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 1h15_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 PLLKHWEFDA 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 0.000 176.620 176.600 0.033 0.000 1.382 3 E CA 0.000 56.409 56.400 0.015 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.266 120.519 120.200 0.089 0.000 2.357 4 E HA 0.152 4.503 4.350 0.001 0.000 0.202 4 E C -0.311 176.451 176.600 0.271 0.000 0.855 4 E CA 0.224 56.752 56.400 0.213 0.000 1.048 4 E CB 0.680 30.563 29.700 0.305 0.000 1.037 4 E HN 0.400 nan 8.360 nan 0.000 0.499 5 H N -1.687 117.352 119.070 -0.051 0.000 2.990 5 H HA 0.498 5.055 4.556 0.001 0.000 0.336 5 H C -1.253 174.001 175.328 -0.124 0.000 1.306 5 H CA -0.700 55.270 56.048 -0.129 0.000 1.118 5 H CB 1.897 31.620 29.762 -0.064 0.000 1.856 5 H HN -0.204 nan 8.280 nan 0.000 0.538 6 V N 1.852 121.717 119.914 -0.081 0.000 2.817 6 V HA 0.352 4.472 4.120 0.001 0.000 0.303 6 V C -0.738 175.312 176.094 -0.074 0.000 1.151 6 V CA -0.562 61.702 62.300 -0.061 0.000 0.929 6 V CB 1.961 33.731 31.823 -0.088 0.000 1.030 6 V HN 0.538 nan 8.190 nan 0.000 0.427 7 I N 5.261 125.855 120.570 0.039 0.000 2.433 7 I HA 0.594 4.764 4.170 0.001 0.000 0.292 7 I C -0.839 175.288 176.117 0.016 0.000 1.001 7 I CA -0.573 60.793 61.300 0.111 0.000 1.119 7 I CB 1.981 40.138 38.000 0.262 0.000 1.289 7 I HN 0.437 nan 8.210 nan 0.000 0.438 8 I N 5.438 125.972 120.570 -0.061 0.000 2.466 8 I HA 0.283 4.453 4.170 0.001 0.000 0.289 8 I C -0.397 175.438 176.117 -0.470 0.000 1.026 8 I CA -0.629 60.553 61.300 -0.197 0.000 1.078 8 I CB 2.050 39.952 38.000 -0.163 0.000 1.249 8 I HN 0.575 nan 8.210 nan 0.000 0.429 9 Q N 5.467 124.878 119.800 -0.648 0.000 2.360 9 Q HA 0.652 4.992 4.340 0.001 0.000 0.254 9 Q C -1.115 174.466 176.000 -0.698 0.000 0.975 9 Q CA -0.509 54.597 55.803 -1.162 0.000 0.912 9 Q CB 1.456 29.596 28.738 -0.996 0.000 1.212 9 Q HN 0.816 nan 8.270 nan 0.000 0.452 10 A N 4.804 127.230 122.820 -0.655 0.000 2.343 10 A HA 0.630 4.951 4.320 0.001 0.000 0.316 10 A C -1.086 176.274 177.584 -0.373 0.000 1.104 10 A CA -0.625 51.185 52.037 -0.377 0.000 0.768 10 A CB 1.031 19.901 19.000 -0.216 0.000 1.213 10 A HN 0.861 nan 8.150 nan 0.000 0.456 11 E N 0.785 120.858 120.200 -0.211 0.000 2.408 11 E HA 0.792 5.143 4.350 0.001 0.000 0.275 11 E C -1.370 175.294 176.600 0.107 0.000 0.935 11 E CA -0.744 55.578 56.400 -0.129 0.000 0.775 11 E CB 2.047 31.636 29.700 -0.185 0.000 1.277 11 E HN 1.019 nan 8.360 nan 0.000 0.455 12 F N -0.575 119.412 119.950 0.062 0.000 2.665 12 F HA 0.637 5.164 4.527 0.001 0.000 0.308 12 F C -2.330 173.542 175.800 0.120 0.000 1.112 12 F CA -1.182 56.872 58.000 0.090 0.000 0.972 12 F CB 1.201 40.266 39.000 0.109 0.000 1.295 12 F HN 0.551 nan 8.300 nan 0.000 0.440 13 Y N 3.357 123.831 120.300 0.291 0.000 2.409 13 Y HA 0.761 5.311 4.550 0.001 0.000 0.343 13 Y C -1.778 174.268 175.900 0.243 0.000 0.973 13 Y CA -1.309 56.901 58.100 0.184 0.000 1.064 13 Y CB 2.042 40.552 38.460 0.084 0.000 1.207 13 Y HN 0.925 nan 8.280 nan 0.000 0.452 14 L N 6.703 127.801 121.223 -0.209 0.000 2.342 14 L HA 0.536 4.877 4.340 0.001 0.000 0.276 14 L C -1.570 175.249 176.870 -0.085 0.000 0.997 14 L CA -0.261 54.544 54.840 -0.058 0.000 0.838 14 L CB 0.751 42.782 42.059 -0.046 0.000 1.224 14 L HN 0.631 nan 8.230 nan 0.000 0.416 15 N N 5.300 124.055 118.700 0.093 0.000 2.466 15 N HA 0.538 5.278 4.740 0.001 0.000 0.294 15 N C -1.859 173.696 175.510 0.075 0.000 1.129 15 N CA -1.268 51.855 53.050 0.121 0.000 0.931 15 N CB 1.784 40.382 38.487 0.186 0.000 1.193 15 N HN 0.490 nan 8.380 nan 0.000 0.500 16 P HA 0.092 nan 4.420 nan 0.000 0.240 16 P C -0.279 177.057 177.300 0.060 0.000 1.190 16 P CA 0.572 63.713 63.100 0.070 0.000 0.781 16 P CB 0.437 32.163 31.700 0.043 0.000 0.931 17 D N 0.685 121.115 120.400 0.049 0.000 2.315 17 D HA -0.152 4.489 4.640 0.001 0.000 0.211 17 D C 0.471 176.759 176.300 -0.021 0.000 0.977 17 D CA 0.647 54.671 54.000 0.040 0.000 0.894 17 D CB -0.548 40.295 40.800 0.072 0.000 0.910 17 D HN 0.219 nan 8.370 nan 0.000 0.490 18 Q N -0.433 119.323 119.800 -0.074 0.000 2.439 18 Q HA -0.189 4.152 4.340 0.001 0.000 0.325 18 Q C -0.923 174.907 176.000 -0.282 0.000 1.372 18 Q CA 0.539 56.266 55.803 -0.126 0.000 0.909 18 Q CB -1.762 27.047 28.738 0.118 0.000 1.167 18 Q HN 0.434 nan 8.270 nan 0.000 0.418 19 S N -1.731 113.675 115.700 -0.489 0.000 2.521 19 S HA 0.902 5.372 4.470 0.001 0.000 0.295 19 S C 0.194 174.482 174.600 -0.520 0.000 1.098 19 S CA -0.172 57.824 58.200 -0.339 0.000 0.999 19 S CB 2.589 65.700 63.200 -0.149 0.000 1.034 19 S HN 0.395 nan 8.310 nan 0.000 0.483 20 G N 0.394 108.966 108.800 -0.380 0.000 3.105 20 G HA2 0.758 4.719 3.960 0.001 0.000 0.277 20 G HA3 0.758 4.719 3.960 0.001 0.000 0.277 20 G C -1.507 173.023 174.900 -0.617 0.000 1.375 20 G CA -0.841 43.981 45.100 -0.463 0.000 0.962 20 G HN 0.914 nan 8.290 nan 0.000 0.541 21 E N -1.521 118.268 120.200 -0.685 0.000 2.400 21 E HA 0.449 4.799 4.350 0.001 0.000 0.285 21 E C -2.390 174.114 176.600 -0.160 0.000 1.005 21 E CA -0.698 55.438 56.400 -0.440 0.000 0.816 21 E CB 2.339 31.626 29.700 -0.688 0.000 1.220 21 E HN 0.316 nan 8.360 nan 0.000 0.426 22 F N 5.312 125.194 119.950 -0.113 0.000 2.536 22 F HA 0.620 5.147 4.527 0.001 0.000 0.322 22 F C -1.316 174.423 175.800 -0.102 0.000 1.144 22 F CA -0.420 57.535 58.000 -0.074 0.000 0.924 22 F CB 1.376 40.383 39.000 0.012 0.000 1.181 22 F HN 0.547 nan 8.300 nan 0.000 0.438 23 M N 4.673 124.093 119.600 -0.300 0.000 2.534 23 M HA 0.582 5.062 4.480 0.001 0.000 0.280 23 M C -2.398 173.595 176.300 -0.511 0.000 1.217 23 M CA -0.562 54.555 55.300 -0.305 0.000 0.893 23 M CB 1.724 34.260 32.600 -0.106 0.000 1.730 23 M HN 0.262 nan 8.290 nan 0.000 0.483 24 F N 1.560 121.060 119.950 -0.750 0.000 2.420 24 F HA 0.627 5.154 4.527 0.001 0.000 0.342 24 F C -0.221 175.450 175.800 -0.215 0.000 1.113 24 F CA 0.014 57.735 58.000 -0.465 0.000 1.059 24 F CB 1.218 39.950 39.000 -0.446 0.000 1.128 24 F HN 0.714 nan 8.300 nan 0.000 0.475 25 D N 4.077 124.466 120.400 -0.019 0.000 2.375 25 D HA 0.185 4.825 4.640 0.001 0.000 0.247 25 D C -1.677 174.700 176.300 0.129 0.000 1.061 25 D CA -0.335 53.692 54.000 0.044 0.000 0.834 25 D CB 1.443 42.222 40.800 -0.034 0.000 1.247 25 D HN 0.327 nan 8.370 nan 0.000 0.489 26 F N 3.377 123.349 119.950 0.037 0.000 2.375 26 F HA 0.257 4.784 4.527 0.001 0.000 0.361 26 F C -0.154 175.664 175.800 0.030 0.000 1.117 26 F CA -0.678 57.352 58.000 0.049 0.000 1.037 26 F CB 0.552 39.580 39.000 0.048 0.000 1.192 26 F HN 0.294 nan 8.300 nan 0.000 0.452 27 D N 4.890 124.893 120.400 -0.663 0.000 2.686 27 D HA -0.137 4.504 4.640 0.001 0.000 0.235 27 D C 1.120 177.285 176.300 -0.225 0.000 1.160 27 D CA 1.946 55.619 54.000 -0.545 0.000 0.645 27 D CB -0.983 39.300 40.800 -0.861 0.000 1.039 27 D HN 1.192 nan 8.370 nan 0.000 0.423 28 G N -1.168 107.560 108.800 -0.120 0.000 2.358 28 G HA2 -0.287 3.673 3.960 0.001 0.000 0.224 28 G HA3 -0.287 3.673 3.960 0.001 0.000 0.224 28 G C 0.056 174.973 174.900 0.028 0.000 1.073 28 G CA 0.200 45.277 45.100 -0.037 0.000 0.635 28 G HN 0.482 nan 8.290 nan 0.000 0.509 29 D N 1.220 121.660 120.400 0.067 0.000 2.294 29 D HA 0.430 5.070 4.640 0.001 0.000 0.250 29 D C 0.135 176.525 176.300 0.150 0.000 1.058 29 D CA -0.287 53.782 54.000 0.114 0.000 0.950 29 D CB 1.457 42.349 40.800 0.155 0.000 1.158 29 D HN 0.466 nan 8.370 nan 0.000 0.453 30 E N 1.254 121.549 120.200 0.157 0.000 2.313 30 E HA 0.117 4.468 4.350 0.001 0.000 0.276 30 E C 0.504 177.241 176.600 0.227 0.000 1.031 30 E CA -0.318 56.180 56.400 0.162 0.000 0.857 30 E CB 0.901 30.698 29.700 0.162 0.000 1.040 30 E HN 0.392 nan 8.360 nan 0.000 0.408 31 I N 4.249 124.929 120.570 0.183 0.000 2.512 31 I HA 0.085 4.255 4.170 0.001 0.000 0.247 31 I C 0.461 176.828 176.117 0.416 0.000 1.094 31 I CA 0.461 61.885 61.300 0.207 0.000 1.427 31 I CB 0.154 38.285 38.000 0.218 0.000 1.149 31 I HN 0.495 nan 8.210 nan 0.000 0.438 32 F N -0.285 119.708 119.950 0.071 0.000 2.877 32 F HA 0.534 5.062 4.527 0.001 0.000 0.319 32 F C -1.231 174.568 175.800 -0.001 0.000 1.174 32 F CA -1.067 56.849 58.000 -0.141 0.000 0.903 32 F CB 0.999 39.455 39.000 -0.907 0.000 1.357 32 F HN 0.018 nan 8.300 nan 0.000 0.472 33 H N -0.811 118.167 119.070 -0.153 0.000 3.094 33 H HA 0.572 5.129 4.556 0.001 0.000 0.346 33 H C -2.212 173.177 175.328 0.102 0.000 1.238 33 H CA -0.968 55.007 56.048 -0.123 0.000 1.209 33 H CB 0.965 30.697 29.762 -0.049 0.000 1.911 33 H HN 0.736 nan 8.280 nan 0.000 0.540 34 V N 2.480 122.490 119.914 0.160 0.000 2.455 34 V HA 0.001 4.122 4.120 0.001 0.000 0.273 34 V C 0.671 176.846 176.094 0.134 0.000 1.045 34 V CA -0.089 62.271 62.300 0.100 0.000 0.976 34 V CB 0.891 32.776 31.823 0.104 0.000 0.993 34 V HN 0.738 nan 8.190 nan 0.000 0.475 35 D N 6.391 126.824 120.400 0.055 0.000 2.402 35 D HA 0.085 4.725 4.640 0.001 0.000 0.235 35 D C 1.199 177.555 176.300 0.093 0.000 1.226 35 D CA -0.392 53.680 54.000 0.120 0.000 0.918 35 D CB 0.908 41.755 40.800 0.079 0.000 1.043 35 D HN 0.336 nan 8.370 nan 0.000 0.506 36 M N 3.118 122.779 119.600 0.101 0.000 2.308 36 M HA -0.281 4.200 4.480 0.001 0.000 0.257 36 M C 2.111 178.449 176.300 0.064 0.000 1.070 36 M CA 1.810 57.155 55.300 0.076 0.000 1.080 36 M CB -1.869 30.773 32.600 0.071 0.000 1.274 36 M HN 0.498 nan 8.290 nan 0.000 0.434 37 A N 0.637 123.497 122.820 0.066 0.000 1.848 37 A HA -0.231 4.090 4.320 0.001 0.000 0.217 37 A C 2.177 179.791 177.584 0.050 0.000 1.220 37 A CA 2.438 54.509 52.037 0.057 0.000 0.645 37 A CB -0.963 18.073 19.000 0.060 0.000 0.842 37 A HN 0.603 nan 8.150 nan 0.000 0.451 38 K N -1.471 118.961 120.400 0.053 0.000 2.442 38 K HA -0.139 4.181 4.320 0.001 0.000 0.199 38 K C 0.731 177.353 176.600 0.036 0.000 1.044 38 K CA 1.111 57.425 56.287 0.044 0.000 0.941 38 K CB -0.070 32.459 32.500 0.048 0.000 0.759 38 K HN 0.389 nan 8.250 nan 0.000 0.472 39 K N 0.749 121.172 120.400 0.038 0.000 3.349 39 K HA -0.203 4.117 4.320 0.001 0.000 0.310 39 K C -0.782 175.831 176.600 0.023 0.000 1.267 39 K CA 1.550 57.854 56.287 0.028 0.000 0.920 39 K CB -1.253 31.259 32.500 0.021 0.000 1.240 39 K HN 0.662 nan 8.250 nan 0.000 0.453 40 E N -1.087 119.128 120.200 0.025 0.000 2.221 40 E HA 0.454 4.804 4.350 0.001 0.000 0.268 40 E C -0.326 176.275 176.600 0.001 0.000 0.933 40 E CA -0.705 55.707 56.400 0.020 0.000 0.809 40 E CB 1.759 31.475 29.700 0.027 0.000 1.190 40 E HN 0.105 nan 8.360 nan 0.000 0.406 41 T N 0.731 115.282 114.554 -0.006 0.000 2.897 41 T HA 0.317 4.668 4.350 0.001 0.000 0.294 41 T C -0.504 174.080 174.700 -0.192 0.000 1.004 41 T CA -0.505 61.543 62.100 -0.087 0.000 1.106 41 T CB 0.635 69.441 68.868 -0.104 0.000 0.949 41 T HN 0.320 nan 8.240 nan 0.000 0.520 42 V N 5.472 125.173 119.914 -0.354 0.000 2.495 42 V HA 0.490 4.610 4.120 0.001 0.000 0.298 42 V C -0.710 175.235 176.094 -0.248 0.000 1.031 42 V CA -1.056 61.072 62.300 -0.287 0.000 0.871 42 V CB 1.318 32.907 31.823 -0.390 0.000 0.988 42 V HN 0.946 nan 8.190 nan 0.000 0.432 43 W N 3.352 124.739 121.300 0.145 0.000 2.438 43 W HA 0.615 5.276 4.660 0.001 0.000 0.324 43 W C 1.272 177.956 176.519 0.275 0.000 1.119 43 W CA -0.647 56.864 57.345 0.277 0.000 1.221 43 W CB 1.057 30.668 29.460 0.250 0.000 1.253 43 W HN 0.485 nan 8.180 nan 0.000 0.555 44 R N 1.543 122.407 120.500 0.606 0.000 2.081 44 R HA 0.069 4.410 4.340 0.001 0.000 0.235 44 R C -0.065 176.381 176.300 0.243 0.000 1.131 44 R CA 1.473 57.829 56.100 0.427 0.000 0.960 44 R CB -0.337 30.254 30.300 0.485 0.000 0.856 44 R HN 0.523 nan 8.270 nan 0.000 0.436 45 L N 0.564 121.864 121.223 0.128 0.000 2.376 45 L HA 0.269 4.610 4.340 0.001 0.000 0.275 45 L C 0.915 177.659 176.870 -0.210 0.000 0.987 45 L CA -0.577 54.073 54.840 -0.317 0.000 0.828 45 L CB 1.930 43.352 42.059 -1.062 0.000 1.249 45 L HN 0.214 nan 8.230 nan 0.000 0.409 46 E N 2.338 122.476 120.200 -0.103 0.000 2.113 46 E HA -0.345 4.006 4.350 0.001 0.000 0.210 46 E C 1.626 178.146 176.600 -0.133 0.000 1.040 46 E CA 2.470 58.829 56.400 -0.068 0.000 0.847 46 E CB 0.138 29.799 29.700 -0.066 0.000 0.755 46 E HN 0.778 nan 8.360 nan 0.000 0.459 47 E N -0.555 119.547 120.200 -0.164 0.000 2.108 47 E HA -0.261 4.090 4.350 0.001 0.000 0.203 47 E C 1.922 178.578 176.600 0.094 0.000 1.022 47 E CA 1.877 58.255 56.400 -0.037 0.000 0.823 47 E CB -0.331 29.320 29.700 -0.083 0.000 0.744 47 E HN 0.310 nan 8.360 nan 0.000 0.456 48 F N 0.717 120.656 119.950 -0.019 0.000 2.120 48 F HA -0.107 4.421 4.527 0.001 0.000 0.300 48 F C 2.595 177.971 175.800 -0.706 0.000 1.095 48 F CA 1.312 59.217 58.000 -0.158 0.000 1.249 48 F CB -1.499 37.543 39.000 0.069 0.000 0.995 48 F HN 0.193 nan 8.300 nan 0.000 0.480 49 G N -0.248 108.046 108.800 -0.843 0.000 2.421 49 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 49 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 49 G C 1.796 176.268 174.900 -0.713 0.000 1.171 49 G CA 0.462 44.711 45.100 -1.418 0.000 0.775 49 G HN 0.261 nan 8.290 nan 0.000 0.543 50 R N -0.676 119.520 120.500 -0.506 0.000 2.355 50 R HA -0.019 4.321 4.340 0.001 0.000 0.219 50 R C 1.128 176.928 176.300 -0.832 0.000 1.107 50 R CA 0.770 56.493 56.100 -0.627 0.000 1.021 50 R CB -0.245 29.619 30.300 -0.725 0.000 0.852 50 R HN 0.514 nan 8.270 nan 0.000 0.475 51 F N -1.470 118.319 119.950 -0.268 0.000 2.746 51 F HA 0.395 4.922 4.527 0.001 0.000 0.320 51 F C 0.514 176.192 175.800 -0.204 0.000 1.097 51 F CA -0.399 57.487 58.000 -0.189 0.000 1.195 51 F CB 0.915 39.838 39.000 -0.128 0.000 1.056 51 F HN -0.137 nan 8.300 nan 0.000 0.562 52 A N -0.780 121.916 122.820 -0.205 0.000 2.610 52 A HA 0.817 5.138 4.320 0.001 0.000 0.291 52 A C -0.786 176.708 177.584 -0.150 0.000 1.086 52 A CA -0.509 51.440 52.037 -0.147 0.000 0.677 52 A CB 1.151 20.101 19.000 -0.082 0.000 1.278 52 A HN -0.094 nan 8.150 nan 0.000 0.414 53 S N -0.797 114.945 115.700 0.070 0.000 2.618 53 S HA 0.898 5.368 4.470 0.001 0.000 0.277 53 S C -1.619 173.104 174.600 0.206 0.000 1.138 53 S CA -0.342 57.979 58.200 0.202 0.000 0.844 53 S CB 1.612 64.850 63.200 0.064 0.000 1.127 53 S HN 1.297 nan 8.310 nan 0.000 0.474 54 F N 1.260 121.179 119.950 -0.051 0.000 2.615 54 F HA 0.405 4.933 4.527 0.001 0.000 0.312 54 F C -1.066 174.650 175.800 -0.140 0.000 1.119 54 F CA -0.431 57.447 58.000 -0.205 0.000 0.979 54 F CB 1.330 39.978 39.000 -0.586 0.000 1.266 54 F HN 0.422 nan 8.300 nan 0.000 0.444 55 E N 4.524 124.224 120.200 -0.832 0.000 1.941 55 E HA 0.351 4.702 4.350 0.001 0.000 0.275 55 E C 0.822 177.136 176.600 -0.477 0.000 1.113 55 E CA 0.436 56.533 56.400 -0.505 0.000 0.878 55 E CB 1.346 30.802 29.700 -0.407 0.000 1.070 55 E HN 0.859 nan 8.360 nan 0.000 0.399 56 A N 4.792 127.548 122.820 -0.106 0.000 1.929 56 A HA -0.308 4.013 4.320 0.001 0.000 0.221 56 A C 1.974 179.522 177.584 -0.059 0.000 1.211 56 A CA 2.008 54.066 52.037 0.036 0.000 0.657 56 A CB -0.412 18.607 19.000 0.032 0.000 0.827 56 A HN 0.687 nan 8.150 nan 0.000 0.462 57 Q N -0.550 119.189 119.800 -0.101 0.000 2.029 57 Q HA -0.236 4.105 4.340 0.001 0.000 0.209 57 Q C 2.202 178.133 176.000 -0.115 0.000 0.999 57 Q CA 2.660 58.408 55.803 -0.091 0.000 0.857 57 Q CB -1.080 27.607 28.738 -0.086 0.000 0.926 57 Q HN 0.601 nan 8.270 nan 0.000 0.415 58 G N 0.207 108.897 108.800 -0.184 0.000 2.550 58 G HA2 -0.273 3.688 3.960 0.001 0.000 0.222 58 G HA3 -0.273 3.688 3.960 0.001 0.000 0.222 58 G C 1.477 176.305 174.900 -0.119 0.000 1.113 58 G CA 1.670 46.677 45.100 -0.155 0.000 0.748 58 G HN 0.578 nan 8.290 nan 0.000 0.585 59 A N 0.454 123.149 122.820 -0.208 0.000 1.874 59 A HA 0.221 4.542 4.320 0.001 0.000 0.214 59 A C 2.351 179.842 177.584 -0.155 0.000 1.189 59 A CA 1.066 52.807 52.037 -0.493 0.000 0.615 59 A CB -0.373 18.032 19.000 -0.991 0.000 0.830 59 A HN 0.326 nan 8.150 nan 0.000 0.443 60 L N -0.355 120.821 121.223 -0.080 0.000 2.263 60 L HA -0.231 4.110 4.340 0.001 0.000 0.216 60 L C 2.877 179.756 176.870 0.015 0.000 1.111 60 L CA 0.893 55.732 54.840 -0.001 0.000 0.773 60 L CB -0.432 41.627 42.059 -0.000 0.000 0.906 60 L HN 0.456 nan 8.230 nan 0.000 0.439 61 A N -0.169 122.652 122.820 0.000 0.000 1.872 61 A HA -0.152 4.168 4.320 0.001 0.000 0.214 61 A C 2.123 179.735 177.584 0.047 0.000 1.187 61 A CA 1.488 53.534 52.037 0.015 0.000 0.614 61 A CB -0.407 18.596 19.000 0.005 0.000 0.826 61 A HN 0.363 nan 8.150 nan 0.000 0.442 62 N N 0.412 119.169 118.700 0.095 0.000 2.039 62 N HA -0.114 4.626 4.740 0.001 0.000 0.193 62 N C 1.628 177.213 175.510 0.124 0.000 1.044 62 N CA 1.383 54.522 53.050 0.149 0.000 0.847 62 N CB -0.441 38.228 38.487 0.305 0.000 1.030 62 N HN 0.315 nan 8.380 nan 0.000 0.422 63 I N 1.418 122.086 120.570 0.163 0.000 2.182 63 I HA -0.302 3.868 4.170 0.001 0.000 0.248 63 I C 2.110 178.240 176.117 0.022 0.000 1.073 63 I CA 1.276 62.663 61.300 0.145 0.000 1.335 63 I CB -1.439 36.663 38.000 0.171 0.000 1.031 63 I HN 0.073 nan 8.210 nan 0.000 0.420 64 A N 0.025 122.841 122.820 -0.006 0.000 1.929 64 A HA -0.077 4.244 4.320 0.001 0.000 0.216 64 A C 2.385 179.903 177.584 -0.111 0.000 1.176 64 A CA 1.301 53.287 52.037 -0.086 0.000 0.628 64 A CB -0.702 18.276 19.000 -0.037 0.000 0.816 64 A HN 0.272 nan 8.150 nan 0.000 0.444 65 V N 0.495 120.381 119.914 -0.047 0.000 2.970 65 V HA -0.139 3.981 4.120 0.001 0.000 0.260 65 V C 1.747 177.808 176.094 -0.055 0.000 1.100 65 V CA 1.723 63.998 62.300 -0.041 0.000 1.122 65 V CB -0.634 31.188 31.823 -0.002 0.000 0.721 65 V HN 0.456 nan 8.190 nan 0.000 0.483 66 D N 0.383 120.747 120.400 -0.060 0.000 2.091 66 D HA -0.135 4.506 4.640 0.001 0.000 0.199 66 D C 2.169 178.375 176.300 -0.157 0.000 0.980 66 D CA 1.065 55.039 54.000 -0.044 0.000 0.831 66 D CB -0.158 40.668 40.800 0.043 0.000 0.987 66 D HN 0.321 nan 8.370 nan 0.000 0.460 67 K N 1.063 121.195 120.400 -0.446 0.000 2.113 67 K HA -0.188 4.132 4.320 0.001 0.000 0.208 67 K C 1.853 178.270 176.600 -0.305 0.000 1.047 67 K CA 1.327 57.155 56.287 -0.765 0.000 0.928 67 K CB 0.016 31.802 32.500 -1.190 0.000 0.716 67 K HN 0.017 nan 8.250 nan 0.000 0.446 68 A N 1.569 124.268 122.820 -0.202 0.000 1.825 68 A HA -0.217 4.104 4.320 0.001 0.000 0.214 68 A C 1.911 179.450 177.584 -0.075 0.000 1.206 68 A CA 1.828 53.800 52.037 -0.110 0.000 0.609 68 A CB -1.102 17.850 19.000 -0.080 0.000 0.851 68 A HN 0.546 nan 8.150 nan 0.000 0.445 69 N N -0.425 118.239 118.700 -0.060 0.000 2.184 69 N HA -0.197 4.543 4.740 0.001 0.000 0.190 69 N C 1.478 176.967 175.510 -0.036 0.000 1.011 69 N CA 1.622 54.649 53.050 -0.039 0.000 0.867 69 N CB -0.371 38.102 38.487 -0.024 0.000 0.993 69 N HN 0.380 nan 8.380 nan 0.000 0.433 70 L N 1.065 122.268 121.223 -0.033 0.000 1.994 70 L HA -0.096 4.244 4.340 0.001 0.000 0.208 70 L C 1.762 178.613 176.870 -0.032 0.000 1.071 70 L CA 1.797 56.635 54.840 -0.004 0.000 0.745 70 L CB -0.908 41.185 42.059 0.057 0.000 0.892 70 L HN 0.251 nan 8.230 nan 0.000 0.431 71 E N -0.178 119.998 120.200 -0.040 0.000 2.118 71 E HA -0.243 4.107 4.350 0.001 0.000 0.195 71 E C 2.296 178.840 176.600 -0.093 0.000 0.992 71 E CA 1.741 58.106 56.400 -0.057 0.000 0.804 71 E CB -0.325 29.355 29.700 -0.032 0.000 0.741 71 E HN 0.608 nan 8.360 nan 0.000 0.458 72 I N 0.376 120.904 120.570 -0.071 0.000 2.315 72 I HA -0.227 3.944 4.170 0.001 0.000 0.248 72 I C 2.457 178.520 176.117 -0.090 0.000 1.117 72 I CA 0.821 62.079 61.300 -0.071 0.000 1.404 72 I CB -0.099 37.872 38.000 -0.048 0.000 1.071 72 I HN 0.126 nan 8.210 nan 0.000 0.419 73 M N 0.340 119.892 119.600 -0.080 0.000 2.394 73 M HA -0.090 4.391 4.480 0.001 0.000 0.264 73 M C 2.055 178.282 176.300 -0.121 0.000 1.073 73 M CA 1.703 56.955 55.300 -0.079 0.000 1.111 73 M CB -0.493 32.077 32.600 -0.050 0.000 1.401 73 M HN 0.090 nan 8.290 nan 0.000 0.448 74 T N -0.037 114.413 114.554 -0.174 0.000 2.612 74 T HA -0.117 4.233 4.350 0.001 0.000 0.259 74 T C 1.734 176.161 174.700 -0.456 0.000 1.065 74 T CA 1.496 63.419 62.100 -0.295 0.000 1.167 74 T CB -0.161 68.492 68.868 -0.359 0.000 0.863 74 T HN 0.162 nan 8.240 nan 0.000 0.407 75 K N 1.066 121.128 120.400 -0.563 0.000 2.030 75 K HA -0.139 4.182 4.320 0.001 0.000 0.222 75 K C 2.233 178.712 176.600 -0.201 0.000 1.056 75 K CA 1.543 57.557 56.287 -0.455 0.000 0.957 75 K CB -0.341 32.033 32.500 -0.208 0.000 0.727 75 K HN 0.137 nan 8.250 nan 0.000 0.452 76 R N 0.497 120.916 120.500 -0.135 0.000 2.276 76 R HA -0.129 4.211 4.340 0.001 0.000 0.243 76 R C 0.750 177.015 176.300 -0.058 0.000 1.161 76 R CA 1.702 57.759 56.100 -0.073 0.000 1.007 76 R CB -0.155 30.109 30.300 -0.060 0.000 0.867 76 R HN 0.371 nan 8.270 nan 0.000 0.472 77 S N -1.014 114.638 115.700 -0.080 0.000 2.663 77 S HA 0.084 4.554 4.470 0.001 0.000 0.243 77 S C -0.019 174.578 174.600 -0.006 0.000 1.009 77 S CA -0.149 58.027 58.200 -0.040 0.000 0.988 77 S CB 0.228 63.402 63.200 -0.043 0.000 0.896 77 S HN 0.447 nan 8.310 nan 0.000 0.502 78 N N 1.653 120.362 118.700 0.015 0.000 2.708 78 N HA -0.249 4.492 4.740 0.001 0.000 0.255 78 N C -0.924 174.710 175.510 0.206 0.000 1.046 78 N CA 0.552 53.678 53.050 0.127 0.000 0.715 78 N CB -2.609 35.930 38.487 0.087 0.000 0.895 78 N HN 0.614 nan 8.380 nan 0.000 0.545 79 Y N -1.897 118.402 120.300 -0.001 0.000 2.958 79 Y HA -0.324 4.227 4.550 0.001 0.000 0.212 79 Y C 0.926 176.824 175.900 -0.004 0.000 1.168 79 Y CA 1.328 59.427 58.100 -0.001 0.000 0.896 79 Y CB -1.979 36.479 38.460 -0.004 0.000 1.183 79 Y HN 0.457 nan 8.280 nan 0.000 0.476 80 T N 0.011 114.619 114.554 0.090 0.000 2.743 80 T HA 0.621 4.971 4.350 0.001 0.000 0.293 80 T C -1.588 173.139 174.700 0.046 0.000 0.945 80 T CA -1.740 60.396 62.100 0.060 0.000 1.030 80 T CB 1.616 70.504 68.868 0.033 0.000 0.912 80 T HN 0.043 nan 8.240 nan 0.000 0.483 81 P HA 0.362 nan 4.420 nan 0.000 0.274 81 P C 0.099 177.415 177.300 0.026 0.000 1.256 81 P CA -0.921 62.199 63.100 0.033 0.000 0.795 81 P CB 0.503 32.212 31.700 0.016 0.000 1.038 82 I N -0.244 120.344 120.570 0.030 0.000 2.779 82 I HA 0.091 4.262 4.170 0.001 0.000 0.285 82 I C -0.291 175.852 176.117 0.043 0.000 1.134 82 I CA 0.136 61.460 61.300 0.040 0.000 1.398 82 I CB 0.710 38.742 38.000 0.054 0.000 1.404 82 I HN 0.206 nan 8.210 nan 0.000 0.587 83 T N 6.478 121.064 114.554 0.052 0.000 2.743 83 T HA 0.271 4.621 4.350 0.001 0.000 0.292 83 T C -0.237 174.518 174.700 0.092 0.000 0.972 83 T CA -0.579 61.554 62.100 0.055 0.000 0.967 83 T CB 0.027 68.921 68.868 0.044 0.000 0.926 83 T HN 0.517 nan 8.240 nan 0.000 0.459 84 N N 2.361 121.125 118.700 0.105 0.000 2.353 84 N HA 0.096 4.836 4.740 0.001 0.000 0.248 84 N C -0.577 175.049 175.510 0.192 0.000 1.240 84 N CA 0.119 53.276 53.050 0.179 0.000 0.862 84 N CB 0.696 39.264 38.487 0.134 0.000 1.086 84 N HN 0.279 nan 8.380 nan 0.000 0.453 85 V N 4.039 124.126 119.914 0.288 0.000 2.447 85 V HA 0.278 4.398 4.120 0.001 0.000 0.292 85 V C -2.196 174.061 176.094 0.272 0.000 1.021 85 V CA -1.731 60.693 62.300 0.208 0.000 0.850 85 V CB 1.932 33.840 31.823 0.142 0.000 1.005 85 V HN 0.520 nan 8.190 nan 0.000 0.426 86 P HA 0.200 nan 4.420 nan 0.000 0.267 86 P C -2.416 174.901 177.300 0.029 0.000 1.200 86 P CA -0.713 62.505 63.100 0.197 0.000 0.772 86 P CB 0.087 31.854 31.700 0.111 0.000 0.855 87 P HA 0.094 nan 4.420 nan 0.000 0.293 87 P C -0.684 176.525 177.300 -0.152 0.000 1.285 87 P CA 0.253 63.206 63.100 -0.246 0.000 0.775 87 P CB 0.421 31.837 31.700 -0.474 0.000 1.351 88 E N -0.921 119.148 120.200 -0.218 0.000 2.558 88 E HA 0.281 4.632 4.350 0.001 0.000 0.345 88 E C -1.856 174.560 176.600 -0.305 0.000 0.928 88 E CA -0.231 56.048 56.400 -0.203 0.000 0.774 88 E CB 0.781 30.373 29.700 -0.178 0.000 1.462 88 E HN -0.044 nan 8.360 nan 0.000 0.387 89 V N 2.274 122.033 119.914 -0.258 0.000 2.630 89 V HA 0.663 4.783 4.120 0.001 0.000 0.305 89 V C 0.136 176.112 176.094 -0.196 0.000 1.046 89 V CA -0.407 61.726 62.300 -0.278 0.000 0.934 89 V CB 1.763 33.440 31.823 -0.243 0.000 1.003 89 V HN 0.748 nan 8.190 nan 0.000 0.451 90 T N 0.491 114.942 114.554 -0.172 0.000 2.933 90 T HA 0.714 5.065 4.350 0.001 0.000 0.305 90 T C -1.043 173.698 174.700 0.069 0.000 1.092 90 T CA -0.709 61.375 62.100 -0.026 0.000 1.008 90 T CB 1.754 70.629 68.868 0.012 0.000 1.102 90 T HN 0.296 nan 8.240 nan 0.000 0.469 91 V N 3.949 123.938 119.914 0.124 0.000 2.349 91 V HA 0.519 4.639 4.120 0.001 0.000 0.284 91 V C -0.097 176.094 176.094 0.161 0.000 1.014 91 V CA -0.769 61.629 62.300 0.162 0.000 0.826 91 V CB 0.596 32.532 31.823 0.188 0.000 1.009 91 V HN 0.904 nan 8.190 nan 0.000 0.431 92 L N 2.131 123.441 121.223 0.146 0.000 2.304 92 L HA 0.893 5.234 4.340 0.001 0.000 0.268 92 L C 0.061 176.910 176.870 -0.034 0.000 1.010 92 L CA -0.560 54.342 54.840 0.104 0.000 0.813 92 L CB 1.914 44.068 42.059 0.159 0.000 1.315 92 L HN 0.424 nan 8.230 nan 0.000 0.445 93 T N -0.579 113.948 114.554 -0.046 0.000 2.829 93 T HA 0.176 4.527 4.350 0.001 0.000 0.282 93 T C 0.712 175.402 174.700 -0.018 0.000 0.990 93 T CA -0.282 61.748 62.100 -0.116 0.000 1.028 93 T CB 1.182 70.003 68.868 -0.079 0.000 0.951 93 T HN 0.862 nan 8.240 nan 0.000 0.460 94 N N 3.407 122.085 118.700 -0.036 0.000 2.036 94 N HA -0.104 4.637 4.740 0.001 0.000 0.195 94 N C 0.377 175.863 175.510 -0.040 0.000 1.037 94 N CA 1.940 54.965 53.050 -0.042 0.000 0.855 94 N CB 0.079 38.512 38.487 -0.091 0.000 1.033 94 N HN 0.674 nan 8.380 nan 0.000 0.423 95 S N -2.228 113.440 115.700 -0.052 0.000 2.661 95 S HA 0.600 5.070 4.470 0.001 0.000 0.285 95 S C -2.967 171.621 174.600 -0.020 0.000 1.138 95 S CA -1.654 56.522 58.200 -0.039 0.000 0.855 95 S CB 1.630 64.790 63.200 -0.066 0.000 1.136 95 S HN -0.055 nan 8.310 nan 0.000 0.484 96 P HA 0.063 nan 4.420 nan 0.000 0.258 96 P C -0.368 176.930 177.300 -0.002 0.000 1.187 96 P CA 0.049 63.167 63.100 0.030 0.000 0.767 96 P CB 0.227 31.947 31.700 0.033 0.000 0.770 97 V N 5.207 125.135 119.914 0.023 0.000 2.446 97 V HA 0.107 4.228 4.120 0.001 0.000 0.276 97 V C 0.113 176.115 176.094 -0.152 0.000 1.030 97 V CA 0.255 62.508 62.300 -0.079 0.000 1.033 97 V CB -0.480 31.359 31.823 0.026 0.000 0.993 97 V HN 0.576 nan 8.190 nan 0.000 0.477 98 E N 5.852 125.952 120.200 -0.167 0.000 2.248 98 E HA 0.509 4.859 4.350 0.001 0.000 0.267 98 E C -0.693 175.849 176.600 -0.096 0.000 0.877 98 E CA -1.131 55.233 56.400 -0.060 0.000 0.759 98 E CB 1.952 31.661 29.700 0.015 0.000 1.182 98 E HN 0.591 nan 8.360 nan 0.000 0.418 99 L N 3.136 124.399 121.223 0.066 0.000 2.640 99 L HA -0.171 4.169 4.340 0.001 0.000 0.300 99 L C 0.960 177.844 176.870 0.024 0.000 1.259 99 L CA 0.771 55.681 54.840 0.115 0.000 0.879 99 L CB -0.050 42.174 42.059 0.274 0.000 1.125 99 L HN 0.735 nan 8.230 nan 0.000 0.507 100 R N 0.706 121.213 120.500 0.011 0.000 3.826 100 R HA -0.236 4.105 4.340 0.001 0.000 0.295 100 R C -0.404 175.857 176.300 -0.066 0.000 1.200 100 R CA 0.719 56.809 56.100 -0.017 0.000 0.818 100 R CB -1.412 28.897 30.300 0.015 0.000 1.216 100 R HN 0.480 nan 8.270 nan 0.000 0.513 101 E N 0.472 120.600 120.200 -0.119 0.000 2.185 101 E HA 0.333 4.683 4.350 0.001 0.000 0.261 101 E C -2.492 173.965 176.600 -0.239 0.000 0.879 101 E CA -2.579 53.736 56.400 -0.142 0.000 0.756 101 E CB 1.190 30.822 29.700 -0.113 0.000 1.152 101 E HN -0.151 nan 8.360 nan 0.000 0.416 102 P HA -0.093 nan 4.420 nan 0.000 0.268 102 P C -0.588 176.483 177.300 -0.381 0.000 1.171 102 P CA 0.526 63.450 63.100 -0.295 0.000 0.761 102 P CB 0.435 32.017 31.700 -0.195 0.000 0.786 103 N N 0.255 118.638 118.700 -0.527 0.000 3.339 103 N HA 0.424 5.165 4.740 0.001 0.000 0.275 103 N C -2.102 173.152 175.510 -0.426 0.000 1.514 103 N CA -0.333 52.411 53.050 -0.510 0.000 0.879 103 N CB 1.502 39.588 38.487 -0.669 0.000 1.557 103 N HN 0.023 nan 8.380 nan 0.000 0.524 104 V N 0.467 120.254 119.914 -0.211 0.000 2.841 104 V HA 0.591 4.712 4.120 0.001 0.000 0.310 104 V C -0.290 175.798 176.094 -0.011 0.000 1.090 104 V CA -0.835 61.425 62.300 -0.066 0.000 0.930 104 V CB 1.985 33.734 31.823 -0.124 0.000 1.014 104 V HN 0.493 nan 8.190 nan 0.000 0.425 105 L N 4.152 125.270 121.223 -0.176 0.000 2.295 105 L HA 0.624 4.965 4.340 0.001 0.000 0.285 105 L C -0.814 176.059 176.870 0.005 0.000 1.035 105 L CA -0.442 54.160 54.840 -0.397 0.000 0.806 105 L CB 1.659 43.087 42.059 -1.052 0.000 1.214 105 L HN 0.568 nan 8.230 nan 0.000 0.426 106 I N 2.877 123.568 120.570 0.202 0.000 2.382 106 I HA 0.200 4.370 4.170 0.001 0.000 0.286 106 I C -0.343 176.045 176.117 0.452 0.000 1.002 106 I CA -0.336 61.237 61.300 0.456 0.000 1.135 106 I CB 1.741 40.005 38.000 0.439 0.000 1.288 106 I HN 0.515 nan 8.210 nan 0.000 0.448 107 c N 7.875 126.754 118.600 0.465 0.000 2.225 107 c HA 0.398 4.969 4.570 0.001 0.000 0.328 107 c C -0.121 174.029 174.090 0.100 0.000 1.187 107 c CA -0.546 55.848 56.329 0.108 0.000 1.665 107 c CB -0.788 41.452 42.510 -0.451 0.000 2.253 107 c HN 0.615 nan 8.230 nan 0.000 0.497 108 F N 8.475 128.371 119.950 -0.091 0.000 2.303 108 F HA 0.586 5.113 4.527 0.001 0.000 0.368 108 F C -0.279 175.336 175.800 -0.308 0.000 1.105 108 F CA -1.740 56.089 58.000 -0.285 0.000 1.153 108 F CB 0.096 39.008 39.000 -0.145 0.000 1.362 108 F HN 0.474 nan 8.300 nan 0.000 0.511 109 I N 5.732 126.104 120.570 -0.331 0.000 2.352 109 I HA 0.236 4.406 4.170 0.001 0.000 0.290 109 I C -0.013 175.918 176.117 -0.309 0.000 1.036 109 I CA 0.028 61.074 61.300 -0.423 0.000 1.336 109 I CB 0.588 38.325 38.000 -0.438 0.000 1.407 109 I HN 0.438 nan 8.210 nan 0.000 0.497 110 D N 4.899 125.077 120.400 -0.370 0.000 2.493 110 D HA 0.315 4.956 4.640 0.001 0.000 0.239 110 D C -0.458 175.892 176.300 0.085 0.000 1.049 110 D CA -0.795 53.115 54.000 -0.150 0.000 1.008 110 D CB 1.415 41.938 40.800 -0.461 0.000 1.398 110 D HN 0.348 nan 8.370 nan 0.000 0.513 111 K N 0.490 120.924 120.400 0.058 0.000 3.311 111 K HA -0.212 4.109 4.320 0.001 0.000 0.270 111 K C -0.455 176.212 176.600 0.113 0.000 0.927 111 K CA 0.655 56.959 56.287 0.029 0.000 0.706 111 K CB -1.716 30.777 32.500 -0.012 0.000 1.418 111 K HN 0.319 nan 8.250 nan 0.000 0.459 112 F N -2.580 117.329 119.950 -0.069 0.000 2.740 112 F HA 0.861 5.389 4.527 0.001 0.000 0.357 112 F C -0.002 175.828 175.800 0.051 0.000 1.141 112 F CA -0.899 57.035 58.000 -0.111 0.000 1.044 112 F CB 2.026 40.793 39.000 -0.388 0.000 1.430 112 F HN -0.084 nan 8.300 nan 0.000 0.518 113 T N 0.886 115.523 114.554 0.139 0.000 3.142 113 T HA 0.284 4.635 4.350 0.001 0.000 0.379 113 T C -3.370 171.533 174.700 0.338 0.000 1.820 113 T CA -0.912 61.279 62.100 0.151 0.000 1.086 113 T CB 0.976 69.941 68.868 0.163 0.000 1.723 113 T HN 0.741 nan 8.240 nan 0.000 0.496 114 P HA 0.270 nan 4.420 nan 0.000 0.269 114 P C -2.551 174.663 177.300 -0.144 0.000 1.215 114 P CA -1.112 62.020 63.100 0.054 0.000 0.780 114 P CB -0.283 31.500 31.700 0.139 0.000 0.898 115 P HA 0.040 nan 4.420 nan 0.000 0.238 115 P C -0.723 176.030 177.300 -0.912 0.000 1.729 115 P CA 0.397 62.681 63.100 -1.359 0.000 1.055 115 P CB -0.413 29.601 31.700 -2.811 0.000 1.980 116 V N 1.983 121.792 119.914 -0.175 0.000 2.655 116 V HA 0.486 4.607 4.120 0.001 0.000 0.301 116 V C -0.361 175.699 176.094 -0.058 0.000 1.082 116 V CA -0.864 61.328 62.300 -0.180 0.000 0.899 116 V CB 2.597 34.109 31.823 -0.518 0.000 1.014 116 V HN 0.157 nan 8.190 nan 0.000 0.429 117 V N 4.199 124.110 119.914 -0.005 0.000 2.966 117 V HA 0.552 4.673 4.120 0.001 0.000 0.288 117 V C -1.655 174.351 176.094 -0.147 0.000 1.380 117 V CA -0.405 61.809 62.300 -0.144 0.000 0.966 117 V CB 2.575 34.244 31.823 -0.257 0.000 1.115 117 V HN 0.902 nan 8.190 nan 0.000 0.436 118 N N 3.962 122.541 118.700 -0.202 0.000 2.438 118 N HA 0.665 5.406 4.740 0.001 0.000 0.282 118 N C -0.910 174.445 175.510 -0.259 0.000 1.037 118 N CA -0.146 52.799 53.050 -0.175 0.000 0.942 118 N CB 2.022 40.423 38.487 -0.143 0.000 1.136 118 N HN 0.521 nan 8.380 nan 0.000 0.481 119 V N 1.771 121.490 119.914 -0.325 0.000 2.531 119 V HA 0.473 4.593 4.120 0.001 0.000 0.301 119 V C -0.145 175.662 176.094 -0.479 0.000 1.034 119 V CA -0.556 61.414 62.300 -0.550 0.000 0.865 119 V CB 1.956 33.141 31.823 -1.062 0.000 0.995 119 V HN 0.597 nan 8.190 nan 0.000 0.424 120 T N 3.261 117.567 114.554 -0.414 0.000 2.861 120 T HA 0.496 4.846 4.350 0.001 0.000 0.287 120 T C -0.952 173.603 174.700 -0.241 0.000 1.003 120 T CA -0.388 61.565 62.100 -0.245 0.000 0.977 120 T CB 1.274 70.077 68.868 -0.107 0.000 0.996 120 T HN 0.565 nan 8.240 nan 0.000 0.448 121 W N 2.438 123.723 121.300 -0.025 0.000 2.438 121 W HA 0.679 5.339 4.660 0.001 0.000 0.324 121 W C -0.596 175.954 176.519 0.053 0.000 1.119 121 W CA -0.866 56.493 57.345 0.024 0.000 1.221 121 W CB 0.900 30.394 29.460 0.058 0.000 1.253 121 W HN 0.306 nan 8.180 nan 0.000 0.555 122 L N 3.959 125.410 121.223 0.380 0.000 2.404 122 L HA 0.442 4.782 4.340 0.001 0.000 0.272 122 L C -0.104 176.868 176.870 0.170 0.000 0.980 122 L CA -0.956 54.014 54.840 0.217 0.000 0.836 122 L CB 1.688 43.828 42.059 0.136 0.000 1.238 122 L HN 0.343 nan 8.230 nan 0.000 0.408 123 R N 4.829 125.359 120.500 0.050 0.000 2.230 123 R HA 0.269 4.610 4.340 0.001 0.000 0.337 123 R C -0.658 175.543 176.300 -0.166 0.000 1.063 123 R CA -0.326 55.618 56.100 -0.261 0.000 0.935 123 R CB 0.294 30.433 30.300 -0.269 0.000 1.121 123 R HN 0.752 nan 8.270 nan 0.000 0.486 124 N N 3.380 121.989 118.700 -0.151 0.000 2.610 124 N HA -0.164 4.576 4.740 0.001 0.000 0.271 124 N C 0.575 176.078 175.510 -0.012 0.000 1.146 124 N CA 1.102 54.116 53.050 -0.060 0.000 0.711 124 N CB -1.197 37.247 38.487 -0.072 0.000 0.883 124 N HN 1.054 nan 8.380 nan 0.000 0.548 125 G N -0.216 108.596 108.800 0.020 0.000 2.291 125 G HA2 -0.381 3.580 3.960 0.001 0.000 0.287 125 G HA3 -0.381 3.580 3.960 0.001 0.000 0.287 125 G C 0.111 175.028 174.900 0.028 0.000 0.998 125 G CA 1.514 46.631 45.100 0.029 0.000 0.728 125 G HN 0.665 nan 8.290 nan 0.000 0.519 126 K N 0.191 120.609 120.400 0.030 0.000 2.259 126 K HA 0.469 4.789 4.320 0.001 0.000 0.252 126 K C -2.811 173.828 176.600 0.065 0.000 0.936 126 K CA -2.256 54.054 56.287 0.038 0.000 0.810 126 K CB 2.315 34.831 32.500 0.028 0.000 1.143 126 K HN -0.102 nan 8.250 nan 0.000 0.427 127 P HA 0.022 nan 4.420 nan 0.000 0.275 127 P C -1.098 176.269 177.300 0.111 0.000 1.227 127 P CA -0.530 62.627 63.100 0.094 0.000 0.781 127 P CB 0.832 32.573 31.700 0.069 0.000 0.906 128 V N 2.598 122.608 119.914 0.160 0.000 2.495 128 V HA 0.584 4.705 4.120 0.001 0.000 0.298 128 V C -0.499 175.695 176.094 0.165 0.000 1.031 128 V CA -0.188 62.206 62.300 0.156 0.000 0.871 128 V CB 1.815 33.747 31.823 0.181 0.000 0.988 128 V HN 0.579 nan 8.190 nan 0.000 0.432 129 T N 2.989 117.618 114.554 0.125 0.000 3.630 129 T HA 0.472 4.823 4.350 0.001 0.000 0.238 129 T C -0.244 174.516 174.700 0.100 0.000 1.195 129 T CA 0.063 62.235 62.100 0.120 0.000 1.433 129 T CB -0.347 68.577 68.868 0.094 0.000 0.940 129 T HN 1.146 nan 8.240 nan 0.000 0.641 130 T N -2.404 112.210 114.554 0.100 0.000 3.012 130 T HA 0.592 4.943 4.350 0.001 0.000 0.330 130 T C 0.988 175.726 174.700 0.063 0.000 1.321 130 T CA -0.100 62.045 62.100 0.074 0.000 1.067 130 T CB 1.406 70.310 68.868 0.060 0.000 1.235 130 T HN 0.653 nan 8.240 nan 0.000 0.479 131 G N 0.699 109.533 108.800 0.056 0.000 2.238 131 G HA2 -0.266 3.694 3.960 0.001 0.000 0.270 131 G HA3 -0.266 3.694 3.960 0.001 0.000 0.270 131 G C 0.481 175.419 174.900 0.063 0.000 0.977 131 G CA 0.428 45.553 45.100 0.041 0.000 0.639 131 G HN 1.711 nan 8.290 nan 0.000 0.544 132 V N 1.257 121.232 119.914 0.101 0.000 2.811 132 V HA 0.657 4.778 4.120 0.001 0.000 0.302 132 V C 0.464 176.675 176.094 0.196 0.000 1.063 132 V CA 0.885 63.292 62.300 0.177 0.000 1.088 132 V CB 1.621 33.615 31.823 0.285 0.000 0.982 132 V HN 1.592 nan 8.190 nan 0.000 0.485 133 S N 4.902 120.750 115.700 0.248 0.000 2.537 133 S HA 0.675 5.146 4.470 0.001 0.000 0.270 133 S C -1.006 173.615 174.600 0.036 0.000 1.142 133 S CA -0.741 57.566 58.200 0.179 0.000 0.870 133 S CB 1.826 65.163 63.200 0.228 0.000 1.112 133 S HN 1.052 nan 8.310 nan 0.000 0.466 134 E N 0.453 120.563 120.200 -0.151 0.000 2.393 134 E HA 0.764 5.115 4.350 0.001 0.000 0.265 134 E C -0.797 175.664 176.600 -0.232 0.000 0.941 134 E CA -1.080 55.017 56.400 -0.505 0.000 0.801 134 E CB 1.726 30.888 29.700 -0.896 0.000 1.313 134 E HN 0.746 nan 8.360 nan 0.000 0.435 135 T N -2.220 112.180 114.554 -0.258 0.000 2.940 135 T HA 0.532 4.883 4.350 0.001 0.000 0.288 135 T C 0.680 175.270 174.700 -0.183 0.000 1.045 135 T CA -0.347 61.694 62.100 -0.098 0.000 1.018 135 T CB 1.293 70.181 68.868 0.033 0.000 1.151 135 T HN 0.667 nan 8.240 nan 0.000 0.529 136 V N -0.592 119.217 119.914 -0.176 0.000 3.751 136 V HA 0.533 4.654 4.120 0.001 0.000 0.279 136 V C -0.173 175.877 176.094 -0.073 0.000 1.010 136 V CA -0.874 61.330 62.300 -0.161 0.000 1.015 136 V CB -0.509 31.147 31.823 -0.279 0.000 1.240 136 V HN 0.723 nan 8.190 nan 0.000 0.438 137 F N 1.492 121.499 119.950 0.095 0.000 2.438 137 F HA 0.540 5.067 4.527 0.001 0.000 0.360 137 F C 0.085 176.042 175.800 0.263 0.000 1.118 137 F CA -0.259 57.861 58.000 0.200 0.000 1.164 137 F CB 0.148 39.245 39.000 0.161 0.000 1.131 137 F HN 0.232 nan 8.300 nan 0.000 0.527 138 L N 6.941 128.350 121.223 0.310 0.000 2.326 138 L HA 0.389 4.730 4.340 0.001 0.000 0.278 138 L C -1.946 174.990 176.870 0.110 0.000 1.092 138 L CA -1.856 53.103 54.840 0.198 0.000 0.810 138 L CB 0.155 42.317 42.059 0.172 0.000 1.153 138 L HN 0.345 nan 8.230 nan 0.000 0.439 139 P HA 0.205 nan 4.420 nan 0.000 0.271 139 P C -0.865 176.323 177.300 -0.188 0.000 1.218 139 P CA -0.393 62.588 63.100 -0.198 0.000 0.780 139 P CB 0.996 32.609 31.700 -0.144 0.000 0.901 140 R N 0.944 121.271 120.500 -0.288 0.000 2.892 140 R HA 0.259 4.600 4.340 0.001 0.000 0.265 140 R C 1.349 177.478 176.300 -0.285 0.000 1.025 140 R CA -0.787 55.175 56.100 -0.231 0.000 0.982 140 R CB 1.272 31.431 30.300 -0.234 0.000 1.185 140 R HN 0.445 nan 8.270 nan 0.000 0.484 141 E N 0.894 120.940 120.200 -0.256 0.000 2.338 141 E HA -0.152 4.198 4.350 0.001 0.000 0.197 141 E C -0.013 176.251 176.600 -0.559 0.000 1.007 141 E CA 1.243 57.449 56.400 -0.323 0.000 0.849 141 E CB 0.117 29.692 29.700 -0.208 0.000 0.774 141 E HN 0.527 nan 8.360 nan 0.000 0.506 142 D N -1.483 118.629 120.400 -0.480 0.000 2.368 142 D HA -0.049 4.591 4.640 0.001 0.000 0.218 142 D C -0.103 175.921 176.300 -0.461 0.000 1.112 142 D CA -0.217 53.500 54.000 -0.473 0.000 0.834 142 D CB -0.109 40.556 40.800 -0.226 0.000 0.953 142 D HN 0.040 nan 8.370 nan 0.000 0.505 143 H N -0.972 117.957 119.070 -0.235 0.000 2.899 143 H HA -0.149 4.407 4.556 0.001 0.000 0.282 143 H C 0.011 175.066 175.328 -0.456 0.000 1.198 143 H CA 0.566 56.418 56.048 -0.326 0.000 1.140 143 H CB -2.069 27.571 29.762 -0.203 0.000 1.317 143 H HN 0.370 nan 8.280 nan 0.000 0.375 144 L N -1.303 119.668 121.223 -0.421 0.000 2.805 144 L HA 0.655 4.995 4.340 0.001 0.000 0.242 144 L C 0.544 176.909 176.870 -0.842 0.000 1.180 144 L CA -0.770 53.813 54.840 -0.427 0.000 1.001 144 L CB 0.604 42.533 42.059 -0.217 0.000 1.864 144 L HN -0.117 nan 8.230 nan 0.000 0.551 145 F N -1.135 118.502 119.950 -0.521 0.000 2.650 145 F HA 0.665 5.192 4.527 0.001 0.000 0.320 145 F C -0.239 175.290 175.800 -0.451 0.000 1.091 145 F CA -0.729 56.944 58.000 -0.546 0.000 0.962 145 F CB 1.849 40.396 39.000 -0.755 0.000 1.363 145 F HN 0.156 nan 8.300 nan 0.000 0.482 146 R N 1.295 121.820 120.500 0.041 0.000 2.698 146 R HA 0.668 5.009 4.340 0.001 0.000 0.275 146 R C -1.772 174.630 176.300 0.170 0.000 1.001 146 R CA -0.763 55.433 56.100 0.160 0.000 0.896 146 R CB 2.321 32.720 30.300 0.164 0.000 1.218 146 R HN 0.766 nan 8.270 nan 0.000 0.462 147 K N 2.496 122.939 120.400 0.071 0.000 2.536 147 K HA 0.490 4.810 4.320 0.001 0.000 0.269 147 K C -1.770 174.666 176.600 -0.273 0.000 0.965 147 K CA -0.613 55.639 56.287 -0.059 0.000 0.860 147 K CB 1.366 33.796 32.500 -0.117 0.000 1.423 147 K HN 0.357 nan 8.250 nan 0.000 0.438 148 F N 0.670 120.546 119.950 -0.124 0.000 2.565 148 F HA 0.414 4.942 4.527 0.001 0.000 0.313 148 F C -0.506 174.977 175.800 -0.530 0.000 1.091 148 F CA -0.544 57.308 58.000 -0.247 0.000 0.915 148 F CB 2.022 40.812 39.000 -0.350 0.000 1.208 148 F HN 0.513 nan 8.300 nan 0.000 0.453 149 H N 0.820 119.713 119.070 -0.294 0.000 2.637 149 H HA 0.585 5.141 4.556 0.001 0.000 0.363 149 H C -1.534 173.753 175.328 -0.068 0.000 1.131 149 H CA -0.732 55.182 56.048 -0.223 0.000 1.183 149 H CB 1.634 31.309 29.762 -0.145 0.000 1.637 149 H HN 0.363 nan 8.280 nan 0.000 0.531 150 Y N 1.852 122.438 120.300 0.477 0.000 2.409 150 Y HA 0.458 5.009 4.550 0.001 0.000 0.343 150 Y C -1.011 174.970 175.900 0.135 0.000 0.973 150 Y CA -1.187 57.087 58.100 0.290 0.000 1.064 150 Y CB 1.702 40.229 38.460 0.112 0.000 1.207 150 Y HN 0.386 nan 8.280 nan 0.000 0.452 151 L N 6.660 127.812 121.223 -0.120 0.000 2.518 151 L HA 0.600 4.941 4.340 0.001 0.000 0.262 151 L C -2.969 173.686 176.870 -0.359 0.000 0.982 151 L CA -2.280 52.209 54.840 -0.586 0.000 0.873 151 L CB 1.665 42.652 42.059 -1.788 0.000 1.198 151 L HN 0.267 nan 8.230 nan 0.000 0.427 152 P HA 0.328 nan 4.420 nan 0.000 0.281 152 P C -1.173 176.095 177.300 -0.053 0.000 1.252 152 P CA 0.072 63.109 63.100 -0.104 0.000 0.778 152 P CB 0.894 32.534 31.700 -0.100 0.000 0.895 153 F N 2.653 122.404 119.950 -0.331 0.000 2.849 153 F HA 0.754 5.282 4.527 0.001 0.000 0.341 153 F C -1.939 173.756 175.800 -0.175 0.000 1.185 153 F CA -1.802 56.032 58.000 -0.278 0.000 1.007 153 F CB 0.535 39.234 39.000 -0.501 0.000 1.454 153 F HN 0.086 nan 8.300 nan 0.000 0.518 154 L N 2.354 123.497 121.223 -0.133 0.000 2.427 154 L HA 0.616 4.956 4.340 0.001 0.000 0.264 154 L C -2.806 174.055 176.870 -0.014 0.000 0.989 154 L CA -2.685 52.023 54.840 -0.219 0.000 0.865 154 L CB 0.981 43.011 42.059 -0.047 0.000 1.209 154 L HN 0.339 nan 8.230 nan 0.000 0.430 155 P HA 0.010 nan 4.420 nan 0.000 0.247 155 P C -0.751 176.666 177.300 0.195 0.000 1.141 155 P CA 0.672 63.846 63.100 0.124 0.000 0.858 155 P CB 0.219 31.775 31.700 -0.240 0.000 0.804 156 S N 2.163 118.080 115.700 0.362 0.000 2.501 156 S HA 0.309 4.780 4.470 0.001 0.000 0.301 156 S C 1.434 176.256 174.600 0.369 0.000 1.096 156 S CA -0.362 58.021 58.200 0.305 0.000 1.063 156 S CB 1.129 64.476 63.200 0.245 0.000 1.042 156 S HN 0.392 nan 8.310 nan 0.000 0.494 157 T N 2.010 116.750 114.554 0.310 0.000 2.915 157 T HA 0.006 4.357 4.350 0.001 0.000 0.269 157 T C 0.985 175.762 174.700 0.129 0.000 1.071 157 T CA 1.265 63.500 62.100 0.225 0.000 1.132 157 T CB -0.268 68.664 68.868 0.105 0.000 0.878 157 T HN 0.648 nan 8.240 nan 0.000 0.479 158 E N 1.289 121.559 120.200 0.117 0.000 2.442 158 E HA 0.138 4.488 4.350 0.001 0.000 0.195 158 E C 0.199 176.835 176.600 0.059 0.000 1.030 158 E CA 0.195 56.638 56.400 0.070 0.000 0.869 158 E CB 0.030 29.763 29.700 0.056 0.000 0.857 158 E HN 0.636 nan 8.360 nan 0.000 0.505 159 D N 0.471 120.928 120.400 0.094 0.000 2.253 159 D HA 0.304 4.945 4.640 0.001 0.000 0.249 159 D C -0.432 175.865 176.300 -0.006 0.000 1.049 159 D CA -0.365 53.647 54.000 0.019 0.000 0.929 159 D CB 2.608 43.429 40.800 0.035 0.000 1.176 159 D HN -0.258 nan 8.370 nan 0.000 0.437 160 V N 2.060 121.880 119.914 -0.157 0.000 2.686 160 V HA 0.297 4.417 4.120 0.001 0.000 0.306 160 V C -1.349 174.587 176.094 -0.263 0.000 1.065 160 V CA -0.616 61.628 62.300 -0.094 0.000 0.894 160 V CB 1.567 33.422 31.823 0.054 0.000 1.004 160 V HN 0.407 nan 8.190 nan 0.000 0.424 161 Y N 2.287 122.630 120.300 0.072 0.000 2.509 161 Y HA 0.681 5.231 4.550 0.001 0.000 0.341 161 Y C -0.006 175.987 175.900 0.155 0.000 1.038 161 Y CA -0.865 57.307 58.100 0.121 0.000 1.089 161 Y CB 1.886 40.391 38.460 0.075 0.000 1.241 161 Y HN 0.496 nan 8.280 nan 0.000 0.468 162 D N 0.875 121.501 120.400 0.376 0.000 2.896 162 D HA 0.185 4.825 4.640 0.001 0.000 0.241 162 D C -1.501 174.943 176.300 0.240 0.000 1.188 162 D CA -0.321 53.858 54.000 0.299 0.000 0.879 162 D CB 2.479 43.417 40.800 0.230 0.000 1.553 162 D HN 0.546 nan 8.370 nan 0.000 0.515 163 c N 3.588 122.229 118.600 0.068 0.000 2.223 163 c HA 0.451 5.022 4.570 0.001 0.000 0.324 163 c C 0.382 174.323 174.090 -0.248 0.000 1.196 163 c CA -0.620 55.528 56.329 -0.300 0.000 1.628 163 c CB -0.807 41.370 42.510 -0.556 0.000 2.229 163 c HN 0.534 nan 8.230 nan 0.000 0.486 164 R N 4.771 125.125 120.500 -0.244 0.000 2.254 164 R HA 0.669 5.010 4.340 0.001 0.000 0.318 164 R C -1.365 174.767 176.300 -0.279 0.000 1.031 164 R CA -0.209 55.775 56.100 -0.192 0.000 0.905 164 R CB 0.852 31.080 30.300 -0.120 0.000 1.050 164 R HN 0.634 nan 8.270 nan 0.000 0.456 165 V N 5.359 125.122 119.914 -0.250 0.000 2.483 165 V HA 0.260 4.381 4.120 0.001 0.000 0.297 165 V C -0.909 175.060 176.094 -0.209 0.000 1.027 165 V CA -0.717 61.411 62.300 -0.288 0.000 0.855 165 V CB 1.761 33.382 31.823 -0.338 0.000 0.995 165 V HN 0.903 nan 8.190 nan 0.000 0.424 166 E N 3.712 123.792 120.200 -0.201 0.000 2.185 166 E HA 0.637 4.988 4.350 0.001 0.000 0.261 166 E C -1.059 175.443 176.600 -0.163 0.000 0.879 166 E CA -0.818 55.495 56.400 -0.146 0.000 0.756 166 E CB 2.131 31.762 29.700 -0.115 0.000 1.152 166 E HN 0.755 nan 8.360 nan 0.000 0.416 167 H N 2.337 121.264 119.070 -0.239 0.000 2.622 167 H HA 0.214 4.771 4.556 0.001 0.000 0.363 167 H C -0.179 175.086 175.328 -0.105 0.000 1.151 167 H CA -0.879 55.004 56.048 -0.276 0.000 1.184 167 H CB 0.798 30.404 29.762 -0.259 0.000 1.643 167 H HN 0.596 nan 8.280 nan 0.000 0.531 168 W N 2.463 123.339 121.300 -0.706 0.000 2.364 168 W HA -0.058 4.603 4.660 0.001 0.000 0.281 168 W C 1.826 178.128 176.519 -0.362 0.000 1.219 168 W CA 1.638 58.705 57.345 -0.463 0.000 1.220 168 W CB -1.061 28.168 29.460 -0.385 0.000 1.127 168 W HN 0.844 nan 8.180 nan 0.000 0.556 169 G N -0.174 108.478 108.800 -0.246 0.000 2.848 169 G HA2 0.110 4.070 3.960 0.001 0.000 0.208 169 G HA3 0.110 4.070 3.960 0.001 0.000 0.208 169 G C 0.486 175.434 174.900 0.080 0.000 1.152 169 G CA -0.154 44.980 45.100 0.056 0.000 0.789 169 G HN -0.013 nan 8.290 nan 0.000 0.531 170 L N 0.497 121.751 121.223 0.051 0.000 2.309 170 L HA 0.317 4.657 4.340 0.001 0.000 0.282 170 L C 0.517 177.399 176.870 0.020 0.000 1.036 170 L CA -0.904 53.956 54.840 0.033 0.000 0.806 170 L CB 1.653 43.720 42.059 0.013 0.000 1.220 170 L HN 0.009 nan 8.230 nan 0.000 0.429 171 D N 1.137 121.544 120.400 0.012 0.000 2.077 171 D HA -0.082 4.558 4.640 0.001 0.000 0.196 171 D C 0.533 176.836 176.300 0.005 0.000 0.986 171 D CA 1.378 55.383 54.000 0.008 0.000 0.829 171 D CB 0.478 41.280 40.800 0.003 0.000 0.983 171 D HN 0.620 nan 8.370 nan 0.000 0.453 172 E N 1.106 121.303 120.200 -0.004 0.000 2.339 172 E HA 0.430 4.780 4.350 0.001 0.000 0.262 172 E C -2.843 173.744 176.600 -0.021 0.000 0.934 172 E CA -2.024 54.371 56.400 -0.009 0.000 0.802 172 E CB 1.241 30.935 29.700 -0.012 0.000 1.275 172 E HN -0.251 nan 8.360 nan 0.000 0.427 173 P HA 0.051 nan 4.420 nan 0.000 0.271 173 P C -0.805 176.463 177.300 -0.054 0.000 1.233 173 P CA -0.241 62.828 63.100 -0.051 0.000 0.795 173 P CB 0.250 31.919 31.700 -0.052 0.000 0.936 174 L N 0.964 122.140 121.223 -0.078 0.000 2.386 174 L HA 0.496 4.837 4.340 0.001 0.000 0.271 174 L C -1.535 175.285 176.870 -0.082 0.000 0.993 174 L CA -0.299 54.495 54.840 -0.077 0.000 0.819 174 L CB 1.226 43.227 42.059 -0.096 0.000 1.294 174 L HN 0.162 nan 8.230 nan 0.000 0.414 175 L N 5.223 126.417 121.223 -0.048 0.000 2.356 175 L HA 0.578 4.919 4.340 0.001 0.000 0.277 175 L C -0.488 176.390 176.870 0.014 0.000 0.996 175 L CA -0.827 54.000 54.840 -0.021 0.000 0.822 175 L CB 1.616 43.682 42.059 0.012 0.000 1.256 175 L HN 0.465 nan 8.230 nan 0.000 0.413 176 K N 1.774 122.187 120.400 0.022 0.000 2.206 176 K HA 0.409 4.729 4.320 0.001 0.000 0.264 176 K C -0.984 175.726 176.600 0.184 0.000 0.967 176 K CA -0.755 55.578 56.287 0.077 0.000 0.844 176 K CB 1.886 34.402 32.500 0.028 0.000 1.099 176 K HN 0.438 nan 8.250 nan 0.000 0.441 177 H N 0.777 119.916 119.070 0.115 0.000 2.479 177 H HA 0.502 5.058 4.556 0.001 0.000 0.335 177 H C -1.414 174.074 175.328 0.267 0.000 1.142 177 H CA -0.319 55.827 56.048 0.162 0.000 1.234 177 H CB 0.976 30.790 29.762 0.087 0.000 1.503 177 H HN 0.625 nan 8.280 nan 0.000 0.510 178 W N 4.291 125.292 121.300 -0.499 0.000 3.296 178 W HA 0.403 5.063 4.660 0.001 0.000 0.314 178 W C -1.778 174.548 176.519 -0.323 0.000 1.238 178 W CA -0.493 56.688 57.345 -0.273 0.000 1.193 178 W CB 1.309 30.717 29.460 -0.087 0.000 1.383 178 W HN 0.817 nan 8.180 nan 0.000 0.545 179 E N 4.348 123.831 120.200 -1.194 0.000 2.396 179 E HA 0.245 4.595 4.350 0.001 0.000 0.280 179 E C -1.844 174.060 176.600 -1.161 0.000 1.065 179 E CA -1.044 54.806 56.400 -0.916 0.000 0.831 179 E CB 1.382 30.872 29.700 -0.350 0.000 1.272 179 E HN 0.446 nan 8.360 nan 0.000 0.443 180 F N 2.411 121.890 119.950 -0.786 0.000 2.543 180 F HA 0.087 4.615 4.527 0.001 0.000 0.375 180 F C -0.079 175.557 175.800 -0.272 0.000 1.075 180 F CA 0.341 58.086 58.000 -0.424 0.000 1.225 180 F CB 0.322 39.282 39.000 -0.067 0.000 1.099 180 F HN 0.603 nan 8.300 nan 0.000 0.561 181 D N 4.542 124.972 120.400 0.049 0.000 3.360 181 D HA -0.126 4.515 4.640 0.001 0.000 0.253 181 D C 0.219 176.453 176.300 -0.111 0.000 1.039 181 D CA 0.459 54.368 54.000 -0.153 0.000 0.980 181 D CB -0.895 39.724 40.800 -0.301 0.000 0.986 181 D HN 0.949 nan 8.370 nan 0.000 0.422 182 A N 0.000 122.775 122.820 -0.074 0.000 2.254 182 A HA 0.000 4.321 4.320 0.001 0.000 0.244 182 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 182 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486