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 2duq_1_A DATA FIRST_RESID 53 DATA SEQUENCE HLKREHSLIK PYQGVGSSSM PLWDFQGSTI LTSQYVRLTP DERSKEGSIW DATA SEQUENCE NHQPCFLKDW EMHVHFKVHG TGKKNLHGDG IALWYTRDRL VPGPVFGSKD DATA SEQUENCE NFHGLAIFLD TYPNDETTER VFPYISVMVN NGSLSYDHSK DGRWTELAGc DATA SEQUENCE TADFRNRDHD TFLAVRYSRG RLTVMTDLED KNEWKNcIDI TGVRLPTGYY DATA SEQUENCE FGASAGTGDL SDNHDIISMK LFQLMVEHTX XXXXIDWTKI EPSVNFLKS 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 53 H HA 0.000 nan 4.556 nan 0.000 0.296 53 H C 0.000 175.500 175.328 0.286 0.000 0.993 53 H CA 0.000 56.169 56.048 0.201 0.000 1.023 53 H CB 0.000 29.868 29.762 0.176 0.000 1.292 54 L N 2.974 124.419 121.223 0.370 0.000 2.540 54 L HA 0.092 4.432 4.340 0.000 0.000 0.276 54 L C 0.323 177.203 176.870 0.017 0.000 1.212 54 L CA 0.624 55.490 54.840 0.042 0.000 0.893 54 L CB 0.439 42.503 42.059 0.009 0.000 1.138 54 L HN -0.094 nan 8.230 nan 0.000 0.491 55 K N 5.219 125.585 120.400 -0.057 0.000 2.300 55 K HA 0.132 4.452 4.320 0.000 0.000 0.264 55 K C 0.717 177.289 176.600 -0.048 0.000 1.083 55 K CA -0.429 55.859 56.287 0.000 0.000 0.958 55 K CB 1.202 33.761 32.500 0.098 0.000 1.318 55 K HN 0.535 nan 8.250 nan 0.000 0.448 56 R N 2.803 123.281 120.500 -0.037 0.000 2.120 56 R HA -0.144 4.196 4.340 0.000 0.000 0.234 56 R C 1.606 177.892 176.300 -0.023 0.000 1.123 56 R CA 1.798 57.890 56.100 -0.014 0.000 0.975 56 R CB 0.109 30.415 30.300 0.010 0.000 0.866 56 R HN 0.591 nan 8.270 nan 0.000 0.446 57 E N -0.844 119.278 120.200 -0.131 0.000 2.418 57 E HA -0.180 4.170 4.350 0.000 0.000 0.197 57 E C 0.110 176.504 176.600 -0.343 0.000 1.026 57 E CA 1.048 57.311 56.400 -0.228 0.000 0.862 57 E CB -0.165 29.351 29.700 -0.306 0.000 0.799 57 E HN 0.525 nan 8.360 nan 0.000 0.518 58 H N 0.282 119.336 119.070 -0.027 0.000 2.486 58 H HA 0.440 4.996 4.556 0.000 0.000 0.284 58 H C -0.297 175.091 175.328 0.101 0.000 1.103 58 H CA -0.288 55.724 56.048 -0.060 0.000 1.089 58 H CB 0.647 30.370 29.762 -0.065 0.000 1.603 58 H HN -0.024 nan 8.280 nan 0.000 0.557 59 S N 0.947 116.830 115.700 0.305 0.000 2.600 59 S HA 0.464 4.934 4.470 0.000 0.000 0.300 59 S C -0.551 174.431 174.600 0.636 0.000 1.087 59 S CA -0.716 57.704 58.200 0.366 0.000 0.965 59 S CB 2.588 65.849 63.200 0.102 0.000 1.089 59 S HN 0.196 nan 8.310 nan 0.000 0.496 60 L N 2.983 124.388 121.223 0.303 0.000 2.318 60 L HA 0.689 5.029 4.340 0.000 0.000 0.277 60 L C -1.679 175.303 176.870 0.186 0.000 1.008 60 L CA -0.108 54.770 54.840 0.064 0.000 0.846 60 L CB 0.147 41.791 42.059 -0.692 0.000 1.220 60 L HN 0.627 nan 8.230 nan 0.000 0.423 61 I N 4.035 124.793 120.570 0.313 0.000 2.619 61 I HA 0.385 4.555 4.170 0.000 0.000 0.292 61 I C -0.458 175.774 176.117 0.191 0.000 1.100 61 I CA -0.981 60.468 61.300 0.250 0.000 1.043 61 I CB 2.129 40.227 38.000 0.163 0.000 1.239 61 I HN 0.448 nan 8.210 nan 0.000 0.420 62 K N 5.557 125.950 120.400 -0.011 0.000 2.350 62 K HA 0.289 4.609 4.320 0.000 0.000 0.279 62 K C -2.194 174.341 176.600 -0.108 0.000 1.027 62 K CA -1.234 54.883 56.287 -0.284 0.000 0.969 62 K CB 0.200 32.506 32.500 -0.324 0.000 0.954 62 K HN 0.352 nan 8.250 nan 0.000 0.474 63 P HA 0.057 nan 4.420 nan 0.000 0.282 63 P C -1.009 176.252 177.300 -0.065 0.000 1.262 63 P CA -0.215 62.772 63.100 -0.188 0.000 0.773 63 P CB 0.315 31.956 31.700 -0.099 0.000 0.879 64 Y N 0.620 120.939 120.300 0.032 0.000 2.717 64 Y HA -0.054 4.496 4.550 0.000 0.000 0.330 64 Y C 1.712 177.663 175.900 0.085 0.000 1.217 64 Y CA -0.395 57.747 58.100 0.070 0.000 1.506 64 Y CB 0.364 38.865 38.460 0.067 0.000 1.268 64 Y HN 0.424 nan 8.280 nan 0.000 0.561 65 Q N 2.545 122.518 119.800 0.289 0.000 2.271 65 Q HA 0.216 4.556 4.340 0.000 0.000 0.273 65 Q C 1.006 177.106 176.000 0.166 0.000 1.051 65 Q CA 0.929 56.841 55.803 0.182 0.000 0.901 65 Q CB 0.263 29.091 28.738 0.150 0.000 1.174 65 Q HN 1.035 nan 8.270 nan 0.000 0.385 66 G N 2.446 111.311 108.800 0.109 0.000 2.176 66 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 66 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 66 G C -0.162 174.787 174.900 0.081 0.000 0.979 66 G CA 0.039 45.191 45.100 0.087 0.000 0.641 66 G HN 0.575 nan 8.290 nan 0.000 0.530 67 V N 1.165 121.137 119.914 0.097 0.000 2.353 67 V HA 0.582 4.702 4.120 0.000 0.000 0.264 67 V C 1.547 177.657 176.094 0.027 0.000 1.049 67 V CA 0.914 63.251 62.300 0.061 0.000 0.896 67 V CB 0.398 32.284 31.823 0.104 0.000 1.025 67 V HN 1.889 nan 8.190 nan 0.000 0.475 68 G N 3.960 112.766 108.800 0.009 0.000 2.136 68 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 68 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 68 G C 0.132 175.036 174.900 0.007 0.000 0.989 68 G CA 0.436 45.536 45.100 -0.000 0.000 0.682 68 G HN 1.389 nan 8.290 nan 0.000 0.522 69 S N -2.068 113.642 115.700 0.017 0.000 2.656 69 S HA 0.755 5.225 4.470 0.000 0.000 0.273 69 S C 0.980 175.593 174.600 0.022 0.000 1.168 69 S CA 0.720 58.931 58.200 0.018 0.000 0.817 69 S CB 1.204 64.417 63.200 0.021 0.000 1.146 69 S HN 1.511 nan 8.310 nan 0.000 0.475 70 S N 0.417 116.128 115.700 0.020 0.000 2.593 70 S HA 0.245 4.716 4.470 0.000 0.000 0.217 70 S C 0.568 175.182 174.600 0.023 0.000 0.966 70 S CA -0.202 58.010 58.200 0.020 0.000 0.914 70 S CB -0.571 62.639 63.200 0.016 0.000 0.776 70 S HN 0.634 nan 8.310 nan 0.000 0.523 71 S N 2.414 118.130 115.700 0.027 0.000 2.593 71 S HA 0.351 4.821 4.470 0.000 0.000 0.269 71 S C 0.012 174.626 174.600 0.023 0.000 1.334 71 S CA -0.514 57.701 58.200 0.026 0.000 1.015 71 S CB 0.333 63.552 63.200 0.032 0.000 0.912 71 S HN 0.579 nan 8.310 nan 0.000 0.541 72 M N 3.974 123.579 119.600 0.008 0.000 2.356 72 M HA 0.206 4.686 4.480 0.000 0.000 0.348 72 M C -2.585 173.683 176.300 -0.054 0.000 1.595 72 M CA -1.521 53.765 55.300 -0.023 0.000 1.095 72 M CB -0.202 32.380 32.600 -0.030 0.000 1.963 72 M HN 0.173 nan 8.290 nan 0.000 0.459 73 P HA 0.150 nan 4.420 nan 0.000 0.274 73 P C -0.225 176.910 177.300 -0.275 0.000 1.231 73 P CA -0.108 62.985 63.100 -0.012 0.000 0.790 73 P CB 0.603 32.370 31.700 0.111 0.000 0.951 74 L N -0.962 120.159 121.223 -0.171 0.000 2.640 74 L HA 0.282 4.622 4.340 0.000 0.000 0.230 74 L C -0.134 176.360 176.870 -0.627 0.000 1.123 74 L CA 0.155 54.686 54.840 -0.515 0.000 0.900 74 L CB -0.100 41.802 42.059 -0.263 0.000 1.146 74 L HN 0.385 nan 8.230 nan 0.000 0.484 75 W N -0.709 120.518 121.300 -0.120 0.000 2.936 75 W HA 0.401 5.061 4.660 0.000 0.000 0.338 75 W C -0.656 175.675 176.519 -0.315 0.000 1.121 75 W CA -0.687 56.516 57.345 -0.237 0.000 1.209 75 W CB 1.198 30.355 29.460 -0.504 0.000 1.420 75 W HN -0.251 nan 8.180 nan 0.000 0.516 76 D N 1.556 121.926 120.400 -0.050 0.000 2.168 76 D HA 0.398 5.038 4.640 0.000 0.000 0.246 76 D C -1.125 175.062 176.300 -0.189 0.000 1.050 76 D CA -0.292 53.696 54.000 -0.020 0.000 0.857 76 D CB 1.540 42.389 40.800 0.083 0.000 1.169 76 D HN 0.008 nan 8.370 nan 0.000 0.453 77 F N 1.384 121.431 119.950 0.161 0.000 2.444 77 F HA 0.275 4.802 4.527 0.000 0.000 0.342 77 F C 0.659 176.528 175.800 0.115 0.000 1.121 77 F CA -0.664 57.411 58.000 0.124 0.000 0.997 77 F CB 1.730 40.773 39.000 0.072 0.000 1.130 77 F HN -0.025 nan 8.300 nan 0.000 0.454 78 Q N 2.117 122.071 119.800 0.257 0.000 2.421 78 Q HA 0.620 4.960 4.340 0.000 0.000 0.280 78 Q C 0.266 176.359 176.000 0.156 0.000 1.085 78 Q CA 0.073 55.986 55.803 0.185 0.000 0.807 78 Q CB 2.390 31.238 28.738 0.183 0.000 1.405 78 Q HN 0.885 nan 8.270 nan 0.000 0.419 79 G N 1.917 110.785 108.800 0.112 0.000 2.552 79 G HA2 -0.353 3.607 3.960 0.000 0.000 0.265 79 G HA3 -0.353 3.607 3.960 0.000 0.000 0.265 79 G C 0.560 175.515 174.900 0.092 0.000 1.234 79 G CA 0.714 45.869 45.100 0.091 0.000 0.944 79 G HN 1.241 nan 8.290 nan 0.000 0.568 80 S N -0.548 115.203 115.700 0.085 0.000 2.595 80 S HA 0.175 4.645 4.470 0.000 0.000 0.235 80 S C 1.139 175.795 174.600 0.094 0.000 0.974 80 S CA 1.646 59.893 58.200 0.079 0.000 0.942 80 S CB -0.472 62.772 63.200 0.073 0.000 0.766 80 S HN 1.182 nan 8.310 nan 0.000 0.536 81 T N 3.145 117.771 114.554 0.119 0.000 2.905 81 T HA 0.241 4.591 4.350 0.000 0.000 0.299 81 T C -0.017 174.746 174.700 0.105 0.000 1.024 81 T CA 0.403 62.587 62.100 0.141 0.000 1.151 81 T CB -0.022 68.975 68.868 0.214 0.000 0.987 81 T HN 0.299 nan 8.240 nan 0.000 0.535 82 I N 3.835 124.465 120.570 0.099 0.000 2.362 82 I HA 0.361 4.531 4.170 0.000 0.000 0.289 82 I C -0.410 175.716 176.117 0.015 0.000 0.994 82 I CA -0.845 60.491 61.300 0.061 0.000 1.158 82 I CB 1.522 39.589 38.000 0.111 0.000 1.315 82 I HN 0.361 nan 8.210 nan 0.000 0.451 83 L N 7.806 128.954 121.223 -0.124 0.000 2.272 83 L HA 0.658 4.998 4.340 0.000 0.000 0.289 83 L C 0.166 176.914 176.870 -0.204 0.000 1.032 83 L CA 0.388 55.076 54.840 -0.255 0.000 0.810 83 L CB 1.139 42.849 42.059 -0.581 0.000 1.205 83 L HN 0.771 nan 8.230 nan 0.000 0.422 84 T N 0.069 114.479 114.554 -0.239 0.000 2.907 84 T HA 0.405 4.755 4.350 0.000 0.000 0.290 84 T C 0.980 175.573 174.700 -0.179 0.000 1.066 84 T CA -0.014 61.902 62.100 -0.307 0.000 1.012 84 T CB 1.258 69.737 68.868 -0.648 0.000 1.184 84 T HN 0.624 nan 8.240 nan 0.000 0.522 85 S N -0.111 115.477 115.700 -0.187 0.000 2.474 85 S HA -0.089 4.382 4.470 0.000 0.000 0.235 85 S C 1.467 175.916 174.600 -0.252 0.000 0.997 85 S CA 0.572 58.670 58.200 -0.171 0.000 0.949 85 S CB -0.577 62.529 63.200 -0.156 0.000 0.766 85 S HN 0.753 nan 8.310 nan 0.000 0.517 86 Q N -0.164 119.476 119.800 -0.266 0.000 2.352 86 Q HA 0.277 4.618 4.340 0.000 0.000 0.212 86 Q C -0.771 175.250 176.000 0.035 0.000 0.888 86 Q CA 0.034 55.740 55.803 -0.162 0.000 0.934 86 Q CB 0.694 29.376 28.738 -0.093 0.000 1.093 86 Q HN 0.912 nan 8.270 nan 0.000 0.523 87 Y N -4.789 115.619 120.300 0.179 0.000 2.687 87 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 87 Y C -1.369 174.608 175.900 0.128 0.000 1.189 87 Y CA -1.562 56.632 58.100 0.158 0.000 1.097 87 Y CB 0.520 39.011 38.460 0.051 0.000 1.342 87 Y HN -0.343 nan 8.280 nan 0.000 0.461 88 V N 3.032 123.090 119.914 0.239 0.000 2.333 88 V HA 0.486 4.606 4.120 0.000 0.000 0.274 88 V C -0.066 176.169 176.094 0.236 0.000 1.028 88 V CA -0.567 61.813 62.300 0.133 0.000 0.851 88 V CB 1.070 32.886 31.823 -0.012 0.000 1.000 88 V HN 0.732 nan 8.190 nan 0.000 0.456 89 R N 4.546 125.222 120.500 0.294 0.000 2.287 89 R HA 0.414 4.754 4.340 0.000 0.000 0.327 89 R C 0.805 177.195 176.300 0.150 0.000 1.109 89 R CA -0.349 55.880 56.100 0.214 0.000 1.013 89 R CB 0.360 30.807 30.300 0.245 0.000 1.126 89 R HN 0.774 nan 8.270 nan 0.000 0.503 90 L N 1.714 123.016 121.223 0.132 0.000 2.017 90 L HA -0.084 4.256 4.340 0.000 0.000 0.208 90 L C 1.080 178.027 176.870 0.128 0.000 1.073 90 L CA 1.453 56.366 54.840 0.121 0.000 0.745 90 L CB -0.452 41.662 42.059 0.091 0.000 0.894 90 L HN 0.637 nan 8.230 nan 0.000 0.432 91 T N -3.540 111.109 114.554 0.159 0.000 2.893 91 T HA 0.516 4.866 4.350 0.000 0.000 0.293 91 T C -2.732 172.021 174.700 0.089 0.000 1.027 91 T CA -2.070 60.117 62.100 0.145 0.000 0.988 91 T CB 2.612 71.606 68.868 0.210 0.000 1.043 91 T HN -0.207 nan 8.240 nan 0.000 0.461 92 P HA 0.245 nan 4.420 nan 0.000 0.277 92 P C -0.421 176.868 177.300 -0.020 0.000 1.276 92 P CA -0.243 62.858 63.100 0.001 0.000 0.788 92 P CB 0.559 32.272 31.700 0.021 0.000 1.114 93 D N 0.418 120.780 120.400 -0.063 0.000 2.885 93 D HA 0.071 4.711 4.640 0.000 0.000 0.234 93 D C -0.431 175.857 176.300 -0.020 0.000 1.129 93 D CA 0.398 54.359 54.000 -0.065 0.000 0.991 93 D CB -0.482 40.258 40.800 -0.100 0.000 1.137 93 D HN 0.122 nan 8.370 nan 0.000 0.459 94 E N 0.305 120.508 120.200 0.005 0.000 2.393 94 E HA 0.369 4.719 4.350 0.000 0.000 0.273 94 E C 0.076 176.690 176.600 0.023 0.000 0.918 94 E CA -0.778 55.629 56.400 0.012 0.000 0.773 94 E CB 1.714 31.423 29.700 0.016 0.000 1.275 94 E HN 0.204 nan 8.360 nan 0.000 0.451 95 R N 0.109 120.617 120.500 0.014 0.000 2.582 95 R HA 0.280 4.620 4.340 0.000 0.000 0.271 95 R C -0.023 176.287 176.300 0.016 0.000 1.078 95 R CA -0.173 55.933 56.100 0.011 0.000 1.127 95 R CB 0.444 30.743 30.300 -0.001 0.000 1.038 95 R HN 0.552 nan 8.270 nan 0.000 0.500 96 S N 0.921 116.629 115.700 0.013 0.000 3.711 96 S HA -0.109 4.361 4.470 0.000 0.000 0.374 96 S C -0.649 173.962 174.600 0.018 0.000 0.969 96 S CA 0.945 59.150 58.200 0.009 0.000 1.198 96 S CB -0.899 62.303 63.200 0.004 0.000 0.903 96 S HN 0.441 nan 8.310 nan 0.000 0.493 97 K N 1.277 121.695 120.400 0.031 0.000 2.259 97 K HA 0.724 5.044 4.320 0.000 0.000 0.249 97 K C -0.190 176.435 176.600 0.041 0.000 0.942 97 K CA -0.645 55.667 56.287 0.042 0.000 0.816 97 K CB 1.498 34.034 32.500 0.060 0.000 1.155 97 K HN 0.244 nan 8.250 nan 0.000 0.428 98 E N -0.080 120.147 120.200 0.046 0.000 2.265 98 E HA 0.561 4.911 4.350 0.000 0.000 0.262 98 E C -0.703 175.942 176.600 0.076 0.000 0.889 98 E CA -0.592 55.840 56.400 0.054 0.000 0.789 98 E CB 2.076 31.800 29.700 0.041 0.000 1.221 98 E HN 0.710 nan 8.360 nan 0.000 0.414 99 G N 0.767 109.622 108.800 0.092 0.000 2.612 99 G HA2 0.678 4.638 3.960 0.000 0.000 0.298 99 G HA3 0.678 4.638 3.960 0.000 0.000 0.298 99 G C -0.855 174.117 174.900 0.120 0.000 1.336 99 G CA -0.692 44.474 45.100 0.110 0.000 0.953 99 G HN 0.511 nan 8.290 nan 0.000 0.482 100 S N -0.298 115.485 115.700 0.138 0.000 2.638 100 S HA 0.810 5.280 4.470 0.000 0.000 0.274 100 S C -1.148 173.476 174.600 0.040 0.000 1.157 100 S CA -0.841 57.413 58.200 0.090 0.000 0.826 100 S CB 1.961 65.306 63.200 0.241 0.000 1.139 100 S HN 1.116 nan 8.310 nan 0.000 0.474 101 I N 0.603 121.067 120.570 -0.176 0.000 2.619 101 I HA 0.676 4.846 4.170 0.000 0.000 0.292 101 I C -2.292 173.662 176.117 -0.272 0.000 1.100 101 I CA -0.796 60.385 61.300 -0.198 0.000 1.043 101 I CB 1.591 39.405 38.000 -0.310 0.000 1.239 101 I HN 0.897 nan 8.210 nan 0.000 0.420 102 W N 6.078 127.454 121.300 0.126 0.000 2.839 102 W HA 0.402 5.062 4.660 0.000 0.000 0.334 102 W C -0.124 176.510 176.519 0.192 0.000 1.064 102 W CA -0.456 56.999 57.345 0.183 0.000 1.236 102 W CB 1.366 30.794 29.460 -0.052 0.000 1.405 102 W HN 0.409 nan 8.180 nan 0.000 0.478 103 N N 2.829 121.681 118.700 0.254 0.000 2.454 103 N HA -0.139 4.601 4.740 0.000 0.000 0.260 103 N C 1.481 176.989 175.510 -0.004 0.000 1.218 103 N CA 0.055 52.824 53.050 -0.469 0.000 0.904 103 N CB 0.602 38.856 38.487 -0.389 0.000 1.065 103 N HN 0.677 nan 8.380 nan 0.000 0.462 104 H N 2.392 121.310 119.070 -0.253 0.000 2.521 104 H HA 0.069 4.625 4.556 0.000 0.000 0.286 104 H C -0.404 174.976 175.328 0.087 0.000 1.034 104 H CA 0.853 56.866 56.048 -0.058 0.000 1.278 104 H CB 0.432 30.145 29.762 -0.082 0.000 1.386 104 H HN 0.513 nan 8.280 nan 0.000 0.567 105 Q N 0.722 120.399 119.800 -0.205 0.000 2.451 105 Q HA 0.452 4.792 4.340 0.000 0.000 0.281 105 Q C -2.780 173.164 176.000 -0.093 0.000 1.099 105 Q CA -2.235 53.476 55.803 -0.153 0.000 0.806 105 Q CB 2.676 31.209 28.738 -0.341 0.000 1.419 105 Q HN 0.200 nan 8.270 nan 0.000 0.427 106 P HA 0.216 nan 4.420 nan 0.000 0.276 106 P C -0.605 176.422 177.300 -0.455 0.000 1.244 106 P CA -0.449 62.172 63.100 -0.798 0.000 0.801 106 P CB 0.729 31.822 31.700 -1.010 0.000 1.006 107 C N 2.818 121.740 119.300 -0.630 0.000 2.303 107 C HA 0.501 4.961 4.460 0.000 0.000 0.326 107 C C 0.429 175.140 174.990 -0.465 0.000 1.285 107 C CA -0.341 58.367 59.018 -0.517 0.000 1.675 107 C CB -1.747 25.674 27.740 -0.531 0.000 2.289 107 C HN 0.508 nan 8.230 nan 0.000 0.512 108 F N 4.567 124.519 119.950 0.003 0.000 2.639 108 F HA 0.348 4.875 4.527 0.000 0.000 0.302 108 F C 0.833 176.655 175.800 0.036 0.000 1.097 108 F CA -0.292 57.723 58.000 0.025 0.000 1.294 108 F CB -0.040 38.963 39.000 0.006 0.000 1.027 108 F HN 0.389 nan 8.300 nan 0.000 0.550 109 L N 1.043 122.380 121.223 0.191 0.000 2.410 109 L HA 0.088 4.428 4.340 0.000 0.000 0.273 109 L C 1.365 178.368 176.870 0.223 0.000 1.152 109 L CA 0.077 55.035 54.840 0.197 0.000 0.855 109 L CB 0.898 43.119 42.059 0.270 0.000 1.129 109 L HN 0.157 nan 8.230 nan 0.000 0.463 110 K N 1.017 121.423 120.400 0.009 0.000 2.167 110 K HA 0.037 4.357 4.320 0.000 0.000 0.203 110 K C -0.315 176.262 176.600 -0.038 0.000 1.052 110 K CA 0.784 56.989 56.287 -0.136 0.000 0.956 110 K CB 0.267 32.349 32.500 -0.697 0.000 0.735 110 K HN 0.611 nan 8.250 nan 0.000 0.451 111 D N 0.197 120.604 120.400 0.013 0.000 2.620 111 D HA 0.181 4.821 4.640 0.000 0.000 0.252 111 D C -0.718 175.623 176.300 0.067 0.000 1.207 111 D CA -0.411 53.525 54.000 -0.107 0.000 0.884 111 D CB 1.279 42.036 40.800 -0.071 0.000 1.262 111 D HN 0.155 nan 8.370 nan 0.000 0.552 112 W N 0.783 122.100 121.300 0.027 0.000 3.025 112 W HA 0.600 5.260 4.660 0.000 0.000 0.343 112 W C -1.460 175.088 176.519 0.048 0.000 1.246 112 W CA -0.928 56.448 57.345 0.051 0.000 1.178 112 W CB 1.782 31.290 29.460 0.081 0.000 1.463 112 W HN 0.225 nan 8.180 nan 0.000 0.578 113 E N 1.909 122.400 120.200 0.485 0.000 2.294 113 E HA 0.397 4.747 4.350 0.000 0.000 0.272 113 E C -1.764 175.000 176.600 0.275 0.000 0.896 113 E CA -0.716 55.886 56.400 0.338 0.000 0.802 113 E CB 2.074 31.860 29.700 0.144 0.000 1.267 113 E HN 0.420 nan 8.360 nan 0.000 0.406 114 M N 4.302 124.068 119.600 0.278 0.000 2.157 114 M HA 0.334 4.814 4.480 0.000 0.000 0.354 114 M C -1.666 174.780 176.300 0.245 0.000 1.170 114 M CA -0.110 55.227 55.300 0.062 0.000 1.060 114 M CB 0.839 33.362 32.600 -0.128 0.000 1.615 114 M HN 0.521 nan 8.290 nan 0.000 0.460 115 H N 3.534 122.706 119.070 0.171 0.000 2.476 115 H HA 0.659 5.215 4.556 0.000 0.000 0.328 115 H C -1.170 174.324 175.328 0.277 0.000 1.073 115 H CA -1.250 54.965 56.048 0.278 0.000 1.229 115 H CB 1.384 31.435 29.762 0.481 0.000 1.432 115 H HN 0.463 nan 8.280 nan 0.000 0.477 116 V N 3.539 123.725 119.914 0.454 0.000 2.444 116 V HA 0.063 4.183 4.120 0.000 0.000 0.294 116 V C -0.233 176.177 176.094 0.526 0.000 1.022 116 V CA -0.685 61.835 62.300 0.366 0.000 0.850 116 V CB 1.275 33.224 31.823 0.210 0.000 0.992 116 V HN 0.818 nan 8.190 nan 0.000 0.426 117 H N 6.071 125.310 119.070 0.283 0.000 2.594 117 H HA 0.612 5.168 4.556 0.000 0.000 0.304 117 H C -1.105 174.219 175.328 -0.007 0.000 1.068 117 H CA -0.687 55.364 56.048 0.004 0.000 1.308 117 H CB 0.811 30.578 29.762 0.008 0.000 1.409 117 H HN 0.645 nan 8.280 nan 0.000 0.460 118 F N 2.818 122.740 119.950 -0.046 0.000 2.620 118 F HA 0.581 5.108 4.527 0.000 0.000 0.320 118 F C -1.639 174.086 175.800 -0.124 0.000 1.069 118 F CA -1.337 56.588 58.000 -0.124 0.000 0.953 118 F CB 1.693 40.620 39.000 -0.122 0.000 1.322 118 F HN 0.297 nan 8.300 nan 0.000 0.479 119 K N 2.364 122.770 120.400 0.010 0.000 2.565 119 K HA 0.627 4.947 4.320 0.000 0.000 0.249 119 K C -2.303 174.454 176.600 0.261 0.000 0.958 119 K CA -0.670 55.613 56.287 -0.006 0.000 0.806 119 K CB 2.349 34.770 32.500 -0.132 0.000 1.194 119 K HN 0.725 nan 8.250 nan 0.000 0.434 120 V N 4.957 125.062 119.914 0.318 0.000 2.384 120 V HA 0.470 4.590 4.120 0.000 0.000 0.287 120 V C -0.941 175.260 176.094 0.178 0.000 1.020 120 V CA -0.646 61.792 62.300 0.231 0.000 0.850 120 V CB 0.909 32.985 31.823 0.423 0.000 0.987 120 V HN 0.963 nan 8.190 nan 0.000 0.436 121 H N 1.995 121.000 119.070 -0.108 0.000 3.085 121 H HA 0.881 5.437 4.556 0.000 0.000 0.356 121 H C -0.395 174.851 175.328 -0.136 0.000 1.178 121 H CA -0.349 55.627 56.048 -0.119 0.000 1.214 121 H CB 1.943 31.633 29.762 -0.120 0.000 1.881 121 H HN 0.887 nan 8.280 nan 0.000 0.538 122 G N -0.365 108.380 108.800 -0.092 0.000 2.600 122 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 122 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 122 G C -0.050 174.825 174.900 -0.042 0.000 1.408 122 G CA -0.479 44.554 45.100 -0.112 0.000 0.782 122 G HN 1.017 nan 8.290 nan 0.000 0.482 123 T N -2.107 112.430 114.554 -0.029 0.000 3.105 123 T HA 0.400 4.750 4.350 0.000 0.000 0.253 123 T C 1.214 175.919 174.700 0.008 0.000 1.047 123 T CA 0.699 62.795 62.100 -0.007 0.000 0.944 123 T CB 0.257 69.123 68.868 -0.004 0.000 1.016 123 T HN 1.144 nan 8.240 nan 0.000 0.544 124 G N 1.876 110.689 108.800 0.022 0.000 2.272 124 G HA2 0.273 4.233 3.960 0.000 0.000 0.247 124 G HA3 0.273 4.233 3.960 0.000 0.000 0.247 124 G C -0.298 174.646 174.900 0.074 0.000 1.272 124 G CA -0.507 44.627 45.100 0.057 0.000 0.921 124 G HN 0.473 nan 8.290 nan 0.000 0.495 125 K N 2.749 123.181 120.400 0.054 0.000 2.237 125 K HA 0.258 4.578 4.320 0.000 0.000 0.270 125 K C 0.790 177.435 176.600 0.074 0.000 1.015 125 K CA -0.319 55.999 56.287 0.052 0.000 0.949 125 K CB 1.077 33.595 32.500 0.030 0.000 0.976 125 K HN 0.718 nan 8.250 nan 0.000 0.472 126 K N 0.597 121.042 120.400 0.074 0.000 1.699 126 K HA -0.381 3.940 4.320 0.000 0.000 0.127 126 K C 0.653 177.336 176.600 0.138 0.000 1.157 126 K CA 1.702 58.037 56.287 0.081 0.000 0.341 126 K CB -0.895 31.634 32.500 0.048 0.000 0.645 126 K HN 0.799 nan 8.250 nan 0.000 0.848 127 N N 1.458 120.204 118.700 0.077 0.000 2.268 127 N HA 0.054 4.794 4.740 0.000 0.000 0.204 127 N C -0.230 175.169 175.510 -0.185 0.000 1.124 127 N CA -0.018 53.029 53.050 -0.004 0.000 0.838 127 N CB 0.100 38.580 38.487 -0.012 0.000 0.994 127 N HN 0.219 nan 8.380 nan 0.000 0.489 128 L N 3.447 124.647 121.223 -0.037 0.000 2.423 128 L HA 0.196 4.536 4.340 0.000 0.000 0.249 128 L C -0.214 176.634 176.870 -0.037 0.000 1.276 128 L CA -0.133 54.656 54.840 -0.086 0.000 1.199 128 L CB -0.553 41.487 42.059 -0.032 0.000 1.407 128 L HN 0.202 nan 8.230 nan 0.000 0.410 129 H N -0.436 118.617 119.070 -0.029 0.000 3.016 129 H HA 0.877 5.433 4.556 0.000 0.000 0.362 129 H C -0.560 174.774 175.328 0.009 0.000 1.233 129 H CA -0.773 55.268 56.048 -0.010 0.000 1.124 129 H CB 2.424 32.202 29.762 0.027 0.000 1.850 129 H HN 0.242 nan 8.280 nan 0.000 0.549 130 G N -0.098 108.820 108.800 0.197 0.000 2.356 130 G HA2 0.124 4.084 3.960 0.000 0.000 0.294 130 G HA3 0.124 4.084 3.960 0.000 0.000 0.294 130 G C -1.003 174.122 174.900 0.375 0.000 1.423 130 G CA -0.428 44.825 45.100 0.256 0.000 0.806 130 G HN 0.552 nan 8.290 nan 0.000 0.527 131 D N -0.777 119.864 120.400 0.402 0.000 2.454 131 D HA 0.392 5.032 4.640 0.000 0.000 0.219 131 D C 1.169 177.839 176.300 0.616 0.000 1.081 131 D CA 1.454 55.714 54.000 0.434 0.000 0.867 131 D CB 1.660 42.650 40.800 0.316 0.000 1.054 131 D HN 1.200 nan 8.370 nan 0.000 0.500 132 G N 0.617 109.686 108.800 0.448 0.000 2.334 132 G HA2 0.067 4.027 3.960 0.000 0.000 0.315 132 G HA3 0.067 4.027 3.960 0.000 0.000 0.315 132 G C -1.624 173.189 174.900 -0.145 0.000 1.284 132 G CA -0.893 44.383 45.100 0.294 0.000 0.985 132 G HN 0.040 nan 8.290 nan 0.000 0.504 133 I N 0.780 121.174 120.570 -0.294 0.000 2.569 133 I HA 0.686 4.856 4.170 0.000 0.000 0.296 133 I C 0.452 176.238 176.117 -0.551 0.000 1.028 133 I CA -0.902 60.190 61.300 -0.347 0.000 1.082 133 I CB 2.143 39.951 38.000 -0.320 0.000 1.264 133 I HN 1.000 nan 8.210 nan 0.000 0.429 134 A N 6.947 129.535 122.820 -0.386 0.000 2.342 134 A HA 0.834 5.155 4.320 0.000 0.000 0.323 134 A C -0.943 176.210 177.584 -0.718 0.000 1.125 134 A CA -0.507 51.180 52.037 -0.584 0.000 0.785 134 A CB 0.903 19.599 19.000 -0.505 0.000 1.221 134 A HN 0.643 nan 8.150 nan 0.000 0.463 135 L N 1.161 121.917 121.223 -0.777 0.000 2.322 135 L HA 0.588 4.928 4.340 0.000 0.000 0.279 135 L C -1.009 175.455 176.870 -0.677 0.000 1.036 135 L CA -0.353 54.152 54.840 -0.559 0.000 0.807 135 L CB 1.336 43.205 42.059 -0.317 0.000 1.226 135 L HN 0.814 nan 8.230 nan 0.000 0.433 136 W N 1.809 123.034 121.300 -0.126 0.000 2.819 136 W HA 0.414 5.074 4.660 0.000 0.000 0.337 136 W C -1.018 175.546 176.519 0.074 0.000 1.077 136 W CA -0.544 56.758 57.345 -0.071 0.000 1.226 136 W CB 1.581 30.986 29.460 -0.091 0.000 1.419 136 W HN 0.218 nan 8.180 nan 0.000 0.502 137 Y N 3.615 124.028 120.300 0.189 0.000 2.594 137 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 137 Y C -0.420 175.598 175.900 0.196 0.000 1.019 137 Y CA -0.750 57.321 58.100 -0.048 0.000 1.306 137 Y CB 0.569 38.893 38.460 -0.226 0.000 1.094 137 Y HN 0.367 nan 8.280 nan 0.000 0.534 138 T N 1.182 115.643 114.554 -0.155 0.000 2.896 138 T HA 0.366 4.716 4.350 0.000 0.000 0.297 138 T C 0.767 174.920 174.700 -0.912 0.000 1.108 138 T CA -1.051 60.827 62.100 -0.371 0.000 1.004 138 T CB 2.271 71.122 68.868 -0.027 0.000 1.159 138 T HN 0.618 nan 8.240 nan 0.000 0.499 139 R N 0.330 119.988 120.500 -1.404 0.000 2.083 139 R HA -0.059 4.281 4.340 0.000 0.000 0.237 139 R C -0.234 175.822 176.300 -0.406 0.000 1.137 139 R CA 1.508 56.976 56.100 -1.052 0.000 0.951 139 R CB -0.207 29.667 30.300 -0.710 0.000 0.851 139 R HN 0.723 nan 8.270 nan 0.000 0.434 140 D N -0.178 119.978 120.400 -0.406 0.000 2.385 140 D HA 0.240 4.880 4.640 0.000 0.000 0.254 140 D C -0.245 175.559 176.300 -0.826 0.000 1.053 140 D CA -0.343 53.374 54.000 -0.470 0.000 0.992 140 D CB 1.253 41.824 40.800 -0.382 0.000 1.145 140 D HN 0.266 nan 8.370 nan 0.000 0.523 141 R N -0.423 119.406 120.500 -1.118 0.000 2.734 141 R HA 0.515 4.855 4.340 0.000 0.000 0.271 141 R C -0.215 175.177 176.300 -1.513 0.000 1.021 141 R CA -0.812 54.093 56.100 -1.991 0.000 0.893 141 R CB 1.235 30.523 30.300 -1.687 0.000 1.244 141 R HN 0.472 nan 8.270 nan 0.000 0.464 142 L N -1.310 118.791 121.223 -1.870 0.000 5.044 142 L HA -0.203 4.137 4.340 0.000 0.000 0.412 142 L C -0.386 176.261 176.870 -0.371 0.000 0.971 142 L CA 0.629 55.023 54.840 -0.744 0.000 1.411 142 L CB -1.239 40.527 42.059 -0.488 0.000 1.884 142 L HN 0.476 nan 8.230 nan 0.000 0.631 143 V N 1.860 121.519 119.914 -0.424 0.000 2.385 143 V HA 0.327 4.447 4.120 0.000 0.000 0.269 143 V C -1.370 174.647 176.094 -0.127 0.000 1.043 143 V CA -1.004 61.155 62.300 -0.235 0.000 0.906 143 V CB 0.906 32.583 31.823 -0.242 0.000 0.995 143 V HN -0.041 nan 8.190 nan 0.000 0.467 144 P HA 0.614 nan 4.420 nan 0.000 0.276 144 P C 0.035 177.328 177.300 -0.012 0.000 1.261 144 P CA 0.102 63.202 63.100 -0.000 0.000 0.800 144 P CB 1.848 33.557 31.700 0.015 0.000 1.066 145 G N -0.405 108.400 108.800 0.008 0.000 2.340 145 G HA2 0.306 4.266 3.960 0.000 0.000 0.299 145 G HA3 0.306 4.266 3.960 0.000 0.000 0.299 145 G C -2.794 172.105 174.900 -0.001 0.000 1.291 145 G CA -0.596 44.507 45.100 0.006 0.000 0.841 145 G HN 0.229 nan 8.290 nan 0.000 0.500 146 P HA 0.167 nan 4.420 nan 0.000 0.245 146 P C 0.368 177.582 177.300 -0.144 0.000 1.206 146 P CA 0.330 63.377 63.100 -0.088 0.000 0.781 146 P CB 0.482 32.159 31.700 -0.038 0.000 0.994 147 V N 1.985 121.899 119.914 -0.001 0.000 2.258 147 V HA 0.203 4.323 4.120 0.000 0.000 0.258 147 V C 0.124 176.301 176.094 0.137 0.000 1.121 147 V CA -0.536 61.748 62.300 -0.027 0.000 0.942 147 V CB -1.999 29.981 31.823 0.263 0.000 1.170 147 V HN 0.011 nan 8.190 nan 0.000 0.487 148 F N 3.311 123.241 119.950 -0.033 0.000 2.970 148 F HA -0.209 4.318 4.527 0.000 0.000 0.251 148 F C 1.634 177.472 175.800 0.064 0.000 0.993 148 F CA 1.131 59.125 58.000 -0.011 0.000 0.869 148 F CB -1.676 37.298 39.000 -0.044 0.000 0.762 148 F HN 0.776 nan 8.300 nan 0.000 0.817 149 G N -1.228 107.641 108.800 0.114 0.000 2.217 149 G HA2 -0.206 3.754 3.960 0.000 0.000 0.246 149 G HA3 -0.206 3.754 3.960 0.000 0.000 0.246 149 G C 0.296 175.278 174.900 0.137 0.000 0.990 149 G CA 0.330 45.498 45.100 0.114 0.000 0.627 149 G HN 1.005 nan 8.290 nan 0.000 0.522 150 S N -0.170 115.643 115.700 0.188 0.000 2.689 150 S HA 0.662 5.132 4.470 0.000 0.000 0.306 150 S C 0.434 175.028 174.600 -0.011 0.000 1.104 150 S CA 0.212 58.449 58.200 0.062 0.000 0.973 150 S CB 0.940 64.101 63.200 -0.065 0.000 1.121 150 S HN 0.886 nan 8.310 nan 0.000 0.523 151 K N 1.513 121.838 120.400 -0.124 0.000 2.414 151 K HA 0.170 4.490 4.320 0.000 0.000 0.272 151 K C -0.371 176.290 176.600 0.101 0.000 0.993 151 K CA -0.285 55.977 56.287 -0.042 0.000 0.964 151 K CB 0.242 32.688 32.500 -0.088 0.000 0.925 151 K HN 0.443 nan 8.250 nan 0.000 0.487 152 D N 1.314 121.822 120.400 0.180 0.000 2.411 152 D HA 0.085 4.725 4.640 0.000 0.000 0.251 152 D C -0.437 176.005 176.300 0.236 0.000 1.201 152 D CA -0.144 54.043 54.000 0.311 0.000 0.996 152 D CB 0.229 41.161 40.800 0.221 0.000 1.101 152 D HN 0.769 nan 8.370 nan 0.000 0.504 153 N N -0.354 118.432 118.700 0.144 0.000 2.727 153 N HA -0.247 4.493 4.740 0.000 0.000 0.249 153 N C -0.598 174.856 175.510 -0.093 0.000 1.048 153 N CA 0.620 53.633 53.050 -0.061 0.000 0.714 153 N CB -1.578 36.900 38.487 -0.016 0.000 0.959 153 N HN 0.286 nan 8.380 nan 0.000 0.544 154 F N -1.216 118.734 119.950 0.001 0.000 2.403 154 F HA 0.483 5.010 4.527 0.000 0.000 0.320 154 F C 0.907 176.647 175.800 -0.102 0.000 1.176 154 F CA -0.682 57.308 58.000 -0.016 0.000 1.206 154 F CB 0.683 39.694 39.000 0.018 0.000 1.235 154 F HN 0.042 nan 8.300 nan 0.000 0.565 155 H N 1.005 120.169 119.070 0.156 0.000 2.551 155 H HA 0.556 5.112 4.556 0.000 0.000 0.321 155 H C 0.489 175.942 175.328 0.207 0.000 1.028 155 H CA -0.005 56.100 56.048 0.095 0.000 1.215 155 H CB 0.851 30.602 29.762 -0.017 0.000 1.414 155 H HN 1.079 nan 8.280 nan 0.000 0.480 156 G N 2.013 111.104 108.800 0.485 0.000 2.301 156 G HA2 -0.126 3.835 3.960 0.000 0.000 0.194 156 G HA3 -0.126 3.835 3.960 0.000 0.000 0.194 156 G C -1.826 173.408 174.900 0.558 0.000 1.266 156 G CA -0.774 44.684 45.100 0.598 0.000 1.210 156 G HN 0.489 nan 8.290 nan 0.000 0.524 157 L N 1.091 122.615 121.223 0.501 0.000 2.329 157 L HA 0.926 5.266 4.340 0.000 0.000 0.279 157 L C 0.344 177.315 176.870 0.168 0.000 1.014 157 L CA 0.122 55.161 54.840 0.331 0.000 0.814 157 L CB 1.302 43.514 42.059 0.255 0.000 1.257 157 L HN 1.902 nan 8.230 nan 0.000 0.424 158 A N 5.441 128.191 122.820 -0.117 0.000 2.365 158 A HA 0.842 5.162 4.320 0.000 0.000 0.318 158 A C -1.214 175.840 177.584 -0.883 0.000 1.091 158 A CA -0.426 51.132 52.037 -0.798 0.000 0.763 158 A CB 0.974 19.169 19.000 -1.343 0.000 1.248 158 A HN 0.598 nan 8.150 nan 0.000 0.442 159 I N 2.316 122.336 120.570 -0.916 0.000 2.411 159 I HA 0.423 4.593 4.170 0.000 0.000 0.284 159 I C -1.308 174.374 176.117 -0.725 0.000 1.012 159 I CA 0.061 60.962 61.300 -0.665 0.000 1.119 159 I CB 1.129 38.909 38.000 -0.367 0.000 1.261 159 I HN 0.430 nan 8.210 nan 0.000 0.448 160 F N 6.540 126.247 119.950 -0.405 0.000 2.420 160 F HA 0.527 5.054 4.527 0.000 0.000 0.342 160 F C -0.169 175.358 175.800 -0.455 0.000 1.113 160 F CA -1.058 56.605 58.000 -0.563 0.000 1.059 160 F CB 1.222 40.006 39.000 -0.359 0.000 1.128 160 F HN 0.141 nan 8.300 nan 0.000 0.475 161 L N 3.670 124.662 121.223 -0.386 0.000 2.371 161 L HA 0.296 4.636 4.340 0.000 0.000 0.262 161 L C -0.405 176.472 176.870 0.011 0.000 1.054 161 L CA -0.214 54.511 54.840 -0.193 0.000 0.924 161 L CB 0.281 41.998 42.059 -0.569 0.000 1.295 161 L HN 0.401 nan 8.230 nan 0.000 0.441 162 D N 0.563 121.088 120.400 0.209 0.000 2.280 162 D HA 0.218 4.858 4.640 0.000 0.000 0.243 162 D C 1.062 177.749 176.300 0.646 0.000 1.129 162 D CA -0.030 54.251 54.000 0.468 0.000 0.848 162 D CB 1.528 42.725 40.800 0.661 0.000 1.107 162 D HN 0.516 nan 8.370 nan 0.000 0.471 163 T N 0.889 115.824 114.554 0.636 0.000 3.054 163 T HA 0.105 4.455 4.350 0.000 0.000 0.255 163 T C 0.175 175.168 174.700 0.488 0.000 1.035 163 T CA -0.222 62.216 62.100 0.565 0.000 0.941 163 T CB -0.175 69.025 68.868 0.552 0.000 1.026 163 T HN 0.307 nan 8.240 nan 0.000 0.533 164 Y N 3.052 123.468 120.300 0.193 0.000 2.338 164 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 164 Y C -3.006 172.548 175.900 -0.578 0.000 0.968 164 Y CA -3.333 54.664 58.100 -0.171 0.000 1.123 164 Y CB 2.301 40.721 38.460 -0.066 0.000 1.165 164 Y HN -0.094 nan 8.280 nan 0.000 0.452 165 P HA 0.176 nan 4.420 nan 0.000 0.273 165 P C -0.629 175.909 177.300 -1.269 0.000 1.428 165 P CA 0.279 62.366 63.100 -1.689 0.000 0.995 165 P CB 0.516 31.391 31.700 -1.376 0.000 1.286 166 N N 1.017 119.194 118.700 -0.872 0.000 2.309 166 N HA -0.114 4.626 4.740 0.000 0.000 0.182 166 N C 0.632 175.911 175.510 -0.384 0.000 1.018 166 N CA 0.927 53.648 53.050 -0.548 0.000 0.876 166 N CB -0.203 38.027 38.487 -0.429 0.000 0.972 166 N HN 0.413 nan 8.380 nan 0.000 0.434 167 D N 0.398 120.577 120.400 -0.369 0.000 2.336 167 D HA -0.000 4.640 4.640 0.000 0.000 0.249 167 D C 0.683 176.850 176.300 -0.222 0.000 1.213 167 D CA -0.063 53.789 54.000 -0.246 0.000 0.870 167 D CB 1.001 41.668 40.800 -0.222 0.000 1.076 167 D HN 0.010 nan 8.370 nan 0.000 0.483 168 E N 1.951 122.054 120.200 -0.160 0.000 2.265 168 E HA -0.126 4.224 4.350 0.000 0.000 0.196 168 E C 0.984 177.527 176.600 -0.095 0.000 0.996 168 E CA 1.138 57.464 56.400 -0.124 0.000 0.832 168 E CB 0.129 29.780 29.700 -0.080 0.000 0.756 168 E HN 0.460 nan 8.360 nan 0.000 0.491 169 T N -2.563 111.938 114.554 -0.087 0.000 3.248 169 T HA 0.189 4.539 4.350 0.000 0.000 0.271 169 T C 0.506 175.161 174.700 -0.075 0.000 1.005 169 T CA -0.120 61.942 62.100 -0.063 0.000 0.902 169 T CB 0.001 68.848 68.868 -0.035 0.000 1.102 169 T HN -0.041 nan 8.240 nan 0.000 0.548 170 T N 1.764 116.261 114.554 -0.094 0.000 2.932 170 T HA 0.059 4.409 4.350 0.000 0.000 0.312 170 T C 1.055 175.724 174.700 -0.051 0.000 1.071 170 T CA -0.024 62.029 62.100 -0.077 0.000 1.128 170 T CB 0.522 69.374 68.868 -0.027 0.000 0.984 170 T HN 0.305 nan 8.240 nan 0.000 0.549 171 E N 2.568 122.727 120.200 -0.069 0.000 2.460 171 E HA 0.084 4.434 4.350 0.000 0.000 0.200 171 E C 0.492 177.052 176.600 -0.067 0.000 1.011 171 E CA 0.024 56.388 56.400 -0.060 0.000 0.912 171 E CB 0.361 30.019 29.700 -0.070 0.000 0.953 171 E HN 0.456 nan 8.360 nan 0.000 0.494 172 R N 1.139 121.575 120.500 -0.107 0.000 2.531 172 R HA 0.337 4.677 4.340 0.000 0.000 0.273 172 R C 0.111 176.418 176.300 0.011 0.000 1.070 172 R CA -0.575 55.410 56.100 -0.191 0.000 1.112 172 R CB 0.858 30.747 30.300 -0.685 0.000 1.049 172 R HN -0.178 nan 8.270 nan 0.000 0.508 173 V N 3.680 123.598 119.914 0.005 0.000 2.465 173 V HA 0.260 4.380 4.120 0.000 0.000 0.279 173 V C 0.009 176.142 176.094 0.064 0.000 1.045 173 V CA -0.189 62.172 62.300 0.101 0.000 0.938 173 V CB 0.415 32.285 31.823 0.077 0.000 0.986 173 V HN 0.404 nan 8.190 nan 0.000 0.467 174 F N 4.875 124.858 119.950 0.055 0.000 2.440 174 F HA 0.592 5.119 4.527 0.000 0.000 0.328 174 F C -1.643 174.172 175.800 0.025 0.000 1.070 174 F CA -2.311 55.736 58.000 0.078 0.000 1.011 174 F CB 0.790 39.822 39.000 0.053 0.000 1.226 174 F HN 0.336 nan 8.300 nan 0.000 0.491 175 P HA 0.054 nan 4.420 nan 0.000 0.270 175 P C -1.716 175.562 177.300 -0.038 0.000 1.223 175 P CA 0.058 63.195 63.100 0.061 0.000 0.785 175 P CB 0.332 31.745 31.700 -0.478 0.000 0.923 176 Y N 1.049 121.208 120.300 -0.234 0.000 2.373 176 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 176 Y C -0.845 175.035 175.900 -0.032 0.000 0.979 176 Y CA -0.779 57.134 58.100 -0.312 0.000 1.080 176 Y CB 1.073 39.027 38.460 -0.844 0.000 1.190 176 Y HN 0.181 nan 8.280 nan 0.000 0.446 177 I N 6.114 126.415 120.570 -0.448 0.000 2.336 177 I HA 0.500 4.670 4.170 0.000 0.000 0.292 177 I C -0.330 175.560 176.117 -0.378 0.000 0.991 177 I CA -0.269 60.873 61.300 -0.264 0.000 1.227 177 I CB 1.224 39.121 38.000 -0.172 0.000 1.366 177 I HN 0.703 nan 8.210 nan 0.000 0.466 178 S N 5.580 121.227 115.700 -0.088 0.000 2.651 178 S HA 0.848 5.318 4.470 0.000 0.000 0.279 178 S C -0.694 173.885 174.600 -0.036 0.000 1.148 178 S CA -0.781 57.431 58.200 0.020 0.000 0.837 178 S CB 2.084 65.464 63.200 0.301 0.000 1.138 178 S HN 0.457 nan 8.310 nan 0.000 0.478 179 V N -1.405 118.506 119.914 -0.004 0.000 2.864 179 V HA 0.876 4.996 4.120 0.000 0.000 0.314 179 V C -0.628 175.481 176.094 0.025 0.000 1.073 179 V CA -0.828 61.411 62.300 -0.100 0.000 0.956 179 V CB 1.518 33.302 31.823 -0.063 0.000 1.023 179 V HN 1.157 nan 8.190 nan 0.000 0.435 180 M N 3.263 122.851 119.600 -0.020 0.000 2.378 180 M HA 0.763 5.243 4.480 0.000 0.000 0.289 180 M C -2.217 174.224 176.300 0.236 0.000 1.136 180 M CA -0.464 54.958 55.300 0.203 0.000 0.917 180 M CB 2.352 35.213 32.600 0.435 0.000 1.669 180 M HN 0.654 nan 8.290 nan 0.000 0.461 181 V N 4.004 124.055 119.914 0.229 0.000 2.495 181 V HA 0.632 4.753 4.120 0.000 0.000 0.298 181 V C -0.738 175.437 176.094 0.134 0.000 1.031 181 V CA -0.693 61.733 62.300 0.210 0.000 0.871 181 V CB 1.969 33.875 31.823 0.138 0.000 0.988 181 V HN 0.859 nan 8.190 nan 0.000 0.432 182 N N 2.935 121.675 118.700 0.066 0.000 2.260 182 N HA 0.350 5.090 4.740 0.000 0.000 0.293 182 N C -0.508 174.925 175.510 -0.128 0.000 1.058 182 N CA -0.437 52.500 53.050 -0.189 0.000 0.824 182 N CB 2.027 40.010 38.487 -0.840 0.000 1.551 182 N HN 0.562 nan 8.380 nan 0.000 0.475 183 N N 1.645 120.259 118.700 -0.145 0.000 2.380 183 N HA 0.270 5.010 4.740 0.000 0.000 0.255 183 N C 0.782 176.061 175.510 -0.385 0.000 1.158 183 N CA 0.653 53.634 53.050 -0.114 0.000 0.878 183 N CB -0.185 38.321 38.487 0.030 0.000 1.138 183 N HN 0.836 nan 8.380 nan 0.000 0.509 184 G N -0.768 107.615 108.800 -0.694 0.000 2.258 184 G HA2 -0.344 3.616 3.960 0.000 0.000 0.233 184 G HA3 -0.344 3.616 3.960 0.000 0.000 0.233 184 G C 1.104 175.832 174.900 -0.287 0.000 1.006 184 G CA 0.642 45.293 45.100 -0.749 0.000 0.620 184 G HN 0.565 nan 8.290 nan 0.000 0.511 185 S N 0.055 115.643 115.700 -0.186 0.000 2.478 185 S HA 0.465 4.935 4.470 0.000 0.000 0.222 185 S C 1.142 175.703 174.600 -0.065 0.000 1.008 185 S CA 0.362 58.511 58.200 -0.086 0.000 0.928 185 S CB -0.010 63.164 63.200 -0.043 0.000 0.781 185 S HN 0.612 nan 8.310 nan 0.000 0.518 186 L N 2.248 123.412 121.223 -0.097 0.000 2.349 186 L HA 0.492 4.832 4.340 0.000 0.000 0.275 186 L C 0.310 177.183 176.870 0.005 0.000 1.115 186 L CA -0.473 54.350 54.840 -0.028 0.000 0.820 186 L CB 1.308 43.364 42.059 -0.005 0.000 1.135 186 L HN 0.153 nan 8.230 nan 0.000 0.445 187 S N 2.063 117.817 115.700 0.091 0.000 2.437 187 S HA 0.286 4.756 4.470 0.000 0.000 0.305 187 S C -0.712 174.050 174.600 0.269 0.000 1.109 187 S CA -0.577 57.720 58.200 0.162 0.000 1.099 187 S CB 0.504 63.776 63.200 0.120 0.000 1.004 187 S HN 0.381 nan 8.310 nan 0.000 0.475 188 Y N 4.479 124.923 120.300 0.240 0.000 2.605 188 Y HA 0.192 4.743 4.550 0.000 0.000 0.336 188 Y C 0.359 176.378 175.900 0.199 0.000 1.111 188 Y CA -0.153 58.106 58.100 0.266 0.000 1.422 188 Y CB 0.369 39.022 38.460 0.322 0.000 1.193 188 Y HN 0.633 nan 8.280 nan 0.000 0.526 189 D N 5.049 125.304 120.400 -0.241 0.000 2.470 189 D HA -0.011 4.630 4.640 0.000 0.000 0.226 189 D C 1.007 177.012 176.300 -0.492 0.000 1.196 189 D CA 0.221 54.123 54.000 -0.164 0.000 0.979 189 D CB -0.113 40.771 40.800 0.140 0.000 1.059 189 D HN 0.890 nan 8.370 nan 0.000 0.515 190 H N 2.054 120.884 119.070 -0.399 0.000 2.387 190 H HA -0.179 4.377 4.556 0.000 0.000 0.299 190 H C 1.877 177.099 175.328 -0.177 0.000 1.099 190 H CA 2.442 58.323 56.048 -0.278 0.000 1.315 190 H CB 0.270 30.025 29.762 -0.011 0.000 1.380 190 H HN 0.336 nan 8.280 nan 0.000 0.513 191 S N -0.770 114.816 115.700 -0.189 0.000 2.442 191 S HA -0.079 4.391 4.470 0.000 0.000 0.236 191 S C 1.435 175.901 174.600 -0.223 0.000 1.007 191 S CA 0.959 59.050 58.200 -0.182 0.000 0.965 191 S CB 0.025 63.206 63.200 -0.032 0.000 0.773 191 S HN 0.298 nan 8.310 nan 0.000 0.504 192 K N 0.984 121.227 120.400 -0.261 0.000 2.537 192 K HA 0.178 4.499 4.320 0.000 0.000 0.206 192 K C -0.538 175.833 176.600 -0.381 0.000 1.041 192 K CA 0.116 56.214 56.287 -0.315 0.000 1.090 192 K CB 0.079 32.380 32.500 -0.332 0.000 0.833 192 K HN 0.293 nan 8.250 nan 0.000 0.493 193 D N 0.854 121.049 120.400 -0.342 0.000 2.811 193 D HA -0.191 4.449 4.640 0.000 0.000 0.231 193 D C 0.729 176.935 176.300 -0.157 0.000 1.157 193 D CA 1.411 55.334 54.000 -0.130 0.000 0.716 193 D CB -1.360 39.511 40.800 0.117 0.000 1.077 193 D HN 0.541 nan 8.370 nan 0.000 0.428 194 G N 0.338 108.802 108.800 -0.560 0.000 2.160 194 G HA2 -0.456 3.504 3.960 0.000 0.000 0.251 194 G HA3 -0.456 3.504 3.960 0.000 0.000 0.251 194 G C 0.995 175.766 174.900 -0.214 0.000 1.008 194 G CA 0.922 45.784 45.100 -0.396 0.000 0.724 194 G HN 0.583 nan 8.290 nan 0.000 0.514 195 R N -0.685 119.500 120.500 -0.524 0.000 2.119 195 R HA -0.161 4.179 4.340 0.000 0.000 0.246 195 R C 2.179 178.217 176.300 -0.438 0.000 1.146 195 R CA 2.406 58.134 56.100 -0.621 0.000 0.962 195 R CB -0.333 29.297 30.300 -1.116 0.000 0.863 195 R HN 0.695 nan 8.270 nan 0.000 0.442 196 W N -0.677 120.637 121.300 0.024 0.000 2.770 196 W HA 0.035 4.695 4.660 0.000 0.000 0.256 196 W C 1.684 178.247 176.519 0.075 0.000 1.291 196 W CA 0.757 58.122 57.345 0.033 0.000 1.396 196 W CB 0.169 29.635 29.460 0.011 0.000 1.114 196 W HN 0.156 nan 8.180 nan 0.000 0.637 197 T N -3.205 111.505 114.554 0.261 0.000 3.043 197 T HA 0.077 4.428 4.350 0.000 0.000 0.272 197 T C 0.319 175.187 174.700 0.280 0.000 0.990 197 T CA -0.451 61.815 62.100 0.276 0.000 0.897 197 T CB -0.158 68.902 68.868 0.319 0.000 1.111 197 T HN 0.079 nan 8.240 nan 0.000 0.529 198 E N 1.449 121.795 120.200 0.243 0.000 2.417 198 E HA 0.135 4.485 4.350 0.000 0.000 0.261 198 E C 0.464 177.194 176.600 0.217 0.000 1.000 198 E CA -0.235 56.319 56.400 0.257 0.000 0.919 198 E CB 0.543 30.381 29.700 0.230 0.000 0.955 198 E HN 0.408 nan 8.360 nan 0.000 0.455 199 L N 3.347 124.699 121.223 0.216 0.000 2.202 199 L HA 0.236 4.576 4.340 0.000 0.000 0.205 199 L C 0.811 177.785 176.870 0.173 0.000 1.083 199 L CA 0.755 55.721 54.840 0.209 0.000 0.790 199 L CB 0.002 42.178 42.059 0.196 0.000 0.942 199 L HN 0.644 nan 8.230 nan 0.000 0.452 200 A N -1.329 121.580 122.820 0.149 0.000 2.567 200 A HA 0.690 5.010 4.320 0.000 0.000 0.291 200 A C -0.838 176.804 177.584 0.096 0.000 1.048 200 A CA 0.140 52.248 52.037 0.118 0.000 0.661 200 A CB 0.924 19.973 19.000 0.081 0.000 1.288 200 A HN 0.105 nan 8.150 nan 0.000 0.424 201 G N -1.607 107.227 108.800 0.057 0.000 2.495 201 G HA2 0.754 4.714 3.960 0.000 0.000 0.294 201 G HA3 0.754 4.714 3.960 0.000 0.000 0.294 201 G C -0.760 173.978 174.900 -0.270 0.000 1.397 201 G CA 0.321 45.321 45.100 -0.168 0.000 0.790 201 G HN 2.620 nan 8.290 nan 0.000 0.486 202 c N -1.402 116.789 118.600 -0.683 0.000 3.171 202 c HA 0.854 5.424 4.570 0.000 0.000 0.336 202 c C 0.167 173.952 174.090 -0.509 0.000 1.198 202 c CA -0.226 55.884 56.329 -0.364 0.000 1.319 202 c CB 1.025 43.447 42.510 -0.147 0.000 1.682 202 c HN 1.227 nan 8.230 nan 0.000 0.497 203 T N 1.394 115.894 114.554 -0.090 0.000 2.918 203 T HA 0.581 4.931 4.350 0.000 0.000 0.302 203 T C 0.070 174.768 174.700 -0.004 0.000 1.045 203 T CA 0.752 62.861 62.100 0.015 0.000 1.114 203 T CB 0.362 69.292 68.868 0.102 0.000 0.965 203 T HN 2.291 nan 8.240 nan 0.000 0.540 204 A N 3.617 126.453 122.820 0.026 0.000 2.480 204 A HA 0.448 4.768 4.320 0.000 0.000 0.289 204 A C -0.903 176.704 177.584 0.040 0.000 1.044 204 A CA -0.757 51.348 52.037 0.114 0.000 0.761 204 A CB 1.410 20.569 19.000 0.264 0.000 1.289 204 A HN 0.743 nan 8.150 nan 0.000 0.401 205 D N 2.715 123.154 120.400 0.064 0.000 2.483 205 D HA 0.373 5.013 4.640 0.000 0.000 0.220 205 D C 0.361 176.714 176.300 0.087 0.000 1.173 205 D CA -0.225 53.772 54.000 -0.005 0.000 0.964 205 D CB -0.338 40.483 40.800 0.035 0.000 1.046 205 D HN 0.440 nan 8.370 nan 0.000 0.517 206 F N 0.665 120.700 119.950 0.140 0.000 2.706 206 F HA 0.429 4.956 4.527 0.000 0.000 0.308 206 F C 0.706 176.570 175.800 0.107 0.000 1.095 206 F CA -0.892 57.209 58.000 0.169 0.000 1.244 206 F CB 0.116 39.350 39.000 0.390 0.000 1.063 206 F HN -0.171 nan 8.300 nan 0.000 0.582 207 R N 1.820 122.351 120.500 0.050 0.000 2.490 207 R HA 0.162 4.502 4.340 0.000 0.000 0.278 207 R C -0.019 176.272 176.300 -0.014 0.000 1.069 207 R CA -0.379 55.754 56.100 0.054 0.000 1.080 207 R CB 0.184 30.402 30.300 -0.136 0.000 1.030 207 R HN 0.138 nan 8.270 nan 0.000 0.491 208 N N 1.603 120.299 118.700 -0.008 0.000 2.727 208 N HA -0.175 4.565 4.740 0.000 0.000 0.249 208 N C -0.966 174.483 175.510 -0.102 0.000 1.048 208 N CA 1.011 54.032 53.050 -0.050 0.000 0.714 208 N CB -0.517 37.934 38.487 -0.060 0.000 0.959 208 N HN 0.405 nan 8.380 nan 0.000 0.544 209 R N 0.223 120.626 120.500 -0.162 0.000 2.528 209 R HA 0.239 4.579 4.340 0.000 0.000 0.271 209 R C 0.832 176.914 176.300 -0.363 0.000 1.056 209 R CA -0.423 55.484 56.100 -0.321 0.000 1.117 209 R CB 0.503 30.506 30.300 -0.494 0.000 1.085 209 R HN 0.027 nan 8.270 nan 0.000 0.530 210 D N 0.962 121.129 120.400 -0.389 0.000 2.328 210 D HA 0.034 4.674 4.640 0.000 0.000 0.221 210 D C 0.291 176.519 176.300 -0.120 0.000 1.072 210 D CA 0.600 54.492 54.000 -0.179 0.000 0.850 210 D CB 0.272 41.045 40.800 -0.045 0.000 0.922 210 D HN 0.502 nan 8.370 nan 0.000 0.516 211 H N -1.954 117.081 119.070 -0.057 0.000 2.966 211 H HA 0.354 4.910 4.556 0.000 0.000 0.330 211 H C -0.906 174.364 175.328 -0.097 0.000 1.292 211 H CA -0.807 55.207 56.048 -0.057 0.000 1.127 211 H CB 0.692 30.432 29.762 -0.037 0.000 1.863 211 H HN -0.336 nan 8.280 nan 0.000 0.543 212 D N 1.872 122.306 120.400 0.057 0.000 2.382 212 D HA 0.200 4.840 4.640 0.000 0.000 0.245 212 D C 0.225 176.351 176.300 -0.289 0.000 1.120 212 D CA 0.424 54.309 54.000 -0.191 0.000 0.890 212 D CB 1.266 41.866 40.800 -0.333 0.000 1.201 212 D HN 0.596 nan 8.370 nan 0.000 0.433 213 T N -0.716 113.453 114.554 -0.643 0.000 2.824 213 T HA 0.716 5.066 4.350 0.000 0.000 0.282 213 T C -0.537 173.612 174.700 -0.919 0.000 0.993 213 T CA -0.811 60.923 62.100 -0.610 0.000 0.967 213 T CB 0.537 68.989 68.868 -0.693 0.000 0.960 213 T HN 0.120 nan 8.240 nan 0.000 0.441 214 F N 1.230 121.127 119.950 -0.088 0.000 2.603 214 F HA 0.806 5.333 4.527 0.000 0.000 0.317 214 F C -0.658 175.464 175.800 0.537 0.000 1.066 214 F CA -1.464 56.662 58.000 0.210 0.000 0.941 214 F CB 1.990 41.064 39.000 0.123 0.000 1.291 214 F HN 0.551 nan 8.300 nan 0.000 0.472 215 L N 1.738 123.418 121.223 0.763 0.000 2.408 215 L HA 0.918 5.258 4.340 0.000 0.000 0.268 215 L C -1.085 175.909 176.870 0.207 0.000 0.986 215 L CA -0.505 54.606 54.840 0.451 0.000 0.820 215 L CB 1.861 44.032 42.059 0.187 0.000 1.303 215 L HN 0.766 nan 8.230 nan 0.000 0.411 216 A N 4.042 126.737 122.820 -0.208 0.000 2.342 216 A HA 0.851 5.172 4.320 0.000 0.000 0.323 216 A C -1.559 175.912 177.584 -0.189 0.000 1.125 216 A CA -0.538 51.232 52.037 -0.445 0.000 0.785 216 A CB 1.679 19.774 19.000 -1.508 0.000 1.221 216 A HN 0.462 nan 8.150 nan 0.000 0.463 217 V N 2.782 122.691 119.914 -0.008 0.000 2.482 217 V HA 0.508 4.628 4.120 0.000 0.000 0.295 217 V C -0.003 176.165 176.094 0.123 0.000 1.026 217 V CA -0.533 61.809 62.300 0.071 0.000 0.856 217 V CB 1.413 33.354 31.823 0.196 0.000 1.001 217 V HN 0.948 nan 8.190 nan 0.000 0.424 218 R N 3.571 124.046 120.500 -0.041 0.000 2.445 218 R HA 0.581 4.921 4.340 0.000 0.000 0.308 218 R C -2.030 174.088 176.300 -0.304 0.000 0.961 218 R CA -0.615 55.399 56.100 -0.143 0.000 0.862 218 R CB 1.601 31.819 30.300 -0.137 0.000 1.144 218 R HN 0.672 nan 8.270 nan 0.000 0.447 219 Y N 2.372 122.157 120.300 -0.858 0.000 2.329 219 Y HA 0.421 4.972 4.550 0.000 0.000 0.328 219 Y C -1.470 174.007 175.900 -0.704 0.000 0.992 219 Y CA -0.338 57.205 58.100 -0.928 0.000 1.151 219 Y CB 1.881 39.443 38.460 -1.495 0.000 1.150 219 Y HN 0.585 nan 8.280 nan 0.000 0.450 220 S N 6.009 121.156 115.700 -0.921 0.000 2.562 220 S HA 0.474 4.944 4.470 0.000 0.000 0.274 220 S C -0.903 173.381 174.600 -0.527 0.000 1.160 220 S CA -0.742 57.063 58.200 -0.658 0.000 0.933 220 S CB 0.715 63.697 63.200 -0.364 0.000 1.100 220 S HN 0.840 nan 8.310 nan 0.000 0.468 221 R N 2.779 123.061 120.500 -0.363 0.000 3.416 221 R HA -0.215 4.125 4.340 0.000 0.000 0.263 221 R C 1.113 177.296 176.300 -0.195 0.000 1.053 221 R CA 0.962 56.972 56.100 -0.151 0.000 0.705 221 R CB -2.088 28.143 30.300 -0.115 0.000 1.124 221 R HN 1.722 nan 8.270 nan 0.000 0.444 222 G N -0.169 108.437 108.800 -0.323 0.000 2.179 222 G HA2 -0.405 3.555 3.960 0.000 0.000 0.260 222 G HA3 -0.405 3.555 3.960 0.000 0.000 0.260 222 G C 0.144 174.997 174.900 -0.079 0.000 0.977 222 G CA 0.520 45.549 45.100 -0.119 0.000 0.641 222 G HN 0.482 nan 8.290 nan 0.000 0.533 223 R N 0.021 120.401 120.500 -0.200 0.000 2.229 223 R HA 0.631 4.971 4.340 0.000 0.000 0.328 223 R C -0.828 175.430 176.300 -0.071 0.000 1.009 223 R CA -0.777 55.254 56.100 -0.116 0.000 0.864 223 R CB 0.528 30.748 30.300 -0.134 0.000 1.085 223 R HN 0.244 nan 8.270 nan 0.000 0.453 224 L N 3.904 125.146 121.223 0.031 0.000 2.305 224 L HA 0.460 4.800 4.340 0.000 0.000 0.284 224 L C -1.264 175.598 176.870 -0.015 0.000 1.013 224 L CA 0.144 55.017 54.840 0.054 0.000 0.819 224 L CB 2.163 44.269 42.059 0.079 0.000 1.227 224 L HN 0.601 nan 8.230 nan 0.000 0.417 225 T N 4.415 118.940 114.554 -0.049 0.000 2.841 225 T HA 0.616 4.966 4.350 0.000 0.000 0.285 225 T C -0.848 173.810 174.700 -0.070 0.000 0.991 225 T CA -0.465 61.599 62.100 -0.060 0.000 0.966 225 T CB 1.616 70.436 68.868 -0.080 0.000 0.962 225 T HN 0.285 nan 8.240 nan 0.000 0.438 226 V N 4.894 124.772 119.914 -0.060 0.000 2.417 226 V HA 0.594 4.714 4.120 0.000 0.000 0.291 226 V C -0.260 175.801 176.094 -0.056 0.000 1.024 226 V CA -0.677 61.582 62.300 -0.069 0.000 0.861 226 V CB 1.312 33.096 31.823 -0.065 0.000 0.985 226 V HN 0.858 nan 8.190 nan 0.000 0.436 227 M N 3.682 123.233 119.600 -0.081 0.000 2.644 227 M HA 0.687 5.167 4.480 0.000 0.000 0.304 227 M C -0.243 176.173 176.300 0.194 0.000 1.215 227 M CA -0.511 54.806 55.300 0.029 0.000 0.871 227 M CB 2.741 35.328 32.600 -0.021 0.000 1.740 227 M HN 0.700 nan 8.290 nan 0.000 0.464 228 T N -2.725 112.029 114.554 0.335 0.000 2.908 228 T HA 0.616 4.967 4.350 0.000 0.000 0.290 228 T C -1.304 173.654 174.700 0.429 0.000 1.034 228 T CA -0.753 61.593 62.100 0.410 0.000 1.010 228 T CB 1.969 71.003 68.868 0.277 0.000 1.068 228 T HN 0.653 nan 8.240 nan 0.000 0.481 229 D N 1.680 122.296 120.400 0.360 0.000 2.375 229 D HA 0.360 5.000 4.640 0.000 0.000 0.259 229 D C 0.168 176.588 176.300 0.200 0.000 1.235 229 D CA -0.685 53.377 54.000 0.104 0.000 0.924 229 D CB 0.167 40.785 40.800 -0.302 0.000 1.143 229 D HN 0.572 nan 8.370 nan 0.000 0.529 230 L N 1.444 122.775 121.223 0.181 0.000 2.920 230 L HA 0.333 4.674 4.340 0.000 0.000 0.257 230 L C 1.154 178.194 176.870 0.283 0.000 1.150 230 L CA -0.063 54.916 54.840 0.230 0.000 0.959 230 L CB 0.712 42.926 42.059 0.260 0.000 1.321 230 L HN 0.114 nan 8.230 nan 0.000 0.555 231 E N 0.142 120.407 120.200 0.107 0.000 2.548 231 E HA 0.037 4.387 4.350 0.000 0.000 0.206 231 E C -0.472 175.949 176.600 -0.298 0.000 1.005 231 E CA 0.093 56.495 56.400 0.002 0.000 0.951 231 E CB 0.407 30.117 29.700 0.016 0.000 1.035 231 E HN 0.160 nan 8.360 nan 0.000 0.470 232 D N 1.270 121.427 120.400 -0.405 0.000 2.746 232 D HA -0.171 4.469 4.640 0.000 0.000 0.236 232 D C 0.144 176.288 176.300 -0.260 0.000 1.129 232 D CA 0.739 54.458 54.000 -0.468 0.000 0.691 232 D CB -0.918 39.360 40.800 -0.871 0.000 1.077 232 D HN 0.158 nan 8.370 nan 0.000 0.432 233 K N 0.132 120.414 120.400 -0.197 0.000 2.402 233 K HA 0.124 4.444 4.320 0.000 0.000 0.204 233 K C 0.693 177.177 176.600 -0.194 0.000 1.056 233 K CA 0.060 56.248 56.287 -0.164 0.000 1.069 233 K CB 0.371 32.797 32.500 -0.122 0.000 0.888 233 K HN 0.172 nan 8.250 nan 0.000 0.546 234 N N 3.074 121.621 118.700 -0.255 0.000 2.727 234 N HA -0.215 4.525 4.740 0.000 0.000 0.249 234 N C -1.309 173.968 175.510 -0.387 0.000 1.048 234 N CA 1.266 54.109 53.050 -0.345 0.000 0.714 234 N CB -0.844 37.485 38.487 -0.262 0.000 0.959 234 N HN 0.617 nan 8.380 nan 0.000 0.544 235 E N -1.550 118.410 120.200 -0.400 0.000 2.383 235 E HA 0.380 4.730 4.350 0.000 0.000 0.275 235 E C -1.130 175.264 176.600 -0.345 0.000 0.918 235 E CA -1.021 55.167 56.400 -0.353 0.000 0.764 235 E CB 0.544 30.150 29.700 -0.157 0.000 1.252 235 E HN 0.263 nan 8.360 nan 0.000 0.449 236 W N 2.542 123.795 121.300 -0.079 0.000 2.357 236 W HA 0.300 4.960 4.660 0.000 0.000 0.317 236 W C 0.330 176.833 176.519 -0.027 0.000 1.101 236 W CA -0.779 56.532 57.345 -0.058 0.000 1.380 236 W CB 1.101 30.518 29.460 -0.072 0.000 1.266 236 W HN 0.321 nan 8.180 nan 0.000 0.419 237 K N 4.060 124.605 120.400 0.242 0.000 2.234 237 K HA 0.087 4.407 4.320 0.000 0.000 0.282 237 K C 0.354 177.035 176.600 0.135 0.000 1.039 237 K CA -0.553 55.822 56.287 0.147 0.000 0.928 237 K CB 0.586 33.151 32.500 0.108 0.000 1.039 237 K HN 0.446 nan 8.250 nan 0.000 0.470 238 N N 3.734 122.486 118.700 0.086 0.000 2.492 238 N HA -0.054 4.686 4.740 0.000 0.000 0.262 238 N C 0.167 175.702 175.510 0.042 0.000 1.202 238 N CA -0.075 53.008 53.050 0.054 0.000 0.926 238 N CB 1.025 39.531 38.487 0.032 0.000 1.078 238 N HN 0.728 nan 8.380 nan 0.000 0.454 239 c N 4.365 122.978 118.600 0.021 0.000 2.341 239 c HA 0.491 5.061 4.570 0.000 0.000 0.372 239 c C 0.331 174.408 174.090 -0.021 0.000 1.430 239 c CA -0.078 56.249 56.329 -0.004 0.000 2.316 239 c CB -0.245 42.256 42.510 -0.014 0.000 2.416 239 c HN 0.710 nan 8.230 nan 0.000 0.583 240 I N 1.678 122.235 120.570 -0.022 0.000 2.619 240 I HA 0.446 4.617 4.170 0.000 0.000 0.292 240 I C -1.767 174.343 176.117 -0.012 0.000 1.100 240 I CA -0.044 61.246 61.300 -0.017 0.000 1.043 240 I CB 1.923 39.905 38.000 -0.029 0.000 1.239 240 I HN 0.150 nan 8.210 nan 0.000 0.420 241 D N 6.960 127.360 120.400 -0.000 0.000 2.375 241 D HA 0.489 5.129 4.640 0.000 0.000 0.241 241 D C -1.259 175.045 176.300 0.006 0.000 1.361 241 D CA -0.153 53.844 54.000 -0.005 0.000 0.995 241 D CB 1.200 41.996 40.800 -0.007 0.000 1.312 241 D HN 0.469 nan 8.370 nan 0.000 0.576 242 I N -0.181 120.393 120.570 0.006 0.000 2.892 242 I HA 0.804 4.974 4.170 0.000 0.000 0.306 242 I C -0.208 175.907 176.117 -0.003 0.000 1.078 242 I CA -0.735 60.573 61.300 0.014 0.000 1.032 242 I CB 2.366 40.386 38.000 0.033 0.000 1.229 242 I HN 0.190 nan 8.210 nan 0.000 0.435 243 T N -0.781 113.764 114.554 -0.015 0.000 2.910 243 T HA 0.714 5.064 4.350 0.000 0.000 0.287 243 T C 0.732 175.391 174.700 -0.069 0.000 1.050 243 T CA -0.281 61.798 62.100 -0.034 0.000 1.011 243 T CB 1.205 70.052 68.868 -0.034 0.000 1.195 243 T HN 1.890 nan 8.240 nan 0.000 0.540 244 G N -0.368 108.391 108.800 -0.070 0.000 2.143 244 G HA2 -0.188 3.773 3.960 0.000 0.000 0.248 244 G HA3 -0.188 3.773 3.960 0.000 0.000 0.248 244 G C -0.017 174.817 174.900 -0.110 0.000 0.991 244 G CA -0.045 44.987 45.100 -0.113 0.000 0.689 244 G HN 1.132 nan 8.290 nan 0.000 0.522 245 V N 1.030 120.939 119.914 -0.008 0.000 2.408 245 V HA 0.443 4.563 4.120 0.000 0.000 0.267 245 V C 0.939 177.133 176.094 0.167 0.000 1.047 245 V CA -0.146 62.192 62.300 0.063 0.000 0.937 245 V CB 1.077 32.982 31.823 0.136 0.000 0.999 245 V HN 0.365 nan 8.190 nan 0.000 0.472 246 R N 5.480 126.031 120.500 0.085 0.000 2.265 246 R HA 0.740 5.080 4.340 0.000 0.000 0.328 246 R C -1.224 175.133 176.300 0.095 0.000 0.969 246 R CA -0.447 55.715 56.100 0.104 0.000 0.832 246 R CB 1.259 31.570 30.300 0.018 0.000 1.139 246 R HN 0.606 nan 8.270 nan 0.000 0.457 247 L N 4.850 126.165 121.223 0.154 0.000 2.431 247 L HA 0.564 4.905 4.340 0.000 0.000 0.266 247 L C -2.210 174.727 176.870 0.111 0.000 0.978 247 L CA -2.253 52.632 54.840 0.074 0.000 0.822 247 L CB 2.635 44.668 42.059 -0.043 0.000 1.310 247 L HN 0.424 nan 8.230 nan 0.000 0.409 248 P HA 0.169 nan 4.420 nan 0.000 0.276 248 P C -0.541 176.749 177.300 -0.017 0.000 1.261 248 P CA -0.337 62.709 63.100 -0.091 0.000 0.800 248 P CB 0.752 32.259 31.700 -0.321 0.000 1.066 249 T N -4.191 110.435 114.554 0.120 0.000 2.816 249 T HA 0.472 4.822 4.350 0.000 0.000 0.282 249 T C 1.118 175.695 174.700 -0.206 0.000 0.993 249 T CA 0.269 62.417 62.100 0.081 0.000 0.994 249 T CB 0.078 69.073 68.868 0.212 0.000 1.025 249 T HN 0.821 nan 8.240 nan 0.000 0.529 250 G N -0.434 108.009 108.800 -0.595 0.000 2.157 250 G HA2 -0.178 3.782 3.960 0.000 0.000 0.239 250 G HA3 -0.178 3.782 3.960 0.000 0.000 0.239 250 G C -0.183 174.369 174.900 -0.580 0.000 0.982 250 G CA -0.145 44.376 45.100 -0.966 0.000 0.650 250 G HN 0.711 nan 8.290 nan 0.000 0.527 251 Y N -0.446 119.362 120.300 -0.821 0.000 2.392 251 Y HA 0.701 5.252 4.550 0.000 0.000 0.323 251 Y C 0.624 175.934 175.900 -0.983 0.000 1.291 251 Y CA -2.077 55.442 58.100 -0.968 0.000 1.345 251 Y CB 0.520 38.069 38.460 -1.518 0.000 1.320 251 Y HN 0.126 nan 8.280 nan 0.000 0.518 252 Y N 0.298 120.328 120.300 -0.449 0.000 2.330 252 Y HA 0.343 4.893 4.550 0.000 0.000 0.336 252 Y C -0.654 175.180 175.900 -0.110 0.000 1.036 252 Y CA -0.767 57.214 58.100 -0.199 0.000 1.125 252 Y CB 0.615 39.082 38.460 0.011 0.000 1.194 252 Y HN 0.248 nan 8.280 nan 0.000 0.469 253 F N 1.753 121.845 119.950 0.237 0.000 2.443 253 F HA 0.539 5.066 4.527 0.000 0.000 0.353 253 F C 0.873 176.814 175.800 0.235 0.000 1.101 253 F CA 0.043 58.174 58.000 0.219 0.000 1.226 253 F CB 0.726 39.794 39.000 0.114 0.000 1.140 253 F HN 0.547 nan 8.300 nan 0.000 0.557 254 G N 0.482 109.329 108.800 0.079 0.000 2.682 254 G HA2 0.772 4.732 3.960 0.000 0.000 0.290 254 G HA3 0.772 4.732 3.960 0.000 0.000 0.290 254 G C -2.207 172.448 174.900 -0.408 0.000 1.425 254 G CA -0.679 44.045 45.100 -0.626 0.000 0.807 254 G HN 0.841 nan 8.290 nan 0.000 0.482 255 A N -0.332 122.197 122.820 -0.486 0.000 2.486 255 A HA 0.944 5.264 4.320 0.000 0.000 0.300 255 A C -0.183 177.312 177.584 -0.149 0.000 1.048 255 A CA 0.115 52.016 52.037 -0.227 0.000 0.696 255 A CB 1.727 20.595 19.000 -0.219 0.000 1.278 255 A HN 2.148 nan 8.150 nan 0.000 0.405 256 S N 0.100 115.827 115.700 0.044 0.000 2.618 256 S HA 0.956 5.426 4.470 0.000 0.000 0.277 256 S C -0.454 174.188 174.600 0.071 0.000 1.138 256 S CA -0.118 58.159 58.200 0.128 0.000 0.844 256 S CB 1.759 65.170 63.200 0.351 0.000 1.127 256 S HN 2.388 nan 8.310 nan 0.000 0.474 257 A N 0.099 122.948 122.820 0.047 0.000 2.527 257 A HA 1.009 5.329 4.320 0.000 0.000 0.293 257 A C -0.148 177.423 177.584 -0.022 0.000 1.117 257 A CA -0.540 51.446 52.037 -0.085 0.000 0.723 257 A CB 1.403 20.221 19.000 -0.304 0.000 1.313 257 A HN 1.824 nan 8.150 nan 0.000 0.411 258 G N -0.318 108.442 108.800 -0.067 0.000 2.667 258 G HA2 0.702 4.662 3.960 0.000 0.000 0.298 258 G HA3 0.702 4.662 3.960 0.000 0.000 0.298 258 G C -0.654 174.265 174.900 0.032 0.000 1.377 258 G CA 0.160 45.259 45.100 -0.002 0.000 0.964 258 G HN 1.423 nan 8.290 nan 0.000 0.493 259 T N -1.266 113.326 114.554 0.062 0.000 2.907 259 T HA 0.845 5.195 4.350 0.000 0.000 0.292 259 T C 0.543 175.260 174.700 0.028 0.000 1.043 259 T CA 0.094 62.249 62.100 0.091 0.000 1.003 259 T CB 2.195 71.133 68.868 0.118 0.000 1.084 259 T HN 1.124 nan 8.240 nan 0.000 0.483 260 G N 0.380 109.186 108.800 0.011 0.000 3.364 260 G HA2 0.347 4.307 3.960 0.000 0.000 0.191 260 G HA3 0.347 4.307 3.960 0.000 0.000 0.191 260 G C 0.123 175.006 174.900 -0.028 0.000 1.352 260 G CA -0.314 44.778 45.100 -0.013 0.000 0.758 260 G HN 0.631 nan 8.290 nan 0.000 0.730 261 D N 0.262 120.629 120.400 -0.056 0.000 2.269 261 D HA 0.076 4.716 4.640 0.000 0.000 0.208 261 D C 0.785 177.030 176.300 -0.092 0.000 0.963 261 D CA 0.643 54.604 54.000 -0.066 0.000 0.864 261 D CB 0.334 41.089 40.800 -0.075 0.000 0.936 261 D HN 0.021 nan 8.370 nan 0.000 0.505 262 L N 0.033 121.176 121.223 -0.132 0.000 2.342 262 L HA 0.374 4.714 4.340 0.000 0.000 0.271 262 L C 0.330 177.182 176.870 -0.031 0.000 1.008 262 L CA -0.558 54.201 54.840 -0.135 0.000 0.818 262 L CB 2.072 43.940 42.059 -0.319 0.000 1.296 262 L HN -0.156 nan 8.230 nan 0.000 0.427 263 S N -0.381 115.328 115.700 0.015 0.000 2.720 263 S HA 0.825 5.295 4.470 0.000 0.000 0.287 263 S C -1.560 173.068 174.600 0.047 0.000 1.168 263 S CA -0.802 57.436 58.200 0.062 0.000 0.832 263 S CB 2.980 66.198 63.200 0.029 0.000 1.166 263 S HN 0.590 nan 8.310 nan 0.000 0.493 264 D N -0.322 120.056 120.400 -0.037 0.000 2.728 264 D HA 0.336 4.976 4.640 0.000 0.000 0.249 264 D C -1.695 174.359 176.300 -0.410 0.000 1.225 264 D CA -0.493 53.352 54.000 -0.259 0.000 0.748 264 D CB 1.512 42.071 40.800 -0.402 0.000 1.326 264 D HN 0.554 nan 8.370 nan 0.000 0.426 265 N N 0.755 119.141 118.700 -0.524 0.000 2.475 265 N HA 0.141 4.881 4.740 0.000 0.000 0.267 265 N C -0.714 174.462 175.510 -0.557 0.000 1.169 265 N CA 0.377 53.095 53.050 -0.554 0.000 0.947 265 N CB 0.329 38.236 38.487 -0.967 0.000 1.061 265 N HN 0.250 nan 8.380 nan 0.000 0.466 266 H N 0.565 119.581 119.070 -0.089 0.000 2.718 266 H HA 0.293 4.849 4.556 0.000 0.000 0.295 266 H C -0.909 174.424 175.328 0.008 0.000 1.051 266 H CA -0.653 55.396 56.048 0.001 0.000 1.260 266 H CB 0.745 30.529 29.762 0.036 0.000 1.403 266 H HN 0.314 nan 8.280 nan 0.000 0.488 267 D N 3.016 123.480 120.400 0.107 0.000 2.192 267 D HA 0.249 4.889 4.640 0.000 0.000 0.246 267 D C 0.107 176.459 176.300 0.087 0.000 1.042 267 D CA -0.514 53.533 54.000 0.079 0.000 0.847 267 D CB 1.940 42.745 40.800 0.008 0.000 1.186 267 D HN 0.324 nan 8.370 nan 0.000 0.461 268 I N 2.811 123.413 120.570 0.053 0.000 2.354 268 I HA 0.248 4.418 4.170 0.000 0.000 0.292 268 I C 1.232 177.346 176.117 -0.005 0.000 0.989 268 I CA -0.354 60.946 61.300 -0.000 0.000 1.188 268 I CB 1.432 39.377 38.000 -0.093 0.000 1.342 268 I HN 0.367 nan 8.210 nan 0.000 0.457 269 I N 3.593 124.125 120.570 -0.064 0.000 2.729 269 I HA -0.003 4.167 4.170 0.000 0.000 0.256 269 I C 0.737 176.920 176.117 0.110 0.000 1.115 269 I CA 0.685 61.957 61.300 -0.047 0.000 1.446 269 I CB 0.238 37.941 38.000 -0.495 0.000 1.176 269 I HN 0.708 nan 8.210 nan 0.000 0.446 270 S N 0.062 115.818 115.700 0.094 0.000 2.550 270 S HA 0.724 5.194 4.470 0.000 0.000 0.270 270 S C -0.889 173.776 174.600 0.110 0.000 1.145 270 S CA -0.856 57.437 58.200 0.155 0.000 0.852 270 S CB 2.017 65.376 63.200 0.264 0.000 1.119 270 S HN 0.017 nan 8.310 nan 0.000 0.465 271 M N 1.790 121.408 119.600 0.031 0.000 2.204 271 M HA 0.473 4.953 4.480 0.000 0.000 0.293 271 M C -1.321 175.002 176.300 0.038 0.000 0.994 271 M CA -0.358 54.953 55.300 0.019 0.000 0.925 271 M CB 2.544 35.064 32.600 -0.133 0.000 1.577 271 M HN 0.640 nan 8.290 nan 0.000 0.439 272 K N 3.514 123.930 120.400 0.025 0.000 2.450 272 K HA 0.541 4.861 4.320 0.000 0.000 0.257 272 K C -1.522 174.823 176.600 -0.425 0.000 0.953 272 K CA -0.671 55.509 56.287 -0.179 0.000 0.844 272 K CB 2.386 34.835 32.500 -0.085 0.000 1.103 272 K HN 0.538 nan 8.250 nan 0.000 0.429 273 L N 5.231 126.158 121.223 -0.493 0.000 2.272 273 L HA 0.502 4.842 4.340 0.000 0.000 0.289 273 L C -1.415 175.149 176.870 -0.510 0.000 1.032 273 L CA -0.396 54.185 54.840 -0.432 0.000 0.810 273 L CB 0.318 42.166 42.059 -0.352 0.000 1.205 273 L HN 0.553 nan 8.230 nan 0.000 0.422 274 F N 3.069 123.003 119.950 -0.025 0.000 2.458 274 F HA 0.360 4.887 4.527 0.000 0.000 0.336 274 F C 0.591 176.453 175.800 0.104 0.000 1.114 274 F CA -0.535 57.486 58.000 0.035 0.000 0.987 274 F CB 1.496 40.480 39.000 -0.026 0.000 1.130 274 F HN 0.456 nan 8.300 nan 0.000 0.458 275 Q N 4.111 124.080 119.800 0.283 0.000 2.296 275 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 275 Q C -1.157 174.899 176.000 0.093 0.000 0.981 275 Q CA -0.370 55.545 55.803 0.188 0.000 0.905 275 Q CB 0.722 29.537 28.738 0.129 0.000 1.186 275 Q HN 0.675 nan 8.270 nan 0.000 0.399 276 L N 3.996 125.253 121.223 0.056 0.000 2.326 276 L HA 0.292 4.632 4.340 0.000 0.000 0.278 276 L C -0.067 176.737 176.870 -0.110 0.000 1.092 276 L CA -0.691 54.127 54.840 -0.036 0.000 0.810 276 L CB 1.003 43.039 42.059 -0.038 0.000 1.153 276 L HN 0.585 nan 8.230 nan 0.000 0.439 277 M N 4.629 124.119 119.600 -0.182 0.000 2.497 277 M HA 0.292 4.773 4.480 0.000 0.000 0.336 277 M C -0.676 175.552 176.300 -0.120 0.000 1.378 277 M CA -0.172 55.023 55.300 -0.175 0.000 1.375 277 M CB 0.169 32.629 32.600 -0.234 0.000 1.337 277 M HN 0.209 nan 8.290 nan 0.000 0.461 278 V N 2.132 121.978 119.914 -0.114 0.000 2.588 278 V HA 0.314 4.434 4.120 0.000 0.000 0.304 278 V C 0.269 176.227 176.094 -0.227 0.000 1.042 278 V CA -1.033 61.164 62.300 -0.171 0.000 0.877 278 V CB 2.430 34.133 31.823 -0.200 0.000 0.996 278 V HN 0.670 nan 8.190 nan 0.000 0.425 279 E N 4.046 124.101 120.200 -0.242 0.000 2.360 279 E HA 0.191 4.541 4.350 0.000 0.000 0.269 279 E C -0.997 175.347 176.600 -0.426 0.000 1.022 279 E CA -0.272 56.002 56.400 -0.210 0.000 0.887 279 E CB 0.471 30.095 29.700 -0.127 0.000 0.990 279 E HN 0.687 nan 8.360 nan 0.000 0.426 280 H N 2.241 121.293 119.070 -0.031 0.000 2.600 280 H HA 0.318 4.874 4.556 0.000 0.000 0.357 280 H C -0.176 175.167 175.328 0.026 0.000 1.106 280 H CA -0.575 55.478 56.048 0.010 0.000 1.193 280 H CB 1.947 31.712 29.762 0.005 0.000 1.594 280 H HN 0.623 nan 8.280 nan 0.000 0.526 288 D N 4.116 124.531 120.400 0.025 0.000 2.393 288 D HA 0.267 4.907 4.640 0.000 0.000 0.232 288 D C 0.096 176.452 176.300 0.093 0.000 1.192 288 D CA -0.022 54.038 54.000 0.100 0.000 0.882 288 D CB 0.397 41.234 40.800 0.061 0.000 1.038 288 D HN 0.587 nan 8.370 nan 0.000 0.499 289 W N 1.618 122.924 121.300 0.009 0.000 2.525 289 W HA -0.080 4.580 4.660 0.000 0.000 0.259 289 W C 2.444 178.968 176.519 0.008 0.000 1.253 289 W CA 1.141 58.490 57.345 0.007 0.000 1.262 289 W CB -0.353 29.110 29.460 0.005 0.000 1.122 289 W HN 0.465 nan 8.180 nan 0.000 0.607 290 T N -2.753 111.939 114.554 0.230 0.000 3.085 290 T HA -0.014 4.336 4.350 0.000 0.000 0.263 290 T C 1.402 176.140 174.700 0.063 0.000 1.127 290 T CA 0.662 62.848 62.100 0.143 0.000 1.103 290 T CB -0.065 68.921 68.868 0.197 0.000 0.921 290 T HN -0.036 nan 8.240 nan 0.000 0.510 291 K N 0.603 121.032 120.400 0.048 0.000 2.358 291 K HA 0.360 4.680 4.320 0.000 0.000 0.200 291 K C 0.339 176.933 176.600 -0.010 0.000 1.030 291 K CA -0.227 56.071 56.287 0.019 0.000 1.097 291 K CB 0.384 32.894 32.500 0.015 0.000 0.862 291 K HN 0.475 nan 8.250 nan 0.000 0.534 292 I N 2.851 123.401 120.570 -0.035 0.000 2.668 292 I HA -0.076 4.094 4.170 0.000 0.000 0.285 292 I C 0.516 176.624 176.117 -0.014 0.000 1.168 292 I CA 0.459 61.725 61.300 -0.057 0.000 1.424 292 I CB 0.267 38.217 38.000 -0.083 0.000 1.377 292 I HN -0.044 nan 8.210 nan 0.000 0.560 293 E N 8.177 128.382 120.200 0.009 0.000 2.316 293 E HA 0.202 4.552 4.350 0.000 0.000 0.275 293 E C -2.242 174.398 176.600 0.067 0.000 1.029 293 E CA -1.809 54.627 56.400 0.059 0.000 0.871 293 E CB 0.369 30.102 29.700 0.056 0.000 1.022 293 E HN 0.297 nan 8.360 nan 0.000 0.418 294 P HA -0.064 nan 4.420 nan 0.000 0.263 294 P C -0.787 176.566 177.300 0.089 0.000 1.195 294 P CA 0.433 63.609 63.100 0.127 0.000 0.762 294 P CB 0.676 32.510 31.700 0.223 0.000 0.799 295 S N 1.720 117.457 115.700 0.061 0.000 2.636 295 S HA 0.643 5.113 4.470 0.000 0.000 0.268 295 S C -1.411 173.183 174.600 -0.010 0.000 1.159 295 S CA -0.740 57.484 58.200 0.040 0.000 0.815 295 S CB 0.906 64.125 63.200 0.030 0.000 1.130 295 S HN 0.061 nan 8.310 nan 0.000 0.471 296 V N 2.190 122.065 119.914 -0.065 0.000 2.638 296 V HA 0.569 4.689 4.120 0.000 0.000 0.306 296 V C -1.093 174.718 176.094 -0.471 0.000 1.052 296 V CA -0.842 61.277 62.300 -0.301 0.000 0.885 296 V CB 1.855 33.429 31.823 -0.415 0.000 0.999 296 V HN 0.888 nan 8.190 nan 0.000 0.424 297 N N 3.077 121.512 118.700 -0.442 0.000 2.473 297 N HA 0.625 5.365 4.740 0.000 0.000 0.291 297 N C -1.128 174.078 175.510 -0.507 0.000 1.083 297 N CA -0.164 52.699 53.050 -0.311 0.000 0.951 297 N CB 1.548 39.956 38.487 -0.131 0.000 1.164 297 N HN 0.472 nan 8.380 nan 0.000 0.480 298 F N 0.951 120.918 119.950 0.029 0.000 2.482 298 F HA 0.319 4.846 4.527 0.000 0.000 0.331 298 F C 0.423 176.237 175.800 0.023 0.000 1.115 298 F CA -1.149 56.868 58.000 0.029 0.000 0.955 298 F CB 1.205 40.225 39.000 0.033 0.000 1.136 298 F HN 0.180 nan 8.300 nan 0.000 0.452 299 L N 4.363 125.694 121.223 0.180 0.000 2.525 299 L HA 0.120 4.460 4.340 0.000 0.000 0.278 299 L C 0.001 176.944 176.870 0.122 0.000 1.218 299 L CA 0.162 55.070 54.840 0.115 0.000 0.878 299 L CB 0.046 42.156 42.059 0.084 0.000 1.127 299 L HN 0.527 nan 8.230 nan 0.000 0.492 300 K N 3.024 123.475 120.400 0.084 0.000 2.202 300 K HA 0.204 4.524 4.320 0.000 0.000 0.264 300 K C 0.556 177.186 176.600 0.050 0.000 1.010 300 K CA -0.393 55.934 56.287 0.066 0.000 0.940 300 K CB 0.955 33.485 32.500 0.050 0.000 0.983 300 K HN 0.797 nan 8.250 nan 0.000 0.475 301 S N 0.000 115.723 115.700 0.038 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.217 58.200 0.028 0.000 1.107 301 S CB 0.000 63.211 63.200 0.019 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517