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 2jao_1_A DATA FIRST_RESID 4 DATA SEQUENCE KRPVRVLVNM DGVLADFESG LLQGFRRRFP EEPHVPLEQR RGFLANEQYG DATA SEQUENCE ALRPDLAEKV ASVYESPGFF LNLEPIPGAL DALREMNDMK DTEVFICTTP DATA SEQUENCE LLKYDHCVGE KYRWVEQNLG PEFVERIILT RDKTVVMGDL LIDDKDNIQG DATA SEQUENCE LEETPSWEHI LFTCCHNQHL ALPPTRRRLL SWSDNWRGII ESKRAS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.618 176.600 0.029 0.000 0.988 4 K CA 0.000 56.302 56.287 0.025 0.000 0.838 4 K CB 0.000 32.513 32.500 0.021 0.000 1.064 5 R N 2.723 123.242 120.500 0.032 0.000 2.474 5 R HA -0.055 4.286 4.340 0.001 0.000 0.275 5 R C -2.178 174.149 176.300 0.046 0.000 0.945 5 R CA -0.228 55.895 56.100 0.039 0.000 1.115 5 R CB -0.378 29.948 30.300 0.042 0.000 0.874 5 R HN 0.103 nan 8.270 nan 0.000 0.421 6 P HA 0.027 nan 4.420 nan 0.000 0.270 6 P C -0.677 176.667 177.300 0.073 0.000 1.223 6 P CA -0.288 62.846 63.100 0.057 0.000 0.785 6 P CB 0.530 32.262 31.700 0.053 0.000 0.923 7 V N 2.928 122.891 119.914 0.082 0.000 2.432 7 V HA 0.281 4.402 4.120 0.001 0.000 0.275 7 V C 0.753 176.918 176.094 0.117 0.000 1.043 7 V CA -0.296 62.064 62.300 0.101 0.000 0.925 7 V CB 0.595 32.482 31.823 0.107 0.000 0.985 7 V HN 0.456 nan 8.190 nan 0.000 0.466 8 R N 3.853 124.435 120.500 0.137 0.000 2.338 8 R HA 0.670 5.010 4.340 0.001 0.000 0.317 8 R C -1.567 174.840 176.300 0.178 0.000 0.968 8 R CA -0.424 55.778 56.100 0.170 0.000 0.849 8 R CB 1.613 32.036 30.300 0.205 0.000 1.128 8 R HN 0.546 nan 8.270 nan 0.000 0.448 9 V N 6.760 126.779 119.914 0.174 0.000 2.378 9 V HA 0.332 4.452 4.120 0.001 0.000 0.288 9 V C -0.133 176.052 176.094 0.151 0.000 1.016 9 V CA -0.808 61.583 62.300 0.152 0.000 0.840 9 V CB 1.486 33.394 31.823 0.142 0.000 0.994 9 V HN 0.659 nan 8.190 nan 0.000 0.431 10 L N 5.485 126.768 121.223 0.099 0.000 2.265 10 L HA 0.606 4.947 4.340 0.001 0.000 0.288 10 L C -0.507 176.364 176.870 0.003 0.000 1.058 10 L CA -0.586 54.284 54.840 0.051 0.000 0.809 10 L CB 1.462 43.479 42.059 -0.070 0.000 1.179 10 L HN 0.366 nan 8.230 nan 0.000 0.429 11 V N 3.157 123.088 119.914 0.028 0.000 2.409 11 V HA 0.232 4.353 4.120 0.001 0.000 0.291 11 V C 0.284 176.361 176.094 -0.030 0.000 1.020 11 V CA -0.733 61.576 62.300 0.014 0.000 0.848 11 V CB 1.445 33.300 31.823 0.053 0.000 0.990 11 V HN 0.796 nan 8.190 nan 0.000 0.430 12 N N 3.462 122.119 118.700 -0.071 0.000 2.371 12 N HA 0.210 4.951 4.740 0.001 0.000 0.243 12 N C 0.691 176.146 175.510 -0.090 0.000 1.287 12 N CA -0.263 52.733 53.050 -0.090 0.000 0.911 12 N CB 1.280 39.707 38.487 -0.100 0.000 1.142 12 N HN 0.732 nan 8.380 nan 0.000 0.451 13 M N 0.904 120.442 119.600 -0.103 0.000 2.508 13 M HA 0.061 4.542 4.480 0.001 0.000 0.238 13 M C -0.296 175.908 176.300 -0.159 0.000 1.210 13 M CA 0.559 55.768 55.300 -0.151 0.000 1.231 13 M CB -0.013 32.483 32.600 -0.173 0.000 1.201 13 M HN 0.469 nan 8.290 nan 0.000 0.491 14 D N 0.627 120.961 120.400 -0.109 0.000 2.425 14 D HA 0.209 4.850 4.640 0.001 0.000 0.247 14 D C 0.771 177.074 176.300 0.005 0.000 1.147 14 D CA 1.424 55.394 54.000 -0.049 0.000 0.879 14 D CB 0.833 41.583 40.800 -0.083 0.000 1.179 14 D HN 0.809 nan 8.370 nan 0.000 0.456 15 G N 1.072 109.913 108.800 0.068 0.000 2.199 15 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 15 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 15 G C 0.814 175.752 174.900 0.063 0.000 0.982 15 G CA 0.368 45.552 45.100 0.139 0.000 0.632 15 G HN 0.477 nan 8.290 nan 0.000 0.529 16 V N -0.590 119.259 119.914 -0.107 0.000 3.102 16 V HA 0.360 4.481 4.120 0.001 0.000 0.225 16 V C 2.220 178.244 176.094 -0.116 0.000 1.301 16 V CA 1.322 63.362 62.300 -0.434 0.000 1.308 16 V CB 0.156 31.704 31.823 -0.458 0.000 1.129 16 V HN 0.220 nan 8.190 nan 0.000 0.502 17 L N 0.032 121.210 121.223 -0.073 0.000 2.388 17 L HA 0.580 4.920 4.340 0.001 0.000 0.209 17 L C 0.993 177.862 176.870 -0.001 0.000 1.061 17 L CA 0.790 55.625 54.840 -0.009 0.000 0.834 17 L CB 0.084 42.131 42.059 -0.019 0.000 1.029 17 L HN 0.257 nan 8.230 nan 0.000 0.473 18 A N -0.329 122.355 122.820 -0.226 0.000 2.330 18 A HA 0.353 4.674 4.320 0.001 0.000 0.327 18 A C -1.001 176.539 177.584 -0.073 0.000 1.155 18 A CA -0.383 51.450 52.037 -0.340 0.000 0.803 18 A CB 0.803 19.242 19.000 -0.935 0.000 1.208 18 A HN 0.026 nan 8.150 nan 0.000 0.477 19 D N 2.612 123.022 120.400 0.017 0.000 2.558 19 D HA 0.120 4.761 4.640 0.001 0.000 0.221 19 D C 0.642 176.972 176.300 0.051 0.000 1.143 19 D CA -0.236 53.809 54.000 0.075 0.000 1.010 19 D CB -0.364 40.488 40.800 0.087 0.000 1.068 19 D HN 0.451 nan 8.370 nan 0.000 0.511 20 F N 2.711 122.630 119.950 -0.051 0.000 2.102 20 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 20 F C 1.896 177.738 175.800 0.069 0.000 1.105 20 F CA 1.296 59.279 58.000 -0.029 0.000 1.239 20 F CB 0.395 39.398 39.000 0.006 0.000 0.991 20 F HN 0.194 nan 8.300 nan 0.000 0.474 21 E N 0.218 120.599 120.200 0.302 0.000 2.051 21 E HA -0.166 4.185 4.350 0.001 0.000 0.192 21 E C 2.420 179.074 176.600 0.091 0.000 0.991 21 E CA 1.539 58.068 56.400 0.216 0.000 0.799 21 E CB -0.702 29.157 29.700 0.264 0.000 0.748 21 E HN 0.386 nan 8.360 nan 0.000 0.449 22 S N 0.337 116.083 115.700 0.077 0.000 2.368 22 S HA -0.100 4.370 4.470 0.001 0.000 0.225 22 S C 2.059 176.666 174.600 0.012 0.000 1.030 22 S CA 1.127 59.358 58.200 0.052 0.000 0.999 22 S CB -0.506 62.727 63.200 0.054 0.000 0.844 22 S HN 0.465 nan 8.310 nan 0.000 0.459 23 G N 1.548 110.315 108.800 -0.056 0.000 2.422 23 G HA2 -0.144 3.816 3.960 0.001 0.000 0.218 23 G HA3 -0.144 3.816 3.960 0.001 0.000 0.218 23 G C 1.390 176.330 174.900 0.066 0.000 1.146 23 G CA 0.764 45.803 45.100 -0.102 0.000 0.769 23 G HN 0.405 nan 8.290 nan 0.000 0.547 24 L N 0.038 121.270 121.223 0.014 0.000 2.027 24 L HA 0.112 4.452 4.340 0.001 0.000 0.206 24 L C 2.511 179.415 176.870 0.057 0.000 1.074 24 L CA 1.404 56.236 54.840 -0.013 0.000 0.745 24 L CB -0.554 41.343 42.059 -0.271 0.000 0.898 24 L HN 0.179 nan 8.230 nan 0.000 0.433 25 L N -0.428 120.841 121.223 0.077 0.000 2.017 25 L HA -0.237 4.103 4.340 0.001 0.000 0.208 25 L C 2.490 179.445 176.870 0.142 0.000 1.073 25 L CA 1.859 56.785 54.840 0.143 0.000 0.745 25 L CB -0.799 41.344 42.059 0.139 0.000 0.894 25 L HN 0.442 nan 8.230 nan 0.000 0.432 26 Q N -0.902 118.950 119.800 0.087 0.000 2.124 26 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 26 Q C 2.073 178.111 176.000 0.064 0.000 0.977 26 Q CA 1.361 57.199 55.803 0.057 0.000 0.850 26 Q CB -0.533 28.223 28.738 0.030 0.000 0.901 26 Q HN 0.691 nan 8.270 nan 0.000 0.429 27 G N 0.014 108.872 108.800 0.096 0.000 2.403 27 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 27 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 27 G C 1.152 176.102 174.900 0.083 0.000 1.154 27 G CA 0.216 45.363 45.100 0.079 0.000 0.784 27 G HN 0.312 nan 8.290 nan 0.000 0.538 28 F N 1.539 121.504 119.950 0.026 0.000 2.113 28 F HA 0.046 4.575 4.527 0.003 0.000 0.297 28 F C 2.900 178.781 175.800 0.136 0.000 1.103 28 F CA 1.400 59.471 58.000 0.119 0.000 1.248 28 F CB 0.032 39.072 39.000 0.065 0.000 0.999 28 F HN -0.041 nan 8.300 nan 0.000 0.475 29 R N -0.159 120.445 120.500 0.172 0.000 2.115 29 R HA -0.143 4.197 4.340 0.001 0.000 0.230 29 R C 2.375 178.634 176.300 -0.068 0.000 1.111 29 R CA 1.399 57.518 56.100 0.030 0.000 0.976 29 R CB -0.453 29.835 30.300 -0.019 0.000 0.870 29 R HN 0.331 nan 8.270 nan 0.000 0.445 30 R N 1.004 121.458 120.500 -0.077 0.000 2.090 30 R HA -0.078 4.263 4.340 0.001 0.000 0.228 30 R C 2.200 178.373 176.300 -0.212 0.000 1.110 30 R CA 1.299 57.331 56.100 -0.113 0.000 0.973 30 R CB -0.005 30.247 30.300 -0.081 0.000 0.869 30 R HN 0.021 nan 8.270 nan 0.000 0.440 31 R N -0.944 119.360 120.500 -0.326 0.000 2.140 31 R HA 0.056 4.396 4.340 0.001 0.000 0.213 31 R C -0.179 175.572 176.300 -0.915 0.000 1.059 31 R CA 0.691 56.413 56.100 -0.630 0.000 1.000 31 R CB 0.334 30.162 30.300 -0.786 0.000 0.910 31 R HN 0.145 nan 8.270 nan 0.000 0.455 32 F N 1.094 120.777 119.950 -0.445 0.000 2.530 32 F HA 0.391 4.921 4.527 0.005 0.000 0.318 32 F C -1.791 173.822 175.800 -0.312 0.000 1.356 32 F CA -2.359 55.362 58.000 -0.465 0.000 1.135 32 F CB 1.750 40.252 39.000 -0.830 0.000 1.315 32 F HN -0.026 nan 8.300 nan 0.000 0.549 33 P HA -0.189 nan 4.420 nan 0.000 0.225 33 P C 1.132 178.451 177.300 0.032 0.000 1.148 33 P CA 1.337 64.418 63.100 -0.032 0.000 0.779 33 P CB 0.274 31.944 31.700 -0.051 0.000 0.780 34 E N -0.395 119.830 120.200 0.042 0.000 2.442 34 E HA 0.003 4.354 4.350 0.001 0.000 0.195 34 E C 0.313 176.978 176.600 0.108 0.000 1.030 34 E CA 0.503 56.943 56.400 0.066 0.000 0.869 34 E CB -0.178 29.551 29.700 0.048 0.000 0.857 34 E HN 0.232 nan 8.360 nan 0.000 0.505 35 E N 2.665 122.956 120.200 0.152 0.000 2.283 35 E HA 0.326 4.676 4.350 0.001 0.000 0.271 35 E C -2.126 174.667 176.600 0.322 0.000 1.031 35 E CA -2.374 54.159 56.400 0.221 0.000 0.868 35 E CB 0.698 30.544 29.700 0.244 0.000 1.094 35 E HN 0.095 nan 8.360 nan 0.000 0.401 36 P HA 0.013 nan 4.420 nan 0.000 0.266 36 P C -0.353 177.120 177.300 0.288 0.000 1.195 36 P CA 0.470 63.678 63.100 0.180 0.000 0.768 36 P CB 0.452 32.175 31.700 0.039 0.000 0.838 37 H N -0.627 118.494 119.070 0.085 0.000 2.907 37 H HA 0.545 5.103 4.556 0.002 0.000 0.361 37 H C -1.418 173.765 175.328 -0.242 0.000 1.194 37 H CA -1.245 54.799 56.048 -0.006 0.000 1.152 37 H CB 0.949 30.861 29.762 0.249 0.000 1.867 37 H HN 0.058 nan 8.280 nan 0.000 0.561 38 V N 2.528 122.261 119.914 -0.302 0.000 2.313 38 V HA 0.240 4.361 4.120 0.001 0.000 0.278 38 V C -2.259 173.854 176.094 0.031 0.000 1.017 38 V CA -1.592 60.524 62.300 -0.307 0.000 0.823 38 V CB 0.674 32.201 31.823 -0.493 0.000 1.010 38 V HN 0.602 nan 8.190 nan 0.000 0.443 39 P HA 0.156 nan 4.420 nan 0.000 0.266 39 P C 1.262 178.624 177.300 0.102 0.000 1.195 39 P CA -0.054 63.126 63.100 0.134 0.000 0.768 39 P CB 0.735 32.474 31.700 0.066 0.000 0.838 40 L N 1.391 122.690 121.223 0.127 0.000 2.051 40 L HA -0.234 4.106 4.340 0.001 0.000 0.214 40 L C 2.125 179.057 176.870 0.103 0.000 1.076 40 L CA 1.628 56.539 54.840 0.118 0.000 0.758 40 L CB -0.691 41.436 42.059 0.112 0.000 0.890 40 L HN 0.513 nan 8.230 nan 0.000 0.433 41 E N 0.151 120.404 120.200 0.089 0.000 2.265 41 E HA -0.211 4.139 4.350 0.001 0.000 0.196 41 E C 1.928 178.582 176.600 0.088 0.000 0.996 41 E CA 1.104 57.561 56.400 0.096 0.000 0.832 41 E CB 0.033 29.781 29.700 0.079 0.000 0.756 41 E HN 0.642 nan 8.360 nan 0.000 0.491 42 Q N -0.180 119.646 119.800 0.043 0.000 2.319 42 Q HA 0.086 4.426 4.340 0.001 0.000 0.202 42 Q C 0.165 176.171 176.000 0.011 0.000 0.896 42 Q CA -0.235 55.565 55.803 -0.006 0.000 0.942 42 Q CB 0.590 29.295 28.738 -0.056 0.000 1.083 42 Q HN -0.095 nan 8.270 nan 0.000 0.510 43 R N 2.016 122.557 120.500 0.068 0.000 2.538 43 R HA 0.120 4.461 4.340 0.001 0.000 0.282 43 R C -0.146 176.233 176.300 0.131 0.000 1.009 43 R CA 0.579 56.743 56.100 0.107 0.000 1.063 43 R CB 0.266 30.668 30.300 0.169 0.000 0.945 43 R HN 0.034 nan 8.270 nan 0.000 0.414 44 R N 0.875 121.441 120.500 0.110 0.000 2.574 44 R HA 0.456 4.796 4.340 0.001 0.000 0.288 44 R C -0.183 176.191 176.300 0.123 0.000 1.004 44 R CA -0.475 55.696 56.100 0.119 0.000 0.895 44 R CB 2.060 32.393 30.300 0.055 0.000 1.191 44 R HN 0.881 nan 8.270 nan 0.000 0.444 45 G N 1.682 110.582 108.800 0.167 0.000 2.716 45 G HA2 -0.292 3.668 3.960 0.001 0.000 0.686 45 G HA3 -0.292 3.668 3.960 0.001 0.000 0.686 45 G C 0.100 175.051 174.900 0.084 0.000 1.337 45 G CA -0.193 44.992 45.100 0.142 0.000 0.829 45 G HN 0.505 nan 8.290 nan 0.000 0.599 46 F N 1.307 121.184 119.950 -0.122 0.000 2.102 46 F HA 0.212 4.738 4.527 -0.002 0.000 0.298 46 F C 1.671 177.286 175.800 -0.308 0.000 1.105 46 F CA 1.480 59.249 58.000 -0.385 0.000 1.239 46 F CB -0.019 38.840 39.000 -0.235 0.000 0.991 46 F HN 0.408 nan 8.300 nan 0.000 0.474 47 L N 0.744 121.858 121.223 -0.182 0.000 2.283 47 L HA 0.282 4.622 4.340 0.001 0.000 0.287 47 L C 1.440 178.266 176.870 -0.074 0.000 1.073 47 L CA -0.165 54.553 54.840 -0.203 0.000 0.822 47 L CB 0.960 42.993 42.059 -0.043 0.000 1.186 47 L HN 0.131 nan 8.230 nan 0.000 0.436 48 A N 3.779 126.565 122.820 -0.055 0.000 1.972 48 A HA -0.187 4.133 4.320 0.001 0.000 0.219 48 A C 2.053 179.721 177.584 0.140 0.000 1.169 48 A CA 1.719 53.813 52.037 0.095 0.000 0.635 48 A CB -0.458 18.617 19.000 0.125 0.000 0.810 48 A HN 0.922 nan 8.150 nan 0.000 0.446 49 N N 0.238 118.995 118.700 0.094 0.000 2.188 49 N HA -0.180 4.561 4.740 0.001 0.000 0.184 49 N C 1.298 176.863 175.510 0.091 0.000 1.018 49 N CA 1.578 54.675 53.050 0.078 0.000 0.858 49 N CB -0.657 37.891 38.487 0.102 0.000 0.989 49 N HN 0.653 nan 8.380 nan 0.000 0.426 50 E N 0.514 120.759 120.200 0.076 0.000 2.077 50 E HA -0.217 4.134 4.350 0.001 0.000 0.193 50 E C 2.014 178.651 176.600 0.063 0.000 0.989 50 E CA 1.011 57.447 56.400 0.060 0.000 0.800 50 E CB -0.140 29.589 29.700 0.049 0.000 0.746 50 E HN 0.549 nan 8.360 nan 0.000 0.452 51 Q N -0.142 119.707 119.800 0.081 0.000 2.079 51 Q HA -0.171 4.169 4.340 0.001 0.000 0.200 51 Q C 1.731 177.738 176.000 0.012 0.000 0.974 51 Q CA 1.240 57.067 55.803 0.040 0.000 0.840 51 Q CB -0.024 28.732 28.738 0.031 0.000 0.898 51 Q HN 0.383 nan 8.270 nan 0.000 0.430 52 Y N -0.919 119.331 120.300 -0.084 0.000 2.293 52 Y HA -0.102 4.447 4.550 -0.000 0.000 0.291 52 Y C 2.266 178.116 175.900 -0.084 0.000 1.137 52 Y CA 0.956 58.983 58.100 -0.122 0.000 1.202 52 Y CB -0.187 38.155 38.460 -0.198 0.000 0.990 52 Y HN 0.274 nan 8.280 nan 0.000 0.537 53 G N -0.752 108.104 108.800 0.093 0.000 2.421 53 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 53 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 53 G C 1.812 176.721 174.900 0.015 0.000 1.143 53 G CA 0.726 45.851 45.100 0.043 0.000 0.784 53 G HN 0.434 nan 8.290 nan 0.000 0.541 54 A N 0.060 122.882 122.820 0.004 0.000 2.014 54 A HA 0.203 4.524 4.320 0.001 0.000 0.218 54 A C 2.252 179.815 177.584 -0.036 0.000 1.163 54 A CA 1.145 53.174 52.037 -0.015 0.000 0.652 54 A CB -0.249 18.740 19.000 -0.017 0.000 0.808 54 A HN 0.334 nan 8.150 nan 0.000 0.449 55 L N -1.221 119.966 121.223 -0.059 0.000 1.988 55 L HA 0.120 4.461 4.340 0.001 0.000 0.207 55 L C 1.166 178.010 176.870 -0.043 0.000 1.071 55 L CA 1.684 56.475 54.840 -0.082 0.000 0.744 55 L CB -0.092 41.872 42.059 -0.158 0.000 0.893 55 L HN 0.401 nan 8.230 nan 0.000 0.433 56 R N -1.929 118.559 120.500 -0.021 0.000 2.522 56 R HA 0.194 4.535 4.340 0.001 0.000 0.273 56 R C -2.188 174.117 176.300 0.007 0.000 1.133 56 R CA -1.375 54.723 56.100 -0.004 0.000 0.969 56 R CB 1.675 31.977 30.300 0.003 0.000 1.235 56 R HN -0.135 nan 8.270 nan 0.000 0.433 57 P HA -0.242 nan 4.420 nan 0.000 0.217 57 P C 0.656 177.957 177.300 0.001 0.000 1.158 57 P CA 1.686 64.789 63.100 0.005 0.000 0.887 57 P CB 0.155 31.856 31.700 0.002 0.000 0.792 58 D N -0.658 119.740 120.400 -0.004 0.000 2.264 58 D HA -0.120 4.520 4.640 0.001 0.000 0.208 58 D C 1.768 178.046 176.300 -0.036 0.000 0.966 58 D CA 0.849 54.838 54.000 -0.019 0.000 0.864 58 D CB -0.878 39.911 40.800 -0.019 0.000 0.933 58 D HN 0.245 nan 8.370 nan 0.000 0.499 59 L N 0.415 121.636 121.223 -0.003 0.000 2.376 59 L HA 0.015 4.355 4.340 0.001 0.000 0.219 59 L C 2.794 179.654 176.870 -0.016 0.000 1.133 59 L CA 0.640 55.494 54.840 0.023 0.000 0.816 59 L CB -0.334 41.805 42.059 0.135 0.000 0.933 59 L HN 0.033 nan 8.230 nan 0.000 0.449 60 A N 0.299 123.115 122.820 -0.008 0.000 1.877 60 A HA -0.256 4.064 4.320 0.001 0.000 0.216 60 A C 2.268 179.797 177.584 -0.091 0.000 1.186 60 A CA 1.852 53.872 52.037 -0.028 0.000 0.620 60 A CB -0.410 18.593 19.000 0.006 0.000 0.822 60 A HN 0.436 nan 8.150 nan 0.000 0.443 61 E N -0.253 119.896 120.200 -0.084 0.000 2.150 61 E HA -0.179 4.172 4.350 0.001 0.000 0.193 61 E C 1.950 178.454 176.600 -0.160 0.000 0.985 61 E CA 1.331 57.669 56.400 -0.103 0.000 0.814 61 E CB -0.044 29.616 29.700 -0.065 0.000 0.752 61 E HN 0.631 nan 8.360 nan 0.000 0.466 62 K N -0.120 120.155 120.400 -0.209 0.000 2.031 62 K HA -0.071 4.249 4.320 0.001 0.000 0.205 62 K C 2.150 178.610 176.600 -0.234 0.000 1.049 62 K CA 1.029 57.089 56.287 -0.377 0.000 0.939 62 K CB -0.189 31.848 32.500 -0.771 0.000 0.717 62 K HN 0.022 nan 8.250 nan 0.000 0.438 63 V N 1.422 121.209 119.914 -0.212 0.000 2.343 63 V HA -0.249 3.872 4.120 0.001 0.000 0.247 63 V C 2.166 177.959 176.094 -0.501 0.000 1.051 63 V CA 2.083 64.196 62.300 -0.312 0.000 1.036 63 V CB -0.372 30.956 31.823 -0.826 0.000 0.654 63 V HN 0.383 nan 8.190 nan 0.000 0.451 64 A N 0.088 122.565 122.820 -0.571 0.000 1.978 64 A HA -0.217 4.103 4.320 0.001 0.000 0.220 64 A C 2.528 179.614 177.584 -0.829 0.000 1.170 64 A CA 2.364 53.769 52.037 -1.054 0.000 0.636 64 A CB -0.893 17.807 19.000 -0.500 0.000 0.810 64 A HN 0.837 nan 8.150 nan 0.000 0.448 65 S N -0.389 115.079 115.700 -0.388 0.000 2.419 65 S HA -0.108 4.362 4.470 0.001 0.000 0.233 65 S C 1.707 176.168 174.600 -0.231 0.000 1.016 65 S CA 1.377 59.450 58.200 -0.212 0.000 0.974 65 S CB -0.812 62.374 63.200 -0.023 0.000 0.786 65 S HN 0.265 nan 8.310 nan 0.000 0.492 66 V N 1.904 121.643 119.914 -0.292 0.000 2.270 66 V HA -0.141 3.980 4.120 0.001 0.000 0.245 66 V C 2.464 178.165 176.094 -0.656 0.000 1.043 66 V CA 1.954 64.054 62.300 -0.333 0.000 1.014 66 V CB -1.313 30.372 31.823 -0.229 0.000 0.645 66 V HN 0.842 nan 8.190 nan 0.000 0.447 67 Y N 0.378 120.197 120.300 -0.802 0.000 2.583 67 Y HA 0.134 4.683 4.550 -0.001 0.000 0.293 67 Y C 1.926 177.634 175.900 -0.321 0.000 1.157 67 Y CA 0.633 58.035 58.100 -1.163 0.000 1.315 67 Y CB -0.596 37.319 38.460 -0.909 0.000 1.021 67 Y HN 0.287 nan 8.280 nan 0.000 0.536 68 E N 0.672 120.804 120.200 -0.114 0.000 2.479 68 E HA 0.101 4.451 4.350 0.001 0.000 0.193 68 E C 0.180 176.837 176.600 0.095 0.000 1.049 68 E CA -0.106 56.353 56.400 0.098 0.000 0.870 68 E CB 0.310 30.015 29.700 0.009 0.000 0.944 68 E HN 0.253 nan 8.360 nan 0.000 0.492 69 S N 2.501 118.197 115.700 -0.007 0.000 2.565 69 S HA 0.160 4.631 4.470 0.001 0.000 0.276 69 S C -2.329 172.255 174.600 -0.025 0.000 1.326 69 S CA -1.251 56.927 58.200 -0.036 0.000 1.045 69 S CB 0.585 63.758 63.200 -0.045 0.000 0.918 69 S HN -0.028 nan 8.310 nan 0.000 0.505 70 P HA 0.138 nan 4.420 nan 0.000 0.264 70 P C 1.004 178.302 177.300 -0.002 0.000 1.183 70 P CA 1.003 63.941 63.100 -0.269 0.000 0.763 70 P CB 0.105 31.585 31.700 -0.367 0.000 0.807 71 G N 2.215 111.077 108.800 0.104 0.000 2.253 71 G HA2 -0.386 3.575 3.960 0.001 0.000 0.251 71 G HA3 -0.386 3.575 3.960 0.001 0.000 0.251 71 G C 0.814 175.794 174.900 0.134 0.000 0.998 71 G CA 0.280 45.448 45.100 0.113 0.000 0.621 71 G HN 0.505 nan 8.290 nan 0.000 0.524 72 F N 1.076 121.043 119.950 0.028 0.000 2.051 72 F HA 0.187 4.715 4.527 0.002 0.000 0.296 72 F C 2.377 178.118 175.800 -0.098 0.000 1.122 72 F CA 2.523 60.475 58.000 -0.079 0.000 1.201 72 F CB -0.417 38.478 39.000 -0.175 0.000 0.978 72 F HN 0.121 nan 8.300 nan 0.000 0.472 73 F N -0.066 119.943 119.950 0.099 0.000 2.134 73 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 73 F C 2.221 178.049 175.800 0.048 0.000 1.097 73 F CA 1.262 59.260 58.000 -0.003 0.000 1.264 73 F CB -1.165 37.933 39.000 0.163 0.000 1.001 73 F HN 0.052 nan 8.300 nan 0.000 0.479 74 L N 0.610 122.017 121.223 0.307 0.000 2.043 74 L HA -0.271 4.070 4.340 0.001 0.000 0.212 74 L C 1.338 178.378 176.870 0.284 0.000 1.075 74 L CA 2.134 57.152 54.840 0.298 0.000 0.752 74 L CB -0.896 41.285 42.059 0.203 0.000 0.891 74 L HN 0.098 nan 8.230 nan 0.000 0.432 75 N N -1.477 117.296 118.700 0.121 0.000 2.280 75 N HA 0.195 4.935 4.740 0.001 0.000 0.192 75 N C -0.290 175.247 175.510 0.045 0.000 1.109 75 N CA -0.252 52.838 53.050 0.066 0.000 0.855 75 N CB 0.051 38.536 38.487 -0.003 0.000 0.974 75 N HN 0.213 nan 8.380 nan 0.000 0.482 76 L N 1.739 122.980 121.223 0.029 0.000 2.525 76 L HA -0.015 4.325 4.340 0.001 0.000 0.278 76 L C 0.660 177.696 176.870 0.278 0.000 1.218 76 L CA 0.482 55.312 54.840 -0.018 0.000 0.878 76 L CB 0.308 42.237 42.059 -0.217 0.000 1.127 76 L HN 0.221 nan 8.230 nan 0.000 0.492 77 E N 4.058 124.339 120.200 0.136 0.000 2.390 77 E HA 0.193 4.543 4.350 0.001 0.000 0.261 77 E C -2.208 174.554 176.600 0.269 0.000 1.076 77 E CA -1.800 54.702 56.400 0.171 0.000 0.905 77 E CB 0.290 30.039 29.700 0.081 0.000 0.984 77 E HN 0.356 nan 8.360 nan 0.000 0.427 78 P HA 0.037 nan 4.420 nan 0.000 0.272 78 P C -0.275 177.137 177.300 0.187 0.000 1.223 78 P CA -0.171 63.112 63.100 0.306 0.000 0.784 78 P CB 0.486 32.284 31.700 0.162 0.000 0.923 79 I N 3.403 124.085 120.570 0.187 0.000 2.648 79 I HA 0.055 4.226 4.170 0.001 0.000 0.284 79 I C -1.840 174.398 176.117 0.202 0.000 1.153 79 I CA -1.924 59.499 61.300 0.205 0.000 1.426 79 I CB -0.205 37.950 38.000 0.259 0.000 1.381 79 I HN 0.180 nan 8.210 nan 0.000 0.571 80 P HA 0.083 nan 4.420 nan 0.000 0.261 80 P C 0.800 178.231 177.300 0.218 0.000 1.183 80 P CA 0.529 63.731 63.100 0.170 0.000 0.761 80 P CB 0.406 32.201 31.700 0.158 0.000 0.785 81 G N 2.824 111.696 108.800 0.119 0.000 2.179 81 G HA2 -0.344 3.616 3.960 0.001 0.000 0.260 81 G HA3 -0.344 3.616 3.960 0.001 0.000 0.260 81 G C 1.138 175.949 174.900 -0.148 0.000 0.977 81 G CA 0.508 45.661 45.100 0.088 0.000 0.641 81 G HN 0.685 nan 8.290 nan 0.000 0.533 82 A N 0.150 122.826 122.820 -0.240 0.000 1.873 82 A HA 0.347 4.668 4.320 0.001 0.000 0.215 82 A C 2.462 179.656 177.584 -0.650 0.000 1.186 82 A CA 1.847 53.440 52.037 -0.740 0.000 0.616 82 A CB -0.372 18.457 19.000 -0.284 0.000 0.823 82 A HN 0.815 nan 8.150 nan 0.000 0.442 83 L N -0.417 120.590 121.223 -0.360 0.000 2.027 83 L HA -0.181 4.160 4.340 0.001 0.000 0.206 83 L C 2.160 178.834 176.870 -0.328 0.000 1.074 83 L CA 1.445 56.076 54.840 -0.349 0.000 0.745 83 L CB -0.941 40.963 42.059 -0.258 0.000 0.898 83 L HN 0.266 nan 8.230 nan 0.000 0.433 84 D N 0.777 121.037 120.400 -0.233 0.000 2.092 84 D HA -0.199 4.441 4.640 0.001 0.000 0.193 84 D C 2.266 178.452 176.300 -0.190 0.000 0.994 84 D CA 1.738 55.650 54.000 -0.148 0.000 0.828 84 D CB -0.238 40.532 40.800 -0.051 0.000 0.963 84 D HN 0.318 nan 8.370 nan 0.000 0.450 85 A N 0.324 122.939 122.820 -0.341 0.000 1.933 85 A HA -0.134 4.187 4.320 0.001 0.000 0.218 85 A C 2.177 179.350 177.584 -0.686 0.000 1.175 85 A CA 1.034 52.781 52.037 -0.483 0.000 0.628 85 A CB -0.693 17.769 19.000 -0.898 0.000 0.814 85 A HN 0.216 nan 8.150 nan 0.000 0.444 86 L N -0.438 120.347 121.223 -0.730 0.000 2.109 86 L HA -0.044 4.296 4.340 0.001 0.000 0.207 86 L C 2.503 179.247 176.870 -0.210 0.000 1.086 86 L CA 1.593 56.111 54.840 -0.537 0.000 0.760 86 L CB -0.456 41.261 42.059 -0.571 0.000 0.910 86 L HN 0.326 nan 8.230 nan 0.000 0.437 87 R N -0.597 119.792 120.500 -0.185 0.000 2.083 87 R HA -0.220 4.120 4.340 0.001 0.000 0.237 87 R C 2.229 178.560 176.300 0.052 0.000 1.137 87 R CA 1.802 57.917 56.100 0.026 0.000 0.951 87 R CB -0.452 29.834 30.300 -0.024 0.000 0.851 87 R HN 0.490 nan 8.270 nan 0.000 0.434 88 E N 0.748 120.967 120.200 0.033 0.000 2.077 88 E HA -0.227 4.123 4.350 0.001 0.000 0.193 88 E C 2.050 178.765 176.600 0.192 0.000 0.989 88 E CA 1.093 57.579 56.400 0.144 0.000 0.800 88 E CB 0.001 29.861 29.700 0.266 0.000 0.746 88 E HN 0.247 nan 8.360 nan 0.000 0.452 89 M N 0.802 120.458 119.600 0.093 0.000 2.086 89 M HA -0.206 4.274 4.480 0.001 0.000 0.261 89 M C 2.019 178.373 176.300 0.090 0.000 1.067 89 M CA 1.865 57.225 55.300 0.100 0.000 1.116 89 M CB -0.186 32.293 32.600 -0.201 0.000 1.348 89 M HN 0.033 nan 8.290 nan 0.000 0.407 90 N N 0.510 119.246 118.700 0.060 0.000 2.289 90 N HA -0.171 4.569 4.740 0.001 0.000 0.184 90 N C 0.722 176.241 175.510 0.013 0.000 1.016 90 N CA 1.583 54.654 53.050 0.034 0.000 0.872 90 N CB -0.104 38.428 38.487 0.076 0.000 0.973 90 N HN 0.373 nan 8.380 nan 0.000 0.433 91 D N -0.588 119.843 120.400 0.050 0.000 2.350 91 D HA 0.051 4.691 4.640 0.001 0.000 0.213 91 D C 0.118 176.449 176.300 0.052 0.000 1.031 91 D CA 0.148 54.172 54.000 0.038 0.000 0.861 91 D CB -0.003 40.825 40.800 0.047 0.000 0.926 91 D HN 0.387 nan 8.370 nan 0.000 0.520 92 M N 1.458 121.107 119.600 0.082 0.000 2.245 92 M HA 0.032 4.512 4.480 0.001 0.000 0.344 92 M C 0.763 177.097 176.300 0.058 0.000 1.170 92 M CA 0.014 55.367 55.300 0.089 0.000 1.135 92 M CB 0.874 33.557 32.600 0.140 0.000 1.574 92 M HN -0.185 nan 8.290 nan 0.000 0.452 93 K N 2.553 122.982 120.400 0.048 0.000 2.326 93 K HA 0.023 4.343 4.320 0.001 0.000 0.275 93 K C -0.512 176.112 176.600 0.040 0.000 1.018 93 K CA -0.353 55.954 56.287 0.034 0.000 0.962 93 K CB 0.557 33.073 32.500 0.027 0.000 0.953 93 K HN 0.732 nan 8.250 nan 0.000 0.475 94 D N 1.141 121.560 120.400 0.032 0.000 2.708 94 D HA -0.127 4.514 4.640 0.001 0.000 0.236 94 D C -1.050 175.281 176.300 0.052 0.000 1.146 94 D CA 1.250 55.273 54.000 0.037 0.000 0.662 94 D CB -1.216 39.606 40.800 0.038 0.000 1.059 94 D HN 0.713 nan 8.370 nan 0.000 0.428 95 T N 0.608 115.192 114.554 0.049 0.000 2.928 95 T HA 0.453 4.804 4.350 0.001 0.000 0.296 95 T C -0.181 174.539 174.700 0.033 0.000 1.000 95 T CA -0.734 61.405 62.100 0.065 0.000 0.989 95 T CB 2.324 71.249 68.868 0.096 0.000 1.005 95 T HN -0.052 nan 8.240 nan 0.000 0.442 96 E N 1.689 121.912 120.200 0.039 0.000 2.199 96 E HA 0.610 4.961 4.350 0.001 0.000 0.265 96 E C -1.054 175.538 176.600 -0.014 0.000 0.882 96 E CA -0.806 55.583 56.400 -0.018 0.000 0.759 96 E CB 2.168 31.887 29.700 0.031 0.000 1.148 96 E HN 0.252 nan 8.360 nan 0.000 0.412 97 V N 4.074 123.908 119.914 -0.134 0.000 2.495 97 V HA 0.496 4.617 4.120 0.001 0.000 0.298 97 V C -0.865 175.081 176.094 -0.246 0.000 1.031 97 V CA -0.649 61.608 62.300 -0.073 0.000 0.871 97 V CB 0.753 32.565 31.823 -0.018 0.000 0.988 97 V HN 0.562 nan 8.190 nan 0.000 0.432 98 F N 3.653 123.620 119.950 0.029 0.000 2.563 98 F HA 0.635 5.163 4.527 0.001 0.000 0.316 98 F C 0.006 175.814 175.800 0.014 0.000 1.076 98 F CA -0.691 57.321 58.000 0.020 0.000 0.921 98 F CB 2.006 41.012 39.000 0.011 0.000 1.209 98 F HN 0.241 nan 8.300 nan 0.000 0.462 99 I N 2.699 123.399 120.570 0.215 0.000 2.321 99 I HA 0.268 4.439 4.170 0.001 0.000 0.291 99 I C -0.891 175.260 176.117 0.057 0.000 0.998 99 I CA -0.446 60.912 61.300 0.097 0.000 1.227 99 I CB 1.200 39.238 38.000 0.064 0.000 1.368 99 I HN 0.460 nan 8.210 nan 0.000 0.466 100 C N 5.747 125.048 119.300 0.002 0.000 2.293 100 C HA 0.701 5.162 4.460 0.001 0.000 0.323 100 C C 0.095 175.041 174.990 -0.072 0.000 1.240 100 C CA -0.007 58.987 59.018 -0.040 0.000 1.497 100 C CB 0.389 28.085 27.740 -0.073 0.000 2.171 100 C HN 0.857 nan 8.230 nan 0.000 0.465 101 T N 3.788 118.302 114.554 -0.067 0.000 2.909 101 T HA 0.596 4.947 4.350 0.001 0.000 0.299 101 T C -0.567 174.092 174.700 -0.068 0.000 1.073 101 T CA -0.053 61.999 62.100 -0.079 0.000 0.999 101 T CB 1.527 70.337 68.868 -0.096 0.000 1.098 101 T HN 0.652 nan 8.240 nan 0.000 0.477 102 T N 6.731 121.243 114.554 -0.070 0.000 2.743 102 T HA 0.573 4.924 4.350 0.001 0.000 0.292 102 T C -2.331 172.326 174.700 -0.072 0.000 0.972 102 T CA -0.871 61.197 62.100 -0.054 0.000 0.967 102 T CB 1.292 70.136 68.868 -0.039 0.000 0.926 102 T HN 0.507 nan 8.240 nan 0.000 0.459 103 P HA 0.361 nan 4.420 nan 0.000 0.278 103 P C -0.194 177.086 177.300 -0.033 0.000 1.258 103 P CA -0.741 62.308 63.100 -0.084 0.000 0.811 103 P CB 0.943 32.625 31.700 -0.031 0.000 1.063 104 L N 1.364 122.570 121.223 -0.027 0.000 2.483 104 L HA 0.017 4.357 4.340 0.001 0.000 0.276 104 L C 2.209 179.132 176.870 0.088 0.000 1.213 104 L CA -0.198 54.671 54.840 0.049 0.000 0.843 104 L CB -0.107 42.028 42.059 0.127 0.000 1.107 104 L HN 0.369 nan 8.230 nan 0.000 0.487 105 L N 1.678 122.955 121.223 0.090 0.000 2.191 105 L HA -0.125 4.216 4.340 0.001 0.000 0.212 105 L C 0.995 177.926 176.870 0.101 0.000 1.103 105 L CA 1.191 56.099 54.840 0.114 0.000 0.769 105 L CB -0.414 41.697 42.059 0.087 0.000 0.908 105 L HN 0.549 nan 8.230 nan 0.000 0.438 106 K N 0.896 121.326 120.400 0.050 0.000 2.111 106 K HA 0.018 4.338 4.320 0.001 0.000 0.249 106 K C 0.523 177.065 176.600 -0.097 0.000 1.157 106 K CA -0.184 56.059 56.287 -0.072 0.000 1.048 106 K CB 0.025 32.525 32.500 0.000 0.000 1.498 106 K HN 0.244 nan 8.250 nan 0.000 0.344 107 Y N -0.263 120.049 120.300 0.019 0.000 2.509 107 Y HA -0.062 4.489 4.550 0.001 0.000 0.293 107 Y C 0.708 176.590 175.900 -0.029 0.000 1.133 107 Y CA 0.359 58.455 58.100 -0.008 0.000 1.283 107 Y CB -0.363 38.084 38.460 -0.021 0.000 1.001 107 Y HN 0.322 nan 8.280 nan 0.000 0.555 108 D N 0.159 120.308 120.400 -0.419 0.000 2.116 108 D HA -0.212 4.428 4.640 0.001 0.000 0.193 108 D C 1.246 177.350 176.300 -0.327 0.000 0.998 108 D CA 2.146 55.907 54.000 -0.397 0.000 0.836 108 D CB -0.305 40.137 40.800 -0.597 0.000 0.951 108 D HN 0.563 nan 8.370 nan 0.000 0.449 109 H N -1.431 117.702 119.070 0.105 0.000 2.528 109 H HA 0.313 4.869 4.556 0.000 0.000 0.282 109 H C 1.002 176.482 175.328 0.254 0.000 1.097 109 H CA -0.266 55.891 56.048 0.180 0.000 1.121 109 H CB 0.191 30.069 29.762 0.193 0.000 1.590 109 H HN 0.246 nan 8.280 nan 0.000 0.553 110 C N 0.533 119.957 119.300 0.206 0.000 2.480 110 C HA 0.003 4.464 4.460 0.001 0.000 0.304 110 C C 2.733 177.691 174.990 -0.054 0.000 1.399 110 C CA 0.727 59.718 59.018 -0.046 0.000 1.900 110 C CB -0.865 26.768 27.740 -0.178 0.000 2.194 110 C HN 0.350 nan 8.230 nan 0.000 0.550 111 V N 1.372 121.317 119.914 0.052 0.000 2.307 111 V HA 0.164 4.284 4.120 0.001 0.000 0.245 111 V C 2.517 178.713 176.094 0.169 0.000 1.045 111 V CA 2.591 64.947 62.300 0.093 0.000 1.024 111 V CB -1.940 29.933 31.823 0.084 0.000 0.651 111 V HN 0.522 nan 8.190 nan 0.000 0.449 112 G N 0.027 108.905 108.800 0.131 0.000 2.421 112 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 112 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 112 G C 1.469 176.499 174.900 0.217 0.000 1.171 112 G CA 0.888 46.072 45.100 0.140 0.000 0.775 112 G HN 0.622 nan 8.290 nan 0.000 0.543 113 E N 0.431 120.765 120.200 0.224 0.000 2.160 113 E HA -0.122 4.228 4.350 0.001 0.000 0.195 113 E C 2.470 179.243 176.600 0.289 0.000 0.991 113 E CA 0.854 57.415 56.400 0.269 0.000 0.810 113 E CB -0.092 29.808 29.700 0.332 0.000 0.742 113 E HN 0.399 nan 8.360 nan 0.000 0.466 114 K N 0.019 120.548 120.400 0.214 0.000 2.057 114 K HA -0.147 4.173 4.320 0.001 0.000 0.206 114 K C 1.965 178.686 176.600 0.203 0.000 1.050 114 K CA 1.168 57.553 56.287 0.163 0.000 0.935 114 K CB -0.156 32.346 32.500 0.004 0.000 0.715 114 K HN 0.119 nan 8.250 nan 0.000 0.439 115 Y N 0.875 121.249 120.300 0.123 0.000 2.145 115 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 115 Y C 2.559 178.543 175.900 0.141 0.000 1.145 115 Y CA 1.447 59.619 58.100 0.120 0.000 1.148 115 Y CB -0.165 38.344 38.460 0.082 0.000 0.981 115 Y HN -0.012 nan 8.280 nan 0.000 0.507 116 R N -0.977 119.697 120.500 0.291 0.000 2.092 116 R HA -0.231 4.110 4.340 0.001 0.000 0.231 116 R C 2.121 178.527 176.300 0.177 0.000 1.119 116 R CA 1.615 57.835 56.100 0.199 0.000 0.970 116 R CB -0.716 29.689 30.300 0.175 0.000 0.864 116 R HN 0.487 nan 8.270 nan 0.000 0.440 117 W N 0.166 121.506 121.300 0.068 0.000 2.318 117 W HA -0.261 4.400 4.660 0.003 0.000 0.313 117 W C 1.781 178.296 176.519 -0.007 0.000 1.221 117 W CA 1.721 59.086 57.345 0.032 0.000 1.266 117 W CB -0.307 29.183 29.460 0.049 0.000 1.150 117 W HN -0.129 nan 8.180 nan 0.000 0.496 118 V N 0.369 120.465 119.914 0.303 0.000 2.358 118 V HA -0.319 3.801 4.120 0.001 0.000 0.246 118 V C 2.206 178.295 176.094 -0.009 0.000 1.047 118 V CA 2.361 64.748 62.300 0.144 0.000 1.035 118 V CB -1.012 30.891 31.823 0.133 0.000 0.658 118 V HN 0.295 nan 8.190 nan 0.000 0.452 119 E N -0.103 120.115 120.200 0.031 0.000 2.058 119 E HA -0.296 4.055 4.350 0.001 0.000 0.194 119 E C 2.248 178.805 176.600 -0.071 0.000 0.997 119 E CA 1.817 58.225 56.400 0.013 0.000 0.801 119 E CB -0.051 29.679 29.700 0.049 0.000 0.746 119 E HN 0.699 nan 8.360 nan 0.000 0.450 120 Q N -0.505 119.210 119.800 -0.141 0.000 2.163 120 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 120 Q C 1.596 177.397 176.000 -0.332 0.000 0.954 120 Q CA 1.296 56.977 55.803 -0.204 0.000 0.851 120 Q CB 0.114 28.739 28.738 -0.188 0.000 0.928 120 Q HN 0.254 nan 8.270 nan 0.000 0.459 121 N N -0.587 117.778 118.700 -0.558 0.000 2.405 121 N HA 0.075 4.816 4.740 0.001 0.000 0.175 121 N C 1.096 176.312 175.510 -0.491 0.000 1.051 121 N CA 0.586 53.226 53.050 -0.684 0.000 0.899 121 N CB 0.480 38.144 38.487 -1.372 0.000 1.000 121 N HN 0.075 nan 8.380 nan 0.000 0.451 122 L N -1.883 119.106 121.223 -0.391 0.000 2.666 122 L HA 0.494 4.835 4.340 0.001 0.000 0.184 122 L C 0.583 177.396 176.870 -0.094 0.000 1.092 122 L CA 0.153 54.768 54.840 -0.374 0.000 0.857 122 L CB 0.403 42.090 42.059 -0.621 0.000 1.281 122 L HN 0.156 nan 8.230 nan 0.000 0.489 123 G N -1.340 107.478 108.800 0.030 0.000 2.326 123 G HA2 0.014 3.975 3.960 0.001 0.000 0.413 123 G HA3 0.014 3.975 3.960 0.001 0.000 0.413 123 G C -2.709 172.269 174.900 0.130 0.000 1.444 123 G CA -0.705 44.452 45.100 0.095 0.000 1.002 123 G HN -0.220 nan 8.290 nan 0.000 0.649 124 P HA -0.124 nan 4.420 nan 0.000 0.217 124 P C 1.890 179.210 177.300 0.033 0.000 1.151 124 P CA 1.933 65.065 63.100 0.053 0.000 0.849 124 P CB 0.180 31.897 31.700 0.028 0.000 0.787 125 E N -0.543 119.654 120.200 -0.004 0.000 2.118 125 E HA -0.198 4.152 4.350 0.001 0.000 0.195 125 E C 1.753 178.206 176.600 -0.244 0.000 0.992 125 E CA 1.444 57.756 56.400 -0.147 0.000 0.804 125 E CB -1.480 28.071 29.700 -0.249 0.000 0.741 125 E HN 0.293 nan 8.360 nan 0.000 0.458 126 F N 1.318 121.232 119.950 -0.059 0.000 2.325 126 F HA -0.042 4.485 4.527 0.001 0.000 0.299 126 F C 2.528 178.295 175.800 -0.054 0.000 1.090 126 F CA 0.565 58.524 58.000 -0.069 0.000 1.392 126 F CB -0.220 38.737 39.000 -0.071 0.000 1.053 126 F HN -0.162 nan 8.300 nan 0.000 0.521 127 V N 0.243 120.227 119.914 0.117 0.000 2.392 127 V HA -0.303 3.818 4.120 0.001 0.000 0.249 127 V C 1.989 178.119 176.094 0.060 0.000 1.059 127 V CA 1.988 64.330 62.300 0.069 0.000 1.051 127 V CB -0.642 31.250 31.823 0.114 0.000 0.658 127 V HN 0.371 nan 8.190 nan 0.000 0.455 128 E N -0.201 120.018 120.200 0.032 0.000 2.333 128 E HA -0.151 4.200 4.350 0.001 0.000 0.198 128 E C 1.790 178.416 176.600 0.044 0.000 1.007 128 E CA 0.485 56.904 56.400 0.032 0.000 0.845 128 E CB -0.054 29.629 29.700 -0.028 0.000 0.766 128 E HN 0.425 nan 8.360 nan 0.000 0.507 129 R N 0.340 120.846 120.500 0.010 0.000 2.432 129 R HA 0.252 4.593 4.340 0.001 0.000 0.260 129 R C 0.346 176.773 176.300 0.211 0.000 0.935 129 R CA -0.153 55.967 56.100 0.033 0.000 1.080 129 R CB 0.196 30.374 30.300 -0.203 0.000 1.155 129 R HN 0.144 nan 8.270 nan 0.000 0.531 130 I N 1.890 122.519 120.570 0.098 0.000 2.496 130 I HA 0.120 4.291 4.170 0.001 0.000 0.285 130 I C 0.359 176.529 176.117 0.088 0.000 1.080 130 I CA 0.231 61.536 61.300 0.008 0.000 1.404 130 I CB 0.655 38.463 38.000 -0.321 0.000 1.403 130 I HN -0.199 nan 8.210 nan 0.000 0.539 131 I N 7.173 127.779 120.570 0.059 0.000 2.410 131 I HA 0.275 4.445 4.170 0.001 0.000 0.286 131 I C -0.814 175.308 176.117 0.007 0.000 1.009 131 I CA -0.725 60.589 61.300 0.024 0.000 1.111 131 I CB 1.626 39.595 38.000 -0.052 0.000 1.262 131 I HN 0.286 nan 8.210 nan 0.000 0.443 132 L N 5.658 126.904 121.223 0.040 0.000 2.275 132 L HA 0.641 4.982 4.340 0.001 0.000 0.288 132 L C 0.136 177.010 176.870 0.007 0.000 1.046 132 L CA 0.282 55.139 54.840 0.028 0.000 0.805 132 L CB 1.621 43.729 42.059 0.083 0.000 1.193 132 L HN 0.604 nan 8.230 nan 0.000 0.426 133 T N 2.674 117.221 114.554 -0.011 0.000 2.885 133 T HA 0.384 4.734 4.350 0.001 0.000 0.322 133 T C 0.339 175.029 174.700 -0.016 0.000 1.387 133 T CA -0.634 61.458 62.100 -0.013 0.000 1.041 133 T CB 1.031 69.890 68.868 -0.015 0.000 1.287 133 T HN 0.578 nan 8.240 nan 0.000 0.491 134 R N 1.647 122.141 120.500 -0.010 0.000 2.334 134 R HA 0.221 4.561 4.340 0.001 0.000 0.216 134 R C -0.367 175.928 176.300 -0.007 0.000 0.905 134 R CA -0.032 56.063 56.100 -0.009 0.000 1.064 134 R CB 0.200 30.500 30.300 0.000 0.000 1.046 134 R HN 0.533 nan 8.270 nan 0.000 0.508 135 D N 0.597 120.997 120.400 0.000 0.000 2.402 135 D HA 0.163 4.803 4.640 0.001 0.000 0.252 135 D C 0.178 176.504 176.300 0.043 0.000 1.294 135 D CA -0.238 53.773 54.000 0.018 0.000 0.948 135 D CB 1.190 41.999 40.800 0.015 0.000 1.202 135 D HN -0.188 nan 8.370 nan 0.000 0.561 136 K N 0.548 120.988 120.400 0.067 0.000 2.366 136 K HA -0.039 4.281 4.320 0.001 0.000 0.198 136 K C 1.863 178.695 176.600 0.387 0.000 1.044 136 K CA 1.035 57.396 56.287 0.125 0.000 0.973 136 K CB 0.222 32.699 32.500 -0.039 0.000 0.767 136 K HN 0.445 nan 8.250 nan 0.000 0.475 137 T N -1.072 113.680 114.554 0.329 0.000 3.007 137 T HA -0.069 4.282 4.350 0.001 0.000 0.270 137 T C 1.782 176.515 174.700 0.055 0.000 1.107 137 T CA 1.027 63.244 62.100 0.196 0.000 1.118 137 T CB -0.372 68.506 68.868 0.015 0.000 0.889 137 T HN 0.096 nan 8.240 nan 0.000 0.506 138 V N -0.936 119.023 119.914 0.076 0.000 3.649 138 V HA 0.459 4.579 4.120 0.001 0.000 0.275 138 V C 0.524 176.639 176.094 0.035 0.000 1.281 138 V CA -0.691 61.622 62.300 0.022 0.000 1.143 138 V CB -0.643 31.182 31.823 0.003 0.000 0.892 138 V HN 0.300 nan 8.190 nan 0.000 0.441 139 V N 2.029 122.009 119.914 0.111 0.000 2.439 139 V HA 0.447 4.568 4.120 0.001 0.000 0.282 139 V C 0.137 176.330 176.094 0.164 0.000 1.039 139 V CA -0.311 62.040 62.300 0.086 0.000 0.913 139 V CB 1.407 33.260 31.823 0.051 0.000 0.983 139 V HN 0.399 nan 8.190 nan 0.000 0.460 140 M N 4.406 124.045 119.600 0.065 0.000 2.084 140 M HA 0.639 5.120 4.480 0.001 0.000 0.351 140 M C 0.462 176.842 176.300 0.134 0.000 1.240 140 M CA 0.220 55.570 55.300 0.083 0.000 1.083 140 M CB 1.209 33.821 32.600 0.020 0.000 1.593 140 M HN 0.876 nan 8.290 nan 0.000 0.463 141 G N 1.581 110.528 108.800 0.244 0.000 2.649 141 G HA2 0.313 4.274 3.960 0.001 0.000 0.290 141 G HA3 0.313 4.274 3.960 0.001 0.000 0.290 141 G C -0.590 174.466 174.900 0.259 0.000 1.426 141 G CA -0.515 44.729 45.100 0.240 0.000 0.794 141 G HN 0.599 nan 8.290 nan 0.000 0.483 142 D N -0.995 119.536 120.400 0.217 0.000 2.262 142 D HA 0.137 4.777 4.640 0.001 0.000 0.212 142 D C 0.528 176.970 176.300 0.238 0.000 0.964 142 D CA 0.913 55.029 54.000 0.194 0.000 0.875 142 D CB 0.741 41.629 40.800 0.147 0.000 0.996 142 D HN 0.066 nan 8.370 nan 0.000 0.497 143 L N 0.923 122.280 121.223 0.224 0.000 2.401 143 L HA 0.409 4.749 4.340 0.001 0.000 0.266 143 L C -1.264 175.660 176.870 0.090 0.000 0.991 143 L CA -0.951 54.005 54.840 0.193 0.000 0.818 143 L CB 2.981 45.134 42.059 0.156 0.000 1.321 143 L HN -0.173 nan 8.230 nan 0.000 0.413 144 L N 4.018 125.230 121.223 -0.019 0.000 2.342 144 L HA 0.559 4.899 4.340 0.001 0.000 0.276 144 L C -0.859 175.969 176.870 -0.069 0.000 0.997 144 L CA -0.006 54.678 54.840 -0.261 0.000 0.838 144 L CB 1.270 42.764 42.059 -0.942 0.000 1.224 144 L HN 0.378 nan 8.230 nan 0.000 0.416 145 I N 5.106 125.657 120.570 -0.032 0.000 2.291 145 I HA 0.391 4.562 4.170 0.001 0.000 0.290 145 I C -0.575 175.535 176.117 -0.011 0.000 1.050 145 I CA -0.071 61.241 61.300 0.021 0.000 1.245 145 I CB 0.764 38.769 38.000 0.008 0.000 1.405 145 I HN 0.555 nan 8.210 nan 0.000 0.478 146 D N 5.671 126.127 120.400 0.094 0.000 2.927 146 D HA 0.040 4.680 4.640 0.001 0.000 0.219 146 D C 0.018 176.459 176.300 0.235 0.000 1.248 146 D CA -0.343 53.696 54.000 0.065 0.000 0.861 146 D CB 2.237 42.947 40.800 -0.150 0.000 1.677 146 D HN 0.608 nan 8.370 nan 0.000 0.511 147 D N 2.230 122.761 120.400 0.219 0.000 2.363 147 D HA -0.069 4.571 4.640 0.001 0.000 0.220 147 D C 0.470 176.984 176.300 0.357 0.000 0.994 147 D CA 0.123 54.304 54.000 0.303 0.000 0.890 147 D CB 0.404 41.414 40.800 0.350 0.000 0.906 147 D HN 0.148 nan 8.370 nan 0.000 0.530 148 K N 1.807 122.297 120.400 0.149 0.000 2.368 148 K HA -0.037 4.284 4.320 0.001 0.000 0.282 148 K C 1.231 177.832 176.600 0.000 0.000 1.035 148 K CA -0.093 56.058 56.287 -0.227 0.000 0.973 148 K CB 0.945 32.976 32.500 -0.780 0.000 0.957 148 K HN -0.031 nan 8.250 nan 0.000 0.474 149 D N 3.184 123.597 120.400 0.022 0.000 2.183 149 D HA -0.178 4.463 4.640 0.001 0.000 0.203 149 D C -0.256 176.111 176.300 0.112 0.000 0.969 149 D CA 0.996 55.066 54.000 0.118 0.000 0.842 149 D CB 0.150 41.024 40.800 0.124 0.000 0.957 149 D HN 0.398 nan 8.370 nan 0.000 0.484 150 N N 0.136 118.836 118.700 -0.000 0.000 2.461 150 N HA 0.288 5.029 4.740 0.001 0.000 0.284 150 N C -1.376 174.091 175.510 -0.071 0.000 1.049 150 N CA -0.476 52.583 53.050 0.016 0.000 0.889 150 N CB 1.710 40.203 38.487 0.010 0.000 1.365 150 N HN -0.023 nan 8.380 nan 0.000 0.499 151 I N 3.034 123.575 120.570 -0.048 0.000 2.339 151 I HA 0.276 4.446 4.170 0.001 0.000 0.290 151 I C -0.024 176.121 176.117 0.047 0.000 0.994 151 I CA -0.511 60.739 61.300 -0.083 0.000 1.191 151 I CB 1.513 39.380 38.000 -0.221 0.000 1.343 151 I HN 0.275 nan 8.210 nan 0.000 0.458 152 Q N 4.221 124.028 119.800 0.013 0.000 2.496 152 Q HA 0.854 5.194 4.340 0.001 0.000 0.286 152 Q C -0.136 175.879 176.000 0.024 0.000 1.103 152 Q CA -0.840 54.978 55.803 0.026 0.000 0.813 152 Q CB 3.081 31.821 28.738 0.002 0.000 1.444 152 Q HN 0.867 nan 8.270 nan 0.000 0.443 153 G N -0.713 108.095 108.800 0.014 0.000 2.356 153 G HA2 0.195 4.155 3.960 0.001 0.000 0.281 153 G HA3 0.195 4.155 3.960 0.001 0.000 0.281 153 G C -0.391 174.504 174.900 -0.008 0.000 1.246 153 G CA -0.762 44.343 45.100 0.008 0.000 0.889 153 G HN 0.408 nan 8.290 nan 0.000 0.486 154 L N -0.083 121.134 121.223 -0.011 0.000 2.313 154 L HA 0.233 4.573 4.340 0.001 0.000 0.214 154 L C 1.050 177.897 176.870 -0.037 0.000 1.119 154 L CA 0.727 55.555 54.840 -0.021 0.000 0.809 154 L CB 0.108 42.157 42.059 -0.017 0.000 0.933 154 L HN 0.438 nan 8.230 nan 0.000 0.449 155 E N 0.596 120.764 120.200 -0.053 0.000 2.089 155 E HA -0.031 4.320 4.350 0.001 0.000 0.284 155 E C 0.890 177.424 176.600 -0.110 0.000 1.023 155 E CA 0.024 56.371 56.400 -0.088 0.000 0.819 155 E CB 0.943 30.571 29.700 -0.120 0.000 1.076 155 E HN 0.130 nan 8.360 nan 0.000 0.396 156 E N 2.463 122.609 120.200 -0.091 0.000 2.110 156 E HA -0.095 4.256 4.350 0.001 0.000 0.193 156 E C -0.301 176.228 176.600 -0.119 0.000 0.988 156 E CA 1.020 57.369 56.400 -0.085 0.000 0.804 156 E CB 0.311 29.974 29.700 -0.061 0.000 0.745 156 E HN 0.393 nan 8.360 nan 0.000 0.458 157 T N 3.300 117.764 114.554 -0.149 0.000 3.064 157 T HA 0.323 4.674 4.350 0.001 0.000 0.367 157 T C -2.542 171.983 174.700 -0.291 0.000 1.202 157 T CA -1.341 60.647 62.100 -0.186 0.000 1.133 157 T CB 1.527 70.320 68.868 -0.125 0.000 1.074 157 T HN 0.068 nan 8.240 nan 0.000 0.519 158 P HA 0.106 nan 4.420 nan 0.000 0.269 158 P C 1.027 177.945 177.300 -0.637 0.000 1.217 158 P CA -0.258 62.354 63.100 -0.814 0.000 0.783 158 P CB 0.593 31.198 31.700 -1.825 0.000 0.898 159 S N 0.105 115.482 115.700 -0.539 0.000 2.453 159 S HA -0.030 4.440 4.470 0.001 0.000 0.231 159 S C 0.642 175.159 174.600 -0.138 0.000 1.005 159 S CA 0.003 58.051 58.200 -0.253 0.000 0.949 159 S CB -0.684 62.449 63.200 -0.111 0.000 0.774 159 S HN 0.601 nan 8.310 nan 0.000 0.510 160 W N 1.628 122.939 121.300 0.018 0.000 2.283 160 W HA 0.616 5.275 4.660 -0.001 0.000 0.341 160 W C 0.036 176.583 176.519 0.048 0.000 1.206 160 W CA -1.018 56.349 57.345 0.036 0.000 1.294 160 W CB 0.329 29.811 29.460 0.037 0.000 1.154 160 W HN 0.111 nan 8.180 nan 0.000 0.613 161 E N 1.618 122.076 120.200 0.430 0.000 2.200 161 E HA 0.022 4.373 4.350 0.001 0.000 0.283 161 E C -0.725 176.144 176.600 0.448 0.000 1.015 161 E CA -0.498 56.124 56.400 0.369 0.000 0.819 161 E CB 0.690 30.512 29.700 0.203 0.000 1.081 161 E HN 0.528 nan 8.360 nan 0.000 0.397 162 H N 6.376 125.659 119.070 0.355 0.000 2.819 162 H HA 0.128 4.684 4.556 -0.000 0.000 0.303 162 H C -0.482 174.891 175.328 0.074 0.000 1.058 162 H CA -0.846 55.285 56.048 0.139 0.000 1.471 162 H CB 0.513 30.367 29.762 0.154 0.000 1.480 162 H HN 0.392 nan 8.280 nan 0.000 0.517 163 I N 7.258 127.862 120.570 0.056 0.000 2.307 163 I HA 0.006 4.176 4.170 0.001 0.000 0.289 163 I C 0.004 176.004 176.117 -0.195 0.000 1.021 163 I CA -0.733 60.517 61.300 -0.083 0.000 1.224 163 I CB 0.693 38.707 38.000 0.024 0.000 1.376 163 I HN 0.525 nan 8.210 nan 0.000 0.470 164 L N 7.800 128.803 121.223 -0.367 0.000 2.385 164 L HA 0.219 4.560 4.340 0.001 0.000 0.281 164 L C -0.472 176.344 176.870 -0.091 0.000 1.106 164 L CA 0.197 54.881 54.840 -0.261 0.000 0.856 164 L CB -0.118 41.782 42.059 -0.266 0.000 1.186 164 L HN 0.336 nan 8.230 nan 0.000 0.453 165 F N 4.423 124.297 119.950 -0.127 0.000 2.472 165 F HA 0.240 4.767 4.527 0.000 0.000 0.364 165 F C 0.804 176.519 175.800 -0.141 0.000 1.090 165 F CA -0.092 57.805 58.000 -0.172 0.000 1.188 165 F CB 0.463 39.347 39.000 -0.193 0.000 1.105 165 F HN 0.522 nan 8.300 nan 0.000 0.536 166 T N 6.044 120.238 114.554 -0.602 0.000 2.888 166 T HA 0.222 4.572 4.350 0.001 0.000 0.301 166 T C -0.405 174.132 174.700 -0.272 0.000 1.001 166 T CA 0.012 61.879 62.100 -0.388 0.000 1.147 166 T CB 0.338 68.964 68.868 -0.402 0.000 0.931 166 T HN 0.723 nan 8.240 nan 0.000 0.541 167 C N 3.005 122.179 119.300 -0.211 0.000 3.173 167 C HA 0.433 4.893 4.460 0.001 0.000 0.310 167 C C 2.335 177.193 174.990 -0.220 0.000 1.306 167 C CA -0.657 58.253 59.018 -0.180 0.000 1.426 167 C CB 0.278 27.869 27.740 -0.249 0.000 1.800 167 C HN 1.173 nan 8.230 nan 0.000 0.470 168 C N 1.850 121.097 119.300 -0.089 0.000 2.363 168 C HA -0.207 4.253 4.460 0.001 0.000 0.274 168 C C 2.336 177.337 174.990 0.019 0.000 1.183 168 C CA 2.366 61.383 59.018 -0.003 0.000 1.771 168 C CB -2.286 25.504 27.740 0.083 0.000 2.059 168 C HN 1.091 nan 8.230 nan 0.000 0.455 169 H N 2.721 121.858 119.070 0.112 0.000 2.521 169 H HA 0.056 4.612 4.556 0.001 0.000 0.286 169 H C 1.361 176.766 175.328 0.129 0.000 1.034 169 H CA 1.597 57.718 56.048 0.122 0.000 1.278 169 H CB -0.855 28.976 29.762 0.115 0.000 1.386 169 H HN 0.773 nan 8.280 nan 0.000 0.567 170 N N -0.410 118.230 118.700 -0.101 0.000 2.171 170 N HA -0.046 4.694 4.740 0.001 0.000 0.212 170 N C 1.495 176.982 175.510 -0.038 0.000 1.184 170 N CA 0.348 53.413 53.050 0.025 0.000 0.888 170 N CB 0.106 38.606 38.487 0.021 0.000 1.038 170 N HN 0.395 nan 8.380 nan 0.000 0.517 171 Q N 0.859 120.605 119.800 -0.091 0.000 2.124 171 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 171 Q C 0.659 176.500 176.000 -0.265 0.000 0.977 171 Q CA 1.895 57.573 55.803 -0.209 0.000 0.850 171 Q CB -0.423 28.148 28.738 -0.278 0.000 0.901 171 Q HN 0.665 nan 8.270 nan 0.000 0.429 172 H N -0.617 118.448 119.070 -0.009 0.000 2.539 172 H HA 0.266 4.824 4.556 0.002 0.000 0.267 172 H C -0.245 175.086 175.328 0.004 0.000 0.982 172 H CA -0.240 55.806 56.048 -0.002 0.000 1.146 172 H CB 0.239 30.005 29.762 0.006 0.000 1.382 172 H HN 0.184 nan 8.280 nan 0.000 0.577 173 L N 1.788 123.057 121.223 0.077 0.000 2.410 173 L HA 0.303 4.643 4.340 0.001 0.000 0.273 173 L C 0.100 176.987 176.870 0.029 0.000 1.144 173 L CA -0.566 54.312 54.840 0.063 0.000 0.863 173 L CB 0.272 42.369 42.059 0.064 0.000 1.140 173 L HN 0.152 nan 8.230 nan 0.000 0.463 174 A N 7.106 129.945 122.820 0.032 0.000 2.289 174 A HA 0.607 4.927 4.320 0.001 0.000 0.298 174 A C -0.624 176.965 177.584 0.010 0.000 1.208 174 A CA -0.465 51.581 52.037 0.015 0.000 0.845 174 A CB 0.516 19.528 19.000 0.019 0.000 1.125 174 A HN 0.750 nan 8.150 nan 0.000 0.517 175 L N 3.245 124.466 121.223 -0.003 0.000 2.354 175 L HA 0.467 4.807 4.340 0.001 0.000 0.269 175 L C -2.106 174.760 176.870 -0.007 0.000 1.005 175 L CA -2.052 52.785 54.840 -0.006 0.000 0.819 175 L CB 2.091 44.135 42.059 -0.025 0.000 1.311 175 L HN 0.522 nan 8.230 nan 0.000 0.423 176 P HA 0.159 nan 4.420 nan 0.000 0.272 176 P C -2.068 175.227 177.300 -0.007 0.000 1.223 176 P CA -1.130 61.969 63.100 -0.002 0.000 0.784 176 P CB 0.017 31.720 31.700 0.004 0.000 0.923 177 P HA -0.190 nan 4.420 nan 0.000 0.218 177 P C 1.029 178.325 177.300 -0.008 0.000 1.146 177 P CA 1.567 64.662 63.100 -0.009 0.000 0.813 177 P CB -0.573 31.123 31.700 -0.006 0.000 0.778 178 T N -3.263 111.290 114.554 -0.003 0.000 3.007 178 T HA -0.036 4.315 4.350 0.001 0.000 0.270 178 T C 1.098 175.798 174.700 0.000 0.000 1.107 178 T CA 0.431 62.533 62.100 0.002 0.000 1.118 178 T CB -0.359 68.514 68.868 0.008 0.000 0.889 178 T HN 0.014 nan 8.240 nan 0.000 0.506 179 R N 2.166 122.659 120.500 -0.011 0.000 2.221 179 R HA 0.430 4.770 4.340 0.001 0.000 0.327 179 R C -0.040 176.231 176.300 -0.049 0.000 1.033 179 R CA -0.257 55.825 56.100 -0.030 0.000 0.887 179 R CB 0.997 31.272 30.300 -0.041 0.000 1.057 179 R HN 0.407 nan 8.270 nan 0.000 0.455 180 R N 2.287 122.755 120.500 -0.054 0.000 2.404 180 R HA 0.366 4.706 4.340 0.001 0.000 0.291 180 R C 0.279 176.518 176.300 -0.102 0.000 1.025 180 R CA -0.545 55.520 56.100 -0.058 0.000 0.991 180 R CB 1.538 31.823 30.300 -0.025 0.000 1.053 180 R HN 0.283 nan 8.270 nan 0.000 0.479 181 R N 1.538 121.977 120.500 -0.102 0.000 2.711 181 R HA 0.383 4.724 4.340 0.001 0.000 0.284 181 R C -1.125 175.093 176.300 -0.137 0.000 0.968 181 R CA -1.103 54.915 56.100 -0.137 0.000 0.924 181 R CB 1.410 31.624 30.300 -0.143 0.000 1.162 181 R HN 0.204 nan 8.270 nan 0.000 0.465 182 L N 4.165 125.271 121.223 -0.194 0.000 2.280 182 L HA 0.263 4.603 4.340 0.001 0.000 0.287 182 L C 0.574 177.174 176.870 -0.451 0.000 1.023 182 L CA 0.110 54.799 54.840 -0.251 0.000 0.819 182 L CB 1.416 43.350 42.059 -0.207 0.000 1.212 182 L HN 0.732 nan 8.230 nan 0.000 0.420 183 L N 2.635 123.659 121.223 -0.331 0.000 2.141 183 L HA 0.043 4.384 4.340 0.001 0.000 0.209 183 L C 0.726 177.314 176.870 -0.470 0.000 1.094 183 L CA 0.978 55.612 54.840 -0.343 0.000 0.763 183 L CB -0.464 41.479 42.059 -0.193 0.000 0.908 183 L HN 0.857 nan 8.230 nan 0.000 0.437 184 S N -4.245 111.176 115.700 -0.465 0.000 2.660 184 S HA 0.077 4.547 4.470 0.001 0.000 0.264 184 S C -0.752 173.780 174.600 -0.112 0.000 1.131 184 S CA -0.935 57.022 58.200 -0.405 0.000 0.846 184 S CB -0.304 62.836 63.200 -0.101 0.000 1.151 184 S HN 0.147 nan 8.310 nan 0.000 0.486 185 W N 1.168 122.636 121.300 0.281 0.000 2.721 185 W HA 0.166 4.827 4.660 0.002 0.000 0.245 185 W C 2.115 178.837 176.519 0.337 0.000 1.276 185 W CA 0.633 58.183 57.345 0.342 0.000 1.342 185 W CB 0.018 29.623 29.460 0.243 0.000 1.135 185 W HN 0.656 nan 8.180 nan 0.000 0.654 186 S N -0.943 114.972 115.700 0.359 0.000 2.528 186 S HA -0.057 4.413 4.470 0.001 0.000 0.219 186 S C 0.441 175.133 174.600 0.154 0.000 0.985 186 S CA 0.096 58.437 58.200 0.236 0.000 0.914 186 S CB -0.196 63.090 63.200 0.144 0.000 0.776 186 S HN 0.108 nan 8.310 nan 0.000 0.526 187 D N 2.014 122.498 120.400 0.141 0.000 2.358 187 D HA 0.085 4.726 4.640 0.001 0.000 0.244 187 D C 0.097 176.449 176.300 0.085 0.000 1.163 187 D CA -0.255 53.782 54.000 0.062 0.000 0.945 187 D CB 0.388 41.177 40.800 -0.017 0.000 1.152 187 D HN -0.096 nan 8.370 nan 0.000 0.451 188 N N 2.340 121.040 118.700 -0.001 0.000 3.245 188 N HA 0.021 4.761 4.740 0.001 0.000 0.296 188 N C 1.073 176.543 175.510 -0.066 0.000 1.254 188 N CA -0.483 52.505 53.050 -0.102 0.000 1.190 188 N CB -0.329 38.101 38.487 -0.095 0.000 1.460 188 N HN 0.464 nan 8.380 nan 0.000 0.538 189 W N 1.422 122.780 121.300 0.097 0.000 2.392 189 W HA -0.111 4.549 4.660 0.001 0.000 0.279 189 W C 0.931 177.523 176.519 0.121 0.000 1.225 189 W CA -0.003 57.415 57.345 0.122 0.000 1.233 189 W CB -0.495 29.105 29.460 0.232 0.000 1.122 189 W HN 0.301 nan 8.180 nan 0.000 0.561 190 R N 0.962 121.145 120.500 -0.528 0.000 2.081 190 R HA -0.086 4.255 4.340 0.001 0.000 0.235 190 R C 2.891 179.130 176.300 -0.102 0.000 1.131 190 R CA 1.900 57.770 56.100 -0.383 0.000 0.960 190 R CB -1.082 28.844 30.300 -0.624 0.000 0.856 190 R HN 0.330 nan 8.270 nan 0.000 0.436 191 G N 1.173 109.909 108.800 -0.106 0.000 2.422 191 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 191 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 191 G C 1.456 176.370 174.900 0.023 0.000 1.146 191 G CA 0.558 45.637 45.100 -0.035 0.000 0.769 191 G HN 0.176 nan 8.290 nan 0.000 0.547 192 I N 0.544 121.151 120.570 0.061 0.000 2.208 192 I HA -0.171 4.000 4.170 0.001 0.000 0.245 192 I C 2.655 178.842 176.117 0.117 0.000 1.097 192 I CA 0.853 62.211 61.300 0.095 0.000 1.363 192 I CB -0.240 37.835 38.000 0.125 0.000 1.051 192 I HN 0.162 nan 8.210 nan 0.000 0.413 193 I N 0.457 121.121 120.570 0.156 0.000 2.179 193 I HA -0.256 3.914 4.170 0.001 0.000 0.242 193 I C 2.581 178.761 176.117 0.105 0.000 1.088 193 I CA 1.233 62.629 61.300 0.159 0.000 1.357 193 I CB -0.469 37.665 38.000 0.224 0.000 1.051 193 I HN 0.225 nan 8.210 nan 0.000 0.409 194 E N 0.832 121.077 120.200 0.075 0.000 2.118 194 E HA -0.210 4.140 4.350 0.001 0.000 0.195 194 E C 2.327 178.955 176.600 0.047 0.000 0.992 194 E CA 1.753 58.183 56.400 0.049 0.000 0.804 194 E CB -0.530 29.184 29.700 0.024 0.000 0.741 194 E HN 0.577 nan 8.360 nan 0.000 0.458 195 S N 0.822 116.551 115.700 0.048 0.000 2.400 195 S HA -0.141 4.330 4.470 0.001 0.000 0.232 195 S C 1.723 176.354 174.600 0.052 0.000 1.025 195 S CA 0.921 59.147 58.200 0.044 0.000 0.993 195 S CB -0.007 63.219 63.200 0.042 0.000 0.808 195 S HN 0.025 nan 8.310 nan 0.000 0.478 196 K N 1.372 121.813 120.400 0.067 0.000 2.116 196 K HA 0.145 4.466 4.320 0.001 0.000 0.203 196 K C 2.320 178.958 176.600 0.064 0.000 1.052 196 K CA 0.862 57.193 56.287 0.073 0.000 0.952 196 K CB -0.632 31.925 32.500 0.095 0.000 0.729 196 K HN 0.470 nan 8.250 nan 0.000 0.446 197 R N 0.910 121.448 120.500 0.063 0.000 2.105 197 R HA -0.072 4.268 4.340 0.001 0.000 0.239 197 R C 1.977 178.302 176.300 0.042 0.000 1.135 197 R CA 1.370 57.503 56.100 0.054 0.000 0.967 197 R CB -0.142 30.190 30.300 0.054 0.000 0.861 197 R HN 0.176 nan 8.270 nan 0.000 0.442 198 A N -0.126 122.717 122.820 0.038 0.000 2.066 198 A HA 0.022 4.343 4.320 0.001 0.000 0.218 198 A C 0.835 178.435 177.584 0.028 0.000 1.157 198 A CA 0.873 52.927 52.037 0.029 0.000 0.670 198 A CB 0.064 19.080 19.000 0.026 0.000 0.804 198 A HN 0.317 nan 8.150 nan 0.000 0.453 199 S N 0.000 115.719 115.700 0.032 0.000 2.498 199 S HA 0.000 4.471 4.470 0.001 0.000 0.327 199 S CA 0.000 58.217 58.200 0.029 0.000 1.107 199 S CB 0.000 63.219 63.200 0.031 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517