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 3ckk_1_A DATA FIRST_RESID 7 DATA SEQUENCE YPVKPEEMDW SELYPEFXXX XXXXXXXXXX XXXXXXXXXA QVEFADIGCG DATA SEQUENCE YGGLLVELSP LFPDTLILGL EIRVKVSDYV QDRIRALRAA PAGGFQNIAC DATA SEQUENCE LRSNAMKHLP NFFYKGQLTK MFFLFPDXXX XXXXXXXXII SPTLLAEYAY DATA SEQUENCE VLRVGGLVYT ITDVLELHDW MCTHFEEHPL FERVPLEDLS EDPVVGHLGT DATA SEQUENCE STEEGKKVLR NGGKNFPAIF RRIQDPVLQ 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.646 175.900 -0.423 0.000 1.272 7 Y CA 0.000 57.852 58.100 -0.413 0.000 1.940 7 Y CB 0.000 37.941 38.460 -0.865 0.000 1.050 8 P HA 0.595 nan 4.420 nan 0.000 0.274 8 P C 1.185 178.272 177.300 -0.355 0.000 1.237 8 P CA 0.261 63.152 63.100 -0.349 0.000 0.793 8 P CB 1.411 32.913 31.700 -0.330 0.000 0.977 9 V N 1.890 121.663 119.914 -0.234 0.000 2.323 9 V HA -0.117 4.002 4.120 -0.001 0.000 0.244 9 V C 1.218 177.205 176.094 -0.177 0.000 1.041 9 V CA 1.642 63.831 62.300 -0.186 0.000 1.025 9 V CB -0.747 nan 31.823 nan 0.000 0.656 9 V HN 0.531 nan 8.190 nan 0.000 0.451 10 K N -0.875 119.428 120.400 -0.161 0.000 2.426 10 K HA 0.506 4.825 4.320 -0.001 0.000 0.251 10 K C -2.261 174.237 176.600 -0.169 0.000 0.941 10 K CA -1.645 54.564 56.287 -0.129 0.000 0.808 10 K CB 2.555 35.022 32.500 -0.054 0.000 1.265 10 K HN -0.075 nan 8.250 nan 0.000 0.432 11 P HA -0.248 nan 4.420 nan 0.000 0.218 11 P C 0.762 177.932 177.300 -0.216 0.000 1.148 11 P CA 1.196 64.098 63.100 -0.331 0.000 0.822 11 P CB 0.238 31.454 31.700 -0.807 0.000 0.784 12 E N 0.023 120.165 120.200 -0.097 0.000 2.268 12 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 12 E C 1.189 177.832 176.600 0.071 0.000 0.995 12 E CA 1.081 57.572 56.400 0.152 0.000 0.836 12 E CB -0.940 28.906 29.700 0.243 0.000 0.763 12 E HN 0.198 nan 8.360 nan 0.000 0.491 13 E N 0.261 120.450 120.200 -0.018 0.000 2.481 13 E HA 0.053 4.402 4.350 -0.001 0.000 0.195 13 E C 0.558 177.094 176.600 -0.107 0.000 1.047 13 E CA 0.286 56.655 56.400 -0.051 0.000 0.867 13 E CB -0.386 29.267 29.700 -0.077 0.000 0.858 13 E HN 0.329 nan 8.360 nan 0.000 0.513 14 M N 2.283 121.793 119.600 -0.152 0.000 2.188 14 M HA 0.184 4.663 4.480 -0.001 0.000 0.354 14 M C -0.759 175.324 176.300 -0.363 0.000 1.342 14 M CA -0.514 54.574 55.300 -0.354 0.000 1.117 14 M CB 0.895 33.168 32.600 -0.545 0.000 1.670 14 M HN -0.234 nan 8.290 nan 0.000 0.466 15 D N 4.159 124.356 120.400 -0.339 0.000 2.396 15 D HA 0.136 4.775 4.640 -0.001 0.000 0.225 15 D C -0.370 175.811 176.300 -0.198 0.000 1.121 15 D CA 0.124 54.024 54.000 -0.167 0.000 0.853 15 D CB 0.267 41.020 40.800 -0.078 0.000 1.043 15 D HN 0.736 nan 8.370 nan 0.000 0.500 16 W N 2.038 123.415 121.300 0.129 0.000 3.197 16 W HA 0.045 4.704 4.660 -0.001 0.000 0.274 16 W C 2.204 178.844 176.519 0.202 0.000 1.297 16 W CA -0.338 57.119 57.345 0.186 0.000 1.662 16 W CB 0.248 29.857 29.460 0.248 0.000 1.106 16 W HN 0.313 nan 8.180 nan 0.000 0.663 17 S N 0.695 116.582 115.700 0.312 0.000 2.399 17 S HA -0.217 4.252 4.470 -0.001 0.000 0.231 17 S C 2.119 176.823 174.600 0.172 0.000 1.022 17 S CA 1.773 60.117 58.200 0.240 0.000 0.983 17 S CB -0.553 62.745 63.200 0.164 0.000 0.803 17 S HN 0.537 nan 8.310 nan 0.000 0.480 18 E N 1.298 121.562 120.200 0.107 0.000 2.077 18 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 18 E C 1.885 178.492 176.600 0.012 0.000 0.989 18 E CA 1.283 57.707 56.400 0.041 0.000 0.800 18 E CB -0.864 28.831 29.700 -0.009 0.000 0.746 18 E HN 0.575 nan 8.360 nan 0.000 0.452 19 L N -1.875 119.343 121.223 -0.008 0.000 2.249 19 L HA 0.120 4.459 4.340 -0.001 0.000 0.207 19 L C 0.557 177.200 176.870 -0.378 0.000 1.090 19 L CA 0.492 55.188 54.840 -0.240 0.000 0.802 19 L CB 0.308 42.156 42.059 -0.352 0.000 0.947 19 L HN 0.373 nan 8.230 nan 0.000 0.453 20 Y N -1.646 118.750 120.300 0.160 0.000 2.495 20 Y HA 0.292 4.841 4.550 -0.001 0.000 0.362 20 Y C -1.742 174.290 175.900 0.220 0.000 0.956 20 Y CA -2.181 56.018 58.100 0.164 0.000 1.127 20 Y CB -0.101 38.405 38.460 0.076 0.000 1.173 20 Y HN -0.076 nan 8.280 nan 0.000 0.639 21 P HA -0.235 nan 4.420 nan 0.000 0.218 21 P C 0.828 178.253 177.300 0.208 0.000 1.152 21 P CA 1.746 64.963 63.100 0.195 0.000 0.857 21 P CB 0.381 32.157 31.700 0.127 0.000 0.787 22 E N -2.465 117.884 120.200 0.248 0.000 2.494 22 E HA 0.052 4.401 4.350 -0.001 0.000 0.193 22 E C 0.273 176.888 176.600 0.025 0.000 1.074 22 E CA 0.038 56.514 56.400 0.127 0.000 0.867 22 E CB -0.161 29.587 29.700 0.081 0.000 0.924 22 E HN 0.314 nan 8.360 nan 0.000 0.502 47 Q N 0.307 120.000 119.800 -0.179 0.000 2.423 47 Q HA 0.594 4.934 4.340 -0.001 0.000 0.278 47 Q C -0.765 174.987 176.000 -0.413 0.000 1.097 47 Q CA -1.149 54.501 55.803 -0.255 0.000 0.809 47 Q CB 2.654 31.334 28.738 -0.097 0.000 1.391 47 Q HN 0.642 nan 8.270 nan 0.000 0.428 48 V N 2.055 121.629 119.914 -0.566 0.000 2.617 48 V HA -0.106 4.014 4.120 -0.001 0.000 0.304 48 V C 0.593 176.473 176.094 -0.357 0.000 1.040 48 V CA 1.260 63.245 62.300 -0.524 0.000 1.149 48 V CB 0.418 31.930 31.823 -0.518 0.000 0.914 48 V HN 0.863 nan 8.190 nan 0.000 0.487 49 E N 2.575 122.568 120.200 -0.345 0.000 2.474 49 E HA 0.234 4.583 4.350 -0.001 0.000 0.215 49 E C -0.637 176.005 176.600 0.070 0.000 0.867 49 E CA 0.020 56.302 56.400 -0.197 0.000 1.135 49 E CB 0.769 30.345 29.700 -0.207 0.000 1.147 49 E HN 0.543 nan 8.360 nan 0.000 0.534 50 F N 0.907 120.723 119.950 -0.223 0.000 2.495 50 F HA 0.657 5.183 4.527 -0.001 0.000 0.327 50 F C -0.012 175.732 175.800 -0.093 0.000 1.103 50 F CA -2.276 55.654 58.000 -0.117 0.000 0.949 50 F CB 1.500 40.500 39.000 -0.001 0.000 1.142 50 F HN -0.236 nan 8.300 nan 0.000 0.457 51 A N 1.886 124.782 122.820 0.125 0.000 2.335 51 A HA 0.527 4.847 4.320 -0.001 0.000 0.304 51 A C -1.249 176.429 177.584 0.155 0.000 1.118 51 A CA -0.589 51.496 52.037 0.081 0.000 0.757 51 A CB 0.878 19.854 19.000 -0.041 0.000 1.188 51 A HN 0.555 nan 8.150 nan 0.000 0.460 52 D N 3.207 123.687 120.400 0.133 0.000 2.443 52 D HA 0.322 4.961 4.640 -0.001 0.000 0.221 52 D C -0.308 175.982 176.300 -0.018 0.000 1.097 52 D CA -0.257 53.790 54.000 0.079 0.000 0.865 52 D CB 0.340 41.133 40.800 -0.012 0.000 1.034 52 D HN 0.275 nan 8.370 nan 0.000 0.511 53 I N 3.091 123.563 120.570 -0.162 0.000 2.337 53 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 53 I C 1.421 177.498 176.117 -0.067 0.000 1.046 53 I CA -0.278 60.901 61.300 -0.202 0.000 1.324 53 I CB 0.316 37.934 38.000 -0.637 0.000 1.409 53 I HN 0.720 nan 8.210 nan 0.000 0.494 54 G N 5.150 113.959 108.800 0.015 0.000 2.368 54 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.290 54 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.290 54 G C 0.801 175.723 174.900 0.037 0.000 1.098 54 G CA 0.087 45.216 45.100 0.048 0.000 1.073 54 G HN 0.967 nan 8.290 nan 0.000 0.511 55 C N -0.405 118.903 119.300 0.012 0.000 2.522 55 C HA 0.530 4.989 4.460 -0.001 0.000 0.271 55 C C 2.550 177.541 174.990 0.002 0.000 1.425 55 C CA 0.376 59.401 59.018 0.011 0.000 1.751 55 C CB -1.321 26.421 27.740 0.003 0.000 1.775 55 C HN 2.463 nan 8.230 nan 0.000 0.557 56 G N 0.832 109.607 108.800 -0.043 0.000 2.596 56 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.295 56 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.295 56 G C 0.114 174.889 174.900 -0.208 0.000 1.240 56 G CA 0.913 45.932 45.100 -0.136 0.000 0.985 56 G HN 0.548 nan 8.290 nan 0.000 0.555 57 Y N 2.378 122.674 120.300 -0.006 0.000 2.578 57 Y HA 0.326 4.875 4.550 -0.001 0.000 0.297 57 Y C 2.392 178.325 175.900 0.054 0.000 1.176 57 Y CA 1.480 59.580 58.100 0.000 0.000 1.315 57 Y CB -0.066 38.314 38.460 -0.133 0.000 1.031 57 Y HN 1.760 nan 8.280 nan 0.000 0.524 58 G N -0.661 108.211 108.800 0.119 0.000 2.132 58 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 58 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 58 G C 1.417 176.354 174.900 0.063 0.000 0.989 58 G CA 0.213 45.361 45.100 0.080 0.000 0.676 58 G HN 0.608 nan 8.290 nan 0.000 0.522 59 G N 0.349 109.190 108.800 0.069 0.000 2.469 59 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.220 59 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.220 59 G C 1.743 176.646 174.900 0.004 0.000 1.136 59 G CA 1.667 46.793 45.100 0.042 0.000 0.759 59 G HN 1.085 nan 8.290 nan 0.000 0.562 60 L N 0.439 121.644 121.223 -0.031 0.000 2.046 60 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 60 L C 2.731 179.526 176.870 -0.125 0.000 1.077 60 L CA 1.280 56.045 54.840 -0.125 0.000 0.747 60 L CB -0.320 41.594 42.059 -0.243 0.000 0.896 60 L HN 0.231 nan 8.230 nan 0.000 0.432 61 L N -1.737 119.448 121.223 -0.063 0.000 2.042 61 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 61 L C 2.420 179.334 176.870 0.073 0.000 1.076 61 L CA 1.241 56.081 54.840 0.000 0.000 0.749 61 L CB -0.867 41.214 42.059 0.036 0.000 0.893 61 L HN 0.128 nan 8.230 nan 0.000 0.432 62 V N -0.658 119.301 119.914 0.075 0.000 2.358 62 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 62 V C 2.554 178.757 176.094 0.182 0.000 1.047 62 V CA 1.540 63.936 62.300 0.160 0.000 1.035 62 V CB -0.451 31.392 31.823 0.034 0.000 0.658 62 V HN 0.404 nan 8.190 nan 0.000 0.452 63 E N 0.160 120.378 120.200 0.030 0.000 2.072 63 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 63 E C 2.202 178.730 176.600 -0.121 0.000 0.985 63 E CA 1.066 57.414 56.400 -0.086 0.000 0.801 63 E CB -0.205 29.359 29.700 -0.226 0.000 0.750 63 E HN 0.513 nan 8.360 nan 0.000 0.452 64 L N 0.662 121.846 121.223 -0.064 0.000 2.217 64 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 64 L C 2.622 179.583 176.870 0.152 0.000 1.107 64 L CA 0.539 55.421 54.840 0.070 0.000 0.783 64 L CB -0.441 41.674 42.059 0.093 0.000 0.919 64 L HN 0.084 nan 8.230 nan 0.000 0.442 65 S N 1.066 116.826 115.700 0.101 0.000 2.369 65 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 65 S C -0.236 174.335 174.600 -0.048 0.000 1.043 65 S CA 2.096 60.328 58.200 0.053 0.000 1.074 65 S CB -0.992 62.268 63.200 0.099 0.000 0.962 65 S HN 0.243 nan 8.310 nan 0.000 0.433 66 P HA 0.041 nan 4.420 nan 0.000 0.229 66 P C 1.343 178.570 177.300 -0.122 0.000 1.160 66 P CA 0.757 63.759 63.100 -0.163 0.000 0.777 66 P CB -0.234 31.362 31.700 -0.173 0.000 0.814 67 L N -2.321 118.838 121.223 -0.107 0.000 2.240 67 L HA 0.061 4.401 4.340 -0.001 0.000 0.211 67 L C 0.812 177.345 176.870 -0.562 0.000 1.106 67 L CA 0.988 55.650 54.840 -0.297 0.000 0.793 67 L CB -0.485 41.403 42.059 -0.285 0.000 0.927 67 L HN -0.148 nan 8.230 nan 0.000 0.446 68 F N -0.155 119.796 119.950 0.001 0.000 2.584 68 F HA 0.306 4.832 4.527 -0.001 0.000 0.328 68 F C -1.617 174.138 175.800 -0.075 0.000 1.407 68 F CA -1.668 56.322 58.000 -0.017 0.000 1.145 68 F CB 0.378 39.380 39.000 0.002 0.000 1.440 68 F HN -0.175 nan 8.300 nan 0.000 0.580 69 P HA -0.110 nan 4.420 nan 0.000 0.222 69 P C 0.429 177.791 177.300 0.103 0.000 1.147 69 P CA 1.353 64.472 63.100 0.031 0.000 0.790 69 P CB 0.431 32.121 31.700 -0.016 0.000 0.780 70 D N -0.906 119.547 120.400 0.088 0.000 2.340 70 D HA 0.074 4.714 4.640 -0.001 0.000 0.217 70 D C 0.122 176.446 176.300 0.040 0.000 1.081 70 D CA 0.495 54.575 54.000 0.133 0.000 0.842 70 D CB 0.041 40.888 40.800 0.078 0.000 0.934 70 D HN 0.111 nan 8.370 nan 0.000 0.511 71 T N 0.864 115.356 114.554 -0.103 0.000 2.797 71 T HA 0.426 4.775 4.350 -0.001 0.000 0.279 71 T C 0.395 174.762 174.700 -0.555 0.000 0.991 71 T CA -0.595 61.285 62.100 -0.367 0.000 0.979 71 T CB 1.859 70.389 68.868 -0.564 0.000 0.943 71 T HN -0.103 nan 8.240 nan 0.000 0.444 72 L N 4.140 124.940 121.223 -0.705 0.000 2.319 72 L HA 0.529 4.869 4.340 -0.001 0.000 0.280 72 L C -0.301 176.202 176.870 -0.612 0.000 1.099 72 L CA -0.406 53.913 54.840 -0.867 0.000 0.828 72 L CB 0.406 41.759 42.059 -1.176 0.000 1.150 72 L HN 0.486 nan 8.230 nan 0.000 0.442 73 I N 4.553 124.908 120.570 -0.358 0.000 2.498 73 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 73 I C -0.939 175.233 176.117 0.092 0.000 1.032 73 I CA -0.625 60.605 61.300 -0.116 0.000 1.073 73 I CB 2.391 40.360 38.000 -0.052 0.000 1.251 73 I HN 0.351 nan 8.210 nan 0.000 0.426 74 L N 5.322 126.613 121.223 0.115 0.000 2.385 74 L HA 0.820 5.159 4.340 -0.001 0.000 0.273 74 L C -0.123 176.819 176.870 0.120 0.000 0.990 74 L CA 0.030 54.971 54.840 0.169 0.000 0.821 74 L CB 1.924 44.119 42.059 0.227 0.000 1.279 74 L HN 0.621 nan 8.230 nan 0.000 0.412 75 G N 5.333 114.182 108.800 0.082 0.000 2.348 75 G HA2 0.575 4.534 3.960 -0.001 0.000 0.312 75 G HA3 0.575 4.534 3.960 -0.001 0.000 0.312 75 G C -1.292 173.629 174.900 0.036 0.000 1.126 75 G CA -0.516 44.613 45.100 0.048 0.000 0.865 75 G HN 0.417 nan 8.290 nan 0.000 0.474 76 L N 1.675 122.918 121.223 0.033 0.000 2.313 76 L HA 0.606 4.945 4.340 -0.001 0.000 0.283 76 L C -0.380 176.502 176.870 0.021 0.000 1.013 76 L CA -0.934 53.919 54.840 0.022 0.000 0.816 76 L CB 1.283 43.375 42.059 0.056 0.000 1.236 76 L HN 0.635 nan 8.230 nan 0.000 0.419 77 E N 2.210 122.416 120.200 0.011 0.000 2.290 77 E HA 0.320 4.669 4.350 -0.001 0.000 0.274 77 E C -0.080 176.528 176.600 0.012 0.000 0.889 77 E CA -0.371 56.029 56.400 -0.000 0.000 0.760 77 E CB 1.827 31.503 29.700 -0.039 0.000 1.206 77 E HN 0.528 nan 8.360 nan 0.000 0.419 78 I N 2.829 123.412 120.570 0.021 0.000 2.716 78 I HA 0.133 4.303 4.170 -0.001 0.000 0.259 78 I C 0.391 176.517 176.117 0.015 0.000 1.172 78 I CA 0.218 61.539 61.300 0.034 0.000 1.478 78 I CB 0.219 38.245 38.000 0.044 0.000 1.104 78 I HN 0.358 nan 8.210 nan 0.000 0.439 79 R N 0.408 120.901 120.500 -0.011 0.000 2.248 79 R HA 0.072 4.411 4.340 -0.001 0.000 0.328 79 R C 1.088 177.376 176.300 -0.021 0.000 1.067 79 R CA -0.190 55.898 56.100 -0.019 0.000 0.924 79 R CB 1.618 31.891 30.300 -0.044 0.000 1.013 79 R HN 0.122 nan 8.270 nan 0.000 0.454 80 V N 3.751 123.665 119.914 -0.001 0.000 2.407 80 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 80 V C 2.055 178.156 176.094 0.011 0.000 1.055 80 V CA 2.008 64.311 62.300 0.006 0.000 1.049 80 V CB -0.152 31.678 31.823 0.013 0.000 0.662 80 V HN 0.648 nan 8.190 nan 0.000 0.455 81 K N -0.390 120.020 120.400 0.017 0.000 2.148 81 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 81 K C 1.750 178.386 176.600 0.059 0.000 1.050 81 K CA 1.840 58.156 56.287 0.048 0.000 0.942 81 K CB -0.362 32.174 32.500 0.060 0.000 0.724 81 K HN 0.438 nan 8.250 nan 0.000 0.446 82 V N 0.580 120.468 119.914 -0.043 0.000 2.283 82 V HA -0.225 3.895 4.120 -0.001 0.000 0.243 82 V C 2.227 178.263 176.094 -0.098 0.000 1.039 82 V CA 1.892 64.061 62.300 -0.218 0.000 1.016 82 V CB -0.666 30.881 31.823 -0.460 0.000 0.650 82 V HN 0.530 nan 8.190 nan 0.000 0.449 83 S N 0.241 115.905 115.700 -0.060 0.000 2.370 83 S HA -0.296 4.173 4.470 -0.001 0.000 0.226 83 S C 1.670 176.284 174.600 0.023 0.000 1.033 83 S CA 1.832 60.023 58.200 -0.016 0.000 1.011 83 S CB -0.690 62.500 63.200 -0.017 0.000 0.852 83 S HN 0.558 nan 8.310 nan 0.000 0.457 84 D N 0.611 121.034 120.400 0.038 0.000 2.104 84 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 84 D C 1.606 177.944 176.300 0.064 0.000 0.994 84 D CA 1.510 55.535 54.000 0.042 0.000 0.830 84 D CB -0.680 40.152 40.800 0.052 0.000 0.959 84 D HN 0.609 nan 8.370 nan 0.000 0.452 85 Y N 1.275 121.601 120.300 0.043 0.000 2.128 85 Y HA -0.269 4.280 4.550 -0.001 0.000 0.284 85 Y C 2.287 178.229 175.900 0.070 0.000 1.154 85 Y CA 1.374 59.533 58.100 0.099 0.000 1.149 85 Y CB -0.221 38.401 38.460 0.270 0.000 0.976 85 Y HN -0.177 nan 8.280 nan 0.000 0.505 86 V N 0.456 120.510 119.914 0.233 0.000 2.343 86 V HA -0.350 3.770 4.120 -0.001 0.000 0.247 86 V C 2.144 178.237 176.094 -0.002 0.000 1.051 86 V CA 2.283 64.664 62.300 0.135 0.000 1.036 86 V CB -0.814 31.066 31.823 0.094 0.000 0.654 86 V HN 0.468 nan 8.190 nan 0.000 0.451 87 Q N -0.380 119.408 119.800 -0.021 0.000 2.084 87 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 87 Q C 2.088 178.036 176.000 -0.087 0.000 0.978 87 Q CA 1.787 57.560 55.803 -0.050 0.000 0.844 87 Q CB -0.247 28.466 28.738 -0.042 0.000 0.898 87 Q HN 0.597 nan 8.270 nan 0.000 0.426 88 D N 0.054 120.374 120.400 -0.133 0.000 2.144 88 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 88 D C 1.751 177.914 176.300 -0.228 0.000 0.978 88 D CA 0.803 54.693 54.000 -0.183 0.000 0.833 88 D CB -0.134 40.526 40.800 -0.234 0.000 0.961 88 D HN 0.137 nan 8.370 nan 0.000 0.470 89 R N 0.402 120.724 120.500 -0.296 0.000 2.081 89 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 89 R C 2.354 178.552 176.300 -0.171 0.000 1.131 89 R CA 0.916 56.867 56.100 -0.249 0.000 0.960 89 R CB -0.219 29.988 30.300 -0.155 0.000 0.856 89 R HN 0.171 nan 8.270 nan 0.000 0.436 90 I N 0.024 120.523 120.570 -0.118 0.000 2.286 90 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 90 I C 2.537 178.619 176.117 -0.059 0.000 1.104 90 I CA 1.075 62.325 61.300 -0.083 0.000 1.397 90 I CB -0.241 37.745 38.000 -0.024 0.000 1.072 90 I HN 0.177 nan 8.210 nan 0.000 0.417 91 R N 0.723 121.186 120.500 -0.062 0.000 2.096 91 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 91 R C 2.434 178.706 176.300 -0.046 0.000 1.127 91 R CA 1.512 57.588 56.100 -0.040 0.000 0.968 91 R CB -0.396 29.876 30.300 -0.047 0.000 0.861 91 R HN 0.373 nan 8.270 nan 0.000 0.440 92 A N 1.111 123.880 122.820 -0.085 0.000 1.873 92 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 92 A C 2.169 179.705 177.584 -0.081 0.000 1.186 92 A CA 1.037 53.024 52.037 -0.084 0.000 0.616 92 A CB -0.508 18.424 19.000 -0.114 0.000 0.823 92 A HN 0.174 nan 8.150 nan 0.000 0.442 93 L N -0.977 120.160 121.223 -0.143 0.000 2.042 93 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 93 L C 2.880 179.766 176.870 0.027 0.000 1.076 93 L CA 1.660 56.382 54.840 -0.197 0.000 0.749 93 L CB -0.436 41.247 42.059 -0.627 0.000 0.893 93 L HN 0.354 nan 8.230 nan 0.000 0.432 94 R N -0.394 120.148 120.500 0.071 0.000 2.096 94 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 94 R C 2.236 178.591 176.300 0.091 0.000 1.127 94 R CA 1.291 57.474 56.100 0.139 0.000 0.968 94 R CB -0.374 29.996 30.300 0.117 0.000 0.861 94 R HN 0.354 nan 8.270 nan 0.000 0.440 95 A N 0.996 123.844 122.820 0.045 0.000 2.123 95 A HA 0.282 4.601 4.320 -0.001 0.000 0.214 95 A C 1.064 178.666 177.584 0.030 0.000 1.152 95 A CA 0.350 52.405 52.037 0.030 0.000 0.728 95 A CB -0.007 18.998 19.000 0.009 0.000 0.814 95 A HN 0.321 nan 8.150 nan 0.000 0.464 96 A N 0.456 123.296 122.820 0.033 0.000 2.448 96 A HA 0.433 4.752 4.320 -0.001 0.000 0.239 96 A C -0.729 176.883 177.584 0.046 0.000 1.080 96 A CA -0.580 51.475 52.037 0.032 0.000 0.779 96 A CB -0.249 18.767 19.000 0.027 0.000 1.026 96 A HN 0.194 nan 8.150 nan 0.000 0.499 97 P HA -0.210 nan 4.420 nan 0.000 0.216 97 P C 1.537 178.865 177.300 0.046 0.000 1.154 97 P CA 2.389 65.510 63.100 0.035 0.000 0.865 97 P CB 0.045 31.761 31.700 0.026 0.000 0.789 98 A N -1.072 121.786 122.820 0.063 0.000 2.070 98 A HA 0.231 4.551 4.320 -0.001 0.000 0.220 98 A C 1.514 179.150 177.584 0.086 0.000 1.159 98 A CA 1.441 53.522 52.037 0.075 0.000 0.656 98 A CB -1.505 17.556 19.000 0.101 0.000 0.800 98 A HN 0.369 nan 8.150 nan 0.000 0.453 99 G N -1.741 107.127 108.800 0.113 0.000 2.575 99 G HA2 0.259 4.218 3.960 -0.001 0.000 0.267 99 G HA3 0.259 4.218 3.960 -0.001 0.000 0.267 99 G C 1.232 176.233 174.900 0.168 0.000 1.264 99 G CA 0.618 45.792 45.100 0.124 0.000 0.935 99 G HN 2.542 nan 8.290 nan 0.000 0.568 100 G N -2.995 105.850 108.800 0.073 0.000 2.681 100 G HA2 0.324 4.284 3.960 -0.001 0.000 0.220 100 G HA3 0.324 4.284 3.960 -0.001 0.000 0.220 100 G C 0.474 175.426 174.900 0.085 0.000 1.353 100 G CA 0.642 45.696 45.100 -0.077 0.000 0.872 100 G HN 2.412 nan 8.290 nan 0.000 0.557 101 F N -1.568 118.426 119.950 0.073 0.000 3.034 101 F HA -0.215 4.311 4.527 -0.001 0.000 0.286 101 F C 1.969 177.843 175.800 0.122 0.000 0.804 101 F CA 1.529 59.577 58.000 0.081 0.000 1.161 101 F CB -1.628 37.403 39.000 0.052 0.000 1.317 101 F HN 0.512 nan 8.300 nan 0.000 0.453 102 Q N 0.665 120.616 119.800 0.250 0.000 2.451 102 Q HA 0.019 4.358 4.340 -0.001 0.000 0.206 102 Q C 1.686 177.933 176.000 0.412 0.000 0.947 102 Q CA 1.219 57.222 55.803 0.332 0.000 0.937 102 Q CB -0.206 28.726 28.738 0.323 0.000 1.025 102 Q HN 0.786 nan 8.270 nan 0.000 0.511 103 N N 0.388 119.242 118.700 0.256 0.000 2.230 103 N HA 0.057 4.796 4.740 -0.001 0.000 0.202 103 N C 0.500 176.076 175.510 0.111 0.000 1.119 103 N CA -0.109 52.927 53.050 -0.023 0.000 0.851 103 N CB 0.158 38.573 38.487 -0.120 0.000 0.990 103 N HN 0.225 nan 8.380 nan 0.000 0.497 104 I N -3.266 117.474 120.570 0.284 0.000 2.646 104 I HA 0.937 5.106 4.170 -0.001 0.000 0.299 104 I C -0.706 175.521 176.117 0.183 0.000 1.036 104 I CA -1.364 60.100 61.300 0.275 0.000 1.074 104 I CB 2.263 40.378 38.000 0.192 0.000 1.258 104 I HN -0.015 nan 8.210 nan 0.000 0.430 105 A N 3.559 126.431 122.820 0.087 0.000 2.602 105 A HA 0.785 5.104 4.320 -0.001 0.000 0.290 105 A C -1.659 175.911 177.584 -0.022 0.000 1.114 105 A CA -0.596 51.369 52.037 -0.121 0.000 0.683 105 A CB 1.591 20.259 19.000 -0.554 0.000 1.281 105 A HN 1.028 nan 8.150 nan 0.000 0.416 106 C N 0.750 120.023 119.300 -0.045 0.000 2.547 106 C HA 0.831 5.290 4.460 -0.001 0.000 0.313 106 C C -1.260 173.708 174.990 -0.036 0.000 1.191 106 C CA -0.490 58.519 59.018 -0.016 0.000 1.474 106 C CB 0.195 27.932 27.740 -0.006 0.000 2.081 106 C HN 0.976 nan 8.230 nan 0.000 0.476 107 L N 5.658 126.858 121.223 -0.039 0.000 2.362 107 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 107 L C -0.041 176.801 176.870 -0.046 0.000 0.998 107 L CA -0.487 54.310 54.840 -0.072 0.000 0.820 107 L CB 0.954 42.912 42.059 -0.169 0.000 1.270 107 L HN 0.673 nan 8.230 nan 0.000 0.415 108 R N 3.292 123.780 120.500 -0.020 0.000 2.351 108 R HA 0.349 4.688 4.340 -0.001 0.000 0.318 108 R C -1.208 175.126 176.300 0.055 0.000 1.055 108 R CA 0.322 56.429 56.100 0.012 0.000 0.968 108 R CB 0.082 30.391 30.300 0.014 0.000 0.974 108 R HN 0.800 nan 8.270 nan 0.000 0.439 109 S N 2.590 118.339 115.700 0.082 0.000 2.567 109 S HA 0.234 4.703 4.470 -0.001 0.000 0.270 109 S C -1.110 173.594 174.600 0.174 0.000 1.152 109 S CA -1.148 57.163 58.200 0.184 0.000 0.835 109 S CB 1.381 64.701 63.200 0.199 0.000 1.115 109 S HN 0.515 nan 8.310 nan 0.000 0.459 110 N N 0.793 119.627 118.700 0.224 0.000 2.462 110 N HA 0.493 5.232 4.740 -0.001 0.000 0.242 110 N C 0.855 176.440 175.510 0.125 0.000 1.010 110 N CA -0.149 52.971 53.050 0.116 0.000 0.939 110 N CB 1.332 39.828 38.487 0.015 0.000 1.127 110 N HN 0.817 nan 8.380 nan 0.000 0.509 111 A N 4.278 127.193 122.820 0.159 0.000 2.168 111 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 111 A C 1.625 179.340 177.584 0.218 0.000 1.152 111 A CA 0.815 52.986 52.037 0.224 0.000 0.716 111 A CB -0.155 18.974 19.000 0.215 0.000 0.794 111 A HN 0.660 nan 8.150 nan 0.000 0.465 112 M N -0.972 118.705 119.600 0.128 0.000 2.561 112 M HA 0.123 4.603 4.480 -0.001 0.000 0.238 112 M C 1.127 177.419 176.300 -0.014 0.000 1.131 112 M CA 0.958 56.317 55.300 0.098 0.000 1.046 112 M CB -0.511 32.138 32.600 0.082 0.000 1.532 112 M HN 0.399 nan 8.290 nan 0.000 0.497 113 K N -1.368 118.955 120.400 -0.128 0.000 2.443 113 K HA 0.136 4.455 4.320 -0.001 0.000 0.200 113 K C 0.657 177.111 176.600 -0.242 0.000 1.278 113 K CA 0.377 56.465 56.287 -0.331 0.000 0.925 113 K CB 0.666 32.714 32.500 -0.755 0.000 1.225 113 K HN 0.396 nan 8.250 nan 0.000 0.514 114 H N 0.265 119.396 119.070 0.101 0.000 2.674 114 H HA 0.245 4.800 4.556 -0.001 0.000 0.274 114 H C 1.346 176.731 175.328 0.096 0.000 1.121 114 H CA -0.312 55.740 56.048 0.007 0.000 1.132 114 H CB 0.488 30.194 29.762 -0.094 0.000 1.606 114 H HN -0.079 nan 8.280 nan 0.000 0.558 115 L N 1.210 122.635 121.223 0.338 0.000 2.013 115 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 115 L C -0.581 176.501 176.870 0.353 0.000 1.073 115 L CA 1.504 56.617 54.840 0.456 0.000 0.753 115 L CB -1.088 41.292 42.059 0.535 0.000 0.890 115 L HN 0.258 nan 8.230 nan 0.000 0.432 116 P HA -0.048 nan 4.420 nan 0.000 0.233 116 P C 0.659 177.968 177.300 0.015 0.000 1.167 116 P CA 0.976 64.168 63.100 0.154 0.000 0.770 116 P CB -0.100 31.578 31.700 -0.036 0.000 0.837 117 N N -1.113 117.518 118.700 -0.116 0.000 2.188 117 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 117 N C 1.014 176.257 175.510 -0.445 0.000 1.018 117 N CA 1.133 53.976 53.050 -0.346 0.000 0.858 117 N CB -0.614 37.534 38.487 -0.564 0.000 0.989 117 N HN 0.105 nan 8.380 nan 0.000 0.426 118 F N -0.744 119.067 119.950 -0.232 0.000 2.387 118 F HA 0.259 4.785 4.527 -0.001 0.000 0.294 118 F C 0.005 175.604 175.800 -0.334 0.000 1.093 118 F CA 0.210 57.956 58.000 -0.423 0.000 1.420 118 F CB 0.067 38.544 39.000 -0.872 0.000 1.086 118 F HN -0.171 nan 8.300 nan 0.000 0.531 119 F N -1.646 118.489 119.950 0.309 0.000 2.540 119 F HA 0.429 4.955 4.527 -0.001 0.000 0.317 119 F C -0.323 175.586 175.800 0.182 0.000 1.104 119 F CA -2.079 56.062 58.000 0.235 0.000 0.913 119 F CB 0.177 39.345 39.000 0.279 0.000 1.170 119 F HN -0.294 nan 8.300 nan 0.000 0.450 120 Y N 0.853 121.399 120.300 0.411 0.000 2.385 120 Y HA 0.115 4.665 4.550 -0.001 0.000 0.346 120 Y C 0.916 176.890 175.900 0.123 0.000 1.270 120 Y CA -0.406 57.852 58.100 0.264 0.000 1.472 120 Y CB 0.470 39.031 38.460 0.168 0.000 1.354 120 Y HN 0.442 nan 8.280 nan 0.000 0.611 121 K N 0.983 121.416 120.400 0.055 0.000 2.472 121 K HA 0.144 4.464 4.320 -0.001 0.000 0.280 121 K C 0.926 177.425 176.600 -0.169 0.000 1.028 121 K CA 1.052 57.037 56.287 -0.502 0.000 1.045 121 K CB -0.388 31.705 32.500 -0.678 0.000 0.902 121 K HN 0.968 nan 8.250 nan 0.000 0.478 122 G N 2.904 111.613 108.800 -0.152 0.000 2.155 122 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.257 122 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.257 122 G C 0.666 175.558 174.900 -0.013 0.000 0.983 122 G CA 0.758 45.818 45.100 -0.068 0.000 0.676 122 G HN 0.802 nan 8.290 nan 0.000 0.528 123 Q N -0.652 119.174 119.800 0.044 0.000 2.084 123 Q HA 0.122 4.461 4.340 -0.001 0.000 0.202 123 Q C 1.461 177.435 176.000 -0.042 0.000 0.978 123 Q CA 0.747 56.585 55.803 0.059 0.000 0.844 123 Q CB -0.067 28.789 28.738 0.196 0.000 0.898 123 Q HN 0.664 nan 8.270 nan 0.000 0.426 124 L N 0.476 121.643 121.223 -0.093 0.000 2.395 124 L HA 0.162 4.501 4.340 -0.001 0.000 0.269 124 L C 1.207 178.048 176.870 -0.048 0.000 1.133 124 L CA 0.095 54.855 54.840 -0.133 0.000 0.812 124 L CB 1.294 43.216 42.059 -0.228 0.000 1.125 124 L HN 0.223 nan 8.230 nan 0.000 0.452 125 T N -2.418 112.136 114.554 0.001 0.000 2.971 125 T HA 0.239 4.588 4.350 -0.001 0.000 0.252 125 T C 0.457 175.103 174.700 -0.089 0.000 1.022 125 T CA -0.114 61.989 62.100 0.005 0.000 0.980 125 T CB 0.326 69.243 68.868 0.082 0.000 1.044 125 T HN 0.474 nan 8.240 nan 0.000 0.501 126 K N 0.648 120.961 120.400 -0.145 0.000 2.501 126 K HA 0.664 4.983 4.320 -0.001 0.000 0.252 126 K C -1.467 174.910 176.600 -0.372 0.000 0.934 126 K CA -0.553 55.497 56.287 -0.396 0.000 0.797 126 K CB 2.695 34.664 32.500 -0.885 0.000 1.270 126 K HN 0.126 nan 8.250 nan 0.000 0.431 127 M N 2.524 121.857 119.600 -0.444 0.000 2.464 127 M HA 0.518 4.997 4.480 -0.001 0.000 0.308 127 M C -1.279 174.680 176.300 -0.568 0.000 1.127 127 M CA -0.736 54.339 55.300 -0.376 0.000 0.913 127 M CB 1.485 33.976 32.600 -0.181 0.000 1.689 127 M HN 0.410 nan 8.290 nan 0.000 0.445 128 F N 1.740 121.557 119.950 -0.222 0.000 2.507 128 F HA 0.554 5.080 4.527 -0.001 0.000 0.325 128 F C -0.903 174.697 175.800 -0.333 0.000 1.116 128 F CA -0.431 57.492 58.000 -0.128 0.000 0.930 128 F CB 1.325 40.252 39.000 -0.121 0.000 1.146 128 F HN 0.354 nan 8.300 nan 0.000 0.447 129 F N 4.399 124.446 119.950 0.161 0.000 2.564 129 F HA 0.419 4.945 4.527 -0.001 0.000 0.368 129 F C -0.690 175.173 175.800 0.105 0.000 1.127 129 F CA -0.576 57.497 58.000 0.122 0.000 1.170 129 F CB 0.774 39.830 39.000 0.093 0.000 1.397 129 F HN 0.149 nan 8.300 nan 0.000 0.493 130 L N 3.805 125.161 121.223 0.222 0.000 2.257 130 L HA 0.408 4.748 4.340 -0.001 0.000 0.290 130 L C -0.504 176.499 176.870 0.222 0.000 1.044 130 L CA -0.857 54.052 54.840 0.114 0.000 0.810 130 L CB 0.390 42.550 42.059 0.168 0.000 1.193 130 L HN 0.499 nan 8.230 nan 0.000 0.425 131 F N 2.352 122.410 119.950 0.180 0.000 2.891 131 F HA -0.172 4.354 4.527 -0.002 0.000 0.272 131 F C -1.792 174.100 175.800 0.153 0.000 1.004 131 F CA -0.750 57.341 58.000 0.152 0.000 0.938 131 F CB -1.843 37.222 39.000 0.110 0.000 0.939 131 F HN 0.395 nan 8.300 nan 0.000 0.833 132 P HA 0.247 nan 4.420 nan 0.000 0.272 132 P C 0.008 177.422 177.300 0.190 0.000 1.223 132 P CA -0.108 63.138 63.100 0.244 0.000 0.784 132 P CB 0.945 32.807 31.700 0.271 0.000 0.923 146 I N 2.024 122.621 120.570 0.045 0.000 2.533 146 I HA 0.740 4.910 4.170 -0.001 0.000 0.290 146 I C -0.151 175.801 176.117 -0.276 0.000 1.056 146 I CA -0.625 60.474 61.300 -0.334 0.000 1.057 146 I CB 2.086 39.590 38.000 -0.826 0.000 1.240 146 I HN 0.505 nan 8.210 nan 0.000 0.423 147 S N 4.130 119.646 115.700 -0.308 0.000 2.567 147 S HA 0.472 4.941 4.470 -0.001 0.000 0.270 147 S C -2.680 171.796 174.600 -0.207 0.000 1.152 147 S CA -1.080 57.004 58.200 -0.194 0.000 0.835 147 S CB 1.987 65.119 63.200 -0.114 0.000 1.115 147 S HN 0.264 nan 8.310 nan 0.000 0.459 148 P HA -0.080 nan 4.420 nan 0.000 0.216 148 P C 1.399 178.644 177.300 -0.091 0.000 1.150 148 P CA 1.868 64.930 63.100 -0.063 0.000 0.843 148 P CB -0.261 31.425 31.700 -0.024 0.000 0.787 149 T N -0.596 113.892 114.554 -0.110 0.000 2.708 149 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 149 T C 1.772 176.345 174.700 -0.211 0.000 1.037 149 T CA 1.091 63.121 62.100 -0.117 0.000 1.146 149 T CB -0.858 67.956 68.868 -0.091 0.000 0.865 149 T HN 0.065 nan 8.240 nan 0.000 0.435 150 L N 0.274 121.304 121.223 -0.321 0.000 2.056 150 L HA 0.026 4.365 4.340 -0.001 0.000 0.207 150 L C 2.442 178.720 176.870 -0.986 0.000 1.078 150 L CA 0.890 55.355 54.840 -0.626 0.000 0.749 150 L CB -0.517 41.186 42.059 -0.595 0.000 0.901 150 L HN 0.231 nan 8.230 nan 0.000 0.433 151 L N -0.472 120.338 121.223 -0.689 0.000 2.042 151 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 151 L C 2.857 179.563 176.870 -0.274 0.000 1.076 151 L CA 1.211 55.712 54.840 -0.564 0.000 0.749 151 L CB -0.748 40.975 42.059 -0.561 0.000 0.893 151 L HN 0.257 nan 8.230 nan 0.000 0.432 152 A N -0.184 122.538 122.820 -0.163 0.000 1.902 152 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 152 A C 2.185 179.805 177.584 0.061 0.000 1.181 152 A CA 1.736 53.781 52.037 0.013 0.000 0.623 152 A CB -0.402 18.622 19.000 0.041 0.000 0.818 152 A HN 0.469 nan 8.150 nan 0.000 0.443 153 E N -1.198 118.980 120.200 -0.037 0.000 2.072 153 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 153 E C 1.890 178.684 176.600 0.323 0.000 0.985 153 E CA 1.313 57.770 56.400 0.096 0.000 0.801 153 E CB -0.324 29.384 29.700 0.013 0.000 0.750 153 E HN 0.757 nan 8.360 nan 0.000 0.452 154 Y N 0.667 121.117 120.300 0.250 0.000 2.128 154 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 154 Y C 2.428 178.561 175.900 0.388 0.000 1.154 154 Y CA 0.712 59.020 58.100 0.347 0.000 1.149 154 Y CB -1.247 37.423 38.460 0.349 0.000 0.976 154 Y HN 0.035 nan 8.280 nan 0.000 0.505 155 A N -0.771 122.343 122.820 0.490 0.000 1.933 155 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 155 A C 2.175 179.868 177.584 0.181 0.000 1.175 155 A CA 1.528 53.679 52.037 0.190 0.000 0.628 155 A CB -1.352 17.642 19.000 -0.009 0.000 0.814 155 A HN 0.535 nan 8.150 nan 0.000 0.444 156 Y N 0.980 121.363 120.300 0.139 0.000 2.114 156 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 156 Y C 2.440 178.436 175.900 0.161 0.000 1.143 156 Y CA 2.524 60.703 58.100 0.131 0.000 1.135 156 Y CB -0.179 38.361 38.460 0.133 0.000 0.980 156 Y HN 0.204 nan 8.280 nan 0.000 0.499 157 V N -1.332 118.791 119.914 0.349 0.000 3.041 157 V HA 0.060 4.179 4.120 -0.001 0.000 0.260 157 V C 0.529 176.687 176.094 0.106 0.000 1.105 157 V CA 0.417 62.875 62.300 0.264 0.000 1.125 157 V CB -0.685 31.394 31.823 0.428 0.000 0.730 157 V HN 0.186 nan 8.190 nan 0.000 0.479 158 L N 3.211 124.505 121.223 0.119 0.000 2.264 158 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 158 L C 0.609 177.480 176.870 0.002 0.000 1.044 158 L CA -0.819 54.058 54.840 0.062 0.000 0.807 158 L CB 1.085 43.230 42.059 0.144 0.000 1.192 158 L HN 0.559 nan 8.230 nan 0.000 0.425 159 R N 3.785 124.272 120.500 -0.022 0.000 2.738 159 R HA 0.342 4.681 4.340 -0.001 0.000 0.268 159 R C -0.704 175.568 176.300 -0.046 0.000 1.062 159 R CA -0.865 55.211 56.100 -0.040 0.000 1.158 159 R CB 0.140 30.419 30.300 -0.034 0.000 1.046 159 R HN 0.379 nan 8.270 nan 0.000 0.493 160 V N 2.439 122.320 119.914 -0.055 0.000 2.584 160 V HA 0.103 4.222 4.120 -0.001 0.000 0.303 160 V C 1.620 177.689 176.094 -0.042 0.000 1.035 160 V CA 1.978 64.243 62.300 -0.058 0.000 1.172 160 V CB 0.315 32.107 31.823 -0.051 0.000 0.896 160 V HN 1.127 nan 8.190 nan 0.000 0.486 161 G N 3.629 112.404 108.800 -0.043 0.000 2.241 161 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.244 161 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.244 161 G C 0.624 175.499 174.900 -0.041 0.000 0.998 161 G CA 0.018 45.098 45.100 -0.034 0.000 0.621 161 G HN 1.407 nan 8.290 nan 0.000 0.519 162 G N -0.238 108.537 108.800 -0.041 0.000 2.614 162 G HA2 0.526 4.485 3.960 -0.001 0.000 0.239 162 G HA3 0.526 4.485 3.960 -0.001 0.000 0.239 162 G C -0.065 174.786 174.900 -0.082 0.000 1.240 162 G CA -0.030 45.039 45.100 -0.053 0.000 0.842 162 G HN 0.826 nan 8.290 nan 0.000 0.584 163 L N 0.313 121.433 121.223 -0.171 0.000 2.362 163 L HA 0.432 4.771 4.340 -0.001 0.000 0.271 163 L C -0.439 176.199 176.870 -0.388 0.000 1.002 163 L CA -1.080 53.559 54.840 -0.334 0.000 0.818 163 L CB 2.477 44.169 42.059 -0.611 0.000 1.298 163 L HN 0.192 nan 8.230 nan 0.000 0.420 164 V N 2.595 122.301 119.914 -0.347 0.000 2.370 164 V HA 0.334 4.453 4.120 -0.001 0.000 0.279 164 V C -0.902 174.949 176.094 -0.405 0.000 1.029 164 V CA -0.473 61.660 62.300 -0.278 0.000 0.870 164 V CB 0.977 32.658 31.823 -0.235 0.000 0.984 164 V HN 0.408 nan 8.190 nan 0.000 0.451 165 Y N 2.940 123.069 120.300 -0.286 0.000 2.331 165 Y HA 0.591 5.140 4.550 -0.001 0.000 0.338 165 Y C 0.800 176.706 175.900 0.011 0.000 0.976 165 Y CA -0.609 57.386 58.100 -0.174 0.000 1.137 165 Y CB 1.910 40.272 38.460 -0.162 0.000 1.172 165 Y HN 0.692 nan 8.280 nan 0.000 0.478 166 T N 2.087 116.721 114.554 0.133 0.000 2.908 166 T HA 0.827 5.177 4.350 -0.001 0.000 0.290 166 T C -1.032 173.714 174.700 0.077 0.000 1.034 166 T CA -0.737 61.461 62.100 0.163 0.000 1.010 166 T CB 1.961 70.938 68.868 0.181 0.000 1.068 166 T HN 0.660 nan 8.240 nan 0.000 0.481 167 I N 0.869 121.424 120.570 -0.026 0.000 2.841 167 I HA 0.672 4.841 4.170 -0.001 0.000 0.298 167 I C -1.260 174.616 176.117 -0.401 0.000 1.304 167 I CA -0.175 60.997 61.300 -0.214 0.000 1.019 167 I CB 2.326 40.104 38.000 -0.370 0.000 1.282 167 I HN 1.040 nan 8.210 nan 0.000 0.432 168 T N 2.776 117.206 114.554 -0.207 0.000 2.840 168 T HA 0.274 4.623 4.350 -0.001 0.000 0.317 168 T C -0.785 174.083 174.700 0.280 0.000 1.401 168 T CA -0.410 61.691 62.100 0.003 0.000 1.028 168 T CB 1.280 70.275 68.868 0.212 0.000 1.317 168 T HN 0.732 nan 8.240 nan 0.000 0.495 169 D N 1.442 122.118 120.400 0.459 0.000 2.349 169 D HA 0.132 4.771 4.640 -0.001 0.000 0.214 169 D C 0.307 176.888 176.300 0.467 0.000 1.063 169 D CA 0.096 54.327 54.000 0.386 0.000 0.847 169 D CB 0.121 41.101 40.800 0.301 0.000 0.933 169 D HN 0.245 nan 8.370 nan 0.000 0.513 170 V N 2.285 122.450 119.914 0.419 0.000 2.294 170 V HA 0.081 4.200 4.120 -0.001 0.000 0.272 170 V C 1.332 177.530 176.094 0.172 0.000 1.027 170 V CA -0.675 61.788 62.300 0.271 0.000 0.823 170 V CB 1.172 33.101 31.823 0.178 0.000 1.030 170 V HN -0.008 nan 8.190 nan 0.000 0.457 171 L N 4.328 125.529 121.223 -0.037 0.000 2.043 171 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 171 L C 2.532 179.341 176.870 -0.102 0.000 1.075 171 L CA 2.577 57.146 54.840 -0.452 0.000 0.752 171 L CB -0.367 41.358 42.059 -0.556 0.000 0.891 171 L HN 0.723 nan 8.230 nan 0.000 0.432 172 E N -0.727 119.468 120.200 -0.009 0.000 2.077 172 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 172 E C 2.223 178.896 176.600 0.122 0.000 0.989 172 E CA 1.331 57.759 56.400 0.047 0.000 0.800 172 E CB -0.679 29.036 29.700 0.024 0.000 0.746 172 E HN 0.540 nan 8.360 nan 0.000 0.452 173 L N 0.321 121.618 121.223 0.122 0.000 2.046 173 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 173 L C 2.442 179.498 176.870 0.310 0.000 1.077 173 L CA 2.850 57.803 54.840 0.188 0.000 0.747 173 L CB -0.936 41.205 42.059 0.137 0.000 0.896 173 L HN 0.548 nan 8.230 nan 0.000 0.432 174 H N -0.397 118.767 119.070 0.157 0.000 2.289 174 H HA -0.195 4.361 4.556 -0.001 0.000 0.296 174 H C 1.808 177.232 175.328 0.161 0.000 1.091 174 H CA 2.439 58.575 56.048 0.147 0.000 1.274 174 H CB -0.237 29.551 29.762 0.044 0.000 1.364 174 H HN 0.403 nan 8.280 nan 0.000 0.490 175 D N -0.613 119.790 120.400 0.006 0.000 2.144 175 D HA -0.181 4.458 4.640 -0.001 0.000 0.199 175 D C 1.989 178.337 176.300 0.080 0.000 0.984 175 D CA 1.139 55.119 54.000 -0.034 0.000 0.834 175 D CB -0.836 39.994 40.800 0.049 0.000 0.955 175 D HN 0.555 nan 8.370 nan 0.000 0.465 176 W N 1.320 122.627 121.300 0.012 0.000 2.355 176 W HA -0.136 4.523 4.660 -0.001 0.000 0.309 176 W C 2.376 178.984 176.519 0.149 0.000 1.206 176 W CA 1.404 58.807 57.345 0.097 0.000 1.284 176 W CB -0.260 29.233 29.460 0.055 0.000 1.145 176 W HN -0.150 nan 8.180 nan 0.000 0.502 177 M N -0.720 119.000 119.600 0.200 0.000 2.117 177 M HA -0.261 4.218 4.480 -0.001 0.000 0.262 177 M C 2.121 178.423 176.300 0.003 0.000 1.065 177 M CA 1.935 57.257 55.300 0.037 0.000 1.114 177 M CB -1.177 31.566 32.600 0.238 0.000 1.361 177 M HN 0.022 nan 8.290 nan 0.000 0.408 178 C N 0.159 119.490 119.300 0.053 0.000 2.413 178 C HA -0.139 4.320 4.460 -0.001 0.000 0.276 178 C C 2.887 177.865 174.990 -0.021 0.000 1.236 178 C CA 1.453 60.544 59.018 0.123 0.000 1.735 178 C CB -1.202 26.534 27.740 -0.007 0.000 2.031 178 C HN 0.572 nan 8.230 nan 0.000 0.474 179 T N -0.088 114.402 114.554 -0.108 0.000 2.635 179 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 179 T C 1.422 175.904 174.700 -0.362 0.000 1.040 179 T CA 2.170 64.132 62.100 -0.229 0.000 1.156 179 T CB -0.470 68.216 68.868 -0.304 0.000 0.863 179 T HN 0.670 nan 8.240 nan 0.000 0.430 180 H N -0.506 118.298 119.070 -0.443 0.000 2.403 180 H HA 0.185 4.740 4.556 -0.001 0.000 0.298 180 H C 1.903 176.930 175.328 -0.500 0.000 1.059 180 H CA 0.975 56.703 56.048 -0.534 0.000 1.363 180 H CB -0.379 28.876 29.762 -0.844 0.000 1.410 180 H HN 0.268 nan 8.280 nan 0.000 0.528 181 F N 1.185 120.825 119.950 -0.518 0.000 2.113 181 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 181 F C 2.231 177.862 175.800 -0.282 0.000 1.103 181 F CA 1.373 58.964 58.000 -0.682 0.000 1.248 181 F CB -0.097 37.921 39.000 -1.637 0.000 0.999 181 F HN 0.199 nan 8.300 nan 0.000 0.475 182 E N -0.089 120.106 120.200 -0.008 0.000 2.204 182 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 182 E C 1.826 178.457 176.600 0.051 0.000 0.989 182 E CA 1.118 57.572 56.400 0.091 0.000 0.824 182 E CB -0.294 29.465 29.700 0.098 0.000 0.756 182 E HN 0.610 nan 8.360 nan 0.000 0.477 183 E N 0.591 120.776 120.200 -0.025 0.000 2.502 183 E HA -0.081 4.268 4.350 -0.001 0.000 0.194 183 E C 0.603 177.201 176.600 -0.002 0.000 1.062 183 E CA 0.189 56.560 56.400 -0.048 0.000 0.867 183 E CB 0.017 29.635 29.700 -0.137 0.000 0.888 183 E HN 0.164 nan 8.360 nan 0.000 0.510 184 H N 1.337 120.401 119.070 -0.010 0.000 2.502 184 H HA 0.143 4.698 4.556 -0.001 0.000 0.327 184 H C -1.822 173.549 175.328 0.072 0.000 1.099 184 H CA -2.046 54.028 56.048 0.043 0.000 1.323 184 H CB 1.994 31.834 29.762 0.130 0.000 1.450 184 H HN -0.114 nan 8.280 nan 0.000 0.502 185 P HA -0.072 nan 4.420 nan 0.000 0.222 185 P C 1.090 178.429 177.300 0.066 0.000 1.147 185 P CA 1.003 64.069 63.100 -0.056 0.000 0.790 185 P CB 0.279 31.884 31.700 -0.159 0.000 0.780 186 L N -3.243 118.135 121.223 0.258 0.000 2.628 186 L HA 0.229 4.568 4.340 -0.001 0.000 0.229 186 L C 0.107 176.732 176.870 -0.409 0.000 1.137 186 L CA -0.095 54.708 54.840 -0.063 0.000 0.909 186 L CB -0.163 41.817 42.059 -0.133 0.000 1.137 186 L HN -0.121 nan 8.230 nan 0.000 0.470 187 F N 0.128 120.195 119.950 0.195 0.000 2.576 187 F HA 0.412 4.938 4.527 -0.001 0.000 0.313 187 F C 0.058 175.945 175.800 0.144 0.000 1.078 187 F CA -1.008 57.088 58.000 0.161 0.000 0.921 187 F CB 1.881 41.005 39.000 0.206 0.000 1.232 187 F HN -0.073 nan 8.300 nan 0.000 0.459 188 E N 1.212 121.620 120.200 0.347 0.000 2.314 188 E HA 0.495 4.844 4.350 -0.001 0.000 0.272 188 E C -1.212 175.551 176.600 0.272 0.000 0.884 188 E CA -1.276 55.272 56.400 0.245 0.000 0.753 188 E CB 2.459 32.233 29.700 0.124 0.000 1.213 188 E HN 0.615 nan 8.360 nan 0.000 0.432 189 R N 1.651 122.295 120.500 0.239 0.000 2.491 189 R HA 0.253 4.593 4.340 -0.001 0.000 0.283 189 R C -0.863 175.404 176.300 -0.056 0.000 1.072 189 R CA -0.311 55.829 56.100 0.066 0.000 1.048 189 R CB 0.869 31.198 30.300 0.048 0.000 0.983 189 R HN 0.450 nan 8.270 nan 0.000 0.450 190 V N 7.408 127.212 119.914 -0.184 0.000 2.347 190 V HA 0.292 4.411 4.120 -0.001 0.000 0.280 190 V C -2.036 173.972 176.094 -0.143 0.000 1.021 190 V CA -2.081 60.133 62.300 -0.143 0.000 0.847 190 V CB 1.273 32.992 31.823 -0.173 0.000 0.990 190 V HN 0.846 nan 8.190 nan 0.000 0.444 191 P HA 0.161 nan 4.420 nan 0.000 0.266 191 P C 1.096 178.361 177.300 -0.057 0.000 1.195 191 P CA -0.056 63.009 63.100 -0.058 0.000 0.768 191 P CB 0.774 32.456 31.700 -0.030 0.000 0.838 192 L N 1.920 123.115 121.223 -0.045 0.000 2.127 192 L HA -0.279 4.061 4.340 -0.001 0.000 0.211 192 L C 2.712 179.571 176.870 -0.017 0.000 1.089 192 L CA 2.260 57.081 54.840 -0.031 0.000 0.757 192 L CB -1.004 41.045 42.059 -0.017 0.000 0.899 192 L HN 0.499 nan 8.230 nan 0.000 0.434 193 E N -0.408 119.784 120.200 -0.014 0.000 2.209 193 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 193 E C 1.566 178.161 176.600 -0.008 0.000 0.993 193 E CA 1.678 58.073 56.400 -0.008 0.000 0.819 193 E CB -0.547 29.150 29.700 -0.005 0.000 0.745 193 E HN 0.505 nan 8.360 nan 0.000 0.477 194 D N -1.002 119.389 120.400 -0.016 0.000 2.349 194 D HA 0.126 4.765 4.640 -0.001 0.000 0.224 194 D C 0.923 177.218 176.300 -0.009 0.000 1.029 194 D CA 0.204 54.196 54.000 -0.014 0.000 0.879 194 D CB 0.463 41.249 40.800 -0.024 0.000 0.906 194 D HN 0.432 nan 8.370 nan 0.000 0.528 195 L N 0.304 121.524 121.223 -0.004 0.000 3.066 195 L HA 0.108 4.447 4.340 -0.001 0.000 0.265 195 L C 1.707 178.594 176.870 0.029 0.000 1.232 195 L CA -0.033 54.817 54.840 0.016 0.000 1.031 195 L CB 0.404 42.472 42.059 0.015 0.000 1.379 195 L HN -0.126 nan 8.230 nan 0.000 0.563 196 S N -1.181 114.529 115.700 0.017 0.000 2.447 196 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 196 S C 1.303 175.917 174.600 0.022 0.000 1.006 196 S CA 0.840 59.049 58.200 0.015 0.000 0.957 196 S CB -0.115 63.090 63.200 0.007 0.000 0.773 196 S HN 0.530 nan 8.310 nan 0.000 0.507 197 E N 0.892 121.110 120.200 0.031 0.000 2.476 197 E HA 0.130 4.479 4.350 -0.001 0.000 0.196 197 E C -0.551 176.087 176.600 0.063 0.000 1.029 197 E CA -0.136 56.286 56.400 0.037 0.000 0.896 197 E CB 0.191 29.910 29.700 0.031 0.000 1.012 197 E HN 0.387 nan 8.360 nan 0.000 0.475 198 D N 1.702 122.151 120.400 0.082 0.000 2.380 198 D HA 0.050 4.689 4.640 -0.001 0.000 0.230 198 D C -1.478 174.903 176.300 0.135 0.000 1.154 198 D CA -2.408 51.672 54.000 0.134 0.000 0.859 198 D CB 1.332 42.232 40.800 0.167 0.000 1.045 198 D HN -0.079 nan 8.370 nan 0.000 0.495 199 P HA -0.089 nan 4.420 nan 0.000 0.226 199 P C 1.454 178.884 177.300 0.217 0.000 1.153 199 P CA 0.189 63.372 63.100 0.139 0.000 0.777 199 P CB 0.571 32.343 31.700 0.121 0.000 0.794 200 V N 0.229 120.275 119.914 0.220 0.000 2.427 200 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 200 V C 2.766 178.907 176.094 0.078 0.000 1.051 200 V CA 1.476 63.854 62.300 0.130 0.000 1.048 200 V CB -1.035 30.687 31.823 -0.170 0.000 0.666 200 V HN -0.036 nan 8.190 nan 0.000 0.456 201 V N 1.131 121.109 119.914 0.107 0.000 2.332 201 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 201 V C 2.585 178.703 176.094 0.040 0.000 1.055 201 V CA 2.199 64.565 62.300 0.111 0.000 1.038 201 V CB -1.357 30.543 31.823 0.128 0.000 0.651 201 V HN 0.626 nan 8.190 nan 0.000 0.450 202 G N -1.769 107.017 108.800 -0.025 0.000 2.559 202 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 202 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 202 G C 1.243 176.016 174.900 -0.213 0.000 1.126 202 G CA 0.420 45.438 45.100 -0.136 0.000 0.778 202 G HN 0.616 nan 8.290 nan 0.000 0.543 203 H N -0.390 118.689 119.070 0.016 0.000 2.575 203 H HA 0.248 4.803 4.556 -0.002 0.000 0.267 203 H C 2.358 177.695 175.328 0.015 0.000 0.966 203 H CA -0.159 55.894 56.048 0.009 0.000 1.165 203 H CB 0.404 30.160 29.762 -0.009 0.000 1.433 203 H HN 0.293 nan 8.280 nan 0.000 0.544 204 L N -0.363 120.926 121.223 0.111 0.000 2.083 204 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 204 L C 2.383 179.339 176.870 0.144 0.000 1.083 204 L CA 1.540 56.440 54.840 0.099 0.000 0.752 204 L CB -0.253 41.854 42.059 0.081 0.000 0.899 204 L HN 0.238 nan 8.230 nan 0.000 0.433 205 G N -1.781 107.103 108.800 0.139 0.000 3.126 205 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.224 205 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.224 205 G C 1.182 176.190 174.900 0.179 0.000 1.142 205 G CA 0.766 46.001 45.100 0.224 0.000 0.759 205 G HN 0.408 nan 8.290 nan 0.000 0.550 206 T N -2.786 111.848 114.554 0.133 0.000 3.058 206 T HA 0.172 4.521 4.350 -0.001 0.000 0.278 206 T C 1.881 176.644 174.700 0.105 0.000 0.974 206 T CA 0.773 62.929 62.100 0.094 0.000 0.893 206 T CB 0.376 69.282 68.868 0.063 0.000 1.138 206 T HN 0.191 nan 8.240 nan 0.000 0.529 207 S N 1.155 116.929 115.700 0.124 0.000 2.505 207 S HA 0.218 4.687 4.470 -0.001 0.000 0.216 207 S C 0.994 175.633 174.600 0.065 0.000 1.018 207 S CA 0.167 58.424 58.200 0.095 0.000 0.911 207 S CB -0.153 63.092 63.200 0.076 0.000 0.818 207 S HN 0.704 nan 8.310 nan 0.000 0.497 208 T N -0.882 113.722 114.554 0.083 0.000 2.945 208 T HA 0.517 4.866 4.350 -0.001 0.000 0.286 208 T C 0.642 175.350 174.700 0.015 0.000 1.025 208 T CA -0.637 61.504 62.100 0.068 0.000 1.039 208 T CB 1.510 70.454 68.868 0.126 0.000 1.068 208 T HN -0.153 nan 8.240 nan 0.000 0.497 209 E N 0.787 120.994 120.200 0.010 0.000 2.070 209 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 209 E C 1.817 178.356 176.600 -0.102 0.000 1.004 209 E CA 1.866 58.243 56.400 -0.038 0.000 0.805 209 E CB -0.281 29.410 29.700 -0.016 0.000 0.744 209 E HN 0.931 nan 8.360 nan 0.000 0.451 210 E N -0.268 119.850 120.200 -0.137 0.000 2.051 210 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 210 E C 2.068 178.298 176.600 -0.617 0.000 0.991 210 E CA 1.623 57.810 56.400 -0.355 0.000 0.799 210 E CB -0.689 28.780 29.700 -0.385 0.000 0.748 210 E HN 0.265 nan 8.360 nan 0.000 0.449 211 G N 0.444 108.926 108.800 -0.530 0.000 2.421 211 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.216 211 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.216 211 G C 1.485 176.296 174.900 -0.148 0.000 1.171 211 G CA 0.994 45.903 45.100 -0.318 0.000 0.775 211 G HN 0.231 nan 8.290 nan 0.000 0.543 212 K N 0.216 120.559 120.400 -0.095 0.000 2.097 212 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 212 K C 2.438 178.985 176.600 -0.088 0.000 1.049 212 K CA 1.145 57.394 56.287 -0.062 0.000 0.933 212 K CB -0.118 32.356 32.500 -0.043 0.000 0.717 212 K HN 0.231 nan 8.250 nan 0.000 0.442 213 K N 1.125 121.448 120.400 -0.128 0.000 2.009 213 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 213 K C 1.970 178.500 176.600 -0.117 0.000 1.049 213 K CA 1.472 57.686 56.287 -0.122 0.000 0.929 213 K CB -0.101 32.315 32.500 -0.140 0.000 0.714 213 K HN -0.062 nan 8.250 nan 0.000 0.440 214 V N 2.053 121.866 119.914 -0.168 0.000 2.380 214 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 214 V C 2.313 178.368 176.094 -0.066 0.000 1.063 214 V CA 1.633 63.861 62.300 -0.122 0.000 1.055 214 V CB -0.374 31.357 31.823 -0.155 0.000 0.657 214 V HN 0.317 nan 8.190 nan 0.000 0.455 215 L N -1.015 120.172 121.223 -0.059 0.000 2.095 215 L HA -0.085 4.254 4.340 -0.001 0.000 0.204 215 L C 2.696 179.545 176.870 -0.035 0.000 1.080 215 L CA 1.291 56.109 54.840 -0.036 0.000 0.759 215 L CB -0.591 41.454 42.059 -0.024 0.000 0.914 215 L HN 0.139 nan 8.230 nan 0.000 0.439 216 R N 0.667 121.142 120.500 -0.041 0.000 2.117 216 R HA -0.159 4.180 4.340 -0.001 0.000 0.243 216 R C 1.230 177.511 176.300 -0.033 0.000 1.143 216 R CA 1.735 57.813 56.100 -0.037 0.000 0.968 216 R CB -0.228 30.046 30.300 -0.043 0.000 0.863 216 R HN 0.392 nan 8.270 nan 0.000 0.444 217 N N -1.059 117.619 118.700 -0.037 0.000 2.276 217 N HA 0.139 4.878 4.740 -0.001 0.000 0.212 217 N C -0.012 175.485 175.510 -0.022 0.000 1.127 217 N CA 0.535 53.568 53.050 -0.029 0.000 0.834 217 N CB 1.442 39.910 38.487 -0.032 0.000 1.014 217 N HN 0.282 nan 8.380 nan 0.000 0.491 218 G N -0.007 108.779 108.800 -0.024 0.000 2.283 218 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.280 218 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.280 218 G C 0.468 175.356 174.900 -0.019 0.000 1.029 218 G CA 0.197 45.285 45.100 -0.020 0.000 0.840 218 G HN 0.510 nan 8.290 nan 0.000 0.505 219 G N -1.286 107.500 108.800 -0.023 0.000 2.547 219 G HA2 0.882 4.841 3.960 -0.001 0.000 0.291 219 G HA3 0.882 4.841 3.960 -0.001 0.000 0.291 219 G C -0.025 174.843 174.900 -0.054 0.000 1.211 219 G CA 0.504 45.592 45.100 -0.020 0.000 0.950 219 G HN 1.191 nan 8.290 nan 0.000 0.504 220 K N -0.452 119.892 120.400 -0.094 0.000 2.123 220 K HA 0.641 4.961 4.320 -0.001 0.000 0.248 220 K C -0.222 176.125 176.600 -0.421 0.000 0.969 220 K CA -0.736 55.396 56.287 -0.258 0.000 0.882 220 K CB 0.962 33.275 32.500 -0.312 0.000 1.080 220 K HN 0.771 nan 8.250 nan 0.000 0.441 221 N N -0.334 118.033 118.700 -0.555 0.000 2.272 221 N HA 0.720 5.459 4.740 -0.001 0.000 0.305 221 N C -1.604 173.419 175.510 -0.812 0.000 1.103 221 N CA -0.646 52.099 53.050 -0.509 0.000 0.791 221 N CB 1.606 40.024 38.487 -0.116 0.000 1.356 221 N HN 0.457 nan 8.380 nan 0.000 0.486 222 F N 1.543 121.427 119.950 -0.109 0.000 2.552 222 F HA 0.388 4.914 4.527 -0.001 0.000 0.369 222 F C -2.206 173.472 175.800 -0.203 0.000 1.112 222 F CA -1.974 55.848 58.000 -0.297 0.000 1.129 222 F CB 1.114 39.779 39.000 -0.558 0.000 1.360 222 F HN 0.166 nan 8.300 nan 0.000 0.473 223 P HA 0.543 nan 4.420 nan 0.000 0.277 223 P C -1.042 176.311 177.300 0.088 0.000 1.240 223 P CA -0.356 62.762 63.100 0.030 0.000 0.798 223 P CB 2.161 33.861 31.700 0.000 0.000 0.979 224 A N 2.518 125.343 122.820 0.010 0.000 2.465 224 A HA 0.652 4.971 4.320 -0.001 0.000 0.292 224 A C -1.236 175.992 177.584 -0.594 0.000 1.041 224 A CA -0.440 51.455 52.037 -0.237 0.000 0.718 224 A CB 0.635 19.551 19.000 -0.140 0.000 1.266 224 A HN 0.331 nan 8.150 nan 0.000 0.403 225 I N 1.870 121.958 120.570 -0.802 0.000 2.474 225 I HA 0.678 4.847 4.170 -0.001 0.000 0.294 225 I C -1.033 174.446 176.117 -1.063 0.000 1.005 225 I CA -0.176 60.643 61.300 -0.802 0.000 1.113 225 I CB 1.567 39.251 38.000 -0.528 0.000 1.289 225 I HN 0.510 nan 8.210 nan 0.000 0.436 226 F N 4.103 123.808 119.950 -0.407 0.000 2.532 226 F HA 0.632 5.159 4.527 -0.001 0.000 0.321 226 F C 0.198 175.902 175.800 -0.160 0.000 1.089 226 F CA -0.791 57.041 58.000 -0.280 0.000 0.926 226 F CB 1.567 40.285 39.000 -0.469 0.000 1.168 226 F HN 0.272 nan 8.300 nan 0.000 0.459 227 R N 2.196 122.779 120.500 0.138 0.000 2.407 227 R HA 0.418 4.757 4.340 -0.001 0.000 0.303 227 R C -0.315 176.081 176.300 0.159 0.000 0.981 227 R CA -0.860 55.286 56.100 0.077 0.000 0.905 227 R CB 0.965 31.265 30.300 0.001 0.000 1.099 227 R HN 0.582 nan 8.270 nan 0.000 0.459 228 R N 5.830 126.364 120.500 0.057 0.000 2.316 228 R HA 0.193 4.532 4.340 -0.001 0.000 0.314 228 R C -0.288 175.923 176.300 -0.149 0.000 1.069 228 R CA 0.006 55.992 56.100 -0.192 0.000 0.959 228 R CB -0.177 30.029 30.300 -0.157 0.000 0.987 228 R HN 0.692 nan 8.270 nan 0.000 0.446 229 I N -0.047 120.412 120.570 -0.186 0.000 2.957 229 I HA 0.426 4.596 4.170 -0.001 0.000 0.310 229 I C -0.247 175.810 176.117 -0.100 0.000 1.063 229 I CA -1.288 59.954 61.300 -0.097 0.000 1.033 229 I CB 1.855 39.828 38.000 -0.045 0.000 1.230 229 I HN 0.345 nan 8.210 nan 0.000 0.447 230 Q N 1.633 121.396 119.800 -0.061 0.000 2.373 230 Q HA 0.092 4.431 4.340 -0.001 0.000 0.255 230 Q C -0.655 175.322 176.000 -0.038 0.000 0.980 230 Q CA -0.387 55.387 55.803 -0.048 0.000 0.882 230 Q CB 0.682 29.400 28.738 -0.033 0.000 1.249 230 Q HN 0.503 nan 8.270 nan 0.000 0.438 231 D N 3.042 123.423 120.400 -0.032 0.000 2.472 231 D HA -0.033 4.606 4.640 -0.001 0.000 0.248 231 D C -1.489 174.798 176.300 -0.022 0.000 1.174 231 D CA -1.467 52.516 54.000 -0.027 0.000 0.883 231 D CB 0.931 41.715 40.800 -0.027 0.000 1.149 231 D HN 0.283 nan 8.370 nan 0.000 0.488 232 P HA -0.160 nan 4.420 nan 0.000 0.219 232 P C 1.410 178.701 177.300 -0.015 0.000 1.146 232 P CA 0.809 63.900 63.100 -0.015 0.000 0.808 232 P CB -0.011 31.682 31.700 -0.011 0.000 0.779 233 V N -4.212 115.691 119.914 -0.018 0.000 3.217 233 V HA 0.009 4.128 4.120 -0.001 0.000 0.264 233 V C 2.012 178.097 176.094 -0.015 0.000 1.135 233 V CA 1.027 63.317 62.300 -0.017 0.000 1.142 233 V CB -1.242 30.570 31.823 -0.020 0.000 0.754 233 V HN -0.032 nan 8.190 nan 0.000 0.484 234 L N 0.364 121.578 121.223 -0.015 0.000 2.470 234 L HA 0.132 4.472 4.340 -0.001 0.000 0.219 234 L C 1.890 178.753 176.870 -0.011 0.000 1.071 234 L CA 0.643 55.476 54.840 -0.012 0.000 0.850 234 L CB -0.021 42.030 42.059 -0.012 0.000 1.040 234 L HN 0.584 nan 8.230 nan 0.000 0.475 235 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 235 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 235 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 235 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 235 Q HN 0.000 nan 8.270 nan 0.000 0.481