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 2vee_1_C DATA FIRST_RESID 6 DATA SEQUENCE IPGYTYGETE NRAPFNLEDL KLLKEAVMFT AEDEEYIQKA GEVLEDQVEE DATA SEQUENCE ILDTWYGFVG SHPHLLYYFT SPDGTPNEKY LAAVRKRFSR WILDTSNRSY DATA SEQUENCE DQAWLDYQYE IGLRHHRTKK NQTDNVESVP NIGYRYLVAF IYPITATMKP DATA SEQUENCE FLARKGHTPE EVEKMYQAWF KATTLQVALW SYPYVKYGDF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.212 176.117 0.159 0.000 1.063 6 I CA 0.000 61.357 61.300 0.095 0.000 1.566 6 I CB 0.000 38.013 38.000 0.022 0.000 1.214 7 P HA 0.264 nan 4.420 nan 0.000 0.267 7 P C 1.064 178.463 177.300 0.165 0.000 1.205 7 P CA 0.894 64.073 63.100 0.132 0.000 0.765 7 P CB 0.867 32.629 31.700 0.104 0.000 0.828 8 G N 2.026 110.920 108.800 0.157 0.000 2.284 8 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.247 8 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.247 8 G C -0.017 175.027 174.900 0.240 0.000 1.012 8 G CA -0.270 44.930 45.100 0.166 0.000 0.618 8 G HN 0.565 nan 8.290 nan 0.000 0.521 9 Y N 3.051 123.435 120.300 0.139 0.000 2.650 9 Y HA 0.419 4.969 4.550 -0.001 0.000 0.342 9 Y C 1.437 177.401 175.900 0.108 0.000 1.110 9 Y CA 0.985 59.178 58.100 0.154 0.000 1.438 9 Y CB 0.759 39.286 38.460 0.111 0.000 1.181 9 Y HN 0.356 nan 8.280 nan 0.000 0.526 10 T N 2.501 116.925 114.554 -0.217 0.000 3.380 10 T HA 0.120 4.470 4.350 -0.000 0.000 0.289 10 T C -0.494 173.964 174.700 -0.403 0.000 1.012 10 T CA -0.431 61.561 62.100 -0.181 0.000 0.944 10 T CB -1.148 67.734 68.868 0.022 0.000 1.172 10 T HN 0.537 nan 8.240 nan 0.000 0.502 11 Y N 2.101 121.657 120.300 -1.240 0.000 2.677 11 Y HA 0.359 4.908 4.550 -0.002 0.000 0.335 11 Y C 1.469 177.087 175.900 -0.470 0.000 1.162 11 Y CA 1.584 58.959 58.100 -1.210 0.000 1.483 11 Y CB -0.199 37.414 38.460 -1.412 0.000 1.209 11 Y HN 0.621 nan 8.280 nan 0.000 0.528 12 G N 4.230 112.769 108.800 -0.436 0.000 2.175 12 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.244 12 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.244 12 G C 0.018 174.859 174.900 -0.098 0.000 0.982 12 G CA 0.135 45.125 45.100 -0.183 0.000 0.641 12 G HN 0.617 nan 8.290 nan 0.000 0.527 13 E N 0.185 120.324 120.200 -0.100 0.000 3.352 13 E HA 0.405 4.755 4.350 -0.000 0.000 0.254 13 E C 0.932 177.513 176.600 -0.032 0.000 1.229 13 E CA 0.441 56.811 56.400 -0.049 0.000 0.949 13 E CB 0.445 30.126 29.700 -0.033 0.000 1.373 13 E HN 0.383 nan 8.360 nan 0.000 0.392 14 T N -2.055 112.482 114.554 -0.029 0.000 2.959 14 T HA 0.229 4.579 4.350 -0.000 0.000 0.254 14 T C 0.705 175.391 174.700 -0.023 0.000 1.003 14 T CA -0.108 61.982 62.100 -0.017 0.000 0.950 14 T CB 0.458 69.323 68.868 -0.004 0.000 1.090 14 T HN 0.308 nan 8.240 nan 0.000 0.503 15 E N 1.089 121.274 120.200 -0.025 0.000 4.788 15 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 15 E C -0.468 176.119 176.600 -0.023 0.000 1.477 15 E CA 0.717 57.101 56.400 -0.025 0.000 2.443 15 E CB -1.187 28.499 29.700 -0.024 0.000 2.075 15 E HN 0.581 nan 8.360 nan 0.000 0.466 16 N N 0.440 119.127 118.700 -0.022 0.000 2.701 16 N HA -0.287 4.453 4.740 -0.000 0.000 0.257 16 N C -0.324 175.169 175.510 -0.029 0.000 0.969 16 N CA 1.215 54.261 53.050 -0.007 0.000 0.786 16 N CB -1.045 37.468 38.487 0.044 0.000 0.917 16 N HN 0.366 nan 8.380 nan 0.000 0.541 17 R N -0.334 120.120 120.500 -0.077 0.000 2.474 17 R HA 0.082 4.422 4.340 -0.000 0.000 0.275 17 R C 0.306 176.429 176.300 -0.295 0.000 0.945 17 R CA 0.598 56.620 56.100 -0.131 0.000 1.115 17 R CB 0.364 30.596 30.300 -0.113 0.000 0.874 17 R HN 0.229 nan 8.270 nan 0.000 0.421 18 A N 5.252 127.846 122.820 -0.377 0.000 2.587 18 A HA 0.108 4.428 4.320 -0.000 0.000 0.233 18 A C -1.298 175.674 177.584 -1.020 0.000 1.049 18 A CA -0.515 50.996 52.037 -0.876 0.000 0.754 18 A CB -0.213 18.361 19.000 -0.711 0.000 0.977 18 A HN 0.889 nan 8.150 nan 0.000 0.509 19 P HA 0.122 nan 4.420 nan 0.000 0.249 19 P C -0.488 176.364 177.300 -0.747 0.000 1.229 19 P CA 0.498 62.952 63.100 -1.076 0.000 0.788 19 P CB -0.317 30.559 31.700 -1.374 0.000 1.072 20 F N 0.205 119.934 119.950 -0.368 0.000 2.520 20 F HA 0.551 5.077 4.527 -0.001 0.000 0.322 20 F C 0.322 176.081 175.800 -0.069 0.000 1.103 20 F CA -1.706 56.214 58.000 -0.133 0.000 0.926 20 F CB 0.576 39.567 39.000 -0.016 0.000 1.154 20 F HN -0.257 nan 8.300 nan 0.000 0.453 21 N N 2.070 120.877 118.700 0.178 0.000 2.566 21 N HA 0.400 5.140 4.740 -0.000 0.000 0.299 21 N C 0.177 175.782 175.510 0.158 0.000 1.277 21 N CA -0.927 52.198 53.050 0.125 0.000 0.965 21 N CB 0.603 39.130 38.487 0.066 0.000 1.142 21 N HN 0.736 nan 8.380 nan 0.000 0.596 22 L N -1.632 119.661 121.223 0.117 0.000 2.478 22 L HA 0.085 4.424 4.340 -0.000 0.000 0.223 22 L C 1.958 178.877 176.870 0.081 0.000 1.140 22 L CA 0.746 55.651 54.840 0.109 0.000 0.842 22 L CB -0.400 41.714 42.059 0.092 0.000 0.953 22 L HN 0.680 nan 8.230 nan 0.000 0.452 23 E N 0.467 120.710 120.200 0.073 0.000 2.112 23 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 23 E C 1.652 178.285 176.600 0.056 0.000 0.979 23 E CA 1.096 57.529 56.400 0.054 0.000 0.814 23 E CB 0.072 29.798 29.700 0.044 0.000 0.762 23 E HN 0.310 nan 8.360 nan 0.000 0.460 24 D N 0.304 120.754 120.400 0.082 0.000 2.123 24 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 24 D C 1.939 178.268 176.300 0.048 0.000 0.992 24 D CA 1.058 55.108 54.000 0.083 0.000 0.833 24 D CB -0.208 40.694 40.800 0.170 0.000 0.954 24 D HN 0.235 nan 8.370 nan 0.000 0.455 25 L N 1.292 122.556 121.223 0.069 0.000 2.141 25 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 25 L C 2.059 178.942 176.870 0.022 0.000 1.094 25 L CA 1.619 56.489 54.840 0.049 0.000 0.763 25 L CB -0.397 41.730 42.059 0.114 0.000 0.908 25 L HN -0.159 nan 8.230 nan 0.000 0.437 26 K N -0.497 119.921 120.400 0.031 0.000 2.057 26 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 26 K C 2.035 178.641 176.600 0.010 0.000 1.050 26 K CA 1.586 57.886 56.287 0.023 0.000 0.935 26 K CB -0.192 32.325 32.500 0.028 0.000 0.715 26 K HN 0.435 nan 8.250 nan 0.000 0.439 27 L N 0.850 122.075 121.223 0.004 0.000 2.141 27 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 27 L C 2.435 179.286 176.870 -0.031 0.000 1.094 27 L CA 0.336 55.169 54.840 -0.012 0.000 0.763 27 L CB -0.260 41.791 42.059 -0.013 0.000 0.908 27 L HN 0.211 nan 8.230 nan 0.000 0.437 28 L N -0.231 120.967 121.223 -0.042 0.000 2.179 28 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 28 L C 2.422 179.260 176.870 -0.053 0.000 1.096 28 L CA 1.570 56.369 54.840 -0.068 0.000 0.779 28 L CB -0.405 41.598 42.059 -0.094 0.000 0.922 28 L HN 0.048 nan 8.230 nan 0.000 0.443 29 K N -0.477 119.904 120.400 -0.033 0.000 2.063 29 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 29 K C 1.951 178.576 176.600 0.042 0.000 1.048 29 K CA 1.862 58.151 56.287 0.003 0.000 0.928 29 K CB -0.070 32.447 32.500 0.030 0.000 0.713 29 K HN 0.399 nan 8.250 nan 0.000 0.442 30 E N -0.039 120.171 120.200 0.016 0.000 2.150 30 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 30 E C 1.835 178.427 176.600 -0.014 0.000 0.985 30 E CA 0.914 57.318 56.400 0.007 0.000 0.814 30 E CB -0.009 29.690 29.700 -0.002 0.000 0.752 30 E HN 0.325 nan 8.360 nan 0.000 0.466 31 A N 0.488 123.290 122.820 -0.030 0.000 2.066 31 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 31 A C 2.090 179.639 177.584 -0.058 0.000 1.157 31 A CA 0.705 52.713 52.037 -0.048 0.000 0.670 31 A CB 0.178 19.140 19.000 -0.064 0.000 0.804 31 A HN 0.187 nan 8.150 nan 0.000 0.453 32 V N -0.925 118.961 119.914 -0.047 0.000 3.483 32 V HA 0.208 4.328 4.120 -0.000 0.000 0.301 32 V C 0.524 176.594 176.094 -0.040 0.000 1.389 32 V CA 0.648 62.907 62.300 -0.068 0.000 1.101 32 V CB -0.925 30.855 31.823 -0.072 0.000 0.971 32 V HN 0.599 nan 8.190 nan 0.000 0.434 33 M N -0.975 118.616 119.600 -0.015 0.000 2.537 33 M HA -0.228 4.252 4.480 -0.000 0.000 0.205 33 M C -0.231 176.074 176.300 0.008 0.000 0.450 33 M CA 0.639 55.927 55.300 -0.021 0.000 0.553 33 M CB -1.511 31.048 32.600 -0.069 0.000 2.046 33 M HN 0.369 nan 8.290 nan 0.000 0.797 34 F N 1.156 121.055 119.950 -0.086 0.000 2.405 34 F HA 0.576 5.101 4.527 -0.002 0.000 0.355 34 F C 0.850 176.607 175.800 -0.072 0.000 1.121 34 F CA 0.533 58.485 58.000 -0.081 0.000 1.112 34 F CB 0.829 39.784 39.000 -0.075 0.000 1.126 34 F HN 0.165 nan 8.300 nan 0.000 0.481 35 T N 1.855 116.219 114.554 -0.316 0.000 2.773 35 T HA 0.602 4.952 4.350 -0.000 0.000 0.278 35 T C 0.942 175.481 174.700 -0.268 0.000 1.011 35 T CA -0.280 61.718 62.100 -0.170 0.000 1.014 35 T CB 1.250 70.043 68.868 -0.126 0.000 1.293 35 T HN 0.587 nan 8.240 nan 0.000 0.554 36 A N 0.141 122.885 122.820 -0.127 0.000 2.076 36 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 36 A C 2.103 179.604 177.584 -0.140 0.000 1.160 36 A CA 1.408 53.377 52.037 -0.112 0.000 0.653 36 A CB -0.978 17.986 19.000 -0.060 0.000 0.801 36 A HN 0.811 nan 8.150 nan 0.000 0.455 37 E N 0.702 120.817 120.200 -0.142 0.000 2.150 37 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 37 E C 1.237 177.791 176.600 -0.077 0.000 0.985 37 E CA 1.234 57.595 56.400 -0.064 0.000 0.814 37 E CB -0.371 29.297 29.700 -0.053 0.000 0.752 37 E HN 0.659 nan 8.360 nan 0.000 0.466 38 D N 0.567 120.743 120.400 -0.372 0.000 2.194 38 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 38 D C 1.690 177.761 176.300 -0.381 0.000 0.964 38 D CA 0.412 54.091 54.000 -0.535 0.000 0.846 38 D CB 0.013 40.036 40.800 -1.295 0.000 0.962 38 D HN 0.316 nan 8.370 nan 0.000 0.490 39 E N 1.044 121.035 120.200 -0.349 0.000 2.085 39 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 39 E C 2.007 178.542 176.600 -0.108 0.000 0.994 39 E CA 0.804 57.116 56.400 -0.146 0.000 0.801 39 E CB 0.053 29.677 29.700 -0.126 0.000 0.743 39 E HN 0.327 nan 8.360 nan 0.000 0.453 40 E N -0.141 119.989 120.200 -0.117 0.000 2.051 40 E HA -0.202 4.147 4.350 -0.000 0.000 0.192 40 E C 1.617 178.083 176.600 -0.225 0.000 0.991 40 E CA 1.116 57.410 56.400 -0.178 0.000 0.799 40 E CB -0.029 29.540 29.700 -0.219 0.000 0.748 40 E HN 0.346 nan 8.360 nan 0.000 0.449 41 Y N -0.426 119.825 120.300 -0.083 0.000 2.475 41 Y HA -0.026 4.523 4.550 -0.001 0.000 0.289 41 Y C 2.009 177.908 175.900 -0.002 0.000 1.121 41 Y CA 0.322 58.394 58.100 -0.046 0.000 1.257 41 Y CB 0.171 38.601 38.460 -0.049 0.000 1.026 41 Y HN 0.146 nan 8.280 nan 0.000 0.555 42 I N -0.027 120.618 120.570 0.125 0.000 2.546 42 I HA -0.236 3.934 4.170 -0.000 0.000 0.255 42 I C 1.968 178.143 176.117 0.096 0.000 1.163 42 I CA 1.450 62.848 61.300 0.164 0.000 1.457 42 I CB -0.110 38.016 38.000 0.210 0.000 1.092 42 I HN 0.147 nan 8.210 nan 0.000 0.434 43 Q N -0.108 119.701 119.800 0.015 0.000 2.172 43 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 43 Q C 2.021 178.000 176.000 -0.035 0.000 0.964 43 Q CA 1.276 57.069 55.803 -0.016 0.000 0.855 43 Q CB 0.027 28.733 28.738 -0.055 0.000 0.918 43 Q HN 0.401 nan 8.270 nan 0.000 0.444 44 K N -0.245 120.115 120.400 -0.066 0.000 2.296 44 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 44 K C 1.862 178.425 176.600 -0.062 0.000 1.048 44 K CA 0.710 56.944 56.287 -0.087 0.000 0.966 44 K CB 0.096 32.502 32.500 -0.157 0.000 0.754 44 K HN 0.118 nan 8.250 nan 0.000 0.466 45 A N 1.322 124.143 122.820 0.000 0.000 2.019 45 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 45 A C 2.220 179.788 177.584 -0.027 0.000 1.164 45 A CA 1.678 53.712 52.037 -0.006 0.000 0.644 45 A CB -1.123 17.923 19.000 0.076 0.000 0.805 45 A HN 0.397 nan 8.150 nan 0.000 0.449 46 G N 0.325 109.124 108.800 -0.002 0.000 2.764 46 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.219 46 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.219 46 G C 1.325 176.209 174.900 -0.026 0.000 1.259 46 G CA 1.356 46.452 45.100 -0.006 0.000 0.793 46 G HN 0.665 nan 8.290 nan 0.000 0.633 47 E N -0.152 120.033 120.200 -0.025 0.000 2.152 47 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 47 E C 2.735 179.327 176.600 -0.014 0.000 0.983 47 E CA 0.757 57.148 56.400 -0.013 0.000 0.818 47 E CB -0.129 29.573 29.700 0.003 0.000 0.758 47 E HN 0.312 nan 8.360 nan 0.000 0.467 48 V N 1.532 121.421 119.914 -0.041 0.000 2.295 48 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 48 V C 2.241 178.312 176.094 -0.039 0.000 1.049 48 V CA 1.557 63.833 62.300 -0.040 0.000 1.024 48 V CB -0.439 31.316 31.823 -0.113 0.000 0.648 48 V HN 0.271 nan 8.190 nan 0.000 0.447 49 L N -0.626 120.552 121.223 -0.076 0.000 2.179 49 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 49 L C 2.567 179.375 176.870 -0.104 0.000 1.096 49 L CA 1.109 55.877 54.840 -0.120 0.000 0.779 49 L CB -0.574 41.366 42.059 -0.198 0.000 0.922 49 L HN 0.386 nan 8.230 nan 0.000 0.443 50 E N 0.652 120.812 120.200 -0.066 0.000 2.086 50 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 50 E C 1.602 178.171 176.600 -0.052 0.000 1.012 50 E CA 1.846 58.215 56.400 -0.052 0.000 0.812 50 E CB 0.092 29.774 29.700 -0.029 0.000 0.743 50 E HN 0.439 nan 8.360 nan 0.000 0.453 51 D N 0.151 120.528 120.400 -0.038 0.000 2.116 51 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 51 D C 1.600 177.872 176.300 -0.046 0.000 0.998 51 D CA 1.248 55.230 54.000 -0.030 0.000 0.836 51 D CB -0.195 40.600 40.800 -0.009 0.000 0.951 51 D HN 0.324 nan 8.370 nan 0.000 0.449 52 Q N -0.073 119.689 119.800 -0.064 0.000 2.320 52 Q HA 0.096 4.435 4.340 -0.000 0.000 0.201 52 Q C 1.977 177.850 176.000 -0.212 0.000 0.910 52 Q CA -0.218 55.537 55.803 -0.080 0.000 0.946 52 Q CB 0.786 29.531 28.738 0.011 0.000 1.062 52 Q HN 0.060 nan 8.270 nan 0.000 0.503 53 V N 1.340 121.136 119.914 -0.196 0.000 2.324 53 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 53 V C 2.126 178.064 176.094 -0.259 0.000 1.060 53 V CA 1.904 64.061 62.300 -0.238 0.000 1.042 53 V CB -0.257 31.486 31.823 -0.134 0.000 0.650 53 V HN 0.392 nan 8.190 nan 0.000 0.450 54 E N -0.069 120.024 120.200 -0.178 0.000 2.058 54 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 54 E C 2.254 178.735 176.600 -0.198 0.000 0.997 54 E CA 1.398 57.701 56.400 -0.162 0.000 0.801 54 E CB -0.416 29.226 29.700 -0.096 0.000 0.746 54 E HN 0.693 nan 8.360 nan 0.000 0.450 55 E N 0.536 120.632 120.200 -0.174 0.000 2.058 55 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 55 E C 2.457 178.878 176.600 -0.299 0.000 0.997 55 E CA 0.801 57.133 56.400 -0.114 0.000 0.801 55 E CB -0.459 29.289 29.700 0.081 0.000 0.746 55 E HN 0.353 nan 8.360 nan 0.000 0.450 56 I N 0.737 120.883 120.570 -0.707 0.000 2.179 56 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 56 I C 2.353 177.887 176.117 -0.972 0.000 1.088 56 I CA 0.646 61.224 61.300 -1.203 0.000 1.357 56 I CB -0.275 36.861 38.000 -1.440 0.000 1.051 56 I HN 0.036 nan 8.210 nan 0.000 0.409 57 L N 0.593 121.411 121.223 -0.675 0.000 2.079 57 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 57 L C 2.039 178.683 176.870 -0.376 0.000 1.081 57 L CA 1.881 56.398 54.840 -0.539 0.000 0.752 57 L CB -1.116 40.670 42.059 -0.454 0.000 0.896 57 L HN 0.235 nan 8.230 nan 0.000 0.433 58 D N -1.452 118.799 120.400 -0.248 0.000 2.117 58 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 58 D C 2.120 178.435 176.300 0.025 0.000 0.987 58 D CA 1.600 55.559 54.000 -0.068 0.000 0.829 58 D CB -0.303 40.473 40.800 -0.040 0.000 0.961 58 D HN 0.261 nan 8.370 nan 0.000 0.460 59 T N 0.296 114.827 114.554 -0.039 0.000 2.635 59 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 59 T C 1.599 176.441 174.700 0.236 0.000 1.040 59 T CA 1.157 63.297 62.100 0.068 0.000 1.156 59 T CB -0.344 68.540 68.868 0.027 0.000 0.863 59 T HN 0.245 nan 8.240 nan 0.000 0.430 60 W N 0.281 121.625 121.300 0.074 0.000 2.425 60 W HA 0.082 4.741 4.660 -0.001 0.000 0.277 60 W C 2.018 178.733 176.519 0.327 0.000 1.231 60 W CA -0.234 57.200 57.345 0.148 0.000 1.248 60 W CB -1.221 28.229 29.460 -0.018 0.000 1.117 60 W HN 0.328 nan 8.180 nan 0.000 0.568 61 Y N 0.259 120.669 120.300 0.183 0.000 2.337 61 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 61 Y C 2.612 178.577 175.900 0.107 0.000 1.123 61 Y CA 1.027 59.176 58.100 0.081 0.000 1.201 61 Y CB -1.298 37.150 38.460 -0.020 0.000 1.011 61 Y HN -0.082 nan 8.280 nan 0.000 0.545 62 G N -1.050 107.923 108.800 0.290 0.000 2.432 62 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 62 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 62 G C 1.670 176.740 174.900 0.284 0.000 1.135 62 G CA 0.663 45.896 45.100 0.222 0.000 0.767 62 G HN 0.380 nan 8.290 nan 0.000 0.550 63 F N 1.286 121.366 119.950 0.217 0.000 2.098 63 F HA -0.007 4.520 4.527 0.000 0.000 0.294 63 F C 2.638 178.606 175.800 0.280 0.000 1.107 63 F CA 1.189 59.333 58.000 0.240 0.000 1.234 63 F CB -0.441 38.661 39.000 0.170 0.000 1.002 63 F HN -0.006 nan 8.300 nan 0.000 0.472 64 V N 0.553 120.522 119.914 0.092 0.000 2.295 64 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 64 V C 2.767 178.846 176.094 -0.024 0.000 1.049 64 V CA 2.011 64.302 62.300 -0.014 0.000 1.024 64 V CB -1.735 30.154 31.823 0.110 0.000 0.648 64 V HN 0.538 nan 8.190 nan 0.000 0.447 65 G N -0.022 108.763 108.800 -0.025 0.000 2.470 65 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 65 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 65 G C 1.653 176.545 174.900 -0.013 0.000 1.121 65 G CA 1.217 46.292 45.100 -0.041 0.000 0.766 65 G HN 0.668 nan 8.290 nan 0.000 0.553 66 S N -0.723 114.979 115.700 0.004 0.000 2.593 66 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 66 S C 0.229 174.664 174.600 -0.274 0.000 0.966 66 S CA -0.402 57.740 58.200 -0.095 0.000 0.914 66 S CB -0.042 63.107 63.200 -0.084 0.000 0.776 66 S HN 0.389 nan 8.310 nan 0.000 0.523 67 H N 1.218 120.239 119.070 -0.083 0.000 2.860 67 H HA 0.420 4.976 4.556 0.000 0.000 0.312 67 H C -2.301 173.042 175.328 0.024 0.000 0.995 67 H CA -1.733 54.308 56.048 -0.012 0.000 1.311 67 H CB 1.485 31.211 29.762 -0.060 0.000 1.478 67 H HN 0.021 nan 8.280 nan 0.000 0.508 68 P HA -0.227 nan 4.420 nan 0.000 0.216 68 P C 1.103 178.466 177.300 0.104 0.000 1.150 68 P CA 1.493 64.647 63.100 0.091 0.000 0.843 68 P CB 0.078 31.812 31.700 0.058 0.000 0.787 69 H N -2.315 116.744 119.070 -0.019 0.000 2.559 69 H HA 0.115 4.671 4.556 -0.000 0.000 0.273 69 H C 1.520 176.800 175.328 -0.080 0.000 1.000 69 H CA 0.484 56.469 56.048 -0.106 0.000 1.195 69 H CB -0.791 28.926 29.762 -0.074 0.000 1.368 69 H HN 0.127 nan 8.280 nan 0.000 0.592 70 L N -0.568 120.444 121.223 -0.351 0.000 2.349 70 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 70 L C 2.098 179.023 176.870 0.091 0.000 1.064 70 L CA 0.147 54.853 54.840 -0.225 0.000 0.821 70 L CB -0.206 41.684 42.059 -0.281 0.000 1.027 70 L HN 0.243 nan 8.230 nan 0.000 0.476 71 L N -0.058 121.212 121.223 0.078 0.000 2.127 71 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 71 L C 2.477 179.445 176.870 0.164 0.000 1.089 71 L CA 1.766 56.682 54.840 0.128 0.000 0.757 71 L CB -0.849 41.238 42.059 0.047 0.000 0.899 71 L HN 0.254 nan 8.230 nan 0.000 0.434 72 Y N -0.633 119.622 120.300 -0.075 0.000 2.173 72 Y HA -0.383 4.167 4.550 -0.000 0.000 0.282 72 Y C 1.878 177.635 175.900 -0.238 0.000 1.192 72 Y CA 2.196 60.178 58.100 -0.196 0.000 1.176 72 Y CB -0.692 37.559 38.460 -0.349 0.000 0.969 72 Y HN 0.350 nan 8.280 nan 0.000 0.519 73 Y N -1.840 118.386 120.300 -0.124 0.000 2.616 73 Y HA -0.046 4.504 4.550 0.000 0.000 0.296 73 Y C 1.031 176.732 175.900 -0.333 0.000 1.154 73 Y CA 0.789 58.702 58.100 -0.312 0.000 1.325 73 Y CB -0.465 37.818 38.460 -0.295 0.000 1.007 73 Y HN 0.137 nan 8.280 nan 0.000 0.542 74 F N -0.806 119.150 119.950 0.010 0.000 2.639 74 F HA 0.159 4.686 4.527 -0.001 0.000 0.302 74 F C 0.875 176.747 175.800 0.121 0.000 1.097 74 F CA -0.521 57.529 58.000 0.082 0.000 1.294 74 F CB -0.005 38.939 39.000 -0.092 0.000 1.027 74 F HN -0.243 nan 8.300 nan 0.000 0.550 75 T N -2.438 112.174 114.554 0.096 0.000 2.867 75 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 75 T C 0.441 175.124 174.700 -0.029 0.000 1.000 75 T CA -0.735 61.384 62.100 0.030 0.000 1.042 75 T CB 1.533 70.389 68.868 -0.019 0.000 0.973 75 T HN -0.080 nan 8.240 nan 0.000 0.465 76 S N 3.830 119.526 115.700 -0.006 0.000 2.576 76 S HA 0.170 4.640 4.470 -0.000 0.000 0.272 76 S C -1.281 173.293 174.600 -0.043 0.000 1.352 76 S CA -0.937 57.243 58.200 -0.034 0.000 1.021 76 S CB 0.404 63.596 63.200 -0.013 0.000 0.887 76 S HN 0.618 nan 8.310 nan 0.000 0.542 77 P HA -0.185 nan 4.420 nan 0.000 0.218 77 P C 0.716 178.008 177.300 -0.012 0.000 1.150 77 P CA 1.313 64.391 63.100 -0.037 0.000 0.841 77 P CB -0.129 31.550 31.700 -0.035 0.000 0.784 78 D N -1.980 118.415 120.400 -0.008 0.000 2.324 78 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 78 D C 1.331 177.639 176.300 0.014 0.000 1.095 78 D CA 0.446 54.448 54.000 0.004 0.000 0.871 78 D CB -1.215 39.586 40.800 0.002 0.000 0.906 78 D HN 0.215 nan 8.370 nan 0.000 0.522 79 G N 0.210 109.020 108.800 0.017 0.000 2.155 79 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 79 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 79 G C 0.431 175.352 174.900 0.035 0.000 0.983 79 G CA 0.802 45.925 45.100 0.038 0.000 0.676 79 G HN 0.853 nan 8.290 nan 0.000 0.528 80 T N -0.746 113.823 114.554 0.025 0.000 2.902 80 T HA 0.699 5.048 4.350 -0.000 0.000 0.283 80 T C -2.182 172.540 174.700 0.036 0.000 1.009 80 T CA -1.737 60.379 62.100 0.026 0.000 1.051 80 T CB 2.901 71.781 68.868 0.019 0.000 0.999 80 T HN 0.102 nan 8.240 nan 0.000 0.474 81 P HA 0.091 nan 4.420 nan 0.000 0.266 81 P C -0.565 176.778 177.300 0.071 0.000 1.195 81 P CA -0.301 62.833 63.100 0.056 0.000 0.768 81 P CB 0.382 32.088 31.700 0.009 0.000 0.838 82 N N 3.148 121.930 118.700 0.136 0.000 2.437 82 N HA 0.001 4.741 4.740 -0.000 0.000 0.243 82 N C 0.933 176.535 175.510 0.153 0.000 1.041 82 N CA -0.061 53.076 53.050 0.145 0.000 0.940 82 N CB 0.370 38.968 38.487 0.186 0.000 1.133 82 N HN 0.182 nan 8.380 nan 0.000 0.506 83 E N 3.057 123.312 120.200 0.093 0.000 2.110 83 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 83 E C 1.215 177.882 176.600 0.112 0.000 0.988 83 E CA 0.878 57.324 56.400 0.077 0.000 0.804 83 E CB 0.142 29.873 29.700 0.052 0.000 0.745 83 E HN 0.659 nan 8.360 nan 0.000 0.458 84 K N -0.042 120.434 120.400 0.127 0.000 2.097 84 K HA -0.170 4.149 4.320 -0.000 0.000 0.205 84 K C 2.125 178.867 176.600 0.237 0.000 1.050 84 K CA 0.833 57.205 56.287 0.143 0.000 0.938 84 K CB -0.129 32.433 32.500 0.104 0.000 0.718 84 K HN 0.056 nan 8.250 nan 0.000 0.442 85 Y N 1.667 122.035 120.300 0.114 0.000 2.163 85 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 85 Y C 1.939 178.004 175.900 0.275 0.000 1.136 85 Y CA 1.051 59.262 58.100 0.186 0.000 1.147 85 Y CB -0.540 38.047 38.460 0.211 0.000 0.987 85 Y HN -0.019 nan 8.280 nan 0.000 0.509 86 L N -0.600 120.747 121.223 0.207 0.000 2.042 86 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 86 L C 2.719 179.680 176.870 0.153 0.000 1.076 86 L CA 1.401 56.212 54.840 -0.049 0.000 0.749 86 L CB -0.890 41.033 42.059 -0.227 0.000 0.893 86 L HN 0.231 nan 8.230 nan 0.000 0.432 87 A N -0.342 122.571 122.820 0.155 0.000 1.898 87 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 87 A C 2.479 180.155 177.584 0.153 0.000 1.181 87 A CA 1.713 53.835 52.037 0.142 0.000 0.620 87 A CB -0.737 18.329 19.000 0.110 0.000 0.819 87 A HN 0.409 nan 8.150 nan 0.000 0.442 88 A N -0.681 122.247 122.820 0.181 0.000 1.898 88 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 88 A C 2.200 179.908 177.584 0.208 0.000 1.181 88 A CA 1.640 53.787 52.037 0.183 0.000 0.620 88 A CB -0.816 18.302 19.000 0.197 0.000 0.819 88 A HN 0.367 nan 8.150 nan 0.000 0.442 89 V N 0.131 120.193 119.914 0.245 0.000 2.427 89 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 89 V C 2.618 178.929 176.094 0.361 0.000 1.051 89 V CA 2.107 64.581 62.300 0.289 0.000 1.048 89 V CB -0.813 31.221 31.823 0.351 0.000 0.666 89 V HN 0.644 nan 8.190 nan 0.000 0.456 90 R N 0.343 121.022 120.500 0.299 0.000 2.091 90 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 90 R C 2.389 178.782 176.300 0.154 0.000 1.136 90 R CA 1.832 58.021 56.100 0.149 0.000 0.959 90 R CB -0.160 30.115 30.300 -0.042 0.000 0.856 90 R HN 0.457 nan 8.270 nan 0.000 0.437 91 K N -0.194 120.291 120.400 0.141 0.000 2.057 91 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 91 K C 2.311 178.995 176.600 0.140 0.000 1.049 91 K CA 1.585 57.937 56.287 0.110 0.000 0.931 91 K CB -0.049 32.503 32.500 0.087 0.000 0.714 91 K HN 0.195 nan 8.250 nan 0.000 0.440 92 R N -0.493 120.127 120.500 0.200 0.000 2.092 92 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 92 R C 2.199 178.702 176.300 0.338 0.000 1.119 92 R CA 1.059 57.300 56.100 0.235 0.000 0.970 92 R CB -0.306 30.161 30.300 0.278 0.000 0.864 92 R HN 0.125 nan 8.270 nan 0.000 0.440 93 F N 1.239 121.339 119.950 0.250 0.000 2.102 93 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 93 F C 2.737 178.800 175.800 0.438 0.000 1.105 93 F CA 1.645 59.857 58.000 0.352 0.000 1.239 93 F CB -0.608 38.573 39.000 0.302 0.000 0.991 93 F HN -0.074 nan 8.300 nan 0.000 0.474 94 S N -0.418 115.581 115.700 0.497 0.000 2.368 94 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 94 S C 2.301 177.057 174.600 0.260 0.000 1.030 94 S CA 1.507 59.885 58.200 0.296 0.000 0.999 94 S CB -0.341 62.923 63.200 0.107 0.000 0.844 94 S HN 0.339 nan 8.310 nan 0.000 0.459 95 R N -0.031 120.586 120.500 0.195 0.000 2.092 95 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 95 R C 1.880 178.311 176.300 0.219 0.000 1.119 95 R CA 1.844 57.980 56.100 0.061 0.000 0.970 95 R CB -1.265 28.898 30.300 -0.227 0.000 0.864 95 R HN 0.690 nan 8.270 nan 0.000 0.440 96 W N 0.609 122.046 121.300 0.228 0.000 2.338 96 W HA -0.126 4.535 4.660 0.001 0.000 0.304 96 W C 1.487 178.251 176.519 0.408 0.000 1.212 96 W CA 1.798 59.344 57.345 0.335 0.000 1.264 96 W CB -0.231 29.425 29.460 0.328 0.000 1.142 96 W HN 0.103 nan 8.180 nan 0.000 0.512 97 I N 0.538 121.352 120.570 0.406 0.000 2.118 97 I HA -0.396 3.773 4.170 -0.000 0.000 0.241 97 I C 2.474 178.643 176.117 0.086 0.000 1.070 97 I CA 1.796 63.227 61.300 0.218 0.000 1.327 97 I CB -0.942 37.229 38.000 0.285 0.000 1.034 97 I HN 0.020 nan 8.210 nan 0.000 0.405 98 L N 0.064 121.340 121.223 0.089 0.000 2.083 98 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 98 L C 2.194 179.097 176.870 0.054 0.000 1.083 98 L CA 1.153 56.023 54.840 0.051 0.000 0.752 98 L CB -0.739 41.333 42.059 0.023 0.000 0.899 98 L HN 0.274 nan 8.230 nan 0.000 0.433 99 D N -0.292 120.142 120.400 0.057 0.000 2.078 99 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 99 D C 2.165 178.570 176.300 0.174 0.000 0.990 99 D CA 1.826 55.882 54.000 0.093 0.000 0.827 99 D CB -0.424 40.468 40.800 0.155 0.000 0.975 99 D HN 0.186 nan 8.370 nan 0.000 0.451 100 T N 0.392 114.973 114.554 0.045 0.000 2.760 100 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 100 T C 2.070 176.935 174.700 0.275 0.000 1.047 100 T CA 1.604 63.774 62.100 0.118 0.000 1.139 100 T CB -0.193 68.499 68.868 -0.293 0.000 0.855 100 T HN 0.040 nan 8.240 nan 0.000 0.471 101 S N 0.625 116.443 115.700 0.197 0.000 2.425 101 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 101 S C 1.959 176.625 174.600 0.110 0.000 1.024 101 S CA 0.388 58.687 58.200 0.165 0.000 0.951 101 S CB -0.032 63.239 63.200 0.118 0.000 0.796 101 S HN 0.480 nan 8.310 nan 0.000 0.498 102 N N 0.433 119.199 118.700 0.110 0.000 2.571 102 N HA 0.132 4.872 4.740 -0.000 0.000 0.195 102 N C 0.072 175.636 175.510 0.090 0.000 1.040 102 N CA 0.268 53.361 53.050 0.071 0.000 0.890 102 N CB 0.182 38.696 38.487 0.045 0.000 1.233 102 N HN 0.145 nan 8.380 nan 0.000 0.435 103 R N 1.730 122.322 120.500 0.154 0.000 2.570 103 R HA 0.096 4.435 4.340 -0.000 0.000 0.277 103 R C 0.210 176.632 176.300 0.204 0.000 1.039 103 R CA 0.073 56.300 56.100 0.211 0.000 1.065 103 R CB 0.106 30.624 30.300 0.364 0.000 0.964 103 R HN 0.004 nan 8.270 nan 0.000 0.428 104 S N 2.265 118.057 115.700 0.154 0.000 2.537 104 S HA -0.014 4.456 4.470 -0.000 0.000 0.286 104 S C -0.171 174.522 174.600 0.155 0.000 1.299 104 S CA -0.238 58.017 58.200 0.092 0.000 1.067 104 S CB 0.114 63.370 63.200 0.093 0.000 0.864 104 S HN 0.284 nan 8.310 nan 0.000 0.494 105 Y N 4.519 124.611 120.300 -0.346 0.000 2.851 105 Y HA 0.154 4.706 4.550 0.002 0.000 0.369 105 Y C 0.853 176.671 175.900 -0.136 0.000 1.226 105 Y CA -1.732 55.975 58.100 -0.655 0.000 1.949 105 Y CB -1.358 36.465 38.460 -1.062 0.000 2.059 105 Y HN 0.638 nan 8.280 nan 0.000 0.420 106 D N -1.413 119.129 120.400 0.235 0.000 2.530 106 D HA 0.062 4.702 4.640 -0.000 0.000 0.282 106 D C 1.225 177.697 176.300 0.287 0.000 1.204 106 D CA -0.440 53.692 54.000 0.220 0.000 1.093 106 D CB 0.293 41.197 40.800 0.173 0.000 1.154 106 D HN 0.057 nan 8.370 nan 0.000 0.593 107 Q N -0.692 119.226 119.800 0.197 0.000 2.172 107 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 107 Q C 1.809 177.890 176.000 0.134 0.000 0.964 107 Q CA 2.018 57.919 55.803 0.163 0.000 0.855 107 Q CB -0.680 28.115 28.738 0.095 0.000 0.918 107 Q HN 0.547 nan 8.270 nan 0.000 0.444 108 A N -0.936 121.957 122.820 0.122 0.000 2.014 108 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 108 A C 1.832 179.366 177.584 -0.084 0.000 1.163 108 A CA 0.982 53.020 52.037 0.001 0.000 0.652 108 A CB -1.030 17.976 19.000 0.011 0.000 0.808 108 A HN 0.687 nan 8.150 nan 0.000 0.449 109 W N 0.587 121.881 121.300 -0.010 0.000 2.378 109 W HA -0.126 4.536 4.660 0.004 0.000 0.313 109 W C 1.698 178.277 176.519 0.099 0.000 1.197 109 W CA 1.836 59.235 57.345 0.091 0.000 1.304 109 W CB -0.310 29.270 29.460 0.201 0.000 1.148 109 W HN 0.229 nan 8.180 nan 0.000 0.494 110 L N 0.527 121.947 121.223 0.329 0.000 2.079 110 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 110 L C 2.166 179.125 176.870 0.149 0.000 1.081 110 L CA 1.638 56.629 54.840 0.252 0.000 0.752 110 L CB -0.848 41.463 42.059 0.420 0.000 0.896 110 L HN -0.051 nan 8.230 nan 0.000 0.433 111 D N -0.979 119.446 120.400 0.042 0.000 2.117 111 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 111 D C 1.922 178.221 176.300 -0.002 0.000 0.987 111 D CA 1.316 55.307 54.000 -0.015 0.000 0.829 111 D CB -0.124 40.644 40.800 -0.053 0.000 0.961 111 D HN 0.273 nan 8.370 nan 0.000 0.460 112 Y N 1.561 121.707 120.300 -0.257 0.000 2.314 112 Y HA -0.120 4.430 4.550 -0.001 0.000 0.293 112 Y C 2.243 178.051 175.900 -0.154 0.000 1.129 112 Y CA 0.992 58.936 58.100 -0.259 0.000 1.201 112 Y CB -0.033 38.196 38.460 -0.384 0.000 0.999 112 Y HN -0.118 nan 8.280 nan 0.000 0.541 113 Q N -0.991 118.726 119.800 -0.137 0.000 2.112 113 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 113 Q C 2.093 178.169 176.000 0.126 0.000 0.987 113 Q CA 2.004 57.801 55.803 -0.010 0.000 0.858 113 Q CB -1.080 27.579 28.738 -0.131 0.000 0.905 113 Q HN 0.647 nan 8.270 nan 0.000 0.420 114 Y N 1.660 121.967 120.300 0.011 0.000 2.200 114 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 114 Y C 2.343 178.113 175.900 -0.218 0.000 1.137 114 Y CA 1.883 59.941 58.100 -0.070 0.000 1.163 114 Y CB -0.181 38.105 38.460 -0.289 0.000 0.988 114 Y HN 0.121 nan 8.280 nan 0.000 0.518 115 E N 0.525 120.505 120.200 -0.367 0.000 2.058 115 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 115 E C 2.056 178.292 176.600 -0.607 0.000 0.997 115 E CA 2.207 58.296 56.400 -0.519 0.000 0.801 115 E CB -0.648 28.763 29.700 -0.480 0.000 0.746 115 E HN 0.611 nan 8.360 nan 0.000 0.450 116 I N 0.040 120.167 120.570 -0.738 0.000 2.226 116 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 116 I C 2.418 178.057 176.117 -0.796 0.000 1.100 116 I CA 1.225 62.017 61.300 -0.847 0.000 1.374 116 I CB -0.734 36.610 38.000 -1.093 0.000 1.057 116 I HN 0.288 nan 8.210 nan 0.000 0.413 117 G N 1.216 109.581 108.800 -0.724 0.000 2.440 117 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 117 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 117 G C 1.717 176.496 174.900 -0.202 0.000 1.154 117 G CA 0.645 45.556 45.100 -0.315 0.000 0.767 117 G HN 0.280 nan 8.290 nan 0.000 0.552 118 L N -0.366 120.642 121.223 -0.359 0.000 2.083 118 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 118 L C 3.113 179.852 176.870 -0.219 0.000 1.083 118 L CA 0.920 55.568 54.840 -0.320 0.000 0.752 118 L CB -0.263 41.511 42.059 -0.474 0.000 0.899 118 L HN 0.145 nan 8.230 nan 0.000 0.433 119 R N -1.208 119.137 120.500 -0.259 0.000 2.189 119 R HA -0.107 4.233 4.340 -0.000 0.000 0.218 119 R C 1.952 178.101 176.300 -0.252 0.000 1.074 119 R CA 0.827 56.778 56.100 -0.248 0.000 0.991 119 R CB -0.217 29.904 30.300 -0.299 0.000 0.883 119 R HN 0.430 nan 8.270 nan 0.000 0.457 120 H N -1.796 117.138 119.070 -0.228 0.000 2.525 120 H HA 0.034 4.590 4.556 -0.000 0.000 0.275 120 H C 0.373 175.712 175.328 0.019 0.000 0.984 120 H CA 0.585 56.562 56.048 -0.118 0.000 1.264 120 H CB 0.069 29.787 29.762 -0.074 0.000 1.432 120 H HN 0.123 nan 8.280 nan 0.000 0.549 121 H N 0.033 119.038 119.070 -0.108 0.000 2.495 121 H HA 0.145 4.701 4.556 0.000 0.000 0.350 121 H C 1.613 176.804 175.328 -0.229 0.000 1.202 121 H CA -0.627 55.205 56.048 -0.359 0.000 1.322 121 H CB 0.925 30.266 29.762 -0.701 0.000 1.544 121 H HN 0.147 nan 8.280 nan 0.000 0.565 122 R N 0.751 120.689 120.500 -0.936 0.000 2.189 122 R HA -0.094 4.246 4.340 -0.000 0.000 0.223 122 R C 0.962 177.023 176.300 -0.399 0.000 1.092 122 R CA 1.623 57.388 56.100 -0.559 0.000 0.989 122 R CB -0.663 29.336 30.300 -0.502 0.000 0.876 122 R HN 0.545 nan 8.270 nan 0.000 0.457 123 T N 1.014 115.339 114.554 -0.382 0.000 2.635 123 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 123 T C 1.448 176.056 174.700 -0.152 0.000 1.040 123 T CA 1.872 63.884 62.100 -0.147 0.000 1.156 123 T CB -0.034 68.829 68.868 -0.008 0.000 0.863 123 T HN 0.352 nan 8.240 nan 0.000 0.430 124 K N -0.137 120.163 120.400 -0.166 0.000 2.477 124 K HA 0.212 4.532 4.320 -0.000 0.000 0.208 124 K C 0.311 176.818 176.600 -0.155 0.000 1.117 124 K CA -0.191 56.001 56.287 -0.158 0.000 1.039 124 K CB 0.749 33.139 32.500 -0.184 0.000 0.937 124 K HN 0.151 nan 8.250 nan 0.000 0.570 125 K N 1.716 122.019 120.400 -0.163 0.000 2.436 125 K HA -0.035 4.285 4.320 -0.000 0.000 0.275 125 K C 0.091 176.610 176.600 -0.136 0.000 0.999 125 K CA 0.454 56.654 56.287 -0.145 0.000 0.980 125 K CB 0.356 32.772 32.500 -0.141 0.000 0.919 125 K HN 0.086 nan 8.250 nan 0.000 0.484 126 N N 1.439 120.063 118.700 -0.126 0.000 2.936 126 N HA -0.211 4.529 4.740 -0.000 0.000 0.236 126 N C 0.366 175.774 175.510 -0.170 0.000 0.930 126 N CA 1.581 54.502 53.050 -0.216 0.000 0.966 126 N CB -0.779 37.575 38.487 -0.222 0.000 1.090 126 N HN 0.674 nan 8.380 nan 0.000 0.592 127 Q N -0.679 119.050 119.800 -0.118 0.000 2.297 127 Q HA 0.156 4.495 4.340 -0.000 0.000 0.203 127 Q C 1.505 177.469 176.000 -0.060 0.000 0.931 127 Q CA 1.383 57.130 55.803 -0.092 0.000 0.885 127 Q CB 0.152 28.836 28.738 -0.090 0.000 0.991 127 Q HN 0.382 nan 8.270 nan 0.000 0.498 128 T N 1.559 116.089 114.554 -0.041 0.000 2.708 128 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 128 T C 0.897 175.614 174.700 0.028 0.000 1.037 128 T CA 1.460 63.560 62.100 0.001 0.000 1.146 128 T CB -0.119 68.761 68.868 0.020 0.000 0.865 128 T HN 0.236 nan 8.240 nan 0.000 0.435 129 D N 0.493 120.913 120.400 0.034 0.000 2.363 129 D HA 0.130 4.770 4.640 -0.000 0.000 0.214 129 D C 0.356 176.644 176.300 -0.020 0.000 1.093 129 D CA -0.025 54.003 54.000 0.048 0.000 0.837 129 D CB -0.098 40.791 40.800 0.147 0.000 0.948 129 D HN 0.199 nan 8.370 nan 0.000 0.507 130 N N 0.809 119.473 118.700 -0.061 0.000 2.756 130 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 130 N C -0.669 174.772 175.510 -0.115 0.000 1.062 130 N CA 0.592 53.597 53.050 -0.076 0.000 0.696 130 N CB -1.521 36.942 38.487 -0.040 0.000 0.946 130 N HN 0.159 nan 8.380 nan 0.000 0.548 131 V N -2.733 117.059 119.914 -0.203 0.000 3.103 131 V HA 0.731 4.851 4.120 -0.000 0.000 0.318 131 V C 0.350 176.285 176.094 -0.264 0.000 1.114 131 V CA -0.876 61.264 62.300 -0.268 0.000 1.020 131 V CB 2.057 33.590 31.823 -0.482 0.000 1.085 131 V HN 0.194 nan 8.190 nan 0.000 0.446 132 E N 1.313 121.377 120.200 -0.226 0.000 2.102 132 E HA 0.665 5.014 4.350 -0.000 0.000 0.263 132 E C -0.673 175.802 176.600 -0.208 0.000 0.894 132 E CA -0.064 56.226 56.400 -0.185 0.000 0.746 132 E CB 1.619 31.248 29.700 -0.119 0.000 1.129 132 E HN 0.834 nan 8.360 nan 0.000 0.416 133 S N 1.512 117.075 115.700 -0.229 0.000 2.688 133 S HA 0.388 4.858 4.470 -0.000 0.000 0.275 133 S C -0.817 173.670 174.600 -0.189 0.000 1.175 133 S CA -0.768 57.304 58.200 -0.214 0.000 0.818 133 S CB 1.057 64.098 63.200 -0.264 0.000 1.157 133 S HN 0.366 nan 8.310 nan 0.000 0.482 134 V N 1.354 121.132 119.914 -0.227 0.000 2.901 134 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 134 V C -2.008 174.026 176.094 -0.101 0.000 1.084 134 V CA -0.395 61.778 62.300 -0.211 0.000 1.184 134 V CB -0.105 31.453 31.823 -0.441 0.000 0.941 134 V HN 0.789 nan 8.190 nan 0.000 0.493 135 P HA 0.020 nan 4.420 nan 0.000 0.223 135 P C 0.271 177.533 177.300 -0.065 0.000 1.151 135 P CA 1.103 64.161 63.100 -0.070 0.000 0.787 135 P CB 0.088 31.753 31.700 -0.057 0.000 0.788 136 N N -0.627 118.090 118.700 0.028 0.000 2.446 136 N HA 0.178 4.918 4.740 -0.000 0.000 0.272 136 N C -1.499 174.140 175.510 0.215 0.000 1.127 136 N CA -0.528 52.558 53.050 0.060 0.000 0.896 136 N CB 1.472 39.980 38.487 0.035 0.000 1.658 136 N HN -0.274 nan 8.380 nan 0.000 0.483 137 I N 2.142 122.782 120.570 0.116 0.000 2.291 137 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 137 I C 1.448 177.642 176.117 0.129 0.000 1.050 137 I CA -0.734 60.469 61.300 -0.162 0.000 1.245 137 I CB 0.875 38.651 38.000 -0.374 0.000 1.405 137 I HN 0.504 nan 8.210 nan 0.000 0.478 138 G N 4.099 113.027 108.800 0.213 0.000 2.224 138 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.239 138 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.239 138 G C 0.407 175.332 174.900 0.042 0.000 1.240 138 G CA 0.044 45.290 45.100 0.243 0.000 0.896 138 G HN 0.716 nan 8.290 nan 0.000 0.496 139 Y N 2.917 123.106 120.300 -0.185 0.000 2.256 139 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 139 Y C 2.958 178.678 175.900 -0.299 0.000 1.155 139 Y CA 2.318 60.100 58.100 -0.529 0.000 1.203 139 Y CB -0.009 38.070 38.460 -0.634 0.000 0.980 139 Y HN 0.766 nan 8.280 nan 0.000 0.530 140 R N -1.385 118.944 120.500 -0.284 0.000 2.154 140 R HA -0.277 4.063 4.340 -0.000 0.000 0.248 140 R C 1.461 177.514 176.300 -0.412 0.000 1.155 140 R CA 2.258 58.141 56.100 -0.361 0.000 0.979 140 R CB -1.447 28.617 30.300 -0.393 0.000 0.869 140 R HN 0.385 nan 8.270 nan 0.000 0.452 141 Y N 0.564 120.726 120.300 -0.230 0.000 2.395 141 Y HA 0.054 4.603 4.550 -0.000 0.000 0.293 141 Y C 2.029 177.722 175.900 -0.346 0.000 1.123 141 Y CA 0.325 58.291 58.100 -0.222 0.000 1.227 141 Y CB -0.111 38.166 38.460 -0.305 0.000 1.012 141 Y HN -0.050 nan 8.280 nan 0.000 0.552 142 L N -1.181 119.801 121.223 -0.402 0.000 2.093 142 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 142 L C 2.270 178.943 176.870 -0.328 0.000 1.085 142 L CA 1.153 55.736 54.840 -0.428 0.000 0.755 142 L CB -0.944 40.755 42.059 -0.600 0.000 0.904 142 L HN 0.027 nan 8.230 nan 0.000 0.435 143 V N -0.661 118.974 119.914 -0.465 0.000 2.283 143 V HA -0.236 3.884 4.120 -0.000 0.000 0.243 143 V C 2.699 178.782 176.094 -0.018 0.000 1.039 143 V CA 1.458 63.619 62.300 -0.233 0.000 1.016 143 V CB -1.307 30.378 31.823 -0.229 0.000 0.650 143 V HN 0.458 nan 8.190 nan 0.000 0.449 144 A N -0.109 122.736 122.820 0.042 0.000 1.903 144 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 144 A C 2.020 179.786 177.584 0.303 0.000 1.191 144 A CA 2.182 54.335 52.037 0.194 0.000 0.638 144 A CB -0.887 18.287 19.000 0.289 0.000 0.823 144 A HN 0.462 nan 8.150 nan 0.000 0.451 145 F N 0.013 119.995 119.950 0.053 0.000 2.408 145 F HA -0.059 4.468 4.527 -0.001 0.000 0.300 145 F C 1.981 177.781 175.800 -0.001 0.000 1.090 145 F CA 0.143 58.173 58.000 0.051 0.000 1.427 145 F CB -0.520 38.504 39.000 0.040 0.000 1.070 145 F HN 0.168 nan 8.300 nan 0.000 0.549 146 I N -1.395 119.258 120.570 0.138 0.000 2.151 146 I HA -0.415 3.755 4.170 -0.000 0.000 0.243 146 I C 2.380 178.504 176.117 0.012 0.000 1.080 146 I CA 1.724 63.059 61.300 0.058 0.000 1.339 146 I CB -0.630 37.411 38.000 0.068 0.000 1.039 146 I HN 0.117 nan 8.210 nan 0.000 0.409 147 Y N 2.433 122.708 120.300 -0.042 0.000 2.089 147 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 147 Y C -0.388 175.439 175.900 -0.121 0.000 1.139 147 Y CA 1.947 59.990 58.100 -0.095 0.000 1.123 147 Y CB -1.514 36.900 38.460 -0.076 0.000 0.980 147 Y HN 0.087 nan 8.280 nan 0.000 0.493 148 P HA -0.179 nan 4.420 nan 0.000 0.217 148 P C 1.694 178.869 177.300 -0.209 0.000 1.150 148 P CA 1.627 64.532 63.100 -0.325 0.000 0.832 148 P CB -0.122 31.122 31.700 -0.760 0.000 0.787 149 I N -0.081 120.380 120.570 -0.181 0.000 2.286 149 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 149 I C 2.162 178.531 176.117 0.419 0.000 1.115 149 I CA 1.671 62.975 61.300 0.008 0.000 1.392 149 I CB -1.838 36.166 38.000 0.006 0.000 1.065 149 I HN 0.038 nan 8.210 nan 0.000 0.418 150 T N 1.241 115.900 114.554 0.176 0.000 2.643 150 T HA -0.013 4.337 4.350 -0.000 0.000 0.256 150 T C 2.092 176.936 174.700 0.239 0.000 1.061 150 T CA 1.495 63.738 62.100 0.238 0.000 1.163 150 T CB -0.425 68.311 68.868 -0.220 0.000 0.865 150 T HN 0.398 nan 8.240 nan 0.000 0.407 151 A N 1.873 124.591 122.820 -0.170 0.000 1.940 151 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 151 A C 2.552 180.140 177.584 0.008 0.000 1.176 151 A CA 2.405 54.342 52.037 -0.166 0.000 0.631 151 A CB -1.371 17.236 19.000 -0.656 0.000 0.814 151 A HN 0.660 nan 8.150 nan 0.000 0.446 152 T N -3.588 111.019 114.554 0.089 0.000 3.035 152 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 152 T C 1.581 176.476 174.700 0.324 0.000 1.109 152 T CA 1.577 63.804 62.100 0.212 0.000 1.119 152 T CB -0.259 68.799 68.868 0.318 0.000 0.900 152 T HN 0.228 nan 8.240 nan 0.000 0.503 153 M N 0.935 120.729 119.600 0.324 0.000 2.419 153 M HA 0.284 4.763 4.480 -0.000 0.000 0.264 153 M C 1.916 178.317 176.300 0.169 0.000 1.082 153 M CA 1.065 56.487 55.300 0.202 0.000 1.119 153 M CB -0.388 32.163 32.600 -0.082 0.000 1.398 153 M HN 0.174 nan 8.290 nan 0.000 0.453 154 K N 0.721 121.179 120.400 0.098 0.000 1.987 154 K HA -0.092 4.228 4.320 -0.000 0.000 0.216 154 K C -1.046 175.488 176.600 -0.110 0.000 1.051 154 K CA 2.122 58.339 56.287 -0.116 0.000 0.942 154 K CB -1.739 30.471 32.500 -0.483 0.000 0.722 154 K HN 0.175 nan 8.250 nan 0.000 0.444 155 P HA -0.148 nan 4.420 nan 0.000 0.217 155 P C 0.794 177.902 177.300 -0.320 0.000 1.148 155 P CA 1.370 64.304 63.100 -0.276 0.000 0.834 155 P CB -0.104 31.354 31.700 -0.403 0.000 0.783 156 F N -1.439 118.438 119.950 -0.122 0.000 2.206 156 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 156 F C 2.188 177.920 175.800 -0.112 0.000 1.090 156 F CA 0.921 58.843 58.000 -0.131 0.000 1.323 156 F CB -1.266 37.622 39.000 -0.186 0.000 1.028 156 F HN -0.200 nan 8.300 nan 0.000 0.492 157 L N -0.391 120.863 121.223 0.052 0.000 2.131 157 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 157 L C 2.562 179.431 176.870 -0.001 0.000 1.092 157 L CA 1.044 55.886 54.840 0.002 0.000 0.759 157 L CB -0.949 41.119 42.059 0.015 0.000 0.903 157 L HN 0.133 nan 8.230 nan 0.000 0.435 158 A N -0.703 122.104 122.820 -0.023 0.000 2.067 158 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 158 A C 2.314 179.898 177.584 -0.001 0.000 1.156 158 A CA 0.600 52.628 52.037 -0.016 0.000 0.683 158 A CB -0.231 18.732 19.000 -0.062 0.000 0.808 158 A HN 0.168 nan 8.150 nan 0.000 0.455 159 R N 0.328 120.819 120.500 -0.015 0.000 2.092 159 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 159 R C 1.394 177.716 176.300 0.036 0.000 1.119 159 R CA 1.156 57.248 56.100 -0.013 0.000 0.970 159 R CB -0.519 29.761 30.300 -0.034 0.000 0.864 159 R HN 0.475 nan 8.270 nan 0.000 0.440 160 K N 0.384 120.844 120.400 0.100 0.000 2.668 160 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 160 K C 0.189 176.870 176.600 0.134 0.000 1.016 160 K CA 0.575 56.955 56.287 0.155 0.000 1.131 160 K CB -0.223 32.431 32.500 0.256 0.000 0.891 160 K HN 0.399 nan 8.250 nan 0.000 0.499 161 G N 1.316 110.160 108.800 0.074 0.000 2.168 161 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 161 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 161 G C -0.038 174.854 174.900 -0.015 0.000 0.997 161 G CA 0.203 45.306 45.100 0.005 0.000 0.708 161 G HN 0.554 nan 8.290 nan 0.000 0.520 162 H N 0.408 119.480 119.070 0.004 0.000 2.671 162 H HA 0.321 4.877 4.556 -0.001 0.000 0.372 162 H C 1.380 176.717 175.328 0.016 0.000 1.227 162 H CA 0.966 57.024 56.048 0.017 0.000 1.426 162 H CB 0.676 30.458 29.762 0.034 0.000 1.480 162 H HN 0.412 nan 8.280 nan 0.000 0.611 163 T N 0.248 114.886 114.554 0.140 0.000 2.916 163 T HA 0.009 4.358 4.350 -0.000 0.000 0.303 163 T C -1.790 172.959 174.700 0.082 0.000 1.025 163 T CA -1.411 60.739 62.100 0.083 0.000 1.142 163 T CB 0.777 69.689 68.868 0.073 0.000 0.947 163 T HN 0.309 nan 8.240 nan 0.000 0.544 164 P HA -0.099 nan 4.420 nan 0.000 0.218 164 P C 0.968 178.284 177.300 0.026 0.000 1.146 164 P CA 1.130 64.247 63.100 0.029 0.000 0.813 164 P CB 0.113 31.820 31.700 0.012 0.000 0.778 165 E N -0.902 119.313 120.200 0.026 0.000 2.170 165 E HA -0.105 4.244 4.350 -0.000 0.000 0.191 165 E C 1.981 178.574 176.600 -0.013 0.000 0.981 165 E CA 0.634 57.036 56.400 0.002 0.000 0.830 165 E CB -0.603 29.095 29.700 -0.003 0.000 0.775 165 E HN 0.371 nan 8.360 nan 0.000 0.470 166 E N 0.519 120.752 120.200 0.056 0.000 2.106 166 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 166 E C 1.820 178.472 176.600 0.087 0.000 0.984 166 E CA 0.891 57.363 56.400 0.120 0.000 0.806 166 E CB 0.176 30.032 29.700 0.260 0.000 0.750 166 E HN 0.051 nan 8.360 nan 0.000 0.458 167 V N 1.159 121.121 119.914 0.079 0.000 2.255 167 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 167 V C 2.381 178.523 176.094 0.080 0.000 1.051 167 V CA 2.224 64.562 62.300 0.064 0.000 1.018 167 V CB -0.598 31.250 31.823 0.041 0.000 0.641 167 V HN 0.296 nan 8.190 nan 0.000 0.445 168 E N 0.389 120.623 120.200 0.056 0.000 2.118 168 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 168 E C 2.192 178.834 176.600 0.071 0.000 0.992 168 E CA 1.522 57.977 56.400 0.091 0.000 0.804 168 E CB -0.192 29.536 29.700 0.046 0.000 0.741 168 E HN 0.499 nan 8.360 nan 0.000 0.458 169 K N -0.612 119.741 120.400 -0.078 0.000 2.103 169 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 169 K C 2.248 178.797 176.600 -0.084 0.000 1.052 169 K CA 1.237 57.366 56.287 -0.265 0.000 0.945 169 K CB -0.141 31.843 32.500 -0.861 0.000 0.722 169 K HN 0.288 nan 8.250 nan 0.000 0.443 170 M N -0.334 119.317 119.600 0.085 0.000 2.132 170 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 170 M C 2.215 178.675 176.300 0.267 0.000 1.065 170 M CA 1.494 56.916 55.300 0.203 0.000 1.122 170 M CB -0.446 32.254 32.600 0.168 0.000 1.365 170 M HN 0.075 nan 8.290 nan 0.000 0.411 171 Y N 1.673 122.054 120.300 0.135 0.000 2.145 171 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 171 Y C 2.533 178.604 175.900 0.284 0.000 1.145 171 Y CA 1.665 59.887 58.100 0.203 0.000 1.148 171 Y CB -0.397 38.139 38.460 0.127 0.000 0.981 171 Y HN 0.193 nan 8.280 nan 0.000 0.507 172 Q N 0.308 120.166 119.800 0.096 0.000 2.096 172 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 172 Q C 2.582 178.599 176.000 0.029 0.000 0.982 172 Q CA 1.658 57.468 55.803 0.011 0.000 0.850 172 Q CB -1.130 27.606 28.738 -0.003 0.000 0.901 172 Q HN 0.618 nan 8.270 nan 0.000 0.422 173 A N 0.826 123.692 122.820 0.078 0.000 1.883 173 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 173 A C 1.902 179.645 177.584 0.266 0.000 1.186 173 A CA 1.324 53.437 52.037 0.127 0.000 0.624 173 A CB -1.241 17.838 19.000 0.131 0.000 0.822 173 A HN 0.640 nan 8.150 nan 0.000 0.444 174 W N -0.277 121.094 121.300 0.118 0.000 2.335 174 W HA -0.238 4.422 4.660 -0.001 0.000 0.311 174 W C 1.893 178.515 176.519 0.171 0.000 1.213 174 W CA 2.038 59.473 57.345 0.149 0.000 1.274 174 W CB -0.457 29.097 29.460 0.156 0.000 1.148 174 W HN 0.419 nan 8.180 nan 0.000 0.498 175 F N 2.146 122.041 119.950 -0.092 0.000 2.102 175 F HA -0.184 4.343 4.527 0.001 0.000 0.298 175 F C 2.226 177.944 175.800 -0.137 0.000 1.105 175 F CA 2.042 59.921 58.000 -0.202 0.000 1.239 175 F CB -0.883 37.907 39.000 -0.350 0.000 0.991 175 F HN -0.150 nan 8.300 nan 0.000 0.474 176 K N 0.126 120.503 120.400 -0.039 0.000 2.063 176 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 176 K C 2.261 178.865 176.600 0.007 0.000 1.048 176 K CA 1.485 57.738 56.287 -0.056 0.000 0.928 176 K CB -0.563 32.016 32.500 0.133 0.000 0.713 176 K HN 0.298 nan 8.250 nan 0.000 0.442 177 A N 0.784 123.630 122.820 0.043 0.000 1.968 177 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 177 A C 2.144 179.617 177.584 -0.185 0.000 1.169 177 A CA 1.669 53.675 52.037 -0.052 0.000 0.638 177 A CB -0.619 18.401 19.000 0.034 0.000 0.812 177 A HN 0.226 nan 8.150 nan 0.000 0.446 178 T N -0.336 114.054 114.554 -0.275 0.000 2.732 178 T HA -0.091 4.258 4.350 -0.000 0.000 0.261 178 T C 2.073 176.665 174.700 -0.180 0.000 1.040 178 T CA 1.851 63.801 62.100 -0.250 0.000 1.145 178 T CB -0.555 68.154 68.868 -0.265 0.000 0.866 178 T HN 0.516 nan 8.240 nan 0.000 0.427 179 T N 2.829 117.339 114.554 -0.073 0.000 2.665 179 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 179 T C 1.936 176.546 174.700 -0.150 0.000 1.035 179 T CA 1.292 63.349 62.100 -0.070 0.000 1.151 179 T CB -0.604 68.248 68.868 -0.026 0.000 0.862 179 T HN 0.161 nan 8.240 nan 0.000 0.438 180 L N 0.830 121.962 121.223 -0.152 0.000 2.042 180 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 180 L C 2.498 179.231 176.870 -0.228 0.000 1.076 180 L CA 1.795 56.541 54.840 -0.156 0.000 0.749 180 L CB -0.525 41.452 42.059 -0.136 0.000 0.893 180 L HN 0.275 nan 8.230 nan 0.000 0.432 181 Q N -1.228 118.373 119.800 -0.332 0.000 2.016 181 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 181 Q C 2.217 177.498 176.000 -1.197 0.000 0.978 181 Q CA 1.837 57.233 55.803 -0.679 0.000 0.833 181 Q CB -0.312 28.059 28.738 -0.611 0.000 0.895 181 Q HN 0.451 nan 8.270 nan 0.000 0.427 182 V N 1.310 120.635 119.914 -0.982 0.000 2.380 182 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 182 V C 2.260 178.251 176.094 -0.172 0.000 1.063 182 V CA 1.849 63.781 62.300 -0.614 0.000 1.055 182 V CB -1.027 30.597 31.823 -0.332 0.000 0.657 182 V HN 0.418 nan 8.190 nan 0.000 0.455 183 A N -0.455 122.267 122.820 -0.164 0.000 1.933 183 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 183 A C 2.200 179.848 177.584 0.107 0.000 1.175 183 A CA 1.818 53.844 52.037 -0.018 0.000 0.628 183 A CB -0.452 18.491 19.000 -0.094 0.000 0.814 183 A HN 0.522 nan 8.150 nan 0.000 0.444 184 L N -2.068 119.138 121.223 -0.028 0.000 2.109 184 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 184 L C 2.323 179.416 176.870 0.372 0.000 1.086 184 L CA 0.512 55.379 54.840 0.045 0.000 0.760 184 L CB -0.405 41.474 42.059 -0.300 0.000 0.910 184 L HN 0.561 nan 8.230 nan 0.000 0.437 185 W N -0.111 121.271 121.300 0.138 0.000 2.525 185 W HA -0.074 4.586 4.660 -0.000 0.000 0.259 185 W C 2.838 179.517 176.519 0.266 0.000 1.253 185 W CA 0.856 58.299 57.345 0.164 0.000 1.262 185 W CB -1.467 28.012 29.460 0.033 0.000 1.122 185 W HN 0.307 nan 8.180 nan 0.000 0.607 186 S N -1.105 114.849 115.700 0.423 0.000 2.474 186 S HA -0.267 4.203 4.470 -0.000 0.000 0.235 186 S C 1.770 176.429 174.600 0.099 0.000 0.997 186 S CA 0.918 59.125 58.200 0.011 0.000 0.949 186 S CB -1.116 62.017 63.200 -0.110 0.000 0.766 186 S HN 0.300 nan 8.310 nan 0.000 0.517 187 Y N 4.171 124.492 120.300 0.034 0.000 2.081 187 Y HA -0.099 4.451 4.550 0.000 0.000 0.280 187 Y C -0.606 175.189 175.900 -0.174 0.000 1.163 187 Y CA 2.454 60.363 58.100 -0.319 0.000 1.135 187 Y CB -1.158 37.044 38.460 -0.430 0.000 0.970 187 Y HN 0.302 nan 8.280 nan 0.000 0.498 188 P HA -0.163 nan 4.420 nan 0.000 0.223 188 P C 0.820 177.645 177.300 -0.792 0.000 1.151 188 P CA 1.684 64.571 63.100 -0.354 0.000 0.787 188 P CB -0.333 31.083 31.700 -0.474 0.000 0.788 189 Y N -0.318 119.652 120.300 -0.550 0.000 2.395 189 Y HA 0.002 4.552 4.550 -0.001 0.000 0.293 189 Y C 1.597 177.320 175.900 -0.296 0.000 1.123 189 Y CA 0.184 58.030 58.100 -0.424 0.000 1.227 189 Y CB -0.507 37.736 38.460 -0.361 0.000 1.012 189 Y HN -0.290 nan 8.280 nan 0.000 0.552 190 V N 1.580 121.388 119.914 -0.177 0.000 2.607 190 V HA 0.062 4.182 4.120 -0.000 0.000 0.289 190 V C 0.126 176.132 176.094 -0.147 0.000 1.053 190 V CA -1.497 60.717 62.300 -0.143 0.000 0.996 190 V CB 1.252 33.015 31.823 -0.099 0.000 0.995 190 V HN 0.108 nan 8.190 nan 0.000 0.476 191 K N 2.849 123.208 120.400 -0.068 0.000 2.489 191 K HA 0.027 4.346 4.320 -0.000 0.000 0.278 191 K C -0.273 176.310 176.600 -0.029 0.000 1.000 191 K CA 0.004 56.276 56.287 -0.025 0.000 1.012 191 K CB 0.147 32.648 32.500 0.003 0.000 0.903 191 K HN 0.592 nan 8.250 nan 0.000 0.485 192 Y N 1.493 121.729 120.300 -0.108 0.000 2.865 192 Y HA -0.076 4.474 4.550 -0.000 0.000 0.338 192 Y C 1.320 177.195 175.900 -0.041 0.000 1.269 192 Y CA 1.841 59.885 58.100 -0.093 0.000 1.585 192 Y CB -0.112 38.318 38.460 -0.050 0.000 1.224 192 Y HN 0.920 nan 8.280 nan 0.000 0.554 193 G N 4.233 112.702 108.800 -0.552 0.000 2.159 193 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 193 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 193 G C 0.477 175.287 174.900 -0.150 0.000 0.977 193 G CA 0.382 45.244 45.100 -0.396 0.000 0.652 193 G HN 0.636 nan 8.290 nan 0.000 0.531 194 D N -1.161 119.183 120.400 -0.094 0.000 2.398 194 D HA 0.287 4.927 4.640 -0.000 0.000 0.210 194 D C 0.884 177.182 176.300 -0.004 0.000 1.094 194 D CA -0.358 53.617 54.000 -0.043 0.000 0.839 194 D CB 0.230 41.009 40.800 -0.035 0.000 0.963 194 D HN 0.428 nan 8.370 nan 0.000 0.506 195 F N 0.000 119.864 119.950 -0.144 0.000 2.286 195 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 195 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 195 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574