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 3bl5_1_B DATA FIRST_RESID 3 DATA SEQUENCE KEKAIVVFSG GQDSTTCLLW ALKEFEEVET VTFHYNQRHS QEVEVAKSIA DATA SEQUENCE EKLGVKNHLL DMSLLNQLAP NALTXXXXXX XXXXXXXXST FVPGRNLVFL DATA SEQUENCE SFASILAYQI GARHIITGVC EXXXXGYPDC RDEFVKSCNV TVNLAMEKPF DATA SEQUENCE VIHTPLMWLN KAETWKLADE LGALDFVKNN TLTCYNGIIA DGCGECPACH DATA SEQUENCE LRSKGYEEYM VMK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.680 176.600 0.134 0.000 0.988 3 K CA 0.000 56.303 56.287 0.027 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 4 E N 0.443 120.808 120.200 0.274 0.000 2.646 4 E HA 0.417 4.766 4.350 -0.002 0.000 0.181 4 E C -0.756 175.945 176.600 0.169 0.000 0.715 4 E CA -1.002 55.528 56.400 0.217 0.000 1.031 4 E CB 1.394 31.262 29.700 0.281 0.000 1.878 4 E HN -0.014 nan 8.360 nan 0.000 0.370 5 K N 0.460 120.921 120.400 0.102 0.000 2.185 5 K HA 0.629 4.948 4.320 -0.002 0.000 0.269 5 K C -1.591 174.960 176.600 -0.083 0.000 0.987 5 K CA -0.292 56.002 56.287 0.013 0.000 0.865 5 K CB 1.388 33.888 32.500 -0.001 0.000 1.090 5 K HN 0.478 nan 8.250 nan 0.000 0.450 6 A N 4.966 127.690 122.820 -0.160 0.000 2.393 6 A HA 0.572 4.891 4.320 -0.002 0.000 0.306 6 A C -1.146 176.363 177.584 -0.124 0.000 1.050 6 A CA -0.837 51.042 52.037 -0.263 0.000 0.724 6 A CB 0.945 19.544 19.000 -0.668 0.000 1.248 6 A HN 0.603 nan 8.150 nan 0.000 0.424 7 I N 2.896 123.411 120.570 -0.092 0.000 2.362 7 I HA 0.334 4.503 4.170 -0.002 0.000 0.289 7 I C -0.548 175.564 176.117 -0.008 0.000 0.994 7 I CA -0.464 60.799 61.300 -0.062 0.000 1.158 7 I CB 1.389 39.332 38.000 -0.095 0.000 1.315 7 I HN 0.312 nan 8.210 nan 0.000 0.451 8 V N 7.203 127.128 119.914 0.018 0.000 2.370 8 V HA 0.240 4.359 4.120 -0.002 0.000 0.283 8 V C 0.389 176.554 176.094 0.117 0.000 1.023 8 V CA -0.800 61.546 62.300 0.077 0.000 0.857 8 V CB 2.028 33.888 31.823 0.062 0.000 0.985 8 V HN 0.397 nan 8.190 nan 0.000 0.443 9 V N 6.669 126.675 119.914 0.153 0.000 2.377 9 V HA 0.076 4.195 4.120 -0.002 0.000 0.254 9 V C -0.090 176.164 176.094 0.266 0.000 1.060 9 V CA 0.342 62.761 62.300 0.199 0.000 1.068 9 V CB -0.546 31.446 31.823 0.282 0.000 1.113 9 V HN 0.615 nan 8.190 nan 0.000 0.484 10 F N 4.901 124.864 119.950 0.022 0.000 2.421 10 F HA 0.540 5.066 4.527 -0.002 0.000 0.337 10 F C 1.039 176.856 175.800 0.028 0.000 1.105 10 F CA -0.511 57.506 58.000 0.029 0.000 1.049 10 F CB 2.164 41.175 39.000 0.018 0.000 1.139 10 F HN 0.429 nan 8.300 nan 0.000 0.479 11 S N 2.005 117.445 115.700 -0.432 0.000 2.679 11 S HA 0.357 4.826 4.470 -0.002 0.000 0.258 11 S C 1.106 175.316 174.600 -0.650 0.000 1.068 11 S CA 0.296 58.227 58.200 -0.449 0.000 1.115 11 S CB 0.142 63.274 63.200 -0.113 0.000 1.078 11 S HN 1.730 nan 8.310 nan 0.000 0.603 12 G N 0.692 108.943 108.800 -0.916 0.000 2.175 12 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.244 12 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.244 12 G C 0.486 175.328 174.900 -0.096 0.000 0.982 12 G CA -0.095 44.747 45.100 -0.429 0.000 0.641 12 G HN 1.125 nan 8.290 nan 0.000 0.527 13 G N -1.179 107.585 108.800 -0.059 0.000 2.547 13 G HA2 0.509 4.468 3.960 -0.002 0.000 0.291 13 G HA3 0.509 4.468 3.960 -0.002 0.000 0.291 13 G C 0.769 175.654 174.900 -0.026 0.000 1.211 13 G CA 0.735 45.805 45.100 -0.051 0.000 0.950 13 G HN 0.383 nan 8.290 nan 0.000 0.504 14 Q N -0.847 118.890 119.800 -0.104 0.000 2.077 14 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 14 Q C 1.666 177.584 176.000 -0.137 0.000 0.989 14 Q CA 2.236 57.929 55.803 -0.184 0.000 0.853 14 Q CB -0.070 28.465 28.738 -0.339 0.000 0.907 14 Q HN 0.664 nan 8.270 nan 0.000 0.418 15 D N -0.261 120.076 120.400 -0.106 0.000 2.084 15 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 15 D C 2.140 178.451 176.300 0.019 0.000 0.985 15 D CA 1.776 55.735 54.000 -0.069 0.000 0.826 15 D CB -0.271 40.486 40.800 -0.073 0.000 0.978 15 D HN 0.362 nan 8.370 nan 0.000 0.456 16 S N 0.386 116.144 115.700 0.097 0.000 2.402 16 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 16 S C 2.076 176.839 174.600 0.271 0.000 1.021 16 S CA 1.347 59.680 58.200 0.222 0.000 0.974 16 S CB -0.717 62.682 63.200 0.332 0.000 0.800 16 S HN 0.136 nan 8.310 nan 0.000 0.484 17 T N 2.434 117.164 114.554 0.294 0.000 2.701 17 T HA -0.082 4.266 4.350 -0.002 0.000 0.263 17 T C 2.030 176.790 174.700 0.100 0.000 1.040 17 T CA 1.908 64.144 62.100 0.226 0.000 1.147 17 T CB -1.122 67.901 68.868 0.259 0.000 0.865 17 T HN 0.530 nan 8.240 nan 0.000 0.426 18 T N 1.468 116.064 114.554 0.069 0.000 2.759 18 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 18 T C 2.307 177.069 174.700 0.103 0.000 1.042 18 T CA 1.235 63.367 62.100 0.054 0.000 1.140 18 T CB -0.807 68.045 68.868 -0.028 0.000 0.864 18 T HN 0.444 nan 8.240 nan 0.000 0.455 19 C N 0.826 120.179 119.300 0.089 0.000 2.429 19 C HA 0.033 4.492 4.460 -0.002 0.000 0.277 19 C C 2.606 177.738 174.990 0.238 0.000 1.262 19 C CA 0.220 59.326 59.018 0.147 0.000 1.733 19 C CB -1.321 26.473 27.740 0.090 0.000 2.010 19 C HN 0.496 nan 8.230 nan 0.000 0.483 20 L N 0.740 122.012 121.223 0.083 0.000 2.027 20 L HA -0.063 4.275 4.340 -0.002 0.000 0.206 20 L C 2.315 179.191 176.870 0.009 0.000 1.074 20 L CA 1.812 56.639 54.840 -0.022 0.000 0.745 20 L CB -0.932 40.943 42.059 -0.308 0.000 0.898 20 L HN 0.295 nan 8.230 nan 0.000 0.433 21 L N -1.730 119.504 121.223 0.018 0.000 1.990 21 L HA -0.279 4.059 4.340 -0.002 0.000 0.213 21 L C 2.449 179.341 176.870 0.037 0.000 1.072 21 L CA 2.084 56.925 54.840 0.001 0.000 0.755 21 L CB -0.956 41.123 42.059 0.034 0.000 0.889 21 L HN 0.554 nan 8.230 nan 0.000 0.432 22 W N 0.915 122.189 121.300 -0.044 0.000 2.315 22 W HA -0.321 4.338 4.660 -0.003 0.000 0.323 22 W C 2.599 179.092 176.519 -0.043 0.000 1.233 22 W CA 2.245 59.565 57.345 -0.042 0.000 1.267 22 W CB -0.422 29.025 29.460 -0.022 0.000 1.160 22 W HN 0.134 nan 8.180 nan 0.000 0.474 23 A N 0.284 123.163 122.820 0.099 0.000 1.986 23 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 23 A C 2.122 179.624 177.584 -0.137 0.000 1.171 23 A CA 1.914 53.914 52.037 -0.062 0.000 0.640 23 A CB -1.147 18.029 19.000 0.293 0.000 0.811 23 A HN 0.485 nan 8.150 nan 0.000 0.451 24 L N -0.909 120.241 121.223 -0.121 0.000 2.131 24 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 24 L C 2.340 179.085 176.870 -0.209 0.000 1.092 24 L CA 1.284 56.049 54.840 -0.125 0.000 0.759 24 L CB -0.224 41.766 42.059 -0.116 0.000 0.903 24 L HN 0.257 nan 8.230 nan 0.000 0.435 25 K N -0.569 119.637 120.400 -0.323 0.000 2.243 25 K HA -0.033 4.285 4.320 -0.002 0.000 0.201 25 K C 1.873 178.158 176.600 -0.524 0.000 1.051 25 K CA 0.688 56.760 56.287 -0.359 0.000 0.970 25 K CB 0.048 32.349 32.500 -0.332 0.000 0.755 25 K HN 0.265 nan 8.250 nan 0.000 0.465 26 E N -0.182 119.513 120.200 -0.842 0.000 2.170 26 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 26 E C 0.248 176.110 176.600 -1.231 0.000 0.981 26 E CA 0.553 56.214 56.400 -1.232 0.000 0.830 26 E CB 0.147 28.624 29.700 -2.038 0.000 0.775 26 E HN 0.119 nan 8.360 nan 0.000 0.470 27 F N -0.021 119.716 119.950 -0.354 0.000 2.598 27 F HA 0.304 4.830 4.527 -0.002 0.000 0.327 27 F C 1.613 177.324 175.800 -0.148 0.000 1.057 27 F CA -0.997 56.869 58.000 -0.224 0.000 0.957 27 F CB 1.070 39.955 39.000 -0.191 0.000 1.278 27 F HN -0.342 nan 8.300 nan 0.000 0.484 28 E N 0.089 120.353 120.200 0.107 0.000 2.015 28 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 28 E C 0.081 176.704 176.600 0.038 0.000 0.991 28 E CA 1.138 57.562 56.400 0.040 0.000 0.802 28 E CB 0.076 29.799 29.700 0.038 0.000 0.759 28 E HN 0.466 nan 8.360 nan 0.000 0.447 29 E N 0.774 121.008 120.200 0.057 0.000 2.191 29 E HA 0.362 4.710 4.350 -0.002 0.000 0.278 29 E C -1.012 175.600 176.600 0.021 0.000 0.972 29 E CA -0.508 55.910 56.400 0.029 0.000 0.804 29 E CB 2.122 31.835 29.700 0.022 0.000 1.110 29 E HN -0.181 nan 8.360 nan 0.000 0.394 30 V N 3.966 123.885 119.914 0.007 0.000 2.532 30 V HA 0.241 4.359 4.120 -0.002 0.000 0.294 30 V C -0.373 175.720 176.094 -0.002 0.000 1.036 30 V CA -0.738 61.557 62.300 -0.007 0.000 0.876 30 V CB 1.758 33.581 31.823 -0.002 0.000 1.012 30 V HN 0.535 nan 8.190 nan 0.000 0.432 31 E N 2.181 122.383 120.200 0.004 0.000 2.235 31 E HA 0.730 5.079 4.350 -0.002 0.000 0.265 31 E C -0.495 176.125 176.600 0.033 0.000 0.940 31 E CA -0.743 55.687 56.400 0.049 0.000 0.819 31 E CB 2.736 32.499 29.700 0.105 0.000 1.206 31 E HN 0.733 nan 8.360 nan 0.000 0.409 32 T N -2.143 112.468 114.554 0.095 0.000 2.950 32 T HA 0.665 5.013 4.350 -0.002 0.000 0.288 32 T C -0.294 174.457 174.700 0.085 0.000 1.035 32 T CA -0.769 61.391 62.100 0.100 0.000 1.028 32 T CB 1.286 70.257 68.868 0.172 0.000 1.109 32 T HN 0.178 nan 8.240 nan 0.000 0.514 33 V N 0.996 120.913 119.914 0.006 0.000 2.638 33 V HA 0.646 4.765 4.120 -0.002 0.000 0.306 33 V C -0.348 175.575 176.094 -0.285 0.000 1.052 33 V CA -0.793 61.384 62.300 -0.205 0.000 0.885 33 V CB 1.969 33.551 31.823 -0.401 0.000 0.999 33 V HN 1.159 nan 8.190 nan 0.000 0.424 34 T N 4.624 118.964 114.554 -0.357 0.000 2.848 34 T HA 0.698 5.047 4.350 -0.002 0.000 0.285 34 T C -0.901 173.527 174.700 -0.452 0.000 0.995 34 T CA -0.187 61.720 62.100 -0.321 0.000 0.970 34 T CB 0.968 69.738 68.868 -0.164 0.000 0.976 34 T HN 0.302 nan 8.240 nan 0.000 0.441 35 F N 3.339 123.176 119.950 -0.190 0.000 2.420 35 F HA 0.547 5.072 4.527 -0.002 0.000 0.342 35 F C 0.800 176.421 175.800 -0.298 0.000 1.113 35 F CA -0.739 57.026 58.000 -0.393 0.000 1.059 35 F CB 1.012 39.529 39.000 -0.806 0.000 1.128 35 F HN 0.694 nan 8.300 nan 0.000 0.475 36 H N -0.615 118.348 119.070 -0.179 0.000 2.928 36 H HA 0.492 5.047 4.556 -0.001 0.000 0.371 36 H C -1.912 173.272 175.328 -0.241 0.000 1.186 36 H CA -1.193 54.740 56.048 -0.191 0.000 1.134 36 H CB 0.854 30.561 29.762 -0.091 0.000 1.824 36 H HN 0.477 nan 8.280 nan 0.000 0.554 37 Y N 1.536 121.893 120.300 0.095 0.000 2.827 37 Y HA 0.191 4.740 4.550 -0.003 0.000 0.373 37 Y C 0.393 176.373 175.900 0.133 0.000 1.198 37 Y CA -0.614 57.513 58.100 0.045 0.000 1.589 37 Y CB -0.564 37.923 38.460 0.044 0.000 1.682 37 Y HN 0.954 nan 8.280 nan 0.000 0.506 38 N N 1.934 120.858 118.700 0.373 0.000 2.725 38 N HA -0.221 4.518 4.740 -0.002 0.000 0.256 38 N C -0.847 174.860 175.510 0.328 0.000 1.087 38 N CA 0.659 53.945 53.050 0.394 0.000 0.690 38 N CB -0.937 37.688 38.487 0.230 0.000 0.891 38 N HN 0.685 nan 8.380 nan 0.000 0.553 39 Q N 0.316 120.283 119.800 0.277 0.000 3.214 39 Q HA 0.164 4.503 4.340 -0.002 0.000 0.277 39 Q C 0.484 176.337 176.000 -0.245 0.000 0.737 39 Q CA -0.673 55.111 55.803 -0.032 0.000 0.971 39 Q CB 0.397 29.042 28.738 -0.154 0.000 1.528 39 Q HN 0.289 nan 8.270 nan 0.000 0.375 40 R N 0.178 120.545 120.500 -0.221 0.000 2.170 40 R HA -0.176 4.163 4.340 -0.002 0.000 0.242 40 R C 1.572 177.823 176.300 -0.082 0.000 1.145 40 R CA 1.500 57.448 56.100 -0.252 0.000 0.984 40 R CB -0.454 29.761 30.300 -0.141 0.000 0.869 40 R HN 0.602 nan 8.270 nan 0.000 0.455 41 H N -0.838 118.173 119.070 -0.098 0.000 2.548 41 H HA 0.164 4.720 4.556 0.000 0.000 0.268 41 H C 0.474 175.778 175.328 -0.040 0.000 0.975 41 H CA 0.158 56.173 56.048 -0.056 0.000 1.195 41 H CB -0.371 29.372 29.762 -0.032 0.000 1.397 41 H HN -0.062 nan 8.280 nan 0.000 0.572 42 S N 1.755 117.186 115.700 -0.447 0.000 2.554 42 S HA -0.108 4.360 4.470 -0.002 0.000 0.290 42 S C 1.793 176.315 174.600 -0.131 0.000 1.309 42 S CA 0.098 58.124 58.200 -0.290 0.000 1.047 42 S CB 0.772 63.839 63.200 -0.221 0.000 0.828 42 S HN 0.669 nan 8.310 nan 0.000 0.509 43 Q N 3.154 122.904 119.800 -0.083 0.000 2.167 43 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 43 Q C 1.758 177.719 176.000 -0.065 0.000 0.970 43 Q CA 1.756 57.528 55.803 -0.052 0.000 0.855 43 Q CB -0.618 28.102 28.738 -0.031 0.000 0.911 43 Q HN 0.953 nan 8.270 nan 0.000 0.438 44 E N 0.780 120.937 120.200 -0.070 0.000 2.051 44 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 44 E C 2.060 178.590 176.600 -0.116 0.000 0.991 44 E CA 1.435 57.785 56.400 -0.084 0.000 0.799 44 E CB 0.086 29.749 29.700 -0.061 0.000 0.748 44 E HN 0.238 nan 8.360 nan 0.000 0.449 45 V N 0.631 120.479 119.914 -0.110 0.000 2.626 45 V HA -0.179 3.940 4.120 -0.002 0.000 0.252 45 V C 1.968 177.998 176.094 -0.106 0.000 1.067 45 V CA 2.247 64.474 62.300 -0.122 0.000 1.081 45 V CB -0.147 31.594 31.823 -0.136 0.000 0.686 45 V HN 0.190 nan 8.190 nan 0.000 0.468 46 E N -0.116 120.033 120.200 -0.085 0.000 2.021 46 E HA -0.106 4.243 4.350 -0.002 0.000 0.189 46 E C 2.121 178.695 176.600 -0.044 0.000 0.980 46 E CA 1.690 58.058 56.400 -0.054 0.000 0.803 46 E CB -0.666 29.012 29.700 -0.037 0.000 0.766 46 E HN 0.371 nan 8.360 nan 0.000 0.449 47 V N 0.739 120.621 119.914 -0.053 0.000 2.278 47 V HA -0.357 3.762 4.120 -0.002 0.000 0.251 47 V C 2.117 178.191 176.094 -0.034 0.000 1.062 47 V CA 2.688 64.962 62.300 -0.044 0.000 1.038 47 V CB -0.829 30.957 31.823 -0.062 0.000 0.646 47 V HN 0.409 nan 8.190 nan 0.000 0.447 48 A N -0.721 122.029 122.820 -0.117 0.000 1.892 48 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 48 A C 2.285 179.904 177.584 0.058 0.000 1.188 48 A CA 2.352 54.270 52.037 -0.199 0.000 0.631 48 A CB -0.667 18.040 19.000 -0.489 0.000 0.822 48 A HN 0.641 nan 8.150 nan 0.000 0.447 49 K N -0.504 119.906 120.400 0.017 0.000 2.097 49 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 49 K C 2.503 179.157 176.600 0.089 0.000 1.049 49 K CA 1.285 57.609 56.287 0.061 0.000 0.933 49 K CB -0.196 32.310 32.500 0.010 0.000 0.717 49 K HN 0.525 nan 8.250 nan 0.000 0.442 50 S N 1.699 117.441 115.700 0.070 0.000 2.349 50 S HA -0.165 4.304 4.470 -0.002 0.000 0.216 50 S C 1.988 176.669 174.600 0.135 0.000 1.033 50 S CA 1.156 59.402 58.200 0.076 0.000 1.021 50 S CB -0.307 62.920 63.200 0.045 0.000 0.968 50 S HN 0.317 nan 8.310 nan 0.000 0.426 51 I N 1.302 121.976 120.570 0.173 0.000 2.381 51 I HA -0.218 3.951 4.170 -0.002 0.000 0.255 51 I C 2.328 178.635 176.117 0.318 0.000 1.140 51 I CA 1.403 62.874 61.300 0.284 0.000 1.404 51 I CB -0.416 37.774 38.000 0.318 0.000 1.075 51 I HN 0.472 nan 8.210 nan 0.000 0.433 52 A N -0.059 122.942 122.820 0.301 0.000 1.854 52 A HA -0.172 4.146 4.320 -0.002 0.000 0.214 52 A C 2.218 179.868 177.584 0.109 0.000 1.192 52 A CA 1.349 53.505 52.037 0.199 0.000 0.611 52 A CB -0.612 18.535 19.000 0.243 0.000 0.832 52 A HN 0.402 nan 8.150 nan 0.000 0.442 53 E N 0.571 120.834 120.200 0.105 0.000 2.048 53 E HA -0.227 4.122 4.350 -0.002 0.000 0.202 53 E C 1.877 178.516 176.600 0.066 0.000 1.021 53 E CA 1.402 57.842 56.400 0.067 0.000 0.825 53 E CB -0.397 29.340 29.700 0.061 0.000 0.756 53 E HN 0.470 nan 8.360 nan 0.000 0.454 54 K N 0.237 120.703 120.400 0.110 0.000 2.207 54 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 54 K C 1.505 178.128 176.600 0.039 0.000 1.046 54 K CA 1.184 57.546 56.287 0.125 0.000 0.929 54 K CB -0.410 32.262 32.500 0.286 0.000 0.720 54 K HN 0.195 nan 8.250 nan 0.000 0.463 55 L N -3.323 117.907 121.223 0.011 0.000 3.083 55 L HA 0.476 4.815 4.340 -0.002 0.000 0.286 55 L C 0.510 177.347 176.870 -0.054 0.000 1.307 55 L CA -0.195 54.602 54.840 -0.072 0.000 0.897 55 L CB 0.844 42.802 42.059 -0.168 0.000 1.306 55 L HN 0.190 nan 8.230 nan 0.000 0.569 56 G N 0.644 109.429 108.800 -0.026 0.000 2.574 56 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.286 56 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.286 56 G C 0.253 175.144 174.900 -0.017 0.000 1.212 56 G CA 1.372 46.459 45.100 -0.022 0.000 0.979 56 G HN 2.096 nan 8.290 nan 0.000 0.557 57 V N -3.822 116.080 119.914 -0.019 0.000 3.673 57 V HA -0.114 4.005 4.120 -0.002 0.000 0.512 57 V C 0.308 176.410 176.094 0.013 0.000 0.682 57 V CA 1.726 64.021 62.300 -0.008 0.000 2.054 57 V CB -1.651 30.151 31.823 -0.035 0.000 2.469 57 V HN 1.461 nan 8.190 nan 0.000 0.511 58 K N 3.583 123.997 120.400 0.022 0.000 2.319 58 K HA 0.484 4.803 4.320 -0.002 0.000 0.265 58 K C 0.179 176.816 176.600 0.062 0.000 1.000 58 K CA 0.263 56.551 56.287 0.000 0.000 0.943 58 K CB 0.599 33.073 32.500 -0.043 0.000 0.950 58 K HN 0.980 nan 8.250 nan 0.000 0.485 59 N N 0.844 119.554 118.700 0.016 0.000 2.269 59 N HA 0.188 4.927 4.740 -0.002 0.000 0.304 59 N C -1.589 173.939 175.510 0.029 0.000 1.072 59 N CA -0.597 52.519 53.050 0.110 0.000 0.802 59 N CB 1.128 39.676 38.487 0.102 0.000 1.348 59 N HN 0.487 nan 8.380 nan 0.000 0.484 60 H N 2.445 121.492 119.070 -0.039 0.000 2.529 60 H HA 0.372 4.927 4.556 -0.002 0.000 0.348 60 H C -0.655 174.612 175.328 -0.102 0.000 1.079 60 H CA -0.801 55.209 56.048 -0.063 0.000 1.198 60 H CB 1.802 31.518 29.762 -0.077 0.000 1.521 60 H HN 0.273 nan 8.280 nan 0.000 0.514 61 L N 3.312 124.566 121.223 0.051 0.000 2.343 61 L HA 0.312 4.651 4.340 -0.002 0.000 0.275 61 L C -0.943 175.949 176.870 0.037 0.000 1.056 61 L CA -0.904 53.962 54.840 0.044 0.000 0.804 61 L CB 1.170 43.282 42.059 0.089 0.000 1.203 61 L HN 0.277 nan 8.230 nan 0.000 0.440 62 L N 2.785 123.980 121.223 -0.046 0.000 2.464 62 L HA 0.400 4.738 4.340 -0.002 0.000 0.266 62 L C -0.585 176.077 176.870 -0.348 0.000 0.965 62 L CA -0.304 54.485 54.840 -0.085 0.000 0.833 62 L CB 1.894 43.918 42.059 -0.058 0.000 1.296 62 L HN 0.393 nan 8.230 nan 0.000 0.405 63 D N 4.112 124.315 120.400 -0.329 0.000 2.249 63 D HA 0.289 4.928 4.640 -0.002 0.000 0.246 63 D C -0.160 176.002 176.300 -0.230 0.000 1.114 63 D CA -0.196 53.469 54.000 -0.558 0.000 0.854 63 D CB 1.193 41.881 40.800 -0.186 0.000 1.132 63 D HN 0.310 nan 8.370 nan 0.000 0.461 64 M N 2.714 122.147 119.600 -0.279 0.000 2.778 64 M HA 0.027 4.506 4.480 -0.002 0.000 0.359 64 M C 1.356 177.773 176.300 0.196 0.000 1.216 64 M CA -0.177 55.039 55.300 -0.141 0.000 0.935 64 M CB -0.283 32.077 32.600 -0.400 0.000 1.330 64 M HN 0.249 nan 8.290 nan 0.000 0.516 65 S N 0.284 116.092 115.700 0.180 0.000 2.461 65 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 65 S C 1.771 176.429 174.600 0.098 0.000 1.005 65 S CA 0.356 58.684 58.200 0.215 0.000 0.942 65 S CB -0.755 62.539 63.200 0.156 0.000 0.776 65 S HN 0.726 nan 8.310 nan 0.000 0.514 66 L N -0.521 120.747 121.223 0.074 0.000 2.191 66 L HA 0.079 4.417 4.340 -0.002 0.000 0.212 66 L C 2.271 179.155 176.870 0.025 0.000 1.103 66 L CA 1.089 55.958 54.840 0.049 0.000 0.769 66 L CB -0.682 41.416 42.059 0.064 0.000 0.908 66 L HN 0.243 nan 8.230 nan 0.000 0.438 67 L N 1.500 122.739 121.223 0.028 0.000 2.191 67 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 67 L C 2.076 178.916 176.870 -0.051 0.000 1.103 67 L CA 1.508 56.342 54.840 -0.010 0.000 0.769 67 L CB -1.020 41.056 42.059 0.029 0.000 0.908 67 L HN 0.400 nan 8.230 nan 0.000 0.438 68 N N -0.594 118.072 118.700 -0.058 0.000 2.571 68 N HA -0.117 4.621 4.740 -0.002 0.000 0.189 68 N C 1.496 176.965 175.510 -0.068 0.000 1.154 68 N CA 0.404 53.390 53.050 -0.106 0.000 0.907 68 N CB 0.042 38.447 38.487 -0.136 0.000 0.977 68 N HN 0.612 nan 8.380 nan 0.000 0.449 69 Q N 0.228 120.004 119.800 -0.041 0.000 2.167 69 Q HA 0.043 4.381 4.340 -0.002 0.000 0.202 69 Q C 1.624 177.600 176.000 -0.039 0.000 0.970 69 Q CA 0.771 56.557 55.803 -0.028 0.000 0.855 69 Q CB 0.031 28.761 28.738 -0.012 0.000 0.911 69 Q HN 0.375 nan 8.270 nan 0.000 0.438 70 L N 0.397 121.587 121.223 -0.054 0.000 2.610 70 L HA 0.086 4.425 4.340 -0.002 0.000 0.232 70 L C 0.813 177.636 176.870 -0.079 0.000 1.149 70 L CA -0.589 54.213 54.840 -0.065 0.000 0.872 70 L CB -0.321 41.689 42.059 -0.081 0.000 0.992 70 L HN 0.024 nan 8.230 nan 0.000 0.447 71 A N 0.374 123.143 122.820 -0.085 0.000 2.425 71 A HA 0.251 4.570 4.320 -0.002 0.000 0.249 71 A C -1.416 176.141 177.584 -0.046 0.000 1.084 71 A CA -1.045 50.943 52.037 -0.082 0.000 0.781 71 A CB 0.127 19.071 19.000 -0.092 0.000 1.019 71 A HN -0.035 nan 8.150 nan 0.000 0.490 72 P HA -0.207 nan 4.420 nan 0.000 0.215 72 P C 1.038 178.330 177.300 -0.014 0.000 1.163 72 P CA 1.758 64.852 63.100 -0.010 0.000 0.894 72 P CB 0.038 31.743 31.700 0.009 0.000 0.791 73 N N -0.594 118.095 118.700 -0.017 0.000 2.104 73 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 73 N C 1.699 177.198 175.510 -0.018 0.000 1.024 73 N CA 1.651 54.691 53.050 -0.017 0.000 0.853 73 N CB -0.935 37.541 38.487 -0.020 0.000 1.008 73 N HN 0.106 nan 8.380 nan 0.000 0.424 74 A N 0.990 123.795 122.820 -0.024 0.000 2.067 74 A HA 0.021 4.340 4.320 -0.002 0.000 0.219 74 A C 1.894 179.469 177.584 -0.017 0.000 1.158 74 A CA 0.576 52.600 52.037 -0.022 0.000 0.661 74 A CB -0.482 18.500 19.000 -0.029 0.000 0.801 74 A HN 0.217 nan 8.150 nan 0.000 0.452 75 L N 1.050 122.263 121.223 -0.017 0.000 2.718 75 L HA 0.127 4.466 4.340 -0.002 0.000 0.242 75 L C 0.259 177.123 176.870 -0.009 0.000 1.203 75 L CA 0.304 55.137 54.840 -0.013 0.000 1.011 75 L CB -0.814 41.237 42.059 -0.013 0.000 1.250 75 L HN 0.558 nan 8.230 nan 0.000 0.437 92 T N 1.297 115.868 114.554 0.029 0.000 3.040 92 T HA 0.328 4.677 4.350 -0.002 0.000 0.266 92 T C 0.199 174.905 174.700 0.010 0.000 1.005 92 T CA -0.167 61.929 62.100 -0.006 0.000 0.906 92 T CB -0.317 68.528 68.868 -0.038 0.000 1.082 92 T HN 0.477 nan 8.240 nan 0.000 0.531 93 F N 2.960 122.868 119.950 -0.069 0.000 2.495 93 F HA 0.534 5.059 4.527 -0.002 0.000 0.365 93 F C -0.618 175.143 175.800 -0.065 0.000 1.090 93 F CA -0.804 57.158 58.000 -0.062 0.000 1.235 93 F CB 0.764 39.734 39.000 -0.050 0.000 1.119 93 F HN -0.079 nan 8.300 nan 0.000 0.562 94 V N 8.466 127.777 119.914 -1.006 0.000 2.444 94 V HA 0.364 4.483 4.120 -0.002 0.000 0.294 94 V C -2.037 173.320 176.094 -1.227 0.000 1.022 94 V CA -1.680 60.136 62.300 -0.808 0.000 0.850 94 V CB 1.549 33.113 31.823 -0.430 0.000 0.992 94 V HN 0.690 nan 8.190 nan 0.000 0.426 95 P HA 0.193 nan 4.420 nan 0.000 0.274 95 P C 0.753 177.878 177.300 -0.291 0.000 1.231 95 P CA 0.632 63.461 63.100 -0.451 0.000 0.790 95 P CB 1.087 32.750 31.700 -0.062 0.000 0.951 96 G N 3.083 111.762 108.800 -0.203 0.000 2.321 96 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.287 96 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.287 96 G C 1.027 175.772 174.900 -0.257 0.000 1.018 96 G CA 0.744 45.697 45.100 -0.245 0.000 0.855 96 G HN 0.792 nan 8.290 nan 0.000 0.507 97 R N -0.759 119.553 120.500 -0.313 0.000 2.285 97 R HA 0.015 4.353 4.340 -0.002 0.000 0.213 97 R C 1.750 177.786 176.300 -0.440 0.000 1.068 97 R CA 1.063 56.957 56.100 -0.343 0.000 1.004 97 R CB -0.211 29.859 30.300 -0.384 0.000 0.873 97 R HN 0.302 nan 8.270 nan 0.000 0.467 98 N N 0.987 119.457 118.700 -0.385 0.000 2.446 98 N HA -0.008 4.731 4.740 -0.002 0.000 0.179 98 N C 1.440 176.948 175.510 -0.004 0.000 1.054 98 N CA 0.371 53.245 53.050 -0.293 0.000 0.905 98 N CB 0.147 38.494 38.487 -0.233 0.000 0.973 98 N HN 0.328 nan 8.380 nan 0.000 0.448 99 L N 0.258 121.478 121.223 -0.004 0.000 2.005 99 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 99 L C 1.996 178.939 176.870 0.121 0.000 1.072 99 L CA 0.928 55.896 54.840 0.214 0.000 0.744 99 L CB -0.243 41.886 42.059 0.116 0.000 0.895 99 L HN -0.078 nan 8.230 nan 0.000 0.433 100 V N -0.226 119.693 119.914 0.009 0.000 2.287 100 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 100 V C 2.327 178.350 176.094 -0.118 0.000 1.053 100 V CA 1.905 64.156 62.300 -0.082 0.000 1.027 100 V CB -0.823 30.861 31.823 -0.231 0.000 0.646 100 V HN 0.254 nan 8.190 nan 0.000 0.447 101 F N 0.124 119.803 119.950 -0.453 0.000 2.069 101 F HA -0.163 4.362 4.527 -0.002 0.000 0.298 101 F C 2.193 177.908 175.800 -0.141 0.000 1.113 101 F CA 1.400 59.046 58.000 -0.590 0.000 1.214 101 F CB -1.012 37.648 39.000 -0.565 0.000 0.978 101 F HN 0.040 nan 8.300 nan 0.000 0.474 102 L N -1.336 119.997 121.223 0.183 0.000 2.141 102 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 102 L C 2.431 179.376 176.870 0.125 0.000 1.094 102 L CA 1.046 55.976 54.840 0.150 0.000 0.763 102 L CB -0.794 41.337 42.059 0.120 0.000 0.908 102 L HN 0.055 nan 8.230 nan 0.000 0.437 103 S N -0.372 115.422 115.700 0.156 0.000 2.356 103 S HA -0.122 4.346 4.470 -0.002 0.000 0.223 103 S C 1.845 176.593 174.600 0.246 0.000 1.032 103 S CA 1.357 59.665 58.200 0.179 0.000 1.005 103 S CB -0.326 63.013 63.200 0.231 0.000 0.867 103 S HN 0.280 nan 8.310 nan 0.000 0.449 104 F N 1.644 121.590 119.950 -0.006 0.000 2.084 104 F HA -0.142 4.383 4.527 -0.003 0.000 0.296 104 F C 2.747 178.566 175.800 0.032 0.000 1.111 104 F CA 0.606 58.614 58.000 0.013 0.000 1.224 104 F CB -0.473 38.546 39.000 0.033 0.000 0.991 104 F HN 0.200 nan 8.300 nan 0.000 0.471 105 A N -0.488 122.519 122.820 0.311 0.000 1.997 105 A HA -0.234 4.084 4.320 -0.002 0.000 0.221 105 A C 2.181 179.740 177.584 -0.041 0.000 1.172 105 A CA 2.299 54.429 52.037 0.155 0.000 0.645 105 A CB -0.936 18.183 19.000 0.199 0.000 0.813 105 A HN 0.369 nan 8.150 nan 0.000 0.454 106 S N -0.587 115.056 115.700 -0.095 0.000 2.470 106 S HA 0.060 4.529 4.470 -0.002 0.000 0.225 106 S C 1.647 176.068 174.600 -0.298 0.000 1.006 106 S CA 0.664 58.657 58.200 -0.346 0.000 0.934 106 S CB -0.149 62.846 63.200 -0.341 0.000 0.778 106 S HN 0.491 nan 8.310 nan 0.000 0.517 107 I N 1.487 121.975 120.570 -0.136 0.000 2.353 107 I HA -0.028 4.141 4.170 -0.002 0.000 0.248 107 I C 2.130 178.210 176.117 -0.060 0.000 1.119 107 I CA 0.930 62.160 61.300 -0.117 0.000 1.417 107 I CB -1.077 36.807 38.000 -0.193 0.000 1.078 107 I HN 0.299 nan 8.210 nan 0.000 0.421 108 L N 1.025 122.197 121.223 -0.085 0.000 2.005 108 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 108 L C 2.781 179.603 176.870 -0.079 0.000 1.072 108 L CA 1.717 56.503 54.840 -0.091 0.000 0.744 108 L CB -0.339 41.637 42.059 -0.139 0.000 0.895 108 L HN 0.187 nan 8.230 nan 0.000 0.433 109 A N -0.716 122.023 122.820 -0.136 0.000 1.927 109 A HA -0.358 3.961 4.320 -0.002 0.000 0.220 109 A C 2.112 179.703 177.584 0.011 0.000 1.185 109 A CA 2.215 54.172 52.037 -0.134 0.000 0.639 109 A CB -1.240 17.582 19.000 -0.298 0.000 0.820 109 A HN 0.655 nan 8.150 nan 0.000 0.451 110 Y N 0.594 120.850 120.300 -0.074 0.000 2.070 110 Y HA -0.300 4.248 4.550 -0.002 0.000 0.280 110 Y C 2.730 178.674 175.900 0.072 0.000 1.148 110 Y CA 2.486 60.680 58.100 0.157 0.000 1.125 110 Y CB -0.322 38.239 38.460 0.168 0.000 0.975 110 Y HN 0.384 nan 8.280 nan 0.000 0.492 111 Q N -0.218 119.769 119.800 0.311 0.000 2.030 111 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 111 Q C 2.321 178.356 176.000 0.058 0.000 0.986 111 Q CA 1.891 57.805 55.803 0.184 0.000 0.843 111 Q CB -0.920 27.891 28.738 0.122 0.000 0.904 111 Q HN 0.591 nan 8.270 nan 0.000 0.420 112 I N 0.467 121.053 120.570 0.027 0.000 3.241 112 I HA -0.047 4.121 4.170 -0.002 0.000 0.280 112 I C 0.880 176.993 176.117 -0.007 0.000 1.320 112 I CA 1.283 62.589 61.300 0.010 0.000 1.413 112 I CB -0.492 37.489 38.000 -0.032 0.000 1.060 112 I HN 0.469 nan 8.210 nan 0.000 0.500 113 G N 0.256 109.041 108.800 -0.025 0.000 2.143 113 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.248 113 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.248 113 G C 0.468 175.354 174.900 -0.023 0.000 0.991 113 G CA 0.182 45.254 45.100 -0.046 0.000 0.689 113 G HN 0.860 nan 8.290 nan 0.000 0.522 114 A N -0.630 122.188 122.820 -0.003 0.000 2.316 114 A HA 0.838 5.156 4.320 -0.002 0.000 0.284 114 A C 1.131 178.742 177.584 0.045 0.000 1.115 114 A CA 0.534 52.561 52.037 -0.016 0.000 0.812 114 A CB 0.780 19.748 19.000 -0.053 0.000 1.064 114 A HN 0.506 nan 8.150 nan 0.000 0.489 115 R N -0.117 120.330 120.500 -0.088 0.000 2.250 115 R HA 0.070 4.408 4.340 -0.002 0.000 0.194 115 R C -0.435 175.695 176.300 -0.284 0.000 0.927 115 R CA 0.142 56.155 56.100 -0.145 0.000 1.052 115 R CB 0.087 30.138 30.300 -0.415 0.000 1.055 115 R HN 0.869 nan 8.270 nan 0.000 0.537 116 H N 0.546 119.625 119.070 0.015 0.000 2.458 116 H HA 0.318 4.872 4.556 -0.002 0.000 0.330 116 H C -0.463 174.849 175.328 -0.026 0.000 1.111 116 H CA -0.375 55.669 56.048 -0.006 0.000 1.245 116 H CB 1.641 31.137 29.762 -0.443 0.000 1.456 116 H HN 0.064 nan 8.280 nan 0.000 0.488 117 I N 4.863 125.556 120.570 0.206 0.000 2.466 117 I HA 0.136 4.305 4.170 -0.002 0.000 0.279 117 I C -0.509 175.728 176.117 0.200 0.000 1.033 117 I CA -0.654 60.714 61.300 0.113 0.000 1.123 117 I CB 0.820 38.837 38.000 0.029 0.000 1.237 117 I HN 0.218 nan 8.210 nan 0.000 0.460 118 I N 4.732 125.411 120.570 0.182 0.000 2.396 118 I HA 0.428 4.596 4.170 -0.002 0.000 0.292 118 I C 0.546 176.752 176.117 0.149 0.000 0.999 118 I CA 0.080 61.511 61.300 0.219 0.000 1.310 118 I CB 1.641 39.812 38.000 0.284 0.000 1.404 118 I HN 0.459 nan 8.210 nan 0.000 0.496 119 T N 2.769 117.388 114.554 0.108 0.000 2.956 119 T HA 0.551 4.900 4.350 -0.002 0.000 0.312 119 T C 0.676 175.390 174.700 0.024 0.000 1.151 119 T CA -0.417 61.735 62.100 0.087 0.000 1.024 119 T CB 1.321 70.241 68.868 0.087 0.000 1.140 119 T HN 0.725 nan 8.240 nan 0.000 0.473 120 G N 2.196 111.013 108.800 0.028 0.000 2.985 120 G HA2 0.309 4.267 3.960 -0.002 0.000 0.209 120 G HA3 0.309 4.267 3.960 -0.002 0.000 0.209 120 G C 0.811 175.675 174.900 -0.061 0.000 1.165 120 G CA 0.441 45.526 45.100 -0.025 0.000 0.776 120 G HN 1.186 nan 8.290 nan 0.000 0.541 121 V N -1.052 118.831 119.914 -0.051 0.000 3.230 121 V HA 0.382 4.501 4.120 -0.002 0.000 0.302 121 V C 0.368 176.387 176.094 -0.125 0.000 1.158 121 V CA -0.920 61.336 62.300 -0.073 0.000 1.279 121 V CB 0.211 32.011 31.823 -0.038 0.000 0.983 121 V HN 0.922 nan 8.190 nan 0.000 0.506 122 C N 3.163 122.388 119.300 -0.126 0.000 3.101 122 C HA 0.503 4.961 4.460 -0.002 0.000 0.401 122 C C -0.376 174.541 174.990 -0.122 0.000 1.075 122 C CA -0.281 58.630 59.018 -0.179 0.000 1.281 122 C CB -0.613 27.020 27.740 -0.180 0.000 1.667 122 C HN 1.436 nan 8.230 nan 0.000 0.517 129 Y N 3.094 123.375 120.300 -0.030 0.000 2.319 129 Y HA 0.373 4.922 4.550 -0.002 0.000 0.328 129 Y C -0.882 174.983 175.900 -0.058 0.000 1.133 129 Y CA -1.668 56.408 58.100 -0.041 0.000 1.265 129 Y CB 1.334 39.769 38.460 -0.041 0.000 1.218 129 Y HN 0.164 nan 8.280 nan 0.000 0.508 130 P HA -0.172 nan 4.420 nan 0.000 0.218 130 P C 0.387 177.627 177.300 -0.100 0.000 1.149 130 P CA 1.633 64.725 63.100 -0.013 0.000 0.817 130 P CB 0.275 31.951 31.700 -0.040 0.000 0.785 131 D N -1.340 118.918 120.400 -0.236 0.000 2.352 131 D HA 0.008 4.647 4.640 -0.002 0.000 0.236 131 D C 0.699 176.890 176.300 -0.181 0.000 1.148 131 D CA -0.279 53.328 54.000 -0.655 0.000 0.844 131 D CB -1.143 39.146 40.800 -0.852 0.000 0.933 131 D HN 0.122 nan 8.370 nan 0.000 0.507 132 C N -0.122 119.180 119.300 0.002 0.000 3.642 132 C HA 0.282 4.741 4.460 -0.002 0.000 0.305 132 C C 0.879 175.902 174.990 0.055 0.000 1.492 132 C CA -0.580 58.461 59.018 0.038 0.000 1.809 132 C CB -0.087 27.644 27.740 -0.015 0.000 2.639 132 C HN 0.189 nan 8.230 nan 0.000 0.672 133 R N 1.480 122.040 120.500 0.101 0.000 2.582 133 R HA 0.133 4.472 4.340 -0.002 0.000 0.271 133 R C 0.904 177.258 176.300 0.091 0.000 1.078 133 R CA 0.030 56.180 56.100 0.083 0.000 1.127 133 R CB 0.592 30.957 30.300 0.108 0.000 1.038 133 R HN 0.238 nan 8.270 nan 0.000 0.500 134 D N 1.736 122.144 120.400 0.013 0.000 2.149 134 D HA -0.197 4.442 4.640 -0.002 0.000 0.198 134 D C 1.293 177.633 176.300 0.067 0.000 0.990 134 D CA 1.759 55.755 54.000 -0.006 0.000 0.839 134 D CB 0.387 41.191 40.800 0.007 0.000 0.948 134 D HN 0.682 nan 8.370 nan 0.000 0.460 135 E N -0.769 119.500 120.200 0.115 0.000 2.208 135 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 135 E C 1.937 178.583 176.600 0.078 0.000 0.988 135 E CA 0.413 56.871 56.400 0.097 0.000 0.828 135 E CB -0.624 29.142 29.700 0.110 0.000 0.763 135 E HN 0.442 nan 8.360 nan 0.000 0.478 136 F N 2.530 122.493 119.950 0.021 0.000 2.163 136 F HA -0.089 4.437 4.527 -0.002 0.000 0.297 136 F C 1.978 177.782 175.800 0.008 0.000 1.094 136 F CA 0.944 58.952 58.000 0.014 0.000 1.290 136 F CB -0.209 38.796 39.000 0.008 0.000 1.017 136 F HN -0.185 nan 8.300 nan 0.000 0.483 137 V N 1.100 120.819 119.914 -0.324 0.000 2.490 137 V HA -0.273 3.846 4.120 -0.002 0.000 0.250 137 V C 2.386 178.294 176.094 -0.309 0.000 1.061 137 V CA 2.043 64.103 62.300 -0.400 0.000 1.064 137 V CB -0.812 30.927 31.823 -0.140 0.000 0.670 137 V HN 0.298 nan 8.190 nan 0.000 0.461 138 K N 0.063 120.356 120.400 -0.179 0.000 2.031 138 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 138 K C 2.543 179.069 176.600 -0.123 0.000 1.049 138 K CA 1.555 57.779 56.287 -0.104 0.000 0.939 138 K CB -0.402 32.082 32.500 -0.027 0.000 0.717 138 K HN 0.416 nan 8.250 nan 0.000 0.438 139 S N 0.927 116.542 115.700 -0.142 0.000 2.368 139 S HA -0.200 4.269 4.470 -0.002 0.000 0.225 139 S C 2.258 176.762 174.600 -0.161 0.000 1.030 139 S CA 1.370 59.508 58.200 -0.105 0.000 0.999 139 S CB -0.470 62.702 63.200 -0.046 0.000 0.844 139 S HN 0.473 nan 8.310 nan 0.000 0.459 140 C N 1.667 120.750 119.300 -0.362 0.000 2.432 140 C HA -0.048 4.410 4.460 -0.002 0.000 0.277 140 C C 2.598 177.491 174.990 -0.162 0.000 1.249 140 C CA 1.486 60.295 59.018 -0.348 0.000 1.725 140 C CB -2.195 25.111 27.740 -0.722 0.000 2.028 140 C HN 0.846 nan 8.230 nan 0.000 0.477 141 N N -0.489 118.122 118.700 -0.149 0.000 2.104 141 N HA -0.144 4.594 4.740 -0.002 0.000 0.190 141 N C 1.623 177.133 175.510 0.001 0.000 1.024 141 N CA 1.770 54.792 53.050 -0.048 0.000 0.853 141 N CB 0.048 38.506 38.487 -0.048 0.000 1.008 141 N HN 0.408 nan 8.380 nan 0.000 0.424 142 V N 0.355 120.256 119.914 -0.021 0.000 2.343 142 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 142 V C 2.228 178.333 176.094 0.019 0.000 1.051 142 V CA 1.912 64.215 62.300 0.004 0.000 1.036 142 V CB -0.860 30.961 31.823 -0.004 0.000 0.654 142 V HN 0.440 nan 8.190 nan 0.000 0.451 143 T N 0.890 115.448 114.554 0.007 0.000 2.708 143 T HA -0.180 4.168 4.350 -0.002 0.000 0.266 143 T C 1.994 176.726 174.700 0.054 0.000 1.037 143 T CA 1.979 64.094 62.100 0.025 0.000 1.146 143 T CB -0.384 68.495 68.868 0.017 0.000 0.865 143 T HN 0.504 nan 8.240 nan 0.000 0.435 144 V N 1.475 121.430 119.914 0.067 0.000 2.332 144 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 144 V C 2.112 178.339 176.094 0.222 0.000 1.055 144 V CA 1.963 64.339 62.300 0.127 0.000 1.038 144 V CB -1.129 30.756 31.823 0.104 0.000 0.651 144 V HN 0.258 nan 8.190 nan 0.000 0.450 145 N N 0.971 119.792 118.700 0.201 0.000 2.094 145 N HA -0.100 4.638 4.740 -0.002 0.000 0.191 145 N C 1.696 177.248 175.510 0.069 0.000 1.023 145 N CA 2.133 55.264 53.050 0.135 0.000 0.857 145 N CB -0.602 37.923 38.487 0.064 0.000 1.013 145 N HN 0.534 nan 8.380 nan 0.000 0.426 146 L N -0.343 120.914 121.223 0.056 0.000 2.179 146 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 146 L C 2.211 179.105 176.870 0.041 0.000 1.096 146 L CA 0.681 55.542 54.840 0.035 0.000 0.779 146 L CB -0.384 41.691 42.059 0.027 0.000 0.922 146 L HN 0.153 nan 8.230 nan 0.000 0.443 147 A N -0.283 122.571 122.820 0.058 0.000 1.972 147 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 147 A C 2.021 179.631 177.584 0.044 0.000 1.169 147 A CA 1.635 53.699 52.037 0.045 0.000 0.635 147 A CB -0.230 18.800 19.000 0.049 0.000 0.810 147 A HN 0.451 nan 8.150 nan 0.000 0.446 148 M N -2.076 117.583 119.600 0.098 0.000 2.347 148 M HA 0.205 4.684 4.480 -0.002 0.000 0.324 148 M C -0.312 176.057 176.300 0.114 0.000 1.028 148 M CA 0.007 55.377 55.300 0.116 0.000 0.988 148 M CB 0.656 33.410 32.600 0.257 0.000 1.528 148 M HN 0.348 nan 8.290 nan 0.000 0.550 149 E N 1.852 122.077 120.200 0.042 0.000 2.297 149 E HA -0.172 4.176 4.350 -0.002 0.000 0.228 149 E C -0.781 175.764 176.600 -0.092 0.000 1.213 149 E CA 0.654 57.048 56.400 -0.010 0.000 0.712 149 E CB -0.491 29.216 29.700 0.011 0.000 1.202 149 E HN 0.221 nan 8.360 nan 0.000 0.376 150 K N -0.407 119.850 120.400 -0.237 0.000 2.468 150 K HA 0.311 4.630 4.320 -0.002 0.000 0.252 150 K C -2.614 173.614 176.600 -0.620 0.000 0.932 150 K CA -2.183 53.763 56.287 -0.570 0.000 0.794 150 K CB 1.743 33.562 32.500 -1.135 0.000 1.241 150 K HN -0.250 nan 8.250 nan 0.000 0.428 151 P HA 0.120 nan 4.420 nan 0.000 0.249 151 P C -0.552 176.619 177.300 -0.215 0.000 1.686 151 P CA -0.016 62.930 63.100 -0.256 0.000 0.873 151 P CB -0.585 31.017 31.700 -0.164 0.000 1.828 152 F N -0.215 119.709 119.950 -0.043 0.000 2.595 152 F HA 0.076 4.602 4.527 -0.002 0.000 0.359 152 F C 1.086 176.856 175.800 -0.050 0.000 1.147 152 F CA -0.121 57.842 58.000 -0.061 0.000 1.341 152 F CB 0.505 39.491 39.000 -0.024 0.000 1.104 152 F HN -0.195 nan 8.300 nan 0.000 0.603 153 V N 4.862 124.884 119.914 0.179 0.000 2.482 153 V HA 0.328 4.447 4.120 -0.002 0.000 0.295 153 V C -0.131 175.992 176.094 0.048 0.000 1.026 153 V CA -0.726 61.625 62.300 0.084 0.000 0.856 153 V CB 1.600 33.538 31.823 0.192 0.000 1.001 153 V HN 0.489 nan 8.190 nan 0.000 0.424 154 I N 4.832 125.372 120.570 -0.050 0.000 2.331 154 I HA 0.421 4.590 4.170 -0.002 0.000 0.292 154 I C -0.177 175.865 176.117 -0.125 0.000 0.998 154 I CA -0.414 60.875 61.300 -0.018 0.000 1.267 154 I CB 0.768 38.751 38.000 -0.028 0.000 1.386 154 I HN 0.563 nan 8.210 nan 0.000 0.476 155 H N 4.577 123.713 119.070 0.110 0.000 2.504 155 H HA 0.273 4.828 4.556 -0.002 0.000 0.322 155 H C -0.117 175.182 175.328 -0.048 0.000 1.055 155 H CA -0.380 55.716 56.048 0.080 0.000 1.231 155 H CB 1.781 31.676 29.762 0.221 0.000 1.417 155 H HN 0.533 nan 8.280 nan 0.000 0.472 156 T N 0.499 115.030 114.554 -0.038 0.000 3.427 156 T HA 0.135 4.483 4.350 -0.002 0.000 0.306 156 T C -1.754 172.793 174.700 -0.255 0.000 1.733 156 T CA -1.710 60.306 62.100 -0.141 0.000 1.599 156 T CB 0.767 69.537 68.868 -0.164 0.000 0.964 156 T HN 0.347 nan 8.240 nan 0.000 0.701 157 P HA -0.071 nan 4.420 nan 0.000 0.223 157 P C 0.871 177.951 177.300 -0.367 0.000 1.140 157 P CA 0.730 63.491 63.100 -0.564 0.000 0.783 157 P CB 0.164 31.125 31.700 -1.231 0.000 0.759 158 L N -2.750 118.300 121.223 -0.288 0.000 2.766 158 L HA 0.245 4.584 4.340 -0.002 0.000 0.242 158 L C 2.367 179.093 176.870 -0.239 0.000 1.136 158 L CA -0.248 54.465 54.840 -0.211 0.000 0.933 158 L CB -0.446 41.511 42.059 -0.170 0.000 1.241 158 L HN -0.142 nan 8.230 nan 0.000 0.522 159 M N 0.613 119.983 119.600 -0.383 0.000 2.116 159 M HA -0.224 4.254 4.480 -0.002 0.000 0.255 159 M C 1.001 176.850 176.300 -0.750 0.000 1.075 159 M CA 2.455 57.343 55.300 -0.688 0.000 1.087 159 M CB -0.309 31.670 32.600 -1.035 0.000 1.340 159 M HN 0.294 nan 8.290 nan 0.000 0.402 160 W N -0.285 121.000 121.300 -0.025 0.000 2.966 160 W HA 0.425 5.084 4.660 -0.002 0.000 0.406 160 W C -0.738 175.777 176.519 -0.007 0.000 1.027 160 W CA -0.843 56.497 57.345 -0.009 0.000 1.930 160 W CB 0.069 29.526 29.460 -0.005 0.000 1.144 160 W HN -0.062 nan 8.180 nan 0.000 0.626 161 L N 2.035 123.317 121.223 0.099 0.000 2.325 161 L HA 0.403 4.742 4.340 -0.002 0.000 0.278 161 L C 0.226 177.125 176.870 0.048 0.000 1.023 161 L CA -1.051 53.831 54.840 0.069 0.000 0.811 161 L CB 1.105 43.171 42.059 0.012 0.000 1.249 161 L HN -0.029 nan 8.230 nan 0.000 0.431 162 N N 0.668 119.408 118.700 0.067 0.000 2.491 162 N HA 0.206 4.944 4.740 -0.002 0.000 0.279 162 N C 0.452 176.000 175.510 0.063 0.000 1.236 162 N CA -0.820 52.271 53.050 0.068 0.000 0.982 162 N CB 0.791 39.332 38.487 0.091 0.000 1.194 162 N HN 0.340 nan 8.380 nan 0.000 0.582 163 K N -0.095 120.355 120.400 0.083 0.000 2.015 163 K HA -0.143 4.175 4.320 -0.002 0.000 0.216 163 K C 1.838 178.569 176.600 0.218 0.000 1.052 163 K CA 2.236 58.587 56.287 0.107 0.000 0.937 163 K CB -1.044 31.558 32.500 0.169 0.000 0.719 163 K HN 0.673 nan 8.250 nan 0.000 0.446 164 A N 0.565 123.553 122.820 0.280 0.000 1.978 164 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 164 A C 1.898 179.597 177.584 0.192 0.000 1.170 164 A CA 2.015 54.254 52.037 0.337 0.000 0.636 164 A CB -0.529 18.624 19.000 0.255 0.000 0.810 164 A HN 0.539 nan 8.150 nan 0.000 0.448 165 E N -1.040 119.230 120.200 0.117 0.000 2.216 165 E HA -0.080 4.268 4.350 -0.002 0.000 0.192 165 E C 1.917 178.507 176.600 -0.016 0.000 0.988 165 E CA 1.263 57.694 56.400 0.052 0.000 0.834 165 E CB -0.213 29.525 29.700 0.065 0.000 0.772 165 E HN 0.600 nan 8.360 nan 0.000 0.479 166 T N 0.268 114.805 114.554 -0.029 0.000 2.777 166 T HA -0.156 4.193 4.350 -0.002 0.000 0.266 166 T C 1.279 175.885 174.700 -0.156 0.000 1.040 166 T CA 1.030 63.059 62.100 -0.119 0.000 1.141 166 T CB -0.301 68.454 68.868 -0.189 0.000 0.868 166 T HN 0.311 nan 8.240 nan 0.000 0.444 167 W N 1.672 122.877 121.300 -0.158 0.000 2.352 167 W HA -0.093 4.566 4.660 -0.002 0.000 0.322 167 W C 2.618 178.826 176.519 -0.518 0.000 1.208 167 W CA 1.086 58.282 57.345 -0.249 0.000 1.286 167 W CB -0.428 28.883 29.460 -0.248 0.000 1.167 167 W HN 0.091 nan 8.180 nan 0.000 0.469 168 K N 0.627 120.632 120.400 -0.658 0.000 2.127 168 K HA -0.293 4.025 4.320 -0.002 0.000 0.212 168 K C 1.805 178.298 176.600 -0.179 0.000 1.050 168 K CA 2.151 58.026 56.287 -0.687 0.000 0.929 168 K CB -1.051 31.294 32.500 -0.259 0.000 0.715 168 K HN 0.136 nan 8.250 nan 0.000 0.457 169 L N 0.197 121.367 121.223 -0.088 0.000 1.988 169 L HA 0.033 4.371 4.340 -0.002 0.000 0.207 169 L C 2.239 179.128 176.870 0.031 0.000 1.071 169 L CA 2.388 57.228 54.840 -0.001 0.000 0.744 169 L CB -1.409 40.648 42.059 -0.003 0.000 0.893 169 L HN 0.268 nan 8.230 nan 0.000 0.433 170 A N -0.574 122.258 122.820 0.019 0.000 1.903 170 A HA -0.358 3.961 4.320 -0.002 0.000 0.219 170 A C 2.153 179.800 177.584 0.106 0.000 1.191 170 A CA 2.319 54.399 52.037 0.071 0.000 0.638 170 A CB -1.310 17.736 19.000 0.076 0.000 0.823 170 A HN 0.625 nan 8.150 nan 0.000 0.451 171 D N -0.651 119.812 120.400 0.104 0.000 2.178 171 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 171 D C 1.889 178.259 176.300 0.117 0.000 0.980 171 D CA 1.499 55.586 54.000 0.144 0.000 0.842 171 D CB -0.214 40.697 40.800 0.185 0.000 0.948 171 D HN 0.670 nan 8.370 nan 0.000 0.472 172 E N -0.688 119.566 120.200 0.090 0.000 2.274 172 E HA -0.036 4.313 4.350 -0.002 0.000 0.194 172 E C 1.834 178.475 176.600 0.068 0.000 0.996 172 E CA 0.247 56.697 56.400 0.083 0.000 0.840 172 E CB 0.130 29.877 29.700 0.079 0.000 0.772 172 E HN 0.370 nan 8.360 nan 0.000 0.491 173 L N -0.408 120.858 121.223 0.071 0.000 2.558 173 L HA 0.140 4.479 4.340 -0.002 0.000 0.225 173 L C 1.230 178.123 176.870 0.039 0.000 1.128 173 L CA 0.265 55.134 54.840 0.048 0.000 0.868 173 L CB 0.181 42.276 42.059 0.061 0.000 1.006 173 L HN 0.249 nan 8.230 nan 0.000 0.454 174 G N 0.263 109.103 108.800 0.066 0.000 2.176 174 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.252 174 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.252 174 G C 0.515 175.464 174.900 0.081 0.000 1.024 174 G CA 0.296 45.437 45.100 0.068 0.000 0.755 174 G HN 0.465 nan 8.290 nan 0.000 0.507 175 A N -0.935 121.954 122.820 0.114 0.000 2.589 175 A HA 0.663 4.981 4.320 -0.002 0.000 0.283 175 A C 1.790 179.528 177.584 0.257 0.000 1.187 175 A CA 0.976 53.114 52.037 0.168 0.000 0.957 175 A CB 0.090 19.167 19.000 0.127 0.000 1.175 175 A HN 1.132 nan 8.150 nan 0.000 0.532 176 L N 0.506 121.876 121.223 0.246 0.000 1.963 176 L HA -0.260 4.079 4.340 -0.002 0.000 0.220 176 L C 1.826 178.907 176.870 0.352 0.000 1.076 176 L CA 2.803 57.843 54.840 0.335 0.000 0.772 176 L CB -0.351 41.910 42.059 0.337 0.000 0.892 176 L HN 0.497 nan 8.230 nan 0.000 0.435 177 D N -1.290 119.277 120.400 0.279 0.000 2.144 177 D HA -0.232 4.407 4.640 -0.002 0.000 0.199 177 D C 2.032 178.461 176.300 0.215 0.000 0.984 177 D CA 1.649 55.784 54.000 0.226 0.000 0.834 177 D CB -0.262 40.644 40.800 0.177 0.000 0.955 177 D HN 0.416 nan 8.370 nan 0.000 0.465 178 F N 2.338 122.350 119.950 0.104 0.000 2.043 178 F HA -0.269 4.256 4.527 -0.002 0.000 0.297 178 F C 2.334 178.186 175.800 0.086 0.000 1.121 178 F CA 1.272 59.319 58.000 0.078 0.000 1.199 178 F CB -0.595 38.441 39.000 0.060 0.000 0.968 178 F HN -0.257 nan 8.300 nan 0.000 0.478 179 V N 0.901 120.927 119.914 0.186 0.000 2.252 179 V HA -0.389 3.730 4.120 -0.002 0.000 0.249 179 V C 2.513 178.616 176.094 0.015 0.000 1.056 179 V CA 2.506 64.832 62.300 0.044 0.000 1.022 179 V CB -0.889 30.994 31.823 0.100 0.000 0.641 179 V HN 0.401 nan 8.190 nan 0.000 0.445 180 K N 0.011 120.528 120.400 0.194 0.000 2.074 180 K HA -0.248 4.071 4.320 -0.002 0.000 0.209 180 K C 1.883 178.511 176.600 0.045 0.000 1.048 180 K CA 2.164 58.590 56.287 0.232 0.000 0.926 180 K CB -0.141 32.492 32.500 0.222 0.000 0.713 180 K HN 0.502 nan 8.250 nan 0.000 0.444 181 N N 0.144 118.827 118.700 -0.027 0.000 2.336 181 N HA -0.045 4.694 4.740 -0.002 0.000 0.177 181 N C 1.002 176.430 175.510 -0.136 0.000 1.018 181 N CA 1.306 54.312 53.050 -0.073 0.000 0.878 181 N CB -0.213 38.239 38.487 -0.058 0.000 0.997 181 N HN 0.369 nan 8.380 nan 0.000 0.433 182 N N -0.191 118.349 118.700 -0.267 0.000 2.409 182 N HA -0.031 4.708 4.740 -0.002 0.000 0.174 182 N C 0.356 175.750 175.510 -0.194 0.000 1.037 182 N CA 0.423 53.299 53.050 -0.290 0.000 0.898 182 N CB 0.039 38.189 38.487 -0.561 0.000 1.010 182 N HN 0.170 nan 8.380 nan 0.000 0.445 183 T N -0.238 114.213 114.554 -0.171 0.000 2.900 183 T HA 0.244 4.593 4.350 -0.002 0.000 0.307 183 T C -0.176 174.474 174.700 -0.083 0.000 1.065 183 T CA -0.631 61.412 62.100 -0.095 0.000 1.105 183 T CB 1.118 69.938 68.868 -0.079 0.000 0.979 183 T HN -0.058 nan 8.240 nan 0.000 0.544 184 L N 2.401 123.577 121.223 -0.079 0.000 2.294 184 L HA 0.540 4.879 4.340 -0.002 0.000 0.283 184 L C 0.553 177.367 176.870 -0.093 0.000 1.015 184 L CA 0.244 55.037 54.840 -0.078 0.000 0.831 184 L CB 1.095 43.110 42.059 -0.074 0.000 1.217 184 L HN 0.968 nan 8.230 nan 0.000 0.420 185 T N 2.463 116.953 114.554 -0.106 0.000 3.058 185 T HA 0.057 4.406 4.350 -0.002 0.000 0.247 185 T C 0.697 175.251 174.700 -0.243 0.000 0.987 185 T CA 0.474 62.480 62.100 -0.158 0.000 1.062 185 T CB -0.052 68.738 68.868 -0.130 0.000 1.048 185 T HN 0.694 nan 8.240 nan 0.000 0.468 186 C N 2.381 121.579 119.300 -0.171 0.000 2.674 186 C HA -0.042 4.417 4.460 -0.002 0.000 0.405 186 C C 1.113 176.018 174.990 -0.142 0.000 1.285 186 C CA -0.035 58.883 59.018 -0.167 0.000 1.845 186 C CB -0.863 26.838 27.740 -0.065 0.000 2.689 186 C HN 0.566 nan 8.230 nan 0.000 0.643 187 Y N 2.954 123.240 120.300 -0.023 0.000 2.470 187 Y HA 0.205 4.754 4.550 -0.003 0.000 0.302 187 Y C 0.982 176.871 175.900 -0.018 0.000 1.194 187 Y CA 0.418 58.506 58.100 -0.020 0.000 1.271 187 Y CB -0.584 37.863 38.460 -0.023 0.000 1.092 187 Y HN 0.703 nan 8.280 nan 0.000 0.513 188 N N -1.404 117.358 118.700 0.104 0.000 2.628 188 N HA 0.279 5.018 4.740 -0.002 0.000 0.299 188 N C 1.088 176.616 175.510 0.030 0.000 1.834 188 N CA 0.352 53.439 53.050 0.062 0.000 0.871 188 N CB 0.917 39.432 38.487 0.048 0.000 1.377 188 N HN 0.149 nan 8.380 nan 0.000 0.493 189 G N 0.428 109.243 108.800 0.023 0.000 2.230 189 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.270 189 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.270 189 G C 0.131 175.026 174.900 -0.007 0.000 0.987 189 G CA 0.327 45.429 45.100 0.003 0.000 0.664 189 G HN 0.470 nan 8.290 nan 0.000 0.539 190 I N 2.494 123.060 120.570 -0.007 0.000 2.406 190 I HA 0.161 4.330 4.170 -0.002 0.000 0.293 190 I C 1.011 177.113 176.117 -0.026 0.000 1.101 190 I CA -0.832 60.460 61.300 -0.013 0.000 1.334 190 I CB 0.229 38.225 38.000 -0.007 0.000 1.421 190 I HN -0.052 nan 8.210 nan 0.000 0.513 191 I N 5.385 125.938 120.570 -0.029 0.000 2.993 191 I HA 0.048 4.216 4.170 -0.002 0.000 0.286 191 I C 1.372 177.467 176.117 -0.037 0.000 1.215 191 I CA 0.697 61.973 61.300 -0.040 0.000 1.393 191 I CB -0.256 37.718 38.000 -0.043 0.000 1.371 191 I HN 0.935 nan 8.210 nan 0.000 0.602 192 A N 5.237 128.033 122.820 -0.041 0.000 5.382 192 A HA -0.271 4.048 4.320 -0.002 0.000 0.307 192 A C 0.374 177.949 177.584 -0.015 0.000 1.937 192 A CA 1.351 53.372 52.037 -0.026 0.000 0.715 192 A CB -1.836 17.144 19.000 -0.032 0.000 1.293 192 A HN 0.715 nan 8.150 nan 0.000 0.374 193 D N 2.057 122.446 120.400 -0.019 0.000 2.541 193 D HA 0.442 5.081 4.640 -0.002 0.000 0.231 193 D C 1.034 177.328 176.300 -0.010 0.000 1.163 193 D CA 1.054 55.047 54.000 -0.013 0.000 1.077 193 D CB -0.786 39.997 40.800 -0.028 0.000 1.110 193 D HN 0.944 nan 8.370 nan 0.000 0.499 194 G N 0.661 109.452 108.800 -0.015 0.000 2.224 194 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.357 194 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.357 194 G C 1.752 176.649 174.900 -0.004 0.000 1.436 194 G CA 0.443 45.533 45.100 -0.017 0.000 1.070 194 G HN 0.611 nan 8.290 nan 0.000 0.556 195 C N -1.581 117.716 119.300 -0.004 0.000 2.392 195 C HA 0.174 4.633 4.460 -0.002 0.000 0.276 195 C C 2.398 177.396 174.990 0.013 0.000 1.212 195 C CA 0.509 59.530 59.018 0.004 0.000 1.791 195 C CB -1.580 26.162 27.740 0.003 0.000 2.063 195 C HN 2.358 nan 8.230 nan 0.000 0.481 196 G N 0.208 109.015 108.800 0.011 0.000 2.147 196 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.244 196 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.244 196 G C 0.301 175.240 174.900 0.066 0.000 1.005 196 G CA 0.853 45.992 45.100 0.065 0.000 0.713 196 G HN 0.656 nan 8.290 nan 0.000 0.515 197 E N -1.106 119.044 120.200 -0.082 0.000 2.756 197 E HA 0.253 4.602 4.350 -0.002 0.000 0.192 197 E C 2.232 178.557 176.600 -0.458 0.000 1.022 197 E CA 0.577 56.877 56.400 -0.167 0.000 1.224 197 E CB -0.382 29.293 29.700 -0.041 0.000 1.252 197 E HN 0.985 nan 8.360 nan 0.000 0.494 198 C N 1.437 120.613 119.300 -0.207 0.000 2.867 198 C HA 0.025 4.484 4.460 -0.002 0.000 0.385 198 C C -1.089 173.789 174.990 -0.187 0.000 1.270 198 C CA -0.924 58.046 59.018 -0.080 0.000 2.000 198 C CB -0.087 27.761 27.740 0.180 0.000 2.664 198 C HN 0.260 nan 8.230 nan 0.000 0.730 199 P HA -0.034 nan 4.420 nan 0.000 0.213 199 P C 2.000 179.324 177.300 0.039 0.000 1.170 199 P CA 2.953 66.109 63.100 0.093 0.000 0.893 199 P CB -0.349 31.485 31.700 0.224 0.000 0.784 200 A N -0.459 122.323 122.820 -0.063 0.000 1.882 200 A HA -0.361 3.957 4.320 -0.002 0.000 0.220 200 A C 2.482 179.991 177.584 -0.125 0.000 1.253 200 A CA 2.647 54.507 52.037 -0.295 0.000 0.664 200 A CB -1.977 16.473 19.000 -0.917 0.000 0.838 200 A HN 0.250 nan 8.150 nan 0.000 0.460 201 C N -1.769 117.456 119.300 -0.126 0.000 2.393 201 C HA -0.173 4.285 4.460 -0.002 0.000 0.276 201 C C 2.535 177.601 174.990 0.126 0.000 1.215 201 C CA 1.246 60.254 59.018 -0.018 0.000 1.743 201 C CB -1.997 25.717 27.740 -0.043 0.000 2.044 201 C HN 0.748 nan 8.230 nan 0.000 0.464 202 H N -0.586 118.511 119.070 0.045 0.000 2.319 202 H HA -0.197 4.358 4.556 -0.002 0.000 0.299 202 H C 2.133 177.509 175.328 0.081 0.000 1.092 202 H CA 1.488 57.573 56.048 0.062 0.000 1.302 202 H CB -0.235 29.564 29.762 0.061 0.000 1.373 202 H HN 0.293 nan 8.280 nan 0.000 0.497 203 L N 1.288 122.636 121.223 0.208 0.000 2.046 203 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 203 L C 2.481 179.465 176.870 0.190 0.000 1.077 203 L CA 1.571 56.507 54.840 0.161 0.000 0.747 203 L CB -0.542 41.584 42.059 0.111 0.000 0.896 203 L HN 0.095 nan 8.230 nan 0.000 0.432 204 R N -0.884 119.726 120.500 0.183 0.000 2.075 204 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 204 R C 2.388 178.947 176.300 0.430 0.000 1.126 204 R CA 1.573 57.849 56.100 0.292 0.000 0.963 204 R CB -0.284 30.128 30.300 0.187 0.000 0.858 204 R HN 0.637 nan 8.270 nan 0.000 0.435 205 S N 0.463 116.325 115.700 0.271 0.000 2.355 205 S HA -0.166 4.303 4.470 -0.002 0.000 0.222 205 S C 2.008 176.726 174.600 0.196 0.000 1.031 205 S CA 1.233 59.560 58.200 0.211 0.000 0.993 205 S CB -0.338 62.951 63.200 0.148 0.000 0.859 205 S HN 0.411 nan 8.310 nan 0.000 0.453 206 K N 1.555 122.057 120.400 0.171 0.000 2.147 206 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 206 K C 2.166 178.860 176.600 0.157 0.000 1.049 206 K CA 1.251 57.613 56.287 0.125 0.000 0.936 206 K CB -0.857 31.703 32.500 0.100 0.000 0.722 206 K HN 0.502 nan 8.250 nan 0.000 0.446 207 G N -0.002 108.955 108.800 0.261 0.000 2.404 207 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.215 207 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.215 207 G C 1.335 176.377 174.900 0.236 0.000 1.174 207 G CA 0.732 46.039 45.100 0.347 0.000 0.780 207 G HN 0.395 nan 8.290 nan 0.000 0.537 208 Y N 1.601 121.827 120.300 -0.123 0.000 2.097 208 Y HA -0.148 4.401 4.550 -0.002 0.000 0.282 208 Y C 2.874 178.582 175.900 -0.319 0.000 1.152 208 Y CA 2.188 59.797 58.100 -0.818 0.000 1.136 208 Y CB 0.000 37.901 38.460 -0.933 0.000 0.975 208 Y HN 0.156 nan 8.280 nan 0.000 0.498 209 E N 0.299 120.437 120.200 -0.103 0.000 2.110 209 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 209 E C 2.159 178.681 176.600 -0.129 0.000 0.988 209 E CA 1.440 57.767 56.400 -0.122 0.000 0.804 209 E CB -0.365 29.331 29.700 -0.006 0.000 0.745 209 E HN 0.680 nan 8.360 nan 0.000 0.458 210 E N -0.308 119.868 120.200 -0.039 0.000 2.110 210 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 210 E C 1.944 178.541 176.600 -0.005 0.000 0.988 210 E CA 0.690 57.091 56.400 0.002 0.000 0.804 210 E CB -0.102 29.641 29.700 0.071 0.000 0.745 210 E HN 0.217 nan 8.360 nan 0.000 0.458 211 Y N 0.374 120.583 120.300 -0.152 0.000 2.314 211 Y HA -0.134 4.415 4.550 -0.002 0.000 0.293 211 Y C 1.956 177.721 175.900 -0.225 0.000 1.129 211 Y CA 1.212 59.219 58.100 -0.155 0.000 1.201 211 Y CB -0.016 38.346 38.460 -0.163 0.000 0.999 211 Y HN 0.037 nan 8.280 nan 0.000 0.541 212 M N -0.134 119.144 119.600 -0.537 0.000 2.175 212 M HA -0.104 4.374 4.480 -0.002 0.000 0.264 212 M C 2.336 178.416 176.300 -0.366 0.000 1.063 212 M CA 1.673 56.637 55.300 -0.561 0.000 1.119 212 M CB -1.530 30.777 32.600 -0.488 0.000 1.377 212 M HN 0.340 nan 8.290 nan 0.000 0.415 213 V N -0.497 119.269 119.914 -0.246 0.000 2.515 213 V HA -0.172 3.947 4.120 -0.002 0.000 0.250 213 V C 1.949 177.949 176.094 -0.157 0.000 1.058 213 V CA 1.502 63.706 62.300 -0.160 0.000 1.064 213 V CB -1.329 30.436 31.823 -0.098 0.000 0.675 213 V HN 0.625 nan 8.190 nan 0.000 0.461 214 M N 1.050 120.541 119.600 -0.181 0.000 2.608 214 M HA 0.283 4.761 4.480 -0.002 0.000 0.224 214 M C 0.844 177.013 176.300 -0.218 0.000 1.204 214 M CA -0.164 55.053 55.300 -0.139 0.000 0.984 214 M CB -0.723 31.845 32.600 -0.054 0.000 1.691 214 M HN 0.509 nan 8.290 nan 0.000 0.469 215 K N 0.000 120.221 120.400 -0.298 0.000 2.780 215 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 215 K CA 0.000 56.102 56.287 -0.309 0.000 0.838 215 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543