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 2ipk_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.520 176.600 -0.134 0.000 1.382 3 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 3 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 4 E N -0.091 119.995 120.200 -0.191 0.000 2.940 4 E HA 0.171 4.521 4.350 0.000 0.000 0.203 4 E C -0.271 175.934 176.600 -0.658 0.000 0.995 4 E CA -0.181 55.971 56.400 -0.415 0.000 1.396 4 E CB 0.908 30.364 29.700 -0.405 0.000 1.310 4 E HN 0.364 nan 8.360 nan 0.000 0.613 5 H N -0.035 118.999 119.070 -0.060 0.000 2.895 5 H HA 0.515 5.071 4.556 0.000 0.000 0.373 5 H C -1.002 174.247 175.328 -0.133 0.000 1.174 5 H CA -0.612 55.351 56.048 -0.141 0.000 1.144 5 H CB 2.327 32.065 29.762 -0.041 0.000 1.793 5 H HN -0.144 nan 8.280 nan 0.000 0.551 6 V N 3.581 123.435 119.914 -0.099 0.000 2.577 6 V HA 0.371 4.491 4.120 0.000 0.000 0.303 6 V C -0.009 176.038 176.094 -0.078 0.000 1.042 6 V CA -0.577 61.677 62.300 -0.077 0.000 0.872 6 V CB 2.205 33.970 31.823 -0.096 0.000 0.998 6 V HN 0.531 nan 8.190 nan 0.000 0.423 7 I N 5.518 126.095 120.570 0.011 0.000 2.406 7 I HA 0.557 4.728 4.170 0.000 0.000 0.290 7 I C -0.801 175.256 176.117 -0.101 0.000 0.999 7 I CA -0.446 60.879 61.300 0.042 0.000 1.124 7 I CB 1.875 39.962 38.000 0.146 0.000 1.289 7 I HN 0.434 nan 8.210 nan 0.000 0.441 8 I N 5.704 126.162 120.570 -0.186 0.000 2.465 8 I HA 0.285 4.455 4.170 0.000 0.000 0.291 8 I C -0.384 175.384 176.117 -0.581 0.000 1.014 8 I CA -0.603 60.521 61.300 -0.295 0.000 1.093 8 I CB 2.061 39.951 38.000 -0.184 0.000 1.267 8 I HN 0.561 nan 8.210 nan 0.000 0.431 9 Q N 5.741 125.117 119.800 -0.708 0.000 2.368 9 Q HA 0.705 5.045 4.340 0.000 0.000 0.256 9 Q C -1.294 174.378 176.000 -0.547 0.000 0.980 9 Q CA -0.569 54.639 55.803 -0.991 0.000 0.887 9 Q CB 1.536 29.722 28.738 -0.919 0.000 1.221 9 Q HN 0.803 nan 8.270 nan 0.000 0.458 10 A N 4.647 127.176 122.820 -0.484 0.000 2.355 10 A HA 0.664 4.984 4.320 0.000 0.000 0.317 10 A C -1.154 176.283 177.584 -0.246 0.000 1.094 10 A CA -0.652 51.234 52.037 -0.253 0.000 0.764 10 A CB 1.135 20.075 19.000 -0.100 0.000 1.230 10 A HN 0.875 nan 8.150 nan 0.000 0.448 11 E N 0.648 120.792 120.200 -0.094 0.000 2.408 11 E HA 0.823 5.173 4.350 0.000 0.000 0.275 11 E C -1.271 175.434 176.600 0.174 0.000 0.935 11 E CA -0.731 55.652 56.400 -0.029 0.000 0.775 11 E CB 2.094 31.800 29.700 0.011 0.000 1.277 11 E HN 0.982 nan 8.360 nan 0.000 0.455 12 F N -1.096 118.939 119.950 0.141 0.000 2.713 12 F HA 0.682 5.209 4.527 0.000 0.000 0.311 12 F C -2.248 173.651 175.800 0.165 0.000 1.141 12 F CA -1.248 56.837 58.000 0.142 0.000 0.939 12 F CB 1.252 40.332 39.000 0.134 0.000 1.325 12 F HN 0.557 nan 8.300 nan 0.000 0.453 13 Y N 2.401 122.956 120.300 0.425 0.000 2.457 13 Y HA 0.747 5.298 4.550 0.001 0.000 0.343 13 Y C -2.059 174.011 175.900 0.283 0.000 0.994 13 Y CA -1.247 57.029 58.100 0.294 0.000 1.031 13 Y CB 2.025 40.576 38.460 0.153 0.000 1.246 13 Y HN 0.952 nan 8.280 nan 0.000 0.449 14 L N 6.362 127.504 121.223 -0.135 0.000 2.381 14 L HA 0.607 4.947 4.340 0.000 0.000 0.274 14 L C -1.733 175.130 176.870 -0.013 0.000 0.988 14 L CA -0.330 54.502 54.840 -0.013 0.000 0.824 14 L CB 1.417 43.430 42.059 -0.077 0.000 1.263 14 L HN 0.671 nan 8.230 nan 0.000 0.410 15 N N 4.816 123.594 118.700 0.130 0.000 2.430 15 N HA 0.596 5.336 4.740 0.000 0.000 0.298 15 N C -2.115 173.429 175.510 0.057 0.000 1.130 15 N CA -1.372 51.763 53.050 0.142 0.000 0.894 15 N CB 1.863 40.462 38.487 0.187 0.000 1.209 15 N HN 0.501 nan 8.380 nan 0.000 0.503 16 P HA 0.202 nan 4.420 nan 0.000 0.257 16 P C -0.552 176.783 177.300 0.059 0.000 1.281 16 P CA 0.227 63.362 63.100 0.059 0.000 0.826 16 P CB 0.418 32.131 31.700 0.022 0.000 1.237 17 D N 0.684 121.112 120.400 0.046 0.000 2.264 17 D HA -0.114 4.526 4.640 0.000 0.000 0.208 17 D C 0.707 177.012 176.300 0.009 0.000 0.966 17 D CA 0.618 54.648 54.000 0.049 0.000 0.864 17 D CB -0.311 40.533 40.800 0.073 0.000 0.933 17 D HN 0.164 nan 8.370 nan 0.000 0.499 18 Q N -0.658 119.121 119.800 -0.035 0.000 2.494 18 Q HA -0.176 4.164 4.340 0.000 0.000 0.272 18 Q C -0.760 175.066 176.000 -0.289 0.000 1.145 18 Q CA 0.549 56.302 55.803 -0.084 0.000 0.943 18 Q CB -2.010 26.797 28.738 0.114 0.000 1.338 18 Q HN 0.453 nan 8.270 nan 0.000 0.492 19 S N -1.094 114.396 115.700 -0.350 0.000 2.541 19 S HA 0.825 5.295 4.470 0.000 0.000 0.283 19 S C 0.337 174.724 174.600 -0.355 0.000 1.196 19 S CA -0.054 58.024 58.200 -0.203 0.000 1.062 19 S CB 2.300 65.496 63.200 -0.007 0.000 1.009 19 S HN 0.393 nan 8.310 nan 0.000 0.502 20 G N 0.389 109.045 108.800 -0.239 0.000 2.619 20 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 20 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 20 G C -1.677 172.993 174.900 -0.384 0.000 1.334 20 G CA -0.763 44.173 45.100 -0.273 0.000 0.934 20 G HN 0.840 nan 8.290 nan 0.000 0.476 21 E N -0.376 119.436 120.200 -0.646 0.000 2.366 21 E HA 0.620 4.970 4.350 0.000 0.000 0.278 21 E C -2.256 174.254 176.600 -0.149 0.000 0.923 21 E CA -0.814 55.301 56.400 -0.476 0.000 0.761 21 E CB 2.632 31.806 29.700 -0.877 0.000 1.231 21 E HN 0.324 nan 8.360 nan 0.000 0.443 22 F N 4.829 124.732 119.950 -0.079 0.000 2.607 22 F HA 0.537 5.064 4.527 0.000 0.000 0.322 22 F C -1.645 174.192 175.800 0.062 0.000 1.176 22 F CA -0.461 57.558 58.000 0.031 0.000 0.977 22 F CB 1.335 40.406 39.000 0.119 0.000 1.242 22 F HN 0.548 nan 8.300 nan 0.000 0.465 23 M N 4.523 123.988 119.600 -0.225 0.000 2.644 23 M HA 0.683 5.163 4.480 0.000 0.000 0.273 23 M C -2.415 173.672 176.300 -0.354 0.000 1.253 23 M CA -0.666 54.522 55.300 -0.186 0.000 0.852 23 M CB 1.776 34.364 32.600 -0.019 0.000 1.708 23 M HN 0.257 nan 8.290 nan 0.000 0.471 24 F N 1.044 120.504 119.950 -0.817 0.000 2.508 24 F HA 0.743 5.270 4.527 0.000 0.000 0.325 24 F C -0.600 175.012 175.800 -0.313 0.000 1.090 24 F CA -0.442 57.180 58.000 -0.630 0.000 0.945 24 F CB 1.596 40.076 39.000 -0.867 0.000 1.156 24 F HN 0.766 nan 8.300 nan 0.000 0.463 25 D N 2.893 123.257 120.400 -0.060 0.000 2.780 25 D HA 0.241 4.882 4.640 0.000 0.000 0.242 25 D C -1.920 174.454 176.300 0.123 0.000 1.135 25 D CA -0.254 53.771 54.000 0.041 0.000 0.859 25 D CB 1.869 42.666 40.800 -0.006 0.000 1.530 25 D HN 0.309 nan 8.370 nan 0.000 0.493 26 F N 3.211 123.176 119.950 0.024 0.000 2.460 26 F HA 0.272 4.799 4.527 0.000 0.000 0.341 26 F C -0.140 175.688 175.800 0.047 0.000 1.130 26 F CA -0.659 57.355 58.000 0.025 0.000 0.962 26 F CB 0.742 39.748 39.000 0.010 0.000 1.171 26 F HN 0.285 nan 8.300 nan 0.000 0.436 27 D N 4.714 124.798 120.400 -0.526 0.000 2.701 27 D HA -0.190 4.450 4.640 0.000 0.000 0.235 27 D C 1.264 177.500 176.300 -0.107 0.000 1.155 27 D CA 1.878 55.652 54.000 -0.376 0.000 0.649 27 D CB -1.075 39.405 40.800 -0.534 0.000 1.050 27 D HN 1.251 nan 8.370 nan 0.000 0.425 28 G N -0.940 107.840 108.800 -0.033 0.000 2.217 28 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 28 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 28 G C -0.101 174.864 174.900 0.109 0.000 0.990 28 G CA 0.296 45.424 45.100 0.048 0.000 0.627 28 G HN 0.462 nan 8.290 nan 0.000 0.522 29 D N 0.920 121.397 120.400 0.128 0.000 2.168 29 D HA 0.403 5.043 4.640 0.000 0.000 0.246 29 D C 0.184 176.606 176.300 0.203 0.000 1.050 29 D CA -0.345 53.756 54.000 0.168 0.000 0.857 29 D CB 1.556 42.476 40.800 0.200 0.000 1.169 29 D HN 0.464 nan 8.370 nan 0.000 0.453 30 E N 2.295 122.613 120.200 0.198 0.000 2.344 30 E HA 0.052 4.402 4.350 0.000 0.000 0.270 30 E C 0.566 177.340 176.600 0.290 0.000 1.021 30 E CA -0.185 56.337 56.400 0.202 0.000 0.887 30 E CB 0.716 30.537 29.700 0.202 0.000 0.997 30 E HN 0.433 nan 8.360 nan 0.000 0.429 31 I N 4.533 125.242 120.570 0.233 0.000 2.556 31 I HA 0.079 4.249 4.170 0.000 0.000 0.251 31 I C 0.382 176.796 176.117 0.496 0.000 1.105 31 I CA 0.418 61.927 61.300 0.348 0.000 1.436 31 I CB 0.081 38.213 38.000 0.220 0.000 1.139 31 I HN 0.493 nan 8.210 nan 0.000 0.438 32 F N -0.153 119.883 119.950 0.143 0.000 2.807 32 F HA 0.493 5.020 4.527 0.000 0.000 0.316 32 F C -0.938 174.861 175.800 -0.001 0.000 1.162 32 F CA -1.207 56.745 58.000 -0.080 0.000 0.910 32 F CB 0.806 39.435 39.000 -0.618 0.000 1.314 32 F HN -0.021 nan 8.300 nan 0.000 0.454 33 H N -0.594 118.590 119.070 0.190 0.000 2.977 33 H HA 0.830 5.386 4.556 0.000 0.000 0.350 33 H C -2.057 173.434 175.328 0.272 0.000 1.238 33 H CA -1.228 54.929 56.048 0.181 0.000 1.124 33 H CB 1.564 31.389 29.762 0.104 0.000 1.866 33 H HN 0.690 nan 8.280 nan 0.000 0.550 34 V N 1.766 121.914 119.914 0.390 0.000 2.398 34 V HA 0.054 4.175 4.120 0.000 0.000 0.286 34 V C 0.140 176.376 176.094 0.235 0.000 1.026 34 V CA -0.627 61.801 62.300 0.213 0.000 0.868 34 V CB 1.266 33.206 31.823 0.196 0.000 0.982 34 V HN 0.763 nan 8.190 nan 0.000 0.443 35 D N 5.460 125.930 120.400 0.117 0.000 2.338 35 D HA 0.088 4.728 4.640 0.000 0.000 0.255 35 D C 1.039 177.395 176.300 0.093 0.000 1.237 35 D CA -0.285 53.798 54.000 0.138 0.000 0.883 35 D CB 1.214 42.060 40.800 0.077 0.000 1.087 35 D HN 0.327 nan 8.370 nan 0.000 0.485 36 M N 3.200 122.862 119.600 0.103 0.000 2.279 36 M HA -0.100 4.380 4.480 0.000 0.000 0.264 36 M C 1.829 178.164 176.300 0.058 0.000 1.062 36 M CA 0.761 56.106 55.300 0.075 0.000 1.099 36 M CB -1.095 31.554 32.600 0.082 0.000 1.394 36 M HN 0.504 nan 8.290 nan 0.000 0.426 37 A N 0.232 123.087 122.820 0.060 0.000 1.903 37 A HA -0.056 4.265 4.320 0.000 0.000 0.213 37 A C 2.198 179.803 177.584 0.035 0.000 1.185 37 A CA 0.965 53.031 52.037 0.048 0.000 0.628 37 A CB -0.208 18.823 19.000 0.051 0.000 0.830 37 A HN 0.436 nan 8.150 nan 0.000 0.446 38 K N -0.522 119.898 120.400 0.034 0.000 2.400 38 K HA 0.081 4.402 4.320 0.000 0.000 0.194 38 K C -0.467 176.137 176.600 0.006 0.000 1.033 38 K CA 0.291 56.590 56.287 0.020 0.000 1.021 38 K CB 0.114 32.626 32.500 0.020 0.000 0.808 38 K HN 0.382 nan 8.250 nan 0.000 0.505 39 K N 1.887 122.291 120.400 0.007 0.000 3.244 39 K HA -0.205 4.116 4.320 0.000 0.000 0.270 39 K C -0.887 175.693 176.600 -0.033 0.000 1.016 39 K CA 0.964 57.243 56.287 -0.013 0.000 0.754 39 K CB -1.679 30.809 32.500 -0.020 0.000 1.326 39 K HN 0.537 nan 8.250 nan 0.000 0.465 40 E N -1.489 118.692 120.200 -0.032 0.000 2.413 40 E HA 0.409 4.759 4.350 0.000 0.000 0.277 40 E C -0.927 175.614 176.600 -0.099 0.000 0.958 40 E CA -1.205 55.160 56.400 -0.060 0.000 0.779 40 E CB 1.401 31.075 29.700 -0.042 0.000 1.278 40 E HN -0.028 nan 8.360 nan 0.000 0.456 41 T N 1.057 115.510 114.554 -0.169 0.000 2.851 41 T HA 0.296 4.647 4.350 0.000 0.000 0.298 41 T C -0.330 174.101 174.700 -0.448 0.000 0.977 41 T CA -0.385 61.494 62.100 -0.367 0.000 1.126 41 T CB 0.734 69.228 68.868 -0.623 0.000 0.916 41 T HN 0.290 nan 8.240 nan 0.000 0.529 42 V N 4.181 123.777 119.914 -0.531 0.000 2.326 42 V HA 0.305 4.425 4.120 0.000 0.000 0.281 42 V C -0.603 175.263 176.094 -0.379 0.000 1.015 42 V CA -1.194 60.844 62.300 -0.437 0.000 0.823 42 V CB 0.586 32.071 31.823 -0.564 0.000 1.009 42 V HN 0.854 nan 8.190 nan 0.000 0.436 43 W N 3.606 124.920 121.300 0.022 0.000 2.202 43 W HA 0.472 5.133 4.660 0.000 0.000 0.332 43 W C 1.484 178.070 176.519 0.111 0.000 1.263 43 W CA -0.475 56.958 57.345 0.147 0.000 1.223 43 W CB 0.522 30.053 29.460 0.118 0.000 1.128 43 W HN 0.464 nan 8.180 nan 0.000 0.573 44 R N 1.469 122.224 120.500 0.425 0.000 2.075 44 R HA 0.073 4.413 4.340 0.000 0.000 0.232 44 R C -0.035 176.266 176.300 0.002 0.000 1.126 44 R CA 1.439 57.675 56.100 0.228 0.000 0.963 44 R CB -0.431 30.050 30.300 0.303 0.000 0.858 44 R HN 0.522 nan 8.270 nan 0.000 0.435 45 L N 0.656 121.726 121.223 -0.255 0.000 2.365 45 L HA 0.294 4.634 4.340 0.000 0.000 0.273 45 L C 1.087 177.726 176.870 -0.385 0.000 1.000 45 L CA -0.735 53.805 54.840 -0.501 0.000 0.819 45 L CB 1.781 43.236 42.059 -1.007 0.000 1.284 45 L HN 0.136 nan 8.230 nan 0.000 0.418 46 E N 2.586 122.637 120.200 -0.249 0.000 2.097 46 E HA -0.257 4.093 4.350 0.000 0.000 0.196 46 E C 1.529 177.928 176.600 -0.334 0.000 1.000 46 E CA 2.281 58.561 56.400 -0.199 0.000 0.804 46 E CB 0.270 29.876 29.700 -0.158 0.000 0.740 46 E HN 0.827 nan 8.360 nan 0.000 0.454 47 E N -0.372 119.585 120.200 -0.405 0.000 2.097 47 E HA -0.218 4.132 4.350 0.000 0.000 0.196 47 E C 2.046 178.230 176.600 -0.693 0.000 1.000 47 E CA 1.264 57.348 56.400 -0.528 0.000 0.804 47 E CB -0.761 28.758 29.700 -0.303 0.000 0.740 47 E HN 0.197 nan 8.360 nan 0.000 0.454 48 F N 1.991 121.646 119.950 -0.492 0.000 2.120 48 F HA -0.048 4.479 4.527 0.000 0.000 0.300 48 F C 2.708 177.800 175.800 -1.180 0.000 1.095 48 F CA 1.231 58.895 58.000 -0.561 0.000 1.249 48 F CB -1.465 37.438 39.000 -0.160 0.000 0.995 48 F HN 0.200 nan 8.300 nan 0.000 0.480 49 G N -0.749 107.309 108.800 -1.236 0.000 2.586 49 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 49 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 49 G C 1.826 176.258 174.900 -0.779 0.000 1.128 49 G CA 0.233 44.410 45.100 -1.537 0.000 0.774 49 G HN 0.300 nan 8.290 nan 0.000 0.543 50 R N -1.219 118.825 120.500 -0.760 0.000 2.265 50 R HA 0.201 4.541 4.340 0.000 0.000 0.194 50 R C 1.061 177.152 176.300 -0.348 0.000 0.931 50 R CA 0.126 55.886 56.100 -0.567 0.000 1.032 50 R CB 0.117 30.020 30.300 -0.661 0.000 0.980 50 R HN 0.386 nan 8.270 nan 0.000 0.497 51 F N -0.526 119.276 119.950 -0.246 0.000 2.720 51 F HA 0.448 4.975 4.527 0.000 0.000 0.301 51 F C 0.686 176.363 175.800 -0.205 0.000 1.103 51 F CA -0.821 57.068 58.000 -0.184 0.000 1.291 51 F CB 0.368 39.285 39.000 -0.139 0.000 1.086 51 F HN -0.156 nan 8.300 nan 0.000 0.592 52 A N -0.475 122.230 122.820 -0.193 0.000 2.602 52 A HA 0.786 5.107 4.320 0.000 0.000 0.290 52 A C -0.546 176.944 177.584 -0.157 0.000 1.114 52 A CA -0.082 51.870 52.037 -0.143 0.000 0.683 52 A CB 1.043 19.991 19.000 -0.086 0.000 1.281 52 A HN 0.058 nan 8.150 nan 0.000 0.416 53 S N -0.778 114.987 115.700 0.110 0.000 2.685 53 S HA 0.909 5.379 4.470 0.000 0.000 0.282 53 S C -1.184 173.596 174.600 0.300 0.000 1.159 53 S CA -0.590 57.771 58.200 0.267 0.000 0.833 53 S CB 1.696 64.957 63.200 0.102 0.000 1.151 53 S HN 1.930 nan 8.310 nan 0.000 0.485 54 F N 0.653 120.574 119.950 -0.048 0.000 2.635 54 F HA 0.564 5.091 4.527 0.000 0.000 0.314 54 F C -1.106 174.556 175.800 -0.230 0.000 1.119 54 F CA -0.578 57.257 58.000 -0.275 0.000 1.000 54 F CB 1.884 40.402 39.000 -0.803 0.000 1.278 54 F HN 0.768 nan 8.300 nan 0.000 0.446 55 E N 4.553 124.073 120.200 -1.133 0.000 1.814 55 E HA 0.459 4.810 4.350 0.000 0.000 0.264 55 E C 0.709 176.723 176.600 -0.977 0.000 1.179 55 E CA 0.569 56.479 56.400 -0.817 0.000 0.972 55 E CB 0.580 29.929 29.700 -0.585 0.000 1.077 55 E HN 0.697 nan 8.360 nan 0.000 0.417 56 A N 4.836 127.338 122.820 -0.530 0.000 1.917 56 A HA -0.266 4.054 4.320 0.000 0.000 0.219 56 A C 1.784 179.224 177.584 -0.240 0.000 1.182 56 A CA 1.544 53.424 52.037 -0.262 0.000 0.633 56 A CB -0.408 18.517 19.000 -0.126 0.000 0.819 56 A HN 0.681 nan 8.150 nan 0.000 0.448 57 Q N -0.777 118.890 119.800 -0.221 0.000 2.297 57 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 57 Q C 2.043 177.938 176.000 -0.174 0.000 0.981 57 Q CA 1.318 57.026 55.803 -0.158 0.000 0.876 57 Q CB -0.574 28.088 28.738 -0.126 0.000 0.921 57 Q HN 0.719 nan 8.270 nan 0.000 0.446 58 G N 0.758 109.401 108.800 -0.261 0.000 2.448 58 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 58 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 58 G C 1.537 176.315 174.900 -0.203 0.000 1.135 58 G CA 0.741 45.714 45.100 -0.211 0.000 0.784 58 G HN 0.424 nan 8.290 nan 0.000 0.543 59 A N 0.780 123.387 122.820 -0.354 0.000 1.930 59 A HA 0.133 4.453 4.320 0.000 0.000 0.217 59 A C 2.287 179.752 177.584 -0.200 0.000 1.175 59 A CA 0.889 52.548 52.037 -0.629 0.000 0.627 59 A CB -0.261 18.154 19.000 -0.975 0.000 0.815 59 A HN 0.271 nan 8.150 nan 0.000 0.443 60 L N -0.555 120.598 121.223 -0.118 0.000 2.083 60 L HA -0.183 4.157 4.340 0.000 0.000 0.209 60 L C 2.984 179.855 176.870 0.000 0.000 1.083 60 L CA 1.943 56.767 54.840 -0.027 0.000 0.752 60 L CB -1.774 40.270 42.059 -0.025 0.000 0.899 60 L HN 0.467 nan 8.230 nan 0.000 0.433 61 A N 0.160 122.971 122.820 -0.016 0.000 1.877 61 A HA -0.233 4.087 4.320 0.000 0.000 0.216 61 A C 2.135 179.746 177.584 0.046 0.000 1.186 61 A CA 1.921 53.964 52.037 0.009 0.000 0.620 61 A CB -0.572 18.429 19.000 0.002 0.000 0.822 61 A HN 0.400 nan 8.150 nan 0.000 0.443 62 N N 0.090 118.839 118.700 0.081 0.000 2.120 62 N HA -0.098 4.642 4.740 0.000 0.000 0.188 62 N C 1.481 177.079 175.510 0.147 0.000 1.024 62 N CA 1.342 54.483 53.050 0.151 0.000 0.852 62 N CB -0.304 38.358 38.487 0.291 0.000 1.003 62 N HN 0.386 nan 8.380 nan 0.000 0.424 63 I N 0.750 121.411 120.570 0.151 0.000 2.361 63 I HA -0.154 4.016 4.170 0.000 0.000 0.251 63 I C 2.092 178.252 176.117 0.072 0.000 1.133 63 I CA 0.723 62.119 61.300 0.160 0.000 1.413 63 I CB -1.464 36.646 38.000 0.184 0.000 1.073 63 I HN 0.048 nan 8.210 nan 0.000 0.424 64 A N 0.555 123.396 122.820 0.035 0.000 1.898 64 A HA -0.105 4.215 4.320 0.000 0.000 0.216 64 A C 2.522 180.085 177.584 -0.035 0.000 1.181 64 A CA 1.473 53.497 52.037 -0.022 0.000 0.620 64 A CB -0.833 18.162 19.000 -0.007 0.000 0.819 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 V N 0.794 120.712 119.914 0.007 0.000 2.427 65 V HA -0.224 3.896 4.120 0.000 0.000 0.248 65 V C 2.088 178.184 176.094 0.003 0.000 1.051 65 V CA 2.151 64.456 62.300 0.008 0.000 1.048 65 V CB -0.802 31.042 31.823 0.035 0.000 0.666 65 V HN 0.504 nan 8.190 nan 0.000 0.456 66 D N 0.103 120.522 120.400 0.033 0.000 2.123 66 D HA -0.207 4.433 4.640 0.000 0.000 0.196 66 D C 2.132 178.417 176.300 -0.026 0.000 0.992 66 D CA 1.526 55.559 54.000 0.056 0.000 0.833 66 D CB -0.163 40.726 40.800 0.148 0.000 0.954 66 D HN 0.435 nan 8.370 nan 0.000 0.455 67 K N 0.800 121.079 120.400 -0.201 0.000 2.057 67 K HA -0.092 4.228 4.320 0.000 0.000 0.207 67 K C 2.079 178.545 176.600 -0.222 0.000 1.049 67 K CA 1.245 57.244 56.287 -0.479 0.000 0.931 67 K CB -0.038 31.918 32.500 -0.908 0.000 0.714 67 K HN 0.008 nan 8.250 nan 0.000 0.440 68 A N 1.617 124.353 122.820 -0.141 0.000 1.908 68 A HA -0.201 4.119 4.320 0.000 0.000 0.218 68 A C 1.797 179.353 177.584 -0.047 0.000 1.181 68 A CA 1.902 53.893 52.037 -0.077 0.000 0.627 68 A CB -0.681 18.290 19.000 -0.049 0.000 0.818 68 A HN 0.397 nan 8.150 nan 0.000 0.445 69 N N -0.313 118.368 118.700 -0.031 0.000 2.188 69 N HA -0.110 4.630 4.740 0.000 0.000 0.184 69 N C 1.554 177.059 175.510 -0.009 0.000 1.018 69 N CA 1.310 54.352 53.050 -0.013 0.000 0.858 69 N CB -0.569 37.920 38.487 0.005 0.000 0.989 69 N HN 0.434 nan 8.380 nan 0.000 0.426 70 L N 1.798 123.021 121.223 0.001 0.000 2.012 70 L HA -0.133 4.207 4.340 0.000 0.000 0.210 70 L C 1.736 178.608 176.870 0.004 0.000 1.073 70 L CA 1.792 56.650 54.840 0.030 0.000 0.748 70 L CB -0.655 41.461 42.059 0.096 0.000 0.891 70 L HN 0.129 nan 8.230 nan 0.000 0.431 71 E N -0.529 119.664 120.200 -0.011 0.000 2.150 71 E HA -0.191 4.159 4.350 0.000 0.000 0.193 71 E C 2.271 178.849 176.600 -0.037 0.000 0.985 71 E CA 1.461 57.856 56.400 -0.008 0.000 0.814 71 E CB -0.173 29.528 29.700 0.001 0.000 0.752 71 E HN 0.582 nan 8.360 nan 0.000 0.466 72 I N 0.506 121.054 120.570 -0.037 0.000 2.252 72 I HA -0.268 3.903 4.170 0.000 0.000 0.245 72 I C 2.265 178.336 176.117 -0.077 0.000 1.102 72 I CA 0.767 62.038 61.300 -0.047 0.000 1.385 72 I CB -0.085 37.897 38.000 -0.031 0.000 1.064 72 I HN 0.193 nan 8.210 nan 0.000 0.414 73 M N -0.259 119.301 119.600 -0.067 0.000 2.175 73 M HA -0.126 4.355 4.480 0.000 0.000 0.264 73 M C 2.419 178.636 176.300 -0.138 0.000 1.063 73 M CA 1.715 56.967 55.300 -0.080 0.000 1.119 73 M CB -1.529 31.043 32.600 -0.047 0.000 1.377 73 M HN 0.206 nan 8.290 nan 0.000 0.415 74 T N 0.618 115.081 114.554 -0.152 0.000 2.652 74 T HA -0.200 4.150 4.350 0.000 0.000 0.267 74 T C 1.902 176.240 174.700 -0.603 0.000 1.039 74 T CA 1.825 63.772 62.100 -0.255 0.000 1.153 74 T CB -0.180 68.608 68.868 -0.134 0.000 0.863 74 T HN 0.372 nan 8.240 nan 0.000 0.428 75 K N 0.834 120.888 120.400 -0.577 0.000 2.057 75 K HA -0.078 4.242 4.320 0.000 0.000 0.207 75 K C 2.502 178.871 176.600 -0.386 0.000 1.049 75 K CA 1.190 57.072 56.287 -0.675 0.000 0.931 75 K CB -0.112 32.251 32.500 -0.228 0.000 0.714 75 K HN 0.110 nan 8.250 nan 0.000 0.440 76 R N 0.472 120.836 120.500 -0.227 0.000 2.152 76 R HA -0.075 4.265 4.340 0.000 0.000 0.232 76 R C 1.658 177.881 176.300 -0.128 0.000 1.117 76 R CA 1.705 57.724 56.100 -0.134 0.000 0.981 76 R CB -0.101 30.145 30.300 -0.090 0.000 0.870 76 R HN 0.314 nan 8.270 nan 0.000 0.451 77 S N -0.882 114.715 115.700 -0.171 0.000 2.605 77 S HA 0.077 4.547 4.470 0.000 0.000 0.217 77 S C 0.038 174.574 174.600 -0.107 0.000 0.958 77 S CA 0.087 58.217 58.200 -0.117 0.000 0.919 77 S CB -0.164 62.976 63.200 -0.101 0.000 0.780 77 S HN 0.488 nan 8.310 nan 0.000 0.507 78 N N 0.800 119.404 118.700 -0.160 0.000 2.758 78 N HA -0.208 4.532 4.740 0.000 0.000 0.248 78 N C -1.154 174.414 175.510 0.096 0.000 1.076 78 N CA 0.645 53.689 53.050 -0.011 0.000 0.696 78 N CB -2.222 36.295 38.487 0.050 0.000 0.979 78 N HN 0.562 nan 8.380 nan 0.000 0.550 79 Y N -3.466 116.831 120.300 -0.005 0.000 3.168 79 Y HA -0.282 4.269 4.550 0.000 0.000 0.207 79 Y C 0.289 176.182 175.900 -0.011 0.000 1.280 79 Y CA 0.888 58.984 58.100 -0.008 0.000 1.235 79 Y CB -2.492 35.961 38.460 -0.010 0.000 1.370 79 Y HN 0.133 nan 8.280 nan 0.000 0.537 80 T N 3.363 117.935 114.554 0.030 0.000 2.752 80 T HA 0.287 4.637 4.350 0.000 0.000 0.295 80 T C -1.203 173.510 174.700 0.022 0.000 0.923 80 T CA -0.964 61.151 62.100 0.024 0.000 1.112 80 T CB 0.816 69.683 68.868 -0.002 0.000 0.884 80 T HN 0.205 nan 8.240 nan 0.000 0.525 81 P HA 0.382 nan 4.420 nan 0.000 0.276 81 P C 0.002 177.306 177.300 0.006 0.000 1.252 81 P CA -0.770 62.337 63.100 0.012 0.000 0.802 81 P CB 1.098 32.795 31.700 -0.005 0.000 1.035 82 I N 0.315 120.888 120.570 0.006 0.000 2.720 82 I HA 0.069 4.239 4.170 0.000 0.000 0.287 82 I C 0.010 176.143 176.117 0.025 0.000 1.090 82 I CA 0.015 61.327 61.300 0.020 0.000 1.384 82 I CB 0.765 38.784 38.000 0.032 0.000 1.420 82 I HN 0.283 nan 8.210 nan 0.000 0.575 83 T N 6.511 121.088 114.554 0.037 0.000 2.743 83 T HA 0.224 4.574 4.350 0.000 0.000 0.293 83 T C -0.115 174.637 174.700 0.086 0.000 0.945 83 T CA -0.551 61.577 62.100 0.046 0.000 1.030 83 T CB 0.010 68.900 68.868 0.037 0.000 0.912 83 T HN 0.487 nan 8.240 nan 0.000 0.483 84 N N 2.416 121.183 118.700 0.112 0.000 2.458 84 N HA 0.159 4.900 4.740 0.000 0.000 0.258 84 N C -0.657 174.967 175.510 0.190 0.000 1.219 84 N CA 0.009 53.182 53.050 0.205 0.000 0.902 84 N CB 0.877 39.499 38.487 0.225 0.000 1.076 84 N HN 0.277 nan 8.380 nan 0.000 0.455 85 V N 4.556 124.612 119.914 0.237 0.000 2.409 85 V HA 0.287 4.408 4.120 0.000 0.000 0.290 85 V C -2.074 174.064 176.094 0.074 0.000 1.017 85 V CA -1.602 60.773 62.300 0.126 0.000 0.841 85 V CB 1.987 33.854 31.823 0.074 0.000 1.003 85 V HN 0.571 nan 8.190 nan 0.000 0.426 86 P HA 0.224 nan 4.420 nan 0.000 0.269 86 P C -2.661 174.545 177.300 -0.157 0.000 1.209 86 P CA -1.140 61.902 63.100 -0.096 0.000 0.776 86 P CB 0.494 32.185 31.700 -0.014 0.000 0.876 87 P HA 0.252 nan 4.420 nan 0.000 0.281 87 P C -0.416 176.770 177.300 -0.191 0.000 1.249 87 P CA -0.235 62.733 63.100 -0.221 0.000 0.810 87 P CB 1.191 32.585 31.700 -0.510 0.000 1.008 88 E N 0.457 120.556 120.200 -0.168 0.000 2.227 88 E HA 0.374 4.724 4.350 0.000 0.000 0.282 88 E C -0.639 175.832 176.600 -0.215 0.000 1.015 88 E CA -0.844 55.468 56.400 -0.147 0.000 0.823 88 E CB 1.397 31.031 29.700 -0.110 0.000 1.081 88 E HN 0.193 nan 8.360 nan 0.000 0.396 89 V N 2.816 122.630 119.914 -0.167 0.000 2.555 89 V HA 0.423 4.543 4.120 0.000 0.000 0.302 89 V C -0.175 175.876 176.094 -0.071 0.000 1.038 89 V CA -0.578 61.614 62.300 -0.179 0.000 0.887 89 V CB 2.077 33.781 31.823 -0.198 0.000 0.991 89 V HN 0.689 nan 8.190 nan 0.000 0.434 90 T N 3.350 117.893 114.554 -0.018 0.000 2.916 90 T HA 0.591 4.942 4.350 0.000 0.000 0.298 90 T C -0.798 173.962 174.700 0.100 0.000 1.031 90 T CA -0.456 61.693 62.100 0.083 0.000 0.993 90 T CB 1.924 70.899 68.868 0.179 0.000 1.045 90 T HN 0.342 nan 8.240 nan 0.000 0.454 91 V N 4.593 124.577 119.914 0.117 0.000 2.417 91 V HA 0.684 4.805 4.120 0.000 0.000 0.291 91 V C -0.431 175.742 176.094 0.133 0.000 1.024 91 V CA -0.602 61.773 62.300 0.125 0.000 0.861 91 V CB 1.288 33.205 31.823 0.156 0.000 0.985 91 V HN 0.715 nan 8.190 nan 0.000 0.436 92 L N 2.992 124.251 121.223 0.059 0.000 2.491 92 L HA 0.690 5.031 4.340 0.000 0.000 0.254 92 L C -0.052 176.770 176.870 -0.081 0.000 1.048 92 L CA -0.714 54.149 54.840 0.038 0.000 0.855 92 L CB 3.061 45.177 42.059 0.095 0.000 1.466 92 L HN 0.714 nan 8.230 nan 0.000 0.409 93 T N -2.772 111.758 114.554 -0.041 0.000 2.943 93 T HA 0.223 4.573 4.350 0.000 0.000 0.284 93 T C 0.373 175.098 174.700 0.042 0.000 1.015 93 T CA -0.771 61.306 62.100 -0.037 0.000 1.042 93 T CB 1.237 70.127 68.868 0.036 0.000 1.055 93 T HN 0.675 nan 8.240 nan 0.000 0.500 94 N N 0.455 119.185 118.700 0.050 0.000 2.362 94 N HA 0.102 4.842 4.740 0.000 0.000 0.211 94 N C -0.281 175.251 175.510 0.036 0.000 1.170 94 N CA -0.208 52.871 53.050 0.049 0.000 0.828 94 N CB -0.478 38.034 38.487 0.041 0.000 1.034 94 N HN 0.896 nan 8.380 nan 0.000 0.475 95 S N -1.704 114.025 115.700 0.048 0.000 2.680 95 S HA 0.286 4.756 4.470 0.000 0.000 0.284 95 S C -3.427 171.216 174.600 0.071 0.000 1.055 95 S CA -1.126 57.101 58.200 0.045 0.000 0.849 95 S CB 1.089 64.303 63.200 0.024 0.000 1.068 95 S HN 0.016 nan 8.310 nan 0.000 0.453 96 P HA 0.085 nan 4.420 nan 0.000 0.260 96 P C 0.195 177.564 177.300 0.115 0.000 1.172 96 P CA 0.141 63.294 63.100 0.090 0.000 0.760 96 P CB 0.402 32.141 31.700 0.065 0.000 0.773 97 V N 4.305 124.327 119.914 0.180 0.000 2.614 97 V HA 0.120 4.241 4.120 0.000 0.000 0.291 97 V C 0.097 176.358 176.094 0.279 0.000 1.049 97 V CA 0.241 62.698 62.300 0.261 0.000 1.038 97 V CB 0.315 32.427 31.823 0.482 0.000 0.980 97 V HN 0.511 nan 8.190 nan 0.000 0.481 98 E N 6.053 126.396 120.200 0.238 0.000 2.275 98 E HA 0.351 4.702 4.350 0.000 0.000 0.270 98 E C -0.847 175.826 176.600 0.122 0.000 0.882 98 E CA -0.744 55.781 56.400 0.207 0.000 0.758 98 E CB 2.171 31.926 29.700 0.092 0.000 1.195 98 E HN 0.669 nan 8.360 nan 0.000 0.419 99 L N 3.186 124.443 121.223 0.056 0.000 2.640 99 L HA -0.053 4.287 4.340 0.000 0.000 0.280 99 L C 1.240 178.044 176.870 -0.110 0.000 1.229 99 L CA 0.710 55.444 54.840 -0.178 0.000 0.919 99 L CB -0.215 41.681 42.059 -0.272 0.000 1.168 99 L HN 0.641 nan 8.230 nan 0.000 0.496 100 R N 0.567 120.987 120.500 -0.133 0.000 3.994 100 R HA -0.176 4.165 4.340 0.000 0.000 0.403 100 R C -0.379 175.859 176.300 -0.103 0.000 1.126 100 R CA 1.066 57.102 56.100 -0.106 0.000 1.143 100 R CB -1.150 29.102 30.300 -0.080 0.000 1.695 100 R HN 0.672 nan 8.270 nan 0.000 0.555 101 E N 2.211 122.347 120.200 -0.107 0.000 2.134 101 E HA 0.222 4.572 4.350 0.000 0.000 0.278 101 E C -2.168 174.326 176.600 -0.176 0.000 0.959 101 E CA -2.115 54.223 56.400 -0.103 0.000 0.783 101 E CB 1.234 30.900 29.700 -0.057 0.000 1.095 101 E HN -0.003 nan 8.360 nan 0.000 0.399 102 P HA -0.126 nan 4.420 nan 0.000 0.263 102 P C -0.557 176.601 177.300 -0.236 0.000 1.175 102 P CA 0.456 63.427 63.100 -0.215 0.000 0.761 102 P CB 0.732 32.352 31.700 -0.133 0.000 0.794 103 N N 1.332 119.826 118.700 -0.343 0.000 3.243 103 N HA 0.453 5.194 4.740 0.000 0.000 0.280 103 N C -1.941 173.532 175.510 -0.061 0.000 1.545 103 N CA -0.596 52.318 53.050 -0.227 0.000 0.854 103 N CB 1.971 40.282 38.487 -0.294 0.000 1.612 103 N HN 0.049 nan 8.380 nan 0.000 0.577 104 V N 1.578 121.551 119.914 0.097 0.000 2.623 104 V HA 0.474 4.594 4.120 0.000 0.000 0.304 104 V C -0.218 175.879 176.094 0.006 0.000 1.054 104 V CA -0.709 61.652 62.300 0.101 0.000 0.882 104 V CB 1.849 33.690 31.823 0.031 0.000 1.002 104 V HN 0.477 nan 8.190 nan 0.000 0.424 105 L N 5.400 126.440 121.223 -0.304 0.000 2.305 105 L HA 0.554 4.895 4.340 0.000 0.000 0.281 105 L C -0.623 176.191 176.870 -0.094 0.000 1.085 105 L CA -0.204 54.303 54.840 -0.555 0.000 0.813 105 L CB 1.203 42.519 42.059 -1.238 0.000 1.157 105 L HN 0.511 nan 8.230 nan 0.000 0.436 106 I N 3.062 123.689 120.570 0.094 0.000 2.389 106 I HA 0.205 4.376 4.170 0.000 0.000 0.288 106 I C -0.446 175.837 176.117 0.277 0.000 0.999 106 I CA -0.376 61.078 61.300 0.258 0.000 1.129 106 I CB 1.974 40.127 38.000 0.255 0.000 1.288 106 I HN 0.536 nan 8.210 nan 0.000 0.444 107 c N 7.719 126.468 118.600 0.248 0.000 2.239 107 c HA 0.431 5.001 4.570 0.000 0.000 0.323 107 c C -0.251 173.846 174.090 0.013 0.000 1.205 107 c CA -0.581 55.741 56.329 -0.013 0.000 1.584 107 c CB -0.643 41.579 42.510 -0.480 0.000 2.201 107 c HN 0.600 nan 8.230 nan 0.000 0.475 108 F N 7.778 127.635 119.950 -0.154 0.000 2.390 108 F HA 0.609 5.137 4.527 0.000 0.000 0.361 108 F C -0.155 175.485 175.800 -0.268 0.000 1.124 108 F CA -1.305 56.518 58.000 -0.296 0.000 1.149 108 F CB 0.437 39.311 39.000 -0.211 0.000 1.160 108 F HN 0.478 nan 8.300 nan 0.000 0.501 109 I N 6.110 126.322 120.570 -0.596 0.000 2.330 109 I HA 0.248 4.419 4.170 0.000 0.000 0.286 109 I C -0.658 175.110 176.117 -0.582 0.000 1.025 109 I CA -0.448 60.526 61.300 -0.545 0.000 1.197 109 I CB 1.033 38.777 38.000 -0.428 0.000 1.358 109 I HN 0.458 nan 8.210 nan 0.000 0.467 110 D N 5.146 125.168 120.400 -0.630 0.000 2.423 110 D HA 0.373 5.013 4.640 0.000 0.000 0.235 110 D C -0.509 175.743 176.300 -0.080 0.000 1.011 110 D CA -0.603 53.103 54.000 -0.490 0.000 0.963 110 D CB 1.402 41.628 40.800 -0.956 0.000 1.349 110 D HN 0.341 nan 8.370 nan 0.000 0.508 111 K N 0.587 120.928 120.400 -0.099 0.000 3.257 111 K HA -0.198 4.122 4.320 0.000 0.000 0.270 111 K C -0.772 175.825 176.600 -0.005 0.000 0.984 111 K CA 0.678 56.915 56.287 -0.084 0.000 0.739 111 K CB -1.847 30.610 32.500 -0.072 0.000 1.351 111 K HN 0.379 nan 8.250 nan 0.000 0.463 112 F N -2.862 117.017 119.950 -0.118 0.000 2.640 112 F HA 0.844 5.371 4.527 0.000 0.000 0.324 112 F C -0.216 175.615 175.800 0.052 0.000 1.077 112 F CA -0.976 56.935 58.000 -0.149 0.000 0.965 112 F CB 2.444 41.203 39.000 -0.402 0.000 1.351 112 F HN -0.141 nan 8.300 nan 0.000 0.487 113 T N 1.767 116.461 114.554 0.232 0.000 2.977 113 T HA 0.436 4.786 4.350 0.000 0.000 0.345 113 T C -3.193 171.753 174.700 0.410 0.000 1.562 113 T CA -1.180 61.081 62.100 0.268 0.000 1.090 113 T CB 1.978 70.950 68.868 0.173 0.000 1.383 113 T HN 0.647 nan 8.240 nan 0.000 0.484 114 P HA 0.321 nan 4.420 nan 0.000 0.273 114 P C -2.681 174.553 177.300 -0.110 0.000 1.250 114 P CA -1.415 61.717 63.100 0.052 0.000 0.793 114 P CB -0.250 31.495 31.700 0.075 0.000 1.011 115 P HA 0.122 nan 4.420 nan 0.000 0.237 115 P C -0.809 175.811 177.300 -1.133 0.000 1.788 115 P CA 0.124 62.357 63.100 -1.446 0.000 1.061 115 P CB -0.208 29.865 31.700 -2.712 0.000 1.967 116 V N 2.983 122.662 119.914 -0.393 0.000 2.610 116 V HA 0.374 4.494 4.120 0.000 0.000 0.298 116 V C -0.339 175.630 176.094 -0.209 0.000 1.067 116 V CA -0.734 61.402 62.300 -0.274 0.000 0.894 116 V CB 2.668 34.215 31.823 -0.460 0.000 1.015 116 V HN 0.153 nan 8.190 nan 0.000 0.432 117 V N 4.426 124.326 119.914 -0.023 0.000 3.087 117 V HA 0.669 4.789 4.120 0.000 0.000 0.306 117 V C -1.405 174.587 176.094 -0.171 0.000 1.187 117 V CA -0.544 61.659 62.300 -0.162 0.000 0.999 117 V CB 2.787 34.490 31.823 -0.200 0.000 1.049 117 V HN 0.965 nan 8.190 nan 0.000 0.431 118 N N 3.326 121.877 118.700 -0.250 0.000 2.443 118 N HA 0.687 5.427 4.740 0.000 0.000 0.269 118 N C -1.471 173.866 175.510 -0.288 0.000 0.985 118 N CA -0.252 52.670 53.050 -0.213 0.000 0.921 118 N CB 1.831 40.207 38.487 -0.185 0.000 1.195 118 N HN 0.467 nan 8.380 nan 0.000 0.492 119 V N 2.318 122.025 119.914 -0.346 0.000 2.555 119 V HA 0.634 4.754 4.120 0.000 0.000 0.302 119 V C -0.211 175.658 176.094 -0.376 0.000 1.038 119 V CA -0.539 61.442 62.300 -0.532 0.000 0.887 119 V CB 1.793 32.939 31.823 -1.128 0.000 0.991 119 V HN 0.708 nan 8.190 nan 0.000 0.434 120 T N 2.783 117.124 114.554 -0.355 0.000 2.916 120 T HA 0.462 4.813 4.350 0.000 0.000 0.298 120 T C -1.229 173.366 174.700 -0.175 0.000 1.031 120 T CA -0.431 61.565 62.100 -0.174 0.000 0.993 120 T CB 1.296 70.119 68.868 -0.075 0.000 1.045 120 T HN 0.577 nan 8.240 nan 0.000 0.454 121 W N 2.567 123.863 121.300 -0.006 0.000 2.417 121 W HA 0.694 5.354 4.660 0.000 0.000 0.317 121 W C -0.575 175.975 176.519 0.052 0.000 1.121 121 W CA -0.831 56.531 57.345 0.027 0.000 1.208 121 W CB 0.898 30.389 29.460 0.052 0.000 1.253 121 W HN 0.286 nan 8.180 nan 0.000 0.533 122 L N 3.841 125.281 121.223 0.361 0.000 2.356 122 L HA 0.537 4.878 4.340 0.000 0.000 0.277 122 L C -0.083 176.884 176.870 0.162 0.000 0.996 122 L CA -1.135 53.830 54.840 0.207 0.000 0.822 122 L CB 1.877 44.016 42.059 0.132 0.000 1.256 122 L HN 0.355 nan 8.230 nan 0.000 0.413 123 R N 4.262 124.783 120.500 0.035 0.000 2.275 123 R HA 0.295 4.635 4.340 0.000 0.000 0.326 123 R C -0.466 175.754 176.300 -0.135 0.000 0.973 123 R CA -0.350 55.622 56.100 -0.212 0.000 0.854 123 R CB 0.430 30.626 30.300 -0.174 0.000 1.156 123 R HN 0.746 nan 8.270 nan 0.000 0.487 124 N N 3.389 122.005 118.700 -0.140 0.000 2.740 124 N HA -0.195 4.545 4.740 0.000 0.000 0.248 124 N C 0.527 176.035 175.510 -0.002 0.000 1.062 124 N CA 1.466 54.487 53.050 -0.049 0.000 0.704 124 N CB -1.174 37.280 38.487 -0.056 0.000 0.968 124 N HN 1.093 nan 8.380 nan 0.000 0.547 125 G N -1.351 107.463 108.800 0.024 0.000 2.184 125 G HA2 -0.365 3.596 3.960 0.000 0.000 0.264 125 G HA3 -0.365 3.596 3.960 0.000 0.000 0.264 125 G C 0.004 174.923 174.900 0.032 0.000 0.975 125 G CA 1.067 46.188 45.100 0.036 0.000 0.642 125 G HN 0.550 nan 8.290 nan 0.000 0.536 126 K N 0.707 121.124 120.400 0.028 0.000 2.270 126 K HA 0.528 4.849 4.320 0.000 0.000 0.255 126 K C -2.691 173.945 176.600 0.060 0.000 0.936 126 K CA -2.316 53.992 56.287 0.035 0.000 0.809 126 K CB 2.213 34.726 32.500 0.023 0.000 1.131 126 K HN -0.080 nan 8.250 nan 0.000 0.427 127 P HA -0.039 nan 4.420 nan 0.000 0.265 127 P C -1.075 176.287 177.300 0.104 0.000 1.193 127 P CA -0.128 63.026 63.100 0.090 0.000 0.765 127 P CB 0.539 32.279 31.700 0.066 0.000 0.823 128 V N 3.553 123.558 119.914 0.153 0.000 2.487 128 V HA 0.306 4.426 4.120 0.000 0.000 0.298 128 V C 0.631 176.816 176.094 0.152 0.000 1.028 128 V CA -0.127 62.259 62.300 0.143 0.000 0.860 128 V CB 1.741 33.663 31.823 0.164 0.000 0.991 128 V HN 0.493 nan 8.190 nan 0.000 0.427 129 T N 0.974 115.594 114.554 0.109 0.000 3.091 129 T HA 0.082 4.432 4.350 0.000 0.000 0.277 129 T C 0.626 175.374 174.700 0.080 0.000 0.996 129 T CA -0.015 62.149 62.100 0.107 0.000 0.897 129 T CB 0.242 69.161 68.868 0.086 0.000 1.109 129 T HN 0.637 nan 8.240 nan 0.000 0.534 130 T N 2.278 116.869 114.554 0.062 0.000 2.723 130 T HA 0.460 4.811 4.350 0.000 0.000 0.297 130 T C 1.426 176.141 174.700 0.025 0.000 0.925 130 T CA 0.383 62.507 62.100 0.041 0.000 1.030 130 T CB 0.561 69.451 68.868 0.037 0.000 0.905 130 T HN 0.432 nan 8.240 nan 0.000 0.502 131 G N 2.623 111.440 108.800 0.028 0.000 2.189 131 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 131 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 131 G C 0.421 175.339 174.900 0.029 0.000 0.975 131 G CA 0.249 45.360 45.100 0.018 0.000 0.644 131 G HN 1.169 nan 8.290 nan 0.000 0.537 132 V N -0.662 119.286 119.914 0.058 0.000 2.963 132 V HA 0.781 4.901 4.120 0.000 0.000 0.306 132 V C 0.466 176.655 176.094 0.159 0.000 1.077 132 V CA 0.385 62.757 62.300 0.121 0.000 1.124 132 V CB 1.445 33.409 31.823 0.235 0.000 0.987 132 V HN 1.738 nan 8.190 nan 0.000 0.487 133 S N 2.045 117.881 115.700 0.227 0.000 2.638 133 S HA 0.845 5.315 4.470 0.000 0.000 0.274 133 S C -0.921 173.797 174.600 0.197 0.000 1.157 133 S CA -0.342 57.972 58.200 0.190 0.000 0.826 133 S CB 2.224 65.518 63.200 0.156 0.000 1.139 133 S HN 1.407 nan 8.310 nan 0.000 0.474 134 E N -0.556 119.681 120.200 0.061 0.000 2.407 134 E HA 0.596 4.946 4.350 0.000 0.000 0.279 134 E C -0.949 175.615 176.600 -0.059 0.000 1.012 134 E CA -1.079 55.199 56.400 -0.202 0.000 0.800 134 E CB 1.390 30.655 29.700 -0.724 0.000 1.276 134 E HN 0.788 nan 8.360 nan 0.000 0.452 135 T N -1.515 113.002 114.554 -0.062 0.000 2.897 135 T HA 0.618 4.968 4.350 0.000 0.000 0.278 135 T C 0.886 175.496 174.700 -0.150 0.000 0.981 135 T CA -0.187 61.928 62.100 0.025 0.000 0.973 135 T CB 1.117 70.100 68.868 0.192 0.000 1.092 135 T HN 0.699 nan 8.240 nan 0.000 0.543 136 V N -1.599 118.222 119.914 -0.155 0.000 3.653 136 V HA 0.598 4.719 4.120 0.000 0.000 0.282 136 V C -0.046 175.932 176.094 -0.195 0.000 0.993 136 V CA -1.239 60.891 62.300 -0.284 0.000 0.986 136 V CB -0.514 31.120 31.823 -0.315 0.000 1.249 136 V HN 0.737 nan 8.190 nan 0.000 0.423 137 F N 1.223 121.254 119.950 0.135 0.000 2.456 137 F HA 0.592 5.119 4.527 0.000 0.000 0.358 137 F C 0.298 176.277 175.800 0.298 0.000 1.095 137 F CA -0.165 57.964 58.000 0.215 0.000 1.216 137 F CB 0.306 39.375 39.000 0.114 0.000 1.125 137 F HN 0.252 nan 8.300 nan 0.000 0.549 138 L N 5.772 127.264 121.223 0.448 0.000 2.325 138 L HA 0.506 4.846 4.340 0.000 0.000 0.278 138 L C -2.185 174.851 176.870 0.276 0.000 1.023 138 L CA -2.252 52.790 54.840 0.336 0.000 0.811 138 L CB 1.517 43.758 42.059 0.305 0.000 1.249 138 L HN 0.362 nan 8.230 nan 0.000 0.431 139 P HA 0.252 nan 4.420 nan 0.000 0.274 139 P C -1.126 176.116 177.300 -0.097 0.000 1.231 139 P CA -0.383 62.685 63.100 -0.052 0.000 0.790 139 P CB 1.180 32.869 31.700 -0.018 0.000 0.951 140 R N 0.413 120.783 120.500 -0.217 0.000 2.795 140 R HA 0.154 4.495 4.340 0.000 0.000 0.275 140 R C 1.060 177.224 176.300 -0.227 0.000 0.981 140 R CA -0.591 55.399 56.100 -0.184 0.000 0.917 140 R CB 1.275 31.441 30.300 -0.223 0.000 1.202 140 R HN 0.346 nan 8.270 nan 0.000 0.469 141 E N 1.300 121.378 120.200 -0.203 0.000 2.160 141 E HA -0.210 4.140 4.350 0.000 0.000 0.195 141 E C 0.556 176.835 176.600 -0.535 0.000 0.991 141 E CA 2.170 58.410 56.400 -0.268 0.000 0.810 141 E CB 0.051 29.645 29.700 -0.177 0.000 0.742 141 E HN 0.623 nan 8.360 nan 0.000 0.466 142 D N -1.971 118.158 120.400 -0.451 0.000 2.328 142 D HA -0.043 4.597 4.640 0.000 0.000 0.226 142 D C -0.202 175.774 176.300 -0.541 0.000 1.066 142 D CA 0.491 54.191 54.000 -0.500 0.000 0.861 142 D CB -0.603 40.042 40.800 -0.257 0.000 0.912 142 D HN 0.508 nan 8.370 nan 0.000 0.521 143 H N -2.199 116.719 119.070 -0.253 0.000 3.237 143 H HA -0.141 4.416 4.556 0.001 0.000 0.231 143 H C 0.008 174.996 175.328 -0.568 0.000 1.148 143 H CA 0.377 56.205 56.048 -0.366 0.000 1.155 143 H CB -1.859 27.763 29.762 -0.234 0.000 1.210 143 H HN 0.236 nan 8.280 nan 0.000 0.317 144 L N -0.348 120.604 121.223 -0.453 0.000 2.657 144 L HA 0.555 4.896 4.340 0.000 0.000 0.240 144 L C 0.488 176.843 176.870 -0.859 0.000 1.151 144 L CA -0.627 53.915 54.840 -0.497 0.000 0.831 144 L CB 0.349 42.246 42.059 -0.269 0.000 1.539 144 L HN -0.073 nan 8.230 nan 0.000 0.511 145 F N -1.239 118.363 119.950 -0.579 0.000 2.631 145 F HA 0.638 5.165 4.527 0.000 0.000 0.328 145 F C -0.153 175.291 175.800 -0.594 0.000 1.067 145 F CA -0.775 56.859 58.000 -0.611 0.000 0.969 145 F CB 1.635 40.166 39.000 -0.782 0.000 1.332 145 F HN 0.183 nan 8.300 nan 0.000 0.490 146 R N 0.550 121.050 120.500 0.001 0.000 2.867 146 R HA 0.789 5.130 4.340 0.000 0.000 0.268 146 R C -1.502 174.929 176.300 0.219 0.000 1.014 146 R CA -1.308 54.828 56.100 0.060 0.000 0.946 146 R CB 2.711 33.092 30.300 0.135 0.000 1.208 146 R HN 0.582 nan 8.270 nan 0.000 0.477 147 K N 1.256 121.696 120.400 0.066 0.000 2.589 147 K HA 0.374 4.694 4.320 0.000 0.000 0.265 147 K C -1.873 174.676 176.600 -0.085 0.000 0.935 147 K CA -0.563 55.782 56.287 0.096 0.000 0.850 147 K CB 1.336 33.924 32.500 0.148 0.000 1.372 147 K HN 0.353 nan 8.250 nan 0.000 0.420 148 F N 1.811 121.781 119.950 0.033 0.000 2.520 148 F HA 0.432 4.959 4.527 0.000 0.000 0.322 148 F C -0.230 175.328 175.800 -0.404 0.000 1.103 148 F CA -0.560 57.358 58.000 -0.136 0.000 0.926 148 F CB 1.728 40.587 39.000 -0.235 0.000 1.154 148 F HN 0.461 nan 8.300 nan 0.000 0.453 149 H N 1.336 120.246 119.070 -0.267 0.000 2.572 149 H HA 0.562 5.118 4.556 0.000 0.000 0.359 149 H C -1.445 173.853 175.328 -0.050 0.000 1.134 149 H CA -0.907 55.063 56.048 -0.131 0.000 1.187 149 H CB 1.470 31.145 29.762 -0.145 0.000 1.597 149 H HN 0.476 nan 8.280 nan 0.000 0.524 150 Y N 1.775 122.370 120.300 0.492 0.000 2.446 150 Y HA 0.449 4.999 4.550 0.000 0.000 0.345 150 Y C -0.952 174.973 175.900 0.041 0.000 0.984 150 Y CA -1.146 57.131 58.100 0.295 0.000 1.058 150 Y CB 1.905 40.433 38.460 0.113 0.000 1.220 150 Y HN 0.377 nan 8.280 nan 0.000 0.455 151 L N 5.465 126.541 121.223 -0.245 0.000 2.471 151 L HA 0.634 4.974 4.340 0.000 0.000 0.263 151 L C -3.110 173.540 176.870 -0.366 0.000 0.985 151 L CA -2.281 52.167 54.840 -0.654 0.000 0.868 151 L CB 1.603 42.600 42.059 -1.770 0.000 1.203 151 L HN 0.261 nan 8.230 nan 0.000 0.429 152 P HA 0.388 nan 4.420 nan 0.000 0.276 152 P C -1.401 175.928 177.300 0.047 0.000 1.235 152 P CA 0.199 63.280 63.100 -0.032 0.000 0.772 152 P CB 0.501 32.176 31.700 -0.041 0.000 0.871 153 F N 2.347 122.156 119.950 -0.236 0.000 2.685 153 F HA 0.700 5.227 4.527 0.000 0.000 0.315 153 F C -2.331 173.412 175.800 -0.096 0.000 1.126 153 F CA -1.873 56.019 58.000 -0.181 0.000 0.950 153 F CB 0.623 39.419 39.000 -0.340 0.000 1.360 153 F HN 0.005 nan 8.300 nan 0.000 0.469 154 L N 3.641 124.740 121.223 -0.207 0.000 2.294 154 L HA 0.677 5.017 4.340 0.000 0.000 0.283 154 L C -2.601 174.151 176.870 -0.197 0.000 1.015 154 L CA -2.261 52.412 54.840 -0.280 0.000 0.831 154 L CB 1.060 43.067 42.059 -0.087 0.000 1.217 154 L HN 0.440 nan 8.230 nan 0.000 0.420 155 P HA 0.366 nan 4.420 nan 0.000 0.269 155 P C -1.357 175.931 177.300 -0.022 0.000 1.209 155 P CA -0.105 63.000 63.100 0.008 0.000 0.776 155 P CB 0.951 32.662 31.700 0.018 0.000 0.876 156 S N -1.048 114.667 115.700 0.025 0.000 2.580 156 S HA 0.210 4.680 4.470 0.000 0.000 0.281 156 S C 0.589 175.151 174.600 -0.064 0.000 1.129 156 S CA -0.204 57.925 58.200 -0.118 0.000 0.862 156 S CB 0.182 63.372 63.200 -0.016 0.000 1.090 156 S HN 0.430 nan 8.310 nan 0.000 0.451 157 T N -1.103 113.359 114.554 -0.153 0.000 3.098 157 T HA 0.038 4.388 4.350 0.000 0.000 0.266 157 T C 1.141 175.868 174.700 0.044 0.000 1.145 157 T CA 1.484 63.583 62.100 -0.003 0.000 1.092 157 T CB -0.378 68.492 68.868 0.002 0.000 0.908 157 T HN 0.656 nan 8.240 nan 0.000 0.526 158 E N 1.498 121.714 120.200 0.028 0.000 2.216 158 E HA 0.025 4.375 4.350 0.000 0.000 0.192 158 E C 0.080 176.704 176.600 0.040 0.000 0.988 158 E CA 0.472 56.890 56.400 0.030 0.000 0.834 158 E CB 0.059 29.768 29.700 0.015 0.000 0.772 158 E HN 0.554 nan 8.360 nan 0.000 0.479 159 D N -0.014 120.432 120.400 0.076 0.000 2.181 159 D HA 0.265 4.905 4.640 0.000 0.000 0.248 159 D C -0.544 175.790 176.300 0.056 0.000 1.020 159 D CA -0.444 53.569 54.000 0.022 0.000 0.891 159 D CB 2.086 42.899 40.800 0.023 0.000 1.187 159 D HN -0.034 nan 8.370 nan 0.000 0.443 160 V N -0.645 119.212 119.914 -0.095 0.000 2.735 160 V HA 0.650 4.771 4.120 0.000 0.000 0.310 160 V C -1.335 174.641 176.094 -0.197 0.000 1.061 160 V CA -0.776 61.524 62.300 0.001 0.000 0.913 160 V CB 1.257 33.188 31.823 0.181 0.000 1.005 160 V HN 0.390 nan 8.190 nan 0.000 0.428 161 Y N 0.548 120.846 120.300 -0.003 0.000 2.598 161 Y HA 0.798 5.349 4.550 0.000 0.000 0.340 161 Y C -0.171 175.745 175.900 0.026 0.000 1.038 161 Y CA -0.819 57.318 58.100 0.061 0.000 1.100 161 Y CB 2.232 40.745 38.460 0.089 0.000 1.281 161 Y HN 0.708 nan 8.280 nan 0.000 0.488 162 D N 0.309 120.906 120.400 0.328 0.000 2.934 162 D HA 0.218 4.858 4.640 0.000 0.000 0.230 162 D C -1.615 174.796 176.300 0.185 0.000 1.204 162 D CA -0.311 53.827 54.000 0.229 0.000 0.873 162 D CB 2.699 43.609 40.800 0.183 0.000 1.645 162 D HN 0.541 nan 8.370 nan 0.000 0.502 163 c N 2.788 121.383 118.600 -0.009 0.000 2.251 163 c HA 0.465 5.035 4.570 0.000 0.000 0.323 163 c C 0.258 174.189 174.090 -0.266 0.000 1.241 163 c CA -0.580 55.533 56.329 -0.361 0.000 1.601 163 c CB -0.507 41.652 42.510 -0.586 0.000 2.251 163 c HN 0.535 nan 8.230 nan 0.000 0.488 164 R N 5.104 125.445 120.500 -0.265 0.000 2.198 164 R HA 0.640 4.981 4.340 0.000 0.000 0.339 164 R C -1.272 174.862 176.300 -0.277 0.000 1.020 164 R CA -0.232 55.748 56.100 -0.200 0.000 0.864 164 R CB 0.750 30.977 30.300 -0.122 0.000 1.105 164 R HN 0.672 nan 8.270 nan 0.000 0.463 165 V N 4.622 124.379 119.914 -0.261 0.000 2.459 165 V HA 0.334 4.454 4.120 0.000 0.000 0.295 165 V C -0.387 175.570 176.094 -0.230 0.000 1.029 165 V CA -0.677 61.442 62.300 -0.301 0.000 0.874 165 V CB 1.744 33.359 31.823 -0.346 0.000 0.985 165 V HN 0.814 nan 8.190 nan 0.000 0.438 166 E N 3.825 123.882 120.200 -0.237 0.000 2.199 166 E HA 0.590 4.940 4.350 0.000 0.000 0.269 166 E C -1.142 175.320 176.600 -0.231 0.000 0.899 166 E CA -0.656 55.625 56.400 -0.198 0.000 0.772 166 E CB 2.401 31.989 29.700 -0.188 0.000 1.155 166 E HN 0.722 nan 8.360 nan 0.000 0.408 167 H N 2.515 121.393 119.070 -0.320 0.000 3.085 167 H HA 0.042 4.598 4.556 0.000 0.000 0.356 167 H C -0.260 174.946 175.328 -0.203 0.000 1.178 167 H CA -0.615 55.203 56.048 -0.383 0.000 1.214 167 H CB 0.881 30.446 29.762 -0.329 0.000 1.881 167 H HN 0.698 nan 8.280 nan 0.000 0.538 168 W N 2.534 123.554 121.300 -0.466 0.000 2.387 168 W HA -0.057 4.604 4.660 0.000 0.000 0.272 168 W C 1.778 178.264 176.519 -0.056 0.000 1.224 168 W CA 1.399 58.602 57.345 -0.236 0.000 1.210 168 W CB -0.932 28.365 29.460 -0.271 0.000 1.125 168 W HN 0.753 nan 8.180 nan 0.000 0.572 169 G N -0.172 108.833 108.800 0.341 0.000 2.813 169 G HA2 0.135 4.095 3.960 0.000 0.000 0.209 169 G HA3 0.135 4.095 3.960 0.000 0.000 0.209 169 G C 0.449 175.455 174.900 0.176 0.000 1.150 169 G CA -0.149 45.137 45.100 0.311 0.000 0.785 169 G HN -0.008 nan 8.290 nan 0.000 0.535 170 L N 0.672 121.982 121.223 0.145 0.000 2.295 170 L HA 0.352 4.693 4.340 0.000 0.000 0.285 170 L C 0.362 177.261 176.870 0.047 0.000 1.035 170 L CA -0.920 53.955 54.840 0.058 0.000 0.806 170 L CB 1.878 43.944 42.059 0.011 0.000 1.214 170 L HN -0.080 nan 8.230 nan 0.000 0.426 171 D N 0.868 121.286 120.400 0.030 0.000 2.183 171 D HA -0.027 4.613 4.640 0.000 0.000 0.203 171 D C 0.344 176.652 176.300 0.014 0.000 0.969 171 D CA 1.288 55.303 54.000 0.026 0.000 0.842 171 D CB 0.507 41.317 40.800 0.017 0.000 0.957 171 D HN 0.455 nan 8.370 nan 0.000 0.484 172 E N -0.219 119.982 120.200 0.001 0.000 2.393 172 E HA 0.395 4.745 4.350 0.000 0.000 0.273 172 E C -2.566 174.016 176.600 -0.029 0.000 0.918 172 E CA -1.997 54.396 56.400 -0.011 0.000 0.773 172 E CB 1.709 31.403 29.700 -0.011 0.000 1.275 172 E HN -0.167 nan 8.360 nan 0.000 0.451 173 P HA 0.054 nan 4.420 nan 0.000 0.266 173 P C -0.612 176.649 177.300 -0.064 0.000 1.195 173 P CA -0.311 62.751 63.100 -0.064 0.000 0.768 173 P CB 0.345 32.008 31.700 -0.061 0.000 0.838 174 L N 4.394 125.563 121.223 -0.090 0.000 2.295 174 L HA 0.439 4.779 4.340 0.000 0.000 0.285 174 L C -1.254 175.565 176.870 -0.086 0.000 1.035 174 L CA -0.338 54.452 54.840 -0.084 0.000 0.806 174 L CB 0.702 42.698 42.059 -0.105 0.000 1.214 174 L HN 0.134 nan 8.230 nan 0.000 0.426 175 L N 5.948 127.143 121.223 -0.046 0.000 2.319 175 L HA 0.510 4.850 4.340 0.000 0.000 0.281 175 L C -0.437 176.444 176.870 0.019 0.000 1.005 175 L CA -0.298 54.530 54.840 -0.019 0.000 0.828 175 L CB 1.263 43.332 42.059 0.017 0.000 1.227 175 L HN 0.396 nan 8.230 nan 0.000 0.415 176 K N 3.063 123.469 120.400 0.011 0.000 2.281 176 K HA 0.318 4.638 4.320 0.000 0.000 0.272 176 K C -0.465 176.231 176.600 0.159 0.000 1.048 176 K CA -0.424 55.902 56.287 0.065 0.000 0.898 176 K CB 0.994 33.501 32.500 0.012 0.000 1.128 176 K HN 0.503 nan 8.250 nan 0.000 0.460 177 H N 1.816 120.953 119.070 0.112 0.000 2.511 177 H HA 0.265 4.821 4.556 0.000 0.000 0.346 177 H C -1.081 174.406 175.328 0.265 0.000 1.128 177 H CA -0.187 55.962 56.048 0.168 0.000 1.342 177 H CB 0.984 30.803 29.762 0.095 0.000 1.470 177 H HN 0.642 nan 8.280 nan 0.000 0.546 178 W N 4.470 125.476 121.300 -0.489 0.000 3.274 178 W HA 0.280 4.940 4.660 0.000 0.000 0.327 178 W C -1.677 174.689 176.519 -0.256 0.000 1.172 178 W CA -0.483 56.735 57.345 -0.212 0.000 1.217 178 W CB 1.088 30.504 29.460 -0.074 0.000 1.376 178 W HN 0.714 nan 8.180 nan 0.000 0.507 179 E N 4.462 124.074 120.200 -0.979 0.000 2.390 179 E HA 0.312 4.662 4.350 0.000 0.000 0.280 179 E C -1.518 174.438 176.600 -1.073 0.000 0.992 179 E CA -1.196 54.790 56.400 -0.691 0.000 0.790 179 E CB 1.676 31.307 29.700 -0.115 0.000 1.248 179 E HN 0.272 nan 8.360 nan 0.000 0.447 180 F N 3.330 122.862 119.950 -0.697 0.000 2.549 180 F HA 0.041 4.569 4.527 0.000 0.000 0.400 180 F C 0.101 175.735 175.800 -0.276 0.000 1.011 180 F CA 1.399 59.173 58.000 -0.377 0.000 1.148 180 F CB -0.385 38.593 39.000 -0.037 0.000 0.993 180 F HN 0.603 nan 8.300 nan 0.000 0.540 181 D N 0.000 119.972 120.400 -0.713 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 53.716 54.000 -0.473 0.000 0.868 181 D CB 0.000 40.624 40.800 -0.293 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683