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 3l6f_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 PLLKQWEF 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 0.000 176.511 176.600 -0.149 0.000 1.382 3 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 4 E N 0.922 121.002 120.200 -0.200 0.000 2.162 4 E HA 0.058 4.432 4.350 0.041 0.000 0.193 4 E C 0.030 176.143 176.600 -0.811 0.000 0.953 4 E CA 0.630 56.762 56.400 -0.446 0.000 0.849 4 E CB 0.586 30.072 29.700 -0.356 0.000 0.810 4 E HN 0.387 nan 8.360 nan 0.000 0.470 5 H N -1.328 117.695 119.070 -0.078 0.000 3.017 5 H HA 0.411 4.991 4.556 0.041 0.000 0.346 5 H C -1.112 174.113 175.328 -0.172 0.000 1.286 5 H CA -0.647 55.282 56.048 -0.197 0.000 1.120 5 H CB 1.799 31.452 29.762 -0.182 0.000 1.860 5 H HN -0.192 nan 8.280 nan 0.000 0.542 6 V N 2.565 122.396 119.914 -0.139 0.000 2.733 6 V HA 0.366 4.510 4.120 0.041 0.000 0.306 6 V C -0.179 175.854 176.094 -0.101 0.000 1.084 6 V CA -0.561 61.684 62.300 -0.092 0.000 0.905 6 V CB 2.379 34.146 31.823 -0.094 0.000 1.010 6 V HN 0.507 nan 8.190 nan 0.000 0.424 7 I N 5.343 125.919 120.570 0.010 0.000 2.433 7 I HA 0.567 4.762 4.170 0.041 0.000 0.292 7 I C -0.835 175.265 176.117 -0.028 0.000 1.001 7 I CA -0.481 60.868 61.300 0.082 0.000 1.119 7 I CB 1.872 40.002 38.000 0.217 0.000 1.289 7 I HN 0.433 nan 8.210 nan 0.000 0.438 8 I N 5.713 126.216 120.570 -0.111 0.000 2.498 8 I HA 0.267 4.462 4.170 0.041 0.000 0.290 8 I C -0.406 175.380 176.117 -0.551 0.000 1.032 8 I CA -0.616 60.535 61.300 -0.248 0.000 1.073 8 I CB 2.099 39.996 38.000 -0.171 0.000 1.251 8 I HN 0.563 nan 8.210 nan 0.000 0.426 9 Q N 5.787 125.134 119.800 -0.754 0.000 2.390 9 Q HA 0.667 5.032 4.340 0.041 0.000 0.249 9 Q C -1.180 174.408 176.000 -0.686 0.000 0.996 9 Q CA -0.529 54.543 55.803 -1.219 0.000 0.899 9 Q CB 1.384 29.448 28.738 -1.123 0.000 1.216 9 Q HN 0.797 nan 8.270 nan 0.000 0.465 10 A N 4.763 127.219 122.820 -0.605 0.000 2.342 10 A HA 0.650 4.995 4.320 0.041 0.000 0.323 10 A C -1.086 176.319 177.584 -0.298 0.000 1.125 10 A CA -0.651 51.194 52.037 -0.320 0.000 0.785 10 A CB 1.054 19.965 19.000 -0.149 0.000 1.221 10 A HN 0.858 nan 8.150 nan 0.000 0.463 11 E N 0.737 120.859 120.200 -0.130 0.000 2.393 11 E HA 0.779 5.154 4.350 0.041 0.000 0.273 11 E C -1.370 175.318 176.600 0.146 0.000 0.918 11 E CA -0.694 55.669 56.400 -0.061 0.000 0.773 11 E CB 2.301 31.998 29.700 -0.004 0.000 1.275 11 E HN 0.785 nan 8.360 nan 0.000 0.451 12 F N -0.951 119.065 119.950 0.111 0.000 2.678 12 F HA 0.653 5.201 4.527 0.036 0.000 0.308 12 F C -2.203 173.676 175.800 0.132 0.000 1.118 12 F CA -1.224 56.845 58.000 0.114 0.000 0.959 12 F CB 1.158 40.219 39.000 0.102 0.000 1.305 12 F HN 0.513 nan 8.300 nan 0.000 0.443 13 Y N 2.725 123.274 120.300 0.414 0.000 2.442 13 Y HA 0.760 5.339 4.550 0.047 0.000 0.344 13 Y C -1.977 174.083 175.900 0.267 0.000 0.976 13 Y CA -1.259 57.014 58.100 0.289 0.000 1.040 13 Y CB 2.064 40.611 38.460 0.144 0.000 1.228 13 Y HN 0.960 nan 8.280 nan 0.000 0.451 14 L N 6.167 127.258 121.223 -0.221 0.000 2.385 14 L HA 0.631 4.996 4.340 0.041 0.000 0.273 14 L C -1.772 175.051 176.870 -0.077 0.000 0.990 14 L CA -0.283 54.507 54.840 -0.083 0.000 0.821 14 L CB 1.514 43.490 42.059 -0.137 0.000 1.279 14 L HN 0.664 nan 8.230 nan 0.000 0.412 15 N N 4.290 123.023 118.700 0.055 0.000 2.335 15 N HA 0.595 5.360 4.740 0.041 0.000 0.304 15 N C -2.125 173.396 175.510 0.019 0.000 1.135 15 N CA -1.266 51.832 53.050 0.081 0.000 0.817 15 N CB 1.940 40.510 38.487 0.139 0.000 1.294 15 N HN 0.500 nan 8.380 nan 0.000 0.497 16 P HA 0.124 nan 4.420 nan 0.000 0.249 16 P C -0.476 176.851 177.300 0.046 0.000 1.229 16 P CA 0.416 63.537 63.100 0.035 0.000 0.788 16 P CB 0.376 32.080 31.700 0.007 0.000 1.072 17 D N 0.676 121.097 120.400 0.035 0.000 2.263 17 D HA -0.130 4.535 4.640 0.041 0.000 0.208 17 D C 0.493 176.802 176.300 0.014 0.000 0.971 17 D CA 0.586 54.610 54.000 0.040 0.000 0.867 17 D CB -0.406 40.424 40.800 0.050 0.000 0.929 17 D HN 0.195 nan 8.370 nan 0.000 0.492 18 Q N -0.590 119.204 119.800 -0.009 0.000 2.460 18 Q HA -0.154 4.211 4.340 0.041 0.000 0.311 18 Q C -0.913 174.980 176.000 -0.178 0.000 1.396 18 Q CA 0.170 55.974 55.803 0.003 0.000 0.838 18 Q CB -1.913 26.920 28.738 0.159 0.000 1.140 18 Q HN 0.175 nan 8.270 nan 0.000 0.415 19 S N -0.350 115.113 115.700 -0.396 0.000 2.454 19 S HA 0.795 5.290 4.470 0.041 0.000 0.306 19 S C 0.269 174.602 174.600 -0.445 0.000 1.100 19 S CA -0.145 57.907 58.200 -0.248 0.000 1.087 19 S CB 1.959 65.134 63.200 -0.043 0.000 1.019 19 S HN 0.465 nan 8.310 nan 0.000 0.480 20 G N 1.075 109.713 108.800 -0.271 0.000 2.533 20 G HA2 0.709 4.694 3.960 0.041 0.000 0.304 20 G HA3 0.709 4.694 3.960 0.041 0.000 0.304 20 G C -1.593 173.057 174.900 -0.417 0.000 1.263 20 G CA -0.525 44.415 45.100 -0.266 0.000 0.964 20 G HN 0.582 nan 8.290 nan 0.000 0.479 21 E N -0.499 119.285 120.200 -0.693 0.000 2.366 21 E HA 0.575 4.949 4.350 0.041 0.000 0.278 21 E C -2.232 174.245 176.600 -0.205 0.000 0.923 21 E CA -0.782 55.292 56.400 -0.544 0.000 0.761 21 E CB 2.623 31.716 29.700 -1.012 0.000 1.231 21 E HN 0.300 nan 8.360 nan 0.000 0.443 22 F N 5.061 124.932 119.950 -0.132 0.000 2.585 22 F HA 0.540 5.090 4.527 0.038 0.000 0.319 22 F C -1.480 174.292 175.800 -0.047 0.000 1.165 22 F CA -0.476 57.493 58.000 -0.051 0.000 0.949 22 F CB 1.264 40.293 39.000 0.048 0.000 1.218 22 F HN 0.536 nan 8.300 nan 0.000 0.453 23 M N 4.666 123.963 119.600 -0.506 0.000 2.578 23 M HA 0.671 5.176 4.480 0.041 0.000 0.276 23 M C -2.405 173.524 176.300 -0.618 0.000 1.245 23 M CA -0.613 54.447 55.300 -0.400 0.000 0.871 23 M CB 1.949 34.470 32.600 -0.133 0.000 1.722 23 M HN 0.287 nan 8.290 nan 0.000 0.473 24 F N 1.340 120.784 119.950 -0.843 0.000 2.532 24 F HA 0.789 5.341 4.527 0.041 0.000 0.321 24 F C -0.695 174.916 175.800 -0.314 0.000 1.089 24 F CA -0.062 57.562 58.000 -0.626 0.000 0.926 24 F CB 1.756 40.268 39.000 -0.814 0.000 1.168 24 F HN 0.843 nan 8.300 nan 0.000 0.459 25 D N 1.846 122.241 120.400 -0.009 0.000 2.596 25 D HA 0.321 4.986 4.640 0.041 0.000 0.234 25 D C -1.914 174.498 176.300 0.187 0.000 1.181 25 D CA -0.428 53.630 54.000 0.097 0.000 0.856 25 D CB 1.966 42.800 40.800 0.055 0.000 1.498 25 D HN 0.295 nan 8.370 nan 0.000 0.446 26 F N 1.153 121.140 119.950 0.062 0.000 2.507 26 F HA 0.315 4.866 4.527 0.041 0.000 0.328 26 F C -0.404 175.443 175.800 0.079 0.000 1.136 26 F CA -0.601 57.437 58.000 0.063 0.000 0.930 26 F CB 1.011 40.036 39.000 0.041 0.000 1.166 26 F HN 0.288 nan 8.300 nan 0.000 0.436 27 D N 4.714 124.868 120.400 -0.409 0.000 2.701 27 D HA -0.185 4.479 4.640 0.041 0.000 0.235 27 D C 1.256 177.542 176.300 -0.023 0.000 1.155 27 D CA 1.867 55.709 54.000 -0.263 0.000 0.649 27 D CB -1.138 39.449 40.800 -0.354 0.000 1.050 27 D HN 1.290 nan 8.370 nan 0.000 0.425 28 G N -0.841 107.971 108.800 0.021 0.000 2.205 28 G HA2 -0.291 3.693 3.960 0.041 0.000 0.261 28 G HA3 -0.291 3.693 3.960 0.041 0.000 0.261 28 G C -0.125 174.861 174.900 0.143 0.000 0.980 28 G CA 0.344 45.494 45.100 0.083 0.000 0.632 28 G HN 0.482 nan 8.290 nan 0.000 0.533 29 D N 0.772 121.276 120.400 0.175 0.000 2.168 29 D HA 0.392 5.057 4.640 0.041 0.000 0.246 29 D C 0.206 176.637 176.300 0.220 0.000 1.050 29 D CA -0.347 53.773 54.000 0.199 0.000 0.857 29 D CB 1.449 42.391 40.800 0.236 0.000 1.169 29 D HN 0.451 nan 8.370 nan 0.000 0.453 30 E N 2.467 122.786 120.200 0.198 0.000 2.324 30 E HA 0.049 4.424 4.350 0.041 0.000 0.271 30 E C 0.649 177.426 176.600 0.296 0.000 1.028 30 E CA -0.183 56.336 56.400 0.199 0.000 0.890 30 E CB 0.686 30.497 29.700 0.186 0.000 1.004 30 E HN 0.437 nan 8.360 nan 0.000 0.431 31 I N 4.806 125.529 120.570 0.255 0.000 2.429 31 I HA 0.060 4.254 4.170 0.041 0.000 0.247 31 I C 0.464 176.923 176.117 0.570 0.000 1.099 31 I CA 0.497 62.034 61.300 0.395 0.000 1.422 31 I CB 0.020 38.184 38.000 0.275 0.000 1.112 31 I HN 0.484 nan 8.210 nan 0.000 0.430 32 F N -0.249 119.795 119.950 0.156 0.000 2.807 32 F HA 0.550 5.101 4.527 0.040 0.000 0.316 32 F C -0.968 174.835 175.800 0.005 0.000 1.162 32 F CA -1.334 56.625 58.000 -0.067 0.000 0.910 32 F CB 0.760 39.401 39.000 -0.598 0.000 1.314 32 F HN 0.039 nan 8.300 nan 0.000 0.454 33 H N -1.252 117.896 119.070 0.131 0.000 3.008 33 H HA 0.815 5.395 4.556 0.041 0.000 0.354 33 H C -2.239 173.223 175.328 0.223 0.000 1.252 33 H CA -1.429 54.681 56.048 0.104 0.000 1.117 33 H CB 1.581 31.373 29.762 0.050 0.000 1.857 33 H HN 0.626 nan 8.280 nan 0.000 0.547 34 V N 1.888 122.011 119.914 0.347 0.000 2.370 34 V HA 0.128 4.273 4.120 0.041 0.000 0.279 34 V C -0.139 176.101 176.094 0.243 0.000 1.029 34 V CA -0.575 61.855 62.300 0.216 0.000 0.870 34 V CB 1.106 33.066 31.823 0.228 0.000 0.984 34 V HN 0.896 nan 8.190 nan 0.000 0.451 35 D N 5.659 126.139 120.400 0.134 0.000 2.346 35 D HA 0.057 4.722 4.640 0.041 0.000 0.260 35 D C 1.036 177.403 176.300 0.112 0.000 1.252 35 D CA -0.206 53.889 54.000 0.157 0.000 0.895 35 D CB 1.123 41.979 40.800 0.092 0.000 1.097 35 D HN 0.297 nan 8.370 nan 0.000 0.489 36 M N 3.510 123.180 119.600 0.117 0.000 2.159 36 M HA -0.093 4.412 4.480 0.041 0.000 0.263 36 M C 1.972 178.315 176.300 0.072 0.000 1.063 36 M CA 0.969 56.323 55.300 0.091 0.000 1.110 36 M CB -1.511 31.144 32.600 0.093 0.000 1.374 36 M HN 0.534 nan 8.290 nan 0.000 0.411 37 A N 0.693 123.556 122.820 0.072 0.000 1.841 37 A HA -0.149 4.196 4.320 0.041 0.000 0.214 37 A C 2.146 179.758 177.584 0.047 0.000 1.195 37 A CA 1.550 53.623 52.037 0.059 0.000 0.611 37 A CB -0.546 18.490 19.000 0.060 0.000 0.835 37 A HN 0.502 nan 8.150 nan 0.000 0.443 38 K N -0.730 119.698 120.400 0.047 0.000 2.487 38 K HA 0.084 4.429 4.320 0.041 0.000 0.192 38 K C -0.409 176.206 176.600 0.025 0.000 1.027 38 K CA 0.256 56.564 56.287 0.034 0.000 1.054 38 K CB 0.115 32.635 32.500 0.033 0.000 0.824 38 K HN 0.311 nan 8.250 nan 0.000 0.510 39 K N 1.815 122.233 120.400 0.030 0.000 3.156 39 K HA -0.231 4.114 4.320 0.041 0.000 0.266 39 K C -1.040 175.562 176.600 0.005 0.000 0.966 39 K CA 1.115 57.413 56.287 0.018 0.000 0.719 39 K CB -1.586 30.919 32.500 0.007 0.000 1.333 39 K HN 0.612 nan 8.250 nan 0.000 0.468 40 E N -2.340 117.864 120.200 0.007 0.000 2.356 40 E HA 0.468 4.843 4.350 0.041 0.000 0.275 40 E C -0.934 175.634 176.600 -0.053 0.000 0.904 40 E CA -1.249 55.141 56.400 -0.017 0.000 0.757 40 E CB 1.456 31.149 29.700 -0.011 0.000 1.232 40 E HN -0.037 nan 8.360 nan 0.000 0.442 41 T N 1.406 115.898 114.554 -0.103 0.000 2.870 41 T HA 0.239 4.614 4.350 0.041 0.000 0.300 41 T C -0.239 174.215 174.700 -0.410 0.000 0.989 41 T CA -0.340 61.594 62.100 -0.277 0.000 1.139 41 T CB 0.559 69.152 68.868 -0.458 0.000 0.920 41 T HN 0.300 nan 8.240 nan 0.000 0.537 42 V N 4.454 124.067 119.914 -0.501 0.000 2.334 42 V HA 0.297 4.442 4.120 0.041 0.000 0.281 42 V C -0.556 175.310 176.094 -0.381 0.000 1.016 42 V CA -1.164 60.880 62.300 -0.425 0.000 0.832 42 V CB 0.678 32.164 31.823 -0.561 0.000 0.999 42 V HN 0.862 nan 8.190 nan 0.000 0.439 43 W N 4.019 125.333 121.300 0.024 0.000 2.287 43 W HA 0.474 5.161 4.660 0.044 0.000 0.313 43 W C 1.438 178.008 176.519 0.083 0.000 1.267 43 W CA -0.499 56.924 57.345 0.130 0.000 1.201 43 W CB 0.590 30.098 29.460 0.080 0.000 1.196 43 W HN 0.480 nan 8.180 nan 0.000 0.536 44 R N 1.989 122.717 120.500 0.380 0.000 2.081 44 R HA 0.014 4.378 4.340 0.041 0.000 0.235 44 R C 0.055 176.338 176.300 -0.028 0.000 1.131 44 R CA 1.497 57.715 56.100 0.197 0.000 0.960 44 R CB -0.422 30.044 30.300 0.276 0.000 0.856 44 R HN 0.520 nan 8.270 nan 0.000 0.436 45 L N 0.941 121.988 121.223 -0.294 0.000 2.341 45 L HA 0.261 4.626 4.340 0.041 0.000 0.278 45 L C 1.179 177.765 176.870 -0.473 0.000 1.005 45 L CA -0.597 53.893 54.840 -0.584 0.000 0.818 45 L CB 1.746 43.110 42.059 -1.158 0.000 1.259 45 L HN 0.222 nan 8.230 nan 0.000 0.418 46 E N 2.970 122.986 120.200 -0.307 0.000 2.097 46 E HA -0.250 4.125 4.350 0.041 0.000 0.196 46 E C 1.464 177.828 176.600 -0.392 0.000 1.000 46 E CA 2.047 58.304 56.400 -0.238 0.000 0.804 46 E CB 0.309 29.898 29.700 -0.184 0.000 0.740 46 E HN 0.790 nan 8.360 nan 0.000 0.454 47 E N -0.035 119.849 120.200 -0.527 0.000 2.209 47 E HA -0.203 4.172 4.350 0.041 0.000 0.196 47 E C 1.969 177.997 176.600 -0.953 0.000 0.993 47 E CA 0.856 56.794 56.400 -0.770 0.000 0.819 47 E CB -0.774 28.467 29.700 -0.766 0.000 0.745 47 E HN 0.247 nan 8.360 nan 0.000 0.477 48 F N 2.131 121.684 119.950 -0.663 0.000 2.154 48 F HA -0.011 4.540 4.527 0.041 0.000 0.301 48 F C 2.677 177.734 175.800 -1.239 0.000 1.087 48 F CA 1.189 58.801 58.000 -0.647 0.000 1.274 48 F CB -1.396 37.516 39.000 -0.147 0.000 1.009 48 F HN 0.200 nan 8.300 nan 0.000 0.485 49 G N -0.757 107.228 108.800 -1.358 0.000 2.679 49 G HA2 -0.150 3.835 3.960 0.041 0.000 0.212 49 G HA3 -0.150 3.835 3.960 0.041 0.000 0.212 49 G C 1.740 176.194 174.900 -0.744 0.000 1.137 49 G CA 0.047 44.108 45.100 -1.733 0.000 0.787 49 G HN 0.286 nan 8.290 nan 0.000 0.534 50 R N -0.992 119.148 120.500 -0.600 0.000 2.334 50 R HA 0.320 4.684 4.340 0.041 0.000 0.212 50 R C 1.152 177.452 176.300 0.000 0.000 0.897 50 R CA -0.128 55.790 56.100 -0.304 0.000 1.056 50 R CB 0.161 30.268 30.300 -0.320 0.000 1.046 50 R HN 0.475 nan 8.270 nan 0.000 0.513 51 F N -0.347 119.433 119.950 -0.284 0.000 2.680 51 F HA 0.399 4.950 4.527 0.041 0.000 0.290 51 F C 1.009 176.667 175.800 -0.236 0.000 1.114 51 F CA -0.681 57.193 58.000 -0.210 0.000 1.333 51 F CB 0.730 39.636 39.000 -0.156 0.000 1.091 51 F HN -0.064 nan 8.300 nan 0.000 0.606 52 A N 0.101 122.805 122.820 -0.195 0.000 2.567 52 A HA 0.714 5.059 4.320 0.041 0.000 0.289 52 A C -0.866 176.613 177.584 -0.175 0.000 1.177 52 A CA -0.264 51.675 52.037 -0.164 0.000 0.694 52 A CB 1.360 20.300 19.000 -0.100 0.000 1.292 52 A HN 0.030 nan 8.150 nan 0.000 0.425 53 S N -1.074 114.678 115.700 0.087 0.000 2.651 53 S HA 0.861 5.356 4.470 0.041 0.000 0.279 53 S C -1.322 173.438 174.600 0.266 0.000 1.148 53 S CA -0.529 57.818 58.200 0.245 0.000 0.837 53 S CB 1.666 64.913 63.200 0.080 0.000 1.138 53 S HN 1.886 nan 8.310 nan 0.000 0.478 54 F N 0.752 120.689 119.950 -0.021 0.000 2.651 54 F HA 0.441 4.991 4.527 0.039 0.000 0.329 54 F C -1.201 174.490 175.800 -0.181 0.000 1.186 54 F CA -0.465 57.389 58.000 -0.243 0.000 1.046 54 F CB 1.684 40.220 39.000 -0.774 0.000 1.296 54 F HN 0.647 nan 8.300 nan 0.000 0.497 55 E N 4.977 124.576 120.200 -1.002 0.000 2.070 55 E HA 0.306 4.681 4.350 0.041 0.000 0.282 55 E C 0.862 177.017 176.600 -0.742 0.000 1.104 55 E CA 0.355 56.359 56.400 -0.660 0.000 0.876 55 E CB 1.424 30.850 29.700 -0.456 0.000 1.055 55 E HN 0.793 nan 8.360 nan 0.000 0.401 56 A N 4.403 127.035 122.820 -0.313 0.000 1.948 56 A HA -0.275 4.070 4.320 0.041 0.000 0.220 56 A C 1.902 179.407 177.584 -0.131 0.000 1.177 56 A CA 1.292 53.273 52.037 -0.093 0.000 0.636 56 A CB -0.167 18.815 19.000 -0.030 0.000 0.815 56 A HN 0.475 nan 8.150 nan 0.000 0.449 57 Q N -0.808 118.899 119.800 -0.154 0.000 2.133 57 Q HA -0.216 4.148 4.340 0.041 0.000 0.208 57 Q C 2.219 178.142 176.000 -0.128 0.000 0.991 57 Q CA 1.850 57.583 55.803 -0.117 0.000 0.867 57 Q CB -1.012 27.662 28.738 -0.106 0.000 0.911 57 Q HN 0.705 nan 8.270 nan 0.000 0.417 58 G N 0.350 109.034 108.800 -0.193 0.000 2.450 58 G HA2 -0.166 3.819 3.960 0.041 0.000 0.220 58 G HA3 -0.166 3.819 3.960 0.041 0.000 0.220 58 G C 1.534 176.347 174.900 -0.145 0.000 1.130 58 G CA 1.164 46.178 45.100 -0.142 0.000 0.760 58 G HN 0.469 nan 8.290 nan 0.000 0.557 59 A N 0.677 123.334 122.820 -0.272 0.000 1.898 59 A HA 0.131 4.475 4.320 0.041 0.000 0.216 59 A C 2.344 179.816 177.584 -0.185 0.000 1.181 59 A CA 1.041 52.718 52.037 -0.601 0.000 0.620 59 A CB -0.309 18.206 19.000 -0.808 0.000 0.819 59 A HN 0.272 nan 8.150 nan 0.000 0.442 60 L N -0.503 120.665 121.223 -0.091 0.000 2.046 60 L HA -0.206 4.159 4.340 0.041 0.000 0.208 60 L C 3.050 179.921 176.870 0.001 0.000 1.077 60 L CA 1.981 56.813 54.840 -0.013 0.000 0.747 60 L CB -1.783 40.270 42.059 -0.010 0.000 0.896 60 L HN 0.473 nan 8.230 nan 0.000 0.432 61 A N 0.375 123.185 122.820 -0.016 0.000 1.873 61 A HA -0.268 4.076 4.320 0.041 0.000 0.218 61 A C 2.130 179.733 177.584 0.032 0.000 1.193 61 A CA 2.185 54.224 52.037 0.003 0.000 0.629 61 A CB -0.697 18.303 19.000 -0.001 0.000 0.826 61 A HN 0.415 nan 8.150 nan 0.000 0.447 62 N N -0.021 118.716 118.700 0.063 0.000 2.069 62 N HA -0.122 4.643 4.740 0.041 0.000 0.191 62 N C 1.510 177.093 175.510 0.121 0.000 1.031 62 N CA 1.470 54.597 53.050 0.127 0.000 0.852 62 N CB -0.360 38.282 38.487 0.258 0.000 1.018 62 N HN 0.384 nan 8.380 nan 0.000 0.423 63 I N 0.999 121.646 120.570 0.129 0.000 2.208 63 I HA -0.210 3.985 4.170 0.041 0.000 0.245 63 I C 2.153 178.281 176.117 0.017 0.000 1.097 63 I CA 0.874 62.256 61.300 0.136 0.000 1.363 63 I CB -1.552 36.552 38.000 0.173 0.000 1.051 63 I HN 0.063 nan 8.210 nan 0.000 0.413 64 A N 0.393 123.208 122.820 -0.009 0.000 1.902 64 A HA -0.149 4.196 4.320 0.041 0.000 0.217 64 A C 2.538 180.072 177.584 -0.084 0.000 1.181 64 A CA 1.835 53.829 52.037 -0.073 0.000 0.623 64 A CB -0.926 18.053 19.000 -0.035 0.000 0.818 64 A HN 0.258 nan 8.150 nan 0.000 0.443 65 V N 0.606 120.504 119.914 -0.026 0.000 2.427 65 V HA -0.208 3.937 4.120 0.041 0.000 0.248 65 V C 2.054 178.136 176.094 -0.020 0.000 1.051 65 V CA 2.128 64.419 62.300 -0.015 0.000 1.048 65 V CB -0.747 31.088 31.823 0.020 0.000 0.666 65 V HN 0.506 nan 8.190 nan 0.000 0.456 66 D N -0.018 120.384 120.400 0.003 0.000 2.144 66 D HA -0.180 4.485 4.640 0.041 0.000 0.199 66 D C 2.139 178.416 176.300 -0.038 0.000 0.984 66 D CA 1.285 55.309 54.000 0.041 0.000 0.834 66 D CB -0.119 40.765 40.800 0.141 0.000 0.955 66 D HN 0.423 nan 8.370 nan 0.000 0.465 67 K N 0.791 121.025 120.400 -0.277 0.000 2.057 67 K HA -0.078 4.266 4.320 0.041 0.000 0.207 67 K C 2.007 178.459 176.600 -0.246 0.000 1.049 67 K CA 1.228 57.154 56.287 -0.603 0.000 0.931 67 K CB 0.013 31.893 32.500 -1.033 0.000 0.714 67 K HN 0.001 nan 8.250 nan 0.000 0.440 68 A N 1.317 124.041 122.820 -0.159 0.000 1.930 68 A HA -0.120 4.225 4.320 0.041 0.000 0.217 68 A C 1.690 179.248 177.584 -0.043 0.000 1.175 68 A CA 1.450 53.438 52.037 -0.082 0.000 0.627 68 A CB -0.454 18.510 19.000 -0.060 0.000 0.815 68 A HN 0.365 nan 8.150 nan 0.000 0.443 69 N N -0.243 118.439 118.700 -0.030 0.000 2.331 69 N HA -0.084 4.681 4.740 0.041 0.000 0.180 69 N C 1.511 177.025 175.510 0.006 0.000 1.019 69 N CA 1.115 54.160 53.050 -0.007 0.000 0.881 69 N CB -0.409 38.081 38.487 0.006 0.000 0.972 69 N HN 0.447 nan 8.380 nan 0.000 0.435 70 L N 1.654 122.891 121.223 0.024 0.000 2.027 70 L HA -0.045 4.319 4.340 0.041 0.000 0.206 70 L C 1.782 178.673 176.870 0.035 0.000 1.074 70 L CA 1.754 56.629 54.840 0.059 0.000 0.745 70 L CB -0.682 41.462 42.059 0.142 0.000 0.898 70 L HN 0.066 nan 8.230 nan 0.000 0.433 71 E N -0.416 119.799 120.200 0.025 0.000 2.110 71 E HA -0.206 4.169 4.350 0.041 0.000 0.193 71 E C 2.265 178.862 176.600 -0.005 0.000 0.988 71 E CA 1.561 57.976 56.400 0.024 0.000 0.804 71 E CB -0.174 29.539 29.700 0.023 0.000 0.745 71 E HN 0.578 nan 8.360 nan 0.000 0.458 72 I N 0.148 120.708 120.570 -0.016 0.000 2.179 72 I HA -0.273 3.922 4.170 0.041 0.000 0.242 72 I C 2.350 178.432 176.117 -0.058 0.000 1.088 72 I CA 0.823 62.104 61.300 -0.033 0.000 1.357 72 I CB -0.031 37.954 38.000 -0.024 0.000 1.051 72 I HN 0.184 nan 8.210 nan 0.000 0.409 73 M N 0.108 119.682 119.600 -0.043 0.000 2.229 73 M HA -0.139 4.366 4.480 0.041 0.000 0.264 73 M C 2.227 178.472 176.300 -0.090 0.000 1.063 73 M CA 1.857 57.124 55.300 -0.055 0.000 1.114 73 M CB -0.580 32.005 32.600 -0.025 0.000 1.387 73 M HN 0.097 nan 8.290 nan 0.000 0.420 74 T N -0.024 114.483 114.554 -0.078 0.000 2.652 74 T HA -0.210 4.164 4.350 0.041 0.000 0.267 74 T C 1.807 176.293 174.700 -0.357 0.000 1.039 74 T CA 1.817 63.853 62.100 -0.106 0.000 1.153 74 T CB -0.227 68.645 68.868 0.007 0.000 0.863 74 T HN 0.440 nan 8.240 nan 0.000 0.428 75 K N 0.702 120.853 120.400 -0.413 0.000 2.057 75 K HA -0.034 4.311 4.320 0.041 0.000 0.206 75 K C 2.465 178.772 176.600 -0.487 0.000 1.050 75 K CA 1.105 56.946 56.287 -0.742 0.000 0.935 75 K CB -0.090 32.213 32.500 -0.329 0.000 0.715 75 K HN 0.090 nan 8.250 nan 0.000 0.439 76 R N 0.500 120.846 120.500 -0.257 0.000 2.193 76 R HA -0.053 4.311 4.340 0.041 0.000 0.229 76 R C 1.755 177.964 176.300 -0.151 0.000 1.110 76 R CA 1.607 57.610 56.100 -0.162 0.000 0.988 76 R CB -0.010 30.230 30.300 -0.100 0.000 0.871 76 R HN 0.317 nan 8.270 nan 0.000 0.458 77 S N -0.815 114.777 115.700 -0.180 0.000 2.605 77 S HA 0.094 4.589 4.470 0.041 0.000 0.217 77 S C -0.033 174.492 174.600 -0.125 0.000 0.958 77 S CA -0.005 58.122 58.200 -0.122 0.000 0.919 77 S CB -0.297 62.849 63.200 -0.089 0.000 0.780 77 S HN 0.471 nan 8.310 nan 0.000 0.507 78 N N 0.721 119.291 118.700 -0.217 0.000 2.783 78 N HA -0.201 4.564 4.740 0.041 0.000 0.247 78 N C -1.219 174.303 175.510 0.021 0.000 1.089 78 N CA 0.428 53.417 53.050 -0.102 0.000 0.690 78 N CB -2.223 36.268 38.487 0.007 0.000 0.991 78 N HN 0.543 nan 8.380 nan 0.000 0.552 79 Y N -2.931 117.365 120.300 -0.007 0.000 3.037 79 Y HA -0.264 4.285 4.550 -0.001 0.000 0.204 79 Y C 0.248 176.139 175.900 -0.014 0.000 1.275 79 Y CA 0.838 58.932 58.100 -0.010 0.000 1.066 79 Y CB -2.395 36.057 38.460 -0.013 0.000 1.305 79 Y HN 0.131 nan 8.280 nan 0.000 0.499 80 T N 3.141 117.721 114.554 0.044 0.000 2.749 80 T HA 0.373 4.747 4.350 0.041 0.000 0.295 80 T C -1.215 173.499 174.700 0.023 0.000 0.936 80 T CA -1.062 61.056 62.100 0.031 0.000 1.060 80 T CB 1.158 70.029 68.868 0.005 0.000 0.904 80 T HN 0.215 nan 8.240 nan 0.000 0.500 81 P HA 0.428 nan 4.420 nan 0.000 0.278 81 P C -0.130 177.168 177.300 -0.004 0.000 1.258 81 P CA -0.797 62.302 63.100 -0.002 0.000 0.811 81 P CB 1.147 32.833 31.700 -0.024 0.000 1.063 82 I N 0.212 120.778 120.570 -0.007 0.000 2.720 82 I HA 0.077 4.272 4.170 0.041 0.000 0.287 82 I C -0.061 176.066 176.117 0.017 0.000 1.090 82 I CA -0.013 61.294 61.300 0.011 0.000 1.384 82 I CB 0.779 38.794 38.000 0.023 0.000 1.420 82 I HN 0.287 nan 8.210 nan 0.000 0.575 83 T N 6.476 121.052 114.554 0.036 0.000 2.728 83 T HA 0.228 4.603 4.350 0.041 0.000 0.296 83 T C -0.134 174.621 174.700 0.092 0.000 0.940 83 T CA -0.567 61.561 62.100 0.047 0.000 1.013 83 T CB -0.078 68.814 68.868 0.039 0.000 0.912 83 T HN 0.483 nan 8.240 nan 0.000 0.484 84 N N 2.615 121.390 118.700 0.124 0.000 2.454 84 N HA 0.101 4.865 4.740 0.041 0.000 0.260 84 N C -0.569 175.066 175.510 0.208 0.000 1.218 84 N CA 0.058 53.250 53.050 0.237 0.000 0.904 84 N CB 0.822 39.477 38.487 0.281 0.000 1.065 84 N HN 0.286 nan 8.380 nan 0.000 0.462 85 V N 5.067 125.118 119.914 0.227 0.000 2.378 85 V HA 0.299 4.444 4.120 0.041 0.000 0.288 85 V C -1.926 174.194 176.094 0.043 0.000 1.016 85 V CA -1.630 60.741 62.300 0.117 0.000 0.840 85 V CB 1.857 33.728 31.823 0.080 0.000 0.994 85 V HN 0.568 nan 8.190 nan 0.000 0.431 86 P HA 0.272 nan 4.420 nan 0.000 0.272 86 P C -2.695 174.529 177.300 -0.128 0.000 1.223 86 P CA -1.500 61.536 63.100 -0.106 0.000 0.784 86 P CB 0.646 32.346 31.700 -0.001 0.000 0.923 87 P HA 0.258 nan 4.420 nan 0.000 0.276 87 P C -0.552 176.695 177.300 -0.088 0.000 1.244 87 P CA -0.110 62.908 63.100 -0.136 0.000 0.801 87 P CB 0.978 32.422 31.700 -0.427 0.000 1.006 88 E N 0.364 120.546 120.200 -0.031 0.000 2.156 88 E HA 0.407 4.781 4.350 0.041 0.000 0.279 88 E C -0.833 175.738 176.600 -0.048 0.000 0.965 88 E CA -0.868 55.510 56.400 -0.037 0.000 0.789 88 E CB 1.451 31.139 29.700 -0.019 0.000 1.098 88 E HN 0.162 nan 8.360 nan 0.000 0.397 89 V N 2.901 122.779 119.914 -0.061 0.000 2.540 89 V HA 0.515 4.660 4.120 0.041 0.000 0.302 89 V C -0.074 176.006 176.094 -0.023 0.000 1.035 89 V CA -0.660 61.604 62.300 -0.060 0.000 0.873 89 V CB 1.810 33.568 31.823 -0.108 0.000 0.992 89 V HN 0.852 nan 8.190 nan 0.000 0.428 90 T N 1.094 115.664 114.554 0.027 0.000 2.903 90 T HA 0.814 5.189 4.350 0.041 0.000 0.299 90 T C -1.111 173.715 174.700 0.210 0.000 1.093 90 T CA -0.785 61.341 62.100 0.043 0.000 1.002 90 T CB 1.944 70.745 68.868 -0.111 0.000 1.127 90 T HN 0.316 nan 8.240 nan 0.000 0.488 91 V N 2.765 122.805 119.914 0.209 0.000 2.483 91 V HA 0.659 4.803 4.120 0.041 0.000 0.297 91 V C -0.655 175.595 176.094 0.261 0.000 1.027 91 V CA -0.654 61.822 62.300 0.292 0.000 0.855 91 V CB 1.251 33.234 31.823 0.266 0.000 0.995 91 V HN 0.876 nan 8.190 nan 0.000 0.424 92 L N 3.151 124.560 121.223 0.310 0.000 2.341 92 L HA 0.751 5.116 4.340 0.041 0.000 0.254 92 L C 0.260 177.139 176.870 0.014 0.000 1.040 92 L CA -0.687 54.268 54.840 0.192 0.000 0.837 92 L CB 2.918 45.160 42.059 0.305 0.000 1.425 92 L HN 0.721 nan 8.230 nan 0.000 0.414 93 T N -3.375 111.157 114.554 -0.037 0.000 2.927 93 T HA 0.222 4.596 4.350 0.041 0.000 0.281 93 T C 0.523 175.276 174.700 0.090 0.000 0.998 93 T CA -0.416 61.651 62.100 -0.056 0.000 1.019 93 T CB 1.080 69.937 68.868 -0.019 0.000 1.061 93 T HN 0.801 nan 8.240 nan 0.000 0.518 94 N N -0.079 118.672 118.700 0.086 0.000 2.422 94 N HA 0.093 4.857 4.740 0.041 0.000 0.181 94 N C 0.384 175.944 175.510 0.084 0.000 1.080 94 N CA -0.213 52.900 53.050 0.105 0.000 0.893 94 N CB 0.220 38.755 38.487 0.081 0.000 0.973 94 N HN 0.705 nan 8.380 nan 0.000 0.456 95 S N -0.795 114.949 115.700 0.073 0.000 2.607 95 S HA 0.483 4.978 4.470 0.041 0.000 0.273 95 S C -3.153 171.500 174.600 0.089 0.000 1.148 95 S CA -1.481 56.760 58.200 0.067 0.000 0.833 95 S CB 1.719 64.942 63.200 0.038 0.000 1.130 95 S HN -0.095 nan 8.310 nan 0.000 0.470 96 P HA 0.173 nan 4.420 nan 0.000 0.265 96 P C 0.137 177.515 177.300 0.130 0.000 1.193 96 P CA -0.162 63.003 63.100 0.107 0.000 0.765 96 P CB 0.234 31.982 31.700 0.080 0.000 0.823 97 V N 0.561 120.596 119.914 0.202 0.000 2.498 97 V HA 0.448 4.593 4.120 0.041 0.000 0.279 97 V C 0.039 176.322 176.094 0.316 0.000 1.048 97 V CA -0.297 62.172 62.300 0.282 0.000 0.967 97 V CB 1.002 33.146 31.823 0.535 0.000 0.988 97 V HN 0.343 nan 8.190 nan 0.000 0.473 98 E N 3.614 123.960 120.200 0.242 0.000 2.210 98 E HA 0.469 4.843 4.350 0.041 0.000 0.266 98 E C -0.755 175.924 176.600 0.132 0.000 0.883 98 E CA -1.095 55.433 56.400 0.214 0.000 0.761 98 E CB 2.257 32.015 29.700 0.098 0.000 1.156 98 E HN 0.689 nan 8.360 nan 0.000 0.412 99 L N 3.230 124.493 121.223 0.067 0.000 2.543 99 L HA -0.097 4.268 4.340 0.041 0.000 0.285 99 L C 1.424 178.241 176.870 -0.088 0.000 1.236 99 L CA 1.200 55.946 54.840 -0.158 0.000 0.871 99 L CB -0.323 41.591 42.059 -0.242 0.000 1.121 99 L HN 0.725 nan 8.230 nan 0.000 0.501 100 R N 1.828 122.261 120.500 -0.111 0.000 3.627 100 R HA -0.234 4.130 4.340 0.041 0.000 0.281 100 R C -0.258 175.992 176.300 -0.083 0.000 1.140 100 R CA 1.535 57.583 56.100 -0.087 0.000 0.761 100 R CB -1.896 28.364 30.300 -0.066 0.000 1.181 100 R HN 0.704 nan 8.270 nan 0.000 0.472 101 E N 1.224 121.364 120.200 -0.100 0.000 2.182 101 E HA 0.360 4.734 4.350 0.041 0.000 0.258 101 E C -2.351 174.142 176.600 -0.180 0.000 0.879 101 E CA -2.821 53.520 56.400 -0.099 0.000 0.754 101 E CB 1.545 31.214 29.700 -0.052 0.000 1.162 101 E HN 0.082 nan 8.360 nan 0.000 0.419 102 P HA -0.064 nan 4.420 nan 0.000 0.261 102 P C -0.789 176.340 177.300 -0.284 0.000 1.165 102 P CA 0.507 63.464 63.100 -0.239 0.000 0.759 102 P CB 0.405 32.016 31.700 -0.148 0.000 0.772 103 N N 1.673 120.094 118.700 -0.465 0.000 3.157 103 N HA 0.559 5.324 4.740 0.041 0.000 0.291 103 N C -1.860 173.535 175.510 -0.191 0.000 1.515 103 N CA -0.511 52.322 53.050 -0.362 0.000 0.807 103 N CB 1.898 40.101 38.487 -0.474 0.000 1.672 103 N HN -0.048 nan 8.380 nan 0.000 0.592 104 V N 1.500 121.435 119.914 0.035 0.000 2.686 104 V HA 0.491 4.635 4.120 0.041 0.000 0.306 104 V C -0.272 175.848 176.094 0.043 0.000 1.065 104 V CA -0.715 61.638 62.300 0.088 0.000 0.894 104 V CB 1.922 33.761 31.823 0.026 0.000 1.004 104 V HN 0.465 nan 8.190 nan 0.000 0.424 105 L N 5.205 126.295 121.223 -0.222 0.000 2.292 105 L HA 0.595 4.959 4.340 0.041 0.000 0.284 105 L C -0.688 176.097 176.870 -0.143 0.000 1.065 105 L CA -0.320 54.227 54.840 -0.489 0.000 0.806 105 L CB 1.436 42.819 42.059 -1.128 0.000 1.175 105 L HN 0.511 nan 8.230 nan 0.000 0.431 106 I N 2.818 123.409 120.570 0.035 0.000 2.406 106 I HA 0.231 4.426 4.170 0.041 0.000 0.290 106 I C -0.518 175.671 176.117 0.119 0.000 0.999 106 I CA -0.415 60.894 61.300 0.015 0.000 1.124 106 I CB 1.996 39.869 38.000 -0.211 0.000 1.289 106 I HN 0.528 nan 8.210 nan 0.000 0.441 107 c N 7.639 126.270 118.600 0.052 0.000 2.251 107 c HA 0.527 5.122 4.570 0.041 0.000 0.323 107 c C -0.255 173.727 174.090 -0.182 0.000 1.241 107 c CA -0.634 55.657 56.329 -0.063 0.000 1.601 107 c CB -0.977 41.217 42.510 -0.527 0.000 2.251 107 c HN 0.593 nan 8.230 nan 0.000 0.488 108 F N 6.830 126.705 119.950 -0.125 0.000 2.404 108 F HA 0.519 5.071 4.527 0.041 0.000 0.358 108 F C 0.285 175.934 175.800 -0.251 0.000 1.120 108 F CA -0.608 57.242 58.000 -0.251 0.000 1.144 108 F CB 0.581 39.482 39.000 -0.165 0.000 1.133 108 F HN 0.312 nan 8.300 nan 0.000 0.495 109 I N 3.278 123.766 120.570 -0.136 0.000 2.330 109 I HA 0.314 4.509 4.170 0.041 0.000 0.289 109 I C -0.479 175.705 176.117 0.112 0.000 1.001 109 I CA -0.101 61.147 61.300 -0.086 0.000 1.193 109 I CB 1.083 38.956 38.000 -0.213 0.000 1.345 109 I HN 0.462 nan 8.210 nan 0.000 0.461 110 D N 4.619 125.107 120.400 0.147 0.000 2.523 110 D HA 0.425 5.089 4.640 0.041 0.000 0.236 110 D C -0.673 175.767 176.300 0.233 0.000 1.094 110 D CA -0.754 53.354 54.000 0.179 0.000 0.942 110 D CB 1.517 42.339 40.800 0.036 0.000 1.447 110 D HN 0.348 nan 8.370 nan 0.000 0.479 111 K N 0.857 121.312 120.400 0.090 0.000 3.451 111 K HA -0.196 4.149 4.320 0.041 0.000 0.273 111 K C -0.738 175.915 176.600 0.087 0.000 0.944 111 K CA 0.714 57.011 56.287 0.016 0.000 0.734 111 K CB -1.801 30.700 32.500 0.001 0.000 1.437 111 K HN 0.370 nan 8.250 nan 0.000 0.454 112 F N -2.862 117.071 119.950 -0.029 0.000 2.629 112 F HA 0.838 5.389 4.527 0.040 0.000 0.316 112 F C -0.213 175.640 175.800 0.088 0.000 1.081 112 F CA -0.985 56.959 58.000 -0.093 0.000 0.954 112 F CB 2.439 41.244 39.000 -0.325 0.000 1.337 112 F HN -0.129 nan 8.300 nan 0.000 0.474 113 T N 1.711 116.416 114.554 0.251 0.000 2.977 113 T HA 0.444 4.819 4.350 0.041 0.000 0.345 113 T C -3.208 171.757 174.700 0.441 0.000 1.562 113 T CA -1.195 61.078 62.100 0.287 0.000 1.090 113 T CB 2.005 70.990 68.868 0.195 0.000 1.383 113 T HN 0.640 nan 8.240 nan 0.000 0.484 114 P HA 0.324 nan 4.420 nan 0.000 0.274 114 P C -2.623 174.634 177.300 -0.071 0.000 1.256 114 P CA -1.408 61.748 63.100 0.093 0.000 0.795 114 P CB -0.259 31.497 31.700 0.094 0.000 1.038 115 P HA 0.100 nan 4.420 nan 0.000 0.231 115 P C -0.699 175.899 177.300 -1.170 0.000 1.756 115 P CA 0.280 62.537 63.100 -1.406 0.000 0.990 115 P CB -0.256 29.862 31.700 -2.638 0.000 1.973 116 V N 1.899 121.581 119.914 -0.386 0.000 2.733 116 V HA 0.521 4.665 4.120 0.041 0.000 0.306 116 V C -0.263 175.719 176.094 -0.187 0.000 1.084 116 V CA -0.798 61.326 62.300 -0.293 0.000 0.905 116 V CB 2.866 34.381 31.823 -0.514 0.000 1.010 116 V HN 0.125 nan 8.190 nan 0.000 0.424 117 V N 4.467 124.352 119.914 -0.049 0.000 3.167 117 V HA 0.605 4.750 4.120 0.041 0.000 0.293 117 V C -1.696 174.302 176.094 -0.159 0.000 1.379 117 V CA -0.560 61.648 62.300 -0.153 0.000 1.019 117 V CB 2.947 34.680 31.823 -0.149 0.000 1.115 117 V HN 0.906 nan 8.190 nan 0.000 0.442 118 N N 2.745 121.307 118.700 -0.231 0.000 2.407 118 N HA 0.663 5.427 4.740 0.041 0.000 0.277 118 N C -1.360 173.988 175.510 -0.270 0.000 0.995 118 N CA -0.189 52.741 53.050 -0.201 0.000 0.903 118 N CB 2.161 40.536 38.487 -0.185 0.000 1.218 118 N HN 0.442 nan 8.380 nan 0.000 0.487 119 V N 1.701 121.426 119.914 -0.315 0.000 2.588 119 V HA 0.568 4.713 4.120 0.041 0.000 0.304 119 V C -0.193 175.661 176.094 -0.401 0.000 1.042 119 V CA -0.423 61.559 62.300 -0.530 0.000 0.877 119 V CB 2.052 33.200 31.823 -1.125 0.000 0.996 119 V HN 0.600 nan 8.190 nan 0.000 0.425 120 T N 2.912 117.239 114.554 -0.378 0.000 2.952 120 T HA 0.433 4.807 4.350 0.041 0.000 0.305 120 T C -1.150 173.443 174.700 -0.178 0.000 1.064 120 T CA -0.451 61.532 62.100 -0.194 0.000 1.008 120 T CB 1.217 70.034 68.868 -0.084 0.000 1.078 120 T HN 0.564 nan 8.240 nan 0.000 0.459 121 W N 2.884 124.177 121.300 -0.012 0.000 2.351 121 W HA 0.649 5.334 4.660 0.042 0.000 0.311 121 W C -0.425 176.122 176.519 0.047 0.000 1.168 121 W CA -0.849 56.513 57.345 0.028 0.000 1.200 121 W CB 0.771 30.268 29.460 0.062 0.000 1.221 121 W HN 0.297 nan 8.180 nan 0.000 0.519 122 L N 4.098 125.531 121.223 0.350 0.000 2.341 122 L HA 0.558 4.923 4.340 0.041 0.000 0.278 122 L C -0.007 176.937 176.870 0.124 0.000 1.005 122 L CA -1.156 53.794 54.840 0.184 0.000 0.818 122 L CB 1.836 43.958 42.059 0.105 0.000 1.259 122 L HN 0.350 nan 8.230 nan 0.000 0.418 123 R N 4.013 124.507 120.500 -0.011 0.000 2.337 123 R HA 0.287 4.651 4.340 0.041 0.000 0.319 123 R C -0.459 175.731 176.300 -0.183 0.000 0.954 123 R CA -0.387 55.545 56.100 -0.279 0.000 0.840 123 R CB 0.521 30.653 30.300 -0.280 0.000 1.164 123 R HN 0.738 nan 8.270 nan 0.000 0.472 124 N N 3.349 121.931 118.700 -0.196 0.000 2.740 124 N HA -0.210 4.555 4.740 0.041 0.000 0.248 124 N C 0.593 176.073 175.510 -0.050 0.000 1.062 124 N CA 1.499 54.487 53.050 -0.104 0.000 0.704 124 N CB -1.014 37.415 38.487 -0.097 0.000 0.968 124 N HN 1.105 nan 8.380 nan 0.000 0.547 125 G N -0.812 107.971 108.800 -0.029 0.000 2.267 125 G HA2 -0.377 3.607 3.960 0.041 0.000 0.257 125 G HA3 -0.377 3.607 3.960 0.041 0.000 0.257 125 G C -0.017 174.885 174.900 0.004 0.000 0.998 125 G CA 1.038 46.134 45.100 -0.006 0.000 0.620 125 G HN 0.787 nan 8.290 nan 0.000 0.529 126 K N 1.135 121.535 120.400 0.001 0.000 2.164 126 K HA 0.637 4.981 4.320 0.041 0.000 0.258 126 K C -2.862 173.763 176.600 0.041 0.000 0.951 126 K CA -2.174 54.122 56.287 0.016 0.000 0.844 126 K CB 2.988 35.493 32.500 0.008 0.000 1.099 126 K HN 0.099 nan 8.250 nan 0.000 0.435 127 P HA -0.021 nan 4.420 nan 0.000 0.268 127 P C -0.544 176.817 177.300 0.101 0.000 1.205 127 P CA -0.301 62.851 63.100 0.086 0.000 0.771 127 P CB 0.816 32.556 31.700 0.066 0.000 0.858 128 V N 2.965 122.972 119.914 0.155 0.000 2.540 128 V HA 0.386 4.530 4.120 0.041 0.000 0.302 128 V C 1.213 177.407 176.094 0.165 0.000 1.035 128 V CA -0.193 62.193 62.300 0.143 0.000 0.873 128 V CB 1.510 33.427 31.823 0.157 0.000 0.992 128 V HN 0.726 nan 8.190 nan 0.000 0.428 129 T N -1.515 113.112 114.554 0.121 0.000 3.016 129 T HA 0.086 4.461 4.350 0.041 0.000 0.271 129 T C 0.795 175.551 174.700 0.094 0.000 0.968 129 T CA 0.304 62.479 62.100 0.125 0.000 0.891 129 T CB 0.390 69.317 68.868 0.098 0.000 1.149 129 T HN 0.578 nan 8.240 nan 0.000 0.524 130 T N 1.939 116.537 114.554 0.073 0.000 2.817 130 T HA 0.413 4.788 4.350 0.041 0.000 0.295 130 T C 1.604 176.327 174.700 0.038 0.000 0.958 130 T CA 1.172 63.302 62.100 0.051 0.000 1.157 130 T CB -0.554 68.341 68.868 0.044 0.000 0.898 130 T HN 0.980 nan 8.240 nan 0.000 0.536 131 G N 3.431 112.252 108.800 0.034 0.000 2.180 131 G HA2 -0.256 3.729 3.960 0.041 0.000 0.263 131 G HA3 -0.256 3.729 3.960 0.041 0.000 0.263 131 G C 0.383 175.304 174.900 0.036 0.000 0.989 131 G CA 0.461 45.575 45.100 0.022 0.000 0.692 131 G HN 1.592 nan 8.290 nan 0.000 0.526 132 V N -1.319 118.638 119.914 0.073 0.000 3.003 132 V HA 0.874 5.018 4.120 0.041 0.000 0.305 132 V C 0.464 176.650 176.094 0.153 0.000 1.078 132 V CA 0.317 62.699 62.300 0.137 0.000 1.083 132 V CB 1.522 33.492 31.823 0.246 0.000 1.039 132 V HN 1.642 nan 8.190 nan 0.000 0.481 133 S N 1.468 117.300 115.700 0.220 0.000 2.688 133 S HA 0.855 5.350 4.470 0.041 0.000 0.275 133 S C -0.941 173.755 174.600 0.161 0.000 1.175 133 S CA -0.315 57.986 58.200 0.169 0.000 0.818 133 S CB 2.163 65.440 63.200 0.128 0.000 1.157 133 S HN 1.452 nan 8.310 nan 0.000 0.482 134 E N -0.785 119.438 120.200 0.040 0.000 2.409 134 E HA 0.560 4.934 4.350 0.041 0.000 0.280 134 E C -1.134 175.423 176.600 -0.072 0.000 1.079 134 E CA -1.095 55.178 56.400 -0.211 0.000 0.840 134 E CB 1.038 30.254 29.700 -0.807 0.000 1.309 134 E HN 0.816 nan 8.360 nan 0.000 0.447 135 T N -1.704 112.798 114.554 -0.086 0.000 2.923 135 T HA 0.663 5.038 4.350 0.041 0.000 0.281 135 T C 0.837 175.424 174.700 -0.188 0.000 0.995 135 T CA -0.161 61.928 62.100 -0.017 0.000 0.985 135 T CB 1.203 70.157 68.868 0.144 0.000 1.114 135 T HN 0.758 nan 8.240 nan 0.000 0.548 136 V N -1.550 118.237 119.914 -0.210 0.000 3.610 136 V HA 0.613 4.758 4.120 0.041 0.000 0.285 136 V C -0.054 175.889 176.094 -0.252 0.000 1.012 136 V CA -1.267 60.844 62.300 -0.316 0.000 0.975 136 V CB -0.471 31.126 31.823 -0.378 0.000 1.247 136 V HN 0.751 nan 8.190 nan 0.000 0.424 137 F N 1.393 121.405 119.950 0.103 0.000 2.472 137 F HA 0.552 5.106 4.527 0.045 0.000 0.364 137 F C 0.334 176.294 175.800 0.268 0.000 1.090 137 F CA -0.106 58.006 58.000 0.188 0.000 1.188 137 F CB 0.164 39.212 39.000 0.079 0.000 1.105 137 F HN 0.240 nan 8.300 nan 0.000 0.536 138 L N 6.000 127.450 121.223 0.379 0.000 2.322 138 L HA 0.486 4.850 4.340 0.041 0.000 0.279 138 L C -2.094 174.921 176.870 0.242 0.000 1.036 138 L CA -2.202 52.808 54.840 0.282 0.000 0.807 138 L CB 1.396 43.605 42.059 0.249 0.000 1.226 138 L HN 0.353 nan 8.230 nan 0.000 0.433 139 P HA 0.285 nan 4.420 nan 0.000 0.274 139 P C -1.144 176.086 177.300 -0.117 0.000 1.237 139 P CA -0.441 62.617 63.100 -0.070 0.000 0.793 139 P CB 1.201 32.873 31.700 -0.048 0.000 0.977 140 R N 0.047 120.410 120.500 -0.229 0.000 2.771 140 R HA 0.165 4.529 4.340 0.041 0.000 0.274 140 R C 1.055 177.219 176.300 -0.227 0.000 0.987 140 R CA -0.571 55.411 56.100 -0.196 0.000 0.908 140 R CB 1.221 31.384 30.300 -0.229 0.000 1.213 140 R HN 0.352 nan 8.270 nan 0.000 0.468 141 E N 1.208 121.283 120.200 -0.209 0.000 2.160 141 E HA -0.202 4.173 4.350 0.041 0.000 0.195 141 E C 0.642 176.929 176.600 -0.520 0.000 0.991 141 E CA 2.175 58.414 56.400 -0.268 0.000 0.810 141 E CB 0.061 29.651 29.700 -0.183 0.000 0.742 141 E HN 0.622 nan 8.360 nan 0.000 0.466 142 D N -1.604 118.536 120.400 -0.435 0.000 2.349 142 D HA -0.073 4.591 4.640 0.041 0.000 0.224 142 D C -0.194 175.797 176.300 -0.515 0.000 1.029 142 D CA 0.590 54.301 54.000 -0.481 0.000 0.879 142 D CB -0.624 40.026 40.800 -0.250 0.000 0.906 142 D HN 0.548 nan 8.370 nan 0.000 0.528 143 H N -2.170 116.750 119.070 -0.249 0.000 3.257 143 H HA -0.129 4.453 4.556 0.043 0.000 0.222 143 H C -0.001 175.003 175.328 -0.539 0.000 1.143 143 H CA 0.318 56.155 56.048 -0.352 0.000 1.152 143 H CB -1.831 27.800 29.762 -0.217 0.000 1.188 143 H HN 0.222 nan 8.280 nan 0.000 0.315 144 L N -0.329 120.633 121.223 -0.435 0.000 2.657 144 L HA 0.577 4.942 4.340 0.041 0.000 0.240 144 L C 0.419 176.775 176.870 -0.858 0.000 1.151 144 L CA -0.649 53.908 54.840 -0.472 0.000 0.831 144 L CB 0.372 42.288 42.059 -0.239 0.000 1.539 144 L HN -0.077 nan 8.230 nan 0.000 0.511 145 F N -1.170 118.479 119.950 -0.502 0.000 2.611 145 F HA 0.617 5.168 4.527 0.039 0.000 0.324 145 F C -0.067 175.414 175.800 -0.532 0.000 1.061 145 F CA -0.817 56.872 58.000 -0.518 0.000 0.954 145 F CB 1.550 40.185 39.000 -0.609 0.000 1.301 145 F HN 0.142 nan 8.300 nan 0.000 0.482 146 R N 0.882 121.393 120.500 0.018 0.000 2.854 146 R HA 0.736 5.101 4.340 0.041 0.000 0.271 146 R C -1.372 175.019 176.300 0.152 0.000 0.994 146 R CA -1.259 54.882 56.100 0.069 0.000 0.945 146 R CB 2.936 33.245 30.300 0.014 0.000 1.194 146 R HN 0.657 nan 8.270 nan 0.000 0.476 147 K N 1.629 122.037 120.400 0.013 0.000 2.562 147 K HA 0.426 4.771 4.320 0.041 0.000 0.267 147 K C -1.875 174.583 176.600 -0.237 0.000 0.938 147 K CA -0.542 55.739 56.287 -0.010 0.000 0.840 147 K CB 1.365 33.890 32.500 0.041 0.000 1.390 147 K HN 0.313 nan 8.250 nan 0.000 0.428 148 F N 1.360 121.241 119.950 -0.115 0.000 2.551 148 F HA 0.453 5.004 4.527 0.041 0.000 0.316 148 F C -0.328 175.207 175.800 -0.442 0.000 1.089 148 F CA -0.604 57.201 58.000 -0.325 0.000 0.915 148 F CB 1.879 40.605 39.000 -0.457 0.000 1.186 148 F HN 0.483 nan 8.300 nan 0.000 0.456 149 H N 0.692 119.497 119.070 -0.441 0.000 2.622 149 H HA 0.627 5.207 4.556 0.040 0.000 0.363 149 H C -1.497 173.657 175.328 -0.291 0.000 1.151 149 H CA -1.013 54.873 56.048 -0.270 0.000 1.184 149 H CB 1.681 31.291 29.762 -0.253 0.000 1.643 149 H HN 0.469 nan 8.280 nan 0.000 0.531 150 Y N 1.285 121.863 120.300 0.464 0.000 2.499 150 Y HA 0.463 5.038 4.550 0.041 0.000 0.347 150 Y C -1.060 174.865 175.900 0.042 0.000 0.987 150 Y CA -1.138 57.111 58.100 0.249 0.000 1.044 150 Y CB 1.922 40.413 38.460 0.052 0.000 1.245 150 Y HN 0.360 nan 8.280 nan 0.000 0.461 151 L N 5.228 126.292 121.223 -0.265 0.000 2.518 151 L HA 0.642 5.007 4.340 0.041 0.000 0.262 151 L C -3.134 173.554 176.870 -0.303 0.000 0.982 151 L CA -2.558 51.917 54.840 -0.608 0.000 0.873 151 L CB 1.478 42.540 42.059 -1.663 0.000 1.198 151 L HN 0.258 nan 8.230 nan 0.000 0.427 152 P HA 0.435 nan 4.420 nan 0.000 0.271 152 P C -1.346 175.999 177.300 0.074 0.000 1.218 152 P CA 0.238 63.329 63.100 -0.015 0.000 0.780 152 P CB 0.537 32.214 31.700 -0.038 0.000 0.901 153 F N 1.023 120.851 119.950 -0.204 0.000 2.741 153 F HA 0.662 5.214 4.527 0.041 0.000 0.313 153 F C -2.416 173.338 175.800 -0.076 0.000 1.153 153 F CA -1.644 56.267 58.000 -0.147 0.000 0.931 153 F CB 0.524 39.354 39.000 -0.282 0.000 1.335 153 F HN 0.027 nan 8.300 nan 0.000 0.460 154 L N 3.469 124.607 121.223 -0.142 0.000 2.294 154 L HA 0.693 5.058 4.340 0.041 0.000 0.283 154 L C -2.632 174.178 176.870 -0.098 0.000 1.015 154 L CA -2.619 52.088 54.840 -0.222 0.000 0.831 154 L CB 0.993 43.016 42.059 -0.061 0.000 1.217 154 L HN 0.414 nan 8.230 nan 0.000 0.420 155 P HA 0.210 nan 4.420 nan 0.000 0.264 155 P C -1.042 176.278 177.300 0.034 0.000 1.183 155 P CA 0.273 63.434 63.100 0.102 0.000 0.763 155 P CB 0.673 32.417 31.700 0.074 0.000 0.807 156 S N 0.508 116.273 115.700 0.109 0.000 2.588 156 S HA 0.316 4.811 4.470 0.041 0.000 0.275 156 S C 0.801 175.343 174.600 -0.097 0.000 1.130 156 S CA -0.419 57.760 58.200 -0.035 0.000 0.855 156 S CB 1.570 64.817 63.200 0.077 0.000 1.116 156 S HN 0.466 nan 8.310 nan 0.000 0.472 157 T N 0.336 114.798 114.554 -0.154 0.000 3.067 157 T HA 0.054 4.429 4.350 0.041 0.000 0.257 157 T C 0.727 175.450 174.700 0.038 0.000 1.105 157 T CA 0.885 62.954 62.100 -0.053 0.000 1.104 157 T CB -0.102 68.734 68.868 -0.053 0.000 0.925 157 T HN 0.409 nan 8.240 nan 0.000 0.498 158 E N 1.287 121.502 120.200 0.024 0.000 2.447 158 E HA 0.156 4.531 4.350 0.041 0.000 0.195 158 E C -0.128 176.492 176.600 0.033 0.000 1.028 158 E CA 0.167 56.583 56.400 0.026 0.000 0.876 158 E CB 0.089 29.794 29.700 0.009 0.000 0.885 158 E HN 0.550 nan 8.360 nan 0.000 0.500 159 D N 0.559 121.008 120.400 0.081 0.000 2.210 159 D HA 0.238 4.902 4.640 0.041 0.000 0.249 159 D C -0.318 176.015 176.300 0.055 0.000 1.078 159 D CA -0.315 53.705 54.000 0.033 0.000 0.875 159 D CB 2.308 43.161 40.800 0.087 0.000 1.175 159 D HN -0.277 nan 8.370 nan 0.000 0.440 160 V N 2.995 122.853 119.914 -0.092 0.000 2.540 160 V HA 0.332 4.477 4.120 0.041 0.000 0.302 160 V C -0.914 175.123 176.094 -0.095 0.000 1.035 160 V CA -0.699 61.605 62.300 0.007 0.000 0.873 160 V CB 1.048 32.871 31.823 -0.000 0.000 0.992 160 V HN 0.394 nan 8.190 nan 0.000 0.428 161 Y N 1.755 122.164 120.300 0.181 0.000 2.509 161 Y HA 0.642 5.216 4.550 0.041 0.000 0.341 161 Y C 0.107 176.136 175.900 0.215 0.000 1.038 161 Y CA -0.879 57.338 58.100 0.195 0.000 1.089 161 Y CB 1.872 40.440 38.460 0.181 0.000 1.241 161 Y HN 0.536 nan 8.280 nan 0.000 0.468 162 D N 0.572 121.197 120.400 0.374 0.000 2.819 162 D HA 0.230 4.894 4.640 0.041 0.000 0.232 162 D C -1.520 174.920 176.300 0.233 0.000 1.160 162 D CA -0.342 53.806 54.000 0.247 0.000 0.858 162 D CB 2.788 43.661 40.800 0.121 0.000 1.610 162 D HN 0.529 nan 8.370 nan 0.000 0.481 163 c N 2.774 121.403 118.600 0.047 0.000 2.251 163 c HA 0.404 4.998 4.570 0.041 0.000 0.323 163 c C 0.277 174.225 174.090 -0.238 0.000 1.241 163 c CA -0.608 55.541 56.329 -0.301 0.000 1.601 163 c CB -0.498 41.717 42.510 -0.492 0.000 2.251 163 c HN 0.509 nan 8.230 nan 0.000 0.488 164 R N 5.204 125.555 120.500 -0.247 0.000 2.207 164 R HA 0.649 5.014 4.340 0.041 0.000 0.334 164 R C -1.471 174.668 176.300 -0.268 0.000 1.013 164 R CA -0.206 55.779 56.100 -0.191 0.000 0.858 164 R CB 0.841 31.069 30.300 -0.122 0.000 1.094 164 R HN 0.652 nan 8.270 nan 0.000 0.457 165 V N 4.643 124.414 119.914 -0.238 0.000 2.487 165 V HA 0.333 4.477 4.120 0.041 0.000 0.298 165 V C -0.478 175.495 176.094 -0.202 0.000 1.028 165 V CA -0.738 61.400 62.300 -0.269 0.000 0.860 165 V CB 1.781 33.422 31.823 -0.303 0.000 0.991 165 V HN 0.819 nan 8.190 nan 0.000 0.427 166 E N 3.557 123.632 120.200 -0.209 0.000 2.199 166 E HA 0.564 4.938 4.350 0.041 0.000 0.269 166 E C -1.265 175.216 176.600 -0.198 0.000 0.899 166 E CA -0.639 55.657 56.400 -0.173 0.000 0.772 166 E CB 2.265 31.864 29.700 -0.169 0.000 1.155 166 E HN 0.715 nan 8.360 nan 0.000 0.408 167 H N 2.558 121.465 119.070 -0.273 0.000 3.046 167 H HA 0.061 4.642 4.556 0.041 0.000 0.363 167 H C -0.096 175.136 175.328 -0.160 0.000 1.203 167 H CA -0.605 55.253 56.048 -0.316 0.000 1.169 167 H CB 0.913 30.516 29.762 -0.265 0.000 1.851 167 H HN 0.699 nan 8.280 nan 0.000 0.546 168 W N 2.432 123.461 121.300 -0.452 0.000 2.387 168 W HA -0.063 4.623 4.660 0.043 0.000 0.272 168 W C 1.725 178.256 176.519 0.020 0.000 1.224 168 W CA 1.469 58.699 57.345 -0.192 0.000 1.210 168 W CB -0.857 28.458 29.460 -0.242 0.000 1.125 168 W HN 0.757 nan 8.180 nan 0.000 0.572 169 G N -0.354 108.730 108.800 0.474 0.000 2.920 169 G HA2 0.186 4.170 3.960 0.041 0.000 0.208 169 G HA3 0.186 4.170 3.960 0.041 0.000 0.208 169 G C 0.412 175.422 174.900 0.183 0.000 1.159 169 G CA -0.183 45.115 45.100 0.329 0.000 0.784 169 G HN -0.024 nan 8.290 nan 0.000 0.535 170 L N 0.207 121.523 121.223 0.155 0.000 2.325 170 L HA 0.395 4.760 4.340 0.041 0.000 0.278 170 L C 0.223 177.128 176.870 0.057 0.000 1.023 170 L CA -0.886 53.996 54.840 0.070 0.000 0.811 170 L CB 1.942 44.019 42.059 0.029 0.000 1.249 170 L HN -0.089 nan 8.230 nan 0.000 0.431 171 D N 0.821 121.242 120.400 0.036 0.000 2.348 171 D HA 0.010 4.675 4.640 0.041 0.000 0.211 171 D C 0.252 176.561 176.300 0.016 0.000 0.998 171 D CA 0.695 54.713 54.000 0.030 0.000 0.873 171 D CB 0.655 41.468 40.800 0.023 0.000 0.925 171 D HN 0.625 nan 8.370 nan 0.000 0.524 172 E N -0.110 120.092 120.200 0.004 0.000 2.423 172 E HA 0.392 4.766 4.350 0.041 0.000 0.280 172 E C -3.118 173.467 176.600 -0.025 0.000 1.030 172 E CA -1.966 54.429 56.400 -0.009 0.000 0.812 172 E CB 0.851 30.546 29.700 -0.008 0.000 1.313 172 E HN -0.308 nan 8.360 nan 0.000 0.456 173 P HA 0.043 nan 4.420 nan 0.000 0.264 173 P C -0.796 176.471 177.300 -0.057 0.000 1.183 173 P CA -0.319 62.746 63.100 -0.058 0.000 0.763 173 P CB 0.237 31.904 31.700 -0.056 0.000 0.807 174 L N 4.893 126.069 121.223 -0.078 0.000 2.282 174 L HA 0.446 4.810 4.340 0.041 0.000 0.288 174 L C -1.242 175.580 176.870 -0.080 0.000 1.033 174 L CA -0.336 54.460 54.840 -0.073 0.000 0.807 174 L CB 0.547 42.553 42.059 -0.088 0.000 1.209 174 L HN 0.150 nan 8.230 nan 0.000 0.423 175 L N 5.243 126.435 121.223 -0.052 0.000 2.343 175 L HA 0.523 4.887 4.340 0.041 0.000 0.278 175 L C -0.593 176.269 176.870 -0.013 0.000 0.996 175 L CA -0.382 54.435 54.840 -0.038 0.000 0.831 175 L CB 1.506 43.554 42.059 -0.018 0.000 1.232 175 L HN 0.487 nan 8.230 nan 0.000 0.413 176 K N 3.449 123.845 120.400 -0.007 0.000 2.367 176 K HA 0.463 4.808 4.320 0.041 0.000 0.263 176 K C -0.595 176.068 176.600 0.105 0.000 1.000 176 K CA -0.479 55.829 56.287 0.035 0.000 0.891 176 K CB 0.948 33.458 32.500 0.018 0.000 1.117 176 K HN 0.594 nan 8.250 nan 0.000 0.443 177 Q N 2.571 122.445 119.800 0.123 0.000 2.193 177 Q HA 0.575 4.939 4.340 0.041 0.000 0.246 177 Q C -0.997 175.167 176.000 0.273 0.000 0.959 177 Q CA -0.884 55.034 55.803 0.190 0.000 0.904 177 Q CB 1.448 30.259 28.738 0.123 0.000 1.238 177 Q HN 0.619 nan 8.270 nan 0.000 0.469 178 W N 0.711 122.088 121.300 0.127 0.000 3.217 178 W HA 0.406 5.090 4.660 0.041 0.000 0.323 178 W C -1.950 174.662 176.519 0.155 0.000 1.216 178 W CA -0.281 57.131 57.345 0.111 0.000 1.194 178 W CB 1.805 31.312 29.460 0.079 0.000 1.397 178 W HN 0.969 nan 8.180 nan 0.000 0.537 179 E N 4.443 124.123 120.200 -0.866 0.000 2.390 179 E HA 0.373 4.748 4.350 0.041 0.000 0.280 179 E C -1.383 174.493 176.600 -1.208 0.000 0.992 179 E CA -1.025 54.953 56.400 -0.702 0.000 0.790 179 E CB 2.097 31.674 29.700 -0.206 0.000 1.248 179 E HN 0.337 nan 8.360 nan 0.000 0.447 180 F N 0.000 119.499 119.950 -0.752 0.000 2.286 180 F HA 0.000 4.552 4.527 0.041 0.000 0.279 180 F CA 0.000 57.769 58.000 -0.385 0.000 1.383 180 F CB 0.000 39.002 39.000 0.004 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574