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 3cjp_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIIDGHTHVI LPVEKHIKIM DEAGVDKTIL FSTSIHPETA VNLRDVKKEM DATA SEQUENCE KKLNDVVNGK TNSMIDVRRN SIKELTNVIQ AYPSRYVGFG NVPVGLSEND DATA SEQUENCE TNSYIEENIV NNKLVGIGEL TPASGQIKSL KPIFKYSMDS GSLPIWIHAF DATA SEQUENCE NPLVLQDIKE IAELCKAFPK VPVILGHMGG SNWMTAVELA KEIQNLYLDT DATA SEQUENCE SAYFSTFVLK IVINELPLKC IFGTDMPFGD LQLSIEAIKK MSNDSYVANA DATA SEQUENCE VLGDNISRLL NI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.873 176.870 0.005 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.068 42.059 0.016 0.000 0.961 4 I N 4.180 124.753 120.570 0.005 0.000 2.371 4 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 4 I C -0.393 175.770 176.117 0.077 0.000 1.028 4 I CA -0.215 61.098 61.300 0.022 0.000 1.345 4 I CB 0.774 38.767 38.000 -0.010 0.000 1.407 4 I HN 0.418 nan 8.210 nan 0.000 0.501 5 I N 5.338 125.991 120.570 0.138 0.000 2.436 5 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 5 I C -0.376 175.903 176.117 0.269 0.000 1.010 5 I CA -0.708 60.690 61.300 0.163 0.000 1.098 5 I CB 2.028 40.103 38.000 0.125 0.000 1.266 5 I HN 0.462 nan 8.210 nan 0.000 0.434 6 D N 4.976 125.514 120.400 0.230 0.000 2.338 6 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 6 D C 1.138 177.475 176.300 0.062 0.000 1.237 6 D CA 0.064 54.151 54.000 0.144 0.000 0.883 6 D CB 1.638 42.516 40.800 0.129 0.000 1.087 6 D HN 0.729 nan 8.370 nan 0.000 0.485 7 G N 2.658 111.465 108.800 0.011 0.000 2.650 7 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 7 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 7 G C 0.372 175.327 174.900 0.092 0.000 1.136 7 G CA 0.317 45.464 45.100 0.078 0.000 0.789 7 G HN 0.654 nan 8.290 nan 0.000 0.536 8 H N -0.934 118.024 119.070 -0.187 0.000 3.278 8 H HA 0.486 5.042 4.556 -0.000 0.000 0.326 8 H C -1.518 173.560 175.328 -0.418 0.000 1.113 8 H CA -0.367 55.384 56.048 -0.495 0.000 1.553 8 H CB 0.923 30.288 29.762 -0.662 0.000 1.997 8 H HN -0.059 nan 8.280 nan 0.000 0.456 9 T N 4.767 118.920 114.554 -0.669 0.000 2.933 9 T HA 0.254 4.604 4.350 -0.000 0.000 0.305 9 T C -0.898 173.430 174.700 -0.619 0.000 1.092 9 T CA -0.781 60.977 62.100 -0.569 0.000 1.008 9 T CB 0.980 69.705 68.868 -0.239 0.000 1.102 9 T HN 0.543 nan 8.240 nan 0.000 0.469 10 H N 0.996 119.814 119.070 -0.420 0.000 2.551 10 H HA 0.289 4.844 4.556 -0.000 0.000 0.358 10 H C 0.252 175.414 175.328 -0.277 0.000 1.151 10 H CA -0.342 55.535 56.048 -0.285 0.000 1.374 10 H CB 0.973 30.584 29.762 -0.252 0.000 1.473 10 H HN 0.274 nan 8.280 nan 0.000 0.574 11 V N 4.359 124.223 119.914 -0.083 0.000 2.583 11 V HA -0.152 3.968 4.120 -0.000 0.000 0.302 11 V C 0.735 176.812 176.094 -0.028 0.000 1.033 11 V CA 0.678 62.922 62.300 -0.094 0.000 1.194 11 V CB -0.549 31.287 31.823 0.023 0.000 0.879 11 V HN 0.407 nan 8.190 nan 0.000 0.482 12 I N 6.796 127.276 120.570 -0.150 0.000 2.359 12 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 12 I C 0.046 176.146 176.117 -0.028 0.000 0.987 12 I CA -0.329 60.909 61.300 -0.104 0.000 1.225 12 I CB 1.381 39.229 38.000 -0.253 0.000 1.366 12 I HN 0.427 nan 8.210 nan 0.000 0.466 13 L N 7.483 128.685 121.223 -0.034 0.000 2.346 13 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 13 L C -2.275 174.571 176.870 -0.041 0.000 1.007 13 L CA -1.818 52.977 54.840 -0.075 0.000 0.818 13 L CB 1.906 43.833 42.059 -0.221 0.000 1.284 13 L HN 0.325 nan 8.230 nan 0.000 0.424 14 P HA 0.103 nan 4.420 nan 0.000 0.275 14 P C 0.776 178.101 177.300 0.042 0.000 1.228 14 P CA -0.482 62.619 63.100 0.003 0.000 0.786 14 P CB 1.105 32.811 31.700 0.010 0.000 0.927 15 V N 1.826 121.785 119.914 0.075 0.000 2.343 15 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 15 V C 2.004 178.131 176.094 0.054 0.000 1.051 15 V CA 1.943 64.320 62.300 0.128 0.000 1.036 15 V CB -1.189 30.770 31.823 0.227 0.000 0.654 15 V HN 0.534 nan 8.190 nan 0.000 0.451 16 E N 0.212 120.440 120.200 0.047 0.000 2.118 16 E HA -0.251 4.098 4.350 -0.000 0.000 0.195 16 E C 2.133 178.716 176.600 -0.029 0.000 0.992 16 E CA 1.338 57.730 56.400 -0.013 0.000 0.804 16 E CB -0.347 29.384 29.700 0.051 0.000 0.741 16 E HN 0.546 nan 8.360 nan 0.000 0.458 17 K N -0.227 120.181 120.400 0.014 0.000 2.063 17 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 17 K C 2.236 178.861 176.600 0.041 0.000 1.048 17 K CA 1.643 57.942 56.287 0.021 0.000 0.928 17 K CB -0.155 32.364 32.500 0.031 0.000 0.713 17 K HN 0.332 nan 8.250 nan 0.000 0.442 18 H N -0.262 118.786 119.070 -0.038 0.000 2.363 18 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 18 H C 1.893 177.179 175.328 -0.070 0.000 1.074 18 H CA 1.208 57.243 56.048 -0.021 0.000 1.354 18 H CB 0.308 30.095 29.762 0.041 0.000 1.397 18 H HN 0.133 nan 8.280 nan 0.000 0.516 19 I N 1.341 121.745 120.570 -0.276 0.000 2.226 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 19 I C 2.519 178.468 176.117 -0.281 0.000 1.100 19 I CA 1.138 62.174 61.300 -0.440 0.000 1.374 19 I CB -0.863 36.748 38.000 -0.648 0.000 1.057 19 I HN 0.175 nan 8.210 nan 0.000 0.413 20 K N 1.420 121.716 120.400 -0.174 0.000 2.032 20 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 20 K C 2.032 178.575 176.600 -0.095 0.000 1.048 20 K CA 1.395 57.619 56.287 -0.105 0.000 0.927 20 K CB -0.351 32.114 32.500 -0.058 0.000 0.712 20 K HN 0.197 nan 8.250 nan 0.000 0.441 21 I N 0.173 120.691 120.570 -0.087 0.000 2.264 21 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 21 I C 2.265 178.328 176.117 -0.089 0.000 1.111 21 I CA 1.359 62.627 61.300 -0.054 0.000 1.382 21 I CB -0.152 37.857 38.000 0.015 0.000 1.060 21 I HN 0.262 nan 8.210 nan 0.000 0.418 22 M N -0.196 119.288 119.600 -0.194 0.000 2.099 22 M HA -0.215 4.264 4.480 -0.000 0.000 0.262 22 M C 1.895 178.123 176.300 -0.120 0.000 1.067 22 M CA 1.684 56.873 55.300 -0.184 0.000 1.124 22 M CB -0.551 31.863 32.600 -0.310 0.000 1.353 22 M HN 0.144 nan 8.290 nan 0.000 0.410 23 D N 0.654 120.974 120.400 -0.132 0.000 2.103 23 D HA -0.178 4.461 4.640 -0.000 0.000 0.190 23 D C 1.826 178.090 176.300 -0.059 0.000 0.997 23 D CA 1.482 55.427 54.000 -0.091 0.000 0.833 23 D CB -0.399 40.347 40.800 -0.090 0.000 0.961 23 D HN 0.433 nan 8.370 nan 0.000 0.447 24 E N -0.026 120.143 120.200 -0.051 0.000 2.204 24 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 24 E C 1.581 178.168 176.600 -0.023 0.000 0.990 24 E CA 0.898 57.279 56.400 -0.031 0.000 0.821 24 E CB 0.009 29.695 29.700 -0.023 0.000 0.750 24 E HN 0.200 nan 8.360 nan 0.000 0.477 25 A N 0.116 122.922 122.820 -0.023 0.000 2.308 25 A HA 0.332 4.652 4.320 -0.000 0.000 0.217 25 A C 1.505 179.077 177.584 -0.019 0.000 1.216 25 A CA 0.546 52.577 52.037 -0.010 0.000 0.864 25 A CB 0.022 19.031 19.000 0.015 0.000 0.902 25 A HN 0.256 nan 8.150 nan 0.000 0.499 26 G N -0.622 108.161 108.800 -0.029 0.000 2.246 26 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.273 26 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.273 26 G C -0.033 174.850 174.900 -0.027 0.000 1.055 26 G CA 0.284 45.365 45.100 -0.031 0.000 0.851 26 G HN 0.792 nan 8.290 nan 0.000 0.500 27 V N 0.440 120.338 119.914 -0.027 0.000 2.427 27 V HA 0.315 4.434 4.120 -0.000 0.000 0.286 27 V C 1.047 177.121 176.094 -0.033 0.000 1.034 27 V CA -0.179 62.116 62.300 -0.008 0.000 0.893 27 V CB 1.644 33.482 31.823 0.023 0.000 0.982 27 V HN 0.339 nan 8.190 nan 0.000 0.452 28 D N 2.921 123.313 120.400 -0.013 0.000 2.162 28 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 28 D C 0.473 176.752 176.300 -0.035 0.000 0.964 28 D CA 1.040 55.025 54.000 -0.025 0.000 0.847 28 D CB 0.681 41.477 40.800 -0.006 0.000 0.988 28 D HN 0.472 nan 8.370 nan 0.000 0.480 29 K N -0.368 120.034 120.400 0.003 0.000 2.536 29 K HA 0.441 4.761 4.320 -0.000 0.000 0.269 29 K C -1.178 175.477 176.600 0.092 0.000 0.965 29 K CA -0.522 55.780 56.287 0.025 0.000 0.860 29 K CB 2.740 35.273 32.500 0.055 0.000 1.423 29 K HN -0.227 nan 8.250 nan 0.000 0.438 30 T N 1.590 116.249 114.554 0.175 0.000 2.886 30 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 30 T C -0.443 174.395 174.700 0.231 0.000 1.012 30 T CA -0.751 61.493 62.100 0.239 0.000 0.982 30 T CB 0.761 69.864 68.868 0.392 0.000 1.018 30 T HN 0.294 nan 8.240 nan 0.000 0.451 31 I N 3.830 124.484 120.570 0.140 0.000 2.363 31 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 31 I C -0.173 175.966 176.117 0.037 0.000 1.075 31 I CA -0.465 60.877 61.300 0.070 0.000 1.333 31 I CB -0.060 37.954 38.000 0.025 0.000 1.415 31 I HN 0.391 nan 8.210 nan 0.000 0.502 32 L N 7.675 128.855 121.223 -0.072 0.000 2.322 32 L HA 0.572 4.911 4.340 -0.000 0.000 0.279 32 L C -0.833 175.891 176.870 -0.244 0.000 1.036 32 L CA -0.045 54.712 54.840 -0.139 0.000 0.807 32 L CB 1.285 43.160 42.059 -0.308 0.000 1.226 32 L HN 0.208 nan 8.230 nan 0.000 0.433 33 F N 1.490 121.217 119.950 -0.372 0.000 2.532 33 F HA 0.518 5.045 4.527 -0.000 0.000 0.321 33 F C 0.500 176.209 175.800 -0.152 0.000 1.089 33 F CA -0.583 57.233 58.000 -0.307 0.000 0.926 33 F CB 1.987 40.615 39.000 -0.619 0.000 1.168 33 F HN 0.538 nan 8.300 nan 0.000 0.459 34 S N 0.636 116.393 115.700 0.095 0.000 2.584 34 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 34 S C -0.204 174.492 174.600 0.159 0.000 1.346 34 S CA -0.367 57.887 58.200 0.091 0.000 1.018 34 S CB 1.441 64.684 63.200 0.073 0.000 0.899 34 S HN 0.774 nan 8.310 nan 0.000 0.542 35 T N 0.014 114.603 114.554 0.058 0.000 2.956 35 T HA 0.458 4.808 4.350 -0.000 0.000 0.312 35 T C 0.466 175.112 174.700 -0.089 0.000 1.151 35 T CA -0.649 61.423 62.100 -0.046 0.000 1.024 35 T CB 1.473 70.218 68.868 -0.206 0.000 1.140 35 T HN 0.573 nan 8.240 nan 0.000 0.473 36 S N 2.880 118.534 115.700 -0.076 0.000 2.501 36 S HA 0.270 4.740 4.470 -0.000 0.000 0.220 36 S C 0.812 175.375 174.600 -0.060 0.000 0.997 36 S CA -0.185 57.995 58.200 -0.032 0.000 0.919 36 S CB -0.174 63.018 63.200 -0.013 0.000 0.778 36 S HN 0.732 nan 8.310 nan 0.000 0.523 37 I N -0.211 120.254 120.570 -0.174 0.000 2.608 37 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 37 I C -1.455 174.452 176.117 -0.350 0.000 1.049 37 I CA -0.563 60.648 61.300 -0.149 0.000 1.063 37 I CB 1.609 39.567 38.000 -0.069 0.000 1.248 37 I HN -0.035 nan 8.210 nan 0.000 0.424 38 H N 7.563 126.607 119.070 -0.043 0.000 2.340 38 H HA 0.311 4.867 4.556 -0.000 0.000 0.233 38 H C -2.031 173.253 175.328 -0.073 0.000 1.435 38 H CA -1.317 54.688 56.048 -0.072 0.000 1.389 38 H CB 1.000 30.726 29.762 -0.061 0.000 1.491 38 H HN 0.537 nan 8.280 nan 0.000 0.518 39 P HA -0.141 nan 4.420 nan 0.000 0.226 39 P C 1.382 178.659 177.300 -0.038 0.000 1.153 39 P CA 0.834 63.919 63.100 -0.025 0.000 0.777 39 P CB 0.435 32.122 31.700 -0.021 0.000 0.794 40 E N 0.886 121.050 120.200 -0.060 0.000 2.347 40 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 40 E C 1.111 177.698 176.600 -0.021 0.000 1.008 40 E CA 1.566 57.933 56.400 -0.056 0.000 0.852 40 E CB -1.194 28.456 29.700 -0.083 0.000 0.783 40 E HN 0.301 nan 8.360 nan 0.000 0.505 41 T N -2.208 112.347 114.554 0.002 0.000 3.069 41 T HA 0.500 4.850 4.350 -0.000 0.000 0.252 41 T C 0.857 175.555 174.700 -0.003 0.000 1.053 41 T CA 0.074 62.169 62.100 -0.007 0.000 0.964 41 T CB 0.241 69.097 68.868 -0.020 0.000 1.005 41 T HN 0.284 nan 8.240 nan 0.000 0.532 42 A N 2.621 125.443 122.820 0.003 0.000 2.444 42 A HA 0.581 4.901 4.320 -0.000 0.000 0.273 42 A C 0.592 178.175 177.584 -0.002 0.000 1.136 42 A CA -0.625 51.414 52.037 0.002 0.000 0.799 42 A CB -0.360 18.643 19.000 0.006 0.000 1.081 42 A HN 0.815 nan 8.150 nan 0.000 0.509 43 V N 2.029 121.942 119.914 -0.002 0.000 2.743 43 V HA 0.715 4.835 4.120 -0.000 0.000 0.301 43 V C -0.070 176.024 176.094 -0.001 0.000 1.057 43 V CA -0.377 61.921 62.300 -0.003 0.000 1.006 43 V CB 0.693 32.514 31.823 -0.003 0.000 1.024 43 V HN 2.004 nan 8.190 nan 0.000 0.473 44 N N 2.134 120.834 118.700 -0.000 0.000 4.433 44 N HA -0.182 4.557 4.740 -0.000 0.000 0.336 44 N C -0.150 175.360 175.510 0.001 0.000 1.936 44 N CA 0.735 53.786 53.050 0.001 0.000 2.986 44 N CB -0.682 37.805 38.487 0.001 0.000 0.351 44 N HN 0.578 nan 8.380 nan 0.000 0.817 45 L N 0.611 121.835 121.223 0.002 0.000 2.109 45 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 45 L C 2.708 179.580 176.870 0.003 0.000 1.086 45 L CA 2.338 57.180 54.840 0.003 0.000 0.760 45 L CB -1.630 40.430 42.059 0.003 0.000 0.910 45 L HN 0.896 nan 8.230 nan 0.000 0.437 46 R N 0.562 121.064 120.500 0.002 0.000 2.081 46 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 46 R C 1.823 178.125 176.300 0.003 0.000 1.131 46 R CA 1.769 57.870 56.100 0.002 0.000 0.960 46 R CB -0.111 30.190 30.300 0.002 0.000 0.856 46 R HN 0.308 nan 8.270 nan 0.000 0.436 47 D N -0.024 120.378 120.400 0.004 0.000 2.117 47 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 47 D C 2.033 178.337 176.300 0.007 0.000 0.982 47 D CA 1.382 55.385 54.000 0.005 0.000 0.828 47 D CB -0.160 40.643 40.800 0.005 0.000 0.967 47 D HN 0.134 nan 8.370 nan 0.000 0.464 48 V N 1.604 121.522 119.914 0.007 0.000 2.252 48 V HA -0.279 3.840 4.120 -0.000 0.000 0.249 48 V C 2.473 178.574 176.094 0.012 0.000 1.056 48 V CA 1.710 64.016 62.300 0.010 0.000 1.022 48 V CB -0.371 31.457 31.823 0.008 0.000 0.641 48 V HN 0.172 nan 8.190 nan 0.000 0.445 49 K N -0.420 119.985 120.400 0.008 0.000 2.063 49 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 49 K C 2.329 178.931 176.600 0.004 0.000 1.048 49 K CA 1.646 57.937 56.287 0.006 0.000 0.928 49 K CB -0.228 32.274 32.500 0.003 0.000 0.713 49 K HN 0.347 nan 8.250 nan 0.000 0.442 50 K N 0.856 121.258 120.400 0.004 0.000 2.063 50 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 50 K C 1.912 178.513 176.600 0.002 0.000 1.048 50 K CA 1.422 57.711 56.287 0.002 0.000 0.928 50 K CB 0.189 32.691 32.500 0.003 0.000 0.713 50 K HN 0.124 nan 8.250 nan 0.000 0.442 51 E N 0.212 120.417 120.200 0.007 0.000 2.047 51 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 51 E C 2.037 178.642 176.600 0.009 0.000 0.987 51 E CA 0.928 57.333 56.400 0.009 0.000 0.799 51 E CB -0.167 29.542 29.700 0.016 0.000 0.752 51 E HN 0.326 nan 8.360 nan 0.000 0.449 52 M N 1.129 120.740 119.600 0.018 0.000 2.149 52 M HA -0.162 4.317 4.480 -0.000 0.000 0.261 52 M C 2.238 178.526 176.300 -0.020 0.000 1.064 52 M CA 1.359 56.667 55.300 0.014 0.000 1.102 52 M CB -0.928 31.685 32.600 0.023 0.000 1.369 52 M HN -0.008 nan 8.290 nan 0.000 0.408 53 K N 0.894 121.285 120.400 -0.015 0.000 2.001 53 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 53 K C 1.841 178.424 176.600 -0.028 0.000 1.048 53 K CA 1.637 57.911 56.287 -0.022 0.000 0.932 53 K CB -0.256 32.236 32.500 -0.014 0.000 0.715 53 K HN 0.198 nan 8.250 nan 0.000 0.437 54 K N 0.228 120.615 120.400 -0.022 0.000 2.044 54 K HA -0.185 4.134 4.320 -0.000 0.000 0.210 54 K C 2.098 178.673 176.600 -0.043 0.000 1.049 54 K CA 1.721 57.992 56.287 -0.026 0.000 0.927 54 K CB -0.466 32.023 32.500 -0.017 0.000 0.713 54 K HN 0.208 nan 8.250 nan 0.000 0.443 55 L N 1.662 122.854 121.223 -0.051 0.000 2.012 55 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 55 L C 1.485 178.284 176.870 -0.118 0.000 1.073 55 L CA 1.865 56.653 54.840 -0.088 0.000 0.748 55 L CB -0.639 41.368 42.059 -0.087 0.000 0.891 55 L HN 0.202 nan 8.230 nan 0.000 0.431 56 N N -0.248 118.391 118.700 -0.102 0.000 2.137 56 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 56 N C 1.004 176.466 175.510 -0.080 0.000 1.017 56 N CA 1.332 54.322 53.050 -0.100 0.000 0.859 56 N CB -0.284 38.162 38.487 -0.069 0.000 1.002 56 N HN 0.680 nan 8.380 nan 0.000 0.428 57 D N 0.104 120.467 120.400 -0.061 0.000 2.348 57 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 57 D C 1.751 178.019 176.300 -0.053 0.000 0.998 57 D CA 0.181 54.153 54.000 -0.048 0.000 0.873 57 D CB -0.339 40.442 40.800 -0.031 0.000 0.925 57 D HN 0.011 nan 8.370 nan 0.000 0.524 58 V N 0.540 120.413 119.914 -0.069 0.000 2.244 58 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 58 V C 2.625 178.661 176.094 -0.097 0.000 1.042 58 V CA 1.231 63.489 62.300 -0.070 0.000 1.006 58 V CB -0.455 31.322 31.823 -0.077 0.000 0.641 58 V HN 0.147 nan 8.190 nan 0.000 0.446 59 V N 0.599 120.414 119.914 -0.164 0.000 2.594 59 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 59 V C 2.068 178.063 176.094 -0.166 0.000 1.069 59 V CA 1.924 64.055 62.300 -0.281 0.000 1.082 59 V CB -0.811 30.749 31.823 -0.439 0.000 0.680 59 V HN 0.606 nan 8.190 nan 0.000 0.469 60 N N -0.399 118.248 118.700 -0.087 0.000 2.463 60 N HA 0.007 4.747 4.740 -0.000 0.000 0.181 60 N C 1.413 176.917 175.510 -0.011 0.000 1.078 60 N CA 0.876 53.908 53.050 -0.029 0.000 0.902 60 N CB 0.612 39.085 38.487 -0.022 0.000 0.970 60 N HN 0.596 nan 8.380 nan 0.000 0.451 61 G N 1.270 110.058 108.800 -0.020 0.000 2.148 61 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.203 61 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.203 61 G C 0.806 175.702 174.900 -0.006 0.000 0.993 61 G CA 0.001 45.100 45.100 -0.003 0.000 0.661 61 G HN 0.279 nan 8.290 nan 0.000 0.518 62 K N -0.419 119.973 120.400 -0.013 0.000 2.314 62 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 62 K C 2.047 178.640 176.600 -0.011 0.000 1.045 62 K CA 1.225 57.505 56.287 -0.011 0.000 0.988 62 K CB 0.115 32.607 32.500 -0.013 0.000 0.783 62 K HN 0.236 nan 8.250 nan 0.000 0.484 63 T N 1.273 115.818 114.554 -0.015 0.000 3.129 63 T HA 0.046 4.395 4.350 -0.000 0.000 0.251 63 T C 0.918 175.610 174.700 -0.014 0.000 1.117 63 T CA 0.152 62.243 62.100 -0.014 0.000 1.034 63 T CB -0.088 68.769 68.868 -0.018 0.000 0.968 63 T HN 0.114 nan 8.240 nan 0.000 0.526 64 N N 1.690 120.382 118.700 -0.014 0.000 2.651 64 N HA -0.006 4.734 4.740 -0.000 0.000 0.193 64 N C 0.129 175.621 175.510 -0.031 0.000 1.149 64 N CA 0.487 53.525 53.050 -0.019 0.000 0.933 64 N CB 0.065 38.546 38.487 -0.009 0.000 0.974 64 N HN 0.140 nan 8.380 nan 0.000 0.448 65 S N 0.136 115.823 115.700 -0.022 0.000 2.359 65 S HA 0.354 4.824 4.470 -0.000 0.000 0.148 65 S C -0.044 174.551 174.600 -0.009 0.000 1.610 65 S CA -0.392 57.794 58.200 -0.022 0.000 1.274 65 S CB 0.312 63.503 63.200 -0.015 0.000 1.380 65 S HN 0.099 nan 8.310 nan 0.000 0.380 66 M N 2.198 121.794 119.600 -0.007 0.000 2.944 66 M HA 0.345 4.825 4.480 -0.000 0.000 0.235 66 M C 0.609 176.923 176.300 0.023 0.000 1.188 66 M CA -0.042 55.262 55.300 0.007 0.000 0.688 66 M CB 0.077 32.680 32.600 0.006 0.000 1.406 66 M HN 0.418 nan 8.290 nan 0.000 0.479 67 I N 0.300 120.889 120.570 0.032 0.000 2.145 67 I HA -0.365 3.804 4.170 -0.000 0.000 0.244 67 I C 1.740 177.920 176.117 0.104 0.000 1.075 67 I CA 1.498 62.847 61.300 0.082 0.000 1.332 67 I CB -0.109 37.951 38.000 0.100 0.000 1.033 67 I HN 0.459 nan 8.210 nan 0.000 0.410 68 D N 0.513 120.952 120.400 0.065 0.000 2.137 68 D HA -0.188 4.451 4.640 -0.000 0.000 0.189 68 D C 2.312 178.643 176.300 0.052 0.000 0.998 68 D CA 1.476 55.506 54.000 0.050 0.000 0.839 68 D CB -0.661 40.158 40.800 0.032 0.000 0.962 68 D HN 0.121 nan 8.370 nan 0.000 0.446 69 V N 0.656 120.597 119.914 0.044 0.000 2.380 69 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 69 V C 2.448 178.576 176.094 0.056 0.000 1.063 69 V CA 1.791 64.115 62.300 0.041 0.000 1.055 69 V CB -0.329 31.511 31.823 0.029 0.000 0.657 69 V HN 0.188 nan 8.190 nan 0.000 0.455 70 R N -0.790 119.756 120.500 0.077 0.000 2.119 70 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 70 R C 2.523 178.915 176.300 0.154 0.000 1.088 70 R CA 0.768 56.936 56.100 0.113 0.000 0.984 70 R CB -0.248 30.115 30.300 0.106 0.000 0.884 70 R HN 0.475 nan 8.270 nan 0.000 0.447 71 R N 0.494 121.078 120.500 0.139 0.000 2.081 71 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 71 R C 1.995 178.312 176.300 0.029 0.000 1.131 71 R CA 1.749 57.884 56.100 0.059 0.000 0.960 71 R CB -0.409 29.906 30.300 0.025 0.000 0.856 71 R HN 0.189 nan 8.270 nan 0.000 0.436 72 N N 0.331 119.054 118.700 0.038 0.000 2.120 72 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 72 N C 1.487 177.020 175.510 0.038 0.000 1.024 72 N CA 1.677 54.745 53.050 0.029 0.000 0.852 72 N CB -0.013 38.493 38.487 0.031 0.000 1.003 72 N HN -0.027 nan 8.380 nan 0.000 0.424 73 S N -0.109 115.623 115.700 0.054 0.000 2.382 73 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 73 S C 1.860 176.488 174.600 0.047 0.000 1.027 73 S CA 0.766 59.003 58.200 0.061 0.000 0.991 73 S CB -0.218 63.022 63.200 0.066 0.000 0.823 73 S HN 0.363 nan 8.310 nan 0.000 0.469 74 I N 1.227 121.821 120.570 0.040 0.000 2.286 74 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 74 I C 2.253 178.365 176.117 -0.009 0.000 1.104 74 I CA 1.086 62.394 61.300 0.013 0.000 1.397 74 I CB -0.387 37.612 38.000 -0.000 0.000 1.072 74 I HN 0.269 nan 8.210 nan 0.000 0.417 75 K N 0.834 121.228 120.400 -0.010 0.000 2.032 75 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 75 K C 2.012 178.610 176.600 -0.004 0.000 1.048 75 K CA 1.846 58.125 56.287 -0.013 0.000 0.927 75 K CB -0.261 32.232 32.500 -0.012 0.000 0.712 75 K HN 0.311 nan 8.250 nan 0.000 0.441 76 E N 1.068 121.273 120.200 0.009 0.000 2.070 76 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 76 E C 2.051 178.652 176.600 0.001 0.000 1.004 76 E CA 1.228 57.636 56.400 0.013 0.000 0.805 76 E CB -0.056 29.671 29.700 0.045 0.000 0.744 76 E HN 0.159 nan 8.360 nan 0.000 0.451 77 L N 0.978 122.197 121.223 -0.006 0.000 2.046 77 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 77 L C 2.570 179.418 176.870 -0.035 0.000 1.077 77 L CA 2.674 57.491 54.840 -0.037 0.000 0.747 77 L CB -1.039 40.995 42.059 -0.043 0.000 0.896 77 L HN 0.397 nan 8.230 nan 0.000 0.432 78 T N -3.174 111.365 114.554 -0.024 0.000 2.746 78 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 78 T C 1.879 176.578 174.700 -0.000 0.000 1.039 78 T CA 1.422 63.511 62.100 -0.017 0.000 1.142 78 T CB -0.772 68.081 68.868 -0.025 0.000 0.866 78 T HN 0.415 nan 8.240 nan 0.000 0.444 79 N N 1.114 119.814 118.700 0.000 0.000 2.166 79 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 79 N C 2.002 177.535 175.510 0.038 0.000 1.019 79 N CA 1.293 54.350 53.050 0.012 0.000 0.856 79 N CB -0.375 38.115 38.487 0.005 0.000 0.993 79 N HN 0.321 nan 8.380 nan 0.000 0.426 80 V N 2.006 121.941 119.914 0.036 0.000 2.358 80 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 80 V C 2.331 178.532 176.094 0.178 0.000 1.047 80 V CA 1.070 63.421 62.300 0.085 0.000 1.035 80 V CB -0.345 31.465 31.823 -0.022 0.000 0.658 80 V HN 0.203 nan 8.190 nan 0.000 0.452 81 I N -0.326 120.303 120.570 0.098 0.000 2.208 81 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 81 I C 2.634 178.852 176.117 0.169 0.000 1.097 81 I CA 1.759 63.168 61.300 0.181 0.000 1.363 81 I CB -0.390 37.660 38.000 0.083 0.000 1.051 81 I HN 0.359 nan 8.210 nan 0.000 0.413 82 Q N 0.416 120.268 119.800 0.088 0.000 2.170 82 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 82 Q C 2.304 178.309 176.000 0.007 0.000 0.976 82 Q CA 1.628 57.455 55.803 0.039 0.000 0.858 82 Q CB -0.078 28.667 28.738 0.013 0.000 0.907 82 Q HN 0.598 nan 8.270 nan 0.000 0.433 83 A N -0.694 122.147 122.820 0.034 0.000 1.968 83 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 83 A C 0.196 177.508 177.584 -0.454 0.000 1.169 83 A CA 0.903 52.854 52.037 -0.145 0.000 0.638 83 A CB 0.063 19.059 19.000 -0.007 0.000 0.812 83 A HN 0.431 nan 8.150 nan 0.000 0.446 84 Y N -1.031 119.332 120.300 0.104 0.000 2.477 84 Y HA 0.266 4.815 4.550 -0.000 0.000 0.340 84 Y C -1.899 174.011 175.900 0.017 0.000 0.987 84 Y CA -1.751 56.350 58.100 0.002 0.000 1.127 84 Y CB 1.039 39.408 38.460 -0.151 0.000 1.139 84 Y HN 0.217 nan 8.280 nan 0.000 0.637 85 P HA -0.136 nan 4.420 nan 0.000 0.230 85 P C 1.301 178.643 177.300 0.071 0.000 1.158 85 P CA 1.364 64.523 63.100 0.098 0.000 0.769 85 P CB 0.392 32.120 31.700 0.046 0.000 0.807 86 S N -1.508 114.219 115.700 0.045 0.000 2.558 86 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 86 S C 1.728 176.325 174.600 -0.006 0.000 0.975 86 S CA -0.124 58.088 58.200 0.021 0.000 0.912 86 S CB -0.325 62.882 63.200 0.011 0.000 0.776 86 S HN -0.022 nan 8.310 nan 0.000 0.526 87 R N -0.596 119.874 120.500 -0.050 0.000 2.316 87 R HA 0.387 4.727 4.340 -0.000 0.000 0.201 87 R C -0.903 175.299 176.300 -0.163 0.000 0.888 87 R CA 0.258 56.231 56.100 -0.211 0.000 1.041 87 R CB -0.024 29.985 30.300 -0.484 0.000 1.115 87 R HN 0.434 nan 8.270 nan 0.000 0.559 88 Y N 0.003 120.347 120.300 0.074 0.000 2.442 88 Y HA 0.451 5.001 4.550 -0.000 0.000 0.344 88 Y C 0.005 175.935 175.900 0.051 0.000 0.976 88 Y CA -2.040 56.100 58.100 0.066 0.000 1.040 88 Y CB 2.124 40.635 38.460 0.085 0.000 1.228 88 Y HN -0.252 nan 8.280 nan 0.000 0.451 89 V N -0.163 119.884 119.914 0.221 0.000 2.823 89 V HA 1.109 5.229 4.120 -0.000 0.000 0.312 89 V C -0.315 175.823 176.094 0.072 0.000 1.072 89 V CA -0.780 61.595 62.300 0.124 0.000 0.937 89 V CB 1.802 33.691 31.823 0.111 0.000 1.013 89 V HN 0.918 nan 8.190 nan 0.000 0.430 90 G N 2.047 110.860 108.800 0.022 0.000 2.482 90 G HA2 0.727 4.687 3.960 -0.000 0.000 0.317 90 G HA3 0.727 4.687 3.960 -0.000 0.000 0.317 90 G C -1.762 173.111 174.900 -0.045 0.000 1.241 90 G CA -0.607 44.459 45.100 -0.056 0.000 0.967 90 G HN 0.548 nan 8.290 nan 0.000 0.482 91 F N 0.388 119.987 119.950 -0.585 0.000 2.443 91 F HA 0.683 5.210 4.527 -0.000 0.000 0.335 91 F C 0.800 176.362 175.800 -0.396 0.000 1.104 91 F CA -0.865 56.782 58.000 -0.590 0.000 1.013 91 F CB 2.472 40.780 39.000 -1.154 0.000 1.136 91 F HN 0.578 nan 8.300 nan 0.000 0.470 92 G N 2.176 110.917 108.800 -0.099 0.000 2.416 92 G HA2 0.319 4.279 3.960 -0.000 0.000 0.329 92 G HA3 0.319 4.279 3.960 -0.000 0.000 0.329 92 G C -1.001 173.939 174.900 0.066 0.000 1.173 92 G CA -0.657 44.435 45.100 -0.013 0.000 0.929 92 G HN 0.480 nan 8.290 nan 0.000 0.475 93 N N -0.020 118.750 118.700 0.117 0.000 2.503 93 N HA 0.445 5.185 4.740 -0.000 0.000 0.267 93 N C -0.527 175.026 175.510 0.071 0.000 1.214 93 N CA -0.165 52.956 53.050 0.119 0.000 0.959 93 N CB 1.561 40.123 38.487 0.124 0.000 1.142 93 N HN 0.176 nan 8.380 nan 0.000 0.455 94 V N 3.646 123.523 119.914 -0.062 0.000 2.577 94 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 94 V C -2.260 173.648 176.094 -0.310 0.000 1.042 94 V CA -1.690 60.415 62.300 -0.324 0.000 0.872 94 V CB 1.817 33.535 31.823 -0.175 0.000 0.998 94 V HN 0.683 nan 8.190 nan 0.000 0.423 95 P HA 0.101 nan 4.420 nan 0.000 0.265 95 P C 0.872 178.079 177.300 -0.155 0.000 1.193 95 P CA 0.261 63.203 63.100 -0.264 0.000 0.765 95 P CB 0.934 32.457 31.700 -0.295 0.000 0.823 96 V N 3.394 123.266 119.914 -0.070 0.000 2.323 96 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 96 V C 1.952 178.042 176.094 -0.008 0.000 1.041 96 V CA 2.556 64.846 62.300 -0.017 0.000 1.025 96 V CB -1.114 30.720 31.823 0.018 0.000 0.656 96 V HN 0.804 nan 8.190 nan 0.000 0.451 97 G N -0.354 108.439 108.800 -0.012 0.000 3.591 97 G HA2 0.384 4.343 3.960 -0.000 0.000 0.282 97 G HA3 0.384 4.343 3.960 -0.000 0.000 0.282 97 G C 0.192 175.091 174.900 -0.001 0.000 1.238 97 G CA -0.322 44.780 45.100 0.002 0.000 0.993 97 G HN 0.338 nan 8.290 nan 0.000 0.542 98 L N 0.908 122.123 121.223 -0.013 0.000 2.468 98 L HA 0.398 4.738 4.340 -0.000 0.000 0.254 98 L C 1.299 178.177 176.870 0.013 0.000 1.171 98 L CA -0.819 54.016 54.840 -0.007 0.000 0.809 98 L CB 1.012 43.055 42.059 -0.025 0.000 1.155 98 L HN 0.218 nan 8.230 nan 0.000 0.473 99 S N -0.873 114.839 115.700 0.019 0.000 2.589 99 S HA -0.008 4.462 4.470 -0.000 0.000 0.265 99 S C 0.850 175.474 174.600 0.039 0.000 1.342 99 S CA -0.310 57.908 58.200 0.030 0.000 1.005 99 S CB 0.950 64.168 63.200 0.030 0.000 0.909 99 S HN 0.753 nan 8.310 nan 0.000 0.555 100 E N 0.963 121.193 120.200 0.050 0.000 2.085 100 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 100 E C 1.543 178.184 176.600 0.069 0.000 0.994 100 E CA 1.321 57.760 56.400 0.065 0.000 0.801 100 E CB -0.142 29.601 29.700 0.072 0.000 0.743 100 E HN 0.671 nan 8.360 nan 0.000 0.453 101 N N 0.838 119.573 118.700 0.058 0.000 2.142 101 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 101 N C 1.181 176.723 175.510 0.053 0.000 1.023 101 N CA 1.216 54.300 53.050 0.057 0.000 0.852 101 N CB -0.245 38.270 38.487 0.047 0.000 0.998 101 N HN 0.160 nan 8.380 nan 0.000 0.424 102 D N -0.669 119.758 120.400 0.046 0.000 2.312 102 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 102 D C 1.493 177.826 176.300 0.054 0.000 0.964 102 D CA 0.741 54.770 54.000 0.048 0.000 0.877 102 D CB -0.131 40.692 40.800 0.038 0.000 0.924 102 D HN 0.218 nan 8.370 nan 0.000 0.515 103 T N 0.440 115.018 114.554 0.039 0.000 2.852 103 T HA -0.048 4.302 4.350 -0.000 0.000 0.256 103 T C 1.542 176.239 174.700 -0.006 0.000 1.038 103 T CA 0.588 62.698 62.100 0.016 0.000 1.141 103 T CB -0.048 68.829 68.868 0.015 0.000 0.869 103 T HN 0.063 nan 8.240 nan 0.000 0.439 104 N N 1.371 120.088 118.700 0.029 0.000 2.309 104 N HA 0.011 4.751 4.740 -0.000 0.000 0.182 104 N C 2.011 177.503 175.510 -0.031 0.000 1.018 104 N CA 0.661 53.722 53.050 0.018 0.000 0.876 104 N CB -0.373 38.244 38.487 0.217 0.000 0.972 104 N HN 0.231 nan 8.380 nan 0.000 0.434 105 S N 0.210 115.921 115.700 0.019 0.000 2.345 105 S HA -0.088 4.382 4.470 -0.000 0.000 0.219 105 S C 1.726 176.318 174.600 -0.013 0.000 1.031 105 S CA 0.408 58.615 58.200 0.012 0.000 0.984 105 S CB -0.429 62.791 63.200 0.034 0.000 0.874 105 S HN 0.388 nan 8.310 nan 0.000 0.451 106 Y N 2.284 122.529 120.300 -0.092 0.000 2.128 106 Y HA -0.143 4.406 4.550 -0.000 0.000 0.284 106 Y C 1.955 177.758 175.900 -0.161 0.000 1.154 106 Y CA 1.304 59.343 58.100 -0.102 0.000 1.149 106 Y CB -0.445 37.966 38.460 -0.082 0.000 0.976 106 Y HN 0.180 nan 8.280 nan 0.000 0.505 107 I N -0.297 120.253 120.570 -0.033 0.000 2.226 107 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 107 I C 2.347 178.283 176.117 -0.302 0.000 1.100 107 I CA 1.677 62.823 61.300 -0.256 0.000 1.374 107 I CB -0.385 37.191 38.000 -0.705 0.000 1.057 107 I HN 0.209 nan 8.210 nan 0.000 0.413 108 E N 1.262 121.305 120.200 -0.263 0.000 2.031 108 E HA -0.280 4.069 4.350 -0.000 0.000 0.193 108 E C 2.016 178.550 176.600 -0.110 0.000 0.994 108 E CA 1.735 58.068 56.400 -0.112 0.000 0.800 108 E CB -0.107 29.581 29.700 -0.019 0.000 0.752 108 E HN 0.401 nan 8.360 nan 0.000 0.447 109 E N -0.647 119.465 120.200 -0.146 0.000 2.031 109 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 109 E C 1.508 177.987 176.600 -0.203 0.000 0.994 109 E CA 1.545 57.847 56.400 -0.165 0.000 0.800 109 E CB -0.002 29.578 29.700 -0.200 0.000 0.752 109 E HN 0.212 nan 8.360 nan 0.000 0.447 110 N N -0.337 118.183 118.700 -0.301 0.000 2.415 110 N HA -0.001 4.739 4.740 -0.000 0.000 0.174 110 N C 1.616 177.023 175.510 -0.173 0.000 1.048 110 N CA 0.537 53.401 53.050 -0.310 0.000 0.895 110 N CB 0.397 38.501 38.487 -0.638 0.000 1.036 110 N HN 0.228 nan 8.380 nan 0.000 0.449 111 I N 0.222 120.705 120.570 -0.145 0.000 2.726 111 I HA 0.026 4.195 4.170 -0.000 0.000 0.243 111 I C 2.233 178.295 176.117 -0.091 0.000 1.082 111 I CA 0.559 61.794 61.300 -0.109 0.000 1.447 111 I CB -1.197 36.736 38.000 -0.111 0.000 1.250 111 I HN -0.218 nan 8.210 nan 0.000 0.453 112 V N 2.064 121.934 119.914 -0.074 0.000 2.295 112 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 112 V C 2.249 178.322 176.094 -0.035 0.000 1.049 112 V CA 1.851 64.135 62.300 -0.028 0.000 1.024 112 V CB -1.017 30.826 31.823 0.034 0.000 0.648 112 V HN 0.387 nan 8.190 nan 0.000 0.447 113 N N 0.824 119.495 118.700 -0.049 0.000 2.223 113 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 113 N C 1.397 176.878 175.510 -0.049 0.000 1.016 113 N CA 1.035 54.057 53.050 -0.046 0.000 0.863 113 N CB -0.474 37.978 38.487 -0.057 0.000 0.983 113 N HN 0.472 nan 8.380 nan 0.000 0.429 114 N N 1.154 119.817 118.700 -0.062 0.000 2.383 114 N HA 0.038 4.777 4.740 -0.000 0.000 0.192 114 N C -0.319 175.163 175.510 -0.047 0.000 1.141 114 N CA 0.109 53.126 53.050 -0.055 0.000 0.851 114 N CB 0.258 38.706 38.487 -0.066 0.000 0.976 114 N HN 0.212 nan 8.380 nan 0.000 0.465 115 K N 0.238 120.611 120.400 -0.045 0.000 3.016 115 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 115 K C -0.373 176.195 176.600 -0.054 0.000 1.043 115 K CA 0.494 56.757 56.287 -0.040 0.000 0.761 115 K CB -1.858 30.627 32.500 -0.025 0.000 1.230 115 K HN 0.311 nan 8.250 nan 0.000 0.485 116 L N 0.421 121.596 121.223 -0.080 0.000 2.436 116 L HA 0.095 4.435 4.340 -0.000 0.000 0.265 116 L C 1.958 178.727 176.870 -0.168 0.000 1.168 116 L CA -0.275 54.495 54.840 -0.117 0.000 0.815 116 L CB 0.850 42.827 42.059 -0.137 0.000 1.109 116 L HN 0.063 nan 8.230 nan 0.000 0.462 117 V N -1.551 118.231 119.914 -0.219 0.000 3.647 117 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 117 V C 0.519 176.263 176.094 -0.584 0.000 1.314 117 V CA 0.527 62.672 62.300 -0.258 0.000 1.125 117 V CB -0.321 31.441 31.823 -0.103 0.000 0.907 117 V HN 0.809 nan 8.190 nan 0.000 0.434 118 G N -0.418 107.799 108.800 -0.971 0.000 2.576 118 G HA2 0.642 4.601 3.960 -0.000 0.000 0.290 118 G HA3 0.642 4.601 3.960 -0.000 0.000 0.290 118 G C -1.783 172.564 174.900 -0.921 0.000 1.442 118 G CA -0.859 43.330 45.100 -1.519 0.000 0.792 118 G HN 0.139 nan 8.290 nan 0.000 0.491 119 I N 0.899 121.197 120.570 -0.453 0.000 2.362 119 I HA 0.731 4.901 4.170 -0.000 0.000 0.289 119 I C 0.598 176.871 176.117 0.260 0.000 0.994 119 I CA 0.096 61.349 61.300 -0.077 0.000 1.158 119 I CB 1.792 39.749 38.000 -0.070 0.000 1.315 119 I HN 1.043 nan 8.210 nan 0.000 0.451 120 G N 4.563 113.551 108.800 0.314 0.000 2.321 120 G HA2 0.117 4.077 3.960 -0.000 0.000 0.298 120 G HA3 0.117 4.077 3.960 -0.000 0.000 0.298 120 G C -1.771 173.400 174.900 0.452 0.000 1.385 120 G CA -0.828 44.574 45.100 0.503 0.000 0.856 120 G HN 0.573 nan 8.290 nan 0.000 0.584 121 E N 0.484 120.997 120.200 0.521 0.000 2.152 121 E HA 0.437 4.787 4.350 -0.000 0.000 0.285 121 E C 0.166 176.984 176.600 0.363 0.000 1.043 121 E CA -0.572 56.105 56.400 0.462 0.000 0.839 121 E CB 0.359 30.210 29.700 0.253 0.000 1.069 121 E HN 0.429 nan 8.360 nan 0.000 0.399 122 L N 4.158 125.596 121.223 0.359 0.000 2.456 122 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 122 L C 0.642 177.661 176.870 0.248 0.000 1.189 122 L CA -0.122 54.864 54.840 0.242 0.000 0.846 122 L CB 0.545 42.724 42.059 0.202 0.000 1.111 122 L HN 0.652 nan 8.230 nan 0.000 0.475 123 T N -0.304 114.348 114.554 0.163 0.000 3.466 123 T HA 0.342 4.692 4.350 -0.000 0.000 0.297 123 T C -2.370 172.389 174.700 0.098 0.000 1.640 123 T CA -1.710 60.470 62.100 0.133 0.000 1.631 123 T CB 0.427 69.314 68.868 0.032 0.000 0.928 123 T HN 0.301 nan 8.240 nan 0.000 0.688 124 P HA 0.399 nan 4.420 nan 0.000 0.271 124 P C 0.108 177.456 177.300 0.081 0.000 1.218 124 P CA -0.201 62.953 63.100 0.091 0.000 0.780 124 P CB 0.721 32.483 31.700 0.104 0.000 0.901 125 A N 2.692 125.544 122.820 0.054 0.000 2.366 125 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 125 A C 0.742 178.355 177.584 0.047 0.000 1.084 125 A CA -0.215 51.849 52.037 0.044 0.000 0.794 125 A CB -0.333 18.683 19.000 0.026 0.000 1.034 125 A HN 0.540 nan 8.150 nan 0.000 0.491 126 S N -0.042 115.683 115.700 0.041 0.000 2.563 126 S HA 0.382 4.851 4.470 -0.000 0.000 0.294 126 S C 1.474 176.088 174.600 0.023 0.000 1.279 126 S CA 1.299 59.518 58.200 0.032 0.000 1.069 126 S CB -0.260 62.952 63.200 0.021 0.000 0.828 126 S HN 2.422 nan 8.310 nan 0.000 0.497 127 G N 3.900 112.713 108.800 0.021 0.000 2.176 127 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.253 127 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.253 127 G C 0.402 175.314 174.900 0.020 0.000 0.979 127 G CA 0.369 45.478 45.100 0.016 0.000 0.641 127 G HN 0.662 nan 8.290 nan 0.000 0.530 128 Q N -0.059 119.759 119.800 0.029 0.000 2.175 128 Q HA 0.369 4.709 4.340 -0.000 0.000 0.225 128 Q C 2.220 178.246 176.000 0.043 0.000 0.837 128 Q CA -0.472 55.351 55.803 0.033 0.000 1.032 128 Q CB 0.202 28.961 28.738 0.034 0.000 1.137 128 Q HN 0.528 nan 8.270 nan 0.000 0.483 129 I N 0.528 121.123 120.570 0.041 0.000 2.286 129 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 129 I C 1.804 177.943 176.117 0.037 0.000 1.115 129 I CA 1.359 62.688 61.300 0.048 0.000 1.392 129 I CB -0.451 37.569 38.000 0.034 0.000 1.065 129 I HN 0.187 nan 8.210 nan 0.000 0.418 130 K N 0.847 121.261 120.400 0.023 0.000 2.209 130 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 130 K C 2.086 178.710 176.600 0.039 0.000 1.048 130 K CA 1.559 57.858 56.287 0.019 0.000 0.940 130 K CB -0.209 32.299 32.500 0.014 0.000 0.729 130 K HN 0.400 nan 8.250 nan 0.000 0.451 131 S N 1.080 116.807 115.700 0.045 0.000 2.469 131 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 131 S C 1.758 176.402 174.600 0.073 0.000 0.998 131 S CA 0.711 58.942 58.200 0.051 0.000 0.957 131 S CB -0.416 62.809 63.200 0.042 0.000 0.764 131 S HN 0.237 nan 8.310 nan 0.000 0.514 132 L N 0.663 121.947 121.223 0.100 0.000 2.465 132 L HA 0.080 4.420 4.340 -0.000 0.000 0.224 132 L C 2.683 179.685 176.870 0.221 0.000 1.145 132 L CA 0.727 55.673 54.840 0.176 0.000 0.834 132 L CB -0.488 41.737 42.059 0.277 0.000 0.944 132 L HN 0.387 nan 8.230 nan 0.000 0.451 133 K N 1.106 121.581 120.400 0.126 0.000 2.044 133 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 133 K C -0.450 176.213 176.600 0.104 0.000 1.049 133 K CA 1.666 58.020 56.287 0.112 0.000 0.927 133 K CB -0.744 31.831 32.500 0.126 0.000 0.713 133 K HN 0.177 nan 8.250 nan 0.000 0.443 134 P HA -0.170 nan 4.420 nan 0.000 0.216 134 P C 1.189 178.535 177.300 0.076 0.000 1.150 134 P CA 1.391 64.543 63.100 0.088 0.000 0.843 134 P CB -0.003 31.740 31.700 0.073 0.000 0.787 135 I N -2.695 117.915 120.570 0.066 0.000 2.252 135 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 135 I C 2.069 178.129 176.117 -0.095 0.000 1.102 135 I CA 1.335 62.636 61.300 0.002 0.000 1.385 135 I CB -0.644 37.340 38.000 -0.028 0.000 1.064 135 I HN -0.154 nan 8.210 nan 0.000 0.414 136 F N 1.325 121.105 119.950 -0.283 0.000 2.126 136 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 136 F C 2.522 177.904 175.800 -0.696 0.000 1.096 136 F CA 1.581 59.204 58.000 -0.628 0.000 1.255 136 F CB -0.500 37.780 39.000 -1.200 0.000 0.997 136 F HN -0.116 nan 8.300 nan 0.000 0.479 137 K N -0.946 119.267 120.400 -0.311 0.000 2.032 137 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 137 K C 2.068 178.684 176.600 0.028 0.000 1.048 137 K CA 1.907 58.180 56.287 -0.023 0.000 0.927 137 K CB -0.577 31.997 32.500 0.122 0.000 0.712 137 K HN 0.296 nan 8.250 nan 0.000 0.441 138 Y N 0.807 121.079 120.300 -0.045 0.000 2.163 138 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 138 Y C 2.670 178.543 175.900 -0.045 0.000 1.136 138 Y CA 1.780 59.864 58.100 -0.027 0.000 1.147 138 Y CB -0.295 38.151 38.460 -0.024 0.000 0.987 138 Y HN 0.025 nan 8.280 nan 0.000 0.509 139 S N 0.165 115.952 115.700 0.145 0.000 2.383 139 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 139 S C 2.159 176.733 174.600 -0.042 0.000 1.030 139 S CA 1.635 59.864 58.200 0.050 0.000 1.002 139 S CB -0.569 62.588 63.200 -0.072 0.000 0.829 139 S HN 0.703 nan 8.310 nan 0.000 0.467 140 M N 1.297 120.881 119.600 -0.027 0.000 2.296 140 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 140 M C 1.738 178.017 176.300 -0.036 0.000 1.064 140 M CA 2.101 57.426 55.300 0.043 0.000 1.109 140 M CB -0.277 32.447 32.600 0.208 0.000 1.396 140 M HN 0.550 nan 8.290 nan 0.000 0.430 141 D N -0.966 119.334 120.400 -0.166 0.000 2.301 141 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 141 D C 1.263 177.381 176.300 -0.304 0.000 0.979 141 D CA 0.435 54.299 54.000 -0.227 0.000 0.874 141 D CB 0.050 40.699 40.800 -0.252 0.000 0.968 141 D HN 0.331 nan 8.370 nan 0.000 0.510 142 S N -0.617 114.820 115.700 -0.438 0.000 2.298 142 S HA 0.393 4.862 4.470 -0.000 0.000 0.245 142 S C 1.450 175.996 174.600 -0.090 0.000 1.230 142 S CA 0.272 58.324 58.200 -0.246 0.000 1.009 142 S CB 0.555 63.688 63.200 -0.112 0.000 1.019 142 S HN 0.201 nan 8.310 nan 0.000 0.459 143 G N 0.553 109.336 108.800 -0.029 0.000 3.374 143 G HA2 0.273 4.232 3.960 -0.000 0.000 0.252 143 G HA3 0.273 4.232 3.960 -0.000 0.000 0.252 143 G C 0.304 175.197 174.900 -0.012 0.000 1.326 143 G CA 0.503 45.593 45.100 -0.018 0.000 1.133 143 G HN 1.649 nan 8.290 nan 0.000 0.528 144 S N -0.738 114.955 115.700 -0.011 0.000 3.405 144 S HA -0.201 4.269 4.470 -0.000 0.000 0.373 144 S C 0.384 174.973 174.600 -0.017 0.000 0.939 144 S CA -0.244 57.957 58.200 0.002 0.000 1.295 144 S CB -1.910 61.310 63.200 0.033 0.000 0.919 144 S HN 0.196 nan 8.310 nan 0.000 0.535 145 L N 1.525 122.724 121.223 -0.040 0.000 2.513 145 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 145 L C -1.511 175.293 176.870 -0.110 0.000 1.187 145 L CA -1.245 53.535 54.840 -0.101 0.000 0.895 145 L CB -0.702 41.287 42.059 -0.116 0.000 1.147 145 L HN 0.300 nan 8.230 nan 0.000 0.483 146 P HA 0.139 nan 4.420 nan 0.000 0.267 146 P C -0.385 176.927 177.300 0.019 0.000 1.200 146 P CA 0.236 63.341 63.100 0.009 0.000 0.772 146 P CB 0.615 32.407 31.700 0.152 0.000 0.855 147 I N 2.269 122.871 120.570 0.052 0.000 2.433 147 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 147 I C -0.603 175.674 176.117 0.267 0.000 1.001 147 I CA -0.463 60.869 61.300 0.054 0.000 1.119 147 I CB 1.510 39.307 38.000 -0.338 0.000 1.289 147 I HN 0.365 nan 8.210 nan 0.000 0.438 148 W N 8.001 129.443 121.300 0.237 0.000 2.411 148 W HA 0.674 5.334 4.660 -0.000 0.000 0.317 148 W C -1.216 175.386 176.519 0.138 0.000 1.030 148 W CA -0.377 57.098 57.345 0.216 0.000 1.239 148 W CB 1.244 30.936 29.460 0.387 0.000 1.304 148 W HN 0.239 nan 8.180 nan 0.000 0.437 149 I N 5.049 125.714 120.570 0.157 0.000 2.436 149 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 149 I C -0.083 176.118 176.117 0.140 0.000 1.010 149 I CA -1.216 60.209 61.300 0.209 0.000 1.098 149 I CB 1.643 39.724 38.000 0.135 0.000 1.266 149 I HN 0.360 nan 8.210 nan 0.000 0.434 150 H N 5.797 125.017 119.070 0.250 0.000 3.107 150 H HA 0.244 4.800 4.556 -0.000 0.000 0.301 150 H C 0.370 175.807 175.328 0.180 0.000 0.981 150 H CA 0.413 56.613 56.048 0.253 0.000 1.443 150 H CB 0.906 30.852 29.762 0.306 0.000 1.479 150 H HN 0.744 nan 8.280 nan 0.000 0.564 151 A N 5.789 128.490 122.820 -0.199 0.000 2.624 151 A HA 0.153 4.473 4.320 -0.000 0.000 0.287 151 A C -0.178 177.415 177.584 0.015 0.000 1.087 151 A CA -0.490 51.514 52.037 -0.056 0.000 0.964 151 A CB -0.200 18.766 19.000 -0.056 0.000 1.231 151 A HN 0.575 nan 8.150 nan 0.000 0.551 152 F N 1.426 121.222 119.950 -0.256 0.000 2.299 152 F HA 0.285 4.811 4.527 -0.000 0.000 0.293 152 F C 0.817 176.641 175.800 0.040 0.000 1.252 152 F CA -0.301 57.649 58.000 -0.083 0.000 1.160 152 F CB 0.332 39.235 39.000 -0.161 0.000 1.405 152 F HN 0.280 nan 8.300 nan 0.000 0.517 153 N N 2.616 121.172 118.700 -0.239 0.000 2.232 153 N HA -0.029 4.711 4.740 -0.000 0.000 0.251 153 N C -2.105 173.593 175.510 0.313 0.000 1.242 153 N CA -0.395 52.656 53.050 0.001 0.000 0.837 153 N CB 0.180 38.639 38.487 -0.046 0.000 1.079 153 N HN 0.331 nan 8.380 nan 0.000 0.461 154 P HA 0.093 nan 4.420 nan 0.000 0.266 154 P C -0.064 177.265 177.300 0.048 0.000 1.381 154 P CA 0.160 63.301 63.100 0.069 0.000 0.940 154 P CB 0.407 32.139 31.700 0.052 0.000 1.435 155 L N 1.225 122.497 121.223 0.083 0.000 2.499 155 L HA 0.084 4.424 4.340 -0.000 0.000 0.273 155 L C 1.208 178.074 176.870 -0.007 0.000 1.195 155 L CA 0.116 54.984 54.840 0.048 0.000 0.882 155 L CB 0.575 42.676 42.059 0.070 0.000 1.133 155 L HN -0.090 nan 8.230 nan 0.000 0.483 156 V N 1.872 121.780 119.914 -0.010 0.000 3.267 156 V HA 0.263 4.383 4.120 -0.000 0.000 0.317 156 V C 0.946 177.025 176.094 -0.025 0.000 1.131 156 V CA -0.757 61.525 62.300 -0.030 0.000 1.031 156 V CB 1.614 33.419 31.823 -0.030 0.000 1.159 156 V HN 0.678 nan 8.190 nan 0.000 0.454 157 L N 0.404 121.605 121.223 -0.036 0.000 2.021 157 L HA -0.166 4.173 4.340 -0.000 0.000 0.215 157 L C 2.551 179.405 176.870 -0.027 0.000 1.074 157 L CA 2.800 57.618 54.840 -0.036 0.000 0.760 157 L CB -0.944 41.086 42.059 -0.048 0.000 0.889 157 L HN 1.072 nan 8.230 nan 0.000 0.433 158 Q N -0.353 119.434 119.800 -0.022 0.000 2.084 158 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 158 Q C 1.848 177.843 176.000 -0.009 0.000 0.978 158 Q CA 2.134 57.926 55.803 -0.017 0.000 0.844 158 Q CB -0.408 28.321 28.738 -0.015 0.000 0.898 158 Q HN 0.619 nan 8.270 nan 0.000 0.426 159 D N -0.198 120.201 120.400 -0.002 0.000 2.149 159 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 159 D C 1.735 178.041 176.300 0.010 0.000 0.990 159 D CA 1.005 55.011 54.000 0.011 0.000 0.839 159 D CB -0.061 40.754 40.800 0.024 0.000 0.948 159 D HN 0.295 nan 8.370 nan 0.000 0.460 160 I N 1.472 122.044 120.570 0.002 0.000 2.179 160 I HA -0.208 3.961 4.170 -0.000 0.000 0.242 160 I C 2.237 178.350 176.117 -0.006 0.000 1.088 160 I CA 1.081 62.381 61.300 0.000 0.000 1.357 160 I CB -0.878 37.117 38.000 -0.008 0.000 1.051 160 I HN 0.005 nan 8.210 nan 0.000 0.409 161 K N 0.626 121.018 120.400 -0.015 0.000 2.113 161 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 161 K C 1.960 178.549 176.600 -0.018 0.000 1.047 161 K CA 1.517 57.792 56.287 -0.019 0.000 0.928 161 K CB -0.143 32.343 32.500 -0.024 0.000 0.716 161 K HN 0.449 nan 8.250 nan 0.000 0.446 162 E N 0.580 120.771 120.200 -0.015 0.000 2.107 162 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 162 E C 2.042 178.624 176.600 -0.030 0.000 0.982 162 E CA 0.672 57.059 56.400 -0.021 0.000 0.809 162 E CB -0.039 29.653 29.700 -0.013 0.000 0.756 162 E HN 0.281 nan 8.360 nan 0.000 0.459 163 I N 1.347 121.912 120.570 -0.008 0.000 2.163 163 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 163 I C 2.611 178.724 176.117 -0.006 0.000 1.085 163 I CA 1.007 62.310 61.300 0.005 0.000 1.347 163 I CB -0.386 37.646 38.000 0.053 0.000 1.044 163 I HN 0.081 nan 8.210 nan 0.000 0.408 164 A N 0.552 123.372 122.820 -0.001 0.000 1.892 164 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 164 A C 2.220 179.793 177.584 -0.017 0.000 1.188 164 A CA 1.727 53.764 52.037 -0.001 0.000 0.631 164 A CB -0.517 18.477 19.000 -0.009 0.000 0.822 164 A HN 0.379 nan 8.150 nan 0.000 0.447 165 E N 0.013 120.191 120.200 -0.036 0.000 2.085 165 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 165 E C 2.041 178.597 176.600 -0.072 0.000 0.994 165 E CA 1.086 57.457 56.400 -0.049 0.000 0.801 165 E CB -0.523 29.148 29.700 -0.049 0.000 0.743 165 E HN 0.698 nan 8.360 nan 0.000 0.453 166 L N 0.181 121.328 121.223 -0.126 0.000 2.083 166 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 166 L C 2.699 179.522 176.870 -0.078 0.000 1.083 166 L CA 0.911 55.602 54.840 -0.249 0.000 0.752 166 L CB -0.384 41.206 42.059 -0.781 0.000 0.899 166 L HN 0.181 nan 8.230 nan 0.000 0.433 167 C N 0.041 119.352 119.300 0.018 0.000 2.413 167 C HA -0.175 4.284 4.460 -0.000 0.000 0.276 167 C C 2.734 177.796 174.990 0.120 0.000 1.236 167 C CA 0.832 59.951 59.018 0.169 0.000 1.735 167 C CB -0.775 27.047 27.740 0.136 0.000 2.031 167 C HN 0.456 nan 8.230 nan 0.000 0.474 168 K N 1.367 121.786 120.400 0.032 0.000 2.147 168 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 168 K C 2.111 178.674 176.600 -0.061 0.000 1.049 168 K CA 1.507 57.790 56.287 -0.006 0.000 0.936 168 K CB -0.289 32.193 32.500 -0.029 0.000 0.722 168 K HN 0.485 nan 8.250 nan 0.000 0.446 169 A N 0.444 123.189 122.820 -0.125 0.000 2.119 169 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 169 A C 0.530 177.715 177.584 -0.665 0.000 1.153 169 A CA 0.789 52.594 52.037 -0.386 0.000 0.692 169 A CB -0.091 18.623 19.000 -0.476 0.000 0.799 169 A HN 0.227 nan 8.150 nan 0.000 0.458 170 F N -0.689 119.291 119.950 0.050 0.000 2.584 170 F HA 0.294 4.821 4.527 -0.000 0.000 0.328 170 F C -1.763 174.117 175.800 0.134 0.000 1.407 170 F CA -1.734 56.343 58.000 0.129 0.000 1.145 170 F CB 1.408 40.578 39.000 0.284 0.000 1.440 170 F HN 0.035 nan 8.300 nan 0.000 0.580 171 P HA -0.169 nan 4.420 nan 0.000 0.221 171 P C 0.906 178.298 177.300 0.152 0.000 1.145 171 P CA 1.393 64.573 63.100 0.133 0.000 0.795 171 P CB 0.272 32.011 31.700 0.064 0.000 0.775 172 K N -0.641 119.858 120.400 0.165 0.000 2.418 172 K HA 0.107 4.427 4.320 -0.000 0.000 0.195 172 K C 0.397 177.090 176.600 0.155 0.000 1.035 172 K CA 0.129 56.501 56.287 0.142 0.000 1.003 172 K CB 0.140 32.708 32.500 0.112 0.000 0.793 172 K HN 0.005 nan 8.250 nan 0.000 0.494 173 V N 4.203 124.243 119.914 0.210 0.000 2.389 173 V HA 0.127 4.247 4.120 -0.000 0.000 0.264 173 V C -2.351 173.852 176.094 0.182 0.000 1.049 173 V CA -2.029 60.370 62.300 0.164 0.000 0.932 173 V CB 0.531 32.456 31.823 0.171 0.000 1.011 173 V HN 0.006 nan 8.190 nan 0.000 0.475 174 P HA 0.260 nan 4.420 nan 0.000 0.271 174 P C -0.791 176.616 177.300 0.179 0.000 1.216 174 P CA -0.041 63.185 63.100 0.211 0.000 0.776 174 P CB 0.881 32.671 31.700 0.150 0.000 0.881 175 V N 4.844 124.908 119.914 0.250 0.000 2.588 175 V HA 0.406 4.525 4.120 -0.000 0.000 0.304 175 V C 0.054 176.233 176.094 0.143 0.000 1.042 175 V CA -0.466 61.943 62.300 0.181 0.000 0.877 175 V CB 1.808 33.773 31.823 0.236 0.000 0.996 175 V HN 0.394 nan 8.190 nan 0.000 0.425 176 I N 5.138 125.684 120.570 -0.041 0.000 2.355 176 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 176 I C -0.632 175.137 176.117 -0.578 0.000 0.999 176 I CA -0.686 60.425 61.300 -0.315 0.000 1.163 176 I CB 1.764 39.415 38.000 -0.581 0.000 1.316 176 I HN 0.415 nan 8.210 nan 0.000 0.454 177 L N 7.069 128.045 121.223 -0.413 0.000 2.295 177 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 177 L C 0.800 177.283 176.870 -0.646 0.000 1.079 177 L CA 0.116 54.718 54.840 -0.397 0.000 0.830 177 L CB 0.533 42.492 42.059 -0.167 0.000 1.200 177 L HN 0.647 nan 8.230 nan 0.000 0.438 178 G N 4.037 112.262 108.800 -0.959 0.000 2.305 178 G HA2 0.139 4.099 3.960 -0.000 0.000 0.243 178 G HA3 0.139 4.099 3.960 -0.000 0.000 0.243 178 G C 0.142 174.650 174.900 -0.653 0.000 1.288 178 G CA 0.205 44.554 45.100 -1.253 0.000 0.901 178 G HN 0.961 nan 8.290 nan 0.000 0.516 179 H N 1.562 120.548 119.070 -0.141 0.000 2.992 179 H HA -0.230 4.326 4.556 -0.000 0.000 0.266 179 H C 1.701 177.088 175.328 0.098 0.000 1.200 179 H CA 1.118 57.183 56.048 0.028 0.000 1.135 179 H CB -2.054 27.748 29.762 0.066 0.000 1.282 179 H HN 0.926 nan 8.280 nan 0.000 0.351 180 M N -2.014 117.627 119.600 0.070 0.000 2.856 180 M HA -0.273 4.207 4.480 -0.000 0.000 0.189 180 M C 1.318 177.719 176.300 0.168 0.000 0.612 180 M CA 1.587 56.953 55.300 0.110 0.000 0.673 180 M CB -1.642 31.044 32.600 0.143 0.000 2.440 180 M HN 0.889 nan 8.290 nan 0.000 0.437 181 G N -0.833 108.043 108.800 0.126 0.000 2.153 181 G HA2 0.032 3.992 3.960 -0.000 0.000 0.252 181 G HA3 0.032 3.992 3.960 -0.000 0.000 0.252 181 G C 1.127 176.142 174.900 0.191 0.000 0.994 181 G CA 0.759 45.932 45.100 0.122 0.000 0.698 181 G HN 1.784 nan 8.290 nan 0.000 0.521 182 G N -0.548 108.454 108.800 0.338 0.000 2.591 182 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.298 182 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.298 182 G C 1.324 176.523 174.900 0.498 0.000 1.195 182 G CA 1.130 46.439 45.100 0.347 0.000 0.989 182 G HN 1.484 nan 8.290 nan 0.000 0.551 183 S N 1.157 116.977 115.700 0.200 0.000 2.555 183 S HA -0.017 4.452 4.470 -0.000 0.000 0.230 183 S C 1.506 176.222 174.600 0.194 0.000 0.978 183 S CA 1.438 59.816 58.200 0.297 0.000 0.934 183 S CB -0.251 62.928 63.200 -0.034 0.000 0.766 183 S HN 0.584 nan 8.310 nan 0.000 0.533 184 N N 1.438 120.204 118.700 0.110 0.000 2.295 184 N HA 0.077 4.817 4.740 -0.000 0.000 0.221 184 N C 1.190 176.686 175.510 -0.022 0.000 1.129 184 N CA -0.186 52.851 53.050 -0.022 0.000 0.836 184 N CB 0.030 38.504 38.487 -0.022 0.000 1.040 184 N HN 0.634 nan 8.380 nan 0.000 0.494 185 W N 0.235 121.580 121.300 0.075 0.000 2.392 185 W HA -0.116 4.544 4.660 -0.000 0.000 0.279 185 W C 1.028 177.562 176.519 0.026 0.000 1.225 185 W CA 0.424 57.801 57.345 0.053 0.000 1.233 185 W CB -0.652 28.846 29.460 0.064 0.000 1.122 185 W HN 0.157 nan 8.180 nan 0.000 0.561 186 M N 1.115 120.178 119.600 -0.895 0.000 2.086 186 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 186 M C 2.141 178.267 176.300 -0.290 0.000 1.067 186 M CA 2.632 57.466 55.300 -0.776 0.000 1.116 186 M CB -1.034 30.992 32.600 -0.956 0.000 1.348 186 M HN -0.125 nan 8.290 nan 0.000 0.407 187 T N 0.914 115.327 114.554 -0.234 0.000 2.737 187 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 187 T C 1.951 176.618 174.700 -0.056 0.000 1.038 187 T CA 1.438 63.465 62.100 -0.121 0.000 1.144 187 T CB -0.398 68.408 68.868 -0.104 0.000 0.866 187 T HN 0.477 nan 8.240 nan 0.000 0.434 188 A N 0.870 123.677 122.820 -0.021 0.000 1.892 188 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 188 A C 2.578 180.179 177.584 0.028 0.000 1.188 188 A CA 1.745 53.794 52.037 0.020 0.000 0.631 188 A CB -1.198 17.844 19.000 0.069 0.000 0.822 188 A HN 0.352 nan 8.150 nan 0.000 0.447 189 V N -0.007 119.943 119.914 0.060 0.000 2.548 189 V HA -0.187 3.932 4.120 -0.000 0.000 0.249 189 V C 2.275 178.379 176.094 0.017 0.000 1.055 189 V CA 2.326 64.664 62.300 0.063 0.000 1.065 189 V CB -0.571 31.338 31.823 0.144 0.000 0.681 189 V HN 0.700 nan 8.190 nan 0.000 0.462 190 E N -0.101 120.094 120.200 -0.007 0.000 2.077 190 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 190 E C 2.198 178.783 176.600 -0.024 0.000 0.989 190 E CA 1.645 58.032 56.400 -0.021 0.000 0.800 190 E CB -0.205 29.471 29.700 -0.039 0.000 0.746 190 E HN 0.540 nan 8.360 nan 0.000 0.452 191 L N 0.507 121.715 121.223 -0.024 0.000 2.056 191 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 191 L C 2.590 179.441 176.870 -0.032 0.000 1.078 191 L CA 1.011 55.836 54.840 -0.025 0.000 0.749 191 L CB -0.417 41.630 42.059 -0.021 0.000 0.901 191 L HN 0.133 nan 8.230 nan 0.000 0.433 192 A N -0.367 122.432 122.820 -0.034 0.000 1.969 192 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 192 A C 2.351 179.890 177.584 -0.076 0.000 1.169 192 A CA 1.534 53.531 52.037 -0.066 0.000 0.635 192 A CB -0.333 18.631 19.000 -0.061 0.000 0.810 192 A HN 0.275 nan 8.150 nan 0.000 0.445 193 K N -0.337 120.036 120.400 -0.045 0.000 2.057 193 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 193 K C 2.108 178.683 176.600 -0.041 0.000 1.049 193 K CA 1.632 57.896 56.287 -0.039 0.000 0.931 193 K CB -0.083 32.405 32.500 -0.020 0.000 0.714 193 K HN 0.687 nan 8.250 nan 0.000 0.440 194 E N 0.177 120.356 120.200 -0.036 0.000 2.230 194 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 194 E C -0.139 176.442 176.600 -0.032 0.000 0.987 194 E CA 0.343 56.725 56.400 -0.030 0.000 0.841 194 E CB 0.327 30.012 29.700 -0.025 0.000 0.783 194 E HN 0.221 nan 8.360 nan 0.000 0.481 195 I N 2.205 122.751 120.570 -0.041 0.000 2.328 195 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 195 I C 1.149 177.233 176.117 -0.056 0.000 1.012 195 I CA -0.381 60.900 61.300 -0.033 0.000 1.195 195 I CB 1.694 39.684 38.000 -0.016 0.000 1.350 195 I HN 0.096 nan 8.210 nan 0.000 0.464 196 Q N 5.035 124.814 119.800 -0.035 0.000 2.118 196 Q HA -0.259 4.080 4.340 -0.000 0.000 0.211 196 Q C 1.448 177.409 176.000 -0.066 0.000 0.998 196 Q CA 2.476 58.255 55.803 -0.041 0.000 0.872 196 Q CB 0.112 28.853 28.738 0.006 0.000 0.925 196 Q HN 0.819 nan 8.270 nan 0.000 0.414 197 N N -0.243 118.460 118.700 0.005 0.000 2.280 197 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 197 N C -0.269 175.304 175.510 0.105 0.000 1.109 197 N CA -0.026 53.088 53.050 0.107 0.000 0.855 197 N CB 0.161 38.755 38.487 0.179 0.000 0.974 197 N HN 0.151 nan 8.380 nan 0.000 0.482 198 L N 1.138 122.315 121.223 -0.077 0.000 2.272 198 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 198 L C -1.312 175.413 176.870 -0.242 0.000 1.032 198 L CA -0.885 53.937 54.840 -0.030 0.000 0.810 198 L CB 0.403 42.451 42.059 -0.017 0.000 1.205 198 L HN -0.062 nan 8.230 nan 0.000 0.422 199 Y N 4.400 124.691 120.300 -0.015 0.000 2.587 199 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 199 Y C -0.450 175.394 175.900 -0.093 0.000 1.065 199 Y CA -0.908 57.172 58.100 -0.033 0.000 1.126 199 Y CB 1.596 40.042 38.460 -0.023 0.000 1.279 199 Y HN 0.349 nan 8.280 nan 0.000 0.489 200 L N 1.729 123.001 121.223 0.082 0.000 2.333 200 L HA 0.349 4.689 4.340 -0.000 0.000 0.280 200 L C -0.944 175.897 176.870 -0.048 0.000 1.004 200 L CA -0.863 53.962 54.840 -0.026 0.000 0.820 200 L CB 1.726 43.791 42.059 0.010 0.000 1.247 200 L HN 0.647 nan 8.230 nan 0.000 0.416 201 D N 0.720 121.000 120.400 -0.199 0.000 2.350 201 D HA 0.081 4.720 4.640 -0.000 0.000 0.249 201 D C 1.151 177.445 176.300 -0.011 0.000 1.119 201 D CA -0.221 53.701 54.000 -0.130 0.000 0.886 201 D CB 1.527 42.144 40.800 -0.305 0.000 1.195 201 D HN 0.651 nan 8.370 nan 0.000 0.437 202 T N 0.011 114.612 114.554 0.077 0.000 3.081 202 T HA 0.040 4.390 4.350 -0.000 0.000 0.255 202 T C 0.966 175.816 174.700 0.250 0.000 1.113 202 T CA 0.098 62.289 62.100 0.152 0.000 1.082 202 T CB -0.474 68.506 68.868 0.186 0.000 0.939 202 T HN 0.382 nan 8.240 nan 0.000 0.506 203 S N 1.057 116.882 115.700 0.209 0.000 2.568 203 S HA 0.432 4.901 4.470 -0.000 0.000 0.282 203 S C 1.177 175.932 174.600 0.257 0.000 1.338 203 S CA -0.172 58.176 58.200 0.246 0.000 1.045 203 S CB 0.182 63.555 63.200 0.289 0.000 0.873 203 S HN 1.663 nan 8.310 nan 0.000 0.516 204 A N 0.770 123.590 122.820 -0.000 0.000 2.822 204 A HA -0.157 4.163 4.320 -0.000 0.000 0.287 204 A C 0.222 177.754 177.584 -0.086 0.000 1.479 204 A CA 0.905 52.805 52.037 -0.229 0.000 0.779 204 A CB -2.989 15.692 19.000 -0.531 0.000 1.022 204 A HN 1.865 nan 8.150 nan 0.000 0.532 205 Y N -2.230 118.098 120.300 0.047 0.000 2.702 205 Y HA 0.360 4.910 4.550 -0.000 0.000 0.336 205 Y C 0.816 176.741 175.900 0.043 0.000 1.235 205 Y CA -0.271 57.818 58.100 -0.019 0.000 1.492 205 Y CB 0.007 38.407 38.460 -0.100 0.000 1.308 205 Y HN 0.730 nan 8.280 nan 0.000 0.589 206 F N -0.470 119.584 119.950 0.173 0.000 2.678 206 F HA 0.453 4.980 4.527 -0.000 0.000 0.305 206 F C 0.249 176.150 175.800 0.168 0.000 1.090 206 F CA -0.192 57.883 58.000 0.125 0.000 1.272 206 F CB 0.022 39.127 39.000 0.175 0.000 1.060 206 F HN 0.472 nan 8.300 nan 0.000 0.576 207 S N 0.273 115.852 115.700 -0.203 0.000 2.619 207 S HA 0.340 4.810 4.470 -0.000 0.000 0.280 207 S C 0.703 175.257 174.600 -0.076 0.000 1.150 207 S CA 0.063 58.206 58.200 -0.095 0.000 0.978 207 S CB 1.128 64.183 63.200 -0.242 0.000 1.041 207 S HN 0.304 nan 8.310 nan 0.000 0.485 208 T N 2.580 117.138 114.554 0.007 0.000 2.904 208 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 208 T C 1.476 176.108 174.700 -0.115 0.000 1.059 208 T CA 0.825 62.857 62.100 -0.113 0.000 1.137 208 T CB -0.538 68.305 68.868 -0.042 0.000 0.879 208 T HN 0.570 nan 8.240 nan 0.000 0.467 209 F N 2.246 122.085 119.950 -0.183 0.000 2.102 209 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 209 F C 2.333 177.948 175.800 -0.309 0.000 1.105 209 F CA 0.723 58.611 58.000 -0.187 0.000 1.239 209 F CB -0.552 38.376 39.000 -0.121 0.000 0.991 209 F HN -0.029 nan 8.300 nan 0.000 0.474 210 V N 0.321 120.021 119.914 -0.357 0.000 2.287 210 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 210 V C 2.383 178.077 176.094 -0.667 0.000 1.053 210 V CA 1.838 63.639 62.300 -0.833 0.000 1.027 210 V CB -0.946 30.170 31.823 -1.178 0.000 0.646 210 V HN 0.419 nan 8.190 nan 0.000 0.447 211 L N 0.488 121.418 121.223 -0.489 0.000 2.013 211 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 211 L C 2.481 179.149 176.870 -0.336 0.000 1.073 211 L CA 2.470 57.072 54.840 -0.397 0.000 0.753 211 L CB -0.814 40.941 42.059 -0.507 0.000 0.890 211 L HN 0.308 nan 8.230 nan 0.000 0.432 212 K N -0.368 119.822 120.400 -0.349 0.000 2.020 212 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 212 K C 2.108 178.519 176.600 -0.316 0.000 1.050 212 K CA 2.409 58.510 56.287 -0.311 0.000 0.929 212 K CB -0.349 31.952 32.500 -0.331 0.000 0.714 212 K HN 0.455 nan 8.250 nan 0.000 0.443 213 I N 0.646 120.956 120.570 -0.433 0.000 2.127 213 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 213 I C 2.345 178.367 176.117 -0.159 0.000 1.075 213 I CA 1.156 62.270 61.300 -0.310 0.000 1.334 213 I CB -0.355 37.453 38.000 -0.320 0.000 1.040 213 I HN 0.019 nan 8.210 nan 0.000 0.405 214 V N 2.113 121.923 119.914 -0.175 0.000 2.255 214 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 214 V C 2.394 178.460 176.094 -0.047 0.000 1.051 214 V CA 2.506 64.772 62.300 -0.057 0.000 1.018 214 V CB -0.716 31.077 31.823 -0.050 0.000 0.641 214 V HN 0.527 nan 8.190 nan 0.000 0.445 215 I N -0.930 119.591 120.570 -0.081 0.000 2.361 215 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 215 I C 2.062 178.160 176.117 -0.031 0.000 1.133 215 I CA 1.992 63.264 61.300 -0.046 0.000 1.413 215 I CB -0.596 37.369 38.000 -0.058 0.000 1.073 215 I HN 0.291 nan 8.210 nan 0.000 0.424 216 N N 1.117 119.784 118.700 -0.055 0.000 2.416 216 N HA -0.124 4.616 4.740 -0.000 0.000 0.177 216 N C 1.742 177.243 175.510 -0.015 0.000 1.036 216 N CA 1.047 54.077 53.050 -0.034 0.000 0.901 216 N CB 0.048 38.500 38.487 -0.058 0.000 0.976 216 N HN 0.622 nan 8.380 nan 0.000 0.444 217 E N 0.218 120.408 120.200 -0.016 0.000 2.112 217 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 217 E C -0.021 176.587 176.600 0.013 0.000 0.979 217 E CA 0.569 56.970 56.400 0.003 0.000 0.814 217 E CB 0.301 30.012 29.700 0.018 0.000 0.762 217 E HN -0.016 nan 8.360 nan 0.000 0.460 218 L N 1.508 122.741 121.223 0.015 0.000 2.732 218 L HA 0.265 4.605 4.340 -0.000 0.000 0.246 218 L C -2.124 174.768 176.870 0.037 0.000 1.407 218 L CA -1.538 53.314 54.840 0.021 0.000 0.861 218 L CB 1.626 43.693 42.059 0.013 0.000 1.161 218 L HN -0.014 nan 8.230 nan 0.000 0.510 219 P HA -0.097 nan 4.420 nan 0.000 0.223 219 P C 1.247 178.596 177.300 0.081 0.000 1.151 219 P CA 1.172 64.314 63.100 0.070 0.000 0.787 219 P CB 0.468 32.240 31.700 0.120 0.000 0.788 220 L N -1.217 120.063 121.223 0.095 0.000 2.585 220 L HA 0.177 4.517 4.340 -0.000 0.000 0.226 220 L C 1.908 178.860 176.870 0.137 0.000 1.113 220 L CA 0.495 55.403 54.840 0.113 0.000 0.876 220 L CB -0.093 42.041 42.059 0.125 0.000 1.072 220 L HN -0.172 nan 8.230 nan 0.000 0.468 221 K N -0.917 119.544 120.400 0.100 0.000 2.447 221 K HA 0.265 4.585 4.320 -0.000 0.000 0.205 221 K C -0.396 176.318 176.600 0.190 0.000 1.059 221 K CA -0.112 56.253 56.287 0.130 0.000 1.065 221 K CB 0.994 33.409 32.500 -0.140 0.000 0.885 221 K HN 0.139 nan 8.250 nan 0.000 0.545 222 C N 1.677 121.059 119.300 0.137 0.000 2.319 222 C HA 0.529 4.989 4.460 -0.000 0.000 0.335 222 C C 0.322 175.394 174.990 0.137 0.000 1.274 222 C CA -0.779 58.308 59.018 0.116 0.000 1.806 222 C CB -0.198 27.584 27.740 0.071 0.000 2.329 222 C HN 0.262 nan 8.230 nan 0.000 0.524 223 I N 3.855 124.505 120.570 0.133 0.000 2.382 223 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 223 I C -0.035 176.183 176.117 0.168 0.000 1.002 223 I CA -0.326 61.059 61.300 0.142 0.000 1.135 223 I CB 0.685 38.751 38.000 0.109 0.000 1.288 223 I HN 0.544 nan 8.210 nan 0.000 0.448 224 F N 6.223 126.217 119.950 0.073 0.000 2.608 224 F HA 0.491 5.018 4.527 -0.000 0.000 0.380 224 F C 0.603 176.479 175.800 0.125 0.000 1.083 224 F CA 0.048 58.099 58.000 0.085 0.000 1.266 224 F CB 0.298 39.333 39.000 0.058 0.000 1.076 224 F HN 0.425 nan 8.300 nan 0.000 0.574 225 G N 3.067 111.478 108.800 -0.650 0.000 2.690 225 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 225 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 225 G C -0.104 174.380 174.900 -0.692 0.000 1.399 225 G CA -0.186 44.519 45.100 -0.658 0.000 0.890 225 G HN 0.792 nan 8.290 nan 0.000 0.485 226 T N -2.548 111.722 114.554 -0.472 0.000 3.015 226 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 226 T C 0.840 175.527 174.700 -0.022 0.000 1.057 226 T CA 1.109 63.102 62.100 -0.179 0.000 1.066 226 T CB 0.081 68.909 68.868 -0.067 0.000 0.959 226 T HN 0.674 nan 8.240 nan 0.000 0.488 227 D N 0.676 121.063 120.400 -0.022 0.000 2.800 227 D HA -0.144 4.495 4.640 -0.000 0.000 0.232 227 D C -0.302 176.023 176.300 0.041 0.000 1.137 227 D CA 0.307 54.353 54.000 0.077 0.000 0.718 227 D CB -2.023 38.972 40.800 0.325 0.000 1.084 227 D HN 0.598 nan 8.370 nan 0.000 0.432 228 M N 0.147 119.686 119.600 -0.102 0.000 2.250 228 M HA 0.067 4.547 4.480 -0.000 0.000 0.337 228 M C -1.129 174.977 176.300 -0.324 0.000 1.161 228 M CA -0.546 54.644 55.300 -0.183 0.000 1.088 228 M CB 0.407 32.903 32.600 -0.173 0.000 1.639 228 M HN -0.047 nan 8.290 nan 0.000 0.447 229 P HA 0.007 nan 4.420 nan 0.000 0.253 229 P C 0.341 177.329 177.300 -0.521 0.000 1.260 229 P CA 0.825 63.596 63.100 -0.549 0.000 0.800 229 P CB -0.069 31.265 31.700 -0.610 0.000 1.162 230 F N 0.211 120.118 119.950 -0.072 0.000 2.569 230 F HA 0.292 4.819 4.527 -0.000 0.000 0.295 230 F C 1.813 177.563 175.800 -0.084 0.000 1.115 230 F CA 0.355 58.303 58.000 -0.087 0.000 1.450 230 F CB -0.625 38.309 39.000 -0.110 0.000 1.107 230 F HN -0.064 nan 8.300 nan 0.000 0.563 231 G N -1.259 107.572 108.800 0.051 0.000 2.816 231 G HA2 0.375 4.334 3.960 -0.000 0.000 0.288 231 G HA3 0.375 4.334 3.960 -0.000 0.000 0.288 231 G C -1.915 172.997 174.900 0.020 0.000 1.334 231 G CA -0.462 44.651 45.100 0.022 0.000 0.978 231 G HN -0.069 nan 8.290 nan 0.000 0.493 232 D N 0.334 120.763 120.400 0.049 0.000 2.481 232 D HA 0.188 4.828 4.640 -0.000 0.000 0.246 232 D C 0.971 177.342 176.300 0.118 0.000 1.109 232 D CA -0.659 53.379 54.000 0.064 0.000 0.845 232 D CB 2.399 43.232 40.800 0.054 0.000 1.160 232 D HN 0.098 nan 8.370 nan 0.000 0.534 233 L N 4.443 125.742 121.223 0.126 0.000 1.971 233 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 233 L C 2.272 179.250 176.870 0.180 0.000 1.072 233 L CA 1.967 56.921 54.840 0.190 0.000 0.758 233 L CB -0.775 41.380 42.059 0.159 0.000 0.889 233 L HN 0.606 nan 8.230 nan 0.000 0.433 234 Q N -0.552 119.313 119.800 0.108 0.000 2.084 234 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 234 Q C 2.283 178.334 176.000 0.083 0.000 0.978 234 Q CA 2.070 57.917 55.803 0.073 0.000 0.844 234 Q CB -0.265 28.500 28.738 0.045 0.000 0.898 234 Q HN 0.635 nan 8.270 nan 0.000 0.426 235 L N 0.313 121.596 121.223 0.101 0.000 2.017 235 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 235 L C 2.642 179.615 176.870 0.171 0.000 1.073 235 L CA 1.448 56.356 54.840 0.114 0.000 0.745 235 L CB -0.518 41.605 42.059 0.106 0.000 0.894 235 L HN 0.159 nan 8.230 nan 0.000 0.432 236 S N 0.081 115.930 115.700 0.248 0.000 2.355 236 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 236 S C 1.969 176.738 174.600 0.282 0.000 1.031 236 S CA 1.109 59.554 58.200 0.409 0.000 0.993 236 S CB -0.248 63.288 63.200 0.561 0.000 0.859 236 S HN 0.260 nan 8.310 nan 0.000 0.453 237 I N 1.589 122.229 120.570 0.116 0.000 2.151 237 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 237 I C 2.704 178.744 176.117 -0.129 0.000 1.080 237 I CA 1.479 62.647 61.300 -0.219 0.000 1.339 237 I CB -0.384 37.502 38.000 -0.189 0.000 1.039 237 I HN 0.376 nan 8.210 nan 0.000 0.409 238 E N 0.875 121.057 120.200 -0.031 0.000 2.085 238 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 238 E C 2.256 178.835 176.600 -0.034 0.000 0.994 238 E CA 1.466 57.850 56.400 -0.026 0.000 0.801 238 E CB -0.039 29.668 29.700 0.011 0.000 0.743 238 E HN 0.530 nan 8.360 nan 0.000 0.453 239 A N 1.147 123.963 122.820 -0.006 0.000 1.873 239 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 239 A C 2.098 179.605 177.584 -0.128 0.000 1.186 239 A CA 1.156 53.160 52.037 -0.055 0.000 0.616 239 A CB -0.472 18.501 19.000 -0.044 0.000 0.823 239 A HN 0.266 nan 8.150 nan 0.000 0.442 240 I N 0.296 120.789 120.570 -0.128 0.000 2.163 240 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 240 I C 2.229 178.264 176.117 -0.135 0.000 1.085 240 I CA 1.822 63.031 61.300 -0.150 0.000 1.347 240 I CB -1.224 36.654 38.000 -0.203 0.000 1.044 240 I HN 0.400 nan 8.210 nan 0.000 0.408 241 K N 0.397 120.719 120.400 -0.130 0.000 2.148 241 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 241 K C 2.144 178.699 176.600 -0.076 0.000 1.050 241 K CA 0.935 57.162 56.287 -0.101 0.000 0.942 241 K CB -0.077 32.366 32.500 -0.094 0.000 0.724 241 K HN 0.250 nan 8.250 nan 0.000 0.446 242 K N 0.363 120.720 120.400 -0.072 0.000 2.103 242 K HA -0.009 4.310 4.320 -0.000 0.000 0.204 242 K C 1.953 178.514 176.600 -0.064 0.000 1.052 242 K CA 0.822 57.076 56.287 -0.055 0.000 0.945 242 K CB 0.212 32.688 32.500 -0.040 0.000 0.722 242 K HN -0.005 nan 8.250 nan 0.000 0.443 243 M N 0.831 120.375 119.600 -0.095 0.000 2.419 243 M HA 0.051 4.531 4.480 -0.000 0.000 0.264 243 M C 0.598 176.838 176.300 -0.100 0.000 1.082 243 M CA 0.629 55.862 55.300 -0.112 0.000 1.119 243 M CB -0.288 32.210 32.600 -0.170 0.000 1.398 243 M HN -0.154 nan 8.290 nan 0.000 0.453 244 S N 2.111 117.760 115.700 -0.086 0.000 2.549 244 S HA 0.058 4.528 4.470 -0.000 0.000 0.283 244 S C 1.175 175.750 174.600 -0.042 0.000 1.320 244 S CA -0.253 57.909 58.200 -0.063 0.000 1.058 244 S CB 0.516 63.683 63.200 -0.056 0.000 0.882 244 S HN 0.301 nan 8.310 nan 0.000 0.498 245 N N 2.061 120.744 118.700 -0.029 0.000 2.459 245 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 245 N C -0.071 175.438 175.510 -0.001 0.000 1.046 245 N CA 0.660 53.700 53.050 -0.018 0.000 0.904 245 N CB -0.100 38.376 38.487 -0.017 0.000 0.964 245 N HN 0.830 nan 8.380 nan 0.000 0.444 246 D N -3.629 116.779 120.400 0.013 0.000 2.692 246 D HA 0.157 4.797 4.640 -0.000 0.000 0.290 246 D C 0.368 176.690 176.300 0.037 0.000 1.281 246 D CA -0.571 53.446 54.000 0.029 0.000 0.804 246 D CB 0.302 41.130 40.800 0.045 0.000 1.331 246 D HN -0.149 nan 8.370 nan 0.000 0.432 247 S N -0.983 114.742 115.700 0.042 0.000 2.453 247 S HA -0.152 4.317 4.470 -0.000 0.000 0.231 247 S C 1.728 176.353 174.600 0.041 0.000 1.005 247 S CA 0.487 58.701 58.200 0.024 0.000 0.949 247 S CB -0.798 62.413 63.200 0.019 0.000 0.774 247 S HN 0.527 nan 8.310 nan 0.000 0.510 248 Y N 2.778 123.069 120.300 -0.016 0.000 2.114 248 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 248 Y C 2.351 178.246 175.900 -0.009 0.000 1.143 248 Y CA 1.667 59.761 58.100 -0.009 0.000 1.135 248 Y CB -0.660 37.797 38.460 -0.005 0.000 0.980 248 Y HN 0.112 nan 8.280 nan 0.000 0.499 249 V N 0.549 120.540 119.914 0.129 0.000 2.252 249 V HA -0.398 3.722 4.120 -0.000 0.000 0.249 249 V C 2.680 178.731 176.094 -0.072 0.000 1.056 249 V CA 2.064 64.386 62.300 0.035 0.000 1.022 249 V CB -1.694 30.163 31.823 0.057 0.000 0.641 249 V HN 0.592 nan 8.190 nan 0.000 0.445 250 A N 0.331 123.111 122.820 -0.065 0.000 1.908 250 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 250 A C 2.042 179.550 177.584 -0.126 0.000 1.181 250 A CA 2.207 54.187 52.037 -0.095 0.000 0.627 250 A CB -0.692 18.257 19.000 -0.085 0.000 0.818 250 A HN 0.611 nan 8.150 nan 0.000 0.445 251 N N 0.197 118.807 118.700 -0.150 0.000 2.270 251 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 251 N C 1.837 177.229 175.510 -0.197 0.000 1.016 251 N CA 1.346 54.298 53.050 -0.164 0.000 0.870 251 N CB -0.535 37.857 38.487 -0.157 0.000 0.979 251 N HN 0.484 nan 8.380 nan 0.000 0.431 252 A N 0.783 123.423 122.820 -0.300 0.000 1.855 252 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 252 A C 2.452 179.987 177.584 -0.081 0.000 1.191 252 A CA 1.337 53.228 52.037 -0.243 0.000 0.613 252 A CB -0.860 17.944 19.000 -0.327 0.000 0.829 252 A HN 0.075 nan 8.150 nan 0.000 0.442 253 V N 0.145 120.027 119.914 -0.054 0.000 2.407 253 V HA -0.236 3.883 4.120 -0.000 0.000 0.248 253 V C 2.463 178.607 176.094 0.084 0.000 1.055 253 V CA 1.869 64.188 62.300 0.031 0.000 1.049 253 V CB -0.747 31.092 31.823 0.026 0.000 0.662 253 V HN 0.538 nan 8.190 nan 0.000 0.455 254 L N -0.464 120.753 121.223 -0.009 0.000 2.376 254 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 254 L C 1.848 178.761 176.870 0.071 0.000 1.133 254 L CA 1.326 56.147 54.840 -0.031 0.000 0.816 254 L CB -0.185 41.759 42.059 -0.192 0.000 0.933 254 L HN 0.546 nan 8.230 nan 0.000 0.449 255 G N -2.642 106.185 108.800 0.046 0.000 4.242 255 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.159 255 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.159 255 G C 0.789 175.708 174.900 0.032 0.000 0.921 255 G CA -0.161 44.975 45.100 0.060 0.000 0.910 255 G HN 0.000 nan 8.290 nan 0.000 0.419 256 D N 1.222 121.617 120.400 -0.008 0.000 2.117 256 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 256 D C 2.041 178.349 176.300 0.013 0.000 0.987 256 D CA 0.954 54.944 54.000 -0.016 0.000 0.829 256 D CB 0.157 40.909 40.800 -0.078 0.000 0.961 256 D HN 0.163 nan 8.370 nan 0.000 0.460 257 N N 0.928 119.642 118.700 0.023 0.000 2.043 257 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 257 N C 1.931 177.469 175.510 0.047 0.000 1.037 257 N CA 0.527 53.615 53.050 0.063 0.000 0.851 257 N CB -0.486 38.061 38.487 0.100 0.000 1.027 257 N HN 0.228 nan 8.380 nan 0.000 0.422 258 I N 1.001 121.598 120.570 0.046 0.000 2.439 258 I HA -0.097 4.072 4.170 -0.000 0.000 0.251 258 I C 1.847 177.988 176.117 0.041 0.000 1.139 258 I CA 0.897 62.216 61.300 0.032 0.000 1.438 258 I CB -0.346 37.697 38.000 0.071 0.000 1.085 258 I HN -0.039 nan 8.210 nan 0.000 0.427 259 S N 0.377 116.104 115.700 0.046 0.000 2.370 259 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 259 S C 2.154 176.777 174.600 0.039 0.000 1.033 259 S CA 1.589 59.815 58.200 0.043 0.000 1.011 259 S CB -0.411 62.811 63.200 0.036 0.000 0.852 259 S HN 0.454 nan 8.310 nan 0.000 0.457 260 R N 0.368 120.892 120.500 0.040 0.000 2.062 260 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 260 R C 2.365 178.689 176.300 0.040 0.000 1.136 260 R CA 1.286 57.414 56.100 0.047 0.000 0.948 260 R CB -0.435 29.905 30.300 0.066 0.000 0.845 260 R HN 0.339 nan 8.270 nan 0.000 0.430 261 L N 0.716 121.947 121.223 0.013 0.000 2.056 261 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 261 L C 1.694 178.563 176.870 -0.001 0.000 1.078 261 L CA 1.703 56.524 54.840 -0.032 0.000 0.749 261 L CB -0.144 41.781 42.059 -0.224 0.000 0.901 261 L HN 0.217 nan 8.230 nan 0.000 0.433 262 L N -0.643 120.594 121.223 0.023 0.000 2.558 262 L HA 0.107 4.447 4.340 -0.000 0.000 0.225 262 L C 0.187 177.081 176.870 0.040 0.000 1.128 262 L CA 0.279 55.149 54.840 0.049 0.000 0.868 262 L CB -0.534 41.582 42.059 0.095 0.000 1.006 262 L HN 0.421 nan 8.230 nan 0.000 0.454 263 N N 0.548 119.270 118.700 0.037 0.000 2.727 263 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 263 N C -0.206 175.325 175.510 0.035 0.000 1.040 263 N CA 0.041 53.111 53.050 0.034 0.000 0.712 263 N CB -1.176 37.328 38.487 0.028 0.000 0.912 263 N HN 0.286 nan 8.380 nan 0.000 0.545 264 I N 0.000 120.594 120.570 0.040 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.325 61.300 0.041 0.000 1.566 264 I CB 0.000 38.031 38.000 0.052 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494