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 2fhs_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTXXXXXIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.841 174.900 -0.099 0.000 0.946 2 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 3 F N -0.969 118.985 119.950 0.006 0.000 2.802 3 F HA 0.436 4.962 4.527 -0.000 0.000 0.300 3 F C 1.241 177.039 175.800 -0.003 0.000 1.168 3 F CA 0.081 58.087 58.000 0.010 0.000 1.433 3 F CB -0.100 38.921 39.000 0.035 0.000 1.115 3 F HN 0.139 nan 8.300 nan 0.000 0.582 4 L N 0.616 121.760 121.223 -0.131 0.000 2.808 4 L HA 0.226 4.565 4.340 -0.000 0.000 0.246 4 L C 0.860 177.689 176.870 -0.068 0.000 1.153 4 L CA -0.371 54.431 54.840 -0.064 0.000 0.956 4 L CB -0.100 41.886 42.059 -0.122 0.000 1.270 4 L HN 0.223 nan 8.230 nan 0.000 0.528 5 S N -0.296 115.365 115.700 -0.064 0.000 2.516 5 S HA 0.434 4.903 4.470 -0.000 0.000 0.282 5 S C 1.145 175.717 174.600 -0.046 0.000 1.286 5 S CA 0.363 58.526 58.200 -0.060 0.000 1.066 5 S CB 1.160 64.329 63.200 -0.052 0.000 0.884 5 S HN 0.501 nan 8.310 nan 0.000 0.491 6 G N 2.239 111.004 108.800 -0.059 0.000 2.201 6 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 6 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 6 G C -0.102 174.739 174.900 -0.098 0.000 0.994 6 G CA -0.347 44.713 45.100 -0.066 0.000 0.644 6 G HN 0.700 nan 8.290 nan 0.000 0.508 7 K N 0.382 120.720 120.400 -0.102 0.000 2.130 7 K HA 0.671 4.991 4.320 -0.000 0.000 0.268 7 K C 0.011 176.481 176.600 -0.216 0.000 0.983 7 K CA -0.646 55.563 56.287 -0.130 0.000 0.893 7 K CB 1.576 34.030 32.500 -0.077 0.000 1.066 7 K HN 0.206 nan 8.250 nan 0.000 0.450 8 R N 1.955 122.251 120.500 -0.341 0.000 2.310 8 R HA 0.459 4.798 4.340 -0.000 0.000 0.324 8 R C -0.428 175.717 176.300 -0.258 0.000 0.955 8 R CA -0.302 55.388 56.100 -0.684 0.000 0.830 8 R CB 0.826 30.145 30.300 -1.636 0.000 1.154 8 R HN 0.420 nan 8.270 nan 0.000 0.458 9 I N 4.433 125.014 120.570 0.017 0.000 2.466 9 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 9 I C -0.729 175.617 176.117 0.382 0.000 1.026 9 I CA -1.039 60.425 61.300 0.273 0.000 1.078 9 I CB 1.628 39.711 38.000 0.139 0.000 1.249 9 I HN 0.437 nan 8.210 nan 0.000 0.429 10 L N 7.875 129.373 121.223 0.457 0.000 2.305 10 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 10 L C -0.532 176.426 176.870 0.147 0.000 1.085 10 L CA 0.031 54.993 54.840 0.204 0.000 0.813 10 L CB 1.275 43.435 42.059 0.167 0.000 1.157 10 L HN 0.334 nan 8.230 nan 0.000 0.436 11 V N 3.992 123.859 119.914 -0.079 0.000 2.409 11 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 11 V C 0.282 176.417 176.094 0.068 0.000 1.020 11 V CA -0.373 61.922 62.300 -0.008 0.000 0.848 11 V CB 1.457 33.200 31.823 -0.134 0.000 0.990 11 V HN 0.926 nan 8.190 nan 0.000 0.430 12 T N 0.367 114.989 114.554 0.114 0.000 2.923 12 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 12 T C 1.095 175.847 174.700 0.087 0.000 0.995 12 T CA 0.152 62.298 62.100 0.077 0.000 0.985 12 T CB 1.529 70.412 68.868 0.025 0.000 1.114 12 T HN 1.887 nan 8.240 nan 0.000 0.548 13 G N -0.318 108.518 108.800 0.060 0.000 2.155 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 13 G C 0.113 175.060 174.900 0.079 0.000 0.983 13 G CA 0.026 45.154 45.100 0.046 0.000 0.676 13 G HN 1.109 nan 8.290 nan 0.000 0.528 14 V N 0.476 120.476 119.914 0.144 0.000 2.421 14 V HA 0.489 4.609 4.120 -0.000 0.000 0.271 14 V C 1.215 177.362 176.094 0.088 0.000 1.031 14 V CA 1.258 63.634 62.300 0.127 0.000 1.032 14 V CB 0.831 32.793 31.823 0.233 0.000 1.009 14 V HN 0.965 nan 8.190 nan 0.000 0.477 15 A N 4.190 127.004 122.820 -0.009 0.000 2.242 15 A HA 0.551 4.870 4.320 -0.000 0.000 0.205 15 A C 0.733 178.313 177.584 -0.007 0.000 1.353 15 A CA 0.628 52.691 52.037 0.043 0.000 1.005 15 A CB 0.567 19.586 19.000 0.031 0.000 1.127 15 A HN 0.909 nan 8.150 nan 0.000 0.498 16 S N -2.307 113.225 115.700 -0.281 0.000 2.625 16 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 16 S C 0.659 174.764 174.600 -0.826 0.000 1.161 16 S CA 0.651 58.610 58.200 -0.401 0.000 0.820 16 S CB 1.276 64.390 63.200 -0.144 0.000 1.137 16 S HN 0.799 nan 8.310 nan 0.000 0.470 17 K N 0.387 120.276 120.400 -0.852 0.000 2.360 17 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 17 K C 1.536 177.820 176.600 -0.527 0.000 1.046 17 K CA 1.616 57.269 56.287 -1.058 0.000 0.945 17 K CB -1.003 31.087 32.500 -0.683 0.000 0.750 17 K HN 0.554 nan 8.250 nan 0.000 0.464 18 L N 1.089 122.134 121.223 -0.297 0.000 2.558 18 L HA 0.204 4.544 4.340 -0.000 0.000 0.225 18 L C 0.660 177.481 176.870 -0.082 0.000 1.128 18 L CA 0.308 55.065 54.840 -0.138 0.000 0.868 18 L CB -0.887 41.117 42.059 -0.093 0.000 1.006 18 L HN 0.128 nan 8.230 nan 0.000 0.454 19 S N 0.303 115.941 115.700 -0.103 0.000 2.558 19 S HA 0.073 4.543 4.470 -0.000 0.000 0.288 19 S C 1.886 176.506 174.600 0.035 0.000 1.318 19 S CA -0.252 57.931 58.200 -0.030 0.000 1.056 19 S CB 1.005 64.185 63.200 -0.032 0.000 0.853 19 S HN 0.138 nan 8.310 nan 0.000 0.505 20 I N 2.237 122.825 120.570 0.030 0.000 2.163 20 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 20 I C 2.535 178.695 176.117 0.070 0.000 1.085 20 I CA 1.593 62.921 61.300 0.047 0.000 1.347 20 I CB -0.547 37.474 38.000 0.034 0.000 1.044 20 I HN 0.817 nan 8.210 nan 0.000 0.408 21 A N -0.239 122.624 122.820 0.071 0.000 1.978 21 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 21 A C 2.243 179.896 177.584 0.115 0.000 1.170 21 A CA 1.667 53.760 52.037 0.093 0.000 0.636 21 A CB -0.976 18.083 19.000 0.098 0.000 0.810 21 A HN 0.551 nan 8.150 nan 0.000 0.448 22 Y N 0.368 120.658 120.300 -0.017 0.000 2.220 22 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 22 Y C 2.511 178.416 175.900 0.009 0.000 1.129 22 Y CA 1.337 59.413 58.100 -0.040 0.000 1.161 22 Y CB -0.628 37.715 38.460 -0.195 0.000 0.997 22 Y HN 0.264 nan 8.280 nan 0.000 0.522 23 G N 0.411 109.300 108.800 0.148 0.000 2.442 23 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 23 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 23 G C 1.659 176.581 174.900 0.037 0.000 1.141 23 G CA 1.382 46.538 45.100 0.093 0.000 0.763 23 G HN 0.483 nan 8.290 nan 0.000 0.554 24 I N 1.267 121.862 120.570 0.042 0.000 2.113 24 I HA -0.157 4.012 4.170 -0.000 0.000 0.238 24 I C 3.323 179.453 176.117 0.021 0.000 1.070 24 I CA 1.070 62.398 61.300 0.047 0.000 1.332 24 I CB -0.361 37.678 38.000 0.065 0.000 1.044 24 I HN 0.232 nan 8.210 nan 0.000 0.402 25 A N 0.075 122.893 122.820 -0.004 0.000 1.908 25 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 25 A C 2.329 179.891 177.584 -0.036 0.000 1.181 25 A CA 2.063 54.103 52.037 0.006 0.000 0.627 25 A CB -0.825 18.250 19.000 0.125 0.000 0.818 25 A HN 0.554 nan 8.150 nan 0.000 0.445 26 Q N -0.610 119.086 119.800 -0.174 0.000 2.084 26 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 26 Q C 2.207 178.220 176.000 0.022 0.000 0.978 26 Q CA 1.663 57.401 55.803 -0.108 0.000 0.844 26 Q CB -0.358 28.291 28.738 -0.149 0.000 0.898 26 Q HN 0.608 nan 8.270 nan 0.000 0.426 27 A N 0.612 123.442 122.820 0.017 0.000 1.902 27 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 27 A C 2.059 179.634 177.584 -0.015 0.000 1.181 27 A CA 1.695 53.746 52.037 0.024 0.000 0.623 27 A CB -0.530 18.503 19.000 0.055 0.000 0.818 27 A HN 0.481 nan 8.150 nan 0.000 0.443 28 M N -2.040 117.564 119.600 0.006 0.000 2.132 28 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 28 M C 2.222 178.511 176.300 -0.018 0.000 1.065 28 M CA 1.909 57.196 55.300 -0.021 0.000 1.122 28 M CB -0.564 32.047 32.600 0.019 0.000 1.365 28 M HN 0.719 nan 8.290 nan 0.000 0.411 29 H N 0.603 119.651 119.070 -0.037 0.000 2.267 29 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 29 H C 2.150 177.450 175.328 -0.046 0.000 1.080 29 H CA 2.267 58.305 56.048 -0.017 0.000 1.278 29 H CB -0.123 29.647 29.762 0.013 0.000 1.365 29 H HN 0.155 nan 8.280 nan 0.000 0.489 30 R N 0.136 120.603 120.500 -0.055 0.000 2.119 30 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 30 R C 1.096 177.271 176.300 -0.209 0.000 1.146 30 R CA 1.886 57.915 56.100 -0.118 0.000 0.962 30 R CB 0.009 30.290 30.300 -0.033 0.000 0.863 30 R HN 0.454 nan 8.270 nan 0.000 0.442 31 E N -1.136 118.908 120.200 -0.260 0.000 2.437 31 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 31 E C 0.643 177.050 176.600 -0.323 0.000 1.054 31 E CA 0.665 56.817 56.400 -0.414 0.000 0.874 31 E CB 0.987 30.205 29.700 -0.803 0.000 1.011 31 E HN 0.639 nan 8.360 nan 0.000 0.474 32 G N 0.903 109.555 108.800 -0.247 0.000 2.144 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 32 G C 0.481 175.305 174.900 -0.127 0.000 0.988 32 G CA 0.031 45.018 45.100 -0.188 0.000 0.659 32 G HN 0.468 nan 8.290 nan 0.000 0.522 33 A N -0.104 122.654 122.820 -0.104 0.000 2.351 33 A HA 0.671 4.991 4.320 -0.000 0.000 0.257 33 A C 0.389 177.986 177.584 0.021 0.000 1.087 33 A CA 0.035 52.046 52.037 -0.044 0.000 0.798 33 A CB 0.437 19.424 19.000 -0.022 0.000 1.033 33 A HN 0.445 nan 8.150 nan 0.000 0.488 34 E N 0.433 120.650 120.200 0.028 0.000 2.231 34 E HA 0.551 4.901 4.350 -0.000 0.000 0.277 34 E C -1.052 175.700 176.600 0.253 0.000 0.999 34 E CA -0.249 56.241 56.400 0.150 0.000 0.827 34 E CB 1.367 31.142 29.700 0.125 0.000 1.101 34 E HN 0.534 nan 8.360 nan 0.000 0.393 35 L N 1.175 122.606 121.223 0.346 0.000 2.323 35 L HA 0.819 5.159 4.340 -0.000 0.000 0.265 35 L C -0.511 176.437 176.870 0.130 0.000 1.012 35 L CA -0.937 54.029 54.840 0.211 0.000 0.820 35 L CB 1.900 43.918 42.059 -0.070 0.000 1.334 35 L HN 0.566 nan 8.230 nan 0.000 0.427 36 A N 1.114 123.795 122.820 -0.233 0.000 2.515 36 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 36 A C -1.587 175.663 177.584 -0.556 0.000 1.059 36 A CA -0.342 51.453 52.037 -0.404 0.000 0.698 36 A CB 1.343 19.891 19.000 -0.754 0.000 1.289 36 A HN 0.445 nan 8.150 nan 0.000 0.404 37 F N -0.093 119.816 119.950 -0.069 0.000 2.611 37 F HA 0.775 5.301 4.527 -0.000 0.000 0.324 37 F C 0.784 176.566 175.800 -0.031 0.000 1.061 37 F CA -0.212 57.785 58.000 -0.005 0.000 0.954 37 F CB 2.569 41.603 39.000 0.057 0.000 1.301 37 F HN 0.668 nan 8.300 nan 0.000 0.482 38 T N -1.282 113.379 114.554 0.179 0.000 2.924 38 T HA 0.770 5.120 4.350 -0.000 0.000 0.291 38 T C -1.391 173.410 174.700 0.168 0.000 1.045 38 T CA -0.695 61.434 62.100 0.048 0.000 1.015 38 T CB 1.842 70.637 68.868 -0.122 0.000 1.103 38 T HN 0.597 nan 8.240 nan 0.000 0.496 39 Y N -0.173 120.118 120.300 -0.015 0.000 2.545 39 Y HA 0.715 5.264 4.550 -0.000 0.000 0.348 39 Y C 1.070 176.949 175.900 -0.034 0.000 1.002 39 Y CA -1.466 56.629 58.100 -0.008 0.000 1.039 39 Y CB 1.407 39.863 38.460 -0.005 0.000 1.271 39 Y HN 0.651 nan 8.280 nan 0.000 0.467 40 Q N 2.663 122.503 119.800 0.066 0.000 1.922 40 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 40 Q C -0.655 175.334 176.000 -0.018 0.000 0.979 40 Q CA 2.210 57.996 55.803 -0.029 0.000 0.841 40 Q CB -0.085 28.639 28.738 -0.023 0.000 0.903 40 Q HN 0.938 nan 8.270 nan 0.000 0.431 41 N N -1.739 117.016 118.700 0.091 0.000 2.357 41 N HA 0.259 4.998 4.740 -0.000 0.000 0.284 41 N C -0.591 175.033 175.510 0.190 0.000 1.236 41 N CA -0.179 52.935 53.050 0.106 0.000 0.774 41 N CB 1.134 39.638 38.487 0.027 0.000 1.534 41 N HN -0.063 nan 8.380 nan 0.000 0.478 42 D N -0.179 120.317 120.400 0.160 0.000 2.218 42 D HA -0.292 4.348 4.640 -0.000 0.000 0.194 42 D C 2.049 178.355 176.300 0.009 0.000 1.007 42 D CA 3.057 57.117 54.000 0.100 0.000 0.879 42 D CB -0.521 40.310 40.800 0.051 0.000 0.918 42 D HN 0.779 nan 8.370 nan 0.000 0.449 43 K N 0.520 120.927 120.400 0.012 0.000 2.089 43 K HA -0.037 4.283 4.320 -0.000 0.000 0.210 43 K C 2.324 178.902 176.600 -0.037 0.000 1.048 43 K CA 2.303 58.581 56.287 -0.016 0.000 0.926 43 K CB -1.728 30.768 32.500 -0.007 0.000 0.714 43 K HN 0.426 nan 8.250 nan 0.000 0.448 44 L N -0.294 120.922 121.223 -0.011 0.000 2.567 44 L HA 0.477 4.817 4.340 -0.000 0.000 0.225 44 L C 2.849 179.626 176.870 -0.155 0.000 1.119 44 L CA 1.706 56.530 54.840 -0.027 0.000 0.871 44 L CB -1.863 40.230 42.059 0.056 0.000 1.036 44 L HN 0.739 nan 8.230 nan 0.000 0.459 45 K N 0.371 120.586 120.400 -0.309 0.000 2.034 45 K HA -0.137 4.183 4.320 -0.000 0.000 0.214 45 K C 2.562 178.878 176.600 -0.473 0.000 1.051 45 K CA 2.240 58.090 56.287 -0.729 0.000 0.931 45 K CB -1.840 30.231 32.500 -0.715 0.000 0.715 45 K HN 0.865 nan 8.250 nan 0.000 0.446 46 G N 0.234 108.844 108.800 -0.316 0.000 2.421 46 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 46 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 46 G C 2.098 176.794 174.900 -0.339 0.000 1.171 46 G CA 2.660 47.592 45.100 -0.280 0.000 0.775 46 G HN 0.857 nan 8.290 nan 0.000 0.543 47 R N 0.232 120.533 120.500 -0.332 0.000 2.097 47 R HA -0.038 4.301 4.340 -0.000 0.000 0.236 47 R C 2.747 178.620 176.300 -0.711 0.000 1.135 47 R CA 2.081 57.875 56.100 -0.509 0.000 0.934 47 R CB -1.450 28.726 30.300 -0.207 0.000 0.846 47 R HN 0.334 nan 8.270 nan 0.000 0.431 48 V N 1.256 121.022 119.914 -0.246 0.000 2.332 48 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 48 V C 2.456 178.410 176.094 -0.233 0.000 1.055 48 V CA 2.363 64.638 62.300 -0.041 0.000 1.038 48 V CB -0.633 31.205 31.823 0.025 0.000 0.651 48 V HN 0.688 nan 8.190 nan 0.000 0.450 49 E N -0.053 119.968 120.200 -0.298 0.000 2.118 49 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 49 E C 2.465 178.895 176.600 -0.282 0.000 0.992 49 E CA 1.600 57.843 56.400 -0.262 0.000 0.804 49 E CB -0.200 29.352 29.700 -0.248 0.000 0.741 49 E HN 0.817 nan 8.360 nan 0.000 0.458 50 E N 0.859 120.814 120.200 -0.408 0.000 2.051 50 E HA -0.202 4.147 4.350 -0.000 0.000 0.192 50 E C 1.668 178.087 176.600 -0.300 0.000 0.991 50 E CA 1.546 57.702 56.400 -0.408 0.000 0.799 50 E CB -1.034 28.321 29.700 -0.575 0.000 0.748 50 E HN 0.186 nan 8.360 nan 0.000 0.449 51 F N 1.098 120.954 119.950 -0.157 0.000 2.075 51 F HA 0.099 4.625 4.527 -0.000 0.000 0.297 51 F C 3.020 178.620 175.800 -0.334 0.000 1.113 51 F CA 0.817 58.745 58.000 -0.119 0.000 1.218 51 F CB -1.139 37.828 39.000 -0.055 0.000 0.984 51 F HN 0.296 nan 8.300 nan 0.000 0.472 52 A N 0.271 122.845 122.820 -0.411 0.000 1.927 52 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 52 A C 2.463 179.939 177.584 -0.179 0.000 1.185 52 A CA 2.415 54.099 52.037 -0.589 0.000 0.639 52 A CB -1.391 17.377 19.000 -0.388 0.000 0.820 52 A HN 0.348 nan 8.150 nan 0.000 0.451 53 A N -0.849 121.895 122.820 -0.128 0.000 1.898 53 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 53 A C 2.056 179.605 177.584 -0.059 0.000 1.181 53 A CA 1.496 53.492 52.037 -0.069 0.000 0.620 53 A CB -0.569 18.385 19.000 -0.076 0.000 0.819 53 A HN 0.672 nan 8.150 nan 0.000 0.442 54 Q N -0.647 119.125 119.800 -0.047 0.000 2.291 54 Q HA 0.006 4.346 4.340 -0.000 0.000 0.206 54 Q C 0.494 176.404 176.000 -0.149 0.000 0.976 54 Q CA 0.764 56.552 55.803 -0.025 0.000 0.875 54 Q CB -0.207 28.588 28.738 0.095 0.000 0.927 54 Q HN 0.627 nan 8.270 nan 0.000 0.450 55 L N -0.463 120.634 121.223 -0.209 0.000 3.094 55 L HA 0.353 4.692 4.340 -0.000 0.000 0.254 55 L C 0.618 177.300 176.870 -0.312 0.000 1.298 55 L CA -0.164 54.393 54.840 -0.471 0.000 1.050 55 L CB 0.334 42.281 42.059 -0.186 0.000 1.420 55 L HN 0.252 nan 8.230 nan 0.000 0.548 56 G N 0.168 108.883 108.800 -0.142 0.000 2.153 56 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 56 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 56 G C 0.156 175.157 174.900 0.168 0.000 0.994 56 G CA 0.633 45.803 45.100 0.117 0.000 0.698 56 G HN 0.474 nan 8.290 nan 0.000 0.521 57 S N -0.548 115.246 115.700 0.156 0.000 2.570 57 S HA 0.627 5.097 4.470 -0.000 0.000 0.286 57 S C -0.016 174.654 174.600 0.117 0.000 1.099 57 S CA 0.401 58.722 58.200 0.201 0.000 0.913 57 S CB 1.844 65.276 63.200 0.387 0.000 1.085 57 S HN 0.634 nan 8.310 nan 0.000 0.480 58 D N 1.934 122.384 120.400 0.082 0.000 2.556 58 D HA 0.192 4.832 4.640 -0.000 0.000 0.237 58 D C -0.216 176.088 176.300 0.005 0.000 1.296 58 D CA -0.157 53.859 54.000 0.028 0.000 0.807 58 D CB -0.509 40.295 40.800 0.006 0.000 1.084 58 D HN 0.484 nan 8.370 nan 0.000 0.510 59 I N 1.142 121.710 120.570 -0.003 0.000 2.363 59 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 59 I C -0.537 175.579 176.117 -0.000 0.000 1.075 59 I CA -0.534 60.704 61.300 -0.103 0.000 1.333 59 I CB 1.330 39.122 38.000 -0.346 0.000 1.415 59 I HN -0.208 nan 8.210 nan 0.000 0.502 60 V N 8.112 128.032 119.914 0.009 0.000 2.559 60 V HA 0.381 4.501 4.120 -0.000 0.000 0.289 60 V C -0.341 175.848 176.094 0.157 0.000 1.036 60 V CA -0.386 61.984 62.300 0.117 0.000 0.887 60 V CB 1.631 33.502 31.823 0.081 0.000 1.022 60 V HN 0.487 nan 8.190 nan 0.000 0.442 61 L N 3.501 124.775 121.223 0.085 0.000 2.341 61 L HA 0.760 5.100 4.340 -0.000 0.000 0.278 61 L C 0.623 177.270 176.870 -0.372 0.000 1.005 61 L CA -0.597 54.192 54.840 -0.085 0.000 0.818 61 L CB 1.772 43.702 42.059 -0.214 0.000 1.259 61 L HN 0.726 nan 8.230 nan 0.000 0.418 62 Q N 1.206 120.649 119.800 -0.595 0.000 2.311 62 Q HA 0.393 4.733 4.340 -0.000 0.000 0.272 62 Q C -0.470 175.204 176.000 -0.544 0.000 1.012 62 Q CA -0.020 55.185 55.803 -0.997 0.000 0.891 62 Q CB 1.254 29.618 28.738 -0.623 0.000 1.201 62 Q HN 0.765 nan 8.270 nan 0.000 0.391 63 C N 2.485 121.488 119.300 -0.494 0.000 2.811 63 C HA 0.622 5.082 4.460 -0.000 0.000 0.352 63 C C -1.992 172.871 174.990 -0.211 0.000 1.098 63 C CA -0.569 58.268 59.018 -0.302 0.000 1.295 63 C CB 1.487 29.049 27.740 -0.297 0.000 1.758 63 C HN 1.010 nan 8.230 nan 0.000 0.488 64 D N 3.632 123.946 120.400 -0.143 0.000 2.462 64 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 64 D C 1.037 177.315 176.300 -0.037 0.000 1.122 64 D CA -0.223 53.726 54.000 -0.085 0.000 0.864 64 D CB 2.000 42.757 40.800 -0.070 0.000 1.098 64 D HN 0.626 nan 8.370 nan 0.000 0.541 65 V N 2.363 122.269 119.914 -0.013 0.000 3.141 65 V HA 0.013 4.132 4.120 -0.000 0.000 0.265 65 V C 2.122 178.272 176.094 0.094 0.000 1.126 65 V CA 1.376 63.702 62.300 0.042 0.000 1.141 65 V CB -0.758 31.106 31.823 0.069 0.000 0.743 65 V HN 0.496 nan 8.190 nan 0.000 0.492 66 A N 0.335 123.201 122.820 0.077 0.000 1.972 66 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 66 A C 1.252 178.889 177.584 0.088 0.000 1.169 66 A CA 1.052 53.148 52.037 0.098 0.000 0.635 66 A CB -0.324 18.720 19.000 0.073 0.000 0.810 66 A HN 0.645 nan 8.150 nan 0.000 0.446 67 E N 0.787 121.021 120.200 0.057 0.000 2.146 67 E HA 0.163 4.513 4.350 -0.000 0.000 0.282 67 E C -0.483 176.153 176.600 0.060 0.000 0.989 67 E CA -0.493 55.936 56.400 0.047 0.000 0.799 67 E CB 0.875 30.585 29.700 0.017 0.000 1.088 67 E HN 0.318 nan 8.360 nan 0.000 0.397 68 D N 2.448 122.895 120.400 0.079 0.000 2.190 68 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 68 D C 1.389 177.726 176.300 0.062 0.000 0.992 68 D CA 1.543 55.597 54.000 0.091 0.000 0.854 68 D CB 0.447 41.300 40.800 0.089 0.000 0.936 68 D HN 0.507 nan 8.370 nan 0.000 0.462 69 A N 0.543 123.387 122.820 0.039 0.000 1.855 69 A HA -0.116 4.204 4.320 -0.000 0.000 0.213 69 A C 2.325 179.912 177.584 0.005 0.000 1.195 69 A CA 1.601 53.651 52.037 0.023 0.000 0.610 69 A CB -0.723 18.285 19.000 0.013 0.000 0.837 69 A HN 0.163 nan 8.150 nan 0.000 0.444 70 S N -0.012 115.680 115.700 -0.014 0.000 2.401 70 S HA -0.258 4.211 4.470 -0.000 0.000 0.236 70 S C 1.888 176.450 174.600 -0.064 0.000 1.058 70 S CA 2.074 60.243 58.200 -0.053 0.000 1.151 70 S CB -0.667 62.496 63.200 -0.061 0.000 1.049 70 S HN 0.452 nan 8.310 nan 0.000 0.432 71 I N 1.405 121.961 120.570 -0.023 0.000 2.151 71 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 71 I C 2.328 178.496 176.117 0.085 0.000 1.080 71 I CA 1.803 63.106 61.300 0.006 0.000 1.339 71 I CB -0.502 37.554 38.000 0.093 0.000 1.039 71 I HN 0.316 nan 8.210 nan 0.000 0.409 72 D N 0.272 120.730 120.400 0.096 0.000 2.117 72 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 72 D C 2.255 178.603 176.300 0.080 0.000 0.987 72 D CA 1.642 55.714 54.000 0.120 0.000 0.829 72 D CB -0.267 40.581 40.800 0.080 0.000 0.961 72 D HN 0.304 nan 8.370 nan 0.000 0.460 73 T N 1.470 116.033 114.554 0.014 0.000 2.622 73 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 73 T C 1.874 176.537 174.700 -0.061 0.000 1.047 73 T CA 1.092 63.179 62.100 -0.021 0.000 1.159 73 T CB -0.239 68.600 68.868 -0.049 0.000 0.863 73 T HN 0.107 nan 8.240 nan 0.000 0.422 74 M N 0.478 119.992 119.600 -0.144 0.000 2.106 74 M HA -0.119 4.360 4.480 -0.000 0.000 0.259 74 M C 1.753 177.872 176.300 -0.303 0.000 1.068 74 M CA 1.893 57.021 55.300 -0.287 0.000 1.100 74 M CB -0.866 31.468 32.600 -0.444 0.000 1.351 74 M HN 0.247 nan 8.290 nan 0.000 0.404 75 F N 0.211 120.110 119.950 -0.085 0.000 2.325 75 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 75 F C 2.558 178.339 175.800 -0.031 0.000 1.090 75 F CA 1.059 59.022 58.000 -0.061 0.000 1.392 75 F CB -1.169 37.828 39.000 -0.006 0.000 1.053 75 F HN 0.250 nan 8.300 nan 0.000 0.521 76 A N 0.121 123.019 122.820 0.130 0.000 1.858 76 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 76 A C 2.152 179.752 177.584 0.027 0.000 1.190 76 A CA 1.861 53.943 52.037 0.074 0.000 0.617 76 A CB -0.834 18.193 19.000 0.046 0.000 0.827 76 A HN 0.379 nan 8.150 nan 0.000 0.443 77 E N -0.762 119.423 120.200 -0.026 0.000 2.038 77 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 77 E C 1.926 178.474 176.600 -0.086 0.000 1.000 77 E CA 1.342 57.705 56.400 -0.061 0.000 0.803 77 E CB -0.321 29.322 29.700 -0.094 0.000 0.750 77 E HN 0.457 nan 8.360 nan 0.000 0.448 78 L N 0.931 122.074 121.223 -0.134 0.000 2.189 78 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 78 L C 2.064 178.909 176.870 -0.041 0.000 1.097 78 L CA 2.012 56.738 54.840 -0.189 0.000 0.764 78 L CB -0.789 41.110 42.059 -0.267 0.000 0.900 78 L HN 0.151 nan 8.230 nan 0.000 0.436 79 G N -0.836 107.994 108.800 0.050 0.000 2.491 79 G HA2 -0.417 3.542 3.960 -0.000 0.000 0.218 79 G HA3 -0.417 3.542 3.960 -0.000 0.000 0.218 79 G C 1.744 176.697 174.900 0.089 0.000 1.180 79 G CA 1.743 46.910 45.100 0.111 0.000 0.774 79 G HN 0.530 nan 8.290 nan 0.000 0.562 80 K N 0.080 120.503 120.400 0.040 0.000 2.034 80 K HA -0.049 4.271 4.320 -0.000 0.000 0.214 80 K C 2.650 179.279 176.600 0.048 0.000 1.051 80 K CA 2.216 58.522 56.287 0.032 0.000 0.931 80 K CB -1.132 31.370 32.500 0.002 0.000 0.715 80 K HN 0.327 nan 8.250 nan 0.000 0.446 81 V N -2.041 117.879 119.914 0.009 0.000 2.331 81 V HA 0.001 4.120 4.120 -0.000 0.000 0.242 81 V C 0.669 176.919 176.094 0.260 0.000 1.034 81 V CA 0.472 62.791 62.300 0.032 0.000 1.027 81 V CB -0.383 31.324 31.823 -0.193 0.000 0.667 81 V HN 0.706 nan 8.190 nan 0.000 0.457 82 W N 1.890 123.210 121.300 0.033 0.000 2.347 82 W HA 0.449 5.109 4.660 -0.000 0.000 0.321 82 W C -1.958 174.630 176.519 0.115 0.000 0.971 82 W CA -3.060 54.331 57.345 0.075 0.000 1.508 82 W CB -0.197 29.305 29.460 0.071 0.000 1.299 82 W HN 0.199 nan 8.180 nan 0.000 0.399 83 P HA -0.106 nan 4.420 nan 0.000 0.226 83 P C -0.012 177.431 177.300 0.238 0.000 1.153 83 P CA 1.300 64.529 63.100 0.216 0.000 0.777 83 P CB 0.795 32.580 31.700 0.142 0.000 0.794 84 K N 0.195 120.752 120.400 0.263 0.000 2.652 84 K HA 0.297 4.617 4.320 -0.000 0.000 0.249 84 K C -0.438 176.308 176.600 0.243 0.000 0.986 84 K CA -0.612 55.804 56.287 0.215 0.000 0.867 84 K CB 1.576 34.121 32.500 0.076 0.000 1.201 84 K HN -0.063 nan 8.250 nan 0.000 0.450 85 F N -0.246 119.737 119.950 0.055 0.000 2.544 85 F HA 0.541 5.068 4.527 -0.000 0.000 0.378 85 F C 0.291 176.052 175.800 -0.065 0.000 1.112 85 F CA -1.042 56.918 58.000 -0.065 0.000 1.115 85 F CB 0.532 39.598 39.000 0.111 0.000 1.436 85 F HN 0.273 nan 8.300 nan 0.000 0.496 86 D N -0.332 119.998 120.400 -0.116 0.000 2.538 86 D HA 0.427 5.066 4.640 -0.000 0.000 0.231 86 D C 0.427 176.637 176.300 -0.150 0.000 1.229 86 D CA 0.527 54.416 54.000 -0.184 0.000 0.828 86 D CB 0.735 41.460 40.800 -0.124 0.000 1.035 86 D HN 1.005 nan 8.370 nan 0.000 0.495 87 G N 1.456 110.151 108.800 -0.176 0.000 2.343 87 G HA2 0.153 4.113 3.960 -0.000 0.000 0.465 87 G HA3 0.153 4.113 3.960 -0.000 0.000 0.465 87 G C -1.324 173.852 174.900 0.460 0.000 1.282 87 G CA -0.858 44.223 45.100 -0.031 0.000 0.996 87 G HN 0.154 nan 8.290 nan 0.000 0.521 88 F N -2.224 117.907 119.950 0.302 0.000 2.662 88 F HA 0.837 5.364 4.527 -0.000 0.000 0.312 88 F C -0.698 175.268 175.800 0.277 0.000 1.113 88 F CA -1.583 56.630 58.000 0.355 0.000 0.951 88 F CB 1.450 40.737 39.000 0.479 0.000 1.344 88 F HN 0.590 nan 8.300 nan 0.000 0.462 89 V N 1.880 122.093 119.914 0.499 0.000 2.417 89 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 89 V C -0.801 175.584 176.094 0.485 0.000 1.024 89 V CA -0.475 62.035 62.300 0.349 0.000 0.861 89 V CB 1.158 33.097 31.823 0.193 0.000 0.985 89 V HN 0.949 nan 8.190 nan 0.000 0.436 90 H N 3.926 123.185 119.070 0.316 0.000 2.673 90 H HA 0.415 4.970 4.556 -0.000 0.000 0.293 90 H C -0.637 174.739 175.328 0.080 0.000 1.065 90 H CA -0.055 56.163 56.048 0.284 0.000 1.236 90 H CB 1.490 31.451 29.762 0.332 0.000 1.389 90 H HN 0.610 nan 8.280 nan 0.000 0.481 91 S N 7.332 122.949 115.700 -0.138 0.000 2.060 91 S HA 0.403 4.873 4.470 -0.000 0.000 0.156 91 S C -0.781 173.717 174.600 -0.170 0.000 1.690 91 S CA -0.588 57.548 58.200 -0.106 0.000 1.238 91 S CB -0.803 62.397 63.200 0.000 0.000 1.150 91 S HN 0.602 nan 8.310 nan 0.000 0.437 92 I N 2.173 122.552 120.570 -0.319 0.000 2.500 92 I HA 0.617 4.787 4.170 -0.000 0.000 0.286 92 I C 0.125 176.203 176.117 -0.065 0.000 1.063 92 I CA -0.717 60.458 61.300 -0.210 0.000 1.062 92 I CB 2.176 39.995 38.000 -0.301 0.000 1.223 92 I HN 0.529 nan 8.210 nan 0.000 0.435 93 G N 5.452 114.270 108.800 0.030 0.000 2.740 93 G HA2 0.719 4.679 3.960 -0.000 0.000 0.296 93 G HA3 0.719 4.679 3.960 -0.000 0.000 0.296 93 G C -2.035 172.974 174.900 0.181 0.000 1.439 93 G CA -0.402 44.749 45.100 0.084 0.000 1.066 93 G HN 0.318 nan 8.290 nan 0.000 0.527 94 F N 1.628 121.561 119.950 -0.028 0.000 2.628 94 F HA 0.796 5.322 4.527 -0.000 0.000 0.309 94 F C -0.913 174.862 175.800 -0.042 0.000 1.108 94 F CA -0.809 57.174 58.000 -0.028 0.000 0.971 94 F CB 2.338 41.333 39.000 -0.008 0.000 1.279 94 F HN 0.908 nan 8.300 nan 0.000 0.441 95 A N 5.477 127.666 122.820 -1.052 0.000 2.437 95 A HA 0.736 5.056 4.320 -0.000 0.000 0.293 95 A C -3.014 173.927 177.584 -1.072 0.000 1.038 95 A CA -1.764 49.745 52.037 -0.879 0.000 0.708 95 A CB 1.138 19.878 19.000 -0.433 0.000 1.251 95 A HN 0.450 nan 8.150 nan 0.000 0.409 96 P HA -0.027 nan 4.420 nan 0.000 0.259 96 P C 1.418 178.583 177.300 -0.225 0.000 1.155 96 P CA 1.317 64.206 63.100 -0.350 0.000 0.759 96 P CB 0.608 32.243 31.700 -0.109 0.000 0.753 97 G N 3.617 112.356 108.800 -0.100 0.000 2.532 97 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.222 97 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.222 97 G C 1.007 175.885 174.900 -0.036 0.000 1.102 97 G CA 0.864 45.934 45.100 -0.048 0.000 0.742 97 G HN 0.567 nan 8.290 nan 0.000 0.577 98 D N 0.063 120.446 120.400 -0.030 0.000 2.194 98 D HA -0.088 4.551 4.640 -0.000 0.000 0.204 98 D C 2.101 178.389 176.300 -0.020 0.000 0.964 98 D CA 0.547 54.538 54.000 -0.014 0.000 0.846 98 D CB -0.582 40.215 40.800 -0.006 0.000 0.962 98 D HN 0.211 nan 8.370 nan 0.000 0.490 99 Q N -0.127 119.648 119.800 -0.042 0.000 2.173 99 Q HA -0.097 4.243 4.340 -0.000 0.000 0.208 99 Q C 1.285 177.277 176.000 -0.013 0.000 0.989 99 Q CA 0.718 56.502 55.803 -0.033 0.000 0.872 99 Q CB -0.221 28.473 28.738 -0.073 0.000 0.909 99 Q HN 0.309 nan 8.270 nan 0.000 0.420 100 L N 1.129 122.331 121.223 -0.035 0.000 2.851 100 L HA 0.185 4.525 4.340 -0.000 0.000 0.237 100 L C -0.607 176.277 176.870 0.025 0.000 1.257 100 L CA 0.145 54.977 54.840 -0.015 0.000 1.061 100 L CB -0.416 41.613 42.059 -0.050 0.000 1.372 100 L HN 0.023 nan 8.230 nan 0.000 0.493 101 D N -0.593 119.826 120.400 0.032 0.000 2.763 101 D HA 0.523 5.163 4.640 -0.000 0.000 0.235 101 D C 0.193 176.519 176.300 0.043 0.000 1.334 101 D CA 0.486 54.509 54.000 0.038 0.000 0.950 101 D CB 1.351 42.166 40.800 0.025 0.000 1.433 101 D HN 0.225 nan 8.370 nan 0.000 0.580 102 G N 3.017 111.850 108.800 0.056 0.000 2.698 102 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.225 102 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.225 102 G C -0.447 174.498 174.900 0.076 0.000 1.345 102 G CA -0.424 44.709 45.100 0.054 0.000 0.871 102 G HN 0.730 nan 8.290 nan 0.000 0.540 103 D N -0.238 120.201 120.400 0.064 0.000 2.586 103 D HA -0.006 4.634 4.640 -0.000 0.000 0.234 103 D C 1.346 177.701 176.300 0.091 0.000 1.132 103 D CA 0.690 54.738 54.000 0.080 0.000 0.860 103 D CB 0.340 41.168 40.800 0.047 0.000 1.159 103 D HN 0.590 nan 8.370 nan 0.000 0.490 104 Y N 4.561 124.884 120.300 0.039 0.000 2.145 104 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 104 Y C 1.790 177.715 175.900 0.041 0.000 1.145 104 Y CA 1.579 59.705 58.100 0.043 0.000 1.148 104 Y CB -0.321 38.173 38.460 0.057 0.000 0.981 104 Y HN 0.310 nan 8.280 nan 0.000 0.507 105 V N 1.312 121.054 119.914 -0.286 0.000 2.427 105 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 105 V C 2.115 178.074 176.094 -0.225 0.000 1.051 105 V CA 1.996 64.095 62.300 -0.336 0.000 1.048 105 V CB -0.835 30.930 31.823 -0.097 0.000 0.666 105 V HN 0.440 nan 8.190 nan 0.000 0.456 106 N N 1.079 119.708 118.700 -0.120 0.000 2.039 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 106 N C 1.962 177.417 175.510 -0.092 0.000 1.044 106 N CA 1.919 54.922 53.050 -0.079 0.000 0.847 106 N CB -0.744 37.723 38.487 -0.033 0.000 1.030 106 N HN 0.472 nan 8.380 nan 0.000 0.422 107 A N 1.251 124.019 122.820 -0.087 0.000 1.902 107 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 107 A C 1.296 178.824 177.584 -0.093 0.000 1.181 107 A CA 0.635 52.635 52.037 -0.062 0.000 0.623 107 A CB -0.758 18.235 19.000 -0.012 0.000 0.818 107 A HN 0.157 nan 8.150 nan 0.000 0.443 108 V N 1.210 121.001 119.914 -0.204 0.000 2.740 108 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 108 V C 0.472 176.511 176.094 -0.092 0.000 1.054 108 V CA 0.891 63.095 62.300 -0.160 0.000 1.106 108 V CB 1.019 32.628 31.823 -0.357 0.000 0.957 108 V HN 0.797 nan 8.190 nan 0.000 0.486 109 T N 3.048 117.595 114.554 -0.012 0.000 2.864 109 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 109 T C 0.740 175.462 174.700 0.037 0.000 1.166 109 T CA -0.298 61.797 62.100 -0.008 0.000 1.007 109 T CB 1.459 70.325 68.868 -0.004 0.000 1.219 109 T HN 0.669 nan 8.240 nan 0.000 0.506 110 R N 0.274 120.773 120.500 -0.002 0.000 2.091 110 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 110 R C 1.967 178.320 176.300 0.088 0.000 1.136 110 R CA 2.156 58.254 56.100 -0.004 0.000 0.959 110 R CB -0.357 29.915 30.300 -0.048 0.000 0.856 110 R HN 0.779 nan 8.270 nan 0.000 0.437 111 E N -0.397 119.845 120.200 0.070 0.000 2.047 111 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 111 E C 1.772 178.439 176.600 0.113 0.000 0.987 111 E CA 1.742 58.192 56.400 0.084 0.000 0.799 111 E CB -0.643 29.089 29.700 0.054 0.000 0.752 111 E HN 0.454 nan 8.360 nan 0.000 0.449 112 G N 0.275 109.133 108.800 0.097 0.000 2.545 112 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 112 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 112 G C 1.551 176.541 174.900 0.150 0.000 1.218 112 G CA 0.957 46.104 45.100 0.078 0.000 0.787 112 G HN 0.406 nan 8.290 nan 0.000 0.571 113 F N 1.813 121.805 119.950 0.069 0.000 2.087 113 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 113 F C 2.549 178.467 175.800 0.198 0.000 1.100 113 F CA 2.376 60.474 58.000 0.162 0.000 1.226 113 F CB -0.090 38.970 39.000 0.099 0.000 0.983 113 F HN 0.054 nan 8.300 nan 0.000 0.479 114 K N 0.962 121.629 120.400 0.443 0.000 2.026 114 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 114 K C 2.221 178.926 176.600 0.175 0.000 1.048 114 K CA 2.059 58.526 56.287 0.300 0.000 0.929 114 K CB -0.720 31.902 32.500 0.203 0.000 0.713 114 K HN 0.449 nan 8.250 nan 0.000 0.439 115 I N 0.727 121.381 120.570 0.139 0.000 2.163 115 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 115 I C 2.502 178.672 176.117 0.088 0.000 1.081 115 I CA 1.057 62.429 61.300 0.119 0.000 1.353 115 I CB -0.447 37.623 38.000 0.118 0.000 1.054 115 I HN 0.114 nan 8.210 nan 0.000 0.407 116 A N 0.690 123.512 122.820 0.004 0.000 1.869 116 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 116 A C 2.089 179.601 177.584 -0.119 0.000 1.203 116 A CA 2.403 54.374 52.037 -0.111 0.000 0.638 116 A CB -1.333 17.534 19.000 -0.222 0.000 0.831 116 A HN 0.484 nan 8.150 nan 0.000 0.450 117 H N -1.285 117.689 119.070 -0.160 0.000 2.457 117 H HA -0.036 4.520 4.556 -0.000 0.000 0.294 117 H C 1.905 177.263 175.328 0.051 0.000 1.064 117 H CA 1.482 57.461 56.048 -0.115 0.000 1.330 117 H CB -0.160 29.445 29.762 -0.263 0.000 1.395 117 H HN 0.697 nan 8.280 nan 0.000 0.541 118 D N -0.127 120.389 120.400 0.192 0.000 2.091 118 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 118 D C 1.837 178.295 176.300 0.263 0.000 0.980 118 D CA 1.012 55.151 54.000 0.232 0.000 0.831 118 D CB 0.077 40.978 40.800 0.168 0.000 0.987 118 D HN 0.101 nan 8.370 nan 0.000 0.460 119 I N 0.421 121.112 120.570 0.203 0.000 2.235 119 I HA -0.106 4.064 4.170 -0.000 0.000 0.241 119 I C 2.376 178.618 176.117 0.208 0.000 1.085 119 I CA 0.880 62.304 61.300 0.206 0.000 1.378 119 I CB -1.401 36.727 38.000 0.214 0.000 1.076 119 I HN 0.016 nan 8.210 nan 0.000 0.415 120 S N 0.077 115.863 115.700 0.143 0.000 2.402 120 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 120 S C 2.093 176.800 174.600 0.178 0.000 1.021 120 S CA 1.566 59.842 58.200 0.126 0.000 0.974 120 S CB -0.045 63.153 63.200 -0.004 0.000 0.800 120 S HN 0.498 nan 8.310 nan 0.000 0.484 121 S N -0.486 115.309 115.700 0.158 0.000 2.891 121 S HA 0.138 4.607 4.470 -0.000 0.000 0.247 121 S C 1.603 176.332 174.600 0.215 0.000 1.063 121 S CA -0.252 58.049 58.200 0.168 0.000 0.857 121 S CB -0.690 62.590 63.200 0.135 0.000 0.800 121 S HN 0.439 nan 8.310 nan 0.000 0.540 122 Y N 3.365 123.755 120.300 0.150 0.000 2.181 122 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 122 Y C 2.607 178.605 175.900 0.163 0.000 1.146 122 Y CA 2.277 60.459 58.100 0.136 0.000 1.164 122 Y CB -0.847 37.681 38.460 0.113 0.000 0.982 122 Y HN 0.479 nan 8.280 nan 0.000 0.515 123 S N -0.082 115.676 115.700 0.097 0.000 2.407 123 S HA -0.307 4.163 4.470 -0.000 0.000 0.235 123 S C 1.985 176.654 174.600 0.114 0.000 1.036 123 S CA 1.388 59.650 58.200 0.102 0.000 1.013 123 S CB -1.532 61.844 63.200 0.293 0.000 0.820 123 S HN 0.499 nan 8.310 nan 0.000 0.476 124 F N 2.079 121.937 119.950 -0.155 0.000 2.095 124 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 124 F C 2.499 178.223 175.800 -0.126 0.000 1.104 124 F CA 1.285 59.056 58.000 -0.382 0.000 1.232 124 F CB -0.919 37.691 39.000 -0.651 0.000 0.987 124 F HN 0.201 nan 8.300 nan 0.000 0.475 125 V N 0.167 119.902 119.914 -0.298 0.000 2.788 125 V HA 0.024 4.144 4.120 -0.000 0.000 0.251 125 V C 2.349 178.236 176.094 -0.346 0.000 1.068 125 V CA 1.343 63.430 62.300 -0.354 0.000 1.090 125 V CB -0.694 30.992 31.823 -0.228 0.000 0.710 125 V HN 0.393 nan 8.190 nan 0.000 0.467 126 A N -0.104 122.388 122.820 -0.547 0.000 1.940 126 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 126 A C 2.180 179.695 177.584 -0.114 0.000 1.176 126 A CA 2.493 54.287 52.037 -0.404 0.000 0.631 126 A CB -0.453 18.276 19.000 -0.451 0.000 0.814 126 A HN 0.571 nan 8.150 nan 0.000 0.446 127 M N -1.048 118.519 119.600 -0.055 0.000 2.236 127 M HA -0.013 4.467 4.480 -0.000 0.000 0.266 127 M C 2.560 178.830 176.300 -0.049 0.000 1.070 127 M CA 1.043 56.361 55.300 0.029 0.000 1.137 127 M CB -0.338 32.206 32.600 -0.093 0.000 1.378 127 M HN 0.461 nan 8.290 nan 0.000 0.426 128 A N 0.749 123.588 122.820 0.032 0.000 1.883 128 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 128 A C 2.126 179.641 177.584 -0.115 0.000 1.186 128 A CA 2.005 54.035 52.037 -0.012 0.000 0.624 128 A CB -0.649 18.246 19.000 -0.175 0.000 0.822 128 A HN 0.395 nan 8.150 nan 0.000 0.444 129 K N -0.649 119.684 120.400 -0.113 0.000 2.009 129 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 129 K C 2.260 178.800 176.600 -0.101 0.000 1.049 129 K CA 1.314 57.550 56.287 -0.085 0.000 0.929 129 K CB -0.361 32.111 32.500 -0.046 0.000 0.714 129 K HN 0.422 nan 8.250 nan 0.000 0.440 130 A N 0.508 123.258 122.820 -0.116 0.000 1.986 130 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 130 A C 2.202 179.577 177.584 -0.348 0.000 1.171 130 A CA 1.870 53.821 52.037 -0.143 0.000 0.640 130 A CB -0.746 18.271 19.000 0.028 0.000 0.811 130 A HN 0.698 nan 8.150 nan 0.000 0.451 131 C N -2.996 115.980 119.300 -0.541 0.000 3.125 131 C HA 0.577 5.037 4.460 -0.000 0.000 0.284 131 C C 1.955 176.808 174.990 -0.228 0.000 1.386 131 C CA -0.123 58.605 59.018 -0.483 0.000 1.763 131 C CB -1.179 26.087 27.740 -0.790 0.000 2.377 131 C HN 0.610 nan 8.230 nan 0.000 0.620 132 R N 2.875 123.269 120.500 -0.176 0.000 2.112 132 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 132 R C 2.260 178.491 176.300 -0.114 0.000 1.137 132 R CA 2.738 58.758 56.100 -0.134 0.000 0.944 132 R CB -0.233 30.007 30.300 -0.100 0.000 0.857 132 R HN 0.738 nan 8.270 nan 0.000 0.435 133 S N -0.815 114.837 115.700 -0.079 0.000 2.522 133 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 133 S C 1.788 176.367 174.600 -0.035 0.000 0.986 133 S CA 0.686 58.856 58.200 -0.050 0.000 0.929 133 S CB 0.015 63.200 63.200 -0.025 0.000 0.769 133 S HN 0.323 nan 8.310 nan 0.000 0.529 134 M N 0.739 120.320 119.600 -0.032 0.000 2.447 134 M HA 0.278 4.757 4.480 -0.000 0.000 0.264 134 M C -0.109 176.124 176.300 -0.112 0.000 1.095 134 M CA 0.517 55.834 55.300 0.028 0.000 1.125 134 M CB -0.229 32.510 32.600 0.232 0.000 1.389 134 M HN 0.244 nan 8.290 nan 0.000 0.459 135 L N 1.539 122.618 121.223 -0.240 0.000 2.331 135 L HA 0.145 4.484 4.340 -0.000 0.000 0.278 135 L C 0.187 176.932 176.870 -0.207 0.000 1.106 135 L CA -0.563 54.066 54.840 -0.351 0.000 0.824 135 L CB 0.106 41.948 42.059 -0.361 0.000 1.142 135 L HN 0.133 nan 8.230 nan 0.000 0.443 136 N N 4.018 122.602 118.700 -0.194 0.000 2.444 136 N HA 0.232 4.972 4.740 -0.000 0.000 0.255 136 N C -2.304 173.131 175.510 -0.124 0.000 1.255 136 N CA -1.255 51.718 53.050 -0.127 0.000 0.933 136 N CB 0.206 38.627 38.487 -0.110 0.000 1.143 136 N HN 0.329 nan 8.380 nan 0.000 0.453 137 P HA 0.006 nan 4.420 nan 0.000 0.267 137 P C 0.696 177.942 177.300 -0.091 0.000 1.201 137 P CA 0.471 63.519 63.100 -0.086 0.000 0.775 137 P CB 0.330 31.991 31.700 -0.065 0.000 0.854 138 G N 0.881 109.626 108.800 -0.091 0.000 2.184 138 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 138 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 138 G C 0.525 175.359 174.900 -0.110 0.000 0.975 138 G CA 0.327 45.372 45.100 -0.091 0.000 0.642 138 G HN 0.636 nan 8.290 nan 0.000 0.536 139 S N 0.013 115.631 115.700 -0.135 0.000 2.580 139 S HA 0.588 5.058 4.470 -0.000 0.000 0.261 139 S C 0.537 175.046 174.600 -0.152 0.000 1.366 139 S CA 0.725 58.827 58.200 -0.164 0.000 0.996 139 S CB 1.278 64.342 63.200 -0.226 0.000 0.902 139 S HN 1.830 nan 8.310 nan 0.000 0.566 140 A N 1.381 124.107 122.820 -0.157 0.000 2.517 140 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 140 A C -1.328 176.146 177.584 -0.184 0.000 1.050 140 A CA -0.734 51.213 52.037 -0.150 0.000 0.694 140 A CB 0.850 19.777 19.000 -0.123 0.000 1.277 140 A HN 0.651 nan 8.150 nan 0.000 0.400 141 L N 1.823 122.921 121.223 -0.208 0.000 2.334 141 L HA 0.806 5.146 4.340 -0.000 0.000 0.276 141 L C -0.873 175.972 176.870 -0.043 0.000 1.014 141 L CA -0.901 53.766 54.840 -0.289 0.000 0.815 141 L CB 1.780 43.527 42.059 -0.521 0.000 1.268 141 L HN 0.672 nan 8.230 nan 0.000 0.428 142 L N 1.610 122.835 121.223 0.003 0.000 2.436 142 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 142 L C -0.369 176.463 176.870 -0.063 0.000 0.974 142 L CA 0.251 55.099 54.840 0.013 0.000 0.826 142 L CB 2.291 44.355 42.059 0.010 0.000 1.291 142 L HN 0.646 nan 8.230 nan 0.000 0.406 143 T N 4.135 118.505 114.554 -0.307 0.000 2.940 143 T HA 0.671 5.020 4.350 -0.000 0.000 0.288 143 T C -1.295 173.323 174.700 -0.137 0.000 1.045 143 T CA -0.629 61.251 62.100 -0.366 0.000 1.018 143 T CB 0.849 69.116 68.868 -1.001 0.000 1.151 143 T HN 0.390 nan 8.240 nan 0.000 0.529 144 L N 2.760 123.956 121.223 -0.045 0.000 2.322 144 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 144 L C 0.318 177.201 176.870 0.022 0.000 1.014 144 L CA -0.197 54.642 54.840 -0.002 0.000 0.815 144 L CB 1.275 43.348 42.059 0.023 0.000 1.247 144 L HN 0.764 nan 8.230 nan 0.000 0.421 145 S N 2.580 118.303 115.700 0.039 0.000 2.811 145 S HA 0.788 5.257 4.470 -0.000 0.000 0.311 145 S C -1.779 172.926 174.600 0.175 0.000 1.152 145 S CA -0.286 57.967 58.200 0.088 0.000 0.864 145 S CB 1.823 65.040 63.200 0.028 0.000 1.226 145 S HN 0.430 nan 8.310 nan 0.000 0.541 146 Y N 0.365 120.673 120.300 0.012 0.000 2.609 146 Y HA 0.457 5.007 4.550 -0.000 0.000 0.336 146 Y C 0.093 175.986 175.900 -0.011 0.000 1.129 146 Y CA -0.850 57.233 58.100 -0.029 0.000 1.040 146 Y CB 1.169 39.573 38.460 -0.094 0.000 1.310 146 Y HN 0.544 nan 8.280 nan 0.000 0.460 147 L N 3.165 123.901 121.223 -0.811 0.000 2.353 147 L HA 0.107 4.446 4.340 -0.000 0.000 0.220 147 L C 1.907 178.579 176.870 -0.330 0.000 1.133 147 L CA 2.483 57.045 54.840 -0.463 0.000 0.798 147 L CB -0.870 40.904 42.059 -0.475 0.000 0.922 147 L HN 1.001 nan 8.230 nan 0.000 0.445 148 G N -1.135 107.419 108.800 -0.411 0.000 2.501 148 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 148 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 148 G C 1.594 176.606 174.900 0.187 0.000 1.114 148 G CA 0.685 45.801 45.100 0.027 0.000 0.757 148 G HN 0.603 nan 8.290 nan 0.000 0.559 149 A N 0.496 123.400 122.820 0.140 0.000 1.930 149 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 149 A C 2.113 179.738 177.584 0.070 0.000 1.175 149 A CA 1.782 53.887 52.037 0.113 0.000 0.627 149 A CB -0.156 18.902 19.000 0.096 0.000 0.815 149 A HN 0.441 nan 8.150 nan 0.000 0.443 150 E N -1.572 118.653 120.200 0.043 0.000 2.389 150 E HA 0.106 4.456 4.350 -0.000 0.000 0.199 150 E C -0.020 176.590 176.600 0.017 0.000 0.978 150 E CA -0.014 56.408 56.400 0.036 0.000 0.912 150 E CB 0.436 30.165 29.700 0.049 0.000 0.907 150 E HN 0.322 nan 8.360 nan 0.000 0.494 151 R N 0.081 120.585 120.500 0.007 0.000 2.725 151 R HA 0.539 4.879 4.340 -0.000 0.000 0.277 151 R C -1.064 175.248 176.300 0.020 0.000 0.987 151 R CA -0.813 55.289 56.100 0.004 0.000 0.901 151 R CB 1.632 31.925 30.300 -0.012 0.000 1.207 151 R HN -0.066 nan 8.270 nan 0.000 0.463 152 A N 3.443 126.275 122.820 0.020 0.000 2.396 152 A HA 0.411 4.731 4.320 -0.000 0.000 0.279 152 A C 0.122 177.737 177.584 0.052 0.000 1.165 152 A CA -0.056 51.996 52.037 0.026 0.000 0.824 152 A CB -0.234 18.773 19.000 0.012 0.000 1.100 152 A HN 0.574 nan 8.150 nan 0.000 0.516 153 I N 4.360 124.984 120.570 0.090 0.000 2.433 153 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 153 I C -2.165 174.038 176.117 0.142 0.000 1.001 153 I CA -2.277 59.089 61.300 0.111 0.000 1.119 153 I CB 2.132 40.197 38.000 0.109 0.000 1.289 153 I HN 0.432 nan 8.210 nan 0.000 0.438 154 P HA 0.089 nan 4.420 nan 0.000 0.266 154 P C 0.047 177.435 177.300 0.146 0.000 1.193 154 P CA 0.259 63.429 63.100 0.116 0.000 0.770 154 P CB 0.281 32.033 31.700 0.086 0.000 0.836 155 N N -0.415 118.369 118.700 0.140 0.000 2.922 155 N HA -0.321 4.419 4.740 -0.000 0.000 0.224 155 N C 0.993 176.606 175.510 0.173 0.000 0.833 155 N CA 1.653 54.786 53.050 0.138 0.000 1.103 155 N CB -1.812 36.739 38.487 0.106 0.000 1.000 155 N HN 0.501 nan 8.380 nan 0.000 0.621 156 Y N 2.540 122.876 120.300 0.060 0.000 2.352 156 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 156 Y C 1.409 177.333 175.900 0.041 0.000 1.136 156 Y CA 1.774 59.905 58.100 0.051 0.000 1.227 156 Y CB 0.015 38.535 38.460 0.100 0.000 0.991 156 Y HN 0.145 nan 8.280 nan 0.000 0.545 157 N N -0.783 117.965 118.700 0.081 0.000 1.127 157 N HA -0.358 4.382 4.740 -0.000 0.000 0.124 157 N C 1.235 176.721 175.510 -0.040 0.000 0.690 157 N CA 1.805 54.908 53.050 0.088 0.000 0.874 157 N CB -1.487 37.164 38.487 0.273 0.000 1.192 157 N HN 0.235 nan 8.380 nan 0.000 0.573 158 V N 1.073 121.064 119.914 0.128 0.000 2.828 158 V HA -0.175 3.945 4.120 -0.000 0.000 0.260 158 V C 2.279 178.249 176.094 -0.207 0.000 1.101 158 V CA 1.679 64.033 62.300 0.091 0.000 1.123 158 V CB -0.404 31.526 31.823 0.178 0.000 0.704 158 V HN 0.342 nan 8.190 nan 0.000 0.493 159 M N -0.151 119.204 119.600 -0.408 0.000 2.175 159 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 159 M C 2.283 178.318 176.300 -0.442 0.000 1.063 159 M CA 1.767 56.684 55.300 -0.639 0.000 1.119 159 M CB -1.929 29.913 32.600 -1.263 0.000 1.377 159 M HN 0.443 nan 8.290 nan 0.000 0.415 160 G N 0.726 109.366 108.800 -0.267 0.000 2.553 160 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 160 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 160 G C 1.444 176.343 174.900 -0.003 0.000 1.195 160 G CA 1.055 46.207 45.100 0.086 0.000 0.779 160 G HN 0.366 nan 8.290 nan 0.000 0.577 161 L N 1.452 122.638 121.223 -0.063 0.000 2.042 161 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 161 L C 3.340 180.115 176.870 -0.159 0.000 1.076 161 L CA 1.967 56.813 54.840 0.010 0.000 0.749 161 L CB -0.904 41.260 42.059 0.175 0.000 0.893 161 L HN 0.301 nan 8.230 nan 0.000 0.432 162 A N -0.975 121.511 122.820 -0.556 0.000 1.902 162 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 162 A C 2.337 179.790 177.584 -0.217 0.000 1.181 162 A CA 1.461 53.063 52.037 -0.725 0.000 0.623 162 A CB -0.356 18.234 19.000 -0.684 0.000 0.818 162 A HN 0.222 nan 8.150 nan 0.000 0.443 163 K N -0.039 120.308 120.400 -0.088 0.000 2.097 163 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 163 K C 2.246 178.878 176.600 0.054 0.000 1.050 163 K CA 1.302 57.613 56.287 0.041 0.000 0.938 163 K CB -0.907 31.694 32.500 0.169 0.000 0.718 163 K HN 0.449 nan 8.250 nan 0.000 0.442 164 A N 0.932 123.786 122.820 0.055 0.000 1.908 164 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 164 A C 2.434 180.075 177.584 0.095 0.000 1.181 164 A CA 2.358 54.442 52.037 0.078 0.000 0.627 164 A CB -0.727 18.324 19.000 0.086 0.000 0.818 164 A HN 0.346 nan 8.150 nan 0.000 0.445 165 S N -0.835 114.925 115.700 0.100 0.000 2.382 165 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 165 S C 1.937 176.614 174.600 0.128 0.000 1.027 165 S CA 1.472 59.755 58.200 0.140 0.000 0.991 165 S CB -0.463 62.864 63.200 0.211 0.000 0.823 165 S HN 0.516 nan 8.310 nan 0.000 0.469 166 L N 1.806 123.085 121.223 0.092 0.000 2.046 166 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 166 L C 2.259 179.187 176.870 0.097 0.000 1.077 166 L CA 2.083 56.977 54.840 0.091 0.000 0.747 166 L CB -0.738 41.346 42.059 0.043 0.000 0.896 166 L HN 0.346 nan 8.230 nan 0.000 0.432 167 E N -0.363 119.884 120.200 0.078 0.000 2.106 167 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 167 E C 2.162 178.828 176.600 0.109 0.000 0.984 167 E CA 1.005 57.447 56.400 0.071 0.000 0.806 167 E CB -0.310 29.421 29.700 0.050 0.000 0.750 167 E HN 0.671 nan 8.360 nan 0.000 0.458 168 A N 1.628 124.535 122.820 0.144 0.000 1.902 168 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 168 A C 1.907 179.669 177.584 0.296 0.000 1.181 168 A CA 1.663 53.832 52.037 0.221 0.000 0.623 168 A CB -0.828 18.317 19.000 0.242 0.000 0.818 168 A HN 0.259 nan 8.150 nan 0.000 0.443 169 N N -0.346 118.494 118.700 0.234 0.000 2.094 169 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 169 N C 1.621 177.271 175.510 0.235 0.000 1.023 169 N CA 1.463 54.653 53.050 0.234 0.000 0.857 169 N CB -0.156 38.466 38.487 0.225 0.000 1.013 169 N HN 0.229 nan 8.380 nan 0.000 0.426 170 V N 1.231 121.281 119.914 0.226 0.000 2.287 170 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 170 V C 2.311 178.471 176.094 0.110 0.000 1.053 170 V CA 1.735 64.156 62.300 0.201 0.000 1.027 170 V CB -0.488 31.415 31.823 0.133 0.000 0.646 170 V HN 0.364 nan 8.190 nan 0.000 0.447 171 R N -1.446 119.104 120.500 0.085 0.000 2.066 171 R HA -0.143 4.196 4.340 -0.000 0.000 0.232 171 R C 2.323 178.579 176.300 -0.073 0.000 1.131 171 R CA 1.883 57.969 56.100 -0.023 0.000 0.955 171 R CB -0.505 29.747 30.300 -0.080 0.000 0.851 171 R HN 0.512 nan 8.270 nan 0.000 0.432 172 Y N 0.588 120.901 120.300 0.022 0.000 2.242 172 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 172 Y C 2.432 178.324 175.900 -0.014 0.000 1.137 172 Y CA 1.281 59.387 58.100 0.009 0.000 1.181 172 Y CB -0.157 38.316 38.460 0.022 0.000 0.989 172 Y HN -0.007 nan 8.280 nan 0.000 0.527 173 M N -0.916 118.753 119.600 0.115 0.000 2.132 173 M HA -0.181 4.298 4.480 -0.000 0.000 0.263 173 M C 2.554 178.835 176.300 -0.031 0.000 1.065 173 M CA 1.590 56.890 55.300 0.000 0.000 1.122 173 M CB -0.448 32.098 32.600 -0.090 0.000 1.365 173 M HN 0.290 nan 8.290 nan 0.000 0.411 174 A N 0.572 123.379 122.820 -0.022 0.000 1.908 174 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 174 A C 1.975 179.529 177.584 -0.050 0.000 1.181 174 A CA 2.124 54.135 52.037 -0.044 0.000 0.627 174 A CB -1.165 17.812 19.000 -0.038 0.000 0.818 174 A HN 0.620 nan 8.150 nan 0.000 0.445 175 N N -0.051 118.620 118.700 -0.050 0.000 2.142 175 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 175 N C 1.977 177.471 175.510 -0.027 0.000 1.023 175 N CA 1.277 54.296 53.050 -0.052 0.000 0.852 175 N CB -0.180 38.255 38.487 -0.088 0.000 0.998 175 N HN 0.394 nan 8.380 nan 0.000 0.424 176 A N 1.403 124.219 122.820 -0.006 0.000 1.858 176 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 176 A C 2.150 179.715 177.584 -0.032 0.000 1.190 176 A CA 1.409 53.443 52.037 -0.005 0.000 0.617 176 A CB -0.423 18.583 19.000 0.011 0.000 0.827 176 A HN 0.356 nan 8.150 nan 0.000 0.443 177 M N -0.525 119.044 119.600 -0.051 0.000 2.514 177 M HA 0.095 4.575 4.480 -0.000 0.000 0.258 177 M C 2.131 178.388 176.300 -0.071 0.000 1.119 177 M CA 0.636 55.894 55.300 -0.071 0.000 1.111 177 M CB -0.297 32.243 32.600 -0.100 0.000 1.390 177 M HN 0.453 nan 8.290 nan 0.000 0.475 178 G N 2.530 111.293 108.800 -0.063 0.000 2.513 178 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 178 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 178 G C -0.901 173.967 174.900 -0.054 0.000 1.160 178 G CA 0.889 45.953 45.100 -0.060 0.000 0.767 178 G HN 0.352 nan 8.290 nan 0.000 0.571 179 P HA -0.044 nan 4.420 nan 0.000 0.218 179 P C 1.191 178.464 177.300 -0.044 0.000 1.148 179 P CA 1.227 64.303 63.100 -0.040 0.000 0.822 179 P CB 0.030 31.710 31.700 -0.033 0.000 0.784 180 E N -0.404 119.765 120.200 -0.052 0.000 2.338 180 E HA 0.210 4.560 4.350 -0.000 0.000 0.231 180 E C 0.831 177.389 176.600 -0.070 0.000 1.231 180 E CA 0.078 56.444 56.400 -0.057 0.000 1.490 180 E CB -1.198 28.467 29.700 -0.058 0.000 1.360 180 E HN 0.209 nan 8.360 nan 0.000 0.435 181 G N 0.238 108.997 108.800 -0.068 0.000 2.168 181 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.257 181 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.257 181 G C 0.147 174.991 174.900 -0.094 0.000 0.997 181 G CA 0.444 45.499 45.100 -0.075 0.000 0.708 181 G HN 0.322 nan 8.290 nan 0.000 0.520 182 V N 0.663 120.516 119.914 -0.102 0.000 2.427 182 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 182 V C 0.773 176.799 176.094 -0.113 0.000 1.034 182 V CA -0.705 61.521 62.300 -0.124 0.000 0.893 182 V CB 1.520 33.256 31.823 -0.145 0.000 0.982 182 V HN 0.400 nan 8.190 nan 0.000 0.452 183 R N 2.802 123.231 120.500 -0.119 0.000 2.668 183 R HA 0.875 5.214 4.340 -0.000 0.000 0.279 183 R C -1.545 174.691 176.300 -0.106 0.000 0.976 183 R CA -0.745 55.293 56.100 -0.104 0.000 0.978 183 R CB 2.224 32.462 30.300 -0.105 0.000 1.133 183 R HN 0.497 nan 8.270 nan 0.000 0.484 184 V N 2.174 122.046 119.914 -0.071 0.000 2.711 184 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 184 V C -0.739 175.362 176.094 0.013 0.000 1.097 184 V CA -0.948 61.337 62.300 -0.026 0.000 0.906 184 V CB 1.900 33.706 31.823 -0.027 0.000 1.015 184 V HN 0.814 nan 8.190 nan 0.000 0.427 185 N N 1.651 120.372 118.700 0.035 0.000 2.853 185 N HA 0.874 5.614 4.740 -0.000 0.000 0.258 185 N C -0.972 174.534 175.510 -0.007 0.000 1.444 185 N CA -0.413 52.641 53.050 0.008 0.000 0.837 185 N CB 2.784 41.256 38.487 -0.024 0.000 1.489 185 N HN 0.850 nan 8.380 nan 0.000 0.529 186 A N 0.514 123.314 122.820 -0.032 0.000 2.498 186 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 186 A C -1.031 176.520 177.584 -0.054 0.000 1.075 186 A CA -0.520 51.478 52.037 -0.064 0.000 0.714 186 A CB 1.062 20.013 19.000 -0.080 0.000 1.299 186 A HN 0.553 nan 8.150 nan 0.000 0.407 187 I N 1.181 121.725 120.570 -0.043 0.000 2.336 187 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 187 I C 0.492 176.577 176.117 -0.053 0.000 0.991 187 I CA -0.229 61.050 61.300 -0.035 0.000 1.227 187 I CB 2.017 40.024 38.000 0.013 0.000 1.366 187 I HN 0.533 nan 8.210 nan 0.000 0.466 188 S N 5.947 121.576 115.700 -0.119 0.000 2.464 188 S HA 0.590 5.059 4.470 -0.000 0.000 0.313 188 S C -0.002 174.608 174.600 0.018 0.000 1.078 188 S CA -0.650 57.495 58.200 -0.092 0.000 1.096 188 S CB 0.108 63.124 63.200 -0.306 0.000 1.032 188 S HN 0.631 nan 8.310 nan 0.000 0.498 189 A N 4.122 126.994 122.820 0.087 0.000 2.354 189 A HA 0.694 5.014 4.320 -0.000 0.000 0.269 189 A C 0.938 178.616 177.584 0.157 0.000 1.109 189 A CA -0.223 51.876 52.037 0.104 0.000 0.800 189 A CB 0.182 19.232 19.000 0.084 0.000 1.045 189 A HN 0.877 nan 8.150 nan 0.000 0.489 190 G N 1.405 110.269 108.800 0.107 0.000 2.684 190 G HA2 0.467 4.427 3.960 -0.000 0.000 0.255 190 G HA3 0.467 4.427 3.960 -0.000 0.000 0.255 190 G C -2.371 172.579 174.900 0.084 0.000 1.219 190 G CA -0.953 44.195 45.100 0.080 0.000 0.901 190 G HN 0.615 nan 8.290 nan 0.000 0.548 191 P HA 0.237 nan 4.420 nan 0.000 0.271 191 P C -0.610 176.667 177.300 -0.038 0.000 1.216 191 P CA 0.190 63.282 63.100 -0.014 0.000 0.771 191 P CB 1.039 32.698 31.700 -0.067 0.000 0.864 192 I N 1.621 122.168 120.570 -0.038 0.000 2.406 192 I HA 0.328 4.497 4.170 -0.000 0.000 0.290 192 I C 1.416 177.514 176.117 -0.032 0.000 0.999 192 I CA -1.091 60.193 61.300 -0.026 0.000 1.124 192 I CB 1.649 39.641 38.000 -0.013 0.000 1.289 192 I HN 0.220 nan 8.210 nan 0.000 0.441 193 R N 4.442 124.926 120.500 -0.026 0.000 4.219 193 R HA 0.090 4.430 4.340 -0.000 0.000 0.159 193 R C 0.588 176.875 176.300 -0.021 0.000 1.934 193 R CA 0.556 56.642 56.100 -0.023 0.000 1.395 193 R CB -2.397 27.893 30.300 -0.017 0.000 1.320 193 R HN 0.760 nan 8.270 nan 0.000 0.765 201 K N -0.395 120.010 120.400 0.009 0.000 2.551 201 K HA 0.326 4.646 4.320 -0.000 0.000 0.192 201 K C 1.545 178.152 176.600 0.011 0.000 1.027 201 K CA 1.993 58.285 56.287 0.009 0.000 1.059 201 K CB -1.550 30.955 32.500 0.009 0.000 0.831 201 K HN 1.787 nan 8.250 nan 0.000 0.508 202 D N -1.268 119.139 120.400 0.012 0.000 2.116 202 D HA -0.011 4.628 4.640 -0.000 0.000 0.193 202 D C 1.848 178.157 176.300 0.015 0.000 0.998 202 D CA 2.259 56.268 54.000 0.014 0.000 0.836 202 D CB -0.603 40.207 40.800 0.016 0.000 0.951 202 D HN 0.892 nan 8.370 nan 0.000 0.449 203 F N -0.513 119.443 119.950 0.011 0.000 2.720 203 F HA 0.622 5.149 4.527 -0.000 0.000 0.301 203 F C 2.895 178.700 175.800 0.009 0.000 1.103 203 F CA 1.312 59.316 58.000 0.008 0.000 1.291 203 F CB -0.716 38.283 39.000 -0.002 0.000 1.086 203 F HN 0.638 nan 8.300 nan 0.000 0.592 204 R N 0.909 121.416 120.500 0.010 0.000 2.115 204 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 204 R C 2.305 178.617 176.300 0.021 0.000 1.100 204 R CA 2.057 58.164 56.100 0.012 0.000 0.980 204 R CB -1.643 28.662 30.300 0.010 0.000 0.875 204 R HN 0.739 nan 8.270 nan 0.000 0.445 205 K N 0.374 120.789 120.400 0.026 0.000 2.098 205 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 205 K C 2.207 178.848 176.600 0.069 0.000 1.051 205 K CA 1.283 57.593 56.287 0.039 0.000 0.957 205 K CB -0.511 32.005 32.500 0.026 0.000 0.738 205 K HN 0.453 nan 8.250 nan 0.000 0.447 206 M N 1.215 120.852 119.600 0.061 0.000 2.110 206 M HA -0.215 4.265 4.480 -0.000 0.000 0.257 206 M C 2.622 178.985 176.300 0.105 0.000 1.071 206 M CA 2.665 58.026 55.300 0.100 0.000 1.096 206 M CB -1.021 31.611 32.600 0.054 0.000 1.300 206 M HN 0.353 nan 8.290 nan 0.000 0.411 207 L N -0.681 120.562 121.223 0.033 0.000 2.042 207 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 207 L C 2.707 179.577 176.870 -0.001 0.000 1.076 207 L CA 2.589 57.424 54.840 -0.009 0.000 0.749 207 L CB -2.586 39.463 42.059 -0.016 0.000 0.893 207 L HN 0.606 nan 8.230 nan 0.000 0.432 208 A N -0.562 122.279 122.820 0.034 0.000 1.902 208 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 208 A C 2.235 179.854 177.584 0.058 0.000 1.181 208 A CA 1.897 53.958 52.037 0.038 0.000 0.623 208 A CB -1.092 17.936 19.000 0.046 0.000 0.818 208 A HN 1.060 nan 8.150 nan 0.000 0.443 209 H N -1.784 117.293 119.070 0.013 0.000 2.423 209 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 209 H C 1.953 177.310 175.328 0.048 0.000 1.075 209 H CA 1.695 57.762 56.048 0.032 0.000 1.342 209 H CB -0.741 29.044 29.762 0.038 0.000 1.395 209 H HN 0.367 nan 8.280 nan 0.000 0.530 210 C N 1.146 120.247 119.300 -0.331 0.000 2.413 210 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 210 C C 2.510 177.391 174.990 -0.181 0.000 1.228 210 C CA 1.701 60.504 59.018 -0.359 0.000 1.731 210 C CB -0.850 26.732 27.740 -0.265 0.000 2.042 210 C HN 0.793 nan 8.230 nan 0.000 0.468 211 E N 0.402 120.540 120.200 -0.103 0.000 2.273 211 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 211 E C 2.050 178.630 176.600 -0.032 0.000 1.002 211 E CA 1.355 57.726 56.400 -0.048 0.000 0.828 211 E CB -0.189 29.495 29.700 -0.027 0.000 0.747 211 E HN 0.755 nan 8.360 nan 0.000 0.491 212 A N 0.498 123.288 122.820 -0.051 0.000 2.132 212 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 212 A C 2.183 179.756 177.584 -0.017 0.000 1.154 212 A CA 0.817 52.841 52.037 -0.021 0.000 0.753 212 A CB 0.128 19.130 19.000 0.004 0.000 0.826 212 A HN 0.218 nan 8.150 nan 0.000 0.469 213 V N -4.242 115.651 119.914 -0.035 0.000 3.645 213 V HA 0.175 4.295 4.120 -0.000 0.000 0.275 213 V C 0.608 176.740 176.094 0.064 0.000 1.356 213 V CA 0.418 62.721 62.300 0.005 0.000 1.051 213 V CB -0.690 31.132 31.823 -0.002 0.000 0.828 213 V HN 0.151 nan 8.190 nan 0.000 0.441 214 T N 3.877 118.506 114.554 0.126 0.000 2.817 214 T HA 0.228 4.577 4.350 -0.000 0.000 0.295 214 T C -1.474 173.258 174.700 0.053 0.000 0.958 214 T CA -0.140 62.049 62.100 0.148 0.000 1.157 214 T CB 1.217 70.158 68.868 0.121 0.000 0.898 214 T HN 0.268 nan 8.240 nan 0.000 0.536 215 P HA -0.150 nan 4.420 nan 0.000 0.216 215 P C 1.422 178.728 177.300 0.010 0.000 1.154 215 P CA 1.033 64.136 63.100 0.006 0.000 0.865 215 P CB -0.161 31.535 31.700 -0.006 0.000 0.789 216 I N -5.352 115.229 120.570 0.018 0.000 3.646 216 I HA 0.159 4.329 4.170 -0.000 0.000 0.301 216 I C 0.094 176.217 176.117 0.011 0.000 1.276 216 I CA 0.172 61.479 61.300 0.012 0.000 1.254 216 I CB -0.369 37.639 38.000 0.014 0.000 1.020 216 I HN -0.190 nan 8.210 nan 0.000 0.473 217 R N 1.740 122.247 120.500 0.012 0.000 3.875 217 R HA -0.183 4.157 4.340 -0.000 0.000 0.321 217 R C -0.407 175.894 176.300 0.002 0.000 1.196 217 R CA 1.292 57.396 56.100 0.006 0.000 0.868 217 R CB -2.157 28.145 30.300 0.004 0.000 1.333 217 R HN 0.823 nan 8.270 nan 0.000 0.522 218 R N -2.631 117.871 120.500 0.003 0.000 2.752 218 R HA 0.525 4.864 4.340 -0.000 0.000 0.271 218 R C -0.233 176.062 176.300 -0.008 0.000 1.026 218 R CA -0.580 55.518 56.100 -0.004 0.000 0.901 218 R CB 0.667 30.967 30.300 0.001 0.000 1.243 218 R HN -0.015 nan 8.270 nan 0.000 0.463 219 T N -1.489 113.054 114.554 -0.018 0.000 2.824 219 T HA 0.486 4.836 4.350 -0.000 0.000 0.277 219 T C 0.756 175.453 174.700 -0.005 0.000 0.975 219 T CA -0.516 61.569 62.100 -0.024 0.000 0.966 219 T CB 1.193 70.037 68.868 -0.041 0.000 1.054 219 T HN 0.639 nan 8.240 nan 0.000 0.533 220 V N -0.499 119.416 119.914 0.001 0.000 2.743 220 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 220 V C 0.391 176.493 176.094 0.014 0.000 1.057 220 V CA -0.612 61.698 62.300 0.015 0.000 1.006 220 V CB 0.664 32.504 31.823 0.029 0.000 1.024 220 V HN 1.274 nan 8.190 nan 0.000 0.473 221 T N 0.873 115.440 114.554 0.021 0.000 2.952 221 T HA 0.526 4.876 4.350 -0.000 0.000 0.286 221 T C 1.199 175.919 174.700 0.033 0.000 1.024 221 T CA -0.095 62.019 62.100 0.023 0.000 1.029 221 T CB 1.426 70.309 68.868 0.025 0.000 1.094 221 T HN 1.117 nan 8.240 nan 0.000 0.515 222 I N -1.799 118.793 120.570 0.036 0.000 2.700 222 I HA -0.019 4.151 4.170 -0.000 0.000 0.261 222 I C 1.694 177.848 176.117 0.061 0.000 1.219 222 I CA 1.112 62.442 61.300 0.050 0.000 1.463 222 I CB -0.551 37.484 38.000 0.058 0.000 1.092 222 I HN 0.497 nan 8.210 nan 0.000 0.452 223 E N 1.907 122.140 120.200 0.057 0.000 2.046 223 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 223 E C 1.811 178.447 176.600 0.059 0.000 0.982 223 E CA 1.477 57.912 56.400 0.059 0.000 0.800 223 E CB -0.208 29.524 29.700 0.053 0.000 0.756 223 E HN 0.506 nan 8.360 nan 0.000 0.449 224 D N -0.127 120.303 120.400 0.050 0.000 2.104 224 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 224 D C 1.999 178.335 176.300 0.059 0.000 0.994 224 D CA 1.010 55.039 54.000 0.048 0.000 0.830 224 D CB -0.295 40.528 40.800 0.039 0.000 0.959 224 D HN 0.034 nan 8.370 nan 0.000 0.452 225 V N 1.019 120.968 119.914 0.059 0.000 2.307 225 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 225 V C 2.590 178.731 176.094 0.079 0.000 1.045 225 V CA 1.983 64.322 62.300 0.066 0.000 1.024 225 V CB -1.087 30.770 31.823 0.057 0.000 0.651 225 V HN 0.234 nan 8.190 nan 0.000 0.449 226 G N 0.365 109.211 108.800 0.077 0.000 2.446 226 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 226 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 226 G C 1.455 176.422 174.900 0.111 0.000 1.168 226 G CA 1.063 46.213 45.100 0.084 0.000 0.771 226 G HN 0.508 nan 8.290 nan 0.000 0.551 227 N N 0.681 119.451 118.700 0.117 0.000 2.120 227 N HA -0.062 4.677 4.740 -0.000 0.000 0.188 227 N C 2.531 178.163 175.510 0.204 0.000 1.024 227 N CA 1.248 54.395 53.050 0.163 0.000 0.852 227 N CB -0.374 38.189 38.487 0.126 0.000 1.003 227 N HN 0.208 nan 8.380 nan 0.000 0.424 228 S N 0.659 116.453 115.700 0.156 0.000 2.383 228 S HA 0.007 4.476 4.470 -0.000 0.000 0.227 228 S C 2.049 176.788 174.600 0.232 0.000 1.026 228 S CA 0.931 59.246 58.200 0.192 0.000 0.981 228 S CB -0.174 63.102 63.200 0.127 0.000 0.818 228 S HN 0.482 nan 8.310 nan 0.000 0.472 229 A N 1.488 124.405 122.820 0.161 0.000 1.902 229 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 229 A C 2.319 179.993 177.584 0.150 0.000 1.181 229 A CA 1.743 53.857 52.037 0.128 0.000 0.623 229 A CB -0.997 18.062 19.000 0.098 0.000 0.818 229 A HN 0.515 nan 8.150 nan 0.000 0.443 230 A N -1.088 121.858 122.820 0.210 0.000 1.898 230 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 230 A C 2.032 179.864 177.584 0.413 0.000 1.181 230 A CA 1.511 53.707 52.037 0.266 0.000 0.620 230 A CB -0.724 18.432 19.000 0.260 0.000 0.819 230 A HN 0.755 nan 8.150 nan 0.000 0.442 231 F N 0.838 120.937 119.950 0.248 0.000 2.095 231 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 231 F C 1.731 177.548 175.800 0.028 0.000 1.104 231 F CA 1.892 59.923 58.000 0.051 0.000 1.232 231 F CB -0.420 38.541 39.000 -0.065 0.000 0.987 231 F HN 0.121 nan 8.300 nan 0.000 0.475 232 L N -0.624 120.485 121.223 -0.189 0.000 2.362 232 L HA -0.203 4.137 4.340 -0.000 0.000 0.219 232 L C 1.947 178.689 176.870 -0.213 0.000 1.134 232 L CA 0.597 55.242 54.840 -0.324 0.000 0.807 232 L CB -0.671 41.335 42.059 -0.088 0.000 0.927 232 L HN 0.297 nan 8.230 nan 0.000 0.447 233 C N -1.193 118.053 119.300 -0.089 0.000 2.791 233 C HA 0.150 4.610 4.460 -0.000 0.000 0.270 233 C C 1.700 176.666 174.990 -0.041 0.000 1.257 233 C CA -0.353 58.633 59.018 -0.053 0.000 1.699 233 C CB -1.046 26.698 27.740 0.007 0.000 1.904 233 C HN 0.539 nan 8.230 nan 0.000 0.603 234 S N 0.336 116.009 115.700 -0.045 0.000 2.758 234 S HA 0.339 4.808 4.470 -0.000 0.000 0.292 234 S C 0.248 174.797 174.600 -0.086 0.000 1.131 234 S CA -0.154 58.061 58.200 0.025 0.000 0.997 234 S CB 0.749 64.109 63.200 0.267 0.000 1.111 234 S HN 0.192 nan 8.310 nan 0.000 0.552 235 D N 0.300 120.680 120.400 -0.033 0.000 2.347 235 D HA 0.119 4.759 4.640 -0.000 0.000 0.215 235 D C 1.668 177.911 176.300 -0.096 0.000 0.976 235 D CA 0.427 54.387 54.000 -0.066 0.000 0.884 235 D CB -0.406 40.377 40.800 -0.028 0.000 0.915 235 D HN 0.469 nan 8.370 nan 0.000 0.526 236 L N 0.611 121.764 121.223 -0.116 0.000 2.191 236 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 236 L C 1.780 178.547 176.870 -0.171 0.000 1.103 236 L CA 1.130 55.914 54.840 -0.092 0.000 0.769 236 L CB -0.466 41.560 42.059 -0.055 0.000 0.908 236 L HN 0.026 nan 8.230 nan 0.000 0.438 237 S N -0.862 114.530 115.700 -0.514 0.000 2.622 237 S HA 0.311 4.781 4.470 -0.000 0.000 0.236 237 S C 1.691 176.131 174.600 -0.267 0.000 0.956 237 S CA 0.110 57.950 58.200 -0.599 0.000 0.971 237 S CB 0.420 62.992 63.200 -1.046 0.000 0.782 237 S HN 0.248 nan 8.310 nan 0.000 0.468 238 A N 1.753 124.473 122.820 -0.166 0.000 2.024 238 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 238 A C 2.097 179.633 177.584 -0.081 0.000 1.164 238 A CA 1.423 53.394 52.037 -0.109 0.000 0.643 238 A CB -1.258 17.696 19.000 -0.077 0.000 0.806 238 A HN 0.710 nan 8.150 nan 0.000 0.451 239 G N -1.200 107.563 108.800 -0.061 0.000 2.920 239 G HA2 0.351 4.311 3.960 -0.000 0.000 0.208 239 G HA3 0.351 4.311 3.960 -0.000 0.000 0.208 239 G C 0.380 175.259 174.900 -0.035 0.000 1.159 239 G CA -0.012 45.066 45.100 -0.037 0.000 0.784 239 G HN 0.427 nan 8.290 nan 0.000 0.535 240 I N 0.810 121.345 120.570 -0.059 0.000 2.389 240 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 240 I C -0.615 175.463 176.117 -0.064 0.000 0.999 240 I CA -0.418 60.854 61.300 -0.047 0.000 1.129 240 I CB 2.044 40.019 38.000 -0.042 0.000 1.288 240 I HN -0.065 nan 8.210 nan 0.000 0.444 241 S N 3.330 119.002 115.700 -0.045 0.000 2.533 241 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 241 S C 0.313 174.892 174.600 -0.035 0.000 1.143 241 S CA 0.284 58.456 58.200 -0.048 0.000 0.891 241 S CB 1.713 64.879 63.200 -0.056 0.000 1.105 241 S HN 1.076 nan 8.310 nan 0.000 0.468 242 G N 2.160 110.944 108.800 -0.027 0.000 2.153 242 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 242 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 242 G C -0.182 174.712 174.900 -0.011 0.000 0.994 242 G CA 0.865 45.954 45.100 -0.019 0.000 0.698 242 G HN 0.785 nan 8.290 nan 0.000 0.521 243 E N -0.517 119.678 120.200 -0.009 0.000 2.242 243 E HA 0.613 4.963 4.350 -0.000 0.000 0.275 243 E C -0.007 176.585 176.600 -0.013 0.000 1.002 243 E CA -0.660 55.737 56.400 -0.004 0.000 0.841 243 E CB 1.589 31.292 29.700 0.005 0.000 1.109 243 E HN 0.264 nan 8.360 nan 0.000 0.394 244 V N 4.809 124.708 119.914 -0.026 0.000 2.293 244 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 244 V C -0.610 175.409 176.094 -0.126 0.000 1.021 244 V CA -0.827 61.420 62.300 -0.090 0.000 0.815 244 V CB 1.175 32.929 31.823 -0.115 0.000 1.025 244 V HN 0.514 nan 8.190 nan 0.000 0.448 245 V N 4.726 124.581 119.914 -0.097 0.000 2.432 245 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 245 V C 0.010 176.034 176.094 -0.117 0.000 1.043 245 V CA -0.637 61.642 62.300 -0.034 0.000 0.925 245 V CB 0.801 32.649 31.823 0.041 0.000 0.985 245 V HN 0.836 nan 8.190 nan 0.000 0.466 246 H N 2.957 122.043 119.070 0.028 0.000 2.864 246 H HA 0.365 4.921 4.556 -0.000 0.000 0.281 246 H C -0.124 175.224 175.328 0.033 0.000 1.093 246 H CA -0.157 55.906 56.048 0.026 0.000 1.453 246 H CB 0.930 30.701 29.762 0.015 0.000 1.462 246 H HN 0.407 nan 8.280 nan 0.000 0.480 247 V N 4.536 124.515 119.914 0.108 0.000 2.204 247 V HA 0.102 4.221 4.120 -0.000 0.000 0.264 247 V C -0.057 176.092 176.094 0.092 0.000 1.106 247 V CA -0.375 61.977 62.300 0.087 0.000 0.947 247 V CB 0.166 32.028 31.823 0.065 0.000 1.164 247 V HN 0.908 nan 8.190 nan 0.000 0.461 248 D N 1.436 121.902 120.400 0.109 0.000 2.651 248 D HA 0.149 4.789 4.640 -0.000 0.000 0.280 248 D C 1.245 177.608 176.300 0.105 0.000 1.496 248 D CA 0.212 54.277 54.000 0.108 0.000 0.792 248 D CB 0.386 41.279 40.800 0.156 0.000 1.144 248 D HN 0.516 nan 8.370 nan 0.000 0.470 249 G N 0.458 109.303 108.800 0.075 0.000 2.244 249 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.274 249 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.274 249 G C 1.270 176.207 174.900 0.061 0.000 1.002 249 G CA 0.942 46.077 45.100 0.058 0.000 0.740 249 G HN 1.542 nan 8.290 nan 0.000 0.516 250 G N -1.870 106.972 108.800 0.069 0.000 2.176 250 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.232 250 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.232 250 G C 1.009 175.922 174.900 0.022 0.000 0.986 250 G CA 0.969 46.084 45.100 0.026 0.000 0.643 250 G HN 1.478 nan 8.290 nan 0.000 0.522 251 F N 2.994 122.913 119.950 -0.052 0.000 2.063 251 F HA -0.218 4.308 4.527 -0.000 0.000 0.298 251 F C 2.694 178.443 175.800 -0.085 0.000 1.105 251 F CA 3.231 61.191 58.000 -0.066 0.000 1.215 251 F CB -0.510 38.454 39.000 -0.059 0.000 0.972 251 F HN 0.570 nan 8.300 nan 0.000 0.483 252 S N 0.100 115.707 115.700 -0.155 0.000 2.515 252 S HA -0.101 4.368 4.470 -0.000 0.000 0.231 252 S C 1.518 175.932 174.600 -0.309 0.000 0.987 252 S CA 0.853 58.881 58.200 -0.286 0.000 0.936 252 S CB -1.186 61.899 63.200 -0.192 0.000 0.766 252 S HN 0.510 nan 8.310 nan 0.000 0.528 253 I N -0.580 119.838 120.570 -0.253 0.000 3.883 253 I HA 0.591 4.760 4.170 -0.000 0.000 0.326 253 I C 0.621 176.625 176.117 -0.189 0.000 1.283 253 I CA -0.895 60.284 61.300 -0.201 0.000 1.161 253 I CB -0.276 37.636 38.000 -0.147 0.000 1.012 253 I HN 0.279 nan 8.210 nan 0.000 0.421 254 A N 1.215 123.882 122.820 -0.255 0.000 2.306 254 A HA 0.940 5.260 4.320 -0.000 0.000 0.330 254 A C -0.155 177.269 177.584 -0.267 0.000 1.146 254 A CA 0.009 51.907 52.037 -0.231 0.000 0.827 254 A CB 0.760 19.625 19.000 -0.226 0.000 1.178 254 A HN 0.527 nan 8.150 nan 0.000 0.490 255 A N 1.992 124.707 122.820 -0.176 0.000 2.549 255 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 255 A C 0.186 177.718 177.584 -0.086 0.000 1.061 255 A CA -0.148 51.804 52.037 -0.142 0.000 0.690 255 A CB 0.325 19.258 19.000 -0.113 0.000 1.287 255 A HN 2.279 nan 8.150 nan 0.000 0.402 256 M N 1.233 120.798 119.600 -0.058 0.000 2.140 256 M HA -0.233 4.247 4.480 -0.000 0.000 0.191 256 M C -0.236 176.055 176.300 -0.015 0.000 0.454 256 M CA 1.501 56.788 55.300 -0.021 0.000 0.403 256 M CB -2.117 30.472 32.600 -0.019 0.000 1.031 256 M HN 0.716 nan 8.290 nan 0.000 0.937 257 N N -0.013 118.678 118.700 -0.014 0.000 2.280 257 N HA 0.101 4.841 4.740 -0.000 0.000 0.192 257 N C 0.742 176.266 175.510 0.024 0.000 1.109 257 N CA 0.689 53.734 53.050 -0.008 0.000 0.855 257 N CB 0.077 38.544 38.487 -0.032 0.000 0.974 257 N HN 0.623 nan 8.380 nan 0.000 0.482 258 E N 0.834 121.065 120.200 0.052 0.000 2.077 258 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 258 E C 0.563 177.186 176.600 0.037 0.000 0.989 258 E CA 0.717 57.159 56.400 0.069 0.000 0.800 258 E CB -0.085 29.666 29.700 0.086 0.000 0.746 258 E HN 0.382 nan 8.360 nan 0.000 0.452 259 L N 0.000 121.237 121.223 0.023 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.847 54.840 0.013 0.000 0.813 259 L CB 0.000 42.063 42.059 0.007 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502