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 2qpq_1_B DATA FIRST_RESID 5 DATA SEQUENCE FPNKPLDIIV TFPXXXXXXM LARLIGNYLT ESLGQTAVVE NRPGASGNVG DATA SEQUENCE ARLVADRAPD GYSLLMVNSS FAVNPGVFRN LPFDPKKDFA AVINVAYVPS DATA SEQUENCE VFVVPAGSKY KTLGELMAAA KQTNTQVTYG ScGNGTPQHL AGELLNVSAK DATA SEQUENCE THMVHVPYKG cGPALNDVLG SQIGLAVVTA SSAIPFIKAG KLQALAVTSK DATA SEQUENCE ERSALLPEVP TVAEQGVAGY ELNQWHGLLV PGATPMAVRQ KLYDGIAKVM DATA SEQUENCE QRDDVQKKLA DLGYSTASDG PEVFQKMVET DIDRFSALTK QIGLKVD 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.806 175.800 0.010 0.000 0.967 5 F CA 0.000 58.025 58.000 0.042 0.000 1.383 5 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 6 P HA 0.332 nan 4.420 nan 0.000 0.293 6 P C -0.677 176.506 177.300 -0.194 0.000 1.313 6 P CA -0.426 62.065 63.100 -1.015 0.000 0.787 6 P CB 0.978 32.085 31.700 -0.988 0.000 0.910 7 N N 2.782 121.530 118.700 0.080 0.000 2.280 7 N HA 0.020 4.758 4.740 -0.003 0.000 0.192 7 N C 0.135 175.626 175.510 -0.032 0.000 1.109 7 N CA -0.427 52.637 53.050 0.023 0.000 0.855 7 N CB 0.358 38.871 38.487 0.044 0.000 0.974 7 N HN 0.463 nan 8.380 nan 0.000 0.482 8 K N -0.412 119.975 120.400 -0.022 0.000 2.578 8 K HA 0.508 4.826 4.320 -0.003 0.000 0.287 8 K C -3.467 173.131 176.600 -0.004 0.000 1.010 8 K CA -1.727 54.504 56.287 -0.093 0.000 0.889 8 K CB 1.252 33.598 32.500 -0.257 0.000 1.514 8 K HN -0.303 nan 8.250 nan 0.000 0.424 9 P HA 0.099 nan 4.420 nan 0.000 0.269 9 P C -0.673 176.692 177.300 0.107 0.000 1.209 9 P CA -0.250 62.867 63.100 0.028 0.000 0.776 9 P CB 0.408 32.110 31.700 0.002 0.000 0.876 10 L N 1.600 122.896 121.223 0.121 0.000 2.431 10 L HA 0.491 4.829 4.340 -0.003 0.000 0.260 10 L C 0.421 177.359 176.870 0.114 0.000 1.098 10 L CA -0.306 54.637 54.840 0.172 0.000 0.800 10 L CB 0.577 42.713 42.059 0.129 0.000 1.210 10 L HN 0.302 nan 8.230 nan 0.000 0.465 11 D N 1.155 121.630 120.400 0.125 0.000 2.542 11 D HA 0.430 5.068 4.640 -0.003 0.000 0.252 11 D C -0.985 175.366 176.300 0.085 0.000 1.222 11 D CA -0.245 53.809 54.000 0.089 0.000 0.895 11 D CB 0.993 41.844 40.800 0.086 0.000 1.207 11 D HN 0.243 nan 8.370 nan 0.000 0.558 12 I N 4.481 125.093 120.570 0.069 0.000 2.312 12 I HA 0.306 4.475 4.170 -0.003 0.000 0.290 12 I C -0.076 176.078 176.117 0.063 0.000 1.008 12 I CA -0.792 60.549 61.300 0.068 0.000 1.226 12 I CB 1.284 39.321 38.000 0.061 0.000 1.371 12 I HN 0.262 nan 8.210 nan 0.000 0.468 13 I N 7.521 128.131 120.570 0.067 0.000 2.304 13 I HA 0.251 4.420 4.170 -0.003 0.000 0.291 13 I C 0.085 176.245 176.117 0.072 0.000 1.018 13 I CA -0.568 60.770 61.300 0.063 0.000 1.260 13 I CB 1.232 39.270 38.000 0.062 0.000 1.390 13 I HN 0.147 nan 8.210 nan 0.000 0.475 14 V N 6.165 126.125 119.914 0.077 0.000 2.432 14 V HA 0.159 4.278 4.120 -0.003 0.000 0.275 14 V C 1.509 177.672 176.094 0.114 0.000 1.043 14 V CA -0.397 61.968 62.300 0.108 0.000 0.925 14 V CB 1.179 33.070 31.823 0.114 0.000 0.985 14 V HN 0.892 nan 8.190 nan 0.000 0.466 15 T N 0.674 115.326 114.554 0.163 0.000 3.072 15 T HA 0.131 4.479 4.350 -0.003 0.000 0.266 15 T C 0.176 174.868 174.700 -0.014 0.000 1.127 15 T CA 0.804 62.971 62.100 0.112 0.000 1.107 15 T CB -0.221 68.772 68.868 0.209 0.000 0.910 15 T HN 0.273 nan 8.240 nan 0.000 0.513 16 F N 1.514 121.503 119.950 0.066 0.000 2.593 16 F HA 0.633 5.159 4.527 -0.003 0.000 0.320 16 F C -2.388 173.448 175.800 0.060 0.000 1.060 16 F CA -2.487 55.553 58.000 0.067 0.000 0.940 16 F CB 1.764 40.812 39.000 0.079 0.000 1.268 16 F HN -0.190 nan 8.300 nan 0.000 0.475 25 L N 2.551 123.725 121.223 -0.082 0.000 3.030 25 L HA 0.762 5.100 4.340 -0.003 0.000 0.252 25 L C -0.786 176.042 176.870 -0.069 0.000 1.316 25 L CA 0.602 55.355 54.840 -0.145 0.000 0.975 25 L CB -0.263 41.577 42.059 -0.364 0.000 1.357 25 L HN 0.448 nan 8.230 nan 0.000 0.534 26 A N 0.493 123.306 122.820 -0.012 0.000 2.515 26 A HA 0.673 4.991 4.320 -0.003 0.000 0.292 26 A C 0.616 178.208 177.584 0.014 0.000 1.065 26 A CA 0.127 52.157 52.037 -0.011 0.000 0.641 26 A CB 1.039 20.031 19.000 -0.013 0.000 1.306 26 A HN 0.292 nan 8.150 nan 0.000 0.441 27 R N -2.232 118.273 120.500 0.009 0.000 1.196 27 R HA -0.286 4.052 4.340 -0.003 0.000 0.018 27 R C 1.485 177.766 176.300 -0.031 0.000 0.961 27 R CA 2.374 58.467 56.100 -0.011 0.000 1.985 27 R CB -1.960 28.335 30.300 -0.008 0.000 0.134 27 R HN 1.308 nan 8.270 nan 0.000 0.731 28 L N 0.833 122.044 121.223 -0.021 0.000 2.046 28 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 28 L C 2.097 179.009 176.870 0.069 0.000 1.077 28 L CA 2.245 57.090 54.840 0.009 0.000 0.747 28 L CB -0.216 41.863 42.059 0.033 0.000 0.896 28 L HN 0.465 nan 8.230 nan 0.000 0.432 29 I N -0.604 119.996 120.570 0.049 0.000 2.142 29 I HA -0.244 3.925 4.170 -0.003 0.000 0.240 29 I C 2.524 178.666 176.117 0.043 0.000 1.078 29 I CA 1.478 62.815 61.300 0.061 0.000 1.343 29 I CB -1.238 36.781 38.000 0.031 0.000 1.046 29 I HN 0.395 nan 8.210 nan 0.000 0.405 30 G N 0.644 109.449 108.800 0.008 0.000 2.442 30 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.219 30 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.219 30 G C 1.376 176.244 174.900 -0.053 0.000 1.141 30 G CA 1.244 46.338 45.100 -0.010 0.000 0.763 30 G HN 0.405 nan 8.290 nan 0.000 0.554 31 N N -0.497 118.133 118.700 -0.117 0.000 2.289 31 N HA -0.112 4.626 4.740 -0.003 0.000 0.184 31 N C 1.201 176.472 175.510 -0.397 0.000 1.016 31 N CA 1.043 53.923 53.050 -0.284 0.000 0.872 31 N CB -0.213 38.031 38.487 -0.404 0.000 0.973 31 N HN 0.417 nan 8.380 nan 0.000 0.433 32 Y N -0.968 119.317 120.300 -0.026 0.000 2.557 32 Y HA 0.314 4.862 4.550 -0.003 0.000 0.247 32 Y C 1.214 177.096 175.900 -0.031 0.000 1.164 32 Y CA -0.586 57.496 58.100 -0.029 0.000 1.218 32 Y CB 0.114 38.553 38.460 -0.035 0.000 1.210 32 Y HN -0.024 nan 8.280 nan 0.000 0.529 33 L N 0.346 121.617 121.223 0.080 0.000 2.034 33 L HA -0.299 4.039 4.340 -0.003 0.000 0.217 33 L C 2.368 179.259 176.870 0.034 0.000 1.077 33 L CA 2.776 57.643 54.840 0.044 0.000 0.769 33 L CB -1.036 41.033 42.059 0.017 0.000 0.890 33 L HN 0.416 nan 8.230 nan 0.000 0.435 34 T N -3.693 110.879 114.554 0.030 0.000 2.999 34 T HA 0.030 4.378 4.350 -0.003 0.000 0.247 34 T C 1.510 176.215 174.700 0.007 0.000 1.012 34 T CA 0.431 62.534 62.100 0.004 0.000 1.048 34 T CB -0.099 68.767 68.868 -0.002 0.000 1.020 34 T HN 0.417 nan 8.240 nan 0.000 0.478 35 E N 1.554 121.771 120.200 0.028 0.000 2.268 35 E HA -0.030 4.318 4.350 -0.003 0.000 0.195 35 E C 1.968 178.572 176.600 0.007 0.000 0.995 35 E CA 1.436 57.851 56.400 0.025 0.000 0.836 35 E CB 0.059 29.791 29.700 0.052 0.000 0.763 35 E HN 0.693 nan 8.360 nan 0.000 0.491 36 S N -0.464 115.238 115.700 0.002 0.000 2.524 36 S HA 0.167 4.635 4.470 -0.003 0.000 0.222 36 S C 1.727 176.314 174.600 -0.021 0.000 1.040 36 S CA -0.361 57.829 58.200 -0.017 0.000 0.915 36 S CB 0.326 63.506 63.200 -0.033 0.000 0.831 36 S HN 0.098 nan 8.310 nan 0.000 0.492 37 L N 0.591 121.802 121.223 -0.019 0.000 2.349 37 L HA 0.382 4.720 4.340 -0.003 0.000 0.200 37 L C 1.765 178.607 176.870 -0.048 0.000 1.064 37 L CA 1.297 56.117 54.840 -0.033 0.000 0.821 37 L CB 0.303 42.340 42.059 -0.036 0.000 1.027 37 L HN 0.590 nan 8.230 nan 0.000 0.476 38 G N -1.016 107.759 108.800 -0.041 0.000 2.336 38 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.194 38 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.194 38 G C 0.047 174.918 174.900 -0.049 0.000 0.999 38 G CA -0.428 44.645 45.100 -0.045 0.000 0.669 38 G HN 0.296 nan 8.290 nan 0.000 0.482 39 Q N 0.251 120.017 119.800 -0.056 0.000 2.421 39 Q HA 0.657 4.995 4.340 -0.003 0.000 0.280 39 Q C -0.317 175.668 176.000 -0.025 0.000 1.085 39 Q CA -0.150 55.628 55.803 -0.042 0.000 0.807 39 Q CB 1.739 30.446 28.738 -0.051 0.000 1.405 39 Q HN 0.208 nan 8.270 nan 0.000 0.419 40 T N -0.180 114.365 114.554 -0.015 0.000 2.771 40 T HA 0.737 5.086 4.350 -0.003 0.000 0.290 40 T C -0.855 173.848 174.700 0.006 0.000 1.005 40 T CA -0.019 62.076 62.100 -0.009 0.000 0.944 40 T CB 0.625 69.482 68.868 -0.017 0.000 1.147 40 T HN 0.609 nan 8.240 nan 0.000 0.534 41 A N 1.096 123.921 122.820 0.008 0.000 2.371 41 A HA 0.670 4.988 4.320 -0.003 0.000 0.311 41 A C -0.787 176.807 177.584 0.017 0.000 1.068 41 A CA -0.637 51.415 52.037 0.025 0.000 0.744 41 A CB 1.443 20.463 19.000 0.033 0.000 1.239 41 A HN 0.677 nan 8.150 nan 0.000 0.435 42 V N 2.308 122.237 119.914 0.026 0.000 2.530 42 V HA 0.366 4.485 4.120 -0.003 0.000 0.282 42 V C 0.005 176.116 176.094 0.028 0.000 1.048 42 V CA -0.240 62.072 62.300 0.020 0.000 0.997 42 V CB 1.224 33.059 31.823 0.020 0.000 0.987 42 V HN 0.602 nan 8.190 nan 0.000 0.477 43 V N 5.630 125.557 119.914 0.022 0.000 2.459 43 V HA 0.545 4.663 4.120 -0.003 0.000 0.295 43 V C -0.141 175.971 176.094 0.030 0.000 1.029 43 V CA -0.558 61.759 62.300 0.029 0.000 0.874 43 V CB 1.691 33.528 31.823 0.024 0.000 0.985 43 V HN 1.067 nan 8.190 nan 0.000 0.438 44 E N 3.612 123.834 120.200 0.037 0.000 2.340 44 E HA 0.523 4.871 4.350 -0.003 0.000 0.273 44 E C -1.508 175.118 176.600 0.043 0.000 0.891 44 E CA -1.073 55.349 56.400 0.036 0.000 0.757 44 E CB 2.103 31.822 29.700 0.032 0.000 1.231 44 E HN 0.520 nan 8.360 nan 0.000 0.439 45 N N 2.142 120.865 118.700 0.039 0.000 2.426 45 N HA 0.277 5.015 4.740 -0.003 0.000 0.275 45 N C -0.736 174.794 175.510 0.032 0.000 1.019 45 N CA -0.574 52.502 53.050 0.044 0.000 0.941 45 N CB 1.150 39.664 38.487 0.045 0.000 1.123 45 N HN 0.325 nan 8.380 nan 0.000 0.486 46 R N 2.458 122.975 120.500 0.028 0.000 2.639 46 R HA 0.227 4.565 4.340 -0.003 0.000 0.273 46 R C -1.997 174.293 176.300 -0.016 0.000 1.732 46 R CA -1.104 55.003 56.100 0.012 0.000 1.586 46 R CB 1.710 32.023 30.300 0.022 0.000 1.263 46 R HN 0.454 nan 8.270 nan 0.000 0.615 47 P HA 0.005 nan 4.420 nan 0.000 0.240 47 P C 0.809 178.024 177.300 -0.141 0.000 1.190 47 P CA 0.290 63.323 63.100 -0.111 0.000 0.781 47 P CB 0.434 32.093 31.700 -0.068 0.000 0.931 48 G N 1.228 109.987 108.800 -0.070 0.000 2.187 48 G HA2 0.165 4.123 3.960 -0.003 0.000 0.239 48 G HA3 0.165 4.123 3.960 -0.003 0.000 0.239 48 G C 0.645 175.505 174.900 -0.066 0.000 1.200 48 G CA 0.484 45.555 45.100 -0.048 0.000 0.888 48 G HN 0.430 nan 8.290 nan 0.000 0.482 49 A N 2.114 124.919 122.820 -0.026 0.000 2.667 49 A HA 0.042 4.360 4.320 -0.003 0.000 0.298 49 A C 1.537 179.098 177.584 -0.037 0.000 1.483 49 A CA 1.354 53.406 52.037 0.025 0.000 0.738 49 A CB -1.711 17.271 19.000 -0.030 0.000 1.067 49 A HN 2.371 nan 8.150 nan 0.000 0.451 50 S N -2.941 112.713 115.700 -0.077 0.000 3.445 50 S HA 0.016 4.484 4.470 -0.003 0.000 0.319 50 S C 2.380 176.820 174.600 -0.266 0.000 1.209 50 S CA 2.164 60.274 58.200 -0.151 0.000 0.934 50 S CB -1.535 61.778 63.200 0.189 0.000 0.999 50 S HN 2.899 nan 8.310 nan 0.000 0.582 51 G N 0.026 108.646 108.800 -0.301 0.000 2.184 51 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.206 51 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.206 51 G C 0.504 175.378 174.900 -0.043 0.000 0.995 51 G CA 0.371 45.372 45.100 -0.166 0.000 0.651 51 G HN 0.488 nan 8.290 nan 0.000 0.511 52 N N 0.334 118.993 118.700 -0.067 0.000 2.207 52 N HA 0.003 4.741 4.740 -0.003 0.000 0.182 52 N C 2.412 177.983 175.510 0.102 0.000 1.020 52 N CA 1.479 54.552 53.050 0.039 0.000 0.858 52 N CB -0.377 38.004 38.487 -0.176 0.000 0.991 52 N HN 0.323 nan 8.380 nan 0.000 0.427 53 V N 1.160 121.091 119.914 0.029 0.000 2.282 53 V HA -0.210 3.908 4.120 -0.003 0.000 0.249 53 V C 2.402 178.527 176.094 0.050 0.000 1.057 53 V CA 2.206 64.531 62.300 0.042 0.000 1.032 53 V CB -1.221 30.612 31.823 0.016 0.000 0.645 53 V HN 0.365 nan 8.190 nan 0.000 0.447 54 G N -0.849 107.969 108.800 0.030 0.000 2.418 54 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.217 54 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.217 54 G C 1.776 176.707 174.900 0.052 0.000 1.158 54 G CA 1.031 46.154 45.100 0.037 0.000 0.771 54 G HN 0.624 nan 8.290 nan 0.000 0.545 55 A N 0.564 123.398 122.820 0.024 0.000 1.877 55 A HA -0.023 4.295 4.320 -0.003 0.000 0.216 55 A C 2.339 179.940 177.584 0.028 0.000 1.186 55 A CA 1.817 53.827 52.037 -0.045 0.000 0.620 55 A CB -0.508 18.247 19.000 -0.409 0.000 0.822 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 R N -0.838 119.707 120.500 0.075 0.000 2.083 56 R HA -0.177 4.161 4.340 -0.003 0.000 0.237 56 R C 2.087 178.434 176.300 0.079 0.000 1.137 56 R CA 1.869 58.067 56.100 0.163 0.000 0.951 56 R CB -0.558 29.878 30.300 0.227 0.000 0.851 56 R HN 0.450 nan 8.270 nan 0.000 0.434 57 L N 0.708 121.974 121.223 0.072 0.000 2.012 57 L HA -0.171 4.168 4.340 -0.003 0.000 0.210 57 L C 2.233 179.129 176.870 0.043 0.000 1.073 57 L CA 1.651 56.522 54.840 0.052 0.000 0.748 57 L CB -0.596 41.494 42.059 0.051 0.000 0.891 57 L HN -0.005 nan 8.230 nan 0.000 0.431 58 V N -0.283 119.674 119.914 0.071 0.000 2.453 58 V HA -0.187 3.932 4.120 -0.003 0.000 0.247 58 V C 2.719 178.786 176.094 -0.045 0.000 1.048 58 V CA 1.333 63.676 62.300 0.072 0.000 1.049 58 V CB -1.199 30.725 31.823 0.167 0.000 0.672 58 V HN 0.584 nan 8.190 nan 0.000 0.457 59 A N -0.319 122.400 122.820 -0.170 0.000 2.070 59 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 59 A C 1.752 179.214 177.584 -0.203 0.000 1.159 59 A CA 1.835 53.599 52.037 -0.455 0.000 0.656 59 A CB -0.403 18.241 19.000 -0.593 0.000 0.800 59 A HN 0.529 nan 8.150 nan 0.000 0.453 60 D N -0.705 119.643 120.400 -0.086 0.000 2.339 60 D HA 0.067 4.705 4.640 -0.003 0.000 0.217 60 D C 0.654 176.939 176.300 -0.025 0.000 1.050 60 D CA 0.125 54.100 54.000 -0.042 0.000 0.856 60 D CB 0.085 40.881 40.800 -0.006 0.000 0.922 60 D HN 0.173 nan 8.370 nan 0.000 0.518 61 R N 0.701 121.186 120.500 -0.025 0.000 2.577 61 R HA 0.549 4.888 4.340 -0.003 0.000 0.269 61 R C 0.214 176.513 176.300 -0.002 0.000 1.084 61 R CA -0.532 55.570 56.100 0.004 0.000 1.163 61 R CB 0.488 30.805 30.300 0.028 0.000 1.100 61 R HN -0.061 nan 8.270 nan 0.000 0.547 62 A N 3.187 126.021 122.820 0.024 0.000 2.498 62 A HA 0.195 4.513 4.320 -0.003 0.000 0.239 62 A C -1.719 175.878 177.584 0.022 0.000 1.068 62 A CA -0.881 51.171 52.037 0.026 0.000 0.766 62 A CB -0.193 18.838 19.000 0.053 0.000 1.003 62 A HN 0.425 nan 8.150 nan 0.000 0.497 63 P HA 0.137 nan 4.420 nan 0.000 0.212 63 P C -0.834 176.437 177.300 -0.047 0.000 1.816 63 P CA 0.071 63.150 63.100 -0.035 0.000 0.944 63 P CB -0.041 31.629 31.700 -0.050 0.000 1.896 64 D N -1.510 118.884 120.400 -0.011 0.000 2.433 64 D HA 0.163 4.802 4.640 -0.003 0.000 0.211 64 D C 1.441 177.596 176.300 -0.242 0.000 1.114 64 D CA 0.092 54.078 54.000 -0.022 0.000 0.837 64 D CB -0.337 40.590 40.800 0.213 0.000 0.984 64 D HN 0.241 nan 8.370 nan 0.000 0.505 65 G N -0.038 108.644 108.800 -0.197 0.000 2.175 65 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.244 65 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.244 65 G C 0.534 175.415 174.900 -0.031 0.000 0.982 65 G CA 0.278 45.205 45.100 -0.288 0.000 0.641 65 G HN 0.331 nan 8.290 nan 0.000 0.527 66 Y N 1.576 122.026 120.300 0.249 0.000 2.523 66 Y HA 0.445 4.993 4.550 -0.003 0.000 0.279 66 Y C 1.520 177.490 175.900 0.117 0.000 1.139 66 Y CA 0.956 59.180 58.100 0.206 0.000 1.296 66 Y CB 0.657 39.211 38.460 0.158 0.000 1.045 66 Y HN 0.234 nan 8.280 nan 0.000 0.538 67 S N 0.882 116.699 115.700 0.196 0.000 2.519 67 S HA 0.666 5.135 4.470 -0.003 0.000 0.309 67 S C -0.969 173.690 174.600 0.098 0.000 1.100 67 S CA -0.576 57.703 58.200 0.132 0.000 1.059 67 S CB 1.428 64.691 63.200 0.106 0.000 1.008 67 S HN -0.025 nan 8.310 nan 0.000 0.478 68 L N 2.591 123.871 121.223 0.095 0.000 2.371 68 L HA 0.697 5.036 4.340 -0.003 0.000 0.262 68 L C -1.069 175.849 176.870 0.080 0.000 1.006 68 L CA -0.710 54.180 54.840 0.084 0.000 0.818 68 L CB 1.566 43.675 42.059 0.084 0.000 1.354 68 L HN 0.523 nan 8.230 nan 0.000 0.415 69 L N 2.175 123.439 121.223 0.068 0.000 2.333 69 L HA 0.698 5.036 4.340 -0.003 0.000 0.280 69 L C -0.671 176.220 176.870 0.036 0.000 1.004 69 L CA -0.476 54.392 54.840 0.046 0.000 0.820 69 L CB 1.547 43.611 42.059 0.009 0.000 1.247 69 L HN 0.686 nan 8.230 nan 0.000 0.416 70 M N 6.685 126.326 119.600 0.069 0.000 2.108 70 M HA 0.614 5.093 4.480 -0.003 0.000 0.354 70 M C -1.094 175.285 176.300 0.131 0.000 1.229 70 M CA -0.315 55.047 55.300 0.102 0.000 1.081 70 M CB 0.883 33.549 32.600 0.110 0.000 1.606 70 M HN 0.414 nan 8.290 nan 0.000 0.467 71 V N 2.486 122.486 119.914 0.144 0.000 2.960 71 V HA 0.712 4.831 4.120 -0.003 0.000 0.315 71 V C -0.412 175.774 176.094 0.154 0.000 1.087 71 V CA -0.994 61.405 62.300 0.165 0.000 0.982 71 V CB 1.857 33.693 31.823 0.022 0.000 1.039 71 V HN 0.948 nan 8.190 nan 0.000 0.437 72 N N 0.703 119.424 118.700 0.035 0.000 2.476 72 N HA 0.351 5.089 4.740 -0.003 0.000 0.287 72 N C 1.078 176.185 175.510 -0.673 0.000 1.262 72 N CA -0.221 52.624 53.050 -0.342 0.000 0.980 72 N CB 0.870 39.048 38.487 -0.515 0.000 1.163 72 N HN 0.693 nan 8.380 nan 0.000 0.592 73 S N -0.137 114.804 115.700 -1.265 0.000 2.402 73 S HA -0.201 4.268 4.470 -0.003 0.000 0.233 73 S C 1.929 176.194 174.600 -0.558 0.000 1.030 73 S CA 1.064 58.331 58.200 -1.555 0.000 1.003 73 S CB -0.420 62.136 63.200 -1.073 0.000 0.813 73 S HN 0.562 nan 8.310 nan 0.000 0.477 74 S N 0.339 115.835 115.700 -0.341 0.000 2.402 74 S HA -0.184 4.284 4.470 -0.003 0.000 0.233 74 S C 1.520 176.193 174.600 0.121 0.000 1.030 74 S CA 1.393 59.561 58.200 -0.054 0.000 1.003 74 S CB -0.557 62.710 63.200 0.112 0.000 0.813 74 S HN 0.616 nan 8.310 nan 0.000 0.477 75 F N 2.100 122.053 119.950 0.006 0.000 2.154 75 F HA -0.118 4.407 4.527 -0.002 0.000 0.301 75 F C 2.109 177.981 175.800 0.121 0.000 1.087 75 F CA 1.496 59.533 58.000 0.062 0.000 1.274 75 F CB -0.613 38.416 39.000 0.048 0.000 1.009 75 F HN 0.273 nan 8.300 nan 0.000 0.485 76 A N -0.881 122.115 122.820 0.292 0.000 2.169 76 A HA 0.105 4.424 4.320 -0.003 0.000 0.212 76 A C 1.974 179.747 177.584 0.314 0.000 1.153 76 A CA 1.155 53.416 52.037 0.373 0.000 0.756 76 A CB -0.784 18.622 19.000 0.677 0.000 0.813 76 A HN 0.276 nan 8.150 nan 0.000 0.471 77 V N -0.018 119.966 119.914 0.116 0.000 2.825 77 V HA -0.136 3.982 4.120 -0.003 0.000 0.246 77 V C 1.912 178.053 176.094 0.079 0.000 1.068 77 V CA 1.441 63.749 62.300 0.013 0.000 1.088 77 V CB -0.992 30.711 31.823 -0.200 0.000 0.733 77 V HN 0.585 nan 8.190 nan 0.000 0.468 78 N N 0.942 119.704 118.700 0.104 0.000 2.094 78 N HA -0.168 4.571 4.740 -0.003 0.000 0.191 78 N C -0.936 174.706 175.510 0.221 0.000 1.023 78 N CA 1.689 54.882 53.050 0.238 0.000 0.857 78 N CB -0.828 37.687 38.487 0.047 0.000 1.013 78 N HN 0.433 nan 8.380 nan 0.000 0.426 79 P HA -0.071 nan 4.420 nan 0.000 0.218 79 P C 1.207 178.548 177.300 0.067 0.000 1.149 79 P CA 1.161 64.274 63.100 0.021 0.000 0.817 79 P CB -0.159 31.537 31.700 -0.007 0.000 0.785 80 G N -0.553 108.295 108.800 0.081 0.000 2.603 80 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.214 80 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.214 80 G C 1.268 176.186 174.900 0.030 0.000 1.140 80 G CA 0.626 45.761 45.100 0.057 0.000 0.800 80 G HN 0.340 nan 8.290 nan 0.000 0.533 81 V N -3.709 116.226 119.914 0.036 0.000 3.660 81 V HA 0.511 4.630 4.120 -0.003 0.000 0.276 81 V C 0.228 176.180 176.094 -0.236 0.000 1.317 81 V CA -0.531 61.713 62.300 -0.092 0.000 1.097 81 V CB -0.631 31.111 31.823 -0.134 0.000 0.863 81 V HN 0.000 nan 8.190 nan 0.000 0.438 82 F N 0.705 120.629 119.950 -0.043 0.000 2.427 82 F HA 0.645 5.171 4.527 -0.002 0.000 0.346 82 F C 1.514 177.276 175.800 -0.062 0.000 1.120 82 F CA -0.747 57.219 58.000 -0.057 0.000 1.033 82 F CB 1.860 40.809 39.000 -0.085 0.000 1.126 82 F HN -0.239 nan 8.300 nan 0.000 0.462 83 R N 1.261 121.817 120.500 0.093 0.000 2.092 83 R HA -0.026 4.312 4.340 -0.003 0.000 0.231 83 R C -0.329 175.990 176.300 0.031 0.000 1.119 83 R CA 1.094 57.217 56.100 0.038 0.000 0.970 83 R CB -0.087 30.222 30.300 0.016 0.000 0.864 83 R HN 0.634 nan 8.270 nan 0.000 0.440 84 N N -0.610 118.116 118.700 0.044 0.000 2.295 84 N HA 0.312 5.051 4.740 -0.003 0.000 0.293 84 N C -2.043 173.423 175.510 -0.073 0.000 1.040 84 N CA -0.546 52.494 53.050 -0.016 0.000 0.840 84 N CB 2.366 40.845 38.487 -0.013 0.000 1.468 84 N HN -0.155 nan 8.380 nan 0.000 0.478 85 L N 3.357 124.463 121.223 -0.196 0.000 2.356 85 L HA 0.564 4.903 4.340 -0.003 0.000 0.277 85 L C -1.848 174.757 176.870 -0.442 0.000 0.996 85 L CA -2.004 52.563 54.840 -0.455 0.000 0.822 85 L CB 1.659 43.339 42.059 -0.631 0.000 1.256 85 L HN 0.526 nan 8.230 nan 0.000 0.413 86 P HA 0.103 nan 4.420 nan 0.000 0.256 86 P C -0.943 176.355 177.300 -0.002 0.000 1.335 86 P CA 0.432 63.449 63.100 -0.138 0.000 0.808 86 P CB -0.511 31.188 31.700 -0.003 0.000 1.305 87 F N -3.248 116.720 119.950 0.029 0.000 2.741 87 F HA 0.537 5.063 4.527 -0.002 0.000 0.313 87 F C -1.257 174.586 175.800 0.072 0.000 1.153 87 F CA -1.590 56.443 58.000 0.055 0.000 0.931 87 F CB 0.615 39.694 39.000 0.131 0.000 1.335 87 F HN -0.396 nan 8.300 nan 0.000 0.460 88 D N 3.247 123.862 120.400 0.359 0.000 2.396 88 D HA 0.318 4.956 4.640 -0.003 0.000 0.225 88 D C -1.658 174.946 176.300 0.506 0.000 1.121 88 D CA -2.582 51.581 54.000 0.272 0.000 0.853 88 D CB 1.604 42.494 40.800 0.150 0.000 1.043 88 D HN 0.293 nan 8.370 nan 0.000 0.500 89 P HA -0.146 nan 4.420 nan 0.000 0.221 89 P C 0.776 178.379 177.300 0.505 0.000 1.145 89 P CA 1.058 64.484 63.100 0.543 0.000 0.795 89 P CB 0.632 32.408 31.700 0.127 0.000 0.775 90 K N -0.415 120.177 120.400 0.321 0.000 2.168 90 K HA 0.074 4.392 4.320 -0.003 0.000 0.201 90 K C 2.147 178.864 176.600 0.194 0.000 1.049 90 K CA 0.655 57.080 56.287 0.231 0.000 0.974 90 K CB 0.144 32.725 32.500 0.136 0.000 0.792 90 K HN 0.053 nan 8.250 nan 0.000 0.463 91 K N 0.632 121.133 120.400 0.169 0.000 2.242 91 K HA 0.008 4.327 4.320 -0.003 0.000 0.200 91 K C 0.801 177.429 176.600 0.047 0.000 1.050 91 K CA 0.765 57.106 56.287 0.089 0.000 0.981 91 K CB 0.289 32.825 32.500 0.059 0.000 0.795 91 K HN 0.050 nan 8.250 nan 0.000 0.477 92 D N -0.123 120.307 120.400 0.050 0.000 2.349 92 D HA 0.079 4.717 4.640 -0.003 0.000 0.224 92 D C -0.239 175.704 176.300 -0.596 0.000 1.029 92 D CA 0.508 54.352 54.000 -0.261 0.000 0.879 92 D CB 0.098 40.696 40.800 -0.336 0.000 0.906 92 D HN -0.010 nan 8.370 nan 0.000 0.528 93 F N -0.165 119.808 119.950 0.037 0.000 2.599 93 F HA 0.640 5.165 4.527 -0.003 0.000 0.311 93 F C -0.296 175.471 175.800 -0.055 0.000 1.076 93 F CA -1.392 56.594 58.000 -0.023 0.000 0.937 93 F CB 1.782 40.766 39.000 -0.027 0.000 1.282 93 F HN -0.321 nan 8.300 nan 0.000 0.460 94 A N 1.160 124.036 122.820 0.093 0.000 2.398 94 A HA 0.856 5.174 4.320 -0.003 0.000 0.301 94 A C -1.081 176.465 177.584 -0.064 0.000 1.041 94 A CA -0.689 51.341 52.037 -0.012 0.000 0.711 94 A CB 1.024 20.007 19.000 -0.028 0.000 1.240 94 A HN 1.059 nan 8.150 nan 0.000 0.420 95 A N 1.499 124.226 122.820 -0.154 0.000 2.371 95 A HA 0.565 4.884 4.320 -0.003 0.000 0.257 95 A C 0.703 178.287 177.584 0.000 0.000 1.089 95 A CA -0.041 51.867 52.037 -0.214 0.000 0.794 95 A CB 0.364 19.026 19.000 -0.564 0.000 1.029 95 A HN 1.239 nan 8.150 nan 0.000 0.488 96 V N 2.137 122.132 119.914 0.134 0.000 2.721 96 V HA 0.350 4.468 4.120 -0.003 0.000 0.236 96 V C 0.667 176.921 176.094 0.267 0.000 1.116 96 V CA 0.992 63.391 62.300 0.166 0.000 1.148 96 V CB -0.090 31.814 31.823 0.135 0.000 0.886 96 V HN 0.775 nan 8.190 nan 0.000 0.490 97 I N 0.435 121.201 120.570 0.326 0.000 2.752 97 I HA 0.325 4.493 4.170 -0.003 0.000 0.290 97 I C -1.823 174.088 176.117 -0.342 0.000 1.507 97 I CA -0.514 60.843 61.300 0.096 0.000 1.038 97 I CB 2.109 40.223 38.000 0.191 0.000 1.390 97 I HN 0.268 nan 8.210 nan 0.000 0.435 98 N N 5.331 123.465 118.700 -0.945 0.000 2.444 98 N HA 0.366 5.104 4.740 -0.003 0.000 0.271 98 N C 0.340 175.628 175.510 -0.370 0.000 1.069 98 N CA -0.285 52.209 53.050 -0.927 0.000 0.965 98 N CB 1.657 39.375 38.487 -1.280 0.000 1.092 98 N HN 0.434 nan 8.380 nan 0.000 0.476 99 V N 0.832 120.629 119.914 -0.195 0.000 3.528 99 V HA 0.736 4.854 4.120 -0.003 0.000 0.294 99 V C 0.278 176.335 176.094 -0.061 0.000 1.404 99 V CA 0.357 62.597 62.300 -0.099 0.000 1.065 99 V CB -0.949 30.836 31.823 -0.063 0.000 0.904 99 V HN 0.693 nan 8.190 nan 0.000 0.435 100 A N -0.700 122.105 122.820 -0.025 0.000 2.583 100 A HA 0.738 5.057 4.320 -0.003 0.000 0.298 100 A C -1.925 175.836 177.584 0.296 0.000 1.055 100 A CA -0.431 51.693 52.037 0.144 0.000 0.714 100 A CB 0.805 19.838 19.000 0.055 0.000 1.277 100 A HN 0.243 nan 8.150 nan 0.000 0.406 101 Y N 0.285 120.823 120.300 0.396 0.000 2.429 101 Y HA 0.627 5.176 4.550 -0.003 0.000 0.342 101 Y C -0.043 175.952 175.900 0.158 0.000 1.004 101 Y CA -0.713 57.589 58.100 0.337 0.000 1.075 101 Y CB 2.480 41.064 38.460 0.206 0.000 1.214 101 Y HN 0.516 nan 8.280 nan 0.000 0.455 102 V N 5.884 125.984 119.914 0.309 0.000 2.483 102 V HA 0.436 4.555 4.120 -0.003 0.000 0.297 102 V C -2.320 173.821 176.094 0.078 0.000 1.027 102 V CA -2.104 60.185 62.300 -0.019 0.000 0.855 102 V CB 1.834 33.566 31.823 -0.152 0.000 0.995 102 V HN 0.558 nan 8.190 nan 0.000 0.424 103 P HA 0.344 nan 4.420 nan 0.000 0.276 103 P C -0.342 176.971 177.300 0.022 0.000 1.261 103 P CA -0.296 62.831 63.100 0.046 0.000 0.800 103 P CB 0.903 32.629 31.700 0.043 0.000 1.066 104 S N -0.771 114.951 115.700 0.037 0.000 2.646 104 S HA 0.529 4.998 4.470 -0.003 0.000 0.276 104 S C 0.007 174.628 174.600 0.035 0.000 1.222 104 S CA -0.541 57.659 58.200 -0.000 0.000 1.014 104 S CB 0.690 63.862 63.200 -0.047 0.000 0.991 104 S HN 0.418 nan 8.310 nan 0.000 0.533 105 V N -0.347 119.562 119.914 -0.008 0.000 2.823 105 V HA 0.694 4.812 4.120 -0.003 0.000 0.312 105 V C -1.386 174.696 176.094 -0.020 0.000 1.072 105 V CA -1.018 61.321 62.300 0.066 0.000 0.937 105 V CB 1.107 32.968 31.823 0.062 0.000 1.013 105 V HN 0.657 nan 8.190 nan 0.000 0.430 106 F N 3.613 123.556 119.950 -0.010 0.000 2.391 106 F HA 0.702 5.227 4.527 -0.003 0.000 0.359 106 F C 0.400 176.199 175.800 -0.002 0.000 1.122 106 F CA -0.497 57.492 58.000 -0.019 0.000 1.120 106 F CB 1.714 40.673 39.000 -0.068 0.000 1.142 106 F HN 0.633 nan 8.300 nan 0.000 0.483 107 V N 2.598 122.590 119.914 0.130 0.000 2.680 107 V HA 0.939 5.057 4.120 -0.003 0.000 0.309 107 V C -0.663 175.491 176.094 0.101 0.000 1.052 107 V CA -1.092 61.266 62.300 0.097 0.000 0.908 107 V CB 1.367 33.219 31.823 0.048 0.000 1.001 107 V HN 0.577 nan 8.190 nan 0.000 0.431 108 V N 0.320 120.297 119.914 0.105 0.000 3.074 108 V HA 0.843 4.961 4.120 -0.003 0.000 0.314 108 V C -2.887 173.252 176.094 0.075 0.000 1.117 108 V CA -2.800 59.572 62.300 0.121 0.000 1.014 108 V CB 1.772 33.711 31.823 0.193 0.000 1.057 108 V HN 0.764 nan 8.190 nan 0.000 0.438 109 P HA 0.326 nan 4.420 nan 0.000 0.271 109 P C -0.026 177.297 177.300 0.039 0.000 1.218 109 P CA 0.282 63.402 63.100 0.034 0.000 0.780 109 P CB 0.428 32.139 31.700 0.019 0.000 0.901 110 A N 3.102 125.944 122.820 0.037 0.000 2.608 110 A HA 0.297 4.615 4.320 -0.003 0.000 0.239 110 A C 1.488 179.084 177.584 0.019 0.000 1.018 110 A CA 0.876 52.932 52.037 0.033 0.000 0.766 110 A CB -1.567 17.453 19.000 0.034 0.000 0.928 110 A HN 0.955 nan 8.150 nan 0.000 0.512 111 G N 1.651 110.459 108.800 0.015 0.000 2.305 111 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.287 111 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.287 111 G C 0.466 175.355 174.900 -0.018 0.000 1.036 111 G CA 0.946 46.045 45.100 -0.001 0.000 0.887 111 G HN 2.174 nan 8.290 nan 0.000 0.505 112 S N -0.571 115.121 115.700 -0.012 0.000 2.576 112 S HA 0.393 4.862 4.470 -0.003 0.000 0.276 112 S C 1.953 176.482 174.600 -0.118 0.000 1.339 112 S CA 0.529 58.693 58.200 -0.060 0.000 1.039 112 S CB 0.670 63.879 63.200 0.015 0.000 0.902 112 S HN 0.845 nan 8.310 nan 0.000 0.516 113 K N 1.986 122.230 120.400 -0.260 0.000 2.362 113 K HA -0.137 4.181 4.320 -0.003 0.000 0.202 113 K C -0.503 175.959 176.600 -0.229 0.000 1.045 113 K CA 1.316 57.431 56.287 -0.286 0.000 0.936 113 K CB -0.532 31.738 32.500 -0.385 0.000 0.747 113 K HN 0.607 nan 8.250 nan 0.000 0.467 114 Y N 1.823 122.131 120.300 0.013 0.000 2.595 114 Y HA 0.230 4.778 4.550 -0.003 0.000 0.347 114 Y C 0.559 176.461 175.900 0.004 0.000 1.025 114 Y CA -1.165 56.939 58.100 0.007 0.000 1.295 114 Y CB 1.116 39.585 38.460 0.014 0.000 1.147 114 Y HN -0.108 nan 8.280 nan 0.000 0.515 115 K N 0.645 121.122 120.400 0.129 0.000 2.305 115 K HA 0.063 4.381 4.320 -0.003 0.000 0.199 115 K C 0.659 177.294 176.600 0.058 0.000 1.047 115 K CA 0.508 56.838 56.287 0.072 0.000 0.976 115 K CB -0.076 32.447 32.500 0.040 0.000 0.765 115 K HN 0.693 nan 8.250 nan 0.000 0.474 116 T N -3.337 111.251 114.554 0.058 0.000 2.864 116 T HA 0.325 4.674 4.350 -0.003 0.000 0.299 116 T C 0.738 175.412 174.700 -0.044 0.000 1.166 116 T CA -0.880 61.221 62.100 0.002 0.000 1.007 116 T CB 1.149 70.009 68.868 -0.014 0.000 1.219 116 T HN -0.145 nan 8.240 nan 0.000 0.506 117 L N 2.041 123.197 121.223 -0.110 0.000 2.042 117 L HA 0.160 4.498 4.340 -0.003 0.000 0.210 117 L C 2.564 179.323 176.870 -0.186 0.000 1.076 117 L CA 2.802 57.516 54.840 -0.209 0.000 0.749 117 L CB -1.134 40.748 42.059 -0.295 0.000 0.893 117 L HN 1.019 nan 8.230 nan 0.000 0.432 118 G N -1.498 107.227 108.800 -0.125 0.000 2.442 118 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.219 118 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.219 118 G C 1.476 176.338 174.900 -0.064 0.000 1.141 118 G CA 0.877 45.920 45.100 -0.096 0.000 0.763 118 G HN 0.520 nan 8.290 nan 0.000 0.554 119 E N -0.354 119.831 120.200 -0.025 0.000 2.107 119 E HA 0.059 4.408 4.350 -0.003 0.000 0.191 119 E C 2.394 179.005 176.600 0.019 0.000 0.982 119 E CA 0.051 56.481 56.400 0.051 0.000 0.809 119 E CB -0.156 29.627 29.700 0.137 0.000 0.756 119 E HN 0.277 nan 8.360 nan 0.000 0.459 120 L N 0.618 121.737 121.223 -0.173 0.000 1.989 120 L HA -0.225 4.114 4.340 -0.003 0.000 0.211 120 L C 2.238 178.938 176.870 -0.284 0.000 1.071 120 L CA 1.700 56.234 54.840 -0.510 0.000 0.749 120 L CB -0.268 41.472 42.059 -0.531 0.000 0.890 120 L HN 0.313 nan 8.230 nan 0.000 0.431 121 M N -0.845 118.629 119.600 -0.210 0.000 2.175 121 M HA -0.160 4.319 4.480 -0.003 0.000 0.264 121 M C 2.354 178.603 176.300 -0.085 0.000 1.063 121 M CA 1.592 56.797 55.300 -0.158 0.000 1.119 121 M CB -0.500 31.997 32.600 -0.171 0.000 1.377 121 M HN 0.370 nan 8.290 nan 0.000 0.415 122 A N 0.730 123.517 122.820 -0.055 0.000 1.883 122 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 122 A C 2.403 179.999 177.584 0.021 0.000 1.186 122 A CA 2.041 54.072 52.037 -0.009 0.000 0.624 122 A CB -0.988 18.017 19.000 0.009 0.000 0.822 122 A HN 0.495 nan 8.150 nan 0.000 0.444 123 A N -0.541 122.301 122.820 0.038 0.000 1.972 123 A HA 0.197 4.515 4.320 -0.003 0.000 0.219 123 A C 2.207 179.830 177.584 0.065 0.000 1.169 123 A CA 1.936 54.027 52.037 0.090 0.000 0.635 123 A CB -0.680 18.438 19.000 0.196 0.000 0.810 123 A HN 1.163 nan 8.150 nan 0.000 0.446 124 A N -1.608 121.222 122.820 0.017 0.000 2.307 124 A HA 0.214 4.533 4.320 -0.003 0.000 0.218 124 A C 1.756 179.385 177.584 0.075 0.000 1.228 124 A CA 0.291 52.351 52.037 0.038 0.000 0.857 124 A CB -0.110 18.879 19.000 -0.018 0.000 0.897 124 A HN 0.286 nan 8.150 nan 0.000 0.495 125 K N -0.047 120.394 120.400 0.069 0.000 2.296 125 K HA 0.013 4.332 4.320 -0.003 0.000 0.200 125 K C 0.057 176.779 176.600 0.203 0.000 1.048 125 K CA 0.462 56.807 56.287 0.096 0.000 0.966 125 K CB -0.002 32.526 32.500 0.046 0.000 0.754 125 K HN 0.564 nan 8.250 nan 0.000 0.466 126 Q N -0.060 119.831 119.800 0.150 0.000 2.352 126 Q HA -0.012 4.327 4.340 -0.003 0.000 0.260 126 Q C 1.263 177.306 176.000 0.071 0.000 0.976 126 Q CA 0.215 56.079 55.803 0.101 0.000 0.881 126 Q CB 1.036 29.809 28.738 0.058 0.000 1.235 126 Q HN 0.210 nan 8.270 nan 0.000 0.419 127 T N -1.308 113.168 114.554 -0.130 0.000 2.951 127 T HA -0.083 4.266 4.350 -0.003 0.000 0.268 127 T C 0.229 174.818 174.700 -0.184 0.000 1.073 127 T CA 1.156 62.990 62.100 -0.443 0.000 1.134 127 T CB -0.051 68.556 68.868 -0.435 0.000 0.884 127 T HN 0.524 nan 8.240 nan 0.000 0.479 128 N N 1.396 120.055 118.700 -0.068 0.000 2.990 128 N HA 0.318 5.057 4.740 -0.003 0.000 0.288 128 N C -1.099 174.426 175.510 0.024 0.000 1.624 128 N CA -0.202 52.839 53.050 -0.015 0.000 0.961 128 N CB 1.344 39.821 38.487 -0.017 0.000 1.259 128 N HN 0.186 nan 8.380 nan 0.000 0.489 129 T N -0.238 114.350 114.554 0.057 0.000 2.875 129 T HA 0.111 4.459 4.350 -0.003 0.000 0.284 129 T C 0.912 175.665 174.700 0.087 0.000 0.995 129 T CA -0.240 61.909 62.100 0.081 0.000 1.060 129 T CB 1.470 70.405 68.868 0.112 0.000 0.967 129 T HN 0.305 nan 8.240 nan 0.000 0.476 130 Q N 3.163 123.014 119.800 0.085 0.000 2.444 130 Q HA 0.179 4.517 4.340 -0.003 0.000 0.206 130 Q C 0.548 176.616 176.000 0.114 0.000 0.948 130 Q CA -0.061 55.793 55.803 0.085 0.000 0.946 130 Q CB 0.140 28.919 28.738 0.068 0.000 1.027 130 Q HN 0.590 nan 8.270 nan 0.000 0.513 131 V N 1.460 121.456 119.914 0.136 0.000 2.521 131 V HA 0.296 4.415 4.120 -0.003 0.000 0.286 131 V C -0.232 175.970 176.094 0.179 0.000 1.034 131 V CA 0.387 62.785 62.300 0.163 0.000 1.045 131 V CB 0.741 32.648 31.823 0.140 0.000 0.974 131 V HN 0.391 nan 8.190 nan 0.000 0.480 132 T N 4.601 119.271 114.554 0.193 0.000 2.930 132 T HA 0.801 5.149 4.350 -0.003 0.000 0.290 132 T C -0.774 174.107 174.700 0.301 0.000 1.052 132 T CA -0.504 61.719 62.100 0.204 0.000 1.017 132 T CB 1.808 70.740 68.868 0.107 0.000 1.137 132 T HN 1.260 nan 8.240 nan 0.000 0.511 133 Y N -1.622 118.767 120.300 0.148 0.000 2.513 133 Y HA 0.762 5.311 4.550 -0.002 0.000 0.340 133 Y C -0.329 175.696 175.900 0.209 0.000 1.055 133 Y CA -1.431 56.763 58.100 0.157 0.000 1.020 133 Y CB 0.974 39.519 38.460 0.141 0.000 1.301 133 Y HN 1.017 nan 8.280 nan 0.000 0.453 134 G N 1.242 110.174 108.800 0.219 0.000 2.437 134 G HA2 0.590 4.548 3.960 -0.003 0.000 0.319 134 G HA3 0.590 4.548 3.960 -0.003 0.000 0.319 134 G C -1.047 173.990 174.900 0.228 0.000 1.158 134 G CA -0.518 44.715 45.100 0.222 0.000 0.899 134 G HN 1.026 nan 8.290 nan 0.000 0.502 135 S N -1.428 114.409 115.700 0.227 0.000 2.709 135 S HA 0.309 4.777 4.470 -0.003 0.000 0.302 135 S C 0.342 175.019 174.600 0.129 0.000 1.127 135 S CA -0.670 57.647 58.200 0.195 0.000 0.905 135 S CB 1.408 64.775 63.200 0.279 0.000 1.151 135 S HN 0.578 nan 8.310 nan 0.000 0.510 136 c N 0.963 119.617 118.600 0.090 0.000 2.573 136 c HA 0.662 5.230 4.570 -0.003 0.000 0.273 136 c C 1.329 175.480 174.090 0.102 0.000 1.346 136 c CA 0.260 56.635 56.329 0.076 0.000 1.702 136 c CB -1.714 40.821 42.510 0.041 0.000 1.751 136 c HN 1.174 nan 8.230 nan 0.000 0.583 137 G N 0.297 109.165 108.800 0.113 0.000 2.350 137 G HA2 0.145 4.103 3.960 -0.003 0.000 0.304 137 G HA3 0.145 4.103 3.960 -0.003 0.000 0.304 137 G C -1.659 173.304 174.900 0.105 0.000 1.421 137 G CA -0.932 44.228 45.100 0.099 0.000 0.934 137 G HN 0.084 nan 8.290 nan 0.000 0.632 138 N N 0.151 118.890 118.700 0.065 0.000 2.468 138 N HA 0.451 5.189 4.740 -0.003 0.000 0.265 138 N C 1.310 176.923 175.510 0.171 0.000 1.199 138 N CA 1.762 54.877 53.050 0.108 0.000 0.928 138 N CB 1.122 39.625 38.487 0.027 0.000 1.059 138 N HN 1.948 nan 8.380 nan 0.000 0.467 139 G N 0.874 109.858 108.800 0.307 0.000 2.168 139 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.263 139 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.263 139 G C 0.326 175.253 174.900 0.046 0.000 0.977 139 G CA 0.844 46.002 45.100 0.097 0.000 0.659 139 G HN 0.777 nan 8.290 nan 0.000 0.533 140 T N -1.728 112.881 114.554 0.091 0.000 2.898 140 T HA 0.523 4.871 4.350 -0.003 0.000 0.301 140 T C -0.813 173.834 174.700 -0.089 0.000 1.049 140 T CA -0.794 61.324 62.100 0.030 0.000 1.095 140 T CB 1.785 70.695 68.868 0.070 0.000 0.976 140 T HN -0.049 nan 8.240 nan 0.000 0.539 141 P HA -0.100 nan 4.420 nan 0.000 0.220 141 P C 1.378 178.583 177.300 -0.159 0.000 1.144 141 P CA 0.908 63.842 63.100 -0.276 0.000 0.800 141 P CB 0.041 31.569 31.700 -0.286 0.000 0.772 142 Q N -2.082 117.672 119.800 -0.076 0.000 2.083 142 Q HA -0.152 4.187 4.340 -0.003 0.000 0.198 142 Q C 2.180 178.207 176.000 0.046 0.000 0.969 142 Q CA 1.326 57.109 55.803 -0.034 0.000 0.838 142 Q CB -1.215 27.515 28.738 -0.013 0.000 0.900 142 Q HN 0.499 nan 8.270 nan 0.000 0.436 143 H N -0.042 119.002 119.070 -0.043 0.000 2.321 143 H HA -0.087 4.468 4.556 -0.003 0.000 0.300 143 H C 1.605 176.878 175.328 -0.091 0.000 1.087 143 H CA 0.967 56.962 56.048 -0.088 0.000 1.319 143 H CB 0.144 29.817 29.762 -0.148 0.000 1.379 143 H HN 0.157 nan 8.280 nan 0.000 0.501 144 L N 0.551 121.647 121.223 -0.212 0.000 2.046 144 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 144 L C 3.048 179.839 176.870 -0.131 0.000 1.077 144 L CA 1.159 55.835 54.840 -0.274 0.000 0.747 144 L CB -1.229 40.621 42.059 -0.347 0.000 0.896 144 L HN 0.409 nan 8.230 nan 0.000 0.432 145 A N 0.465 123.239 122.820 -0.077 0.000 1.917 145 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 145 A C 2.419 180.093 177.584 0.149 0.000 1.182 145 A CA 1.930 54.002 52.037 0.058 0.000 0.633 145 A CB -1.164 17.866 19.000 0.051 0.000 0.819 145 A HN 0.446 nan 8.150 nan 0.000 0.448 146 G N -0.712 108.060 108.800 -0.048 0.000 2.421 146 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 146 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 146 G C 1.409 176.251 174.900 -0.097 0.000 1.171 146 G CA 1.005 45.927 45.100 -0.297 0.000 0.775 146 G HN 0.467 nan 8.290 nan 0.000 0.543 147 E N 0.083 120.283 120.200 0.001 0.000 2.106 147 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 147 E C 2.478 179.091 176.600 0.022 0.000 0.984 147 E CA 0.373 56.779 56.400 0.010 0.000 0.806 147 E CB -0.431 29.216 29.700 -0.088 0.000 0.750 147 E HN 0.359 nan 8.360 nan 0.000 0.458 148 L N 0.798 122.044 121.223 0.039 0.000 2.083 148 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 148 L C 2.223 179.232 176.870 0.232 0.000 1.083 148 L CA 1.176 56.059 54.840 0.073 0.000 0.752 148 L CB -0.586 41.426 42.059 -0.078 0.000 0.899 148 L HN 0.108 nan 8.230 nan 0.000 0.433 149 L N -0.447 120.969 121.223 0.322 0.000 2.056 149 L HA -0.185 4.154 4.340 -0.003 0.000 0.207 149 L C 2.146 179.021 176.870 0.009 0.000 1.078 149 L CA 1.828 56.767 54.840 0.164 0.000 0.749 149 L CB -0.887 41.175 42.059 0.005 0.000 0.901 149 L HN 0.404 nan 8.230 nan 0.000 0.433 150 N N -1.262 117.433 118.700 -0.008 0.000 2.061 150 N HA -0.216 4.522 4.740 -0.003 0.000 0.193 150 N C 1.749 177.217 175.510 -0.069 0.000 1.030 150 N CA 1.600 54.614 53.050 -0.061 0.000 0.856 150 N CB -0.140 38.337 38.487 -0.016 0.000 1.023 150 N HN 0.218 nan 8.380 nan 0.000 0.424 151 V N 0.468 120.375 119.914 -0.012 0.000 2.307 151 V HA -0.200 3.919 4.120 -0.003 0.000 0.245 151 V C 2.187 178.281 176.094 0.000 0.000 1.045 151 V CA 1.611 63.908 62.300 -0.005 0.000 1.024 151 V CB -0.509 31.323 31.823 0.015 0.000 0.651 151 V HN 0.280 nan 8.190 nan 0.000 0.449 152 S N 0.291 116.013 115.700 0.037 0.000 2.355 152 S HA -0.080 4.388 4.470 -0.003 0.000 0.222 152 S C 1.894 176.490 174.600 -0.007 0.000 1.031 152 S CA 1.457 59.686 58.200 0.048 0.000 0.993 152 S CB -0.332 62.961 63.200 0.154 0.000 0.859 152 S HN 0.645 nan 8.310 nan 0.000 0.453 153 A N 0.212 123.004 122.820 -0.047 0.000 2.308 153 A HA 0.328 4.646 4.320 -0.003 0.000 0.217 153 A C 0.399 177.923 177.584 -0.100 0.000 1.216 153 A CA -0.202 51.783 52.037 -0.086 0.000 0.864 153 A CB -0.204 18.715 19.000 -0.134 0.000 0.902 153 A HN 0.393 nan 8.150 nan 0.000 0.499 154 K N 0.824 121.157 120.400 -0.112 0.000 3.393 154 K HA -0.143 4.175 4.320 -0.003 0.000 0.272 154 K C -0.087 176.337 176.600 -0.294 0.000 1.004 154 K CA 0.848 57.035 56.287 -0.166 0.000 0.764 154 K CB -2.428 30.027 32.500 -0.077 0.000 1.373 154 K HN 0.759 nan 8.250 nan 0.000 0.458 155 T N -2.842 111.492 114.554 -0.366 0.000 2.910 155 T HA 0.485 4.833 4.350 -0.003 0.000 0.287 155 T C 0.051 174.423 174.700 -0.546 0.000 1.050 155 T CA -0.974 60.909 62.100 -0.363 0.000 1.011 155 T CB 1.570 70.339 68.868 -0.165 0.000 1.195 155 T HN 0.294 nan 8.240 nan 0.000 0.540 156 H N 0.429 119.522 119.070 0.040 0.000 2.674 156 H HA 0.310 4.865 4.556 -0.002 0.000 0.235 156 H C -0.305 175.084 175.328 0.102 0.000 1.330 156 H CA -0.395 55.693 56.048 0.067 0.000 1.052 156 H CB -0.054 29.741 29.762 0.054 0.000 1.954 156 H HN 0.484 nan 8.280 nan 0.000 0.566 157 M N 1.561 121.267 119.600 0.177 0.000 2.269 157 M HA 0.037 4.516 4.480 -0.003 0.000 0.350 157 M C 0.278 176.792 176.300 0.356 0.000 1.429 157 M CA 0.116 55.568 55.300 0.254 0.000 1.063 157 M CB 0.816 33.559 32.600 0.239 0.000 1.841 157 M HN -0.093 nan 8.290 nan 0.000 0.455 158 V N 3.903 123.987 119.914 0.284 0.000 2.455 158 V HA 0.050 4.168 4.120 -0.003 0.000 0.273 158 V C 0.519 176.687 176.094 0.123 0.000 1.045 158 V CA -0.436 61.983 62.300 0.200 0.000 0.976 158 V CB 0.283 32.172 31.823 0.109 0.000 0.993 158 V HN 0.706 nan 8.190 nan 0.000 0.475 159 H N 4.180 123.164 119.070 -0.144 0.000 2.964 159 H HA 0.277 4.832 4.556 -0.002 0.000 0.328 159 H C -0.923 174.169 175.328 -0.393 0.000 1.030 159 H CA -0.296 55.387 56.048 -0.609 0.000 1.445 159 H CB 1.020 30.535 29.762 -0.411 0.000 1.449 159 H HN 0.450 nan 8.280 nan 0.000 0.581 160 V N 9.292 128.864 119.914 -0.571 0.000 2.305 160 V HA 0.194 4.313 4.120 -0.003 0.000 0.275 160 V C -2.085 173.601 176.094 -0.681 0.000 1.020 160 V CA -1.432 60.550 62.300 -0.529 0.000 0.811 160 V CB 1.101 32.770 31.823 -0.256 0.000 1.031 160 V HN 0.757 nan 8.190 nan 0.000 0.439 161 P HA 0.416 nan 4.420 nan 0.000 0.276 161 P C -1.311 175.667 177.300 -0.537 0.000 1.244 161 P CA 0.009 62.722 63.100 -0.644 0.000 0.801 161 P CB 1.330 32.646 31.700 -0.639 0.000 1.006 162 Y N -0.455 119.739 120.300 -0.176 0.000 2.965 162 Y HA 0.630 5.179 4.550 -0.002 0.000 0.310 162 Y C 0.271 176.130 175.900 -0.068 0.000 1.480 162 Y CA -0.720 57.317 58.100 -0.105 0.000 1.094 162 Y CB 1.750 40.163 38.460 -0.079 0.000 1.377 162 Y HN 0.167 nan 8.280 nan 0.000 0.514 163 K N -0.443 120.048 120.400 0.152 0.000 2.570 163 K HA 0.561 4.879 4.320 -0.003 0.000 0.256 163 K C -1.326 175.324 176.600 0.085 0.000 0.939 163 K CA -0.483 55.862 56.287 0.097 0.000 0.833 163 K CB 2.056 34.594 32.500 0.064 0.000 1.318 163 K HN 0.815 nan 8.250 nan 0.000 0.433 164 G N 1.514 110.360 108.800 0.075 0.000 3.712 164 G HA2 0.511 4.469 3.960 -0.003 0.000 0.327 164 G HA3 0.511 4.469 3.960 -0.003 0.000 0.327 164 G C 0.134 175.063 174.900 0.050 0.000 1.566 164 G CA -0.173 44.975 45.100 0.080 0.000 0.953 164 G HN 0.787 nan 8.290 nan 0.000 0.488 165 c N -0.011 118.600 118.600 0.018 0.000 5.889 165 c HA -0.232 4.336 4.570 -0.003 0.000 0.327 165 c C 2.978 177.025 174.090 -0.072 0.000 2.422 165 c CA 0.713 57.026 56.329 -0.026 0.000 2.187 165 c CB -1.191 41.317 42.510 -0.003 0.000 3.227 165 c HN 1.014 nan 8.230 nan 0.000 0.269 166 G N 2.667 111.446 108.800 -0.036 0.000 2.764 166 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.219 166 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.219 166 G C -0.535 174.299 174.900 -0.110 0.000 1.259 166 G CA 2.480 47.548 45.100 -0.053 0.000 0.793 166 G HN 0.554 nan 8.290 nan 0.000 0.633 167 P HA 0.032 nan 4.420 nan 0.000 0.218 167 P C 2.074 179.127 177.300 -0.412 0.000 1.149 167 P CA 1.883 64.921 63.100 -0.103 0.000 0.817 167 P CB -0.163 31.585 31.700 0.080 0.000 0.785 168 A N -0.364 122.145 122.820 -0.518 0.000 1.841 168 A HA -0.162 4.157 4.320 -0.003 0.000 0.214 168 A C 2.243 179.516 177.584 -0.518 0.000 1.195 168 A CA 1.387 52.921 52.037 -0.839 0.000 0.611 168 A CB -1.624 17.129 19.000 -0.413 0.000 0.835 168 A HN 0.077 nan 8.150 nan 0.000 0.443 169 L N -0.233 120.788 121.223 -0.337 0.000 1.971 169 L HA -0.287 4.052 4.340 -0.003 0.000 0.215 169 L C 2.627 179.281 176.870 -0.361 0.000 1.072 169 L CA 1.912 56.551 54.840 -0.334 0.000 0.758 169 L CB -0.719 41.124 42.059 -0.360 0.000 0.889 169 L HN 0.636 nan 8.230 nan 0.000 0.433 170 N N -0.171 118.337 118.700 -0.319 0.000 2.089 170 N HA -0.296 4.442 4.740 -0.003 0.000 0.198 170 N C 1.338 176.722 175.510 -0.210 0.000 1.017 170 N CA 2.398 55.305 53.050 -0.238 0.000 0.880 170 N CB -0.032 38.359 38.487 -0.159 0.000 1.042 170 N HN 0.341 nan 8.380 nan 0.000 0.446 171 D N -0.579 119.655 120.400 -0.276 0.000 2.183 171 D HA -0.056 4.582 4.640 -0.003 0.000 0.203 171 D C 1.797 178.004 176.300 -0.156 0.000 0.969 171 D CA 0.233 54.109 54.000 -0.206 0.000 0.842 171 D CB 0.117 40.753 40.800 -0.274 0.000 0.957 171 D HN 0.094 nan 8.370 nan 0.000 0.484 172 V N 0.019 119.814 119.914 -0.198 0.000 2.488 172 V HA -0.115 4.003 4.120 -0.003 0.000 0.246 172 V C 1.981 178.021 176.094 -0.090 0.000 1.046 172 V CA 1.094 63.326 62.300 -0.113 0.000 1.053 172 V CB -0.216 31.548 31.823 -0.099 0.000 0.679 172 V HN 0.186 nan 8.190 nan 0.000 0.458 173 L N 0.819 121.958 121.223 -0.139 0.000 2.013 173 L HA -0.095 4.243 4.340 -0.003 0.000 0.212 173 L C 2.525 179.361 176.870 -0.056 0.000 1.073 173 L CA 2.003 56.778 54.840 -0.109 0.000 0.753 173 L CB -1.109 40.839 42.059 -0.185 0.000 0.890 173 L HN 0.478 nan 8.230 nan 0.000 0.432 174 G N -2.223 106.542 108.800 -0.058 0.000 2.848 174 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.208 174 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.208 174 G C 0.767 175.658 174.900 -0.016 0.000 1.152 174 G CA 0.512 45.595 45.100 -0.029 0.000 0.789 174 G HN 0.329 nan 8.290 nan 0.000 0.531 175 S N -1.288 114.402 115.700 -0.017 0.000 3.812 175 S HA -0.177 4.291 4.470 -0.003 0.000 0.341 175 S C 0.944 175.550 174.600 0.010 0.000 1.057 175 S CA 0.991 59.191 58.200 -0.001 0.000 1.015 175 S CB -1.474 61.727 63.200 0.001 0.000 0.893 175 S HN 0.678 nan 8.310 nan 0.000 0.476 176 Q N -0.703 119.103 119.800 0.010 0.000 2.220 176 Q HA 0.600 4.938 4.340 -0.003 0.000 0.205 176 Q C 1.264 177.306 176.000 0.070 0.000 0.865 176 Q CA 0.132 55.956 55.803 0.034 0.000 0.960 176 Q CB 0.450 29.209 28.738 0.035 0.000 1.097 176 Q HN 0.698 nan 8.270 nan 0.000 0.493 177 I N -3.135 117.474 120.570 0.065 0.000 5.007 177 I HA 0.315 4.483 4.170 -0.003 0.000 0.323 177 I C 1.128 177.313 176.117 0.114 0.000 1.195 177 I CA 1.308 62.673 61.300 0.109 0.000 1.407 177 I CB 0.773 38.863 38.000 0.149 0.000 1.544 177 I HN 0.105 nan 8.210 nan 0.000 0.505 178 G N 1.603 110.461 108.800 0.098 0.000 2.284 178 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.230 178 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.230 178 G C -0.091 174.927 174.900 0.197 0.000 1.021 178 G CA 0.314 45.502 45.100 0.145 0.000 0.619 178 G HN 0.879 nan 8.290 nan 0.000 0.510 179 L N -0.462 120.864 121.223 0.171 0.000 2.611 179 L HA 0.846 5.185 4.340 -0.003 0.000 0.260 179 L C -0.662 176.300 176.870 0.153 0.000 0.924 179 L CA 0.390 55.335 54.840 0.175 0.000 0.901 179 L CB 1.462 43.645 42.059 0.206 0.000 1.369 179 L HN 1.554 nan 8.230 nan 0.000 0.415 180 A N 3.484 126.360 122.820 0.094 0.000 2.527 180 A HA 0.906 5.225 4.320 -0.003 0.000 0.293 180 A C -1.624 175.947 177.584 -0.022 0.000 1.117 180 A CA -0.607 51.473 52.037 0.072 0.000 0.723 180 A CB 2.136 21.116 19.000 -0.034 0.000 1.313 180 A HN 0.688 nan 8.150 nan 0.000 0.411 181 V N 1.632 121.515 119.914 -0.053 0.000 2.334 181 V HA 0.574 4.692 4.120 -0.003 0.000 0.281 181 V C 0.068 176.091 176.094 -0.118 0.000 1.016 181 V CA -0.291 61.856 62.300 -0.254 0.000 0.832 181 V CB 0.560 32.110 31.823 -0.456 0.000 0.999 181 V HN 1.141 nan 8.190 nan 0.000 0.439 182 V N 1.642 121.488 119.914 -0.112 0.000 3.155 182 V HA 0.800 4.919 4.120 -0.003 0.000 0.313 182 V C 0.305 176.366 176.094 -0.055 0.000 1.162 182 V CA -0.712 61.550 62.300 -0.062 0.000 1.048 182 V CB 1.866 33.658 31.823 -0.051 0.000 1.092 182 V HN 0.801 nan 8.190 nan 0.000 0.447 183 T N -0.802 113.728 114.554 -0.039 0.000 2.903 183 T HA 0.450 4.798 4.350 -0.003 0.000 0.314 183 T C 1.332 176.009 174.700 -0.038 0.000 1.078 183 T CA 0.284 62.358 62.100 -0.043 0.000 1.114 183 T CB 0.983 69.820 68.868 -0.051 0.000 0.987 183 T HN 1.649 nan 8.240 nan 0.000 0.548 184 A N 2.201 124.990 122.820 -0.052 0.000 1.972 184 A HA -0.053 4.266 4.320 -0.003 0.000 0.219 184 A C 2.558 180.113 177.584 -0.047 0.000 1.169 184 A CA 1.674 53.688 52.037 -0.038 0.000 0.635 184 A CB -1.281 17.693 19.000 -0.045 0.000 0.810 184 A HN 1.048 nan 8.150 nan 0.000 0.446 185 S N 0.741 116.377 115.700 -0.107 0.000 2.402 185 S HA -0.174 4.294 4.470 -0.003 0.000 0.229 185 S C 2.089 176.698 174.600 0.016 0.000 1.021 185 S CA 1.461 59.612 58.200 -0.082 0.000 0.974 185 S CB -0.879 62.215 63.200 -0.177 0.000 0.800 185 S HN 0.940 nan 8.310 nan 0.000 0.484 186 S N 2.318 118.037 115.700 0.031 0.000 2.400 186 S HA 0.097 4.565 4.470 -0.003 0.000 0.232 186 S C 1.703 176.420 174.600 0.196 0.000 1.025 186 S CA 0.884 59.139 58.200 0.092 0.000 0.993 186 S CB -0.473 62.758 63.200 0.050 0.000 0.808 186 S HN 0.773 nan 8.310 nan 0.000 0.478 187 A N 0.272 123.188 122.820 0.161 0.000 2.048 187 A HA 0.517 4.835 4.320 -0.003 0.000 0.197 187 A C 1.899 179.608 177.584 0.207 0.000 1.486 187 A CA 0.101 52.244 52.037 0.176 0.000 1.029 187 A CB -0.347 18.698 19.000 0.074 0.000 1.101 187 A HN 0.405 nan 8.150 nan 0.000 0.470 188 I N 0.868 121.502 120.570 0.107 0.000 2.091 188 I HA -0.184 3.985 4.170 -0.003 0.000 0.239 188 I C -0.696 175.424 176.117 0.005 0.000 1.061 188 I CA 1.827 63.156 61.300 0.049 0.000 1.317 188 I CB -0.908 37.102 38.000 0.017 0.000 1.031 188 I HN 0.178 nan 8.210 nan 0.000 0.401 189 P HA -0.193 nan 4.420 nan 0.000 0.216 189 P C 1.511 178.609 177.300 -0.337 0.000 1.150 189 P CA 1.743 64.680 63.100 -0.272 0.000 0.843 189 P CB -0.115 31.301 31.700 -0.474 0.000 0.787 190 F N -1.525 118.426 119.950 0.002 0.000 2.206 190 F HA -0.044 4.482 4.527 -0.002 0.000 0.298 190 F C 2.278 178.081 175.800 0.005 0.000 1.090 190 F CA 0.871 58.872 58.000 0.002 0.000 1.323 190 F CB -1.205 37.793 39.000 -0.003 0.000 1.028 190 F HN -0.165 nan 8.300 nan 0.000 0.492 191 I N 0.168 120.834 120.570 0.160 0.000 2.226 191 I HA -0.269 3.900 4.170 -0.003 0.000 0.245 191 I C 2.272 178.417 176.117 0.048 0.000 1.100 191 I CA 1.144 62.500 61.300 0.094 0.000 1.374 191 I CB -0.402 37.644 38.000 0.076 0.000 1.057 191 I HN 0.012 nan 8.210 nan 0.000 0.413 192 K N 1.207 121.616 120.400 0.015 0.000 2.097 192 K HA -0.023 4.295 4.320 -0.003 0.000 0.205 192 K C 1.766 178.360 176.600 -0.010 0.000 1.050 192 K CA 1.479 57.762 56.287 -0.006 0.000 0.938 192 K CB -0.518 31.965 32.500 -0.029 0.000 0.718 192 K HN 0.294 nan 8.250 nan 0.000 0.442 193 A N 0.850 123.656 122.820 -0.023 0.000 2.359 193 A HA 0.343 4.661 4.320 -0.003 0.000 0.240 193 A C 1.282 178.884 177.584 0.029 0.000 1.306 193 A CA 0.580 52.607 52.037 -0.016 0.000 0.898 193 A CB -0.760 18.204 19.000 -0.060 0.000 0.956 193 A HN 0.393 nan 8.150 nan 0.000 0.497 194 G N 0.238 109.063 108.800 0.041 0.000 2.225 194 G HA2 -0.367 3.592 3.960 -0.003 0.000 0.272 194 G HA3 -0.367 3.592 3.960 -0.003 0.000 0.272 194 G C 0.994 175.938 174.900 0.073 0.000 0.996 194 G CA 1.136 46.266 45.100 0.051 0.000 0.710 194 G HN 0.615 nan 8.290 nan 0.000 0.522 195 K N -1.121 119.349 120.400 0.116 0.000 2.365 195 K HA 0.287 4.606 4.320 -0.003 0.000 0.199 195 K C 0.875 177.541 176.600 0.111 0.000 1.045 195 K CA 0.623 56.995 56.287 0.142 0.000 0.962 195 K CB 0.190 32.857 32.500 0.278 0.000 0.759 195 K HN 0.472 nan 8.250 nan 0.000 0.469 196 L N 0.017 121.308 121.223 0.113 0.000 2.518 196 L HA 0.229 4.567 4.340 -0.003 0.000 0.257 196 L C -1.144 175.773 176.870 0.077 0.000 0.980 196 L CA -1.088 53.802 54.840 0.083 0.000 0.837 196 L CB 2.294 44.403 42.059 0.084 0.000 1.410 196 L HN -0.156 nan 8.230 nan 0.000 0.410 197 Q N 1.886 121.727 119.800 0.068 0.000 2.290 197 Q HA 0.718 5.057 4.340 -0.003 0.000 0.259 197 Q C -0.889 175.155 176.000 0.074 0.000 0.941 197 Q CA -0.331 55.511 55.803 0.066 0.000 0.912 197 Q CB 2.052 30.828 28.738 0.062 0.000 1.244 197 Q HN 0.646 nan 8.270 nan 0.000 0.441 198 A N 5.602 128.463 122.820 0.068 0.000 2.269 198 A HA 0.324 4.642 4.320 -0.003 0.000 0.302 198 A C 0.335 177.959 177.584 0.066 0.000 1.266 198 A CA -0.510 51.573 52.037 0.077 0.000 0.894 198 A CB 0.078 19.121 19.000 0.071 0.000 1.147 198 A HN 1.066 nan 8.150 nan 0.000 0.537 199 L N 1.483 122.754 121.223 0.079 0.000 2.217 199 L HA 0.179 4.517 4.340 -0.003 0.000 0.211 199 L C 1.151 178.005 176.870 -0.026 0.000 1.107 199 L CA 1.285 56.138 54.840 0.023 0.000 0.783 199 L CB -0.301 41.759 42.059 0.000 0.000 0.919 199 L HN 0.822 nan 8.230 nan 0.000 0.442 200 A N -0.725 122.113 122.820 0.029 0.000 2.594 200 A HA 0.537 4.856 4.320 -0.003 0.000 0.296 200 A C -0.935 176.722 177.584 0.121 0.000 1.056 200 A CA -0.605 51.428 52.037 -0.006 0.000 0.693 200 A CB 1.049 19.924 19.000 -0.209 0.000 1.278 200 A HN -0.134 nan 8.150 nan 0.000 0.408 201 V N -0.698 119.265 119.914 0.083 0.000 2.834 201 V HA 0.762 4.881 4.120 -0.003 0.000 0.313 201 V C 0.700 176.884 176.094 0.150 0.000 1.060 201 V CA 0.212 62.584 62.300 0.120 0.000 0.989 201 V CB 1.175 33.040 31.823 0.070 0.000 1.041 201 V HN 0.913 nan 8.190 nan 0.000 0.459 202 T N 1.448 116.129 114.554 0.212 0.000 3.057 202 T HA 0.089 4.437 4.350 -0.003 0.000 0.254 202 T C 0.971 175.822 174.700 0.252 0.000 1.094 202 T CA 0.924 63.231 62.100 0.345 0.000 1.088 202 T CB -0.202 68.885 68.868 0.366 0.000 0.934 202 T HN 1.004 nan 8.240 nan 0.000 0.497 203 S N 1.001 116.780 115.700 0.132 0.000 2.600 203 S HA 0.298 4.766 4.470 -0.003 0.000 0.265 203 S C 1.118 175.755 174.600 0.063 0.000 1.325 203 S CA -0.730 57.509 58.200 0.065 0.000 1.002 203 S CB 1.381 64.581 63.200 0.000 0.000 0.921 203 S HN 0.188 nan 8.310 nan 0.000 0.554 204 K N 0.852 121.268 120.400 0.027 0.000 2.103 204 K HA -0.154 4.165 4.320 -0.003 0.000 0.207 204 K C 0.901 177.506 176.600 0.008 0.000 1.048 204 K CA 1.626 57.926 56.287 0.021 0.000 0.930 204 K CB -0.052 32.446 32.500 -0.004 0.000 0.716 204 K HN 0.902 nan 8.250 nan 0.000 0.444 205 E N -0.357 119.838 120.200 -0.008 0.000 2.339 205 E HA 0.263 4.611 4.350 -0.003 0.000 0.262 205 E C -0.916 175.684 176.600 -0.001 0.000 0.934 205 E CA -1.112 55.284 56.400 -0.006 0.000 0.802 205 E CB 1.181 30.874 29.700 -0.012 0.000 1.275 205 E HN -0.052 nan 8.360 nan 0.000 0.427 206 R N 0.390 120.891 120.500 0.002 0.000 2.583 206 R HA 0.324 4.663 4.340 -0.003 0.000 0.268 206 R C -0.140 176.164 176.300 0.007 0.000 1.101 206 R CA -0.734 55.370 56.100 0.007 0.000 1.180 206 R CB 0.994 31.298 30.300 0.006 0.000 1.128 206 R HN 0.568 nan 8.270 nan 0.000 0.568 207 S N 0.085 115.792 115.700 0.012 0.000 2.429 207 S HA 0.327 4.796 4.470 -0.003 0.000 0.302 207 S C 1.271 175.880 174.600 0.015 0.000 1.115 207 S CA 0.017 58.225 58.200 0.013 0.000 1.095 207 S CB 1.402 64.609 63.200 0.013 0.000 0.987 207 S HN 0.673 nan 8.310 nan 0.000 0.474 208 A N 5.636 128.468 122.820 0.019 0.000 1.920 208 A HA -0.257 4.061 4.320 -0.003 0.000 0.229 208 A C 2.057 179.654 177.584 0.022 0.000 1.516 208 A CA 2.606 54.656 52.037 0.022 0.000 0.714 208 A CB -1.668 17.348 19.000 0.028 0.000 0.845 208 A HN 1.038 nan 8.150 nan 0.000 0.493 209 L N -2.322 118.916 121.223 0.025 0.000 2.195 209 L HA -0.229 4.109 4.340 -0.003 0.000 0.225 209 L C 0.712 177.591 176.870 0.015 0.000 1.096 209 L CA 1.913 56.764 54.840 0.019 0.000 0.814 209 L CB -0.313 41.757 42.059 0.018 0.000 0.901 209 L HN 0.493 nan 8.230 nan 0.000 0.446 210 L N -0.867 120.365 121.223 0.015 0.000 2.475 210 L HA 0.206 4.545 4.340 -0.003 0.000 0.253 210 L C -1.564 175.315 176.870 0.014 0.000 1.483 210 L CA -0.962 53.888 54.840 0.016 0.000 0.869 210 L CB 1.148 43.219 42.059 0.020 0.000 1.086 210 L HN -0.153 nan 8.230 nan 0.000 0.514 211 P HA -0.172 nan 4.420 nan 0.000 0.221 211 P C 1.159 178.464 177.300 0.008 0.000 1.145 211 P CA 1.598 64.703 63.100 0.010 0.000 0.795 211 P CB 0.382 32.087 31.700 0.008 0.000 0.775 212 E N 0.329 120.535 120.200 0.010 0.000 2.385 212 E HA 0.087 4.436 4.350 -0.003 0.000 0.194 212 E C 1.128 177.733 176.600 0.008 0.000 1.013 212 E CA 0.254 56.659 56.400 0.008 0.000 0.866 212 E CB -0.740 28.966 29.700 0.010 0.000 0.832 212 E HN 0.227 nan 8.360 nan 0.000 0.500 213 V N 1.573 121.494 119.914 0.012 0.000 2.406 213 V HA 0.486 4.605 4.120 -0.003 0.000 0.272 213 V C -2.823 173.273 176.094 0.004 0.000 1.043 213 V CA -2.563 59.745 62.300 0.012 0.000 0.915 213 V CB 1.600 33.438 31.823 0.026 0.000 0.988 213 V HN 0.105 nan 8.190 nan 0.000 0.466 214 P HA 0.221 nan 4.420 nan 0.000 0.274 214 P C 0.081 177.365 177.300 -0.026 0.000 1.231 214 P CA 0.020 63.107 63.100 -0.021 0.000 0.790 214 P CB 0.444 32.123 31.700 -0.035 0.000 0.951 215 T N 0.901 115.440 114.554 -0.024 0.000 2.900 215 T HA 0.055 4.403 4.350 -0.003 0.000 0.307 215 T C 1.764 176.414 174.700 -0.083 0.000 1.065 215 T CA -0.272 61.814 62.100 -0.022 0.000 1.105 215 T CB 0.261 69.125 68.868 -0.006 0.000 0.979 215 T HN 0.052 nan 8.240 nan 0.000 0.544 216 V N 2.859 122.698 119.914 -0.125 0.000 2.295 216 V HA -0.207 3.912 4.120 -0.003 0.000 0.246 216 V C 2.686 178.670 176.094 -0.183 0.000 1.049 216 V CA 2.245 64.370 62.300 -0.292 0.000 1.024 216 V CB -1.200 30.235 31.823 -0.646 0.000 0.648 216 V HN 1.047 nan 8.190 nan 0.000 0.447 217 A N -0.272 122.508 122.820 -0.066 0.000 1.917 217 A HA -0.304 4.015 4.320 -0.003 0.000 0.219 217 A C 2.118 179.677 177.584 -0.043 0.000 1.182 217 A CA 2.193 54.217 52.037 -0.022 0.000 0.633 217 A CB -0.573 18.442 19.000 0.025 0.000 0.819 217 A HN 0.642 nan 8.150 nan 0.000 0.448 218 E N -0.504 119.668 120.200 -0.045 0.000 2.409 218 E HA -0.118 4.230 4.350 -0.003 0.000 0.198 218 E C 1.249 177.814 176.600 -0.058 0.000 1.024 218 E CA 0.715 57.090 56.400 -0.042 0.000 0.861 218 E CB -0.040 29.640 29.700 -0.033 0.000 0.788 218 E HN 0.744 nan 8.360 nan 0.000 0.521 219 Q N -0.295 119.452 119.800 -0.089 0.000 2.204 219 Q HA 0.158 4.497 4.340 -0.003 0.000 0.209 219 Q C 0.153 176.089 176.000 -0.107 0.000 0.861 219 Q CA -0.186 55.553 55.803 -0.105 0.000 0.971 219 Q CB 1.341 29.991 28.738 -0.145 0.000 1.095 219 Q HN 0.028 nan 8.270 nan 0.000 0.486 220 G N 0.608 109.357 108.800 -0.086 0.000 4.160 220 G HA2 0.375 4.333 3.960 -0.003 0.000 0.341 220 G HA3 0.375 4.333 3.960 -0.003 0.000 0.341 220 G C -0.623 174.236 174.900 -0.068 0.000 1.510 220 G CA -0.222 44.839 45.100 -0.064 0.000 1.011 220 G HN 0.034 nan 8.290 nan 0.000 0.491 221 V N 2.398 122.255 119.914 -0.095 0.000 2.339 221 V HA 0.515 4.634 4.120 -0.003 0.000 0.261 221 V C 0.969 177.058 176.094 -0.007 0.000 1.058 221 V CA -0.586 61.668 62.300 -0.076 0.000 0.897 221 V CB 0.349 32.075 31.823 -0.163 0.000 1.052 221 V HN 0.780 nan 8.190 nan 0.000 0.480 222 A N 3.818 126.645 122.820 0.011 0.000 2.351 222 A HA 0.630 4.949 4.320 -0.003 0.000 0.257 222 A C 1.440 179.064 177.584 0.067 0.000 1.087 222 A CA 0.435 52.492 52.037 0.033 0.000 0.798 222 A CB 0.193 19.202 19.000 0.015 0.000 1.033 222 A HN 1.979 nan 8.150 nan 0.000 0.488 223 G N -1.329 107.512 108.800 0.068 0.000 2.143 223 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.249 223 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.249 223 G C -0.167 174.783 174.900 0.084 0.000 0.981 223 G CA 0.783 45.918 45.100 0.058 0.000 0.665 223 G HN 1.578 nan 8.290 nan 0.000 0.528 224 Y N 1.885 122.185 120.300 -0.001 0.000 2.345 224 Y HA 0.554 5.102 4.550 -0.003 0.000 0.331 224 Y C -0.146 175.766 175.900 0.021 0.000 0.959 224 Y CA -1.034 57.072 58.100 0.010 0.000 1.204 224 Y CB 0.944 39.398 38.460 -0.010 0.000 1.135 224 Y HN 0.419 nan 8.280 nan 0.000 0.477 225 E N 6.549 126.709 120.200 -0.065 0.000 2.313 225 E HA 0.453 4.802 4.350 -0.003 0.000 0.280 225 E C -2.222 174.356 176.600 -0.037 0.000 0.898 225 E CA -0.966 55.455 56.400 0.034 0.000 0.803 225 E CB 1.866 31.593 29.700 0.046 0.000 1.286 225 E HN 0.328 nan 8.360 nan 0.000 0.401 226 L N 2.834 124.077 121.223 0.034 0.000 2.439 226 L HA 0.543 4.882 4.340 -0.003 0.000 0.270 226 L C -1.140 175.798 176.870 0.113 0.000 0.972 226 L CA -0.670 54.216 54.840 0.077 0.000 0.836 226 L CB 1.549 43.628 42.059 0.034 0.000 1.255 226 L HN 0.652 nan 8.230 nan 0.000 0.404 227 N N 2.323 121.116 118.700 0.155 0.000 2.371 227 N HA 0.206 4.944 4.740 -0.003 0.000 0.291 227 N C -0.996 174.691 175.510 0.295 0.000 1.053 227 N CA -0.430 52.721 53.050 0.168 0.000 0.870 227 N CB 2.458 40.947 38.487 0.003 0.000 1.503 227 N HN 0.604 nan 8.380 nan 0.000 0.485 228 Q N 4.678 124.584 119.800 0.176 0.000 2.323 228 Q HA 0.160 4.499 4.340 -0.003 0.000 0.257 228 Q C -0.155 175.845 176.000 -0.000 0.000 1.022 228 Q CA -0.695 55.067 55.803 -0.068 0.000 0.919 228 Q CB 0.468 29.111 28.738 -0.159 0.000 1.220 228 Q HN 0.529 nan 8.270 nan 0.000 0.427 229 W N 3.347 124.635 121.300 -0.019 0.000 2.183 229 W HA 0.389 5.048 4.660 -0.002 0.000 0.348 229 W C -1.087 175.147 176.519 -0.475 0.000 1.257 229 W CA -0.694 56.499 57.345 -0.252 0.000 1.324 229 W CB 0.161 29.493 29.460 -0.213 0.000 1.144 229 W HN 0.661 nan 8.180 nan 0.000 0.622 230 H N -0.086 119.119 119.070 0.226 0.000 3.181 230 H HA 0.517 5.071 4.556 -0.003 0.000 0.331 230 H C 0.238 175.620 175.328 0.090 0.000 0.988 230 H CA -0.141 55.999 56.048 0.154 0.000 1.449 230 H CB 1.276 31.091 29.762 0.088 0.000 1.749 230 H HN 0.780 nan 8.280 nan 0.000 0.501 231 G N 1.319 110.292 108.800 0.289 0.000 2.682 231 G HA2 0.563 4.521 3.960 -0.003 0.000 0.303 231 G HA3 0.563 4.521 3.960 -0.003 0.000 0.303 231 G C -1.839 173.218 174.900 0.261 0.000 1.341 231 G CA -0.926 44.282 45.100 0.181 0.000 0.784 231 G HN 0.402 nan 8.290 nan 0.000 0.497 232 L N 0.353 121.739 121.223 0.272 0.000 2.362 232 L HA 0.650 4.988 4.340 -0.003 0.000 0.275 232 L C -0.507 176.447 176.870 0.141 0.000 0.998 232 L CA -0.651 54.291 54.840 0.170 0.000 0.820 232 L CB 1.970 44.102 42.059 0.120 0.000 1.270 232 L HN 0.260 nan 8.230 nan 0.000 0.415 233 L N 3.340 124.579 121.223 0.027 0.000 2.323 233 L HA 0.800 5.138 4.340 -0.003 0.000 0.265 233 L C -0.307 176.592 176.870 0.049 0.000 1.012 233 L CA -1.061 53.763 54.840 -0.028 0.000 0.820 233 L CB 2.198 44.138 42.059 -0.198 0.000 1.334 233 L HN 0.363 nan 8.230 nan 0.000 0.427 234 V N -1.463 118.486 119.914 0.058 0.000 3.158 234 V HA 0.654 4.773 4.120 -0.003 0.000 0.315 234 V C -2.677 173.449 176.094 0.053 0.000 1.148 234 V CA -2.850 59.483 62.300 0.054 0.000 1.042 234 V CB 1.312 33.133 31.823 -0.003 0.000 1.101 234 V HN 0.497 nan 8.190 nan 0.000 0.448 235 P HA 0.117 nan 4.420 nan 0.000 0.265 235 P C 1.154 178.388 177.300 -0.111 0.000 1.187 235 P CA 1.030 64.050 63.100 -0.133 0.000 0.766 235 P CB 0.531 32.166 31.700 -0.109 0.000 0.820 236 G N 3.107 111.810 108.800 -0.161 0.000 2.545 236 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.222 236 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.222 236 G C 1.204 176.065 174.900 -0.065 0.000 1.126 236 G CA 0.962 46.009 45.100 -0.089 0.000 0.754 236 G HN 0.619 nan 8.290 nan 0.000 0.583 237 A N -0.227 122.549 122.820 -0.073 0.000 2.307 237 A HA 0.436 4.754 4.320 -0.003 0.000 0.218 237 A C 1.087 178.633 177.584 -0.064 0.000 1.228 237 A CA 0.336 52.338 52.037 -0.058 0.000 0.857 237 A CB -0.156 18.813 19.000 -0.051 0.000 0.897 237 A HN 0.182 nan 8.150 nan 0.000 0.495 238 T N 3.522 118.031 114.554 -0.074 0.000 2.817 238 T HA 0.296 4.645 4.350 -0.003 0.000 0.295 238 T C -2.443 172.197 174.700 -0.100 0.000 0.958 238 T CA -0.441 61.600 62.100 -0.098 0.000 1.157 238 T CB 0.379 69.180 68.868 -0.111 0.000 0.898 238 T HN 0.166 nan 8.240 nan 0.000 0.536 239 P HA -0.011 nan 4.420 nan 0.000 0.264 239 P C 0.915 178.152 177.300 -0.105 0.000 1.179 239 P CA -0.205 62.835 63.100 -0.100 0.000 0.763 239 P CB 0.389 32.023 31.700 -0.110 0.000 0.806 240 M N 4.894 124.448 119.600 -0.076 0.000 2.106 240 M HA -0.201 4.277 4.480 -0.003 0.000 0.259 240 M C 1.783 178.042 176.300 -0.068 0.000 1.068 240 M CA 2.243 57.504 55.300 -0.065 0.000 1.100 240 M CB -1.481 31.089 32.600 -0.049 0.000 1.351 240 M HN 0.416 nan 8.290 nan 0.000 0.404 241 A N -1.089 121.689 122.820 -0.070 0.000 1.940 241 A HA -0.110 4.209 4.320 -0.003 0.000 0.219 241 A C 2.184 179.708 177.584 -0.101 0.000 1.176 241 A CA 2.039 54.040 52.037 -0.060 0.000 0.631 241 A CB -1.236 17.735 19.000 -0.048 0.000 0.814 241 A HN 0.404 nan 8.150 nan 0.000 0.446 242 V N -0.180 119.611 119.914 -0.206 0.000 2.307 242 V HA -0.267 3.851 4.120 -0.003 0.000 0.245 242 V C 2.578 178.519 176.094 -0.255 0.000 1.045 242 V CA 2.224 64.277 62.300 -0.412 0.000 1.024 242 V CB -0.853 30.584 31.823 -0.644 0.000 0.651 242 V HN 0.529 nan 8.190 nan 0.000 0.449 243 R N -0.352 120.055 120.500 -0.154 0.000 2.105 243 R HA -0.240 4.099 4.340 -0.003 0.000 0.239 243 R C 2.418 178.735 176.300 0.028 0.000 1.135 243 R CA 1.770 57.835 56.100 -0.058 0.000 0.967 243 R CB -0.299 29.971 30.300 -0.049 0.000 0.861 243 R HN 0.450 nan 8.270 nan 0.000 0.442 244 Q N 0.722 120.534 119.800 0.021 0.000 2.083 244 Q HA -0.146 4.192 4.340 -0.003 0.000 0.198 244 Q C 1.855 177.933 176.000 0.131 0.000 0.969 244 Q CA 1.545 57.403 55.803 0.092 0.000 0.838 244 Q CB 0.031 28.795 28.738 0.044 0.000 0.900 244 Q HN -0.050 nan 8.270 nan 0.000 0.436 245 K N 0.024 120.472 120.400 0.080 0.000 2.063 245 K HA -0.115 4.204 4.320 -0.003 0.000 0.208 245 K C 1.745 178.435 176.600 0.149 0.000 1.048 245 K CA 1.465 57.827 56.287 0.126 0.000 0.928 245 K CB -0.496 32.119 32.500 0.192 0.000 0.713 245 K HN 0.293 nan 8.250 nan 0.000 0.442 246 L N -0.444 120.872 121.223 0.155 0.000 2.046 246 L HA -0.165 4.174 4.340 -0.003 0.000 0.208 246 L C 2.336 179.264 176.870 0.096 0.000 1.077 246 L CA 1.600 56.527 54.840 0.145 0.000 0.747 246 L CB -0.641 41.495 42.059 0.127 0.000 0.896 246 L HN 0.262 nan 8.230 nan 0.000 0.432 247 Y N 1.357 121.675 120.300 0.029 0.000 2.053 247 Y HA -0.381 4.167 4.550 -0.003 0.000 0.277 247 Y C 2.414 178.322 175.900 0.014 0.000 1.159 247 Y CA 2.054 60.163 58.100 0.015 0.000 1.125 247 Y CB -0.242 38.222 38.460 0.006 0.000 0.969 247 Y HN 0.243 nan 8.280 nan 0.000 0.492 248 D N 0.121 120.419 120.400 -0.169 0.000 2.154 248 D HA -0.256 4.382 4.640 -0.003 0.000 0.190 248 D C 2.347 178.525 176.300 -0.203 0.000 1.003 248 D CA 1.608 55.484 54.000 -0.207 0.000 0.849 248 D CB -1.268 39.522 40.800 -0.017 0.000 0.942 248 D HN 0.608 nan 8.370 nan 0.000 0.446 249 G N 0.735 109.476 108.800 -0.099 0.000 2.843 249 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.232 249 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.232 249 G C 1.681 176.508 174.900 -0.121 0.000 1.186 249 G CA 1.456 46.514 45.100 -0.070 0.000 0.766 249 G HN 0.398 nan 8.290 nan 0.000 0.647 250 I N -0.163 120.302 120.570 -0.175 0.000 4.124 250 I HA 0.270 4.438 4.170 -0.003 0.000 0.311 250 I C 2.888 178.904 176.117 -0.167 0.000 1.259 250 I CA 0.713 61.949 61.300 -0.106 0.000 1.315 250 I CB 0.253 38.217 38.000 -0.060 0.000 1.223 250 I HN 0.247 nan 8.210 nan 0.000 0.441 251 A N 1.304 123.929 122.820 -0.325 0.000 1.908 251 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 251 A C 2.166 179.625 177.584 -0.209 0.000 1.181 251 A CA 1.515 53.344 52.037 -0.348 0.000 0.627 251 A CB -0.320 18.258 19.000 -0.703 0.000 0.818 251 A HN 0.195 nan 8.150 nan 0.000 0.445 252 K N -0.194 120.093 120.400 -0.188 0.000 2.097 252 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 252 K C 1.947 178.475 176.600 -0.120 0.000 1.049 252 K CA 1.371 57.581 56.287 -0.128 0.000 0.933 252 K CB -0.937 31.502 32.500 -0.102 0.000 0.717 252 K HN 0.371 nan 8.250 nan 0.000 0.442 253 V N 1.763 121.611 119.914 -0.109 0.000 2.343 253 V HA -0.224 3.895 4.120 -0.003 0.000 0.247 253 V C 2.381 178.397 176.094 -0.130 0.000 1.051 253 V CA 1.451 63.687 62.300 -0.106 0.000 1.036 253 V CB -0.419 31.390 31.823 -0.023 0.000 0.654 253 V HN 0.248 nan 8.190 nan 0.000 0.451 254 M N -0.695 118.840 119.600 -0.108 0.000 2.319 254 M HA -0.123 4.356 4.480 -0.003 0.000 0.265 254 M C 2.136 178.382 176.300 -0.089 0.000 1.068 254 M CA 1.374 56.618 55.300 -0.093 0.000 1.118 254 M CB -1.213 31.341 32.600 -0.077 0.000 1.395 254 M HN 0.424 nan 8.290 nan 0.000 0.435 255 Q N -0.096 119.647 119.800 -0.095 0.000 2.172 255 Q HA 0.001 4.340 4.340 -0.003 0.000 0.200 255 Q C 0.461 176.405 176.000 -0.094 0.000 0.964 255 Q CA 0.306 56.062 55.803 -0.079 0.000 0.855 255 Q CB -0.086 28.607 28.738 -0.075 0.000 0.918 255 Q HN 0.423 nan 8.270 nan 0.000 0.444 256 R N 1.910 122.328 120.500 -0.136 0.000 2.474 256 R HA -0.143 4.196 4.340 -0.003 0.000 0.290 256 R C 0.211 176.431 176.300 -0.134 0.000 0.918 256 R CA -0.024 55.974 56.100 -0.171 0.000 1.130 256 R CB 0.198 30.317 30.300 -0.303 0.000 0.881 256 R HN 0.227 nan 8.270 nan 0.000 0.416 257 D N 1.785 122.121 120.400 -0.105 0.000 2.104 257 D HA -0.186 4.453 4.640 -0.003 0.000 0.194 257 D C 1.336 177.590 176.300 -0.076 0.000 0.994 257 D CA 1.339 55.295 54.000 -0.073 0.000 0.830 257 D CB -0.092 40.675 40.800 -0.055 0.000 0.959 257 D HN 0.537 nan 8.370 nan 0.000 0.452 258 D N -0.316 120.023 120.400 -0.102 0.000 2.133 258 D HA -0.129 4.510 4.640 -0.003 0.000 0.195 258 D C 1.971 178.222 176.300 -0.082 0.000 0.997 258 D CA 0.687 54.636 54.000 -0.085 0.000 0.840 258 D CB 0.035 40.766 40.800 -0.115 0.000 0.947 258 D HN 0.063 nan 8.370 nan 0.000 0.452 259 V N 0.518 120.349 119.914 -0.138 0.000 2.283 259 V HA -0.139 3.979 4.120 -0.003 0.000 0.239 259 V C 2.613 178.665 176.094 -0.070 0.000 1.035 259 V CA 1.021 63.257 62.300 -0.107 0.000 1.018 259 V CB -0.597 31.131 31.823 -0.159 0.000 0.658 259 V HN 0.171 nan 8.190 nan 0.000 0.459 260 Q N 0.253 120.012 119.800 -0.068 0.000 2.156 260 Q HA -0.304 4.034 4.340 -0.003 0.000 0.211 260 Q C 2.329 178.320 176.000 -0.016 0.000 0.995 260 Q CA 1.860 57.642 55.803 -0.035 0.000 0.877 260 Q CB -0.414 28.306 28.738 -0.031 0.000 0.920 260 Q HN 0.475 nan 8.270 nan 0.000 0.416 261 K N 0.880 121.266 120.400 -0.022 0.000 2.062 261 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 261 K C 1.991 178.592 176.600 0.002 0.000 1.051 261 K CA 0.839 57.121 56.287 -0.007 0.000 0.941 261 K CB -0.045 32.447 32.500 -0.013 0.000 0.719 261 K HN 0.044 nan 8.250 nan 0.000 0.440 262 K N 0.446 120.842 120.400 -0.007 0.000 2.155 262 K HA -0.103 4.215 4.320 -0.003 0.000 0.203 262 K C 2.010 178.615 176.600 0.008 0.000 1.052 262 K CA 0.551 56.839 56.287 0.001 0.000 0.948 262 K CB 0.144 32.642 32.500 -0.004 0.000 0.728 262 K HN -0.025 nan 8.250 nan 0.000 0.448 263 L N 0.883 122.102 121.223 -0.008 0.000 2.095 263 L HA 0.026 4.364 4.340 -0.003 0.000 0.204 263 L C 2.427 179.373 176.870 0.127 0.000 1.080 263 L CA 1.687 56.531 54.840 0.008 0.000 0.759 263 L CB -1.048 40.977 42.059 -0.056 0.000 0.914 263 L HN 0.146 nan 8.230 nan 0.000 0.439 264 A N -0.942 121.927 122.820 0.082 0.000 1.917 264 A HA -0.268 4.051 4.320 -0.003 0.000 0.219 264 A C 2.150 179.781 177.584 0.079 0.000 1.182 264 A CA 2.043 54.129 52.037 0.083 0.000 0.633 264 A CB -0.702 18.328 19.000 0.049 0.000 0.819 264 A HN 0.437 nan 8.150 nan 0.000 0.448 265 D N -0.743 119.694 120.400 0.063 0.000 2.218 265 D HA -0.082 4.557 4.640 -0.003 0.000 0.204 265 D C 1.442 177.787 176.300 0.075 0.000 0.976 265 D CA 0.698 54.730 54.000 0.052 0.000 0.853 265 D CB 0.014 40.835 40.800 0.034 0.000 0.939 265 D HN 0.265 nan 8.370 nan 0.000 0.481 266 L N -0.456 120.849 121.223 0.135 0.000 2.567 266 L HA 0.130 4.469 4.340 -0.003 0.000 0.225 266 L C 1.177 178.137 176.870 0.151 0.000 1.119 266 L CA 0.937 55.890 54.840 0.188 0.000 0.871 266 L CB -0.041 42.194 42.059 0.295 0.000 1.036 266 L HN 0.172 nan 8.230 nan 0.000 0.459 267 G N -0.721 108.155 108.800 0.126 0.000 2.130 267 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.216 267 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.216 267 G C -0.217 174.660 174.900 -0.038 0.000 0.999 267 G CA -0.274 44.839 45.100 0.021 0.000 0.686 267 G HN 0.341 nan 8.290 nan 0.000 0.515 268 Y N 0.813 121.132 120.300 0.032 0.000 2.308 268 Y HA 0.566 5.115 4.550 -0.003 0.000 0.329 268 Y C 1.012 176.963 175.900 0.085 0.000 1.111 268 Y CA -0.024 58.109 58.100 0.055 0.000 1.179 268 Y CB 1.871 40.332 38.460 0.002 0.000 1.201 268 Y HN 0.183 nan 8.280 nan 0.000 0.483 269 S N 3.018 118.886 115.700 0.280 0.000 2.411 269 S HA 0.167 4.635 4.470 -0.003 0.000 0.304 269 S C -0.115 174.659 174.600 0.290 0.000 1.098 269 S CA -0.722 57.628 58.200 0.251 0.000 1.068 269 S CB -0.315 63.018 63.200 0.223 0.000 1.032 269 S HN 0.697 nan 8.310 nan 0.000 0.511 270 T N 5.085 119.747 114.554 0.180 0.000 2.902 270 T HA 0.498 4.846 4.350 -0.003 0.000 0.301 270 T C 0.337 175.110 174.700 0.122 0.000 1.012 270 T CA 0.415 62.585 62.100 0.115 0.000 1.151 270 T CB 0.533 69.435 68.868 0.056 0.000 0.946 270 T HN 0.897 nan 8.240 nan 0.000 0.542 271 A N 2.360 125.223 122.820 0.070 0.000 2.486 271 A HA 0.793 5.111 4.320 -0.003 0.000 0.289 271 A C -0.036 177.558 177.584 0.017 0.000 1.176 271 A CA -0.736 51.336 52.037 0.058 0.000 0.757 271 A CB 1.640 20.691 19.000 0.084 0.000 1.337 271 A HN 0.596 nan 8.150 nan 0.000 0.423 272 S N 1.266 117.000 115.700 0.056 0.000 2.569 272 S HA 0.193 4.661 4.470 -0.003 0.000 0.215 272 S C -1.324 173.365 174.600 0.148 0.000 1.096 272 S CA -0.534 57.762 58.200 0.159 0.000 1.183 272 S CB -0.058 63.267 63.200 0.208 0.000 1.324 272 S HN 0.641 nan 8.310 nan 0.000 0.421 273 D N 2.534 122.919 120.400 -0.025 0.000 2.382 273 D HA 0.249 4.888 4.640 -0.003 0.000 0.259 273 D C 0.939 177.146 176.300 -0.155 0.000 1.224 273 D CA 0.416 54.350 54.000 -0.110 0.000 0.894 273 D CB 1.206 41.905 40.800 -0.168 0.000 1.127 273 D HN 0.467 nan 8.370 nan 0.000 0.487 274 G N 3.028 111.608 108.800 -0.366 0.000 2.494 274 G HA2 0.196 4.154 3.960 -0.003 0.000 0.270 274 G HA3 0.196 4.154 3.960 -0.003 0.000 0.270 274 G C -1.557 173.220 174.900 -0.206 0.000 1.423 274 G CA -0.704 44.007 45.100 -0.649 0.000 1.055 274 G HN 0.198 nan 8.290 nan 0.000 0.536 275 P HA -0.107 nan 4.420 nan 0.000 0.208 275 P C 1.616 178.876 177.300 -0.066 0.000 1.189 275 P CA 1.594 64.656 63.100 -0.062 0.000 0.931 275 P CB 0.087 31.741 31.700 -0.076 0.000 0.783 276 E N -0.826 119.319 120.200 -0.092 0.000 2.097 276 E HA -0.158 4.190 4.350 -0.003 0.000 0.196 276 E C 1.941 178.501 176.600 -0.066 0.000 1.000 276 E CA 1.187 57.541 56.400 -0.077 0.000 0.804 276 E CB -0.527 29.128 29.700 -0.075 0.000 0.740 276 E HN -0.034 nan 8.360 nan 0.000 0.454 277 V N 0.467 120.343 119.914 -0.064 0.000 2.379 277 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 277 V C 1.911 178.009 176.094 0.007 0.000 1.044 277 V CA 1.274 63.549 62.300 -0.040 0.000 1.036 277 V CB -0.397 31.393 31.823 -0.056 0.000 0.664 277 V HN 0.284 nan 8.190 nan 0.000 0.453 278 F N 1.088 120.917 119.950 -0.203 0.000 2.234 278 F HA -0.113 4.412 4.527 -0.003 0.000 0.299 278 F C 2.338 177.975 175.800 -0.272 0.000 1.087 278 F CA 1.857 59.689 58.000 -0.280 0.000 1.340 278 F CB -0.546 38.294 39.000 -0.267 0.000 1.031 278 F HN 0.189 nan 8.300 nan 0.000 0.500 279 Q N 1.063 120.745 119.800 -0.197 0.000 1.993 279 Q HA -0.211 4.128 4.340 -0.003 0.000 0.202 279 Q C 2.405 178.299 176.000 -0.177 0.000 0.984 279 Q CA 2.349 58.004 55.803 -0.247 0.000 0.837 279 Q CB -0.551 28.101 28.738 -0.143 0.000 0.902 279 Q HN 0.392 nan 8.270 nan 0.000 0.423 280 K N -0.450 119.886 120.400 -0.107 0.000 2.089 280 K HA -0.249 4.069 4.320 -0.003 0.000 0.210 280 K C 2.046 178.598 176.600 -0.080 0.000 1.048 280 K CA 1.660 57.904 56.287 -0.073 0.000 0.926 280 K CB -0.258 32.212 32.500 -0.050 0.000 0.714 280 K HN 0.333 nan 8.250 nan 0.000 0.448 281 M N 0.245 119.785 119.600 -0.100 0.000 3.231 281 M HA -0.271 4.207 4.480 -0.003 0.000 0.286 281 M C 1.989 178.205 176.300 -0.139 0.000 1.056 281 M CA 2.179 57.408 55.300 -0.118 0.000 1.066 281 M CB -0.383 32.122 32.600 -0.157 0.000 1.191 281 M HN 0.051 nan 8.290 nan 0.000 0.569 282 V N 0.688 120.408 119.914 -0.322 0.000 2.285 282 V HA -0.423 3.695 4.120 -0.003 0.000 0.260 282 V C 2.087 178.219 176.094 0.063 0.000 1.089 282 V CA 2.635 64.853 62.300 -0.136 0.000 1.082 282 V CB -1.236 30.383 31.823 -0.340 0.000 0.681 282 V HN 0.585 nan 8.190 nan 0.000 0.452 283 E N 0.097 120.292 120.200 -0.009 0.000 2.007 283 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 283 E C 2.362 178.970 176.600 0.012 0.000 0.999 283 E CA 1.990 58.406 56.400 0.026 0.000 0.811 283 E CB -0.507 29.193 29.700 0.001 0.000 0.762 283 E HN 0.868 nan 8.360 nan 0.000 0.450 284 T N 0.034 114.576 114.554 -0.020 0.000 2.737 284 T HA -0.211 4.138 4.350 -0.003 0.000 0.269 284 T C 1.427 176.069 174.700 -0.097 0.000 1.040 284 T CA 1.765 63.838 62.100 -0.045 0.000 1.142 284 T CB -0.318 68.522 68.868 -0.046 0.000 0.861 284 T HN -0.058 nan 8.240 nan 0.000 0.456 285 D N 0.971 121.319 120.400 -0.087 0.000 2.183 285 D HA 0.142 4.780 4.640 -0.003 0.000 0.203 285 D C 2.015 178.175 176.300 -0.233 0.000 0.969 285 D CA 0.417 54.245 54.000 -0.288 0.000 0.842 285 D CB -0.345 40.462 40.800 0.011 0.000 0.957 285 D HN 0.466 nan 8.370 nan 0.000 0.484 286 I N 1.045 121.655 120.570 0.068 0.000 2.163 286 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 286 I C 1.818 177.971 176.117 0.060 0.000 1.085 286 I CA 1.109 62.493 61.300 0.140 0.000 1.347 286 I CB -0.167 37.916 38.000 0.139 0.000 1.044 286 I HN -0.074 nan 8.210 nan 0.000 0.408 287 D N 0.897 121.298 120.400 0.002 0.000 2.087 287 D HA -0.216 4.422 4.640 -0.003 0.000 0.192 287 D C 2.203 178.482 176.300 -0.035 0.000 0.993 287 D CA 1.663 55.657 54.000 -0.011 0.000 0.828 287 D CB -0.471 40.316 40.800 -0.022 0.000 0.968 287 D HN 0.451 nan 8.370 nan 0.000 0.448 288 R N 0.184 120.606 120.500 -0.129 0.000 2.081 288 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 288 R C 2.177 178.453 176.300 -0.040 0.000 1.131 288 R CA 1.212 57.226 56.100 -0.144 0.000 0.960 288 R CB -0.870 29.282 30.300 -0.246 0.000 0.856 288 R HN 0.108 nan 8.270 nan 0.000 0.436 289 F N 1.912 121.873 119.950 0.018 0.000 2.186 289 F HA 0.040 4.565 4.527 -0.002 0.000 0.299 289 F C 2.610 178.405 175.800 -0.008 0.000 1.090 289 F CA 0.724 58.723 58.000 -0.001 0.000 1.307 289 F CB -0.672 38.334 39.000 0.011 0.000 1.019 289 F HN 0.000 nan 8.300 nan 0.000 0.489 290 S N 0.083 115.893 115.700 0.184 0.000 2.368 290 S HA -0.158 4.310 4.470 -0.003 0.000 0.225 290 S C 2.419 177.057 174.600 0.064 0.000 1.030 290 S CA 1.059 59.319 58.200 0.100 0.000 0.999 290 S CB -0.686 62.558 63.200 0.073 0.000 0.844 290 S HN 0.344 nan 8.310 nan 0.000 0.459 291 A N 1.188 124.040 122.820 0.053 0.000 1.940 291 A HA -0.103 4.216 4.320 -0.003 0.000 0.219 291 A C 2.125 179.730 177.584 0.034 0.000 1.176 291 A CA 1.601 53.657 52.037 0.032 0.000 0.631 291 A CB -0.618 18.391 19.000 0.016 0.000 0.814 291 A HN 0.459 nan 8.150 nan 0.000 0.446 292 L N -1.204 120.051 121.223 0.055 0.000 2.131 292 L HA 0.011 4.349 4.340 -0.003 0.000 0.206 292 L C 2.397 179.275 176.870 0.013 0.000 1.087 292 L CA 2.706 57.569 54.840 0.038 0.000 0.767 292 L CB -0.879 41.216 42.059 0.059 0.000 0.917 292 L HN 0.315 nan 8.230 nan 0.000 0.441 293 T N -1.451 113.115 114.554 0.019 0.000 3.023 293 T HA -0.159 4.189 4.350 -0.003 0.000 0.266 293 T C 1.940 176.639 174.700 -0.002 0.000 1.093 293 T CA 1.479 63.572 62.100 -0.012 0.000 1.129 293 T CB -0.129 68.731 68.868 -0.013 0.000 0.899 293 T HN 0.421 nan 8.240 nan 0.000 0.491 294 K N 0.256 120.663 120.400 0.012 0.000 2.076 294 K HA 0.006 4.324 4.320 -0.003 0.000 0.204 294 K C 2.427 179.033 176.600 0.010 0.000 1.051 294 K CA 1.035 57.328 56.287 0.011 0.000 0.949 294 K CB -0.162 32.347 32.500 0.015 0.000 0.726 294 K HN 0.349 nan 8.250 nan 0.000 0.443 295 Q N 0.560 120.367 119.800 0.012 0.000 2.135 295 Q HA -0.168 4.171 4.340 -0.003 0.000 0.204 295 Q C 1.587 177.595 176.000 0.014 0.000 0.981 295 Q CA 2.027 57.838 55.803 0.013 0.000 0.856 295 Q CB -0.061 28.685 28.738 0.014 0.000 0.902 295 Q HN 0.575 nan 8.270 nan 0.000 0.425 296 I N -5.049 115.526 120.570 0.008 0.000 4.082 296 I HA 0.473 4.641 4.170 -0.003 0.000 0.337 296 I C 0.729 176.854 176.117 0.014 0.000 1.352 296 I CA 0.360 61.668 61.300 0.013 0.000 1.097 296 I CB 0.884 38.885 38.000 0.002 0.000 1.048 296 I HN 0.072 nan 8.210 nan 0.000 0.393 297 G N 2.359 111.163 108.800 0.007 0.000 2.298 297 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.287 297 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.287 297 G C -0.512 174.389 174.900 0.002 0.000 1.075 297 G CA 0.336 45.439 45.100 0.006 0.000 0.960 297 G HN 0.448 nan 8.290 nan 0.000 0.502 298 L N 0.426 121.642 121.223 -0.012 0.000 2.265 298 L HA 0.787 5.126 4.340 -0.003 0.000 0.289 298 L C -0.250 176.594 176.870 -0.044 0.000 1.033 298 L CA -0.936 53.894 54.840 -0.017 0.000 0.814 298 L CB 0.881 42.918 42.059 -0.038 0.000 1.203 298 L HN 0.098 nan 8.230 nan 0.000 0.423 299 K N 3.690 124.056 120.400 -0.058 0.000 2.375 299 K HA 0.505 4.823 4.320 -0.003 0.000 0.249 299 K C 0.103 176.605 176.600 -0.163 0.000 0.942 299 K CA -0.621 55.597 56.287 -0.116 0.000 0.806 299 K CB 2.308 34.755 32.500 -0.088 0.000 1.227 299 K HN 0.387 nan 8.250 nan 0.000 0.430 300 V N 0.127 119.848 119.914 -0.322 0.000 2.743 300 V HA -0.071 4.048 4.120 -0.003 0.000 0.237 300 V C 0.570 176.473 176.094 -0.318 0.000 1.113 300 V CA 0.849 62.930 62.300 -0.365 0.000 1.141 300 V CB -0.055 31.415 31.823 -0.588 0.000 0.873 300 V HN 0.814 nan 8.190 nan 0.000 0.486 301 D N 0.000 120.161 120.400 -0.398 0.000 6.856 301 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 301 D CA 0.000 53.904 54.000 -0.159 0.000 0.868 301 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683