250 nan 0.000 0.480 129 R N 0.293 120.769 120.500 -0.041 0.000 2.362 129 R HA 0.120 4.459 4.340 -0.002 0.000 0.227 129 R C -0.510 175.770 176.300 -0.034 0.000 0.905 129 R CA -0.019 56.060 56.100 -0.034 0.000 1.067 129 R CB 0.523 30.803 30.300 -0.033 0.000 1.078 129 R HN -0.145 nan 8.270 nan 0.000 0.516 130 V N 2.937 122.828 119.914 -0.039 0.000 2.455 130 V HA 0.103 4.222 4.120 -0.002 0.000 0.273 130 V C 0.382 176.459 176.094 -0.028 0.000 1.045 130 V CA -0.563 61.716 62.300 -0.035 0.000 0.976 130 V CB 0.966 32.765 31.823 -0.041 0.000 0.993 130 V HN 0.101 nan 8.190 nan 0.000 0.475 131 K N 6.625 127.011 120.400 -0.024 0.000 2.451 131 K HA 0.091 4.410 4.320 -0.002 0.000 0.280 131 K C -1.608 174.979 176.600 -0.022 0.000 1.020 131 K CA -1.201 55.073 56.287 -0.021 0.000 1.008 131 K CB 0.754 33.243 32.500 -0.019 0.000 0.917 131 K HN 0.344 nan 8.250 nan 0.000 0.478 132 P HA -0.115 nan 4.420 nan 0.000 0.216 132 P C 0.909 178.195 177.300 -0.025 0.000 1.150 132 P CA 1.237 64.324 63.100 -0.023 0.000 0.843 132 P CB 0.207 31.893 31.700 -0.022 0.000 0.787 133 M N -1.643 117.940 119.600 -0.029 0.000 2.633 133 M HA 0.052 4.531 4.480 -0.002 0.000 0.226 133 M C 1.283 177.569 176.300 -0.023 0.000 1.137 133 M CA 0.912 56.191 55.300 -0.035 0.000 1.020 133 M CB -1.371 31.197 32.600 -0.053 0.000 1.675 133 M HN -0.052 nan 8.290 nan 0.000 0.500 134 T N 1.445 115.988 114.554 -0.017 0.000 2.595 134 T HA -0.134 4.215 4.350 -0.002 0.000 0.264 134 T C 1.973 176.674 174.700 0.001 0.000 1.058 134 T CA 1.318 63.412 62.100 -0.010 0.000 1.166 134 T CB -0.230 68.629 68.868 -0.016 0.000 0.863 134 T HN 0.363 nan 8.240 nan 0.000 0.415 135 L N 0.795 122.017 121.223 -0.002 0.000 2.042 135 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 135 L C -0.546 176.340 176.870 0.026 0.000 1.076 135 L CA 1.392 56.237 54.840 0.008 0.000 0.749 135 L CB -1.570 40.490 42.059 0.002 0.000 0.893 135 L HN 0.235 nan 8.230 nan 0.000 0.432 136 P HA -0.153 nan 4.420 nan 0.000 0.220 136 P C 1.292 178.627 177.300 0.058 0.000 1.148 136 P CA 1.356 64.471 63.100 0.024 0.000 0.803 136 P CB 0.083 31.774 31.700 -0.015 0.000 0.782 137 K N -1.252 119.181 120.400 0.055 0.000 2.211 137 K HA 0.145 4.463 4.320 -0.002 0.000 0.201 137 K C 2.005 178.720 176.600 0.193 0.000 1.052 137 K CA 0.931 57.283 56.287 0.109 0.000 0.973 137 K CB -0.222 32.312 32.500 0.057 0.000 0.766 137 K HN 0.011 nan 8.250 nan 0.000 0.466 138 A N 1.484 124.367 122.820 0.105 0.000 1.861 138 A HA 0.081 4.400 4.320 -0.002 0.000 0.212 138 A C 0.875 178.474 177.584 0.026 0.000 1.199 138 A CA 0.139 52.208 52.037 0.053 0.000 0.613 138 A CB -0.483 18.519 19.000 0.003 0.000 0.846 138 A HN 0.122 nan 8.150 nan 0.000 0.446 139 L N 0.712 121.966 121.223 0.052 0.000 2.706 139 L HA -0.031 4.308 4.340 -0.002 0.000 0.282 139 L C -1.591 175.323 176.870 0.074 0.000 1.219 139 L CA -0.857 54.010 54.840 0.043 0.000 0.935 139 L CB 0.173 42.264 42.059 0.055 0.000 1.204 139 L HN 0.187 nan 8.230 nan 0.000 0.491 140 P HA -0.171 nan 4.420 nan 0.000 0.222 140 P C 0.817 178.201 177.300 0.139 0.000 1.142 140 P CA 1.163 64.252 63.100 -0.018 0.000 0.788 140 P CB -0.017 31.661 31.700 -0.038 0.000 0.767 141 N N -2.022 116.758 118.700 0.132 0.000 2.392 141 N HA -0.008 4.731 4.740 -0.002 0.000 0.177 141 N C 1.281 176.882 175.510 0.151 0.000 1.066 141 N CA 0.560 53.685 53.050 0.125 0.000 0.895 141 N CB -0.685 37.846 38.487 0.073 0.000 0.988 141 N HN 0.016 nan 8.380 nan 0.000 0.457 142 M N 1.422 121.143 119.600 0.201 0.000 2.195 142 M HA 0.000 4.479 4.480 -0.002 0.000 0.260 142 M C 2.237 178.607 176.300 0.116 0.000 1.066 142 M CA 0.999 56.400 55.300 0.167 0.000 1.089 142 M CB -1.378 31.342 32.600 0.200 0.000 1.377 142 M HN 0.326 nan 8.290 nan 0.000 0.411 143 A N -0.191 122.692 122.820 0.105 0.000 1.877 143 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 143 A C 2.515 180.118 177.584 0.030 0.000 1.186 143 A CA 2.159 54.174 52.037 -0.038 0.000 0.620 143 A CB -0.861 18.099 19.000 -0.068 0.000 0.822 143 A HN 0.485 nan 8.150 nan 0.000 0.443 144 S N -0.278 115.461 115.700 0.064 0.000 2.365 144 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 144 S C 2.081 176.698 174.600 0.029 0.000 1.039 144 S CA 1.393 59.616 58.200 0.039 0.000 1.033 144 S CB -0.837 62.386 63.200 0.039 0.000 0.887 144 S HN 0.790 nan 8.310 nan 0.000 0.447 145 G N 2.531 111.359 108.800 0.046 0.000 2.418 145 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 145 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 145 G C 1.360 176.296 174.900 0.060 0.000 1.158 145 G CA 0.731 45.857 45.100 0.044 0.000 0.771 145 G HN 0.413 nan 8.290 nan 0.000 0.545 146 N N 0.564 119.315 118.700 0.085 0.000 2.084 146 N HA -0.111 4.628 4.740 -0.002 0.000 0.190 146 N C 2.355 177.909 175.510 0.073 0.000 1.030 146 N CA 1.322 54.444 53.050 0.119 0.000 0.849 146 N CB -0.669 37.911 38.487 0.156 0.000 1.012 146 N HN 0.189 nan 8.380 nan 0.000 0.423 147 V N 1.732 121.687 119.914 0.068 0.000 2.407 147 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 147 V C 2.460 178.656 176.094 0.170 0.000 1.055 147 V CA 1.726 64.114 62.300 0.146 0.000 1.049 147 V CB -0.976 30.912 31.823 0.108 0.000 0.662 147 V HN 0.294 nan 8.190 nan 0.000 0.455 148 A N -0.580 122.268 122.820 0.047 0.000 1.877 148 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 148 A C 2.260 179.855 177.584 0.018 0.000 1.186 148 A CA 2.161 54.185 52.037 -0.022 0.000 0.620 148 A CB -0.490 18.476 19.000 -0.056 0.000 0.822 148 A HN 0.468 nan 8.150 nan 0.000 0.443 149 M N -1.388 118.229 119.600 0.028 0.000 2.159 149 M HA -0.152 4.326 4.480 -0.002 0.000 0.263 149 M C 2.384 178.674 176.300 -0.018 0.000 1.063 149 M CA 1.760 57.073 55.300 0.021 0.000 1.110 149 M CB -0.257 32.370 32.600 0.045 0.000 1.374 149 M HN 0.502 nan 8.290 nan 0.000 0.411 150 R N -0.113 120.345 120.500 -0.070 0.000 2.148 150 R HA -0.091 4.248 4.340 -0.002 0.000 0.223 150 R C 0.643 176.633 176.300 -0.517 0.000 1.088 150 R CA 1.207 57.111 56.100 -0.326 0.000 0.985 150 R CB 0.160 30.150 30.300 -0.517 0.000 0.880 150 R HN 0.282 nan 8.270 nan 0.000 0.451 151 F N -0.721 119.242 119.950 0.021 0.000 2.654 151 F HA 0.375 4.901 4.527 -0.002 0.000 0.303 151 F C 1.165 177.065 175.800 0.168 0.000 1.099 151 F CA 0.211 58.278 58.000 0.111 0.000 1.270 151 F CB 1.255 40.377 39.000 0.205 0.000 1.024 151 F HN 0.167 nan 8.300 nan 0.000 0.548 152 G N 1.211 110.116 108.800 0.176 0.000 2.203 152 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.263 152 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.263 152 G C 0.411 175.389 174.900 0.131 0.000 1.012 152 G CA 0.074 45.260 45.100 0.144 0.000 0.749 152 G HN 0.682 nan 8.290 nan 0.000 0.512 153 A N -0.603 122.168 122.820 -0.082 0.000 2.492 153 A HA 0.582 4.901 4.320 -0.002 0.000 0.254 153 A C 0.933 178.435 177.584 -0.137 0.000 1.091 153 A CA 0.786 52.585 52.037 -0.398 0.000 0.768 153 A CB 0.060 18.436 19.000 -1.039 0.000 1.028 153 A HN 0.570 nan 8.150 nan 0.000 0.498 154 N N 1.660 120.342 118.700 -0.030 0.000 2.184 154 N HA 0.140 4.879 4.740 -0.002 0.000 0.206 154 N C 1.217 176.726 175.510 -0.001 0.000 1.151 154 N CA 0.205 53.256 53.050 0.001 0.000 0.878 154 N CB 0.558 39.072 38.487 0.045 0.000 1.014 154 N HN 0.724 nan 8.380 nan 0.000 0.512 155 G N 0.758 109.551 108.800 -0.012 0.000 2.608 155 G HA2 0.127 4.086 3.960 -0.002 0.000 0.212 155 G HA3 0.127 4.086 3.960 -0.002 0.000 0.212 155 G C 0.052 174.940 174.900 -0.021 0.000 1.572 155 G CA -0.338 44.766 45.100 0.008 0.000 1.064 155 G HN -0.049 nan 8.290 nan 0.000 0.556 156 V N -0.442 119.462 119.914 -0.016 0.000 2.585 156 V HA 0.307 4.426 4.120 -0.002 0.000 0.296 156 V C 0.205 176.268 176.094 -0.050 0.000 1.035 156 V CA -0.160 62.122 62.300 -0.031 0.000 1.084 156 V CB 0.537 32.343 31.823 -0.028 0.000 0.953 156 V HN 0.654 nan 8.190 nan 0.000 0.483 157 C N 7.967 127.242 119.300 -0.043 0.000 2.478 157 C HA 0.747 5.206 4.460 -0.002 0.000 0.334 157 C C -0.378 174.598 174.990 -0.022 0.000 1.106 157 C CA -0.764 58.229 59.018 -0.042 0.000 1.363 157 C CB -0.108 27.606 27.740 -0.043 0.000 1.941 157 C HN 1.093 nan 8.230 nan 0.000 0.436 158 K N 3.036 123.426 120.400 -0.016 0.000 2.578 158 K HA 0.734 5.052 4.320 -0.002 0.000 0.287 158 K C -1.418 175.189 176.600 0.012 0.000 1.010 158 K CA -0.417 55.869 56.287 -0.001 0.000 0.889 158 K CB 1.510 34.004 32.500 -0.010 0.000 1.514 158 K HN 0.429 nan 8.250 nan 0.000 0.424 159 S N 0.890 116.605 115.700 0.025 0.000 2.482 159 S HA 0.629 5.098 4.470 -0.002 0.000 0.303 159 S C -0.739 173.878 174.600 0.027 0.000 1.091 159 S CA -0.869 57.355 58.200 0.040 0.000 1.057 159 S CB 0.521 63.761 63.200 0.067 0.000 1.031 159 S HN 0.524 nan 8.310 nan 0.000 0.485 160 I N 3.874 124.459 120.570 0.026 0.000 2.562 160 I HA 0.476 4.645 4.170 -0.002 0.000 0.301 160 I C -0.419 175.704 176.117 0.011 0.000 1.003 160 I CA -0.870 60.438 61.300 0.013 0.000 1.127 160 I CB 1.994 40.000 38.000 0.009 0.000 1.304 160 I HN 0.538 nan 8.210 nan 0.000 0.446 161 N N 3.103 121.798 118.700 -0.009 0.000 2.461 161 N HA 0.367 5.105 4.740 -0.002 0.000 0.284 161 N C -0.733 174.727 175.510 -0.084 0.000 1.049 161 N CA -0.326 52.717 53.050 -0.012 0.000 0.889 161 N CB 1.581 40.076 38.487 0.013 0.000 1.365 161 N HN 0.702 nan 8.380 nan 0.000 0.499 162 T N 1.020 115.511 114.554 -0.104 0.000 3.794 162 T HA 0.585 4.934 4.350 -0.002 0.000 0.300 162 T C 0.668 175.386 174.700 0.029 0.000 0.961 162 T CA 0.264 62.175 62.100 -0.314 0.000 1.025 162 T CB -0.224 68.340 68.868 -0.506 0.000 1.175 162 T HN 0.703 nan 8.240 nan 0.000 0.474 163 A N 0.763 123.662 122.820 0.131 0.000 5.295 163 A HA -0.314 4.005 4.320 -0.002 0.000 0.313 163 A C 1.946 179.637 177.584 0.179 0.000 1.912 163 A CA 1.281 53.462 52.037 0.239 0.000 0.714 163 A CB -2.021 17.249 19.000 0.450 0.000 1.319 163 A HN 1.061 nan 8.150 nan 0.000 0.375 164 C N -0.081 119.351 119.300 0.220 0.000 2.422 164 C HA 0.177 4.636 4.460 -0.002 0.000 0.286 164 C C 2.755 177.807 174.990 0.102 0.000 1.412 164 C CA 1.389 60.506 59.018 0.164 0.000 1.786 164 C CB -1.376 26.484 27.740 0.201 0.000 1.835 164 C HN 0.688 nan 8.230 nan 0.000 0.533 165 S N 0.405 116.159 115.700 0.090 0.000 2.556 165 S HA 0.009 4.478 4.470 -0.002 0.000 0.216 165 S C 1.807 176.432 174.600 0.041 0.000 0.970 165 S CA 0.125 58.355 58.200 0.051 0.000 0.912 165 S CB -0.067 63.185 63.200 0.087 0.000 0.790 165 S HN 0.655 nan 8.310 nan 0.000 0.504 166 S N 2.590 118.314 115.700 0.039 0.000 2.369 166 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 166 S C 2.226 176.845 174.600 0.032 0.000 1.043 166 S CA 1.950 60.166 58.200 0.027 0.000 1.074 166 S CB -0.474 62.749 63.200 0.040 0.000 0.962 166 S HN 0.794 nan 8.310 nan 0.000 0.433 167 S N 1.228 116.952 115.700 0.040 0.000 2.522 167 S HA 0.072 4.541 4.470 -0.002 0.000 0.227 167 S C 1.392 176.005 174.600 0.022 0.000 0.986 167 S CA 0.775 58.995 58.200 0.034 0.000 0.929 167 S CB -0.363 62.863 63.200 0.044 0.000 0.769 167 S HN 0.370 nan 8.310 nan 0.000 0.529 168 N N 1.958 120.676 118.700 0.030 0.000 2.300 168 N HA 0.023 4.762 4.740 -0.002 0.000 0.179 168 N C 1.176 176.697 175.510 0.017 0.000 1.016 168 N CA 1.189 54.258 53.050 0.032 0.000 0.876 168 N CB -0.167 38.347 38.487 0.046 0.000 0.979 168 N HN 0.351 nan 8.380 nan 0.000 0.432 169 D N -0.414 120.019 120.400 0.055 0.000 2.234 169 D HA 0.034 4.673 4.640 -0.002 0.000 0.205 169 D C 1.583 177.847 176.300 -0.061 0.000 0.962 169 D CA 0.517 54.560 54.000 0.072 0.000 0.855 169 D CB 0.046 40.922 40.800 0.127 0.000 0.951 169 D HN 0.290 nan 8.370 nan 0.000 0.500 170 A N 0.960 123.758 122.820 -0.036 0.000 1.898 170 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 170 A C 2.271 179.811 177.584 -0.073 0.000 1.181 170 A CA 0.758 52.773 52.037 -0.036 0.000 0.620 170 A CB -0.568 18.430 19.000 -0.002 0.000 0.819 170 A HN 0.140 nan 8.150 nan 0.000 0.442 171 I N -0.343 120.173 120.570 -0.089 0.000 2.439 171 I HA -0.128 4.040 4.170 -0.002 0.000 0.251 171 I C 2.614 178.618 176.117 -0.189 0.000 1.139 171 I CA 0.900 62.149 61.300 -0.086 0.000 1.438 171 I CB -0.394 37.584 38.000 -0.037 0.000 1.085 171 I HN 0.387 nan 8.210 nan 0.000 0.427 172 G N 0.441 108.946 108.800 -0.491 0.000 2.418 172 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 172 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 172 G C 1.163 175.776 174.900 -0.478 0.000 1.158 172 G CA 1.046 45.514 45.100 -1.053 0.000 0.771 172 G HN 0.313 nan 8.290 nan 0.000 0.545 173 D N 0.526 120.753 120.400 -0.288 0.000 2.144 173 D HA 0.089 4.728 4.640 -0.002 0.000 0.200 173 D C 2.760 179.056 176.300 -0.006 0.000 0.978 173 D CA 1.126 55.092 54.000 -0.057 0.000 0.833 173 D CB -0.091 40.695 40.800 -0.023 0.000 0.961 173 D HN 0.318 nan 8.370 nan 0.000 0.470 174 A N 0.155 122.970 122.820 -0.007 0.000 1.930 174 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 174 A C 1.935 179.573 177.584 0.091 0.000 1.175 174 A CA 0.833 52.891 52.037 0.036 0.000 0.627 174 A CB -0.878 18.139 19.000 0.028 0.000 0.815 174 A HN 0.319 nan 8.150 nan 0.000 0.443 175 F N 1.075 120.988 119.950 -0.061 0.000 2.046 175 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 175 F C 2.344 178.191 175.800 0.077 0.000 1.123 175 F CA 2.012 59.996 58.000 -0.026 0.000 1.199 175 F CB -0.359 38.582 39.000 -0.098 0.000 0.972 175 F HN 0.064 nan 8.300 nan 0.000 0.474 176 R N 0.331 120.746 120.500 -0.143 0.000 2.091 176 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 176 R C 2.625 179.041 176.300 0.193 0.000 1.136 176 R CA 1.326 57.417 56.100 -0.016 0.000 0.959 176 R CB -1.589 28.799 30.300 0.146 0.000 0.856 176 R HN 0.435 nan 8.270 nan 0.000 0.437 177 S N 0.732 116.511 115.700 0.132 0.000 2.353 177 S HA -0.099 4.370 4.470 -0.002 0.000 0.222 177 S C 2.066 176.797 174.600 0.219 0.000 1.035 177 S CA 1.153 59.482 58.200 0.215 0.000 1.025 177 S CB -0.122 63.144 63.200 0.109 0.000 0.902 177 S HN 0.239 nan 8.310 nan 0.000 0.440 178 I N 1.160 121.780 120.570 0.082 0.000 2.315 178 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 178 I C 2.600 178.688 176.117 -0.049 0.000 1.117 178 I CA 1.185 62.500 61.300 0.026 0.000 1.404 178 I CB -0.326 37.678 38.000 0.007 0.000 1.071 178 I HN 0.320 nan 8.210 nan 0.000 0.419 179 K N 1.239 121.547 120.400 -0.153 0.000 2.063 179 K HA -0.179 4.139 4.320 -0.002 0.000 0.208 179 K C 1.395 177.742 176.600 -0.421 0.000 1.048 179 K CA 1.792 57.863 56.287 -0.360 0.000 0.928 179 K CB -0.107 31.979 32.500 -0.690 0.000 0.713 179 K HN 0.178 nan 8.250 nan 0.000 0.442 180 F N 0.435 120.324 119.950 -0.100 0.000 2.663 180 F HA 0.243 4.769 4.527 -0.002 0.000 0.299 180 F C 1.208 176.795 175.800 -0.355 0.000 1.143 180 F CA 0.446 58.367 58.000 -0.132 0.000 1.387 180 F CB 0.429 39.458 39.000 0.048 0.000 1.019 180 F HN 0.286 nan 8.300 nan 0.000 0.523 181 G N -0.202 108.511 108.800 -0.145 0.000 2.203 181 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.263 181 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.263 181 G C 0.837 175.603 174.900 -0.223 0.000 1.012 181 G CA 0.458 45.445 45.100 -0.190 0.000 0.749 181 G HN 0.455 nan 8.290 nan 0.000 0.512 182 F N -0.096 119.883 119.950 0.048 0.000 2.416 182 F HA 0.248 4.774 4.527 -0.002 0.000 0.296 182 F C 1.658 177.472 175.800 0.023 0.000 1.099 182 F CA 1.073 59.094 58.000 0.036 0.000 1.427 182 F CB 0.265 39.285 39.000 0.035 0.000 1.079 182 F HN 0.178 nan 8.300 nan 0.000 0.536 183 Q N -0.360 119.542 119.800 0.170 0.000 2.456 183 Q HA 0.202 4.541 4.340 -0.002 0.000 0.284 183 Q C -0.357 175.657 176.000 0.024 0.000 1.061 183 Q CA -0.372 55.489 55.803 0.095 0.000 0.799 183 Q CB 2.113 30.910 28.738 0.097 0.000 1.445 183 Q HN 0.009 nan 8.270 nan 0.000 0.411 184 D N -0.431 119.948 120.400 -0.034 0.000 2.463 184 D HA 0.147 4.786 4.640 -0.002 0.000 0.237 184 D C 0.144 176.273 176.300 -0.286 0.000 1.013 184 D CA 0.736 54.635 54.000 -0.169 0.000 0.910 184 D CB 1.283 41.931 40.800 -0.253 0.000 1.080 184 D HN 0.126 nan 8.370 nan 0.000 0.498 185 V N 2.016 121.815 119.914 -0.190 0.000 2.656 185 V HA 0.448 4.567 4.120 -0.002 0.000 0.307 185 V C -0.461 175.705 176.094 0.120 0.000 1.051 185 V CA -0.593 61.633 62.300 -0.122 0.000 0.893 185 V CB 2.605 34.267 31.823 -0.269 0.000 0.999 185 V HN -0.019 nan 8.190 nan 0.000 0.426 186 M N 4.781 124.434 119.600 0.088 0.000 2.393 186 M HA 0.528 5.007 4.480 -0.002 0.000 0.299 186 M C -1.210 175.132 176.300 0.071 0.000 1.103 186 M CA -0.373 54.981 55.300 0.090 0.000 0.910 186 M CB 2.174 34.798 32.600 0.041 0.000 1.659 186 M HN 0.451 nan 8.290 nan 0.000 0.445 187 L N 3.227 124.470 121.223 0.033 0.000 2.264 187 L HA 0.653 4.991 4.340 -0.002 0.000 0.287 187 L C -0.924 175.925 176.870 -0.035 0.000 1.039 187 L CA -0.601 54.222 54.840 -0.027 0.000 0.829 187 L CB 1.218 43.211 42.059 -0.110 0.000 1.211 187 L HN 0.505 nan 8.230 nan 0.000 0.427 188 V N 4.201 124.106 119.914 -0.015 0.000 2.760 188 V HA 1.003 5.122 4.120 -0.002 0.000 0.309 188 V C -0.223 175.877 176.094 0.009 0.000 1.077 188 V CA 0.334 62.633 62.300 -0.003 0.000 0.910 188 V CB 1.850 33.675 31.823 0.003 0.000 1.008 188 V HN 0.814 nan 8.190 nan 0.000 0.424 189 G N 3.545 112.356 108.800 0.017 0.000 2.364 189 G HA2 0.681 4.640 3.960 -0.002 0.000 0.286 189 G HA3 0.681 4.640 3.960 -0.002 0.000 0.286 189 G C -0.419 174.509 174.900 0.046 0.000 1.241 189 G CA 0.066 45.183 45.100 0.029 0.000 0.887 189 G HN 1.522 nan 8.290 nan 0.000 0.484 190 G N -1.810 107.027 108.800 0.061 0.000 2.695 190 G HA2 0.759 4.718 3.960 -0.002 0.000 0.290 190 G HA3 0.759 4.718 3.960 -0.002 0.000 0.290 190 G C -1.389 173.583 174.900 0.119 0.000 1.410 190 G CA 0.408 45.561 45.100 0.088 0.000 0.844 190 G HN 1.281 nan 8.290 nan 0.000 0.478 191 T N -0.817 113.837 114.554 0.166 0.000 2.982 191 T HA 0.615 4.964 4.350 -0.002 0.000 0.321 191 T C -1.845 173.017 174.700 0.269 0.000 1.229 191 T CA -0.413 61.822 62.100 0.224 0.000 1.044 191 T CB 2.179 71.193 68.868 0.243 0.000 1.184 191 T HN 0.612 nan 8.240 nan 0.000 0.477 192 E N 1.638 122.001 120.200 0.272 0.000 2.331 192 E HA 0.763 5.112 4.350 -0.002 0.000 0.275 192 E C -1.180 175.600 176.600 0.300 0.000 0.895 192 E CA -0.524 56.016 56.400 0.233 0.000 0.753 192 E CB 1.966 31.744 29.700 0.130 0.000 1.216 192 E HN 0.777 nan 8.360 nan 0.000 0.434 193 A N 2.449 125.416 122.820 0.245 0.000 3.292 193 A HA 0.302 4.621 4.320 -0.002 0.000 0.231 193 A C -0.302 177.377 177.584 0.158 0.000 0.952 193 A CA -0.025 52.154 52.037 0.236 0.000 1.044 193 A CB -0.228 18.854 19.000 0.138 0.000 1.236 193 A HN 0.465 nan 8.150 nan 0.000 0.525 194 S N -0.119 115.672 115.700 0.151 0.000 2.481 194 S HA 0.381 4.850 4.470 -0.002 0.000 0.243 194 S C 0.101 174.801 174.600 0.167 0.000 1.152 194 S CA -0.186 58.103 58.200 0.147 0.000 1.168 194 S CB -0.817 62.475 63.200 0.153 0.000 0.835 194 S HN 0.436 nan 8.310 nan 0.000 0.474 195 I N 3.399 124.079 120.570 0.182 0.000 2.373 195 I HA 0.205 4.374 4.170 -0.002 0.000 0.287 195 I C 0.541 176.852 176.117 0.322 0.000 1.124 195 I CA -0.150 61.291 61.300 0.235 0.000 1.273 195 I CB -0.239 37.876 38.000 0.192 0.000 1.578 195 I HN 0.420 nan 8.210 nan 0.000 0.572 196 T N -0.251 114.421 114.554 0.197 0.000 2.930 196 T HA 0.452 4.801 4.350 -0.002 0.000 0.290 196 T C -2.195 172.264 174.700 -0.403 0.000 1.052 196 T CA -2.069 60.009 62.100 -0.036 0.000 1.017 196 T CB 2.343 71.231 68.868 0.034 0.000 1.137 196 T HN -0.100 nan 8.240 nan 0.000 0.511 197 P HA -0.038 nan 4.420 nan 0.000 0.215 197 P C 1.178 178.478 177.300 -0.000 0.000 1.153 197 P CA 0.705 63.367 63.100 -0.731 0.000 0.853 197 P CB -0.103 31.335 31.700 -0.438 0.000 0.788 198 F N 0.724 120.619 119.950 -0.092 0.000 2.113 198 F HA -0.115 4.411 4.527 -0.002 0.000 0.297 198 F C 2.189 178.010 175.800 0.034 0.000 1.103 198 F CA 1.505 59.495 58.000 -0.017 0.000 1.248 198 F CB -1.023 37.951 39.000 -0.043 0.000 0.999 198 F HN -0.147 nan 8.300 nan 0.000 0.475 199 A N 0.895 123.662 122.820 -0.088 0.000 1.908 199 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 199 A C 2.213 179.840 177.584 0.072 0.000 1.181 199 A CA 1.885 53.885 52.037 -0.062 0.000 0.627 199 A CB -1.046 18.053 19.000 0.165 0.000 0.818 199 A HN 0.409 nan 8.150 nan 0.000 0.445 200 I N -0.062 120.591 120.570 0.138 0.000 2.252 200 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 200 I C 2.904 179.138 176.117 0.195 0.000 1.102 200 I CA 1.406 62.842 61.300 0.226 0.000 1.385 200 I CB -1.647 36.528 38.000 0.292 0.000 1.064 200 I HN 0.363 nan 8.210 nan 0.000 0.414 201 A N 0.961 123.866 122.820 0.142 0.000 1.933 201 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 201 A C 2.500 179.985 177.584 -0.166 0.000 1.175 201 A CA 1.734 53.773 52.037 0.004 0.000 0.628 201 A CB -1.215 17.749 19.000 -0.059 0.000 0.814 201 A HN 0.426 nan 8.150 nan 0.000 0.444 202 G N -1.190 107.390 108.800 -0.366 0.000 2.404 202 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.215 202 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.215 202 G C 1.366 176.038 174.900 -0.381 0.000 1.174 202 G CA 1.042 45.839 45.100 -0.505 0.000 0.780 202 G HN 0.453 nan 8.290 nan 0.000 0.537 203 F N 0.601 120.448 119.950 -0.173 0.000 2.259 203 F HA 0.038 4.564 4.527 -0.002 0.000 0.298 203 F C 2.885 178.614 175.800 -0.118 0.000 1.088 203 F CA 1.390 59.318 58.000 -0.119 0.000 1.358 203 F CB -0.089 38.873 39.000 -0.063 0.000 1.040 203 F HN 0.166 nan 8.300 nan 0.000 0.505 204 Q N 0.633 120.473 119.800 0.067 0.000 2.124 204 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 204 Q C 2.325 178.314 176.000 -0.019 0.000 0.977 204 Q CA 1.459 57.271 55.803 0.015 0.000 0.850 204 Q CB -0.226 28.538 28.738 0.043 0.000 0.901 204 Q HN 0.377 nan 8.270 nan 0.000 0.429 205 A N 0.475 123.262 122.820 -0.055 0.000 1.972 205 A HA -0.146 4.172 4.320 -0.002 0.000 0.219 205 A C 1.856 179.414 177.584 -0.044 0.000 1.169 205 A CA 0.983 52.981 52.037 -0.066 0.000 0.635 205 A CB -0.411 18.528 19.000 -0.102 0.000 0.810 205 A HN 0.449 nan 8.150 nan 0.000 0.446 206 L N -0.741 120.459 121.223 -0.039 0.000 2.492 206 L HA 0.053 4.392 4.340 -0.002 0.000 0.223 206 L C 0.749 177.651 176.870 0.054 0.000 1.132 206 L CA 1.757 56.602 54.840 0.008 0.000 0.850 206 L CB -0.494 41.569 42.059 0.007 0.000 0.966 206 L HN 0.501 nan 8.230 nan 0.000 0.454 207 T N -1.693 112.878 114.554 0.028 0.000 4.358 207 T HA -0.252 4.097 4.350 -0.002 0.000 0.326 207 T C 0.980 175.700 174.700 0.033 0.000 0.793 207 T CA 0.700 62.812 62.100 0.019 0.000 1.973 207 T CB -2.009 66.872 68.868 0.023 0.000 1.915 207 T HN 0.517 nan 8.240 nan 0.000 0.920 208 A N -0.379 122.470 122.820 0.048 0.000 2.169 208 A HA 0.568 4.887 4.320 -0.002 0.000 0.210 208 A C 0.918 178.280 177.584 -0.369 0.000 1.168 208 A CA 0.160 52.224 52.037 0.046 0.000 0.813 208 A CB 0.333 19.584 19.000 0.418 0.000 0.861 208 A HN 0.627 nan 8.150 nan 0.000 0.481 209 L N 0.982 121.980 121.223 -0.376 0.000 2.326 209 L HA 0.268 4.606 4.340 -0.002 0.000 0.278 209 L C 0.724 177.451 176.870 -0.238 0.000 1.092 209 L CA -0.450 54.105 54.840 -0.476 0.000 0.810 209 L CB 1.552 43.426 42.059 -0.309 0.000 1.153 209 L HN 0.244 nan 8.230 nan 0.000 0.439 210 S N 0.716 116.293 115.700 -0.204 0.000 2.533 210 S HA 0.064 4.533 4.470 -0.002 0.000 0.282 210 S C 1.073 175.622 174.600 -0.086 0.000 1.304 210 S CA -0.246 57.894 58.200 -0.101 0.000 1.063 210 S CB 0.754 63.917 63.200 -0.062 0.000 0.881 210 S HN 0.755 nan 8.310 nan 0.000 0.493 211 T N 1.246 115.767 114.554 -0.055 0.000 3.086 211 T HA 0.154 4.502 4.350 -0.002 0.000 0.250 211 T C 0.586 175.280 174.700 -0.009 0.000 1.074 211 T CA -0.216 61.858 62.100 -0.042 0.000 0.988 211 T CB -0.516 68.338 68.868 -0.024 0.000 0.988 211 T HN 0.573 nan 8.240 nan 0.000 0.530 212 T N 3.122 117.669 114.554 -0.011 0.000 2.831 212 T HA 0.069 4.418 4.350 -0.002 0.000 0.291 212 T C 1.095 175.802 174.700 0.013 0.000 0.981 212 T CA 0.171 62.273 62.100 0.002 0.000 1.174 212 T CB 1.016 69.881 68.868 -0.006 0.000 0.929 212 T HN 0.396 nan 8.240 nan 0.000 0.532 213 E N 1.887 122.107 120.200 0.034 0.000 2.107 213 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 213 E C 0.854 177.463 176.600 0.013 0.000 0.982 213 E CA 0.473 56.901 56.400 0.046 0.000 0.809 213 E CB 0.248 29.979 29.700 0.052 0.000 0.756 213 E HN 0.561 nan 8.360 nan 0.000 0.459 214 D N 0.508 120.910 120.400 0.003 0.000 2.342 214 D HA -0.032 4.607 4.640 -0.002 0.000 0.260 214 D C -1.583 174.707 176.300 -0.017 0.000 1.278 214 D CA -1.628 52.368 54.000 -0.008 0.000 0.910 214 D CB 1.124 41.919 40.800 -0.009 0.000 1.079 214 D HN 0.060 nan 8.370 nan 0.000 0.496 215 P HA -0.189 nan 4.420 nan 0.000 0.218 215 P C 1.073 178.350 177.300 -0.039 0.000 1.146 215 P CA 1.279 64.360 63.100 -0.032 0.000 0.820 215 P CB -0.023 31.656 31.700 -0.034 0.000 0.778 216 T N -3.920 110.610 114.554 -0.040 0.000 3.081 216 T HA 0.130 4.479 4.350 -0.002 0.000 0.255 216 T C 1.638 176.312 174.700 -0.042 0.000 1.113 216 T CA 0.196 62.264 62.100 -0.052 0.000 1.082 216 T CB -0.297 68.540 68.868 -0.051 0.000 0.939 216 T HN 0.165 nan 8.240 nan 0.000 0.506 217 R N -0.115 120.368 120.500 -0.028 0.000 2.476 217 R HA 0.561 4.900 4.340 -0.002 0.000 0.276 217 R C 2.282 178.573 176.300 -0.016 0.000 0.941 217 R CA 0.366 56.454 56.100 -0.019 0.000 1.088 217 R CB 0.209 30.502 30.300 -0.013 0.000 1.216 217 R HN 0.373 nan 8.270 nan 0.000 0.533 218 A N 0.961 123.769 122.820 -0.018 0.000 1.873 218 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 218 A C 1.300 178.882 177.584 -0.004 0.000 1.186 218 A CA 1.218 53.246 52.037 -0.015 0.000 0.616 218 A CB 0.064 19.051 19.000 -0.020 0.000 0.823 218 A HN 0.149 nan 8.150 nan 0.000 0.442 219 S N 0.449 116.149 115.700 -0.001 0.000 2.528 219 S HA 0.552 5.021 4.470 -0.002 0.000 0.303 219 S C -0.374 174.232 174.600 0.010 0.000 1.123 219 S CA -0.664 57.546 58.200 0.018 0.000 1.138 219 S CB -0.389 62.833 63.200 0.036 0.000 0.984 219 S HN 0.526 nan 8.310 nan 0.000 0.474 220 I N 2.127 122.702 120.570 0.008 0.000 2.750 220 I HA 0.487 4.656 4.170 -0.002 0.000 0.279 220 I C -2.971 173.151 176.117 0.009 0.000 1.206 220 I CA -2.674 58.633 61.300 0.010 0.000 1.101 220 I CB 0.971 38.970 38.000 -0.003 0.000 1.431 220 I HN 0.222 nan 8.210 nan 0.000 0.551 221 P HA 0.128 nan 4.420 nan 0.000 0.262 221 P C -0.072 177.273 177.300 0.075 0.000 1.182 221 P CA 0.653 63.720 63.100 -0.055 0.000 0.761 221 P CB 0.076 31.778 31.700 0.003 0.000 0.795 222 F N -1.389 118.548 119.950 -0.021 0.000 2.666 222 F HA -0.278 4.247 4.527 -0.002 0.000 0.458 222 F C 1.008 176.739 175.800 -0.114 0.000 0.561 222 F CA 1.067 59.034 58.000 -0.055 0.000 1.129 222 F CB -1.502 37.452 39.000 -0.077 0.000 1.751 222 F HN 0.322 nan 8.300 nan 0.000 0.275 223 D N 2.167 122.586 120.400 0.033 0.000 2.414 223 D HA 0.077 4.716 4.640 -0.002 0.000 0.242 223 D C 1.194 177.469 176.300 -0.043 0.000 1.129 223 D CA 0.605 54.579 54.000 -0.043 0.000 0.885 223 D CB 1.050 41.826 40.800 -0.040 0.000 1.198 223 D HN 0.521 nan 8.370 nan 0.000 0.437 224 K N 1.986 122.342 120.400 -0.073 0.000 2.442 224 K HA -0.098 4.221 4.320 -0.002 0.000 0.198 224 K C 0.473 177.060 176.600 -0.022 0.000 1.044 224 K CA 1.032 57.279 56.287 -0.067 0.000 0.948 224 K CB 0.347 32.792 32.500 -0.092 0.000 0.762 224 K HN 0.207 nan 8.250 nan 0.000 0.472 225 D N 1.743 122.132 120.400 -0.019 0.000 2.363 225 D HA -0.002 4.637 4.640 -0.002 0.000 0.214 225 D C -0.171 176.128 176.300 -0.002 0.000 1.093 225 D CA -0.052 53.944 54.000 -0.007 0.000 0.837 225 D CB 0.205 41.000 40.800 -0.009 0.000 0.948 225 D HN 0.363 nan 8.370 nan 0.000 0.507 226 R N 1.519 122.017 120.500 -0.003 0.000 2.538 226 R HA 0.053 4.391 4.340 -0.002 0.000 0.282 226 R C 0.225 176.529 176.300 0.006 0.000 1.009 226 R CA 0.390 56.489 56.100 -0.002 0.000 1.063 226 R CB -0.495 29.798 30.300 -0.012 0.000 0.945 226 R HN 0.038 nan 8.270 nan 0.000 0.414 227 N N 1.514 120.215 118.700 0.003 0.000 2.365 227 N HA 0.256 4.995 4.740 -0.002 0.000 0.257 227 N C -0.378 175.129 175.510 -0.006 0.000 1.287 227 N CA -0.341 52.710 53.050 0.002 0.000 0.882 227 N CB 1.266 39.751 38.487 -0.003 0.000 1.250 227 N HN 0.866 nan 8.380 nan 0.000 0.507 228 G N 0.838 109.642 108.800 0.007 0.000 2.339 228 G HA2 0.125 4.084 3.960 -0.002 0.000 0.381 228 G HA3 0.125 4.084 3.960 -0.002 0.000 0.381 228 G C -1.213 173.707 174.900 0.033 0.000 1.400 228 G CA -1.058 44.039 45.100 -0.005 0.000 1.002 228 G HN 0.272 nan 8.290 nan 0.000 0.633 229 F N -0.275 119.695 119.950 0.033 0.000 2.399 229 F HA 0.850 5.376 4.527 -0.002 0.000 0.328 229 F C 0.041 175.852 175.800 0.018 0.000 1.084 229 F CA -1.592 56.423 58.000 0.026 0.000 1.053 229 F CB 1.569 40.609 39.000 0.065 0.000 1.209 229 F HN 0.384 nan 8.300 nan 0.000 0.502 230 V N 4.602 124.695 119.914 0.297 0.000 2.427 230 V HA 0.245 4.364 4.120 -0.002 0.000 0.286 230 V C 0.153 176.424 176.094 0.296 0.000 1.034 230 V CA -0.776 61.620 62.300 0.161 0.000 0.893 230 V CB 1.403 33.281 31.823 0.092 0.000 0.982 230 V HN 0.963 nan 8.190 nan 0.000 0.452 231 M N 4.456 124.161 119.600 0.174 0.000 2.188 231 M HA 0.535 5.014 4.480 -0.002 0.000 0.354 231 M C 0.473 176.839 176.300 0.109 0.000 1.342 231 M CA 0.472 55.871 55.300 0.165 0.000 1.117 231 M CB 0.398 33.052 32.600 0.089 0.000 1.670 231 M HN 0.797 nan 8.290 nan 0.000 0.466 232 G N 3.623 112.486 108.800 0.104 0.000 2.932 232 G HA2 0.738 4.696 3.960 -0.002 0.000 0.283 232 G HA3 0.738 4.696 3.960 -0.002 0.000 0.283 232 G C -1.679 173.267 174.900 0.078 0.000 1.336 232 G CA -0.630 44.523 45.100 0.089 0.000 1.056 232 G HN 0.783 nan 8.290 nan 0.000 0.522 233 E N -2.101 118.138 120.200 0.066 0.000 2.392 233 E HA 0.673 5.022 4.350 -0.002 0.000 0.279 233 E C -0.323 176.250 176.600 -0.045 0.000 0.964 233 E CA -0.637 55.806 56.400 0.071 0.000 0.777 233 E CB 1.930 31.708 29.700 0.131 0.000 1.249 233 E HN 1.722 nan 8.360 nan 0.000 0.449 234 G N 0.272 109.022 108.800 -0.084 0.000 2.357 234 G HA2 0.338 4.297 3.960 -0.002 0.000 0.289 234 G HA3 0.338 4.297 3.960 -0.002 0.000 0.289 234 G C -1.359 173.526 174.900 -0.026 0.000 1.302 234 G CA -0.268 44.661 45.100 -0.284 0.000 0.936 234 G HN 0.852 nan 8.290 nan 0.000 0.513 235 S N -1.624 114.073 115.700 -0.005 0.000 2.550 235 S HA 0.853 5.322 4.470 -0.002 0.000 0.270 235 S C -0.281 174.357 174.600 0.064 0.000 1.145 235 S CA 0.590 58.847 58.200 0.094 0.000 0.852 235 S CB 1.598 64.913 63.200 0.192 0.000 1.119 235 S HN 2.289 nan 8.310 nan 0.000 0.465 236 G N 3.054 111.881 108.800 0.045 0.000 2.707 236 G HA2 0.618 4.577 3.960 -0.002 0.000 0.299 236 G HA3 0.618 4.577 3.960 -0.002 0.000 0.299 236 G C -1.223 173.691 174.900 0.023 0.000 1.442 236 G CA -0.481 44.619 45.100 -0.001 0.000 1.009 236 G HN 0.504 nan 8.290 nan 0.000 0.515 237 M N 1.553 121.172 119.600 0.032 0.000 2.465 237 M HA 0.601 5.080 4.480 -0.002 0.000 0.316 237 M C -1.142 175.181 176.300 0.039 0.000 1.121 237 M CA -0.905 54.409 55.300 0.023 0.000 0.934 237 M CB 1.807 34.407 32.600 0.001 0.000 1.692 237 M HN 0.260 nan 8.290 nan 0.000 0.444 238 L N 1.758 122.995 121.223 0.024 0.000 2.341 238 L HA 0.739 5.078 4.340 -0.002 0.000 0.267 238 L C -0.523 176.343 176.870 -0.006 0.000 1.009 238 L CA -0.705 54.158 54.840 0.038 0.000 0.819 238 L CB 2.073 44.159 42.059 0.045 0.000 1.323 238 L HN 0.388 nan 8.230 nan 0.000 0.425 239 V N 3.422 123.318 119.914 -0.031 0.000 2.334 239 V HA 0.481 4.599 4.120 -0.002 0.000 0.281 239 V C -0.172 175.896 176.094 -0.044 0.000 1.016 239 V CA -0.496 61.770 62.300 -0.058 0.000 0.832 239 V CB 1.288 33.041 31.823 -0.118 0.000 0.999 239 V HN 0.457 nan 8.190 nan 0.000 0.439 240 L N 4.792 126.004 121.223 -0.017 0.000 2.331 240 L HA 0.743 5.082 4.340 -0.002 0.000 0.275 240 L C -0.036 176.811 176.870 -0.039 0.000 1.022 240 L CA -0.470 54.366 54.840 -0.007 0.000 0.812 240 L CB 1.973 44.056 42.059 0.041 0.000 1.257 240 L HN 0.614 nan 8.230 nan 0.000 0.435 241 E N 0.174 120.344 120.200 -0.050 0.000 2.433 241 E HA 0.316 4.665 4.350 -0.002 0.000 0.278 241 E C -1.257 175.316 176.600 -0.045 0.000 0.976 241 E CA -0.782 55.567 56.400 -0.085 0.000 0.793 241 E CB 2.344 31.991 29.700 -0.088 0.000 1.311 241 E HN 0.636 nan 8.360 nan 0.000 0.460 242 S N 0.625 116.304 115.700 -0.036 0.000 2.565 242 S HA 0.094 4.563 4.470 -0.002 0.000 0.276 242 S C 0.974 175.575 174.600 0.002 0.000 1.326 242 S CA -0.626 57.571 58.200 -0.005 0.000 1.045 242 S CB 1.055 64.258 63.200 0.006 0.000 0.918 242 S HN 0.594 nan 8.310 nan 0.000 0.505 243 L N 1.772 122.986 121.223 -0.015 0.000 2.051 243 L HA -0.156 4.183 4.340 -0.002 0.000 0.214 243 L C 2.519 179.382 176.870 -0.012 0.000 1.076 243 L CA 2.362 57.177 54.840 -0.041 0.000 0.758 243 L CB -1.017 41.047 42.059 0.008 0.000 0.890 243 L HN 1.031 nan 8.230 nan 0.000 0.433 244 E N -1.931 118.280 120.200 0.017 0.000 2.110 244 E HA -0.295 4.054 4.350 -0.002 0.000 0.193 244 E C 2.203 178.815 176.600 0.020 0.000 0.988 244 E CA 1.157 57.568 56.400 0.018 0.000 0.804 244 E CB -0.248 29.463 29.700 0.019 0.000 0.745 244 E HN 0.704 nan 8.360 nan 0.000 0.458 245 H N -0.349 118.689 119.070 -0.053 0.000 2.372 245 H HA 0.033 4.588 4.556 -0.002 0.000 0.301 245 H C 1.877 177.157 175.328 -0.079 0.000 1.065 245 H CA 1.399 57.410 56.048 -0.061 0.000 1.364 245 H CB 0.110 29.835 29.762 -0.061 0.000 1.406 245 H HN 0.282 nan 8.280 nan 0.000 0.521 246 A N 1.307 124.157 122.820 0.050 0.000 1.877 246 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 246 A C 2.344 179.883 177.584 -0.075 0.000 1.186 246 A CA 1.708 53.722 52.037 -0.037 0.000 0.620 246 A CB -0.476 18.451 19.000 -0.121 0.000 0.822 246 A HN 0.566 nan 8.150 nan 0.000 0.443 247 E N -0.122 120.039 120.200 -0.065 0.000 2.077 247 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 247 E C 1.875 178.437 176.600 -0.062 0.000 0.989 247 E CA 1.268 57.641 56.400 -0.045 0.000 0.800 247 E CB -0.220 29.475 29.700 -0.009 0.000 0.746 247 E HN 0.553 nan 8.360 nan 0.000 0.452 248 K N 0.549 120.893 120.400 -0.094 0.000 2.442 248 K HA -0.146 4.173 4.320 -0.002 0.000 0.199 248 K C 1.774 178.290 176.600 -0.139 0.000 1.044 248 K CA 0.989 57.202 56.287 -0.124 0.000 0.941 248 K CB -0.034 32.361 32.500 -0.175 0.000 0.759 248 K HN 0.144 nan 8.250 nan 0.000 0.472 249 R N -1.511 118.907 120.500 -0.137 0.000 2.572 249 R HA 0.167 4.506 4.340 -0.002 0.000 0.370 249 R C 0.501 176.755 176.300 -0.078 0.000 1.005 249 R CA 0.294 56.324 56.100 -0.116 0.000 1.146 249 R CB 0.267 30.483 30.300 -0.141 0.000 1.390 249 R HN -0.003 nan 8.270 nan 0.000 0.553 250 G N 1.190 109.951 108.800 -0.066 0.000 2.323 250 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.292 250 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.292 250 G C 0.364 175.232 174.900 -0.053 0.000 1.040 250 G CA 0.297 45.369 45.100 -0.046 0.000 0.942 250 G HN 0.715 nan 8.290 nan 0.000 0.506 251 A N -0.556 122.221 122.820 -0.072 0.000 2.346 251 A HA 0.727 5.046 4.320 -0.002 0.000 0.252 251 A C 0.860 178.388 177.584 -0.094 0.000 1.089 251 A CA 0.799 52.785 52.037 -0.086 0.000 0.797 251 A CB 0.534 19.474 19.000 -0.101 0.000 1.047 251 A HN 0.810 nan 8.150 nan 0.000 0.494 252 T N 2.052 116.546 114.554 -0.100 0.000 2.762 252 T HA 0.396 4.744 4.350 -0.002 0.000 0.303 252 T C 0.073 174.680 174.700 -0.155 0.000 0.977 252 T CA 0.196 62.242 62.100 -0.089 0.000 0.961 252 T CB -0.361 68.479 68.868 -0.047 0.000 0.944 252 T HN 0.386 nan 8.240 nan 0.000 0.481 253 I N 4.729 125.154 120.570 -0.241 0.000 2.452 253 I HA 0.091 4.260 4.170 -0.002 0.000 0.287 253 I C 1.299 177.298 176.117 -0.197 0.000 1.079 253 I CA -0.111 60.949 61.300 -0.399 0.000 1.387 253 I CB 0.818 38.198 38.000 -1.033 0.000 1.404 253 I HN 0.604 nan 8.210 nan 0.000 0.522 254 L N 6.200 127.348 121.223 -0.124 0.000 2.202 254 L HA 0.290 4.629 4.340 -0.002 0.000 0.205 254 L C 1.015 177.913 176.870 0.047 0.000 1.083 254 L CA 0.477 55.313 54.840 -0.006 0.000 0.790 254 L CB -0.269 41.799 42.059 0.015 0.000 0.942 254 L HN 0.793 nan 8.230 nan 0.000 0.452 255 A N -0.449 122.384 122.820 0.021 0.000 2.506 255 A HA 0.608 4.927 4.320 -0.002 0.000 0.305 255 A C -1.604 176.051 177.584 0.118 0.000 1.166 255 A CA -0.444 51.660 52.037 0.112 0.000 0.638 255 A CB 1.539 20.578 19.000 0.064 0.000 1.336 255 A HN 0.016 nan 8.150 nan 0.000 0.493 256 E N -0.164 120.173 120.200 0.228 0.000 2.321 256 E HA 0.566 4.915 4.350 -0.002 0.000 0.278 256 E C -1.870 174.861 176.600 0.217 0.000 0.902 256 E CA -0.637 55.888 56.400 0.209 0.000 0.758 256 E CB 2.192 32.053 29.700 0.267 0.000 1.213 256 E HN 0.551 nan 8.360 nan 0.000 0.426 257 V N 4.762 124.726 119.914 0.084 0.000 2.406 257 V HA 0.168 4.287 4.120 -0.002 0.000 0.272 257 V C 0.923 176.852 176.094 -0.275 0.000 1.043 257 V CA -0.160 61.980 62.300 -0.268 0.000 0.915 257 V CB 0.899 32.503 31.823 -0.366 0.000 0.988 257 V HN 0.672 nan 8.190 nan 0.000 0.466 258 V N 1.401 121.095 119.914 -0.367 0.000 3.398 258 V HA 0.750 4.869 4.120 -0.002 0.000 0.298 258 V C 0.572 176.573 176.094 -0.155 0.000 1.496 258 V CA 0.540 62.777 62.300 -0.105 0.000 1.044 258 V CB 0.319 32.203 31.823 0.100 0.000 0.880 258 V HN 0.901 nan 8.190 nan 0.000 0.443 259 G N -0.492 108.025 108.800 -0.472 0.000 2.703 259 G HA2 0.561 4.520 3.960 -0.002 0.000 0.294 259 G HA3 0.561 4.520 3.960 -0.002 0.000 0.294 259 G C -2.447 172.326 174.900 -0.212 0.000 1.451 259 G CA -0.652 44.331 45.100 -0.195 0.000 0.869 259 G HN 0.466 nan 8.290 nan 0.000 0.516 260 Y N 0.607 120.851 120.300 -0.094 0.000 2.358 260 Y HA 0.656 5.205 4.550 -0.002 0.000 0.324 260 Y C -0.227 175.699 175.900 0.044 0.000 1.123 260 Y CA -0.918 57.159 58.100 -0.038 0.000 1.067 260 Y CB 1.714 40.231 38.460 0.096 0.000 1.230 260 Y HN 0.922 nan 8.280 nan 0.000 0.429 261 G N 4.551 113.237 108.800 -0.190 0.000 2.461 261 G HA2 0.443 4.402 3.960 -0.002 0.000 0.323 261 G HA3 0.443 4.402 3.960 -0.002 0.000 0.323 261 G C -1.725 172.930 174.900 -0.408 0.000 1.229 261 G CA -0.860 44.074 45.100 -0.275 0.000 0.941 261 G HN 0.581 nan 8.290 nan 0.000 0.477 262 N N 0.267 118.738 118.700 -0.381 0.000 2.454 262 N HA 0.593 5.331 4.740 -0.002 0.000 0.291 262 N C -0.564 174.898 175.510 -0.080 0.000 1.079 262 N CA -0.304 52.604 53.050 -0.236 0.000 0.893 262 N CB 2.331 40.611 38.487 -0.345 0.000 1.512 262 N HN 0.767 nan 8.380 nan 0.000 0.497 263 T N -0.366 114.197 114.554 0.015 0.000 2.841 263 T HA 0.592 4.941 4.350 -0.002 0.000 0.296 263 T C -1.082 173.673 174.700 0.091 0.000 1.166 263 T CA -0.633 61.491 62.100 0.041 0.000 1.007 263 T CB 1.358 70.245 68.868 0.031 0.000 1.253 263 T HN 0.455 nan 8.240 nan 0.000 0.511 264 C N 1.560 120.906 119.300 0.076 0.000 2.441 264 C HA 0.565 5.024 4.460 -0.002 0.000 0.318 264 C C 1.255 176.293 174.990 0.079 0.000 1.222 264 C CA -0.425 58.638 59.018 0.075 0.000 1.474 264 C CB 0.482 28.256 27.740 0.057 0.000 2.125 264 C HN 0.987 nan 8.230 nan 0.000 0.479 265 D N 2.946 123.402 120.400 0.093 0.000 2.097 265 D HA -0.054 4.584 4.640 -0.002 0.000 0.195 265 D C 1.650 178.097 176.300 0.245 0.000 0.989 265 D CA 2.013 56.123 54.000 0.182 0.000 0.827 265 D CB -0.131 40.778 40.800 0.182 0.000 0.966 265 D HN 1.150 nan 8.370 nan 0.000 0.456 266 A N -1.240 121.646 122.820 0.109 0.000 2.872 266 A HA -0.285 4.033 4.320 -0.002 0.000 0.273 266 A C 0.321 177.861 177.584 -0.073 0.000 1.442 266 A CA 1.449 53.491 52.037 0.008 0.000 0.801 266 A CB -2.192 16.794 19.000 -0.024 0.000 1.031 266 A HN 0.414 nan 8.150 nan 0.000 0.582 267 Y N -1.359 118.951 120.300 0.017 0.000 3.026 267 Y HA 0.366 4.915 4.550 -0.002 0.000 0.160 267 Y C 1.396 177.299 175.900 0.006 0.000 0.896 267 Y CA 0.856 58.967 58.100 0.019 0.000 1.769 267 Y CB 0.040 38.522 38.460 0.038 0.000 1.264 267 Y HN 0.556 nan 8.280 nan 0.000 0.400 268 H N 1.577 120.748 119.070 0.169 0.000 2.582 268 H HA 0.107 4.662 4.556 -0.002 0.000 0.345 268 H C 0.690 176.054 175.328 0.060 0.000 1.104 268 H CA 0.258 56.351 56.048 0.075 0.000 1.390 268 H CB 1.630 31.416 29.762 0.039 0.000 1.461 268 H HN 0.537 nan 8.280 nan 0.000 0.551 269 M N 3.130 122.594 119.600 -0.226 0.000 2.492 269 M HA -0.088 4.391 4.480 -0.002 0.000 0.262 269 M C 0.900 177.321 176.300 0.201 0.000 1.090 269 M CA 1.568 56.856 55.300 -0.020 0.000 1.110 269 M CB 0.282 32.821 32.600 -0.101 0.000 1.407 269 M HN 0.672 nan 8.290 nan 0.000 0.470 270 T N -3.706 111.139 114.554 0.485 0.000 3.087 270 T HA 0.359 4.708 4.350 -0.002 0.000 0.283 270 T C 0.120 175.071 174.700 0.418 0.000 0.956 270 T CA -0.412 62.011 62.100 0.538 0.000 0.894 270 T CB 0.321 69.484 68.868 0.492 0.000 1.160 270 T HN 0.131 nan 8.240 nan 0.000 0.532 271 S N 2.275 118.187 115.700 0.352 0.000 2.618 271 S HA 0.753 5.222 4.470 -0.002 0.000 0.277 271 S C -3.003 171.597 174.600 -0.000 0.000 1.138 271 S CA -1.162 57.026 58.200 -0.019 0.000 0.844 271 S CB 2.457 65.436 63.200 -0.367 0.000 1.127 271 S HN 0.239 nan 8.310 nan 0.000 0.474 272 P HA 0.216 nan 4.420 nan 0.000 0.284 272 P C -1.021 176.222 177.300 -0.096 0.000 1.258 272 P CA -0.413 62.637 63.100 -0.083 0.000 0.824 272 P CB 0.383 31.975 31.700 -0.180 0.000 1.038 273 H N 4.494 123.460 119.070 -0.174 0.000 3.094 273 H HA -0.028 4.527 4.556 -0.002 0.000 0.320 273 H C -1.064 174.124 175.328 -0.234 0.000 1.000 273 H CA -0.660 55.243 56.048 -0.241 0.000 1.413 273 H CB 0.451 30.008 29.762 -0.342 0.000 1.405 273 H HN 0.280 nan 8.280 nan 0.000 0.586 274 P HA -0.136 nan 4.420 nan 0.000 0.221 274 P C 0.195 177.506 177.300 0.019 0.000 1.145 274 P CA 1.345 64.397 63.100 -0.080 0.000 0.795 274 P CB 0.333 31.937 31.700 -0.159 0.000 0.775 275 E N -1.150 119.194 120.200 0.241 0.000 2.501 275 E HA 0.264 4.613 4.350 -0.002 0.000 0.201 275 E C 0.912 177.407 176.600 -0.175 0.000 1.016 275 E CA 0.058 56.439 56.400 -0.031 0.000 0.920 275 E CB -0.174 29.451 29.700 -0.125 0.000 1.023 275 E HN 0.136 nan 8.360 nan 0.000 0.474 276 G N 2.961 111.664 108.800 -0.163 0.000 2.356 276 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.296 276 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.296 276 G C 0.690 175.423 174.900 -0.278 0.000 1.022 276 G CA 1.073 46.026 45.100 -0.246 0.000 0.961 276 G HN 0.404 nan 8.290 nan 0.000 0.510 277 Q N -0.574 118.970 119.800 -0.426 0.000 2.061 277 Q HA -0.076 4.263 4.340 -0.002 0.000 0.204 277 Q C 2.703 178.586 176.000 -0.195 0.000 0.984 277 Q CA 2.404 57.972 55.803 -0.393 0.000 0.846 277 Q CB -0.538 27.818 28.738 -0.638 0.000 0.902 277 Q HN 0.684 nan 8.270 nan 0.000 0.421 278 G N -0.409 108.309 108.800 -0.137 0.000 2.464 278 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.217 278 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.217 278 G C 1.385 176.254 174.900 -0.051 0.000 1.138 278 G CA 0.574 45.642 45.100 -0.052 0.000 0.793 278 G HN 0.476 nan 8.290 nan 0.000 0.539 279 A N 0.910 123.652 122.820 -0.130 0.000 1.930 279 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 279 A C 2.326 179.895 177.584 -0.025 0.000 1.175 279 A CA 0.954 52.926 52.037 -0.108 0.000 0.627 279 A CB -0.296 18.451 19.000 -0.422 0.000 0.815 279 A HN 0.357 nan 8.150 nan 0.000 0.443 280 I N -0.315 120.213 120.570 -0.070 0.000 2.099 280 I HA -0.324 3.845 4.170 -0.002 0.000 0.239 280 I C 2.448 178.553 176.117 -0.020 0.000 1.066 280 I CA 1.939 63.213 61.300 -0.043 0.000 1.324 280 I CB -0.364 37.594 38.000 -0.070 0.000 1.037 280 I HN 0.290 nan 8.210 nan 0.000 0.401 281 K N 0.926 121.310 120.400 -0.027 0.000 2.103 281 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 281 K C 2.217 178.814 176.600 -0.006 0.000 1.048 281 K CA 1.497 57.774 56.287 -0.017 0.000 0.930 281 K CB -0.342 32.147 32.500 -0.017 0.000 0.716 281 K HN 0.353 nan 8.250 nan 0.000 0.444 282 A N 1.454 124.282 122.820 0.012 0.000 1.908 282 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 282 A C 2.139 179.736 177.584 0.023 0.000 1.181 282 A CA 1.391 53.442 52.037 0.024 0.000 0.627 282 A CB -0.581 18.475 19.000 0.094 0.000 0.818 282 A HN 0.186 nan 8.150 nan 0.000 0.445 283 I N -0.664 119.929 120.570 0.038 0.000 2.202 283 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 283 I C 2.421 178.541 176.117 0.005 0.000 1.091 283 I CA 1.396 62.714 61.300 0.030 0.000 1.368 283 I CB -0.364 37.659 38.000 0.038 0.000 1.058 283 I HN 0.267 nan 8.210 nan 0.000 0.410 284 K N 0.862 121.261 120.400 -0.001 0.000 2.074 284 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 284 K C 2.143 178.738 176.600 -0.008 0.000 1.048 284 K CA 1.380 57.662 56.287 -0.008 0.000 0.926 284 K CB -0.307 32.187 32.500 -0.011 0.000 0.713 284 K HN 0.323 nan 8.250 nan 0.000 0.444 285 L N 0.406 121.623 121.223 -0.010 0.000 2.017 285 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 285 L C 2.638 179.507 176.870 -0.001 0.000 1.073 285 L CA 1.177 56.010 54.840 -0.012 0.000 0.745 285 L CB -0.589 41.447 42.059 -0.037 0.000 0.894 285 L HN 0.203 nan 8.230 nan 0.000 0.432 286 A N 0.154 122.969 122.820 -0.008 0.000 1.877 286 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 286 A C 2.232 179.808 177.584 -0.014 0.000 1.186 286 A CA 1.484 53.518 52.037 -0.005 0.000 0.620 286 A CB -0.757 18.234 19.000 -0.015 0.000 0.822 286 A HN 0.357 nan 8.150 nan 0.000 0.443 287 L N -0.790 120.419 121.223 -0.023 0.000 2.046 287 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 287 L C 2.687 179.537 176.870 -0.032 0.000 1.077 287 L CA 1.880 56.694 54.840 -0.044 0.000 0.747 287 L CB -0.620 41.412 42.059 -0.045 0.000 0.896 287 L HN 0.663 nan 8.230 nan 0.000 0.432 288 E N 0.791 120.985 120.200 -0.009 0.000 2.038 288 E HA -0.321 4.028 4.350 -0.002 0.000 0.195 288 E C 2.084 178.700 176.600 0.027 0.000 1.000 288 E CA 1.812 58.215 56.400 0.006 0.000 0.803 288 E CB -0.038 29.670 29.700 0.014 0.000 0.750 288 E HN 0.475 nan 8.360 nan 0.000 0.448 289 E N -0.211 120.021 120.200 0.054 0.000 2.110 289 E HA -0.174 4.174 4.350 -0.002 0.000 0.193 289 E C 1.712 178.367 176.600 0.092 0.000 0.988 289 E CA 1.088 57.553 56.400 0.108 0.000 0.804 289 E CB -0.190 29.622 29.700 0.187 0.000 0.745 289 E HN 0.361 nan 8.360 nan 0.000 0.458 290 A N 0.455 123.296 122.820 0.036 0.000 2.235 290 A HA -0.063 4.256 4.320 -0.002 0.000 0.208 290 A C 0.540 178.105 177.584 -0.032 0.000 1.172 290 A CA 0.878 52.917 52.037 0.004 0.000 0.786 290 A CB -0.376 18.586 19.000 -0.062 0.000 0.804 290 A HN 0.450 nan 8.150 nan 0.000 0.479 291 E N -1.225 118.963 120.200 -0.021 0.000 2.660 291 E HA -0.231 4.118 4.350 -0.002 0.000 0.260 291 E C 0.076 176.624 176.600 -0.088 0.000 1.122 291 E CA 0.849 57.231 56.400 -0.030 0.000 0.755 291 E CB -1.826 27.876 29.700 0.004 0.000 1.345 291 E HN 0.923 nan 8.360 nan 0.000 0.421 292 I N -3.428 117.047 120.570 -0.159 0.000 3.023 292 I HA 0.644 4.812 4.170 -0.002 0.000 0.312 292 I C 0.349 176.371 176.117 -0.159 0.000 1.056 292 I CA -1.026 60.125 61.300 -0.248 0.000 1.033 292 I CB 2.084 39.732 38.000 -0.586 0.000 1.233 292 I HN -0.092 nan 8.210 nan 0.000 0.462 293 S N 1.196 116.814 115.700 -0.137 0.000 2.664 293 S HA 0.542 5.011 4.470 -0.002 0.000 0.304 293 S C -2.145 172.416 174.600 -0.065 0.000 1.099 293 S CA -1.372 56.782 58.200 -0.077 0.000 1.003 293 S CB 1.374 64.546 63.200 -0.047 0.000 1.092 293 S HN 0.525 nan 8.310 nan 0.000 0.525 294 P HA -0.205 nan 4.420 nan 0.000 0.219 294 P C 0.920 178.217 177.300 -0.004 0.000 1.158 294 P CA 1.522 64.611 63.100 -0.018 0.000 0.895 294 P CB -0.017 31.677 31.700 -0.010 0.000 0.792 295 E N -0.655 119.544 120.200 -0.002 0.000 2.160 295 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 295 E C 1.978 178.599 176.600 0.035 0.000 0.991 295 E CA 1.142 57.551 56.400 0.016 0.000 0.810 295 E CB -0.873 28.835 29.700 0.014 0.000 0.742 295 E HN 0.445 nan 8.360 nan 0.000 0.466 296 Q N -0.044 119.769 119.800 0.022 0.000 2.488 296 Q HA 0.026 4.365 4.340 -0.002 0.000 0.211 296 Q C -0.283 175.808 176.000 0.151 0.000 0.967 296 Q CA 0.110 55.961 55.803 0.080 0.000 0.926 296 Q CB 0.419 29.147 28.738 -0.018 0.000 0.992 296 Q HN 0.080 nan 8.270 nan 0.000 0.506 297 V N 0.998 120.966 119.914 0.089 0.000 2.427 297 V HA 0.129 4.248 4.120 -0.002 0.000 0.268 297 V C 0.703 176.877 176.094 0.133 0.000 1.046 297 V CA 0.278 62.653 62.300 0.126 0.000 0.970 297 V CB 1.003 32.865 31.823 0.065 0.000 1.001 297 V HN 0.186 nan 8.190 nan 0.000 0.476 298 A N 4.644 127.570 122.820 0.177 0.000 2.220 298 A HA 0.352 4.671 4.320 -0.002 0.000 0.211 298 A C 0.250 177.968 177.584 0.223 0.000 1.176 298 A CA 0.384 52.518 52.037 0.161 0.000 0.834 298 A CB 0.218 19.305 19.000 0.144 0.000 0.868 298 A HN 0.835 nan 8.150 nan 0.000 0.488 299 Y N -1.765 118.573 120.300 0.064 0.000 2.565 299 Y HA 0.495 5.044 4.550 -0.002 0.000 0.330 299 Y C -2.006 173.933 175.900 0.064 0.000 1.150 299 Y CA -1.551 56.576 58.100 0.045 0.000 1.055 299 Y CB 1.290 39.771 38.460 0.034 0.000 1.337 299 Y HN -0.116 nan 8.280 nan 0.000 0.457 300 V N 5.934 125.425 119.914 -0.705 0.000 2.443 300 V HA 0.330 4.449 4.120 -0.002 0.000 0.293 300 V C -0.664 174.870 176.094 -0.932 0.000 1.021 300 V CA -1.048 60.882 62.300 -0.616 0.000 0.848 300 V CB 1.650 33.346 31.823 -0.212 0.000 0.998 300 V HN 0.765 nan 8.190 nan 0.000 0.424 301 N N 4.054 122.306 118.700 -0.747 0.000 2.469 301 N HA 0.378 5.117 4.740 -0.002 0.000 0.239 301 N C 0.096 175.529 175.510 -0.128 0.000 1.053 301 N CA -0.071 52.768 53.050 -0.352 0.000 0.937 301 N CB 1.621 40.043 38.487 -0.108 0.000 1.163 301 N HN 0.840 nan 8.380 nan 0.000 0.509 302 A N 2.912 125.721 122.820 -0.017 0.000 2.406 302 A HA 0.473 4.792 4.320 -0.002 0.000 0.243 302 A C 1.359 178.939 177.584 -0.006 0.000 1.082 302 A CA 0.232 52.314 52.037 0.074 0.000 0.786 302 A CB 0.235 19.422 19.000 0.313 0.000 1.029 302 A HN 0.758 nan 8.150 nan 0.000 0.495 303 A N 1.434 124.205 122.820 -0.083 0.000 1.858 303 A HA 0.331 4.649 4.320 -0.002 0.000 0.216 303 A C 1.949 179.437 177.584 -0.161 0.000 1.190 303 A CA 1.570 53.476 52.037 -0.219 0.000 0.617 303 A CB -1.484 17.325 19.000 -0.318 0.000 0.827 303 A HN 2.741 nan 8.150 nan 0.000 0.443 304 G N -0.027 108.697 108.800 -0.127 0.000 2.290 304 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.270 304 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.270 304 G C 0.609 175.377 174.900 -0.219 0.000 0.891 304 G CA 1.057 46.011 45.100 -0.244 0.000 1.321 304 G HN 1.361 nan 8.290 nan 0.000 0.425 305 T N -1.907 112.503 114.554 -0.240 0.000 3.148 305 T HA 0.378 4.727 4.350 -0.002 0.000 0.253 305 T C 1.399 176.075 174.700 -0.039 0.000 1.134 305 T CA 1.100 63.070 62.100 -0.217 0.000 1.051 305 T CB 0.269 68.983 68.868 -0.257 0.000 0.959 305 T HN 1.979 nan 8.240 nan 0.000 0.525 306 S N 1.067 116.707 115.700 -0.100 0.000 3.812 306 S HA -0.149 4.320 4.470 -0.002 0.000 0.341 306 S C 0.232 174.834 174.600 0.004 0.000 1.057 306 S CA 0.724 58.894 58.200 -0.050 0.000 1.015 306 S CB -2.080 61.128 63.200 0.013 0.000 0.893 306 S HN 1.295 nan 8.310 nan 0.000 0.476 307 T N -1.750 112.795 114.554 -0.015 0.000 2.908 307 T HA 0.728 5.076 4.350 -0.002 0.000 0.290 307 T C -1.717 172.975 174.700 -0.012 0.000 1.034 307 T CA -1.618 60.499 62.100 0.028 0.000 1.010 307 T CB 1.966 70.887 68.868 0.087 0.000 1.068 307 T HN -0.080 nan 8.240 nan 0.000 0.481 308 P HA -0.080 nan 4.420 nan 0.000 0.213 308 P C 1.757 179.044 177.300 -0.022 0.000 1.170 308 P CA 1.891 65.001 63.100 0.016 0.000 0.902 308 P CB -0.239 31.472 31.700 0.018 0.000 0.789 309 A N -0.751 122.040 122.820 -0.050 0.000 1.902 309 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 309 A C 2.273 179.800 177.584 -0.095 0.000 1.181 309 A CA 2.318 54.300 52.037 -0.092 0.000 0.623 309 A CB -1.834 17.100 19.000 -0.111 0.000 0.818 309 A HN 0.186 nan 8.150 nan 0.000 0.443 310 N N -0.143 118.509 118.700 -0.079 0.000 2.006 310 N HA -0.195 4.544 4.740 -0.002 0.000 0.196 310 N C 1.553 177.004 175.510 -0.097 0.000 1.057 310 N CA 2.185 55.185 53.050 -0.082 0.000 0.853 310 N CB -0.434 38.008 38.487 -0.075 0.000 1.051 310 N HN 0.448 nan 8.380 nan 0.000 0.423 311 E N 0.414 120.514 120.200 -0.167 0.000 2.171 311 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 311 E C 1.797 178.419 176.600 0.035 0.000 0.997 311 E CA 0.989 57.252 56.400 -0.228 0.000 0.810 311 E CB -0.119 29.288 29.700 -0.489 0.000 0.738 311 E HN 0.376 nan 8.360 nan 0.000 0.467 312 K N -0.232 120.184 120.400 0.027 0.000 1.985 312 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 312 K C 2.169 178.759 176.600 -0.016 0.000 1.047 312 K CA 1.603 57.899 56.287 0.014 0.000 0.932 312 K CB -0.461 31.940 32.500 -0.164 0.000 0.716 312 K HN 0.255 nan 8.250 nan 0.000 0.439 313 G N 0.846 109.600 108.800 -0.078 0.000 2.402 313 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.216 313 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.216 313 G C 1.373 176.200 174.900 -0.121 0.000 1.162 313 G CA 0.990 46.019 45.100 -0.118 0.000 0.777 313 G HN 0.557 nan 8.290 nan 0.000 0.539 314 E N 0.382 120.532 120.200 -0.083 0.000 2.051 314 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 314 E C 2.569 179.254 176.600 0.141 0.000 0.991 314 E CA 1.436 57.852 56.400 0.027 0.000 0.799 314 E CB -0.343 29.487 29.700 0.217 0.000 0.748 314 E HN 0.341 nan 8.360 nan 0.000 0.449 315 S N -0.483 115.355 115.700 0.230 0.000 2.368 315 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 315 S C 2.000 176.660 174.600 0.101 0.000 1.030 315 S CA 1.591 59.926 58.200 0.224 0.000 0.999 315 S CB -0.882 62.493 63.200 0.292 0.000 0.844 315 S HN 0.492 nan 8.310 nan 0.000 0.459 316 G N 1.152 109.990 108.800 0.064 0.000 2.545 316 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 316 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 316 G C 1.764 176.659 174.900 -0.009 0.000 1.218 316 G CA 1.282 46.390 45.100 0.014 0.000 0.787 316 G HN 0.781 nan 8.290 nan 0.000 0.571 317 A N 0.538 123.337 122.820 -0.035 0.000 1.940 317 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 317 A C 2.459 180.044 177.584 0.002 0.000 1.176 317 A CA 1.568 53.581 52.037 -0.041 0.000 0.631 317 A CB -0.386 18.565 19.000 -0.081 0.000 0.814 317 A HN 0.432 nan 8.150 nan 0.000 0.446 318 I N -0.510 120.081 120.570 0.035 0.000 2.179 318 I HA -0.208 3.960 4.170 -0.002 0.000 0.242 318 I C 2.294 178.423 176.117 0.019 0.000 1.088 318 I CA 1.189 62.513 61.300 0.040 0.000 1.357 318 I CB -0.351 37.684 38.000 0.058 0.000 1.051 318 I HN 0.156 nan 8.210 nan 0.000 0.409 319 V N 1.079 121.003 119.914 0.017 0.000 2.407 319 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 319 V C 2.693 178.788 176.094 0.001 0.000 1.055 319 V CA 1.856 64.161 62.300 0.009 0.000 1.049 319 V CB -1.026 30.805 31.823 0.013 0.000 0.662 319 V HN 0.489 nan 8.190 nan 0.000 0.455 320 A N -0.396 122.420 122.820 -0.006 0.000 1.930 320 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 320 A C 2.293 179.870 177.584 -0.013 0.000 1.175 320 A CA 2.167 54.194 52.037 -0.015 0.000 0.627 320 A CB -0.342 18.640 19.000 -0.031 0.000 0.815 320 A HN 0.369 nan 8.150 nan 0.000 0.443 321 V N -0.772 119.137 119.914 -0.008 0.000 2.490 321 V HA 0.004 4.122 4.120 -0.002 0.000 0.238 321 V C 2.391 178.484 176.094 -0.002 0.000 1.056 321 V CA 1.196 63.492 62.300 -0.006 0.000 1.075 321 V CB -0.675 31.145 31.823 -0.004 0.000 0.746 321 V HN 0.478 nan 8.190 nan 0.000 0.479 322 L N -0.354 120.871 121.223 0.003 0.000 2.127 322 L HA 0.465 4.804 4.340 -0.002 0.000 0.203 322 L C 1.188 178.062 176.870 0.006 0.000 1.080 322 L CA 1.201 56.044 54.840 0.006 0.000 0.768 322 L CB -0.431 41.635 42.059 0.010 0.000 0.924 322 L HN 0.599 nan 8.230 nan 0.000 0.444 323 G N -0.077 108.726 108.800 0.005 0.000 2.331 323 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.402 323 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.402 323 G C -0.396 174.505 174.900 0.003 0.000 1.275 323 G CA -0.415 44.688 45.100 0.004 0.000 1.003 323 G HN 0.051 nan 8.290 nan 0.000 0.500 324 K N -0.087 120.314 120.400 0.002 0.000 2.358 324 K HA 0.218 4.537 4.320 -0.002 0.000 0.197 324 K C 1.332 177.931 176.600 -0.001 0.000 1.025 324 K CA 0.262 56.548 56.287 -0.002 0.000 1.104 324 K CB 0.734 33.234 32.500 0.000 0.000 0.855 324 K HN 0.392 nan 8.250 nan 0.000 0.531 325 E N 0.873 121.076 120.200 0.005 0.000 2.127 325 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 325 E C 0.669 177.278 176.600 0.015 0.000 0.964 325 E CA 0.228 56.633 56.400 0.009 0.000 0.832 325 E CB 0.005 29.712 29.700 0.013 0.000 0.790 325 E HN -0.024 nan 8.360 nan 0.000 0.465 326 V N 4.256 124.182 119.914 0.020 0.000 2.557 326 V HA -0.007 4.111 4.120 -0.002 0.000 0.301 326 V C -2.332 173.784 176.094 0.037 0.000 1.026 326 V CA -1.173 61.149 62.300 0.036 0.000 1.137 326 V CB 0.453 32.297 31.823 0.035 0.000 0.917 326 V HN -0.050 nan 8.190 nan 0.000 0.484 327 P HA 0.132 nan 4.420 nan 0.000 0.264 327 P C -1.167 176.205 177.300 0.120 0.000 1.193 327 P CA 0.291 63.452 63.100 0.103 0.000 0.763 327 P CB 0.511 32.301 31.700 0.151 0.000 0.810 328 V N 3.297 123.240 119.914 0.048 0.000 2.525 328 V HA 0.562 4.681 4.120 -0.002 0.000 0.299 328 V C -0.156 175.957 176.094 0.032 0.000 1.034 328 V CA -0.356 61.933 62.300 -0.019 0.000 0.863 328 V CB 1.730 33.454 31.823 -0.165 0.000 0.999 328 V HN 0.672 nan 8.190 nan 0.000 0.423 329 S N 2.726 118.525 115.700 0.165 0.000 2.546 329 S HA 0.737 5.206 4.470 -0.002 0.000 0.274 329 S C -0.751 173.999 174.600 0.249 0.000 1.121 329 S CA -0.606 57.731 58.200 0.229 0.000 0.887 329 S CB 2.142 65.504 63.200 0.270 0.000 1.094 329 S HN 0.801 nan 8.310 nan 0.000 0.474 330 S N 1.550 117.418 115.700 0.279 0.000 2.566 330 S HA 0.436 4.905 4.470 -0.002 0.000 0.324 330 S C 0.910 175.630 174.600 0.200 0.000 1.081 330 S CA -0.098 58.234 58.200 0.220 0.000 1.105 330 S CB 0.427 63.759 63.200 0.220 0.000 0.981 330 S HN 1.037 nan 8.310 nan 0.000 0.464 331 T N 2.330 116.977 114.554 0.155 0.000 3.160 331 T HA 0.142 4.491 4.350 -0.002 0.000 0.257 331 T C 1.245 176.064 174.700 0.198 0.000 1.147 331 T CA 0.240 62.430 62.100 0.150 0.000 1.064 331 T CB -0.256 68.615 68.868 0.005 0.000 0.949 331 T HN 0.630 nan 8.240 nan 0.000 0.526 332 K N 1.736 122.219 120.400 0.139 0.000 2.362 332 K HA -0.051 4.268 4.320 -0.002 0.000 0.200 332 K C 2.538 179.226 176.600 0.146 0.000 1.046 332 K CA 1.207 57.561 56.287 0.111 0.000 0.952 332 K CB -0.157 32.348 32.500 0.008 0.000 0.753 332 K HN 0.621 nan 8.250 nan 0.000 0.466 333 S N -0.060 115.752 115.700 0.187 0.000 2.447 333 S HA -0.099 4.370 4.470 -0.002 0.000 0.233 333 S C 1.590 176.235 174.600 0.076 0.000 1.006 333 S CA 0.765 59.042 58.200 0.129 0.000 0.957 333 S CB -0.241 63.048 63.200 0.147 0.000 0.773 333 S HN 0.132 nan 8.310 nan 0.000 0.507 334 F N 2.397 122.351 119.950 0.006 0.000 2.289 334 F HA 0.148 4.674 4.527 -0.002 0.000 0.280 334 F C 3.033 178.835 175.800 0.003 0.000 1.045 334 F CA 1.285 59.272 58.000 -0.020 0.000 1.236 334 F CB -0.974 37.980 39.000 -0.076 0.000 1.116 334 F HN 0.323 nan 8.300 nan 0.000 0.550 335 T N -2.025 112.685 114.554 0.260 0.000 3.067 335 T HA 0.463 4.811 4.350 -0.002 0.000 0.261 335 T C 1.132 175.923 174.700 0.151 0.000 1.110 335 T CA 0.527 62.741 62.100 0.190 0.000 1.113 335 T CB -0.600 68.396 68.868 0.214 0.000 0.917 335 T HN 0.554 nan 8.240 nan 0.000 0.499 336 G N 1.073 109.960 108.800 0.146 0.000 2.760 336 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.246 336 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.246 336 G C -0.837 174.171 174.900 0.180 0.000 1.359 336 G CA -0.346 44.843 45.100 0.148 0.000 0.861 336 G HN 0.816 nan 8.290 nan 0.000 0.541 337 H N 0.396 119.499 119.070 0.055 0.000 2.761 337 H HA 0.548 5.103 4.556 -0.002 0.000 0.284 337 H C 1.232 176.536 175.328 -0.040 0.000 1.105 337 H CA -0.986 55.031 56.048 -0.051 0.000 1.352 337 H CB 0.786 30.398 29.762 -0.250 0.000 1.423 337 H HN 0.360 nan 8.280 nan 0.000 0.464 338 L N 6.321 127.658 121.223 0.189 0.000 2.599 338 L HA 0.034 4.373 4.340 -0.002 0.000 0.230 338 L C 1.349 178.182 176.870 -0.060 0.000 1.141 338 L CA 0.596 55.468 54.840 0.055 0.000 0.877 338 L CB -0.978 41.140 42.059 0.097 0.000 1.009 338 L HN 0.774 nan 8.230 nan 0.000 0.447 339 L N -1.554 119.475 121.223 -0.324 0.000 5.323 339 L HA -0.409 3.930 4.340 -0.002 0.000 0.053 339 L C 1.892 178.746 176.870 -0.027 0.000 3.097 339 L CA 1.288 55.919 54.840 -0.349 0.000 1.447 339 L CB -1.918 39.979 42.059 -0.269 0.000 2.992 339 L HN 0.229 nan 8.230 nan 0.000 0.968 340 G N -1.100 107.709 108.800 0.015 0.000 2.470 340 G HA2 0.064 4.023 3.960 -0.002 0.000 0.220 340 G HA3 0.064 4.023 3.960 -0.002 0.000 0.220 340 G C 1.209 176.151 174.900 0.070 0.000 1.121 340 G CA 1.247 46.382 45.100 0.059 0.000 0.766 340 G HN 0.868 nan 8.290 nan 0.000 0.553 341 A N 0.196 123.059 122.820 0.072 0.000 2.238 341 A HA 0.675 4.994 4.320 -0.002 0.000 0.210 341 A C 2.517 180.145 177.584 0.074 0.000 1.179 341 A CA 1.258 53.343 52.037 0.079 0.000 0.827 341 A CB -0.210 18.845 19.000 0.091 0.000 0.856 341 A HN 0.516 nan 8.150 nan 0.000 0.488 342 A N 0.438 123.311 122.820 0.089 0.000 1.859 342 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 342 A C 2.444 180.064 177.584 0.060 0.000 1.209 342 A CA 2.220 54.319 52.037 0.105 0.000 0.639 342 A CB -1.605 17.494 19.000 0.165 0.000 0.835 342 A HN 0.842 nan 8.150 nan 0.000 0.450 343 G N -0.718 108.109 108.800 0.045 0.000 2.529 343 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.219 343 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.219 343 G C 1.813 176.735 174.900 0.037 0.000 1.177 343 G CA 2.274 47.394 45.100 0.033 0.000 0.773 343 G HN 1.026 nan 8.290 nan 0.000 0.573 344 A N -0.154 122.686 122.820 0.033 0.000 1.865 344 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 344 A C 2.636 180.204 177.584 -0.026 0.000 1.191 344 A CA 2.221 54.266 52.037 0.013 0.000 0.623 344 A CB -0.801 18.211 19.000 0.019 0.000 0.826 344 A HN 0.362 nan 8.150 nan 0.000 0.444 345 V N -0.203 119.703 119.914 -0.013 0.000 2.515 345 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 345 V C 2.291 178.399 176.094 0.023 0.000 1.058 345 V CA 2.202 64.479 62.300 -0.037 0.000 1.064 345 V CB -0.784 31.060 31.823 0.035 0.000 0.675 345 V HN 0.633 nan 8.190 nan 0.000 0.461 346 E N 0.032 120.258 120.200 0.044 0.000 2.347 346 E HA -0.041 4.307 4.350 -0.002 0.000 0.196 346 E C 2.200 178.801 176.600 0.001 0.000 1.008 346 E CA 0.944 57.378 56.400 0.055 0.000 0.852 346 E CB -0.212 29.512 29.700 0.042 0.000 0.783 346 E HN 0.614 nan 8.360 nan 0.000 0.505 347 A N 0.451 123.244 122.820 -0.045 0.000 1.970 347 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 347 A C 2.037 179.412 177.584 -0.349 0.000 1.170 347 A CA 0.660 52.596 52.037 -0.169 0.000 0.645 347 A CB -0.252 18.740 19.000 -0.012 0.000 0.816 347 A HN 0.158 nan 8.150 nan 0.000 0.447 348 I N -0.507 119.887 120.570 -0.293 0.000 2.439 348 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 348 I C 2.208 178.179 176.117 -0.244 0.000 1.139 348 I CA 0.687 61.698 61.300 -0.482 0.000 1.438 348 I CB -0.092 37.543 38.000 -0.609 0.000 1.085 348 I HN 0.134 nan 8.210 nan 0.000 0.427 349 V N 0.416 120.331 119.914 0.001 0.000 2.307 349 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 349 V C 2.477 178.623 176.094 0.087 0.000 1.045 349 V CA 2.378 64.783 62.300 0.175 0.000 1.024 349 V CB -0.834 31.110 31.823 0.202 0.000 0.651 349 V HN 0.444 nan 8.190 nan 0.000 0.449 350 T N 0.285 114.834 114.554 -0.009 0.000 2.746 350 T HA -0.087 4.261 4.350 -0.002 0.000 0.267 350 T C 1.821 176.402 174.700 -0.198 0.000 1.039 350 T CA 1.625 63.720 62.100 -0.008 0.000 1.142 350 T CB -0.221 68.571 68.868 -0.127 0.000 0.866 350 T HN 0.324 nan 8.240 nan 0.000 0.444 351 I N 0.789 121.122 120.570 -0.395 0.000 2.163 351 I HA -0.111 4.058 4.170 -0.002 0.000 0.240 351 I C 2.789 178.721 176.117 -0.309 0.000 1.081 351 I CA 1.074 62.149 61.300 -0.375 0.000 1.353 351 I CB -0.296 37.451 38.000 -0.422 0.000 1.054 351 I HN 0.103 nan 8.210 nan 0.000 0.407 352 E N 1.054 121.017 120.200 -0.395 0.000 2.110 352 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 352 E C 2.305 178.382 176.600 -0.871 0.000 0.988 352 E CA 1.386 57.354 56.400 -0.720 0.000 0.804 352 E CB -0.366 28.849 29.700 -0.810 0.000 0.745 352 E HN 0.475 nan 8.360 nan 0.000 0.458 353 A N 1.380 123.949 122.820 -0.418 0.000 1.892 353 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 353 A C 2.326 179.821 177.584 -0.149 0.000 1.188 353 A CA 2.237 54.180 52.037 -0.157 0.000 0.631 353 A CB -0.618 18.329 19.000 -0.087 0.000 0.822 353 A HN 0.207 nan 8.150 nan 0.000 0.447 354 M N -1.355 118.166 119.600 -0.132 0.000 2.067 354 M HA -0.151 4.328 4.480 -0.002 0.000 0.260 354 M C 2.250 178.515 176.300 -0.058 0.000 1.069 354 M CA 1.695 56.958 55.300 -0.063 0.000 1.117 354 M CB -0.476 32.099 32.600 -0.040 0.000 1.334 354 M HN 0.313 nan 8.290 nan 0.000 0.407 355 R N -0.699 119.732 120.500 -0.115 0.000 2.341 355 R HA -0.099 4.239 4.340 -0.002 0.000 0.213 355 R C 1.002 177.387 176.300 0.141 0.000 1.082 355 R CA 0.826 56.913 56.100 -0.021 0.000 1.017 355 R CB -0.296 29.974 30.300 -0.051 0.000 0.860 355 R HN 0.638 nan 8.270 nan 0.000 0.473 356 H N -1.028 117.923 119.070 -0.198 0.000 3.058 356 H HA 0.204 4.758 4.556 -0.002 0.000 0.266 356 H C -0.090 175.265 175.328 0.045 0.000 1.135 356 H CA -0.561 55.416 56.048 -0.119 0.000 1.174 356 H CB 0.686 30.305 29.762 -0.239 0.000 1.581 356 H HN 0.140 nan 8.280 nan 0.000 0.553 357 N N 0.654 119.441 118.700 0.145 0.000 2.735 357 N HA -0.230 4.509 4.740 -0.002 0.000 0.248 357 N C -1.038 174.609 175.510 0.228 0.000 1.083 357 N CA 0.859 53.984 53.050 0.126 0.000 0.703 357 N CB -1.382 37.163 38.487 0.097 0.000 1.005 357 N HN 0.262 nan 8.380 nan 0.000 0.550 358 F N 0.247 120.244 119.950 0.079 0.000 2.539 358 F HA 0.412 4.938 4.527 -0.002 0.000 0.318 358 F C -0.407 175.403 175.800 0.016 0.000 1.135 358 F CA -0.772 57.299 58.000 0.118 0.000 0.915 358 F CB 1.454 40.654 39.000 0.334 0.000 1.176 358 F HN -0.204 nan 8.300 nan 0.000 0.440 359 V N 8.402 127.865 119.914 -0.752 0.000 2.348 359 V HA 0.315 4.434 4.120 -0.002 0.000 0.270 359 V C -1.942 173.639 176.094 -0.855 0.000 1.037 359 V CA -1.642 60.187 62.300 -0.785 0.000 0.872 359 V CB 0.689 32.160 31.823 -0.586 0.000 1.002 359 V HN 0.544 nan 8.190 nan 0.000 0.464 360 P HA 0.123 nan 4.420 nan 0.000 0.269 360 P C -0.125 177.084 177.300 -0.152 0.000 1.209 360 P CA -0.255 62.678 63.100 -0.277 0.000 0.776 360 P CB 0.826 32.362 31.700 -0.272 0.000 0.876 361 M N 0.832 120.425 119.600 -0.012 0.000 2.055 361 M HA 0.361 4.840 4.480 -0.002 0.000 0.279 361 M C -0.318 176.138 176.300 0.260 0.000 1.236 361 M CA 0.387 55.757 55.300 0.117 0.000 1.074 361 M CB -0.087 32.607 32.600 0.157 0.000 1.394 361 M HN 0.047 nan 8.290 nan 0.000 0.492 362 T N 2.017 116.731 114.554 0.268 0.000 3.029 362 T HA 0.587 4.936 4.350 -0.002 0.000 0.346 362 T C 0.113 174.948 174.700 0.224 0.000 1.211 362 T CA -0.479 61.791 62.100 0.284 0.000 1.009 362 T CB 0.115 69.135 68.868 0.253 0.000 1.084 362 T HN 0.773 nan 8.240 nan 0.000 0.536 363 A N 1.941 124.864 122.820 0.172 0.000 2.577 363 A HA 0.481 4.799 4.320 -0.002 0.000 0.233 363 A C 1.775 179.335 177.584 -0.040 0.000 1.076 363 A CA 0.621 52.603 52.037 -0.093 0.000 0.767 363 A CB -0.670 17.959 19.000 -0.618 0.000 1.017 363 A HN 1.445 nan 8.150 nan 0.000 0.511 364 G N 0.250 109.019 108.800 -0.052 0.000 2.562 364 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.241 364 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.241 364 G C 0.713 175.625 174.900 0.021 0.000 1.120 364 G CA 1.107 46.194 45.100 -0.023 0.000 0.673 364 G HN 1.522 nan 8.290 nan 0.000 0.519 365 T N 1.640 116.221 114.554 0.044 0.000 2.829 365 T HA 0.435 4.784 4.350 -0.002 0.000 0.293 365 T C 1.432 176.160 174.700 0.046 0.000 0.970 365 T CA 1.133 63.235 62.100 0.003 0.000 1.168 365 T CB 1.204 70.056 68.868 -0.027 0.000 0.911 365 T HN 1.187 nan 8.240 nan 0.000 0.535 366 S N 2.067 117.761 115.700 -0.011 0.000 2.663 366 S HA 0.189 4.657 4.470 -0.002 0.000 0.247 366 S C 0.128 174.737 174.600 0.015 0.000 1.074 366 S CA -0.567 57.696 58.200 0.105 0.000 0.955 366 S CB 0.457 63.712 63.200 0.091 0.000 0.901 366 S HN 0.667 nan 8.310 nan 0.000 0.505 367 E N 2.117 122.257 120.200 -0.100 0.000 2.402 367 E HA 0.452 4.801 4.350 -0.002 0.000 0.244 367 E C -1.345 175.151 176.600 -0.172 0.000 0.945 367 E CA -0.595 55.743 56.400 -0.102 0.000 0.774 367 E CB 2.153 31.825 29.700 -0.048 0.000 1.296 367 E HN 0.149 nan 8.360 nan 0.000 0.414 368 V N 2.089 121.849 119.914 -0.255 0.000 2.740 368 V HA -0.015 4.103 4.120 -0.002 0.000 0.303 368 V C 0.798 176.772 176.094 -0.201 0.000 1.054 368 V CA -0.028 62.138 62.300 -0.223 0.000 1.106 368 V CB 1.240 32.913 31.823 -0.250 0.000 0.957 368 V HN 0.631 nan 8.190 nan 0.000 0.486 369 S N 3.186 118.731 115.700 -0.258 0.000 2.558 369 S HA -0.037 4.431 4.470 -0.002 0.000 0.288 369 S C 0.956 175.247 174.600 -0.515 0.000 1.318 369 S CA -0.394 57.500 58.200 -0.510 0.000 1.056 369 S CB 0.317 62.910 63.200 -1.012 0.000 0.853 369 S HN 0.890 nan 8.310 nan 0.000 0.505 370 D N 1.513 121.644 120.400 -0.449 0.000 2.126 370 D HA -0.192 4.447 4.640 -0.002 0.000 0.190 370 D C 1.649 177.838 176.300 -0.185 0.000 1.001 370 D CA 1.966 55.827 54.000 -0.232 0.000 0.841 370 D CB -0.413 40.322 40.800 -0.108 0.000 0.949 370 D HN 0.889 nan 8.370 nan 0.000 0.446 371 Y N -0.139 120.168 120.300 0.013 0.000 2.574 371 Y HA 0.165 4.714 4.550 -0.002 0.000 0.294 371 Y C 0.695 176.608 175.900 0.023 0.000 1.142 371 Y CA -0.258 57.850 58.100 0.014 0.000 1.314 371 Y CB -1.036 37.430 38.460 0.011 0.000 0.991 371 Y HN -0.080 nan 8.280 nan 0.000 0.555 372 I N 2.696 123.281 120.570 0.026 0.000 2.322 372 I HA 0.051 4.220 4.170 -0.002 0.000 0.292 372 I C 0.259 176.396 176.117 0.034 0.000 1.060 372 I CA 0.239 61.609 61.300 0.118 0.000 1.309 372 I CB 0.912 38.978 38.000 0.110 0.000 1.415 372 I HN 0.268 nan 8.210 nan 0.000 0.492 373 E N 4.951 125.183 120.200 0.053 0.000 2.444 373 E HA 0.223 4.571 4.350 -0.002 0.000 0.191 373 E C 0.442 177.036 176.600 -0.009 0.000 1.041 373 E CA -0.286 56.125 56.400 0.018 0.000 0.883 373 E CB 0.526 30.244 29.700 0.030 0.000 1.024 373 E HN 0.693 nan 8.360 nan 0.000 0.470 374 A N 1.774 124.572 122.820 -0.037 0.000 2.316 374 A HA 0.205 4.524 4.320 -0.002 0.000 0.284 374 A C 0.156 177.671 177.584 -0.115 0.000 1.115 374 A CA -0.601 51.388 52.037 -0.081 0.000 0.812 374 A CB 0.340 19.267 19.000 -0.123 0.000 1.064 374 A HN 0.062 nan 8.150 nan 0.000 0.489 375 N N 2.169 120.822 118.700 -0.079 0.000 2.819 375 N HA 0.171 4.910 4.740 -0.002 0.000 0.284 375 N C -0.585 174.876 175.510 -0.081 0.000 1.196 375 N CA 0.078 53.097 53.050 -0.052 0.000 1.114 375 N CB -0.464 38.013 38.487 -0.017 0.000 1.437 375 N HN 0.288 nan 8.380 nan 0.000 0.518 376 V N 2.687 122.518 119.914 -0.138 0.000 2.555 376 V HA 0.114 4.232 4.120 -0.002 0.000 0.286 376 V C 0.437 176.588 176.094 0.095 0.000 1.044 376 V CA -0.587 61.606 62.300 -0.179 0.000 1.026 376 V CB 1.248 32.825 31.823 -0.410 0.000 0.981 376 V HN 0.190 nan 8.190 nan 0.000 0.480 377 V N 7.145 127.123 119.914 0.106 0.000 2.407 377 V HA 0.576 4.695 4.120 -0.002 0.000 0.278 377 V C -0.378 175.890 176.094 0.290 0.000 1.037 377 V CA -0.252 62.138 62.300 0.151 0.000 0.900 377 V CB 0.452 32.302 31.823 0.046 0.000 0.983 377 V HN 0.921 nan 8.190 nan 0.000 0.459 378 Y N 2.297 122.594 120.300 -0.004 0.000 2.853 378 Y HA 0.773 5.322 4.550 -0.002 0.000 0.326 378 Y C 0.656 176.565 175.900 0.015 0.000 1.384 378 Y CA -0.535 57.578 58.100 0.022 0.000 1.077 378 Y CB 1.100 39.574 38.460 0.024 0.000 1.395 378 Y HN 0.924 nan 8.280 nan 0.000 0.451 379 A N 0.193 123.032 122.820 0.033 0.000 2.079 379 A HA -0.272 4.046 4.320 -0.002 0.000 0.230 379 A C 0.231 177.798 177.584 -0.028 0.000 0.537 379 A CA 2.351 54.346 52.037 -0.070 0.000 1.134 379 A CB -2.030 16.801 19.000 -0.282 0.000 1.423 379 A HN 1.602 nan 8.150 nan 0.000 0.706 380 Q N -1.887 117.890 119.800 -0.037 0.000 2.702 380 Q HA 0.531 4.870 4.340 -0.002 0.000 0.289 380 Q C -0.122 175.885 176.000 0.011 0.000 0.923 380 Q CA -0.410 55.407 55.803 0.025 0.000 0.787 380 Q CB 0.742 29.491 28.738 0.019 0.000 1.476 380 Q HN 1.645 nan 8.270 nan 0.000 0.402 381 G N 1.361 110.214 108.800 0.089 0.000 2.395 381 G HA2 0.506 4.465 3.960 -0.002 0.000 0.283 381 G HA3 0.506 4.465 3.960 -0.002 0.000 0.283 381 G C -0.612 174.120 174.900 -0.280 0.000 1.178 381 G CA -0.742 44.260 45.100 -0.163 0.000 0.837 381 G HN 0.477 nan 8.290 nan 0.000 0.518 382 L N 1.341 122.287 121.223 -0.462 0.000 2.350 382 L HA 0.302 4.641 4.340 -0.002 0.000 0.275 382 L C 0.482 177.133 176.870 -0.365 0.000 1.099 382 L CA -0.378 54.292 54.840 -0.283 0.000 0.808 382 L CB 1.383 43.326 42.059 -0.195 0.000 1.149 382 L HN 0.518 nan 8.230 nan 0.000 0.442 383 E N 3.823 123.998 120.200 -0.041 0.000 2.174 383 E HA 0.389 4.738 4.350 -0.002 0.000 0.282 383 E C -0.829 175.784 176.600 0.021 0.000 0.992 383 E CA -0.426 56.038 56.400 0.107 0.000 0.803 383 E CB 1.897 31.721 29.700 0.206 0.000 1.090 383 E HN 0.300 nan 8.360 nan 0.000 0.396 384 K N 2.343 122.752 120.400 0.015 0.000 2.562 384 K HA 0.145 4.464 4.320 -0.002 0.000 0.267 384 K C -1.210 175.403 176.600 0.022 0.000 0.938 384 K CA -0.662 55.629 56.287 0.006 0.000 0.840 384 K CB 1.510 33.995 32.500 -0.024 0.000 1.390 384 K HN 0.282 nan 8.250 nan 0.000 0.428 385 E N 3.503 123.718 120.200 0.024 0.000 2.217 385 E HA 0.151 4.500 4.350 -0.002 0.000 0.279 385 E C -0.430 176.186 176.600 0.027 0.000 1.068 385 E CA 0.050 56.464 56.400 0.022 0.000 0.882 385 E CB 0.570 30.280 29.700 0.017 0.000 1.039 385 E HN 0.381 nan 8.360 nan 0.000 0.418 386 I N 6.086 126.670 120.570 0.024 0.000 2.412 386 I HA 0.143 4.312 4.170 -0.002 0.000 0.279 386 I C -1.823 174.301 176.117 0.011 0.000 1.063 386 I CA -1.862 59.466 61.300 0.046 0.000 1.193 386 I CB 1.200 39.234 38.000 0.057 0.000 1.370 386 I HN 0.180 nan 8.210 nan 0.000 0.479 387 P HA 0.009 nan 4.420 nan 0.000 0.219 387 P C -0.612 176.473 177.300 -0.359 0.000 1.154 387 P CA 1.066 64.052 63.100 -0.190 0.000 0.826 387 P CB 0.268 31.876 31.700 -0.154 0.000 0.795 388 Y N -1.058 119.299 120.300 0.095 0.000 2.457 388 Y HA 0.670 5.219 4.550 -0.002 0.000 0.343 388 Y C -0.276 175.705 175.900 0.134 0.000 0.994 388 Y CA -1.174 56.993 58.100 0.111 0.000 1.031 388 Y CB 2.032 40.539 38.460 0.079 0.000 1.246 388 Y HN -0.187 nan 8.280 nan 0.000 0.449 389 A N 3.523 126.545 122.820 0.338 0.000 2.572 389 A HA 0.893 5.212 4.320 -0.002 0.000 0.295 389 A C -1.384 176.351 177.584 0.252 0.000 1.072 389 A CA -0.744 51.453 52.037 0.265 0.000 0.691 389 A CB 1.335 20.522 19.000 0.311 0.000 1.291 389 A HN 0.760 nan 8.150 nan 0.000 0.404 390 I N -1.553 119.086 120.570 0.116 0.000 2.846 390 I HA 0.890 5.058 4.170 -0.002 0.000 0.307 390 I C -0.329 175.808 176.117 0.034 0.000 1.053 390 I CA -0.738 60.619 61.300 0.096 0.000 1.050 390 I CB 2.328 40.347 38.000 0.031 0.000 1.239 390 I HN 0.489 nan 8.210 nan 0.000 0.439 391 S N 2.817 118.562 115.700 0.076 0.000 2.672 391 S HA 0.542 5.011 4.470 -0.002 0.000 0.291 391 S C -1.106 173.474 174.600 -0.033 0.000 1.145 391 S CA -0.740 57.474 58.200 0.023 0.000 1.013 391 S CB 0.804 64.079 63.200 0.125 0.000 1.017 391 S HN 0.754 nan 8.310 nan 0.000 0.487 392 N N 2.070 120.694 118.700 -0.127 0.000 2.443 392 N HA 0.669 5.407 4.740 -0.002 0.000 0.293 392 N C -0.847 174.343 175.510 -0.533 0.000 1.159 392 N CA -0.505 52.361 53.050 -0.307 0.000 0.904 392 N CB 1.751 40.048 38.487 -0.317 0.000 1.214 392 N HN 0.727 nan 8.380 nan 0.000 0.513 393 T N -2.285 111.781 114.554 -0.812 0.000 3.041 393 T HA 0.629 4.978 4.350 -0.002 0.000 0.321 393 T C -1.346 172.855 174.700 -0.832 0.000 1.184 393 T CA -0.728 60.958 62.100 -0.690 0.000 1.050 393 T CB -0.041 68.682 68.868 -0.241 0.000 1.159 393 T HN 0.317 nan 8.240 nan 0.000 0.469 394 F N 1.462 121.397 119.950 -0.026 0.000 2.646 394 F HA 0.615 5.141 4.527 -0.002 0.000 0.364 394 F C 0.980 176.740 175.800 -0.065 0.000 1.137 394 F CA -0.979 57.005 58.000 -0.027 0.000 1.085 394 F CB 1.672 40.633 39.000 -0.064 0.000 1.331 394 F HN 1.019 nan 8.300 nan 0.000 0.472 395 G N 1.249 110.150 108.800 0.168 0.000 2.537 395 G HA2 0.446 4.405 3.960 -0.002 0.000 0.273 395 G HA3 0.446 4.405 3.960 -0.002 0.000 0.273 395 G C -0.703 174.268 174.900 0.118 0.000 1.189 395 G CA -0.498 44.689 45.100 0.145 0.000 0.881 395 G HN 0.340 nan 8.290 nan 0.000 0.535 396 F N 0.229 120.322 119.950 0.238 0.000 2.538 396 F HA 0.407 4.933 4.527 -0.002 0.000 0.371 396 F C 1.486 177.370 175.800 0.139 0.000 1.087 396 F CA 1.296 59.413 58.000 0.194 0.000 1.250 396 F CB 1.127 40.249 39.000 0.203 0.000 1.110 396 F HN 0.776 nan 8.300 nan 0.000 0.570 397 G N 0.683 109.594 108.800 0.185 0.000 2.229 397 G HA2 0.139 4.098 3.960 -0.002 0.000 0.189 397 G HA3 0.139 4.098 3.960 -0.002 0.000 0.189 397 G C 0.826 175.587 174.900 -0.232 0.000 1.000 397 G CA -0.224 44.848 45.100 -0.047 0.000 0.663 397 G HN 1.737 nan 8.290 nan 0.000 0.493 398 G N -0.796 107.940 108.800 -0.107 0.000 2.131 398 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.223 398 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.223 398 G C -0.005 174.867 174.900 -0.048 0.000 0.990 398 G CA 0.667 45.735 45.100 -0.053 0.000 0.671 398 G HN 1.293 nan 8.290 nan 0.000 0.521 399 H N 1.124 120.279 119.070 0.143 0.000 2.767 399 H HA 0.485 5.039 4.556 -0.002 0.000 0.316 399 H C 0.277 175.722 175.328 0.195 0.000 1.059 399 H CA 0.025 56.159 56.048 0.143 0.000 1.461 399 H CB 0.563 30.406 29.762 0.134 0.000 1.475 399 H HN 0.214 nan 8.280 nan 0.000 0.531 400 N N 1.754 120.643 118.700 0.315 0.000 2.296 400 N HA 0.576 5.314 4.740 -0.002 0.000 0.294 400 N C -1.279 174.360 175.510 0.215 0.000 1.033 400 N CA -0.599 52.664 53.050 0.355 0.000 0.839 400 N CB 2.533 41.200 38.487 0.300 0.000 1.395 400 N HN 0.630 nan 8.380 nan 0.000 0.479 401 A N 1.353 124.267 122.820 0.157 0.000 2.427 401 A HA 0.662 4.981 4.320 -0.002 0.000 0.298 401 A C -1.199 176.429 177.584 0.073 0.000 1.036 401 A CA -0.542 51.566 52.037 0.118 0.000 0.701 401 A CB 1.319 20.422 19.000 0.172 0.000 1.250 401 A HN 0.324 nan 8.150 nan 0.000 0.412 402 V N 3.285 123.256 119.914 0.095 0.000 2.525 402 V HA 0.440 4.559 4.120 -0.002 0.000 0.299 402 V C -0.544 175.593 176.094 0.072 0.000 1.034 402 V CA -0.300 62.037 62.300 0.062 0.000 0.863 402 V CB 1.582 33.437 31.823 0.054 0.000 0.999 402 V HN 0.808 nan 8.190 nan 0.000 0.423 403 L N 4.026 125.253 121.223 0.006 0.000 2.317 403 L HA 0.854 5.193 4.340 -0.002 0.000 0.281 403 L C 0.293 177.000 176.870 -0.271 0.000 1.024 403 L CA -0.488 54.244 54.840 -0.180 0.000 0.810 403 L CB 1.861 43.777 42.059 -0.240 0.000 1.240 403 L HN 0.755 nan 8.230 nan 0.000 0.427 404 A N 3.813 126.369 122.820 -0.440 0.000 2.318 404 A HA 0.807 5.126 4.320 -0.002 0.000 0.324 404 A C -1.165 176.132 177.584 -0.478 0.000 1.170 404 A CA -0.303 51.569 52.037 -0.275 0.000 0.810 404 A CB 0.516 19.432 19.000 -0.140 0.000 1.198 404 A HN 0.509 nan 8.150 nan 0.000 0.484 405 F N 0.975 120.961 119.950 0.060 0.000 2.546 405 F HA 0.591 5.117 4.527 -0.002 0.000 0.320 405 F C 0.411 176.308 175.800 0.162 0.000 1.076 405 F CA -0.537 57.507 58.000 0.073 0.000 0.928 405 F CB 2.380 41.402 39.000 0.037 0.000 1.189 405 F HN 0.512 nan 8.300 nan 0.000 0.465 406 K N 2.824 123.405 120.400 0.303 0.000 2.413 406 K HA 0.391 4.710 4.320 -0.002 0.000 0.257 406 K C -0.438 176.192 176.600 0.050 0.000 0.946 406 K CA -0.843 55.480 56.287 0.059 0.000 0.823 406 K CB 1.389 33.978 32.500 0.149 0.000 1.109 406 K HN 0.779 nan 8.250 nan 0.000 0.427 407 R N 4.046 124.492 120.500 -0.091 0.000 2.585 407 R HA -0.055 4.283 4.340 -0.002 0.000 0.275 407 R C -0.566 175.775 176.300 0.069 0.000 1.018 407 R CA -0.171 55.927 56.100 -0.003 0.000 1.072 407 R CB 0.499 30.754 30.300 -0.075 0.000 0.953 407 R HN 0.659 nan 8.270 nan 0.000 0.419 408 W N 5.998 127.269 121.300 -0.048 0.000 2.266 408 W HA 0.033 4.692 4.660 -0.002 0.000 0.317 408 W C -0.227 176.270 176.519 -0.036 0.000 1.310 408 W CA -0.585 56.741 57.345 -0.031 0.000 1.207 408 W CB 0.546 29.999 29.460 -0.012 0.000 1.199 408 W HN 0.780 nan 8.180 nan 0.000 0.544 409 E N 0.000 119.528 120.200 -1.120 0.000 2.725 409 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 409 E CA 0.000 55.879 56.400 -0.868 0.000 0.976 409 E CB 0.000 29.215 29.700 -0.809 0.000 0.812 409 E HN 0.000 nan 8.360 nan 0.000 0.440