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 3hl3_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMKGIILAGG TGSRLYPITK VTNKHLLPVG RYPMIYHAVY KLKQCDITDI DATA SEQUENCE MIITGKEHMG DVVSFLGSGQ EFGVSFTYRV QDKAGGIAQA LGLCEDFVGN DATA SEQUENCE DRMVVILGDN IFSDDIRPYV EEFTNQKEGA KVLLQSVDDP ERFGVANIQN DATA SEQUENCE RKIIEIEEKP KEPKSSYAVT GIYLYDSKVF SYIKELKPSA RGELEITDIN DATA SEQUENCE NWYLKRGVLT YNEMSGWWTD AGTHVSLQRA NALARDINFG KQFNGE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.012 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 1 M N 1.180 120.793 119.600 0.022 0.000 2.190 1 M HA 0.556 5.036 4.480 0.000 0.000 0.312 1 M C -0.906 175.427 176.300 0.055 0.000 0.990 1 M CA -0.301 55.034 55.300 0.058 0.000 0.927 1 M CB 1.413 34.054 32.600 0.068 0.000 1.571 1 M HN 0.530 nan 8.290 nan 0.000 0.427 2 K N 2.643 123.093 120.400 0.083 0.000 2.098 2 K HA 0.782 5.103 4.320 0.000 0.000 0.258 2 K C -0.120 176.596 176.600 0.194 0.000 0.973 2 K CA -0.567 55.793 56.287 0.121 0.000 0.898 2 K CB 1.561 34.117 32.500 0.093 0.000 1.057 2 K HN 0.905 nan 8.250 nan 0.000 0.447 3 G N 1.361 110.306 108.800 0.242 0.000 2.415 3 G HA2 0.683 4.643 3.960 0.000 0.000 0.327 3 G HA3 0.683 4.643 3.960 0.000 0.000 0.327 3 G C -0.660 174.378 174.900 0.230 0.000 1.182 3 G CA -0.592 44.625 45.100 0.195 0.000 0.924 3 G HN 0.432 nan 8.290 nan 0.000 0.470 4 I N 1.975 122.653 120.570 0.179 0.000 2.534 4 I HA 0.351 4.522 4.170 0.000 0.000 0.288 4 I C -0.718 175.463 176.117 0.106 0.000 1.077 4 I CA -0.577 60.809 61.300 0.142 0.000 1.051 4 I CB 2.369 40.492 38.000 0.204 0.000 1.234 4 I HN 0.216 nan 8.210 nan 0.000 0.425 5 I N 6.828 127.432 120.570 0.057 0.000 2.355 5 I HA 0.348 4.518 4.170 0.000 0.000 0.288 5 I C -0.453 175.667 176.117 0.005 0.000 0.999 5 I CA -0.591 60.732 61.300 0.037 0.000 1.163 5 I CB 1.523 39.529 38.000 0.010 0.000 1.316 5 I HN 0.309 nan 8.210 nan 0.000 0.454 6 L N 6.512 127.750 121.223 0.025 0.000 2.268 6 L HA 0.421 4.761 4.340 0.000 0.000 0.289 6 L C 0.817 177.613 176.870 -0.123 0.000 1.064 6 L CA -0.107 54.738 54.840 0.010 0.000 0.824 6 L CB 1.002 43.114 42.059 0.088 0.000 1.202 6 L HN 0.735 nan 8.230 nan 0.000 0.433 7 A N 2.935 125.630 122.820 -0.208 0.000 2.701 7 A HA 0.523 4.843 4.320 0.000 0.000 0.297 7 A C 0.813 178.314 177.584 -0.138 0.000 1.197 7 A CA -0.069 51.627 52.037 -0.569 0.000 0.963 7 A CB 0.091 18.798 19.000 -0.488 0.000 1.175 7 A HN 0.717 nan 8.150 nan 0.000 0.531 8 G N -0.772 108.050 108.800 0.038 0.000 2.531 8 G HA2 0.630 4.590 3.960 0.000 0.000 0.253 8 G HA3 0.630 4.590 3.960 0.000 0.000 0.253 8 G C 0.564 175.596 174.900 0.219 0.000 1.439 8 G CA -0.052 45.133 45.100 0.143 0.000 1.056 8 G HN 1.687 nan 8.290 nan 0.000 0.555 9 G N -3.087 105.811 108.800 0.164 0.000 2.629 9 G HA2 0.246 4.207 3.960 0.000 0.000 0.686 9 G HA3 0.246 4.207 3.960 0.000 0.000 0.686 9 G C 0.699 175.669 174.900 0.117 0.000 1.232 9 G CA 0.628 45.807 45.100 0.131 0.000 0.803 9 G HN 1.617 nan 8.290 nan 0.000 0.638 10 T N -1.796 112.794 114.554 0.060 0.000 2.978 10 T HA 0.376 4.727 4.350 0.000 0.000 0.262 10 T C 2.622 177.289 174.700 -0.055 0.000 1.063 10 T CA 1.895 64.026 62.100 0.052 0.000 1.140 10 T CB -0.161 68.725 68.868 0.029 0.000 0.886 10 T HN 2.825 nan 8.240 nan 0.000 0.470 11 G N 1.231 109.943 108.800 -0.148 0.000 2.155 11 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 11 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 11 G C 1.170 175.743 174.900 -0.545 0.000 0.983 11 G CA 1.205 46.142 45.100 -0.272 0.000 0.676 11 G HN 1.158 nan 8.290 nan 0.000 0.528 12 S N -0.087 115.201 115.700 -0.688 0.000 2.383 12 S HA -0.141 4.329 4.470 0.000 0.000 0.229 12 S C 2.211 176.430 174.600 -0.635 0.000 1.030 12 S CA 1.367 58.861 58.200 -1.177 0.000 1.002 12 S CB -0.267 62.640 63.200 -0.489 0.000 0.829 12 S HN 0.498 nan 8.310 nan 0.000 0.467 13 R N 1.098 121.378 120.500 -0.365 0.000 2.154 13 R HA 0.034 4.374 4.340 0.000 0.000 0.248 13 R C 1.832 177.929 176.300 -0.338 0.000 1.155 13 R CA 1.151 57.096 56.100 -0.259 0.000 0.979 13 R CB -0.869 29.296 30.300 -0.225 0.000 0.869 13 R HN 0.516 nan 8.270 nan 0.000 0.452 14 L N -0.125 120.850 121.223 -0.413 0.000 2.607 14 L HA 0.122 4.462 4.340 0.000 0.000 0.228 14 L C -0.089 176.741 176.870 -0.066 0.000 1.123 14 L CA -0.441 54.133 54.840 -0.444 0.000 0.890 14 L CB -0.061 41.779 42.059 -0.365 0.000 1.103 14 L HN -0.060 nan 8.230 nan 0.000 0.468 15 Y N 1.507 121.810 120.300 0.006 0.000 2.683 15 Y HA -0.007 4.543 4.550 0.000 0.000 0.340 15 Y C -0.951 175.026 175.900 0.129 0.000 1.245 15 Y CA -2.037 56.099 58.100 0.060 0.000 1.485 15 Y CB -0.301 38.184 38.460 0.043 0.000 1.328 15 Y HN -0.001 nan 8.280 nan 0.000 0.603 16 P HA 0.087 nan 4.420 nan 0.000 0.255 16 P C 1.143 178.555 177.300 0.188 0.000 1.248 16 P CA 0.689 63.913 63.100 0.207 0.000 0.807 16 P CB 0.224 31.978 31.700 0.089 0.000 1.150 17 I N 0.993 121.676 120.570 0.189 0.000 2.335 17 I HA -0.168 4.002 4.170 0.000 0.000 0.251 17 I C 1.528 177.710 176.117 0.108 0.000 1.129 17 I CA 1.993 63.370 61.300 0.128 0.000 1.402 17 I CB -0.772 37.303 38.000 0.126 0.000 1.069 17 I HN 0.089 nan 8.210 nan 0.000 0.424 18 T N -2.668 111.976 114.554 0.151 0.000 3.223 18 T HA 0.117 4.468 4.350 0.000 0.000 0.259 18 T C 1.332 176.208 174.700 0.293 0.000 1.015 18 T CA -0.407 61.770 62.100 0.128 0.000 0.908 18 T CB 0.120 68.984 68.868 -0.006 0.000 1.054 18 T HN 0.264 nan 8.240 nan 0.000 0.567 19 K N 0.897 121.452 120.400 0.258 0.000 2.057 19 K HA -0.026 4.294 4.320 0.000 0.000 0.206 19 K C 1.384 178.077 176.600 0.155 0.000 1.050 19 K CA 1.309 57.691 56.287 0.158 0.000 0.935 19 K CB 0.050 32.577 32.500 0.045 0.000 0.715 19 K HN 0.321 nan 8.250 nan 0.000 0.439 20 V N -0.244 119.756 119.914 0.144 0.000 2.996 20 V HA 0.033 4.153 4.120 0.000 0.000 0.235 20 V C 0.496 176.691 176.094 0.169 0.000 1.205 20 V CA 0.452 62.842 62.300 0.151 0.000 1.225 20 V CB 0.993 32.874 31.823 0.097 0.000 0.995 20 V HN 0.184 nan 8.190 nan 0.000 0.484 21 T N 2.320 116.925 114.554 0.085 0.000 2.897 21 T HA 0.161 4.512 4.350 0.000 0.000 0.294 21 T C 0.039 174.624 174.700 -0.192 0.000 1.004 21 T CA -0.053 62.049 62.100 0.003 0.000 1.106 21 T CB 0.571 69.448 68.868 0.015 0.000 0.949 21 T HN 0.304 nan 8.240 nan 0.000 0.520 22 N N 2.005 120.473 118.700 -0.387 0.000 2.520 22 N HA 0.014 4.755 4.740 0.000 0.000 0.273 22 N C 1.270 176.615 175.510 -0.275 0.000 1.155 22 N CA -0.172 52.523 53.050 -0.592 0.000 0.967 22 N CB 0.900 39.088 38.487 -0.499 0.000 1.092 22 N HN 0.699 nan 8.380 nan 0.000 0.457 23 K N 3.072 123.285 120.400 -0.310 0.000 2.089 23 K HA -0.232 4.088 4.320 0.000 0.000 0.210 23 K C 0.774 177.161 176.600 -0.354 0.000 1.048 23 K CA 1.809 57.878 56.287 -0.364 0.000 0.926 23 K CB -0.178 32.005 32.500 -0.528 0.000 0.714 23 K HN 0.674 nan 8.250 nan 0.000 0.448 24 H N -0.363 118.656 119.070 -0.085 0.000 2.563 24 H HA 0.068 4.625 4.556 0.000 0.000 0.272 24 H C 0.970 176.240 175.328 -0.097 0.000 1.005 24 H CA 0.593 56.607 56.048 -0.057 0.000 1.171 24 H CB 0.159 29.908 29.762 -0.022 0.000 1.351 24 H HN 0.166 nan 8.280 nan 0.000 0.602 25 L N 0.195 121.377 121.223 -0.067 0.000 2.693 25 L HA 0.205 4.545 4.340 0.000 0.000 0.235 25 L C -0.050 176.727 176.870 -0.155 0.000 1.127 25 L CA -0.101 54.626 54.840 -0.187 0.000 0.914 25 L CB 0.390 42.382 42.059 -0.112 0.000 1.193 25 L HN 0.173 nan 8.230 nan 0.000 0.502 26 L N 1.292 122.453 121.223 -0.103 0.000 2.439 26 L HA 0.206 4.546 4.340 0.000 0.000 0.269 26 L C -2.020 174.812 176.870 -0.063 0.000 1.179 26 L CA -1.796 53.000 54.840 -0.072 0.000 0.828 26 L CB 0.108 42.121 42.059 -0.076 0.000 1.106 26 L HN -0.214 nan 8.230 nan 0.000 0.467 27 P HA 0.077 nan 4.420 nan 0.000 0.271 27 P C -0.963 176.329 177.300 -0.013 0.000 1.216 27 P CA -0.037 63.045 63.100 -0.030 0.000 0.776 27 P CB 0.783 32.464 31.700 -0.033 0.000 0.881 28 V N 3.229 123.168 119.914 0.043 0.000 2.516 28 V HA 0.566 4.686 4.120 0.000 0.000 0.271 28 V C 0.650 176.833 176.094 0.147 0.000 0.992 28 V CA 0.359 62.682 62.300 0.038 0.000 0.857 28 V CB 0.469 32.265 31.823 -0.045 0.000 1.047 28 V HN 1.012 nan 8.190 nan 0.000 0.455 29 G N 5.286 114.101 108.800 0.025 0.000 2.512 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.240 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.240 29 G C 0.468 175.297 174.900 -0.119 0.000 1.246 29 G CA 0.426 45.517 45.100 -0.016 0.000 0.919 29 G HN 1.106 nan 8.290 nan 0.000 0.577 30 R N -0.218 120.086 120.500 -0.325 0.000 2.335 30 R HA 0.455 4.796 4.340 0.000 0.000 0.223 30 R C -0.138 175.720 176.300 -0.736 0.000 0.940 30 R CA 0.355 56.133 56.100 -0.537 0.000 1.086 30 R CB -0.115 29.790 30.300 -0.658 0.000 1.073 30 R HN 0.514 nan 8.270 nan 0.000 0.504 31 Y N -0.326 119.931 120.300 -0.071 0.000 2.576 31 Y HA 0.498 5.049 4.550 0.000 0.000 0.346 31 Y C -2.476 173.328 175.900 -0.160 0.000 1.018 31 Y CA -3.675 54.328 58.100 -0.162 0.000 1.050 31 Y CB 1.480 39.880 38.460 -0.100 0.000 1.280 31 Y HN -0.103 nan 8.280 nan 0.000 0.474 32 P HA 0.061 nan 4.420 nan 0.000 0.268 32 P C 0.898 178.226 177.300 0.046 0.000 1.205 32 P CA -0.084 62.860 63.100 -0.260 0.000 0.771 32 P CB 0.699 31.955 31.700 -0.739 0.000 0.858 33 M N 3.571 123.218 119.600 0.078 0.000 2.113 33 M HA -0.254 4.226 4.480 0.000 0.000 0.255 33 M C 1.746 178.223 176.300 0.294 0.000 1.073 33 M CA 2.141 57.556 55.300 0.192 0.000 1.091 33 M CB -0.586 32.060 32.600 0.076 0.000 1.309 33 M HN 0.323 nan 8.290 nan 0.000 0.407 34 I N -0.402 120.290 120.570 0.203 0.000 2.335 34 I HA -0.341 3.829 4.170 0.000 0.000 0.251 34 I C 1.734 177.985 176.117 0.224 0.000 1.129 34 I CA 1.337 62.748 61.300 0.185 0.000 1.402 34 I CB -0.218 37.840 38.000 0.097 0.000 1.069 34 I HN 0.338 nan 8.210 nan 0.000 0.424 35 Y N 0.894 121.207 120.300 0.023 0.000 2.151 35 Y HA -0.342 4.209 4.550 0.000 0.000 0.284 35 Y C 2.685 178.481 175.900 -0.174 0.000 1.166 35 Y CA 1.705 59.769 58.100 -0.060 0.000 1.163 35 Y CB -1.102 37.368 38.460 0.016 0.000 0.974 35 Y HN 0.355 nan 8.280 nan 0.000 0.511 36 H N -1.332 117.830 119.070 0.153 0.000 2.319 36 H HA -0.178 4.378 4.556 0.000 0.000 0.297 36 H C 2.317 177.591 175.328 -0.089 0.000 1.097 36 H CA 1.406 57.474 56.048 0.035 0.000 1.285 36 H CB -0.502 29.337 29.762 0.129 0.000 1.368 36 H HN 0.375 nan 8.280 nan 0.000 0.495 37 A N 0.811 123.700 122.820 0.116 0.000 1.902 37 A HA -0.105 4.215 4.320 0.000 0.000 0.217 37 A C 2.833 180.427 177.584 0.016 0.000 1.181 37 A CA 1.548 53.629 52.037 0.073 0.000 0.623 37 A CB -0.791 18.271 19.000 0.104 0.000 0.818 37 A HN 0.208 nan 8.150 nan 0.000 0.443 38 V N -1.629 118.279 119.914 -0.011 0.000 2.427 38 V HA -0.256 3.865 4.120 0.000 0.000 0.248 38 V C 2.322 178.367 176.094 -0.082 0.000 1.051 38 V CA 1.992 64.285 62.300 -0.011 0.000 1.048 38 V CB -1.004 30.790 31.823 -0.048 0.000 0.666 38 V HN 0.698 nan 8.190 nan 0.000 0.456 39 Y N 1.169 121.208 120.300 -0.435 0.000 2.200 39 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 39 Y C 2.522 178.193 175.900 -0.380 0.000 1.137 39 Y CA 1.475 59.153 58.100 -0.702 0.000 1.163 39 Y CB -0.056 37.411 38.460 -1.654 0.000 0.988 39 Y HN 0.051 nan 8.280 nan 0.000 0.518 40 K N 0.311 120.586 120.400 -0.209 0.000 2.063 40 K HA -0.155 4.165 4.320 0.000 0.000 0.208 40 K C 2.117 178.645 176.600 -0.121 0.000 1.048 40 K CA 1.543 57.749 56.287 -0.136 0.000 0.928 40 K CB -0.794 31.700 32.500 -0.010 0.000 0.713 40 K HN 0.414 nan 8.250 nan 0.000 0.442 41 L N 0.828 121.999 121.223 -0.086 0.000 2.044 41 L HA -0.119 4.221 4.340 0.000 0.000 0.205 41 L C 2.719 179.522 176.870 -0.112 0.000 1.075 41 L CA 1.159 55.966 54.840 -0.054 0.000 0.747 41 L CB -0.424 41.633 42.059 -0.004 0.000 0.903 41 L HN 0.167 nan 8.230 nan 0.000 0.435 42 K N 0.187 120.486 120.400 -0.170 0.000 2.009 42 K HA -0.262 4.059 4.320 0.000 0.000 0.210 42 K C 2.165 178.619 176.600 -0.242 0.000 1.049 42 K CA 1.688 57.865 56.287 -0.184 0.000 0.929 42 K CB -0.126 32.279 32.500 -0.158 0.000 0.714 42 K HN 0.277 nan 8.250 nan 0.000 0.440 43 Q N -0.479 119.074 119.800 -0.411 0.000 2.268 43 Q HA -0.222 4.118 4.340 0.000 0.000 0.210 43 Q C 1.907 177.800 176.000 -0.180 0.000 0.988 43 Q CA 1.390 56.986 55.803 -0.345 0.000 0.883 43 Q CB -0.153 28.349 28.738 -0.393 0.000 0.911 43 Q HN 0.427 nan 8.270 nan 0.000 0.430 44 C N 0.911 120.128 119.300 -0.139 0.000 2.693 44 C HA 0.050 4.510 4.460 0.000 0.000 0.286 44 C C -0.364 174.590 174.990 -0.059 0.000 1.277 44 C CA -0.186 58.784 59.018 -0.080 0.000 1.705 44 C CB -1.003 26.708 27.740 -0.049 0.000 1.879 44 C HN 0.492 nan 8.230 nan 0.000 0.607 45 D N 0.645 121.002 120.400 -0.071 0.000 2.981 45 D HA -0.172 4.468 4.640 0.000 0.000 0.223 45 D C -0.130 176.148 176.300 -0.037 0.000 1.151 45 D CA 0.954 54.923 54.000 -0.052 0.000 0.827 45 D CB -1.473 39.302 40.800 -0.041 0.000 1.101 45 D HN 0.558 nan 8.370 nan 0.000 0.426 46 I N 1.420 121.968 120.570 -0.037 0.000 2.310 46 I HA 0.097 4.267 4.170 0.000 0.000 0.287 46 I C 1.661 177.760 176.117 -0.031 0.000 1.073 46 I CA -0.027 61.265 61.300 -0.014 0.000 1.216 46 I CB 0.891 38.897 38.000 0.011 0.000 1.415 46 I HN -0.066 nan 8.210 nan 0.000 0.480 47 T N -0.981 113.551 114.554 -0.038 0.000 3.022 47 T HA 0.140 4.490 4.350 0.000 0.000 0.250 47 T C 0.458 175.114 174.700 -0.073 0.000 1.060 47 T CA -0.128 61.926 62.100 -0.076 0.000 1.013 47 T CB 0.017 68.841 68.868 -0.073 0.000 0.982 47 T HN 0.243 nan 8.240 nan 0.000 0.508 48 D N 1.967 122.373 120.400 0.011 0.000 2.428 48 D HA 0.482 5.122 4.640 0.000 0.000 0.221 48 D C -0.498 175.970 176.300 0.279 0.000 1.123 48 D CA -0.194 53.878 54.000 0.120 0.000 0.869 48 D CB 0.820 41.676 40.800 0.093 0.000 1.032 48 D HN 0.462 nan 8.370 nan 0.000 0.506 49 I N 1.516 122.184 120.570 0.164 0.000 2.509 49 I HA 0.384 4.554 4.170 0.000 0.000 0.293 49 I C -0.073 175.996 176.117 -0.080 0.000 1.020 49 I CA -0.904 60.473 61.300 0.128 0.000 1.088 49 I CB 2.308 40.366 38.000 0.097 0.000 1.267 49 I HN 0.051 nan 8.210 nan 0.000 0.430 50 M N 6.633 126.059 119.600 -0.290 0.000 2.294 50 M HA 0.559 5.039 4.480 0.000 0.000 0.335 50 M C -1.528 174.624 176.300 -0.247 0.000 1.079 50 M CA -0.489 54.480 55.300 -0.551 0.000 0.982 50 M CB 1.274 33.287 32.600 -0.978 0.000 1.651 50 M HN 0.365 nan 8.290 nan 0.000 0.437 51 I N 6.260 126.662 120.570 -0.279 0.000 2.378 51 I HA 0.404 4.575 4.170 0.000 0.000 0.291 51 I C -0.598 175.498 176.117 -0.035 0.000 0.992 51 I CA -0.593 60.618 61.300 -0.149 0.000 1.154 51 I CB 1.345 39.230 38.000 -0.192 0.000 1.315 51 I HN 0.629 nan 8.210 nan 0.000 0.448 52 I N 4.833 125.399 120.570 -0.006 0.000 2.378 52 I HA 0.534 4.705 4.170 0.000 0.000 0.291 52 I C 0.366 176.508 176.117 0.042 0.000 0.992 52 I CA -0.136 61.183 61.300 0.032 0.000 1.154 52 I CB 1.596 39.617 38.000 0.035 0.000 1.315 52 I HN 0.582 nan 8.210 nan 0.000 0.448 53 T N 3.201 117.799 114.554 0.074 0.000 2.739 53 T HA 0.641 4.991 4.350 0.000 0.000 0.303 53 T C -0.159 174.600 174.700 0.099 0.000 1.389 53 T CA -0.371 61.783 62.100 0.091 0.000 1.001 53 T CB 1.739 70.672 68.868 0.110 0.000 1.436 53 T HN 0.802 nan 8.240 nan 0.000 0.500 54 G N 1.023 109.901 108.800 0.131 0.000 2.636 54 G HA2 0.299 4.260 3.960 0.000 0.000 0.246 54 G HA3 0.299 4.260 3.960 0.000 0.000 0.246 54 G C 0.746 175.671 174.900 0.040 0.000 1.216 54 G CA -0.030 45.123 45.100 0.087 0.000 0.854 54 G HN 0.910 nan 8.290 nan 0.000 0.572 55 K N -0.082 120.317 120.400 -0.001 0.000 2.057 55 K HA -0.126 4.194 4.320 0.000 0.000 0.207 55 K C 2.172 178.738 176.600 -0.056 0.000 1.049 55 K CA 1.849 58.124 56.287 -0.019 0.000 0.931 55 K CB -0.051 32.438 32.500 -0.020 0.000 0.714 55 K HN 0.501 nan 8.250 nan 0.000 0.440 56 E N -0.501 119.612 120.200 -0.144 0.000 2.204 56 E HA -0.132 4.218 4.350 0.000 0.000 0.194 56 E C 1.175 177.652 176.600 -0.205 0.000 0.989 56 E CA 1.380 57.641 56.400 -0.232 0.000 0.824 56 E CB -0.047 29.408 29.700 -0.410 0.000 0.756 56 E HN 0.568 nan 8.360 nan 0.000 0.477 57 H N -1.480 117.618 119.070 0.047 0.000 2.586 57 H HA 0.214 4.770 4.556 0.000 0.000 0.273 57 H C 1.373 176.725 175.328 0.040 0.000 0.997 57 H CA -0.058 56.025 56.048 0.057 0.000 1.177 57 H CB 0.321 30.132 29.762 0.082 0.000 1.471 57 H HN 0.020 nan 8.280 nan 0.000 0.538 58 M N 0.763 120.419 119.600 0.094 0.000 2.202 58 M HA -0.041 4.439 4.480 0.000 0.000 0.262 58 M C 2.293 178.576 176.300 -0.028 0.000 1.063 58 M CA 1.553 56.861 55.300 0.013 0.000 1.097 58 M CB -0.417 32.164 32.600 -0.032 0.000 1.382 58 M HN 0.303 nan 8.290 nan 0.000 0.413 59 G N -0.529 108.274 108.800 0.006 0.000 2.418 59 G HA2 -0.220 3.741 3.960 0.000 0.000 0.217 59 G HA3 -0.220 3.741 3.960 0.000 0.000 0.217 59 G C 1.244 176.165 174.900 0.036 0.000 1.158 59 G CA 1.166 46.265 45.100 -0.002 0.000 0.771 59 G HN 0.454 nan 8.290 nan 0.000 0.545 60 D N 0.066 120.527 120.400 0.102 0.000 2.149 60 D HA -0.046 4.594 4.640 0.000 0.000 0.201 60 D C 2.805 179.250 176.300 0.241 0.000 0.972 60 D CA 0.486 54.588 54.000 0.169 0.000 0.835 60 D CB -0.280 40.642 40.800 0.205 0.000 0.966 60 D HN 0.196 nan 8.370 nan 0.000 0.476 61 V N 0.817 120.833 119.914 0.170 0.000 2.261 61 V HA -0.205 3.915 4.120 0.000 0.000 0.246 61 V C 2.686 178.851 176.094 0.118 0.000 1.047 61 V CA 1.090 63.487 62.300 0.162 0.000 1.015 61 V CB -0.506 31.375 31.823 0.097 0.000 0.642 61 V HN 0.047 nan 8.190 nan 0.000 0.446 62 V N -0.138 119.738 119.914 -0.063 0.000 2.343 62 V HA -0.251 3.870 4.120 0.000 0.000 0.247 62 V C 2.583 178.689 176.094 0.020 0.000 1.051 62 V CA 2.266 64.464 62.300 -0.169 0.000 1.036 62 V CB -0.770 30.824 31.823 -0.381 0.000 0.654 62 V HN 0.554 nan 8.190 nan 0.000 0.451 63 S N -0.325 115.396 115.700 0.035 0.000 2.374 63 S HA -0.213 4.258 4.470 0.000 0.000 0.227 63 S C 1.759 176.391 174.600 0.054 0.000 1.037 63 S CA 1.969 60.179 58.200 0.016 0.000 1.024 63 S CB -0.437 62.741 63.200 -0.035 0.000 0.861 63 S HN 0.531 nan 8.310 nan 0.000 0.456 64 F N 1.102 121.134 119.950 0.138 0.000 2.098 64 F HA 0.107 4.635 4.527 0.000 0.000 0.294 64 F C 2.045 178.037 175.800 0.321 0.000 1.107 64 F CA 0.972 59.126 58.000 0.257 0.000 1.234 64 F CB -0.304 38.878 39.000 0.303 0.000 1.002 64 F HN 0.097 nan 8.300 nan 0.000 0.472 65 L N -1.195 120.277 121.223 0.416 0.000 2.209 65 L HA 0.168 4.508 4.340 0.000 0.000 0.207 65 L C 1.768 178.913 176.870 0.458 0.000 1.094 65 L CA 0.541 55.579 54.840 0.330 0.000 0.790 65 L CB -1.294 40.630 42.059 -0.226 0.000 0.932 65 L HN 0.370 nan 8.230 nan 0.000 0.447 66 G N 0.886 109.878 108.800 0.320 0.000 2.574 66 G HA2 -0.412 3.549 3.960 0.000 0.000 0.282 66 G HA3 -0.412 3.549 3.960 0.000 0.000 0.282 66 G C 0.831 176.002 174.900 0.452 0.000 1.257 66 G CA 0.607 45.881 45.100 0.289 0.000 0.956 66 G HN 0.409 nan 8.290 nan 0.000 0.560 67 S N -0.373 115.533 115.700 0.342 0.000 2.527 67 S HA 0.394 4.864 4.470 0.000 0.000 0.222 67 S C 2.293 177.085 174.600 0.320 0.000 0.985 67 S CA 1.386 59.784 58.200 0.331 0.000 0.921 67 S CB 0.417 63.717 63.200 0.167 0.000 0.772 67 S HN 2.864 nan 8.310 nan 0.000 0.529 68 G N 0.745 109.769 108.800 0.373 0.000 2.213 68 G HA2 -0.286 3.675 3.960 0.000 0.000 0.226 68 G HA3 -0.286 3.675 3.960 0.000 0.000 0.226 68 G C 0.949 175.839 174.900 -0.018 0.000 0.992 68 G CA 0.294 45.484 45.100 0.150 0.000 0.632 68 G HN 0.334 nan 8.290 nan 0.000 0.511 69 Q N 0.813 120.591 119.800 -0.037 0.000 2.082 69 Q HA -0.204 4.137 4.340 0.000 0.000 0.211 69 Q C 2.492 178.377 176.000 -0.191 0.000 1.002 69 Q CA 2.396 58.143 55.803 -0.093 0.000 0.868 69 Q CB -0.430 28.269 28.738 -0.066 0.000 0.931 69 Q HN 0.967 nan 8.270 nan 0.000 0.414 70 E N -0.689 119.300 120.200 -0.351 0.000 2.401 70 E HA -0.136 4.214 4.350 0.000 0.000 0.199 70 E C 0.772 176.912 176.600 -0.766 0.000 1.023 70 E CA 0.775 56.830 56.400 -0.576 0.000 0.859 70 E CB -0.193 29.061 29.700 -0.742 0.000 0.780 70 E HN 0.325 nan 8.360 nan 0.000 0.523 71 F N 0.027 119.821 119.950 -0.260 0.000 2.661 71 F HA 0.429 4.956 4.527 0.001 0.000 0.306 71 F C 1.406 177.075 175.800 -0.218 0.000 1.094 71 F CA -0.103 57.640 58.000 -0.429 0.000 1.254 71 F CB 1.138 39.768 39.000 -0.617 0.000 1.040 71 F HN 0.104 nan 8.300 nan 0.000 0.562 72 G N 1.424 110.193 108.800 -0.051 0.000 2.176 72 G HA2 -0.160 3.801 3.960 0.000 0.000 0.252 72 G HA3 -0.160 3.801 3.960 0.000 0.000 0.252 72 G C 0.016 174.873 174.900 -0.070 0.000 1.024 72 G CA 0.379 45.455 45.100 -0.040 0.000 0.755 72 G HN 0.590 nan 8.290 nan 0.000 0.507 73 V N -4.492 115.343 119.914 -0.133 0.000 3.105 73 V HA 0.983 5.103 4.120 0.000 0.000 0.311 73 V C 0.040 175.929 176.094 -0.341 0.000 1.282 73 V CA -0.279 61.865 62.300 -0.260 0.000 1.065 73 V CB 1.901 33.479 31.823 -0.409 0.000 1.136 73 V HN 1.233 nan 8.190 nan 0.000 0.469 74 S N -0.040 115.388 115.700 -0.453 0.000 2.720 74 S HA 0.779 5.249 4.470 0.000 0.000 0.278 74 S C -1.618 172.757 174.600 -0.375 0.000 1.172 74 S CA -0.345 57.666 58.200 -0.316 0.000 1.019 74 S CB 0.505 63.635 63.200 -0.116 0.000 1.049 74 S HN 0.582 nan 8.310 nan 0.000 0.483 75 F N 2.232 122.146 119.950 -0.060 0.000 2.458 75 F HA 0.653 5.180 4.527 0.000 0.000 0.330 75 F C 0.910 176.521 175.800 -0.316 0.000 1.082 75 F CA -0.447 57.397 58.000 -0.260 0.000 0.995 75 F CB 2.216 40.966 39.000 -0.417 0.000 1.170 75 F HN 0.339 nan 8.300 nan 0.000 0.478 76 T N 1.578 115.967 114.554 -0.275 0.000 2.893 76 T HA 0.578 4.928 4.350 0.000 0.000 0.293 76 T C -1.526 172.903 174.700 -0.452 0.000 1.027 76 T CA -0.733 61.218 62.100 -0.248 0.000 0.988 76 T CB 1.096 69.854 68.868 -0.183 0.000 1.043 76 T HN 0.265 nan 8.240 nan 0.000 0.461 77 Y N 1.123 121.403 120.300 -0.033 0.000 2.446 77 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 77 Y C 0.464 176.341 175.900 -0.038 0.000 0.984 77 Y CA -1.348 56.724 58.100 -0.046 0.000 1.058 77 Y CB 1.548 39.995 38.460 -0.022 0.000 1.220 77 Y HN 0.202 nan 8.280 nan 0.000 0.455 78 R N 1.142 121.708 120.500 0.110 0.000 2.795 78 R HA 0.647 4.987 4.340 0.000 0.000 0.275 78 R C -1.570 174.774 176.300 0.073 0.000 0.981 78 R CA -1.188 54.953 56.100 0.069 0.000 0.917 78 R CB 2.287 32.606 30.300 0.031 0.000 1.202 78 R HN 0.474 nan 8.270 nan 0.000 0.469 79 V N 2.085 122.033 119.914 0.057 0.000 2.481 79 V HA 0.263 4.383 4.120 0.000 0.000 0.286 79 V C 0.348 176.469 176.094 0.045 0.000 1.042 79 V CA -0.570 61.760 62.300 0.050 0.000 0.928 79 V CB 1.540 33.384 31.823 0.035 0.000 0.986 79 V HN 0.576 nan 8.190 nan 0.000 0.462 80 Q N 3.437 123.267 119.800 0.050 0.000 2.241 80 Q HA 0.299 4.639 4.340 0.000 0.000 0.254 80 Q C -0.601 175.424 176.000 0.041 0.000 0.917 80 Q CA -0.828 55.005 55.803 0.049 0.000 0.919 80 Q CB 1.338 30.112 28.738 0.060 0.000 1.237 80 Q HN 0.916 nan 8.270 nan 0.000 0.434 81 D N 2.647 123.068 120.400 0.035 0.000 2.451 81 D HA 0.019 4.659 4.640 0.000 0.000 0.259 81 D C 0.594 176.913 176.300 0.031 0.000 1.201 81 D CA -0.400 53.616 54.000 0.027 0.000 1.028 81 D CB 0.745 41.558 40.800 0.021 0.000 1.095 81 D HN 0.607 nan 8.370 nan 0.000 0.539 82 K N -0.130 120.285 120.400 0.025 0.000 2.000 82 K HA -0.162 4.158 4.320 0.000 0.000 0.218 82 K C 0.851 177.469 176.600 0.030 0.000 1.053 82 K CA 1.327 57.631 56.287 0.028 0.000 0.946 82 K CB -0.567 31.946 32.500 0.021 0.000 0.723 82 K HN 0.574 nan 8.250 nan 0.000 0.446 83 A N 0.434 123.269 122.820 0.024 0.000 2.366 83 A HA 0.449 4.769 4.320 0.000 0.000 0.249 83 A C 0.408 178.007 177.584 0.025 0.000 1.084 83 A CA 0.290 52.340 52.037 0.022 0.000 0.794 83 A CB -0.318 18.691 19.000 0.014 0.000 1.034 83 A HN 0.744 nan 8.150 nan 0.000 0.491 84 G N -0.978 107.835 108.800 0.022 0.000 2.846 84 G HA2 0.390 4.350 3.960 0.000 0.000 0.660 84 G HA3 0.390 4.350 3.960 0.000 0.000 0.660 84 G C 0.307 175.229 174.900 0.036 0.000 1.464 84 G CA -0.013 45.102 45.100 0.024 0.000 0.891 84 G HN 2.157 nan 8.290 nan 0.000 0.552 85 G N -1.671 107.153 108.800 0.040 0.000 3.247 85 G HA2 0.653 4.613 3.960 0.000 0.000 0.199 85 G HA3 0.653 4.613 3.960 0.000 0.000 0.199 85 G C 1.156 176.093 174.900 0.063 0.000 1.172 85 G CA 0.298 45.430 45.100 0.054 0.000 0.844 85 G HN 1.011 nan 8.290 nan 0.000 0.619 86 I N 1.456 122.073 120.570 0.077 0.000 2.229 86 I HA -0.251 3.920 4.170 0.000 0.000 0.250 86 I C 3.059 179.221 176.117 0.075 0.000 1.096 86 I CA 2.169 63.526 61.300 0.094 0.000 1.358 86 I CB -0.478 37.595 38.000 0.122 0.000 1.047 86 I HN 0.462 nan 8.210 nan 0.000 0.422 87 A N -0.754 122.094 122.820 0.047 0.000 1.874 87 A HA -0.190 4.130 4.320 0.000 0.000 0.214 87 A C 2.267 179.869 177.584 0.030 0.000 1.189 87 A CA 1.314 53.365 52.037 0.022 0.000 0.615 87 A CB -0.630 18.373 19.000 0.005 0.000 0.830 87 A HN 0.496 nan 8.150 nan 0.000 0.443 88 Q N 0.414 120.233 119.800 0.032 0.000 2.170 88 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 88 Q C 2.019 178.055 176.000 0.061 0.000 0.976 88 Q CA 1.834 57.658 55.803 0.035 0.000 0.858 88 Q CB -0.453 28.300 28.738 0.024 0.000 0.907 88 Q HN 0.514 nan 8.270 nan 0.000 0.433 89 A N 1.180 124.043 122.820 0.071 0.000 1.933 89 A HA -0.156 4.164 4.320 0.000 0.000 0.218 89 A C 2.104 179.758 177.584 0.117 0.000 1.175 89 A CA 1.362 53.450 52.037 0.085 0.000 0.628 89 A CB -0.708 18.343 19.000 0.086 0.000 0.814 89 A HN 0.427 nan 8.150 nan 0.000 0.444 90 L N 0.259 121.561 121.223 0.132 0.000 2.083 90 L HA -0.031 4.309 4.340 0.000 0.000 0.209 90 L C 2.388 179.445 176.870 0.311 0.000 1.083 90 L CA 2.135 57.093 54.840 0.198 0.000 0.752 90 L CB -1.068 41.065 42.059 0.124 0.000 0.899 90 L HN 0.314 nan 8.230 nan 0.000 0.433 91 G N -0.309 108.626 108.800 0.226 0.000 2.469 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 91 G C 1.565 176.564 174.900 0.165 0.000 1.136 91 G CA 1.094 46.344 45.100 0.250 0.000 0.759 91 G HN 0.465 nan 8.290 nan 0.000 0.562 92 L N 0.047 121.343 121.223 0.121 0.000 2.447 92 L HA -0.077 4.264 4.340 0.000 0.000 0.225 92 L C 1.961 178.864 176.870 0.056 0.000 1.148 92 L CA 0.244 55.125 54.840 0.068 0.000 0.808 92 L CB -0.290 41.806 42.059 0.062 0.000 0.928 92 L HN 0.273 nan 8.230 nan 0.000 0.448 93 C N -1.213 118.157 119.300 0.116 0.000 2.791 93 C HA 0.023 4.483 4.460 0.000 0.000 0.270 93 C C 2.350 177.210 174.990 -0.217 0.000 1.257 93 C CA -0.547 58.543 59.018 0.120 0.000 1.699 93 C CB -0.509 27.439 27.740 0.347 0.000 1.904 93 C HN 0.523 nan 8.230 nan 0.000 0.603 94 E N 2.071 121.873 120.200 -0.662 0.000 2.065 94 E HA -0.287 4.063 4.350 0.000 0.000 0.201 94 E C 1.190 177.439 176.600 -0.585 0.000 1.016 94 E CA 1.964 57.578 56.400 -1.309 0.000 0.818 94 E CB 0.018 29.275 29.700 -0.738 0.000 0.749 94 E HN 0.554 nan 8.360 nan 0.000 0.453 95 D N -0.363 119.889 120.400 -0.247 0.000 2.149 95 D HA -0.133 4.507 4.640 0.000 0.000 0.201 95 D C 1.698 177.982 176.300 -0.027 0.000 0.972 95 D CA 0.628 54.565 54.000 -0.105 0.000 0.835 95 D CB -0.495 40.282 40.800 -0.038 0.000 0.966 95 D HN 0.221 nan 8.370 nan 0.000 0.476 96 F N 1.767 121.656 119.950 -0.102 0.000 2.095 96 F HA -0.242 4.285 4.527 0.000 0.000 0.298 96 F C 2.110 177.902 175.800 -0.014 0.000 1.104 96 F CA 1.205 59.182 58.000 -0.037 0.000 1.232 96 F CB -0.300 38.696 39.000 -0.006 0.000 0.987 96 F HN -0.215 nan 8.300 nan 0.000 0.475 97 V N 0.101 119.970 119.914 -0.076 0.000 2.323 97 V HA 0.048 4.169 4.120 0.000 0.000 0.244 97 V C 2.058 178.099 176.094 -0.087 0.000 1.041 97 V CA 1.251 63.503 62.300 -0.080 0.000 1.025 97 V CB -1.296 30.685 31.823 0.263 0.000 0.656 97 V HN 0.789 nan 8.190 nan 0.000 0.451 98 G N 0.379 109.131 108.800 -0.080 0.000 2.536 98 G HA2 -0.402 3.558 3.960 0.000 0.000 0.280 98 G HA3 -0.402 3.558 3.960 0.000 0.000 0.280 98 G C 0.406 175.329 174.900 0.037 0.000 1.152 98 G CA 0.695 45.769 45.100 -0.044 0.000 0.970 98 G HN 0.479 nan 8.290 nan 0.000 0.549 99 N N 1.895 120.613 118.700 0.030 0.000 2.268 99 N HA 0.280 5.020 4.740 0.000 0.000 0.204 99 N C -0.187 175.364 175.510 0.068 0.000 1.124 99 N CA 0.142 53.229 53.050 0.061 0.000 0.838 99 N CB 0.286 38.794 38.487 0.036 0.000 0.994 99 N HN 0.423 nan 8.380 nan 0.000 0.489 100 D N 0.359 120.798 120.400 0.065 0.000 2.478 100 D HA 0.299 4.939 4.640 0.000 0.000 0.274 100 D C 0.557 176.942 176.300 0.140 0.000 1.234 100 D CA -0.054 53.986 54.000 0.066 0.000 1.069 100 D CB 0.936 41.745 40.800 0.015 0.000 1.113 100 D HN -0.053 nan 8.370 nan 0.000 0.571 101 R N -0.620 119.968 120.500 0.147 0.000 2.856 101 R HA 0.685 5.025 4.340 0.000 0.000 0.258 101 R C -0.344 176.100 176.300 0.240 0.000 1.066 101 R CA -0.744 55.499 56.100 0.239 0.000 1.045 101 R CB 1.476 31.936 30.300 0.267 0.000 1.178 101 R HN 0.289 nan 8.270 nan 0.000 0.499 102 M N 0.674 120.439 119.600 0.275 0.000 2.591 102 M HA 0.414 4.894 4.480 0.000 0.000 0.306 102 M C -1.276 175.081 176.300 0.094 0.000 1.190 102 M CA -0.941 54.489 55.300 0.216 0.000 0.889 102 M CB 2.832 35.597 32.600 0.275 0.000 1.728 102 M HN 0.177 nan 8.290 nan 0.000 0.458 103 V N 2.993 122.958 119.914 0.084 0.000 2.376 103 V HA 0.430 4.550 4.120 0.000 0.000 0.287 103 V C -0.775 175.354 176.094 0.059 0.000 1.015 103 V CA -0.758 61.541 62.300 -0.000 0.000 0.834 103 V CB 1.699 33.528 31.823 0.009 0.000 1.001 103 V HN 0.601 nan 8.190 nan 0.000 0.428 104 V N 6.754 126.694 119.914 0.042 0.000 2.370 104 V HA 0.523 4.643 4.120 0.000 0.000 0.279 104 V C -0.135 176.005 176.094 0.077 0.000 1.029 104 V CA -0.330 62.052 62.300 0.136 0.000 0.870 104 V CB 1.686 33.677 31.823 0.279 0.000 0.984 104 V HN 0.681 nan 8.190 nan 0.000 0.451 105 I N 5.712 126.340 120.570 0.096 0.000 2.410 105 I HA 0.373 4.543 4.170 0.000 0.000 0.286 105 I C -0.252 175.937 176.117 0.120 0.000 1.009 105 I CA -0.537 60.816 61.300 0.087 0.000 1.111 105 I CB 1.723 39.809 38.000 0.143 0.000 1.262 105 I HN 0.367 nan 8.210 nan 0.000 0.443 106 L N 5.560 126.863 121.223 0.134 0.000 2.462 106 L HA 0.138 4.478 4.340 0.000 0.000 0.272 106 L C 1.744 178.710 176.870 0.159 0.000 1.166 106 L CA 0.066 55.004 54.840 0.164 0.000 0.880 106 L CB 0.578 42.766 42.059 0.215 0.000 1.142 106 L HN 0.841 nan 8.230 nan 0.000 0.473 107 G N 2.207 111.056 108.800 0.081 0.000 2.485 107 G HA2 -0.288 3.673 3.960 0.000 0.000 0.221 107 G HA3 -0.288 3.673 3.960 0.000 0.000 0.221 107 G C 0.952 176.038 174.900 0.311 0.000 1.115 107 G CA 0.893 46.047 45.100 0.090 0.000 0.751 107 G HN 0.904 nan 8.290 nan 0.000 0.567 108 D N -0.456 120.134 120.400 0.317 0.000 2.342 108 D HA -0.006 4.634 4.640 0.000 0.000 0.221 108 D C 0.194 176.553 176.300 0.099 0.000 1.101 108 D CA -0.411 53.696 54.000 0.178 0.000 0.837 108 D CB -0.792 40.056 40.800 0.081 0.000 0.938 108 D HN 0.208 nan 8.370 nan 0.000 0.508 109 N N 1.189 119.994 118.700 0.175 0.000 2.437 109 N HA 0.147 4.887 4.740 0.000 0.000 0.243 109 N C -0.520 175.164 175.510 0.290 0.000 1.041 109 N CA -0.445 52.730 53.050 0.209 0.000 0.940 109 N CB 1.051 39.794 38.487 0.427 0.000 1.133 109 N HN 0.073 nan 8.380 nan 0.000 0.506 110 I N 4.147 124.779 120.570 0.104 0.000 2.377 110 I HA 0.479 4.649 4.170 0.000 0.000 0.293 110 I C -0.155 176.132 176.117 0.284 0.000 0.987 110 I CA -0.600 60.753 61.300 0.089 0.000 1.185 110 I CB 0.305 38.295 38.000 -0.015 0.000 1.341 110 I HN 0.362 nan 8.210 nan 0.000 0.455 111 F N 1.867 121.809 119.950 -0.014 0.000 2.668 111 F HA 0.460 4.987 4.527 0.001 0.000 0.309 111 F C 0.732 176.132 175.800 -0.668 0.000 1.117 111 F CA -0.884 56.936 58.000 -0.300 0.000 0.951 111 F CB 1.079 40.133 39.000 0.090 0.000 1.323 111 F HN 0.371 nan 8.300 nan 0.000 0.451 112 S N -1.247 113.885 115.700 -0.947 0.000 2.406 112 S HA 0.020 4.491 4.470 0.000 0.000 0.224 112 S C 0.051 174.535 174.600 -0.193 0.000 1.030 112 S CA 0.633 58.385 58.200 -0.746 0.000 0.958 112 S CB -0.577 62.039 63.200 -0.973 0.000 0.811 112 S HN 0.651 nan 8.310 nan 0.000 0.489 113 D N 3.227 123.653 120.400 0.044 0.000 2.472 113 D HA 0.252 4.892 4.640 0.000 0.000 0.237 113 D C -0.593 175.831 176.300 0.207 0.000 1.141 113 D CA 0.338 54.431 54.000 0.154 0.000 0.875 113 D CB 0.185 41.130 40.800 0.242 0.000 1.192 113 D HN 0.251 nan 8.370 nan 0.000 0.450 114 D N 0.870 121.320 120.400 0.083 0.000 2.350 114 D HA 0.079 4.720 4.640 0.000 0.000 0.249 114 D C 1.432 177.768 176.300 0.061 0.000 1.119 114 D CA -0.227 53.801 54.000 0.047 0.000 0.886 114 D CB 0.790 41.569 40.800 -0.035 0.000 1.195 114 D HN 0.376 nan 8.370 nan 0.000 0.437 115 I N -0.407 120.239 120.570 0.127 0.000 3.578 115 I HA 0.088 4.259 4.170 0.000 0.000 0.295 115 I C 1.981 178.091 176.117 -0.011 0.000 1.280 115 I CA -0.099 61.307 61.300 0.176 0.000 1.347 115 I CB 0.048 38.184 38.000 0.227 0.000 1.051 115 I HN 0.170 nan 8.210 nan 0.000 0.460 116 R N 2.344 122.795 120.500 -0.083 0.000 2.113 116 R HA -0.129 4.212 4.340 0.000 0.000 0.244 116 R C -0.487 175.712 176.300 -0.167 0.000 1.142 116 R CA 2.516 58.554 56.100 -0.102 0.000 0.953 116 R CB -1.304 28.936 30.300 -0.100 0.000 0.860 116 R HN 0.304 nan 8.270 nan 0.000 0.438 117 P HA -0.140 nan 4.420 nan 0.000 0.216 117 P C 0.411 177.538 177.300 -0.287 0.000 1.150 117 P CA 1.382 64.263 63.100 -0.365 0.000 0.837 117 P CB -0.095 31.270 31.700 -0.559 0.000 0.786 118 Y N -1.502 118.769 120.300 -0.048 0.000 2.337 118 Y HA -0.056 4.494 4.550 0.001 0.000 0.293 118 Y C 2.345 178.237 175.900 -0.014 0.000 1.123 118 Y CA 0.298 58.362 58.100 -0.060 0.000 1.201 118 Y CB -1.694 36.697 38.460 -0.115 0.000 1.011 118 Y HN -0.240 nan 8.280 nan 0.000 0.545 119 V N 0.267 120.244 119.914 0.105 0.000 2.427 119 V HA -0.224 3.896 4.120 0.000 0.000 0.248 119 V C 1.967 178.126 176.094 0.108 0.000 1.051 119 V CA 1.842 64.210 62.300 0.112 0.000 1.048 119 V CB -0.419 31.441 31.823 0.061 0.000 0.666 119 V HN 0.412 nan 8.190 nan 0.000 0.456 120 E N -0.168 120.054 120.200 0.036 0.000 2.072 120 E HA -0.203 4.147 4.350 0.000 0.000 0.190 120 E C 2.244 178.858 176.600 0.023 0.000 0.982 120 E CA 1.205 57.611 56.400 0.010 0.000 0.803 120 E CB -0.087 29.594 29.700 -0.031 0.000 0.755 120 E HN 0.667 nan 8.360 nan 0.000 0.453 121 E N 0.223 120.449 120.200 0.042 0.000 2.077 121 E HA -0.186 4.165 4.350 0.000 0.000 0.193 121 E C 1.854 178.503 176.600 0.081 0.000 0.989 121 E CA 0.788 57.215 56.400 0.045 0.000 0.800 121 E CB -0.150 29.584 29.700 0.057 0.000 0.746 121 E HN 0.154 nan 8.360 nan 0.000 0.452 122 F N 1.684 121.617 119.950 -0.028 0.000 2.134 122 F HA -0.189 4.338 4.527 0.000 0.000 0.299 122 F C 2.365 178.147 175.800 -0.029 0.000 1.097 122 F CA 1.460 59.438 58.000 -0.036 0.000 1.264 122 F CB -0.503 38.474 39.000 -0.039 0.000 1.001 122 F HN -0.120 nan 8.300 nan 0.000 0.479 123 T N 0.547 115.080 114.554 -0.035 0.000 2.849 123 T HA -0.186 4.164 4.350 0.000 0.000 0.270 123 T C 1.534 176.148 174.700 -0.143 0.000 1.066 123 T CA 1.537 63.569 62.100 -0.113 0.000 1.130 123 T CB -0.315 68.537 68.868 -0.025 0.000 0.864 123 T HN 0.319 nan 8.240 nan 0.000 0.481 124 N N 1.036 119.669 118.700 -0.110 0.000 2.280 124 N HA 0.042 4.782 4.740 0.000 0.000 0.192 124 N C 0.506 175.943 175.510 -0.121 0.000 1.109 124 N CA 0.037 53.029 53.050 -0.097 0.000 0.855 124 N CB 0.319 38.770 38.487 -0.060 0.000 0.974 124 N HN 0.534 nan 8.380 nan 0.000 0.482 125 Q N 1.658 121.344 119.800 -0.191 0.000 2.294 125 Q HA 0.089 4.430 4.340 0.000 0.000 0.257 125 Q C 1.070 176.930 176.000 -0.233 0.000 0.955 125 Q CA -0.223 55.463 55.803 -0.195 0.000 0.936 125 Q CB 1.305 29.919 28.738 -0.207 0.000 1.188 125 Q HN -0.018 nan 8.270 nan 0.000 0.420 126 K N 3.237 123.552 120.400 -0.142 0.000 2.074 126 K HA -0.211 4.109 4.320 0.000 0.000 0.209 126 K C -0.099 176.427 176.600 -0.123 0.000 1.048 126 K CA 2.112 58.330 56.287 -0.115 0.000 0.926 126 K CB 0.253 32.710 32.500 -0.071 0.000 0.713 126 K HN 0.809 nan 8.250 nan 0.000 0.444 127 E N -3.644 116.486 120.200 -0.118 0.000 2.432 127 E HA 0.455 4.805 4.350 0.000 0.000 0.279 127 E C -0.117 176.476 176.600 -0.011 0.000 1.099 127 E CA -0.870 55.488 56.400 -0.070 0.000 0.859 127 E CB 0.986 30.684 29.700 -0.004 0.000 1.402 127 E HN 0.113 nan 8.360 nan 0.000 0.451 128 G N 0.052 108.916 108.800 0.108 0.000 2.501 128 G HA2 0.367 4.327 3.960 0.000 0.000 0.213 128 G HA3 0.367 4.327 3.960 0.000 0.000 0.213 128 G C -0.506 174.367 174.900 -0.045 0.000 1.158 128 G CA 0.074 45.263 45.100 0.149 0.000 1.079 128 G HN 1.504 nan 8.290 nan 0.000 0.586 129 A N -0.592 122.109 122.820 -0.198 0.000 2.583 129 A HA 0.934 5.254 4.320 0.000 0.000 0.289 129 A C -0.627 176.861 177.584 -0.160 0.000 1.151 129 A CA 0.671 52.519 52.037 -0.316 0.000 0.695 129 A CB 1.984 20.460 19.000 -0.872 0.000 1.290 129 A HN 1.488 nan 8.150 nan 0.000 0.419 130 K N 0.280 120.414 120.400 -0.443 0.000 2.535 130 K HA 0.596 4.917 4.320 0.000 0.000 0.251 130 K C -1.341 175.050 176.600 -0.349 0.000 0.942 130 K CA -0.543 55.553 56.287 -0.318 0.000 0.798 130 K CB 2.020 34.330 32.500 -0.317 0.000 1.267 130 K HN 1.185 nan 8.250 nan 0.000 0.434 131 V N 1.665 121.456 119.914 -0.204 0.000 2.769 131 V HA 0.653 4.774 4.120 0.000 0.000 0.312 131 V C -0.777 175.146 176.094 -0.285 0.000 1.058 131 V CA -0.991 61.187 62.300 -0.204 0.000 0.952 131 V CB 1.449 33.224 31.823 -0.080 0.000 1.019 131 V HN 0.692 nan 8.190 nan 0.000 0.445 132 L N 3.812 124.787 121.223 -0.413 0.000 2.313 132 L HA 0.589 4.929 4.340 0.000 0.000 0.283 132 L C -0.558 176.016 176.870 -0.493 0.000 1.013 132 L CA -0.430 54.093 54.840 -0.528 0.000 0.816 132 L CB 1.667 43.292 42.059 -0.723 0.000 1.236 132 L HN 0.536 nan 8.230 nan 0.000 0.419 133 L N 2.922 123.906 121.223 -0.398 0.000 2.334 133 L HA 0.587 4.928 4.340 0.000 0.000 0.275 133 L C -0.467 176.189 176.870 -0.357 0.000 1.036 133 L CA -0.621 54.005 54.840 -0.356 0.000 0.807 133 L CB 1.799 43.697 42.059 -0.269 0.000 1.231 133 L HN 0.516 nan 8.230 nan 0.000 0.438 134 Q N 1.177 120.759 119.800 -0.363 0.000 2.285 134 Q HA 0.283 4.623 4.340 0.000 0.000 0.269 134 Q C -0.959 174.978 176.000 -0.106 0.000 1.030 134 Q CA -0.193 55.449 55.803 -0.269 0.000 0.788 134 Q CB 2.261 30.709 28.738 -0.484 0.000 1.266 134 Q HN 0.549 nan 8.270 nan 0.000 0.438 135 S N 2.834 118.552 115.700 0.029 0.000 2.510 135 S HA 0.591 5.062 4.470 0.000 0.000 0.279 135 S C -0.280 174.321 174.600 0.002 0.000 1.284 135 S CA -0.077 58.129 58.200 0.011 0.000 1.059 135 S CB -0.287 62.927 63.200 0.024 0.000 0.901 135 S HN 0.589 nan 8.310 nan 0.000 0.491 136 V N 2.501 122.406 119.914 -0.014 0.000 3.074 136 V HA 0.628 4.748 4.120 0.000 0.000 0.314 136 V C 0.276 176.409 176.094 0.066 0.000 1.117 136 V CA -0.771 61.562 62.300 0.055 0.000 1.014 136 V CB 1.655 33.521 31.823 0.071 0.000 1.057 136 V HN 0.607 nan 8.190 nan 0.000 0.438 137 D N 0.375 120.837 120.400 0.104 0.000 2.149 137 D HA 0.052 4.692 4.640 0.000 0.000 0.201 137 D C 0.382 176.743 176.300 0.101 0.000 0.972 137 D CA 1.967 56.017 54.000 0.084 0.000 0.835 137 D CB 0.184 41.031 40.800 0.079 0.000 0.966 137 D HN 0.829 nan 8.370 nan 0.000 0.476 138 D N -0.579 119.927 120.400 0.176 0.000 2.441 138 D HA 0.126 4.766 4.640 0.000 0.000 0.287 138 D C -1.890 174.570 176.300 0.266 0.000 1.198 138 D CA -1.986 52.111 54.000 0.163 0.000 0.894 138 D CB 1.239 42.108 40.800 0.115 0.000 1.070 138 D HN -0.100 nan 8.370 nan 0.000 0.499 139 P HA -0.164 nan 4.420 nan 0.000 0.219 139 P C 1.230 178.662 177.300 0.220 0.000 1.146 139 P CA 0.639 63.919 63.100 0.299 0.000 0.808 139 P CB 0.407 32.188 31.700 0.135 0.000 0.779 140 E N 0.666 120.920 120.200 0.091 0.000 2.273 140 E HA -0.210 4.140 4.350 0.000 0.000 0.198 140 E C 1.732 178.290 176.600 -0.071 0.000 1.002 140 E CA 0.916 57.326 56.400 0.016 0.000 0.828 140 E CB -0.122 29.576 29.700 -0.003 0.000 0.747 140 E HN 0.240 nan 8.360 nan 0.000 0.491 141 R N -0.998 119.366 120.500 -0.226 0.000 2.297 141 R HA 0.121 4.462 4.340 0.000 0.000 0.197 141 R C -0.112 175.762 176.300 -0.711 0.000 0.943 141 R CA 0.116 55.875 56.100 -0.569 0.000 1.038 141 R CB 0.299 30.032 30.300 -0.945 0.000 0.957 141 R HN 0.036 nan 8.270 nan 0.000 0.484 142 F N -1.276 118.727 119.950 0.088 0.000 2.782 142 F HA 0.503 5.030 4.527 0.000 0.000 0.366 142 F C 1.047 176.892 175.800 0.075 0.000 1.171 142 F CA -1.479 56.585 58.000 0.106 0.000 1.064 142 F CB 0.106 39.188 39.000 0.136 0.000 1.449 142 F HN -0.232 nan 8.300 nan 0.000 0.520 143 G N 0.389 109.378 108.800 0.315 0.000 2.390 143 G HA2 0.511 4.471 3.960 0.000 0.000 0.270 143 G HA3 0.511 4.471 3.960 0.000 0.000 0.270 143 G C -1.522 173.466 174.900 0.147 0.000 1.211 143 G CA -0.312 44.895 45.100 0.180 0.000 0.842 143 G HN 0.369 nan 8.290 nan 0.000 0.519 144 V N 1.766 121.740 119.914 0.100 0.000 2.448 144 V HA 0.628 4.749 4.120 0.000 0.000 0.295 144 V C 0.518 176.634 176.094 0.036 0.000 1.025 144 V CA -0.905 61.439 62.300 0.073 0.000 0.859 144 V CB 1.442 33.311 31.823 0.077 0.000 0.988 144 V HN 1.058 nan 8.190 nan 0.000 0.431 145 A N 3.705 126.537 122.820 0.021 0.000 2.320 145 A HA 0.544 4.864 4.320 0.000 0.000 0.287 145 A C 0.115 177.709 177.584 0.017 0.000 1.181 145 A CA -0.247 51.770 52.037 -0.033 0.000 0.831 145 A CB 0.005 18.916 19.000 -0.149 0.000 1.102 145 A HN 0.814 nan 8.150 nan 0.000 0.513 146 N N 3.144 121.833 118.700 -0.017 0.000 2.500 146 N HA 0.299 5.040 4.740 0.000 0.000 0.236 146 N C -0.842 174.644 175.510 -0.040 0.000 1.022 146 N CA -0.341 52.712 53.050 0.004 0.000 0.935 146 N CB 0.138 38.626 38.487 0.000 0.000 1.147 146 N HN 0.410 nan 8.380 nan 0.000 0.512 147 I N 2.460 123.020 120.570 -0.016 0.000 2.359 147 I HA 0.343 4.513 4.170 0.000 0.000 0.294 147 I C 0.022 176.136 176.117 -0.005 0.000 0.987 147 I CA -0.407 60.840 61.300 -0.089 0.000 1.225 147 I CB 1.254 39.132 38.000 -0.203 0.000 1.366 147 I HN 0.466 nan 8.210 nan 0.000 0.466 148 Q N 5.002 124.794 119.800 -0.013 0.000 2.289 148 Q HA 0.332 4.673 4.340 0.000 0.000 0.270 148 Q C -0.625 175.386 176.000 0.018 0.000 1.038 148 Q CA -0.781 55.029 55.803 0.013 0.000 0.812 148 Q CB 2.150 30.894 28.738 0.010 0.000 1.300 148 Q HN 0.516 nan 8.270 nan 0.000 0.427 149 N N 2.511 121.227 118.700 0.027 0.000 2.714 149 N HA -0.239 4.501 4.740 0.000 0.000 0.252 149 N C -0.722 174.813 175.510 0.041 0.000 1.014 149 N CA 1.333 54.401 53.050 0.029 0.000 0.735 149 N CB -0.699 37.801 38.487 0.020 0.000 0.924 149 N HN 0.829 nan 8.380 nan 0.000 0.540 150 R N -2.742 117.793 120.500 0.059 0.000 3.875 150 R HA -0.227 4.113 4.340 0.000 0.000 0.321 150 R C -0.533 175.880 176.300 0.189 0.000 1.196 150 R CA 1.412 57.584 56.100 0.120 0.000 0.868 150 R CB -1.263 29.079 30.300 0.070 0.000 1.333 150 R HN 0.481 nan 8.270 nan 0.000 0.522 151 K N 0.593 121.053 120.400 0.099 0.000 2.422 151 K HA 0.461 4.782 4.320 0.000 0.000 0.251 151 K C -0.129 176.449 176.600 -0.037 0.000 0.933 151 K CA -0.868 55.476 56.287 0.095 0.000 0.798 151 K CB 1.970 34.504 32.500 0.056 0.000 1.238 151 K HN -0.032 nan 8.250 nan 0.000 0.428 152 I N 4.393 124.912 120.570 -0.084 0.000 2.421 152 I HA -0.018 4.152 4.170 0.000 0.000 0.291 152 I C 0.988 177.067 176.117 -0.064 0.000 1.089 152 I CA -0.174 61.031 61.300 -0.160 0.000 1.354 152 I CB 0.384 38.267 38.000 -0.195 0.000 1.413 152 I HN 0.546 nan 8.210 nan 0.000 0.513 153 I N 4.441 124.979 120.570 -0.053 0.000 3.226 153 I HA 0.105 4.275 4.170 0.000 0.000 0.277 153 I C 0.893 177.000 176.117 -0.018 0.000 1.243 153 I CA 1.014 62.300 61.300 -0.024 0.000 1.459 153 I CB -0.923 37.068 38.000 -0.014 0.000 1.093 153 I HN 0.709 nan 8.210 nan 0.000 0.453 154 E N 0.630 120.815 120.200 -0.025 0.000 2.419 154 E HA 0.308 4.659 4.350 0.000 0.000 0.285 154 E C -1.891 174.702 176.600 -0.012 0.000 1.079 154 E CA -0.451 55.943 56.400 -0.010 0.000 0.864 154 E CB 1.453 31.153 29.700 0.000 0.000 1.216 154 E HN -0.010 nan 8.360 nan 0.000 0.428 155 I N 2.239 122.812 120.570 0.004 0.000 2.509 155 I HA 0.438 4.608 4.170 0.000 0.000 0.293 155 I C -0.503 175.631 176.117 0.029 0.000 1.020 155 I CA -0.735 60.574 61.300 0.014 0.000 1.088 155 I CB 2.082 40.095 38.000 0.021 0.000 1.267 155 I HN 0.523 nan 8.210 nan 0.000 0.430 156 E N 4.150 124.372 120.200 0.037 0.000 2.256 156 E HA 0.289 4.639 4.350 0.000 0.000 0.268 156 E C -1.222 175.412 176.600 0.057 0.000 0.877 156 E CA -0.720 55.705 56.400 0.042 0.000 0.757 156 E CB 2.035 31.756 29.700 0.035 0.000 1.183 156 E HN 0.481 nan 8.360 nan 0.000 0.418 157 E N 3.028 123.261 120.200 0.056 0.000 2.259 157 E HA 0.134 4.485 4.350 0.000 0.000 0.281 157 E C -0.963 175.668 176.600 0.051 0.000 1.037 157 E CA -0.204 56.235 56.400 0.066 0.000 0.854 157 E CB 0.564 30.300 29.700 0.060 0.000 1.051 157 E HN 0.415 nan 8.360 nan 0.000 0.409 158 K N 2.970 123.402 120.400 0.054 0.000 3.311 158 K HA -0.150 4.171 4.320 0.000 0.000 0.270 158 K C -2.329 174.283 176.600 0.021 0.000 0.927 158 K CA 0.859 57.160 56.287 0.023 0.000 0.706 158 K CB -1.439 31.059 32.500 -0.003 0.000 1.418 158 K HN 0.524 nan 8.250 nan 0.000 0.459 159 P HA -0.034 nan 4.420 nan 0.000 0.268 159 P C 0.195 177.505 177.300 0.017 0.000 1.204 159 P CA -0.062 63.054 63.100 0.026 0.000 0.768 159 P CB 1.083 32.802 31.700 0.032 0.000 0.842 160 K N 1.774 122.181 120.400 0.012 0.000 2.148 160 K HA -0.055 4.265 4.320 0.000 0.000 0.204 160 K C 0.469 177.074 176.600 0.008 0.000 1.050 160 K CA 1.262 57.553 56.287 0.007 0.000 0.942 160 K CB 0.207 32.710 32.500 0.005 0.000 0.724 160 K HN 0.621 nan 8.250 nan 0.000 0.446 161 E N 1.111 121.318 120.200 0.010 0.000 2.873 161 E HA 0.210 4.560 4.350 0.000 0.000 0.232 161 E C -2.596 174.011 176.600 0.011 0.000 1.123 161 E CA -1.724 54.681 56.400 0.009 0.000 0.809 161 E CB 1.312 31.016 29.700 0.007 0.000 1.366 161 E HN -0.051 nan 8.360 nan 0.000 0.400 162 P HA -0.056 nan 4.420 nan 0.000 0.262 162 P C 0.271 177.574 177.300 0.006 0.000 1.182 162 P CA 0.224 63.334 63.100 0.017 0.000 0.761 162 P CB 0.780 32.493 31.700 0.021 0.000 0.795 163 K N 0.641 121.046 120.400 0.008 0.000 2.365 163 K HA 0.063 4.383 4.320 0.000 0.000 0.197 163 K C 0.949 177.544 176.600 -0.009 0.000 1.042 163 K CA 0.628 56.916 56.287 0.003 0.000 0.987 163 K CB 0.149 32.655 32.500 0.011 0.000 0.779 163 K HN 0.650 nan 8.250 nan 0.000 0.484 164 S N -1.237 114.450 115.700 -0.021 0.000 2.790 164 S HA 0.214 4.684 4.470 0.000 0.000 0.292 164 S C 0.167 174.691 174.600 -0.126 0.000 1.197 164 S CA -0.559 57.588 58.200 -0.087 0.000 0.851 164 S CB 1.452 64.634 63.200 -0.030 0.000 1.217 164 S HN -0.000 nan 8.310 nan 0.000 0.526 165 S N -1.120 114.403 115.700 -0.295 0.000 2.629 165 S HA 0.333 4.803 4.470 0.000 0.000 0.236 165 S C -0.941 173.515 174.600 -0.241 0.000 1.010 165 S CA -0.408 57.657 58.200 -0.225 0.000 0.981 165 S CB -0.648 62.418 63.200 -0.222 0.000 0.919 165 S HN 0.594 nan 8.310 nan 0.000 0.514 166 Y N 3.206 123.469 120.300 -0.062 0.000 2.585 166 Y HA 0.620 5.170 4.550 0.000 0.000 0.354 166 Y C 0.823 176.638 175.900 -0.142 0.000 1.024 166 Y CA -1.030 56.998 58.100 -0.120 0.000 1.321 166 Y CB -0.214 38.157 38.460 -0.149 0.000 1.151 166 Y HN 0.349 nan 8.280 nan 0.000 0.525 167 A N 3.155 125.929 122.820 -0.077 0.000 2.363 167 A HA 0.526 4.846 4.320 0.000 0.000 0.270 167 A C -0.362 177.048 177.584 -0.291 0.000 1.121 167 A CA -0.684 51.247 52.037 -0.177 0.000 0.800 167 A CB 0.316 19.047 19.000 -0.448 0.000 1.052 167 A HN 0.527 nan 8.150 nan 0.000 0.493 168 V N 3.996 123.806 119.914 -0.172 0.000 2.372 168 V HA 0.208 4.328 4.120 0.000 0.000 0.261 168 V C 1.155 177.073 176.094 -0.293 0.000 1.055 168 V CA 0.163 62.347 62.300 -0.193 0.000 0.930 168 V CB -0.014 31.801 31.823 -0.014 0.000 1.031 168 V HN 1.075 nan 8.190 nan 0.000 0.479 169 T N 2.013 116.195 114.554 -0.620 0.000 2.802 169 T HA 0.231 4.582 4.350 0.000 0.000 0.305 169 T C 1.100 175.489 174.700 -0.517 0.000 1.053 169 T CA 0.054 61.678 62.100 -0.793 0.000 1.058 169 T CB 1.117 69.222 68.868 -1.271 0.000 0.988 169 T HN 0.766 nan 8.240 nan 0.000 0.539 170 G N 1.025 109.674 108.800 -0.252 0.000 3.471 170 G HA2 0.461 4.421 3.960 0.000 0.000 0.254 170 G HA3 0.461 4.421 3.960 0.000 0.000 0.254 170 G C -0.064 174.431 174.900 -0.675 0.000 1.199 170 G CA -0.586 44.274 45.100 -0.399 0.000 1.683 170 G HN 0.786 nan 8.290 nan 0.000 0.625 171 I N 0.468 120.415 120.570 -1.040 0.000 2.476 171 I HA 0.317 4.488 4.170 0.000 0.000 0.281 171 I C -1.302 174.284 176.117 -0.885 0.000 1.040 171 I CA -0.923 59.932 61.300 -0.742 0.000 1.094 171 I CB 1.462 39.097 38.000 -0.609 0.000 1.219 171 I HN 0.012 nan 8.210 nan 0.000 0.450 172 Y N 5.901 125.991 120.300 -0.350 0.000 2.409 172 Y HA 0.652 5.202 4.550 0.001 0.000 0.343 172 Y C -0.592 174.848 175.900 -0.767 0.000 0.973 172 Y CA -1.187 56.531 58.100 -0.638 0.000 1.064 172 Y CB 1.656 39.645 38.460 -0.786 0.000 1.207 172 Y HN 0.294 nan 8.280 nan 0.000 0.452 173 L N 4.400 125.137 121.223 -0.810 0.000 2.305 173 L HA 0.516 4.856 4.340 0.000 0.000 0.284 173 L C -1.131 175.114 176.870 -1.042 0.000 1.013 173 L CA -0.674 53.603 54.840 -0.939 0.000 0.819 173 L CB 0.358 41.649 42.059 -1.280 0.000 1.227 173 L HN 0.475 nan 8.230 nan 0.000 0.417 174 Y N 0.290 120.407 120.300 -0.304 0.000 2.576 174 Y HA 0.542 5.092 4.550 0.001 0.000 0.346 174 Y C -0.074 175.976 175.900 0.251 0.000 1.018 174 Y CA -1.781 56.278 58.100 -0.069 0.000 1.050 174 Y CB 1.519 39.964 38.460 -0.026 0.000 1.280 174 Y HN 0.667 nan 8.280 nan 0.000 0.474 175 D N -1.449 119.248 120.400 0.495 0.000 2.437 175 D HA 0.185 4.826 4.640 0.000 0.000 0.259 175 D C 0.875 177.372 176.300 0.327 0.000 1.118 175 D CA -0.416 53.813 54.000 0.382 0.000 1.017 175 D CB 0.935 41.910 40.800 0.291 0.000 1.120 175 D HN 0.412 nan 8.370 nan 0.000 0.541 176 S N -0.760 115.116 115.700 0.294 0.000 2.507 176 S HA -0.138 4.333 4.470 0.000 0.000 0.235 176 S C 1.223 176.012 174.600 0.314 0.000 0.988 176 S CA 0.364 58.774 58.200 0.350 0.000 0.944 176 S CB -0.508 62.887 63.200 0.325 0.000 0.762 176 S HN 0.500 nan 8.310 nan 0.000 0.526 177 K N 0.765 121.339 120.400 0.290 0.000 2.362 177 K HA 0.085 4.405 4.320 0.000 0.000 0.200 177 K C 1.940 178.661 176.600 0.202 0.000 1.046 177 K CA 0.808 57.270 56.287 0.291 0.000 0.952 177 K CB -0.427 32.282 32.500 0.348 0.000 0.753 177 K HN 0.335 nan 8.250 nan 0.000 0.466 178 V N 0.871 120.828 119.914 0.071 0.000 2.490 178 V HA -0.242 3.878 4.120 0.000 0.000 0.250 178 V C 1.575 177.468 176.094 -0.335 0.000 1.061 178 V CA 1.704 63.857 62.300 -0.246 0.000 1.064 178 V CB -0.405 31.122 31.823 -0.494 0.000 0.670 178 V HN 0.155 nan 8.190 nan 0.000 0.461 179 F N 0.708 120.660 119.950 0.003 0.000 2.234 179 F HA -0.058 4.469 4.527 0.000 0.000 0.299 179 F C 2.687 178.448 175.800 -0.066 0.000 1.087 179 F CA 1.549 59.535 58.000 -0.023 0.000 1.340 179 F CB -1.053 37.961 39.000 0.023 0.000 1.031 179 F HN 0.119 nan 8.300 nan 0.000 0.500 180 S N -0.716 115.048 115.700 0.105 0.000 2.356 180 S HA -0.243 4.227 4.470 0.000 0.000 0.223 180 S C 1.884 176.406 174.600 -0.129 0.000 1.032 180 S CA 1.240 59.455 58.200 0.025 0.000 1.005 180 S CB -0.794 62.458 63.200 0.085 0.000 0.867 180 S HN 0.509 nan 8.310 nan 0.000 0.449 181 Y N 2.266 122.276 120.300 -0.483 0.000 2.070 181 Y HA -0.217 4.334 4.550 0.000 0.000 0.280 181 Y C 1.973 177.581 175.900 -0.487 0.000 1.148 181 Y CA 1.640 59.255 58.100 -0.808 0.000 1.125 181 Y CB -0.411 36.980 38.460 -1.780 0.000 0.975 181 Y HN 0.155 nan 8.280 nan 0.000 0.492 182 I N 0.496 120.807 120.570 -0.433 0.000 2.113 182 I HA -0.341 3.829 4.170 0.000 0.000 0.238 182 I C 2.602 178.569 176.117 -0.250 0.000 1.070 182 I CA 1.932 63.024 61.300 -0.347 0.000 1.332 182 I CB -0.642 37.284 38.000 -0.124 0.000 1.044 182 I HN 0.200 nan 8.210 nan 0.000 0.402 183 K N 1.384 121.709 120.400 -0.126 0.000 2.034 183 K HA -0.227 4.093 4.320 0.000 0.000 0.214 183 K C 1.239 177.769 176.600 -0.117 0.000 1.051 183 K CA 1.932 58.175 56.287 -0.074 0.000 0.931 183 K CB -0.090 32.406 32.500 -0.007 0.000 0.715 183 K HN 0.366 nan 8.250 nan 0.000 0.446 184 E N 1.030 121.138 120.200 -0.153 0.000 2.335 184 E HA -0.025 4.325 4.350 0.000 0.000 0.191 184 E C 0.772 177.238 176.600 -0.223 0.000 1.077 184 E CA -0.493 55.820 56.400 -0.146 0.000 1.010 184 E CB 0.250 29.890 29.700 -0.099 0.000 1.141 184 E HN 0.173 nan 8.360 nan 0.000 0.452 185 L N 0.986 122.033 121.223 -0.293 0.000 1.871 185 L HA -0.138 4.203 4.340 0.000 0.000 0.229 185 L C 0.810 177.558 176.870 -0.204 0.000 1.092 185 L CA 1.850 56.480 54.840 -0.350 0.000 0.815 185 L CB 0.031 41.862 42.059 -0.381 0.000 0.891 185 L HN -0.048 nan 8.230 nan 0.000 0.428 186 K N -2.448 117.863 120.400 -0.147 0.000 1.829 186 K HA 0.348 4.668 4.320 0.000 0.000 0.259 186 K C -2.062 174.481 176.600 -0.095 0.000 0.791 186 K CA -0.391 55.815 56.287 -0.135 0.000 0.608 186 K CB -0.157 32.280 32.500 -0.106 0.000 2.080 186 K HN 0.028 nan 8.250 nan 0.000 0.695 187 P HA 0.035 nan 4.420 nan 0.000 0.201 187 P C 1.085 178.353 177.300 -0.052 0.000 1.071 187 P CA 0.782 63.846 63.100 -0.059 0.000 0.954 187 P CB 0.009 31.683 31.700 -0.043 0.000 0.768 188 S N -0.105 115.570 115.700 -0.041 0.000 2.561 188 S HA 0.191 4.661 4.470 0.000 0.000 0.225 188 S C 1.983 176.561 174.600 -0.038 0.000 0.977 188 S CA 0.580 58.761 58.200 -0.032 0.000 0.926 188 S CB -1.180 62.007 63.200 -0.022 0.000 0.769 188 S HN 0.151 nan 8.310 nan 0.000 0.533 189 A N 2.292 125.081 122.820 -0.053 0.000 2.067 189 A HA 0.019 4.339 4.320 0.000 0.000 0.219 189 A C 2.235 179.775 177.584 -0.073 0.000 1.158 189 A CA 1.223 53.224 52.037 -0.061 0.000 0.661 189 A CB -0.640 18.313 19.000 -0.078 0.000 0.801 189 A HN 0.574 nan 8.150 nan 0.000 0.452 190 R N -0.467 119.983 120.500 -0.083 0.000 2.189 190 R HA -0.045 4.295 4.340 0.000 0.000 0.218 190 R C 2.058 178.330 176.300 -0.045 0.000 1.074 190 R CA 1.170 57.218 56.100 -0.086 0.000 0.991 190 R CB -0.468 29.776 30.300 -0.092 0.000 0.883 190 R HN 0.433 nan 8.270 nan 0.000 0.457 191 G N 0.028 108.809 108.800 -0.031 0.000 2.421 191 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 191 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 191 G C 1.266 176.162 174.900 -0.007 0.000 1.143 191 G CA 0.440 45.533 45.100 -0.013 0.000 0.784 191 G HN 0.330 nan 8.290 nan 0.000 0.541 192 E N -0.615 119.577 120.200 -0.013 0.000 2.358 192 E HA 0.092 4.442 4.350 0.000 0.000 0.195 192 E C 0.993 177.593 176.600 -0.000 0.000 1.010 192 E CA -0.497 55.901 56.400 -0.005 0.000 0.856 192 E CB -0.221 29.474 29.700 -0.008 0.000 0.795 192 E HN 0.242 nan 8.360 nan 0.000 0.504 193 L N 1.575 122.792 121.223 -0.010 0.000 2.485 193 L HA 0.118 4.458 4.340 0.000 0.000 0.275 193 L C -0.277 176.602 176.870 0.015 0.000 1.207 193 L CA 0.825 55.664 54.840 -0.001 0.000 0.855 193 L CB 0.572 42.615 42.059 -0.026 0.000 1.114 193 L HN 0.034 nan 8.230 nan 0.000 0.485 194 E N 3.024 123.241 120.200 0.028 0.000 2.336 194 E HA 0.174 4.524 4.350 0.000 0.000 0.267 194 E C 0.584 177.194 176.600 0.017 0.000 0.906 194 E CA -0.815 55.603 56.400 0.030 0.000 0.781 194 E CB 2.076 31.799 29.700 0.038 0.000 1.261 194 E HN 0.617 nan 8.360 nan 0.000 0.436 195 I N 1.425 121.994 120.570 -0.001 0.000 2.264 195 I HA -0.268 3.902 4.170 0.000 0.000 0.248 195 I C 1.914 178.001 176.117 -0.049 0.000 1.111 195 I CA 1.964 63.218 61.300 -0.075 0.000 1.382 195 I CB -0.147 37.751 38.000 -0.170 0.000 1.060 195 I HN 0.601 nan 8.210 nan 0.000 0.418 196 T N 0.504 115.064 114.554 0.010 0.000 2.720 196 T HA -0.187 4.163 4.350 0.000 0.000 0.268 196 T C 1.542 176.264 174.700 0.038 0.000 1.037 196 T CA 1.733 63.854 62.100 0.035 0.000 1.144 196 T CB -0.403 68.498 68.868 0.054 0.000 0.864 196 T HN 0.416 nan 8.240 nan 0.000 0.444 197 D N 1.022 121.446 120.400 0.041 0.000 2.123 197 D HA -0.043 4.597 4.640 0.000 0.000 0.196 197 D C 2.100 178.397 176.300 -0.004 0.000 0.992 197 D CA 0.868 54.903 54.000 0.057 0.000 0.833 197 D CB -0.406 40.458 40.800 0.106 0.000 0.954 197 D HN 0.383 nan 8.370 nan 0.000 0.455 198 I N 1.256 121.804 120.570 -0.036 0.000 2.163 198 I HA -0.267 3.904 4.170 0.000 0.000 0.243 198 I C 2.006 178.162 176.117 0.064 0.000 1.085 198 I CA 0.872 62.079 61.300 -0.155 0.000 1.347 198 I CB -0.281 37.621 38.000 -0.164 0.000 1.044 198 I HN -0.060 nan 8.210 nan 0.000 0.408 199 N N 1.037 119.810 118.700 0.122 0.000 2.166 199 N HA -0.157 4.583 4.740 0.000 0.000 0.186 199 N C 1.546 177.150 175.510 0.157 0.000 1.019 199 N CA 1.171 54.347 53.050 0.209 0.000 0.856 199 N CB -0.606 37.957 38.487 0.126 0.000 0.993 199 N HN 0.381 nan 8.380 nan 0.000 0.426 200 N N -0.062 118.690 118.700 0.087 0.000 2.309 200 N HA -0.137 4.603 4.740 0.000 0.000 0.182 200 N C 1.563 177.102 175.510 0.047 0.000 1.018 200 N CA 0.418 53.504 53.050 0.059 0.000 0.876 200 N CB -0.280 38.237 38.487 0.050 0.000 0.972 200 N HN 0.411 nan 8.380 nan 0.000 0.434 201 W N 1.319 122.483 121.300 -0.228 0.000 2.355 201 W HA -0.147 4.513 4.660 0.000 0.000 0.309 201 W C 1.725 178.082 176.519 -0.270 0.000 1.206 201 W CA 1.199 58.314 57.345 -0.383 0.000 1.284 201 W CB -0.722 28.180 29.460 -0.930 0.000 1.145 201 W HN -0.006 nan 8.180 nan 0.000 0.502 202 Y N 0.142 120.303 120.300 -0.231 0.000 2.181 202 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 202 Y C 2.411 178.167 175.900 -0.239 0.000 1.146 202 Y CA 1.824 59.720 58.100 -0.339 0.000 1.164 202 Y CB -1.471 36.942 38.460 -0.077 0.000 0.982 202 Y HN -0.002 nan 8.280 nan 0.000 0.515 203 L N 0.755 122.000 121.223 0.037 0.000 1.971 203 L HA -0.246 4.094 4.340 0.000 0.000 0.215 203 L C 2.048 178.885 176.870 -0.056 0.000 1.072 203 L CA 1.984 56.826 54.840 0.002 0.000 0.758 203 L CB -0.905 41.164 42.059 0.016 0.000 0.889 203 L HN -0.030 nan 8.230 nan 0.000 0.433 204 K N -0.215 120.134 120.400 -0.086 0.000 2.113 204 K HA -0.129 4.192 4.320 0.000 0.000 0.208 204 K C 2.085 178.598 176.600 -0.146 0.000 1.047 204 K CA 1.620 57.849 56.287 -0.096 0.000 0.928 204 K CB -0.275 32.178 32.500 -0.078 0.000 0.716 204 K HN 0.331 nan 8.250 nan 0.000 0.446 205 R N -0.627 119.716 120.500 -0.263 0.000 2.339 205 R HA 0.039 4.380 4.340 0.000 0.000 0.199 205 R C 0.660 176.867 176.300 -0.155 0.000 1.018 205 R CA 0.645 56.580 56.100 -0.275 0.000 1.036 205 R CB -0.068 29.927 30.300 -0.508 0.000 0.899 205 R HN 0.372 nan 8.270 nan 0.000 0.473 206 G N 1.094 109.833 108.800 -0.102 0.000 2.246 206 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 206 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 206 G C 0.408 175.288 174.900 -0.032 0.000 1.055 206 G CA 0.414 45.483 45.100 -0.052 0.000 0.851 206 G HN 0.365 nan 8.290 nan 0.000 0.500 207 V N -3.405 116.500 119.914 -0.015 0.000 3.199 207 V HA 0.710 4.831 4.120 0.000 0.000 0.331 207 V C 0.422 176.544 176.094 0.047 0.000 1.446 207 V CA -0.139 62.173 62.300 0.021 0.000 1.120 207 V CB 0.537 32.381 31.823 0.036 0.000 1.051 207 V HN 0.595 nan 8.190 nan 0.000 0.495 208 L N 3.218 124.469 121.223 0.046 0.000 2.312 208 L HA 0.871 5.212 4.340 0.000 0.000 0.281 208 L C 0.361 177.261 176.870 0.050 0.000 1.070 208 L CA 0.854 55.718 54.840 0.039 0.000 0.805 208 L CB 1.595 43.690 42.059 0.061 0.000 1.174 208 L HN 0.624 nan 8.230 nan 0.000 0.434 209 T N 1.474 116.052 114.554 0.041 0.000 2.888 209 T HA 0.777 5.127 4.350 0.000 0.000 0.288 209 T C -0.788 173.953 174.700 0.069 0.000 1.063 209 T CA -0.501 61.622 62.100 0.038 0.000 1.010 209 T CB 1.674 70.539 68.868 -0.005 0.000 1.214 209 T HN 0.652 nan 8.240 nan 0.000 0.533 210 Y N -1.079 119.152 120.300 -0.115 0.000 2.638 210 Y HA 0.820 5.370 4.550 0.000 0.000 0.335 210 Y C -1.914 173.876 175.900 -0.185 0.000 1.155 210 Y CA -1.279 56.714 58.100 -0.179 0.000 1.046 210 Y CB 1.101 39.445 38.460 -0.194 0.000 1.303 210 Y HN 0.776 nan 8.280 nan 0.000 0.460 211 N N 0.294 118.896 118.700 -0.163 0.000 2.264 211 N HA 0.319 5.059 4.740 0.000 0.000 0.288 211 N C -2.123 173.272 175.510 -0.193 0.000 1.094 211 N CA -1.141 51.767 53.050 -0.238 0.000 0.817 211 N CB 2.372 40.699 38.487 -0.267 0.000 1.604 211 N HN 0.660 nan 8.380 nan 0.000 0.473 212 E N 1.412 121.540 120.200 -0.120 0.000 2.200 212 E HA 0.303 4.653 4.350 0.000 0.000 0.283 212 E C -0.197 176.326 176.600 -0.128 0.000 1.015 212 E CA -0.354 55.973 56.400 -0.122 0.000 0.819 212 E CB 1.256 30.926 29.700 -0.051 0.000 1.081 212 E HN 0.354 nan 8.360 nan 0.000 0.397 213 M N 1.491 120.975 119.600 -0.194 0.000 2.240 213 M HA 0.022 4.502 4.480 0.000 0.000 0.333 213 M C 1.027 177.332 176.300 0.009 0.000 1.110 213 M CA 0.238 55.469 55.300 -0.115 0.000 1.173 213 M CB 0.849 33.324 32.600 -0.209 0.000 1.458 213 M HN 0.534 nan 8.290 nan 0.000 0.458 214 S N 0.969 116.713 115.700 0.073 0.000 2.355 214 S HA 0.096 4.566 4.470 0.000 0.000 0.216 214 S C 1.061 175.701 174.600 0.068 0.000 1.037 214 S CA 0.559 58.800 58.200 0.069 0.000 0.955 214 S CB -0.169 63.073 63.200 0.069 0.000 0.877 214 S HN 0.920 nan 8.310 nan 0.000 0.488 215 G N 1.467 110.295 108.800 0.047 0.000 2.624 215 G HA2 0.320 4.280 3.960 0.000 0.000 0.217 215 G HA3 0.320 4.280 3.960 0.000 0.000 0.217 215 G C -0.120 174.850 174.900 0.117 0.000 1.506 215 G CA -0.662 44.454 45.100 0.027 0.000 1.072 215 G HN 0.509 nan 8.290 nan 0.000 0.568 216 W N -2.124 119.277 121.300 0.167 0.000 2.332 216 W HA 0.662 5.322 4.660 0.000 0.000 0.351 216 W C -1.238 175.468 176.519 0.312 0.000 1.195 216 W CA -1.731 55.725 57.345 0.186 0.000 1.334 216 W CB 0.678 30.209 29.460 0.118 0.000 1.206 216 W HN 0.451 nan 8.180 nan 0.000 0.637 217 W N 1.883 123.469 121.300 0.476 0.000 3.363 217 W HA 0.465 5.125 4.660 0.000 0.000 0.306 217 W C -1.868 174.831 176.519 0.301 0.000 1.253 217 W CA -0.525 57.034 57.345 0.357 0.000 1.195 217 W CB 1.954 31.467 29.460 0.089 0.000 1.366 217 W HN 0.624 nan 8.180 nan 0.000 0.551 218 T N 4.050 118.132 114.554 -0.786 0.000 2.957 218 T HA 0.227 4.577 4.350 0.000 0.000 0.336 218 T C -1.172 172.933 174.700 -0.991 0.000 1.462 218 T CA -0.636 60.933 62.100 -0.885 0.000 1.073 218 T CB 0.849 69.549 68.868 -0.280 0.000 1.319 218 T HN 0.628 nan 8.240 nan 0.000 0.485 219 D N 1.947 121.890 120.400 -0.761 0.000 2.383 219 D HA 0.507 5.147 4.640 0.000 0.000 0.248 219 D C 0.157 176.340 176.300 -0.195 0.000 1.170 219 D CA -0.667 53.135 54.000 -0.330 0.000 0.977 219 D CB 1.694 42.459 40.800 -0.057 0.000 1.120 219 D HN 0.641 nan 8.370 nan 0.000 0.481 220 A N -0.007 122.741 122.820 -0.119 0.000 2.705 220 A HA 0.470 4.790 4.320 0.000 0.000 0.294 220 A C 0.909 178.418 177.584 -0.125 0.000 1.039 220 A CA -0.162 51.804 52.037 -0.118 0.000 1.005 220 A CB -0.018 18.916 19.000 -0.110 0.000 1.192 220 A HN 0.650 nan 8.150 nan 0.000 0.513 221 G N -0.070 108.664 108.800 -0.110 0.000 3.088 221 G HA2 0.359 4.319 3.960 0.000 0.000 0.217 221 G HA3 0.359 4.319 3.960 0.000 0.000 0.217 221 G C 0.619 175.413 174.900 -0.177 0.000 1.159 221 G CA 0.954 45.973 45.100 -0.135 0.000 0.760 221 G HN 0.734 nan 8.290 nan 0.000 0.550 222 T N -4.746 109.705 114.554 -0.171 0.000 2.901 222 T HA 0.393 4.744 4.350 0.000 0.000 0.293 222 T C 0.696 175.281 174.700 -0.193 0.000 1.084 222 T CA -0.557 61.420 62.100 -0.205 0.000 1.008 222 T CB 1.830 70.630 68.868 -0.113 0.000 1.170 222 T HN 0.109 nan 8.240 nan 0.000 0.509 223 H N -0.042 118.993 119.070 -0.058 0.000 2.319 223 H HA -0.050 4.506 4.556 0.000 0.000 0.299 223 H C 2.190 177.486 175.328 -0.055 0.000 1.092 223 H CA 1.990 58.006 56.048 -0.053 0.000 1.302 223 H CB -0.281 29.458 29.762 -0.039 0.000 1.373 223 H HN 0.340 nan 8.280 nan 0.000 0.497 224 V N 0.609 120.564 119.914 0.069 0.000 2.255 224 V HA -0.309 3.812 4.120 0.000 0.000 0.247 224 V C 2.529 178.608 176.094 -0.025 0.000 1.051 224 V CA 2.189 64.497 62.300 0.014 0.000 1.018 224 V CB -0.696 31.130 31.823 0.004 0.000 0.641 224 V HN 0.641 nan 8.190 nan 0.000 0.445 225 S N -0.004 115.671 115.700 -0.043 0.000 2.423 225 S HA -0.142 4.328 4.470 0.000 0.000 0.231 225 S C 1.900 176.444 174.600 -0.093 0.000 1.014 225 S CA 1.478 59.635 58.200 -0.071 0.000 0.965 225 S CB -0.501 62.656 63.200 -0.070 0.000 0.785 225 S HN 0.402 nan 8.310 nan 0.000 0.495 226 L N 1.378 122.553 121.223 -0.081 0.000 2.093 226 L HA 0.030 4.371 4.340 0.000 0.000 0.208 226 L C 2.588 179.414 176.870 -0.074 0.000 1.085 226 L CA 1.706 56.496 54.840 -0.083 0.000 0.755 226 L CB -0.860 41.156 42.059 -0.071 0.000 0.904 226 L HN 0.168 nan 8.230 nan 0.000 0.435 227 Q N -0.247 119.521 119.800 -0.053 0.000 2.046 227 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 227 Q C 2.420 178.362 176.000 -0.096 0.000 0.975 227 Q CA 1.617 57.384 55.803 -0.060 0.000 0.836 227 Q CB -0.423 28.292 28.738 -0.039 0.000 0.896 227 Q HN 0.544 nan 8.270 nan 0.000 0.428 228 R N 0.309 120.745 120.500 -0.106 0.000 2.083 228 R HA -0.142 4.198 4.340 0.000 0.000 0.237 228 R C 2.141 178.312 176.300 -0.215 0.000 1.137 228 R CA 1.414 57.424 56.100 -0.150 0.000 0.951 228 R CB -0.220 30.000 30.300 -0.133 0.000 0.851 228 R HN 0.217 nan 8.270 nan 0.000 0.434 229 A N 1.389 124.094 122.820 -0.192 0.000 1.917 229 A HA -0.213 4.107 4.320 0.000 0.000 0.219 229 A C 1.865 179.325 177.584 -0.207 0.000 1.182 229 A CA 1.782 53.690 52.037 -0.215 0.000 0.633 229 A CB -0.742 18.161 19.000 -0.161 0.000 0.819 229 A HN 0.498 nan 8.150 nan 0.000 0.448 230 N N 0.015 118.625 118.700 -0.150 0.000 2.188 230 N HA -0.121 4.619 4.740 0.000 0.000 0.184 230 N C 2.031 177.457 175.510 -0.140 0.000 1.018 230 N CA 1.265 54.243 53.050 -0.119 0.000 0.858 230 N CB -0.290 38.146 38.487 -0.085 0.000 0.989 230 N HN 0.507 nan 8.380 nan 0.000 0.426 231 A N 1.947 124.667 122.820 -0.167 0.000 1.845 231 A HA -0.093 4.228 4.320 0.000 0.000 0.215 231 A C 2.351 179.791 177.584 -0.240 0.000 1.195 231 A CA 1.010 52.943 52.037 -0.174 0.000 0.616 231 A CB -0.929 17.969 19.000 -0.170 0.000 0.832 231 A HN 0.168 nan 8.150 nan 0.000 0.443 232 L N -0.865 120.117 121.223 -0.402 0.000 2.127 232 L HA -0.209 4.131 4.340 0.000 0.000 0.211 232 L C 2.776 179.413 176.870 -0.389 0.000 1.089 232 L CA 1.135 55.564 54.840 -0.686 0.000 0.757 232 L CB -0.379 40.799 42.059 -1.469 0.000 0.899 232 L HN 0.456 nan 8.230 nan 0.000 0.434 233 A N -0.772 121.927 122.820 -0.202 0.000 2.251 233 A HA -0.058 4.262 4.320 0.000 0.000 0.209 233 A C 2.250 179.837 177.584 0.005 0.000 1.187 233 A CA 0.192 52.251 52.037 0.036 0.000 0.823 233 A CB -0.426 18.620 19.000 0.077 0.000 0.846 233 A HN 0.297 nan 8.150 nan 0.000 0.486 234 R N 0.629 121.095 120.500 -0.057 0.000 2.162 234 R HA -0.247 4.094 4.340 0.000 0.000 0.245 234 R C 0.410 176.676 176.300 -0.055 0.000 1.129 234 R CA 2.401 58.464 56.100 -0.062 0.000 0.940 234 R CB -0.284 29.975 30.300 -0.068 0.000 0.875 234 R HN 0.417 nan 8.270 nan 0.000 0.437 235 D N -0.088 120.296 120.400 -0.027 0.000 2.340 235 D HA 0.102 4.742 4.640 0.000 0.000 0.220 235 D C 0.265 176.542 176.300 -0.038 0.000 1.039 235 D CA 0.224 54.208 54.000 -0.027 0.000 0.866 235 D CB 0.024 40.823 40.800 -0.001 0.000 0.913 235 D HN 0.303 nan 8.370 nan 0.000 0.523 236 I N 1.638 122.182 120.570 -0.042 0.000 2.598 236 I HA -0.054 4.116 4.170 0.000 0.000 0.284 236 I C 0.530 176.502 176.117 -0.243 0.000 1.140 236 I CA 0.130 61.346 61.300 -0.139 0.000 1.420 236 I CB 0.168 38.084 38.000 -0.140 0.000 1.387 236 I HN -0.190 nan 8.210 nan 0.000 0.553 237 N N 6.259 124.797 118.700 -0.269 0.000 2.399 237 N HA 0.307 5.048 4.740 0.000 0.000 0.284 237 N C -0.371 174.972 175.510 -0.279 0.000 1.025 237 N CA -0.531 52.419 53.050 -0.168 0.000 0.885 237 N CB 1.003 39.466 38.487 -0.040 0.000 1.339 237 N HN 0.240 nan 8.380 nan 0.000 0.487 238 F N 1.727 121.540 119.950 -0.229 0.000 2.727 238 F HA 0.481 5.008 4.527 0.000 0.000 0.302 238 F C 1.601 177.326 175.800 -0.125 0.000 1.097 238 F CA 0.217 57.820 58.000 -0.662 0.000 1.330 238 F CB -0.390 37.789 39.000 -1.369 0.000 1.084 238 F HN 0.694 nan 8.300 nan 0.000 0.578 239 G N 1.008 109.944 108.800 0.226 0.000 2.707 239 G HA2 -0.255 3.706 3.960 0.000 0.000 0.686 239 G HA3 -0.255 3.706 3.960 0.000 0.000 0.686 239 G C 0.839 175.934 174.900 0.325 0.000 1.315 239 G CA -0.288 44.967 45.100 0.258 0.000 0.832 239 G HN 0.392 nan 8.290 nan 0.000 0.573 240 K N -0.117 120.428 120.400 0.242 0.000 2.286 240 K HA -0.204 4.116 4.320 0.000 0.000 0.203 240 K C 2.091 178.833 176.600 0.237 0.000 1.045 240 K CA 2.076 58.491 56.287 0.213 0.000 0.935 240 K CB -0.020 32.564 32.500 0.141 0.000 0.737 240 K HN 0.569 nan 8.250 nan 0.000 0.460 241 Q N 0.011 119.987 119.800 0.293 0.000 2.119 241 Q HA -0.046 4.295 4.340 0.000 0.000 0.201 241 Q C 1.085 177.229 176.000 0.240 0.000 0.972 241 Q CA 1.422 57.358 55.803 0.223 0.000 0.847 241 Q CB 0.040 28.938 28.738 0.266 0.000 0.903 241 Q HN 0.511 nan 8.270 nan 0.000 0.433 242 F N -0.682 119.479 119.950 0.353 0.000 2.731 242 F HA 0.162 4.689 4.527 0.000 0.000 0.298 242 F C 1.398 177.565 175.800 0.612 0.000 1.106 242 F CA -0.297 58.023 58.000 0.533 0.000 1.329 242 F CB 0.449 39.666 39.000 0.362 0.000 1.100 242 F HN 0.074 nan 8.300 nan 0.000 0.592 243 N N 0.190 119.249 118.700 0.598 0.000 2.392 243 N HA 0.154 4.894 4.740 0.000 0.000 0.177 243 N C 1.122 176.814 175.510 0.302 0.000 1.066 243 N CA 0.991 54.312 53.050 0.451 0.000 0.895 243 N CB -0.106 38.572 38.487 0.318 0.000 0.988 243 N HN 0.241 nan 8.380 nan 0.000 0.457 244 G N 1.389 110.343 108.800 0.256 0.000 2.877 244 G HA2 -0.184 3.777 3.960 0.000 0.000 0.279 244 G HA3 -0.184 3.777 3.960 0.000 0.000 0.279 244 G C -0.502 174.462 174.900 0.107 0.000 1.431 244 G CA 0.132 45.323 45.100 0.152 0.000 0.883 244 G HN 0.382 nan 8.290 nan 0.000 0.547 245 E N 0.000 120.240 120.200 0.067 0.000 2.725 245 E HA 0.000 4.350 4.350 0.000 0.000 0.291 245 E CA 0.000 56.425 56.400 0.042 0.000 0.976 245 E CB 0.000 29.728 29.700 0.047 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440