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 1pvf_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.551 176.600 -0.082 0.000 1.382 4 E CA 0.000 56.317 56.400 -0.139 0.000 0.976 4 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 5 H N -0.350 118.698 119.070 -0.036 0.000 2.908 5 H HA 0.783 5.325 4.556 -0.024 0.000 0.350 5 H C -0.540 174.740 175.328 -0.081 0.000 1.217 5 H CA -0.609 55.402 56.048 -0.062 0.000 1.168 5 H CB 1.304 31.040 29.762 -0.043 0.000 1.891 5 H HN 0.354 nan 8.280 nan 0.000 0.566 6 V N -0.918 119.027 119.914 0.051 0.000 2.919 6 V HA 0.564 4.652 4.120 -0.053 0.000 0.316 6 V C -0.104 176.064 176.094 0.124 0.000 1.077 6 V CA -1.156 61.154 62.300 0.017 0.000 0.977 6 V CB 1.619 33.229 31.823 -0.355 0.000 1.039 6 V HN 0.658 nan 8.190 nan 0.000 0.441 7 I N 3.260 123.936 120.570 0.177 0.000 2.307 7 I HA 0.357 4.495 4.170 -0.053 0.000 0.289 7 I C -0.058 176.124 176.117 0.110 0.000 1.021 7 I CA -0.334 61.042 61.300 0.127 0.000 1.224 7 I CB 1.247 39.336 38.000 0.148 0.000 1.376 7 I HN 0.491 nan 8.210 nan 0.000 0.470 8 L N 7.245 128.496 121.223 0.047 0.000 2.453 8 L HA 0.288 4.596 4.340 -0.053 0.000 0.272 8 L C -0.338 176.555 176.870 0.037 0.000 1.182 8 L CA 0.012 54.877 54.840 0.042 0.000 0.858 8 L CB 0.426 42.484 42.059 -0.001 0.000 1.120 8 L HN 0.452 nan 8.230 nan 0.000 0.474 9 L N 3.512 124.755 121.223 0.034 0.000 2.346 9 L HA 0.431 4.739 4.340 -0.053 0.000 0.274 9 L C 0.160 177.030 176.870 -0.000 0.000 1.007 9 L CA -0.630 54.219 54.840 0.015 0.000 0.818 9 L CB 1.799 43.864 42.059 0.011 0.000 1.284 9 L HN 0.695 nan 8.230 nan 0.000 0.424 10 N N 1.313 120.012 118.700 -0.002 0.000 2.374 10 N HA 0.354 5.062 4.740 -0.053 0.000 0.284 10 N C 1.072 176.575 175.510 -0.011 0.000 1.280 10 N CA -0.148 52.898 53.050 -0.007 0.000 0.963 10 N CB 0.916 39.401 38.487 -0.005 0.000 1.141 10 N HN 0.633 nan 8.380 nan 0.000 0.565 11 A N 0.568 123.381 122.820 -0.011 0.000 1.870 11 A HA -0.322 3.966 4.320 -0.053 0.000 0.219 11 A C 2.017 179.595 177.584 -0.011 0.000 1.224 11 A CA 2.287 54.316 52.037 -0.013 0.000 0.650 11 A CB -1.449 17.545 19.000 -0.009 0.000 0.836 11 A HN 0.840 nan 8.150 nan 0.000 0.454 12 Q N -0.861 118.936 119.800 -0.005 0.000 2.557 12 Q HA 0.344 4.652 4.340 -0.053 0.000 0.217 12 Q C 1.142 177.142 176.000 0.001 0.000 0.978 12 Q CA 0.888 56.690 55.803 -0.001 0.000 0.950 12 Q CB -0.486 28.253 28.738 0.002 0.000 0.991 12 Q HN 1.219 nan 8.270 nan 0.000 0.533 13 G N -0.923 107.875 108.800 -0.002 0.000 2.157 13 G HA2 -0.261 3.667 3.960 -0.053 0.000 0.248 13 G HA3 -0.261 3.667 3.960 -0.053 0.000 0.248 13 G C 0.009 174.916 174.900 0.011 0.000 0.979 13 G CA -0.027 45.074 45.100 0.002 0.000 0.650 13 G HN 0.253 nan 8.290 nan 0.000 0.529 14 V N 1.801 121.721 119.914 0.010 0.000 2.508 14 V HA 0.344 4.432 4.120 -0.053 0.000 0.281 14 V C -1.404 174.699 176.094 0.014 0.000 1.041 14 V CA -1.242 61.066 62.300 0.013 0.000 1.016 14 V CB 1.071 32.899 31.823 0.008 0.000 0.984 14 V HN 0.117 nan 8.190 nan 0.000 0.478 15 P HA 0.075 nan 4.420 nan 0.000 0.263 15 P C 0.731 178.034 177.300 0.005 0.000 1.195 15 P CA 0.405 63.516 63.100 0.018 0.000 0.762 15 P CB 0.456 32.171 31.700 0.024 0.000 0.799 16 T N 0.115 114.669 114.554 -0.000 0.000 3.004 16 T HA 0.529 4.847 4.350 -0.053 0.000 0.266 16 T C 0.640 175.328 174.700 -0.020 0.000 0.986 16 T CA 0.201 62.296 62.100 -0.009 0.000 0.902 16 T CB 0.129 68.992 68.868 -0.009 0.000 1.118 16 T HN 0.536 nan 8.240 nan 0.000 0.522 17 G N 0.854 109.638 108.800 -0.027 0.000 2.323 17 G HA2 0.465 4.393 3.960 -0.053 0.000 0.291 17 G HA3 0.465 4.393 3.960 -0.053 0.000 0.291 17 G C -1.237 173.625 174.900 -0.063 0.000 1.278 17 G CA -0.144 44.926 45.100 -0.049 0.000 0.860 17 G HN 0.809 nan 8.290 nan 0.000 0.504 18 T N -2.069 112.430 114.554 -0.092 0.000 2.864 18 T HA 0.818 5.136 4.350 -0.053 0.000 0.299 18 T C -0.891 173.759 174.700 -0.084 0.000 1.166 18 T CA -0.819 61.216 62.100 -0.108 0.000 1.007 18 T CB 1.989 70.700 68.868 -0.261 0.000 1.219 18 T HN 0.887 nan 8.240 nan 0.000 0.506 19 L N 0.587 121.769 121.223 -0.069 0.000 2.409 19 L HA 0.564 4.872 4.340 -0.053 0.000 0.262 19 L C -0.021 176.827 176.870 -0.036 0.000 0.992 19 L CA -1.216 53.581 54.840 -0.073 0.000 0.817 19 L CB 2.136 44.121 42.059 -0.123 0.000 1.350 19 L HN 0.761 nan 8.230 nan 0.000 0.411 20 E N 2.367 122.556 120.200 -0.017 0.000 2.442 20 E HA -0.078 4.240 4.350 -0.053 0.000 0.262 20 E C 0.374 176.962 176.600 -0.021 0.000 1.004 20 E CA 0.327 56.736 56.400 0.015 0.000 0.928 20 E CB 1.176 30.894 29.700 0.030 0.000 0.937 20 E HN 0.605 nan 8.360 nan 0.000 0.446 21 K N 4.158 124.549 120.400 -0.016 0.000 2.026 21 K HA -0.226 4.062 4.320 -0.053 0.000 0.208 21 K C 1.942 178.568 176.600 0.044 0.000 1.048 21 K CA 1.202 57.447 56.287 -0.069 0.000 0.929 21 K CB -0.311 32.131 32.500 -0.096 0.000 0.713 21 K HN 0.591 nan 8.250 nan 0.000 0.439 22 Y N 0.874 121.163 120.300 -0.017 0.000 2.128 22 Y HA -0.216 4.295 4.550 -0.065 0.000 0.284 22 Y C 1.984 177.893 175.900 0.014 0.000 1.154 22 Y CA 1.871 59.980 58.100 0.015 0.000 1.149 22 Y CB -0.465 37.993 38.460 -0.004 0.000 0.976 22 Y HN 0.180 nan 8.280 nan 0.000 0.505 23 A N -0.073 122.788 122.820 0.069 0.000 2.125 23 A HA -0.043 4.245 4.320 -0.053 0.000 0.219 23 A C 2.223 179.728 177.584 -0.132 0.000 1.156 23 A CA 1.487 53.510 52.037 -0.023 0.000 0.671 23 A CB -1.220 17.794 19.000 0.024 0.000 0.794 23 A HN 0.589 nan 8.150 nan 0.000 0.459 24 A N -1.154 121.545 122.820 -0.202 0.000 2.021 24 A HA 0.149 4.437 4.320 -0.053 0.000 0.216 24 A C 0.620 177.917 177.584 -0.478 0.000 1.163 24 A CA 0.320 52.127 52.037 -0.383 0.000 0.676 24 A CB -0.298 18.342 19.000 -0.600 0.000 0.818 24 A HN 0.591 nan 8.150 nan 0.000 0.453 25 H N 0.232 119.164 119.070 -0.230 0.000 2.597 25 H HA 0.506 5.029 4.556 -0.054 0.000 0.303 25 H C 0.437 175.660 175.328 -0.175 0.000 1.057 25 H CA 0.575 56.528 56.048 -0.157 0.000 1.261 25 H CB 1.006 30.689 29.762 -0.131 0.000 1.397 25 H HN 0.388 nan 8.280 nan 0.000 0.461 26 T N -1.188 113.342 114.554 -0.040 0.000 2.647 26 T HA 0.551 4.869 4.350 -0.053 0.000 0.295 26 T C 1.108 175.785 174.700 -0.039 0.000 1.126 26 T CA -0.389 61.673 62.100 -0.064 0.000 1.040 26 T CB 0.742 69.565 68.868 -0.074 0.000 1.472 26 T HN 0.353 nan 8.240 nan 0.000 0.500 27 A N -0.325 122.469 122.820 -0.042 0.000 2.168 27 A HA 0.215 4.503 4.320 -0.053 0.000 0.215 27 A C 0.772 178.346 177.584 -0.018 0.000 1.152 27 A CA 0.901 52.919 52.037 -0.031 0.000 0.716 27 A CB -0.622 18.358 19.000 -0.032 0.000 0.794 27 A HN 0.716 nan 8.150 nan 0.000 0.465 28 D N 0.025 120.411 120.400 -0.023 0.000 2.891 28 D HA 0.153 4.761 4.640 -0.053 0.000 0.312 28 D C -0.490 175.795 176.300 -0.026 0.000 1.354 28 D CA 0.056 54.044 54.000 -0.020 0.000 0.838 28 D CB 0.118 40.903 40.800 -0.024 0.000 1.117 28 D HN 0.046 nan 8.370 nan 0.000 0.473 29 T N 1.115 115.659 114.554 -0.016 0.000 2.908 29 T HA 0.092 4.410 4.350 -0.053 0.000 0.301 29 T C 0.963 175.657 174.700 -0.010 0.000 1.019 29 T CA 0.159 62.245 62.100 -0.024 0.000 1.152 29 T CB 0.985 69.871 68.868 0.029 0.000 0.966 29 T HN -0.028 nan 8.240 nan 0.000 0.540 30 R N 1.496 121.987 120.500 -0.015 0.000 2.500 30 R HA 0.389 4.697 4.340 -0.053 0.000 0.275 30 R C 0.001 176.335 176.300 0.056 0.000 1.051 30 R CA -1.048 55.053 56.100 0.001 0.000 1.088 30 R CB 0.467 30.755 30.300 -0.020 0.000 1.063 30 R HN 0.413 nan 8.270 nan 0.000 0.511 31 L N 4.204 125.424 121.223 -0.004 0.000 2.540 31 L HA -0.010 4.298 4.340 -0.053 0.000 0.276 31 L C -0.056 176.830 176.870 0.027 0.000 1.212 31 L CA 1.099 55.906 54.840 -0.055 0.000 0.893 31 L CB -0.092 41.922 42.059 -0.075 0.000 1.138 31 L HN 0.661 nan 8.230 nan 0.000 0.491 32 H N 3.115 122.146 119.070 -0.065 0.000 2.966 32 H HA 0.392 4.923 4.556 -0.040 0.000 0.330 32 H C -1.459 173.881 175.328 0.020 0.000 1.292 32 H CA -1.337 54.700 56.048 -0.019 0.000 1.127 32 H CB 0.858 30.604 29.762 -0.026 0.000 1.863 32 H HN 0.518 nan 8.280 nan 0.000 0.543 33 L N 1.092 122.429 121.223 0.190 0.000 2.371 33 L HA 0.643 4.951 4.340 -0.053 0.000 0.272 33 L C -0.150 176.844 176.870 0.207 0.000 1.124 33 L CA 0.367 55.292 54.840 0.142 0.000 0.816 33 L CB 0.422 42.582 42.059 0.167 0.000 1.129 33 L HN 0.957 nan 8.230 nan 0.000 0.448 34 A N 3.664 126.535 122.820 0.084 0.000 2.568 34 A HA 0.845 5.133 4.320 -0.053 0.000 0.291 34 A C -1.432 176.222 177.584 0.116 0.000 1.159 34 A CA -0.403 51.618 52.037 -0.027 0.000 0.679 34 A CB 1.104 19.949 19.000 -0.258 0.000 1.285 34 A HN 0.714 nan 8.150 nan 0.000 0.428 35 F N -1.319 118.617 119.950 -0.024 0.000 2.629 35 F HA 0.884 5.376 4.527 -0.059 0.000 0.316 35 F C -0.343 175.495 175.800 0.063 0.000 1.081 35 F CA -0.657 57.415 58.000 0.121 0.000 0.954 35 F CB 1.624 40.732 39.000 0.180 0.000 1.337 35 F HN 0.722 nan 8.300 nan 0.000 0.474 36 S N 1.128 117.026 115.700 0.329 0.000 2.538 36 S HA 0.725 5.163 4.470 -0.053 0.000 0.288 36 S C -1.469 173.421 174.600 0.483 0.000 1.108 36 S CA -0.331 57.982 58.200 0.188 0.000 0.971 36 S CB 1.621 64.890 63.200 0.114 0.000 1.041 36 S HN 0.980 nan 8.310 nan 0.000 0.483 37 S N 2.734 118.664 115.700 0.382 0.000 2.542 37 S HA 0.775 5.213 4.470 -0.053 0.000 0.293 37 S C -2.080 172.651 174.600 0.217 0.000 1.089 37 S CA -0.554 57.895 58.200 0.415 0.000 0.961 37 S CB 0.580 64.003 63.200 0.372 0.000 1.062 37 S HN 0.687 nan 8.310 nan 0.000 0.483 38 W N 4.175 125.495 121.300 0.034 0.000 2.411 38 W HA 0.591 5.219 4.660 -0.054 0.000 0.317 38 W C -0.943 175.491 176.519 -0.142 0.000 1.030 38 W CA -0.553 56.731 57.345 -0.101 0.000 1.239 38 W CB 0.716 30.125 29.460 -0.085 0.000 1.304 38 W HN 0.347 nan 8.180 nan 0.000 0.437 39 L N 3.890 125.065 121.223 -0.079 0.000 2.317 39 L HA 0.641 4.949 4.340 -0.053 0.000 0.281 39 L C -0.714 176.107 176.870 -0.080 0.000 1.024 39 L CA -0.882 53.975 54.840 0.028 0.000 0.810 39 L CB 0.942 43.029 42.059 0.047 0.000 1.240 39 L HN 0.148 nan 8.230 nan 0.000 0.427 40 F N 0.937 121.043 119.950 0.260 0.000 2.546 40 F HA 0.418 4.912 4.527 -0.054 0.000 0.320 40 F C 0.405 176.431 175.800 0.377 0.000 1.076 40 F CA -0.975 57.246 58.000 0.368 0.000 0.928 40 F CB 1.452 40.661 39.000 0.348 0.000 1.189 40 F HN 0.508 nan 8.300 nan 0.000 0.465 41 N N 0.947 119.932 118.700 0.475 0.000 2.495 41 N HA 0.412 5.120 4.740 -0.053 0.000 0.294 41 N C 0.672 176.262 175.510 0.133 0.000 1.276 41 N CA -0.208 52.929 53.050 0.144 0.000 0.973 41 N CB -0.003 38.266 38.487 -0.364 0.000 1.143 41 N HN 0.601 nan 8.380 nan 0.000 0.589 42 A N -0.903 121.935 122.820 0.031 0.000 2.125 42 A HA -0.094 4.194 4.320 -0.053 0.000 0.219 42 A C 1.342 178.943 177.584 0.027 0.000 1.156 42 A CA 1.218 53.276 52.037 0.036 0.000 0.671 42 A CB -0.529 18.471 19.000 0.001 0.000 0.794 42 A HN 0.617 nan 8.150 nan 0.000 0.459 43 K N -1.373 119.033 120.400 0.010 0.000 2.404 43 K HA 0.298 4.586 4.320 -0.053 0.000 0.194 43 K C 1.107 177.754 176.600 0.077 0.000 1.023 43 K CA 0.717 57.015 56.287 0.017 0.000 1.094 43 K CB 0.041 32.526 32.500 -0.024 0.000 0.841 43 K HN 0.648 nan 8.250 nan 0.000 0.523 44 G N 0.687 109.580 108.800 0.155 0.000 2.157 44 G HA2 -0.303 3.625 3.960 -0.053 0.000 0.248 44 G HA3 -0.303 3.625 3.960 -0.053 0.000 0.248 44 G C -0.277 174.855 174.900 0.386 0.000 0.979 44 G CA -0.147 45.102 45.100 0.248 0.000 0.650 44 G HN 0.356 nan 8.290 nan 0.000 0.529 45 Q N -0.499 119.496 119.800 0.326 0.000 2.340 45 Q HA 0.591 4.899 4.340 -0.053 0.000 0.249 45 Q C 0.185 176.471 176.000 0.476 0.000 0.957 45 Q CA -0.629 55.398 55.803 0.373 0.000 0.882 45 Q CB 1.709 30.643 28.738 0.327 0.000 1.235 45 Q HN 0.381 nan 8.270 nan 0.000 0.439 46 L N 2.832 124.205 121.223 0.249 0.000 2.305 46 L HA 0.252 4.560 4.340 -0.053 0.000 0.281 46 L C -1.122 175.679 176.870 -0.114 0.000 1.085 46 L CA -0.395 54.336 54.840 -0.181 0.000 0.813 46 L CB 0.705 42.618 42.059 -0.244 0.000 1.157 46 L HN 0.507 nan 8.230 nan 0.000 0.436 47 L N 6.624 127.609 121.223 -0.397 0.000 2.278 47 L HA 0.434 4.742 4.340 -0.053 0.000 0.287 47 L C -0.723 175.883 176.870 -0.440 0.000 1.072 47 L CA 0.267 54.663 54.840 -0.741 0.000 0.819 47 L CB 0.789 42.224 42.059 -1.039 0.000 1.176 47 L HN 0.447 nan 8.230 nan 0.000 0.435 48 V N 4.271 124.019 119.914 -0.277 0.000 2.472 48 V HA 0.664 4.752 4.120 -0.053 0.000 0.290 48 V C 0.362 176.507 176.094 0.086 0.000 1.037 48 V CA -0.306 61.927 62.300 -0.112 0.000 0.908 48 V CB 1.777 33.577 31.823 -0.039 0.000 0.985 48 V HN 0.911 nan 8.190 nan 0.000 0.454 49 T N 2.148 116.742 114.554 0.066 0.000 2.924 49 T HA 0.683 5.001 4.350 -0.053 0.000 0.291 49 T C -0.565 174.044 174.700 -0.152 0.000 1.045 49 T CA -0.931 61.180 62.100 0.018 0.000 1.015 49 T CB 2.044 70.855 68.868 -0.094 0.000 1.103 49 T HN 0.579 nan 8.240 nan 0.000 0.496 50 R N 0.786 120.973 120.500 -0.521 0.000 2.343 50 R HA 0.425 4.733 4.340 -0.053 0.000 0.320 50 R C -0.225 175.834 176.300 -0.401 0.000 0.956 50 R CA -0.762 54.830 56.100 -0.848 0.000 0.836 50 R CB 0.924 30.277 30.300 -1.577 0.000 1.151 50 R HN 0.643 nan 8.270 nan 0.000 0.450 51 R N 2.100 122.447 120.500 -0.256 0.000 2.537 51 R HA 0.125 4.433 4.340 -0.053 0.000 0.280 51 R C 0.176 176.414 176.300 -0.102 0.000 1.058 51 R CA 0.070 56.108 56.100 -0.102 0.000 1.057 51 R CB 0.768 31.077 30.300 0.015 0.000 0.973 51 R HN 0.624 nan 8.270 nan 0.000 0.438 52 A N 3.113 125.898 122.820 -0.058 0.000 2.492 52 A HA -0.012 4.276 4.320 -0.053 0.000 0.236 52 A C 1.194 178.762 177.584 -0.028 0.000 1.078 52 A CA -0.132 51.877 52.037 -0.047 0.000 0.773 52 A CB 0.133 19.122 19.000 -0.019 0.000 1.023 52 A HN 0.848 nan 8.150 nan 0.000 0.504 53 L N 1.411 122.617 121.223 -0.028 0.000 2.551 53 L HA -0.091 4.217 4.340 -0.053 0.000 0.228 53 L C 2.211 179.086 176.870 0.008 0.000 1.153 53 L CA 1.244 56.076 54.840 -0.014 0.000 0.851 53 L CB -0.321 41.727 42.059 -0.017 0.000 0.959 53 L HN 0.868 nan 8.230 nan 0.000 0.451 54 S N -2.467 113.242 115.700 0.016 0.000 2.548 54 S HA 0.094 4.532 4.470 -0.053 0.000 0.215 54 S C 0.853 175.490 174.600 0.062 0.000 0.976 54 S CA -0.348 57.874 58.200 0.035 0.000 0.908 54 S CB -0.048 63.169 63.200 0.029 0.000 0.781 54 S HN 0.079 nan 8.310 nan 0.000 0.519 55 K N 2.304 122.739 120.400 0.058 0.000 2.436 55 K HA 0.171 4.459 4.320 -0.053 0.000 0.275 55 K C 0.928 177.572 176.600 0.073 0.000 0.999 55 K CA -0.021 56.312 56.287 0.077 0.000 0.980 55 K CB 0.742 33.293 32.500 0.085 0.000 0.919 55 K HN 0.250 nan 8.250 nan 0.000 0.484 56 K N 0.905 121.343 120.400 0.064 0.000 2.103 56 K HA -0.035 4.253 4.320 -0.053 0.000 0.204 56 K C 0.242 176.833 176.600 -0.015 0.000 1.052 56 K CA 0.928 57.220 56.287 0.009 0.000 0.945 56 K CB 0.267 32.704 32.500 -0.105 0.000 0.722 56 K HN 0.627 nan 8.250 nan 0.000 0.443 57 A N 0.070 122.914 122.820 0.041 0.000 2.330 57 A HA 0.323 4.611 4.320 -0.053 0.000 0.327 57 A C -0.870 176.917 177.584 0.338 0.000 1.155 57 A CA -0.583 51.527 52.037 0.122 0.000 0.803 57 A CB 0.202 19.378 19.000 0.293 0.000 1.208 57 A HN 0.457 nan 8.150 nan 0.000 0.477 58 W N 0.812 122.191 121.300 0.132 0.000 6.840 58 W HA -0.124 4.502 4.660 -0.058 0.000 0.413 58 W C -2.201 174.358 176.519 0.066 0.000 1.605 58 W CA 0.457 57.879 57.345 0.127 0.000 1.122 58 W CB -2.006 27.600 29.460 0.243 0.000 2.811 58 W HN 0.520 nan 8.180 nan 0.000 1.578 59 P HA 0.208 nan 4.420 nan 0.000 0.271 59 P C 0.991 178.314 177.300 0.037 0.000 1.218 59 P CA 1.623 64.767 63.100 0.072 0.000 0.780 59 P CB 0.768 32.485 31.700 0.029 0.000 0.901 60 G N 0.853 109.636 108.800 -0.028 0.000 2.168 60 G HA2 -0.195 3.733 3.960 -0.053 0.000 0.257 60 G HA3 -0.195 3.733 3.960 -0.053 0.000 0.257 60 G C -0.062 174.753 174.900 -0.143 0.000 0.997 60 G CA -0.054 44.984 45.100 -0.103 0.000 0.708 60 G HN 0.531 nan 8.290 nan 0.000 0.520 61 V N 0.090 119.950 119.914 -0.090 0.000 2.427 61 V HA 0.589 4.677 4.120 -0.053 0.000 0.286 61 V C 0.563 176.543 176.094 -0.189 0.000 1.034 61 V CA -0.917 61.346 62.300 -0.061 0.000 0.893 61 V CB 1.033 32.918 31.823 0.102 0.000 0.982 61 V HN 0.313 nan 8.190 nan 0.000 0.452 62 W N 3.224 124.464 121.300 -0.100 0.000 2.190 62 W HA 0.521 5.151 4.660 -0.052 0.000 0.330 62 W C 0.752 177.210 176.519 -0.102 0.000 1.299 62 W CA 0.618 57.910 57.345 -0.087 0.000 1.215 62 W CB 0.906 30.307 29.460 -0.098 0.000 1.147 62 W HN 0.637 nan 8.180 nan 0.000 0.563 63 T N 1.402 116.026 114.554 0.116 0.000 2.661 63 T HA 0.252 4.570 4.350 -0.053 0.000 0.305 63 T C -0.550 173.989 174.700 -0.269 0.000 1.441 63 T CA -0.946 61.055 62.100 -0.165 0.000 0.999 63 T CB 0.292 69.032 68.868 -0.212 0.000 1.650 63 T HN 0.470 nan 8.240 nan 0.000 0.489 64 N N 0.463 118.859 118.700 -0.508 0.000 2.327 64 N HA 0.310 5.018 4.740 -0.053 0.000 0.257 64 N C 1.282 176.494 175.510 -0.496 0.000 1.281 64 N CA 0.111 52.645 53.050 -0.860 0.000 0.942 64 N CB 0.283 37.712 38.487 -1.763 0.000 1.199 64 N HN 0.376 nan 8.380 nan 0.000 0.532 65 S N -1.191 114.214 115.700 -0.492 0.000 2.353 65 S HA -0.101 4.337 4.470 -0.053 0.000 0.222 65 S C 0.695 175.200 174.600 -0.158 0.000 1.035 65 S CA 1.102 59.134 58.200 -0.281 0.000 1.025 65 S CB -0.316 62.743 63.200 -0.234 0.000 0.902 65 S HN 0.564 nan 8.310 nan 0.000 0.440 66 V N 0.222 120.077 119.914 -0.099 0.000 2.852 66 V HA 0.519 4.607 4.120 -0.053 0.000 0.300 66 V C -1.695 174.371 176.094 -0.046 0.000 1.205 66 V CA -0.967 61.323 62.300 -0.018 0.000 0.940 66 V CB 1.254 33.125 31.823 0.081 0.000 1.047 66 V HN 0.424 nan 8.190 nan 0.000 0.429 67 C N 4.479 123.647 119.300 -0.220 0.000 2.779 67 C HA 1.100 5.528 4.460 -0.053 0.000 0.314 67 C C 0.713 175.201 174.990 -0.836 0.000 1.231 67 C CA 0.213 58.848 59.018 -0.638 0.000 1.652 67 C CB 1.117 28.514 27.740 -0.572 0.000 2.198 67 C HN 1.499 nan 8.230 nan 0.000 0.483 68 G N -0.227 107.663 108.800 -1.516 0.000 2.490 68 G HA2 0.580 4.508 3.960 -0.053 0.000 0.308 68 G HA3 0.580 4.508 3.960 -0.053 0.000 0.308 68 G C -2.262 172.160 174.900 -0.796 0.000 1.286 68 G CA -0.466 44.113 45.100 -0.868 0.000 0.825 68 G HN 0.738 nan 8.290 nan 0.000 0.479 69 H N 0.641 119.726 119.070 0.024 0.000 2.970 69 H HA 0.479 5.009 4.556 -0.043 0.000 0.315 69 H C -2.511 172.927 175.328 0.183 0.000 0.992 69 H CA -1.194 54.928 56.048 0.123 0.000 1.363 69 H CB 1.966 31.778 29.762 0.084 0.000 1.532 69 H HN 0.224 nan 8.280 nan 0.000 0.514 70 P HA -0.045 nan 4.420 nan 0.000 0.266 70 P C -0.161 177.222 177.300 0.139 0.000 1.195 70 P CA -0.078 63.140 63.100 0.196 0.000 0.768 70 P CB 0.838 32.643 31.700 0.175 0.000 0.838 71 Q N 1.467 121.304 119.800 0.061 0.000 2.199 71 Q HA 0.322 4.630 4.340 -0.053 0.000 0.232 71 Q C 0.202 176.345 176.000 0.239 0.000 0.969 71 Q CA -0.943 54.902 55.803 0.071 0.000 0.925 71 Q CB 0.433 29.100 28.738 -0.118 0.000 1.198 71 Q HN 0.405 nan 8.270 nan 0.000 0.494 72 L N 0.770 122.256 121.223 0.439 0.000 2.601 72 L HA -0.004 4.304 4.340 -0.053 0.000 0.277 72 L C 1.302 178.238 176.870 0.111 0.000 1.219 72 L CA 1.149 56.100 54.840 0.185 0.000 0.915 72 L CB -0.388 41.720 42.059 0.080 0.000 1.160 72 L HN 1.022 nan 8.230 nan 0.000 0.494 73 G N 2.069 110.914 108.800 0.074 0.000 2.155 73 G HA2 -0.305 3.623 3.960 -0.053 0.000 0.257 73 G HA3 -0.305 3.623 3.960 -0.053 0.000 0.257 73 G C 0.197 175.120 174.900 0.038 0.000 0.983 73 G CA 0.342 45.471 45.100 0.048 0.000 0.676 73 G HN 0.683 nan 8.290 nan 0.000 0.528 74 E N 1.073 121.299 120.200 0.044 0.000 2.249 74 E HA 0.544 4.862 4.350 -0.053 0.000 0.280 74 E C 1.013 177.612 176.600 -0.002 0.000 1.016 74 E CA 0.015 56.422 56.400 0.013 0.000 0.830 74 E CB 0.641 30.345 29.700 0.008 0.000 1.081 74 E HN 0.465 nan 8.360 nan 0.000 0.395 75 S N 2.982 118.664 115.700 -0.031 0.000 2.579 75 S HA 0.044 4.482 4.470 -0.053 0.000 0.275 75 S C 0.770 175.296 174.600 -0.124 0.000 1.345 75 S CA -0.099 58.071 58.200 -0.050 0.000 1.031 75 S CB 0.924 64.090 63.200 -0.057 0.000 0.892 75 S HN 0.714 nan 8.310 nan 0.000 0.529 76 N N 1.439 120.061 118.700 -0.129 0.000 2.104 76 N HA -0.168 4.540 4.740 -0.053 0.000 0.190 76 N C 1.429 176.559 175.510 -0.633 0.000 1.024 76 N CA 1.695 54.564 53.050 -0.303 0.000 0.853 76 N CB -0.233 38.172 38.487 -0.137 0.000 1.008 76 N HN 0.706 nan 8.380 nan 0.000 0.424 77 E N 0.870 120.771 120.200 -0.498 0.000 2.110 77 E HA -0.145 4.173 4.350 -0.053 0.000 0.193 77 E C 1.249 177.627 176.600 -0.371 0.000 0.988 77 E CA 0.959 57.071 56.400 -0.481 0.000 0.804 77 E CB -0.080 29.471 29.700 -0.247 0.000 0.745 77 E HN 0.325 nan 8.360 nan 0.000 0.458 78 D N -0.222 120.020 120.400 -0.264 0.000 2.183 78 D HA -0.044 4.564 4.640 -0.053 0.000 0.203 78 D C 1.775 177.928 176.300 -0.244 0.000 0.969 78 D CA 1.165 55.049 54.000 -0.194 0.000 0.842 78 D CB -0.062 40.669 40.800 -0.115 0.000 0.957 78 D HN 0.197 nan 8.370 nan 0.000 0.484 79 A N 0.721 123.330 122.820 -0.352 0.000 1.898 79 A HA -0.103 4.185 4.320 -0.053 0.000 0.216 79 A C 2.530 179.712 177.584 -0.669 0.000 1.181 79 A CA 0.875 52.678 52.037 -0.390 0.000 0.620 79 A CB -0.649 18.148 19.000 -0.339 0.000 0.819 79 A HN 0.109 nan 8.150 nan 0.000 0.442 80 V N 0.219 119.500 119.914 -1.055 0.000 2.255 80 V HA -0.295 3.793 4.120 -0.053 0.000 0.247 80 V C 2.428 178.357 176.094 -0.275 0.000 1.051 80 V CA 2.183 63.978 62.300 -0.841 0.000 1.018 80 V CB -0.697 30.721 31.823 -0.675 0.000 0.641 80 V HN 0.580 nan 8.190 nan 0.000 0.445 81 I N -0.268 120.162 120.570 -0.234 0.000 2.208 81 I HA -0.306 3.832 4.170 -0.053 0.000 0.245 81 I C 2.744 178.836 176.117 -0.041 0.000 1.097 81 I CA 2.094 63.335 61.300 -0.098 0.000 1.363 81 I CB -0.396 37.550 38.000 -0.090 0.000 1.051 81 I HN 0.261 nan 8.210 nan 0.000 0.413 82 R N 0.717 121.182 120.500 -0.058 0.000 2.073 82 R HA -0.151 4.157 4.340 -0.053 0.000 0.234 82 R C 2.362 178.713 176.300 0.084 0.000 1.134 82 R CA 1.329 57.433 56.100 0.007 0.000 0.952 82 R CB -0.063 30.228 30.300 -0.016 0.000 0.850 82 R HN 0.124 nan 8.270 nan 0.000 0.433 83 R N 0.104 120.677 120.500 0.122 0.000 2.189 83 R HA -0.016 4.292 4.340 -0.053 0.000 0.218 83 R C 2.199 178.609 176.300 0.183 0.000 1.074 83 R CA 0.766 56.999 56.100 0.222 0.000 0.991 83 R CB -0.993 29.524 30.300 0.362 0.000 0.883 83 R HN 0.371 nan 8.270 nan 0.000 0.457 84 C N 0.015 119.386 119.300 0.118 0.000 2.440 84 C HA -0.017 4.411 4.460 -0.053 0.000 0.278 84 C C 2.701 177.730 174.990 0.065 0.000 1.295 84 C CA 0.514 59.579 59.018 0.079 0.000 1.738 84 C CB -0.622 27.151 27.740 0.055 0.000 1.987 84 C HN 0.453 nan 8.230 nan 0.000 0.492 85 R N -0.945 119.601 120.500 0.077 0.000 2.066 85 R HA -0.119 4.189 4.340 -0.053 0.000 0.232 85 R C 2.200 178.551 176.300 0.084 0.000 1.131 85 R CA 1.641 57.782 56.100 0.067 0.000 0.955 85 R CB -0.505 29.836 30.300 0.068 0.000 0.851 85 R HN 0.655 nan 8.270 nan 0.000 0.432 86 Y N 1.676 121.984 120.300 0.014 0.000 2.200 86 Y HA -0.158 4.367 4.550 -0.042 0.000 0.290 86 Y C 1.715 177.618 175.900 0.005 0.000 1.137 86 Y CA 1.641 59.749 58.100 0.013 0.000 1.163 86 Y CB 0.196 38.670 38.460 0.022 0.000 0.988 86 Y HN 0.057 nan 8.280 nan 0.000 0.518 87 E N -0.645 119.596 120.200 0.069 0.000 2.140 87 E HA 0.019 4.337 4.350 -0.053 0.000 0.191 87 E C 1.411 177.954 176.600 -0.094 0.000 0.973 87 E CA 1.033 57.413 56.400 -0.032 0.000 0.829 87 E CB 0.146 29.882 29.700 0.061 0.000 0.781 87 E HN 0.436 nan 8.360 nan 0.000 0.466 88 L N -0.573 120.612 121.223 -0.064 0.000 2.966 88 L HA 0.317 4.625 4.340 -0.053 0.000 0.262 88 L C 0.986 177.817 176.870 -0.065 0.000 1.165 88 L CA -0.050 54.734 54.840 -0.093 0.000 0.978 88 L CB 0.832 42.833 42.059 -0.098 0.000 1.337 88 L HN 0.167 nan 8.230 nan 0.000 0.563 89 G N 1.686 110.459 108.800 -0.045 0.000 2.321 89 G HA2 -0.275 3.653 3.960 -0.053 0.000 0.287 89 G HA3 -0.275 3.653 3.960 -0.053 0.000 0.287 89 G C -0.069 174.833 174.900 0.003 0.000 1.018 89 G CA 0.796 45.883 45.100 -0.022 0.000 0.855 89 G HN 0.218 nan 8.290 nan 0.000 0.507 90 V N -0.527 119.396 119.914 0.015 0.000 2.628 90 V HA 0.670 4.758 4.120 -0.053 0.000 0.306 90 V C -0.272 175.849 176.094 0.045 0.000 1.045 90 V CA -1.131 61.192 62.300 0.037 0.000 0.905 90 V CB 1.851 33.706 31.823 0.054 0.000 0.997 90 V HN 0.267 nan 8.190 nan 0.000 0.436 91 E N 5.577 125.806 120.200 0.049 0.000 2.301 91 E HA 0.527 4.845 4.350 -0.053 0.000 0.275 91 E C -0.453 176.186 176.600 0.065 0.000 1.030 91 E CA -0.061 56.367 56.400 0.047 0.000 0.852 91 E CB 1.873 31.596 29.700 0.039 0.000 1.060 91 E HN 0.742 nan 8.360 nan 0.000 0.401 92 I N -2.436 118.171 120.570 0.062 0.000 3.074 92 I HA 0.514 4.652 4.170 -0.053 0.000 0.310 92 I C 0.192 176.357 176.117 0.079 0.000 1.153 92 I CA -1.079 60.274 61.300 0.087 0.000 0.993 92 I CB 2.057 40.111 38.000 0.090 0.000 1.237 92 I HN 0.311 nan 8.210 nan 0.000 0.443 93 T N -0.127 114.493 114.554 0.110 0.000 2.828 93 T HA 0.440 4.758 4.350 -0.053 0.000 0.290 93 T C -2.560 172.195 174.700 0.092 0.000 1.019 93 T CA -1.459 60.701 62.100 0.099 0.000 1.031 93 T CB 0.170 69.114 68.868 0.127 0.000 1.001 93 T HN 0.492 nan 8.240 nan 0.000 0.531 94 P HA 0.210 nan 4.420 nan 0.000 0.262 94 P C -2.356 175.003 177.300 0.099 0.000 1.199 94 P CA -0.770 62.364 63.100 0.057 0.000 0.763 94 P CB -0.644 31.085 31.700 0.048 0.000 0.790 95 P HA 0.036 nan 4.420 nan 0.000 0.265 95 P C -0.424 177.021 177.300 0.242 0.000 1.193 95 P CA 0.492 63.669 63.100 0.128 0.000 0.765 95 P CB 0.578 32.231 31.700 -0.078 0.000 0.823 96 E N 0.592 121.004 120.200 0.353 0.000 2.195 96 E HA 0.329 4.647 4.350 -0.053 0.000 0.271 96 E C -0.367 176.439 176.600 0.343 0.000 0.923 96 E CA -0.926 55.677 56.400 0.338 0.000 0.790 96 E CB 1.411 31.310 29.700 0.332 0.000 1.155 96 E HN 0.218 nan 8.360 nan 0.000 0.402 97 S N 1.880 117.706 115.700 0.209 0.000 2.488 97 S HA 0.104 4.542 4.470 -0.053 0.000 0.278 97 S C 0.567 175.140 174.600 -0.045 0.000 1.259 97 S CA -0.204 57.978 58.200 -0.031 0.000 1.061 97 S CB -0.014 63.179 63.200 -0.012 0.000 0.910 97 S HN 0.564 nan 8.310 nan 0.000 0.491 98 I N 3.200 123.692 120.570 -0.131 0.000 4.471 98 I HA 0.528 4.666 4.170 -0.053 0.000 0.326 98 I C -0.487 175.609 176.117 -0.035 0.000 1.300 98 I CA -0.118 61.136 61.300 -0.077 0.000 1.237 98 I CB 0.618 38.550 38.000 -0.113 0.000 1.195 98 I HN 0.576 nan 8.210 nan 0.000 0.427 99 Y N 3.351 123.527 120.300 -0.207 0.000 2.477 99 Y HA 0.482 5.002 4.550 -0.051 0.000 0.332 99 Y C -2.590 173.249 175.900 -0.102 0.000 1.151 99 Y CA -3.113 54.911 58.100 -0.128 0.000 1.349 99 Y CB 0.671 39.055 38.460 -0.126 0.000 1.108 99 Y HN -0.053 nan 8.280 nan 0.000 0.567 100 P HA -0.071 nan 4.420 nan 0.000 0.221 100 P C 0.418 177.745 177.300 0.046 0.000 1.150 100 P CA 1.501 64.605 63.100 0.005 0.000 0.800 100 P CB 0.447 32.161 31.700 0.024 0.000 0.787 101 D N -1.853 118.628 120.400 0.135 0.000 2.368 101 D HA 0.015 4.623 4.640 -0.053 0.000 0.218 101 D C 0.222 176.498 176.300 -0.039 0.000 1.112 101 D CA -0.909 53.138 54.000 0.079 0.000 0.834 101 D CB -1.109 39.778 40.800 0.143 0.000 0.953 101 D HN 0.045 nan 8.370 nan 0.000 0.505 102 F N 2.306 121.934 119.950 -0.536 0.000 2.578 102 F HA 0.321 4.816 4.527 -0.054 0.000 0.376 102 F C 0.467 176.127 175.800 -0.234 0.000 1.085 102 F CA -0.076 57.494 58.000 -0.717 0.000 1.260 102 F CB 0.498 38.815 39.000 -1.139 0.000 1.095 102 F HN -0.228 nan 8.300 nan 0.000 0.573 103 R N 6.111 126.119 120.500 -0.819 0.000 2.584 103 R HA 0.356 4.664 4.340 -0.053 0.000 0.276 103 R C -1.914 174.011 176.300 -0.626 0.000 1.046 103 R CA -0.697 55.053 56.100 -0.583 0.000 0.906 103 R CB 1.759 31.891 30.300 -0.281 0.000 1.215 103 R HN 0.856 nan 8.270 nan 0.000 0.449 104 Y N -0.360 119.564 120.300 -0.627 0.000 2.656 104 Y HA 0.649 5.167 4.550 -0.052 0.000 0.334 104 Y C -1.594 174.205 175.900 -0.168 0.000 1.179 104 Y CA -1.185 56.685 58.100 -0.384 0.000 1.050 104 Y CB 1.602 39.841 38.460 -0.368 0.000 1.308 104 Y HN 0.572 nan 8.280 nan 0.000 0.456 105 R N 2.425 122.850 120.500 -0.125 0.000 2.574 105 R HA 0.917 5.225 4.340 -0.053 0.000 0.288 105 R C -1.902 174.504 176.300 0.177 0.000 1.004 105 R CA -0.565 55.456 56.100 -0.131 0.000 0.895 105 R CB 1.954 32.213 30.300 -0.067 0.000 1.191 105 R HN 1.226 nan 8.270 nan 0.000 0.444 106 A N 1.969 124.971 122.820 0.302 0.000 2.609 106 A HA 0.655 4.943 4.320 -0.053 0.000 0.291 106 A C -1.368 176.582 177.584 0.609 0.000 1.096 106 A CA -0.698 51.650 52.037 0.517 0.000 0.684 106 A CB 2.237 21.634 19.000 0.661 0.000 1.282 106 A HN 0.572 nan 8.150 nan 0.000 0.412 107 T N 1.964 116.802 114.554 0.473 0.000 2.812 107 T HA 0.532 4.850 4.350 -0.053 0.000 0.282 107 T C -0.628 174.044 174.700 -0.047 0.000 0.990 107 T CA -0.423 61.770 62.100 0.155 0.000 0.960 107 T CB 1.200 70.116 68.868 0.080 0.000 0.948 107 T HN 0.832 nan 8.240 nan 0.000 0.438 108 D N 2.776 122.758 120.400 -0.697 0.000 2.411 108 D HA 0.242 4.850 4.640 -0.053 0.000 0.251 108 D C -1.797 174.259 176.300 -0.406 0.000 1.201 108 D CA -2.163 51.213 54.000 -1.039 0.000 0.996 108 D CB 0.329 39.962 40.800 -1.945 0.000 1.101 108 D HN 0.098 nan 8.370 nan 0.000 0.504 109 P HA -0.107 nan 4.420 nan 0.000 0.220 109 P C 1.065 178.287 177.300 -0.129 0.000 1.144 109 P CA 1.834 64.857 63.100 -0.130 0.000 0.800 109 P CB 0.051 31.703 31.700 -0.080 0.000 0.772 110 S N -2.261 113.334 115.700 -0.175 0.000 2.556 110 S HA 0.325 4.763 4.470 -0.053 0.000 0.216 110 S C 1.489 176.020 174.600 -0.115 0.000 0.970 110 S CA 0.416 58.544 58.200 -0.121 0.000 0.912 110 S CB -0.788 62.347 63.200 -0.109 0.000 0.790 110 S HN 0.258 nan 8.310 nan 0.000 0.504 111 G N 0.972 109.686 108.800 -0.143 0.000 2.159 111 G HA2 -0.161 3.767 3.960 -0.053 0.000 0.227 111 G HA3 -0.161 3.767 3.960 -0.053 0.000 0.227 111 G C -0.116 174.708 174.900 -0.126 0.000 0.986 111 G CA -0.041 44.994 45.100 -0.109 0.000 0.651 111 G HN 0.466 nan 8.290 nan 0.000 0.523 112 I N 1.455 121.906 120.570 -0.199 0.000 2.441 112 I HA 0.407 4.545 4.170 -0.053 0.000 0.287 112 I C 0.892 176.911 176.117 -0.163 0.000 1.049 112 I CA -0.742 60.461 61.300 -0.162 0.000 1.381 112 I CB 1.206 39.108 38.000 -0.163 0.000 1.409 112 I HN -0.100 nan 8.210 nan 0.000 0.523 113 V N 6.498 126.414 119.914 0.003 0.000 2.532 113 V HA 0.350 4.438 4.120 -0.053 0.000 0.295 113 V C 0.294 176.560 176.094 0.287 0.000 1.041 113 V CA -0.768 61.609 62.300 0.128 0.000 0.926 113 V CB 2.025 33.900 31.823 0.085 0.000 0.992 113 V HN 0.611 nan 8.190 nan 0.000 0.457 114 E N 3.134 123.602 120.200 0.447 0.000 2.191 114 E HA 0.439 4.757 4.350 -0.053 0.000 0.274 114 E C -1.004 175.530 176.600 -0.110 0.000 0.948 114 E CA -0.513 56.057 56.400 0.282 0.000 0.802 114 E CB 2.013 31.878 29.700 0.276 0.000 1.137 114 E HN 0.596 nan 8.360 nan 0.000 0.397 115 N N 2.454 121.000 118.700 -0.256 0.000 2.621 115 N HA 0.163 4.871 4.740 -0.053 0.000 0.271 115 N C -1.637 173.526 175.510 -0.577 0.000 1.181 115 N CA -0.059 52.758 53.050 -0.390 0.000 0.805 115 N CB 0.765 39.154 38.487 -0.164 0.000 1.351 115 N HN 0.362 nan 8.380 nan 0.000 0.539 116 E N 0.772 120.553 120.200 -0.698 0.000 2.356 116 E HA 0.383 4.701 4.350 -0.053 0.000 0.275 116 E C -0.947 175.418 176.600 -0.392 0.000 0.904 116 E CA -0.963 55.076 56.400 -0.601 0.000 0.757 116 E CB 2.607 31.975 29.700 -0.552 0.000 1.232 116 E HN 0.102 nan 8.360 nan 0.000 0.442 117 V N 1.791 121.552 119.914 -0.255 0.000 2.408 117 V HA 0.141 4.229 4.120 -0.053 0.000 0.267 117 V C -0.383 175.667 176.094 -0.074 0.000 1.047 117 V CA -0.308 61.903 62.300 -0.148 0.000 0.937 117 V CB 0.799 32.576 31.823 -0.076 0.000 0.999 117 V HN 0.777 nan 8.190 nan 0.000 0.472 118 C N 9.049 128.326 119.300 -0.039 0.000 3.328 118 C HA 0.445 4.873 4.460 -0.053 0.000 0.230 118 C C -2.411 172.687 174.990 0.179 0.000 1.232 118 C CA -1.907 57.168 59.018 0.096 0.000 1.431 118 C CB 0.414 28.264 27.740 0.184 0.000 1.818 118 C HN 0.722 nan 8.230 nan 0.000 0.484 119 P HA 0.151 nan 4.420 nan 0.000 0.266 119 P C -0.514 176.806 177.300 0.032 0.000 1.195 119 P CA 0.598 63.730 63.100 0.052 0.000 0.768 119 P CB 0.918 32.684 31.700 0.110 0.000 0.838 120 V N 4.087 123.870 119.914 -0.218 0.000 2.513 120 V HA 0.469 4.557 4.120 -0.053 0.000 0.299 120 V C 0.074 175.903 176.094 -0.443 0.000 1.035 120 V CA -0.236 62.012 62.300 -0.087 0.000 0.889 120 V CB 0.711 32.551 31.823 0.027 0.000 0.988 120 V HN 0.385 nan 8.190 nan 0.000 0.440 121 F N 1.579 121.651 119.950 0.204 0.000 2.611 121 F HA 0.898 5.393 4.527 -0.054 0.000 0.324 121 F C 0.305 176.180 175.800 0.126 0.000 1.061 121 F CA -0.734 57.353 58.000 0.144 0.000 0.954 121 F CB 2.101 41.176 39.000 0.124 0.000 1.301 121 F HN 0.600 nan 8.300 nan 0.000 0.482 122 A N 0.677 123.628 122.820 0.219 0.000 2.435 122 A HA 0.995 5.283 4.320 -0.053 0.000 0.304 122 A C -1.437 176.163 177.584 0.027 0.000 1.064 122 A CA -0.302 51.691 52.037 -0.074 0.000 0.727 122 A CB 1.558 20.108 19.000 -0.750 0.000 1.284 122 A HN 1.283 nan 8.150 nan 0.000 0.415 123 A N 0.983 123.844 122.820 0.068 0.000 2.588 123 A HA 0.872 5.160 4.320 -0.053 0.000 0.290 123 A C -0.763 177.090 177.584 0.449 0.000 1.136 123 A CA -0.680 51.553 52.037 0.327 0.000 0.681 123 A CB 1.135 20.270 19.000 0.225 0.000 1.282 123 A HN 0.814 nan 8.150 nan 0.000 0.421 124 R N 0.211 120.970 120.500 0.432 0.000 2.589 124 R HA 0.586 4.894 4.340 -0.053 0.000 0.293 124 R C -0.234 176.219 176.300 0.254 0.000 0.963 124 R CA -0.083 56.246 56.100 0.382 0.000 0.905 124 R CB 1.733 32.220 30.300 0.312 0.000 1.144 124 R HN 0.919 nan 8.270 nan 0.000 0.459 125 T N -1.026 113.679 114.554 0.251 0.000 2.919 125 T HA 0.086 4.404 4.350 -0.053 0.000 0.302 125 T C 1.044 175.819 174.700 0.126 0.000 1.031 125 T CA -0.362 61.852 62.100 0.189 0.000 1.127 125 T CB 1.312 70.329 68.868 0.248 0.000 0.952 125 T HN 0.740 nan 8.240 nan 0.000 0.540 126 T N -1.803 112.806 114.554 0.092 0.000 3.091 126 T HA 0.399 4.717 4.350 -0.053 0.000 0.277 126 T C 0.502 175.229 174.700 0.045 0.000 0.996 126 T CA -0.016 62.120 62.100 0.061 0.000 0.897 126 T CB -0.259 68.642 68.868 0.054 0.000 1.109 126 T HN 0.959 nan 8.240 nan 0.000 0.534 127 S N 0.306 116.037 115.700 0.053 0.000 2.651 127 S HA 0.835 5.273 4.470 -0.053 0.000 0.279 127 S C -0.341 174.290 174.600 0.051 0.000 1.148 127 S CA -0.775 57.449 58.200 0.041 0.000 0.837 127 S CB 1.218 64.440 63.200 0.037 0.000 1.138 127 S HN 0.620 nan 8.310 nan 0.000 0.478 128 A N 1.119 123.964 122.820 0.042 0.000 2.462 128 A HA 0.542 4.830 4.320 -0.053 0.000 0.243 128 A C 0.325 177.952 177.584 0.072 0.000 1.076 128 A CA -0.537 51.534 52.037 0.057 0.000 0.773 128 A CB -0.556 18.471 19.000 0.045 0.000 1.010 128 A HN 0.805 nan 8.150 nan 0.000 0.493 129 L N 0.957 122.241 121.223 0.102 0.000 2.467 129 L HA 0.262 4.570 4.340 -0.053 0.000 0.270 129 L C 0.779 177.654 176.870 0.008 0.000 1.205 129 L CA 0.208 55.063 54.840 0.026 0.000 0.828 129 L CB 0.231 42.241 42.059 -0.082 0.000 1.101 129 L HN 0.839 nan 8.230 nan 0.000 0.479 130 Q N 2.919 122.705 119.800 -0.024 0.000 2.533 130 Q HA 0.325 4.633 4.340 -0.053 0.000 0.251 130 Q C -1.125 174.843 176.000 -0.053 0.000 0.966 130 Q CA -0.653 55.139 55.803 -0.018 0.000 0.714 130 Q CB 1.109 29.842 28.738 -0.009 0.000 1.284 130 Q HN 0.429 nan 8.270 nan 0.000 0.478 131 I N 2.865 123.407 120.570 -0.047 0.000 2.588 131 I HA 0.070 4.208 4.170 -0.053 0.000 0.283 131 I C 0.438 176.510 176.117 -0.074 0.000 1.119 131 I CA 0.033 61.292 61.300 -0.068 0.000 1.419 131 I CB 0.406 38.405 38.000 -0.002 0.000 1.394 131 I HN 0.608 nan 8.210 nan 0.000 0.562 132 N N 5.558 124.190 118.700 -0.115 0.000 2.500 132 N HA 0.050 4.758 4.740 -0.053 0.000 0.236 132 N C 0.414 175.865 175.510 -0.098 0.000 1.022 132 N CA -0.449 52.511 53.050 -0.150 0.000 0.935 132 N CB 0.606 38.919 38.487 -0.290 0.000 1.147 132 N HN 0.432 nan 8.380 nan 0.000 0.512 133 D N 1.618 121.979 120.400 -0.064 0.000 2.352 133 D HA -0.062 4.546 4.640 -0.053 0.000 0.232 133 D C 0.056 176.335 176.300 -0.036 0.000 1.055 133 D CA 0.384 54.361 54.000 -0.038 0.000 0.891 133 D CB 0.176 40.964 40.800 -0.020 0.000 0.897 133 D HN 0.374 nan 8.370 nan 0.000 0.529 134 D N 0.298 120.671 120.400 -0.045 0.000 2.347 134 D HA -0.043 4.565 4.640 -0.053 0.000 0.213 134 D C 1.343 177.648 176.300 0.008 0.000 0.985 134 D CA 0.536 54.528 54.000 -0.013 0.000 0.879 134 D CB 0.454 41.254 40.800 -0.001 0.000 0.919 134 D HN 0.340 nan 8.370 nan 0.000 0.526 135 E N -0.262 119.931 120.200 -0.012 0.000 2.367 135 E HA 0.128 4.446 4.350 -0.053 0.000 0.204 135 E C 0.208 176.796 176.600 -0.020 0.000 0.840 135 E CA 0.282 56.689 56.400 0.011 0.000 1.051 135 E CB 1.781 31.497 29.700 0.027 0.000 1.051 135 E HN -0.039 nan 8.360 nan 0.000 0.509 136 V N 3.290 123.178 119.914 -0.043 0.000 2.525 136 V HA 0.198 4.286 4.120 -0.053 0.000 0.299 136 V C 0.712 176.775 176.094 -0.051 0.000 1.034 136 V CA -0.264 62.000 62.300 -0.061 0.000 0.863 136 V CB 1.626 33.413 31.823 -0.060 0.000 0.999 136 V HN 0.200 nan 8.190 nan 0.000 0.423 137 M N 0.744 120.288 119.600 -0.093 0.000 2.414 137 M HA 0.534 4.982 4.480 -0.053 0.000 0.251 137 M C -0.054 176.194 176.300 -0.088 0.000 1.116 137 M CA 0.812 56.060 55.300 -0.086 0.000 1.056 137 M CB 0.663 33.193 32.600 -0.116 0.000 1.388 137 M HN 0.553 nan 8.290 nan 0.000 0.487 138 D N 0.018 120.350 120.400 -0.114 0.000 2.742 138 D HA 0.381 4.989 4.640 -0.053 0.000 0.262 138 D C -1.962 174.350 176.300 0.020 0.000 1.240 138 D CA -0.280 53.672 54.000 -0.080 0.000 0.752 138 D CB 1.507 42.219 40.800 -0.147 0.000 1.290 138 D HN 0.298 nan 8.370 nan 0.000 0.420 139 Y N -0.464 119.874 120.300 0.065 0.000 2.656 139 Y HA 0.722 5.241 4.550 -0.053 0.000 0.334 139 Y C -1.755 174.238 175.900 0.155 0.000 1.179 139 Y CA -0.923 57.237 58.100 0.100 0.000 1.050 139 Y CB 1.251 39.643 38.460 -0.114 0.000 1.308 139 Y HN 0.241 nan 8.280 nan 0.000 0.456 140 Q N 1.100 120.996 119.800 0.160 0.000 2.268 140 Q HA 0.408 4.716 4.340 -0.053 0.000 0.266 140 Q C -2.493 173.480 176.000 -0.045 0.000 1.006 140 Q CA -0.603 55.203 55.803 0.003 0.000 0.824 140 Q CB 1.446 30.139 28.738 -0.074 0.000 1.306 140 Q HN 0.739 nan 8.270 nan 0.000 0.424 141 W N 4.608 125.986 121.300 0.130 0.000 2.335 141 W HA 0.548 5.177 4.660 -0.052 0.000 0.306 141 W C -0.088 176.451 176.519 0.034 0.000 1.216 141 W CA -0.188 57.212 57.345 0.092 0.000 1.237 141 W CB 0.717 30.243 29.460 0.111 0.000 1.243 141 W HN 0.757 nan 8.180 nan 0.000 0.493 142 C N 0.240 119.682 119.300 0.236 0.000 3.323 142 C HA 0.484 4.912 4.460 -0.053 0.000 0.324 142 C C -0.608 174.457 174.990 0.125 0.000 1.428 142 C CA -1.260 57.834 59.018 0.126 0.000 1.368 142 C CB 1.168 28.922 27.740 0.024 0.000 1.731 142 C HN 0.453 nan 8.230 nan 0.000 0.455 143 D N 1.151 121.599 120.400 0.080 0.000 2.383 143 D HA 0.255 4.863 4.640 -0.053 0.000 0.252 143 D C 0.958 177.291 176.300 0.054 0.000 1.166 143 D CA -0.214 53.832 54.000 0.077 0.000 0.879 143 D CB 1.074 41.894 40.800 0.034 0.000 1.164 143 D HN 0.616 nan 8.370 nan 0.000 0.462 144 L N 3.961 125.257 121.223 0.121 0.000 2.081 144 L HA -0.251 4.057 4.340 -0.053 0.000 0.212 144 L C 1.957 178.806 176.870 -0.036 0.000 1.080 144 L CA 2.169 57.072 54.840 0.106 0.000 0.754 144 L CB -0.644 41.559 42.059 0.240 0.000 0.893 144 L HN 0.485 nan 8.230 nan 0.000 0.433 145 A N -0.795 121.971 122.820 -0.090 0.000 1.908 145 A HA -0.245 4.043 4.320 -0.053 0.000 0.218 145 A C 2.003 179.303 177.584 -0.474 0.000 1.181 145 A CA 2.051 53.922 52.037 -0.276 0.000 0.627 145 A CB -0.830 18.031 19.000 -0.233 0.000 0.818 145 A HN 0.599 nan 8.150 nan 0.000 0.445 146 D N -0.387 119.864 120.400 -0.248 0.000 2.149 146 D HA -0.064 4.544 4.640 -0.053 0.000 0.201 146 D C 2.065 178.282 176.300 -0.138 0.000 0.972 146 D CA 1.302 55.204 54.000 -0.164 0.000 0.835 146 D CB -0.401 40.376 40.800 -0.039 0.000 0.966 146 D HN 0.245 nan 8.370 nan 0.000 0.476 147 V N 1.427 121.253 119.914 -0.147 0.000 2.407 147 V HA -0.201 3.887 4.120 -0.053 0.000 0.248 147 V C 2.641 178.586 176.094 -0.248 0.000 1.055 147 V CA 1.049 63.226 62.300 -0.205 0.000 1.049 147 V CB -0.431 31.290 31.823 -0.170 0.000 0.662 147 V HN 0.187 nan 8.190 nan 0.000 0.455 148 L N -0.887 120.222 121.223 -0.189 0.000 2.046 148 L HA -0.193 4.115 4.340 -0.053 0.000 0.208 148 L C 2.488 179.318 176.870 -0.067 0.000 1.077 148 L CA 1.822 56.571 54.840 -0.153 0.000 0.747 148 L CB -0.800 41.173 42.059 -0.144 0.000 0.896 148 L HN 0.443 nan 8.230 nan 0.000 0.432 149 H N -0.881 118.137 119.070 -0.087 0.000 2.319 149 H HA -0.136 4.388 4.556 -0.053 0.000 0.299 149 H C 2.290 177.574 175.328 -0.073 0.000 1.092 149 H CA 0.733 56.743 56.048 -0.065 0.000 1.302 149 H CB -0.107 29.629 29.762 -0.043 0.000 1.373 149 H HN 0.396 nan 8.280 nan 0.000 0.497 150 G N 0.562 109.384 108.800 0.037 0.000 2.402 150 G HA2 -0.196 3.733 3.960 -0.053 0.000 0.216 150 G HA3 -0.196 3.733 3.960 -0.053 0.000 0.216 150 G C 1.669 176.568 174.900 -0.001 0.000 1.162 150 G CA 0.687 45.807 45.100 0.034 0.000 0.777 150 G HN 0.278 nan 8.290 nan 0.000 0.539 151 I N 0.934 121.357 120.570 -0.245 0.000 2.286 151 I HA -0.123 4.015 4.170 -0.053 0.000 0.248 151 I C 2.021 178.088 176.117 -0.083 0.000 1.115 151 I CA 1.078 62.226 61.300 -0.254 0.000 1.392 151 I CB -0.067 37.717 38.000 -0.359 0.000 1.065 151 I HN 0.035 nan 8.210 nan 0.000 0.418 152 D N 0.579 120.949 120.400 -0.049 0.000 2.224 152 D HA -0.055 4.553 4.640 -0.053 0.000 0.205 152 D C 2.043 178.344 176.300 0.001 0.000 0.965 152 D CA 1.212 55.206 54.000 -0.009 0.000 0.852 152 D CB 0.103 40.913 40.800 0.016 0.000 0.947 152 D HN 0.363 nan 8.370 nan 0.000 0.494 153 A N -0.079 122.736 122.820 -0.009 0.000 1.901 153 A HA 0.067 4.355 4.320 -0.053 0.000 0.210 153 A C 1.319 178.882 177.584 -0.034 0.000 1.208 153 A CA 1.037 53.072 52.037 -0.003 0.000 0.644 153 A CB 0.022 19.020 19.000 -0.003 0.000 0.863 153 A HN 0.224 nan 8.150 nan 0.000 0.454 154 T N -2.679 111.762 114.554 -0.187 0.000 3.401 154 T HA 0.421 4.739 4.350 -0.053 0.000 0.341 154 T C -2.100 172.166 174.700 -0.723 0.000 1.674 154 T CA -1.371 60.318 62.100 -0.686 0.000 1.600 154 T CB 1.246 69.493 68.868 -1.036 0.000 0.974 154 T HN 0.125 nan 8.240 nan 0.000 0.672 155 P HA -0.099 nan 4.420 nan 0.000 0.218 155 P C 1.792 179.051 177.300 -0.068 0.000 1.148 155 P CA 0.989 64.052 63.100 -0.061 0.000 0.822 155 P CB -0.242 31.482 31.700 0.040 0.000 0.784 156 W N 0.100 121.447 121.300 0.079 0.000 2.538 156 W HA 0.157 4.784 4.660 -0.054 0.000 0.254 156 W C 1.216 177.714 176.519 -0.034 0.000 1.249 156 W CA 0.565 57.932 57.345 0.037 0.000 1.253 156 W CB -1.717 27.761 29.460 0.030 0.000 1.130 156 W HN -0.055 nan 8.180 nan 0.000 0.618 157 A N -0.242 122.273 122.820 -0.507 0.000 2.251 157 A HA 0.326 4.614 4.320 -0.053 0.000 0.209 157 A C -0.156 176.921 177.584 -0.845 0.000 1.187 157 A CA 0.165 51.819 52.037 -0.638 0.000 0.823 157 A CB -0.599 17.738 19.000 -1.105 0.000 0.846 157 A HN 0.132 nan 8.150 nan 0.000 0.486 158 F N -0.883 118.985 119.950 -0.136 0.000 2.611 158 F HA 0.454 4.949 4.527 -0.054 0.000 0.324 158 F C 0.934 176.562 175.800 -0.286 0.000 1.061 158 F CA -0.805 57.090 58.000 -0.175 0.000 0.954 158 F CB 1.209 40.069 39.000 -0.233 0.000 1.301 158 F HN 0.011 nan 8.300 nan 0.000 0.482 159 S N 1.896 117.379 115.700 -0.363 0.000 2.563 159 S HA 0.099 4.537 4.470 -0.053 0.000 0.284 159 S C -1.817 172.320 174.600 -0.773 0.000 1.331 159 S CA -0.787 56.854 58.200 -0.932 0.000 1.047 159 S CB 0.692 62.636 63.200 -2.095 0.000 0.859 159 S HN 0.498 nan 8.310 nan 0.000 0.514 160 P HA -0.076 nan 4.420 nan 0.000 0.218 160 P C 1.330 178.487 177.300 -0.239 0.000 1.149 160 P CA 1.366 64.317 63.100 -0.248 0.000 0.817 160 P CB -0.247 31.437 31.700 -0.027 0.000 0.785 161 W N -0.293 120.762 121.300 -0.408 0.000 2.418 161 W HA 0.094 4.727 4.660 -0.046 0.000 0.292 161 W C 2.363 178.695 176.519 -0.312 0.000 1.213 161 W CA 0.496 57.568 57.345 -0.456 0.000 1.283 161 W CB -1.639 27.341 29.460 -0.800 0.000 1.119 161 W HN -0.217 nan 8.180 nan 0.000 0.542 162 M N 1.255 120.419 119.600 -0.726 0.000 2.108 162 M HA -0.200 4.248 4.480 -0.053 0.000 0.261 162 M C 1.675 177.896 176.300 -0.132 0.000 1.066 162 M CA 2.260 57.346 55.300 -0.356 0.000 1.107 162 M CB -0.371 31.900 32.600 -0.549 0.000 1.356 162 M HN 0.037 nan 8.290 nan 0.000 0.406 163 V N 0.970 120.779 119.914 -0.176 0.000 2.295 163 V HA -0.312 3.776 4.120 -0.053 0.000 0.246 163 V C 2.426 178.505 176.094 -0.025 0.000 1.049 163 V CA 2.137 64.391 62.300 -0.077 0.000 1.024 163 V CB -0.781 31.020 31.823 -0.037 0.000 0.648 163 V HN 0.561 nan 8.190 nan 0.000 0.447 164 M N -0.645 118.952 119.600 -0.004 0.000 2.117 164 M HA -0.242 4.206 4.480 -0.053 0.000 0.262 164 M C 2.395 178.690 176.300 -0.008 0.000 1.065 164 M CA 1.896 57.243 55.300 0.079 0.000 1.114 164 M CB -0.490 32.278 32.600 0.279 0.000 1.361 164 M HN 0.349 nan 8.290 nan 0.000 0.408 165 Q N 0.040 119.722 119.800 -0.196 0.000 2.079 165 Q HA -0.095 4.213 4.340 -0.053 0.000 0.200 165 Q C 2.169 178.110 176.000 -0.098 0.000 0.974 165 Q CA 1.646 57.351 55.803 -0.163 0.000 0.840 165 Q CB -0.252 28.409 28.738 -0.128 0.000 0.898 165 Q HN 0.584 nan 8.270 nan 0.000 0.430 166 A N 0.629 123.419 122.820 -0.050 0.000 2.119 166 A HA -0.091 4.197 4.320 -0.053 0.000 0.217 166 A C 1.991 179.501 177.584 -0.124 0.000 1.153 166 A CA 1.474 53.428 52.037 -0.138 0.000 0.692 166 A CB -0.366 18.620 19.000 -0.024 0.000 0.799 166 A HN 0.459 nan 8.150 nan 0.000 0.458 167 T N -2.507 112.004 114.554 -0.071 0.000 3.105 167 T HA 0.099 4.417 4.350 -0.053 0.000 0.253 167 T C 0.418 175.078 174.700 -0.067 0.000 1.047 167 T CA -0.193 61.874 62.100 -0.056 0.000 0.944 167 T CB -0.491 68.369 68.868 -0.013 0.000 1.016 167 T HN 0.371 nan 8.240 nan 0.000 0.544 168 N N 1.783 120.413 118.700 -0.116 0.000 2.430 168 N HA 0.116 4.824 4.740 -0.053 0.000 0.265 168 N C 1.251 176.613 175.510 -0.247 0.000 1.100 168 N CA -0.394 52.534 53.050 -0.203 0.000 0.961 168 N CB 1.000 39.232 38.487 -0.424 0.000 1.075 168 N HN 0.124 nan 8.380 nan 0.000 0.478 169 R N 3.366 123.756 120.500 -0.184 0.000 2.112 169 R HA -0.220 4.088 4.340 -0.053 0.000 0.242 169 R C 0.769 176.956 176.300 -0.188 0.000 1.137 169 R CA 2.210 58.218 56.100 -0.153 0.000 0.944 169 R CB -0.039 30.196 30.300 -0.109 0.000 0.857 169 R HN 0.670 nan 8.270 nan 0.000 0.435 170 E N 0.104 120.167 120.200 -0.229 0.000 2.072 170 E HA -0.097 4.221 4.350 -0.053 0.000 0.191 170 E C 1.907 178.355 176.600 -0.253 0.000 0.985 170 E CA 1.345 57.615 56.400 -0.215 0.000 0.801 170 E CB -0.366 29.208 29.700 -0.211 0.000 0.750 170 E HN 0.458 nan 8.360 nan 0.000 0.452 171 A N 1.193 123.790 122.820 -0.372 0.000 1.902 171 A HA -0.189 4.099 4.320 -0.053 0.000 0.217 171 A C 2.201 179.592 177.584 -0.321 0.000 1.181 171 A CA 1.750 53.571 52.037 -0.361 0.000 0.623 171 A CB -0.476 18.261 19.000 -0.438 0.000 0.818 171 A HN 0.155 nan 8.150 nan 0.000 0.443 172 R N -0.638 119.691 120.500 -0.285 0.000 2.115 172 R HA -0.102 4.207 4.340 -0.053 0.000 0.230 172 R C 2.224 178.414 176.300 -0.184 0.000 1.111 172 R CA 1.397 57.349 56.100 -0.246 0.000 0.976 172 R CB -0.149 30.037 30.300 -0.189 0.000 0.870 172 R HN 0.305 nan 8.270 nan 0.000 0.445 173 K N 0.976 121.281 120.400 -0.159 0.000 2.026 173 K HA -0.152 4.136 4.320 -0.053 0.000 0.208 173 K C 2.000 178.535 176.600 -0.108 0.000 1.048 173 K CA 1.628 57.844 56.287 -0.118 0.000 0.929 173 K CB -0.026 32.411 32.500 -0.105 0.000 0.713 173 K HN 0.176 nan 8.250 nan 0.000 0.439 174 R N 0.147 120.573 120.500 -0.123 0.000 2.115 174 R HA 0.059 4.367 4.340 -0.053 0.000 0.226 174 R C 2.443 178.710 176.300 -0.055 0.000 1.100 174 R CA 0.700 56.754 56.100 -0.076 0.000 0.980 174 R CB -0.169 30.088 30.300 -0.070 0.000 0.875 174 R HN 0.130 nan 8.270 nan 0.000 0.445 175 L N 0.098 121.229 121.223 -0.154 0.000 2.093 175 L HA -0.056 4.252 4.340 -0.053 0.000 0.208 175 L C 0.633 177.449 176.870 -0.090 0.000 1.085 175 L CA 0.701 55.450 54.840 -0.152 0.000 0.755 175 L CB -0.210 41.677 42.059 -0.286 0.000 0.904 175 L HN -0.018 nan 8.230 nan 0.000 0.435 176 S N 0.281 115.928 115.700 -0.089 0.000 3.024 176 S HA 0.386 4.824 4.470 -0.053 0.000 0.316 176 S C 0.690 175.248 174.600 -0.071 0.000 1.197 176 S CA 0.495 58.655 58.200 -0.066 0.000 1.097 176 S CB 0.374 63.532 63.200 -0.070 0.000 1.471 176 S HN 0.465 nan 8.310 nan 0.000 0.543 177 A N 1.897 124.665 122.820 -0.086 0.000 2.406 177 A HA 0.074 4.362 4.320 -0.053 0.000 0.216 177 A C 0.781 178.242 177.584 -0.205 0.000 2.848 177 A CA -0.397 51.570 52.037 -0.117 0.000 1.539 177 A CB -1.148 17.791 19.000 -0.103 0.000 0.422 177 A HN 0.563 nan 8.150 nan 0.000 0.522 178 F N 2.951 122.648 119.950 -0.423 0.000 2.699 178 F HA 0.093 4.588 4.527 -0.053 0.000 0.298 178 F C 1.847 177.367 175.800 -0.467 0.000 1.154 178 F CA 1.824 59.454 58.000 -0.616 0.000 1.457 178 F CB 0.211 38.361 39.000 -1.416 0.000 1.106 178 F HN 0.438 nan 8.300 nan 0.000 0.585 179 T N 0.000 114.469 114.554 -0.142 0.000 3.816 179 T HA 0.000 4.318 4.350 -0.053 0.000 0.228 179 T CA 0.000 62.100 62.100 0.001 0.000 1.349 179 T CB 0.000 68.904 68.868 0.061 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658