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 1sa5_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.803 175.800 0.005 0.000 0.967 55 F CA 0.000 58.001 58.000 0.002 0.000 1.383 55 F CB 0.000 39.001 39.000 0.002 0.000 1.145 56 L N 1.884 123.232 121.223 0.208 0.000 2.442 56 L HA 0.678 5.018 4.340 0.000 0.000 0.261 56 L C 0.376 177.365 176.870 0.199 0.000 1.000 56 L CA -0.464 54.482 54.840 0.176 0.000 0.882 56 L CB 1.310 43.435 42.059 0.109 0.000 1.207 56 L HN 0.344 nan 8.230 nan 0.000 0.443 57 S N 3.673 119.459 115.700 0.143 0.000 2.571 57 S HA -0.052 4.418 4.470 0.000 0.000 0.298 57 S C 1.374 176.011 174.600 0.062 0.000 1.280 57 S CA -0.043 58.210 58.200 0.089 0.000 1.052 57 S CB 0.279 63.510 63.200 0.051 0.000 0.799 57 S HN 0.767 nan 8.310 nan 0.000 0.501 58 L N 2.760 123.923 121.223 -0.100 0.000 2.362 58 L HA -0.012 4.328 4.340 0.000 0.000 0.219 58 L C 0.645 177.254 176.870 -0.435 0.000 1.134 58 L CA 1.857 56.429 54.840 -0.448 0.000 0.807 58 L CB -0.749 41.130 42.059 -0.300 0.000 0.927 58 L HN 0.730 nan 8.230 nan 0.000 0.447 59 D N -0.931 119.364 120.400 -0.175 0.000 2.431 59 D HA 0.031 4.671 4.640 0.000 0.000 0.213 59 D C 0.740 177.024 176.300 -0.027 0.000 1.130 59 D CA 0.068 54.006 54.000 -0.104 0.000 0.834 59 D CB 0.715 41.479 40.800 -0.060 0.000 0.985 59 D HN 0.084 nan 8.370 nan 0.000 0.504 60 S N 2.372 118.084 115.700 0.021 0.000 2.549 60 S HA 0.076 4.546 4.470 0.000 0.000 0.283 60 S C -1.045 173.606 174.600 0.085 0.000 1.320 60 S CA -1.002 57.239 58.200 0.069 0.000 1.058 60 S CB 1.295 64.564 63.200 0.114 0.000 0.882 60 S HN -0.049 nan 8.310 nan 0.000 0.498 61 P HA -0.052 nan 4.420 nan 0.000 0.220 61 P C 0.876 178.218 177.300 0.070 0.000 1.148 61 P CA 1.131 64.265 63.100 0.055 0.000 0.803 61 P CB -0.428 31.293 31.700 0.035 0.000 0.782 62 T N -5.179 109.418 114.554 0.071 0.000 3.206 62 T HA 0.063 4.413 4.350 0.000 0.000 0.253 62 T C 0.371 175.108 174.700 0.061 0.000 1.042 62 T CA -0.738 61.393 62.100 0.051 0.000 0.931 62 T CB -1.253 67.630 68.868 0.025 0.000 1.029 62 T HN -0.044 nan 8.240 nan 0.000 0.564 63 Y N 1.998 122.287 120.300 -0.018 0.000 2.610 63 Y HA 0.406 4.956 4.550 -0.000 0.000 0.332 63 Y C -0.460 175.411 175.900 -0.048 0.000 1.201 63 Y CA -0.425 57.655 58.100 -0.034 0.000 1.465 63 Y CB 0.483 38.929 38.460 -0.022 0.000 1.283 63 Y HN 0.044 nan 8.280 nan 0.000 0.563 64 V N 7.562 127.038 119.914 -0.730 0.000 2.604 64 V HA 0.273 4.393 4.120 0.000 0.000 0.305 64 V C -0.106 175.528 176.094 -0.766 0.000 1.043 64 V CA -1.305 60.676 62.300 -0.532 0.000 0.888 64 V CB 1.685 33.293 31.823 -0.358 0.000 0.995 64 V HN 0.712 nan 8.190 nan 0.000 0.429 65 L N 2.815 123.833 121.223 -0.342 0.000 2.483 65 L HA 0.087 4.427 4.340 0.000 0.000 0.275 65 L C 1.056 177.723 176.870 -0.339 0.000 1.220 65 L CA 0.123 54.847 54.840 -0.194 0.000 0.833 65 L CB 0.047 42.096 42.059 -0.016 0.000 1.102 65 L HN 0.671 nan 8.230 nan 0.000 0.490 66 Y N 0.933 120.942 120.300 -0.486 0.000 2.293 66 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 66 Y C 2.427 177.905 175.900 -0.703 0.000 1.137 66 Y CA 1.289 58.883 58.100 -0.843 0.000 1.202 66 Y CB -0.329 37.233 38.460 -1.497 0.000 0.990 66 Y HN 0.528 nan 8.280 nan 0.000 0.537 67 R N -0.478 119.905 120.500 -0.196 0.000 2.285 67 R HA -0.057 4.283 4.340 0.000 0.000 0.213 67 R C 0.132 176.435 176.300 0.004 0.000 1.068 67 R CA 1.600 57.734 56.100 0.057 0.000 1.004 67 R CB -0.245 30.163 30.300 0.181 0.000 0.873 67 R HN 0.133 nan 8.270 nan 0.000 0.467 68 D N 0.736 121.086 120.400 -0.084 0.000 2.424 68 D HA 0.103 4.743 4.640 0.000 0.000 0.220 68 D C -0.330 175.911 176.300 -0.098 0.000 1.150 68 D CA 0.053 54.011 54.000 -0.070 0.000 0.831 68 D CB 0.395 41.147 40.800 -0.079 0.000 0.981 68 D HN 0.197 nan 8.370 nan 0.000 0.500 69 R N 0.406 120.839 120.500 -0.111 0.000 2.338 69 R HA 0.541 4.881 4.340 0.000 0.000 0.317 69 R C 0.955 177.275 176.300 0.033 0.000 0.968 69 R CA -0.393 55.663 56.100 -0.073 0.000 0.849 69 R CB 1.832 32.059 30.300 -0.123 0.000 1.128 69 R HN -0.125 nan 8.270 nan 0.000 0.448 70 A N 3.515 126.340 122.820 0.008 0.000 1.873 70 A HA -0.240 4.080 4.320 0.000 0.000 0.218 70 A C 1.766 179.359 177.584 0.016 0.000 1.193 70 A CA 1.865 53.910 52.037 0.015 0.000 0.629 70 A CB -0.364 18.632 19.000 -0.006 0.000 0.826 70 A HN 0.874 nan 8.150 nan 0.000 0.447 71 E N -1.556 118.632 120.200 -0.020 0.000 2.510 71 E HA -0.207 4.143 4.350 0.000 0.000 0.202 71 E C 0.746 177.217 176.600 -0.215 0.000 1.072 71 E CA 0.933 57.254 56.400 -0.132 0.000 0.883 71 E CB -0.374 29.199 29.700 -0.211 0.000 0.818 71 E HN 0.867 nan 8.360 nan 0.000 0.548 72 W N -0.221 121.056 121.300 -0.038 0.000 2.862 72 W HA 0.541 5.201 4.660 0.000 0.000 0.376 72 W C 1.962 178.534 176.519 0.088 0.000 1.028 72 W CA 0.060 57.422 57.345 0.028 0.000 1.757 72 W CB 0.581 30.022 29.460 -0.032 0.000 1.128 72 W HN 0.123 nan 8.180 nan 0.000 0.566 73 A N 0.747 123.690 122.820 0.206 0.000 2.024 73 A HA -0.279 4.041 4.320 0.000 0.000 0.220 73 A C 1.610 179.279 177.584 0.142 0.000 1.164 73 A CA 2.335 54.467 52.037 0.159 0.000 0.643 73 A CB -0.769 18.281 19.000 0.084 0.000 0.806 73 A HN 0.481 nan 8.150 nan 0.000 0.451 74 D N -1.298 119.170 120.400 0.113 0.000 2.312 74 D HA -0.013 4.627 4.640 0.000 0.000 0.211 74 D C 0.544 176.909 176.300 0.109 0.000 0.964 74 D CA 0.338 54.385 54.000 0.078 0.000 0.877 74 D CB -0.072 40.745 40.800 0.027 0.000 0.924 74 D HN 0.277 nan 8.370 nan 0.000 0.515 75 I N 1.807 122.501 120.570 0.207 0.000 2.396 75 I HA 0.196 4.366 4.170 0.000 0.000 0.292 75 I C -0.069 176.117 176.117 0.116 0.000 0.999 75 I CA -0.631 60.794 61.300 0.208 0.000 1.310 75 I CB 1.128 39.386 38.000 0.430 0.000 1.404 75 I HN 0.081 nan 8.210 nan 0.000 0.496 76 D N 7.910 128.307 120.400 -0.005 0.000 2.274 76 D HA 0.321 4.961 4.640 0.000 0.000 0.239 76 D C -2.258 173.893 176.300 -0.247 0.000 1.104 76 D CA -1.050 52.898 54.000 -0.087 0.000 0.840 76 D CB 1.655 42.420 40.800 -0.058 0.000 1.100 76 D HN 0.186 nan 8.370 nan 0.000 0.477 77 P HA 0.027 nan 4.420 nan 0.000 0.269 77 P C -0.405 176.708 177.300 -0.312 0.000 1.209 77 P CA -0.356 62.362 63.100 -0.637 0.000 0.776 77 P CB 0.810 32.068 31.700 -0.736 0.000 0.876 78 V N 4.894 124.648 119.914 -0.267 0.000 2.294 78 V HA 0.246 4.366 4.120 0.000 0.000 0.272 78 V C -1.774 174.249 176.094 -0.119 0.000 1.027 78 V CA -1.808 60.394 62.300 -0.162 0.000 0.823 78 V CB 0.723 32.454 31.823 -0.153 0.000 1.030 78 V HN 0.603 nan 8.190 nan 0.000 0.457 79 P HA 0.017 nan 4.420 nan 0.000 0.270 79 P C -0.493 176.795 177.300 -0.020 0.000 1.223 79 P CA -0.262 62.814 63.100 -0.040 0.000 0.785 79 P CB 0.918 32.605 31.700 -0.021 0.000 0.923 80 Q N 1.459 121.265 119.800 0.009 0.000 2.297 80 Q HA 0.032 4.372 4.340 0.000 0.000 0.267 80 Q C 0.260 176.276 176.000 0.027 0.000 1.006 80 Q CA -0.292 55.526 55.803 0.025 0.000 0.896 80 Q CB -0.029 28.743 28.738 0.057 0.000 1.186 80 Q HN 0.220 nan 8.270 nan 0.000 0.392 81 N N 3.712 122.421 118.700 0.016 0.000 3.103 81 N HA -0.010 4.730 4.740 0.000 0.000 0.305 81 N C -0.726 174.797 175.510 0.021 0.000 1.232 81 N CA 0.110 53.167 53.050 0.013 0.000 1.190 81 N CB 0.181 38.670 38.487 0.003 0.000 1.461 81 N HN 0.549 nan 8.380 nan 0.000 0.538 82 D N 0.804 121.222 120.400 0.030 0.000 2.363 82 D HA 0.168 4.808 4.640 0.000 0.000 0.226 82 D C 0.996 177.305 176.300 0.016 0.000 1.020 82 D CA 0.965 54.982 54.000 0.029 0.000 0.892 82 D CB -0.145 40.678 40.800 0.038 0.000 0.900 82 D HN 0.638 nan 8.370 nan 0.000 0.531 83 G N 0.270 109.077 108.800 0.012 0.000 2.728 83 G HA2 -0.223 3.737 3.960 0.000 0.000 0.294 83 G HA3 -0.223 3.737 3.960 0.000 0.000 0.294 83 G C -1.601 173.302 174.900 0.005 0.000 1.342 83 G CA -0.401 44.704 45.100 0.007 0.000 0.866 83 G HN 0.065 nan 8.290 nan 0.000 0.534 84 P HA 0.120 nan 4.420 nan 0.000 0.214 84 P C 1.052 178.352 177.300 -0.001 0.000 1.162 84 P CA 1.911 65.011 63.100 0.001 0.000 0.879 84 P CB 0.001 31.701 31.700 0.000 0.000 0.786 85 S N -1.240 114.459 115.700 -0.002 0.000 2.542 85 S HA 0.534 5.004 4.470 0.000 0.000 0.245 85 S C -2.670 171.926 174.600 -0.007 0.000 1.325 85 S CA -1.427 56.770 58.200 -0.005 0.000 1.176 85 S CB 0.238 63.435 63.200 -0.006 0.000 1.045 85 S HN -0.117 nan 8.310 nan 0.000 0.481 86 P HA 0.355 nan 4.420 nan 0.000 0.268 86 P C -0.384 176.904 177.300 -0.020 0.000 1.208 86 P CA -0.533 62.560 63.100 -0.012 0.000 0.777 86 P CB 0.555 32.246 31.700 -0.015 0.000 0.875 87 V N -1.454 118.448 119.914 -0.021 0.000 3.001 87 V HA 0.484 4.604 4.120 0.000 0.000 0.314 87 V C 0.481 176.555 176.094 -0.035 0.000 1.099 87 V CA -0.947 61.338 62.300 -0.025 0.000 0.989 87 V CB 1.453 33.266 31.823 -0.017 0.000 1.040 87 V HN 0.642 nan 8.190 nan 0.000 0.434 88 V N -1.378 118.510 119.914 -0.043 0.000 4.931 88 V HA -0.254 3.866 4.120 0.000 0.000 0.254 88 V C 0.303 176.347 176.094 -0.083 0.000 0.620 88 V CA 1.706 63.971 62.300 -0.057 0.000 0.715 88 V CB -2.423 29.376 31.823 -0.040 0.000 0.589 88 V HN 1.492 nan 8.190 nan 0.000 0.982 89 Q N 0.713 120.455 119.800 -0.096 0.000 2.295 89 Q HA 0.611 4.951 4.340 0.000 0.000 0.259 89 Q C 0.024 175.878 176.000 -0.244 0.000 0.976 89 Q CA -0.668 55.051 55.803 -0.139 0.000 0.923 89 Q CB 0.946 29.622 28.738 -0.103 0.000 1.185 89 Q HN 0.854 nan 8.270 nan 0.000 0.410 90 I N 4.745 125.062 120.570 -0.420 0.000 2.342 90 I HA 0.128 4.298 4.170 0.000 0.000 0.291 90 I C 0.062 175.669 176.117 -0.850 0.000 1.010 90 I CA -0.722 60.200 61.300 -0.629 0.000 1.308 90 I CB 1.025 38.558 38.000 -0.778 0.000 1.400 90 I HN 0.577 nan 8.210 nan 0.000 0.488 91 I N 7.765 128.031 120.570 -0.506 0.000 2.270 91 I HA 0.091 4.261 4.170 0.000 0.000 0.300 91 I C 0.177 176.101 176.117 -0.323 0.000 1.186 91 I CA -0.226 60.865 61.300 -0.348 0.000 1.431 91 I CB -1.576 36.316 38.000 -0.180 0.000 1.485 91 I HN 0.401 nan 8.210 nan 0.000 0.650 92 Y N 2.691 122.901 120.300 -0.151 0.000 2.607 92 Y HA 0.054 4.604 4.550 0.000 0.000 0.348 92 Y C 1.668 177.533 175.900 -0.057 0.000 1.261 92 Y CA -0.129 57.856 58.100 -0.192 0.000 1.480 92 Y CB 0.280 38.650 38.460 -0.149 0.000 1.358 92 Y HN 0.564 nan 8.280 nan 0.000 0.630 93 S N -0.063 115.737 115.700 0.167 0.000 2.624 93 S HA 0.082 4.552 4.470 0.000 0.000 0.263 93 S C 1.016 175.735 174.600 0.198 0.000 1.287 93 S CA -0.488 57.801 58.200 0.147 0.000 0.990 93 S CB 1.287 64.570 63.200 0.140 0.000 0.950 93 S HN 0.854 nan 8.310 nan 0.000 0.561 94 E N 0.886 121.176 120.200 0.151 0.000 2.077 94 E HA -0.178 4.172 4.350 0.000 0.000 0.193 94 E C 1.837 178.543 176.600 0.178 0.000 0.989 94 E CA 1.244 57.733 56.400 0.149 0.000 0.800 94 E CB -0.131 29.638 29.700 0.114 0.000 0.746 94 E HN 0.689 nan 8.360 nan 0.000 0.452 95 K N -0.266 120.244 120.400 0.184 0.000 2.026 95 K HA -0.168 4.152 4.320 0.000 0.000 0.208 95 K C 2.004 178.720 176.600 0.194 0.000 1.048 95 K CA 1.453 57.856 56.287 0.194 0.000 0.929 95 K CB -0.302 32.280 32.500 0.136 0.000 0.713 95 K HN 0.143 nan 8.250 nan 0.000 0.439 96 F N 1.742 121.739 119.950 0.079 0.000 2.051 96 F HA -0.230 4.297 4.527 0.000 0.000 0.296 96 F C 2.662 178.484 175.800 0.037 0.000 1.122 96 F CA 1.459 59.504 58.000 0.075 0.000 1.201 96 F CB -0.023 39.026 39.000 0.082 0.000 0.978 96 F HN -0.110 nan 8.300 nan 0.000 0.472 97 R N 0.272 120.980 120.500 0.347 0.000 2.105 97 R HA -0.227 4.113 4.340 0.000 0.000 0.239 97 R C 1.953 178.316 176.300 0.105 0.000 1.135 97 R CA 2.124 58.314 56.100 0.150 0.000 0.967 97 R CB -0.707 29.692 30.300 0.165 0.000 0.861 97 R HN 0.450 nan 8.270 nan 0.000 0.442 98 D N -0.561 119.913 120.400 0.124 0.000 2.097 98 D HA -0.137 4.503 4.640 0.000 0.000 0.195 98 D C 1.846 178.164 176.300 0.029 0.000 0.989 98 D CA 1.480 55.555 54.000 0.124 0.000 0.827 98 D CB 0.085 40.971 40.800 0.144 0.000 0.966 98 D HN 0.071 nan 8.370 nan 0.000 0.456 99 V N -0.287 119.559 119.914 -0.114 0.000 2.295 99 V HA -0.241 3.879 4.120 0.000 0.000 0.246 99 V C 1.974 177.788 176.094 -0.468 0.000 1.049 99 V CA 1.640 63.675 62.300 -0.443 0.000 1.024 99 V CB -0.762 30.769 31.823 -0.486 0.000 0.648 99 V HN 0.326 nan 8.190 nan 0.000 0.447 100 Y N 0.151 120.275 120.300 -0.293 0.000 2.439 100 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 100 Y C 2.314 178.147 175.900 -0.111 0.000 1.130 100 Y CA 1.307 59.286 58.100 -0.201 0.000 1.254 100 Y CB -0.241 38.055 38.460 -0.274 0.000 1.000 100 Y HN 0.321 nan 8.280 nan 0.000 0.554 101 D N -1.438 118.948 120.400 -0.023 0.000 2.149 101 D HA -0.162 4.478 4.640 0.000 0.000 0.201 101 D C 1.553 177.697 176.300 -0.259 0.000 0.972 101 D CA 1.386 55.321 54.000 -0.109 0.000 0.835 101 D CB -0.290 40.449 40.800 -0.102 0.000 0.966 101 D HN 0.333 nan 8.370 nan 0.000 0.476 102 Y N -0.815 119.316 120.300 -0.282 0.000 2.365 102 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 102 Y C 1.938 177.635 175.900 -0.338 0.000 1.119 102 Y CA 0.200 58.081 58.100 -0.366 0.000 1.203 102 Y CB -0.276 37.766 38.460 -0.696 0.000 1.026 102 Y HN -0.074 nan 8.280 nan 0.000 0.549 103 F N 1.040 120.773 119.950 -0.362 0.000 2.102 103 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 103 F C 2.234 177.866 175.800 -0.280 0.000 1.105 103 F CA 1.512 59.289 58.000 -0.371 0.000 1.239 103 F CB -0.390 38.278 39.000 -0.554 0.000 0.991 103 F HN -0.195 nan 8.300 nan 0.000 0.474 104 R N 0.098 120.385 120.500 -0.356 0.000 2.127 104 R HA -0.171 4.169 4.340 0.000 0.000 0.238 104 R C 2.401 178.467 176.300 -0.389 0.000 1.134 104 R CA 1.197 57.069 56.100 -0.381 0.000 0.975 104 R CB -0.733 29.472 30.300 -0.158 0.000 0.865 104 R HN 0.445 nan 8.270 nan 0.000 0.447 105 A N 0.596 123.227 122.820 -0.317 0.000 1.854 105 A HA -0.113 4.207 4.320 0.000 0.000 0.214 105 A C 2.340 179.796 177.584 -0.213 0.000 1.192 105 A CA 1.565 53.466 52.037 -0.228 0.000 0.611 105 A CB -0.650 18.238 19.000 -0.188 0.000 0.832 105 A HN 0.192 nan 8.150 nan 0.000 0.442 106 V N -1.371 118.418 119.914 -0.208 0.000 2.332 106 V HA -0.230 3.890 4.120 0.000 0.000 0.248 106 V C 2.395 178.235 176.094 -0.423 0.000 1.055 106 V CA 1.898 64.109 62.300 -0.148 0.000 1.038 106 V CB -1.320 30.527 31.823 0.039 0.000 0.651 106 V HN 0.378 nan 8.190 nan 0.000 0.450 107 L N 0.487 121.178 121.223 -0.887 0.000 2.012 107 L HA -0.191 4.149 4.340 0.000 0.000 0.210 107 L C 2.715 179.289 176.870 -0.493 0.000 1.073 107 L CA 2.580 56.778 54.840 -1.070 0.000 0.748 107 L CB -0.902 40.392 42.059 -1.275 0.000 0.891 107 L HN 0.507 nan 8.230 nan 0.000 0.431 108 Q N -0.537 119.042 119.800 -0.369 0.000 2.061 108 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 108 Q C 2.102 178.029 176.000 -0.121 0.000 0.984 108 Q CA 2.047 57.729 55.803 -0.202 0.000 0.846 108 Q CB -0.065 28.569 28.738 -0.172 0.000 0.902 108 Q HN 0.493 nan 8.270 nan 0.000 0.421 109 R N 0.478 120.915 120.500 -0.105 0.000 2.313 109 R HA -0.009 4.331 4.340 0.000 0.000 0.199 109 R C -0.024 176.279 176.300 0.005 0.000 0.958 109 R CA 0.597 56.675 56.100 -0.037 0.000 1.047 109 R CB 0.029 30.319 30.300 -0.016 0.000 0.955 109 R HN 0.274 nan 8.270 nan 0.000 0.481 110 D N 2.344 122.742 120.400 -0.004 0.000 2.697 110 D HA -0.219 4.421 4.640 0.000 0.000 0.235 110 D C -0.660 175.761 176.300 0.201 0.000 1.167 110 D CA 0.713 54.799 54.000 0.142 0.000 0.656 110 D CB -0.695 40.186 40.800 0.135 0.000 1.025 110 D HN 0.492 nan 8.370 nan 0.000 0.419 111 E N 0.984 121.307 120.200 0.205 0.000 2.129 111 E HA 0.103 4.453 4.350 0.000 0.000 0.283 111 E C -0.129 176.610 176.600 0.233 0.000 1.080 111 E CA -0.482 56.021 56.400 0.171 0.000 0.867 111 E CB 0.462 30.237 29.700 0.125 0.000 1.056 111 E HN 0.242 nan 8.360 nan 0.000 0.404 112 R N 3.712 124.278 120.500 0.110 0.000 2.825 112 R HA 0.165 4.505 4.340 0.000 0.000 0.261 112 R C -0.552 175.746 176.300 -0.003 0.000 1.341 112 R CA -0.275 55.837 56.100 0.021 0.000 1.353 112 R CB 0.472 30.753 30.300 -0.032 0.000 1.191 112 R HN 0.489 nan 8.270 nan 0.000 0.590 113 S N -0.822 114.896 115.700 0.030 0.000 2.634 113 S HA 0.198 4.668 4.470 0.000 0.000 0.296 113 S C 0.804 175.422 174.600 0.029 0.000 1.104 113 S CA -0.956 57.243 58.200 -0.002 0.000 0.920 113 S CB 2.249 65.430 63.200 -0.031 0.000 1.111 113 S HN 0.338 nan 8.310 nan 0.000 0.493 114 E N 1.386 121.582 120.200 -0.006 0.000 2.153 114 E HA -0.183 4.167 4.350 0.000 0.000 0.194 114 E C 2.064 178.714 176.600 0.083 0.000 0.988 114 E CA 1.959 58.382 56.400 0.038 0.000 0.811 114 E CB -0.221 29.466 29.700 -0.021 0.000 0.746 114 E HN 0.762 nan 8.360 nan 0.000 0.466 115 R N -0.333 120.163 120.500 -0.006 0.000 2.119 115 R HA 0.164 4.504 4.340 0.000 0.000 0.222 115 R C 2.265 178.742 176.300 0.294 0.000 1.088 115 R CA 1.107 57.221 56.100 0.022 0.000 0.984 115 R CB -0.467 29.622 30.300 -0.353 0.000 0.884 115 R HN 0.112 nan 8.270 nan 0.000 0.447 116 A N 1.296 124.278 122.820 0.270 0.000 1.898 116 A HA -0.116 4.204 4.320 0.000 0.000 0.216 116 A C 1.958 179.744 177.584 0.337 0.000 1.181 116 A CA 0.965 53.251 52.037 0.415 0.000 0.620 116 A CB -0.683 18.559 19.000 0.403 0.000 0.819 116 A HN 0.430 nan 8.150 nan 0.000 0.442 117 F N 1.054 121.053 119.950 0.081 0.000 2.069 117 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 117 F C 2.100 177.890 175.800 -0.017 0.000 1.113 117 F CA 2.178 60.177 58.000 -0.002 0.000 1.214 117 F CB -0.349 38.622 39.000 -0.049 0.000 0.978 117 F HN 0.145 nan 8.300 nan 0.000 0.474 118 K N -0.244 120.115 120.400 -0.069 0.000 2.147 118 K HA -0.180 4.140 4.320 0.000 0.000 0.205 118 K C 1.969 178.504 176.600 -0.109 0.000 1.049 118 K CA 1.428 57.601 56.287 -0.190 0.000 0.936 118 K CB -0.579 31.887 32.500 -0.056 0.000 0.722 118 K HN 0.293 nan 8.250 nan 0.000 0.446 119 L N 1.510 122.768 121.223 0.058 0.000 2.083 119 L HA -0.172 4.168 4.340 0.000 0.000 0.209 119 L C 2.300 179.038 176.870 -0.220 0.000 1.083 119 L CA 2.147 56.965 54.840 -0.036 0.000 0.752 119 L CB -0.999 41.057 42.059 -0.006 0.000 0.899 119 L HN 0.292 nan 8.230 nan 0.000 0.433 120 T N -2.858 111.582 114.554 -0.190 0.000 2.833 120 T HA -0.257 4.093 4.350 0.000 0.000 0.269 120 T C 2.077 176.488 174.700 -0.482 0.000 1.054 120 T CA 1.302 63.205 62.100 -0.329 0.000 1.135 120 T CB -0.612 68.136 68.868 -0.201 0.000 0.869 120 T HN 0.470 nan 8.240 nan 0.000 0.466 121 R N 1.246 121.456 120.500 -0.484 0.000 2.081 121 R HA -0.137 4.203 4.340 0.000 0.000 0.235 121 R C 1.722 177.839 176.300 -0.305 0.000 1.131 121 R CA 1.952 57.777 56.100 -0.459 0.000 0.960 121 R CB -0.409 29.584 30.300 -0.512 0.000 0.856 121 R HN 0.367 nan 8.270 nan 0.000 0.436 122 D N 0.172 120.411 120.400 -0.267 0.000 2.149 122 D HA -0.066 4.574 4.640 0.000 0.000 0.201 122 D C 1.714 177.801 176.300 -0.354 0.000 0.972 122 D CA 1.341 55.208 54.000 -0.222 0.000 0.835 122 D CB -0.148 40.597 40.800 -0.092 0.000 0.966 122 D HN 0.377 nan 8.370 nan 0.000 0.476 123 A N 0.713 123.214 122.820 -0.532 0.000 1.930 123 A HA -0.099 4.221 4.320 0.000 0.000 0.217 123 A C 2.333 179.624 177.584 -0.487 0.000 1.175 123 A CA 0.717 52.295 52.037 -0.765 0.000 0.627 123 A CB -0.592 17.704 19.000 -1.174 0.000 0.815 123 A HN 0.168 nan 8.150 nan 0.000 0.443 124 I N -0.934 119.337 120.570 -0.497 0.000 2.252 124 I HA -0.211 3.959 4.170 0.000 0.000 0.245 124 I C 2.517 178.512 176.117 -0.203 0.000 1.102 124 I CA 1.583 62.609 61.300 -0.456 0.000 1.385 124 I CB -0.206 37.357 38.000 -0.728 0.000 1.064 124 I HN 0.465 nan 8.210 nan 0.000 0.414 125 E N 0.884 120.982 120.200 -0.170 0.000 2.204 125 E HA -0.175 4.175 4.350 0.000 0.000 0.194 125 E C 2.290 178.857 176.600 -0.055 0.000 0.989 125 E CA 0.763 57.115 56.400 -0.080 0.000 0.824 125 E CB 0.120 29.774 29.700 -0.077 0.000 0.756 125 E HN 0.451 nan 8.360 nan 0.000 0.477 126 L N 0.151 121.314 121.223 -0.100 0.000 2.156 126 L HA -0.047 4.293 4.340 0.000 0.000 0.208 126 L C 0.826 177.759 176.870 0.106 0.000 1.095 126 L CA 0.510 55.331 54.840 -0.031 0.000 0.770 126 L CB 0.144 42.051 42.059 -0.254 0.000 0.914 126 L HN 0.070 nan 8.230 nan 0.000 0.439 127 N N -0.799 117.931 118.700 0.049 0.000 2.827 127 N HA 0.193 4.933 4.740 0.000 0.000 0.240 127 N C 0.207 175.767 175.510 0.083 0.000 1.352 127 N CA 0.221 53.341 53.050 0.117 0.000 0.760 127 N CB 1.044 39.627 38.487 0.161 0.000 1.426 127 N HN 0.012 nan 8.380 nan 0.000 0.561 128 A N 1.757 124.650 122.820 0.121 0.000 2.186 128 A HA 0.106 4.426 4.320 0.000 0.000 0.219 128 A C 1.728 179.549 177.584 0.395 0.000 1.159 128 A CA 1.564 53.750 52.037 0.248 0.000 0.680 128 A CB -0.285 18.859 19.000 0.240 0.000 0.787 128 A HN 0.662 nan 8.150 nan 0.000 0.467 129 A N -0.464 122.513 122.820 0.262 0.000 2.251 129 A HA 0.095 4.415 4.320 0.000 0.000 0.209 129 A C 0.992 178.748 177.584 0.287 0.000 1.187 129 A CA -0.112 52.094 52.037 0.283 0.000 0.823 129 A CB -0.341 18.789 19.000 0.216 0.000 0.846 129 A HN 0.411 nan 8.150 nan 0.000 0.486 130 N N 1.042 119.857 118.700 0.191 0.000 2.466 130 N HA 0.057 4.797 4.740 0.000 0.000 0.263 130 N C 0.735 176.318 175.510 0.121 0.000 1.178 130 N CA -0.170 52.898 53.050 0.029 0.000 0.983 130 N CB 0.110 38.556 38.487 -0.068 0.000 1.331 130 N HN 0.546 nan 8.380 nan 0.000 0.500 131 Y N 1.840 122.306 120.300 0.276 0.000 2.333 131 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 131 Y C 1.842 177.937 175.900 0.326 0.000 1.144 131 Y CA 0.831 59.136 58.100 0.342 0.000 1.228 131 Y CB -0.858 37.732 38.460 0.216 0.000 0.985 131 Y HN 0.191 nan 8.280 nan 0.000 0.542 132 T N 0.431 114.818 114.554 -0.279 0.000 2.788 132 T HA -0.139 4.211 4.350 0.000 0.000 0.268 132 T C 1.990 176.828 174.700 0.230 0.000 1.044 132 T CA 1.689 63.804 62.100 0.025 0.000 1.139 132 T CB -0.582 68.242 68.868 -0.072 0.000 0.867 132 T HN 0.305 nan 8.240 nan 0.000 0.454 133 V N -0.468 119.429 119.914 -0.029 0.000 2.453 133 V HA -0.098 4.022 4.120 0.000 0.000 0.247 133 V C 2.005 178.098 176.094 -0.001 0.000 1.048 133 V CA 1.128 63.286 62.300 -0.236 0.000 1.049 133 V CB -0.630 30.733 31.823 -0.767 0.000 0.672 133 V HN 0.598 nan 8.190 nan 0.000 0.457 134 W N -0.559 120.797 121.300 0.093 0.000 2.363 134 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 134 W C 2.622 179.285 176.519 0.240 0.000 1.212 134 W CA 1.609 59.018 57.345 0.107 0.000 1.260 134 W CB -0.384 29.145 29.460 0.115 0.000 1.131 134 W HN 0.314 nan 8.180 nan 0.000 0.530 135 H N -0.973 118.384 119.070 0.479 0.000 2.353 135 H HA -0.221 4.335 4.556 0.000 0.000 0.300 135 H C 2.006 177.584 175.328 0.417 0.000 1.090 135 H CA 1.909 58.214 56.048 0.428 0.000 1.327 135 H CB -0.658 29.342 29.762 0.398 0.000 1.383 135 H HN 0.160 nan 8.280 nan 0.000 0.508 136 F N 1.918 122.087 119.950 0.365 0.000 2.186 136 F HA -0.060 4.467 4.527 0.000 0.000 0.299 136 F C 2.958 178.892 175.800 0.223 0.000 1.090 136 F CA 1.343 59.519 58.000 0.293 0.000 1.307 136 F CB -0.394 38.849 39.000 0.404 0.000 1.019 136 F HN 0.047 nan 8.300 nan 0.000 0.489 137 R N 0.163 120.801 120.500 0.230 0.000 2.096 137 R HA -0.123 4.217 4.340 0.000 0.000 0.235 137 R C 2.398 178.842 176.300 0.239 0.000 1.127 137 R CA 1.371 57.578 56.100 0.179 0.000 0.968 137 R CB -0.186 30.185 30.300 0.119 0.000 0.861 137 R HN 0.215 nan 8.270 nan 0.000 0.440 138 R N -0.255 120.414 120.500 0.282 0.000 2.115 138 R HA -0.052 4.288 4.340 0.000 0.000 0.230 138 R C 2.222 178.635 176.300 0.188 0.000 1.111 138 R CA 1.196 57.506 56.100 0.350 0.000 0.976 138 R CB -0.112 30.393 30.300 0.341 0.000 0.870 138 R HN 0.118 nan 8.270 nan 0.000 0.445 139 V N 1.577 121.479 119.914 -0.020 0.000 2.343 139 V HA -0.231 3.889 4.120 0.000 0.000 0.247 139 V C 2.280 178.276 176.094 -0.163 0.000 1.051 139 V CA 1.632 63.864 62.300 -0.112 0.000 1.036 139 V CB -0.351 31.369 31.823 -0.172 0.000 0.654 139 V HN 0.293 nan 8.190 nan 0.000 0.451 140 L N -0.919 120.162 121.223 -0.237 0.000 2.093 140 L HA -0.149 4.191 4.340 0.000 0.000 0.208 140 L C 2.403 179.140 176.870 -0.222 0.000 1.085 140 L CA 1.246 55.943 54.840 -0.238 0.000 0.755 140 L CB -0.543 41.407 42.059 -0.183 0.000 0.904 140 L HN 0.304 nan 8.230 nan 0.000 0.435 141 L N -0.590 120.580 121.223 -0.088 0.000 2.042 141 L HA -0.211 4.129 4.340 0.000 0.000 0.210 141 L C 2.978 179.759 176.870 -0.147 0.000 1.076 141 L CA 1.135 55.924 54.840 -0.086 0.000 0.749 141 L CB -0.450 41.761 42.059 0.253 0.000 0.893 141 L HN 0.298 nan 8.230 nan 0.000 0.432 142 R N -0.750 119.655 120.500 -0.158 0.000 2.055 142 R HA 0.009 4.349 4.340 0.000 0.000 0.226 142 R C 2.427 178.610 176.300 -0.195 0.000 1.135 142 R CA 1.122 57.071 56.100 -0.252 0.000 0.959 142 R CB -1.039 29.081 30.300 -0.301 0.000 0.854 142 R HN 0.188 nan 8.270 nan 0.000 0.431 143 S N 1.650 117.252 115.700 -0.164 0.000 2.365 143 S HA -0.073 4.397 4.470 0.000 0.000 0.225 143 S C 1.911 176.422 174.600 -0.149 0.000 1.039 143 S CA 1.218 59.334 58.200 -0.139 0.000 1.033 143 S CB -0.226 62.898 63.200 -0.126 0.000 0.887 143 S HN 0.220 nan 8.310 nan 0.000 0.447 144 L N 1.141 122.250 121.223 -0.191 0.000 2.599 144 L HA 0.117 4.457 4.340 0.000 0.000 0.230 144 L C 0.170 176.925 176.870 -0.191 0.000 1.141 144 L CA 0.137 54.857 54.840 -0.200 0.000 0.877 144 L CB -0.374 41.516 42.059 -0.281 0.000 1.009 144 L HN 0.252 nan 8.230 nan 0.000 0.447 145 Q N 0.637 120.326 119.800 -0.184 0.000 2.460 145 Q HA -0.153 4.187 4.340 0.000 0.000 0.311 145 Q C -0.414 175.492 176.000 -0.155 0.000 1.396 145 Q CA 0.815 56.524 55.803 -0.157 0.000 0.838 145 Q CB -1.156 27.509 28.738 -0.121 0.000 1.140 145 Q HN 0.371 nan 8.270 nan 0.000 0.415 146 K N 1.314 121.595 120.400 -0.198 0.000 2.270 146 K HA 0.120 4.440 4.320 0.000 0.000 0.276 146 K C 0.347 176.904 176.600 -0.071 0.000 1.023 146 K CA -0.379 55.793 56.287 -0.191 0.000 0.955 146 K CB 0.558 32.840 32.500 -0.363 0.000 0.975 146 K HN 0.147 nan 8.250 nan 0.000 0.471 147 D N 3.423 123.804 120.400 -0.032 0.000 2.389 147 D HA -0.047 4.593 4.640 0.000 0.000 0.263 147 D C 0.943 177.278 176.300 0.058 0.000 1.255 147 D CA 0.099 54.106 54.000 0.013 0.000 0.914 147 D CB 0.577 41.389 40.800 0.021 0.000 1.116 147 D HN 0.360 nan 8.370 nan 0.000 0.502 148 L N 3.038 124.306 121.223 0.075 0.000 2.275 148 L HA -0.151 4.189 4.340 0.000 0.000 0.215 148 L C 2.341 179.265 176.870 0.090 0.000 1.119 148 L CA 0.481 55.393 54.840 0.120 0.000 0.790 148 L CB -0.232 41.926 42.059 0.165 0.000 0.919 148 L HN 0.395 nan 8.230 nan 0.000 0.443 149 Q N 0.018 119.855 119.800 0.063 0.000 2.172 149 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 149 Q C 1.984 178.017 176.000 0.055 0.000 0.964 149 Q CA 1.127 56.955 55.803 0.042 0.000 0.855 149 Q CB 0.057 28.811 28.738 0.028 0.000 0.918 149 Q HN 0.545 nan 8.270 nan 0.000 0.444 150 E N 0.534 120.780 120.200 0.076 0.000 2.106 150 E HA -0.208 4.142 4.350 0.000 0.000 0.192 150 E C 1.624 178.316 176.600 0.152 0.000 0.984 150 E CA 0.969 57.429 56.400 0.099 0.000 0.806 150 E CB 0.230 29.990 29.700 0.100 0.000 0.750 150 E HN 0.145 nan 8.360 nan 0.000 0.458 151 E N -0.034 120.273 120.200 0.179 0.000 2.150 151 E HA -0.144 4.206 4.350 0.000 0.000 0.193 151 E C 1.866 178.589 176.600 0.205 0.000 0.985 151 E CA 0.953 57.516 56.400 0.271 0.000 0.814 151 E CB -0.001 29.877 29.700 0.295 0.000 0.752 151 E HN 0.201 nan 8.360 nan 0.000 0.466 152 M N 0.477 120.126 119.600 0.081 0.000 2.132 152 M HA -0.091 4.389 4.480 0.000 0.000 0.263 152 M C 1.592 177.856 176.300 -0.060 0.000 1.065 152 M CA 1.137 56.417 55.300 -0.034 0.000 1.122 152 M CB -0.990 31.573 32.600 -0.060 0.000 1.365 152 M HN 0.128 nan 8.290 nan 0.000 0.411 153 N N -0.107 118.599 118.700 0.010 0.000 2.104 153 N HA -0.206 4.534 4.740 0.000 0.000 0.190 153 N C 1.571 177.101 175.510 0.033 0.000 1.024 153 N CA 1.196 54.251 53.050 0.008 0.000 0.853 153 N CB -0.696 37.822 38.487 0.052 0.000 1.008 153 N HN 0.382 nan 8.380 nan 0.000 0.424 154 Y N 0.933 121.229 120.300 -0.007 0.000 2.114 154 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 154 Y C 2.186 178.077 175.900 -0.016 0.000 1.143 154 Y CA 1.022 59.127 58.100 0.007 0.000 1.135 154 Y CB -0.651 37.841 38.460 0.053 0.000 0.980 154 Y HN -0.032 nan 8.280 nan 0.000 0.499 155 I N 0.781 121.208 120.570 -0.237 0.000 2.493 155 I HA -0.219 3.951 4.170 0.000 0.000 0.254 155 I C 2.366 178.211 176.117 -0.453 0.000 1.160 155 I CA 1.335 62.408 61.300 -0.380 0.000 1.445 155 I CB -0.739 37.149 38.000 -0.187 0.000 1.086 155 I HN 0.518 nan 8.210 nan 0.000 0.433 156 I N -0.771 119.535 120.570 -0.440 0.000 2.546 156 I HA -0.100 4.070 4.170 0.000 0.000 0.255 156 I C 2.266 178.282 176.117 -0.168 0.000 1.163 156 I CA 1.484 62.485 61.300 -0.498 0.000 1.457 156 I CB -0.418 37.230 38.000 -0.587 0.000 1.092 156 I HN 0.080 nan 8.210 nan 0.000 0.434 157 A N 1.795 124.504 122.820 -0.185 0.000 1.873 157 A HA -0.075 4.245 4.320 0.000 0.000 0.215 157 A C 2.217 179.702 177.584 -0.164 0.000 1.186 157 A CA 1.582 53.548 52.037 -0.118 0.000 0.616 157 A CB -0.722 18.228 19.000 -0.083 0.000 0.823 157 A HN 0.473 nan 8.150 nan 0.000 0.442 158 I N 0.221 120.603 120.570 -0.314 0.000 2.163 158 I HA -0.240 3.930 4.170 0.000 0.000 0.243 158 I C 2.433 178.429 176.117 -0.202 0.000 1.085 158 I CA 1.363 62.498 61.300 -0.274 0.000 1.347 158 I CB -1.232 36.539 38.000 -0.382 0.000 1.044 158 I HN 0.306 nan 8.210 nan 0.000 0.408 159 I N 0.410 120.821 120.570 -0.265 0.000 2.226 159 I HA -0.248 3.922 4.170 0.000 0.000 0.245 159 I C 2.502 178.552 176.117 -0.111 0.000 1.100 159 I CA 1.077 62.205 61.300 -0.287 0.000 1.374 159 I CB -0.375 37.344 38.000 -0.469 0.000 1.057 159 I HN 0.212 nan 8.210 nan 0.000 0.413 160 E N 0.580 120.762 120.200 -0.031 0.000 2.118 160 E HA -0.292 4.058 4.350 0.000 0.000 0.195 160 E C 1.967 178.555 176.600 -0.020 0.000 0.992 160 E CA 1.361 57.756 56.400 -0.008 0.000 0.804 160 E CB -0.219 29.494 29.700 0.021 0.000 0.741 160 E HN 0.591 nan 8.360 nan 0.000 0.458 161 E N 0.389 120.568 120.200 -0.036 0.000 2.076 161 E HA -0.109 4.241 4.350 0.000 0.000 0.190 161 E C 0.255 176.848 176.600 -0.012 0.000 0.979 161 E CA 0.592 56.978 56.400 -0.023 0.000 0.807 161 E CB 0.312 29.993 29.700 -0.032 0.000 0.761 161 E HN 0.151 nan 8.360 nan 0.000 0.454 162 Q N 0.517 120.301 119.800 -0.027 0.000 3.122 162 Q HA 0.187 4.527 4.340 0.000 0.000 0.282 162 Q C -2.159 173.834 176.000 -0.011 0.000 0.947 162 Q CA -1.451 54.350 55.803 -0.004 0.000 0.812 162 Q CB 1.812 30.553 28.738 0.005 0.000 1.333 162 Q HN 0.233 nan 8.270 nan 0.000 0.430 163 P HA -0.132 nan 4.420 nan 0.000 0.226 163 P C 0.114 177.577 177.300 0.272 0.000 1.153 163 P CA 0.833 64.027 63.100 0.157 0.000 0.777 163 P CB 0.348 32.148 31.700 0.167 0.000 0.794 164 K N 0.532 121.013 120.400 0.135 0.000 2.969 164 K HA 0.152 4.472 4.320 0.000 0.000 0.222 164 K C 0.421 176.993 176.600 -0.048 0.000 1.172 164 K CA -0.264 56.088 56.287 0.109 0.000 1.192 164 K CB -0.122 32.454 32.500 0.127 0.000 1.111 164 K HN 0.053 nan 8.250 nan 0.000 0.457 165 N N 0.156 118.764 118.700 -0.152 0.000 2.284 165 N HA 0.098 4.838 4.740 0.000 0.000 0.300 165 N C 0.227 175.561 175.510 -0.294 0.000 1.047 165 N CA -0.314 52.663 53.050 -0.122 0.000 0.821 165 N CB 0.901 39.384 38.487 -0.006 0.000 1.337 165 N HN -0.014 nan 8.380 nan 0.000 0.482 166 Y N 1.482 121.686 120.300 -0.160 0.000 2.163 166 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 166 Y C 2.319 178.197 175.900 -0.038 0.000 1.136 166 Y CA 1.248 59.306 58.100 -0.070 0.000 1.147 166 Y CB 0.176 38.678 38.460 0.070 0.000 0.987 166 Y HN 0.526 nan 8.280 nan 0.000 0.509 167 Q N -0.026 119.825 119.800 0.085 0.000 2.135 167 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 167 Q C 2.519 178.176 176.000 -0.573 0.000 0.981 167 Q CA 1.906 57.596 55.803 -0.188 0.000 0.856 167 Q CB -1.011 27.619 28.738 -0.180 0.000 0.902 167 Q HN 0.590 nan 8.270 nan 0.000 0.425 168 V N -3.440 116.185 119.914 -0.481 0.000 2.427 168 V HA -0.144 3.976 4.120 0.000 0.000 0.248 168 V C 1.822 177.580 176.094 -0.561 0.000 1.051 168 V CA 1.308 63.221 62.300 -0.646 0.000 1.048 168 V CB -1.124 30.404 31.823 -0.491 0.000 0.666 168 V HN 0.212 nan 8.190 nan 0.000 0.456 169 W N 0.300 121.411 121.300 -0.315 0.000 2.409 169 W HA 0.018 4.678 4.660 -0.000 0.000 0.299 169 W C 2.715 179.062 176.519 -0.287 0.000 1.203 169 W CA 1.455 58.620 57.345 -0.300 0.000 1.298 169 W CB -0.553 28.790 29.460 -0.196 0.000 1.127 169 W HN 0.419 nan 8.180 nan 0.000 0.528 170 H N -1.379 117.649 119.070 -0.069 0.000 2.387 170 H HA -0.227 4.329 4.556 0.000 0.000 0.299 170 H C 2.050 177.229 175.328 -0.248 0.000 1.090 170 H CA 2.433 58.397 56.048 -0.139 0.000 1.332 170 H CB -0.535 29.174 29.762 -0.089 0.000 1.386 170 H HN 0.176 nan 8.280 nan 0.000 0.516 171 H N 0.202 118.920 119.070 -0.587 0.000 2.353 171 H HA -0.040 4.516 4.556 0.000 0.000 0.300 171 H C 2.606 177.608 175.328 -0.543 0.000 1.090 171 H CA 1.927 57.584 56.048 -0.652 0.000 1.327 171 H CB -0.088 29.180 29.762 -0.823 0.000 1.383 171 H HN 0.277 nan 8.280 nan 0.000 0.508 172 R N 0.166 120.380 120.500 -0.476 0.000 2.096 172 R HA -0.126 4.214 4.340 0.000 0.000 0.235 172 R C 2.523 178.608 176.300 -0.357 0.000 1.127 172 R CA 1.481 57.316 56.100 -0.443 0.000 0.968 172 R CB -0.130 29.877 30.300 -0.488 0.000 0.861 172 R HN 0.290 nan 8.270 nan 0.000 0.440 173 R N -0.022 120.256 120.500 -0.370 0.000 2.073 173 R HA -0.104 4.236 4.340 0.000 0.000 0.234 173 R C 2.061 178.091 176.300 -0.450 0.000 1.134 173 R CA 1.675 57.535 56.100 -0.400 0.000 0.952 173 R CB -0.220 29.723 30.300 -0.594 0.000 0.850 173 R HN 0.112 nan 8.270 nan 0.000 0.433 174 V N 1.421 120.941 119.914 -0.656 0.000 2.332 174 V HA -0.272 3.848 4.120 0.000 0.000 0.248 174 V C 2.373 177.942 176.094 -0.874 0.000 1.055 174 V CA 1.788 63.602 62.300 -0.811 0.000 1.038 174 V CB -0.403 30.786 31.823 -1.056 0.000 0.651 174 V HN 0.346 nan 8.190 nan 0.000 0.450 175 L N -0.611 120.174 121.223 -0.730 0.000 1.994 175 L HA -0.166 4.174 4.340 0.000 0.000 0.208 175 L C 2.517 179.326 176.870 -0.102 0.000 1.071 175 L CA 1.355 55.941 54.840 -0.423 0.000 0.745 175 L CB -0.802 41.057 42.059 -0.333 0.000 0.892 175 L HN 0.185 nan 8.230 nan 0.000 0.431 176 V N 0.055 119.950 119.914 -0.032 0.000 2.324 176 V HA -0.320 3.800 4.120 0.000 0.000 0.250 176 V C 2.423 178.697 176.094 0.299 0.000 1.060 176 V CA 1.996 64.391 62.300 0.158 0.000 1.042 176 V CB -0.588 31.429 31.823 0.324 0.000 0.650 176 V HN 0.478 nan 8.190 nan 0.000 0.450 177 E N -1.081 119.297 120.200 0.297 0.000 2.038 177 E HA -0.245 4.105 4.350 0.000 0.000 0.195 177 E C 2.133 178.942 176.600 0.349 0.000 1.000 177 E CA 1.751 58.363 56.400 0.353 0.000 0.803 177 E CB -0.253 29.590 29.700 0.239 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.448 178 W N 0.989 122.347 121.300 0.097 0.000 2.317 178 W HA -0.144 4.516 4.660 -0.000 0.000 0.318 178 W C 2.144 178.700 176.519 0.062 0.000 1.227 178 W CA 0.820 58.199 57.345 0.056 0.000 1.269 178 W CB -1.051 28.415 29.460 0.011 0.000 1.155 178 W HN 0.111 nan 8.180 nan 0.000 0.484 179 L N -0.009 121.400 121.223 0.310 0.000 2.291 179 L HA -0.080 4.260 4.340 0.000 0.000 0.214 179 L C 1.222 178.197 176.870 0.175 0.000 1.120 179 L CA 0.910 55.863 54.840 0.189 0.000 0.799 179 L CB -0.698 41.439 42.059 0.130 0.000 0.925 179 L HN -0.016 nan 8.230 nan 0.000 0.446 180 K N 0.565 121.111 120.400 0.243 0.000 3.071 180 K HA -0.225 4.095 4.320 0.000 0.000 0.265 180 K C -0.337 176.397 176.600 0.222 0.000 1.060 180 K CA 0.754 57.221 56.287 0.300 0.000 0.767 180 K CB -1.344 31.286 32.500 0.216 0.000 1.241 180 K HN 0.260 nan 8.250 nan 0.000 0.486 181 D N -0.119 120.333 120.400 0.087 0.000 2.473 181 D HA 0.200 4.840 4.640 0.000 0.000 0.253 181 D C -2.109 174.035 176.300 -0.261 0.000 1.233 181 D CA -2.023 51.935 54.000 -0.071 0.000 0.908 181 D CB 1.391 42.181 40.800 -0.018 0.000 1.170 181 D HN -0.106 nan 8.370 nan 0.000 0.558 182 P HA 0.078 nan 4.420 nan 0.000 0.272 182 P C 0.854 177.953 177.300 -0.334 0.000 1.408 182 P CA -0.046 62.670 63.100 -0.639 0.000 0.996 182 P CB 0.319 31.186 31.700 -1.389 0.000 1.481 183 S N 0.437 116.005 115.700 -0.220 0.000 2.420 183 S HA -0.211 4.259 4.470 0.000 0.000 0.237 183 S C 1.706 176.250 174.600 -0.093 0.000 1.023 183 S CA 1.158 59.279 58.200 -0.132 0.000 0.991 183 S CB -0.903 62.245 63.200 -0.086 0.000 0.792 183 S HN 0.289 nan 8.310 nan 0.000 0.488 184 Q N -0.276 119.476 119.800 -0.080 0.000 2.319 184 Q HA 0.204 4.544 4.340 0.000 0.000 0.209 184 Q C 1.604 177.617 176.000 0.023 0.000 0.884 184 Q CA 0.017 55.802 55.803 -0.030 0.000 0.938 184 Q CB 0.163 28.879 28.738 -0.037 0.000 1.098 184 Q HN 0.434 nan 8.270 nan 0.000 0.517 185 E N 1.493 121.691 120.200 -0.004 0.000 2.031 185 E HA -0.155 4.195 4.350 0.000 0.000 0.193 185 E C 2.000 178.640 176.600 0.067 0.000 0.994 185 E CA 1.047 57.499 56.400 0.088 0.000 0.800 185 E CB -0.215 29.491 29.700 0.010 0.000 0.752 185 E HN 0.371 nan 8.360 nan 0.000 0.447 186 L N 0.693 121.878 121.223 -0.064 0.000 2.083 186 L HA -0.161 4.179 4.340 0.000 0.000 0.209 186 L C 2.618 179.397 176.870 -0.151 0.000 1.083 186 L CA 1.244 55.994 54.840 -0.151 0.000 0.752 186 L CB -0.377 41.563 42.059 -0.199 0.000 0.899 186 L HN 0.188 nan 8.230 nan 0.000 0.433 187 E N 0.147 120.309 120.200 -0.063 0.000 2.046 187 E HA -0.230 4.120 4.350 0.000 0.000 0.190 187 E C 2.162 178.764 176.600 0.002 0.000 0.982 187 E CA 0.911 57.286 56.400 -0.042 0.000 0.800 187 E CB -0.057 29.640 29.700 -0.005 0.000 0.756 187 E HN 0.338 nan 8.360 nan 0.000 0.449 188 F N 1.674 121.593 119.950 -0.051 0.000 2.095 188 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 188 F C 1.919 177.718 175.800 -0.002 0.000 1.104 188 F CA 1.533 59.517 58.000 -0.027 0.000 1.232 188 F CB -0.276 38.713 39.000 -0.019 0.000 0.987 188 F HN -0.007 nan 8.300 nan 0.000 0.475 189 I N 0.485 120.964 120.570 -0.152 0.000 2.226 189 I HA -0.300 3.870 4.170 0.000 0.000 0.245 189 I C 2.719 178.648 176.117 -0.313 0.000 1.100 189 I CA 1.192 62.349 61.300 -0.238 0.000 1.374 189 I CB -1.088 36.863 38.000 -0.082 0.000 1.057 189 I HN 0.265 nan 8.210 nan 0.000 0.413 190 A N 0.495 123.160 122.820 -0.259 0.000 1.940 190 A HA -0.315 4.005 4.320 0.000 0.000 0.219 190 A C 1.981 179.493 177.584 -0.121 0.000 1.176 190 A CA 2.431 54.369 52.037 -0.166 0.000 0.631 190 A CB -0.725 18.184 19.000 -0.151 0.000 0.814 190 A HN 0.491 nan 8.150 nan 0.000 0.446 191 D N -0.554 119.737 120.400 -0.182 0.000 2.117 191 D HA -0.120 4.520 4.640 0.000 0.000 0.198 191 D C 1.774 177.955 176.300 -0.199 0.000 0.982 191 D CA 1.112 55.017 54.000 -0.159 0.000 0.828 191 D CB -0.082 40.627 40.800 -0.152 0.000 0.967 191 D HN 0.275 nan 8.370 nan 0.000 0.464 192 I N 0.699 121.066 120.570 -0.338 0.000 2.142 192 I HA -0.219 3.951 4.170 0.000 0.000 0.240 192 I C 2.441 178.468 176.117 -0.150 0.000 1.078 192 I CA 0.959 62.109 61.300 -0.250 0.000 1.343 192 I CB -1.124 36.724 38.000 -0.252 0.000 1.046 192 I HN 0.241 nan 8.210 nan 0.000 0.405 193 L N 0.515 121.623 121.223 -0.192 0.000 2.187 193 L HA -0.229 4.111 4.340 0.000 0.000 0.213 193 L C 2.240 179.077 176.870 -0.054 0.000 1.100 193 L CA 1.121 55.866 54.840 -0.158 0.000 0.765 193 L CB -0.716 41.192 42.059 -0.253 0.000 0.904 193 L HN 0.449 nan 8.230 nan 0.000 0.437 194 N N -0.063 118.608 118.700 -0.048 0.000 2.512 194 N HA -0.160 4.580 4.740 0.000 0.000 0.183 194 N C 1.581 177.083 175.510 -0.013 0.000 1.073 194 N CA 0.736 53.776 53.050 -0.017 0.000 0.911 194 N CB 0.287 38.765 38.487 -0.014 0.000 0.964 194 N HN 0.555 nan 8.380 nan 0.000 0.447 195 Q N -0.892 118.894 119.800 -0.022 0.000 2.396 195 Q HA 0.062 4.402 4.340 0.000 0.000 0.220 195 Q C -0.550 175.457 176.000 0.011 0.000 0.900 195 Q CA 0.387 56.186 55.803 -0.006 0.000 0.925 195 Q CB 0.808 29.537 28.738 -0.014 0.000 1.065 195 Q HN 0.098 nan 8.270 nan 0.000 0.535 196 D N -0.736 119.671 120.400 0.011 0.000 2.328 196 D HA 0.255 4.895 4.640 0.000 0.000 0.243 196 D C -0.268 176.063 176.300 0.052 0.000 1.324 196 D CA -0.216 53.808 54.000 0.040 0.000 0.966 196 D CB 1.071 41.901 40.800 0.050 0.000 1.324 196 D HN 0.068 nan 8.370 nan 0.000 0.549 197 A N 3.451 126.323 122.820 0.086 0.000 2.225 197 A HA -0.097 4.223 4.320 0.000 0.000 0.215 197 A C 1.367 179.156 177.584 0.342 0.000 1.164 197 A CA 1.003 53.137 52.037 0.163 0.000 0.710 197 A CB -0.005 19.083 19.000 0.146 0.000 0.780 197 A HN 0.465 nan 8.150 nan 0.000 0.473 198 K N -0.119 120.433 120.400 0.254 0.000 2.438 198 K HA 0.088 4.408 4.320 0.000 0.000 0.205 198 K C 0.049 176.816 176.600 0.277 0.000 1.033 198 K CA -0.417 56.058 56.287 0.314 0.000 1.089 198 K CB 0.222 32.833 32.500 0.185 0.000 0.857 198 K HN 0.319 nan 8.250 nan 0.000 0.522 199 N N 1.531 120.332 118.700 0.167 0.000 2.417 199 N HA -0.122 4.618 4.740 0.000 0.000 0.272 199 N C 0.549 176.103 175.510 0.073 0.000 1.304 199 N CA 0.439 53.544 53.050 0.091 0.000 0.906 199 N CB 0.260 38.757 38.487 0.015 0.000 1.135 199 N HN 0.188 nan 8.380 nan 0.000 0.483 200 Y N 4.850 125.112 120.300 -0.063 0.000 2.114 200 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 200 Y C 2.128 177.807 175.900 -0.369 0.000 1.165 200 Y CA 1.849 59.842 58.100 -0.178 0.000 1.148 200 Y CB -0.027 38.246 38.460 -0.311 0.000 0.972 200 Y HN 0.713 nan 8.280 nan 0.000 0.504 201 H N -1.241 117.654 119.070 -0.291 0.000 2.387 201 H HA -0.089 4.467 4.556 0.000 0.000 0.299 201 H C 2.309 176.921 175.328 -1.193 0.000 1.090 201 H CA 1.080 56.670 56.048 -0.765 0.000 1.332 201 H CB -0.584 28.486 29.762 -1.153 0.000 1.386 201 H HN 0.495 nan 8.280 nan 0.000 0.516 202 A N 0.944 123.195 122.820 -0.949 0.000 1.858 202 A HA -0.173 4.147 4.320 0.000 0.000 0.216 202 A C 2.247 179.482 177.584 -0.581 0.000 1.190 202 A CA 1.267 52.750 52.037 -0.924 0.000 0.617 202 A CB -1.189 17.470 19.000 -0.567 0.000 0.827 202 A HN 0.431 nan 8.150 nan 0.000 0.443 203 W N -0.325 120.754 121.300 -0.368 0.000 2.374 203 W HA -0.126 4.534 4.660 -0.000 0.000 0.288 203 W C 2.635 178.941 176.519 -0.355 0.000 1.218 203 W CA 1.359 58.513 57.345 -0.318 0.000 1.245 203 W CB -0.088 29.166 29.460 -0.343 0.000 1.126 203 W HN 0.509 nan 8.180 nan 0.000 0.545 204 Q N -0.543 119.130 119.800 -0.211 0.000 2.079 204 Q HA -0.276 4.064 4.340 0.000 0.000 0.200 204 Q C 2.098 178.083 176.000 -0.025 0.000 0.974 204 Q CA 1.873 57.573 55.803 -0.173 0.000 0.840 204 Q CB -0.309 28.317 28.738 -0.186 0.000 0.898 204 Q HN 0.358 nan 8.270 nan 0.000 0.430 205 H N 0.205 119.168 119.070 -0.179 0.000 2.357 205 H HA -0.019 4.537 4.556 0.000 0.000 0.301 205 H C 2.046 177.452 175.328 0.130 0.000 1.082 205 H CA 1.905 57.967 56.048 0.023 0.000 1.342 205 H CB 0.098 29.868 29.762 0.013 0.000 1.389 205 H HN 0.104 nan 8.280 nan 0.000 0.511 206 R N 0.039 120.517 120.500 -0.037 0.000 2.091 206 R HA -0.152 4.188 4.340 0.000 0.000 0.238 206 R C 2.315 178.568 176.300 -0.078 0.000 1.136 206 R CA 1.931 57.976 56.100 -0.092 0.000 0.959 206 R CB 0.021 30.246 30.300 -0.124 0.000 0.856 206 R HN 0.543 nan 8.270 nan 0.000 0.437 207 Q N -1.102 118.637 119.800 -0.101 0.000 2.046 207 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 207 Q C 1.778 177.787 176.000 0.015 0.000 0.975 207 Q CA 1.702 57.374 55.803 -0.219 0.000 0.836 207 Q CB -0.312 28.036 28.738 -0.651 0.000 0.896 207 Q HN 0.452 nan 8.270 nan 0.000 0.428 208 W N 1.294 122.537 121.300 -0.095 0.000 2.332 208 W HA -0.259 4.401 4.660 0.000 0.000 0.321 208 W C 1.973 178.482 176.519 -0.016 0.000 1.219 208 W CA 1.705 59.038 57.345 -0.019 0.000 1.277 208 W CB -0.538 28.919 29.460 -0.005 0.000 1.161 208 W HN -0.162 nan 8.180 nan 0.000 0.476 209 V N 1.463 121.321 119.914 -0.093 0.000 2.282 209 V HA -0.367 3.753 4.120 0.000 0.000 0.249 209 V C 2.298 178.250 176.094 -0.237 0.000 1.057 209 V CA 2.322 64.463 62.300 -0.264 0.000 1.032 209 V CB -1.036 30.665 31.823 -0.203 0.000 0.645 209 V HN 0.285 nan 8.190 nan 0.000 0.447 210 I N -0.811 119.590 120.570 -0.281 0.000 2.226 210 I HA -0.302 3.868 4.170 0.000 0.000 0.245 210 I C 2.702 178.427 176.117 -0.654 0.000 1.100 210 I CA 1.668 62.669 61.300 -0.498 0.000 1.374 210 I CB -0.356 37.318 38.000 -0.545 0.000 1.057 210 I HN 0.400 nan 8.210 nan 0.000 0.413 211 Q N 0.280 119.861 119.800 -0.365 0.000 1.990 211 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 211 Q C 2.198 178.093 176.000 -0.174 0.000 0.980 211 Q CA 1.188 56.932 55.803 -0.099 0.000 0.832 211 Q CB 0.007 28.847 28.738 0.170 0.000 0.897 211 Q HN 0.372 nan 8.270 nan 0.000 0.427 212 E N -0.177 119.776 120.200 -0.412 0.000 2.209 212 E HA -0.159 4.191 4.350 0.000 0.000 0.196 212 E C 1.292 177.464 176.600 -0.712 0.000 0.993 212 E CA 1.131 57.150 56.400 -0.635 0.000 0.819 212 E CB 0.000 29.009 29.700 -1.151 0.000 0.745 212 E HN 0.344 nan 8.360 nan 0.000 0.477 213 F N -0.303 119.431 119.950 -0.360 0.000 2.682 213 F HA 0.292 4.819 4.527 -0.000 0.000 0.308 213 F C 0.207 175.894 175.800 -0.187 0.000 1.093 213 F CA -0.409 57.443 58.000 -0.246 0.000 1.244 213 F CB 0.341 39.185 39.000 -0.260 0.000 1.052 213 F HN -0.296 nan 8.300 nan 0.000 0.573 214 R N 1.303 121.752 120.500 -0.086 0.000 3.146 214 R HA -0.175 4.165 4.340 0.000 0.000 0.250 214 R C -0.744 175.471 176.300 -0.141 0.000 0.912 214 R CA 0.209 56.281 56.100 -0.047 0.000 0.633 214 R CB -2.229 28.174 30.300 0.171 0.000 1.180 214 R HN 0.334 nan 8.270 nan 0.000 0.464 215 L N -0.276 120.697 121.223 -0.417 0.000 3.096 215 L HA 0.177 4.517 4.340 0.000 0.000 0.247 215 L C 1.112 177.815 176.870 -0.278 0.000 1.321 215 L CA -0.418 54.272 54.840 -0.250 0.000 1.044 215 L CB -0.085 41.844 42.059 -0.217 0.000 1.434 215 L HN 0.363 nan 8.230 nan 0.000 0.533 216 W N -0.164 121.139 121.300 0.004 0.000 2.418 216 W HA -0.094 4.566 4.660 -0.000 0.000 0.292 216 W C 1.853 178.369 176.519 -0.005 0.000 1.213 216 W CA 0.294 57.637 57.345 -0.002 0.000 1.283 216 W CB -0.175 29.264 29.460 -0.036 0.000 1.119 216 W HN 0.325 nan 8.180 nan 0.000 0.542 217 D N 0.411 120.929 120.400 0.196 0.000 2.345 217 D HA -0.247 4.393 4.640 0.000 0.000 0.190 217 D C 1.218 177.563 176.300 0.076 0.000 1.024 217 D CA 1.787 55.851 54.000 0.107 0.000 0.893 217 D CB -0.561 40.277 40.800 0.065 0.000 0.907 217 D HN 0.202 nan 8.370 nan 0.000 0.452 218 N N -0.903 117.834 118.700 0.062 0.000 2.171 218 N HA 0.032 4.772 4.740 0.000 0.000 0.212 218 N C 1.022 176.588 175.510 0.093 0.000 1.184 218 N CA -0.020 53.065 53.050 0.058 0.000 0.888 218 N CB 0.673 39.178 38.487 0.029 0.000 1.038 218 N HN 0.066 nan 8.380 nan 0.000 0.517 219 E N 0.991 121.262 120.200 0.119 0.000 2.077 219 E HA -0.050 4.300 4.350 0.000 0.000 0.193 219 E C 1.595 178.314 176.600 0.199 0.000 0.989 219 E CA 0.655 57.166 56.400 0.184 0.000 0.800 219 E CB -0.130 29.700 29.700 0.216 0.000 0.746 219 E HN 0.133 nan 8.360 nan 0.000 0.452 220 L N 0.971 122.271 121.223 0.128 0.000 2.083 220 L HA -0.167 4.173 4.340 0.000 0.000 0.209 220 L C 2.359 179.237 176.870 0.014 0.000 1.083 220 L CA 2.060 56.928 54.840 0.046 0.000 0.752 220 L CB -0.755 41.301 42.059 -0.004 0.000 0.899 220 L HN 0.299 nan 8.230 nan 0.000 0.433 221 Q N -2.105 117.723 119.800 0.046 0.000 2.084 221 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 221 Q C 2.271 178.312 176.000 0.069 0.000 0.978 221 Q CA 1.871 57.693 55.803 0.032 0.000 0.844 221 Q CB -0.397 28.368 28.738 0.045 0.000 0.898 221 Q HN 0.597 nan 8.270 nan 0.000 0.426 222 Y N 0.446 120.747 120.300 0.002 0.000 2.145 222 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 222 Y C 2.025 177.938 175.900 0.022 0.000 1.145 222 Y CA 1.517 59.628 58.100 0.019 0.000 1.148 222 Y CB -0.421 38.065 38.460 0.043 0.000 0.981 222 Y HN -0.038 nan 8.280 nan 0.000 0.507 223 V N 0.584 120.509 119.914 0.020 0.000 2.332 223 V HA -0.326 3.794 4.120 0.000 0.000 0.248 223 V C 2.022 177.980 176.094 -0.225 0.000 1.055 223 V CA 2.286 64.513 62.300 -0.121 0.000 1.038 223 V CB -0.656 31.111 31.823 -0.093 0.000 0.651 223 V HN 0.395 nan 8.190 nan 0.000 0.450 224 D N -0.833 119.458 120.400 -0.181 0.000 2.178 224 D HA -0.173 4.467 4.640 0.000 0.000 0.202 224 D C 2.159 178.373 176.300 -0.144 0.000 0.974 224 D CA 1.147 55.039 54.000 -0.181 0.000 0.841 224 D CB -0.130 40.578 40.800 -0.155 0.000 0.953 224 D HN 0.562 nan 8.370 nan 0.000 0.478 225 Q N 0.293 119.999 119.800 -0.156 0.000 2.016 225 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 225 Q C 2.321 178.213 176.000 -0.180 0.000 0.978 225 Q CA 0.801 56.516 55.803 -0.148 0.000 0.833 225 Q CB -0.023 28.624 28.738 -0.152 0.000 0.895 225 Q HN 0.269 nan 8.270 nan 0.000 0.427 226 L N 0.526 121.582 121.223 -0.278 0.000 2.141 226 L HA -0.153 4.187 4.340 0.000 0.000 0.209 226 L C 2.459 179.238 176.870 -0.151 0.000 1.094 226 L CA 0.600 55.311 54.840 -0.215 0.000 0.763 226 L CB -0.370 41.547 42.059 -0.237 0.000 0.908 226 L HN 0.327 nan 8.230 nan 0.000 0.437 227 L N -0.061 121.042 121.223 -0.199 0.000 2.141 227 L HA -0.212 4.128 4.340 0.000 0.000 0.209 227 L C 2.682 179.506 176.870 -0.078 0.000 1.094 227 L CA 1.178 55.903 54.840 -0.193 0.000 0.763 227 L CB -0.364 41.503 42.059 -0.320 0.000 0.908 227 L HN 0.271 nan 8.230 nan 0.000 0.437 228 K N 0.397 120.757 120.400 -0.067 0.000 2.025 228 K HA -0.183 4.137 4.320 0.000 0.000 0.207 228 K C 1.928 178.516 176.600 -0.021 0.000 1.049 228 K CA 1.325 57.596 56.287 -0.027 0.000 0.933 228 K CB 0.088 32.572 32.500 -0.027 0.000 0.714 228 K HN 0.285 nan 8.250 nan 0.000 0.438 229 E N -0.109 120.069 120.200 -0.036 0.000 2.085 229 E HA -0.162 4.188 4.350 0.000 0.000 0.194 229 E C 0.062 176.662 176.600 0.001 0.000 0.994 229 E CA 0.978 57.367 56.400 -0.019 0.000 0.801 229 E CB 0.153 29.834 29.700 -0.031 0.000 0.743 229 E HN 0.172 nan 8.360 nan 0.000 0.453 230 D N -0.513 119.887 120.400 0.002 0.000 2.337 230 D HA -0.001 4.639 4.640 0.000 0.000 0.238 230 D C -0.043 176.290 176.300 0.055 0.000 1.331 230 D CA -0.168 53.851 54.000 0.033 0.000 0.967 230 D CB 1.376 42.202 40.800 0.042 0.000 1.382 230 D HN -0.088 nan 8.370 nan 0.000 0.549 231 V N 4.608 124.571 119.914 0.081 0.000 3.186 231 V HA -0.037 4.083 4.120 0.000 0.000 0.270 231 V C 1.566 177.856 176.094 0.326 0.000 1.149 231 V CA 1.478 63.883 62.300 0.175 0.000 1.160 231 V CB -0.356 31.556 31.823 0.148 0.000 0.758 231 V HN 0.399 nan 8.190 nan 0.000 0.516 232 R N 0.312 120.929 120.500 0.195 0.000 2.317 232 R HA 0.138 4.478 4.340 0.000 0.000 0.208 232 R C 0.729 177.136 176.300 0.178 0.000 0.914 232 R CA -0.156 56.044 56.100 0.166 0.000 1.060 232 R CB -0.169 30.188 30.300 0.095 0.000 1.015 232 R HN 0.383 nan 8.270 nan 0.000 0.498 233 N N 1.889 120.700 118.700 0.185 0.000 2.400 233 N HA -0.073 4.667 4.740 0.000 0.000 0.267 233 N C 0.405 176.032 175.510 0.195 0.000 1.208 233 N CA 0.274 53.402 53.050 0.130 0.000 0.951 233 N CB 0.574 39.098 38.487 0.063 0.000 1.227 233 N HN 0.055 nan 8.380 nan 0.000 0.488 234 N N 1.808 120.592 118.700 0.140 0.000 2.381 234 N HA -0.065 4.675 4.740 0.000 0.000 0.182 234 N C 1.061 176.567 175.510 -0.006 0.000 1.025 234 N CA 1.043 54.169 53.050 0.127 0.000 0.888 234 N CB 0.281 38.794 38.487 0.044 0.000 0.965 234 N HN 0.353 nan 8.380 nan 0.000 0.438 235 S N -1.092 114.513 115.700 -0.158 0.000 2.402 235 S HA -0.029 4.441 4.470 0.000 0.000 0.229 235 S C 1.869 175.995 174.600 -0.790 0.000 1.021 235 S CA 0.709 58.594 58.200 -0.525 0.000 0.974 235 S CB -0.065 62.729 63.200 -0.677 0.000 0.800 235 S HN 0.177 nan 8.310 nan 0.000 0.484 236 V N -0.180 119.418 119.914 -0.527 0.000 2.453 236 V HA -0.099 4.021 4.120 0.000 0.000 0.247 236 V C 1.764 177.603 176.094 -0.425 0.000 1.048 236 V CA 1.152 63.129 62.300 -0.538 0.000 1.049 236 V CB -0.721 30.885 31.823 -0.361 0.000 0.672 236 V HN 0.577 nan 8.190 nan 0.000 0.457 237 W N 0.560 121.702 121.300 -0.263 0.000 2.402 237 W HA -0.126 4.534 4.660 -0.000 0.000 0.286 237 W C 2.464 178.896 176.519 -0.144 0.000 1.221 237 W CA 1.550 58.742 57.345 -0.255 0.000 1.257 237 W CB -0.474 28.859 29.460 -0.211 0.000 1.120 237 W HN 0.310 nan 8.180 nan 0.000 0.551 238 N N 0.146 118.860 118.700 0.024 0.000 2.216 238 N HA -0.213 4.527 4.740 0.000 0.000 0.183 238 N C 1.719 177.253 175.510 0.039 0.000 1.017 238 N CA 1.502 54.566 53.050 0.023 0.000 0.861 238 N CB -0.289 38.130 38.487 -0.114 0.000 0.986 238 N HN 0.012 nan 8.380 nan 0.000 0.428 239 Q N 0.691 120.390 119.800 -0.168 0.000 2.167 239 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 239 Q C 2.077 178.189 176.000 0.186 0.000 0.970 239 Q CA 1.268 57.054 55.803 -0.029 0.000 0.855 239 Q CB -0.198 28.382 28.738 -0.264 0.000 0.911 239 Q HN 0.336 nan 8.270 nan 0.000 0.438 240 R N -0.989 119.543 120.500 0.053 0.000 2.073 240 R HA -0.196 4.144 4.340 0.000 0.000 0.234 240 R C 2.289 178.763 176.300 0.290 0.000 1.134 240 R CA 1.612 57.752 56.100 0.066 0.000 0.952 240 R CB -0.482 29.710 30.300 -0.181 0.000 0.850 240 R HN 0.475 nan 8.270 nan 0.000 0.433 241 H N -0.327 118.954 119.070 0.350 0.000 2.457 241 H HA -0.159 4.397 4.556 0.000 0.000 0.294 241 H C 1.632 177.196 175.328 0.394 0.000 1.064 241 H CA 1.545 57.902 56.048 0.516 0.000 1.330 241 H CB -0.128 29.922 29.762 0.481 0.000 1.395 241 H HN 0.252 nan 8.280 nan 0.000 0.541 242 F N 0.630 120.813 119.950 0.388 0.000 2.128 242 F HA -0.124 4.403 4.527 0.000 0.000 0.295 242 F C 2.368 178.343 175.800 0.291 0.000 1.100 242 F CA 1.176 59.376 58.000 0.333 0.000 1.260 242 F CB -0.653 38.506 39.000 0.265 0.000 1.009 242 F HN -0.049 nan 8.300 nan 0.000 0.476 243 V N 0.862 120.932 119.914 0.260 0.000 2.295 243 V HA -0.303 3.817 4.120 0.000 0.000 0.246 243 V C 2.438 178.447 176.094 -0.142 0.000 1.049 243 V CA 2.173 64.568 62.300 0.158 0.000 1.024 243 V CB -0.622 31.352 31.823 0.251 0.000 0.648 243 V HN 0.357 nan 8.190 nan 0.000 0.447 244 I N -0.082 120.405 120.570 -0.139 0.000 2.202 244 I HA -0.202 3.968 4.170 0.000 0.000 0.242 244 I C 2.578 178.441 176.117 -0.423 0.000 1.091 244 I CA 1.566 62.649 61.300 -0.361 0.000 1.368 244 I CB -0.444 37.208 38.000 -0.581 0.000 1.058 244 I HN 0.228 nan 8.210 nan 0.000 0.410 245 S N 0.781 116.324 115.700 -0.261 0.000 2.402 245 S HA -0.157 4.313 4.470 0.000 0.000 0.233 245 S C 1.542 175.965 174.600 -0.294 0.000 1.030 245 S CA 1.296 59.398 58.200 -0.164 0.000 1.003 245 S CB -0.347 62.865 63.200 0.019 0.000 0.813 245 S HN 0.468 nan 8.310 nan 0.000 0.477 246 N N 0.416 118.808 118.700 -0.513 0.000 2.280 246 N HA 0.059 4.799 4.740 0.000 0.000 0.192 246 N C 1.247 176.226 175.510 -0.885 0.000 1.109 246 N CA 0.865 53.460 53.050 -0.757 0.000 0.855 246 N CB 0.483 38.262 38.487 -1.180 0.000 0.974 246 N HN 0.607 nan 8.380 nan 0.000 0.482 247 T N -1.806 112.344 114.554 -0.673 0.000 3.166 247 T HA -0.016 4.334 4.350 0.000 0.000 0.182 247 T C 2.027 176.515 174.700 -0.354 0.000 0.810 247 T CA 0.923 62.701 62.100 -0.537 0.000 1.441 247 T CB -0.820 67.801 68.868 -0.413 0.000 2.201 247 T HN 0.028 nan 8.240 nan 0.000 0.414 248 T N -0.604 113.768 114.554 -0.304 0.000 2.951 248 T HA 0.406 4.756 4.350 0.000 0.000 0.268 248 T C 1.434 175.987 174.700 -0.245 0.000 1.073 248 T CA 0.803 62.756 62.100 -0.244 0.000 1.134 248 T CB -1.327 67.405 68.868 -0.228 0.000 0.884 248 T HN 1.667 nan 8.240 nan 0.000 0.479 249 G N 0.335 108.944 108.800 -0.317 0.000 2.795 249 G HA2 -0.166 3.794 3.960 0.000 0.000 0.664 249 G HA3 -0.166 3.794 3.960 0.000 0.000 0.664 249 G C -0.300 174.417 174.900 -0.305 0.000 1.381 249 G CA -0.209 44.747 45.100 -0.240 0.000 0.853 249 G HN 0.366 nan 8.290 nan 0.000 0.545 250 Y N 0.213 120.447 120.300 -0.109 0.000 2.524 250 Y HA 0.364 4.914 4.550 0.000 0.000 0.266 250 Y C 2.587 178.461 175.900 -0.043 0.000 1.180 250 Y CA 0.834 58.882 58.100 -0.086 0.000 1.244 250 Y CB 0.959 39.354 38.460 -0.109 0.000 1.125 250 Y HN 0.422 nan 8.280 nan 0.000 0.524 251 S N -0.807 114.934 115.700 0.068 0.000 2.446 251 S HA -0.107 4.363 4.470 0.000 0.000 0.225 251 S C 0.410 175.028 174.600 0.029 0.000 1.016 251 S CA 0.220 58.453 58.200 0.055 0.000 0.943 251 S CB -0.213 63.004 63.200 0.030 0.000 0.786 251 S HN 0.425 nan 8.310 nan 0.000 0.508 252 D N 1.557 121.952 120.400 -0.009 0.000 2.356 252 D HA 0.063 4.703 4.640 0.000 0.000 0.272 252 D C 1.138 177.440 176.300 0.003 0.000 1.337 252 D CA 0.074 54.062 54.000 -0.021 0.000 0.970 252 D CB 0.390 41.153 40.800 -0.061 0.000 1.092 252 D HN 0.077 nan 8.370 nan 0.000 0.516 253 R N 3.089 123.603 120.500 0.023 0.000 2.133 253 R HA -0.235 4.105 4.340 0.000 0.000 0.247 253 R C 2.001 178.318 176.300 0.030 0.000 1.151 253 R CA 1.458 57.585 56.100 0.044 0.000 0.971 253 R CB -0.225 30.103 30.300 0.046 0.000 0.866 253 R HN 0.547 nan 8.270 nan 0.000 0.447 254 A N 0.458 123.283 122.820 0.007 0.000 1.898 254 A HA -0.099 4.221 4.320 0.000 0.000 0.216 254 A C 2.349 179.928 177.584 -0.008 0.000 1.181 254 A CA 1.303 53.340 52.037 -0.000 0.000 0.620 254 A CB -0.407 18.585 19.000 -0.013 0.000 0.819 254 A HN 0.116 nan 8.150 nan 0.000 0.442 255 V N -0.260 119.636 119.914 -0.030 0.000 2.270 255 V HA -0.220 3.900 4.120 0.000 0.000 0.245 255 V C 2.485 178.573 176.094 -0.009 0.000 1.043 255 V CA 1.935 64.199 62.300 -0.059 0.000 1.014 255 V CB -0.835 30.904 31.823 -0.141 0.000 0.645 255 V HN 0.595 nan 8.190 nan 0.000 0.447 256 L N 0.741 121.984 121.223 0.034 0.000 2.013 256 L HA -0.233 4.107 4.340 0.000 0.000 0.212 256 L C 2.489 179.399 176.870 0.067 0.000 1.073 256 L CA 2.718 57.621 54.840 0.105 0.000 0.753 256 L CB -0.765 41.360 42.059 0.110 0.000 0.890 256 L HN 0.557 nan 8.230 nan 0.000 0.432 257 E N -0.289 119.941 120.200 0.050 0.000 2.058 257 E HA -0.307 4.043 4.350 0.000 0.000 0.194 257 E C 2.450 179.079 176.600 0.049 0.000 0.997 257 E CA 1.806 58.232 56.400 0.042 0.000 0.801 257 E CB -0.436 29.288 29.700 0.040 0.000 0.746 257 E HN 0.476 nan 8.360 nan 0.000 0.450 258 R N 0.117 120.644 120.500 0.044 0.000 2.094 258 R HA -0.204 4.136 4.340 0.000 0.000 0.239 258 R C 2.148 178.515 176.300 0.112 0.000 1.137 258 R CA 1.866 57.998 56.100 0.052 0.000 0.943 258 R CB -0.234 30.073 30.300 0.011 0.000 0.850 258 R HN 0.224 nan 8.270 nan 0.000 0.433 259 E N 0.154 120.436 120.200 0.136 0.000 2.058 259 E HA -0.163 4.188 4.350 0.000 0.000 0.194 259 E C 2.094 178.861 176.600 0.279 0.000 0.997 259 E CA 1.394 57.954 56.400 0.267 0.000 0.801 259 E CB -0.387 29.513 29.700 0.334 0.000 0.746 259 E HN 0.226 nan 8.360 nan 0.000 0.450 260 V N 1.177 121.169 119.914 0.130 0.000 2.407 260 V HA -0.251 3.869 4.120 0.000 0.000 0.248 260 V C 2.497 178.614 176.094 0.039 0.000 1.055 260 V CA 1.685 64.011 62.300 0.043 0.000 1.049 260 V CB -0.448 31.347 31.823 -0.046 0.000 0.662 260 V HN 0.179 nan 8.190 nan 0.000 0.455 261 Q N -0.588 119.252 119.800 0.067 0.000 2.020 261 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 261 Q C 2.090 178.138 176.000 0.079 0.000 0.982 261 Q CA 2.192 58.024 55.803 0.048 0.000 0.838 261 Q CB -0.661 28.114 28.738 0.062 0.000 0.899 261 Q HN 0.715 nan 8.270 nan 0.000 0.423 262 Y N 0.416 120.736 120.300 0.033 0.000 2.114 262 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 262 Y C 2.138 178.085 175.900 0.078 0.000 1.165 262 Y CA 2.296 60.428 58.100 0.052 0.000 1.148 262 Y CB -0.677 37.831 38.460 0.079 0.000 0.972 262 Y HN 0.158 nan 8.280 nan 0.000 0.504 263 T N 1.321 115.958 114.554 0.139 0.000 2.622 263 T HA -0.223 4.127 4.350 0.000 0.000 0.266 263 T C 2.089 176.647 174.700 -0.237 0.000 1.047 263 T CA 1.967 64.076 62.100 0.016 0.000 1.159 263 T CB -0.771 68.178 68.868 0.134 0.000 0.863 263 T HN 0.327 nan 8.240 nan 0.000 0.422 264 L N 0.757 121.841 121.223 -0.232 0.000 2.081 264 L HA -0.160 4.180 4.340 0.000 0.000 0.212 264 L C 2.837 179.536 176.870 -0.284 0.000 1.080 264 L CA 1.319 55.970 54.840 -0.315 0.000 0.754 264 L CB -0.534 41.383 42.059 -0.235 0.000 0.893 264 L HN 0.237 nan 8.230 nan 0.000 0.433 265 E N 0.182 120.249 120.200 -0.222 0.000 2.051 265 E HA -0.231 4.119 4.350 0.000 0.000 0.192 265 E C 2.199 178.644 176.600 -0.259 0.000 0.991 265 E CA 1.566 57.839 56.400 -0.212 0.000 0.799 265 E CB -0.064 29.536 29.700 -0.167 0.000 0.748 265 E HN 0.193 nan 8.360 nan 0.000 0.449 266 M N -0.008 119.396 119.600 -0.326 0.000 2.117 266 M HA -0.087 4.393 4.480 0.000 0.000 0.262 266 M C 2.468 178.618 176.300 -0.250 0.000 1.065 266 M CA 1.221 56.359 55.300 -0.270 0.000 1.114 266 M CB -0.922 31.544 32.600 -0.223 0.000 1.361 266 M HN 0.204 nan 8.290 nan 0.000 0.408 267 I N -0.039 120.313 120.570 -0.362 0.000 2.264 267 I HA -0.336 3.834 4.170 0.000 0.000 0.248 267 I C 2.329 178.268 176.117 -0.297 0.000 1.111 267 I CA 1.310 62.355 61.300 -0.426 0.000 1.382 267 I CB -0.402 37.134 38.000 -0.773 0.000 1.060 267 I HN 0.359 nan 8.210 nan 0.000 0.418 268 K N 0.281 120.473 120.400 -0.347 0.000 2.057 268 K HA -0.159 4.161 4.320 0.000 0.000 0.206 268 K C 1.989 178.433 176.600 -0.261 0.000 1.050 268 K CA 1.183 57.185 56.287 -0.474 0.000 0.935 268 K CB -0.136 32.105 32.500 -0.432 0.000 0.715 268 K HN 0.099 nan 8.250 nan 0.000 0.439 269 L N 0.121 121.251 121.223 -0.156 0.000 2.093 269 L HA -0.092 4.248 4.340 0.000 0.000 0.208 269 L C 0.832 177.704 176.870 0.003 0.000 1.085 269 L CA 1.370 56.176 54.840 -0.057 0.000 0.755 269 L CB 0.037 42.060 42.059 -0.061 0.000 0.904 269 L HN -0.106 nan 8.230 nan 0.000 0.435 270 V N -0.710 119.200 119.914 -0.008 0.000 2.462 270 V HA 0.209 4.329 4.120 0.000 0.000 0.257 270 V C -1.649 174.501 176.094 0.093 0.000 0.944 270 V CA -0.799 61.539 62.300 0.063 0.000 0.903 270 V CB 0.906 32.761 31.823 0.054 0.000 1.128 270 V HN 0.058 nan 8.190 nan 0.000 0.486 271 P HA -0.198 nan 4.420 nan 0.000 0.219 271 P C 0.911 178.307 177.300 0.160 0.000 1.153 271 P CA 1.760 64.958 63.100 0.163 0.000 0.865 271 P CB 0.090 31.890 31.700 0.166 0.000 0.788 272 H N -3.494 115.734 119.070 0.264 0.000 2.529 272 H HA 0.134 4.690 4.556 0.000 0.000 0.277 272 H C 0.457 175.886 175.328 0.168 0.000 1.004 272 H CA -0.287 55.945 56.048 0.306 0.000 1.167 272 H CB -0.682 29.231 29.762 0.251 0.000 1.445 272 H HN 0.026 nan 8.280 nan 0.000 0.554 273 N N 1.441 120.229 118.700 0.146 0.000 2.402 273 N HA -0.069 4.671 4.740 0.000 0.000 0.252 273 N C 1.050 176.464 175.510 -0.161 0.000 1.118 273 N CA 0.099 53.149 53.050 -0.001 0.000 0.945 273 N CB 0.673 39.158 38.487 -0.004 0.000 1.147 273 N HN 0.362 nan 8.380 nan 0.000 0.495 274 E N 2.274 122.250 120.200 -0.373 0.000 2.265 274 E HA -0.166 4.184 4.350 0.000 0.000 0.196 274 E C 0.846 177.268 176.600 -0.297 0.000 0.996 274 E CA 0.769 56.836 56.400 -0.557 0.000 0.832 274 E CB 0.231 29.599 29.700 -0.554 0.000 0.756 274 E HN 0.652 nan 8.360 nan 0.000 0.491 275 S N 0.171 115.677 115.700 -0.322 0.000 2.348 275 S HA -0.196 4.274 4.470 0.000 0.000 0.221 275 S C 1.997 176.104 174.600 -0.821 0.000 1.033 275 S CA 1.087 58.987 58.200 -0.500 0.000 1.010 275 S CB -0.300 62.562 63.200 -0.562 0.000 0.891 275 S HN 0.513 nan 8.310 nan 0.000 0.442 276 A N 0.553 122.778 122.820 -0.992 0.000 1.892 276 A HA -0.183 4.137 4.320 0.000 0.000 0.218 276 A C 1.863 179.123 177.584 -0.541 0.000 1.188 276 A CA 1.724 53.117 52.037 -1.074 0.000 0.631 276 A CB -1.236 17.300 19.000 -0.773 0.000 0.822 276 A HN 0.690 nan 8.150 nan 0.000 0.447 277 W N 0.363 121.461 121.300 -0.336 0.000 2.335 277 W HA -0.173 4.487 4.660 0.000 0.000 0.311 277 W C 2.181 178.687 176.519 -0.021 0.000 1.213 277 W CA 1.314 58.589 57.345 -0.117 0.000 1.274 277 W CB -0.362 29.029 29.460 -0.115 0.000 1.148 277 W HN 0.354 nan 8.180 nan 0.000 0.498 278 N N -1.016 117.741 118.700 0.096 0.000 2.244 278 N HA -0.214 4.526 4.740 0.000 0.000 0.183 278 N C 1.351 176.892 175.510 0.052 0.000 1.016 278 N CA 1.375 54.456 53.050 0.052 0.000 0.866 278 N CB -1.149 37.329 38.487 -0.014 0.000 0.980 278 N HN 0.221 nan 8.380 nan 0.000 0.430 279 Y N 1.397 121.614 120.300 -0.138 0.000 2.163 279 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 279 Y C 2.217 178.121 175.900 0.006 0.000 1.136 279 Y CA 0.925 58.997 58.100 -0.048 0.000 1.147 279 Y CB -0.615 37.797 38.460 -0.080 0.000 0.987 279 Y HN -0.015 nan 8.280 nan 0.000 0.509 280 L N 1.126 122.339 121.223 -0.017 0.000 2.042 280 L HA -0.210 4.130 4.340 0.000 0.000 0.210 280 L C 2.473 179.392 176.870 0.082 0.000 1.076 280 L CA 2.376 57.200 54.840 -0.027 0.000 0.749 280 L CB -0.842 41.210 42.059 -0.011 0.000 0.893 280 L HN 0.283 nan 8.230 nan 0.000 0.432 281 K N -1.119 119.384 120.400 0.172 0.000 2.103 281 K HA -0.079 4.241 4.320 0.000 0.000 0.204 281 K C 2.001 178.540 176.600 -0.101 0.000 1.052 281 K CA 1.155 57.427 56.287 -0.025 0.000 0.945 281 K CB -0.520 31.862 32.500 -0.196 0.000 0.722 281 K HN 0.455 nan 8.250 nan 0.000 0.443 282 G N 2.111 110.843 108.800 -0.113 0.000 2.418 282 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 282 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 282 G C 1.481 176.252 174.900 -0.215 0.000 1.158 282 G CA 1.123 46.138 45.100 -0.142 0.000 0.771 282 G HN 0.531 nan 8.290 nan 0.000 0.545 283 I N -2.190 118.155 120.570 -0.376 0.000 3.291 283 I HA 0.276 4.446 4.170 0.000 0.000 0.279 283 I C 1.819 177.741 176.117 -0.325 0.000 1.294 283 I CA 0.681 61.672 61.300 -0.516 0.000 1.428 283 I CB -0.024 37.517 38.000 -0.764 0.000 1.070 283 I HN 0.100 nan 8.210 nan 0.000 0.478 284 L N 0.622 121.708 121.223 -0.228 0.000 2.642 284 L HA 0.112 4.452 4.340 0.000 0.000 0.233 284 L C 2.605 179.451 176.870 -0.040 0.000 1.077 284 L CA 0.269 54.992 54.840 -0.196 0.000 0.879 284 L CB -0.304 41.594 42.059 -0.269 0.000 1.151 284 L HN 0.248 nan 8.230 nan 0.000 0.495 285 Q N 0.177 119.944 119.800 -0.054 0.000 2.226 285 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 285 Q C 0.964 176.971 176.000 0.012 0.000 0.975 285 Q CA 1.704 57.494 55.803 -0.022 0.000 0.866 285 Q CB -0.203 28.499 28.738 -0.061 0.000 0.915 285 Q HN 0.369 nan 8.270 nan 0.000 0.440 286 D N 0.691 121.094 120.400 0.006 0.000 2.123 286 D HA -0.057 4.583 4.640 0.000 0.000 0.200 286 D C 1.946 178.281 176.300 0.058 0.000 0.976 286 D CA 0.728 54.744 54.000 0.026 0.000 0.831 286 D CB 0.036 40.845 40.800 0.016 0.000 0.974 286 D HN 0.199 nan 8.370 nan 0.000 0.469 287 R N 0.166 120.725 120.500 0.099 0.000 2.189 287 R HA 0.164 4.504 4.340 0.000 0.000 0.218 287 R C 0.842 177.224 176.300 0.137 0.000 1.074 287 R CA 0.526 56.708 56.100 0.136 0.000 0.991 287 R CB -0.249 30.194 30.300 0.239 0.000 0.883 287 R HN 0.188 nan 8.270 nan 0.000 0.457 288 G N 0.264 109.160 108.800 0.159 0.000 3.367 288 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 288 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 288 G C 0.411 175.450 174.900 0.231 0.000 1.146 288 G CA -0.673 44.508 45.100 0.134 0.000 0.913 288 G HN 0.107 nan 8.290 nan 0.000 0.554 289 L N 1.712 123.042 121.223 0.178 0.000 2.083 289 L HA -0.115 4.225 4.340 0.000 0.000 0.209 289 L C 3.141 180.160 176.870 0.248 0.000 1.083 289 L CA 2.227 57.207 54.840 0.235 0.000 0.752 289 L CB -0.492 41.650 42.059 0.139 0.000 0.899 289 L HN 0.908 nan 8.230 nan 0.000 0.433 290 S N -0.376 115.410 115.700 0.143 0.000 2.507 290 S HA -0.218 4.252 4.470 0.000 0.000 0.235 290 S C 1.987 176.608 174.600 0.036 0.000 0.988 290 S CA 0.674 58.931 58.200 0.095 0.000 0.944 290 S CB -0.484 62.751 63.200 0.058 0.000 0.762 290 S HN 0.404 nan 8.310 nan 0.000 0.526 291 R N 0.193 120.683 120.500 -0.016 0.000 2.237 291 R HA -0.015 4.325 4.340 0.000 0.000 0.219 291 R C -0.520 175.455 176.300 -0.540 0.000 1.080 291 R CA 0.723 56.647 56.100 -0.292 0.000 0.995 291 R CB -0.052 29.994 30.300 -0.423 0.000 0.875 291 R HN 0.554 nan 8.270 nan 0.000 0.462 292 Y N 0.798 121.121 120.300 0.039 0.000 2.842 292 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 292 Y C -1.570 174.354 175.900 0.040 0.000 1.019 292 Y CA -2.751 55.371 58.100 0.037 0.000 1.258 292 Y CB 1.430 39.915 38.460 0.042 0.000 1.106 292 Y HN 0.050 nan 8.280 nan 0.000 0.545 293 P HA -0.190 nan 4.420 nan 0.000 0.217 293 P C 0.560 177.909 177.300 0.081 0.000 1.148 293 P CA 1.501 64.644 63.100 0.072 0.000 0.828 293 P CB 0.605 32.325 31.700 0.033 0.000 0.783 294 N N -0.556 118.196 118.700 0.087 0.000 2.457 294 N HA -0.039 4.701 4.740 0.000 0.000 0.180 294 N C 1.763 177.307 175.510 0.057 0.000 1.050 294 N CA 0.177 53.266 53.050 0.065 0.000 0.906 294 N CB -0.871 37.650 38.487 0.057 0.000 0.968 294 N HN 0.106 nan 8.380 nan 0.000 0.445 295 L N 0.977 122.249 121.223 0.081 0.000 1.970 295 L HA -0.133 4.207 4.340 0.000 0.000 0.212 295 L C 2.059 178.938 176.870 0.015 0.000 1.071 295 L CA 1.322 56.185 54.840 0.039 0.000 0.751 295 L CB -0.998 41.114 42.059 0.089 0.000 0.889 295 L HN 0.068 nan 8.230 nan 0.000 0.432 296 L N 0.476 121.731 121.223 0.052 0.000 1.978 296 L HA -0.321 4.019 4.340 0.000 0.000 0.218 296 L C 2.365 179.254 176.870 0.031 0.000 1.075 296 L CA 2.250 57.114 54.840 0.041 0.000 0.767 296 L CB -1.419 40.689 42.059 0.081 0.000 0.890 296 L HN 0.498 nan 8.230 nan 0.000 0.434 297 N N -0.450 118.276 118.700 0.042 0.000 2.094 297 N HA -0.235 4.505 4.740 0.000 0.000 0.191 297 N C 1.727 177.249 175.510 0.019 0.000 1.023 297 N CA 1.833 54.905 53.050 0.036 0.000 0.857 297 N CB -0.403 38.106 38.487 0.036 0.000 1.013 297 N HN 0.641 nan 8.380 nan 0.000 0.426 298 Q N 0.357 120.160 119.800 0.004 0.000 2.224 298 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 298 Q C 2.203 178.190 176.000 -0.023 0.000 0.970 298 Q CA 0.607 56.401 55.803 -0.014 0.000 0.865 298 Q CB 0.020 28.737 28.738 -0.035 0.000 0.922 298 Q HN 0.425 nan 8.270 nan 0.000 0.445 299 L N 0.102 121.308 121.223 -0.028 0.000 2.095 299 L HA -0.110 4.230 4.340 0.000 0.000 0.204 299 L C 2.227 179.114 176.870 0.028 0.000 1.080 299 L CA 0.602 55.436 54.840 -0.010 0.000 0.759 299 L CB -0.291 41.746 42.059 -0.037 0.000 0.914 299 L HN 0.229 nan 8.230 nan 0.000 0.439 300 L N -0.304 120.932 121.223 0.023 0.000 2.127 300 L HA -0.214 4.126 4.340 0.000 0.000 0.211 300 L C 1.086 177.978 176.870 0.037 0.000 1.089 300 L CA 0.883 55.743 54.840 0.033 0.000 0.757 300 L CB -0.463 41.621 42.059 0.042 0.000 0.899 300 L HN 0.271 nan 8.230 nan 0.000 0.434 301 D N -0.142 120.279 120.400 0.035 0.000 2.400 301 D HA 0.080 4.720 4.640 0.000 0.000 0.243 301 D C 1.466 177.807 176.300 0.067 0.000 1.184 301 D CA 0.558 54.582 54.000 0.040 0.000 0.853 301 D CB 0.470 41.289 40.800 0.031 0.000 0.944 301 D HN 0.378 nan 8.370 nan 0.000 0.501 302 L N -0.875 120.397 121.223 0.081 0.000 2.953 302 L HA 0.059 4.399 4.340 0.000 0.000 0.258 302 L C 2.138 179.072 176.870 0.107 0.000 1.100 302 L CA -0.099 54.827 54.840 0.143 0.000 0.971 302 L CB 0.334 42.490 42.059 0.161 0.000 1.474 302 L HN -0.166 nan 8.230 nan 0.000 0.540 303 Q N 0.944 120.782 119.800 0.062 0.000 2.133 303 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 303 Q C -0.584 175.423 176.000 0.012 0.000 0.991 303 Q CA 1.991 57.812 55.803 0.029 0.000 0.867 303 Q CB -1.055 27.691 28.738 0.013 0.000 0.911 303 Q HN 0.393 nan 8.270 nan 0.000 0.417 304 P HA -0.238 nan 4.420 nan 0.000 0.212 304 P C 1.488 178.760 177.300 -0.045 0.000 1.174 304 P CA 2.466 65.556 63.100 -0.016 0.000 0.934 304 P CB -0.072 31.619 31.700 -0.014 0.000 0.791 305 S N -3.273 112.367 115.700 -0.100 0.000 2.541 305 S HA -0.005 4.465 4.470 0.000 0.000 0.219 305 S C 1.373 175.867 174.600 -0.177 0.000 1.025 305 S CA 0.026 58.106 58.200 -0.200 0.000 0.917 305 S CB -1.251 61.713 63.200 -0.392 0.000 0.859 305 S HN 0.151 nan 8.310 nan 0.000 0.584 306 H N 2.463 121.556 119.070 0.039 0.000 3.663 306 H HA 0.454 5.010 4.556 0.000 0.000 0.250 306 H C 0.342 175.693 175.328 0.039 0.000 1.363 306 H CA 0.221 56.298 56.048 0.048 0.000 1.259 306 H CB -0.806 28.986 29.762 0.051 0.000 1.435 306 H HN 0.348 nan 8.280 nan 0.000 0.692 307 S N 1.074 116.819 115.700 0.074 0.000 2.669 307 S HA 0.501 4.971 4.470 0.000 0.000 0.270 307 S C 0.200 174.745 174.600 -0.091 0.000 1.225 307 S CA -0.127 58.078 58.200 0.009 0.000 0.991 307 S CB 0.919 64.117 63.200 -0.003 0.000 0.987 307 S HN 0.655 nan 8.310 nan 0.000 0.552 308 S N 1.042 116.648 115.700 -0.156 0.000 2.633 308 S HA 0.402 4.872 4.470 0.000 0.000 0.271 308 S C -2.807 171.615 174.600 -0.296 0.000 1.112 308 S CA -0.867 57.190 58.200 -0.238 0.000 0.828 308 S CB 1.060 64.018 63.200 -0.403 0.000 1.086 308 S HN 0.466 nan 8.310 nan 0.000 0.461 309 P HA -0.016 nan 4.420 nan 0.000 0.230 309 P C 0.823 177.847 177.300 -0.459 0.000 1.158 309 P CA 0.983 63.843 63.100 -0.400 0.000 0.769 309 P CB -0.305 31.157 31.700 -0.397 0.000 0.807 310 Y N -0.141 119.918 120.300 -0.403 0.000 2.184 310 Y HA -0.074 4.476 4.550 -0.000 0.000 0.290 310 Y C 2.770 178.112 175.900 -0.930 0.000 1.129 310 Y CA 0.404 58.101 58.100 -0.670 0.000 1.144 310 Y CB -0.979 36.835 38.460 -1.077 0.000 0.995 310 Y HN -0.166 nan 8.280 nan 0.000 0.513 311 L N 0.085 120.747 121.223 -0.935 0.000 2.046 311 L HA -0.221 4.119 4.340 0.000 0.000 0.208 311 L C 2.030 178.734 176.870 -0.278 0.000 1.077 311 L CA 1.459 55.856 54.840 -0.738 0.000 0.747 311 L CB -0.347 41.522 42.059 -0.316 0.000 0.896 311 L HN 0.273 nan 8.230 nan 0.000 0.432 312 I N -0.113 120.302 120.570 -0.258 0.000 2.226 312 I HA -0.268 3.902 4.170 0.000 0.000 0.245 312 I C 2.748 178.745 176.117 -0.201 0.000 1.100 312 I CA 1.093 62.267 61.300 -0.210 0.000 1.374 312 I CB -0.586 37.261 38.000 -0.255 0.000 1.057 312 I HN 0.312 nan 8.210 nan 0.000 0.413 313 A N 0.437 123.151 122.820 -0.177 0.000 1.933 313 A HA -0.225 4.095 4.320 0.000 0.000 0.218 313 A C 2.250 179.892 177.584 0.098 0.000 1.175 313 A CA 1.301 53.333 52.037 -0.009 0.000 0.628 313 A CB -0.932 18.218 19.000 0.250 0.000 0.814 313 A HN 0.414 nan 8.150 nan 0.000 0.444 314 F N 0.369 120.277 119.950 -0.071 0.000 2.113 314 F HA -0.130 4.397 4.527 0.000 0.000 0.297 314 F C 2.055 177.805 175.800 -0.084 0.000 1.103 314 F CA 1.498 59.497 58.000 -0.000 0.000 1.248 314 F CB -0.113 38.936 39.000 0.082 0.000 0.999 314 F HN 0.127 nan 8.300 nan 0.000 0.475 315 L N -0.621 120.649 121.223 0.079 0.000 2.013 315 L HA -0.299 4.041 4.340 0.000 0.000 0.212 315 L C 2.294 178.901 176.870 -0.438 0.000 1.073 315 L CA 1.259 55.941 54.840 -0.263 0.000 0.753 315 L CB -1.050 40.834 42.059 -0.293 0.000 0.890 315 L HN 0.030 nan 8.230 nan 0.000 0.432 316 V N -0.405 119.415 119.914 -0.157 0.000 2.343 316 V HA -0.300 3.820 4.120 0.000 0.000 0.247 316 V C 2.187 178.311 176.094 0.050 0.000 1.051 316 V CA 1.905 64.212 62.300 0.010 0.000 1.036 316 V CB -0.574 31.289 31.823 0.066 0.000 0.654 316 V HN 0.466 nan 8.190 nan 0.000 0.451 317 D N 0.074 120.489 120.400 0.024 0.000 2.104 317 D HA -0.158 4.482 4.640 0.000 0.000 0.194 317 D C 2.143 178.441 176.300 -0.003 0.000 0.994 317 D CA 1.640 55.636 54.000 -0.008 0.000 0.830 317 D CB -0.076 40.620 40.800 -0.172 0.000 0.959 317 D HN 0.404 nan 8.370 nan 0.000 0.452 318 I N 0.297 120.858 120.570 -0.016 0.000 2.142 318 I HA -0.304 3.866 4.170 0.000 0.000 0.240 318 I C 2.450 178.622 176.117 0.091 0.000 1.078 318 I CA 1.170 62.491 61.300 0.035 0.000 1.343 318 I CB -0.497 37.511 38.000 0.014 0.000 1.046 318 I HN 0.083 nan 8.210 nan 0.000 0.405 319 Y N 0.726 121.059 120.300 0.055 0.000 2.128 319 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 319 Y C 2.769 178.658 175.900 -0.018 0.000 1.154 319 Y CA 1.256 59.364 58.100 0.012 0.000 1.149 319 Y CB -0.303 38.161 38.460 0.007 0.000 0.976 319 Y HN 0.249 nan 8.280 nan 0.000 0.505 320 E N 0.634 120.936 120.200 0.170 0.000 2.058 320 E HA -0.291 4.059 4.350 0.000 0.000 0.194 320 E C 1.702 178.334 176.600 0.053 0.000 0.997 320 E CA 1.726 58.184 56.400 0.097 0.000 0.801 320 E CB -0.150 29.613 29.700 0.106 0.000 0.746 320 E HN 0.352 nan 8.360 nan 0.000 0.450 321 D N -0.451 119.987 120.400 0.062 0.000 2.144 321 D HA -0.144 4.496 4.640 0.000 0.000 0.200 321 D C 2.035 178.352 176.300 0.028 0.000 0.978 321 D CA 1.188 55.218 54.000 0.050 0.000 0.833 321 D CB -0.003 40.833 40.800 0.060 0.000 0.961 321 D HN 0.221 nan 8.370 nan 0.000 0.470 322 M N -0.413 119.212 119.600 0.042 0.000 2.065 322 M HA -0.145 4.335 4.480 0.000 0.000 0.259 322 M C 2.256 178.515 176.300 -0.068 0.000 1.069 322 M CA 1.193 56.505 55.300 0.020 0.000 1.110 322 M CB -0.304 32.341 32.600 0.075 0.000 1.328 322 M HN 0.090 nan 8.290 nan 0.000 0.405 323 L N -0.583 120.539 121.223 -0.167 0.000 2.261 323 L HA -0.194 4.146 4.340 0.000 0.000 0.216 323 L C 2.028 178.646 176.870 -0.420 0.000 1.114 323 L CA 0.868 55.434 54.840 -0.457 0.000 0.777 323 L CB -0.625 40.919 42.059 -0.858 0.000 0.910 323 L HN 0.284 nan 8.230 nan 0.000 0.440 324 E N 0.051 120.162 120.200 -0.148 0.000 2.481 324 E HA -0.036 4.314 4.350 0.000 0.000 0.195 324 E C 0.522 177.139 176.600 0.029 0.000 1.047 324 E CA 0.349 56.769 56.400 0.034 0.000 0.867 324 E CB 0.264 30.007 29.700 0.072 0.000 0.858 324 E HN 0.321 nan 8.360 nan 0.000 0.513 325 N N 0.999 119.695 118.700 -0.007 0.000 2.571 325 N HA 0.042 4.782 4.740 0.000 0.000 0.298 325 N C -0.977 174.529 175.510 -0.007 0.000 1.671 325 N CA -0.120 52.932 53.050 0.003 0.000 0.900 325 N CB 0.986 39.476 38.487 0.005 0.000 1.365 325 N HN -0.061 nan 8.380 nan 0.000 0.493 326 Q N 0.473 120.266 119.800 -0.013 0.000 2.391 326 Q HA -0.189 4.151 4.340 0.000 0.000 0.366 326 Q C 0.226 176.215 176.000 -0.020 0.000 1.305 326 Q CA 0.406 56.201 55.803 -0.015 0.000 1.123 326 Q CB -1.622 27.118 28.738 0.003 0.000 1.259 326 Q HN 0.641 nan 8.270 nan 0.000 0.307 327 C N -1.300 117.980 119.300 -0.033 0.000 2.396 327 C HA 0.603 5.063 4.460 0.000 0.000 0.359 327 C C 0.548 175.525 174.990 -0.023 0.000 1.307 327 C CA -1.183 57.822 59.018 -0.022 0.000 2.392 327 C CB 0.972 28.701 27.740 -0.018 0.000 2.245 327 C HN 0.579 nan 8.230 nan 0.000 0.615 328 D N 1.690 122.081 120.400 -0.015 0.000 2.345 328 D HA 0.161 4.801 4.640 0.000 0.000 0.247 328 D C 0.038 176.322 176.300 -0.026 0.000 1.108 328 D CA 0.737 54.727 54.000 -0.016 0.000 0.894 328 D CB 0.219 41.014 40.800 -0.009 0.000 1.203 328 D HN 0.676 nan 8.370 nan 0.000 0.430 329 N N 1.620 120.303 118.700 -0.029 0.000 2.746 329 N HA -0.205 4.535 4.740 0.000 0.000 0.250 329 N C 1.007 176.484 175.510 -0.056 0.000 1.055 329 N CA 0.493 53.519 53.050 -0.039 0.000 0.699 329 N CB -0.803 37.658 38.487 -0.042 0.000 0.919 329 N HN 0.586 nan 8.380 nan 0.000 0.548 330 K N 1.080 121.451 120.400 -0.049 0.000 2.015 330 K HA -0.224 4.096 4.320 0.000 0.000 0.216 330 K C 1.706 178.264 176.600 -0.071 0.000 1.052 330 K CA 2.035 58.285 56.287 -0.062 0.000 0.937 330 K CB -0.072 32.406 32.500 -0.038 0.000 0.719 330 K HN 0.454 nan 8.250 nan 0.000 0.446 331 E N 0.072 120.242 120.200 -0.050 0.000 2.118 331 E HA -0.251 4.099 4.350 0.000 0.000 0.195 331 E C 1.711 178.265 176.600 -0.077 0.000 0.992 331 E CA 1.766 58.136 56.400 -0.050 0.000 0.804 331 E CB -0.147 29.533 29.700 -0.033 0.000 0.741 331 E HN 0.399 nan 8.360 nan 0.000 0.458 332 D N 0.020 120.369 120.400 -0.085 0.000 2.144 332 D HA -0.170 4.470 4.640 0.000 0.000 0.199 332 D C 1.854 178.045 176.300 -0.182 0.000 0.984 332 D CA 0.995 54.930 54.000 -0.107 0.000 0.834 332 D CB -0.022 40.725 40.800 -0.087 0.000 0.955 332 D HN 0.170 nan 8.370 nan 0.000 0.465 333 I N 0.693 121.135 120.570 -0.213 0.000 2.202 333 I HA -0.174 3.996 4.170 0.000 0.000 0.242 333 I C 2.587 178.486 176.117 -0.363 0.000 1.091 333 I CA 0.661 61.736 61.300 -0.375 0.000 1.368 333 I CB -1.132 36.709 38.000 -0.265 0.000 1.058 333 I HN 0.266 nan 8.210 nan 0.000 0.410 334 L N 1.011 122.119 121.223 -0.193 0.000 1.971 334 L HA -0.305 4.035 4.340 0.000 0.000 0.215 334 L C 2.371 179.174 176.870 -0.112 0.000 1.072 334 L CA 1.857 56.629 54.840 -0.112 0.000 0.758 334 L CB -0.441 41.591 42.059 -0.045 0.000 0.889 334 L HN 0.324 nan 8.230 nan 0.000 0.433 335 N N 0.113 118.748 118.700 -0.109 0.000 2.205 335 N HA -0.223 4.517 4.740 0.000 0.000 0.186 335 N C 1.699 177.145 175.510 -0.107 0.000 1.015 335 N CA 1.268 54.266 53.050 -0.087 0.000 0.862 335 N CB -0.215 38.228 38.487 -0.073 0.000 0.986 335 N HN 0.417 nan 8.380 nan 0.000 0.429 336 K N 0.644 120.927 120.400 -0.195 0.000 2.097 336 K HA 0.014 4.334 4.320 0.000 0.000 0.206 336 K C 2.012 178.562 176.600 -0.084 0.000 1.049 336 K CA 1.129 57.292 56.287 -0.206 0.000 0.933 336 K CB -0.029 32.179 32.500 -0.486 0.000 0.717 336 K HN 0.130 nan 8.250 nan 0.000 0.442 337 A N 1.083 123.845 122.820 -0.097 0.000 1.897 337 A HA -0.065 4.255 4.320 0.000 0.000 0.215 337 A C 2.021 179.627 177.584 0.037 0.000 1.181 337 A CA 0.953 53.059 52.037 0.115 0.000 0.620 337 A CB -0.458 18.629 19.000 0.145 0.000 0.821 337 A HN 0.147 nan 8.150 nan 0.000 0.443 338 L N -0.021 121.199 121.223 -0.005 0.000 2.141 338 L HA -0.198 4.142 4.340 0.000 0.000 0.209 338 L C 2.612 179.467 176.870 -0.025 0.000 1.094 338 L CA 1.711 56.544 54.840 -0.011 0.000 0.763 338 L CB -0.630 41.419 42.059 -0.018 0.000 0.908 338 L HN 0.731 nan 8.230 nan 0.000 0.437 339 E N 0.421 120.603 120.200 -0.030 0.000 2.158 339 E HA -0.146 4.204 4.350 0.000 0.000 0.191 339 E C 2.206 178.772 176.600 -0.057 0.000 0.982 339 E CA 0.679 57.057 56.400 -0.038 0.000 0.823 339 E CB -0.234 29.446 29.700 -0.033 0.000 0.766 339 E HN 0.449 nan 8.360 nan 0.000 0.468 340 L N 0.616 121.806 121.223 -0.054 0.000 2.072 340 L HA -0.110 4.230 4.340 0.000 0.000 0.205 340 L C 2.598 179.326 176.870 -0.236 0.000 1.079 340 L CA 0.766 55.534 54.840 -0.120 0.000 0.752 340 L CB -0.489 41.527 42.059 -0.071 0.000 0.906 340 L HN 0.382 nan 8.230 nan 0.000 0.436 341 C N 0.033 119.225 119.300 -0.180 0.000 2.413 341 C HA -0.194 4.266 4.460 0.000 0.000 0.276 341 C C 2.786 177.688 174.990 -0.147 0.000 1.236 341 C CA 1.105 60.007 59.018 -0.193 0.000 1.735 341 C CB -0.557 27.186 27.740 0.006 0.000 2.031 341 C HN 0.500 nan 8.230 nan 0.000 0.474 342 E N 0.800 120.952 120.200 -0.081 0.000 2.072 342 E HA -0.088 4.262 4.350 0.000 0.000 0.191 342 E C 1.881 178.432 176.600 -0.081 0.000 0.985 342 E CA 1.090 57.460 56.400 -0.049 0.000 0.801 342 E CB -0.376 29.306 29.700 -0.030 0.000 0.750 342 E HN 0.588 nan 8.360 nan 0.000 0.452 343 I N 0.105 120.605 120.570 -0.116 0.000 2.264 343 I HA -0.299 3.871 4.170 0.000 0.000 0.248 343 I C 2.064 178.083 176.117 -0.163 0.000 1.111 343 I CA 0.920 62.147 61.300 -0.121 0.000 1.382 343 I CB -0.181 37.744 38.000 -0.124 0.000 1.060 343 I HN 0.177 nan 8.210 nan 0.000 0.418 344 L N 0.156 121.206 121.223 -0.288 0.000 2.044 344 L HA -0.107 4.233 4.340 0.000 0.000 0.205 344 L C 2.767 179.548 176.870 -0.148 0.000 1.075 344 L CA 1.212 55.821 54.840 -0.385 0.000 0.747 344 L CB -0.681 40.760 42.059 -1.030 0.000 0.903 344 L HN 0.169 nan 8.230 nan 0.000 0.435 345 A N -0.167 122.620 122.820 -0.054 0.000 2.067 345 A HA -0.146 4.174 4.320 0.000 0.000 0.219 345 A C 2.092 179.719 177.584 0.071 0.000 1.158 345 A CA 1.465 53.584 52.037 0.137 0.000 0.661 345 A CB -0.173 18.934 19.000 0.178 0.000 0.801 345 A HN 0.389 nan 8.150 nan 0.000 0.452 346 K N -2.071 118.337 120.400 0.013 0.000 2.402 346 K HA 0.208 4.528 4.320 0.000 0.000 0.203 346 K C 1.264 177.860 176.600 -0.007 0.000 1.077 346 K CA 0.519 56.811 56.287 0.009 0.000 1.051 346 K CB 0.781 33.282 32.500 0.002 0.000 0.907 346 K HN 0.558 nan 8.250 nan 0.000 0.554 347 E N 0.134 120.318 120.200 -0.027 0.000 3.823 347 E HA 0.035 4.385 4.350 0.000 0.000 0.225 347 E C 0.956 177.530 176.600 -0.043 0.000 1.257 347 E CA 0.154 56.535 56.400 -0.033 0.000 1.684 347 E CB 0.500 30.175 29.700 -0.041 0.000 1.550 347 E HN -0.166 nan 8.360 nan 0.000 0.709 348 K N 0.967 121.321 120.400 -0.077 0.000 2.155 348 K HA -0.001 4.319 4.320 0.000 0.000 0.203 348 K C -0.000 176.551 176.600 -0.082 0.000 1.052 348 K CA 1.281 57.511 56.287 -0.096 0.000 0.948 348 K CB 0.195 32.606 32.500 -0.148 0.000 0.728 348 K HN -0.012 nan 8.250 nan 0.000 0.448 349 D N -1.169 119.205 120.400 -0.044 0.000 2.968 349 D HA 0.045 4.685 4.640 0.000 0.000 0.301 349 D C 0.333 176.727 176.300 0.158 0.000 1.226 349 D CA 0.037 54.072 54.000 0.058 0.000 0.746 349 D CB 0.182 41.067 40.800 0.141 0.000 1.278 349 D HN 0.080 nan 8.370 nan 0.000 0.544 350 T N -1.393 113.214 114.554 0.089 0.000 2.833 350 T HA -0.180 4.170 4.350 0.000 0.000 0.269 350 T C 1.955 176.717 174.700 0.104 0.000 1.054 350 T CA 0.482 62.641 62.100 0.099 0.000 1.135 350 T CB -0.196 68.703 68.868 0.051 0.000 0.869 350 T HN 0.271 nan 8.240 nan 0.000 0.466 351 I N 1.198 121.818 120.570 0.082 0.000 2.530 351 I HA 0.024 4.194 4.170 0.000 0.000 0.257 351 I C 2.097 178.253 176.117 0.066 0.000 1.179 351 I CA 1.060 62.394 61.300 0.058 0.000 1.440 351 I CB -0.261 37.761 38.000 0.037 0.000 1.087 351 I HN 0.129 nan 8.210 nan 0.000 0.440 352 R N -0.029 120.546 120.500 0.125 0.000 2.552 352 R HA 0.084 4.424 4.340 0.000 0.000 0.314 352 R C 1.865 178.276 176.300 0.184 0.000 1.041 352 R CA 0.006 56.163 56.100 0.095 0.000 1.076 352 R CB 0.072 30.392 30.300 0.032 0.000 1.290 352 R HN 0.408 nan 8.270 nan 0.000 0.563 353 K N 0.501 121.021 120.400 0.200 0.000 2.089 353 K HA -0.212 4.108 4.320 0.000 0.000 0.210 353 K C 0.987 177.686 176.600 0.164 0.000 1.048 353 K CA 1.383 57.794 56.287 0.207 0.000 0.926 353 K CB 0.007 32.584 32.500 0.128 0.000 0.714 353 K HN 0.015 nan 8.250 nan 0.000 0.448 354 E N 0.384 120.646 120.200 0.104 0.000 2.077 354 E HA -0.189 4.161 4.350 0.000 0.000 0.193 354 E C 1.946 178.604 176.600 0.097 0.000 0.989 354 E CA 1.163 57.612 56.400 0.082 0.000 0.800 354 E CB -0.461 29.264 29.700 0.041 0.000 0.746 354 E HN 0.500 nan 8.360 nan 0.000 0.452 355 Y N -0.049 120.191 120.300 -0.100 0.000 2.089 355 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 355 Y C 2.144 177.986 175.900 -0.097 0.000 1.139 355 Y CA 1.741 59.716 58.100 -0.208 0.000 1.123 355 Y CB -0.844 37.310 38.460 -0.509 0.000 0.980 355 Y HN 0.028 nan 8.280 nan 0.000 0.493 356 W N 0.577 121.880 121.300 0.005 0.000 2.342 356 W HA -0.198 4.462 4.660 0.000 0.000 0.297 356 W C 2.446 178.910 176.519 -0.091 0.000 1.213 356 W CA 0.864 58.146 57.345 -0.105 0.000 1.251 356 W CB -0.164 29.303 29.460 0.012 0.000 1.136 356 W HN -0.115 nan 8.180 nan 0.000 0.526 357 R N -0.554 120.063 120.500 0.194 0.000 2.115 357 R HA -0.173 4.167 4.340 0.000 0.000 0.230 357 R C 1.878 178.222 176.300 0.072 0.000 1.111 357 R CA 1.360 57.529 56.100 0.116 0.000 0.976 357 R CB -1.337 29.026 30.300 0.104 0.000 0.870 357 R HN 0.397 nan 8.270 nan 0.000 0.445 358 Y N 1.472 121.727 120.300 -0.075 0.000 2.163 358 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 358 Y C 2.094 177.915 175.900 -0.131 0.000 1.136 358 Y CA 1.221 59.257 58.100 -0.106 0.000 1.147 358 Y CB -0.241 38.137 38.460 -0.136 0.000 0.987 358 Y HN -0.182 nan 8.280 nan 0.000 0.509 359 I N 0.721 121.104 120.570 -0.311 0.000 2.226 359 I HA -0.236 3.934 4.170 0.000 0.000 0.245 359 I C 2.673 178.683 176.117 -0.179 0.000 1.100 359 I CA 1.585 62.687 61.300 -0.331 0.000 1.374 359 I CB -2.048 35.845 38.000 -0.179 0.000 1.057 359 I HN 0.453 nan 8.210 nan 0.000 0.413 360 G N 0.612 109.372 108.800 -0.066 0.000 2.459 360 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 360 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 360 G C 1.951 176.804 174.900 -0.078 0.000 1.183 360 G CA 0.786 45.867 45.100 -0.030 0.000 0.776 360 G HN 0.257 nan 8.290 nan 0.000 0.552 361 R N 0.318 120.749 120.500 -0.115 0.000 2.070 361 R HA 0.003 4.343 4.340 0.000 0.000 0.233 361 R C 3.162 179.353 176.300 -0.181 0.000 1.137 361 R CA 1.525 57.551 56.100 -0.122 0.000 0.945 361 R CB -0.548 29.690 30.300 -0.103 0.000 0.845 361 R HN 0.326 nan 8.270 nan 0.000 0.430 362 S N 0.773 116.276 115.700 -0.329 0.000 2.369 362 S HA -0.193 4.277 4.470 0.000 0.000 0.225 362 S C 1.871 176.358 174.600 -0.188 0.000 1.043 362 S CA 1.517 59.518 58.200 -0.331 0.000 1.074 362 S CB -0.438 62.452 63.200 -0.517 0.000 0.962 362 S HN 0.225 nan 8.310 nan 0.000 0.433 363 L N 0.876 122.032 121.223 -0.111 0.000 2.081 363 L HA -0.235 4.105 4.340 0.000 0.000 0.212 363 L C 2.800 179.676 176.870 0.010 0.000 1.080 363 L CA 1.626 56.484 54.840 0.030 0.000 0.754 363 L CB -0.479 41.621 42.059 0.067 0.000 0.893 363 L HN 0.429 nan 8.230 nan 0.000 0.433 364 Q N -0.735 119.041 119.800 -0.039 0.000 2.123 364 Q HA -0.169 4.171 4.340 0.000 0.000 0.196 364 Q C 2.381 178.339 176.000 -0.070 0.000 0.958 364 Q CA 1.336 57.119 55.803 -0.033 0.000 0.841 364 Q CB 0.079 28.798 28.738 -0.032 0.000 0.915 364 Q HN 0.329 nan 8.270 nan 0.000 0.455 365 S N 0.479 116.119 115.700 -0.101 0.000 2.440 365 S HA -0.193 4.277 4.470 0.000 0.000 0.240 365 S C 1.364 175.876 174.600 -0.147 0.000 1.014 365 S CA 1.751 59.886 58.200 -0.109 0.000 0.980 365 S CB -0.073 63.056 63.200 -0.117 0.000 0.775 365 S HN 0.536 nan 8.310 nan 0.000 0.499 366 K N -2.048 118.209 120.400 -0.239 0.000 2.517 366 K HA 0.273 4.593 4.320 0.000 0.000 0.210 366 K C 0.423 176.713 176.600 -0.516 0.000 1.166 366 K CA -0.313 55.750 56.287 -0.373 0.000 1.030 366 K CB 0.164 32.384 32.500 -0.467 0.000 0.974 366 K HN 0.277 nan 8.250 nan 0.000 0.585 367 H N 0.854 119.906 119.070 -0.030 0.000 3.230 367 H HA 0.180 4.736 4.556 0.000 0.000 0.259 367 H C -0.165 175.146 175.328 -0.028 0.000 1.195 367 H CA -0.142 55.890 56.048 -0.026 0.000 1.112 367 H CB 0.957 30.704 29.762 -0.024 0.000 1.638 367 H HN 0.263 nan 8.280 nan 0.000 0.624 368 S N 1.193 116.920 115.700 0.044 0.000 2.585 368 S HA 0.076 4.546 4.470 0.000 0.000 0.273 368 S C 1.629 176.239 174.600 0.017 0.000 1.339 368 S CA -0.663 57.550 58.200 0.021 0.000 1.028 368 S CB 1.776 64.974 63.200 -0.003 0.000 0.906 368 S HN 0.552 nan 8.310 nan 0.000 0.528 369 R N 0.837 121.342 120.500 0.009 0.000 2.200 369 R HA -0.062 4.278 4.340 0.000 0.000 0.234 369 R C 0.695 176.995 176.300 0.001 0.000 1.127 369 R CA 1.401 57.505 56.100 0.006 0.000 0.989 369 R CB -0.410 29.890 30.300 -0.001 0.000 0.869 369 R HN 0.622 nan 8.270 nan 0.000 0.459 370 E N 0.761 120.959 120.200 -0.004 0.000 2.479 370 E HA 0.089 4.439 4.350 0.000 0.000 0.193 370 E C 1.283 177.876 176.600 -0.012 0.000 1.049 370 E CA 0.168 56.564 56.400 -0.008 0.000 0.870 370 E CB 0.552 30.246 29.700 -0.010 0.000 0.944 370 E HN 0.322 nan 8.360 nan 0.000 0.492 371 S N 1.835 117.527 115.700 -0.014 0.000 2.382 371 S HA -0.127 4.343 4.470 0.000 0.000 0.228 371 S C 1.299 175.885 174.600 -0.024 0.000 1.027 371 S CA 1.492 59.676 58.200 -0.027 0.000 0.991 371 S CB -0.019 63.156 63.200 -0.041 0.000 0.823 371 S HN 0.427 nan 8.310 nan 0.000 0.469 372 D N 0.056 120.449 120.400 -0.012 0.000 2.559 372 D HA 0.144 4.784 4.640 0.000 0.000 0.234 372 D C -0.215 176.081 176.300 -0.007 0.000 1.226 372 D CA -0.169 53.825 54.000 -0.009 0.000 0.830 372 D CB -0.180 40.618 40.800 -0.002 0.000 1.028 372 D HN 0.285 nan 8.370 nan 0.000 0.492 373 I N 1.559 122.124 120.570 -0.008 0.000 2.339 373 I HA 0.251 4.421 4.170 0.000 0.000 0.290 373 I C -2.075 174.037 176.117 -0.008 0.000 0.994 373 I CA -2.082 59.215 61.300 -0.007 0.000 1.191 373 I CB 1.552 39.548 38.000 -0.006 0.000 1.343 373 I HN -0.304 nan 8.210 nan 0.000 0.458 374 P HA -0.053 nan 4.420 nan 0.000 0.264 374 P C 0.575 177.871 177.300 -0.007 0.000 1.179 374 P CA 0.126 63.223 63.100 -0.006 0.000 0.763 374 P CB 0.765 32.462 31.700 -0.005 0.000 0.806 375 A N 3.029 125.844 122.820 -0.007 0.000 1.892 375 A HA -0.239 4.081 4.320 0.000 0.000 0.218 375 A C 2.161 179.742 177.584 -0.006 0.000 1.188 375 A CA 2.416 54.450 52.037 -0.007 0.000 0.631 375 A CB -1.630 17.366 19.000 -0.006 0.000 0.822 375 A HN 0.634 nan 8.150 nan 0.000 0.447 376 S N -0.656 115.041 115.700 -0.005 0.000 2.423 376 S HA 0.025 4.495 4.470 0.000 0.000 0.231 376 S C 1.033 175.630 174.600 -0.004 0.000 1.014 376 S CA 0.616 58.813 58.200 -0.004 0.000 0.965 376 S CB -1.157 62.041 63.200 -0.004 0.000 0.785 376 S HN 0.254 nan 8.310 nan 0.000 0.495 377 V N 0.000 119.911 119.914 -0.005 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556