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 2brx_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMRIVFDIGG SVLVPENPDI DFIKEIAYQL TKVSEDHEVA VVVGGGKLAR DATA SEQUENCE KYIEVAEKFN SSETFKDFIG IQITRANAML LIAALREKAY PVVVEDFWEA DATA SEQUENCE WKAVQLKKIP VMGGTHPGHT TDAVAALLAE FLKADLLVVI TNVDGVYXXX DATA SEQUENCE XXXXXXAKKI KKMKPEELLE IVGKXXXXXX XXSVIDPLAA KIIARSGIKT DATA SEQUENCE IVIGKEDAKD LFRVIKGDHN GTTIEP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.460 175.328 0.221 0.000 0.993 0 H CA 0.000 56.129 56.048 0.134 0.000 1.023 0 H CB 0.000 29.770 29.762 0.014 0.000 1.292 1 M N 0.394 120.465 119.600 0.785 0.000 2.724 1 M HA 0.517 4.997 4.480 0.000 0.000 0.310 1 M C -0.471 175.995 176.300 0.278 0.000 1.217 1 M CA -0.854 54.629 55.300 0.304 0.000 0.894 1 M CB 2.768 35.312 32.600 -0.093 0.000 1.719 1 M HN 0.615 nan 8.290 nan 0.000 0.479 2 R N 1.954 122.521 120.500 0.112 0.000 2.310 2 R HA 0.702 5.043 4.340 0.000 0.000 0.324 2 R C -1.786 174.484 176.300 -0.049 0.000 0.955 2 R CA -0.228 55.907 56.100 0.058 0.000 0.830 2 R CB 0.670 31.004 30.300 0.057 0.000 1.154 2 R HN 0.705 nan 8.270 nan 0.000 0.458 3 I N 4.082 124.602 120.570 -0.084 0.000 2.569 3 I HA 0.365 4.535 4.170 0.000 0.000 0.296 3 I C -0.613 175.358 176.117 -0.243 0.000 1.028 3 I CA -1.342 59.811 61.300 -0.246 0.000 1.082 3 I CB 2.298 40.053 38.000 -0.409 0.000 1.264 3 I HN 0.245 nan 8.210 nan 0.000 0.429 4 V N 5.795 125.517 119.914 -0.320 0.000 2.384 4 V HA 0.387 4.507 4.120 0.000 0.000 0.287 4 V C -0.705 175.198 176.094 -0.319 0.000 1.020 4 V CA -0.405 61.780 62.300 -0.192 0.000 0.850 4 V CB 1.334 33.095 31.823 -0.102 0.000 0.987 4 V HN 0.366 nan 8.190 nan 0.000 0.436 5 F N 2.977 122.931 119.950 0.006 0.000 2.415 5 F HA 0.446 4.973 4.527 0.000 0.000 0.348 5 F C 0.272 176.087 175.800 0.025 0.000 1.119 5 F CA -0.731 57.276 58.000 0.011 0.000 1.069 5 F CB 1.435 40.444 39.000 0.015 0.000 1.124 5 F HN 0.455 nan 8.300 nan 0.000 0.472 6 D N 5.004 125.514 120.400 0.183 0.000 2.454 6 D HA 0.325 4.965 4.640 0.000 0.000 0.225 6 D C -0.648 175.741 176.300 0.148 0.000 1.081 6 D CA -0.185 53.893 54.000 0.130 0.000 0.864 6 D CB 0.384 41.226 40.800 0.070 0.000 1.040 6 D HN 0.361 nan 8.370 nan 0.000 0.517 7 I N 3.276 123.937 120.570 0.152 0.000 2.297 7 I HA 0.345 4.515 4.170 0.000 0.000 0.291 7 I C 1.433 177.619 176.117 0.116 0.000 1.033 7 I CA -1.009 60.385 61.300 0.157 0.000 1.253 7 I CB 1.415 39.521 38.000 0.177 0.000 1.396 7 I HN 0.366 nan 8.210 nan 0.000 0.476 8 G N 3.945 112.799 108.800 0.090 0.000 2.484 8 G HA2 0.168 4.128 3.960 0.000 0.000 0.235 8 G HA3 0.168 4.128 3.960 0.000 0.000 0.235 8 G C 1.064 175.990 174.900 0.043 0.000 1.282 8 G CA 0.042 45.174 45.100 0.054 0.000 0.857 8 G HN 0.881 nan 8.290 nan 0.000 0.571 9 G N 0.664 109.483 108.800 0.033 0.000 2.418 9 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 9 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 9 G C 2.064 176.965 174.900 0.003 0.000 1.158 9 G CA 1.302 46.417 45.100 0.024 0.000 0.771 9 G HN 0.600 nan 8.290 nan 0.000 0.545 10 S N -0.068 115.625 115.700 -0.011 0.000 2.419 10 S HA -0.094 4.376 4.470 0.000 0.000 0.233 10 S C 2.453 177.007 174.600 -0.077 0.000 1.016 10 S CA 1.084 59.264 58.200 -0.033 0.000 0.974 10 S CB -0.096 63.085 63.200 -0.032 0.000 0.786 10 S HN 0.207 nan 8.310 nan 0.000 0.492 11 V N 1.259 121.113 119.914 -0.101 0.000 2.379 11 V HA -0.014 4.106 4.120 0.000 0.000 0.245 11 V C 2.060 177.998 176.094 -0.261 0.000 1.044 11 V CA 1.257 63.407 62.300 -0.249 0.000 1.036 11 V CB -0.431 31.243 31.823 -0.249 0.000 0.664 11 V HN 0.410 nan 8.190 nan 0.000 0.453 12 L N -0.461 120.745 121.223 -0.029 0.000 2.240 12 L HA 0.095 4.435 4.340 0.000 0.000 0.211 12 L C 0.462 177.365 176.870 0.055 0.000 1.106 12 L CA 0.870 55.778 54.840 0.112 0.000 0.793 12 L CB 0.601 42.752 42.059 0.154 0.000 0.927 12 L HN 0.206 nan 8.230 nan 0.000 0.446 13 V N 0.192 120.112 119.914 0.009 0.000 2.465 13 V HA 0.198 4.318 4.120 0.000 0.000 0.263 13 V C -1.883 174.202 176.094 -0.014 0.000 0.981 13 V CA -0.747 61.556 62.300 0.005 0.000 0.838 13 V CB 1.042 32.871 31.823 0.010 0.000 1.068 13 V HN 0.029 nan 8.190 nan 0.000 0.458 14 P HA -0.051 nan 4.420 nan 0.000 0.216 14 P C 1.060 178.351 177.300 -0.015 0.000 1.153 14 P CA 1.175 64.253 63.100 -0.036 0.000 0.844 14 P CB 0.818 32.486 31.700 -0.053 0.000 0.787 15 E N -2.749 117.448 120.200 -0.005 0.000 3.701 15 E HA 0.150 4.500 4.350 0.000 0.000 0.206 15 E C 0.373 176.981 176.600 0.014 0.000 1.229 15 E CA 0.176 56.580 56.400 0.006 0.000 1.573 15 E CB 0.053 29.756 29.700 0.004 0.000 1.449 15 E HN -0.117 nan 8.360 nan 0.000 0.618 16 N N -0.152 118.555 118.700 0.013 0.000 2.890 16 N HA 0.456 5.196 4.740 0.000 0.000 0.317 16 N C -2.745 172.777 175.510 0.019 0.000 1.355 16 N CA -1.750 51.311 53.050 0.018 0.000 0.803 16 N CB 1.084 39.583 38.487 0.019 0.000 1.465 16 N HN -0.108 nan 8.380 nan 0.000 0.591 17 P HA 0.065 nan 4.420 nan 0.000 0.276 17 P C -0.723 176.605 177.300 0.047 0.000 1.243 17 P CA 0.054 63.176 63.100 0.037 0.000 0.768 17 P CB 0.329 32.050 31.700 0.034 0.000 0.856 18 D N 4.162 124.602 120.400 0.066 0.000 2.416 18 D HA 0.038 4.678 4.640 0.000 0.000 0.240 18 D C 1.233 177.605 176.300 0.120 0.000 1.250 18 D CA 0.124 54.175 54.000 0.085 0.000 0.967 18 D CB 0.022 40.873 40.800 0.086 0.000 1.059 18 D HN 0.254 nan 8.370 nan 0.000 0.512 19 I N 2.120 122.736 120.570 0.076 0.000 2.208 19 I HA -0.268 3.902 4.170 0.000 0.000 0.245 19 I C 1.717 177.872 176.117 0.064 0.000 1.097 19 I CA 0.786 62.123 61.300 0.061 0.000 1.363 19 I CB -0.003 38.018 38.000 0.035 0.000 1.051 19 I HN 0.301 nan 8.210 nan 0.000 0.413 20 D N 0.797 121.242 120.400 0.075 0.000 2.097 20 D HA -0.222 4.418 4.640 0.000 0.000 0.195 20 D C 1.996 178.352 176.300 0.093 0.000 0.989 20 D CA 1.437 55.477 54.000 0.067 0.000 0.827 20 D CB -0.388 40.453 40.800 0.070 0.000 0.966 20 D HN 0.279 nan 8.370 nan 0.000 0.456 21 F N 1.625 121.576 119.950 0.001 0.000 2.171 21 F HA -0.110 4.418 4.527 0.000 0.000 0.300 21 F C 2.218 178.021 175.800 0.004 0.000 1.090 21 F CA 0.909 58.911 58.000 0.004 0.000 1.293 21 F CB -0.195 38.809 39.000 0.005 0.000 1.013 21 F HN -0.135 nan 8.300 nan 0.000 0.486 22 I N -0.066 120.523 120.570 0.032 0.000 2.252 22 I HA -0.277 3.893 4.170 0.000 0.000 0.245 22 I C 2.386 178.441 176.117 -0.103 0.000 1.102 22 I CA 1.372 62.641 61.300 -0.052 0.000 1.385 22 I CB -0.550 37.473 38.000 0.038 0.000 1.064 22 I HN 0.039 nan 8.210 nan 0.000 0.414 23 K N 1.591 121.956 120.400 -0.057 0.000 2.032 23 K HA -0.220 4.100 4.320 0.000 0.000 0.209 23 K C 1.887 178.446 176.600 -0.069 0.000 1.048 23 K CA 1.805 58.063 56.287 -0.050 0.000 0.927 23 K CB -0.172 32.305 32.500 -0.039 0.000 0.712 23 K HN 0.301 nan 8.250 nan 0.000 0.441 24 E N -0.383 119.745 120.200 -0.119 0.000 2.028 24 E HA -0.151 4.199 4.350 0.000 0.000 0.191 24 E C 2.032 178.526 176.600 -0.177 0.000 0.988 24 E CA 1.287 57.615 56.400 -0.120 0.000 0.799 24 E CB -0.206 29.416 29.700 -0.130 0.000 0.755 24 E HN 0.240 nan 8.360 nan 0.000 0.447 25 I N 0.968 121.285 120.570 -0.421 0.000 2.335 25 I HA -0.252 3.918 4.170 0.000 0.000 0.251 25 I C 2.044 178.009 176.117 -0.254 0.000 1.129 25 I CA 1.194 62.224 61.300 -0.449 0.000 1.402 25 I CB -0.228 37.337 38.000 -0.725 0.000 1.069 25 I HN 0.058 nan 8.210 nan 0.000 0.424 26 A N -0.681 122.038 122.820 -0.169 0.000 1.898 26 A HA -0.269 4.051 4.320 0.000 0.000 0.216 26 A C 2.358 179.914 177.584 -0.047 0.000 1.181 26 A CA 1.798 53.782 52.037 -0.089 0.000 0.620 26 A CB -1.240 17.734 19.000 -0.044 0.000 0.819 26 A HN 0.561 nan 8.150 nan 0.000 0.442 27 Y N 0.805 121.028 120.300 -0.129 0.000 2.145 27 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 27 Y C 2.603 178.436 175.900 -0.111 0.000 1.145 27 Y CA 2.265 60.301 58.100 -0.105 0.000 1.148 27 Y CB -0.386 38.014 38.460 -0.099 0.000 0.981 27 Y HN 0.426 nan 8.280 nan 0.000 0.507 28 Q N -0.088 119.647 119.800 -0.109 0.000 2.084 28 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 28 Q C 2.382 178.261 176.000 -0.202 0.000 0.978 28 Q CA 1.919 57.620 55.803 -0.170 0.000 0.844 28 Q CB -0.421 28.256 28.738 -0.101 0.000 0.898 28 Q HN 0.519 nan 8.270 nan 0.000 0.426 29 L N 0.332 121.419 121.223 -0.227 0.000 2.079 29 L HA -0.195 4.145 4.340 0.000 0.000 0.210 29 L C 2.488 179.281 176.870 -0.129 0.000 1.081 29 L CA 1.297 56.007 54.840 -0.216 0.000 0.752 29 L CB -0.667 41.266 42.059 -0.210 0.000 0.896 29 L HN 0.258 nan 8.230 nan 0.000 0.433 30 T N -0.700 113.753 114.554 -0.168 0.000 2.708 30 T HA -0.151 4.199 4.350 0.000 0.000 0.266 30 T C 1.936 176.525 174.700 -0.185 0.000 1.037 30 T CA 1.017 63.019 62.100 -0.164 0.000 1.146 30 T CB -0.053 68.695 68.868 -0.201 0.000 0.865 30 T HN 0.161 nan 8.240 nan 0.000 0.435 31 K N 1.103 121.322 120.400 -0.302 0.000 2.032 31 K HA 0.004 4.324 4.320 0.000 0.000 0.209 31 K C 2.390 178.979 176.600 -0.018 0.000 1.048 31 K CA 0.769 56.893 56.287 -0.271 0.000 0.927 31 K CB -1.250 30.976 32.500 -0.456 0.000 0.712 31 K HN 0.255 nan 8.250 nan 0.000 0.441 32 V N 2.326 122.305 119.914 0.108 0.000 2.469 32 V HA -0.218 3.902 4.120 0.000 0.000 0.251 32 V C 2.400 178.620 176.094 0.209 0.000 1.064 32 V CA 2.153 64.634 62.300 0.302 0.000 1.066 32 V CB -0.829 31.159 31.823 0.276 0.000 0.667 32 V HN 0.436 nan 8.190 nan 0.000 0.461 33 S N -1.038 114.713 115.700 0.084 0.000 2.561 33 S HA -0.081 4.389 4.470 0.000 0.000 0.225 33 S C 1.631 176.219 174.600 -0.021 0.000 0.977 33 S CA 0.927 59.150 58.200 0.038 0.000 0.926 33 S CB -0.289 62.917 63.200 0.010 0.000 0.769 33 S HN 0.701 nan 8.310 nan 0.000 0.533 34 E N 0.986 121.173 120.200 -0.022 0.000 2.152 34 E HA -0.086 4.264 4.350 0.000 0.000 0.192 34 E C 0.969 177.522 176.600 -0.078 0.000 0.983 34 E CA 1.200 57.570 56.400 -0.051 0.000 0.818 34 E CB 0.053 29.722 29.700 -0.052 0.000 0.758 34 E HN 0.622 nan 8.360 nan 0.000 0.467 35 D N -1.366 118.972 120.400 -0.104 0.000 2.423 35 D HA 0.063 4.703 4.640 0.000 0.000 0.212 35 D C 0.473 176.453 176.300 -0.532 0.000 1.060 35 D CA 0.483 54.304 54.000 -0.297 0.000 0.872 35 D CB 0.560 41.146 40.800 -0.357 0.000 1.012 35 D HN 0.145 nan 8.370 nan 0.000 0.503 36 H N 0.474 119.508 119.070 -0.060 0.000 2.855 36 H HA 0.370 4.926 4.556 0.000 0.000 0.363 36 H C -0.230 174.994 175.328 -0.174 0.000 1.185 36 H CA -0.481 55.488 56.048 -0.133 0.000 1.174 36 H CB 1.368 31.135 29.762 0.010 0.000 1.857 36 H HN -0.155 nan 8.280 nan 0.000 0.565 37 E N 1.411 121.582 120.200 -0.049 0.000 2.194 37 E HA 0.339 4.689 4.350 0.000 0.000 0.284 37 E C -0.616 176.012 176.600 0.048 0.000 1.035 37 E CA -0.440 55.933 56.400 -0.045 0.000 0.836 37 E CB 1.505 31.176 29.700 -0.049 0.000 1.070 37 E HN 0.112 nan 8.360 nan 0.000 0.401 38 V N 1.992 121.946 119.914 0.066 0.000 2.581 38 V HA 0.733 4.853 4.120 0.000 0.000 0.303 38 V C -0.185 175.971 176.094 0.104 0.000 1.041 38 V CA -0.696 61.684 62.300 0.133 0.000 0.907 38 V CB 1.677 33.615 31.823 0.193 0.000 0.994 38 V HN 0.769 nan 8.190 nan 0.000 0.442 39 A N 3.650 126.550 122.820 0.133 0.000 2.486 39 A HA 0.906 5.226 4.320 0.000 0.000 0.300 39 A C -1.315 176.363 177.584 0.158 0.000 1.048 39 A CA -0.514 51.588 52.037 0.107 0.000 0.696 39 A CB 2.000 21.043 19.000 0.072 0.000 1.278 39 A HN 0.663 nan 8.150 nan 0.000 0.405 40 V N 1.371 121.368 119.914 0.138 0.000 2.823 40 V HA 0.698 4.818 4.120 0.000 0.000 0.312 40 V C -0.642 175.524 176.094 0.120 0.000 1.072 40 V CA -0.629 61.764 62.300 0.154 0.000 0.937 40 V CB 1.930 33.832 31.823 0.132 0.000 1.013 40 V HN 0.745 nan 8.190 nan 0.000 0.430 41 V N 3.932 123.920 119.914 0.122 0.000 2.577 41 V HA 0.567 4.688 4.120 0.000 0.000 0.303 41 V C -0.475 175.679 176.094 0.101 0.000 1.042 41 V CA -0.529 61.833 62.300 0.104 0.000 0.872 41 V CB 2.077 33.960 31.823 0.100 0.000 0.998 41 V HN 0.621 nan 8.190 nan 0.000 0.423 42 V N 3.299 123.265 119.914 0.086 0.000 2.667 42 V HA 0.809 4.930 4.120 0.000 0.000 0.308 42 V C 0.812 176.947 176.094 0.068 0.000 1.048 42 V CA -0.108 62.240 62.300 0.081 0.000 0.928 42 V CB 2.001 33.868 31.823 0.072 0.000 1.004 42 V HN 0.950 nan 8.190 nan 0.000 0.444 43 G N 1.592 110.430 108.800 0.064 0.000 2.537 43 G HA2 0.504 4.464 3.960 0.000 0.000 0.297 43 G HA3 0.504 4.464 3.960 0.000 0.000 0.297 43 G C 0.915 175.834 174.900 0.032 0.000 1.310 43 G CA 0.160 45.289 45.100 0.049 0.000 1.027 43 G HN 0.964 nan 8.290 nan 0.000 0.505 44 G N -1.563 107.249 108.800 0.021 0.000 2.490 44 G HA2 0.444 4.404 3.960 0.000 0.000 0.211 44 G HA3 0.444 4.404 3.960 0.000 0.000 0.211 44 G C 1.155 176.058 174.900 0.004 0.000 1.159 44 G CA 1.025 46.128 45.100 0.005 0.000 0.819 44 G HN 1.980 nan 8.290 nan 0.000 0.539 45 G N 0.361 109.167 108.800 0.009 0.000 2.562 45 G HA2 -0.312 3.648 3.960 0.000 0.000 0.250 45 G HA3 -0.312 3.648 3.960 0.000 0.000 0.250 45 G C 0.887 175.794 174.900 0.011 0.000 1.269 45 G CA 0.782 45.886 45.100 0.006 0.000 0.919 45 G HN 0.557 nan 8.290 nan 0.000 0.574 46 K N -0.478 119.928 120.400 0.010 0.000 2.032 46 K HA 0.002 4.322 4.320 0.000 0.000 0.209 46 K C 2.644 179.269 176.600 0.041 0.000 1.048 46 K CA 2.558 58.858 56.287 0.022 0.000 0.927 46 K CB -0.688 31.823 32.500 0.017 0.000 0.712 46 K HN 0.760 nan 8.250 nan 0.000 0.441 47 L N 0.504 121.746 121.223 0.031 0.000 2.013 47 L HA -0.136 4.204 4.340 0.000 0.000 0.212 47 L C 2.121 179.025 176.870 0.056 0.000 1.073 47 L CA 2.395 57.258 54.840 0.039 0.000 0.753 47 L CB -1.168 40.870 42.059 -0.035 0.000 0.890 47 L HN 0.267 nan 8.230 nan 0.000 0.432 48 A N -0.548 122.281 122.820 0.014 0.000 1.902 48 A HA -0.223 4.097 4.320 0.000 0.000 0.217 48 A C 2.391 180.024 177.584 0.082 0.000 1.181 48 A CA 1.826 53.878 52.037 0.026 0.000 0.623 48 A CB -0.560 18.441 19.000 0.003 0.000 0.818 48 A HN 0.532 nan 8.150 nan 0.000 0.443 49 R N -0.406 120.133 120.500 0.066 0.000 2.120 49 R HA -0.084 4.256 4.340 0.000 0.000 0.234 49 R C 2.145 178.500 176.300 0.091 0.000 1.123 49 R CA 1.426 57.564 56.100 0.064 0.000 0.975 49 R CB -0.252 30.072 30.300 0.040 0.000 0.866 49 R HN 0.515 nan 8.270 nan 0.000 0.446 50 K N -0.279 120.199 120.400 0.131 0.000 2.025 50 K HA -0.133 4.187 4.320 0.000 0.000 0.207 50 K C 1.886 178.578 176.600 0.154 0.000 1.049 50 K CA 1.378 57.748 56.287 0.139 0.000 0.933 50 K CB -0.118 32.490 32.500 0.180 0.000 0.714 50 K HN 0.117 nan 8.250 nan 0.000 0.438 51 Y N 1.002 121.319 120.300 0.028 0.000 2.293 51 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 51 Y C 1.994 177.923 175.900 0.048 0.000 1.137 51 Y CA 0.735 58.859 58.100 0.040 0.000 1.202 51 Y CB -0.196 38.278 38.460 0.024 0.000 0.990 51 Y HN 0.017 nan 8.280 nan 0.000 0.537 52 I N -0.221 120.454 120.570 0.175 0.000 2.252 52 I HA -0.285 3.885 4.170 0.000 0.000 0.245 52 I C 2.498 178.666 176.117 0.085 0.000 1.102 52 I CA 1.661 63.026 61.300 0.109 0.000 1.385 52 I CB -0.306 37.736 38.000 0.071 0.000 1.064 52 I HN 0.241 nan 8.210 nan 0.000 0.414 53 E N 0.958 121.195 120.200 0.062 0.000 2.118 53 E HA -0.201 4.149 4.350 0.000 0.000 0.195 53 E C 2.257 178.863 176.600 0.010 0.000 0.992 53 E CA 1.450 57.866 56.400 0.027 0.000 0.804 53 E CB 0.137 29.844 29.700 0.013 0.000 0.741 53 E HN 0.273 nan 8.360 nan 0.000 0.458 54 V N 1.285 121.208 119.914 0.015 0.000 2.343 54 V HA -0.260 3.860 4.120 0.000 0.000 0.247 54 V C 2.514 178.695 176.094 0.145 0.000 1.051 54 V CA 1.825 64.139 62.300 0.023 0.000 1.036 54 V CB -0.777 31.041 31.823 -0.009 0.000 0.654 54 V HN 0.473 nan 8.190 nan 0.000 0.451 55 A N 0.084 123.022 122.820 0.196 0.000 1.933 55 A HA -0.243 4.077 4.320 0.000 0.000 0.218 55 A C 2.183 179.894 177.584 0.211 0.000 1.175 55 A CA 1.951 54.167 52.037 0.298 0.000 0.628 55 A CB -0.484 18.697 19.000 0.302 0.000 0.814 55 A HN 0.574 nan 8.150 nan 0.000 0.444 56 E N 0.655 120.918 120.200 0.106 0.000 2.110 56 E HA -0.163 4.187 4.350 0.000 0.000 0.193 56 E C 1.785 178.373 176.600 -0.020 0.000 0.988 56 E CA 1.777 58.207 56.400 0.050 0.000 0.804 56 E CB -0.321 29.394 29.700 0.025 0.000 0.745 56 E HN 0.608 nan 8.360 nan 0.000 0.458 57 K N -0.944 119.383 120.400 -0.121 0.000 2.283 57 K HA -0.075 4.245 4.320 0.000 0.000 0.202 57 K C 0.961 177.311 176.600 -0.417 0.000 1.048 57 K CA 0.972 57.072 56.287 -0.311 0.000 0.948 57 K CB -0.134 32.078 32.500 -0.481 0.000 0.742 57 K HN 0.222 nan 8.250 nan 0.000 0.458 58 F N 1.160 121.120 119.950 0.016 0.000 2.660 58 F HA 0.154 4.681 4.527 0.000 0.000 0.302 58 F C 0.083 175.888 175.800 0.008 0.000 1.103 58 F CA -0.431 57.574 58.000 0.008 0.000 1.340 58 F CB 0.033 39.039 39.000 0.009 0.000 1.048 58 F HN 0.008 nan 8.300 nan 0.000 0.551 59 N N 0.617 119.381 118.700 0.107 0.000 2.708 59 N HA -0.195 4.545 4.740 0.000 0.000 0.249 59 N C 0.351 175.918 175.510 0.095 0.000 1.097 59 N CA 0.934 54.030 53.050 0.078 0.000 0.710 59 N CB -1.548 36.970 38.487 0.052 0.000 1.032 59 N HN 0.423 nan 8.380 nan 0.000 0.551 60 S N -0.556 115.228 115.700 0.140 0.000 2.589 60 S HA 0.349 4.819 4.470 0.000 0.000 0.265 60 S C 1.021 175.700 174.600 0.131 0.000 1.342 60 S CA -0.030 58.247 58.200 0.129 0.000 1.005 60 S CB 1.483 64.834 63.200 0.252 0.000 0.909 60 S HN 0.427 nan 8.310 nan 0.000 0.555 61 S N 0.615 116.390 115.700 0.125 0.000 2.589 61 S HA 0.180 4.650 4.470 0.000 0.000 0.265 61 S C 0.788 175.476 174.600 0.145 0.000 1.342 61 S CA -0.146 58.125 58.200 0.119 0.000 1.005 61 S CB 0.337 63.604 63.200 0.112 0.000 0.909 61 S HN 0.837 nan 8.310 nan 0.000 0.555 62 E N 0.956 121.209 120.200 0.089 0.000 2.150 62 E HA -0.022 4.328 4.350 0.000 0.000 0.193 62 E C 1.959 178.577 176.600 0.031 0.000 0.985 62 E CA 1.699 58.132 56.400 0.056 0.000 0.814 62 E CB -0.767 28.949 29.700 0.026 0.000 0.752 62 E HN 0.842 nan 8.360 nan 0.000 0.466 63 T N -0.103 114.480 114.554 0.048 0.000 2.777 63 T HA -0.113 4.237 4.350 0.000 0.000 0.266 63 T C 1.550 176.278 174.700 0.047 0.000 1.040 63 T CA 1.044 63.126 62.100 -0.030 0.000 1.141 63 T CB -0.452 68.443 68.868 0.046 0.000 0.868 63 T HN 0.191 nan 8.240 nan 0.000 0.444 64 F N 2.140 122.165 119.950 0.126 0.000 2.234 64 F HA 0.060 4.587 4.527 0.000 0.000 0.299 64 F C 2.115 178.014 175.800 0.166 0.000 1.087 64 F CA 0.930 59.086 58.000 0.260 0.000 1.340 64 F CB -0.183 38.920 39.000 0.172 0.000 1.031 64 F HN -0.033 nan 8.300 nan 0.000 0.500 65 K N -0.033 120.448 120.400 0.135 0.000 2.057 65 K HA -0.185 4.135 4.320 0.000 0.000 0.207 65 K C 1.755 178.313 176.600 -0.070 0.000 1.049 65 K CA 1.627 57.932 56.287 0.031 0.000 0.931 65 K CB -0.357 32.181 32.500 0.064 0.000 0.714 65 K HN 0.237 nan 8.250 nan 0.000 0.440 66 D N 0.327 120.648 120.400 -0.133 0.000 2.117 66 D HA -0.133 4.507 4.640 0.000 0.000 0.197 66 D C 1.761 177.915 176.300 -0.243 0.000 0.987 66 D CA 1.109 54.972 54.000 -0.228 0.000 0.829 66 D CB -0.177 40.403 40.800 -0.366 0.000 0.961 66 D HN 0.068 nan 8.370 nan 0.000 0.460 67 F N 0.898 120.725 119.950 -0.206 0.000 2.216 67 F HA -0.042 4.485 4.527 0.000 0.000 0.300 67 F C 2.404 178.033 175.800 -0.284 0.000 1.085 67 F CA 0.398 58.245 58.000 -0.255 0.000 1.326 67 F CB -0.437 38.377 39.000 -0.310 0.000 1.027 67 F HN -0.027 nan 8.300 nan 0.000 0.497 68 I N -0.891 119.585 120.570 -0.157 0.000 2.233 68 I HA -0.153 4.017 4.170 0.000 0.000 0.243 68 I C 2.743 178.827 176.117 -0.055 0.000 1.093 68 I CA 1.298 62.518 61.300 -0.133 0.000 1.380 68 I CB -1.187 36.747 38.000 -0.111 0.000 1.067 68 I HN 0.149 nan 8.210 nan 0.000 0.413 69 G N 1.306 110.076 108.800 -0.049 0.000 2.442 69 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 69 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 69 G C 1.707 176.584 174.900 -0.038 0.000 1.141 69 G CA 0.613 45.692 45.100 -0.035 0.000 0.763 69 G HN 0.299 nan 8.290 nan 0.000 0.554 70 I N -0.006 120.539 120.570 -0.041 0.000 2.252 70 I HA -0.171 3.999 4.170 0.000 0.000 0.245 70 I C 2.812 178.923 176.117 -0.009 0.000 1.102 70 I CA 1.368 62.658 61.300 -0.016 0.000 1.385 70 I CB -0.155 37.847 38.000 0.003 0.000 1.064 70 I HN 0.189 nan 8.210 nan 0.000 0.414 71 Q N 1.143 120.931 119.800 -0.020 0.000 2.096 71 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 71 Q C 2.048 178.011 176.000 -0.062 0.000 0.982 71 Q CA 1.894 57.675 55.803 -0.037 0.000 0.850 71 Q CB -0.091 28.616 28.738 -0.052 0.000 0.901 71 Q HN 0.367 nan 8.270 nan 0.000 0.422 72 I N 0.456 120.974 120.570 -0.087 0.000 2.202 72 I HA -0.213 3.957 4.170 0.000 0.000 0.242 72 I C 2.305 178.383 176.117 -0.065 0.000 1.091 72 I CA 1.887 63.114 61.300 -0.122 0.000 1.368 72 I CB -1.900 36.009 38.000 -0.152 0.000 1.058 72 I HN 0.469 nan 8.210 nan 0.000 0.410 73 T N -0.708 113.826 114.554 -0.033 0.000 2.759 73 T HA -0.213 4.137 4.350 0.000 0.000 0.269 73 T C 2.029 176.731 174.700 0.003 0.000 1.042 73 T CA 1.148 63.245 62.100 -0.004 0.000 1.140 73 T CB -0.451 68.426 68.868 0.015 0.000 0.864 73 T HN 0.297 nan 8.240 nan 0.000 0.455 74 R N 0.928 121.427 120.500 -0.002 0.000 2.148 74 R HA 0.281 4.621 4.340 0.000 0.000 0.223 74 R C 2.942 179.240 176.300 -0.003 0.000 1.088 74 R CA 0.927 57.031 56.100 0.006 0.000 0.985 74 R CB -0.494 29.810 30.300 0.007 0.000 0.880 74 R HN 0.559 nan 8.270 nan 0.000 0.451 75 A N 1.640 124.445 122.820 -0.025 0.000 1.873 75 A HA -0.159 4.161 4.320 0.000 0.000 0.215 75 A C 1.680 179.254 177.584 -0.017 0.000 1.186 75 A CA 1.306 53.323 52.037 -0.033 0.000 0.616 75 A CB -0.351 18.606 19.000 -0.072 0.000 0.823 75 A HN 0.215 nan 8.150 nan 0.000 0.442 76 N N 0.747 119.439 118.700 -0.013 0.000 2.120 76 N HA -0.124 4.616 4.740 0.000 0.000 0.188 76 N C 1.856 177.379 175.510 0.022 0.000 1.024 76 N CA 1.631 54.685 53.050 0.007 0.000 0.852 76 N CB -0.689 37.806 38.487 0.014 0.000 1.003 76 N HN 0.457 nan 8.380 nan 0.000 0.424 77 A N 1.135 123.971 122.820 0.027 0.000 1.978 77 A HA -0.110 4.210 4.320 0.000 0.000 0.220 77 A C 2.238 179.842 177.584 0.033 0.000 1.170 77 A CA 1.253 53.312 52.037 0.038 0.000 0.636 77 A CB -0.520 18.507 19.000 0.045 0.000 0.810 77 A HN 0.238 nan 8.150 nan 0.000 0.448 78 M N -0.796 118.818 119.600 0.022 0.000 2.296 78 M HA -0.024 4.456 4.480 0.000 0.000 0.265 78 M C 1.880 178.190 176.300 0.016 0.000 1.064 78 M CA 0.975 56.285 55.300 0.018 0.000 1.109 78 M CB -0.353 32.251 32.600 0.008 0.000 1.396 78 M HN 0.374 nan 8.290 nan 0.000 0.430 79 L N -0.296 120.937 121.223 0.016 0.000 2.093 79 L HA -0.174 4.166 4.340 0.000 0.000 0.208 79 L C 2.360 179.241 176.870 0.019 0.000 1.085 79 L CA 0.947 55.797 54.840 0.017 0.000 0.755 79 L CB -0.464 41.608 42.059 0.021 0.000 0.904 79 L HN 0.358 nan 8.230 nan 0.000 0.435 80 L N -0.221 121.016 121.223 0.024 0.000 2.072 80 L HA -0.183 4.157 4.340 0.000 0.000 0.205 80 L C 2.501 179.382 176.870 0.018 0.000 1.079 80 L CA 1.187 56.038 54.840 0.018 0.000 0.752 80 L CB -0.049 42.026 42.059 0.026 0.000 0.906 80 L HN 0.174 nan 8.230 nan 0.000 0.436 81 I N -0.222 120.364 120.570 0.027 0.000 2.264 81 I HA -0.331 3.839 4.170 0.000 0.000 0.248 81 I C 2.689 178.817 176.117 0.018 0.000 1.111 81 I CA 1.205 62.523 61.300 0.030 0.000 1.382 81 I CB -0.442 37.580 38.000 0.037 0.000 1.060 81 I HN 0.295 nan 8.210 nan 0.000 0.418 82 A N 0.683 123.511 122.820 0.013 0.000 1.873 82 A HA -0.107 4.213 4.320 0.000 0.000 0.215 82 A C 2.527 180.115 177.584 0.006 0.000 1.186 82 A CA 1.656 53.697 52.037 0.007 0.000 0.616 82 A CB -0.795 18.209 19.000 0.006 0.000 0.823 82 A HN 0.417 nan 8.150 nan 0.000 0.442 83 A N -0.686 122.137 122.820 0.006 0.000 2.070 83 A HA 0.078 4.398 4.320 0.000 0.000 0.220 83 A C 1.950 179.536 177.584 0.004 0.000 1.159 83 A CA 1.235 53.273 52.037 0.003 0.000 0.656 83 A CB -0.476 18.521 19.000 -0.005 0.000 0.800 83 A HN 0.463 nan 8.150 nan 0.000 0.453 84 L N -1.968 119.258 121.223 0.004 0.000 2.558 84 L HA 0.062 4.402 4.340 0.000 0.000 0.225 84 L C 1.238 178.112 176.870 0.007 0.000 1.128 84 L CA 0.003 54.845 54.840 0.003 0.000 0.868 84 L CB -0.230 41.833 42.059 0.007 0.000 1.006 84 L HN 0.414 nan 8.230 nan 0.000 0.454 85 R N -0.036 120.468 120.500 0.008 0.000 3.815 85 R HA -0.302 4.038 4.340 0.000 0.000 0.470 85 R C 0.997 177.301 176.300 0.005 0.000 0.241 85 R CA 1.646 57.749 56.100 0.006 0.000 1.481 85 R CB -0.920 29.384 30.300 0.008 0.000 0.988 85 R HN 0.051 nan 8.270 nan 0.000 0.570 86 E N 0.597 120.799 120.200 0.003 0.000 2.515 86 E HA -0.089 4.261 4.350 0.000 0.000 0.201 86 E C 1.179 177.784 176.600 0.008 0.000 1.071 86 E CA 1.080 57.482 56.400 0.002 0.000 0.880 86 E CB 0.005 29.704 29.700 -0.001 0.000 0.828 86 E HN 0.182 nan 8.360 nan 0.000 0.540 87 K N 0.310 120.715 120.400 0.009 0.000 2.356 87 K HA 0.253 4.573 4.320 0.000 0.000 0.195 87 K C 0.198 176.820 176.600 0.035 0.000 1.037 87 K CA 0.224 56.518 56.287 0.012 0.000 1.014 87 K CB 0.317 32.814 32.500 -0.006 0.000 0.815 87 K HN 0.081 nan 8.250 nan 0.000 0.507 88 A N -0.126 122.721 122.820 0.044 0.000 2.279 88 A HA 0.344 4.664 4.320 0.000 0.000 0.303 88 A C -1.095 176.566 177.584 0.129 0.000 1.108 88 A CA -0.510 51.575 52.037 0.081 0.000 0.830 88 A CB -0.014 19.024 19.000 0.063 0.000 1.106 88 A HN 0.273 nan 8.150 nan 0.000 0.493 89 Y N 1.862 122.169 120.300 0.012 0.000 2.402 89 Y HA 0.324 4.874 4.550 0.000 0.000 0.333 89 Y C -1.644 174.265 175.900 0.016 0.000 1.076 89 Y CA -1.469 56.641 58.100 0.015 0.000 1.299 89 Y CB 0.872 39.347 38.460 0.026 0.000 1.197 89 Y HN 0.530 nan 8.280 nan 0.000 0.517 90 P HA -0.186 nan 4.420 nan 0.000 0.216 90 P C -0.518 176.719 177.300 -0.105 0.000 1.150 90 P CA 1.811 64.813 63.100 -0.164 0.000 0.843 90 P CB -0.093 31.469 31.700 -0.231 0.000 0.787 91 V N -4.812 115.025 119.914 -0.129 0.000 2.850 91 V HA 0.386 4.506 4.120 0.000 0.000 0.315 91 V C 0.076 176.243 176.094 0.122 0.000 1.064 91 V CA -1.352 60.948 62.300 0.000 0.000 0.979 91 V CB 1.732 33.551 31.823 -0.005 0.000 1.039 91 V HN -0.357 nan 8.190 nan 0.000 0.452 92 V N 3.619 123.586 119.914 0.088 0.000 2.446 92 V HA 0.093 4.213 4.120 0.000 0.000 0.276 92 V C 0.596 176.761 176.094 0.118 0.000 1.030 92 V CA 0.003 62.361 62.300 0.096 0.000 1.033 92 V CB 0.829 32.686 31.823 0.056 0.000 0.993 92 V HN 0.716 nan 8.190 nan 0.000 0.477 93 V N 5.854 125.851 119.914 0.139 0.000 2.585 93 V HA 0.057 4.177 4.120 0.000 0.000 0.296 93 V C 1.169 177.289 176.094 0.044 0.000 1.035 93 V CA 0.362 62.729 62.300 0.111 0.000 1.084 93 V CB 0.817 32.683 31.823 0.072 0.000 0.953 93 V HN 0.993 nan 8.190 nan 0.000 0.483 94 E N 1.966 122.181 120.200 0.024 0.000 2.473 94 E HA 0.124 4.474 4.350 0.000 0.000 0.204 94 E C -0.383 176.141 176.600 -0.127 0.000 0.994 94 E CA 0.197 56.583 56.400 -0.023 0.000 0.945 94 E CB 0.621 30.328 29.700 0.011 0.000 0.990 94 E HN 1.014 nan 8.360 nan 0.000 0.493 95 D N -2.307 118.004 120.400 -0.149 0.000 2.570 95 D HA 0.152 4.792 4.640 0.000 0.000 0.244 95 D C 0.111 176.190 176.300 -0.369 0.000 1.178 95 D CA -0.767 53.023 54.000 -0.351 0.000 0.881 95 D CB 0.222 40.975 40.800 -0.077 0.000 1.453 95 D HN -0.300 nan 8.370 nan 0.000 0.447 96 F N -0.430 119.262 119.950 -0.431 0.000 2.126 96 F HA 0.002 4.529 4.527 0.000 0.000 0.299 96 F C 1.627 177.058 175.800 -0.614 0.000 1.096 96 F CA 0.644 58.176 58.000 -0.780 0.000 1.255 96 F CB -0.969 37.077 39.000 -1.590 0.000 0.997 96 F HN 0.483 nan 8.300 nan 0.000 0.479 97 W N 0.292 121.433 121.300 -0.266 0.000 2.421 97 W HA -0.040 4.620 4.660 0.000 0.000 0.270 97 W C 2.192 178.865 176.519 0.257 0.000 1.233 97 W CA 0.903 58.314 57.345 0.110 0.000 1.226 97 W CB -1.150 28.345 29.460 0.058 0.000 1.121 97 W HN 0.030 nan 8.180 nan 0.000 0.579 98 E N 1.236 121.645 120.200 0.348 0.000 2.107 98 E HA -0.078 4.272 4.350 0.000 0.000 0.191 98 E C 2.287 178.923 176.600 0.060 0.000 0.982 98 E CA 1.686 58.215 56.400 0.215 0.000 0.809 98 E CB -0.542 29.252 29.700 0.158 0.000 0.756 98 E HN 0.068 nan 8.360 nan 0.000 0.459 99 A N 0.028 122.898 122.820 0.082 0.000 1.933 99 A HA -0.161 4.159 4.320 0.000 0.000 0.218 99 A C 2.099 179.735 177.584 0.086 0.000 1.175 99 A CA 1.453 53.503 52.037 0.022 0.000 0.628 99 A CB -1.273 17.794 19.000 0.112 0.000 0.814 99 A HN 0.641 nan 8.150 nan 0.000 0.444 100 W N 1.041 122.411 121.300 0.117 0.000 2.358 100 W HA -0.176 4.484 4.660 0.000 0.000 0.303 100 W C 2.016 178.583 176.519 0.080 0.000 1.208 100 W CA 2.147 59.600 57.345 0.180 0.000 1.274 100 W CB -0.009 29.689 29.460 0.396 0.000 1.138 100 W HN 0.227 nan 8.180 nan 0.000 0.515 101 K N -0.038 120.477 120.400 0.190 0.000 2.057 101 K HA -0.151 4.169 4.320 0.000 0.000 0.207 101 K C 2.276 178.712 176.600 -0.273 0.000 1.049 101 K CA 1.466 57.708 56.287 -0.075 0.000 0.931 101 K CB -0.707 31.909 32.500 0.194 0.000 0.714 101 K HN 0.227 nan 8.250 nan 0.000 0.440 102 A N 1.265 123.836 122.820 -0.415 0.000 1.902 102 A HA -0.131 4.189 4.320 0.000 0.000 0.217 102 A C 2.414 179.850 177.584 -0.247 0.000 1.181 102 A CA 1.448 53.189 52.037 -0.494 0.000 0.623 102 A CB -0.711 17.787 19.000 -0.836 0.000 0.818 102 A HN 0.069 nan 8.150 nan 0.000 0.443 103 V N 0.234 119.990 119.914 -0.263 0.000 2.332 103 V HA -0.285 3.835 4.120 0.000 0.000 0.248 103 V C 2.711 178.647 176.094 -0.264 0.000 1.055 103 V CA 2.092 64.260 62.300 -0.221 0.000 1.038 103 V CB -0.783 30.910 31.823 -0.216 0.000 0.651 103 V HN 0.563 nan 8.190 nan 0.000 0.450 104 Q N -0.291 119.252 119.800 -0.429 0.000 2.170 104 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 104 Q C 2.025 177.909 176.000 -0.194 0.000 0.976 104 Q CA 1.334 56.906 55.803 -0.387 0.000 0.858 104 Q CB -0.396 27.979 28.738 -0.605 0.000 0.907 104 Q HN 0.550 nan 8.270 nan 0.000 0.433 105 L N 0.660 121.800 121.223 -0.140 0.000 2.591 105 L HA 0.034 4.374 4.340 0.000 0.000 0.228 105 L C -0.003 176.851 176.870 -0.026 0.000 1.133 105 L CA -0.043 54.772 54.840 -0.041 0.000 0.880 105 L CB 0.048 42.134 42.059 0.045 0.000 1.033 105 L HN 0.049 nan 8.230 nan 0.000 0.450 106 K N -0.191 120.173 120.400 -0.060 0.000 3.167 106 K HA -0.124 4.196 4.320 0.000 0.000 0.272 106 K C -0.521 176.071 176.600 -0.013 0.000 1.137 106 K CA 0.784 57.044 56.287 -0.046 0.000 0.800 106 K CB -1.624 30.853 32.500 -0.037 0.000 1.253 106 K HN 0.221 nan 8.250 nan 0.000 0.497 107 K N 0.269 120.671 120.400 0.004 0.000 2.318 107 K HA 0.491 4.811 4.320 0.000 0.000 0.249 107 K C 0.594 177.216 176.600 0.036 0.000 0.942 107 K CA -0.857 55.464 56.287 0.057 0.000 0.808 107 K CB 1.545 34.149 32.500 0.173 0.000 1.189 107 K HN 0.036 nan 8.250 nan 0.000 0.428 108 I N 5.045 125.649 120.570 0.057 0.000 2.363 108 I HA 0.085 4.255 4.170 0.000 0.000 0.292 108 I C -1.850 174.313 176.117 0.076 0.000 1.075 108 I CA -1.612 59.719 61.300 0.052 0.000 1.333 108 I CB 0.760 38.791 38.000 0.051 0.000 1.415 108 I HN 0.112 nan 8.210 nan 0.000 0.502 109 P HA 0.193 nan 4.420 nan 0.000 0.286 109 P C -0.788 176.558 177.300 0.077 0.000 1.269 109 P CA -0.248 62.867 63.100 0.025 0.000 0.787 109 P CB 1.815 33.461 31.700 -0.089 0.000 0.920 110 V N 5.263 125.241 119.914 0.106 0.000 2.378 110 V HA 0.361 4.481 4.120 0.000 0.000 0.288 110 V C 0.571 176.719 176.094 0.089 0.000 1.016 110 V CA -0.351 62.005 62.300 0.094 0.000 0.840 110 V CB 1.150 33.025 31.823 0.086 0.000 0.994 110 V HN 0.549 nan 8.190 nan 0.000 0.431 111 M N 2.803 122.452 119.600 0.081 0.000 2.654 111 M HA 0.721 5.201 4.480 0.000 0.000 0.310 111 M C 0.823 177.163 176.300 0.066 0.000 1.211 111 M CA -0.236 55.105 55.300 0.068 0.000 0.947 111 M CB 2.059 34.698 32.600 0.066 0.000 1.647 111 M HN 0.736 nan 8.290 nan 0.000 0.481 112 G N -0.226 108.607 108.800 0.056 0.000 3.135 112 G HA2 0.703 4.663 3.960 0.000 0.000 0.159 112 G HA3 0.703 4.663 3.960 0.000 0.000 0.159 112 G C -0.293 174.648 174.900 0.069 0.000 1.244 112 G CA -0.577 44.556 45.100 0.055 0.000 0.965 112 G HN 0.811 nan 8.290 nan 0.000 0.599 113 G N -1.903 106.939 108.800 0.069 0.000 2.621 113 G HA2 0.424 4.384 3.960 0.000 0.000 0.271 113 G HA3 0.424 4.384 3.960 0.000 0.000 0.271 113 G C 0.821 175.794 174.900 0.122 0.000 1.236 113 G CA 1.024 46.192 45.100 0.113 0.000 0.958 113 G HN 1.248 nan 8.290 nan 0.000 0.512 114 T N -5.086 109.608 114.554 0.233 0.000 3.154 114 T HA 0.220 4.570 4.350 0.000 0.000 0.258 114 T C 0.189 175.009 174.700 0.201 0.000 0.899 114 T CA 0.242 62.451 62.100 0.182 0.000 0.908 114 T CB 0.251 69.184 68.868 0.108 0.000 1.260 114 T HN 0.683 nan 8.240 nan 0.000 0.521 115 H N 1.109 120.109 119.070 -0.116 0.000 3.038 115 H HA 0.468 5.024 4.556 0.000 0.000 0.362 115 H C -3.389 171.481 175.328 -0.763 0.000 1.167 115 H CA -1.569 54.300 56.048 -0.298 0.000 1.197 115 H CB 2.410 32.230 29.762 0.095 0.000 1.840 115 H HN -0.080 nan 8.280 nan 0.000 0.540 116 P HA 0.099 nan 4.420 nan 0.000 0.268 116 P C 0.725 177.919 177.300 -0.178 0.000 1.208 116 P CA 2.487 65.269 63.100 -0.530 0.000 0.777 116 P CB 0.476 31.752 31.700 -0.707 0.000 0.875 117 G N 0.502 109.203 108.800 -0.165 0.000 2.284 117 G HA2 -0.200 3.760 3.960 0.000 0.000 0.247 117 G HA3 -0.200 3.760 3.960 0.000 0.000 0.247 117 G C -0.009 174.903 174.900 0.019 0.000 1.012 117 G CA 0.602 45.681 45.100 -0.035 0.000 0.618 117 G HN 0.937 nan 8.290 nan 0.000 0.521 118 H N -0.005 119.083 119.070 0.030 0.000 2.731 118 H HA 0.827 5.383 4.556 0.000 0.000 0.368 118 H C 0.247 175.585 175.328 0.015 0.000 1.168 118 H CA -0.155 55.907 56.048 0.022 0.000 1.181 118 H CB 1.073 30.853 29.762 0.031 0.000 1.743 118 H HN 0.439 nan 8.280 nan 0.000 0.547 119 T N -1.884 112.815 114.554 0.242 0.000 2.936 119 T HA 0.223 4.573 4.350 0.000 0.000 0.282 119 T C 1.139 175.955 174.700 0.194 0.000 1.003 119 T CA -0.196 61.995 62.100 0.151 0.000 1.005 119 T CB 1.011 69.930 68.868 0.085 0.000 1.097 119 T HN 0.821 nan 8.240 nan 0.000 0.532 120 T N -1.323 113.308 114.554 0.129 0.000 2.929 120 T HA -0.104 4.246 4.350 0.000 0.000 0.271 120 T C 1.155 175.901 174.700 0.078 0.000 1.085 120 T CA 1.050 63.218 62.100 0.113 0.000 1.125 120 T CB -0.558 68.362 68.868 0.087 0.000 0.874 120 T HN 0.600 nan 8.240 nan 0.000 0.494 121 D N 2.139 122.577 120.400 0.062 0.000 2.117 121 D HA 0.016 4.656 4.640 0.000 0.000 0.197 121 D C 2.460 178.768 176.300 0.012 0.000 0.987 121 D CA 1.429 55.451 54.000 0.035 0.000 0.829 121 D CB -0.599 40.219 40.800 0.031 0.000 0.961 121 D HN 0.562 nan 8.370 nan 0.000 0.460 122 A N 0.689 123.517 122.820 0.014 0.000 1.933 122 A HA -0.113 4.207 4.320 0.000 0.000 0.218 122 A C 2.532 180.056 177.584 -0.099 0.000 1.175 122 A CA 1.062 53.071 52.037 -0.048 0.000 0.628 122 A CB -0.634 18.341 19.000 -0.042 0.000 0.814 122 A HN 0.141 nan 8.150 nan 0.000 0.444 123 V N -0.176 119.701 119.914 -0.061 0.000 2.307 123 V HA -0.229 3.891 4.120 0.000 0.000 0.245 123 V C 3.051 179.189 176.094 0.073 0.000 1.045 123 V CA 1.929 64.240 62.300 0.019 0.000 1.024 123 V CB -1.252 30.623 31.823 0.086 0.000 0.651 123 V HN 0.598 nan 8.190 nan 0.000 0.449 124 A N -0.051 122.793 122.820 0.041 0.000 1.933 124 A HA -0.083 4.237 4.320 0.000 0.000 0.218 124 A C 2.410 179.967 177.584 -0.044 0.000 1.175 124 A CA 2.035 54.084 52.037 0.020 0.000 0.628 124 A CB -0.734 18.281 19.000 0.024 0.000 0.814 124 A HN 0.561 nan 8.150 nan 0.000 0.444 125 A N -0.314 122.469 122.820 -0.062 0.000 1.877 125 A HA -0.022 4.298 4.320 0.000 0.000 0.216 125 A C 2.140 179.628 177.584 -0.161 0.000 1.186 125 A CA 1.480 53.460 52.037 -0.095 0.000 0.620 125 A CB -0.591 18.362 19.000 -0.077 0.000 0.822 125 A HN 0.455 nan 8.150 nan 0.000 0.443 126 L N -0.531 120.565 121.223 -0.211 0.000 2.201 126 L HA -0.096 4.244 4.340 0.000 0.000 0.212 126 L C 2.503 178.954 176.870 -0.700 0.000 1.105 126 L CA 0.536 55.129 54.840 -0.412 0.000 0.775 126 L CB -0.261 41.565 42.059 -0.388 0.000 0.913 126 L HN 0.433 nan 8.230 nan 0.000 0.440 127 L N -0.276 120.660 121.223 -0.478 0.000 2.072 127 L HA -0.126 4.214 4.340 0.000 0.000 0.205 127 L C 2.663 179.438 176.870 -0.158 0.000 1.079 127 L CA 1.719 56.356 54.840 -0.339 0.000 0.752 127 L CB -0.544 41.534 42.059 0.031 0.000 0.906 127 L HN 0.249 nan 8.230 nan 0.000 0.436 128 A N -0.194 122.546 122.820 -0.133 0.000 1.933 128 A HA -0.274 4.046 4.320 0.000 0.000 0.218 128 A C 2.200 179.714 177.584 -0.118 0.000 1.175 128 A CA 1.810 53.784 52.037 -0.104 0.000 0.628 128 A CB -0.533 18.402 19.000 -0.109 0.000 0.814 128 A HN 0.621 nan 8.150 nan 0.000 0.444 129 E N -1.465 118.640 120.200 -0.159 0.000 2.107 129 E HA -0.177 4.173 4.350 0.000 0.000 0.191 129 E C 1.778 178.279 176.600 -0.165 0.000 0.982 129 E CA 1.159 57.465 56.400 -0.157 0.000 0.809 129 E CB -0.263 29.334 29.700 -0.171 0.000 0.756 129 E HN 0.589 nan 8.360 nan 0.000 0.459 130 F N 1.091 120.821 119.950 -0.367 0.000 2.146 130 F HA -0.027 4.500 4.527 0.000 0.000 0.298 130 F C 1.739 177.429 175.800 -0.182 0.000 1.096 130 F CA 1.113 58.898 58.000 -0.359 0.000 1.275 130 F CB 0.081 38.728 39.000 -0.587 0.000 1.008 130 F HN -0.014 nan 8.300 nan 0.000 0.480 131 L N 0.359 121.562 121.223 -0.032 0.000 2.599 131 L HA 0.017 4.357 4.340 0.000 0.000 0.230 131 L C 0.795 177.627 176.870 -0.064 0.000 1.141 131 L CA 0.376 55.215 54.840 -0.002 0.000 0.877 131 L CB -0.630 41.491 42.059 0.104 0.000 1.009 131 L HN 0.088 nan 8.230 nan 0.000 0.447 132 K N -0.084 120.247 120.400 -0.115 0.000 3.016 132 K HA -0.203 4.117 4.320 0.000 0.000 0.262 132 K C 0.540 177.102 176.600 -0.063 0.000 1.043 132 K CA 0.291 56.521 56.287 -0.096 0.000 0.761 132 K CB -1.488 30.956 32.500 -0.094 0.000 1.230 132 K HN 0.407 nan 8.250 nan 0.000 0.485 133 A N 0.907 123.690 122.820 -0.061 0.000 2.555 133 A HA -0.060 4.260 4.320 0.000 0.000 0.233 133 A C 1.160 178.700 177.584 -0.074 0.000 1.060 133 A CA 0.451 52.452 52.037 -0.060 0.000 0.759 133 A CB 0.255 19.206 19.000 -0.080 0.000 0.995 133 A HN 0.294 nan 8.150 nan 0.000 0.506 134 D N 0.132 120.488 120.400 -0.073 0.000 2.183 134 D HA 0.084 4.724 4.640 0.000 0.000 0.205 134 D C 0.362 176.596 176.300 -0.110 0.000 0.962 134 D CA 1.020 54.973 54.000 -0.080 0.000 0.849 134 D CB 0.182 40.942 40.800 -0.067 0.000 0.978 134 D HN 0.400 nan 8.370 nan 0.000 0.488 135 L N 0.700 121.832 121.223 -0.152 0.000 2.409 135 L HA 0.384 4.724 4.340 0.000 0.000 0.262 135 L C -1.787 174.942 176.870 -0.236 0.000 0.992 135 L CA -0.939 53.787 54.840 -0.189 0.000 0.817 135 L CB 2.935 44.855 42.059 -0.232 0.000 1.350 135 L HN -0.149 nan 8.230 nan 0.000 0.411 136 L N 4.267 125.363 121.223 -0.212 0.000 2.372 136 L HA 0.546 4.886 4.340 0.000 0.000 0.273 136 L C -1.324 175.420 176.870 -0.211 0.000 0.989 136 L CA -0.277 54.438 54.840 -0.209 0.000 0.841 136 L CB 1.723 43.702 42.059 -0.132 0.000 1.225 136 L HN 0.220 nan 8.230 nan 0.000 0.414 137 V N 6.045 125.791 119.914 -0.279 0.000 2.347 137 V HA 0.457 4.577 4.120 0.000 0.000 0.280 137 V C -0.251 175.840 176.094 -0.005 0.000 1.021 137 V CA -0.630 61.578 62.300 -0.153 0.000 0.847 137 V CB 1.631 33.358 31.823 -0.161 0.000 0.990 137 V HN 0.505 nan 8.190 nan 0.000 0.444 138 V N 7.043 126.958 119.914 0.002 0.000 2.311 138 V HA 0.433 4.553 4.120 0.000 0.000 0.275 138 V C 0.016 176.146 176.094 0.060 0.000 1.022 138 V CA -0.258 62.064 62.300 0.037 0.000 0.830 138 V CB 1.274 33.104 31.823 0.011 0.000 1.012 138 V HN 0.680 nan 8.190 nan 0.000 0.452 139 I N 4.877 125.509 120.570 0.103 0.000 2.306 139 I HA 0.367 4.537 4.170 0.000 0.000 0.288 139 I C 0.599 176.761 176.117 0.075 0.000 1.036 139 I CA 0.402 61.767 61.300 0.108 0.000 1.221 139 I CB 1.393 39.498 38.000 0.175 0.000 1.385 139 I HN 0.608 nan 8.210 nan 0.000 0.472 140 T N 3.189 117.771 114.554 0.048 0.000 2.708 140 T HA 0.299 4.649 4.350 0.000 0.000 0.256 140 T C 0.948 175.648 174.700 0.000 0.000 0.946 140 T CA -0.457 61.659 62.100 0.026 0.000 1.039 140 T CB 1.035 69.921 68.868 0.030 0.000 1.557 140 T HN 0.517 nan 8.240 nan 0.000 0.576 141 N N 0.180 118.876 118.700 -0.007 0.000 2.280 141 N HA 0.174 4.914 4.740 0.000 0.000 0.192 141 N C -0.166 175.333 175.510 -0.017 0.000 1.109 141 N CA 0.172 53.206 53.050 -0.027 0.000 0.855 141 N CB 0.901 39.369 38.487 -0.033 0.000 0.974 141 N HN 0.247 nan 8.380 nan 0.000 0.482 142 V N 0.579 120.500 119.914 0.010 0.000 2.864 142 V HA 0.186 4.306 4.120 0.000 0.000 0.314 142 V C 0.432 176.583 176.094 0.094 0.000 1.073 142 V CA -0.583 61.731 62.300 0.024 0.000 0.956 142 V CB 2.085 33.920 31.823 0.020 0.000 1.023 142 V HN -0.061 nan 8.190 nan 0.000 0.435 143 D N 2.928 123.419 120.400 0.151 0.000 2.228 143 D HA 0.055 4.695 4.640 0.000 0.000 0.203 143 D C 0.658 177.096 176.300 0.230 0.000 0.988 143 D CA 1.819 55.952 54.000 0.222 0.000 0.864 143 D CB 0.420 41.413 40.800 0.321 0.000 0.928 143 D HN 0.889 nan 8.370 nan 0.000 0.469 144 G N -0.996 107.985 108.800 0.302 0.000 2.441 144 G HA2 0.178 4.138 3.960 0.000 0.000 0.225 144 G HA3 0.178 4.138 3.960 0.000 0.000 0.225 144 G C -1.592 173.416 174.900 0.180 0.000 1.200 144 G CA -0.474 44.717 45.100 0.153 0.000 0.947 144 G HN -0.035 nan 8.290 nan 0.000 0.484 145 V N 2.006 121.942 119.914 0.037 0.000 2.304 145 V HA 0.529 4.649 4.120 0.000 0.000 0.269 145 V C -0.638 175.444 176.094 -0.019 0.000 1.036 145 V CA -0.367 61.965 62.300 0.053 0.000 0.840 145 V CB -0.284 31.543 31.823 0.007 0.000 1.036 145 V HN 0.473 nan 8.190 nan 0.000 0.466 157 K N 0.561 121.061 120.400 0.165 0.000 2.288 157 K HA 0.804 5.124 4.320 0.000 0.000 0.234 157 K C -0.320 176.216 176.600 -0.107 0.000 1.037 157 K CA 0.092 56.440 56.287 0.102 0.000 0.914 157 K CB 0.557 33.068 32.500 0.019 0.000 1.197 157 K HN 0.623 nan 8.250 nan 0.000 0.471 158 K N 1.344 121.516 120.400 -0.379 0.000 2.307 158 K HA 0.467 4.787 4.320 0.000 0.000 0.263 158 K C -0.961 175.439 176.600 -0.332 0.000 0.973 158 K CA -0.447 55.395 56.287 -0.742 0.000 0.846 158 K CB 0.645 32.520 32.500 -1.042 0.000 1.100 158 K HN 0.571 nan 8.250 nan 0.000 0.438 159 I N 5.707 126.127 120.570 -0.250 0.000 2.396 159 I HA 0.038 4.208 4.170 0.000 0.000 0.289 159 I C 0.915 176.967 176.117 -0.108 0.000 1.056 159 I CA -0.117 61.105 61.300 -0.130 0.000 1.365 159 I CB 1.202 39.153 38.000 -0.081 0.000 1.407 159 I HN 0.710 nan 8.210 nan 0.000 0.509 160 K N 4.688 125.043 120.400 -0.075 0.000 2.099 160 K HA 0.134 4.454 4.320 0.000 0.000 0.203 160 K C 0.080 176.669 176.600 -0.018 0.000 1.047 160 K CA 0.681 56.943 56.287 -0.043 0.000 0.963 160 K CB 0.204 32.677 32.500 -0.046 0.000 0.759 160 K HN 0.382 nan 8.250 nan 0.000 0.451 161 K N 1.166 121.551 120.400 -0.025 0.000 2.324 161 K HA 0.440 4.760 4.320 0.000 0.000 0.253 161 K C -0.240 176.349 176.600 -0.020 0.000 0.932 161 K CA -0.328 55.949 56.287 -0.016 0.000 0.799 161 K CB 2.186 34.675 32.500 -0.019 0.000 1.154 161 K HN 0.180 nan 8.250 nan 0.000 0.425 162 M N -0.863 118.727 119.600 -0.016 0.000 3.084 162 M HA 0.502 4.982 4.480 0.000 0.000 0.273 162 M C -1.633 174.657 176.300 -0.016 0.000 1.242 162 M CA -1.025 54.265 55.300 -0.017 0.000 0.819 162 M CB 1.995 34.584 32.600 -0.018 0.000 1.625 162 M HN 0.212 nan 8.290 nan 0.000 0.493 163 K N -0.213 120.177 120.400 -0.016 0.000 2.295 163 K HA 0.542 4.862 4.320 0.000 0.000 0.239 163 K C -2.365 174.225 176.600 -0.018 0.000 0.991 163 K CA -1.861 54.415 56.287 -0.018 0.000 0.845 163 K CB 1.977 34.466 32.500 -0.017 0.000 1.197 163 K HN 0.269 nan 8.250 nan 0.000 0.441 164 P HA -0.230 nan 4.420 nan 0.000 0.216 164 P C 0.375 177.666 177.300 -0.017 0.000 1.154 164 P CA 1.531 64.619 63.100 -0.021 0.000 0.865 164 P CB 0.297 31.982 31.700 -0.025 0.000 0.789 165 E N -0.417 119.773 120.200 -0.016 0.000 2.070 165 E HA -0.228 4.122 4.350 0.000 0.000 0.197 165 E C 2.030 178.624 176.600 -0.010 0.000 1.004 165 E CA 1.329 57.721 56.400 -0.013 0.000 0.805 165 E CB -0.877 28.815 29.700 -0.013 0.000 0.744 165 E HN 0.420 nan 8.360 nan 0.000 0.451 166 E N -0.179 120.015 120.200 -0.011 0.000 2.204 166 E HA -0.169 4.181 4.350 0.000 0.000 0.194 166 E C 1.831 178.427 176.600 -0.007 0.000 0.989 166 E CA 0.450 56.845 56.400 -0.009 0.000 0.824 166 E CB 0.008 29.702 29.700 -0.011 0.000 0.756 166 E HN 0.144 nan 8.360 nan 0.000 0.477 167 L N 0.558 121.776 121.223 -0.008 0.000 2.156 167 L HA -0.069 4.271 4.340 0.000 0.000 0.208 167 L C 1.959 178.827 176.870 -0.003 0.000 1.095 167 L CA 1.247 56.083 54.840 -0.006 0.000 0.770 167 L CB -0.141 41.913 42.059 -0.009 0.000 0.914 167 L HN 0.177 nan 8.230 nan 0.000 0.439 168 L N -0.879 120.341 121.223 -0.005 0.000 2.141 168 L HA -0.160 4.180 4.340 0.000 0.000 0.209 168 L C 2.402 179.272 176.870 -0.000 0.000 1.094 168 L CA 1.045 55.883 54.840 -0.003 0.000 0.763 168 L CB -0.449 41.606 42.059 -0.006 0.000 0.908 168 L HN 0.354 nan 8.230 nan 0.000 0.437 169 E N 0.199 120.399 120.200 -0.000 0.000 2.028 169 E HA -0.218 4.132 4.350 0.000 0.000 0.191 169 E C 2.172 178.776 176.600 0.006 0.000 0.988 169 E CA 1.108 57.509 56.400 0.002 0.000 0.799 169 E CB -0.074 29.626 29.700 0.000 0.000 0.755 169 E HN 0.294 nan 8.360 nan 0.000 0.447 170 I N 0.792 121.366 120.570 0.007 0.000 2.208 170 I HA -0.238 3.932 4.170 0.000 0.000 0.245 170 I C 2.261 178.387 176.117 0.015 0.000 1.097 170 I CA 0.996 62.304 61.300 0.013 0.000 1.363 170 I CB -0.434 37.576 38.000 0.016 0.000 1.051 170 I HN -0.038 nan 8.210 nan 0.000 0.413 171 V N 0.449 120.370 119.914 0.012 0.000 2.626 171 V HA -0.154 3.966 4.120 0.000 0.000 0.252 171 V C 2.380 178.481 176.094 0.011 0.000 1.067 171 V CA 1.899 64.207 62.300 0.012 0.000 1.081 171 V CB -1.350 30.479 31.823 0.009 0.000 0.686 171 V HN 0.570 nan 8.190 nan 0.000 0.468 172 G N -0.278 108.527 108.800 0.009 0.000 2.539 172 G HA2 0.044 4.004 3.960 0.000 0.000 0.215 172 G HA3 0.044 4.004 3.960 0.000 0.000 0.215 172 G C 1.019 175.924 174.900 0.009 0.000 1.141 172 G CA 0.654 45.759 45.100 0.008 0.000 0.806 172 G HN 0.602 nan 8.290 nan 0.000 0.533 183 V N 0.756 120.686 119.914 0.026 0.000 0.638 183 V HA -0.303 3.817 4.120 0.000 0.000 0.092 183 V C -0.271 175.840 176.094 0.029 0.000 1.438 183 V CA 2.743 65.064 62.300 0.034 0.000 3.263 183 V CB -0.978 30.874 31.823 0.049 0.000 0.519 183 V HN 0.635 nan 8.190 nan 0.000 0.523 184 I N 0.720 121.305 120.570 0.025 0.000 2.569 184 I HA 0.385 4.555 4.170 0.000 0.000 0.290 184 I C -0.534 175.594 176.117 0.019 0.000 1.088 184 I CA -0.231 61.081 61.300 0.020 0.000 1.047 184 I CB 1.581 39.589 38.000 0.014 0.000 1.237 184 I HN 0.600 nan 8.210 nan 0.000 0.421 185 D N 7.821 128.233 120.400 0.021 0.000 2.472 185 D HA 0.048 4.688 4.640 0.000 0.000 0.237 185 D C -1.763 174.547 176.300 0.017 0.000 1.141 185 D CA -0.792 53.222 54.000 0.024 0.000 0.875 185 D CB 1.270 42.092 40.800 0.036 0.000 1.192 185 D HN 0.182 nan 8.370 nan 0.000 0.450 186 P HA -0.157 nan 4.420 nan 0.000 0.215 186 P C 1.422 178.726 177.300 0.006 0.000 1.157 186 P CA 0.625 63.731 63.100 0.011 0.000 0.874 186 P CB 0.012 31.719 31.700 0.012 0.000 0.790 187 L N -0.456 120.775 121.223 0.013 0.000 2.083 187 L HA -0.099 4.241 4.340 0.000 0.000 0.209 187 L C 2.132 178.995 176.870 -0.011 0.000 1.083 187 L CA 2.023 56.867 54.840 0.006 0.000 0.752 187 L CB -1.558 40.516 42.059 0.025 0.000 0.899 187 L HN -0.124 nan 8.230 nan 0.000 0.433 188 A N -0.525 122.291 122.820 -0.006 0.000 1.898 188 A HA -0.037 4.283 4.320 0.000 0.000 0.216 188 A C 2.443 180.013 177.584 -0.024 0.000 1.181 188 A CA 1.620 53.645 52.037 -0.020 0.000 0.620 188 A CB -1.078 17.918 19.000 -0.007 0.000 0.819 188 A HN 0.563 nan 8.150 nan 0.000 0.442 189 A N -0.261 122.550 122.820 -0.014 0.000 1.930 189 A HA -0.126 4.194 4.320 0.000 0.000 0.217 189 A C 2.121 179.692 177.584 -0.021 0.000 1.175 189 A CA 1.848 53.876 52.037 -0.016 0.000 0.627 189 A CB -0.402 18.593 19.000 -0.007 0.000 0.815 189 A HN 0.548 nan 8.150 nan 0.000 0.443 190 K N -0.200 120.188 120.400 -0.020 0.000 2.057 190 K HA -0.072 4.248 4.320 0.000 0.000 0.206 190 K C 1.741 178.321 176.600 -0.034 0.000 1.050 190 K CA 1.525 57.799 56.287 -0.023 0.000 0.935 190 K CB -0.283 32.206 32.500 -0.019 0.000 0.715 190 K HN 0.498 nan 8.250 nan 0.000 0.439 191 I N 0.959 121.503 120.570 -0.044 0.000 2.315 191 I HA -0.241 3.929 4.170 0.000 0.000 0.248 191 I C 2.135 178.215 176.117 -0.062 0.000 1.117 191 I CA 0.952 62.215 61.300 -0.061 0.000 1.404 191 I CB -0.108 37.845 38.000 -0.079 0.000 1.071 191 I HN 0.148 nan 8.210 nan 0.000 0.419 192 I N 0.658 121.195 120.570 -0.054 0.000 2.394 192 I HA -0.247 3.923 4.170 0.000 0.000 0.251 192 I C 2.689 178.778 176.117 -0.046 0.000 1.136 192 I CA 1.169 62.437 61.300 -0.053 0.000 1.425 192 I CB -0.397 37.576 38.000 -0.045 0.000 1.079 192 I HN 0.192 nan 8.210 nan 0.000 0.425 193 A N 1.764 124.561 122.820 -0.039 0.000 1.855 193 A HA -0.159 4.161 4.320 0.000 0.000 0.213 193 A C 2.383 179.945 177.584 -0.036 0.000 1.195 193 A CA 1.205 53.222 52.037 -0.033 0.000 0.610 193 A CB -0.562 18.423 19.000 -0.026 0.000 0.837 193 A HN 0.460 nan 8.150 nan 0.000 0.444 194 R N -0.703 119.775 120.500 -0.038 0.000 2.200 194 R HA 0.004 4.344 4.340 0.000 0.000 0.234 194 R C 1.238 177.512 176.300 -0.044 0.000 1.127 194 R CA 1.962 58.039 56.100 -0.038 0.000 0.989 194 R CB -0.347 29.930 30.300 -0.038 0.000 0.869 194 R HN 0.307 nan 8.270 nan 0.000 0.459 195 S N -0.705 114.963 115.700 -0.052 0.000 2.520 195 S HA 0.235 4.705 4.470 0.000 0.000 0.219 195 S C 0.675 175.242 174.600 -0.055 0.000 1.028 195 S CA 0.191 58.356 58.200 -0.058 0.000 0.921 195 S CB 1.335 64.490 63.200 -0.074 0.000 0.844 195 S HN 0.681 nan 8.310 nan 0.000 0.495 196 G N 2.538 111.308 108.800 -0.050 0.000 2.289 196 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 196 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 196 G C -0.163 174.706 174.900 -0.053 0.000 1.089 196 G CA -0.229 44.843 45.100 -0.046 0.000 0.939 196 G HN 0.507 nan 8.290 nan 0.000 0.499 197 I N 0.416 120.951 120.570 -0.060 0.000 2.363 197 I HA 0.144 4.314 4.170 0.000 0.000 0.292 197 I C 1.134 177.212 176.117 -0.065 0.000 1.075 197 I CA -0.368 60.891 61.300 -0.069 0.000 1.333 197 I CB 0.937 38.889 38.000 -0.079 0.000 1.415 197 I HN 0.234 nan 8.210 nan 0.000 0.502 198 K N 6.071 126.431 120.400 -0.066 0.000 2.430 198 K HA 0.091 4.411 4.320 0.000 0.000 0.280 198 K C -0.589 175.966 176.600 -0.075 0.000 1.063 198 K CA 0.368 56.618 56.287 -0.062 0.000 1.071 198 K CB 0.324 32.787 32.500 -0.062 0.000 0.899 198 K HN 0.587 nan 8.250 nan 0.000 0.473 199 T N 5.238 119.754 114.554 -0.063 0.000 2.863 199 T HA 0.483 4.833 4.350 0.000 0.000 0.285 199 T C -0.295 174.365 174.700 -0.067 0.000 1.009 199 T CA -0.678 61.378 62.100 -0.073 0.000 0.989 199 T CB 0.989 69.821 68.868 -0.059 0.000 1.004 199 T HN 0.476 nan 8.240 nan 0.000 0.455 200 I N 2.371 122.883 120.570 -0.096 0.000 2.436 200 I HA 0.441 4.611 4.170 0.000 0.000 0.289 200 I C -0.847 175.199 176.117 -0.119 0.000 1.010 200 I CA -1.034 60.186 61.300 -0.133 0.000 1.098 200 I CB 1.979 39.844 38.000 -0.226 0.000 1.266 200 I HN 0.274 nan 8.210 nan 0.000 0.434 201 V N 7.461 127.318 119.914 -0.094 0.000 2.334 201 V HA 0.504 4.624 4.120 0.000 0.000 0.281 201 V C 0.043 176.112 176.094 -0.041 0.000 1.016 201 V CA -0.426 61.849 62.300 -0.042 0.000 0.832 201 V CB 1.299 33.121 31.823 -0.002 0.000 0.999 201 V HN 0.566 nan 8.190 nan 0.000 0.439 202 I N 1.790 122.346 120.570 -0.023 0.000 3.239 202 I HA 1.044 5.214 4.170 0.000 0.000 0.314 202 I C 0.391 176.540 176.117 0.053 0.000 1.126 202 I CA -0.812 60.495 61.300 0.011 0.000 0.973 202 I CB 2.330 40.319 38.000 -0.019 0.000 1.252 202 I HN 0.549 nan 8.210 nan 0.000 0.463 203 G N 0.749 109.591 108.800 0.070 0.000 2.613 203 G HA2 0.275 4.235 3.960 0.000 0.000 0.303 203 G HA3 0.275 4.235 3.960 0.000 0.000 0.303 203 G C 0.175 175.110 174.900 0.059 0.000 1.312 203 G CA -0.682 44.452 45.100 0.057 0.000 1.036 203 G HN 0.885 nan 8.290 nan 0.000 0.513 204 K N -0.655 119.752 120.400 0.012 0.000 2.211 204 K HA -0.104 4.216 4.320 0.000 0.000 0.204 204 K C 2.038 178.690 176.600 0.086 0.000 1.047 204 K CA 1.364 57.647 56.287 -0.007 0.000 0.935 204 K CB 0.054 32.455 32.500 -0.164 0.000 0.728 204 K HN 0.399 nan 8.250 nan 0.000 0.452 205 E N 1.205 121.448 120.200 0.071 0.000 2.028 205 E HA -0.167 4.183 4.350 0.000 0.000 0.191 205 E C 1.685 178.353 176.600 0.113 0.000 0.988 205 E CA 1.125 57.578 56.400 0.088 0.000 0.799 205 E CB -0.234 29.508 29.700 0.070 0.000 0.755 205 E HN 0.375 nan 8.360 nan 0.000 0.447 206 D N 0.470 120.939 120.400 0.114 0.000 2.219 206 D HA -0.071 4.569 4.640 0.000 0.000 0.205 206 D C 1.558 177.938 176.300 0.134 0.000 0.970 206 D CA 0.965 55.041 54.000 0.126 0.000 0.851 206 D CB -0.052 40.827 40.800 0.132 0.000 0.943 206 D HN 0.096 nan 8.370 nan 0.000 0.488 207 A N 0.644 123.557 122.820 0.156 0.000 2.248 207 A HA -0.128 4.192 4.320 0.000 0.000 0.210 207 A C 1.854 179.532 177.584 0.156 0.000 1.174 207 A CA 0.710 52.854 52.037 0.179 0.000 0.750 207 A CB -0.290 18.885 19.000 0.291 0.000 0.780 207 A HN 0.101 nan 8.150 nan 0.000 0.478 208 K N -0.544 119.950 120.400 0.157 0.000 2.459 208 K HA -0.012 4.308 4.320 0.000 0.000 0.193 208 K C -0.189 176.460 176.600 0.081 0.000 1.030 208 K CA 0.599 56.957 56.287 0.118 0.000 1.026 208 K CB 0.266 32.841 32.500 0.126 0.000 0.809 208 K HN 0.292 nan 8.250 nan 0.000 0.504 209 D N 0.383 120.839 120.400 0.094 0.000 2.714 209 D HA 0.087 4.727 4.640 0.000 0.000 0.264 209 D C 0.756 177.134 176.300 0.129 0.000 1.231 209 D CA -0.051 54.014 54.000 0.110 0.000 0.802 209 D CB 0.239 41.110 40.800 0.119 0.000 1.319 209 D HN -0.057 nan 8.370 nan 0.000 0.528 210 L N 0.710 121.989 121.223 0.093 0.000 2.012 210 L HA -0.161 4.179 4.340 0.000 0.000 0.210 210 L C 2.257 179.234 176.870 0.179 0.000 1.073 210 L CA 1.076 55.974 54.840 0.097 0.000 0.748 210 L CB -0.464 41.553 42.059 -0.070 0.000 0.891 210 L HN 0.298 nan 8.230 nan 0.000 0.431 211 F N 0.969 120.942 119.950 0.039 0.000 2.141 211 F HA -0.317 4.210 4.527 0.000 0.000 0.300 211 F C 2.595 178.447 175.800 0.087 0.000 1.079 211 F CA 1.818 59.858 58.000 0.066 0.000 1.264 211 F CB -0.152 38.872 39.000 0.040 0.000 1.011 211 F HN -0.016 nan 8.300 nan 0.000 0.487 212 R N -1.389 119.203 120.500 0.153 0.000 2.223 212 R HA 0.061 4.401 4.340 0.000 0.000 0.198 212 R C 2.032 178.383 176.300 0.085 0.000 0.984 212 R CA 0.849 56.995 56.100 0.077 0.000 1.018 212 R CB -0.347 30.029 30.300 0.127 0.000 0.945 212 R HN 0.181 nan 8.270 nan 0.000 0.479 213 V N 2.816 122.806 119.914 0.128 0.000 2.407 213 V HA -0.227 3.893 4.120 0.000 0.000 0.248 213 V C 2.277 178.456 176.094 0.142 0.000 1.055 213 V CA 1.925 64.326 62.300 0.168 0.000 1.049 213 V CB -0.504 31.405 31.823 0.144 0.000 0.662 213 V HN 0.394 nan 8.190 nan 0.000 0.455 214 I N -2.715 117.898 120.570 0.071 0.000 3.291 214 I HA -0.003 4.167 4.170 0.000 0.000 0.279 214 I C 1.845 177.935 176.117 -0.045 0.000 1.294 214 I CA 1.110 62.405 61.300 -0.008 0.000 1.428 214 I CB -0.435 37.529 38.000 -0.060 0.000 1.070 214 I HN 0.099 nan 8.210 nan 0.000 0.478 215 K N 1.781 122.164 120.400 -0.028 0.000 2.444 215 K HA 0.246 4.566 4.320 0.000 0.000 0.193 215 K C 1.393 177.993 176.600 -0.001 0.000 1.024 215 K CA 0.752 57.014 56.287 -0.041 0.000 1.077 215 K CB 0.421 32.884 32.500 -0.061 0.000 0.833 215 K HN 0.609 nan 8.250 nan 0.000 0.517 216 G N 2.064 110.902 108.800 0.062 0.000 2.176 216 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 216 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 216 G C -0.215 174.633 174.900 -0.086 0.000 0.986 216 G CA 0.164 45.287 45.100 0.037 0.000 0.643 216 G HN 0.387 nan 8.290 nan 0.000 0.522 217 D N 1.134 121.534 120.400 0.000 0.000 2.422 217 D HA 0.541 5.181 4.640 0.000 0.000 0.227 217 D C 0.290 176.621 176.300 0.051 0.000 1.190 217 D CA -0.026 53.955 54.000 -0.033 0.000 0.905 217 D CB -0.311 40.499 40.800 0.017 0.000 1.034 217 D HN 0.813 nan 8.370 nan 0.000 0.507 218 H N -0.239 118.845 119.070 0.024 0.000 2.969 218 H HA 0.388 4.944 4.556 0.000 0.000 0.304 218 H C -1.280 174.063 175.328 0.024 0.000 1.400 218 H CA -1.077 54.991 56.048 0.033 0.000 1.182 218 H CB 0.375 30.161 29.762 0.040 0.000 1.865 218 H HN -0.007 nan 8.280 nan 0.000 0.512 219 N N 0.631 119.448 118.700 0.195 0.000 2.839 219 N HA 0.307 5.047 4.740 0.000 0.000 0.314 219 N C -0.079 175.552 175.510 0.202 0.000 1.449 219 N CA 0.496 53.620 53.050 0.123 0.000 1.050 219 N CB 1.309 39.845 38.487 0.082 0.000 1.364 219 N HN 0.796 nan 8.380 nan 0.000 0.512 220 G N -0.578 108.479 108.800 0.429 0.000 3.122 220 G HA2 0.466 4.426 3.960 0.000 0.000 0.180 220 G HA3 0.466 4.426 3.960 0.000 0.000 0.180 220 G C -0.686 174.324 174.900 0.183 0.000 1.279 220 G CA -0.120 45.123 45.100 0.238 0.000 0.987 220 G HN 0.063 nan 8.290 nan 0.000 0.589 221 T N 0.497 115.109 114.554 0.096 0.000 2.829 221 T HA 0.583 4.933 4.350 0.000 0.000 0.280 221 T C -0.732 174.009 174.700 0.067 0.000 0.999 221 T CA -0.117 62.018 62.100 0.059 0.000 0.983 221 T CB 1.597 70.465 68.868 0.000 0.000 0.968 221 T HN 0.317 nan 8.240 nan 0.000 0.446 222 T N 3.791 118.389 114.554 0.072 0.000 2.821 222 T HA 0.463 4.813 4.350 0.000 0.000 0.307 222 T C 0.095 174.801 174.700 0.010 0.000 1.034 222 T CA -0.443 61.689 62.100 0.052 0.000 0.953 222 T CB -0.099 68.819 68.868 0.083 0.000 0.968 222 T HN 0.431 nan 8.240 nan 0.000 0.462 223 I N 4.804 125.369 120.570 -0.008 0.000 2.297 223 I HA 0.440 4.610 4.170 0.000 0.000 0.291 223 I C 0.308 176.410 176.117 -0.024 0.000 1.033 223 I CA -0.472 60.818 61.300 -0.017 0.000 1.253 223 I CB 0.525 38.513 38.000 -0.021 0.000 1.396 223 I HN 0.672 nan 8.210 nan 0.000 0.476 224 E N 6.461 126.647 120.200 -0.022 0.000 2.375 224 E HA 0.549 4.899 4.350 0.000 0.000 0.280 224 E C -3.006 173.579 176.600 -0.024 0.000 0.972 224 E CA -1.948 54.436 56.400 -0.027 0.000 0.782 224 E CB 1.719 31.403 29.700 -0.027 0.000 1.229 224 E HN 0.102 nan 8.360 nan 0.000 0.439 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 225 P CB 0.000 31.684 31.700 -0.027 0.000 0.726