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 1ryp_1_U DATA FIRST_RESID 4 DATA SEQUENCE GTGYDLSNSV FSPDGRNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVDHHP EGLSAREAVK QAAKIIYLAH DATA SEQUENCE EDNKEKDFEL EISWCSLSET NGLHKFVKGD LLQEAIDFAQ KEIN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.957 174.900 0.095 0.000 0.946 4 G CA 0.000 45.133 45.100 0.055 0.000 0.502 5 T N -4.725 109.831 114.554 0.002 0.000 2.573 5 T HA 0.683 5.033 4.350 -0.000 0.000 0.259 5 T C 1.289 175.889 174.700 -0.166 0.000 0.886 5 T CA 0.575 62.681 62.100 0.010 0.000 1.110 5 T CB 1.260 70.129 68.868 0.003 0.000 1.421 5 T HN 2.622 nan 8.240 nan 0.000 0.523 6 G N -0.547 108.183 108.800 -0.118 0.000 2.176 6 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 6 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 6 G C 0.518 175.301 174.900 -0.196 0.000 0.979 6 G CA 0.518 45.519 45.100 -0.165 0.000 0.641 6 G HN 0.769 nan 8.290 nan 0.000 0.530 7 Y N 1.636 121.842 120.300 -0.156 0.000 2.716 7 Y HA 0.088 4.638 4.550 -0.000 0.000 0.302 7 Y C 2.155 177.929 175.900 -0.211 0.000 1.160 7 Y CA 1.401 59.399 58.100 -0.171 0.000 1.362 7 Y CB 0.214 38.551 38.460 -0.205 0.000 0.988 7 Y HN 0.515 nan 8.280 nan 0.000 0.546 8 D N -1.499 118.839 120.400 -0.103 0.000 2.440 8 D HA 0.053 4.693 4.640 -0.000 0.000 0.216 8 D C 0.972 177.254 176.300 -0.030 0.000 1.150 8 D CA 0.185 54.121 54.000 -0.107 0.000 0.832 8 D CB -0.544 40.163 40.800 -0.155 0.000 0.992 8 D HN 0.357 nan 8.370 nan 0.000 0.502 9 L N -0.565 120.643 121.223 -0.025 0.000 2.463 9 L HA 0.219 4.559 4.340 -0.000 0.000 0.219 9 L C 0.679 177.541 176.870 -0.013 0.000 1.088 9 L CA 0.281 55.119 54.840 -0.003 0.000 0.849 9 L CB 0.247 42.296 42.059 -0.017 0.000 1.012 9 L HN -0.140 nan 8.230 nan 0.000 0.468 10 S N -0.458 115.226 115.700 -0.028 0.000 2.500 10 S HA 0.248 4.718 4.470 -0.000 0.000 0.301 10 S C 0.422 174.999 174.600 -0.037 0.000 1.092 10 S CA -0.701 57.482 58.200 -0.028 0.000 1.030 10 S CB 1.957 65.139 63.200 -0.029 0.000 1.031 10 S HN 0.105 nan 8.310 nan 0.000 0.483 11 N N 2.743 121.418 118.700 -0.041 0.000 2.005 11 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 11 N C 1.847 177.298 175.510 -0.099 0.000 1.088 11 N CA 2.561 55.573 53.050 -0.062 0.000 0.889 11 N CB -0.802 37.654 38.487 -0.052 0.000 1.069 11 N HN 0.682 nan 8.380 nan 0.000 0.444 12 S N -0.194 115.433 115.700 -0.122 0.000 2.547 12 S HA -0.080 4.390 4.470 -0.000 0.000 0.255 12 S C 0.858 175.312 174.600 -0.244 0.000 0.977 12 S CA 0.258 58.333 58.200 -0.209 0.000 0.960 12 S CB -1.020 62.061 63.200 -0.198 0.000 0.746 12 S HN 0.196 nan 8.310 nan 0.000 0.532 13 V N 2.721 122.563 119.914 -0.121 0.000 2.521 13 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 13 V C 0.186 176.286 176.094 0.009 0.000 1.034 13 V CA -0.332 61.954 62.300 -0.023 0.000 1.045 13 V CB -0.682 31.179 31.823 0.064 0.000 0.974 13 V HN 0.319 nan 8.190 nan 0.000 0.480 14 F N 3.735 123.737 119.950 0.088 0.000 2.427 14 F HA 0.346 4.873 4.527 -0.000 0.000 0.352 14 F C 1.116 176.943 175.800 0.045 0.000 1.100 14 F CA 0.019 58.056 58.000 0.062 0.000 1.191 14 F CB 1.196 40.213 39.000 0.029 0.000 1.128 14 F HN 0.635 nan 8.300 nan 0.000 0.533 15 S N 3.476 119.291 115.700 0.191 0.000 2.645 15 S HA 0.348 4.818 4.470 -0.000 0.000 0.266 15 S C -1.951 172.494 174.600 -0.258 0.000 1.258 15 S CA -1.161 56.922 58.200 -0.196 0.000 0.990 15 S CB 1.193 64.429 63.200 0.060 0.000 0.967 15 S HN 0.384 nan 8.310 nan 0.000 0.556 16 P HA -0.077 nan 4.420 nan 0.000 0.221 16 P C 0.428 177.659 177.300 -0.114 0.000 1.145 16 P CA 1.212 64.149 63.100 -0.272 0.000 0.795 16 P CB -0.136 31.394 31.700 -0.282 0.000 0.775 17 D N -2.444 117.927 120.400 -0.049 0.000 2.388 17 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 17 D C 1.182 177.499 176.300 0.028 0.000 1.133 17 D CA 0.143 54.145 54.000 0.002 0.000 0.831 17 D CB -0.727 40.095 40.800 0.036 0.000 0.962 17 D HN 0.152 nan 8.370 nan 0.000 0.502 18 G N 0.923 109.750 108.800 0.045 0.000 2.143 18 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 18 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 18 G C 0.162 175.213 174.900 0.252 0.000 0.991 18 G CA -0.083 45.081 45.100 0.108 0.000 0.689 18 G HN 0.439 nan 8.290 nan 0.000 0.522 19 R N -0.507 120.126 120.500 0.221 0.000 2.643 19 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 19 R C -0.187 176.221 176.300 0.179 0.000 0.995 19 R CA -0.819 55.363 56.100 0.137 0.000 1.032 19 R CB 0.649 30.931 30.300 -0.031 0.000 1.126 19 R HN 0.105 nan 8.270 nan 0.000 0.505 20 N N 2.064 120.783 118.700 0.033 0.000 2.816 20 N HA 0.084 4.824 4.740 -0.000 0.000 0.236 20 N C -0.058 175.431 175.510 -0.035 0.000 1.076 20 N CA -0.284 52.759 53.050 -0.012 0.000 0.902 20 N CB 0.223 38.633 38.487 -0.128 0.000 1.149 20 N HN 0.453 nan 8.380 nan 0.000 0.506 21 F N 0.993 120.834 119.950 -0.183 0.000 2.147 21 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 21 F C 2.291 177.733 175.800 -0.596 0.000 1.084 21 F CA 1.242 59.016 58.000 -0.377 0.000 1.268 21 F CB 0.036 38.788 39.000 -0.414 0.000 1.009 21 F HN 0.509 nan 8.300 nan 0.000 0.486 22 Q N -0.247 119.413 119.800 -0.233 0.000 2.224 22 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 22 Q C 2.598 178.543 176.000 -0.093 0.000 0.970 22 Q CA 1.070 56.753 55.803 -0.200 0.000 0.865 22 Q CB -0.650 28.032 28.738 -0.093 0.000 0.922 22 Q HN 0.324 nan 8.270 nan 0.000 0.445 23 V N 1.024 120.887 119.914 -0.085 0.000 2.379 23 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 23 V C 2.035 178.126 176.094 -0.005 0.000 1.044 23 V CA 1.544 63.825 62.300 -0.031 0.000 1.036 23 V CB -0.328 31.471 31.823 -0.039 0.000 0.664 23 V HN 0.359 nan 8.190 nan 0.000 0.453 24 E N -0.795 119.370 120.200 -0.058 0.000 2.150 24 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 24 E C 2.094 178.810 176.600 0.193 0.000 0.985 24 E CA 1.180 57.578 56.400 -0.003 0.000 0.814 24 E CB -0.089 29.521 29.700 -0.150 0.000 0.752 24 E HN 0.627 nan 8.360 nan 0.000 0.466 25 Y N 0.016 120.324 120.300 0.013 0.000 2.457 25 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 25 Y C 2.208 178.125 175.900 0.028 0.000 1.125 25 Y CA 0.289 58.409 58.100 0.034 0.000 1.254 25 Y CB -0.813 37.683 38.460 0.059 0.000 1.012 25 Y HN 0.019 nan 8.280 nan 0.000 0.555 26 A N -0.213 122.714 122.820 0.178 0.000 1.898 26 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 26 A C 2.470 180.116 177.584 0.103 0.000 1.181 26 A CA 1.671 53.776 52.037 0.114 0.000 0.620 26 A CB -1.073 17.976 19.000 0.082 0.000 0.819 26 A HN 0.179 nan 8.150 nan 0.000 0.442 27 V N 0.725 120.699 119.914 0.099 0.000 2.380 27 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 27 V C 2.491 178.632 176.094 0.078 0.000 1.063 27 V CA 2.210 64.560 62.300 0.085 0.000 1.055 27 V CB -0.642 31.224 31.823 0.072 0.000 0.657 27 V HN 0.441 nan 8.190 nan 0.000 0.455 28 K N 0.267 120.717 120.400 0.084 0.000 2.097 28 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 28 K C 2.262 178.892 176.600 0.050 0.000 1.049 28 K CA 1.511 57.831 56.287 0.055 0.000 0.933 28 K CB -0.620 31.899 32.500 0.031 0.000 0.717 28 K HN 0.511 nan 8.250 nan 0.000 0.442 29 A N 0.966 123.823 122.820 0.062 0.000 2.015 29 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 29 A C 2.425 180.048 177.584 0.065 0.000 1.163 29 A CA 1.153 53.224 52.037 0.057 0.000 0.646 29 A CB -0.392 18.645 19.000 0.062 0.000 0.806 29 A HN 0.055 nan 8.150 nan 0.000 0.448 30 V N 0.138 120.096 119.914 0.074 0.000 2.323 30 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 30 V C 2.171 178.306 176.094 0.068 0.000 1.041 30 V CA 2.070 64.419 62.300 0.081 0.000 1.025 30 V CB -0.877 30.998 31.823 0.087 0.000 0.656 30 V HN 0.633 nan 8.190 nan 0.000 0.451 31 E N 0.310 120.544 120.200 0.057 0.000 2.401 31 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 31 E C 1.720 178.342 176.600 0.037 0.000 1.023 31 E CA 0.640 57.066 56.400 0.044 0.000 0.859 31 E CB -0.202 29.521 29.700 0.037 0.000 0.780 31 E HN 0.585 nan 8.360 nan 0.000 0.523 32 N N 0.485 119.209 118.700 0.039 0.000 2.270 32 N HA 0.007 4.747 4.740 -0.000 0.000 0.198 32 N C 0.002 175.537 175.510 0.041 0.000 1.117 32 N CA -0.076 52.994 53.050 0.033 0.000 0.845 32 N CB 0.539 39.043 38.487 0.028 0.000 0.980 32 N HN 0.020 nan 8.380 nan 0.000 0.486 33 G N -0.620 108.211 108.800 0.052 0.000 2.537 33 G HA2 0.286 4.246 3.960 -0.000 0.000 0.323 33 G HA3 0.286 4.246 3.960 -0.000 0.000 0.323 33 G C -0.439 174.494 174.900 0.056 0.000 1.207 33 G CA -0.227 44.910 45.100 0.061 0.000 0.976 33 G HN 0.008 nan 8.290 nan 0.000 0.487 34 T N 0.166 114.755 114.554 0.058 0.000 2.906 34 T HA 0.238 4.588 4.350 -0.000 0.000 0.329 34 T C 0.974 175.702 174.700 0.046 0.000 1.091 34 T CA 0.873 63.003 62.100 0.050 0.000 1.127 34 T CB 0.430 69.329 68.868 0.052 0.000 1.035 34 T HN 0.725 nan 8.240 nan 0.000 0.547 35 T N 1.436 116.010 114.554 0.034 0.000 2.882 35 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 35 T C -0.288 174.434 174.700 0.036 0.000 0.992 35 T CA -0.626 61.494 62.100 0.032 0.000 1.076 35 T CB 0.440 69.320 68.868 0.021 0.000 0.961 35 T HN 0.697 nan 8.240 nan 0.000 0.490 36 S N 4.150 119.874 115.700 0.040 0.000 2.564 36 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 36 S C -0.637 173.992 174.600 0.049 0.000 1.124 36 S CA -0.931 57.297 58.200 0.047 0.000 0.869 36 S CB 1.154 64.378 63.200 0.039 0.000 1.105 36 S HN 1.088 nan 8.310 nan 0.000 0.472 37 I N -1.978 118.629 120.570 0.061 0.000 3.354 37 I HA 1.014 5.184 4.170 -0.000 0.000 0.316 37 I C -0.269 175.882 176.117 0.057 0.000 1.182 37 I CA -1.307 60.016 61.300 0.039 0.000 0.942 37 I CB 1.762 39.773 38.000 0.020 0.000 1.299 37 I HN 0.955 nan 8.210 nan 0.000 0.473 38 G N 1.854 110.647 108.800 -0.013 0.000 2.753 38 G HA2 0.714 4.674 3.960 -0.000 0.000 0.297 38 G HA3 0.714 4.674 3.960 -0.000 0.000 0.297 38 G C -1.550 173.269 174.900 -0.133 0.000 1.430 38 G CA -0.565 44.473 45.100 -0.104 0.000 1.040 38 G HN 0.606 nan 8.290 nan 0.000 0.530 39 I N 1.466 121.912 120.570 -0.207 0.000 2.447 39 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 39 I C 0.024 176.042 176.117 -0.166 0.000 1.023 39 I CA -0.867 60.351 61.300 -0.138 0.000 1.083 39 I CB 2.413 40.346 38.000 -0.111 0.000 1.245 39 I HN 0.368 nan 8.210 nan 0.000 0.434 40 K N 5.894 126.227 120.400 -0.111 0.000 2.174 40 K HA 0.578 4.898 4.320 -0.000 0.000 0.275 40 K C -0.385 176.165 176.600 -0.083 0.000 1.015 40 K CA -0.404 55.822 56.287 -0.103 0.000 0.933 40 K CB 1.310 33.764 32.500 -0.077 0.000 1.025 40 K HN 0.896 nan 8.250 nan 0.000 0.463 41 C N 1.273 120.527 119.300 -0.077 0.000 2.967 41 C HA 0.388 4.848 4.460 -0.000 0.000 0.372 41 C C 1.539 176.497 174.990 -0.054 0.000 1.455 41 C CA -0.508 58.474 59.018 -0.061 0.000 1.638 41 C CB 0.220 27.930 27.740 -0.050 0.000 2.096 41 C HN 1.077 nan 8.230 nan 0.000 0.466 42 N N 0.518 119.191 118.700 -0.044 0.000 2.513 42 N HA -0.133 4.607 4.740 -0.000 0.000 0.187 42 N C 0.224 175.709 175.510 -0.041 0.000 1.056 42 N CA 1.587 54.615 53.050 -0.038 0.000 0.907 42 N CB -0.301 38.170 38.487 -0.027 0.000 0.954 42 N HN 0.912 nan 8.380 nan 0.000 0.445 43 D N -2.026 118.347 120.400 -0.045 0.000 2.936 43 D HA 0.211 4.851 4.640 -0.000 0.000 0.297 43 D C 0.116 176.386 176.300 -0.050 0.000 1.677 43 D CA -0.272 53.700 54.000 -0.047 0.000 0.821 43 D CB 0.115 40.889 40.800 -0.044 0.000 1.358 43 D HN 0.277 nan 8.370 nan 0.000 0.448 44 G N -0.648 108.123 108.800 -0.049 0.000 2.494 44 G HA2 0.620 4.580 3.960 -0.000 0.000 0.308 44 G HA3 0.620 4.580 3.960 -0.000 0.000 0.308 44 G C -1.601 173.268 174.900 -0.051 0.000 1.263 44 G CA -0.073 45.003 45.100 -0.041 0.000 0.840 44 G HN 0.741 nan 8.290 nan 0.000 0.479 45 V N -2.931 116.945 119.914 -0.063 0.000 3.087 45 V HA 0.905 5.024 4.120 -0.000 0.000 0.306 45 V C -0.861 175.052 176.094 -0.301 0.000 1.187 45 V CA -1.028 61.144 62.300 -0.213 0.000 0.999 45 V CB 1.374 33.041 31.823 -0.260 0.000 1.049 45 V HN 0.982 nan 8.190 nan 0.000 0.431 46 V N 2.518 122.138 119.914 -0.491 0.000 2.709 46 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 46 V C -1.119 174.563 176.094 -0.687 0.000 1.062 46 V CA -0.269 61.795 62.300 -0.393 0.000 0.901 46 V CB 1.832 33.553 31.823 -0.170 0.000 1.003 46 V HN 0.795 nan 8.190 nan 0.000 0.425 47 F N 2.129 122.092 119.950 0.022 0.000 2.532 47 F HA 0.905 5.432 4.527 -0.000 0.000 0.321 47 F C 0.326 176.114 175.800 -0.020 0.000 1.089 47 F CA -0.598 57.404 58.000 0.004 0.000 0.926 47 F CB 2.220 41.231 39.000 0.017 0.000 1.168 47 F HN 0.629 nan 8.300 nan 0.000 0.459 48 A N 1.678 124.584 122.820 0.143 0.000 2.549 48 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 48 A C -1.957 175.678 177.584 0.085 0.000 1.061 48 A CA -0.835 51.253 52.037 0.086 0.000 0.690 48 A CB 1.964 20.993 19.000 0.049 0.000 1.287 48 A HN 0.813 nan 8.150 nan 0.000 0.402 49 V N 0.940 120.897 119.914 0.071 0.000 3.012 49 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 49 V C -0.788 175.346 176.094 0.066 0.000 1.166 49 V CA -0.492 61.841 62.300 0.055 0.000 0.974 49 V CB 1.891 33.728 31.823 0.025 0.000 1.040 49 V HN 1.079 nan 8.190 nan 0.000 0.428 50 E N 4.731 124.970 120.200 0.065 0.000 2.200 50 E HA 0.418 4.768 4.350 -0.000 0.000 0.283 50 E C -1.007 175.641 176.600 0.079 0.000 1.015 50 E CA -0.584 55.875 56.400 0.099 0.000 0.819 50 E CB 1.031 30.737 29.700 0.010 0.000 1.081 50 E HN 0.625 nan 8.360 nan 0.000 0.397 51 K N 5.002 125.456 120.400 0.091 0.000 2.339 51 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 51 K C -0.433 176.208 176.600 0.068 0.000 0.986 51 K CA -0.573 55.747 56.287 0.055 0.000 0.866 51 K CB 1.462 33.977 32.500 0.025 0.000 1.103 51 K HN 0.489 nan 8.250 nan 0.000 0.441 52 L N 4.397 125.660 121.223 0.066 0.000 2.380 52 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 52 L C 0.317 177.223 176.870 0.060 0.000 1.138 52 L CA -0.362 54.523 54.840 0.077 0.000 0.832 52 L CB 0.473 42.578 42.059 0.076 0.000 1.124 52 L HN 0.531 nan 8.230 nan 0.000 0.454 53 I N 3.176 123.786 120.570 0.067 0.000 2.224 53 I HA 0.003 4.173 4.170 -0.000 0.000 0.293 53 I C 1.259 177.404 176.117 0.047 0.000 1.155 53 I CA -0.083 61.245 61.300 0.047 0.000 1.297 53 I CB 0.424 38.449 38.000 0.041 0.000 1.487 53 I HN 0.714 nan 8.210 nan 0.000 0.564 54 T N 1.629 116.207 114.554 0.041 0.000 2.869 54 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 54 T C 0.810 175.529 174.700 0.031 0.000 1.082 54 T CA 1.321 63.443 62.100 0.036 0.000 1.123 54 T CB -0.131 68.757 68.868 0.032 0.000 0.856 54 T HN 0.654 nan 8.240 nan 0.000 0.499 55 S N -1.537 114.179 115.700 0.028 0.000 2.645 55 S HA 0.235 4.705 4.470 -0.000 0.000 0.268 55 S C -0.311 174.301 174.600 0.019 0.000 1.110 55 S CA -0.871 57.343 58.200 0.023 0.000 0.823 55 S CB 0.689 63.900 63.200 0.019 0.000 1.091 55 S HN -0.098 nan 8.310 nan 0.000 0.466 56 K N 1.213 121.623 120.400 0.017 0.000 2.439 56 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 56 K C 1.561 178.166 176.600 0.008 0.000 1.041 56 K CA 0.667 56.961 56.287 0.012 0.000 0.970 56 K CB -0.435 32.073 32.500 0.012 0.000 0.773 56 K HN 0.585 nan 8.250 nan 0.000 0.479 57 L N 0.710 121.938 121.223 0.009 0.000 2.376 57 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 57 L C 0.527 177.401 176.870 0.006 0.000 1.133 57 L CA 0.023 54.868 54.840 0.007 0.000 0.816 57 L CB -0.275 41.789 42.059 0.009 0.000 0.933 57 L HN 0.008 nan 8.230 nan 0.000 0.449 58 L N 0.454 121.681 121.223 0.006 0.000 2.477 58 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 58 L C 0.102 176.970 176.870 -0.002 0.000 1.157 58 L CA 0.464 55.306 54.840 0.004 0.000 0.889 58 L CB 0.818 42.881 42.059 0.006 0.000 1.158 58 L HN -0.227 nan 8.230 nan 0.000 0.473 59 V N 6.987 126.898 119.914 -0.004 0.000 2.485 59 V HA 0.078 4.198 4.120 -0.000 0.000 0.287 59 V C -1.816 174.270 176.094 -0.014 0.000 1.022 59 V CA -1.250 61.044 62.300 -0.009 0.000 1.067 59 V CB 0.119 31.936 31.823 -0.010 0.000 0.967 59 V HN 0.679 nan 8.190 nan 0.000 0.479 60 P HA 0.106 nan 4.420 nan 0.000 0.267 60 P C 0.261 177.542 177.300 -0.031 0.000 1.209 60 P CA 0.212 63.297 63.100 -0.026 0.000 0.763 60 P CB 0.314 31.998 31.700 -0.027 0.000 0.816 61 Q N 1.003 120.782 119.800 -0.036 0.000 2.429 61 Q HA -0.205 4.135 4.340 -0.000 0.000 0.232 61 Q C 0.695 176.667 176.000 -0.046 0.000 0.724 61 Q CA 1.104 56.883 55.803 -0.040 0.000 1.287 61 Q CB -1.467 27.247 28.738 -0.040 0.000 1.429 61 Q HN 0.574 nan 8.270 nan 0.000 0.721 62 K N 0.342 120.720 120.400 -0.037 0.000 2.276 62 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 62 K C 0.719 177.298 176.600 -0.035 0.000 1.052 62 K CA 0.112 56.375 56.287 -0.040 0.000 0.984 62 K CB 0.293 32.776 32.500 -0.028 0.000 0.836 62 K HN 0.213 nan 8.250 nan 0.000 0.490 63 N N 2.669 121.358 118.700 -0.019 0.000 3.303 63 N HA 0.045 4.785 4.740 -0.000 0.000 0.304 63 N C -0.436 175.073 175.510 -0.003 0.000 1.302 63 N CA 0.065 53.112 53.050 -0.005 0.000 1.213 63 N CB 0.400 38.892 38.487 0.009 0.000 1.481 63 N HN -0.155 nan 8.380 nan 0.000 0.546 64 V N 1.412 121.311 119.914 -0.026 0.000 2.694 64 V HA -0.089 4.031 4.120 -0.000 0.000 0.306 64 V C 1.425 177.540 176.094 0.034 0.000 1.054 64 V CA 0.612 62.902 62.300 -0.017 0.000 1.161 64 V CB 0.752 32.499 31.823 -0.126 0.000 0.916 64 V HN 0.398 nan 8.190 nan 0.000 0.490 65 K N 3.343 123.782 120.400 0.065 0.000 2.387 65 K HA 0.369 4.689 4.320 -0.000 0.000 0.197 65 K C 0.431 177.019 176.600 -0.021 0.000 1.127 65 K CA 0.038 56.333 56.287 0.013 0.000 0.950 65 K CB 0.410 32.891 32.500 -0.031 0.000 1.017 65 K HN 0.509 nan 8.250 nan 0.000 0.519 66 I N 2.492 123.132 120.570 0.118 0.000 2.634 66 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 66 I C -0.014 176.231 176.117 0.214 0.000 1.124 66 I CA 0.337 61.686 61.300 0.082 0.000 1.417 66 I CB 0.640 38.705 38.000 0.108 0.000 1.396 66 I HN 0.149 nan 8.210 nan 0.000 0.571 67 Q N 3.819 123.630 119.800 0.018 0.000 2.394 67 Q HA 0.544 4.884 4.340 -0.000 0.000 0.273 67 Q C -1.158 174.738 176.000 -0.173 0.000 1.089 67 Q CA -0.726 55.107 55.803 0.049 0.000 0.812 67 Q CB 3.415 32.186 28.738 0.055 0.000 1.353 67 Q HN 0.491 nan 8.270 nan 0.000 0.438 68 V N 1.815 121.659 119.914 -0.118 0.000 2.716 68 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 68 V C -1.032 174.941 176.094 -0.201 0.000 1.053 68 V CA -0.403 61.719 62.300 -0.297 0.000 0.984 68 V CB 1.807 33.585 31.823 -0.076 0.000 1.021 68 V HN 0.558 nan 8.190 nan 0.000 0.467 69 V N 6.077 125.823 119.914 -0.279 0.000 2.531 69 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 69 V C 0.306 176.281 176.094 -0.198 0.000 1.034 69 V CA 0.073 62.211 62.300 -0.270 0.000 0.865 69 V CB 1.149 32.676 31.823 -0.494 0.000 0.995 69 V HN 1.187 nan 8.190 nan 0.000 0.424 70 D N 3.220 123.563 120.400 -0.094 0.000 3.798 70 D HA -0.257 4.383 4.640 -0.000 0.000 0.150 70 D C 0.953 177.272 176.300 0.032 0.000 0.953 70 D CA 2.102 56.098 54.000 -0.007 0.000 1.089 70 D CB 0.015 40.855 40.800 0.066 0.000 0.535 70 D HN 0.660 nan 8.370 nan 0.000 0.563 71 R N -0.958 119.604 120.500 0.104 0.000 2.521 71 R HA 0.104 4.444 4.340 -0.000 0.000 0.289 71 R C 1.050 177.457 176.300 0.178 0.000 0.936 71 R CA 0.568 56.726 56.100 0.097 0.000 1.089 71 R CB 0.272 30.595 30.300 0.038 0.000 1.348 71 R HN 0.434 nan 8.270 nan 0.000 0.536 72 H N -1.250 117.788 119.070 -0.053 0.000 2.784 72 H HA 0.373 4.929 4.556 -0.000 0.000 0.273 72 H C 0.008 175.311 175.328 -0.043 0.000 1.112 72 H CA -0.442 55.592 56.048 -0.023 0.000 1.162 72 H CB 0.215 29.959 29.762 -0.031 0.000 1.586 72 H HN -0.021 nan 8.280 nan 0.000 0.548 73 I N 1.074 121.443 120.570 -0.336 0.000 2.509 73 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 73 I C 0.158 175.971 176.117 -0.506 0.000 1.020 73 I CA -1.101 59.924 61.300 -0.458 0.000 1.088 73 I CB 2.441 39.975 38.000 -0.777 0.000 1.267 73 I HN 0.252 nan 8.210 nan 0.000 0.430 74 G N 4.150 112.642 108.800 -0.514 0.000 2.452 74 G HA2 0.631 4.591 3.960 -0.000 0.000 0.324 74 G HA3 0.631 4.591 3.960 -0.000 0.000 0.324 74 G C -1.457 172.922 174.900 -0.868 0.000 1.214 74 G CA -0.283 44.240 45.100 -0.963 0.000 0.947 74 G HN 0.641 nan 8.290 nan 0.000 0.478 75 C N 0.831 119.749 119.300 -0.636 0.000 2.535 75 C HA 0.776 5.236 4.460 -0.000 0.000 0.319 75 C C -0.266 174.556 174.990 -0.280 0.000 1.171 75 C CA -0.634 58.202 59.018 -0.302 0.000 1.394 75 C CB 0.851 28.550 27.740 -0.068 0.000 1.990 75 C HN 0.649 nan 8.230 nan 0.000 0.466 76 V N 4.405 124.204 119.914 -0.192 0.000 2.971 76 V HA 0.887 5.006 4.120 -0.000 0.000 0.309 76 V C -1.751 174.261 176.094 -0.138 0.000 1.130 76 V CA -0.348 61.773 62.300 -0.300 0.000 0.964 76 V CB 2.291 34.031 31.823 -0.138 0.000 1.029 76 V HN 0.921 nan 8.190 nan 0.000 0.427 77 Y N 1.484 121.815 120.300 0.053 0.000 2.655 77 Y HA 0.869 5.419 4.550 -0.000 0.000 0.336 77 Y C -0.556 175.381 175.900 0.062 0.000 1.154 77 Y CA -1.259 56.877 58.100 0.059 0.000 1.055 77 Y CB 1.495 39.983 38.460 0.048 0.000 1.295 77 Y HN 0.395 nan 8.280 nan 0.000 0.465 78 S N 0.170 116.036 115.700 0.277 0.000 2.526 78 S HA 0.880 5.350 4.470 -0.000 0.000 0.293 78 S C 0.131 174.849 174.600 0.196 0.000 1.092 78 S CA -0.107 58.207 58.200 0.191 0.000 0.980 78 S CB 1.393 64.663 63.200 0.117 0.000 1.048 78 S HN 1.614 nan 8.310 nan 0.000 0.483 79 G N 1.456 110.356 108.800 0.167 0.000 2.204 79 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.153 79 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.153 79 G C -1.608 173.368 174.900 0.127 0.000 1.295 79 G CA -1.051 44.127 45.100 0.131 0.000 1.257 79 G HN 0.649 nan 8.290 nan 0.000 0.495 80 L N 2.517 123.803 121.223 0.104 0.000 2.342 80 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 80 L C 1.912 178.840 176.870 0.097 0.000 1.095 80 L CA -0.972 53.918 54.840 0.084 0.000 0.843 80 L CB 0.748 42.839 42.059 0.054 0.000 1.201 80 L HN 0.430 nan 8.230 nan 0.000 0.445 81 I N 4.398 125.053 120.570 0.142 0.000 2.151 81 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 81 I C -0.088 176.095 176.117 0.111 0.000 1.080 81 I CA 1.538 62.969 61.300 0.217 0.000 1.339 81 I CB -1.966 36.162 38.000 0.212 0.000 1.039 81 I HN 0.473 nan 8.210 nan 0.000 0.409 82 P HA -0.143 nan 4.420 nan 0.000 0.216 82 P C 1.136 178.464 177.300 0.046 0.000 1.153 82 P CA 1.531 64.667 63.100 0.059 0.000 0.858 82 P CB -0.003 31.724 31.700 0.044 0.000 0.789 83 D N -1.221 119.201 120.400 0.037 0.000 2.178 83 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 83 D C 2.190 178.513 176.300 0.038 0.000 0.980 83 D CA 1.567 55.644 54.000 0.130 0.000 0.842 83 D CB -1.062 39.831 40.800 0.155 0.000 0.948 83 D HN 0.141 nan 8.370 nan 0.000 0.472 84 G N 0.195 108.778 108.800 -0.361 0.000 2.402 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 84 G C 1.691 176.200 174.900 -0.653 0.000 1.162 84 G CA 0.247 44.666 45.100 -1.135 0.000 0.777 84 G HN 0.182 nan 8.290 nan 0.000 0.539 85 R N -0.670 119.689 120.500 -0.237 0.000 2.091 85 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 85 R C 2.331 178.642 176.300 0.019 0.000 1.136 85 R CA 1.601 57.706 56.100 0.008 0.000 0.959 85 R CB -0.522 29.832 30.300 0.091 0.000 0.856 85 R HN 0.544 nan 8.270 nan 0.000 0.437 86 H N 0.660 119.728 119.070 -0.004 0.000 2.319 86 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 86 H C 1.867 177.214 175.328 0.033 0.000 1.092 86 H CA 1.794 57.889 56.048 0.078 0.000 1.302 86 H CB -0.258 29.624 29.762 0.200 0.000 1.373 86 H HN 0.063 nan 8.280 nan 0.000 0.497 87 L N -0.176 120.976 121.223 -0.118 0.000 2.042 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 87 L C 2.395 179.066 176.870 -0.333 0.000 1.076 87 L CA 1.337 55.945 54.840 -0.387 0.000 0.749 87 L CB -0.664 41.040 42.059 -0.591 0.000 0.893 87 L HN 0.264 nan 8.230 nan 0.000 0.432 88 V N -0.247 119.542 119.914 -0.207 0.000 2.427 88 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 88 V C 2.189 178.207 176.094 -0.127 0.000 1.051 88 V CA 2.055 64.285 62.300 -0.116 0.000 1.048 88 V CB -0.886 30.936 31.823 -0.001 0.000 0.666 88 V HN 0.556 nan 8.190 nan 0.000 0.456 89 N N 0.032 118.650 118.700 -0.138 0.000 2.104 89 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 89 N C 2.029 177.418 175.510 -0.202 0.000 1.024 89 N CA 1.436 54.408 53.050 -0.131 0.000 0.853 89 N CB -0.165 38.261 38.487 -0.102 0.000 1.008 89 N HN 0.297 nan 8.380 nan 0.000 0.424 90 R N 1.020 121.312 120.500 -0.347 0.000 2.075 90 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 90 R C 2.175 178.284 176.300 -0.319 0.000 1.126 90 R CA 1.601 57.428 56.100 -0.456 0.000 0.963 90 R CB -0.954 28.805 30.300 -0.902 0.000 0.858 90 R HN 0.195 nan 8.270 nan 0.000 0.435 91 G N 0.255 108.901 108.800 -0.257 0.000 2.442 91 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 91 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 91 G C 1.433 176.370 174.900 0.062 0.000 1.141 91 G CA 0.912 45.991 45.100 -0.035 0.000 0.763 91 G HN 0.349 nan 8.290 nan 0.000 0.554 92 R N 0.301 120.780 120.500 -0.036 0.000 2.073 92 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 92 R C 2.590 178.870 176.300 -0.035 0.000 1.134 92 R CA 1.477 57.552 56.100 -0.042 0.000 0.952 92 R CB -0.284 29.985 30.300 -0.052 0.000 0.850 92 R HN 0.474 nan 8.270 nan 0.000 0.433 93 E N 0.181 120.342 120.200 -0.064 0.000 2.106 93 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 93 E C 1.841 178.424 176.600 -0.029 0.000 0.984 93 E CA 1.009 57.377 56.400 -0.054 0.000 0.806 93 E CB 0.049 29.697 29.700 -0.087 0.000 0.750 93 E HN 0.266 nan 8.360 nan 0.000 0.458 94 E N 0.682 120.859 120.200 -0.038 0.000 2.072 94 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 94 E C 1.873 178.532 176.600 0.099 0.000 0.982 94 E CA 1.099 57.504 56.400 0.009 0.000 0.803 94 E CB -0.056 29.612 29.700 -0.054 0.000 0.755 94 E HN 0.245 nan 8.360 nan 0.000 0.453 95 A N 0.616 123.491 122.820 0.093 0.000 1.898 95 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 95 A C 2.368 180.020 177.584 0.113 0.000 1.181 95 A CA 1.693 53.783 52.037 0.089 0.000 0.620 95 A CB -0.856 18.131 19.000 -0.021 0.000 0.819 95 A HN 0.346 nan 8.150 nan 0.000 0.442 96 A N -0.543 122.313 122.820 0.060 0.000 1.877 96 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 96 A C 2.498 180.118 177.584 0.059 0.000 1.186 96 A CA 2.259 54.324 52.037 0.046 0.000 0.620 96 A CB -1.105 17.901 19.000 0.011 0.000 0.822 96 A HN 0.637 nan 8.150 nan 0.000 0.443 97 S N -1.497 114.237 115.700 0.057 0.000 2.374 97 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 97 S C 1.792 176.416 174.600 0.040 0.000 1.037 97 S CA 1.878 60.094 58.200 0.028 0.000 1.024 97 S CB -0.555 62.663 63.200 0.031 0.000 0.861 97 S HN 0.559 nan 8.310 nan 0.000 0.456 98 F N 1.895 121.855 119.950 0.017 0.000 2.102 98 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 98 F C 2.352 178.204 175.800 0.087 0.000 1.105 98 F CA 2.000 60.066 58.000 0.110 0.000 1.239 98 F CB -0.437 38.665 39.000 0.170 0.000 0.991 98 F HN 0.163 nan 8.300 nan 0.000 0.474 99 K N 0.484 121.074 120.400 0.317 0.000 2.057 99 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 99 K C 2.346 178.959 176.600 0.021 0.000 1.049 99 K CA 1.622 58.021 56.287 0.186 0.000 0.931 99 K CB -0.259 32.315 32.500 0.124 0.000 0.714 99 K HN 0.205 nan 8.250 nan 0.000 0.440 100 K N 0.491 120.874 120.400 -0.029 0.000 2.063 100 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 100 K C 2.082 178.582 176.600 -0.168 0.000 1.048 100 K CA 1.463 57.701 56.287 -0.081 0.000 0.928 100 K CB -0.093 32.362 32.500 -0.075 0.000 0.713 100 K HN 0.109 nan 8.250 nan 0.000 0.442 101 L N -0.161 120.865 121.223 -0.327 0.000 2.162 101 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 101 L C 1.146 177.673 176.870 -0.571 0.000 1.086 101 L CA 1.431 55.940 54.840 -0.551 0.000 0.778 101 L CB -0.048 41.474 42.059 -0.897 0.000 0.928 101 L HN 0.184 nan 8.230 nan 0.000 0.446 102 Y N -1.327 118.825 120.300 -0.247 0.000 2.467 102 Y HA 0.228 4.777 4.550 -0.000 0.000 0.250 102 Y C 1.757 177.601 175.900 -0.093 0.000 1.155 102 Y CA -0.007 57.950 58.100 -0.238 0.000 1.249 102 Y CB 0.047 38.200 38.460 -0.512 0.000 1.146 102 Y HN 0.131 nan 8.280 nan 0.000 0.524 103 K N -0.164 120.271 120.400 0.059 0.000 3.658 103 K HA -0.261 4.059 4.320 -0.000 0.000 0.372 103 K C 0.468 177.122 176.600 0.091 0.000 0.598 103 K CA 1.922 58.243 56.287 0.057 0.000 1.635 103 K CB -1.675 30.847 32.500 0.038 0.000 1.178 103 K HN 0.291 nan 8.250 nan 0.000 0.470 104 T N 2.488 117.132 114.554 0.150 0.000 2.897 104 T HA 0.421 4.771 4.350 -0.000 0.000 0.294 104 T C -2.632 172.189 174.700 0.200 0.000 1.004 104 T CA -1.828 60.359 62.100 0.146 0.000 1.106 104 T CB 0.845 69.808 68.868 0.158 0.000 0.949 104 T HN 0.214 nan 8.240 nan 0.000 0.520 105 P HA 0.142 nan 4.420 nan 0.000 0.269 105 P C 0.164 177.439 177.300 -0.042 0.000 1.215 105 P CA -0.380 62.671 63.100 -0.082 0.000 0.780 105 P CB 0.408 31.841 31.700 -0.445 0.000 0.898 106 I N 3.631 124.150 120.570 -0.085 0.000 2.662 106 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 106 I C -2.050 173.957 176.117 -0.182 0.000 1.161 106 I CA -1.868 59.164 61.300 -0.446 0.000 1.415 106 I CB 0.283 37.995 38.000 -0.480 0.000 1.385 106 I HN 0.221 nan 8.210 nan 0.000 0.552 107 P HA -0.015 nan 4.420 nan 0.000 0.268 107 P C 0.735 177.929 177.300 -0.176 0.000 1.208 107 P CA -0.215 62.791 63.100 -0.156 0.000 0.777 107 P CB 0.493 32.094 31.700 -0.166 0.000 0.875 108 I N 3.534 123.994 120.570 -0.183 0.000 2.252 108 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 108 I C -0.842 175.151 176.117 -0.206 0.000 1.102 108 I CA 1.680 62.895 61.300 -0.141 0.000 1.385 108 I CB -2.789 35.178 38.000 -0.055 0.000 1.064 108 I HN 0.353 nan 8.210 nan 0.000 0.414 109 P HA -0.051 nan 4.420 nan 0.000 0.217 109 P C 1.733 178.908 177.300 -0.208 0.000 1.150 109 P CA 1.711 64.693 63.100 -0.197 0.000 0.832 109 P CB 0.083 31.764 31.700 -0.032 0.000 0.787 110 A N -1.129 121.592 122.820 -0.166 0.000 1.930 110 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 110 A C 2.064 179.542 177.584 -0.177 0.000 1.175 110 A CA 1.144 53.093 52.037 -0.146 0.000 0.627 110 A CB -1.792 17.093 19.000 -0.193 0.000 0.815 110 A HN 0.136 nan 8.150 nan 0.000 0.443 111 F N 1.218 120.958 119.950 -0.350 0.000 2.134 111 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 111 F C 2.466 177.999 175.800 -0.444 0.000 1.097 111 F CA 0.916 58.696 58.000 -0.367 0.000 1.264 111 F CB -0.585 38.204 39.000 -0.353 0.000 1.001 111 F HN 0.257 nan 8.300 nan 0.000 0.479 112 A N 0.052 122.535 122.820 -0.562 0.000 1.859 112 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 112 A C 2.011 179.022 177.584 -0.954 0.000 1.198 112 A CA 2.267 53.786 52.037 -0.863 0.000 0.629 112 A CB -1.456 16.739 19.000 -1.341 0.000 0.830 112 A HN 0.466 nan 8.150 nan 0.000 0.446 113 D N -1.219 118.812 120.400 -0.615 0.000 2.149 113 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 113 D C 2.176 178.349 176.300 -0.211 0.000 0.990 113 D CA 1.038 54.910 54.000 -0.214 0.000 0.839 113 D CB -0.024 40.780 40.800 0.007 0.000 0.948 113 D HN 0.193 nan 8.370 nan 0.000 0.460 114 R N -0.072 120.243 120.500 -0.309 0.000 2.091 114 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 114 R C 2.462 178.556 176.300 -0.342 0.000 1.136 114 R CA 0.601 56.541 56.100 -0.267 0.000 0.959 114 R CB -0.961 29.169 30.300 -0.282 0.000 0.856 114 R HN 0.367 nan 8.270 nan 0.000 0.437 115 L N -0.621 120.234 121.223 -0.614 0.000 2.072 115 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 115 L C 2.492 179.198 176.870 -0.274 0.000 1.079 115 L CA 1.440 55.933 54.840 -0.577 0.000 0.752 115 L CB -0.984 40.504 42.059 -0.951 0.000 0.906 115 L HN 0.302 nan 8.230 nan 0.000 0.436 116 G N -0.703 107.969 108.800 -0.214 0.000 2.446 116 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 116 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 116 G C 1.479 176.422 174.900 0.071 0.000 1.168 116 G CA 0.266 45.406 45.100 0.067 0.000 0.771 116 G HN 0.298 nan 8.290 nan 0.000 0.551 117 Q N -0.668 119.166 119.800 0.057 0.000 2.124 117 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 117 Q C 2.204 178.291 176.000 0.144 0.000 0.977 117 Q CA 1.059 56.912 55.803 0.083 0.000 0.850 117 Q CB -0.397 28.384 28.738 0.072 0.000 0.901 117 Q HN 0.674 nan 8.270 nan 0.000 0.429 118 Y N 1.066 121.364 120.300 -0.003 0.000 2.220 118 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 118 Y C 2.201 178.228 175.900 0.212 0.000 1.129 118 Y CA 0.805 58.957 58.100 0.086 0.000 1.161 118 Y CB -0.080 38.365 38.460 -0.025 0.000 0.997 118 Y HN -0.177 nan 8.280 nan 0.000 0.522 119 V N 0.668 120.648 119.914 0.110 0.000 2.358 119 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 119 V C 2.443 178.628 176.094 0.151 0.000 1.047 119 V CA 2.215 64.574 62.300 0.099 0.000 1.035 119 V CB -0.705 31.102 31.823 -0.027 0.000 0.658 119 V HN 0.412 nan 8.190 nan 0.000 0.452 120 Q N 0.178 120.033 119.800 0.092 0.000 2.170 120 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 120 Q C 2.233 178.250 176.000 0.029 0.000 0.976 120 Q CA 1.864 57.696 55.803 0.047 0.000 0.858 120 Q CB -0.229 28.522 28.738 0.022 0.000 0.907 120 Q HN 0.624 nan 8.270 nan 0.000 0.433 121 A N -0.091 122.773 122.820 0.072 0.000 1.972 121 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 121 A C 1.243 178.812 177.584 -0.024 0.000 1.169 121 A CA 1.469 53.522 52.037 0.026 0.000 0.635 121 A CB -0.738 18.308 19.000 0.077 0.000 0.810 121 A HN 0.459 nan 8.150 nan 0.000 0.446 122 H N -0.280 118.754 119.070 -0.060 0.000 2.556 122 H HA 0.105 4.661 4.556 -0.000 0.000 0.273 122 H C 1.497 176.774 175.328 -0.086 0.000 1.030 122 H CA 1.273 57.280 56.048 -0.068 0.000 1.156 122 H CB -0.069 29.621 29.762 -0.120 0.000 1.326 122 H HN 0.607 nan 8.280 nan 0.000 0.609 123 T N -3.295 111.234 114.554 -0.042 0.000 3.084 123 T HA 0.186 4.536 4.350 -0.000 0.000 0.270 123 T C 1.248 175.803 174.700 -0.241 0.000 1.008 123 T CA -0.150 61.884 62.100 -0.110 0.000 0.900 123 T CB -0.121 68.694 68.868 -0.089 0.000 1.084 123 T HN 0.226 nan 8.240 nan 0.000 0.538 124 L N -0.414 120.574 121.223 -0.391 0.000 2.513 124 L HA 0.438 4.778 4.340 -0.000 0.000 0.222 124 L C -0.377 176.005 176.870 -0.814 0.000 1.096 124 L CA -0.009 54.420 54.840 -0.686 0.000 0.857 124 L CB 0.142 41.599 42.059 -1.002 0.000 1.026 124 L HN 0.275 nan 8.230 nan 0.000 0.469 125 Y N -1.358 118.877 120.300 -0.108 0.000 2.545 125 Y HA 0.190 4.740 4.550 -0.000 0.000 0.348 125 Y C 0.917 176.760 175.900 -0.094 0.000 1.002 125 Y CA -1.570 56.471 58.100 -0.098 0.000 1.039 125 Y CB 0.664 39.057 38.460 -0.111 0.000 1.271 125 Y HN -0.058 nan 8.280 nan 0.000 0.467 126 N N -0.908 117.841 118.700 0.080 0.000 2.461 126 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 126 N C 0.487 176.004 175.510 0.011 0.000 1.134 126 N CA 0.782 53.843 53.050 0.018 0.000 0.878 126 N CB 0.133 38.620 38.487 0.001 0.000 0.972 126 N HN 0.543 nan 8.380 nan 0.000 0.456 127 S N -0.060 115.654 115.700 0.024 0.000 2.558 127 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 127 S C 0.867 175.441 174.600 -0.044 0.000 0.975 127 S CA -0.133 58.051 58.200 -0.026 0.000 0.912 127 S CB -0.292 62.870 63.200 -0.064 0.000 0.776 127 S HN 0.280 nan 8.310 nan 0.000 0.526 128 V N -0.832 119.064 119.914 -0.030 0.000 2.914 128 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 128 V C -0.429 175.642 176.094 -0.039 0.000 1.084 128 V CA -1.494 60.773 62.300 -0.054 0.000 0.963 128 V CB 1.748 33.502 31.823 -0.115 0.000 1.025 128 V HN 0.311 nan 8.190 nan 0.000 0.432 129 R N 2.654 123.118 120.500 -0.060 0.000 2.486 129 R HA 0.645 4.985 4.340 -0.000 0.000 0.286 129 R C -2.650 173.581 176.300 -0.114 0.000 0.999 129 R CA -1.648 54.407 56.100 -0.076 0.000 0.993 129 R CB 1.755 31.999 30.300 -0.093 0.000 1.084 129 R HN 0.613 nan 8.270 nan 0.000 0.487 130 P HA 0.071 nan 4.420 nan 0.000 0.274 130 P C -0.959 176.235 177.300 -0.178 0.000 1.256 130 P CA -0.175 62.882 63.100 -0.072 0.000 0.795 130 P CB 0.344 32.045 31.700 0.002 0.000 1.038 131 F N -0.024 119.888 119.950 -0.063 0.000 2.504 131 F HA 0.285 4.812 4.527 -0.000 0.000 0.369 131 F C 1.745 177.527 175.800 -0.029 0.000 1.082 131 F CA 0.607 58.561 58.000 -0.076 0.000 1.216 131 F CB 0.006 38.943 39.000 -0.105 0.000 1.108 131 F HN 0.271 nan 8.300 nan 0.000 0.554 132 G N 3.423 112.296 108.800 0.122 0.000 3.709 132 G HA2 0.442 4.402 3.960 -0.000 0.000 0.272 132 G HA3 0.442 4.402 3.960 -0.000 0.000 0.272 132 G C -0.826 174.143 174.900 0.114 0.000 1.259 132 G CA -0.035 45.124 45.100 0.098 0.000 1.512 132 G HN 0.569 nan 8.290 nan 0.000 0.625 133 V N -4.017 115.978 119.914 0.135 0.000 3.120 133 V HA 0.802 4.922 4.120 -0.000 0.000 0.303 133 V C -0.593 175.567 176.094 0.111 0.000 1.238 133 V CA -1.085 61.283 62.300 0.112 0.000 1.008 133 V CB 1.738 33.581 31.823 0.034 0.000 1.064 133 V HN -0.025 nan 8.190 nan 0.000 0.434 134 S N 1.178 116.960 115.700 0.137 0.000 2.454 134 S HA 0.804 5.274 4.470 -0.000 0.000 0.306 134 S C -0.229 174.480 174.600 0.183 0.000 1.100 134 S CA -0.381 57.898 58.200 0.131 0.000 1.087 134 S CB 1.669 64.935 63.200 0.110 0.000 1.019 134 S HN 0.988 nan 8.310 nan 0.000 0.480 135 T N 3.744 118.415 114.554 0.194 0.000 2.807 135 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 135 T C -0.399 174.481 174.700 0.301 0.000 0.993 135 T CA -0.369 61.904 62.100 0.288 0.000 0.970 135 T CB 0.588 69.615 68.868 0.265 0.000 0.950 135 T HN 0.427 nan 8.240 nan 0.000 0.441 136 I N 4.902 125.619 120.570 0.244 0.000 2.378 136 I HA 0.678 4.848 4.170 -0.000 0.000 0.291 136 I C -0.641 175.626 176.117 0.250 0.000 0.992 136 I CA -0.879 60.510 61.300 0.148 0.000 1.154 136 I CB 0.943 39.023 38.000 0.135 0.000 1.315 136 I HN 0.670 nan 8.210 nan 0.000 0.448 137 F N 3.433 123.515 119.950 0.220 0.000 2.779 137 F HA 0.976 5.503 4.527 -0.000 0.000 0.316 137 F C -0.214 175.813 175.800 0.378 0.000 1.164 137 F CA -0.725 57.330 58.000 0.092 0.000 0.924 137 F CB 1.375 40.400 39.000 0.040 0.000 1.348 137 F HN 0.656 nan 8.300 nan 0.000 0.467 138 G N -0.877 108.227 108.800 0.507 0.000 2.343 138 G HA2 0.645 4.605 3.960 -0.000 0.000 0.289 138 G HA3 0.645 4.605 3.960 -0.000 0.000 0.289 138 G C -0.947 174.179 174.900 0.377 0.000 1.295 138 G CA 0.190 45.579 45.100 0.482 0.000 0.869 138 G HN 2.234 nan 8.290 nan 0.000 0.522 139 G N -2.404 106.567 108.800 0.285 0.000 2.356 139 G HA2 0.604 4.564 3.960 -0.000 0.000 0.281 139 G HA3 0.604 4.564 3.960 -0.000 0.000 0.281 139 G C -1.832 173.176 174.900 0.180 0.000 1.246 139 G CA 0.431 45.639 45.100 0.179 0.000 0.889 139 G HN 1.579 nan 8.290 nan 0.000 0.486 140 V N 1.955 121.958 119.914 0.147 0.000 2.555 140 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 140 V C -0.545 175.687 176.094 0.230 0.000 1.038 140 V CA -0.028 62.375 62.300 0.173 0.000 0.887 140 V CB 1.410 33.292 31.823 0.099 0.000 0.991 140 V HN 1.125 nan 8.190 nan 0.000 0.434 141 D N 2.525 123.063 120.400 0.230 0.000 2.781 141 D HA 0.266 4.906 4.640 -0.000 0.000 0.295 141 D C 0.940 177.325 176.300 0.142 0.000 1.143 141 D CA -0.810 53.307 54.000 0.194 0.000 1.076 141 D CB 0.817 41.717 40.800 0.167 0.000 1.444 141 D HN 0.189 nan 8.370 nan 0.000 0.567 142 K N -0.674 119.790 120.400 0.107 0.000 2.144 142 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 142 K C -0.199 176.456 176.600 0.091 0.000 1.047 142 K CA 1.810 58.146 56.287 0.081 0.000 0.927 142 K CB -0.571 31.971 32.500 0.068 0.000 0.716 142 K HN 0.618 nan 8.250 nan 0.000 0.454 143 N N -0.832 117.950 118.700 0.137 0.000 2.679 143 N HA 0.298 5.038 4.740 -0.000 0.000 0.302 143 N C -0.268 175.318 175.510 0.127 0.000 1.941 143 N CA 0.113 53.237 53.050 0.123 0.000 0.875 143 N CB 0.984 39.535 38.487 0.107 0.000 1.278 143 N HN 0.303 nan 8.380 nan 0.000 0.490 144 G N -0.744 108.107 108.800 0.084 0.000 2.384 144 G HA2 0.443 4.403 3.960 -0.000 0.000 0.668 144 G HA3 0.443 4.403 3.960 -0.000 0.000 0.668 144 G C -1.485 173.368 174.900 -0.077 0.000 1.280 144 G CA -0.523 44.550 45.100 -0.047 0.000 0.992 144 G HN 0.694 nan 8.290 nan 0.000 0.512 145 A N -0.354 122.336 122.820 -0.216 0.000 2.306 145 A HA 0.943 5.263 4.320 -0.000 0.000 0.330 145 A C -0.397 176.966 177.584 -0.369 0.000 1.146 145 A CA -0.138 51.827 52.037 -0.119 0.000 0.827 145 A CB 1.125 20.078 19.000 -0.078 0.000 1.178 145 A HN 1.405 nan 8.150 nan 0.000 0.490 146 H N -0.719 118.399 119.070 0.081 0.000 2.865 146 H HA 0.596 5.152 4.556 -0.000 0.000 0.362 146 H C -1.351 174.025 175.328 0.080 0.000 1.114 146 H CA -0.408 55.693 56.048 0.089 0.000 1.208 146 H CB 1.699 31.621 29.762 0.267 0.000 1.727 146 H HN 0.590 nan 8.280 nan 0.000 0.534 147 L N 3.079 124.314 121.223 0.020 0.000 2.385 147 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 147 L C -1.841 174.881 176.870 -0.247 0.000 0.990 147 L CA -0.424 54.409 54.840 -0.013 0.000 0.821 147 L CB 0.807 42.848 42.059 -0.030 0.000 1.279 147 L HN 0.621 nan 8.230 nan 0.000 0.412 148 Y N 4.312 124.459 120.300 -0.254 0.000 2.581 148 Y HA 0.722 5.272 4.550 -0.000 0.000 0.345 148 Y C -0.425 175.165 175.900 -0.517 0.000 1.036 148 Y CA -0.660 57.215 58.100 -0.375 0.000 1.042 148 Y CB 2.387 40.304 38.460 -0.905 0.000 1.289 148 Y HN 0.601 nan 8.280 nan 0.000 0.471 149 M N 3.662 123.221 119.600 -0.068 0.000 2.326 149 M HA 0.597 5.077 4.480 -0.000 0.000 0.292 149 M C -2.419 173.993 176.300 0.187 0.000 1.081 149 M CA -0.935 54.319 55.300 -0.076 0.000 0.919 149 M CB 1.645 34.001 32.600 -0.408 0.000 1.634 149 M HN 0.644 nan 8.290 nan 0.000 0.451 150 L N 4.579 125.941 121.223 0.232 0.000 2.362 150 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 150 L C -0.963 176.001 176.870 0.157 0.000 0.998 150 L CA 0.021 55.009 54.840 0.247 0.000 0.820 150 L CB 1.652 43.870 42.059 0.265 0.000 1.270 150 L HN 0.653 nan 8.230 nan 0.000 0.415 151 E N 4.657 124.938 120.200 0.134 0.000 2.254 151 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 151 E C -2.144 174.510 176.600 0.091 0.000 1.051 151 E CA -2.158 54.306 56.400 0.108 0.000 0.902 151 E CB 0.465 30.230 29.700 0.108 0.000 1.168 151 E HN 0.420 nan 8.360 nan 0.000 0.423 152 P HA -0.148 nan 4.420 nan 0.000 0.221 152 P C 1.174 178.526 177.300 0.087 0.000 1.145 152 P CA 1.548 64.713 63.100 0.110 0.000 0.795 152 P CB 0.173 31.934 31.700 0.102 0.000 0.775 153 S N -2.109 113.626 115.700 0.058 0.000 2.555 153 S HA 0.139 4.609 4.470 -0.000 0.000 0.230 153 S C 1.733 176.348 174.600 0.025 0.000 0.978 153 S CA 0.743 58.962 58.200 0.031 0.000 0.934 153 S CB -1.193 62.018 63.200 0.019 0.000 0.766 153 S HN 0.282 nan 8.310 nan 0.000 0.533 154 G N 0.534 109.360 108.800 0.044 0.000 2.175 154 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 154 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 154 G C 0.125 175.036 174.900 0.018 0.000 0.982 154 G CA 0.195 45.322 45.100 0.045 0.000 0.641 154 G HN 0.890 nan 8.290 nan 0.000 0.527 155 S N 0.380 116.062 115.700 -0.031 0.000 2.564 155 S HA 0.670 5.140 4.470 -0.000 0.000 0.278 155 S C -0.149 174.389 174.600 -0.103 0.000 1.333 155 S CA 0.473 58.565 58.200 -0.180 0.000 1.048 155 S CB 0.363 63.501 63.200 -0.104 0.000 0.900 155 S HN 1.646 nan 8.310 nan 0.000 0.505 156 Y N 1.447 121.507 120.300 -0.401 0.000 2.592 156 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 156 Y C -1.749 173.909 175.900 -0.403 0.000 1.136 156 Y CA -1.821 56.172 58.100 -0.179 0.000 1.042 156 Y CB 0.309 38.791 38.460 0.035 0.000 1.325 156 Y HN 0.694 nan 8.280 nan 0.000 0.457 157 W N 0.433 122.064 121.300 0.551 0.000 3.025 157 W HA 0.682 5.342 4.660 -0.000 0.000 0.343 157 W C -0.248 176.414 176.519 0.238 0.000 1.246 157 W CA -1.338 56.193 57.345 0.310 0.000 1.178 157 W CB 1.888 31.349 29.460 0.003 0.000 1.463 157 W HN 0.929 nan 8.180 nan 0.000 0.578 158 G N 0.428 109.316 108.800 0.147 0.000 2.420 158 G HA2 0.574 4.534 3.960 -0.000 0.000 0.284 158 G HA3 0.574 4.534 3.960 -0.000 0.000 0.284 158 G C -1.959 172.844 174.900 -0.161 0.000 1.177 158 G CA -0.067 44.847 45.100 -0.311 0.000 0.841 158 G HN 0.328 nan 8.290 nan 0.000 0.527 159 Y N -0.433 119.743 120.300 -0.207 0.000 2.602 159 Y HA 0.430 4.980 4.550 -0.000 0.000 0.342 159 Y C 1.324 177.159 175.900 -0.108 0.000 1.029 159 Y CA -0.999 57.038 58.100 -0.105 0.000 1.080 159 Y CB 2.674 41.095 38.460 -0.064 0.000 1.284 159 Y HN 0.497 nan 8.280 nan 0.000 0.485 160 K N 0.408 120.854 120.400 0.077 0.000 2.244 160 K HA 0.351 4.671 4.320 -0.000 0.000 0.200 160 K C 0.331 176.953 176.600 0.037 0.000 1.052 160 K CA 0.616 56.913 56.287 0.017 0.000 0.980 160 K CB 0.589 33.085 32.500 -0.006 0.000 0.838 160 K HN 0.780 nan 8.250 nan 0.000 0.481 161 G N -0.182 108.681 108.800 0.105 0.000 2.704 161 G HA2 0.690 4.650 3.960 -0.000 0.000 0.293 161 G HA3 0.690 4.650 3.960 -0.000 0.000 0.293 161 G C -1.911 173.049 174.900 0.100 0.000 1.421 161 G CA -0.477 44.658 45.100 0.058 0.000 0.870 161 G HN 0.132 nan 8.290 nan 0.000 0.492 162 A N -0.812 121.993 122.820 -0.026 0.000 2.594 162 A HA 1.060 5.380 4.320 -0.000 0.000 0.295 162 A C -0.574 176.955 177.584 -0.092 0.000 1.071 162 A CA 0.047 51.985 52.037 -0.165 0.000 0.685 162 A CB 1.582 20.283 19.000 -0.498 0.000 1.285 162 A HN 2.495 nan 8.150 nan 0.000 0.405 163 A N 0.160 122.932 122.820 -0.079 0.000 2.594 163 A HA 0.966 5.286 4.320 -0.000 0.000 0.295 163 A C -0.543 177.034 177.584 -0.011 0.000 1.071 163 A CA 0.066 52.090 52.037 -0.021 0.000 0.685 163 A CB 1.615 20.619 19.000 0.006 0.000 1.285 163 A HN 1.994 nan 8.150 nan 0.000 0.405 164 T N -0.700 113.863 114.554 0.015 0.000 2.802 164 T HA 0.784 5.134 4.350 -0.000 0.000 0.311 164 T C -0.128 174.598 174.700 0.043 0.000 1.405 164 T CA 1.100 63.220 62.100 0.032 0.000 1.016 164 T CB 1.310 70.204 68.868 0.042 0.000 1.352 164 T HN 2.874 nan 8.240 nan 0.000 0.498 165 G N 2.025 110.854 108.800 0.048 0.000 2.498 165 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.651 165 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.651 165 G C 0.323 175.244 174.900 0.034 0.000 1.284 165 G CA 0.305 45.433 45.100 0.047 0.000 0.950 165 G HN 0.881 nan 8.290 nan 0.000 0.511 166 K N -0.376 120.041 120.400 0.028 0.000 2.044 166 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 166 K C 2.400 179.004 176.600 0.006 0.000 1.049 166 K CA 2.056 58.352 56.287 0.015 0.000 0.927 166 K CB -0.479 32.026 32.500 0.008 0.000 0.713 166 K HN 0.812 nan 8.250 nan 0.000 0.443 167 G N 0.679 109.481 108.800 0.004 0.000 3.327 167 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.240 167 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.240 167 G C 0.946 175.852 174.900 0.009 0.000 1.222 167 G CA -0.219 44.879 45.100 -0.003 0.000 0.871 167 G HN 0.286 nan 8.290 nan 0.000 0.525 168 R N 0.247 120.757 120.500 0.017 0.000 2.119 168 R HA -0.239 4.101 4.340 -0.000 0.000 0.246 168 R C 1.976 178.290 176.300 0.022 0.000 1.146 168 R CA 2.102 58.215 56.100 0.022 0.000 0.962 168 R CB -0.265 30.053 30.300 0.029 0.000 0.863 168 R HN 0.366 nan 8.270 nan 0.000 0.442 169 Q N 1.064 120.875 119.800 0.018 0.000 2.050 169 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 169 Q C 2.316 178.324 176.000 0.013 0.000 0.980 169 Q CA 2.272 58.085 55.803 0.017 0.000 0.840 169 Q CB -0.296 28.449 28.738 0.012 0.000 0.898 169 Q HN 0.371 nan 8.270 nan 0.000 0.424 170 S N 1.350 117.055 115.700 0.009 0.000 2.359 170 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 170 S C 2.153 176.763 174.600 0.017 0.000 1.035 170 S CA 1.058 59.263 58.200 0.010 0.000 1.018 170 S CB -0.781 62.422 63.200 0.005 0.000 0.876 170 S HN 0.518 nan 8.310 nan 0.000 0.448 171 A N 2.276 125.108 122.820 0.020 0.000 1.865 171 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 171 A C 2.118 179.716 177.584 0.024 0.000 1.191 171 A CA 1.674 53.726 52.037 0.025 0.000 0.623 171 A CB -0.575 18.439 19.000 0.024 0.000 0.826 171 A HN 0.461 nan 8.150 nan 0.000 0.444 172 K N -0.415 120.000 120.400 0.025 0.000 2.147 172 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 172 K C 2.292 178.904 176.600 0.019 0.000 1.049 172 K CA 0.977 57.282 56.287 0.030 0.000 0.936 172 K CB -0.322 32.201 32.500 0.039 0.000 0.722 172 K HN 0.478 nan 8.250 nan 0.000 0.446 173 A N 1.888 124.716 122.820 0.014 0.000 1.845 173 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 173 A C 1.982 179.565 177.584 -0.003 0.000 1.195 173 A CA 1.418 53.457 52.037 0.004 0.000 0.616 173 A CB -0.332 18.671 19.000 0.005 0.000 0.832 173 A HN 0.144 nan 8.150 nan 0.000 0.443 174 E N -0.176 120.029 120.200 0.008 0.000 2.118 174 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 174 E C 1.998 178.599 176.600 0.002 0.000 0.992 174 E CA 0.706 57.112 56.400 0.010 0.000 0.804 174 E CB -0.431 29.289 29.700 0.034 0.000 0.741 174 E HN 0.403 nan 8.360 nan 0.000 0.458 175 L N 1.364 122.593 121.223 0.009 0.000 2.046 175 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 175 L C 2.142 179.008 176.870 -0.007 0.000 1.077 175 L CA 1.588 56.433 54.840 0.009 0.000 0.747 175 L CB -1.145 40.927 42.059 0.021 0.000 0.896 175 L HN 0.188 nan 8.230 nan 0.000 0.432 176 E N -0.613 119.579 120.200 -0.015 0.000 2.118 176 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 176 E C 2.123 178.673 176.600 -0.083 0.000 0.992 176 E CA 0.969 57.349 56.400 -0.033 0.000 0.804 176 E CB 0.014 29.698 29.700 -0.026 0.000 0.741 176 E HN 0.472 nan 8.360 nan 0.000 0.458 177 K N 0.692 121.022 120.400 -0.116 0.000 1.991 177 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 177 K C 2.298 178.724 176.600 -0.290 0.000 1.049 177 K CA 1.104 57.228 56.287 -0.272 0.000 0.932 177 K CB -0.265 32.109 32.500 -0.209 0.000 0.717 177 K HN 0.093 nan 8.250 nan 0.000 0.441 178 L N 0.840 122.013 121.223 -0.084 0.000 1.990 178 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 178 L C 2.422 179.340 176.870 0.081 0.000 1.072 178 L CA 1.205 56.084 54.840 0.064 0.000 0.755 178 L CB -0.680 41.418 42.059 0.064 0.000 0.889 178 L HN 0.035 nan 8.230 nan 0.000 0.432 179 V N -0.484 119.441 119.914 0.019 0.000 2.594 179 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 179 V C 2.055 178.163 176.094 0.022 0.000 1.069 179 V CA 1.716 64.031 62.300 0.025 0.000 1.082 179 V CB -0.534 31.290 31.823 0.002 0.000 0.680 179 V HN 0.447 nan 8.190 nan 0.000 0.469 180 D N -1.023 119.364 120.400 -0.021 0.000 2.137 180 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 180 D C 2.079 178.435 176.300 0.093 0.000 0.970 180 D CA 1.339 55.340 54.000 0.002 0.000 0.837 180 D CB -0.153 40.618 40.800 -0.048 0.000 0.981 180 D HN 0.602 nan 8.370 nan 0.000 0.475 181 H N -0.845 118.208 119.070 -0.028 0.000 2.395 181 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 181 H C 0.404 175.590 175.328 -0.238 0.000 1.070 181 H CA 0.593 56.554 56.048 -0.145 0.000 1.356 181 H CB 0.363 30.009 29.762 -0.193 0.000 1.401 181 H HN 0.135 nan 8.280 nan 0.000 0.524 182 H N 0.956 120.098 119.070 0.120 0.000 2.486 182 H HA 0.097 4.653 4.556 -0.000 0.000 0.239 182 H C -1.711 173.635 175.328 0.030 0.000 1.480 182 H CA -1.595 54.489 56.048 0.061 0.000 1.324 182 H CB 1.008 30.798 29.762 0.047 0.000 1.486 182 H HN 0.458 nan 8.280 nan 0.000 0.544 183 P HA -0.112 nan 4.420 nan 0.000 0.225 183 P C 1.139 178.468 177.300 0.048 0.000 1.156 183 P CA 0.662 63.797 63.100 0.058 0.000 0.787 183 P CB 0.448 32.167 31.700 0.033 0.000 0.802 184 E N 0.344 120.583 120.200 0.064 0.000 2.110 184 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 184 E C 1.122 177.743 176.600 0.034 0.000 0.988 184 E CA 0.862 57.291 56.400 0.047 0.000 0.804 184 E CB -0.556 29.181 29.700 0.063 0.000 0.745 184 E HN 0.239 nan 8.360 nan 0.000 0.458 185 G N 0.268 109.096 108.800 0.045 0.000 2.347 185 G HA2 0.239 4.199 3.960 -0.000 0.000 0.341 185 G HA3 0.239 4.199 3.960 -0.000 0.000 0.341 185 G C -2.142 172.750 174.900 -0.013 0.000 1.287 185 G CA -0.482 44.622 45.100 0.007 0.000 0.984 185 G HN 0.206 nan 8.290 nan 0.000 0.526 186 L N 0.649 121.835 121.223 -0.063 0.000 2.431 186 L HA 0.785 5.125 4.340 -0.000 0.000 0.266 186 L C 0.787 177.603 176.870 -0.090 0.000 0.978 186 L CA 0.049 54.805 54.840 -0.140 0.000 0.822 186 L CB 1.977 43.919 42.059 -0.194 0.000 1.310 186 L HN 1.553 nan 8.230 nan 0.000 0.409 187 S N 2.995 118.644 115.700 -0.084 0.000 2.572 187 S HA 0.417 4.887 4.470 -0.000 0.000 0.279 187 S C 1.354 175.945 174.600 -0.016 0.000 1.341 187 S CA 0.021 58.199 58.200 -0.037 0.000 1.043 187 S CB 1.189 64.374 63.200 -0.026 0.000 0.887 187 S HN 1.002 nan 8.310 nan 0.000 0.516 188 A N 2.461 125.314 122.820 0.054 0.000 1.940 188 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 188 A C 2.317 180.001 177.584 0.166 0.000 1.176 188 A CA 1.637 53.778 52.037 0.173 0.000 0.631 188 A CB -0.731 18.450 19.000 0.301 0.000 0.814 188 A HN 0.796 nan 8.150 nan 0.000 0.446 189 R N -0.103 120.471 120.500 0.125 0.000 2.080 189 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 189 R C 2.155 178.368 176.300 -0.146 0.000 1.137 189 R CA 1.714 57.811 56.100 -0.005 0.000 0.943 189 R CB -0.437 29.868 30.300 0.009 0.000 0.846 189 R HN 0.533 nan 8.270 nan 0.000 0.431 190 E N -0.130 119.983 120.200 -0.146 0.000 2.077 190 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 190 E C 1.895 178.351 176.600 -0.241 0.000 0.989 190 E CA 1.409 57.670 56.400 -0.231 0.000 0.800 190 E CB -0.351 29.220 29.700 -0.216 0.000 0.746 190 E HN 0.363 nan 8.360 nan 0.000 0.452 191 A N 0.942 123.660 122.820 -0.169 0.000 1.908 191 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 191 A C 2.623 180.105 177.584 -0.170 0.000 1.181 191 A CA 1.489 53.438 52.037 -0.146 0.000 0.627 191 A CB -0.698 18.243 19.000 -0.098 0.000 0.818 191 A HN 0.143 nan 8.150 nan 0.000 0.445 192 V N 0.096 119.881 119.914 -0.214 0.000 2.332 192 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 192 V C 2.494 178.431 176.094 -0.261 0.000 1.055 192 V CA 2.469 64.594 62.300 -0.293 0.000 1.038 192 V CB -0.657 30.874 31.823 -0.487 0.000 0.651 192 V HN 0.574 nan 8.190 nan 0.000 0.450 193 K N -0.621 119.574 120.400 -0.341 0.000 1.985 193 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 193 K C 2.325 178.758 176.600 -0.279 0.000 1.047 193 K CA 1.623 57.625 56.287 -0.475 0.000 0.932 193 K CB -0.293 31.603 32.500 -1.007 0.000 0.716 193 K HN 0.252 nan 8.250 nan 0.000 0.439 194 Q N 0.509 120.168 119.800 -0.234 0.000 2.135 194 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 194 Q C 1.897 177.913 176.000 0.027 0.000 0.981 194 Q CA 1.926 57.714 55.803 -0.025 0.000 0.856 194 Q CB -0.340 28.371 28.738 -0.045 0.000 0.902 194 Q HN 0.388 nan 8.270 nan 0.000 0.425 195 A N -0.155 122.649 122.820 -0.028 0.000 1.902 195 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 195 A C 2.212 179.841 177.584 0.075 0.000 1.181 195 A CA 1.736 53.775 52.037 0.003 0.000 0.623 195 A CB -0.965 18.005 19.000 -0.050 0.000 0.818 195 A HN 0.416 nan 8.150 nan 0.000 0.443 196 A N -0.315 122.554 122.820 0.082 0.000 1.972 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 196 A C 2.106 179.905 177.584 0.359 0.000 1.169 196 A CA 1.929 54.091 52.037 0.209 0.000 0.635 196 A CB -0.394 18.695 19.000 0.148 0.000 0.810 196 A HN 0.584 nan 8.150 nan 0.000 0.446 197 K N -0.057 120.505 120.400 0.269 0.000 1.984 197 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 197 K C 1.831 178.580 176.600 0.249 0.000 1.046 197 K CA 1.572 58.025 56.287 0.278 0.000 0.934 197 K CB -0.354 32.324 32.500 0.296 0.000 0.717 197 K HN 0.441 nan 8.250 nan 0.000 0.438 198 I N 1.587 122.261 120.570 0.174 0.000 2.248 198 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 198 I C 2.242 178.434 176.117 0.125 0.000 1.107 198 I CA 0.867 62.241 61.300 0.124 0.000 1.373 198 I CB -0.284 37.764 38.000 0.080 0.000 1.055 198 I HN 0.281 nan 8.210 nan 0.000 0.418 199 I N -0.208 120.455 120.570 0.155 0.000 2.252 199 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 199 I C 2.517 178.681 176.117 0.078 0.000 1.102 199 I CA 1.779 63.144 61.300 0.109 0.000 1.385 199 I CB -1.173 36.907 38.000 0.134 0.000 1.064 199 I HN 0.190 nan 8.210 nan 0.000 0.414 200 Y N 0.751 121.142 120.300 0.151 0.000 2.097 200 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 200 Y C 2.518 178.456 175.900 0.063 0.000 1.152 200 Y CA 1.568 59.766 58.100 0.162 0.000 1.136 200 Y CB -0.539 38.054 38.460 0.222 0.000 0.975 200 Y HN 0.029 nan 8.280 nan 0.000 0.498 201 L N -0.596 120.756 121.223 0.215 0.000 2.017 201 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 201 L C 2.563 179.456 176.870 0.038 0.000 1.073 201 L CA 1.959 56.863 54.840 0.107 0.000 0.745 201 L CB -1.255 40.857 42.059 0.088 0.000 0.894 201 L HN 0.204 nan 8.230 nan 0.000 0.432 202 A N -1.531 121.309 122.820 0.032 0.000 1.972 202 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 202 A C 2.206 179.760 177.584 -0.050 0.000 1.169 202 A CA 1.704 53.738 52.037 -0.005 0.000 0.635 202 A CB -0.947 18.057 19.000 0.008 0.000 0.810 202 A HN 0.586 nan 8.150 nan 0.000 0.446 203 H N -0.067 118.859 119.070 -0.240 0.000 2.518 203 H HA -0.089 4.467 4.556 -0.000 0.000 0.292 203 H C 1.651 176.824 175.328 -0.259 0.000 1.068 203 H CA 1.721 57.522 56.048 -0.411 0.000 1.275 203 H CB -0.118 29.089 29.762 -0.925 0.000 1.375 203 H HN 0.471 nan 8.280 nan 0.000 0.563 204 E N 0.106 120.157 120.200 -0.249 0.000 2.204 204 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 204 E C 1.059 177.536 176.600 -0.204 0.000 0.990 204 E CA 1.059 57.318 56.400 -0.235 0.000 0.821 204 E CB -0.146 29.491 29.700 -0.106 0.000 0.750 204 E HN 0.535 nan 8.360 nan 0.000 0.477 205 D N -0.682 119.627 120.400 -0.152 0.000 2.358 205 D HA -0.014 4.626 4.640 -0.000 0.000 0.241 205 D C 0.013 176.243 176.300 -0.117 0.000 1.094 205 D CA 0.491 54.430 54.000 -0.103 0.000 0.907 205 D CB -0.171 40.595 40.800 -0.058 0.000 0.893 205 D HN 0.118 nan 8.370 nan 0.000 0.528 206 N N -0.326 118.251 118.700 -0.206 0.000 2.471 206 N HA -0.038 4.702 4.740 -0.000 0.000 0.264 206 N C 0.681 175.996 175.510 -0.324 0.000 1.493 206 N CA -0.111 52.832 53.050 -0.178 0.000 0.932 206 N CB 0.266 38.702 38.487 -0.086 0.000 1.405 206 N HN -0.099 nan 8.380 nan 0.000 0.505 207 K N 0.622 120.806 120.400 -0.360 0.000 2.589 207 K HA -0.175 4.145 4.320 -0.000 0.000 0.195 207 K C 0.656 177.152 176.600 -0.173 0.000 1.040 207 K CA 1.290 57.355 56.287 -0.369 0.000 0.950 207 K CB -0.122 32.232 32.500 -0.243 0.000 0.781 207 K HN 0.570 nan 8.250 nan 0.000 0.486 208 E N 1.287 121.425 120.200 -0.102 0.000 2.442 208 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 208 E C -0.263 176.351 176.600 0.022 0.000 1.030 208 E CA 0.114 56.497 56.400 -0.028 0.000 0.869 208 E CB 0.141 29.829 29.700 -0.019 0.000 0.857 208 E HN 0.229 nan 8.360 nan 0.000 0.505 209 K N 0.943 121.378 120.400 0.059 0.000 2.318 209 K HA 0.264 4.584 4.320 -0.000 0.000 0.249 209 K C -1.127 175.609 176.600 0.228 0.000 0.942 209 K CA -0.982 55.377 56.287 0.120 0.000 0.808 209 K CB 1.841 34.407 32.500 0.111 0.000 1.189 209 K HN -0.136 nan 8.250 nan 0.000 0.428 210 D N 1.173 121.688 120.400 0.192 0.000 2.339 210 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 210 D C -0.885 175.560 176.300 0.241 0.000 1.115 210 D CA -0.081 54.063 54.000 0.240 0.000 0.917 210 D CB 0.502 41.386 40.800 0.140 0.000 1.192 210 D HN 0.279 nan 8.370 nan 0.000 0.428 211 F N -0.382 119.479 119.950 -0.149 0.000 2.664 211 F HA 0.650 5.177 4.527 -0.000 0.000 0.329 211 F C -0.992 174.687 175.800 -0.202 0.000 1.090 211 F CA -1.311 56.530 58.000 -0.265 0.000 0.978 211 F CB 0.992 39.615 39.000 -0.628 0.000 1.378 211 F HN 0.253 nan 8.300 nan 0.000 0.495 212 E N 1.628 121.617 120.200 -0.352 0.000 2.246 212 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 212 E C -2.003 174.387 176.600 -0.350 0.000 0.880 212 E CA -1.043 55.115 56.400 -0.402 0.000 0.762 212 E CB 2.264 31.866 29.700 -0.163 0.000 1.180 212 E HN 0.792 nan 8.360 nan 0.000 0.416 213 L N 3.601 124.576 121.223 -0.415 0.000 2.350 213 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 213 L C -0.716 176.121 176.870 -0.055 0.000 1.099 213 L CA 0.268 54.999 54.840 -0.182 0.000 0.808 213 L CB 1.222 43.204 42.059 -0.129 0.000 1.149 213 L HN 0.614 nan 8.230 nan 0.000 0.442 214 E N 4.875 125.083 120.200 0.014 0.000 2.263 214 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 214 E C -1.566 175.073 176.600 0.066 0.000 0.884 214 E CA -0.488 55.949 56.400 0.062 0.000 0.766 214 E CB 1.279 31.036 29.700 0.095 0.000 1.196 214 E HN 0.655 nan 8.360 nan 0.000 0.416 215 I N 2.104 122.704 120.570 0.050 0.000 2.934 215 I HA 0.534 4.704 4.170 -0.000 0.000 0.306 215 I C -0.477 175.610 176.117 -0.050 0.000 1.110 215 I CA -0.848 60.445 61.300 -0.011 0.000 1.019 215 I CB 2.239 40.173 38.000 -0.109 0.000 1.227 215 I HN 0.577 nan 8.210 nan 0.000 0.434 216 S N 2.167 117.826 115.700 -0.067 0.000 2.588 216 S HA 0.800 5.270 4.470 -0.000 0.000 0.269 216 S C -2.079 172.594 174.600 0.121 0.000 1.157 216 S CA -0.730 57.388 58.200 -0.136 0.000 0.824 216 S CB 2.432 65.362 63.200 -0.449 0.000 1.126 216 S HN 0.807 nan 8.310 nan 0.000 0.464 217 W N -0.720 120.454 121.300 -0.211 0.000 3.025 217 W HA 0.794 5.454 4.660 -0.000 0.000 0.343 217 W C -1.789 174.690 176.519 -0.067 0.000 1.246 217 W CA -2.150 55.133 57.345 -0.104 0.000 1.178 217 W CB 0.588 29.974 29.460 -0.124 0.000 1.463 217 W HN 1.172 nan 8.180 nan 0.000 0.578 218 C N 2.905 122.257 119.300 0.087 0.000 2.505 218 C HA 0.768 5.228 4.460 -0.000 0.000 0.342 218 C C -0.983 173.936 174.990 -0.118 0.000 1.121 218 C CA 0.021 59.020 59.018 -0.032 0.000 1.306 218 C CB 0.302 28.146 27.740 0.172 0.000 1.897 218 C HN 0.803 nan 8.230 nan 0.000 0.446 219 S N 4.429 119.960 115.700 -0.281 0.000 2.548 219 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 219 S C 0.249 174.720 174.600 -0.214 0.000 1.129 219 S CA -0.573 57.479 58.200 -0.246 0.000 0.931 219 S CB 1.459 64.437 63.200 -0.370 0.000 1.068 219 S HN 0.971 nan 8.310 nan 0.000 0.480 220 L N 4.984 126.132 121.223 -0.125 0.000 2.191 220 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 220 L C 2.088 178.893 176.870 -0.108 0.000 1.103 220 L CA 2.749 57.535 54.840 -0.091 0.000 0.769 220 L CB -0.731 41.298 42.059 -0.051 0.000 0.908 220 L HN 0.856 nan 8.230 nan 0.000 0.438 221 S N -2.989 112.631 115.700 -0.134 0.000 2.502 221 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 221 S C 1.599 176.098 174.600 -0.169 0.000 1.061 221 S CA -0.118 58.011 58.200 -0.119 0.000 0.935 221 S CB -0.211 62.941 63.200 -0.081 0.000 0.809 221 S HN 0.405 nan 8.310 nan 0.000 0.510 222 E N 1.707 121.728 120.200 -0.299 0.000 2.276 222 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 222 E C 1.467 177.769 176.600 -0.497 0.000 0.983 222 E CA 1.561 57.706 56.400 -0.424 0.000 0.861 222 E CB 0.129 29.377 29.700 -0.753 0.000 0.817 222 E HN 0.838 nan 8.360 nan 0.000 0.485 223 T N -3.451 110.791 114.554 -0.519 0.000 3.004 223 T HA 0.207 4.557 4.350 -0.000 0.000 0.266 223 T C 0.571 175.145 174.700 -0.210 0.000 0.986 223 T CA 0.158 62.020 62.100 -0.397 0.000 0.902 223 T CB 0.218 68.757 68.868 -0.549 0.000 1.118 223 T HN 0.048 nan 8.240 nan 0.000 0.522 224 N N 0.211 118.804 118.700 -0.179 0.000 2.999 224 N HA -0.124 4.616 4.740 -0.000 0.000 0.242 224 N C 0.908 176.377 175.510 -0.068 0.000 1.016 224 N CA 0.923 53.912 53.050 -0.101 0.000 0.894 224 N CB -1.348 37.096 38.487 -0.070 0.000 1.113 224 N HN 0.947 nan 8.380 nan 0.000 0.555 225 G N -1.258 107.495 108.800 -0.078 0.000 2.157 225 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.239 225 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.239 225 G C -0.101 174.818 174.900 0.032 0.000 0.982 225 G CA 0.436 45.528 45.100 -0.013 0.000 0.650 225 G HN 0.317 nan 8.290 nan 0.000 0.527 226 L N 0.417 121.636 121.223 -0.006 0.000 2.334 226 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 226 L C 0.561 177.459 176.870 0.046 0.000 1.020 226 L CA -1.236 53.630 54.840 0.044 0.000 0.812 226 L CB 1.604 43.674 42.059 0.018 0.000 1.264 226 L HN 0.248 nan 8.230 nan 0.000 0.439 227 H N 3.390 122.469 119.070 0.016 0.000 2.562 227 H HA 0.367 4.923 4.556 -0.000 0.000 0.314 227 H C -1.286 174.072 175.328 0.051 0.000 1.079 227 H CA -0.176 55.882 56.048 0.017 0.000 1.349 227 H CB 0.951 30.714 29.762 0.001 0.000 1.432 227 H HN 0.523 nan 8.280 nan 0.000 0.479 228 K N 4.577 124.769 120.400 -0.347 0.000 2.426 228 K HA 0.225 4.545 4.320 -0.000 0.000 0.251 228 K C -0.988 175.529 176.600 -0.138 0.000 0.941 228 K CA -0.847 55.388 56.287 -0.085 0.000 0.808 228 K CB 1.987 34.524 32.500 0.060 0.000 1.265 228 K HN 0.233 nan 8.250 nan 0.000 0.432 229 F N 0.821 120.760 119.950 -0.018 0.000 2.382 229 F HA 0.140 4.667 4.527 -0.000 0.000 0.331 229 F C 0.632 176.460 175.800 0.047 0.000 1.121 229 F CA -0.552 57.457 58.000 0.015 0.000 1.183 229 F CB 0.908 39.927 39.000 0.032 0.000 1.207 229 F HN 0.043 nan 8.300 nan 0.000 0.555 230 V N 3.966 123.927 119.914 0.080 0.000 2.405 230 V HA 0.220 4.340 4.120 -0.000 0.000 0.264 230 V C -0.101 176.006 176.094 0.021 0.000 1.048 230 V CA -0.410 61.843 62.300 -0.078 0.000 0.966 230 V CB 0.072 31.691 31.823 -0.341 0.000 1.015 230 V HN 0.643 nan 8.190 nan 0.000 0.477 231 K N 3.024 123.451 120.400 0.045 0.000 2.400 231 K HA 0.808 5.128 4.320 -0.000 0.000 0.246 231 K C 0.770 177.378 176.600 0.013 0.000 0.995 231 K CA -0.152 56.158 56.287 0.038 0.000 0.840 231 K CB 2.050 34.588 32.500 0.063 0.000 1.293 231 K HN 0.760 nan 8.250 nan 0.000 0.445 232 G N 1.597 110.400 108.800 0.004 0.000 2.583 232 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.292 232 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.292 232 G C 0.549 175.442 174.900 -0.013 0.000 1.203 232 G CA 0.790 45.889 45.100 -0.001 0.000 0.987 232 G HN 0.734 nan 8.290 nan 0.000 0.554 233 D N -0.359 120.036 120.400 -0.007 0.000 2.106 233 D HA -0.065 4.575 4.640 -0.000 0.000 0.191 233 D C 2.579 178.858 176.300 -0.034 0.000 0.997 233 D CA 1.709 55.701 54.000 -0.014 0.000 0.834 233 D CB -0.314 40.484 40.800 -0.003 0.000 0.956 233 D HN 0.393 nan 8.370 nan 0.000 0.448 234 L N 0.112 121.309 121.223 -0.044 0.000 2.081 234 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 234 L C 2.051 178.838 176.870 -0.138 0.000 1.080 234 L CA 1.331 56.110 54.840 -0.102 0.000 0.754 234 L CB -0.570 41.414 42.059 -0.124 0.000 0.893 234 L HN 0.115 nan 8.230 nan 0.000 0.433 235 L N -1.086 120.075 121.223 -0.103 0.000 2.023 235 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 235 L C 2.533 179.366 176.870 -0.062 0.000 1.073 235 L CA 1.838 56.621 54.840 -0.094 0.000 0.745 235 L CB -0.837 41.186 42.059 -0.059 0.000 0.900 235 L HN 0.361 nan 8.230 nan 0.000 0.435 236 Q N 0.008 119.782 119.800 -0.043 0.000 2.096 236 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 236 Q C 2.211 178.195 176.000 -0.027 0.000 0.982 236 Q CA 2.206 57.991 55.803 -0.029 0.000 0.850 236 Q CB -0.298 28.427 28.738 -0.022 0.000 0.901 236 Q HN 0.662 nan 8.270 nan 0.000 0.422 237 E N -1.036 119.142 120.200 -0.036 0.000 2.058 237 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 237 E C 1.701 178.289 176.600 -0.020 0.000 0.997 237 E CA 1.274 57.658 56.400 -0.027 0.000 0.801 237 E CB -0.274 29.397 29.700 -0.049 0.000 0.746 237 E HN 0.461 nan 8.360 nan 0.000 0.450 238 A N 0.798 123.579 122.820 -0.065 0.000 1.930 238 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 238 A C 2.167 179.758 177.584 0.012 0.000 1.175 238 A CA 1.096 53.098 52.037 -0.059 0.000 0.627 238 A CB -0.500 18.428 19.000 -0.121 0.000 0.815 238 A HN 0.347 nan 8.150 nan 0.000 0.443 239 I N -0.198 120.370 120.570 -0.004 0.000 2.226 239 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 239 I C 1.884 177.933 176.117 -0.113 0.000 1.100 239 I CA 1.452 62.738 61.300 -0.023 0.000 1.374 239 I CB -0.447 37.557 38.000 0.007 0.000 1.057 239 I HN 0.261 nan 8.210 nan 0.000 0.413 240 D N 0.779 121.153 120.400 -0.043 0.000 2.084 240 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 240 D C 1.934 178.219 176.300 -0.024 0.000 0.990 240 D CA 1.254 55.228 54.000 -0.043 0.000 0.826 240 D CB -0.549 40.246 40.800 -0.008 0.000 0.971 240 D HN 0.237 nan 8.370 nan 0.000 0.453 241 F N 1.502 121.382 119.950 -0.116 0.000 2.236 241 F HA -0.246 4.281 4.527 -0.000 0.000 0.302 241 F C 1.968 177.688 175.800 -0.133 0.000 1.073 241 F CA 1.403 59.344 58.000 -0.098 0.000 1.336 241 F CB -0.014 38.941 39.000 -0.074 0.000 1.040 241 F HN -0.069 nan 8.300 nan 0.000 0.507 242 A N 0.010 122.818 122.820 -0.021 0.000 1.835 242 A HA -0.147 4.173 4.320 -0.000 0.000 0.213 242 A C 2.076 179.429 177.584 -0.386 0.000 1.210 242 A CA 1.254 53.142 52.037 -0.249 0.000 0.605 242 A CB -0.910 17.736 19.000 -0.590 0.000 0.860 242 A HN 0.451 nan 8.150 nan 0.000 0.447 243 Q N -0.337 119.183 119.800 -0.467 0.000 2.443 243 Q HA -0.189 4.151 4.340 -0.000 0.000 0.213 243 Q C 1.855 177.755 176.000 -0.167 0.000 0.982 243 Q CA 1.465 57.106 55.803 -0.270 0.000 0.894 243 Q CB -0.129 28.502 28.738 -0.178 0.000 0.947 243 Q HN 0.749 nan 8.270 nan 0.000 0.480 244 K N 1.249 121.527 120.400 -0.203 0.000 2.020 244 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 244 K C 1.267 177.740 176.600 -0.212 0.000 1.038 244 K CA 0.651 56.821 56.287 -0.194 0.000 0.947 244 K CB 0.188 32.545 32.500 -0.238 0.000 0.744 244 K HN 0.034 nan 8.250 nan 0.000 0.442 245 E N 1.094 121.107 120.200 -0.312 0.000 2.533 245 E HA -0.100 4.250 4.350 -0.000 0.000 0.201 245 E C 1.575 178.101 176.600 -0.124 0.000 1.097 245 E CA 0.089 56.337 56.400 -0.253 0.000 0.887 245 E CB -0.017 29.464 29.700 -0.365 0.000 0.855 245 E HN 0.447 nan 8.360 nan 0.000 0.540 246 I N 0.250 120.764 120.570 -0.092 0.000 2.400 246 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 246 I C 0.616 176.722 176.117 -0.018 0.000 1.109 246 I CA 0.617 61.903 61.300 -0.024 0.000 1.425 246 I CB 0.392 38.401 38.000 0.016 0.000 1.094 246 I HN -0.006 nan 8.210 nan 0.000 0.425 247 N N 0.000 118.681 118.700 -0.032 0.000 1.763 247 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 247 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 247 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667