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 3isa_1_C DATA FIRST_RESID 7 DATA SEQUENCE SLPLAIERRP AAWTFTLSRP EKRNALSAEL VEALIDGVDA AHREQVPLLV DATA SEQUENCE FAGAGRNFSA GFDFTDYETQ SEGDLLLRMV RIEMLLQRVA GSPSLTLALA DATA SEQUENCE HGRNFGAGVD LFAACKWRYC TPEAGFRMPG LKFGLVLGTR RFRDIVGADQ DATA SEQUENCE ALSILGSARA FDADEARRIG FVRDCAAQAQ WPALIDAAAE AATALDPATR DATA SEQUENCE ATLHRVLRDD HDDADLAALA RSAAQPGFKA RIRDYLAQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.601 174.600 0.002 0.000 1.055 7 S CA 0.000 58.200 58.200 0.000 0.000 1.107 7 S CB 0.000 63.201 63.200 0.002 0.000 0.593 8 L N 6.145 127.370 121.223 0.002 0.000 2.350 8 L HA 0.515 4.853 4.340 -0.003 0.000 0.275 8 L C -1.108 175.768 176.870 0.010 0.000 1.099 8 L CA -1.443 53.400 54.840 0.005 0.000 0.808 8 L CB 0.629 42.690 42.059 0.003 0.000 1.149 8 L HN 0.489 nan 8.230 nan 0.000 0.442 9 P HA 0.013 nan 4.420 nan 0.000 0.236 9 P C -0.290 177.028 177.300 0.029 0.000 1.177 9 P CA 0.495 63.604 63.100 0.015 0.000 0.773 9 P CB 0.530 32.234 31.700 0.007 0.000 0.878 10 L N -0.141 121.105 121.223 0.039 0.000 2.410 10 L HA 0.738 5.076 4.340 -0.003 0.000 0.270 10 L C -1.250 175.642 176.870 0.036 0.000 0.983 10 L CA -1.210 53.667 54.840 0.063 0.000 0.822 10 L CB 2.000 44.126 42.059 0.111 0.000 1.285 10 L HN -0.166 nan 8.230 nan 0.000 0.409 11 A N 5.960 128.795 122.820 0.026 0.000 2.304 11 A HA 0.820 5.139 4.320 -0.003 0.000 0.323 11 A C -0.848 176.688 177.584 -0.080 0.000 1.195 11 A CA -0.423 51.598 52.037 -0.027 0.000 0.826 11 A CB 0.507 19.493 19.000 -0.024 0.000 1.184 11 A HN 0.664 nan 8.150 nan 0.000 0.496 12 I N 1.794 122.259 120.570 -0.174 0.000 2.389 12 I HA 0.312 4.480 4.170 -0.003 0.000 0.288 12 I C 0.053 175.938 176.117 -0.385 0.000 0.999 12 I CA -0.186 60.894 61.300 -0.366 0.000 1.129 12 I CB 1.807 39.524 38.000 -0.473 0.000 1.288 12 I HN 0.769 nan 8.210 nan 0.000 0.444 13 E N 7.274 127.247 120.200 -0.378 0.000 2.151 13 E HA 0.429 4.777 4.350 -0.003 0.000 0.275 13 E C -0.928 175.416 176.600 -0.427 0.000 0.936 13 E CA -0.801 55.407 56.400 -0.320 0.000 0.777 13 E CB 1.057 30.650 29.700 -0.179 0.000 1.108 13 E HN 0.499 nan 8.360 nan 0.000 0.401 14 R N 4.143 124.352 120.500 -0.486 0.000 2.310 14 R HA 0.373 4.711 4.340 -0.003 0.000 0.324 14 R C -0.218 175.976 176.300 -0.176 0.000 0.955 14 R CA -0.634 55.140 56.100 -0.543 0.000 0.830 14 R CB 1.320 31.096 30.300 -0.873 0.000 1.154 14 R HN 0.548 nan 8.270 nan 0.000 0.458 15 R N 2.109 122.604 120.500 -0.008 0.000 2.923 15 R HA 0.563 4.901 4.340 -0.003 0.000 0.252 15 R C -2.073 174.291 176.300 0.107 0.000 1.130 15 R CA -1.601 54.518 56.100 0.031 0.000 1.043 15 R CB 0.125 30.435 30.300 0.017 0.000 1.205 15 R HN 0.098 nan 8.270 nan 0.000 0.495 16 P HA -0.113 nan 4.420 nan 0.000 0.215 16 P C 0.620 177.961 177.300 0.068 0.000 1.153 16 P CA 1.857 65.000 63.100 0.071 0.000 0.853 16 P CB 0.031 31.753 31.700 0.037 0.000 0.788 17 A N -2.084 120.768 122.820 0.053 0.000 2.303 17 A HA 0.607 4.925 4.320 -0.003 0.000 0.217 17 A C 0.990 178.594 177.584 0.033 0.000 1.205 17 A CA 0.581 52.634 52.037 0.026 0.000 0.875 17 A CB -0.102 18.905 19.000 0.011 0.000 0.910 17 A HN 0.258 nan 8.150 nan 0.000 0.501 18 A N -1.358 121.519 122.820 0.096 0.000 2.549 18 A HA 0.595 4.914 4.320 -0.003 0.000 0.297 18 A C -1.950 175.814 177.584 0.300 0.000 1.061 18 A CA -0.416 51.694 52.037 0.121 0.000 0.690 18 A CB 0.754 19.796 19.000 0.070 0.000 1.287 18 A HN 0.270 nan 8.150 nan 0.000 0.402 19 W N 0.777 122.007 121.300 -0.116 0.000 2.573 19 W HA 0.656 5.314 4.660 -0.002 0.000 0.326 19 W C -0.372 175.952 176.519 -0.326 0.000 1.049 19 W CA -0.644 56.542 57.345 -0.265 0.000 1.220 19 W CB 1.985 31.221 29.460 -0.374 0.000 1.373 19 W HN 0.554 nan 8.180 nan 0.000 0.507 20 T N 4.284 118.723 114.554 -0.190 0.000 2.756 20 T HA 0.444 4.793 4.350 -0.003 0.000 0.290 20 T C -0.834 173.659 174.700 -0.345 0.000 0.985 20 T CA -0.384 61.613 62.100 -0.172 0.000 0.955 20 T CB 0.080 68.912 68.868 -0.061 0.000 0.930 20 T HN -0.029 nan 8.240 nan 0.000 0.451 21 F N 2.338 122.175 119.950 -0.190 0.000 2.350 21 F HA 0.317 4.842 4.527 -0.004 0.000 0.365 21 F C 1.125 176.911 175.800 -0.024 0.000 1.122 21 F CA -0.799 57.120 58.000 -0.136 0.000 1.139 21 F CB 0.793 39.633 39.000 -0.266 0.000 1.220 21 F HN 0.329 nan 8.300 nan 0.000 0.499 22 T N 5.428 120.053 114.554 0.118 0.000 2.753 22 T HA 0.347 4.695 4.350 -0.003 0.000 0.297 22 T C -0.071 174.688 174.700 0.098 0.000 0.981 22 T CA -0.577 61.591 62.100 0.114 0.000 0.956 22 T CB 0.335 69.250 68.868 0.077 0.000 0.936 22 T HN 0.127 nan 8.240 nan 0.000 0.463 23 L N 3.557 124.823 121.223 0.071 0.000 2.477 23 L HA 0.185 4.523 4.340 -0.003 0.000 0.272 23 L C 0.855 177.743 176.870 0.031 0.000 1.157 23 L CA 0.673 55.526 54.840 0.022 0.000 0.889 23 L CB 0.499 42.506 42.059 -0.087 0.000 1.158 23 L HN 0.591 nan 8.230 nan 0.000 0.473 24 S N 4.519 120.238 115.700 0.031 0.000 2.139 24 S HA 0.395 4.863 4.470 -0.003 0.000 0.183 24 S C 0.186 174.800 174.600 0.022 0.000 1.473 24 S CA -0.617 57.602 58.200 0.032 0.000 1.263 24 S CB -0.081 63.136 63.200 0.030 0.000 1.170 24 S HN 0.483 nan 8.310 nan 0.000 0.430 25 R N 1.769 122.280 120.500 0.018 0.000 2.681 25 R HA 0.223 4.561 4.340 -0.003 0.000 0.277 25 R C -2.327 173.986 176.300 0.022 0.000 1.563 25 R CA -1.538 54.570 56.100 0.014 0.000 1.673 25 R CB 0.752 31.053 30.300 0.003 0.000 1.258 25 R HN 0.183 nan 8.270 nan 0.000 0.650 26 P HA -0.109 nan 4.420 nan 0.000 0.226 26 P C 0.478 177.800 177.300 0.036 0.000 1.153 26 P CA 1.009 64.134 63.100 0.042 0.000 0.777 26 P CB 0.518 32.248 31.700 0.051 0.000 0.794 27 E N -0.220 119.996 120.200 0.027 0.000 2.442 27 E HA 0.024 4.372 4.350 -0.003 0.000 0.195 27 E C 1.168 177.782 176.600 0.022 0.000 1.030 27 E CA 0.534 56.948 56.400 0.023 0.000 0.869 27 E CB 0.061 29.772 29.700 0.018 0.000 0.857 27 E HN 0.251 nan 8.360 nan 0.000 0.505 28 K N 0.514 120.927 120.400 0.021 0.000 2.514 28 K HA 0.203 4.521 4.320 -0.003 0.000 0.207 28 K C -0.227 176.391 176.600 0.030 0.000 1.035 28 K CA -0.284 56.015 56.287 0.021 0.000 1.113 28 K CB 0.608 33.114 32.500 0.009 0.000 0.846 28 K HN 0.037 nan 8.250 nan 0.000 0.491 29 R N 1.046 121.568 120.500 0.038 0.000 3.641 29 R HA -0.179 4.159 4.340 -0.003 0.000 0.286 29 R C -0.573 175.754 176.300 0.043 0.000 1.153 29 R CA 0.507 56.638 56.100 0.051 0.000 0.775 29 R CB -2.015 28.332 30.300 0.079 0.000 1.215 29 R HN 0.304 nan 8.270 nan 0.000 0.474 30 N N -2.019 116.694 118.700 0.021 0.000 2.716 30 N HA -0.211 4.527 4.740 -0.003 0.000 0.250 30 N C 0.080 175.589 175.510 -0.002 0.000 1.033 30 N CA 1.437 54.485 53.050 -0.003 0.000 0.727 30 N CB -0.887 37.578 38.487 -0.037 0.000 0.950 30 N HN 0.652 nan 8.380 nan 0.000 0.541 31 A N 0.008 122.831 122.820 0.006 0.000 2.445 31 A HA 0.384 4.703 4.320 -0.003 0.000 0.242 31 A C 0.890 178.437 177.584 -0.062 0.000 1.075 31 A CA -0.150 51.882 52.037 -0.008 0.000 0.777 31 A CB 0.373 19.366 19.000 -0.011 0.000 1.013 31 A HN 0.342 nan 8.150 nan 0.000 0.493 32 L N 3.307 124.472 121.223 -0.097 0.000 2.356 32 L HA 0.183 4.522 4.340 -0.003 0.000 0.282 32 L C 0.938 177.637 176.870 -0.284 0.000 1.132 32 L CA -0.351 54.407 54.840 -0.136 0.000 0.923 32 L CB -0.240 41.774 42.059 -0.076 0.000 1.278 32 L HN 0.855 nan 8.230 nan 0.000 0.436 33 S N 1.357 116.930 115.700 -0.212 0.000 2.600 33 S HA 0.324 4.792 4.470 -0.003 0.000 0.265 33 S C 1.386 175.873 174.600 -0.188 0.000 1.325 33 S CA -0.124 57.937 58.200 -0.232 0.000 1.002 33 S CB 1.690 64.812 63.200 -0.130 0.000 0.921 33 S HN 0.565 nan 8.310 nan 0.000 0.554 34 A N 0.456 123.175 122.820 -0.167 0.000 1.940 34 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 34 A C 2.155 179.712 177.584 -0.045 0.000 1.176 34 A CA 1.771 53.755 52.037 -0.088 0.000 0.631 34 A CB -1.153 17.816 19.000 -0.053 0.000 0.814 34 A HN 1.008 nan 8.150 nan 0.000 0.446 35 E N -0.671 119.504 120.200 -0.041 0.000 2.077 35 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 35 E C 1.918 178.515 176.600 -0.005 0.000 0.989 35 E CA 1.351 57.742 56.400 -0.016 0.000 0.800 35 E CB -0.182 29.509 29.700 -0.014 0.000 0.746 35 E HN 0.447 nan 8.360 nan 0.000 0.452 36 L N 0.622 121.834 121.223 -0.019 0.000 2.046 36 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 36 L C 2.269 179.147 176.870 0.014 0.000 1.077 36 L CA 1.317 56.157 54.840 0.000 0.000 0.747 36 L CB -0.568 41.482 42.059 -0.015 0.000 0.896 36 L HN 0.027 nan 8.230 nan 0.000 0.432 37 V N 0.013 119.922 119.914 -0.007 0.000 2.287 37 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 37 V C 2.681 178.791 176.094 0.026 0.000 1.053 37 V CA 1.932 64.237 62.300 0.008 0.000 1.027 37 V CB -0.751 31.070 31.823 -0.003 0.000 0.646 37 V HN 0.456 nan 8.190 nan 0.000 0.447 38 E N 0.388 120.602 120.200 0.023 0.000 2.077 38 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 38 E C 2.374 179.007 176.600 0.055 0.000 0.989 38 E CA 1.544 57.964 56.400 0.035 0.000 0.800 38 E CB -0.699 29.017 29.700 0.027 0.000 0.746 38 E HN 0.580 nan 8.360 nan 0.000 0.452 39 A N 1.263 124.119 122.820 0.060 0.000 1.908 39 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 39 A C 2.428 180.093 177.584 0.135 0.000 1.181 39 A CA 1.314 53.405 52.037 0.091 0.000 0.627 39 A CB -0.785 18.264 19.000 0.082 0.000 0.818 39 A HN 0.190 nan 8.150 nan 0.000 0.445 40 L N -0.693 120.598 121.223 0.114 0.000 2.017 40 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 40 L C 2.531 179.442 176.870 0.069 0.000 1.073 40 L CA 1.341 56.245 54.840 0.107 0.000 0.745 40 L CB -0.462 41.644 42.059 0.079 0.000 0.894 40 L HN 0.390 nan 8.230 nan 0.000 0.432 41 I N -0.222 120.382 120.570 0.057 0.000 2.163 41 I HA -0.336 3.833 4.170 -0.003 0.000 0.243 41 I C 2.149 178.313 176.117 0.079 0.000 1.085 41 I CA 1.363 62.691 61.300 0.046 0.000 1.347 41 I CB -0.434 37.587 38.000 0.034 0.000 1.044 41 I HN 0.299 nan 8.210 nan 0.000 0.408 42 D N 0.875 121.336 120.400 0.102 0.000 2.104 42 D HA -0.144 4.494 4.640 -0.003 0.000 0.194 42 D C 2.171 178.595 176.300 0.208 0.000 0.994 42 D CA 1.668 55.744 54.000 0.128 0.000 0.830 42 D CB -0.635 40.232 40.800 0.113 0.000 0.959 42 D HN 0.413 nan 8.370 nan 0.000 0.452 43 G N 0.537 109.512 108.800 0.291 0.000 2.418 43 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.217 43 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.217 43 G C 1.864 177.102 174.900 0.563 0.000 1.158 43 G CA 0.742 46.174 45.100 0.554 0.000 0.771 43 G HN 0.243 nan 8.290 nan 0.000 0.545 44 V N 1.286 121.334 119.914 0.225 0.000 2.358 44 V HA -0.121 3.997 4.120 -0.003 0.000 0.246 44 V C 2.535 178.707 176.094 0.130 0.000 1.047 44 V CA 2.061 64.419 62.300 0.096 0.000 1.035 44 V CB -0.367 31.438 31.823 -0.030 0.000 0.658 44 V HN 0.248 nan 8.190 nan 0.000 0.452 45 D N 0.549 121.018 120.400 0.115 0.000 2.144 45 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 45 D C 2.224 178.604 176.300 0.134 0.000 0.984 45 D CA 1.615 55.669 54.000 0.090 0.000 0.834 45 D CB -0.325 40.508 40.800 0.056 0.000 0.955 45 D HN 0.435 nan 8.370 nan 0.000 0.465 46 A N 1.055 123.987 122.820 0.186 0.000 1.877 46 A HA -0.034 4.284 4.320 -0.003 0.000 0.216 46 A C 2.326 179.918 177.584 0.014 0.000 1.186 46 A CA 2.211 54.373 52.037 0.209 0.000 0.620 46 A CB -0.815 18.424 19.000 0.399 0.000 0.822 46 A HN 0.227 nan 8.150 nan 0.000 0.443 47 A N -1.192 121.525 122.820 -0.172 0.000 1.940 47 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 47 A C 2.142 179.537 177.584 -0.316 0.000 1.176 47 A CA 1.862 53.493 52.037 -0.676 0.000 0.631 47 A CB -0.958 17.754 19.000 -0.480 0.000 0.814 47 A HN 0.766 nan 8.150 nan 0.000 0.446 48 H N 0.005 118.977 119.070 -0.163 0.000 2.321 48 H HA -0.050 4.504 4.556 -0.003 0.000 0.300 48 H C 2.237 177.506 175.328 -0.097 0.000 1.087 48 H CA 1.847 57.832 56.048 -0.105 0.000 1.319 48 H CB -0.108 29.626 29.762 -0.047 0.000 1.379 48 H HN 0.474 nan 8.280 nan 0.000 0.501 49 R N 0.160 120.704 120.500 0.074 0.000 2.096 49 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 49 R C 2.070 178.331 176.300 -0.065 0.000 1.127 49 R CA 1.248 57.367 56.100 0.033 0.000 0.968 49 R CB 0.063 30.410 30.300 0.079 0.000 0.861 49 R HN 0.404 nan 8.270 nan 0.000 0.440 50 E N 0.719 120.850 120.200 -0.116 0.000 2.427 50 E HA -0.091 4.258 4.350 -0.003 0.000 0.196 50 E C 0.118 176.604 176.600 -0.191 0.000 1.028 50 E CA 0.243 56.563 56.400 -0.133 0.000 0.864 50 E CB 0.060 29.674 29.700 -0.145 0.000 0.813 50 E HN 0.314 nan 8.360 nan 0.000 0.514 51 Q N 0.020 119.668 119.800 -0.252 0.000 2.451 51 Q HA -0.159 4.179 4.340 -0.003 0.000 0.305 51 Q C -0.496 175.359 176.000 -0.242 0.000 1.345 51 Q CA 0.146 55.795 55.803 -0.256 0.000 0.854 51 Q CB -2.027 26.585 28.738 -0.209 0.000 1.162 51 Q HN 0.034 nan 8.270 nan 0.000 0.440 52 V N 0.578 120.288 119.914 -0.340 0.000 2.557 52 V HA -0.073 4.046 4.120 -0.003 0.000 0.301 52 V C -0.948 175.019 176.094 -0.212 0.000 1.026 52 V CA -0.234 61.857 62.300 -0.347 0.000 1.137 52 V CB 0.510 31.916 31.823 -0.696 0.000 0.917 52 V HN 0.244 nan 8.190 nan 0.000 0.484 53 P HA -0.067 nan 4.420 nan 0.000 0.215 53 P C -0.054 177.192 177.300 -0.089 0.000 1.153 53 P CA 0.904 63.939 63.100 -0.109 0.000 0.853 53 P CB 0.229 31.879 31.700 -0.082 0.000 0.788 54 L N -1.069 120.111 121.223 -0.071 0.000 2.410 54 L HA 0.415 4.753 4.340 -0.003 0.000 0.270 54 L C -1.398 175.478 176.870 0.011 0.000 0.983 54 L CA -0.756 54.060 54.840 -0.040 0.000 0.822 54 L CB 1.302 43.338 42.059 -0.039 0.000 1.285 54 L HN -0.266 nan 8.230 nan 0.000 0.409 55 L N 5.855 127.113 121.223 0.058 0.000 2.313 55 L HA 0.686 5.024 4.340 -0.003 0.000 0.283 55 L C -0.833 176.099 176.870 0.104 0.000 1.013 55 L CA -0.973 53.944 54.840 0.129 0.000 0.816 55 L CB 1.818 43.999 42.059 0.203 0.000 1.236 55 L HN 0.315 nan 8.230 nan 0.000 0.419 56 V N 3.133 123.073 119.914 0.043 0.000 2.459 56 V HA 0.483 4.601 4.120 -0.003 0.000 0.295 56 V C -0.603 175.489 176.094 -0.002 0.000 1.029 56 V CA -0.409 61.944 62.300 0.089 0.000 0.874 56 V CB 1.793 33.666 31.823 0.085 0.000 0.985 56 V HN 0.387 nan 8.190 nan 0.000 0.438 57 F N 2.746 122.883 119.950 0.311 0.000 2.507 57 F HA 0.854 5.379 4.527 -0.003 0.000 0.325 57 F C 0.362 176.458 175.800 0.494 0.000 1.116 57 F CA -0.304 57.939 58.000 0.404 0.000 0.930 57 F CB 2.098 41.365 39.000 0.446 0.000 1.146 57 F HN 0.644 nan 8.300 nan 0.000 0.447 58 A N 1.564 124.697 122.820 0.522 0.000 2.594 58 A HA 0.891 5.209 4.320 -0.003 0.000 0.291 58 A C -1.001 176.730 177.584 0.245 0.000 1.105 58 A CA -0.635 51.689 52.037 0.478 0.000 0.694 58 A CB 1.482 20.697 19.000 0.359 0.000 1.291 58 A HN 0.933 nan 8.150 nan 0.000 0.410 59 G N -0.173 108.822 108.800 0.325 0.000 2.530 59 G HA2 0.719 4.678 3.960 -0.003 0.000 0.316 59 G HA3 0.719 4.678 3.960 -0.003 0.000 0.316 59 G C -0.085 175.002 174.900 0.311 0.000 1.298 59 G CA 0.225 45.431 45.100 0.176 0.000 0.948 59 G HN 1.581 nan 8.290 nan 0.000 0.486 60 A N 1.086 124.016 122.820 0.184 0.000 2.407 60 A HA 0.822 5.140 4.320 -0.003 0.000 0.248 60 A C 1.307 179.001 177.584 0.183 0.000 1.082 60 A CA 1.141 53.278 52.037 0.167 0.000 0.785 60 A CB 0.049 19.108 19.000 0.098 0.000 1.020 60 A HN 2.659 nan 8.150 nan 0.000 0.489 61 G N 1.190 110.099 108.800 0.182 0.000 2.496 61 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.243 61 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.243 61 G C 0.789 175.863 174.900 0.290 0.000 1.176 61 G CA 0.234 45.434 45.100 0.168 0.000 0.940 61 G HN 0.749 nan 8.290 nan 0.000 0.573 62 R N 1.762 122.371 120.500 0.180 0.000 2.240 62 R HA 0.082 4.420 4.340 -0.003 0.000 0.203 62 R C 1.099 177.368 176.300 -0.051 0.000 1.011 62 R CA 1.460 57.650 56.100 0.151 0.000 1.007 62 R CB -0.366 29.978 30.300 0.073 0.000 0.911 62 R HN 0.821 nan 8.270 nan 0.000 0.468 63 N N -1.970 116.594 118.700 -0.226 0.000 3.204 63 N HA -0.028 4.711 4.740 -0.003 0.000 0.285 63 N C 0.088 175.379 175.510 -0.365 0.000 1.536 63 N CA -0.703 52.027 53.050 -0.533 0.000 0.832 63 N CB 0.109 38.484 38.487 -0.187 0.000 1.645 63 N HN -0.188 nan 8.380 nan 0.000 0.586 64 F N 0.434 120.198 119.950 -0.311 0.000 2.104 64 F HA 0.381 4.906 4.527 -0.003 0.000 0.288 64 F C 0.620 176.445 175.800 0.043 0.000 1.107 64 F CA 1.428 59.416 58.000 -0.020 0.000 1.208 64 F CB 0.023 39.033 39.000 0.017 0.000 1.033 64 F HN 0.616 nan 8.300 nan 0.000 0.478 65 S N -1.609 114.182 115.700 0.152 0.000 2.556 65 S HA 0.567 5.036 4.470 -0.003 0.000 0.280 65 S C -0.279 174.438 174.600 0.195 0.000 1.141 65 S CA -0.306 57.947 58.200 0.088 0.000 0.883 65 S CB 1.064 64.279 63.200 0.024 0.000 1.103 65 S HN 0.493 nan 8.310 nan 0.000 0.453 66 A N 2.558 125.497 122.820 0.199 0.000 2.337 66 A HA 0.658 4.976 4.320 -0.003 0.000 0.227 66 A C 1.440 179.207 177.584 0.304 0.000 1.259 66 A CA 0.873 53.109 52.037 0.333 0.000 0.870 66 A CB -1.325 17.838 19.000 0.272 0.000 0.927 66 A HN 2.291 nan 8.150 nan 0.000 0.497 67 G N -0.479 108.459 108.800 0.230 0.000 2.553 67 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.242 67 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.242 67 G C -0.037 174.949 174.900 0.142 0.000 1.277 67 G CA -0.191 45.041 45.100 0.220 0.000 0.910 67 G HN 1.033 nan 8.290 nan 0.000 0.576 68 F N 1.951 121.876 119.950 -0.042 0.000 2.623 68 F HA 0.304 4.829 4.527 -0.003 0.000 0.386 68 F C 0.928 176.479 175.800 -0.415 0.000 1.068 68 F CA 0.896 58.725 58.000 -0.286 0.000 1.265 68 F CB 0.553 39.241 39.000 -0.521 0.000 1.026 68 F HN 0.487 nan 8.300 nan 0.000 0.568 69 D N 6.149 126.132 120.400 -0.695 0.000 2.374 69 D HA 0.031 4.669 4.640 -0.003 0.000 0.240 69 D C 0.223 176.316 176.300 -0.345 0.000 1.229 69 D CA 0.071 53.834 54.000 -0.396 0.000 0.895 69 D CB -0.077 40.532 40.800 -0.317 0.000 1.046 69 D HN 0.400 nan 8.370 nan 0.000 0.498 70 F N 1.288 121.317 119.950 0.133 0.000 2.773 70 F HA 0.062 4.587 4.527 -0.002 0.000 0.304 70 F C 1.347 177.258 175.800 0.184 0.000 1.129 70 F CA -0.047 58.066 58.000 0.189 0.000 1.378 70 F CB -0.253 38.758 39.000 0.017 0.000 1.095 70 F HN 0.106 nan 8.300 nan 0.000 0.565 71 T N 1.737 116.423 114.554 0.221 0.000 2.871 71 T HA -0.059 4.289 4.350 -0.003 0.000 0.296 71 T C 0.273 175.073 174.700 0.167 0.000 0.998 71 T CA 0.176 62.373 62.100 0.162 0.000 1.162 71 T CB 0.054 68.963 68.868 0.069 0.000 0.947 71 T HN 0.235 nan 8.240 nan 0.000 0.536 72 D N 0.843 121.336 120.400 0.155 0.000 2.837 72 D HA -0.218 4.421 4.640 -0.003 0.000 0.230 72 D C 0.751 177.107 176.300 0.094 0.000 1.152 72 D CA 1.025 55.070 54.000 0.075 0.000 0.736 72 D CB -1.473 39.348 40.800 0.036 0.000 1.084 72 D HN 0.969 nan 8.370 nan 0.000 0.429 73 Y N 0.101 120.473 120.300 0.120 0.000 2.421 73 Y HA -0.116 4.433 4.550 -0.003 0.000 0.292 73 Y C 2.042 177.997 175.900 0.092 0.000 1.136 73 Y CA 1.318 59.515 58.100 0.162 0.000 1.255 73 Y CB -0.177 38.453 38.460 0.283 0.000 0.991 73 Y HN 0.074 nan 8.280 nan 0.000 0.552 74 E N 1.037 120.740 120.200 -0.827 0.000 2.204 74 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 74 E C 1.521 177.970 176.600 -0.252 0.000 0.990 74 E CA 1.695 57.702 56.400 -0.655 0.000 0.821 74 E CB -0.913 28.461 29.700 -0.542 0.000 0.750 74 E HN 0.678 nan 8.360 nan 0.000 0.477 75 T N -1.536 112.932 114.554 -0.144 0.000 3.107 75 T HA 0.063 4.411 4.350 -0.003 0.000 0.249 75 T C 0.700 175.395 174.700 -0.008 0.000 1.096 75 T CA -0.307 61.758 62.100 -0.058 0.000 1.012 75 T CB 0.211 69.057 68.868 -0.036 0.000 0.977 75 T HN -0.087 nan 8.240 nan 0.000 0.527 76 Q N 2.629 122.440 119.800 0.018 0.000 2.241 76 Q HA 0.445 4.783 4.340 -0.003 0.000 0.254 76 Q C 0.153 176.200 176.000 0.078 0.000 0.917 76 Q CA -0.273 55.578 55.803 0.080 0.000 0.919 76 Q CB 1.935 30.772 28.738 0.164 0.000 1.237 76 Q HN 0.581 nan 8.270 nan 0.000 0.434 77 S N 0.575 116.322 115.700 0.079 0.000 2.600 77 S HA 0.059 4.527 4.470 -0.003 0.000 0.265 77 S C 1.019 175.691 174.600 0.121 0.000 1.325 77 S CA -0.456 57.792 58.200 0.080 0.000 1.002 77 S CB 1.176 64.415 63.200 0.065 0.000 0.921 77 S HN 0.723 nan 8.310 nan 0.000 0.554 78 E N 1.389 121.663 120.200 0.124 0.000 2.118 78 E HA -0.097 4.252 4.350 -0.003 0.000 0.195 78 E C 2.036 178.733 176.600 0.161 0.000 0.992 78 E CA 1.302 57.806 56.400 0.172 0.000 0.804 78 E CB -0.936 28.862 29.700 0.163 0.000 0.741 78 E HN 0.902 nan 8.360 nan 0.000 0.458 79 G N 0.710 109.577 108.800 0.113 0.000 2.418 79 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 79 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 79 G C 1.178 176.143 174.900 0.107 0.000 1.158 79 G CA 0.988 46.144 45.100 0.092 0.000 0.771 79 G HN 0.221 nan 8.290 nan 0.000 0.545 80 D N 0.624 121.093 120.400 0.116 0.000 2.123 80 D HA -0.087 4.551 4.640 -0.003 0.000 0.196 80 D C 2.647 179.060 176.300 0.188 0.000 0.992 80 D CA 0.620 54.697 54.000 0.130 0.000 0.833 80 D CB -0.285 40.588 40.800 0.121 0.000 0.954 80 D HN 0.310 nan 8.370 nan 0.000 0.455 81 L N 0.098 121.458 121.223 0.229 0.000 2.056 81 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 81 L C 2.439 179.456 176.870 0.244 0.000 1.078 81 L CA 0.344 55.362 54.840 0.297 0.000 0.749 81 L CB -0.377 41.861 42.059 0.299 0.000 0.901 81 L HN 0.065 nan 8.230 nan 0.000 0.433 82 L N 0.074 121.406 121.223 0.182 0.000 1.989 82 L HA -0.231 4.107 4.340 -0.003 0.000 0.211 82 L C 2.383 179.309 176.870 0.094 0.000 1.071 82 L CA 1.716 56.610 54.840 0.090 0.000 0.749 82 L CB -0.623 41.461 42.059 0.041 0.000 0.890 82 L HN 0.127 nan 8.230 nan 0.000 0.431 83 L N -0.167 121.118 121.223 0.103 0.000 2.013 83 L HA -0.233 4.106 4.340 -0.003 0.000 0.212 83 L C 2.690 179.630 176.870 0.117 0.000 1.073 83 L CA 1.881 56.775 54.840 0.090 0.000 0.753 83 L CB -0.666 41.441 42.059 0.079 0.000 0.890 83 L HN 0.280 nan 8.230 nan 0.000 0.432 84 R N -1.575 119.034 120.500 0.181 0.000 2.096 84 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 84 R C 2.177 178.641 176.300 0.273 0.000 1.127 84 R CA 1.625 57.864 56.100 0.232 0.000 0.968 84 R CB -0.349 30.148 30.300 0.329 0.000 0.861 84 R HN 0.362 nan 8.270 nan 0.000 0.440 85 M N 0.108 119.866 119.600 0.264 0.000 2.132 85 M HA -0.116 4.362 4.480 -0.003 0.000 0.263 85 M C 2.341 178.705 176.300 0.107 0.000 1.065 85 M CA 1.344 56.751 55.300 0.179 0.000 1.122 85 M CB -0.551 32.105 32.600 0.093 0.000 1.365 85 M HN 0.002 nan 8.290 nan 0.000 0.411 86 V N 0.366 120.326 119.914 0.076 0.000 2.343 86 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 86 V C 2.599 178.724 176.094 0.050 0.000 1.051 86 V CA 1.528 63.856 62.300 0.046 0.000 1.036 86 V CB -0.673 31.169 31.823 0.031 0.000 0.654 86 V HN 0.378 nan 8.190 nan 0.000 0.451 87 R N -0.327 120.212 120.500 0.064 0.000 2.096 87 R HA -0.010 4.328 4.340 -0.003 0.000 0.235 87 R C 2.135 178.466 176.300 0.052 0.000 1.127 87 R CA 1.368 57.499 56.100 0.051 0.000 0.968 87 R CB -0.827 29.503 30.300 0.051 0.000 0.861 87 R HN 0.472 nan 8.270 nan 0.000 0.440 88 I N 0.734 121.351 120.570 0.079 0.000 2.179 88 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 88 I C 2.451 178.602 176.117 0.057 0.000 1.088 88 I CA 1.449 62.797 61.300 0.080 0.000 1.357 88 I CB -0.221 37.860 38.000 0.136 0.000 1.051 88 I HN 0.103 nan 8.210 nan 0.000 0.409 89 E N 1.079 121.311 120.200 0.054 0.000 2.106 89 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 89 E C 2.188 178.800 176.600 0.020 0.000 0.984 89 E CA 1.497 57.919 56.400 0.037 0.000 0.806 89 E CB -0.162 29.558 29.700 0.032 0.000 0.750 89 E HN 0.348 nan 8.360 nan 0.000 0.458 90 M N -0.343 119.267 119.600 0.018 0.000 2.117 90 M HA -0.121 4.357 4.480 -0.003 0.000 0.262 90 M C 2.160 178.458 176.300 -0.005 0.000 1.065 90 M CA 1.148 56.451 55.300 0.005 0.000 1.114 90 M CB -0.323 32.281 32.600 0.006 0.000 1.361 90 M HN 0.243 nan 8.290 nan 0.000 0.408 91 L N 0.870 122.093 121.223 0.001 0.000 2.017 91 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 91 L C 2.079 178.928 176.870 -0.034 0.000 1.073 91 L CA 1.831 56.663 54.840 -0.014 0.000 0.745 91 L CB -0.633 41.423 42.059 -0.005 0.000 0.894 91 L HN 0.240 nan 8.230 nan 0.000 0.432 92 L N -0.875 120.336 121.223 -0.019 0.000 2.079 92 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 92 L C 2.669 179.519 176.870 -0.034 0.000 1.081 92 L CA 1.565 56.388 54.840 -0.028 0.000 0.752 92 L CB -0.668 41.398 42.059 0.011 0.000 0.896 92 L HN 0.437 nan 8.230 nan 0.000 0.433 93 Q N -0.491 119.296 119.800 -0.022 0.000 2.123 93 Q HA -0.145 4.193 4.340 -0.003 0.000 0.199 93 Q C 2.368 178.345 176.000 -0.038 0.000 0.966 93 Q CA 0.980 56.766 55.803 -0.028 0.000 0.845 93 Q CB 0.020 28.746 28.738 -0.020 0.000 0.907 93 Q HN 0.416 nan 8.270 nan 0.000 0.439 94 R N -0.139 120.337 120.500 -0.039 0.000 2.081 94 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 94 R C 2.293 178.576 176.300 -0.028 0.000 1.131 94 R CA 1.271 57.346 56.100 -0.041 0.000 0.960 94 R CB -0.254 30.020 30.300 -0.043 0.000 0.856 94 R HN 0.069 nan 8.270 nan 0.000 0.436 95 V N 0.631 120.513 119.914 -0.052 0.000 2.307 95 V HA -0.221 3.897 4.120 -0.003 0.000 0.245 95 V C 2.352 178.408 176.094 -0.064 0.000 1.045 95 V CA 1.987 64.244 62.300 -0.071 0.000 1.024 95 V CB -0.730 30.969 31.823 -0.207 0.000 0.651 95 V HN 0.431 nan 8.190 nan 0.000 0.449 96 A N 0.420 123.196 122.820 -0.072 0.000 1.933 96 A HA -0.066 4.253 4.320 -0.003 0.000 0.218 96 A C 2.150 179.696 177.584 -0.063 0.000 1.175 96 A CA 1.844 53.837 52.037 -0.074 0.000 0.628 96 A CB -0.879 18.084 19.000 -0.063 0.000 0.814 96 A HN 0.587 nan 8.150 nan 0.000 0.444 97 G N -0.829 107.948 108.800 -0.039 0.000 3.233 97 G HA2 0.297 4.255 3.960 -0.003 0.000 0.227 97 G HA3 0.297 4.255 3.960 -0.003 0.000 0.227 97 G C 0.516 175.439 174.900 0.038 0.000 1.175 97 G CA 0.606 45.697 45.100 -0.014 0.000 0.781 97 G HN 0.419 nan 8.290 nan 0.000 0.542 98 S N 0.967 116.695 115.700 0.047 0.000 2.546 98 S HA 0.181 4.649 4.470 -0.003 0.000 0.290 98 S C -0.752 173.958 174.600 0.184 0.000 1.290 98 S CA -0.863 57.403 58.200 0.110 0.000 1.069 98 S CB 1.359 64.612 63.200 0.090 0.000 0.846 98 S HN 0.049 nan 8.310 nan 0.000 0.495 99 P HA 0.028 nan 4.420 nan 0.000 0.223 99 P C -0.072 177.244 177.300 0.027 0.000 1.151 99 P CA 0.479 63.611 63.100 0.052 0.000 0.787 99 P CB 0.044 31.688 31.700 -0.093 0.000 0.788 100 S N 0.310 116.048 115.700 0.064 0.000 2.576 100 S HA 0.195 4.663 4.470 -0.003 0.000 0.276 100 S C 0.185 174.886 174.600 0.167 0.000 1.339 100 S CA -0.538 57.688 58.200 0.044 0.000 1.039 100 S CB 0.073 63.272 63.200 -0.001 0.000 0.902 100 S HN -0.047 nan 8.310 nan 0.000 0.516 101 L N 3.308 124.591 121.223 0.101 0.000 2.461 101 L HA 0.308 4.647 4.340 -0.003 0.000 0.272 101 L C 0.431 177.249 176.870 -0.087 0.000 1.197 101 L CA 0.745 55.541 54.840 -0.074 0.000 0.836 101 L CB 0.187 42.089 42.059 -0.262 0.000 1.105 101 L HN 0.833 nan 8.230 nan 0.000 0.477 102 T N 3.443 117.921 114.554 -0.127 0.000 2.861 102 T HA 0.653 5.002 4.350 -0.003 0.000 0.287 102 T C -0.870 173.840 174.700 0.018 0.000 1.003 102 T CA -0.758 61.357 62.100 0.025 0.000 0.977 102 T CB 1.500 70.408 68.868 0.066 0.000 0.996 102 T HN 0.620 nan 8.240 nan 0.000 0.448 103 L N 2.064 123.375 121.223 0.146 0.000 2.410 103 L HA 0.906 5.245 4.340 -0.003 0.000 0.270 103 L C -1.030 175.969 176.870 0.214 0.000 0.983 103 L CA -0.711 54.226 54.840 0.162 0.000 0.822 103 L CB 1.622 43.782 42.059 0.168 0.000 1.285 103 L HN 1.138 nan 8.230 nan 0.000 0.409 104 A N 5.537 128.397 122.820 0.068 0.000 2.386 104 A HA 0.870 5.188 4.320 -0.003 0.000 0.311 104 A C -1.634 176.004 177.584 0.090 0.000 1.068 104 A CA -0.495 51.599 52.037 0.094 0.000 0.743 104 A CB 1.308 20.190 19.000 -0.195 0.000 1.258 104 A HN 0.693 nan 8.150 nan 0.000 0.429 105 L N 1.999 123.289 121.223 0.110 0.000 2.415 105 L HA 0.668 5.007 4.340 -0.003 0.000 0.268 105 L C 0.191 177.084 176.870 0.038 0.000 0.984 105 L CA -0.369 54.284 54.840 -0.312 0.000 0.853 105 L CB 1.723 43.098 42.059 -1.140 0.000 1.215 105 L HN 0.824 nan 8.230 nan 0.000 0.419 106 A N 2.772 125.700 122.820 0.180 0.000 2.340 106 A HA 0.915 5.233 4.320 -0.003 0.000 0.331 106 A C -0.909 176.962 177.584 0.479 0.000 1.140 106 A CA -0.391 51.748 52.037 0.169 0.000 0.801 106 A CB 0.960 19.623 19.000 -0.562 0.000 1.234 106 A HN 0.824 nan 8.150 nan 0.000 0.469 107 H N -0.566 118.653 119.070 0.249 0.000 2.966 107 H HA 0.727 5.281 4.556 -0.003 0.000 0.330 107 H C 0.332 175.658 175.328 -0.004 0.000 1.292 107 H CA -0.388 55.746 56.048 0.145 0.000 1.127 107 H CB 0.502 30.389 29.762 0.208 0.000 1.863 107 H HN 2.067 nan 8.280 nan 0.000 0.543 108 G N 0.850 109.595 108.800 -0.091 0.000 2.598 108 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.269 108 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.269 108 G C -0.665 174.054 174.900 -0.301 0.000 1.289 108 G CA 0.062 45.057 45.100 -0.175 0.000 0.926 108 G HN 0.863 nan 8.290 nan 0.000 0.567 109 R N 0.969 121.316 120.500 -0.254 0.000 2.294 109 R HA 0.475 4.813 4.340 -0.003 0.000 0.319 109 R C -0.283 175.742 176.300 -0.458 0.000 0.984 109 R CA -0.656 55.208 56.100 -0.392 0.000 0.861 109 R CB 0.917 31.098 30.300 -0.199 0.000 1.104 109 R HN 0.544 nan 8.270 nan 0.000 0.451 110 N N 2.990 121.233 118.700 -0.763 0.000 2.269 110 N HA 0.459 5.198 4.740 -0.003 0.000 0.304 110 N C -1.254 173.853 175.510 -0.672 0.000 1.072 110 N CA -0.353 52.413 53.050 -0.473 0.000 0.802 110 N CB 1.950 40.261 38.487 -0.293 0.000 1.348 110 N HN 0.233 nan 8.380 nan 0.000 0.484 111 F N -0.282 119.718 119.950 0.084 0.000 2.588 111 F HA 0.519 5.045 4.527 -0.003 0.000 0.310 111 F C 1.214 177.107 175.800 0.154 0.000 1.082 111 F CA -0.193 57.873 58.000 0.109 0.000 0.929 111 F CB 1.672 40.749 39.000 0.129 0.000 1.254 111 F HN 0.661 nan 8.300 nan 0.000 0.455 112 G N 1.571 110.572 108.800 0.335 0.000 2.651 112 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.315 112 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.315 112 G C 1.271 176.301 174.900 0.217 0.000 1.258 112 G CA 0.914 46.168 45.100 0.257 0.000 1.002 112 G HN 1.395 nan 8.290 nan 0.000 0.551 113 A N -0.123 122.833 122.820 0.227 0.000 2.032 113 A HA 0.167 4.485 4.320 -0.003 0.000 0.221 113 A C 2.922 180.643 177.584 0.228 0.000 1.165 113 A CA 2.663 54.822 52.037 0.202 0.000 0.645 113 A CB -1.162 17.960 19.000 0.202 0.000 0.807 113 A HN 2.154 nan 8.150 nan 0.000 0.453 114 G N -0.547 108.412 108.800 0.265 0.000 2.421 114 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.216 114 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.216 114 G C 1.474 176.632 174.900 0.431 0.000 1.171 114 G CA 1.274 46.581 45.100 0.345 0.000 0.775 114 G HN 0.354 nan 8.290 nan 0.000 0.543 115 V N 1.293 121.404 119.914 0.328 0.000 2.515 115 V HA -0.111 4.007 4.120 -0.003 0.000 0.250 115 V C 2.455 178.776 176.094 0.380 0.000 1.058 115 V CA 1.928 64.444 62.300 0.360 0.000 1.064 115 V CB -0.317 31.645 31.823 0.231 0.000 0.675 115 V HN 0.283 nan 8.190 nan 0.000 0.461 116 D N 0.004 120.562 120.400 0.264 0.000 2.144 116 D HA -0.126 4.512 4.640 -0.003 0.000 0.200 116 D C 2.016 178.425 176.300 0.181 0.000 0.978 116 D CA 1.003 55.129 54.000 0.210 0.000 0.833 116 D CB -0.112 40.776 40.800 0.146 0.000 0.961 116 D HN 0.353 nan 8.370 nan 0.000 0.470 117 L N 0.291 121.640 121.223 0.211 0.000 2.017 117 L HA -0.130 4.209 4.340 -0.003 0.000 0.208 117 L C 2.152 179.092 176.870 0.118 0.000 1.073 117 L CA 1.381 56.306 54.840 0.141 0.000 0.745 117 L CB -0.852 41.344 42.059 0.229 0.000 0.894 117 L HN -0.088 nan 8.230 nan 0.000 0.432 118 F N 0.469 120.447 119.950 0.046 0.000 2.091 118 F HA -0.256 4.269 4.527 -0.002 0.000 0.299 118 F C 2.297 177.977 175.800 -0.201 0.000 1.103 118 F CA 1.821 59.672 58.000 -0.249 0.000 1.228 118 F CB -0.643 38.134 39.000 -0.371 0.000 0.984 118 F HN 0.170 nan 8.300 nan 0.000 0.477 119 A N 0.006 122.849 122.820 0.039 0.000 2.015 119 A HA 0.027 4.345 4.320 -0.003 0.000 0.219 119 A C 2.309 179.832 177.584 -0.102 0.000 1.163 119 A CA 1.364 53.397 52.037 -0.007 0.000 0.646 119 A CB -1.427 17.825 19.000 0.419 0.000 0.806 119 A HN 0.479 nan 8.150 nan 0.000 0.448 120 A N -1.201 121.566 122.820 -0.088 0.000 2.067 120 A HA 0.058 4.376 4.320 -0.003 0.000 0.219 120 A C 1.148 178.626 177.584 -0.177 0.000 1.158 120 A CA 0.819 52.788 52.037 -0.112 0.000 0.661 120 A CB -0.905 18.027 19.000 -0.113 0.000 0.801 120 A HN 0.516 nan 8.150 nan 0.000 0.452 121 C N 0.389 119.536 119.300 -0.254 0.000 2.539 121 C HA 0.332 4.790 4.460 -0.003 0.000 0.392 121 C C 1.717 176.571 174.990 -0.226 0.000 1.269 121 C CA -0.786 58.097 59.018 -0.224 0.000 2.250 121 C CB 0.918 28.524 27.740 -0.224 0.000 2.584 121 C HN 0.471 nan 8.230 nan 0.000 0.589 122 K N 0.918 121.235 120.400 -0.139 0.000 2.076 122 K HA -0.019 4.299 4.320 -0.003 0.000 0.204 122 K C -0.042 176.629 176.600 0.120 0.000 1.051 122 K CA 1.143 57.393 56.287 -0.062 0.000 0.949 122 K CB -0.023 32.411 32.500 -0.110 0.000 0.726 122 K HN 0.670 nan 8.250 nan 0.000 0.443 123 W N 2.213 123.371 121.300 -0.237 0.000 2.314 123 W HA 0.363 5.022 4.660 -0.001 0.000 0.310 123 W C -0.112 176.179 176.519 -0.379 0.000 1.075 123 W CA -0.811 56.380 57.345 -0.257 0.000 1.253 123 W CB 0.578 30.000 29.460 -0.063 0.000 1.238 123 W HN -0.156 nan 8.180 nan 0.000 0.440 124 R N 3.132 123.353 120.500 -0.464 0.000 2.476 124 R HA 0.519 4.857 4.340 -0.003 0.000 0.305 124 R C -1.396 174.595 176.300 -0.514 0.000 0.965 124 R CA -0.793 54.906 56.100 -0.669 0.000 0.867 124 R CB 1.770 31.436 30.300 -1.056 0.000 1.176 124 R HN 0.363 nan 8.270 nan 0.000 0.447 125 Y N 1.038 121.348 120.300 0.017 0.000 2.536 125 Y HA 0.562 5.110 4.550 -0.003 0.000 0.347 125 Y C 0.088 176.179 175.900 0.318 0.000 1.000 125 Y CA -0.714 57.468 58.100 0.136 0.000 1.051 125 Y CB 2.007 40.469 38.460 0.004 0.000 1.259 125 Y HN 0.659 nan 8.280 nan 0.000 0.468 126 C N -1.222 118.391 119.300 0.521 0.000 3.090 126 C HA 0.836 5.294 4.460 -0.003 0.000 0.305 126 C C 0.128 175.412 174.990 0.490 0.000 1.292 126 C CA -0.858 58.450 59.018 0.483 0.000 1.482 126 C CB 0.898 28.877 27.740 0.398 0.000 1.897 126 C HN 1.001 nan 8.230 nan 0.000 0.469 127 T N -0.981 113.845 114.554 0.453 0.000 2.856 127 T HA 0.376 4.724 4.350 -0.003 0.000 0.306 127 T C -1.672 173.134 174.700 0.176 0.000 1.062 127 T CA -0.471 61.793 62.100 0.274 0.000 1.083 127 T CB 0.220 69.192 68.868 0.172 0.000 0.984 127 T HN 0.635 nan 8.240 nan 0.000 0.542 128 P HA -0.060 nan 4.420 nan 0.000 0.219 128 P C 0.974 178.311 177.300 0.061 0.000 1.146 128 P CA 1.056 64.213 63.100 0.095 0.000 0.808 128 P CB 0.060 31.800 31.700 0.067 0.000 0.779 129 E N -1.051 119.170 120.200 0.036 0.000 2.463 129 E HA 0.245 4.594 4.350 -0.003 0.000 0.193 129 E C 0.496 177.061 176.600 -0.058 0.000 1.041 129 E CA -0.354 56.045 56.400 -0.001 0.000 0.879 129 E CB 0.121 29.821 29.700 -0.001 0.000 0.997 129 E HN 0.149 nan 8.360 nan 0.000 0.478 130 A N 1.342 124.117 122.820 -0.075 0.000 2.462 130 A HA 0.497 4.815 4.320 -0.003 0.000 0.243 130 A C 0.539 177.846 177.584 -0.462 0.000 1.076 130 A CA 0.352 52.223 52.037 -0.277 0.000 0.773 130 A CB 0.662 19.493 19.000 -0.281 0.000 1.010 130 A HN 0.196 nan 8.150 nan 0.000 0.493 131 G N -0.295 108.068 108.800 -0.729 0.000 2.533 131 G HA2 0.699 4.657 3.960 -0.003 0.000 0.304 131 G HA3 0.699 4.657 3.960 -0.003 0.000 0.304 131 G C -1.249 172.887 174.900 -1.273 0.000 1.263 131 G CA -0.564 44.070 45.100 -0.777 0.000 0.964 131 G HN 0.484 nan 8.290 nan 0.000 0.479 132 F N -0.450 119.063 119.950 -0.729 0.000 2.578 132 F HA 0.749 5.274 4.527 -0.003 0.000 0.311 132 F C 0.208 175.536 175.800 -0.786 0.000 1.094 132 F CA -0.903 56.559 58.000 -0.897 0.000 0.923 132 F CB 2.921 41.121 39.000 -1.333 0.000 1.230 132 F HN 0.374 nan 8.300 nan 0.000 0.450 133 R N 2.906 123.205 120.500 -0.335 0.000 2.535 133 R HA 0.581 4.919 4.340 -0.003 0.000 0.274 133 R C -1.937 174.405 176.300 0.070 0.000 1.090 133 R CA -0.629 55.436 56.100 -0.059 0.000 0.930 133 R CB 1.825 32.182 30.300 0.095 0.000 1.223 133 R HN 0.859 nan 8.270 nan 0.000 0.441 134 M N 6.358 125.984 119.600 0.043 0.000 2.065 134 M HA 0.307 4.785 4.480 -0.003 0.000 0.332 134 M C -1.787 174.514 176.300 0.002 0.000 0.988 134 M CA -1.541 53.764 55.300 0.008 0.000 0.944 134 M CB 1.959 34.475 32.600 -0.141 0.000 1.357 134 M HN 0.320 nan 8.290 nan 0.000 0.388 135 P HA 0.190 nan 4.420 nan 0.000 0.267 135 P C 1.152 178.284 177.300 -0.280 0.000 1.289 135 P CA 0.225 63.309 63.100 -0.025 0.000 0.866 135 P CB 0.330 32.107 31.700 0.128 0.000 1.309 136 G N 1.063 109.652 108.800 -0.351 0.000 2.448 136 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.219 136 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 136 G C 1.398 175.736 174.900 -0.937 0.000 1.127 136 G CA 0.356 44.937 45.100 -0.865 0.000 0.766 136 G HN 0.238 nan 8.290 nan 0.000 0.552 137 L N -0.019 120.927 121.223 -0.462 0.000 2.265 137 L HA -0.035 4.303 4.340 -0.003 0.000 0.215 137 L C 2.770 179.478 176.870 -0.271 0.000 1.117 137 L CA 0.690 55.343 54.840 -0.311 0.000 0.782 137 L CB -0.177 41.778 42.059 -0.172 0.000 0.914 137 L HN 0.029 nan 8.230 nan 0.000 0.441 138 K N 0.549 120.775 120.400 -0.289 0.000 2.211 138 K HA -0.156 4.163 4.320 -0.003 0.000 0.204 138 K C 1.419 177.977 176.600 -0.069 0.000 1.047 138 K CA 1.434 57.637 56.287 -0.141 0.000 0.935 138 K CB -0.241 32.209 32.500 -0.084 0.000 0.728 138 K HN 0.486 nan 8.250 nan 0.000 0.452 139 F N -2.288 117.532 119.950 -0.216 0.000 2.668 139 F HA 0.472 4.997 4.527 -0.003 0.000 0.301 139 F C 0.818 176.627 175.800 0.015 0.000 1.106 139 F CA -0.154 57.756 58.000 -0.150 0.000 1.289 139 F CB 0.153 38.975 39.000 -0.298 0.000 1.006 139 F HN 0.031 nan 8.300 nan 0.000 0.535 140 G N 1.209 109.949 108.800 -0.099 0.000 2.141 140 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.242 140 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.242 140 G C -0.366 174.508 174.900 -0.044 0.000 0.982 140 G CA 0.060 45.156 45.100 -0.007 0.000 0.662 140 G HN 0.509 nan 8.290 nan 0.000 0.527 141 L N 1.279 122.365 121.223 -0.230 0.000 2.331 141 L HA 0.647 4.986 4.340 -0.003 0.000 0.278 141 L C 0.350 177.109 176.870 -0.184 0.000 1.106 141 L CA -0.419 54.312 54.840 -0.182 0.000 0.824 141 L CB 1.664 43.547 42.059 -0.293 0.000 1.142 141 L HN 0.106 nan 8.230 nan 0.000 0.443 142 V N 7.028 126.868 119.914 -0.123 0.000 2.250 142 V HA 0.390 4.508 4.120 -0.003 0.000 0.268 142 V C -0.546 175.512 176.094 -0.060 0.000 1.043 142 V CA -0.436 61.809 62.300 -0.092 0.000 0.814 142 V CB 0.766 32.542 31.823 -0.077 0.000 1.072 142 V HN 0.598 nan 8.190 nan 0.000 0.451 143 L N 3.459 124.653 121.223 -0.048 0.000 2.409 143 L HA 0.884 5.222 4.340 -0.003 0.000 0.272 143 L C 0.762 177.641 176.870 0.014 0.000 0.980 143 L CA 1.006 55.843 54.840 -0.006 0.000 0.826 143 L CB 1.837 43.904 42.059 0.014 0.000 1.268 143 L HN 0.645 nan 8.230 nan 0.000 0.407 144 G N 2.292 111.119 108.800 0.045 0.000 2.168 144 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.263 144 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.263 144 G C 0.753 175.716 174.900 0.105 0.000 0.977 144 G CA 0.912 46.062 45.100 0.083 0.000 0.659 144 G HN 0.740 nan 8.290 nan 0.000 0.533 145 T N 0.123 114.712 114.554 0.059 0.000 2.652 145 T HA -0.117 4.232 4.350 -0.003 0.000 0.267 145 T C 2.381 177.128 174.700 0.078 0.000 1.039 145 T CA 1.641 63.779 62.100 0.062 0.000 1.153 145 T CB -0.178 68.691 68.868 0.003 0.000 0.863 145 T HN 0.550 nan 8.240 nan 0.000 0.428 146 R N 0.465 120.972 120.500 0.012 0.000 2.090 146 R HA 0.105 4.443 4.340 -0.003 0.000 0.228 146 R C 2.837 179.179 176.300 0.070 0.000 1.110 146 R CA 0.852 56.901 56.100 -0.084 0.000 0.973 146 R CB -0.154 29.898 30.300 -0.414 0.000 0.869 146 R HN 0.334 nan 8.270 nan 0.000 0.440 147 R N -0.327 120.292 120.500 0.198 0.000 2.081 147 R HA -0.147 4.192 4.340 -0.003 0.000 0.235 147 R C 2.079 178.496 176.300 0.195 0.000 1.131 147 R CA 1.473 57.702 56.100 0.214 0.000 0.960 147 R CB -0.349 30.060 30.300 0.181 0.000 0.856 147 R HN 0.152 nan 8.270 nan 0.000 0.436 148 F N 1.850 121.834 119.950 0.057 0.000 2.134 148 F HA -0.160 4.365 4.527 -0.003 0.000 0.299 148 F C 2.589 178.385 175.800 -0.007 0.000 1.097 148 F CA 1.419 59.442 58.000 0.038 0.000 1.264 148 F CB -0.262 38.731 39.000 -0.012 0.000 1.001 148 F HN -0.158 nan 8.300 nan 0.000 0.479 149 R N 0.452 120.926 120.500 -0.043 0.000 2.096 149 R HA -0.207 4.132 4.340 -0.003 0.000 0.240 149 R C 1.776 177.989 176.300 -0.145 0.000 1.139 149 R CA 2.312 58.328 56.100 -0.141 0.000 0.952 149 R CB -0.798 29.461 30.300 -0.068 0.000 0.854 149 R HN 0.220 nan 8.270 nan 0.000 0.436 150 D N 0.317 120.684 120.400 -0.056 0.000 2.182 150 D HA -0.134 4.504 4.640 -0.003 0.000 0.201 150 D C 1.902 178.157 176.300 -0.075 0.000 0.986 150 D CA 1.243 55.228 54.000 -0.025 0.000 0.847 150 D CB -0.083 40.761 40.800 0.074 0.000 0.942 150 D HN 0.387 nan 8.370 nan 0.000 0.467 151 I N 0.161 120.662 120.570 -0.115 0.000 2.206 151 I HA -0.164 4.005 4.170 -0.003 0.000 0.239 151 I C 2.304 178.295 176.117 -0.210 0.000 1.078 151 I CA 0.819 62.038 61.300 -0.134 0.000 1.367 151 I CB -0.144 37.820 38.000 -0.061 0.000 1.078 151 I HN -0.052 nan 8.210 nan 0.000 0.413 152 V N -1.333 118.347 119.914 -0.390 0.000 3.608 152 V HA 0.514 4.632 4.120 -0.003 0.000 0.269 152 V C 0.811 176.732 176.094 -0.289 0.000 1.245 152 V CA 0.213 62.273 62.300 -0.401 0.000 1.138 152 V CB -0.891 30.518 31.823 -0.690 0.000 0.841 152 V HN 0.557 nan 8.190 nan 0.000 0.451 153 G N -0.615 108.040 108.800 -0.242 0.000 2.690 153 G HA2 0.230 4.189 3.960 -0.003 0.000 0.686 153 G HA3 0.230 4.189 3.960 -0.003 0.000 0.686 153 G C 0.495 175.301 174.900 -0.157 0.000 1.277 153 G CA -0.351 44.651 45.100 -0.163 0.000 0.799 153 G HN 1.274 nan 8.290 nan 0.000 0.613 154 A N 0.109 122.865 122.820 -0.107 0.000 1.972 154 A HA 0.084 4.402 4.320 -0.003 0.000 0.219 154 A C 1.964 179.502 177.584 -0.077 0.000 1.169 154 A CA 2.595 54.581 52.037 -0.085 0.000 0.635 154 A CB -0.453 18.509 19.000 -0.065 0.000 0.810 154 A HN 0.918 nan 8.150 nan 0.000 0.446 155 D N -1.027 119.326 120.400 -0.079 0.000 2.078 155 D HA -0.142 4.496 4.640 -0.003 0.000 0.193 155 D C 2.241 178.494 176.300 -0.079 0.000 0.990 155 D CA 1.327 55.286 54.000 -0.068 0.000 0.827 155 D CB -0.038 40.724 40.800 -0.063 0.000 0.975 155 D HN 0.266 nan 8.370 nan 0.000 0.451 156 Q N -0.262 119.468 119.800 -0.116 0.000 2.119 156 Q HA -0.040 4.298 4.340 -0.003 0.000 0.201 156 Q C 2.114 178.044 176.000 -0.117 0.000 0.972 156 Q CA 1.119 56.838 55.803 -0.139 0.000 0.847 156 Q CB -0.353 28.261 28.738 -0.207 0.000 0.903 156 Q HN 0.316 nan 8.270 nan 0.000 0.433 157 A N 0.778 123.520 122.820 -0.130 0.000 1.902 157 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 157 A C 2.115 179.729 177.584 0.051 0.000 1.181 157 A CA 1.303 53.348 52.037 0.014 0.000 0.623 157 A CB -0.627 18.356 19.000 -0.028 0.000 0.818 157 A HN 0.342 nan 8.150 nan 0.000 0.443 158 L N 0.153 121.372 121.223 -0.007 0.000 2.017 158 L HA -0.111 4.228 4.340 -0.003 0.000 0.208 158 L C 2.514 179.381 176.870 -0.006 0.000 1.073 158 L CA 2.599 57.435 54.840 -0.008 0.000 0.745 158 L CB -0.792 41.254 42.059 -0.021 0.000 0.894 158 L HN 0.312 nan 8.230 nan 0.000 0.432 159 S N -0.052 115.638 115.700 -0.017 0.000 2.359 159 S HA -0.225 4.243 4.470 -0.003 0.000 0.223 159 S C 1.963 176.560 174.600 -0.005 0.000 1.039 159 S CA 2.203 60.393 58.200 -0.016 0.000 1.042 159 S CB -0.575 62.606 63.200 -0.033 0.000 0.915 159 S HN 0.503 nan 8.310 nan 0.000 0.439 160 I N 0.863 121.431 120.570 -0.003 0.000 2.233 160 I HA -0.095 4.074 4.170 -0.003 0.000 0.243 160 I C 2.033 178.151 176.117 0.002 0.000 1.093 160 I CA 1.009 62.308 61.300 -0.002 0.000 1.380 160 I CB -0.261 37.705 38.000 -0.058 0.000 1.067 160 I HN 0.193 nan 8.210 nan 0.000 0.413 161 L N 0.099 121.326 121.223 0.006 0.000 2.179 161 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 161 L C 2.602 179.459 176.870 -0.023 0.000 1.096 161 L CA 1.139 55.963 54.840 -0.027 0.000 0.779 161 L CB -0.999 41.053 42.059 -0.012 0.000 0.922 161 L HN 0.286 nan 8.230 nan 0.000 0.443 162 G N -0.952 107.843 108.800 -0.009 0.000 2.448 162 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.219 162 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.219 162 G C 1.466 176.363 174.900 -0.006 0.000 1.127 162 G CA 0.849 45.942 45.100 -0.011 0.000 0.766 162 G HN 0.359 nan 8.290 nan 0.000 0.552 163 S N -0.208 115.494 115.700 0.004 0.000 2.578 163 S HA 0.505 4.973 4.470 -0.003 0.000 0.231 163 S C 1.272 175.888 174.600 0.026 0.000 0.994 163 S CA 0.339 58.549 58.200 0.016 0.000 0.956 163 S CB 0.630 63.844 63.200 0.024 0.000 0.870 163 S HN 1.140 nan 8.310 nan 0.000 0.494 164 A N 2.627 125.454 122.820 0.012 0.000 2.596 164 A HA -0.260 4.058 4.320 -0.003 0.000 0.300 164 A C 0.610 178.234 177.584 0.067 0.000 1.495 164 A CA 1.117 53.164 52.037 0.016 0.000 0.769 164 A CB -1.681 17.316 19.000 -0.005 0.000 1.047 164 A HN 0.718 nan 8.150 nan 0.000 0.436 165 R N -0.637 119.912 120.500 0.082 0.000 2.573 165 R HA 0.808 5.146 4.340 -0.003 0.000 0.272 165 R C 0.393 176.797 176.300 0.175 0.000 1.009 165 R CA -0.212 55.958 56.100 0.116 0.000 1.059 165 R CB 1.037 31.397 30.300 0.100 0.000 1.112 165 R HN 1.066 nan 8.270 nan 0.000 0.517 166 A N 1.958 124.871 122.820 0.155 0.000 2.406 166 A HA 0.445 4.763 4.320 -0.003 0.000 0.243 166 A C -0.432 177.309 177.584 0.261 0.000 1.082 166 A CA -0.392 51.721 52.037 0.126 0.000 0.786 166 A CB -0.138 18.899 19.000 0.061 0.000 1.029 166 A HN 0.696 nan 8.150 nan 0.000 0.495 167 F N -0.331 119.650 119.950 0.052 0.000 2.608 167 F HA 0.612 5.137 4.527 -0.003 0.000 0.309 167 F C -0.575 175.316 175.800 0.151 0.000 1.103 167 F CA -1.375 56.679 58.000 0.090 0.000 0.954 167 F CB 1.117 40.165 39.000 0.080 0.000 1.267 167 F HN 0.616 nan 8.300 nan 0.000 0.444 168 D N 2.165 122.705 120.400 0.233 0.000 2.506 168 D HA 0.519 5.158 4.640 -0.003 0.000 0.272 168 D C 1.141 177.612 176.300 0.285 0.000 1.214 168 D CA -0.235 53.846 54.000 0.135 0.000 1.067 168 D CB 0.626 41.478 40.800 0.087 0.000 1.117 168 D HN 0.749 nan 8.370 nan 0.000 0.578 169 A N -0.285 122.662 122.820 0.213 0.000 1.902 169 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 169 A C 1.694 179.434 177.584 0.260 0.000 1.181 169 A CA 2.043 54.253 52.037 0.288 0.000 0.623 169 A CB -1.088 18.030 19.000 0.196 0.000 0.818 169 A HN 0.642 nan 8.150 nan 0.000 0.443 170 D N -0.953 119.561 120.400 0.191 0.000 2.097 170 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 170 D C 2.024 178.425 176.300 0.168 0.000 0.989 170 D CA 1.499 55.592 54.000 0.154 0.000 0.827 170 D CB -0.094 40.774 40.800 0.113 0.000 0.966 170 D HN 0.650 nan 8.370 nan 0.000 0.456 171 E N -0.164 120.161 120.200 0.209 0.000 2.072 171 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 171 E C 2.034 178.777 176.600 0.237 0.000 0.985 171 E CA 0.792 57.312 56.400 0.200 0.000 0.801 171 E CB -0.032 29.802 29.700 0.223 0.000 0.750 171 E HN 0.233 nan 8.360 nan 0.000 0.452 172 A N 1.570 124.642 122.820 0.420 0.000 1.908 172 A HA -0.252 4.067 4.320 -0.003 0.000 0.218 172 A C 2.165 179.912 177.584 0.271 0.000 1.181 172 A CA 1.811 54.127 52.037 0.466 0.000 0.627 172 A CB -0.595 18.780 19.000 0.624 0.000 0.818 172 A HN 0.209 nan 8.150 nan 0.000 0.445 173 R N -0.733 119.893 120.500 0.210 0.000 2.066 173 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 173 R C 2.467 178.808 176.300 0.069 0.000 1.131 173 R CA 1.535 57.705 56.100 0.118 0.000 0.955 173 R CB -0.323 30.044 30.300 0.113 0.000 0.851 173 R HN 0.533 nan 8.270 nan 0.000 0.432 174 R N 0.979 121.522 120.500 0.072 0.000 2.103 174 R HA -0.144 4.194 4.340 -0.003 0.000 0.242 174 R C 2.209 178.510 176.300 0.002 0.000 1.142 174 R CA 2.156 58.276 56.100 0.033 0.000 0.960 174 R CB -0.391 29.930 30.300 0.037 0.000 0.858 174 R HN 0.542 nan 8.270 nan 0.000 0.439 175 I N -3.493 117.077 120.570 0.000 0.000 3.793 175 I HA 0.295 4.463 4.170 -0.003 0.000 0.315 175 I C 0.765 176.850 176.117 -0.053 0.000 1.275 175 I CA 0.800 62.066 61.300 -0.057 0.000 1.214 175 I CB 0.426 38.348 38.000 -0.130 0.000 1.018 175 I HN 0.340 nan 8.210 nan 0.000 0.439 176 G N 1.441 110.235 108.800 -0.010 0.000 2.132 176 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.234 176 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.234 176 G C 0.413 175.308 174.900 -0.008 0.000 0.989 176 G CA 0.373 45.451 45.100 -0.037 0.000 0.676 176 G HN 0.501 nan 8.290 nan 0.000 0.522 177 F N 0.993 120.883 119.950 -0.099 0.000 2.293 177 F HA 0.371 4.896 4.527 -0.003 0.000 0.297 177 F C 1.462 177.235 175.800 -0.045 0.000 1.089 177 F CA 1.358 59.322 58.000 -0.061 0.000 1.377 177 F CB 0.296 39.321 39.000 0.041 0.000 1.051 177 F HN 0.530 nan 8.300 nan 0.000 0.511 178 V N -2.032 117.852 119.914 -0.049 0.000 2.715 178 V HA 0.468 4.587 4.120 -0.003 0.000 0.310 178 V C 1.052 177.010 176.094 -0.226 0.000 1.054 178 V CA -0.999 61.201 62.300 -0.166 0.000 0.928 178 V CB 1.720 33.578 31.823 0.059 0.000 1.007 178 V HN 0.092 nan 8.190 nan 0.000 0.437 179 R N 0.739 120.962 120.500 -0.461 0.000 2.083 179 R HA 0.044 4.382 4.340 -0.003 0.000 0.237 179 R C 0.244 176.392 176.300 -0.253 0.000 1.137 179 R CA 2.143 57.944 56.100 -0.498 0.000 0.951 179 R CB 0.067 29.796 30.300 -0.952 0.000 0.851 179 R HN 0.970 nan 8.270 nan 0.000 0.434 180 D N -3.224 117.085 120.400 -0.152 0.000 2.653 180 D HA 0.167 4.805 4.640 -0.003 0.000 0.258 180 D C -1.467 174.988 176.300 0.258 0.000 1.252 180 D CA -0.656 53.417 54.000 0.121 0.000 0.777 180 D CB 1.313 42.259 40.800 0.244 0.000 1.339 180 D HN -0.026 nan 8.370 nan 0.000 0.422 181 C N 1.348 120.791 119.300 0.238 0.000 2.452 181 C HA 0.929 5.387 4.460 -0.003 0.000 0.379 181 C C 0.300 175.462 174.990 0.287 0.000 1.275 181 C CA -0.325 58.857 59.018 0.274 0.000 2.056 181 C CB -0.309 27.552 27.740 0.202 0.000 2.506 181 C HN 0.526 nan 8.230 nan 0.000 0.560 182 A N 2.313 125.346 122.820 0.354 0.000 2.437 182 A HA 0.767 5.086 4.320 -0.003 0.000 0.293 182 A C -0.210 177.543 177.584 0.281 0.000 1.038 182 A CA -0.223 51.998 52.037 0.306 0.000 0.708 182 A CB 0.608 19.805 19.000 0.328 0.000 1.251 182 A HN 1.378 nan 8.150 nan 0.000 0.409 183 A N 1.354 124.220 122.820 0.077 0.000 2.466 183 A HA 0.337 4.655 4.320 -0.003 0.000 0.238 183 A C 1.010 178.339 177.584 -0.426 0.000 1.074 183 A CA 0.287 52.254 52.037 -0.117 0.000 0.774 183 A CB -0.010 18.933 19.000 -0.096 0.000 1.015 183 A HN 0.917 nan 8.150 nan 0.000 0.498 184 Q N 1.068 120.377 119.800 -0.818 0.000 2.234 184 Q HA -0.214 4.124 4.340 -0.003 0.000 0.206 184 Q C 2.253 177.908 176.000 -0.576 0.000 0.980 184 Q CA 1.460 56.444 55.803 -1.364 0.000 0.869 184 Q CB -0.380 27.659 28.738 -1.165 0.000 0.912 184 Q HN 0.908 nan 8.270 nan 0.000 0.436 185 A N 0.845 123.478 122.820 -0.312 0.000 1.978 185 A HA -0.233 4.085 4.320 -0.003 0.000 0.220 185 A C 1.854 179.407 177.584 -0.050 0.000 1.170 185 A CA 1.446 53.401 52.037 -0.138 0.000 0.636 185 A CB -0.196 18.745 19.000 -0.098 0.000 0.810 185 A HN 0.210 nan 8.150 nan 0.000 0.448 186 Q N -1.964 117.822 119.800 -0.024 0.000 2.424 186 Q HA 0.009 4.347 4.340 -0.003 0.000 0.204 186 Q C 1.377 177.488 176.000 0.185 0.000 0.933 186 Q CA 0.391 56.236 55.803 0.070 0.000 0.929 186 Q CB -0.164 28.618 28.738 0.073 0.000 1.037 186 Q HN 0.840 nan 8.270 nan 0.000 0.511 187 W N 0.711 121.983 121.300 -0.047 0.000 2.358 187 W HA -0.033 4.625 4.660 -0.002 0.000 0.303 187 W C -0.777 175.728 176.519 -0.024 0.000 1.208 187 W CA 0.512 57.830 57.345 -0.044 0.000 1.274 187 W CB -1.997 27.465 29.460 0.004 0.000 1.138 187 W HN 0.205 nan 8.180 nan 0.000 0.515 188 P HA -0.177 nan 4.420 nan 0.000 0.216 188 P C 1.695 179.045 177.300 0.084 0.000 1.153 188 P CA 3.166 66.340 63.100 0.122 0.000 0.858 188 P CB -0.306 31.445 31.700 0.086 0.000 0.789 189 A N -0.810 122.053 122.820 0.071 0.000 1.933 189 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 189 A C 2.182 179.791 177.584 0.042 0.000 1.175 189 A CA 1.389 53.456 52.037 0.050 0.000 0.628 189 A CB -1.621 17.401 19.000 0.038 0.000 0.814 189 A HN 0.120 nan 8.150 nan 0.000 0.444 190 L N -0.752 120.477 121.223 0.009 0.000 2.056 190 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 190 L C 2.420 179.324 176.870 0.058 0.000 1.078 190 L CA 1.149 55.960 54.840 -0.049 0.000 0.749 190 L CB -0.543 41.312 42.059 -0.339 0.000 0.901 190 L HN 0.348 nan 8.230 nan 0.000 0.433 191 I N -0.162 120.443 120.570 0.058 0.000 2.226 191 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 191 I C 2.132 178.296 176.117 0.078 0.000 1.100 191 I CA 1.232 62.578 61.300 0.077 0.000 1.374 191 I CB -0.406 37.639 38.000 0.074 0.000 1.057 191 I HN 0.239 nan 8.210 nan 0.000 0.413 192 D N 1.025 121.468 120.400 0.072 0.000 2.097 192 D HA -0.165 4.474 4.640 -0.003 0.000 0.195 192 D C 2.290 178.639 176.300 0.082 0.000 0.989 192 D CA 1.678 55.716 54.000 0.064 0.000 0.827 192 D CB -0.260 40.573 40.800 0.056 0.000 0.966 192 D HN 0.362 nan 8.370 nan 0.000 0.456 193 A N 0.998 123.887 122.820 0.116 0.000 1.902 193 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 193 A C 2.316 180.038 177.584 0.230 0.000 1.181 193 A CA 2.269 54.411 52.037 0.175 0.000 0.623 193 A CB -0.725 18.395 19.000 0.201 0.000 0.818 193 A HN 0.238 nan 8.150 nan 0.000 0.443 194 A N -0.158 122.803 122.820 0.236 0.000 1.902 194 A HA 0.157 4.475 4.320 -0.003 0.000 0.217 194 A C 2.493 180.027 177.584 -0.084 0.000 1.181 194 A CA 2.081 54.137 52.037 0.031 0.000 0.623 194 A CB -0.970 18.070 19.000 0.067 0.000 0.818 194 A HN 1.047 nan 8.150 nan 0.000 0.443 195 A N -0.567 122.250 122.820 -0.005 0.000 1.902 195 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 195 A C 1.964 179.539 177.584 -0.015 0.000 1.181 195 A CA 1.676 53.704 52.037 -0.016 0.000 0.623 195 A CB -0.388 18.620 19.000 0.013 0.000 0.818 195 A HN 0.431 nan 8.150 nan 0.000 0.443 196 E N -0.011 120.199 120.200 0.016 0.000 2.072 196 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 196 E C 2.349 178.956 176.600 0.012 0.000 0.985 196 E CA 1.223 57.636 56.400 0.023 0.000 0.801 196 E CB -0.605 29.124 29.700 0.049 0.000 0.750 196 E HN 0.560 nan 8.360 nan 0.000 0.452 197 A N 1.387 124.213 122.820 0.011 0.000 1.902 197 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 197 A C 2.407 179.936 177.584 -0.092 0.000 1.181 197 A CA 2.018 54.045 52.037 -0.016 0.000 0.623 197 A CB -0.541 18.442 19.000 -0.030 0.000 0.818 197 A HN 0.261 nan 8.150 nan 0.000 0.443 198 A N -0.333 122.401 122.820 -0.144 0.000 1.933 198 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 198 A C 2.244 179.777 177.584 -0.086 0.000 1.175 198 A CA 2.256 54.214 52.037 -0.131 0.000 0.628 198 A CB -1.154 17.764 19.000 -0.136 0.000 0.814 198 A HN 0.777 nan 8.150 nan 0.000 0.444 199 T N -3.188 111.330 114.554 -0.060 0.000 3.107 199 T HA 0.468 4.817 4.350 -0.003 0.000 0.249 199 T C 1.508 176.187 174.700 -0.034 0.000 1.096 199 T CA 0.785 62.857 62.100 -0.047 0.000 1.012 199 T CB 0.129 68.978 68.868 -0.031 0.000 0.977 199 T HN 0.453 nan 8.240 nan 0.000 0.527 200 A N 1.209 124.012 122.820 -0.027 0.000 2.067 200 A HA 0.372 4.690 4.320 -0.003 0.000 0.219 200 A C 0.957 178.528 177.584 -0.022 0.000 1.158 200 A CA 0.513 52.542 52.037 -0.013 0.000 0.661 200 A CB -0.345 18.658 19.000 0.005 0.000 0.801 200 A HN 0.607 nan 8.150 nan 0.000 0.452 201 L N -0.051 121.148 121.223 -0.041 0.000 2.333 201 L HA 0.366 4.704 4.340 -0.003 0.000 0.269 201 L C -0.623 176.208 176.870 -0.066 0.000 1.010 201 L CA -1.156 53.653 54.840 -0.052 0.000 0.818 201 L CB 1.758 43.778 42.059 -0.065 0.000 1.306 201 L HN 0.394 nan 8.230 nan 0.000 0.430 202 D N 0.577 120.939 120.400 -0.062 0.000 2.382 202 D HA 0.098 4.736 4.640 -0.003 0.000 0.240 202 D C -2.075 174.167 176.300 -0.095 0.000 1.146 202 D CA -1.097 52.862 54.000 -0.068 0.000 0.897 202 D CB 0.685 41.453 40.800 -0.054 0.000 1.197 202 D HN 0.177 nan 8.370 nan 0.000 0.432 203 P HA -0.238 nan 4.420 nan 0.000 0.216 203 P C 1.215 178.432 177.300 -0.138 0.000 1.157 203 P CA 2.302 65.324 63.100 -0.130 0.000 0.880 203 P CB -0.069 31.560 31.700 -0.119 0.000 0.791 204 A N -1.322 121.434 122.820 -0.107 0.000 1.930 204 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 204 A C 2.209 179.732 177.584 -0.102 0.000 1.175 204 A CA 2.267 54.246 52.037 -0.097 0.000 0.627 204 A CB -1.735 17.224 19.000 -0.069 0.000 0.815 204 A HN 0.172 nan 8.150 nan 0.000 0.443 205 T N -0.866 113.629 114.554 -0.098 0.000 2.770 205 T HA -0.093 4.256 4.350 -0.003 0.000 0.263 205 T C 2.056 176.673 174.700 -0.138 0.000 1.039 205 T CA 1.243 63.287 62.100 -0.092 0.000 1.142 205 T CB -0.227 68.600 68.868 -0.068 0.000 0.868 205 T HN 0.557 nan 8.240 nan 0.000 0.435 206 R N 1.123 121.507 120.500 -0.193 0.000 2.103 206 R HA -0.135 4.203 4.340 -0.003 0.000 0.242 206 R C 2.540 178.530 176.300 -0.516 0.000 1.142 206 R CA 1.644 57.531 56.100 -0.355 0.000 0.960 206 R CB -0.490 29.600 30.300 -0.350 0.000 0.858 206 R HN 0.378 nan 8.270 nan 0.000 0.439 207 A N -0.178 122.446 122.820 -0.327 0.000 1.877 207 A HA -0.141 4.178 4.320 -0.003 0.000 0.216 207 A C 2.208 179.716 177.584 -0.128 0.000 1.186 207 A CA 2.056 53.956 52.037 -0.229 0.000 0.620 207 A CB -0.914 17.998 19.000 -0.146 0.000 0.822 207 A HN 0.476 nan 8.150 nan 0.000 0.443 208 T N 0.067 114.559 114.554 -0.102 0.000 2.746 208 T HA -0.123 4.225 4.350 -0.003 0.000 0.267 208 T C 1.847 176.532 174.700 -0.025 0.000 1.039 208 T CA 1.446 63.517 62.100 -0.049 0.000 1.142 208 T CB -0.398 68.444 68.868 -0.043 0.000 0.866 208 T HN 0.322 nan 8.240 nan 0.000 0.444 209 L N 0.994 122.192 121.223 -0.041 0.000 2.012 209 L HA -0.164 4.175 4.340 -0.003 0.000 0.210 209 L C 2.260 179.202 176.870 0.119 0.000 1.073 209 L CA 1.938 56.793 54.840 0.024 0.000 0.748 209 L CB -0.811 41.262 42.059 0.023 0.000 0.891 209 L HN 0.455 nan 8.230 nan 0.000 0.431 210 H N -1.270 117.780 119.070 -0.033 0.000 2.353 210 H HA -0.176 4.379 4.556 -0.001 0.000 0.300 210 H C 2.353 177.662 175.328 -0.031 0.000 1.090 210 H CA 1.123 57.151 56.048 -0.035 0.000 1.327 210 H CB 0.027 29.764 29.762 -0.043 0.000 1.383 210 H HN 0.344 nan 8.280 nan 0.000 0.508 211 R N 1.028 121.587 120.500 0.099 0.000 2.070 211 R HA -0.129 4.209 4.340 -0.003 0.000 0.233 211 R C 2.259 178.571 176.300 0.021 0.000 1.137 211 R CA 1.536 57.660 56.100 0.039 0.000 0.945 211 R CB -0.310 30.002 30.300 0.020 0.000 0.845 211 R HN 0.096 nan 8.270 nan 0.000 0.430 212 V N 1.532 121.460 119.914 0.023 0.000 2.343 212 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 212 V C 2.347 178.447 176.094 0.011 0.000 1.051 212 V CA 1.703 64.010 62.300 0.013 0.000 1.036 212 V CB -0.355 31.475 31.823 0.012 0.000 0.654 212 V HN 0.361 nan 8.190 nan 0.000 0.451 213 L N -0.897 120.338 121.223 0.020 0.000 2.217 213 L HA -0.016 4.323 4.340 -0.003 0.000 0.211 213 L C 1.613 178.475 176.870 -0.014 0.000 1.107 213 L CA 0.565 55.409 54.840 0.006 0.000 0.783 213 L CB -0.266 41.801 42.059 0.013 0.000 0.919 213 L HN 0.200 nan 8.230 nan 0.000 0.442 214 R N 1.111 121.597 120.500 -0.022 0.000 2.438 214 R HA 0.006 4.345 4.340 -0.003 0.000 0.287 214 R C -0.404 175.859 176.300 -0.061 0.000 1.077 214 R CA -0.308 55.761 56.100 -0.052 0.000 1.034 214 R CB 0.563 30.826 30.300 -0.062 0.000 0.993 214 R HN -0.127 nan 8.270 nan 0.000 0.459 215 D N 2.813 123.166 120.400 -0.079 0.000 2.393 215 D HA 0.007 4.645 4.640 -0.003 0.000 0.232 215 D C -1.093 175.051 176.300 -0.261 0.000 1.192 215 D CA -0.270 53.682 54.000 -0.079 0.000 0.882 215 D CB 0.611 41.422 40.800 0.018 0.000 1.038 215 D HN 0.332 nan 8.370 nan 0.000 0.499 216 D N 2.594 122.880 120.400 -0.189 0.000 2.365 216 D HA 0.057 4.695 4.640 -0.003 0.000 0.237 216 D C -0.361 175.820 176.300 -0.198 0.000 1.190 216 D CA -0.360 53.495 54.000 -0.240 0.000 0.867 216 D CB 0.113 40.847 40.800 -0.110 0.000 1.050 216 D HN 0.533 nan 8.370 nan 0.000 0.491 217 H N 0.950 120.015 119.070 -0.007 0.000 2.587 217 H HA 0.343 4.898 4.556 -0.002 0.000 0.245 217 H C 0.306 175.630 175.328 -0.007 0.000 1.238 217 H CA -0.642 55.402 56.048 -0.007 0.000 0.963 217 H CB 0.101 29.858 29.762 -0.008 0.000 1.904 217 H HN 0.102 nan 8.280 nan 0.000 0.584 218 D N 1.200 121.601 120.400 0.000 0.000 2.123 218 D HA -0.164 4.475 4.640 -0.003 0.000 0.196 218 D C 1.135 177.457 176.300 0.037 0.000 0.992 218 D CA 1.449 55.457 54.000 0.014 0.000 0.833 218 D CB 0.107 40.893 40.800 -0.023 0.000 0.954 218 D HN 0.458 nan 8.370 nan 0.000 0.455 219 D N 0.161 120.579 120.400 0.031 0.000 2.097 219 D HA -0.054 4.584 4.640 -0.003 0.000 0.197 219 D C 2.030 178.348 176.300 0.030 0.000 0.984 219 D CA 1.329 55.343 54.000 0.024 0.000 0.826 219 D CB -0.402 40.407 40.800 0.015 0.000 0.973 219 D HN 0.135 nan 8.370 nan 0.000 0.460 220 A N 1.052 123.900 122.820 0.047 0.000 1.940 220 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 220 A C 1.792 179.393 177.584 0.029 0.000 1.176 220 A CA 1.775 53.831 52.037 0.032 0.000 0.631 220 A CB -0.411 18.608 19.000 0.033 0.000 0.814 220 A HN 0.049 nan 8.150 nan 0.000 0.446 221 D N -0.541 119.899 120.400 0.067 0.000 2.097 221 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 221 D C 1.843 178.158 176.300 0.026 0.000 0.984 221 D CA 1.227 55.262 54.000 0.059 0.000 0.826 221 D CB -0.426 40.446 40.800 0.120 0.000 0.973 221 D HN 0.343 nan 8.370 nan 0.000 0.460 222 L N 0.831 122.068 121.223 0.023 0.000 2.093 222 L HA -0.002 4.337 4.340 -0.003 0.000 0.208 222 L C 2.074 178.940 176.870 -0.007 0.000 1.085 222 L CA 1.528 56.372 54.840 0.007 0.000 0.755 222 L CB -0.785 41.278 42.059 0.007 0.000 0.904 222 L HN -0.037 nan 8.230 nan 0.000 0.435 223 A N -0.354 122.463 122.820 -0.006 0.000 1.877 223 A HA -0.136 4.183 4.320 -0.003 0.000 0.216 223 A C 2.470 180.036 177.584 -0.029 0.000 1.186 223 A CA 1.960 53.987 52.037 -0.016 0.000 0.620 223 A CB -1.257 17.737 19.000 -0.011 0.000 0.822 223 A HN 0.555 nan 8.150 nan 0.000 0.443 224 A N -0.502 122.301 122.820 -0.027 0.000 1.908 224 A HA -0.063 4.255 4.320 -0.003 0.000 0.218 224 A C 2.190 179.739 177.584 -0.059 0.000 1.181 224 A CA 1.792 53.804 52.037 -0.041 0.000 0.627 224 A CB -0.674 18.304 19.000 -0.037 0.000 0.818 224 A HN 0.803 nan 8.150 nan 0.000 0.445 225 L N -0.344 120.849 121.223 -0.050 0.000 2.017 225 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 225 L C 2.671 179.479 176.870 -0.103 0.000 1.073 225 L CA 2.333 57.133 54.840 -0.067 0.000 0.745 225 L CB -0.667 41.373 42.059 -0.033 0.000 0.894 225 L HN 0.323 nan 8.230 nan 0.000 0.432 226 A N -0.243 122.531 122.820 -0.077 0.000 1.877 226 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 226 A C 2.406 179.920 177.584 -0.115 0.000 1.186 226 A CA 1.890 53.875 52.037 -0.087 0.000 0.620 226 A CB -0.629 18.341 19.000 -0.050 0.000 0.822 226 A HN 0.529 nan 8.150 nan 0.000 0.443 227 R N 0.123 120.567 120.500 -0.093 0.000 2.091 227 R HA -0.145 4.193 4.340 -0.003 0.000 0.238 227 R C 2.690 178.906 176.300 -0.140 0.000 1.136 227 R CA 1.797 57.841 56.100 -0.093 0.000 0.959 227 R CB -0.513 29.749 30.300 -0.063 0.000 0.856 227 R HN 0.745 nan 8.270 nan 0.000 0.437 228 S N 0.563 116.162 115.700 -0.168 0.000 2.368 228 S HA -0.096 4.372 4.470 -0.003 0.000 0.225 228 S C 2.022 176.329 174.600 -0.488 0.000 1.030 228 S CA 1.153 59.219 58.200 -0.223 0.000 0.999 228 S CB -0.038 63.057 63.200 -0.176 0.000 0.844 228 S HN 0.363 nan 8.310 nan 0.000 0.459 229 A N 0.203 122.644 122.820 -0.631 0.000 2.275 229 A HA 0.780 5.098 4.320 -0.003 0.000 0.212 229 A C 1.904 179.097 177.584 -0.652 0.000 1.201 229 A CA 0.524 51.830 52.037 -1.219 0.000 0.843 229 A CB -0.455 18.073 19.000 -0.787 0.000 0.873 229 A HN 0.828 nan 8.150 nan 0.000 0.492 230 A N -0.900 121.726 122.820 -0.323 0.000 2.348 230 A HA 0.257 4.575 4.320 -0.003 0.000 0.224 230 A C 0.610 178.156 177.584 -0.063 0.000 1.227 230 A CA -0.182 51.775 52.037 -0.133 0.000 0.885 230 A CB 0.009 18.959 19.000 -0.083 0.000 0.933 230 A HN 0.356 nan 8.150 nan 0.000 0.506 231 Q N 1.146 120.902 119.800 -0.075 0.000 2.311 231 Q HA 0.177 4.515 4.340 -0.003 0.000 0.272 231 Q C -2.484 173.564 176.000 0.081 0.000 1.012 231 Q CA -1.766 54.044 55.803 0.011 0.000 0.891 231 Q CB -0.079 28.675 28.738 0.028 0.000 1.201 231 Q HN 0.181 nan 8.270 nan 0.000 0.391 232 P HA -0.074 nan 4.420 nan 0.000 0.263 232 P C 0.639 178.005 177.300 0.110 0.000 1.175 232 P CA 1.246 64.395 63.100 0.082 0.000 0.761 232 P CB 0.350 32.083 31.700 0.054 0.000 0.794 233 G N 2.182 111.055 108.800 0.120 0.000 2.176 233 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.253 233 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.253 233 G C 0.741 175.735 174.900 0.157 0.000 0.979 233 G CA 0.153 45.321 45.100 0.114 0.000 0.641 233 G HN 0.503 nan 8.290 nan 0.000 0.530 234 F N 1.437 121.418 119.950 0.052 0.000 2.126 234 F HA 0.012 4.537 4.527 -0.003 0.000 0.299 234 F C 2.451 178.288 175.800 0.063 0.000 1.096 234 F CA 2.589 60.630 58.000 0.069 0.000 1.255 234 F CB -0.182 38.859 39.000 0.070 0.000 0.997 234 F HN 0.263 nan 8.300 nan 0.000 0.479 235 K N 0.158 120.560 120.400 0.004 0.000 2.057 235 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 235 K C 2.245 178.809 176.600 -0.059 0.000 1.049 235 K CA 1.202 57.453 56.287 -0.060 0.000 0.931 235 K CB -0.449 32.100 32.500 0.082 0.000 0.714 235 K HN 0.325 nan 8.250 nan 0.000 0.440 236 A N 1.551 124.364 122.820 -0.011 0.000 1.940 236 A HA -0.173 4.146 4.320 -0.003 0.000 0.219 236 A C 2.046 179.598 177.584 -0.054 0.000 1.176 236 A CA 1.397 53.429 52.037 -0.008 0.000 0.631 236 A CB -0.441 18.570 19.000 0.019 0.000 0.814 236 A HN 0.331 nan 8.150 nan 0.000 0.446 237 R N -0.649 119.804 120.500 -0.078 0.000 2.096 237 R HA -0.041 4.297 4.340 -0.003 0.000 0.235 237 R C 2.003 178.167 176.300 -0.227 0.000 1.127 237 R CA 1.493 57.548 56.100 -0.074 0.000 0.968 237 R CB -0.517 29.799 30.300 0.025 0.000 0.861 237 R HN 0.575 nan 8.270 nan 0.000 0.440 238 I N 0.531 120.797 120.570 -0.507 0.000 2.179 238 I HA -0.312 3.856 4.170 -0.003 0.000 0.242 238 I C 2.887 178.661 176.117 -0.571 0.000 1.088 238 I CA 1.238 62.022 61.300 -0.859 0.000 1.357 238 I CB -0.356 37.052 38.000 -0.987 0.000 1.051 238 I HN 0.169 nan 8.210 nan 0.000 0.409 239 R N 1.065 121.403 120.500 -0.269 0.000 2.096 239 R HA -0.240 4.098 4.340 -0.003 0.000 0.240 239 R C 1.788 178.022 176.300 -0.111 0.000 1.139 239 R CA 2.407 58.471 56.100 -0.061 0.000 0.952 239 R CB -0.355 30.002 30.300 0.095 0.000 0.854 239 R HN 0.323 nan 8.270 nan 0.000 0.436 240 D N -0.640 119.704 120.400 -0.093 0.000 2.144 240 D HA -0.181 4.457 4.640 -0.003 0.000 0.199 240 D C 1.581 177.833 176.300 -0.079 0.000 0.984 240 D CA 1.138 55.102 54.000 -0.061 0.000 0.834 240 D CB -0.424 40.366 40.800 -0.018 0.000 0.955 240 D HN 0.361 nan 8.370 nan 0.000 0.465 241 Y N 0.848 121.002 120.300 -0.243 0.000 2.263 241 Y HA 0.008 4.556 4.550 -0.003 0.000 0.292 241 Y C 1.855 177.570 175.900 -0.309 0.000 1.130 241 Y CA 1.122 59.075 58.100 -0.244 0.000 1.179 241 Y CB -0.117 38.189 38.460 -0.257 0.000 0.998 241 Y HN -0.096 nan 8.280 nan 0.000 0.532 242 L N 0.363 121.282 121.223 -0.508 0.000 2.509 242 L HA 0.239 4.577 4.340 -0.003 0.000 0.222 242 L C 1.264 177.932 176.870 -0.336 0.000 1.123 242 L CA 0.036 54.542 54.840 -0.557 0.000 0.856 242 L CB -0.668 41.003 42.059 -0.647 0.000 0.985 242 L HN 0.177 nan 8.230 nan 0.000 0.456 243 A N 0.982 123.661 122.820 -0.235 0.000 2.548 243 A HA 0.054 4.372 4.320 -0.003 0.000 0.247 243 A C 0.191 177.693 177.584 -0.137 0.000 1.067 243 A CA 0.329 52.285 52.037 -0.134 0.000 0.757 243 A CB -0.026 18.919 19.000 -0.091 0.000 0.996 243 A HN 0.299 nan 8.150 nan 0.000 0.504 244 Q N 2.061 121.802 119.800 -0.097 0.000 2.278 244 Q HA 0.432 4.771 4.340 -0.003 0.000 0.257 244 Q C -1.741 174.222 176.000 -0.061 0.000 0.928 244 Q CA -1.388 54.364 55.803 -0.086 0.000 0.932 244 Q CB 1.072 29.767 28.738 -0.071 0.000 1.221 244 Q HN 0.749 nan 8.270 nan 0.000 0.434 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 245 P CB 0.000 31.673 31.700 -0.044 0.000 0.726