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 2amx_1_B DATA FIRST_RESID 13 DATA SEQUENCE GLVPRGSEIK FLKKEDVQNI DLNGMSKKER YEIWRRIPKV ELHCHLDLTF DATA SEQUENCE SAEFFLKWAR KYNLQPNMSD DEILDHYLFT KEGKSLAEFI RKAISVSDLY DATA SEQUENCE RDYDFIEDLA KWAVIEKYKE GVVLMEFRYS PTFVSSSYGL DVELIHKAFI DATA SEQUENCE KGIKNATELL NNKIHVALIC ISDXXXXXXX XKHSGDFAIK HKHDFVGFDH DATA SEQUENCE GGREIDLKDH KDVYHSVRDH GLHLTVHAGE DATLPNLNTL YTAINILNVE DATA SEQUENCE RIGHGIRVSE SDELIELVKK KDILLEVCPI SNLLLNNVKS MDTHPIRKLY DATA SEQUENCE DAGVKVSVNS DDPGMFLSNI NDNYEKLYIH LNFTLEEFMI MNNWAFEKSF DATA SEQUENCE VSDDVKSELK ALYF 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 13 G C 0.000 174.875 174.900 -0.042 0.000 0.946 13 G CA 0.000 45.069 45.100 -0.053 0.000 0.502 14 L N -0.001 121.190 121.223 -0.054 0.000 2.556 14 L HA 0.393 4.722 4.340 -0.018 0.000 0.226 14 L C 0.954 177.818 176.870 -0.009 0.000 1.089 14 L CA 0.441 55.262 54.840 -0.031 0.000 0.864 14 L CB 0.739 42.775 42.059 -0.038 0.000 1.067 14 L HN 0.324 nan 8.230 nan 0.000 0.477 15 V N 2.623 122.531 119.914 -0.010 0.000 2.407 15 V HA 0.323 4.432 4.120 -0.018 0.000 0.278 15 V C -1.840 174.274 176.094 0.034 0.000 1.037 15 V CA -1.538 60.782 62.300 0.032 0.000 0.900 15 V CB 0.648 32.517 31.823 0.077 0.000 0.983 15 V HN 0.188 nan 8.190 nan 0.000 0.459 16 P HA 0.152 nan 4.420 nan 0.000 0.266 16 P C 0.812 178.133 177.300 0.034 0.000 1.195 16 P CA -0.222 62.895 63.100 0.028 0.000 0.768 16 P CB 0.936 32.650 31.700 0.023 0.000 0.838 17 R N 2.330 122.847 120.500 0.028 0.000 2.133 17 R HA -0.196 4.134 4.340 -0.018 0.000 0.245 17 R C 2.166 178.482 176.300 0.026 0.000 1.137 17 R CA 2.416 58.534 56.100 0.030 0.000 0.947 17 R CB -1.114 29.199 30.300 0.021 0.000 0.865 17 R HN 0.744 nan 8.270 nan 0.000 0.437 18 G N -1.949 106.861 108.800 0.016 0.000 2.744 18 G HA2 -0.091 3.859 3.960 -0.018 0.000 0.211 18 G HA3 -0.091 3.859 3.960 -0.018 0.000 0.211 18 G C 0.949 175.849 174.900 -0.000 0.000 1.143 18 G CA 0.458 45.561 45.100 0.005 0.000 0.788 18 G HN 0.296 nan 8.290 nan 0.000 0.534 19 S N 0.267 115.975 115.700 0.013 0.000 2.535 19 S HA 0.161 4.620 4.470 -0.018 0.000 0.214 19 S C 0.618 175.227 174.600 0.015 0.000 0.980 19 S CA -0.301 57.907 58.200 0.012 0.000 0.907 19 S CB 0.328 63.547 63.200 0.031 0.000 0.790 19 S HN 0.308 nan 8.310 nan 0.000 0.510 20 E N 1.524 121.743 120.200 0.031 0.000 2.415 20 E HA 0.113 4.452 4.350 -0.018 0.000 0.262 20 E C 0.124 176.667 176.600 -0.096 0.000 1.038 20 E CA 0.009 56.432 56.400 0.038 0.000 0.921 20 E CB 0.499 30.255 29.700 0.094 0.000 0.950 20 E HN 0.350 nan 8.360 nan 0.000 0.438 21 I N 2.319 122.741 120.570 -0.246 0.000 2.683 21 I HA -0.113 4.046 4.170 -0.018 0.000 0.286 21 I C 0.922 176.693 176.117 -0.577 0.000 1.175 21 I CA 0.622 61.589 61.300 -0.555 0.000 1.429 21 I CB 0.124 37.505 38.000 -1.033 0.000 1.371 21 I HN 0.064 nan 8.210 nan 0.000 0.569 22 K N 7.206 127.358 120.400 -0.414 0.000 2.150 22 K HA 0.299 4.608 4.320 -0.018 0.000 0.261 22 K C -0.686 175.760 176.600 -0.257 0.000 1.127 22 K CA -0.251 55.893 56.287 -0.238 0.000 0.989 22 K CB 0.126 32.545 32.500 -0.134 0.000 1.475 22 K HN 0.282 nan 8.250 nan 0.000 0.391 23 F N 2.035 121.963 119.950 -0.036 0.000 2.506 23 F HA 0.041 4.560 4.527 -0.015 0.000 0.351 23 F C 1.041 176.804 175.800 -0.062 0.000 1.136 23 F CA -0.559 57.392 58.000 -0.082 0.000 1.298 23 F CB 0.385 39.312 39.000 -0.123 0.000 1.145 23 F HN 0.173 nan 8.300 nan 0.000 0.593 24 L N 3.978 125.269 121.223 0.114 0.000 2.456 24 L HA 0.085 4.414 4.340 -0.018 0.000 0.272 24 L C 0.248 177.146 176.870 0.048 0.000 1.189 24 L CA -0.289 54.581 54.840 0.050 0.000 0.846 24 L CB 0.180 42.258 42.059 0.033 0.000 1.111 24 L HN 0.469 nan 8.230 nan 0.000 0.475 25 K N 3.273 123.689 120.400 0.027 0.000 2.234 25 K HA 0.093 4.402 4.320 -0.018 0.000 0.282 25 K C 0.664 177.264 176.600 0.001 0.000 1.039 25 K CA -0.447 55.844 56.287 0.007 0.000 0.928 25 K CB 1.638 34.140 32.500 0.004 0.000 1.039 25 K HN 0.478 nan 8.250 nan 0.000 0.470 26 K N 1.972 122.361 120.400 -0.018 0.000 2.077 26 K HA -0.200 4.109 4.320 -0.018 0.000 0.213 26 K C 0.164 176.774 176.600 0.017 0.000 1.051 26 K CA 1.649 57.934 56.287 -0.003 0.000 0.929 26 K CB 0.340 32.833 32.500 -0.011 0.000 0.715 26 K HN 0.471 nan 8.250 nan 0.000 0.451 27 E N 0.545 120.752 120.200 0.012 0.000 2.651 27 E HA 0.052 4.391 4.350 -0.018 0.000 0.213 27 E C -0.866 175.743 176.600 0.015 0.000 1.028 27 E CA 0.097 56.507 56.400 0.017 0.000 1.183 27 E CB 0.793 30.502 29.700 0.016 0.000 1.188 27 E HN 0.203 nan 8.360 nan 0.000 0.444 28 D N 0.313 120.722 120.400 0.015 0.000 2.940 28 D HA 0.024 4.653 4.640 -0.018 0.000 0.366 28 D C 0.501 176.810 176.300 0.015 0.000 1.446 28 D CA -0.029 53.979 54.000 0.012 0.000 0.780 28 D CB 0.457 41.261 40.800 0.006 0.000 1.206 28 D HN -0.001 nan 8.370 nan 0.000 0.454 29 V N -1.711 118.218 119.914 0.025 0.000 3.380 29 V HA 0.273 4.382 4.120 -0.018 0.000 0.307 29 V C 1.245 177.359 176.094 0.034 0.000 1.434 29 V CA -0.132 62.187 62.300 0.033 0.000 1.075 29 V CB 0.718 32.576 31.823 0.058 0.000 0.954 29 V HN -0.094 nan 8.190 nan 0.000 0.444 30 Q N 1.293 121.109 119.800 0.026 0.000 2.297 30 Q HA 0.064 4.393 4.340 -0.018 0.000 0.204 30 Q C 1.725 177.735 176.000 0.018 0.000 0.962 30 Q CA 1.345 57.163 55.803 0.025 0.000 0.879 30 Q CB -0.763 27.988 28.738 0.020 0.000 0.947 30 Q HN 0.711 nan 8.270 nan 0.000 0.462 31 N N -0.437 118.269 118.700 0.011 0.000 2.459 31 N HA -0.026 4.703 4.740 -0.018 0.000 0.181 31 N C -0.284 175.225 175.510 -0.003 0.000 1.046 31 N CA 0.375 53.426 53.050 0.002 0.000 0.904 31 N CB 0.227 38.712 38.487 -0.003 0.000 0.964 31 N HN 0.164 nan 8.380 nan 0.000 0.444 32 I N 0.958 121.528 120.570 0.000 0.000 2.396 32 I HA 0.071 4.230 4.170 -0.018 0.000 0.289 32 I C -0.024 176.090 176.117 -0.004 0.000 1.056 32 I CA -0.477 60.814 61.300 -0.015 0.000 1.365 32 I CB 0.462 38.448 38.000 -0.023 0.000 1.407 32 I HN -0.032 nan 8.210 nan 0.000 0.509 33 D N 6.510 126.899 120.400 -0.019 0.000 2.485 33 D HA 0.310 4.939 4.640 -0.018 0.000 0.229 33 D C 1.056 177.343 176.300 -0.023 0.000 1.101 33 D CA -0.319 53.680 54.000 -0.001 0.000 0.906 33 D CB 0.649 41.451 40.800 0.004 0.000 1.019 33 D HN 0.410 nan 8.370 nan 0.000 0.516 34 L N 2.539 123.755 121.223 -0.012 0.000 2.131 34 L HA -0.123 4.206 4.340 -0.018 0.000 0.210 34 L C 1.559 178.432 176.870 0.006 0.000 1.092 34 L CA 0.680 55.459 54.840 -0.102 0.000 0.759 34 L CB -0.273 41.710 42.059 -0.127 0.000 0.903 34 L HN 0.356 nan 8.230 nan 0.000 0.435 35 N N 0.363 119.142 118.700 0.131 0.000 2.309 35 N HA -0.098 4.631 4.740 -0.018 0.000 0.182 35 N C 1.644 177.200 175.510 0.077 0.000 1.018 35 N CA 1.272 54.422 53.050 0.167 0.000 0.876 35 N CB -0.383 38.194 38.487 0.149 0.000 0.972 35 N HN 0.282 nan 8.380 nan 0.000 0.434 36 G N -0.775 108.043 108.800 0.030 0.000 3.181 36 G HA2 0.175 4.124 3.960 -0.018 0.000 0.219 36 G HA3 0.175 4.124 3.960 -0.018 0.000 0.219 36 G C 0.165 175.055 174.900 -0.017 0.000 1.182 36 G CA -0.206 44.899 45.100 0.008 0.000 0.791 36 G HN 0.122 nan 8.290 nan 0.000 0.537 37 M N 1.347 120.926 119.600 -0.035 0.000 2.423 37 M HA 0.318 4.787 4.480 -0.018 0.000 0.335 37 M C 0.761 177.032 176.300 -0.048 0.000 1.177 37 M CA -0.574 54.682 55.300 -0.073 0.000 1.038 37 M CB 2.006 34.511 32.600 -0.158 0.000 1.641 37 M HN 0.146 nan 8.290 nan 0.000 0.455 38 S N 1.282 116.953 115.700 -0.049 0.000 2.596 38 S HA 0.117 4.576 4.470 -0.018 0.000 0.260 38 S C 0.918 175.494 174.600 -0.040 0.000 1.336 38 S CA -0.413 57.770 58.200 -0.029 0.000 0.993 38 S CB 0.954 64.139 63.200 -0.025 0.000 0.923 38 S HN 0.862 nan 8.310 nan 0.000 0.567 39 K N 0.688 121.089 120.400 0.001 0.000 2.032 39 K HA -0.161 4.148 4.320 -0.018 0.000 0.209 39 K C 1.690 178.295 176.600 0.008 0.000 1.048 39 K CA 1.392 57.696 56.287 0.029 0.000 0.927 39 K CB -0.194 32.345 32.500 0.065 0.000 0.712 39 K HN 0.411 nan 8.250 nan 0.000 0.441 40 K N 1.146 121.539 120.400 -0.011 0.000 2.097 40 K HA -0.131 4.179 4.320 -0.018 0.000 0.206 40 K C 1.940 178.517 176.600 -0.039 0.000 1.049 40 K CA 1.527 57.802 56.287 -0.020 0.000 0.933 40 K CB -0.215 32.263 32.500 -0.036 0.000 0.717 40 K HN 0.365 nan 8.250 nan 0.000 0.442 41 E N -0.070 120.080 120.200 -0.084 0.000 2.106 41 E HA -0.107 4.233 4.350 -0.018 0.000 0.192 41 E C 2.182 178.632 176.600 -0.250 0.000 0.984 41 E CA 0.629 56.949 56.400 -0.134 0.000 0.806 41 E CB -0.010 29.616 29.700 -0.124 0.000 0.750 41 E HN 0.171 nan 8.360 nan 0.000 0.458 42 R N -0.173 120.131 120.500 -0.326 0.000 2.092 42 R HA -0.168 4.161 4.340 -0.018 0.000 0.231 42 R C 2.108 177.869 176.300 -0.898 0.000 1.119 42 R CA 1.071 56.753 56.100 -0.698 0.000 0.970 42 R CB -0.190 29.723 30.300 -0.645 0.000 0.864 42 R HN 0.233 nan 8.270 nan 0.000 0.440 43 Y N 1.490 121.492 120.300 -0.497 0.000 2.207 43 Y HA -0.212 4.324 4.550 -0.022 0.000 0.287 43 Y C 1.968 177.713 175.900 -0.258 0.000 1.156 43 Y CA 1.629 59.566 58.100 -0.272 0.000 1.182 43 Y CB 0.205 38.626 38.460 -0.064 0.000 0.979 43 Y HN 0.074 nan 8.280 nan 0.000 0.521 44 E N -0.234 119.889 120.200 -0.129 0.000 2.208 44 E HA -0.141 4.198 4.350 -0.018 0.000 0.193 44 E C 2.180 178.627 176.600 -0.256 0.000 0.988 44 E CA 0.711 57.024 56.400 -0.145 0.000 0.828 44 E CB -0.126 29.509 29.700 -0.109 0.000 0.763 44 E HN 0.489 nan 8.360 nan 0.000 0.478 45 I N -0.584 119.742 120.570 -0.408 0.000 2.233 45 I HA -0.192 3.967 4.170 -0.018 0.000 0.243 45 I C 2.202 178.160 176.117 -0.266 0.000 1.093 45 I CA 0.858 61.919 61.300 -0.398 0.000 1.380 45 I CB -1.336 36.318 38.000 -0.578 0.000 1.067 45 I HN 0.221 nan 8.210 nan 0.000 0.413 46 W N 1.033 122.120 121.300 -0.355 0.000 2.363 46 W HA -0.159 4.499 4.660 -0.002 0.000 0.296 46 W C 2.740 178.924 176.519 -0.559 0.000 1.212 46 W CA 0.168 57.182 57.345 -0.552 0.000 1.260 46 W CB -0.519 28.537 29.460 -0.674 0.000 1.131 46 W HN 0.068 nan 8.180 nan 0.000 0.530 47 R N 1.282 121.623 120.500 -0.266 0.000 2.159 47 R HA -0.135 4.194 4.340 -0.018 0.000 0.237 47 R C 1.833 178.026 176.300 -0.178 0.000 1.131 47 R CA 1.282 57.238 56.100 -0.239 0.000 0.982 47 R CB -0.187 30.000 30.300 -0.188 0.000 0.868 47 R HN 0.178 nan 8.270 nan 0.000 0.453 48 R N -0.100 120.302 120.500 -0.164 0.000 2.317 48 R HA 0.199 4.528 4.340 -0.018 0.000 0.208 48 R C 0.176 176.526 176.300 0.084 0.000 0.914 48 R CA -0.122 55.904 56.100 -0.124 0.000 1.060 48 R CB 0.287 30.487 30.300 -0.167 0.000 1.015 48 R HN 0.173 nan 8.270 nan 0.000 0.498 49 I N 4.365 124.934 120.570 -0.002 0.000 2.587 49 I HA 0.040 4.199 4.170 -0.018 0.000 0.284 49 I C -1.848 174.227 176.117 -0.071 0.000 1.134 49 I CA -1.723 59.553 61.300 -0.039 0.000 1.410 49 I CB 0.557 38.459 38.000 -0.165 0.000 1.392 49 I HN -0.260 nan 8.210 nan 0.000 0.545 50 P HA 0.096 nan 4.420 nan 0.000 0.256 50 P C -0.790 176.230 177.300 -0.466 0.000 1.688 50 P CA -0.166 62.335 63.100 -0.998 0.000 1.162 50 P CB -0.087 30.599 31.700 -1.690 0.000 1.870 51 K N 1.543 121.775 120.400 -0.280 0.000 2.249 51 K HA 0.339 4.648 4.320 -0.018 0.000 0.280 51 K C -0.031 176.552 176.600 -0.028 0.000 1.033 51 K CA -0.726 55.499 56.287 -0.102 0.000 0.946 51 K CB 1.104 33.527 32.500 -0.128 0.000 1.005 51 K HN 0.128 nan 8.250 nan 0.000 0.469 52 V N 3.393 123.333 119.914 0.044 0.000 2.294 52 V HA 0.116 4.225 4.120 -0.018 0.000 0.272 52 V C -0.109 175.974 176.094 -0.018 0.000 1.027 52 V CA -0.518 61.794 62.300 0.020 0.000 0.823 52 V CB 0.707 32.541 31.823 0.017 0.000 1.030 52 V HN 0.728 nan 8.190 nan 0.000 0.457 53 E N 3.946 124.111 120.200 -0.057 0.000 2.156 53 E HA 0.424 4.763 4.350 -0.018 0.000 0.279 53 E C 0.179 176.711 176.600 -0.114 0.000 0.965 53 E CA -0.470 55.887 56.400 -0.072 0.000 0.789 53 E CB 1.399 31.051 29.700 -0.080 0.000 1.098 53 E HN 0.643 nan 8.360 nan 0.000 0.397 54 L N 3.152 124.316 121.223 -0.098 0.000 2.515 54 L HA 0.189 4.518 4.340 -0.018 0.000 0.223 54 L C 0.468 177.271 176.870 -0.112 0.000 1.079 54 L CA 0.107 54.856 54.840 -0.151 0.000 0.857 54 L CB 0.291 42.239 42.059 -0.185 0.000 1.050 54 L HN 0.585 nan 8.230 nan 0.000 0.476 55 H N -0.387 118.597 119.070 -0.142 0.000 2.917 55 H HA 0.385 4.930 4.556 -0.018 0.000 0.279 55 H C -1.540 173.769 175.328 -0.031 0.000 1.211 55 H CA -0.444 55.526 56.048 -0.131 0.000 1.534 55 H CB 1.319 30.965 29.762 -0.195 0.000 1.581 55 H HN 0.047 nan 8.280 nan 0.000 0.510 56 C N 5.681 125.039 119.300 0.098 0.000 2.752 56 C HA 0.267 4.716 4.460 -0.018 0.000 0.360 56 C C -0.999 174.152 174.990 0.269 0.000 1.081 56 C CA -0.545 58.635 59.018 0.269 0.000 1.272 56 C CB 0.722 28.611 27.740 0.249 0.000 1.754 56 C HN 0.907 nan 8.230 nan 0.000 0.483 57 H N 5.653 124.871 119.070 0.248 0.000 2.820 57 H HA 0.105 4.650 4.556 -0.018 0.000 0.278 57 H C 0.967 176.399 175.328 0.172 0.000 1.142 57 H CA -0.035 56.125 56.048 0.186 0.000 1.346 57 H CB 1.406 31.253 29.762 0.142 0.000 1.438 57 H HN 0.723 nan 8.280 nan 0.000 0.473 58 L N 4.023 125.356 121.223 0.184 0.000 2.081 58 L HA -0.216 4.113 4.340 -0.018 0.000 0.212 58 L C 1.600 178.514 176.870 0.074 0.000 1.080 58 L CA 1.919 56.661 54.840 -0.162 0.000 0.754 58 L CB -0.300 41.428 42.059 -0.552 0.000 0.893 58 L HN 0.592 nan 8.230 nan 0.000 0.433 59 D N -1.051 119.496 120.400 0.246 0.000 2.371 59 D HA -0.140 4.489 4.640 -0.018 0.000 0.221 59 D C 1.270 177.962 176.300 0.652 0.000 0.986 59 D CA 0.839 55.173 54.000 0.558 0.000 0.899 59 D CB -0.369 40.809 40.800 0.630 0.000 0.902 59 D HN 0.459 nan 8.370 nan 0.000 0.530 60 L N 0.001 121.468 121.223 0.406 0.000 3.288 60 L HA 0.262 4.591 4.340 -0.018 0.000 0.293 60 L C -0.394 176.445 176.870 -0.050 0.000 1.294 60 L CA -0.168 54.838 54.840 0.277 0.000 1.006 60 L CB 0.789 42.916 42.059 0.114 0.000 1.407 60 L HN -0.216 nan 8.230 nan 0.000 0.592 61 T N 1.553 116.140 114.554 0.056 0.000 2.821 61 T HA 0.628 4.967 4.350 -0.018 0.000 0.307 61 T C -0.688 174.015 174.700 0.006 0.000 1.034 61 T CA -0.200 61.873 62.100 -0.045 0.000 0.953 61 T CB 0.459 69.373 68.868 0.076 0.000 0.968 61 T HN 0.165 nan 8.240 nan 0.000 0.462 62 F N -0.334 119.672 119.950 0.093 0.000 2.713 62 F HA 0.752 5.268 4.527 -0.018 0.000 0.311 62 F C -0.064 175.843 175.800 0.179 0.000 1.141 62 F CA -1.542 56.502 58.000 0.074 0.000 0.939 62 F CB 0.547 39.633 39.000 0.143 0.000 1.325 62 F HN 0.383 nan 8.300 nan 0.000 0.453 63 S N 0.656 116.638 115.700 0.469 0.000 2.693 63 S HA 0.709 5.169 4.470 -0.018 0.000 0.276 63 S C 0.936 175.840 174.600 0.507 0.000 1.192 63 S CA -0.243 58.185 58.200 0.380 0.000 0.994 63 S CB 1.374 64.743 63.200 0.282 0.000 1.012 63 S HN 1.363 nan 8.310 nan 0.000 0.550 64 A N 0.861 123.891 122.820 0.349 0.000 1.883 64 A HA -0.081 4.228 4.320 -0.018 0.000 0.217 64 A C 2.117 179.874 177.584 0.288 0.000 1.186 64 A CA 1.451 53.685 52.037 0.329 0.000 0.624 64 A CB -1.001 18.128 19.000 0.216 0.000 0.822 64 A HN 0.831 nan 8.150 nan 0.000 0.444 65 E N -0.986 119.329 120.200 0.192 0.000 2.153 65 E HA -0.144 4.195 4.350 -0.018 0.000 0.194 65 E C 1.673 178.310 176.600 0.061 0.000 0.988 65 E CA 0.884 57.333 56.400 0.083 0.000 0.811 65 E CB -0.492 29.208 29.700 0.000 0.000 0.746 65 E HN 0.706 nan 8.360 nan 0.000 0.466 66 F N 0.392 120.366 119.950 0.039 0.000 2.075 66 F HA -0.231 4.284 4.527 -0.019 0.000 0.297 66 F C 2.190 178.064 175.800 0.125 0.000 1.113 66 F CA 1.296 59.325 58.000 0.048 0.000 1.218 66 F CB -0.420 38.660 39.000 0.135 0.000 0.984 66 F HN -0.011 nan 8.300 nan 0.000 0.472 67 F N 0.828 120.875 119.950 0.162 0.000 2.095 67 F HA -0.237 4.279 4.527 -0.018 0.000 0.298 67 F C 2.032 177.764 175.800 -0.113 0.000 1.104 67 F CA 1.908 59.864 58.000 -0.074 0.000 1.232 67 F CB -0.645 38.325 39.000 -0.051 0.000 0.987 67 F HN -0.036 nan 8.300 nan 0.000 0.475 68 L N 0.060 121.315 121.223 0.054 0.000 2.046 68 L HA -0.271 4.058 4.340 -0.018 0.000 0.208 68 L C 2.562 179.292 176.870 -0.233 0.000 1.077 68 L CA 1.829 56.638 54.840 -0.052 0.000 0.747 68 L CB -0.795 41.283 42.059 0.032 0.000 0.896 68 L HN 0.102 nan 8.230 nan 0.000 0.432 69 K N -0.360 119.857 120.400 -0.305 0.000 2.020 69 K HA -0.249 4.060 4.320 -0.018 0.000 0.212 69 K C 2.014 178.222 176.600 -0.653 0.000 1.050 69 K CA 2.200 58.196 56.287 -0.485 0.000 0.929 69 K CB -0.295 31.857 32.500 -0.579 0.000 0.714 69 K HN 0.225 nan 8.250 nan 0.000 0.443 70 W N 0.196 121.089 121.300 -0.678 0.000 2.453 70 W HA 0.055 4.704 4.660 -0.019 0.000 0.289 70 W C 2.377 178.483 176.519 -0.688 0.000 1.215 70 W CA 0.851 57.743 57.345 -0.755 0.000 1.297 70 W CB -0.299 28.727 29.460 -0.723 0.000 1.113 70 W HN 0.227 nan 8.180 nan 0.000 0.551 71 A N 0.808 123.333 122.820 -0.492 0.000 1.892 71 A HA -0.244 4.065 4.320 -0.018 0.000 0.218 71 A C 2.112 179.564 177.584 -0.219 0.000 1.188 71 A CA 1.869 53.666 52.037 -0.399 0.000 0.631 71 A CB -0.596 18.164 19.000 -0.400 0.000 0.822 71 A HN 0.121 nan 8.150 nan 0.000 0.447 72 R N -0.371 119.986 120.500 -0.238 0.000 2.073 72 R HA -0.064 4.265 4.340 -0.018 0.000 0.229 72 R C 2.168 178.326 176.300 -0.236 0.000 1.120 72 R CA 1.528 57.511 56.100 -0.195 0.000 0.967 72 R CB -0.848 29.337 30.300 -0.191 0.000 0.862 72 R HN 0.733 nan 8.270 nan 0.000 0.436 73 K N 0.003 120.171 120.400 -0.387 0.000 2.074 73 K HA -0.174 4.136 4.320 -0.018 0.000 0.209 73 K C 1.094 177.544 176.600 -0.250 0.000 1.048 73 K CA 1.473 57.491 56.287 -0.448 0.000 0.926 73 K CB -0.056 31.939 32.500 -0.842 0.000 0.713 73 K HN 0.099 nan 8.250 nan 0.000 0.444 74 Y N 0.713 120.911 120.300 -0.171 0.000 2.466 74 Y HA 0.135 4.674 4.550 -0.018 0.000 0.272 74 Y C 0.272 176.096 175.900 -0.127 0.000 1.169 74 Y CA -0.239 57.776 58.100 -0.142 0.000 1.285 74 Y CB -0.519 37.834 38.460 -0.178 0.000 1.078 74 Y HN 0.222 nan 8.280 nan 0.000 0.523 75 N N 0.725 119.434 118.700 0.014 0.000 2.725 75 N HA -0.235 4.494 4.740 -0.018 0.000 0.251 75 N C 0.583 176.097 175.510 0.007 0.000 1.031 75 N CA 0.061 53.104 53.050 -0.011 0.000 0.720 75 N CB -0.826 37.652 38.487 -0.016 0.000 0.930 75 N HN 0.378 nan 8.380 nan 0.000 0.543 76 L N -0.272 120.961 121.223 0.016 0.000 2.056 76 L HA -0.094 4.235 4.340 -0.018 0.000 0.207 76 L C 0.968 177.873 176.870 0.058 0.000 1.078 76 L CA 1.283 56.154 54.840 0.052 0.000 0.749 76 L CB -0.157 41.945 42.059 0.072 0.000 0.901 76 L HN 0.317 nan 8.230 nan 0.000 0.433 77 Q N -1.056 118.769 119.800 0.043 0.000 3.316 77 Q HA 0.190 4.519 4.340 -0.018 0.000 0.295 77 Q C -1.897 174.107 176.000 0.006 0.000 0.805 77 Q CA -1.074 54.741 55.803 0.021 0.000 0.914 77 Q CB 0.874 29.641 28.738 0.049 0.000 1.514 77 Q HN 0.140 nan 8.270 nan 0.000 0.387 78 P HA -0.148 nan 4.420 nan 0.000 0.219 78 P C 0.292 177.585 177.300 -0.011 0.000 1.146 78 P CA 1.218 64.310 63.100 -0.013 0.000 0.808 78 P CB 0.315 32.005 31.700 -0.017 0.000 0.779 79 N N -1.500 117.193 118.700 -0.011 0.000 2.336 79 N HA 0.132 4.861 4.740 -0.018 0.000 0.189 79 N C 0.725 176.233 175.510 -0.005 0.000 1.113 79 N CA -0.070 52.974 53.050 -0.010 0.000 0.858 79 N CB -0.145 38.334 38.487 -0.013 0.000 0.970 79 N HN 0.186 nan 8.380 nan 0.000 0.471 80 M N 0.887 120.488 119.600 0.002 0.000 2.318 80 M HA 0.209 4.678 4.480 -0.018 0.000 0.347 80 M C 0.497 176.814 176.300 0.028 0.000 1.175 80 M CA -0.600 54.710 55.300 0.016 0.000 1.075 80 M CB 1.445 34.060 32.600 0.025 0.000 1.614 80 M HN 0.075 nan 8.290 nan 0.000 0.456 81 S N 0.909 116.629 115.700 0.034 0.000 2.606 81 S HA 0.071 4.530 4.470 -0.018 0.000 0.257 81 S C 0.473 175.110 174.600 0.063 0.000 1.327 81 S CA -0.473 57.750 58.200 0.038 0.000 0.984 81 S CB 0.578 63.799 63.200 0.036 0.000 0.941 81 S HN 0.674 nan 8.310 nan 0.000 0.576 82 D N 0.753 121.189 120.400 0.060 0.000 2.123 82 D HA -0.088 4.541 4.640 -0.018 0.000 0.196 82 D C 1.384 177.754 176.300 0.117 0.000 0.992 82 D CA 1.453 55.505 54.000 0.086 0.000 0.833 82 D CB -0.474 40.366 40.800 0.067 0.000 0.954 82 D HN 0.602 nan 8.370 nan 0.000 0.455 83 D N 0.426 120.882 120.400 0.092 0.000 2.144 83 D HA -0.087 4.542 4.640 -0.018 0.000 0.200 83 D C 1.926 178.293 176.300 0.113 0.000 0.978 83 D CA 0.612 54.670 54.000 0.097 0.000 0.833 83 D CB -0.107 40.735 40.800 0.070 0.000 0.961 83 D HN 0.354 nan 8.370 nan 0.000 0.470 84 E N 0.152 120.413 120.200 0.102 0.000 2.106 84 E HA -0.087 4.252 4.350 -0.018 0.000 0.192 84 E C 2.276 178.978 176.600 0.170 0.000 0.984 84 E CA 0.404 56.868 56.400 0.107 0.000 0.806 84 E CB 0.070 29.812 29.700 0.070 0.000 0.750 84 E HN 0.295 nan 8.360 nan 0.000 0.458 85 I N 0.836 121.532 120.570 0.210 0.000 2.226 85 I HA -0.285 3.874 4.170 -0.018 0.000 0.245 85 I C 2.208 178.597 176.117 0.453 0.000 1.100 85 I CA 1.013 62.533 61.300 0.366 0.000 1.374 85 I CB -0.202 38.013 38.000 0.359 0.000 1.057 85 I HN 0.141 nan 8.210 nan 0.000 0.413 86 L N 0.299 121.708 121.223 0.311 0.000 2.046 86 L HA -0.249 4.080 4.340 -0.018 0.000 0.208 86 L C 2.259 179.243 176.870 0.190 0.000 1.077 86 L CA 1.747 56.731 54.840 0.239 0.000 0.747 86 L CB -0.738 41.433 42.059 0.186 0.000 0.896 86 L HN 0.293 nan 8.230 nan 0.000 0.432 87 D N -0.688 119.810 120.400 0.163 0.000 2.117 87 D HA -0.280 4.350 4.640 -0.018 0.000 0.197 87 D C 2.111 178.474 176.300 0.105 0.000 0.987 87 D CA 1.353 55.421 54.000 0.113 0.000 0.829 87 D CB 0.083 40.936 40.800 0.088 0.000 0.961 87 D HN 0.350 nan 8.370 nan 0.000 0.460 88 H N -1.687 117.404 119.070 0.035 0.000 2.321 88 H HA -0.143 4.402 4.556 -0.018 0.000 0.300 88 H C 1.256 176.493 175.328 -0.152 0.000 1.087 88 H CA 1.988 57.977 56.048 -0.099 0.000 1.319 88 H CB -0.189 29.442 29.762 -0.217 0.000 1.379 88 H HN 0.271 nan 8.280 nan 0.000 0.501 89 Y N -0.792 119.545 120.300 0.062 0.000 2.476 89 Y HA 0.252 4.791 4.550 -0.018 0.000 0.283 89 Y C 0.575 176.453 175.900 -0.037 0.000 1.109 89 Y CA 0.106 58.206 58.100 0.000 0.000 1.246 89 Y CB 0.620 39.132 38.460 0.087 0.000 1.068 89 Y HN 0.054 nan 8.280 nan 0.000 0.552 90 L N -1.905 119.400 121.223 0.137 0.000 2.286 90 L HA 0.347 4.677 4.340 -0.018 0.000 0.265 90 L C -1.245 175.768 176.870 0.239 0.000 1.012 90 L CA -0.896 54.032 54.840 0.146 0.000 0.818 90 L CB 1.701 43.809 42.059 0.082 0.000 1.337 90 L HN -0.172 nan 8.230 nan 0.000 0.438 91 F N 0.397 120.429 119.950 0.135 0.000 2.584 91 F HA 0.201 4.717 4.527 -0.018 0.000 0.328 91 F C 0.851 176.837 175.800 0.309 0.000 1.407 91 F CA -0.384 57.757 58.000 0.234 0.000 1.145 91 F CB 0.573 39.793 39.000 0.367 0.000 1.440 91 F HN 0.489 nan 8.300 nan 0.000 0.580 92 T N -1.953 112.676 114.554 0.124 0.000 3.040 92 T HA 0.291 4.630 4.350 -0.018 0.000 0.250 92 T C 0.482 175.177 174.700 -0.009 0.000 1.058 92 T CA -0.029 62.151 62.100 0.133 0.000 0.988 92 T CB -0.028 68.913 68.868 0.122 0.000 0.993 92 T HN -0.041 nan 8.240 nan 0.000 0.519 93 K N 2.204 122.506 120.400 -0.163 0.000 2.159 93 K HA 0.526 4.835 4.320 -0.018 0.000 0.266 93 K C -0.035 176.437 176.600 -0.213 0.000 0.975 93 K CA -0.562 55.629 56.287 -0.161 0.000 0.865 93 K CB 1.245 33.656 32.500 -0.148 0.000 1.087 93 K HN 0.344 nan 8.250 nan 0.000 0.446 94 E N 0.077 120.205 120.200 -0.119 0.000 2.390 94 E HA 0.310 4.649 4.350 -0.018 0.000 0.261 94 E C 0.387 176.932 176.600 -0.092 0.000 1.076 94 E CA 0.289 56.631 56.400 -0.098 0.000 0.905 94 E CB 0.514 30.179 29.700 -0.059 0.000 0.984 94 E HN 0.742 nan 8.360 nan 0.000 0.427 95 G N 1.783 110.546 108.800 -0.062 0.000 2.160 95 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.244 95 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.244 95 G C -0.123 174.759 174.900 -0.029 0.000 1.022 95 G CA -0.029 45.050 45.100 -0.034 0.000 0.741 95 G HN 0.230 nan 8.290 nan 0.000 0.508 96 K N 0.246 120.621 120.400 -0.041 0.000 2.238 96 K HA 0.703 5.013 4.320 -0.018 0.000 0.239 96 K C 0.705 177.450 176.600 0.241 0.000 0.987 96 K CA -0.198 56.111 56.287 0.037 0.000 0.857 96 K CB 1.527 33.923 32.500 -0.174 0.000 1.154 96 K HN 0.368 nan 8.250 nan 0.000 0.439 97 S N 0.502 116.372 115.700 0.283 0.000 2.617 97 S HA 0.107 4.566 4.470 -0.018 0.000 0.269 97 S C 1.308 176.079 174.600 0.284 0.000 1.292 97 S CA -0.748 57.596 58.200 0.240 0.000 1.010 97 S CB 0.683 63.976 63.200 0.154 0.000 0.944 97 S HN 0.627 nan 8.310 nan 0.000 0.536 98 L N 1.203 122.506 121.223 0.134 0.000 2.187 98 L HA -0.021 4.308 4.340 -0.018 0.000 0.213 98 L C 2.273 179.199 176.870 0.093 0.000 1.100 98 L CA 2.117 56.993 54.840 0.059 0.000 0.765 98 L CB -1.116 40.945 42.059 0.003 0.000 0.904 98 L HN 0.853 nan 8.230 nan 0.000 0.437 99 A N -0.532 122.346 122.820 0.096 0.000 1.873 99 A HA -0.218 4.092 4.320 -0.018 0.000 0.215 99 A C 2.241 179.878 177.584 0.088 0.000 1.186 99 A CA 1.631 53.715 52.037 0.079 0.000 0.616 99 A CB -0.703 18.338 19.000 0.068 0.000 0.823 99 A HN 0.524 nan 8.150 nan 0.000 0.442 100 E N -0.914 119.383 120.200 0.161 0.000 2.110 100 E HA -0.150 4.189 4.350 -0.018 0.000 0.193 100 E C 1.582 178.259 176.600 0.128 0.000 0.988 100 E CA 1.198 57.728 56.400 0.217 0.000 0.804 100 E CB -0.420 29.507 29.700 0.378 0.000 0.745 100 E HN 0.590 nan 8.360 nan 0.000 0.458 101 F N 0.348 120.127 119.950 -0.286 0.000 2.095 101 F HA -0.172 4.344 4.527 -0.018 0.000 0.298 101 F C 1.907 177.538 175.800 -0.282 0.000 1.104 101 F CA 1.500 59.082 58.000 -0.697 0.000 1.232 101 F CB -0.289 38.123 39.000 -0.979 0.000 0.987 101 F HN 0.026 nan 8.300 nan 0.000 0.475 102 I N 0.311 120.796 120.570 -0.142 0.000 2.163 102 I HA -0.334 3.825 4.170 -0.018 0.000 0.243 102 I C 2.774 178.790 176.117 -0.169 0.000 1.085 102 I CA 1.776 62.989 61.300 -0.146 0.000 1.347 102 I CB -0.490 37.509 38.000 -0.001 0.000 1.044 102 I HN 0.125 nan 8.210 nan 0.000 0.408 103 R N 1.064 121.507 120.500 -0.095 0.000 2.075 103 R HA -0.189 4.140 4.340 -0.018 0.000 0.232 103 R C 2.261 178.518 176.300 -0.072 0.000 1.126 103 R CA 1.541 57.610 56.100 -0.052 0.000 0.963 103 R CB -0.068 30.225 30.300 -0.011 0.000 0.858 103 R HN 0.264 nan 8.270 nan 0.000 0.435 104 K N -0.051 120.276 120.400 -0.121 0.000 2.057 104 K HA -0.080 4.230 4.320 -0.018 0.000 0.207 104 K C 2.098 178.635 176.600 -0.105 0.000 1.049 104 K CA 1.345 57.576 56.287 -0.094 0.000 0.931 104 K CB -0.138 32.342 32.500 -0.035 0.000 0.714 104 K HN 0.229 nan 8.250 nan 0.000 0.440 105 A N 1.393 124.013 122.820 -0.333 0.000 1.908 105 A HA -0.178 4.132 4.320 -0.018 0.000 0.218 105 A C 2.096 179.788 177.584 0.181 0.000 1.181 105 A CA 1.398 53.321 52.037 -0.190 0.000 0.627 105 A CB -0.608 18.070 19.000 -0.536 0.000 0.818 105 A HN 0.194 nan 8.150 nan 0.000 0.445 106 I N 0.524 121.157 120.570 0.106 0.000 2.226 106 I HA -0.266 3.893 4.170 -0.018 0.000 0.245 106 I C 2.951 179.158 176.117 0.149 0.000 1.100 106 I CA 1.624 63.020 61.300 0.161 0.000 1.374 106 I CB -0.272 37.777 38.000 0.082 0.000 1.057 106 I HN 0.536 nan 8.210 nan 0.000 0.413 107 S N 0.433 116.216 115.700 0.139 0.000 2.382 107 S HA -0.131 4.328 4.470 -0.018 0.000 0.228 107 S C 1.988 176.803 174.600 0.358 0.000 1.027 107 S CA 1.260 59.599 58.200 0.232 0.000 0.991 107 S CB -0.916 62.386 63.200 0.170 0.000 0.823 107 S HN 0.243 nan 8.310 nan 0.000 0.469 108 V N 3.067 123.187 119.914 0.343 0.000 2.515 108 V HA -0.122 3.987 4.120 -0.018 0.000 0.250 108 V C 3.069 179.284 176.094 0.202 0.000 1.058 108 V CA 1.743 64.245 62.300 0.336 0.000 1.064 108 V CB -1.193 30.866 31.823 0.394 0.000 0.675 108 V HN 0.841 nan 8.190 nan 0.000 0.461 109 S N 0.161 115.985 115.700 0.207 0.000 2.465 109 S HA -0.278 4.182 4.470 -0.018 0.000 0.241 109 S C 1.616 176.249 174.600 0.056 0.000 1.000 109 S CA 1.733 59.974 58.200 0.067 0.000 0.964 109 S CB -0.655 62.413 63.200 -0.221 0.000 0.763 109 S HN 0.647 nan 8.310 nan 0.000 0.512 110 D N 0.598 121.036 120.400 0.064 0.000 2.309 110 D HA 0.004 4.633 4.640 -0.018 0.000 0.212 110 D C 1.339 177.565 176.300 -0.124 0.000 0.968 110 D CA 0.548 54.601 54.000 0.089 0.000 0.882 110 D CB -0.252 40.626 40.800 0.131 0.000 0.918 110 D HN 0.385 nan 8.370 nan 0.000 0.503 111 L N -0.306 120.684 121.223 -0.389 0.000 2.554 111 L HA 0.040 4.369 4.340 -0.018 0.000 0.226 111 L C 0.174 176.348 176.870 -1.161 0.000 1.137 111 L CA 0.371 54.682 54.840 -0.882 0.000 0.863 111 L CB -0.238 41.129 42.059 -1.153 0.000 0.985 111 L HN 0.084 nan 8.230 nan 0.000 0.451 112 Y N 0.045 120.057 120.300 -0.480 0.000 2.724 112 Y HA 0.095 4.634 4.550 -0.018 0.000 0.354 112 Y C 1.425 177.116 175.900 -0.348 0.000 1.270 112 Y CA 0.031 57.944 58.100 -0.311 0.000 1.902 112 Y CB -0.614 37.772 38.460 -0.124 0.000 1.981 112 Y HN 0.063 nan 8.280 nan 0.000 0.428 113 R N 0.275 120.481 120.500 -0.490 0.000 2.282 113 R HA 0.134 4.463 4.340 -0.018 0.000 0.195 113 R C -0.353 175.673 176.300 -0.457 0.000 0.909 113 R CA 0.706 56.373 56.100 -0.721 0.000 1.039 113 R CB 0.353 29.974 30.300 -1.132 0.000 1.015 113 R HN 0.587 nan 8.270 nan 0.000 0.513 114 D N -3.678 116.523 120.400 -0.331 0.000 2.713 114 D HA 0.031 4.660 4.640 -0.018 0.000 0.306 114 D C -0.256 175.800 176.300 -0.407 0.000 1.299 114 D CA -0.781 52.977 54.000 -0.403 0.000 0.823 114 D CB 0.027 40.740 40.800 -0.145 0.000 1.353 114 D HN -0.214 nan 8.370 nan 0.000 0.447 115 Y N -0.262 120.052 120.300 0.023 0.000 2.519 115 Y HA 0.108 4.647 4.550 -0.018 0.000 0.287 115 Y C 1.411 177.291 175.900 -0.032 0.000 1.128 115 Y CA 0.346 58.431 58.100 -0.024 0.000 1.282 115 Y CB -0.313 38.129 38.460 -0.029 0.000 1.027 115 Y HN 0.339 nan 8.280 nan 0.000 0.551 116 D N -0.148 120.322 120.400 0.118 0.000 2.117 116 D HA -0.191 4.438 4.640 -0.018 0.000 0.198 116 D C 1.967 178.257 176.300 -0.017 0.000 0.982 116 D CA 1.072 55.158 54.000 0.144 0.000 0.828 116 D CB -0.599 40.371 40.800 0.284 0.000 0.967 116 D HN 0.296 nan 8.370 nan 0.000 0.464 117 F N 1.629 121.299 119.950 -0.466 0.000 2.095 117 F HA -0.156 4.361 4.527 -0.018 0.000 0.298 117 F C 2.143 177.641 175.800 -0.504 0.000 1.104 117 F CA 1.201 58.554 58.000 -1.078 0.000 1.232 117 F CB -0.330 38.091 39.000 -0.964 0.000 0.987 117 F HN -0.132 nan 8.300 nan 0.000 0.475 118 I N 0.245 120.613 120.570 -0.337 0.000 2.179 118 I HA -0.281 3.878 4.170 -0.018 0.000 0.242 118 I C 2.312 178.157 176.117 -0.454 0.000 1.088 118 I CA 1.706 62.725 61.300 -0.469 0.000 1.357 118 I CB -0.755 36.960 38.000 -0.475 0.000 1.051 118 I HN 0.194 nan 8.210 nan 0.000 0.409 119 E N 0.671 120.721 120.200 -0.250 0.000 2.086 119 E HA -0.317 4.022 4.350 -0.018 0.000 0.200 119 E C 1.714 178.270 176.600 -0.074 0.000 1.012 119 E CA 2.020 58.341 56.400 -0.133 0.000 0.812 119 E CB -0.172 29.510 29.700 -0.031 0.000 0.743 119 E HN 0.430 nan 8.360 nan 0.000 0.453 120 D N 0.224 120.621 120.400 -0.005 0.000 2.149 120 D HA -0.094 4.535 4.640 -0.018 0.000 0.201 120 D C 1.930 178.359 176.300 0.216 0.000 0.972 120 D CA 0.364 54.533 54.000 0.281 0.000 0.835 120 D CB 0.003 41.170 40.800 0.611 0.000 0.966 120 D HN 0.043 nan 8.370 nan 0.000 0.476 121 L N 0.026 121.122 121.223 -0.211 0.000 2.012 121 L HA -0.167 4.162 4.340 -0.018 0.000 0.210 121 L C 2.188 178.868 176.870 -0.317 0.000 1.073 121 L CA 2.003 56.469 54.840 -0.622 0.000 0.748 121 L CB -0.375 41.265 42.059 -0.699 0.000 0.891 121 L HN 0.069 nan 8.230 nan 0.000 0.431 122 A N -0.552 122.167 122.820 -0.168 0.000 1.897 122 A HA -0.231 4.078 4.320 -0.018 0.000 0.215 122 A C 2.374 179.907 177.584 -0.084 0.000 1.181 122 A CA 1.757 53.745 52.037 -0.082 0.000 0.620 122 A CB -0.581 18.449 19.000 0.050 0.000 0.821 122 A HN 0.495 nan 8.150 nan 0.000 0.443 123 K N -1.221 119.121 120.400 -0.097 0.000 2.020 123 K HA -0.240 4.069 4.320 -0.018 0.000 0.212 123 K C 1.820 178.288 176.600 -0.219 0.000 1.050 123 K CA 2.095 58.270 56.287 -0.186 0.000 0.929 123 K CB -0.370 31.963 32.500 -0.278 0.000 0.714 123 K HN 0.626 nan 8.250 nan 0.000 0.443 124 W N 0.324 121.609 121.300 -0.025 0.000 2.436 124 W HA -0.009 4.640 4.660 -0.020 0.000 0.284 124 W C 2.370 178.894 176.519 0.008 0.000 1.225 124 W CA 0.825 58.176 57.345 0.010 0.000 1.271 124 W CB -0.126 29.363 29.460 0.048 0.000 1.114 124 W HN 0.278 nan 8.180 nan 0.000 0.559 125 A N -0.092 122.792 122.820 0.108 0.000 1.902 125 A HA -0.157 4.152 4.320 -0.018 0.000 0.217 125 A C 1.979 179.750 177.584 0.310 0.000 1.181 125 A CA 2.025 54.144 52.037 0.137 0.000 0.623 125 A CB -1.066 17.870 19.000 -0.107 0.000 0.818 125 A HN 0.076 nan 8.150 nan 0.000 0.443 126 V N 0.255 120.319 119.914 0.250 0.000 2.295 126 V HA -0.267 3.842 4.120 -0.018 0.000 0.246 126 V C 2.425 178.651 176.094 0.220 0.000 1.049 126 V CA 2.001 64.472 62.300 0.284 0.000 1.024 126 V CB -0.740 31.189 31.823 0.177 0.000 0.648 126 V HN 0.566 nan 8.190 nan 0.000 0.447 127 I N -0.178 120.473 120.570 0.134 0.000 2.163 127 I HA -0.221 3.938 4.170 -0.018 0.000 0.243 127 I C 2.705 179.020 176.117 0.330 0.000 1.085 127 I CA 1.465 62.865 61.300 0.167 0.000 1.347 127 I CB -0.445 37.551 38.000 -0.006 0.000 1.044 127 I HN 0.320 nan 8.210 nan 0.000 0.408 128 E N 0.905 121.307 120.200 0.336 0.000 2.077 128 E HA -0.193 4.146 4.350 -0.018 0.000 0.193 128 E C 2.136 178.883 176.600 0.244 0.000 0.989 128 E CA 1.019 57.602 56.400 0.304 0.000 0.800 128 E CB -0.283 29.595 29.700 0.296 0.000 0.746 128 E HN 0.389 nan 8.360 nan 0.000 0.452 129 K N 0.547 121.098 120.400 0.251 0.000 2.032 129 K HA -0.175 4.134 4.320 -0.018 0.000 0.209 129 K C 2.203 178.894 176.600 0.153 0.000 1.048 129 K CA 1.087 57.478 56.287 0.174 0.000 0.927 129 K CB -0.896 31.695 32.500 0.152 0.000 0.712 129 K HN 0.283 nan 8.250 nan 0.000 0.441 130 Y N 2.269 122.631 120.300 0.104 0.000 2.128 130 Y HA -0.233 4.308 4.550 -0.016 0.000 0.284 130 Y C 1.927 177.889 175.900 0.104 0.000 1.154 130 Y CA 1.830 59.988 58.100 0.097 0.000 1.149 130 Y CB -0.095 38.414 38.460 0.081 0.000 0.976 130 Y HN -0.023 nan 8.280 nan 0.000 0.505 131 K N 0.066 120.445 120.400 -0.035 0.000 2.147 131 K HA -0.152 4.157 4.320 -0.018 0.000 0.205 131 K C 1.757 178.300 176.600 -0.095 0.000 1.049 131 K CA 1.336 57.553 56.287 -0.117 0.000 0.936 131 K CB -0.115 32.459 32.500 0.124 0.000 0.722 131 K HN 0.394 nan 8.250 nan 0.000 0.446 132 E N -0.087 120.103 120.200 -0.015 0.000 2.409 132 E HA -0.084 4.255 4.350 -0.018 0.000 0.198 132 E C 0.901 177.445 176.600 -0.094 0.000 1.024 132 E CA 0.832 57.218 56.400 -0.023 0.000 0.861 132 E CB 0.064 29.777 29.700 0.022 0.000 0.788 132 E HN 0.519 nan 8.360 nan 0.000 0.521 133 G N 1.183 109.921 108.800 -0.104 0.000 2.182 133 G HA2 -0.264 3.686 3.960 -0.018 0.000 0.248 133 G HA3 -0.264 3.686 3.960 -0.018 0.000 0.248 133 G C 0.226 175.149 174.900 0.038 0.000 1.042 133 G CA 0.312 45.446 45.100 0.057 0.000 0.775 133 G HN 0.141 nan 8.290 nan 0.000 0.501 134 V N 0.677 120.581 119.914 -0.018 0.000 2.488 134 V HA 0.385 4.494 4.120 -0.018 0.000 0.277 134 V C 1.701 177.779 176.094 -0.026 0.000 1.046 134 V CA 0.243 62.516 62.300 -0.046 0.000 0.986 134 V CB 1.437 33.239 31.823 -0.036 0.000 0.989 134 V HN 0.903 nan 8.190 nan 0.000 0.475 135 V N 3.049 122.900 119.914 -0.104 0.000 3.263 135 V HA 0.407 4.516 4.120 -0.018 0.000 0.248 135 V C 0.222 176.389 176.094 0.122 0.000 1.145 135 V CA 0.409 62.681 62.300 -0.046 0.000 1.107 135 V CB 0.557 32.177 31.823 -0.338 0.000 0.797 135 V HN 0.515 nan 8.190 nan 0.000 0.467 136 L N 1.807 123.077 121.223 0.078 0.000 2.446 136 L HA 0.826 5.155 4.340 -0.018 0.000 0.268 136 L C -0.948 175.917 176.870 -0.008 0.000 0.975 136 L CA -0.928 53.972 54.840 0.099 0.000 0.848 136 L CB 1.728 43.868 42.059 0.134 0.000 1.225 136 L HN 0.365 nan 8.230 nan 0.000 0.410 137 M N 4.179 123.750 119.600 -0.049 0.000 2.085 137 M HA 0.476 4.945 4.480 -0.018 0.000 0.309 137 M C -1.119 175.052 176.300 -0.214 0.000 0.947 137 M CA 0.045 55.213 55.300 -0.220 0.000 0.918 137 M CB 1.295 33.683 32.600 -0.353 0.000 1.504 137 M HN 0.545 nan 8.290 nan 0.000 0.420 138 E N 4.481 124.557 120.200 -0.206 0.000 2.046 138 E HA 0.280 4.619 4.350 -0.018 0.000 0.279 138 E C -1.331 175.205 176.600 -0.107 0.000 0.989 138 E CA -0.230 56.107 56.400 -0.105 0.000 0.798 138 E CB 0.684 30.319 29.700 -0.108 0.000 1.086 138 E HN 0.468 nan 8.360 nan 0.000 0.399 139 F N 3.023 123.000 119.950 0.046 0.000 2.385 139 F HA 0.298 4.814 4.527 -0.018 0.000 0.336 139 F C 0.877 176.703 175.800 0.042 0.000 1.100 139 F CA -0.824 57.200 58.000 0.039 0.000 1.116 139 F CB 0.973 40.009 39.000 0.060 0.000 1.166 139 F HN 0.309 nan 8.300 nan 0.000 0.511 140 R N 3.448 124.067 120.500 0.199 0.000 2.670 140 R HA 0.729 5.058 4.340 -0.018 0.000 0.289 140 R C -1.922 174.424 176.300 0.076 0.000 0.965 140 R CA -0.795 55.333 56.100 0.047 0.000 0.899 140 R CB 1.896 32.081 30.300 -0.192 0.000 1.173 140 R HN 0.706 nan 8.270 nan 0.000 0.456 141 Y N -1.457 118.808 120.300 -0.058 0.000 2.615 141 Y HA 0.565 5.104 4.550 -0.018 0.000 0.341 141 Y C -1.325 174.559 175.900 -0.027 0.000 1.089 141 Y CA -1.206 56.842 58.100 -0.087 0.000 1.049 141 Y CB 2.072 40.298 38.460 -0.390 0.000 1.296 141 Y HN 0.623 nan 8.280 nan 0.000 0.470 142 S N 2.968 118.704 115.700 0.060 0.000 2.448 142 S HA 0.434 4.893 4.470 -0.018 0.000 0.320 142 S C -2.181 172.498 174.600 0.132 0.000 1.071 142 S CA -1.739 56.441 58.200 -0.034 0.000 1.113 142 S CB 0.883 64.118 63.200 0.059 0.000 0.972 142 S HN 0.606 nan 8.310 nan 0.000 0.465 143 P HA -0.114 nan 4.420 nan 0.000 0.216 143 P C 1.627 178.926 177.300 -0.001 0.000 1.150 143 P CA 1.444 64.579 63.100 0.058 0.000 0.837 143 P CB -0.199 31.235 31.700 -0.443 0.000 0.786 144 T N -2.981 111.552 114.554 -0.034 0.000 2.737 144 T HA -0.197 4.142 4.350 -0.018 0.000 0.265 144 T C 1.676 176.414 174.700 0.064 0.000 1.038 144 T CA 0.821 62.920 62.100 -0.001 0.000 1.144 144 T CB -1.542 67.320 68.868 -0.010 0.000 0.866 144 T HN -0.044 nan 8.240 nan 0.000 0.434 145 F N 2.488 122.419 119.950 -0.032 0.000 2.095 145 F HA -0.076 4.440 4.527 -0.018 0.000 0.298 145 F C 2.247 178.030 175.800 -0.029 0.000 1.104 145 F CA 0.840 58.835 58.000 -0.008 0.000 1.232 145 F CB -0.707 38.305 39.000 0.020 0.000 0.987 145 F HN 0.009 nan 8.300 nan 0.000 0.475 146 V N 0.147 119.939 119.914 -0.204 0.000 2.453 146 V HA -0.234 3.875 4.120 -0.018 0.000 0.247 146 V C 2.491 178.392 176.094 -0.321 0.000 1.048 146 V CA 1.895 63.855 62.300 -0.566 0.000 1.049 146 V CB -1.006 30.585 31.823 -0.387 0.000 0.672 146 V HN 0.563 nan 8.190 nan 0.000 0.457 147 S N 0.485 116.113 115.700 -0.121 0.000 2.496 147 S HA -0.116 4.343 4.470 -0.018 0.000 0.224 147 S C 2.101 176.669 174.600 -0.053 0.000 0.996 147 S CA 0.920 59.093 58.200 -0.045 0.000 0.927 147 S CB -0.357 62.845 63.200 0.004 0.000 0.774 147 S HN 0.708 nan 8.310 nan 0.000 0.524 148 S N 3.265 118.912 115.700 -0.090 0.000 2.365 148 S HA -0.213 4.247 4.470 -0.018 0.000 0.225 148 S C 2.112 176.646 174.600 -0.110 0.000 1.039 148 S CA 1.677 59.832 58.200 -0.076 0.000 1.033 148 S CB -1.262 61.907 63.200 -0.052 0.000 0.887 148 S HN 0.798 nan 8.310 nan 0.000 0.447 149 S N 0.578 116.195 115.700 -0.139 0.000 2.362 149 S HA 0.071 4.530 4.470 -0.018 0.000 0.221 149 S C 1.463 175.785 174.600 -0.463 0.000 1.032 149 S CA 0.552 58.593 58.200 -0.266 0.000 0.973 149 S CB -0.874 62.191 63.200 -0.226 0.000 0.849 149 S HN 0.648 nan 8.310 nan 0.000 0.465 150 Y N 1.804 122.053 120.300 -0.086 0.000 2.507 150 Y HA 0.470 5.009 4.550 -0.018 0.000 0.254 150 Y C 1.644 177.509 175.900 -0.058 0.000 1.171 150 Y CA -0.319 57.730 58.100 -0.085 0.000 1.238 150 Y CB 0.157 38.542 38.460 -0.125 0.000 1.148 150 Y HN 0.432 nan 8.280 nan 0.000 0.525 151 G N 1.447 110.267 108.800 0.032 0.000 2.273 151 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.280 151 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.280 151 G C 0.110 175.053 174.900 0.072 0.000 1.047 151 G CA -0.011 45.113 45.100 0.039 0.000 0.869 151 G HN 0.309 nan 8.290 nan 0.000 0.502 152 L N -0.079 121.189 121.223 0.074 0.000 2.483 152 L HA 0.175 4.504 4.340 -0.018 0.000 0.275 152 L C 0.986 177.966 176.870 0.183 0.000 1.220 152 L CA -0.272 54.639 54.840 0.118 0.000 0.833 152 L CB 0.383 42.468 42.059 0.043 0.000 1.102 152 L HN 0.249 nan 8.230 nan 0.000 0.490 153 D N 1.058 121.630 120.400 0.286 0.000 2.343 153 D HA 0.061 4.690 4.640 -0.018 0.000 0.255 153 D C 1.005 177.427 176.300 0.204 0.000 1.187 153 D CA -0.366 53.757 54.000 0.205 0.000 0.875 153 D CB 1.722 42.632 40.800 0.184 0.000 1.136 153 D HN 0.345 nan 8.370 nan 0.000 0.469 154 V N 2.455 122.462 119.914 0.155 0.000 2.568 154 V HA -0.164 3.945 4.120 -0.018 0.000 0.253 154 V C 1.787 178.087 176.094 0.344 0.000 1.072 154 V CA 1.147 63.535 62.300 0.147 0.000 1.084 154 V CB -0.440 31.311 31.823 -0.121 0.000 0.676 154 V HN 0.418 nan 8.190 nan 0.000 0.469 155 E N 0.862 121.264 120.200 0.336 0.000 2.072 155 E HA -0.079 4.260 4.350 -0.018 0.000 0.191 155 E C 2.240 178.949 176.600 0.182 0.000 0.985 155 E CA 1.660 58.259 56.400 0.332 0.000 0.801 155 E CB -0.272 29.575 29.700 0.246 0.000 0.750 155 E HN 0.635 nan 8.360 nan 0.000 0.452 156 L N 0.307 121.550 121.223 0.034 0.000 2.179 156 L HA -0.065 4.264 4.340 -0.018 0.000 0.208 156 L C 2.495 179.261 176.870 -0.174 0.000 1.096 156 L CA 0.373 55.051 54.840 -0.269 0.000 0.779 156 L CB -0.325 41.283 42.059 -0.752 0.000 0.922 156 L HN 0.068 nan 8.230 nan 0.000 0.443 157 I N -0.400 120.259 120.570 0.148 0.000 2.091 157 I HA -0.390 3.769 4.170 -0.018 0.000 0.239 157 I C 2.655 178.896 176.117 0.206 0.000 1.061 157 I CA 1.674 63.098 61.300 0.206 0.000 1.317 157 I CB -0.422 37.740 38.000 0.270 0.000 1.031 157 I HN 0.271 nan 8.210 nan 0.000 0.401 158 H N 1.307 120.543 119.070 0.277 0.000 2.319 158 H HA -0.252 4.293 4.556 -0.018 0.000 0.297 158 H C 2.234 177.606 175.328 0.074 0.000 1.097 158 H CA 2.324 58.538 56.048 0.275 0.000 1.285 158 H CB -0.113 29.807 29.762 0.263 0.000 1.368 158 H HN 0.176 nan 8.280 nan 0.000 0.495 159 K N -0.154 120.229 120.400 -0.028 0.000 2.063 159 K HA -0.152 4.157 4.320 -0.018 0.000 0.208 159 K C 2.263 178.779 176.600 -0.140 0.000 1.048 159 K CA 1.297 57.511 56.287 -0.121 0.000 0.928 159 K CB -0.316 32.130 32.500 -0.089 0.000 0.713 159 K HN 0.345 nan 8.250 nan 0.000 0.442 160 A N 0.522 123.258 122.820 -0.139 0.000 1.898 160 A HA -0.081 4.228 4.320 -0.018 0.000 0.216 160 A C 1.893 179.352 177.584 -0.207 0.000 1.181 160 A CA 1.143 53.084 52.037 -0.161 0.000 0.620 160 A CB -0.715 18.209 19.000 -0.125 0.000 0.819 160 A HN 0.353 nan 8.150 nan 0.000 0.442 161 F N 0.298 120.127 119.950 -0.202 0.000 2.102 161 F HA -0.139 4.377 4.527 -0.019 0.000 0.298 161 F C 2.271 177.932 175.800 -0.233 0.000 1.105 161 F CA 0.943 58.783 58.000 -0.267 0.000 1.239 161 F CB -0.356 38.380 39.000 -0.440 0.000 0.991 161 F HN 0.104 nan 8.300 nan 0.000 0.474 162 I N 0.390 120.896 120.570 -0.106 0.000 2.163 162 I HA -0.331 3.828 4.170 -0.018 0.000 0.243 162 I C 2.425 178.490 176.117 -0.086 0.000 1.085 162 I CA 1.631 62.842 61.300 -0.148 0.000 1.347 162 I CB -1.148 36.689 38.000 -0.272 0.000 1.044 162 I HN 0.209 nan 8.210 nan 0.000 0.408 163 K N 1.056 121.402 120.400 -0.090 0.000 2.025 163 K HA -0.126 4.183 4.320 -0.018 0.000 0.207 163 K C 2.170 178.734 176.600 -0.060 0.000 1.049 163 K CA 1.632 57.877 56.287 -0.069 0.000 0.933 163 K CB -0.403 32.056 32.500 -0.067 0.000 0.714 163 K HN 0.292 nan 8.250 nan 0.000 0.438 164 G N 1.444 110.205 108.800 -0.065 0.000 2.422 164 G HA2 -0.213 3.737 3.960 -0.018 0.000 0.218 164 G HA3 -0.213 3.737 3.960 -0.018 0.000 0.218 164 G C 1.505 176.371 174.900 -0.057 0.000 1.146 164 G CA 0.978 46.038 45.100 -0.066 0.000 0.769 164 G HN 0.284 nan 8.290 nan 0.000 0.547 165 I N 0.571 121.127 120.570 -0.023 0.000 2.163 165 I HA -0.184 3.975 4.170 -0.018 0.000 0.243 165 I C 2.684 178.787 176.117 -0.023 0.000 1.085 165 I CA 1.663 62.966 61.300 0.005 0.000 1.347 165 I CB -0.153 37.879 38.000 0.054 0.000 1.044 165 I HN 0.150 nan 8.210 nan 0.000 0.408 166 K N 1.229 121.608 120.400 -0.035 0.000 2.097 166 K HA -0.209 4.100 4.320 -0.018 0.000 0.206 166 K C 1.801 178.363 176.600 -0.063 0.000 1.049 166 K CA 1.811 58.071 56.287 -0.044 0.000 0.933 166 K CB -0.228 32.247 32.500 -0.041 0.000 0.717 166 K HN 0.394 nan 8.250 nan 0.000 0.442 167 N N -0.146 118.511 118.700 -0.072 0.000 2.094 167 N HA -0.209 4.520 4.740 -0.018 0.000 0.191 167 N C 1.753 177.185 175.510 -0.130 0.000 1.023 167 N CA 1.249 54.243 53.050 -0.094 0.000 0.857 167 N CB -0.124 38.304 38.487 -0.098 0.000 1.013 167 N HN 0.308 nan 8.380 nan 0.000 0.426 168 A N 0.529 123.268 122.820 -0.136 0.000 1.874 168 A HA -0.095 4.214 4.320 -0.018 0.000 0.214 168 A C 2.346 179.845 177.584 -0.141 0.000 1.189 168 A CA 1.743 53.680 52.037 -0.167 0.000 0.615 168 A CB -1.103 17.808 19.000 -0.148 0.000 0.830 168 A HN 0.458 nan 8.150 nan 0.000 0.443 169 T N -1.246 113.249 114.554 -0.098 0.000 2.759 169 T HA -0.179 4.160 4.350 -0.018 0.000 0.269 169 T C 1.472 176.104 174.700 -0.113 0.000 1.042 169 T CA 1.640 63.678 62.100 -0.103 0.000 1.140 169 T CB -0.562 68.259 68.868 -0.078 0.000 0.864 169 T HN 0.608 nan 8.240 nan 0.000 0.455 170 E N 0.492 120.634 120.200 -0.096 0.000 2.265 170 E HA -0.019 4.320 4.350 -0.018 0.000 0.196 170 E C 1.730 178.270 176.600 -0.100 0.000 0.996 170 E CA 0.498 56.847 56.400 -0.085 0.000 0.832 170 E CB -0.139 29.520 29.700 -0.069 0.000 0.756 170 E HN 0.321 nan 8.360 nan 0.000 0.491 171 L N -0.142 121.002 121.223 -0.132 0.000 2.418 171 L HA 0.009 4.338 4.340 -0.018 0.000 0.218 171 L C 1.663 178.424 176.870 -0.183 0.000 1.125 171 L CA 1.210 55.962 54.840 -0.147 0.000 0.835 171 L CB 0.009 41.961 42.059 -0.180 0.000 0.953 171 L HN 0.127 nan 8.230 nan 0.000 0.454 172 L N -1.025 120.068 121.223 -0.217 0.000 2.808 172 L HA 0.195 4.525 4.340 -0.018 0.000 0.246 172 L C 0.545 177.300 176.870 -0.191 0.000 1.153 172 L CA -0.130 54.518 54.840 -0.319 0.000 0.956 172 L CB -0.029 41.758 42.059 -0.453 0.000 1.270 172 L HN 0.263 nan 8.230 nan 0.000 0.528 173 N N 2.018 120.648 118.700 -0.117 0.000 2.740 173 N HA -0.293 4.436 4.740 -0.018 0.000 0.248 173 N C 0.448 175.938 175.510 -0.034 0.000 1.062 173 N CA 0.990 54.005 53.050 -0.058 0.000 0.704 173 N CB -1.232 37.235 38.487 -0.032 0.000 0.968 173 N HN 0.490 nan 8.380 nan 0.000 0.547 174 N N -1.910 116.746 118.700 -0.074 0.000 2.828 174 N HA -0.203 4.526 4.740 -0.018 0.000 0.248 174 N C 0.395 175.890 175.510 -0.025 0.000 1.044 174 N CA 1.609 54.602 53.050 -0.095 0.000 0.851 174 N CB -0.491 37.993 38.487 -0.005 0.000 1.136 174 N HN 0.446 nan 8.380 nan 0.000 0.572 175 K N 0.002 120.425 120.400 0.038 0.000 2.305 175 K HA 0.247 4.556 4.320 -0.018 0.000 0.199 175 K C 0.825 177.578 176.600 0.256 0.000 1.047 175 K CA 0.428 56.846 56.287 0.218 0.000 0.976 175 K CB 0.401 33.105 32.500 0.339 0.000 0.765 175 K HN 0.605 nan 8.250 nan 0.000 0.474 176 I N 0.756 121.390 120.570 0.106 0.000 2.533 176 I HA 0.176 4.335 4.170 -0.018 0.000 0.290 176 I C -1.426 174.641 176.117 -0.084 0.000 1.056 176 I CA -0.911 60.460 61.300 0.118 0.000 1.057 176 I CB 1.412 39.524 38.000 0.187 0.000 1.240 176 I HN 0.042 nan 8.210 nan 0.000 0.423 177 H N 5.336 124.468 119.070 0.103 0.000 2.467 177 H HA 0.592 5.137 4.556 -0.019 0.000 0.326 177 H C -0.796 174.571 175.328 0.066 0.000 1.094 177 H CA -0.300 55.800 56.048 0.088 0.000 1.253 177 H CB 1.817 31.642 29.762 0.105 0.000 1.439 177 H HN 0.234 nan 8.280 nan 0.000 0.479 178 V N 2.084 122.081 119.914 0.139 0.000 2.680 178 V HA 0.828 4.937 4.120 -0.018 0.000 0.309 178 V C -0.131 176.046 176.094 0.138 0.000 1.052 178 V CA -0.716 61.656 62.300 0.120 0.000 0.908 178 V CB 1.672 33.587 31.823 0.153 0.000 1.001 178 V HN 0.963 nan 8.190 nan 0.000 0.431 179 A N 4.078 126.979 122.820 0.135 0.000 2.527 179 A HA 0.953 5.262 4.320 -0.018 0.000 0.293 179 A C -1.482 176.225 177.584 0.206 0.000 1.117 179 A CA -0.655 51.477 52.037 0.159 0.000 0.723 179 A CB 1.673 20.761 19.000 0.148 0.000 1.313 179 A HN 0.726 nan 8.150 nan 0.000 0.411 180 L N 0.958 122.329 121.223 0.246 0.000 2.346 180 L HA 0.599 4.928 4.340 -0.018 0.000 0.274 180 L C -1.042 176.120 176.870 0.487 0.000 1.007 180 L CA -0.479 54.573 54.840 0.353 0.000 0.818 180 L CB 1.819 44.046 42.059 0.280 0.000 1.284 180 L HN 0.605 nan 8.230 nan 0.000 0.424 181 I N 1.619 122.443 120.570 0.423 0.000 2.474 181 I HA 0.255 4.415 4.170 -0.018 0.000 0.294 181 I C -0.352 175.785 176.117 0.033 0.000 1.005 181 I CA -0.456 61.011 61.300 0.278 0.000 1.113 181 I CB 2.213 40.290 38.000 0.129 0.000 1.289 181 I HN 0.535 nan 8.210 nan 0.000 0.436 182 C N 7.790 126.835 119.300 -0.424 0.000 2.394 182 C HA 0.492 4.941 4.460 -0.018 0.000 0.362 182 C C 0.278 174.892 174.990 -0.627 0.000 1.268 182 C CA -0.521 58.002 59.018 -0.824 0.000 1.828 182 C CB -1.147 25.847 27.740 -1.244 0.000 2.442 182 C HN 0.526 nan 8.230 nan 0.000 0.549 183 I N 6.652 126.890 120.570 -0.554 0.000 2.342 183 I HA 0.256 4.415 4.170 -0.018 0.000 0.291 183 I C 0.887 176.711 176.117 -0.488 0.000 1.010 183 I CA 0.099 61.084 61.300 -0.526 0.000 1.308 183 I CB 1.248 39.053 38.000 -0.325 0.000 1.400 183 I HN 0.758 nan 8.210 nan 0.000 0.488 184 S N 3.975 119.321 115.700 -0.590 0.000 2.593 184 S HA 0.121 4.580 4.470 -0.018 0.000 0.269 184 S C 0.070 174.554 174.600 -0.194 0.000 1.334 184 S CA -0.799 57.215 58.200 -0.310 0.000 1.015 184 S CB 1.268 64.346 63.200 -0.204 0.000 0.912 184 S HN 0.621 nan 8.310 nan 0.000 0.541 195 H N 0.123 119.221 119.070 0.046 0.000 2.319 195 H HA -0.063 4.482 4.556 -0.018 0.000 0.297 195 H C 1.566 176.945 175.328 0.085 0.000 1.097 195 H CA 1.743 57.823 56.048 0.053 0.000 1.285 195 H CB 0.274 30.061 29.762 0.041 0.000 1.368 195 H HN 0.158 nan 8.280 nan 0.000 0.495 196 S N -0.579 115.248 115.700 0.212 0.000 2.406 196 S HA -0.080 4.380 4.470 -0.018 0.000 0.228 196 S C 2.311 177.050 174.600 0.231 0.000 1.020 196 S CA 0.658 58.971 58.200 0.189 0.000 0.965 196 S CB -0.264 62.985 63.200 0.082 0.000 0.798 196 S HN 0.601 nan 8.310 nan 0.000 0.488 197 G N 1.582 110.450 108.800 0.113 0.000 2.446 197 G HA2 -0.228 3.722 3.960 -0.018 0.000 0.217 197 G HA3 -0.228 3.722 3.960 -0.018 0.000 0.217 197 G C 1.085 175.858 174.900 -0.211 0.000 1.168 197 G CA 1.122 46.065 45.100 -0.262 0.000 0.771 197 G HN 0.414 nan 8.290 nan 0.000 0.551 198 D N -0.016 120.336 120.400 -0.080 0.000 2.123 198 D HA -0.117 4.513 4.640 -0.018 0.000 0.196 198 D C 1.969 178.233 176.300 -0.060 0.000 0.992 198 D CA 0.606 54.547 54.000 -0.098 0.000 0.833 198 D CB -0.423 40.342 40.800 -0.058 0.000 0.954 198 D HN 0.299 nan 8.370 nan 0.000 0.455 199 F N 1.645 121.546 119.950 -0.081 0.000 2.075 199 F HA -0.178 4.338 4.527 -0.018 0.000 0.297 199 F C 2.283 178.104 175.800 0.035 0.000 1.113 199 F CA 1.734 59.741 58.000 0.013 0.000 1.218 199 F CB -0.404 38.638 39.000 0.070 0.000 0.984 199 F HN -0.049 nan 8.300 nan 0.000 0.472 200 A N 0.767 123.608 122.820 0.035 0.000 1.892 200 A HA -0.232 4.078 4.320 -0.018 0.000 0.218 200 A C 2.286 179.783 177.584 -0.144 0.000 1.188 200 A CA 2.317 54.270 52.037 -0.140 0.000 0.631 200 A CB -1.374 17.510 19.000 -0.194 0.000 0.822 200 A HN 0.531 nan 8.150 nan 0.000 0.447 201 I N -0.623 119.779 120.570 -0.279 0.000 2.179 201 I HA -0.284 3.875 4.170 -0.018 0.000 0.242 201 I C 2.545 178.443 176.117 -0.365 0.000 1.088 201 I CA 1.941 63.002 61.300 -0.399 0.000 1.357 201 I CB -0.271 37.345 38.000 -0.641 0.000 1.051 201 I HN 0.390 nan 8.210 nan 0.000 0.409 202 K N 0.480 120.643 120.400 -0.394 0.000 2.113 202 K HA -0.219 4.090 4.320 -0.018 0.000 0.208 202 K C 0.893 177.096 176.600 -0.662 0.000 1.047 202 K CA 1.763 57.732 56.287 -0.530 0.000 0.928 202 K CB -0.125 31.986 32.500 -0.649 0.000 0.716 202 K HN 0.480 nan 8.250 nan 0.000 0.446 203 H N -0.398 118.500 119.070 -0.285 0.000 2.503 203 H HA 0.106 4.651 4.556 -0.018 0.000 0.296 203 H C 0.932 176.245 175.328 -0.025 0.000 1.097 203 H CA -0.255 55.661 56.048 -0.219 0.000 1.055 203 H CB 0.677 30.136 29.762 -0.506 0.000 1.580 203 H HN 0.262 nan 8.280 nan 0.000 0.546 204 K N -0.201 120.166 120.400 -0.056 0.000 2.218 204 K HA -0.226 4.083 4.320 -0.018 0.000 0.205 204 K C 0.640 177.238 176.600 -0.003 0.000 1.046 204 K CA 1.729 57.995 56.287 -0.036 0.000 0.933 204 K CB -0.236 32.168 32.500 -0.159 0.000 0.728 204 K HN 0.556 nan 8.250 nan 0.000 0.454 205 H N 0.300 119.412 119.070 0.069 0.000 2.521 205 H HA -0.022 4.523 4.556 -0.018 0.000 0.286 205 H C 0.940 176.308 175.328 0.067 0.000 1.034 205 H CA 0.948 57.035 56.048 0.065 0.000 1.278 205 H CB 0.245 30.034 29.762 0.046 0.000 1.386 205 H HN 0.382 nan 8.280 nan 0.000 0.567 206 D N -0.621 119.866 120.400 0.144 0.000 2.423 206 D HA 0.032 4.662 4.640 -0.018 0.000 0.212 206 D C -0.409 175.858 176.300 -0.055 0.000 1.060 206 D CA 0.323 54.330 54.000 0.012 0.000 0.872 206 D CB 0.466 41.249 40.800 -0.028 0.000 1.012 206 D HN 0.108 nan 8.370 nan 0.000 0.503 207 F N 0.776 120.837 119.950 0.185 0.000 2.436 207 F HA 0.158 4.674 4.527 -0.018 0.000 0.340 207 F C 1.441 177.331 175.800 0.150 0.000 1.113 207 F CA -0.940 57.160 58.000 0.166 0.000 1.022 207 F CB 1.861 40.936 39.000 0.125 0.000 1.128 207 F HN -0.322 nan 8.300 nan 0.000 0.466 208 V N -0.138 120.010 119.914 0.390 0.000 3.590 208 V HA 0.638 4.747 4.120 -0.018 0.000 0.265 208 V C 0.600 176.874 176.094 0.299 0.000 1.239 208 V CA 0.663 63.162 62.300 0.332 0.000 1.117 208 V CB -0.222 31.802 31.823 0.335 0.000 0.818 208 V HN 0.774 nan 8.190 nan 0.000 0.451 209 G N -0.796 108.179 108.800 0.293 0.000 2.649 209 G HA2 0.606 4.555 3.960 -0.018 0.000 0.290 209 G HA3 0.606 4.555 3.960 -0.018 0.000 0.290 209 G C -2.180 172.811 174.900 0.152 0.000 1.426 209 G CA -0.664 44.537 45.100 0.169 0.000 0.794 209 G HN 0.118 nan 8.290 nan 0.000 0.483 210 F N 0.367 120.245 119.950 -0.120 0.000 2.576 210 F HA 0.733 5.249 4.527 -0.018 0.000 0.313 210 F C -1.259 174.453 175.800 -0.147 0.000 1.078 210 F CA -0.749 57.108 58.000 -0.238 0.000 0.921 210 F CB 2.721 41.486 39.000 -0.392 0.000 1.232 210 F HN 0.562 nan 8.300 nan 0.000 0.459 211 D N 1.778 121.683 120.400 -0.825 0.000 2.583 211 D HA 0.272 4.901 4.640 -0.018 0.000 0.248 211 D C -2.050 173.960 176.300 -0.483 0.000 1.209 211 D CA -0.217 53.569 54.000 -0.357 0.000 0.848 211 D CB 1.644 42.328 40.800 -0.193 0.000 1.431 211 D HN 0.612 nan 8.370 nan 0.000 0.436 212 H N 0.620 119.623 119.070 -0.112 0.000 2.782 212 H HA 0.629 5.174 4.556 -0.018 0.000 0.347 212 H C -0.764 174.526 175.328 -0.064 0.000 1.038 212 H CA -0.429 55.548 56.048 -0.117 0.000 1.255 212 H CB 1.321 31.119 29.762 0.059 0.000 1.623 212 H HN 0.492 nan 8.280 nan 0.000 0.525 213 G N 1.683 110.138 108.800 -0.575 0.000 3.217 213 G HA2 0.562 4.511 3.960 -0.018 0.000 0.213 213 G HA3 0.562 4.511 3.960 -0.018 0.000 0.213 213 G C 0.294 174.914 174.900 -0.466 0.000 1.294 213 G CA -0.232 44.505 45.100 -0.604 0.000 0.987 213 G HN 1.052 nan 8.290 nan 0.000 0.584 214 G N -0.386 108.227 108.800 -0.312 0.000 2.536 214 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.280 214 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.280 214 G C 0.450 175.326 174.900 -0.041 0.000 1.152 214 G CA 0.463 45.464 45.100 -0.165 0.000 0.970 214 G HN 0.717 nan 8.290 nan 0.000 0.549 215 R N 1.923 122.439 120.500 0.026 0.000 2.288 215 R HA 0.309 4.639 4.340 -0.018 0.000 0.330 215 R C 0.218 176.611 176.300 0.155 0.000 1.069 215 R CA 0.057 56.207 56.100 0.083 0.000 0.941 215 R CB 0.158 30.504 30.300 0.076 0.000 0.998 215 R HN 0.495 nan 8.270 nan 0.000 0.452 216 E N 4.983 125.245 120.200 0.103 0.000 1.944 216 E HA 0.071 4.410 4.350 -0.018 0.000 0.272 216 E C -0.383 176.255 176.600 0.062 0.000 1.195 216 E CA -0.072 56.387 56.400 0.099 0.000 0.926 216 E CB 0.209 29.952 29.700 0.073 0.000 1.051 216 E HN 0.404 nan 8.360 nan 0.000 0.404 217 I N 0.326 120.933 120.570 0.062 0.000 4.236 217 I HA 0.294 4.453 4.170 -0.018 0.000 0.242 217 I C -0.326 175.789 176.117 -0.003 0.000 0.967 217 I CA -0.899 60.416 61.300 0.025 0.000 1.546 217 I CB 0.215 38.227 38.000 0.021 0.000 1.156 217 I HN -0.035 nan 8.210 nan 0.000 0.379 218 D N 1.559 121.938 120.400 -0.036 0.000 2.344 218 D HA 0.371 5.001 4.640 -0.018 0.000 0.253 218 D C 0.500 176.689 176.300 -0.185 0.000 1.255 218 D CA 0.334 54.280 54.000 -0.090 0.000 0.894 218 D CB 0.548 41.295 40.800 -0.087 0.000 1.067 218 D HN 0.456 nan 8.370 nan 0.000 0.492 219 L N 3.063 124.173 121.223 -0.188 0.000 2.607 219 L HA 0.115 4.444 4.340 -0.018 0.000 0.228 219 L C 2.033 178.753 176.870 -0.250 0.000 1.123 219 L CA -0.079 54.608 54.840 -0.254 0.000 0.890 219 L CB 0.068 41.981 42.059 -0.243 0.000 1.103 219 L HN 0.250 nan 8.230 nan 0.000 0.468 220 K N 1.107 121.392 120.400 -0.191 0.000 2.127 220 K HA -0.220 4.089 4.320 -0.018 0.000 0.208 220 K C 1.278 177.779 176.600 -0.165 0.000 1.047 220 K CA 2.072 58.271 56.287 -0.146 0.000 0.927 220 K CB -0.025 32.415 32.500 -0.100 0.000 0.716 220 K HN 0.442 nan 8.250 nan 0.000 0.450 221 D N -1.209 119.037 120.400 -0.257 0.000 2.349 221 D HA -0.089 4.541 4.640 -0.018 0.000 0.224 221 D C 0.929 177.106 176.300 -0.205 0.000 1.029 221 D CA 0.728 54.586 54.000 -0.236 0.000 0.879 221 D CB -0.159 40.491 40.800 -0.249 0.000 0.906 221 D HN 0.268 nan 8.370 nan 0.000 0.528 222 H N 0.187 119.226 119.070 -0.051 0.000 2.551 222 H HA 0.176 4.721 4.556 -0.018 0.000 0.271 222 H C 1.745 177.065 175.328 -0.013 0.000 0.984 222 H CA 0.010 56.072 56.048 0.022 0.000 1.164 222 H CB 0.399 30.191 29.762 0.050 0.000 1.437 222 H HN 0.233 nan 8.280 nan 0.000 0.550 223 K N 1.082 121.451 120.400 -0.053 0.000 2.059 223 K HA -0.193 4.116 4.320 -0.018 0.000 0.212 223 K C 0.905 177.315 176.600 -0.317 0.000 1.050 223 K CA 2.033 58.185 56.287 -0.225 0.000 0.927 223 K CB 0.260 32.682 32.500 -0.130 0.000 0.714 223 K HN 0.099 nan 8.250 nan 0.000 0.447 224 D N 0.020 120.376 120.400 -0.074 0.000 2.137 224 D HA -0.127 4.503 4.640 -0.018 0.000 0.202 224 D C 1.836 178.151 176.300 0.025 0.000 0.970 224 D CA 0.909 54.912 54.000 0.004 0.000 0.837 224 D CB -0.334 40.493 40.800 0.046 0.000 0.981 224 D HN 0.132 nan 8.370 nan 0.000 0.475 225 V N 0.033 119.980 119.914 0.054 0.000 2.343 225 V HA -0.281 3.828 4.120 -0.018 0.000 0.247 225 V C 1.897 177.946 176.094 -0.075 0.000 1.051 225 V CA 1.547 63.849 62.300 0.003 0.000 1.036 225 V CB -0.567 31.287 31.823 0.051 0.000 0.654 225 V HN 0.112 nan 8.190 nan 0.000 0.451 226 Y N 0.955 121.193 120.300 -0.102 0.000 2.165 226 Y HA -0.246 4.293 4.550 -0.018 0.000 0.286 226 Y C 2.507 178.382 175.900 -0.043 0.000 1.155 226 Y CA 2.504 60.556 58.100 -0.080 0.000 1.164 226 Y CB -0.606 37.822 38.460 -0.054 0.000 0.978 226 Y HN 0.524 nan 8.280 nan 0.000 0.513 227 H N -2.715 116.422 119.070 0.111 0.000 2.395 227 H HA -0.128 4.417 4.556 -0.018 0.000 0.299 227 H C 2.505 177.820 175.328 -0.021 0.000 1.070 227 H CA 0.855 56.925 56.048 0.037 0.000 1.356 227 H CB -0.031 29.753 29.762 0.037 0.000 1.401 227 H HN 0.218 nan 8.280 nan 0.000 0.524 228 S N 0.319 116.068 115.700 0.081 0.000 2.348 228 S HA -0.145 4.314 4.470 -0.018 0.000 0.221 228 S C 2.333 176.963 174.600 0.050 0.000 1.033 228 S CA 1.315 59.542 58.200 0.044 0.000 1.010 228 S CB -0.527 62.678 63.200 0.009 0.000 0.891 228 S HN 0.182 nan 8.310 nan 0.000 0.442 229 V N 3.099 122.920 119.914 -0.154 0.000 2.332 229 V HA -0.171 3.938 4.120 -0.018 0.000 0.248 229 V C 2.785 178.797 176.094 -0.136 0.000 1.055 229 V CA 2.286 64.425 62.300 -0.268 0.000 1.038 229 V CB -0.959 30.411 31.823 -0.755 0.000 0.651 229 V HN 0.553 nan 8.190 nan 0.000 0.450 230 R N 0.288 120.722 120.500 -0.109 0.000 2.103 230 R HA -0.239 4.090 4.340 -0.018 0.000 0.242 230 R C 1.960 178.195 176.300 -0.108 0.000 1.142 230 R CA 2.342 58.388 56.100 -0.091 0.000 0.960 230 R CB -0.546 29.749 30.300 -0.007 0.000 0.858 230 R HN 0.486 nan 8.270 nan 0.000 0.439 231 D N 0.016 120.358 120.400 -0.097 0.000 2.190 231 D HA -0.152 4.477 4.640 -0.018 0.000 0.200 231 D C 1.220 177.318 176.300 -0.335 0.000 0.992 231 D CA 1.377 55.255 54.000 -0.204 0.000 0.854 231 D CB -0.357 40.300 40.800 -0.237 0.000 0.936 231 D HN 0.539 nan 8.370 nan 0.000 0.462 232 H N -1.206 117.782 119.070 -0.136 0.000 2.547 232 H HA 0.333 4.878 4.556 -0.018 0.000 0.274 232 H C 1.536 176.780 175.328 -0.141 0.000 1.024 232 H CA 0.576 56.541 56.048 -0.138 0.000 1.155 232 H CB 0.181 29.848 29.762 -0.158 0.000 1.344 232 H HN 0.180 nan 8.280 nan 0.000 0.598 233 G N 0.226 108.963 108.800 -0.105 0.000 2.179 233 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.260 233 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.260 233 G C 0.143 174.916 174.900 -0.212 0.000 0.977 233 G CA -0.050 44.956 45.100 -0.158 0.000 0.641 233 G HN 0.293 nan 8.290 nan 0.000 0.533 234 L N 1.882 123.006 121.223 -0.164 0.000 2.380 234 L HA 0.341 4.670 4.340 -0.018 0.000 0.273 234 L C 1.105 177.779 176.870 -0.326 0.000 1.138 234 L CA -0.718 54.027 54.840 -0.159 0.000 0.832 234 L CB 0.350 42.356 42.059 -0.088 0.000 1.124 234 L HN 0.200 nan 8.230 nan 0.000 0.454 235 H N 3.787 122.622 119.070 -0.391 0.000 2.607 235 H HA 0.370 4.915 4.556 -0.018 0.000 0.367 235 H C -0.385 174.590 175.328 -0.589 0.000 1.181 235 H CA -0.353 55.253 56.048 -0.737 0.000 1.402 235 H CB 1.503 30.243 29.762 -1.704 0.000 1.474 235 H HN 0.370 nan 8.280 nan 0.000 0.596 236 L N 1.723 122.787 121.223 -0.265 0.000 2.325 236 L HA 0.289 4.618 4.340 -0.018 0.000 0.281 236 L C 0.485 177.516 176.870 0.269 0.000 1.004 236 L CA -0.324 54.564 54.840 0.080 0.000 0.823 236 L CB 1.922 44.120 42.059 0.230 0.000 1.236 236 L HN 0.518 nan 8.230 nan 0.000 0.415 237 T N 2.232 117.006 114.554 0.367 0.000 2.916 237 T HA 0.765 5.104 4.350 -0.018 0.000 0.292 237 T C -1.500 173.416 174.700 0.360 0.000 1.064 237 T CA -0.488 61.829 62.100 0.362 0.000 1.011 237 T CB 2.283 71.354 68.868 0.339 0.000 1.152 237 T HN 0.326 nan 8.240 nan 0.000 0.510 238 V N 2.573 122.648 119.914 0.269 0.000 3.000 238 V HA 0.429 4.539 4.120 -0.018 0.000 0.300 238 V C -1.531 174.721 176.094 0.263 0.000 1.251 238 V CA -0.775 61.703 62.300 0.297 0.000 0.972 238 V CB 1.951 33.874 31.823 0.167 0.000 1.065 238 V HN 1.109 nan 8.190 nan 0.000 0.431 239 H N 4.373 123.583 119.070 0.233 0.000 3.026 239 H HA 0.684 5.229 4.556 -0.018 0.000 0.289 239 H C 0.388 175.827 175.328 0.186 0.000 1.022 239 H CA 1.225 57.438 56.048 0.274 0.000 1.477 239 H CB 0.823 30.772 29.762 0.313 0.000 1.510 239 H HN 1.030 nan 8.280 nan 0.000 0.535 240 A N 1.679 124.636 122.820 0.229 0.000 2.577 240 A HA 0.558 4.867 4.320 -0.018 0.000 0.297 240 A C 0.701 178.334 177.584 0.082 0.000 1.060 240 A CA -0.342 51.769 52.037 0.123 0.000 0.697 240 A CB 0.812 19.849 19.000 0.063 0.000 1.281 240 A HN 1.095 nan 8.150 nan 0.000 0.402 241 G N 0.552 109.376 108.800 0.040 0.000 2.160 241 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.244 241 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.244 241 G C 0.490 175.390 174.900 -0.000 0.000 1.022 241 G CA 1.068 46.172 45.100 0.007 0.000 0.741 241 G HN 1.176 nan 8.290 nan 0.000 0.508 242 E N -0.575 119.615 120.200 -0.016 0.000 2.162 242 E HA 0.028 4.367 4.350 -0.018 0.000 0.193 242 E C 0.386 176.899 176.600 -0.146 0.000 0.953 242 E CA 0.128 56.444 56.400 -0.139 0.000 0.849 242 E CB 0.165 29.666 29.700 -0.332 0.000 0.810 242 E HN 0.280 nan 8.360 nan 0.000 0.470 243 D N 0.243 120.591 120.400 -0.086 0.000 2.336 243 D HA 0.134 4.763 4.640 -0.018 0.000 0.249 243 D C 0.475 176.741 176.300 -0.057 0.000 1.213 243 D CA 0.178 54.134 54.000 -0.074 0.000 0.870 243 D CB 1.511 42.287 40.800 -0.040 0.000 1.076 243 D HN 0.227 nan 8.370 nan 0.000 0.483 244 A N 2.999 125.779 122.820 -0.067 0.000 2.015 244 A HA -0.131 4.178 4.320 -0.018 0.000 0.219 244 A C 1.982 179.546 177.584 -0.034 0.000 1.163 244 A CA 1.763 53.768 52.037 -0.054 0.000 0.646 244 A CB -0.610 18.353 19.000 -0.063 0.000 0.806 244 A HN 0.656 nan 8.150 nan 0.000 0.448 245 T N -2.667 111.870 114.554 -0.027 0.000 3.085 245 T HA 0.174 4.513 4.350 -0.018 0.000 0.263 245 T C 0.496 175.191 174.700 -0.009 0.000 1.127 245 T CA -0.012 62.079 62.100 -0.015 0.000 1.103 245 T CB -0.513 68.349 68.868 -0.010 0.000 0.921 245 T HN 0.022 nan 8.240 nan 0.000 0.510 246 L N 3.005 124.222 121.223 -0.010 0.000 2.453 246 L HA 0.291 4.620 4.340 -0.018 0.000 0.272 246 L C -1.241 175.629 176.870 -0.000 0.000 1.182 246 L CA -1.730 53.108 54.840 -0.002 0.000 0.858 246 L CB 0.853 42.912 42.059 0.001 0.000 1.120 246 L HN 0.037 nan 8.230 nan 0.000 0.474 247 P HA 0.012 nan 4.420 nan 0.000 0.231 247 P C -0.817 176.488 177.300 0.009 0.000 1.168 247 P CA 0.551 63.653 63.100 0.004 0.000 0.779 247 P CB 0.292 31.994 31.700 0.003 0.000 0.844 248 N N -1.868 116.842 118.700 0.017 0.000 3.344 248 N HA 0.257 4.987 4.740 -0.018 0.000 0.296 248 N C -0.572 174.966 175.510 0.046 0.000 1.571 248 N CA -0.875 52.194 53.050 0.032 0.000 0.844 248 N CB 0.131 38.637 38.487 0.032 0.000 1.718 248 N HN -0.307 nan 8.380 nan 0.000 0.589 249 L N 0.092 121.368 121.223 0.089 0.000 2.965 249 L HA 0.393 4.722 4.340 -0.018 0.000 0.254 249 L C 0.535 177.514 176.870 0.182 0.000 1.220 249 L CA -0.268 54.632 54.840 0.100 0.000 1.023 249 L CB -0.402 41.710 42.059 0.087 0.000 1.355 249 L HN 0.457 nan 8.230 nan 0.000 0.545 250 N N 0.468 119.264 118.700 0.160 0.000 2.223 250 N HA -0.158 4.571 4.740 -0.018 0.000 0.185 250 N C 2.060 177.645 175.510 0.125 0.000 1.016 250 N CA 1.942 55.097 53.050 0.174 0.000 0.863 250 N CB -0.286 38.241 38.487 0.067 0.000 0.983 250 N HN 0.429 nan 8.380 nan 0.000 0.429 251 T N -0.734 113.857 114.554 0.062 0.000 2.833 251 T HA -0.041 4.298 4.350 -0.018 0.000 0.269 251 T C 2.129 176.835 174.700 0.010 0.000 1.054 251 T CA 0.722 62.836 62.100 0.023 0.000 1.135 251 T CB -0.509 68.370 68.868 0.017 0.000 0.869 251 T HN 0.101 nan 8.240 nan 0.000 0.466 252 L N -1.011 120.208 121.223 -0.006 0.000 2.056 252 L HA 0.033 4.362 4.340 -0.018 0.000 0.207 252 L C 2.709 179.513 176.870 -0.110 0.000 1.078 252 L CA 1.386 56.174 54.840 -0.087 0.000 0.749 252 L CB -0.612 41.347 42.059 -0.166 0.000 0.901 252 L HN 0.173 nan 8.230 nan 0.000 0.433 253 Y N 0.000 120.289 120.300 -0.018 0.000 2.181 253 Y HA -0.253 4.286 4.550 -0.018 0.000 0.288 253 Y C 2.838 178.722 175.900 -0.026 0.000 1.146 253 Y CA 1.750 59.838 58.100 -0.019 0.000 1.164 253 Y CB -0.985 37.464 38.460 -0.019 0.000 0.982 253 Y HN 0.113 nan 8.280 nan 0.000 0.515 254 T N -0.128 114.494 114.554 0.114 0.000 2.652 254 T HA -0.269 4.070 4.350 -0.018 0.000 0.267 254 T C 2.246 176.930 174.700 -0.026 0.000 1.039 254 T CA 1.533 63.647 62.100 0.023 0.000 1.153 254 T CB -0.736 68.120 68.868 -0.020 0.000 0.863 254 T HN 0.455 nan 8.240 nan 0.000 0.428 255 A N 0.810 123.603 122.820 -0.045 0.000 1.908 255 A HA -0.077 4.232 4.320 -0.018 0.000 0.218 255 A C 2.292 179.859 177.584 -0.028 0.000 1.181 255 A CA 1.456 53.451 52.037 -0.070 0.000 0.627 255 A CB -0.764 18.210 19.000 -0.043 0.000 0.818 255 A HN 0.547 nan 8.150 nan 0.000 0.445 256 I N -0.611 119.952 120.570 -0.012 0.000 2.235 256 I HA -0.165 3.994 4.170 -0.018 0.000 0.241 256 I C 2.023 178.159 176.117 0.032 0.000 1.085 256 I CA 1.177 62.479 61.300 0.002 0.000 1.378 256 I CB -0.312 37.670 38.000 -0.030 0.000 1.076 256 I HN 0.286 nan 8.210 nan 0.000 0.415 257 N N 0.430 119.161 118.700 0.052 0.000 2.368 257 N HA 0.097 4.826 4.740 -0.018 0.000 0.176 257 N C 1.809 177.357 175.510 0.064 0.000 1.021 257 N CA 1.103 54.191 53.050 0.063 0.000 0.888 257 N CB 0.336 38.874 38.487 0.085 0.000 0.995 257 N HN 0.324 nan 8.380 nan 0.000 0.437 258 I N 0.321 120.922 120.570 0.052 0.000 2.729 258 I HA 0.022 4.181 4.170 -0.018 0.000 0.256 258 I C 1.806 177.969 176.117 0.077 0.000 1.115 258 I CA 0.360 61.695 61.300 0.058 0.000 1.446 258 I CB 0.050 38.056 38.000 0.009 0.000 1.176 258 I HN -0.086 nan 8.210 nan 0.000 0.446 259 L N 0.145 121.355 121.223 -0.022 0.000 2.240 259 L HA -0.042 4.287 4.340 -0.018 0.000 0.211 259 L C 0.859 177.807 176.870 0.131 0.000 1.106 259 L CA 0.518 55.322 54.840 -0.061 0.000 0.793 259 L CB -0.655 41.198 42.059 -0.342 0.000 0.927 259 L HN 0.473 nan 8.230 nan 0.000 0.446 260 N N 1.294 120.057 118.700 0.105 0.000 2.714 260 N HA -0.164 4.565 4.740 -0.018 0.000 0.252 260 N C 0.068 175.653 175.510 0.124 0.000 1.014 260 N CA 0.146 53.260 53.050 0.107 0.000 0.735 260 N CB -0.409 38.145 38.487 0.111 0.000 0.924 260 N HN 0.234 nan 8.380 nan 0.000 0.540 261 V N -1.682 118.303 119.914 0.119 0.000 2.963 261 V HA 0.081 4.190 4.120 -0.018 0.000 0.306 261 V C 1.383 177.559 176.094 0.136 0.000 1.077 261 V CA 0.296 62.694 62.300 0.162 0.000 1.124 261 V CB 1.309 33.240 31.823 0.179 0.000 0.987 261 V HN 0.270 nan 8.190 nan 0.000 0.487 262 E N 2.212 122.521 120.200 0.181 0.000 2.230 262 E HA 0.139 4.478 4.350 -0.018 0.000 0.192 262 E C 0.382 177.096 176.600 0.189 0.000 0.987 262 E CA 0.612 57.128 56.400 0.193 0.000 0.841 262 E CB 0.298 30.167 29.700 0.282 0.000 0.783 262 E HN 0.766 nan 8.360 nan 0.000 0.481 263 R N -0.297 120.338 120.500 0.226 0.000 2.781 263 R HA 0.569 4.898 4.340 -0.018 0.000 0.269 263 R C -1.065 175.307 176.300 0.121 0.000 1.025 263 R CA -0.715 55.465 56.100 0.132 0.000 0.914 263 R CB 1.585 31.941 30.300 0.094 0.000 1.236 263 R HN -0.130 nan 8.270 nan 0.000 0.465 264 I N 0.499 121.105 120.570 0.059 0.000 2.466 264 I HA 0.342 4.501 4.170 -0.018 0.000 0.289 264 I C 0.371 176.500 176.117 0.020 0.000 1.026 264 I CA -0.780 60.551 61.300 0.053 0.000 1.078 264 I CB 2.264 40.281 38.000 0.028 0.000 1.249 264 I HN 0.747 nan 8.210 nan 0.000 0.429 265 G N 4.345 113.155 108.800 0.016 0.000 2.354 265 G HA2 0.309 4.258 3.960 -0.018 0.000 0.266 265 G HA3 0.309 4.258 3.960 -0.018 0.000 0.266 265 G C 0.370 175.208 174.900 -0.104 0.000 1.242 265 G CA 0.393 45.435 45.100 -0.096 0.000 0.923 265 G HN 0.952 nan 8.290 nan 0.000 0.476 266 H N 2.109 121.073 119.070 -0.176 0.000 2.951 266 H HA -0.324 4.221 4.556 -0.018 0.000 0.089 266 H C 2.227 177.523 175.328 -0.052 0.000 0.614 266 H CA 2.018 57.996 56.048 -0.118 0.000 1.649 266 H CB -1.477 28.233 29.762 -0.086 0.000 1.877 266 H HN 1.951 nan 8.280 nan 0.000 0.918 267 G N 1.770 110.636 108.800 0.111 0.000 2.166 267 G HA2 -0.346 3.603 3.960 -0.018 0.000 0.260 267 G HA3 -0.346 3.603 3.960 -0.018 0.000 0.260 267 G C 1.197 176.107 174.900 0.017 0.000 0.986 267 G CA 1.673 46.794 45.100 0.036 0.000 0.683 267 G HN 0.922 nan 8.290 nan 0.000 0.527 268 I N -2.529 118.059 120.570 0.031 0.000 2.454 268 I HA 0.023 4.182 4.170 -0.018 0.000 0.254 268 I C 2.398 178.494 176.117 -0.035 0.000 1.156 268 I CA 1.521 62.821 61.300 -0.000 0.000 1.433 268 I CB -0.409 37.559 38.000 -0.054 0.000 1.082 268 I HN 0.169 nan 8.210 nan 0.000 0.432 269 R N 1.058 121.534 120.500 -0.040 0.000 2.280 269 R HA 0.050 4.379 4.340 -0.018 0.000 0.207 269 R C 2.239 178.511 176.300 -0.047 0.000 1.043 269 R CA 0.675 56.747 56.100 -0.046 0.000 1.006 269 R CB -0.301 29.974 30.300 -0.041 0.000 0.885 269 R HN 0.316 nan 8.270 nan 0.000 0.467 270 V N 1.419 121.302 119.914 -0.052 0.000 2.439 270 V HA -0.326 3.784 4.120 -0.018 0.000 0.253 270 V C 2.467 178.533 176.094 -0.047 0.000 1.074 270 V CA 2.333 64.592 62.300 -0.068 0.000 1.076 270 V CB -0.636 31.147 31.823 -0.067 0.000 0.664 270 V HN 0.485 nan 8.190 nan 0.000 0.461 271 S N 0.025 115.708 115.700 -0.028 0.000 2.442 271 S HA -0.227 4.233 4.470 -0.018 0.000 0.236 271 S C 1.553 176.143 174.600 -0.017 0.000 1.007 271 S CA 1.619 59.810 58.200 -0.015 0.000 0.965 271 S CB -0.475 62.723 63.200 -0.003 0.000 0.773 271 S HN 0.785 nan 8.310 nan 0.000 0.504 272 E N 0.863 121.050 120.200 -0.022 0.000 2.489 272 E HA 0.197 4.537 4.350 -0.018 0.000 0.193 272 E C 0.104 176.702 176.600 -0.004 0.000 1.057 272 E CA 0.056 56.448 56.400 -0.013 0.000 0.866 272 E CB 0.335 30.026 29.700 -0.014 0.000 0.916 272 E HN 0.416 nan 8.360 nan 0.000 0.500 273 S N 0.388 116.082 115.700 -0.010 0.000 2.733 273 S HA 0.116 4.575 4.470 -0.018 0.000 0.294 273 S C -0.140 174.457 174.600 -0.006 0.000 1.149 273 S CA -0.784 57.418 58.200 0.004 0.000 1.034 273 S CB 1.042 64.251 63.200 0.013 0.000 1.015 273 S HN -0.106 nan 8.310 nan 0.000 0.486 274 D N 3.163 123.566 120.400 0.005 0.000 2.178 274 D HA -0.098 4.531 4.640 -0.018 0.000 0.201 274 D C 1.600 177.902 176.300 0.003 0.000 0.980 274 D CA 1.119 55.118 54.000 -0.001 0.000 0.842 274 D CB 0.058 40.860 40.800 0.003 0.000 0.948 274 D HN 0.859 nan 8.370 nan 0.000 0.472 275 E N 0.364 120.580 120.200 0.027 0.000 2.051 275 E HA -0.146 4.193 4.350 -0.018 0.000 0.192 275 E C 2.213 178.820 176.600 0.011 0.000 0.991 275 E CA 0.619 57.049 56.400 0.051 0.000 0.799 275 E CB -0.098 29.676 29.700 0.124 0.000 0.748 275 E HN 0.201 nan 8.360 nan 0.000 0.449 276 L N 0.655 121.849 121.223 -0.047 0.000 2.017 276 L HA -0.203 4.126 4.340 -0.018 0.000 0.208 276 L C 2.578 179.384 176.870 -0.106 0.000 1.073 276 L CA 0.988 55.730 54.840 -0.163 0.000 0.745 276 L CB -0.367 41.538 42.059 -0.257 0.000 0.894 276 L HN 0.294 nan 8.230 nan 0.000 0.432 277 I N -0.198 120.329 120.570 -0.071 0.000 2.185 277 I HA -0.316 3.843 4.170 -0.018 0.000 0.246 277 I C 2.395 178.476 176.117 -0.059 0.000 1.088 277 I CA 1.305 62.569 61.300 -0.060 0.000 1.347 277 I CB -0.294 37.682 38.000 -0.041 0.000 1.041 277 I HN 0.358 nan 8.210 nan 0.000 0.415 278 E N 0.096 120.270 120.200 -0.043 0.000 2.230 278 E HA -0.094 4.245 4.350 -0.018 0.000 0.192 278 E C 2.019 178.597 176.600 -0.036 0.000 0.987 278 E CA 0.603 56.982 56.400 -0.036 0.000 0.841 278 E CB -0.327 29.362 29.700 -0.018 0.000 0.783 278 E HN 0.368 nan 8.360 nan 0.000 0.481 279 L N 0.854 122.055 121.223 -0.037 0.000 2.044 279 L HA -0.088 4.241 4.340 -0.018 0.000 0.205 279 L C 2.230 179.068 176.870 -0.053 0.000 1.075 279 L CA 1.131 55.952 54.840 -0.032 0.000 0.747 279 L CB -0.472 41.573 42.059 -0.023 0.000 0.903 279 L HN -0.132 nan 8.230 nan 0.000 0.435 280 V N 0.057 119.925 119.914 -0.077 0.000 2.282 280 V HA -0.376 3.733 4.120 -0.018 0.000 0.249 280 V C 2.636 178.676 176.094 -0.088 0.000 1.057 280 V CA 2.353 64.603 62.300 -0.083 0.000 1.032 280 V CB -0.714 31.052 31.823 -0.095 0.000 0.645 280 V HN 0.473 nan 8.190 nan 0.000 0.447 281 K N -0.024 120.321 120.400 -0.092 0.000 2.025 281 K HA -0.214 4.095 4.320 -0.018 0.000 0.207 281 K C 2.275 178.827 176.600 -0.081 0.000 1.049 281 K CA 1.732 57.956 56.287 -0.104 0.000 0.933 281 K CB -0.270 32.172 32.500 -0.098 0.000 0.714 281 K HN 0.434 nan 8.250 nan 0.000 0.438 282 K N 1.451 121.817 120.400 -0.056 0.000 2.063 282 K HA -0.168 4.141 4.320 -0.018 0.000 0.208 282 K C 1.661 178.240 176.600 -0.035 0.000 1.048 282 K CA 1.479 57.743 56.287 -0.038 0.000 0.928 282 K CB 0.120 32.605 32.500 -0.024 0.000 0.713 282 K HN -0.096 nan 8.250 nan 0.000 0.442 283 K N 0.710 121.088 120.400 -0.036 0.000 2.439 283 K HA -0.124 4.186 4.320 -0.018 0.000 0.197 283 K C 0.035 176.613 176.600 -0.037 0.000 1.041 283 K CA 1.025 57.295 56.287 -0.028 0.000 0.970 283 K CB -0.316 32.171 32.500 -0.020 0.000 0.773 283 K HN 0.360 nan 8.250 nan 0.000 0.479 284 D N 0.589 120.949 120.400 -0.066 0.000 2.689 284 D HA -0.182 4.447 4.640 -0.018 0.000 0.237 284 D C -0.832 175.416 176.300 -0.086 0.000 1.148 284 D CA 0.361 54.305 54.000 -0.095 0.000 0.656 284 D CB -1.352 39.404 40.800 -0.074 0.000 1.050 284 D HN 0.205 nan 8.370 nan 0.000 0.426 285 I N 0.389 120.911 120.570 -0.081 0.000 2.440 285 I HA 0.323 4.482 4.170 -0.018 0.000 0.294 285 I C 0.770 176.828 176.117 -0.098 0.000 0.995 285 I CA -0.930 60.337 61.300 -0.056 0.000 1.306 285 I CB 1.349 39.330 38.000 -0.032 0.000 1.407 285 I HN 0.148 nan 8.210 nan 0.000 0.501 286 L N 6.715 127.895 121.223 -0.073 0.000 2.325 286 L HA 0.553 4.882 4.340 -0.018 0.000 0.278 286 L C -1.176 175.663 176.870 -0.051 0.000 1.023 286 L CA -0.551 54.234 54.840 -0.092 0.000 0.811 286 L CB 1.277 43.286 42.059 -0.085 0.000 1.249 286 L HN 0.468 nan 8.230 nan 0.000 0.431 287 L N 4.488 125.684 121.223 -0.046 0.000 2.280 287 L HA 0.391 4.720 4.340 -0.018 0.000 0.287 287 L C -0.309 176.541 176.870 -0.034 0.000 1.023 287 L CA -0.510 54.312 54.840 -0.029 0.000 0.819 287 L CB 1.375 43.425 42.059 -0.014 0.000 1.212 287 L HN 0.640 nan 8.230 nan 0.000 0.420 288 E N 3.402 123.563 120.200 -0.065 0.000 1.865 288 E HA 0.183 4.522 4.350 -0.018 0.000 0.269 288 E C -0.653 175.811 176.600 -0.228 0.000 1.177 288 E CA -0.299 56.033 56.400 -0.113 0.000 0.932 288 E CB 0.774 30.441 29.700 -0.056 0.000 1.066 288 E HN 0.274 nan 8.360 nan 0.000 0.405 289 V N 2.698 122.519 119.914 -0.154 0.000 2.509 289 V HA 0.100 4.209 4.120 -0.018 0.000 0.284 289 V C 0.077 176.047 176.094 -0.206 0.000 1.047 289 V CA -0.711 61.508 62.300 -0.135 0.000 0.952 289 V CB 1.361 33.150 31.823 -0.058 0.000 0.988 289 V HN 0.778 nan 8.190 nan 0.000 0.469 290 C N 6.702 125.905 119.300 -0.162 0.000 2.816 290 C HA 0.332 4.781 4.460 -0.018 0.000 0.255 290 C C -1.113 173.842 174.990 -0.058 0.000 1.141 290 C CA -0.873 58.063 59.018 -0.137 0.000 1.554 290 C CB 0.395 28.034 27.740 -0.168 0.000 1.778 290 C HN 0.711 nan 8.230 nan 0.000 0.429 291 P HA -0.141 nan 4.420 nan 0.000 0.213 291 P C 1.574 178.806 177.300 -0.115 0.000 1.170 291 P CA 1.654 64.613 63.100 -0.236 0.000 0.902 291 P CB 0.232 31.717 31.700 -0.359 0.000 0.789 292 I N -1.231 119.252 120.570 -0.146 0.000 2.252 292 I HA -0.214 3.945 4.170 -0.018 0.000 0.245 292 I C 2.538 178.407 176.117 -0.414 0.000 1.102 292 I CA 1.459 62.637 61.300 -0.205 0.000 1.385 292 I CB -0.812 37.102 38.000 -0.144 0.000 1.064 292 I HN 0.038 nan 8.210 nan 0.000 0.414 293 S N 1.364 116.801 115.700 -0.437 0.000 2.368 293 S HA -0.297 4.162 4.470 -0.018 0.000 0.226 293 S C 1.716 176.125 174.600 -0.318 0.000 1.044 293 S CA 2.500 60.369 58.200 -0.551 0.000 1.062 293 S CB -0.607 62.592 63.200 -0.003 0.000 0.931 293 S HN 0.497 nan 8.310 nan 0.000 0.440 294 N N 0.305 118.936 118.700 -0.116 0.000 2.166 294 N HA -0.094 4.635 4.740 -0.018 0.000 0.186 294 N C 1.754 177.207 175.510 -0.096 0.000 1.019 294 N CA 1.311 54.316 53.050 -0.075 0.000 0.856 294 N CB -0.243 38.285 38.487 0.068 0.000 0.993 294 N HN 0.306 nan 8.380 nan 0.000 0.426 295 L N 1.168 122.340 121.223 -0.085 0.000 2.027 295 L HA -0.030 4.299 4.340 -0.018 0.000 0.206 295 L C 1.787 178.603 176.870 -0.090 0.000 1.074 295 L CA 1.400 56.191 54.840 -0.082 0.000 0.745 295 L CB -0.369 41.639 42.059 -0.085 0.000 0.898 295 L HN 0.167 nan 8.230 nan 0.000 0.433 296 L N -0.813 120.320 121.223 -0.149 0.000 2.201 296 L HA -0.142 4.187 4.340 -0.018 0.000 0.212 296 L C 1.789 178.772 176.870 0.188 0.000 1.105 296 L CA 0.716 55.542 54.840 -0.023 0.000 0.775 296 L CB -0.329 41.679 42.059 -0.086 0.000 0.913 296 L HN 0.295 nan 8.230 nan 0.000 0.440 297 L N -0.657 120.577 121.223 0.019 0.000 2.653 297 L HA 0.160 4.489 4.340 -0.018 0.000 0.231 297 L C 0.156 177.022 176.870 -0.007 0.000 1.153 297 L CA -0.180 54.671 54.840 0.018 0.000 0.933 297 L CB -0.450 41.492 42.059 -0.195 0.000 1.175 297 L HN 0.334 nan 8.230 nan 0.000 0.473 298 N N 0.978 119.672 118.700 -0.011 0.000 2.725 298 N HA -0.202 4.527 4.740 -0.018 0.000 0.249 298 N C 0.439 175.914 175.510 -0.057 0.000 1.103 298 N CA 0.647 53.683 53.050 -0.024 0.000 0.707 298 N CB -1.344 37.148 38.487 0.008 0.000 1.043 298 N HN 0.460 nan 8.380 nan 0.000 0.553 299 N N 0.107 118.751 118.700 -0.093 0.000 2.398 299 N HA 0.044 4.774 4.740 -0.018 0.000 0.188 299 N C 0.726 176.154 175.510 -0.137 0.000 1.122 299 N CA 0.580 53.559 53.050 -0.119 0.000 0.866 299 N CB 0.727 39.116 38.487 -0.164 0.000 0.970 299 N HN 0.461 nan 8.380 nan 0.000 0.462 300 V N -2.801 117.039 119.914 -0.124 0.000 3.078 300 V HA 0.430 4.539 4.120 -0.018 0.000 0.311 300 V C 0.683 176.731 176.094 -0.077 0.000 1.138 300 V CA -0.962 61.259 62.300 -0.133 0.000 1.007 300 V CB 2.442 34.148 31.823 -0.195 0.000 1.045 300 V HN -0.216 nan 8.190 nan 0.000 0.432 301 K N 1.682 122.045 120.400 -0.062 0.000 2.243 301 K HA 0.241 4.550 4.320 -0.018 0.000 0.201 301 K C 0.579 177.157 176.600 -0.038 0.000 1.051 301 K CA 1.310 57.572 56.287 -0.041 0.000 0.970 301 K CB 0.123 32.604 32.500 -0.031 0.000 0.755 301 K HN 1.030 nan 8.250 nan 0.000 0.465 302 S N -1.178 114.499 115.700 -0.039 0.000 2.615 302 S HA 0.228 4.687 4.470 -0.018 0.000 0.268 302 S C 0.321 174.895 174.600 -0.044 0.000 1.146 302 S CA -0.852 57.319 58.200 -0.049 0.000 0.818 302 S CB 1.049 64.228 63.200 -0.036 0.000 1.111 302 S HN -0.070 nan 8.310 nan 0.000 0.465 303 M N 1.415 120.949 119.600 -0.111 0.000 2.132 303 M HA 0.100 4.569 4.480 -0.018 0.000 0.263 303 M C 1.146 177.452 176.300 0.011 0.000 1.065 303 M CA 2.003 57.247 55.300 -0.093 0.000 1.122 303 M CB -1.356 31.037 32.600 -0.345 0.000 1.365 303 M HN 0.869 nan 8.290 nan 0.000 0.411 304 D N -0.999 119.396 120.400 -0.009 0.000 2.263 304 D HA -0.100 4.529 4.640 -0.018 0.000 0.208 304 D C 1.115 177.453 176.300 0.063 0.000 0.971 304 D CA 1.704 55.750 54.000 0.077 0.000 0.867 304 D CB 0.042 40.895 40.800 0.089 0.000 0.929 304 D HN 0.564 nan 8.370 nan 0.000 0.492 305 T N -2.555 112.025 114.554 0.043 0.000 3.214 305 T HA 0.009 4.348 4.350 -0.018 0.000 0.264 305 T C 0.407 175.139 174.700 0.053 0.000 1.012 305 T CA -0.601 61.523 62.100 0.039 0.000 0.901 305 T CB -0.169 68.702 68.868 0.005 0.000 1.070 305 T HN 0.077 nan 8.240 nan 0.000 0.561 306 H N 2.852 121.925 119.070 0.005 0.000 2.886 306 H HA 0.173 4.719 4.556 -0.017 0.000 0.329 306 H C -1.830 173.518 175.328 0.033 0.000 1.044 306 H CA -1.594 54.458 56.048 0.007 0.000 1.456 306 H CB 1.723 31.485 29.762 0.001 0.000 1.464 306 H HN 0.036 nan 8.280 nan 0.000 0.573 307 P HA -0.128 nan 4.420 nan 0.000 0.226 307 P C 1.831 179.273 177.300 0.236 0.000 1.146 307 P CA 0.653 63.802 63.100 0.082 0.000 0.773 307 P CB 0.065 31.739 31.700 -0.043 0.000 0.772 308 I N -0.650 120.208 120.570 0.478 0.000 2.335 308 I HA -0.288 3.871 4.170 -0.018 0.000 0.251 308 I C 2.392 178.730 176.117 0.368 0.000 1.129 308 I CA 1.384 62.888 61.300 0.340 0.000 1.402 308 I CB 0.040 38.133 38.000 0.156 0.000 1.069 308 I HN -0.159 nan 8.210 nan 0.000 0.424 309 R N 1.557 122.244 120.500 0.312 0.000 2.062 309 R HA -0.228 4.101 4.340 -0.018 0.000 0.231 309 R C 2.390 178.778 176.300 0.146 0.000 1.136 309 R CA 2.035 58.243 56.100 0.179 0.000 0.948 309 R CB -0.588 29.761 30.300 0.082 0.000 0.845 309 R HN 0.238 nan 8.270 nan 0.000 0.430 310 K N 0.102 120.572 120.400 0.117 0.000 2.074 310 K HA -0.175 4.134 4.320 -0.018 0.000 0.209 310 K C 2.017 178.672 176.600 0.092 0.000 1.048 310 K CA 1.903 58.238 56.287 0.080 0.000 0.926 310 K CB -0.213 32.319 32.500 0.054 0.000 0.713 310 K HN 0.248 nan 8.250 nan 0.000 0.444 311 L N -0.237 121.063 121.223 0.128 0.000 2.027 311 L HA -0.187 4.142 4.340 -0.018 0.000 0.206 311 L C 2.524 179.466 176.870 0.121 0.000 1.074 311 L CA 1.365 56.267 54.840 0.105 0.000 0.745 311 L CB -0.584 41.544 42.059 0.114 0.000 0.898 311 L HN 0.246 nan 8.230 nan 0.000 0.433 312 Y N 1.083 121.462 120.300 0.132 0.000 2.114 312 Y HA -0.311 4.230 4.550 -0.016 0.000 0.284 312 Y C 2.290 178.255 175.900 0.108 0.000 1.143 312 Y CA 1.937 60.147 58.100 0.182 0.000 1.135 312 Y CB -0.198 38.401 38.460 0.231 0.000 0.980 312 Y HN 0.193 nan 8.280 nan 0.000 0.499 313 D N 0.064 120.555 120.400 0.153 0.000 2.178 313 D HA -0.152 4.477 4.640 -0.018 0.000 0.201 313 D C 2.082 178.367 176.300 -0.024 0.000 0.980 313 D CA 1.377 55.413 54.000 0.060 0.000 0.842 313 D CB -0.517 40.322 40.800 0.067 0.000 0.948 313 D HN 0.475 nan 8.370 nan 0.000 0.472 314 A N -0.523 122.285 122.820 -0.020 0.000 2.209 314 A HA 0.307 4.616 4.320 -0.018 0.000 0.212 314 A C 1.861 179.399 177.584 -0.076 0.000 1.158 314 A CA 1.448 53.462 52.037 -0.038 0.000 0.742 314 A CB -0.276 18.711 19.000 -0.022 0.000 0.790 314 A HN 0.299 nan 8.150 nan 0.000 0.472 315 G N -2.124 106.599 108.800 -0.129 0.000 2.176 315 G HA2 -0.190 3.760 3.960 -0.018 0.000 0.232 315 G HA3 -0.190 3.760 3.960 -0.018 0.000 0.232 315 G C 0.157 174.925 174.900 -0.221 0.000 0.986 315 G CA 0.017 45.025 45.100 -0.154 0.000 0.643 315 G HN 0.792 nan 8.290 nan 0.000 0.522 316 V N 1.640 121.435 119.914 -0.197 0.000 2.555 316 V HA 0.260 4.369 4.120 -0.018 0.000 0.286 316 V C 1.028 176.893 176.094 -0.382 0.000 1.044 316 V CA -0.099 62.065 62.300 -0.227 0.000 1.026 316 V CB 1.257 33.015 31.823 -0.110 0.000 0.981 316 V HN 0.315 nan 8.190 nan 0.000 0.480 317 K N 4.147 124.204 120.400 -0.572 0.000 2.383 317 K HA 0.414 4.723 4.320 -0.018 0.000 0.286 317 K C -0.354 176.106 176.600 -0.233 0.000 1.051 317 K CA -0.069 55.720 56.287 -0.829 0.000 0.974 317 K CB 0.842 32.777 32.500 -0.942 0.000 0.968 317 K HN 0.657 nan 8.250 nan 0.000 0.475 318 V N -0.699 119.275 119.914 0.099 0.000 3.007 318 V HA 0.727 4.836 4.120 -0.018 0.000 0.311 318 V C -0.501 175.766 176.094 0.288 0.000 1.120 318 V CA -0.907 61.507 62.300 0.190 0.000 0.980 318 V CB 1.923 33.880 31.823 0.222 0.000 1.033 318 V HN 0.791 nan 8.190 nan 0.000 0.429 319 S N 1.373 117.143 115.700 0.118 0.000 2.627 319 S HA 0.874 5.333 4.470 -0.018 0.000 0.283 319 S C -0.935 173.624 174.600 -0.069 0.000 1.127 319 S CA -0.709 57.529 58.200 0.064 0.000 0.863 319 S CB 1.873 65.106 63.200 0.054 0.000 1.121 319 S HN 1.334 nan 8.310 nan 0.000 0.479 320 V N 2.867 122.697 119.914 -0.140 0.000 2.427 320 V HA 0.594 4.703 4.120 -0.018 0.000 0.286 320 V C -0.289 175.716 176.094 -0.149 0.000 1.034 320 V CA -0.608 61.528 62.300 -0.274 0.000 0.893 320 V CB 0.974 32.409 31.823 -0.648 0.000 0.982 320 V HN 0.926 nan 8.190 nan 0.000 0.452 321 N N 1.748 120.363 118.700 -0.141 0.000 2.416 321 N HA 0.296 5.025 4.740 -0.018 0.000 0.276 321 N C 0.514 176.010 175.510 -0.024 0.000 1.261 321 N CA -0.158 52.859 53.050 -0.056 0.000 0.790 321 N CB 2.374 40.823 38.487 -0.064 0.000 1.554 321 N HN 0.633 nan 8.380 nan 0.000 0.481 322 S N -0.643 115.096 115.700 0.065 0.000 2.492 322 S HA 0.050 4.509 4.470 -0.018 0.000 0.218 322 S C 0.671 175.413 174.600 0.237 0.000 1.016 322 S CA 0.866 59.144 58.200 0.130 0.000 0.916 322 S CB 0.390 63.682 63.200 0.152 0.000 0.791 322 S HN 0.685 nan 8.310 nan 0.000 0.513 323 D N 1.729 122.294 120.400 0.275 0.000 4.365 323 D HA -0.180 4.449 4.640 -0.018 0.000 0.198 323 D C -1.016 175.536 176.300 0.420 0.000 0.997 323 D CA 2.251 56.515 54.000 0.440 0.000 2.182 323 D CB -1.542 39.502 40.800 0.407 0.000 1.147 323 D HN 0.551 nan 8.370 nan 0.000 0.409 324 D N -0.074 120.495 120.400 0.282 0.000 2.552 324 D HA 0.261 4.890 4.640 -0.018 0.000 0.285 324 D C -2.100 174.139 176.300 -0.101 0.000 1.206 324 D CA -0.972 53.010 54.000 -0.029 0.000 0.826 324 D CB 1.628 42.182 40.800 -0.409 0.000 1.179 324 D HN 0.170 nan 8.370 nan 0.000 0.508 325 P HA -0.156 nan 4.420 nan 0.000 0.216 325 P C 1.664 178.837 177.300 -0.212 0.000 1.150 325 P CA 1.164 64.270 63.100 0.009 0.000 0.843 325 P CB 0.425 32.169 31.700 0.073 0.000 0.787 326 G N -1.262 107.154 108.800 -0.641 0.000 2.403 326 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.216 326 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.216 326 G C 1.382 175.855 174.900 -0.712 0.000 1.154 326 G CA 0.621 44.895 45.100 -1.377 0.000 0.784 326 G HN 0.085 nan 8.290 nan 0.000 0.538 327 M N 0.247 119.528 119.600 -0.532 0.000 2.159 327 M HA 0.124 4.593 4.480 -0.018 0.000 0.263 327 M C 1.687 177.977 176.300 -0.017 0.000 1.063 327 M CA 0.828 55.964 55.300 -0.274 0.000 1.110 327 M CB -0.958 31.371 32.600 -0.453 0.000 1.374 327 M HN 0.224 nan 8.290 nan 0.000 0.411 328 F N -0.420 119.600 119.950 0.117 0.000 2.695 328 F HA 0.327 4.843 4.527 -0.019 0.000 0.303 328 F C 1.012 176.871 175.800 0.098 0.000 1.091 328 F CA -0.886 57.204 58.000 0.150 0.000 1.300 328 F CB -0.873 38.209 39.000 0.136 0.000 1.071 328 F HN -0.047 nan 8.300 nan 0.000 0.578 329 L N 1.028 122.367 121.223 0.194 0.000 4.060 329 L HA -0.301 4.028 4.340 -0.018 0.000 0.467 329 L C -0.503 176.473 176.870 0.175 0.000 1.157 329 L CA 0.439 55.372 54.840 0.155 0.000 0.719 329 L CB -2.106 40.044 42.059 0.151 0.000 1.606 329 L HN 0.114 nan 8.230 nan 0.000 0.822 330 S N -0.622 115.198 115.700 0.200 0.000 2.720 330 S HA 0.417 4.876 4.470 -0.018 0.000 0.278 330 S C -0.097 174.619 174.600 0.194 0.000 1.172 330 S CA -0.845 57.474 58.200 0.198 0.000 1.019 330 S CB 2.151 65.472 63.200 0.201 0.000 1.049 330 S HN 0.358 nan 8.310 nan 0.000 0.483 331 N N 0.911 119.721 118.700 0.183 0.000 2.514 331 N HA 0.414 5.143 4.740 -0.018 0.000 0.299 331 N C 1.237 176.833 175.510 0.143 0.000 1.292 331 N CA -0.644 52.508 53.050 0.170 0.000 0.963 331 N CB 0.375 38.969 38.487 0.179 0.000 1.124 331 N HN 0.495 nan 8.380 nan 0.000 0.580 332 I N 1.407 122.043 120.570 0.110 0.000 2.202 332 I HA -0.139 4.020 4.170 -0.018 0.000 0.242 332 I C 1.612 177.771 176.117 0.069 0.000 1.091 332 I CA 1.340 62.690 61.300 0.083 0.000 1.368 332 I CB -0.620 37.410 38.000 0.050 0.000 1.058 332 I HN 0.431 nan 8.210 nan 0.000 0.410 333 N N 1.011 119.686 118.700 -0.042 0.000 2.205 333 N HA -0.185 4.544 4.740 -0.018 0.000 0.186 333 N C 1.422 176.920 175.510 -0.019 0.000 1.015 333 N CA 1.495 54.417 53.050 -0.212 0.000 0.862 333 N CB -0.574 37.538 38.487 -0.625 0.000 0.986 333 N HN 0.429 nan 8.380 nan 0.000 0.429 334 D N 0.783 121.286 120.400 0.171 0.000 2.182 334 D HA -0.099 4.530 4.640 -0.018 0.000 0.201 334 D C 1.462 177.804 176.300 0.071 0.000 0.986 334 D CA 0.674 54.794 54.000 0.200 0.000 0.847 334 D CB -0.259 40.664 40.800 0.204 0.000 0.942 334 D HN 0.364 nan 8.370 nan 0.000 0.467 335 N N -0.248 118.455 118.700 0.005 0.000 2.171 335 N HA -0.124 4.606 4.740 -0.018 0.000 0.184 335 N C 1.864 177.199 175.510 -0.291 0.000 1.021 335 N CA 0.557 53.537 53.050 -0.118 0.000 0.854 335 N CB -0.225 38.178 38.487 -0.140 0.000 0.994 335 N HN 0.260 nan 8.380 nan 0.000 0.426 336 Y N 1.852 121.814 120.300 -0.563 0.000 2.114 336 Y HA -0.235 4.304 4.550 -0.018 0.000 0.282 336 Y C 2.657 178.031 175.900 -0.877 0.000 1.165 336 Y CA 1.565 59.009 58.100 -1.092 0.000 1.148 336 Y CB -0.571 36.850 38.460 -1.732 0.000 0.972 336 Y HN 0.119 nan 8.280 nan 0.000 0.504 337 E N 0.572 120.538 120.200 -0.390 0.000 2.058 337 E HA -0.197 4.143 4.350 -0.018 0.000 0.194 337 E C 2.009 178.749 176.600 0.232 0.000 0.997 337 E CA 1.650 58.149 56.400 0.165 0.000 0.801 337 E CB -0.073 29.882 29.700 0.426 0.000 0.746 337 E HN 0.090 nan 8.360 nan 0.000 0.450 338 K N 0.261 120.750 120.400 0.149 0.000 2.032 338 K HA -0.141 4.168 4.320 -0.018 0.000 0.209 338 K C 2.314 179.052 176.600 0.229 0.000 1.048 338 K CA 1.367 57.797 56.287 0.237 0.000 0.927 338 K CB -0.676 31.884 32.500 0.099 0.000 0.712 338 K HN 0.306 nan 8.250 nan 0.000 0.441 339 L N -0.357 120.904 121.223 0.063 0.000 2.046 339 L HA -0.211 4.118 4.340 -0.018 0.000 0.208 339 L C 2.593 179.624 176.870 0.268 0.000 1.077 339 L CA 1.356 56.239 54.840 0.072 0.000 0.747 339 L CB -0.593 41.319 42.059 -0.245 0.000 0.896 339 L HN 0.127 nan 8.230 nan 0.000 0.432 340 Y N 0.706 121.131 120.300 0.209 0.000 2.145 340 Y HA -0.262 4.279 4.550 -0.015 0.000 0.286 340 Y C 2.533 178.531 175.900 0.164 0.000 1.145 340 Y CA 1.514 59.773 58.100 0.266 0.000 1.148 340 Y CB 0.013 38.766 38.460 0.488 0.000 0.981 340 Y HN -0.038 nan 8.280 nan 0.000 0.507 341 I N -0.244 120.401 120.570 0.124 0.000 2.202 341 I HA -0.291 3.868 4.170 -0.018 0.000 0.242 341 I C 1.901 177.818 176.117 -0.333 0.000 1.091 341 I CA 1.864 63.052 61.300 -0.187 0.000 1.368 341 I CB -1.244 36.569 38.000 -0.312 0.000 1.058 341 I HN 0.439 nan 8.210 nan 0.000 0.410 342 H N -1.013 118.072 119.070 0.026 0.000 2.750 342 H HA 0.319 4.865 4.556 -0.016 0.000 0.263 342 H C 1.302 176.639 175.328 0.015 0.000 0.964 342 H CA 0.355 56.415 56.048 0.020 0.000 1.205 342 H CB 1.218 31.004 29.762 0.040 0.000 1.454 342 H HN 0.240 nan 8.280 nan 0.000 0.503 343 L N 0.443 121.748 121.223 0.137 0.000 3.298 343 L HA 0.130 4.459 4.340 -0.018 0.000 0.296 343 L C 0.284 177.123 176.870 -0.051 0.000 1.237 343 L CA -0.148 54.759 54.840 0.111 0.000 1.038 343 L CB 0.494 42.719 42.059 0.277 0.000 1.423 343 L HN 0.049 nan 8.230 nan 0.000 0.605 344 N N 0.374 119.003 118.700 -0.117 0.000 2.747 344 N HA -0.256 4.473 4.740 -0.018 0.000 0.249 344 N C -0.476 174.838 175.510 -0.326 0.000 1.107 344 N CA 0.465 53.369 53.050 -0.244 0.000 0.707 344 N CB -1.385 36.964 38.487 -0.229 0.000 1.054 344 N HN 0.186 nan 8.380 nan 0.000 0.555 345 F N 0.345 120.108 119.950 -0.311 0.000 2.399 345 F HA 0.342 4.857 4.527 -0.020 0.000 0.342 345 F C 1.632 177.175 175.800 -0.428 0.000 1.106 345 F CA 0.581 58.250 58.000 -0.552 0.000 1.196 345 F CB 0.988 39.418 39.000 -0.951 0.000 1.163 345 F HN 0.123 nan 8.300 nan 0.000 0.547 346 T N 1.022 115.384 114.554 -0.320 0.000 2.949 346 T HA 0.306 4.645 4.350 -0.018 0.000 0.287 346 T C 0.654 175.328 174.700 -0.043 0.000 1.034 346 T CA -0.872 61.195 62.100 -0.056 0.000 1.018 346 T CB 1.368 70.203 68.868 -0.055 0.000 1.135 346 T HN 0.436 nan 8.240 nan 0.000 0.532 347 L N 0.852 122.221 121.223 0.244 0.000 2.083 347 L HA 0.056 4.385 4.340 -0.018 0.000 0.209 347 L C 2.398 179.396 176.870 0.213 0.000 1.083 347 L CA 1.812 56.880 54.840 0.380 0.000 0.752 347 L CB -1.428 40.818 42.059 0.312 0.000 0.899 347 L HN 0.825 nan 8.230 nan 0.000 0.433 348 E N -0.359 119.896 120.200 0.091 0.000 2.085 348 E HA -0.229 4.110 4.350 -0.018 0.000 0.194 348 E C 2.088 178.686 176.600 -0.003 0.000 0.994 348 E CA 1.697 58.122 56.400 0.041 0.000 0.801 348 E CB -0.231 29.480 29.700 0.017 0.000 0.743 348 E HN 0.554 nan 8.360 nan 0.000 0.453 349 E N -0.391 119.747 120.200 -0.104 0.000 2.107 349 E HA -0.116 4.223 4.350 -0.018 0.000 0.191 349 E C 1.697 178.238 176.600 -0.097 0.000 0.982 349 E CA 0.612 56.884 56.400 -0.213 0.000 0.809 349 E CB -0.149 29.226 29.700 -0.542 0.000 0.756 349 E HN 0.170 nan 8.360 nan 0.000 0.459 350 F N 0.580 120.542 119.950 0.020 0.000 2.126 350 F HA -0.207 4.307 4.527 -0.020 0.000 0.299 350 F C 2.264 178.091 175.800 0.045 0.000 1.096 350 F CA 0.990 59.009 58.000 0.033 0.000 1.255 350 F CB -0.450 38.641 39.000 0.152 0.000 0.997 350 F HN 0.063 nan 8.300 nan 0.000 0.479 351 M N -0.575 119.161 119.600 0.225 0.000 2.117 351 M HA -0.163 4.306 4.480 -0.018 0.000 0.262 351 M C 2.457 178.764 176.300 0.012 0.000 1.065 351 M CA 1.451 56.822 55.300 0.118 0.000 1.114 351 M CB -1.310 31.342 32.600 0.088 0.000 1.361 351 M HN 0.157 nan 8.290 nan 0.000 0.408 352 I N -0.118 120.389 120.570 -0.104 0.000 2.142 352 I HA -0.340 3.820 4.170 -0.018 0.000 0.240 352 I C 2.557 178.272 176.117 -0.669 0.000 1.078 352 I CA 1.272 62.330 61.300 -0.403 0.000 1.343 352 I CB -0.310 37.426 38.000 -0.440 0.000 1.046 352 I HN 0.256 nan 8.210 nan 0.000 0.405 353 M N -0.034 119.364 119.600 -0.337 0.000 2.108 353 M HA -0.253 4.216 4.480 -0.018 0.000 0.261 353 M C 2.106 178.467 176.300 0.100 0.000 1.066 353 M CA 1.918 57.207 55.300 -0.018 0.000 1.107 353 M CB -0.723 31.968 32.600 0.152 0.000 1.356 353 M HN 0.258 nan 8.290 nan 0.000 0.406 354 N N 0.900 119.659 118.700 0.098 0.000 2.120 354 N HA -0.177 4.552 4.740 -0.018 0.000 0.188 354 N C 1.374 176.984 175.510 0.167 0.000 1.024 354 N CA 1.348 54.495 53.050 0.162 0.000 0.852 354 N CB -0.310 38.301 38.487 0.206 0.000 1.003 354 N HN 0.320 nan 8.380 nan 0.000 0.424 355 N N -0.698 118.088 118.700 0.143 0.000 2.188 355 N HA -0.139 4.590 4.740 -0.018 0.000 0.184 355 N C 1.112 176.741 175.510 0.199 0.000 1.018 355 N CA 0.900 54.051 53.050 0.169 0.000 0.858 355 N CB -0.173 38.405 38.487 0.152 0.000 0.989 355 N HN 0.334 nan 8.380 nan 0.000 0.426 356 W N 1.502 122.858 121.300 0.093 0.000 2.355 356 W HA 0.031 4.682 4.660 -0.016 0.000 0.309 356 W C 2.650 179.152 176.519 -0.028 0.000 1.206 356 W CA 1.008 58.375 57.345 0.037 0.000 1.284 356 W CB -1.253 28.236 29.460 0.049 0.000 1.145 356 W HN 0.119 nan 8.180 nan 0.000 0.502 357 A N -0.258 122.693 122.820 0.217 0.000 1.902 357 A HA -0.221 4.088 4.320 -0.018 0.000 0.217 357 A C 1.933 179.473 177.584 -0.074 0.000 1.181 357 A CA 1.647 53.709 52.037 0.041 0.000 0.623 357 A CB -1.389 17.635 19.000 0.040 0.000 0.818 357 A HN 0.206 nan 8.150 nan 0.000 0.443 358 F N 1.020 120.809 119.950 -0.267 0.000 2.069 358 F HA -0.197 4.319 4.527 -0.017 0.000 0.298 358 F C 2.170 177.808 175.800 -0.270 0.000 1.113 358 F CA 2.315 60.028 58.000 -0.478 0.000 1.214 358 F CB -0.552 37.737 39.000 -1.185 0.000 0.978 358 F HN 0.383 nan 8.300 nan 0.000 0.474 359 E N -0.250 119.793 120.200 -0.261 0.000 2.097 359 E HA -0.228 4.112 4.350 -0.018 0.000 0.196 359 E C 1.699 178.169 176.600 -0.218 0.000 1.000 359 E CA 1.376 57.645 56.400 -0.218 0.000 0.804 359 E CB -0.102 29.619 29.700 0.036 0.000 0.740 359 E HN 0.252 nan 8.360 nan 0.000 0.454 360 K N 0.650 120.949 120.400 -0.168 0.000 2.404 360 K HA 0.120 4.429 4.320 -0.018 0.000 0.194 360 K C 0.579 177.007 176.600 -0.287 0.000 1.023 360 K CA -0.002 56.194 56.287 -0.152 0.000 1.094 360 K CB 0.529 32.967 32.500 -0.105 0.000 0.841 360 K HN -0.073 nan 8.250 nan 0.000 0.523 361 S N 0.460 115.945 115.700 -0.358 0.000 2.568 361 S HA 0.045 4.504 4.470 -0.018 0.000 0.282 361 S C 0.594 175.033 174.600 -0.269 0.000 1.338 361 S CA -0.365 57.594 58.200 -0.403 0.000 1.045 361 S CB 0.213 63.204 63.200 -0.350 0.000 0.873 361 S HN 0.098 nan 8.310 nan 0.000 0.516 362 F N 3.496 123.266 119.950 -0.299 0.000 2.797 362 F HA 0.169 4.685 4.527 -0.017 0.000 0.302 362 F C 1.133 176.774 175.800 -0.264 0.000 1.130 362 F CA -0.550 57.167 58.000 -0.471 0.000 1.387 362 F CB -1.529 37.315 39.000 -0.260 0.000 1.107 362 F HN 0.460 nan 8.300 nan 0.000 0.577 363 V N -0.899 119.011 119.914 -0.005 0.000 3.319 363 V HA 0.397 4.507 4.120 -0.018 0.000 0.303 363 V C 0.787 176.894 176.094 0.021 0.000 1.094 363 V CA -1.146 61.174 62.300 0.033 0.000 1.106 363 V CB 0.604 32.441 31.823 0.023 0.000 1.099 363 V HN 0.246 nan 8.190 nan 0.000 0.476 364 S N 0.864 116.599 115.700 0.058 0.000 2.589 364 S HA 0.100 4.559 4.470 -0.018 0.000 0.265 364 S C 0.677 175.290 174.600 0.022 0.000 1.342 364 S CA 0.368 58.603 58.200 0.058 0.000 1.005 364 S CB 0.680 63.924 63.200 0.073 0.000 0.909 364 S HN 0.828 nan 8.310 nan 0.000 0.555 365 D N 0.936 121.354 120.400 0.029 0.000 2.123 365 D HA -0.102 4.527 4.640 -0.018 0.000 0.196 365 D C 1.386 177.706 176.300 0.033 0.000 0.992 365 D CA 1.495 55.508 54.000 0.022 0.000 0.833 365 D CB -0.464 40.353 40.800 0.030 0.000 0.954 365 D HN 0.624 nan 8.370 nan 0.000 0.455 366 D N -0.139 120.284 120.400 0.037 0.000 2.104 366 D HA -0.103 4.526 4.640 -0.018 0.000 0.194 366 D C 2.297 178.616 176.300 0.031 0.000 0.994 366 D CA 0.480 54.503 54.000 0.039 0.000 0.830 366 D CB -0.252 40.574 40.800 0.043 0.000 0.959 366 D HN 0.065 nan 8.370 nan 0.000 0.452 367 V N 1.381 121.310 119.914 0.025 0.000 2.295 367 V HA -0.234 3.875 4.120 -0.018 0.000 0.246 367 V C 2.332 178.428 176.094 0.003 0.000 1.049 367 V CA 1.545 63.829 62.300 -0.026 0.000 1.024 367 V CB -0.378 31.439 31.823 -0.009 0.000 0.648 367 V HN 0.212 nan 8.190 nan 0.000 0.447 368 K N 0.213 120.648 120.400 0.058 0.000 2.103 368 K HA -0.164 4.145 4.320 -0.018 0.000 0.207 368 K C 2.407 179.165 176.600 0.263 0.000 1.048 368 K CA 1.771 58.182 56.287 0.207 0.000 0.930 368 K CB -0.419 32.077 32.500 -0.006 0.000 0.716 368 K HN 0.400 nan 8.250 nan 0.000 0.444 369 S N 1.334 117.110 115.700 0.127 0.000 2.370 369 S HA -0.203 4.256 4.470 -0.018 0.000 0.226 369 S C 1.989 176.626 174.600 0.062 0.000 1.033 369 S CA 1.441 59.699 58.200 0.096 0.000 1.011 369 S CB -0.164 63.071 63.200 0.058 0.000 0.852 369 S HN 0.411 nan 8.310 nan 0.000 0.457 370 E N 0.820 121.038 120.200 0.030 0.000 2.085 370 E HA -0.140 4.200 4.350 -0.018 0.000 0.194 370 E C 1.883 178.462 176.600 -0.035 0.000 0.994 370 E CA 1.019 57.412 56.400 -0.011 0.000 0.801 370 E CB -0.144 29.530 29.700 -0.043 0.000 0.743 370 E HN 0.430 nan 8.360 nan 0.000 0.453 371 L N 0.208 121.442 121.223 0.018 0.000 2.240 371 L HA -0.066 4.263 4.340 -0.018 0.000 0.211 371 L C 2.419 179.267 176.870 -0.037 0.000 1.106 371 L CA 0.785 55.648 54.840 0.039 0.000 0.793 371 L CB -0.106 42.099 42.059 0.244 0.000 0.927 371 L HN 0.026 nan 8.230 nan 0.000 0.446 372 K N 0.233 120.661 120.400 0.047 0.000 2.147 372 K HA -0.113 4.196 4.320 -0.018 0.000 0.205 372 K C 2.076 178.629 176.600 -0.078 0.000 1.049 372 K CA 1.218 57.514 56.287 0.016 0.000 0.936 372 K CB -0.191 32.393 32.500 0.139 0.000 0.722 372 K HN 0.270 nan 8.250 nan 0.000 0.446 373 A N 0.485 123.250 122.820 -0.092 0.000 2.172 373 A HA -0.039 4.270 4.320 -0.018 0.000 0.216 373 A C 1.781 179.220 177.584 -0.242 0.000 1.154 373 A CA 1.064 53.027 52.037 -0.124 0.000 0.701 373 A CB -0.210 18.741 19.000 -0.082 0.000 0.789 373 A HN 0.142 nan 8.150 nan 0.000 0.465 374 L N -3.579 117.383 121.223 -0.435 0.000 2.453 374 L HA 0.152 4.481 4.340 -0.018 0.000 0.190 374 L C 1.775 178.180 176.870 -0.775 0.000 1.093 374 L CA 0.673 55.040 54.840 -0.787 0.000 0.834 374 L CB -0.004 41.170 42.059 -1.475 0.000 1.090 374 L HN 0.416 nan 8.230 nan 0.000 0.489 375 Y N -2.499 117.500 120.300 -0.502 0.000 2.425 375 Y HA 0.352 4.891 4.550 -0.018 0.000 0.261 375 Y C 0.312 175.594 175.900 -1.029 0.000 1.084 375 Y CA -1.111 56.468 58.100 -0.868 0.000 1.248 375 Y CB 0.200 37.813 38.460 -1.412 0.000 1.270 375 Y HN -0.141 nan 8.280 nan 0.000 0.524 376 F N 0.000 119.799 119.950 -0.252 0.000 2.286 376 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 376 F CA 0.000 57.822 58.000 -0.297 0.000 1.383 376 F CB 0.000 38.505 39.000 -0.825 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574