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 1wqv_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.325 61.300 0.041 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 4.024 123.966 119.914 0.047 0.000 2.357 17 V HA 0.691 4.821 4.120 0.017 0.000 0.284 17 V C 0.985 177.095 176.094 0.027 0.000 1.018 17 V CA 0.521 62.841 62.300 0.033 0.000 0.841 17 V CB 1.197 33.042 31.823 0.036 0.000 0.991 17 V HN 1.176 nan 8.190 nan 0.000 0.437 18 G N 3.762 112.565 108.800 0.005 0.000 2.136 18 G HA2 -0.142 3.829 3.960 0.017 0.000 0.242 18 G HA3 -0.142 3.829 3.960 0.017 0.000 0.242 18 G C 0.451 175.345 174.900 -0.011 0.000 0.989 18 G CA 0.174 45.265 45.100 -0.015 0.000 0.682 18 G HN 1.253 nan 8.290 nan 0.000 0.522 19 G N -0.941 107.860 108.800 0.002 0.000 2.736 19 G HA2 0.751 4.721 3.960 0.017 0.000 0.229 19 G HA3 0.751 4.721 3.960 0.017 0.000 0.229 19 G C -0.207 174.685 174.900 -0.012 0.000 1.380 19 G CA -0.392 44.709 45.100 0.002 0.000 1.040 19 G HN 0.456 nan 8.290 nan 0.000 0.568 20 K N -1.448 118.941 120.400 -0.018 0.000 2.509 20 K HA 0.486 4.817 4.320 0.017 0.000 0.266 20 K C -1.079 175.501 176.600 -0.034 0.000 0.987 20 K CA -0.827 55.447 56.287 -0.022 0.000 0.868 20 K CB 2.671 35.160 32.500 -0.017 0.000 1.421 20 K HN 0.220 nan 8.250 nan 0.000 0.444 21 V N 1.431 121.329 119.914 -0.026 0.000 2.599 21 V HA -0.073 4.057 4.120 0.017 0.000 0.300 21 V C 0.196 176.281 176.094 -0.014 0.000 1.034 21 V CA -0.308 61.977 62.300 -0.025 0.000 1.115 21 V CB 0.663 32.491 31.823 0.009 0.000 0.934 21 V HN 0.783 nan 8.190 nan 0.000 0.485 22 c N 9.138 127.719 118.600 -0.032 0.000 2.540 22 c HA 0.338 4.918 4.570 0.017 0.000 0.377 22 c C -1.867 172.238 174.090 0.025 0.000 1.274 22 c CA -1.803 54.499 56.329 -0.046 0.000 1.718 22 c CB -0.315 42.126 42.510 -0.115 0.000 2.391 22 c HN 0.775 nan 8.230 nan 0.000 0.565 23 P HA -0.031 nan 4.420 nan 0.000 0.261 23 P C -0.542 176.656 177.300 -0.170 0.000 1.173 23 P CA 0.459 63.524 63.100 -0.058 0.000 0.760 23 P CB 0.362 32.017 31.700 -0.075 0.000 0.783 24 K N 3.254 123.404 120.400 -0.416 0.000 2.441 24 K HA 0.036 4.367 4.320 0.017 0.000 0.273 24 K C 1.169 177.623 176.600 -0.242 0.000 1.090 24 K CA 1.199 57.114 56.287 -0.620 0.000 1.158 24 K CB -1.021 31.003 32.500 -0.794 0.000 0.847 24 K HN 0.788 nan 8.250 nan 0.000 0.483 25 G N 3.710 112.397 108.800 -0.188 0.000 2.238 25 G HA2 -0.228 3.743 3.960 0.017 0.000 0.217 25 G HA3 -0.228 3.743 3.960 0.017 0.000 0.217 25 G C 0.534 175.222 174.900 -0.352 0.000 0.996 25 G CA 0.204 45.134 45.100 -0.283 0.000 0.632 25 G HN 0.720 nan 8.290 nan 0.000 0.503 26 E N -0.792 119.220 120.200 -0.314 0.000 2.479 26 E HA 0.279 4.640 4.350 0.017 0.000 0.193 26 E C 0.435 176.721 176.600 -0.523 0.000 1.049 26 E CA 0.443 56.621 56.400 -0.369 0.000 0.870 26 E CB 0.222 29.772 29.700 -0.250 0.000 0.944 26 E HN 0.404 nan 8.360 nan 0.000 0.492 27 c N 1.529 119.815 118.600 -0.524 0.000 3.114 27 c HA 0.193 4.774 4.570 0.017 0.000 0.215 27 c C -1.355 172.302 174.090 -0.721 0.000 1.759 27 c CA -1.026 54.913 56.329 -0.649 0.000 1.455 27 c CB 0.145 42.446 42.510 -0.349 0.000 2.528 27 c HN 0.319 nan 8.230 nan 0.000 0.511 28 P HA -0.113 nan 4.420 nan 0.000 0.223 28 P C 0.704 177.796 177.300 -0.346 0.000 1.144 28 P CA 1.475 64.237 63.100 -0.564 0.000 0.783 28 P CB -0.015 31.363 31.700 -0.537 0.000 0.771 29 W N -0.748 120.543 121.300 -0.014 0.000 3.278 29 W HA 0.436 5.109 4.660 0.021 0.000 0.308 29 W C 0.611 177.166 176.519 0.060 0.000 1.253 29 W CA -0.812 56.551 57.345 0.030 0.000 1.759 29 W CB -1.540 27.934 29.460 0.023 0.000 1.093 29 W HN -0.134 nan 8.180 nan 0.000 0.648 30 Q N 2.210 122.101 119.800 0.151 0.000 2.311 30 Q HA 0.316 4.667 4.340 0.017 0.000 0.272 30 Q C -0.644 175.514 176.000 0.263 0.000 1.012 30 Q CA 0.117 56.036 55.803 0.193 0.000 0.891 30 Q CB 0.995 29.744 28.738 0.018 0.000 1.201 30 Q HN 0.109 nan 8.270 nan 0.000 0.391 31 V N 5.139 125.231 119.914 0.297 0.000 2.581 31 V HA 0.452 4.583 4.120 0.017 0.000 0.303 31 V C -0.812 175.490 176.094 0.347 0.000 1.041 31 V CA -1.047 61.422 62.300 0.281 0.000 0.907 31 V CB 1.604 33.559 31.823 0.219 0.000 0.994 31 V HN 0.764 nan 8.190 nan 0.000 0.442 32 L N 5.514 126.867 121.223 0.218 0.000 2.296 32 L HA 0.603 4.953 4.340 0.017 0.000 0.286 32 L C -0.791 176.092 176.870 0.021 0.000 1.023 32 L CA 0.031 54.904 54.840 0.054 0.000 0.812 32 L CB 1.071 42.918 42.059 -0.353 0.000 1.223 32 L HN 0.542 nan 8.230 nan 0.000 0.421 33 L N 6.417 127.656 121.223 0.026 0.000 2.296 33 L HA 0.545 4.895 4.340 0.017 0.000 0.286 33 L C -0.745 176.101 176.870 -0.040 0.000 1.023 33 L CA -0.461 54.387 54.840 0.014 0.000 0.812 33 L CB 1.495 43.571 42.059 0.029 0.000 1.223 33 L HN 0.569 nan 8.230 nan 0.000 0.421 34 L N 3.894 125.096 121.223 -0.034 0.000 2.341 34 L HA 0.745 5.095 4.340 0.017 0.000 0.267 34 L C -0.379 176.466 176.870 -0.042 0.000 1.009 34 L CA -0.731 54.076 54.840 -0.055 0.000 0.819 34 L CB 2.406 44.428 42.059 -0.061 0.000 1.323 34 L HN 0.332 nan 8.230 nan 0.000 0.425 38 G N 0.427 109.201 108.800 -0.043 0.000 2.148 38 G HA2 -0.166 3.805 3.960 0.017 0.000 0.254 38 G HA3 -0.166 3.805 3.960 0.017 0.000 0.254 38 G C 0.160 175.029 174.900 -0.053 0.000 0.981 38 G CA 0.482 45.556 45.100 -0.043 0.000 0.670 38 G HN 0.738 nan 8.290 nan 0.000 0.528 39 A N -0.608 122.176 122.820 -0.060 0.000 2.337 39 A HA 0.809 5.139 4.320 0.017 0.000 0.331 39 A C 0.329 177.865 177.584 -0.080 0.000 1.137 39 A CA 0.141 52.138 52.037 -0.067 0.000 0.807 39 A CB 0.928 19.892 19.000 -0.060 0.000 1.250 39 A HN 0.648 nan 8.150 nan 0.000 0.468 40 Q N 0.570 120.318 119.800 -0.087 0.000 2.274 40 Q HA 0.220 4.570 4.340 0.017 0.000 0.280 40 Q C -0.027 175.927 176.000 -0.076 0.000 1.047 40 Q CA 0.080 55.826 55.803 -0.095 0.000 0.907 40 Q CB 0.491 29.172 28.738 -0.095 0.000 1.171 40 Q HN 0.747 nan 8.270 nan 0.000 0.381 41 L N 4.108 125.281 121.223 -0.083 0.000 2.614 41 L HA 0.406 4.756 4.340 0.017 0.000 0.185 41 L C -0.529 176.278 176.870 -0.106 0.000 1.098 41 L CA 0.837 55.611 54.840 -0.109 0.000 0.852 41 L CB 1.045 43.013 42.059 -0.152 0.000 1.213 41 L HN 0.781 nan 8.230 nan 0.000 0.491 42 c N -1.881 116.672 118.600 -0.078 0.000 3.272 42 c HA 0.734 5.315 4.570 0.017 0.000 0.363 42 c C 0.300 174.430 174.090 0.066 0.000 1.514 42 c CA -0.612 55.692 56.329 -0.042 0.000 1.185 42 c CB 0.929 43.339 42.510 -0.168 0.000 1.716 42 c HN 0.552 nan 8.230 nan 0.000 0.440 43 G N -0.531 108.335 108.800 0.111 0.000 2.552 43 G HA2 0.784 4.754 3.960 0.017 0.000 0.318 43 G HA3 0.784 4.754 3.960 0.017 0.000 0.318 43 G C -0.387 174.613 174.900 0.167 0.000 1.240 43 G CA 0.248 45.469 45.100 0.203 0.000 1.002 43 G HN 1.433 nan 8.290 nan 0.000 0.493 44 G N -2.071 106.855 108.800 0.209 0.000 2.600 44 G HA2 0.573 4.543 3.960 0.017 0.000 0.293 44 G HA3 0.573 4.543 3.960 0.017 0.000 0.293 44 G C -1.454 173.582 174.900 0.226 0.000 1.408 44 G CA -0.371 44.851 45.100 0.203 0.000 0.782 44 G HN 0.715 nan 8.290 nan 0.000 0.482 45 T N 0.665 115.353 114.554 0.223 0.000 2.937 45 T HA 0.437 4.797 4.350 0.017 0.000 0.297 45 T C -0.777 174.063 174.700 0.234 0.000 0.991 45 T CA -0.337 61.907 62.100 0.239 0.000 0.990 45 T CB 1.619 70.603 68.868 0.194 0.000 0.991 45 T HN 0.539 nan 8.240 nan 0.000 0.440 46 L N 5.234 126.616 121.223 0.266 0.000 2.367 46 L HA 0.500 4.851 4.340 0.017 0.000 0.275 46 L C 0.854 177.858 176.870 0.224 0.000 1.129 46 L CA 0.155 55.139 54.840 0.241 0.000 0.839 46 L CB 0.246 42.447 42.059 0.236 0.000 1.133 46 L HN 0.791 nan 8.230 nan 0.000 0.453 47 I N 0.419 121.115 120.570 0.211 0.000 4.240 47 I HA 0.485 4.666 4.170 0.017 0.000 0.331 47 I C -0.514 175.709 176.117 0.177 0.000 1.381 47 I CA -0.342 61.062 61.300 0.174 0.000 1.136 47 I CB -0.008 38.087 38.000 0.158 0.000 1.137 47 I HN 0.702 nan 8.210 nan 0.000 0.411 48 N N -0.867 117.956 118.700 0.203 0.000 3.533 48 N HA 0.025 4.775 4.740 0.017 0.000 0.229 48 N C 0.415 176.026 175.510 0.167 0.000 1.418 48 N CA 0.019 53.182 53.050 0.187 0.000 0.880 48 N CB 0.379 38.998 38.487 0.220 0.000 1.415 48 N HN -0.035 nan 8.380 nan 0.000 0.491 49 T N -2.130 112.498 114.554 0.123 0.000 2.996 49 T HA 0.012 4.372 4.350 0.017 0.000 0.271 49 T C 1.107 175.822 174.700 0.024 0.000 1.126 49 T CA 1.234 63.379 62.100 0.075 0.000 1.103 49 T CB -0.562 68.338 68.868 0.053 0.000 0.870 49 T HN 0.538 nan 8.240 nan 0.000 0.528 50 I N -2.549 118.027 120.570 0.010 0.000 4.471 50 I HA 0.350 4.530 4.170 0.017 0.000 0.326 50 I C -0.137 175.760 176.117 -0.367 0.000 1.300 50 I CA -0.564 60.608 61.300 -0.214 0.000 1.237 50 I CB 0.650 38.446 38.000 -0.340 0.000 1.195 50 I HN 0.194 nan 8.210 nan 0.000 0.427 51 W N 0.849 122.180 121.300 0.051 0.000 2.606 51 W HA 0.605 5.276 4.660 0.018 0.000 0.332 51 W C -0.711 175.857 176.519 0.081 0.000 1.052 51 W CA -0.710 56.669 57.345 0.056 0.000 1.223 51 W CB 1.467 30.953 29.460 0.043 0.000 1.383 51 W HN -0.454 nan 8.180 nan 0.000 0.524 52 V N 3.526 123.641 119.914 0.334 0.000 2.588 52 V HA 0.446 4.576 4.120 0.017 0.000 0.304 52 V C -0.577 175.674 176.094 0.263 0.000 1.042 52 V CA -1.136 61.319 62.300 0.259 0.000 0.877 52 V CB 1.707 33.652 31.823 0.203 0.000 0.996 52 V HN 0.288 nan 8.190 nan 0.000 0.425 53 V N 3.812 123.865 119.914 0.232 0.000 2.394 53 V HA 0.694 4.824 4.120 0.017 0.000 0.282 53 V C 0.263 176.477 176.094 0.200 0.000 1.031 53 V CA 0.244 62.670 62.300 0.210 0.000 0.881 53 V CB 1.462 33.399 31.823 0.190 0.000 0.982 53 V HN 0.967 nan 8.190 nan 0.000 0.451 54 S N 3.151 118.971 115.700 0.200 0.000 2.998 54 S HA 0.909 5.389 4.470 0.017 0.000 0.323 54 S C -0.618 174.066 174.600 0.140 0.000 1.141 54 S CA 0.071 58.380 58.200 0.183 0.000 0.873 54 S CB 1.787 65.129 63.200 0.237 0.000 1.315 54 S HN 1.052 nan 8.310 nan 0.000 0.637 55 A N 0.391 123.259 122.820 0.079 0.000 2.317 55 A HA 0.781 5.112 4.320 0.017 0.000 0.327 55 A C 0.972 178.560 177.584 0.008 0.000 1.178 55 A CA 0.054 52.098 52.037 0.013 0.000 0.817 55 A CB 0.786 19.767 19.000 -0.031 0.000 1.189 55 A HN 1.243 nan 8.150 nan 0.000 0.489 56 A N 1.184 123.954 122.820 -0.084 0.000 1.933 56 A HA -0.171 4.160 4.320 0.017 0.000 0.218 56 A C 1.796 179.302 177.584 -0.131 0.000 1.175 56 A CA 1.865 53.770 52.037 -0.220 0.000 0.628 56 A CB -1.033 17.388 19.000 -0.964 0.000 0.814 56 A HN 1.126 nan 8.150 nan 0.000 0.444 57 H N -1.620 117.393 119.070 -0.096 0.000 2.545 57 H HA -0.074 4.492 4.556 0.018 0.000 0.282 57 H C 1.587 176.912 175.328 -0.004 0.000 1.020 57 H CA 1.343 57.455 56.048 0.107 0.000 1.243 57 H CB -0.751 29.108 29.762 0.162 0.000 1.377 57 H HN 0.404 nan 8.280 nan 0.000 0.581 58 c N 0.893 119.125 118.600 -0.614 0.000 2.449 58 c HA 0.089 4.669 4.570 0.017 0.000 0.283 58 c C 0.432 174.038 174.090 -0.807 0.000 1.453 58 c CA 0.079 55.936 56.329 -0.787 0.000 1.779 58 c CB -1.662 40.264 42.510 -0.974 0.000 1.779 58 c HN 0.309 nan 8.230 nan 0.000 0.546 59 F N 0.258 120.191 119.950 -0.028 0.000 2.538 59 F HA 0.339 4.876 4.527 0.017 0.000 0.325 59 F C 0.481 176.339 175.800 0.096 0.000 1.066 59 F CA -1.208 56.803 58.000 0.018 0.000 0.946 59 F CB 0.139 39.241 39.000 0.171 0.000 1.199 59 F HN -0.162 nan 8.300 nan 0.000 0.473 60 N N 1.904 120.460 118.700 -0.239 0.000 3.044 60 N HA -0.244 4.507 4.740 0.017 0.000 0.308 60 N C 0.418 175.841 175.510 -0.145 0.000 1.097 60 N CA 0.550 53.531 53.050 -0.115 0.000 0.828 60 N CB -0.388 38.056 38.487 -0.071 0.000 0.968 60 N HN 0.717 nan 8.380 nan 0.000 0.623 61 W N 0.563 121.881 121.300 0.030 0.000 2.364 61 W HA -0.070 4.601 4.660 0.018 0.000 0.281 61 W C 1.859 178.385 176.519 0.012 0.000 1.219 61 W CA 0.116 57.478 57.345 0.029 0.000 1.220 61 W CB 0.071 29.540 29.460 0.015 0.000 1.127 61 W HN 0.258 nan 8.180 nan 0.000 0.556 62 R N 0.354 120.960 120.500 0.176 0.000 2.313 62 R HA 0.030 4.380 4.340 0.017 0.000 0.199 62 R C 0.124 176.447 176.300 0.039 0.000 0.958 62 R CA 0.547 56.702 56.100 0.091 0.000 1.047 62 R CB -0.689 29.646 30.300 0.059 0.000 0.955 62 R HN 0.214 nan 8.270 nan 0.000 0.481 63 N N 0.428 119.142 118.700 0.023 0.000 2.389 63 N HA 0.161 4.912 4.740 0.017 0.000 0.260 63 N C -0.424 175.083 175.510 -0.004 0.000 1.191 63 N CA -0.022 53.024 53.050 -0.006 0.000 0.885 63 N CB 0.756 39.227 38.487 -0.028 0.000 1.162 63 N HN 0.042 nan 8.380 nan 0.000 0.512 64 L N 1.070 122.312 121.223 0.031 0.000 2.289 64 L HA 0.465 4.816 4.340 0.017 0.000 0.285 64 L C -0.297 176.603 176.870 0.049 0.000 1.049 64 L CA -0.305 54.569 54.840 0.056 0.000 0.804 64 L CB 1.232 43.372 42.059 0.136 0.000 1.195 64 L HN -0.110 nan 8.230 nan 0.000 0.428 65 I N 2.648 123.240 120.570 0.036 0.000 2.608 65 I HA 0.555 4.735 4.170 0.017 0.000 0.295 65 I C -0.065 176.075 176.117 0.038 0.000 1.049 65 I CA -0.538 60.778 61.300 0.027 0.000 1.063 65 I CB 2.029 40.030 38.000 0.002 0.000 1.248 65 I HN 0.574 nan 8.210 nan 0.000 0.424 66 A N 6.284 129.131 122.820 0.046 0.000 2.318 66 A HA 0.768 5.099 4.320 0.017 0.000 0.317 66 A C -0.859 176.751 177.584 0.044 0.000 1.159 66 A CA -0.493 51.580 52.037 0.060 0.000 0.799 66 A CB 1.239 20.289 19.000 0.083 0.000 1.194 66 A HN 0.390 nan 8.150 nan 0.000 0.479 67 V N 3.714 123.650 119.914 0.037 0.000 2.448 67 V HA 0.454 4.585 4.120 0.017 0.000 0.295 67 V C -0.508 175.630 176.094 0.073 0.000 1.025 67 V CA -0.385 61.933 62.300 0.030 0.000 0.859 67 V CB 1.056 32.865 31.823 -0.023 0.000 0.988 67 V HN 0.787 nan 8.190 nan 0.000 0.431 68 L N 2.922 124.194 121.223 0.082 0.000 2.334 68 L HA 0.849 5.200 4.340 0.017 0.000 0.270 68 L C 1.154 178.088 176.870 0.108 0.000 1.018 68 L CA 0.830 55.737 54.840 0.111 0.000 0.811 68 L CB 1.514 43.633 42.059 0.100 0.000 1.271 68 L HN 0.883 nan 8.230 nan 0.000 0.443 69 G N -0.007 108.869 108.800 0.127 0.000 2.153 69 G HA2 -0.215 3.755 3.960 0.017 0.000 0.252 69 G HA3 -0.215 3.755 3.960 0.017 0.000 0.252 69 G C 0.417 175.410 174.900 0.156 0.000 0.994 69 G CA -0.046 45.129 45.100 0.125 0.000 0.698 69 G HN 0.465 nan 8.290 nan 0.000 0.521 70 E N -1.214 119.115 120.200 0.214 0.000 2.391 70 E HA 0.554 4.914 4.350 0.017 0.000 0.255 70 E C 0.915 177.787 176.600 0.453 0.000 1.187 70 E CA 0.243 56.792 56.400 0.249 0.000 0.941 70 E CB 1.094 30.866 29.700 0.119 0.000 1.010 70 E HN 0.584 nan 8.360 nan 0.000 0.458 71 H N -0.768 118.500 119.070 0.330 0.000 1.813 71 H HA 0.077 4.640 4.556 0.012 0.000 0.130 71 H C -1.032 174.506 175.328 0.349 0.000 1.170 71 H CA 0.126 56.368 56.048 0.324 0.000 1.074 71 H CB 0.248 30.095 29.762 0.141 0.000 0.605 71 H HN 0.357 nan 8.280 nan 0.000 0.260 72 D N 1.641 122.067 120.400 0.044 0.000 2.461 72 D HA 0.165 4.816 4.640 0.017 0.000 0.240 72 D C 0.983 177.231 176.300 -0.086 0.000 1.094 72 D CA -0.310 53.652 54.000 -0.062 0.000 0.868 72 D CB 0.864 41.665 40.800 0.002 0.000 1.062 72 D HN 0.496 nan 8.370 nan 0.000 0.530 73 L N 2.360 123.504 121.223 -0.131 0.000 2.447 73 L HA -0.134 4.216 4.340 0.017 0.000 0.225 73 L C 1.899 178.635 176.870 -0.224 0.000 1.148 73 L CA 0.976 55.672 54.840 -0.240 0.000 0.808 73 L CB -0.489 41.403 42.059 -0.278 0.000 0.928 73 L HN 0.329 nan 8.230 nan 0.000 0.448 74 S N -1.778 113.827 115.700 -0.159 0.000 2.540 74 S HA 0.081 4.561 4.470 0.017 0.000 0.218 74 S C 0.407 174.917 174.600 -0.149 0.000 0.977 74 S CA -0.478 57.638 58.200 -0.140 0.000 0.918 74 S CB 0.132 63.285 63.200 -0.078 0.000 0.806 74 S HN 0.499 nan 8.310 nan 0.000 0.496 75 E N 0.885 120.973 120.200 -0.186 0.000 2.313 75 E HA 0.215 4.576 4.350 0.017 0.000 0.280 75 E C -1.460 175.047 176.600 -0.156 0.000 0.898 75 E CA -0.650 55.670 56.400 -0.133 0.000 0.803 75 E CB 0.811 30.488 29.700 -0.038 0.000 1.286 75 E HN 0.362 nan 8.360 nan 0.000 0.401 76 H N 2.882 121.944 119.070 -0.013 0.000 2.582 76 H HA 0.295 4.846 4.556 -0.008 0.000 0.345 76 H C -0.512 174.805 175.328 -0.019 0.000 1.104 76 H CA 0.247 56.284 56.048 -0.019 0.000 1.390 76 H CB 1.393 31.140 29.762 -0.025 0.000 1.461 76 H HN 0.644 nan 8.280 nan 0.000 0.551 77 D N -0.798 119.672 120.400 0.116 0.000 2.596 77 D HA 0.171 4.822 4.640 0.017 0.000 0.262 77 D C 1.102 177.404 176.300 0.004 0.000 1.210 77 D CA -0.805 53.214 54.000 0.032 0.000 0.873 77 D CB 0.175 40.967 40.800 -0.014 0.000 1.408 77 D HN 0.454 nan 8.370 nan 0.000 0.441 78 G N -0.754 108.027 108.800 -0.032 0.000 2.653 78 G HA2 -0.122 3.848 3.960 0.017 0.000 0.212 78 G HA3 -0.122 3.848 3.960 0.017 0.000 0.212 78 G C 0.335 175.202 174.900 -0.055 0.000 1.138 78 G CA 0.294 45.370 45.100 -0.040 0.000 0.782 78 G HN 0.495 nan 8.290 nan 0.000 0.535 79 D N 0.366 120.713 120.400 -0.089 0.000 2.348 79 D HA 0.032 4.683 4.640 0.017 0.000 0.211 79 D C 0.783 177.079 176.300 -0.006 0.000 0.998 79 D CA 0.229 54.171 54.000 -0.097 0.000 0.873 79 D CB 0.390 41.029 40.800 -0.268 0.000 0.925 79 D HN 0.470 nan 8.370 nan 0.000 0.524 80 E N 1.098 121.306 120.200 0.013 0.000 2.313 80 E HA 0.292 4.653 4.350 0.017 0.000 0.276 80 E C -0.010 176.606 176.600 0.027 0.000 1.031 80 E CA 0.044 56.469 56.400 0.041 0.000 0.857 80 E CB 0.976 30.718 29.700 0.070 0.000 1.040 80 E HN 0.032 nan 8.360 nan 0.000 0.408 81 Q N 1.420 121.240 119.800 0.034 0.000 2.285 81 Q HA 0.353 4.704 4.340 0.017 0.000 0.269 81 Q C -1.262 174.754 176.000 0.027 0.000 1.030 81 Q CA -0.516 55.302 55.803 0.025 0.000 0.788 81 Q CB 2.391 31.148 28.738 0.032 0.000 1.266 81 Q HN 0.365 nan 8.270 nan 0.000 0.438 82 S N 2.099 117.808 115.700 0.015 0.000 2.509 82 S HA 0.655 5.135 4.470 0.017 0.000 0.297 82 S C -0.632 173.981 174.600 0.021 0.000 1.118 82 S CA -0.800 57.409 58.200 0.015 0.000 1.074 82 S CB 0.883 64.083 63.200 -0.000 0.000 1.038 82 S HN 0.339 nan 8.310 nan 0.000 0.498 83 R N 1.811 122.327 120.500 0.028 0.000 2.548 83 R HA 0.323 4.673 4.340 0.017 0.000 0.280 83 R C -0.884 175.439 176.300 0.039 0.000 1.061 83 R CA -0.662 55.461 56.100 0.038 0.000 0.915 83 R CB 1.491 31.811 30.300 0.034 0.000 1.210 83 R HN 0.623 nan 8.270 nan 0.000 0.442 84 R N 0.779 121.305 120.500 0.042 0.000 2.623 84 R HA 0.171 4.522 4.340 0.017 0.000 0.271 84 R C 0.060 176.387 176.300 0.045 0.000 1.043 84 R CA -0.161 55.953 56.100 0.024 0.000 1.083 84 R CB 0.562 30.841 30.300 -0.035 0.000 0.974 84 R HN 0.190 nan 8.270 nan 0.000 0.436 85 V N 3.495 123.438 119.914 0.049 0.000 2.405 85 V HA 0.060 4.191 4.120 0.017 0.000 0.264 85 V C 1.050 177.170 176.094 0.044 0.000 1.048 85 V CA 0.363 62.695 62.300 0.054 0.000 0.966 85 V CB 0.879 32.761 31.823 0.098 0.000 1.015 85 V HN 0.991 nan 8.190 nan 0.000 0.477 86 A N 4.416 127.246 122.820 0.017 0.000 2.123 86 A HA 0.144 4.475 4.320 0.017 0.000 0.214 86 A C 0.826 178.407 177.584 -0.005 0.000 1.152 86 A CA 0.559 52.606 52.037 0.017 0.000 0.728 86 A CB 0.088 19.106 19.000 0.029 0.000 0.814 86 A HN 0.777 nan 8.150 nan 0.000 0.464 87 Q N -1.114 118.675 119.800 -0.019 0.000 2.468 87 Q HA 0.468 4.819 4.340 0.017 0.000 0.263 87 Q C -2.361 173.625 176.000 -0.023 0.000 0.979 87 Q CA -0.397 55.392 55.803 -0.023 0.000 0.932 87 Q CB 2.006 30.734 28.738 -0.016 0.000 1.462 87 Q HN 0.020 nan 8.270 nan 0.000 0.403 88 V N 5.535 125.399 119.914 -0.084 0.000 2.349 88 V HA 0.464 4.594 4.120 0.017 0.000 0.284 88 V C -0.416 175.590 176.094 -0.146 0.000 1.014 88 V CA -0.384 61.804 62.300 -0.185 0.000 0.826 88 V CB 1.279 32.865 31.823 -0.393 0.000 1.009 88 V HN 0.645 nan 8.190 nan 0.000 0.431 89 I N 6.326 126.867 120.570 -0.048 0.000 2.312 89 I HA 0.492 4.673 4.170 0.017 0.000 0.290 89 I C -0.333 175.850 176.117 0.110 0.000 1.008 89 I CA -0.150 61.145 61.300 -0.008 0.000 1.226 89 I CB 1.212 39.172 38.000 -0.065 0.000 1.371 89 I HN 0.396 nan 8.210 nan 0.000 0.468 90 I N 7.795 128.449 120.570 0.140 0.000 2.530 90 I HA 0.404 4.585 4.170 0.017 0.000 0.297 90 I C -2.342 173.956 176.117 0.301 0.000 1.011 90 I CA -2.326 59.080 61.300 0.176 0.000 1.107 90 I CB 2.416 40.433 38.000 0.029 0.000 1.285 90 I HN 0.220 nan 8.210 nan 0.000 0.436 91 P HA 0.084 nan 4.420 nan 0.000 0.268 91 P C 0.177 177.536 177.300 0.098 0.000 1.205 91 P CA 0.111 63.216 63.100 0.008 0.000 0.771 91 P CB 0.631 31.961 31.700 -0.617 0.000 0.858 92 S N 0.830 116.609 115.700 0.131 0.000 2.447 92 S HA -0.113 4.367 4.470 0.017 0.000 0.233 92 S C 1.597 176.233 174.600 0.059 0.000 1.006 92 S CA 1.774 60.036 58.200 0.103 0.000 0.957 92 S CB -0.913 62.349 63.200 0.104 0.000 0.773 92 S HN 0.689 nan 8.310 nan 0.000 0.507 93 T N -1.536 113.012 114.554 -0.010 0.000 3.148 93 T HA 0.089 4.449 4.350 0.017 0.000 0.253 93 T C 0.348 175.096 174.700 0.079 0.000 1.134 93 T CA -0.205 61.884 62.100 -0.017 0.000 1.051 93 T CB -0.481 68.284 68.868 -0.171 0.000 0.959 93 T HN 0.367 nan 8.240 nan 0.000 0.525 94 Y N 1.915 122.203 120.300 -0.020 0.000 2.359 94 Y HA 0.491 5.052 4.550 0.018 0.000 0.330 94 Y C -0.795 175.128 175.900 0.037 0.000 1.143 94 Y CA -1.178 56.940 58.100 0.031 0.000 1.318 94 Y CB 0.858 39.325 38.460 0.012 0.000 1.234 94 Y HN -0.059 nan 8.280 nan 0.000 0.522 95 V N 8.844 128.224 119.914 -0.891 0.000 2.407 95 V HA 0.323 4.453 4.120 0.017 0.000 0.291 95 V C -2.274 173.262 176.094 -0.931 0.000 1.018 95 V CA -2.304 59.608 62.300 -0.647 0.000 0.842 95 V CB 1.365 32.992 31.823 -0.328 0.000 0.996 95 V HN 0.760 nan 8.190 nan 0.000 0.426 96 P HA 0.150 nan 4.420 nan 0.000 0.263 96 P C 1.076 178.310 177.300 -0.110 0.000 1.175 96 P CA 1.672 64.724 63.100 -0.079 0.000 0.761 96 P CB 0.557 32.327 31.700 0.116 0.000 0.794 97 G N 1.468 110.258 108.800 -0.017 0.000 2.225 97 G HA2 -0.222 3.748 3.960 0.017 0.000 0.254 97 G HA3 -0.222 3.748 3.960 0.017 0.000 0.254 97 G C 0.353 175.163 174.900 -0.150 0.000 0.988 97 G CA 0.478 45.540 45.100 -0.062 0.000 0.625 97 G HN 0.831 nan 8.290 nan 0.000 0.527 98 T N -2.648 111.768 114.554 -0.231 0.000 2.949 98 T HA 0.650 5.010 4.350 0.017 0.000 0.287 98 T C 1.507 176.043 174.700 -0.274 0.000 1.034 98 T CA 0.887 62.820 62.100 -0.278 0.000 1.018 98 T CB 1.611 70.312 68.868 -0.278 0.000 1.135 98 T HN 0.827 nan 8.240 nan 0.000 0.532 99 T N -1.583 112.746 114.554 -0.374 0.000 3.014 99 T HA 0.096 4.457 4.350 0.017 0.000 0.263 99 T C 0.793 175.410 174.700 -0.138 0.000 1.078 99 T CA 0.117 61.971 62.100 -0.410 0.000 1.135 99 T CB -0.709 67.564 68.868 -0.992 0.000 0.895 99 T HN 0.669 nan 8.240 nan 0.000 0.480 100 N N 1.238 119.853 118.700 -0.141 0.000 2.479 100 N HA -0.044 4.706 4.740 0.017 0.000 0.257 100 N C -0.641 174.845 175.510 -0.040 0.000 1.232 100 N CA -0.267 52.691 53.050 -0.154 0.000 0.920 100 N CB 0.046 38.379 38.487 -0.257 0.000 1.105 100 N HN 0.366 nan 8.380 nan 0.000 0.444 101 H N 0.407 119.499 119.070 0.037 0.000 2.677 101 H HA -0.171 4.395 4.556 0.017 0.000 0.321 101 H C -0.832 174.448 175.328 -0.080 0.000 1.171 101 H CA 0.387 56.365 56.048 -0.117 0.000 1.139 101 H CB -1.332 28.277 29.762 -0.255 0.000 1.515 101 H HN 0.610 nan 8.280 nan 0.000 0.423 102 D N 1.151 121.588 120.400 0.062 0.000 2.608 102 D HA 0.393 5.043 4.640 0.017 0.000 0.224 102 D C 0.391 176.632 176.300 -0.098 0.000 1.123 102 D CA 0.030 54.053 54.000 0.039 0.000 1.030 102 D CB -0.404 40.514 40.800 0.197 0.000 1.093 102 D HN 0.524 nan 8.370 nan 0.000 0.497 103 I N 0.488 120.903 120.570 -0.260 0.000 2.894 103 I HA 0.682 4.863 4.170 0.017 0.000 0.302 103 I C -1.785 174.266 176.117 -0.109 0.000 1.188 103 I CA -0.774 60.390 61.300 -0.226 0.000 1.014 103 I CB 1.960 39.647 38.000 -0.521 0.000 1.242 103 I HN 0.190 nan 8.210 nan 0.000 0.430 104 A N 5.705 128.562 122.820 0.060 0.000 2.517 104 A HA 0.687 5.018 4.320 0.017 0.000 0.297 104 A C -2.259 175.435 177.584 0.184 0.000 1.050 104 A CA -0.420 51.700 52.037 0.138 0.000 0.694 104 A CB 1.718 20.814 19.000 0.160 0.000 1.277 104 A HN 0.563 nan 8.150 nan 0.000 0.400 105 L N 2.478 123.803 121.223 0.171 0.000 2.305 105 L HA 0.775 5.125 4.340 0.017 0.000 0.284 105 L C -1.617 175.399 176.870 0.242 0.000 1.013 105 L CA -0.524 54.425 54.840 0.182 0.000 0.819 105 L CB 1.035 43.099 42.059 0.008 0.000 1.227 105 L HN 0.547 nan 8.230 nan 0.000 0.417 106 L N 5.330 126.737 121.223 0.307 0.000 2.313 106 L HA 0.571 4.921 4.340 0.017 0.000 0.283 106 L C 0.012 176.965 176.870 0.139 0.000 1.013 106 L CA -0.194 54.771 54.840 0.208 0.000 0.816 106 L CB 1.492 43.646 42.059 0.158 0.000 1.236 106 L HN 0.567 nan 8.230 nan 0.000 0.419 107 R N 3.624 124.040 120.500 -0.140 0.000 2.265 107 R HA 0.597 4.948 4.340 0.017 0.000 0.319 107 R C -1.102 174.994 176.300 -0.340 0.000 1.006 107 R CA -0.611 55.079 56.100 -0.684 0.000 0.880 107 R CB 0.718 30.487 30.300 -0.885 0.000 1.077 107 R HN 0.606 nan 8.270 nan 0.000 0.454 108 L N 4.071 125.092 121.223 -0.336 0.000 2.350 108 L HA 0.148 4.499 4.340 0.017 0.000 0.275 108 L C 1.909 178.702 176.870 -0.129 0.000 1.099 108 L CA -0.501 54.252 54.840 -0.146 0.000 0.808 108 L CB 1.272 43.272 42.059 -0.099 0.000 1.149 108 L HN 0.753 nan 8.230 nan 0.000 0.442 109 H N 1.464 120.464 119.070 -0.116 0.000 2.422 109 H HA -0.072 4.494 4.556 0.017 0.000 0.298 109 H C 0.021 175.296 175.328 -0.088 0.000 1.098 109 H CA 1.205 57.197 56.048 -0.094 0.000 1.315 109 H CB 0.667 30.395 29.762 -0.056 0.000 1.382 109 H HN 0.556 nan 8.280 nan 0.000 0.523 110 Q N 0.468 120.182 119.800 -0.142 0.000 2.315 110 Q HA 0.331 4.681 4.340 0.017 0.000 0.273 110 Q C -2.589 173.354 176.000 -0.094 0.000 1.053 110 Q CA -2.238 53.466 55.803 -0.165 0.000 0.817 110 Q CB 2.721 31.402 28.738 -0.095 0.000 1.326 110 Q HN 0.140 nan 8.270 nan 0.000 0.423 111 P HA -0.003 nan 4.420 nan 0.000 0.267 111 P C -0.400 176.888 177.300 -0.020 0.000 1.200 111 P CA -0.095 62.972 63.100 -0.055 0.000 0.772 111 P CB 0.542 32.215 31.700 -0.044 0.000 0.855 112 V N 0.822 120.738 119.914 0.003 0.000 2.997 112 V HA 0.383 4.513 4.120 0.017 0.000 0.311 112 V C 0.185 176.295 176.094 0.027 0.000 1.066 112 V CA -0.805 61.507 62.300 0.021 0.000 1.039 112 V CB 1.158 33.005 31.823 0.041 0.000 1.081 112 V HN 0.254 nan 8.190 nan 0.000 0.467 113 V N 3.875 123.807 119.914 0.029 0.000 2.406 113 V HA 0.303 4.434 4.120 0.017 0.000 0.272 113 V C 0.347 176.466 176.094 0.042 0.000 1.043 113 V CA -0.455 61.864 62.300 0.031 0.000 0.915 113 V CB 0.881 32.719 31.823 0.025 0.000 0.988 113 V HN 0.725 nan 8.190 nan 0.000 0.466 114 L N 6.070 127.321 121.223 0.045 0.000 2.410 114 L HA 0.455 4.805 4.340 0.017 0.000 0.273 114 L C 0.688 177.585 176.870 0.045 0.000 1.144 114 L CA 0.387 55.258 54.840 0.052 0.000 0.863 114 L CB 0.784 42.877 42.059 0.056 0.000 1.140 114 L HN 0.940 nan 8.230 nan 0.000 0.463 115 T N -2.484 112.099 114.554 0.047 0.000 2.778 115 T HA 0.233 4.594 4.350 0.017 0.000 0.293 115 T C 0.427 175.143 174.700 0.027 0.000 1.144 115 T CA -0.765 61.365 62.100 0.049 0.000 1.010 115 T CB 1.523 70.438 68.868 0.078 0.000 1.325 115 T HN 0.387 nan 8.240 nan 0.000 0.515 116 D N -0.144 120.268 120.400 0.021 0.000 2.265 116 D HA -0.026 4.625 4.640 0.017 0.000 0.208 116 D C 1.184 177.317 176.300 -0.278 0.000 0.977 116 D CA 1.534 55.469 54.000 -0.108 0.000 0.871 116 D CB -0.177 40.548 40.800 -0.125 0.000 0.925 116 D HN 0.679 nan 8.370 nan 0.000 0.485 117 H N -1.800 117.234 119.070 -0.061 0.000 2.652 117 H HA 0.345 4.915 4.556 0.024 0.000 0.274 117 H C -0.416 174.868 175.328 -0.072 0.000 1.021 117 H CA -0.058 55.941 56.048 -0.082 0.000 1.187 117 H CB 1.005 30.733 29.762 -0.057 0.000 1.505 117 H HN -0.177 nan 8.280 nan 0.000 0.530 118 V N 1.611 121.546 119.914 0.035 0.000 2.509 118 V HA 0.348 4.478 4.120 0.017 0.000 0.289 118 V C -0.983 175.134 176.094 0.039 0.000 1.026 118 V CA -0.683 61.640 62.300 0.038 0.000 0.872 118 V CB 1.902 33.767 31.823 0.070 0.000 1.017 118 V HN -0.084 nan 8.190 nan 0.000 0.436 119 V N 6.715 126.654 119.914 0.042 0.000 2.888 119 V HA 0.584 4.715 4.120 0.017 0.000 0.309 119 V C -2.464 173.803 176.094 0.289 0.000 1.114 119 V CA -1.766 60.608 62.300 0.124 0.000 0.940 119 V CB 3.213 35.086 31.823 0.084 0.000 1.021 119 V HN 0.633 nan 8.190 nan 0.000 0.426 120 P HA 0.304 nan 4.420 nan 0.000 0.278 120 P C -0.945 176.548 177.300 0.322 0.000 1.238 120 P CA -0.372 62.908 63.100 0.301 0.000 0.794 120 P CB 1.709 33.525 31.700 0.194 0.000 0.955 121 L N 3.522 124.831 121.223 0.144 0.000 2.375 121 L HA 0.282 4.633 4.340 0.017 0.000 0.271 121 L C -0.370 176.423 176.870 -0.128 0.000 1.107 121 L CA -0.381 54.270 54.840 -0.315 0.000 0.806 121 L CB 0.450 42.110 42.059 -0.665 0.000 1.146 121 L HN 0.435 nan 8.230 nan 0.000 0.447 122 C N 4.755 123.943 119.300 -0.188 0.000 2.637 122 C HA 0.327 4.798 4.460 0.017 0.000 0.418 122 C C 0.272 175.319 174.990 0.096 0.000 1.319 122 C CA -0.738 58.240 59.018 -0.067 0.000 1.949 122 C CB -0.201 27.382 27.740 -0.261 0.000 2.639 122 C HN 0.675 nan 8.230 nan 0.000 0.594 123 L N 7.682 128.995 121.223 0.149 0.000 2.264 123 L HA 0.529 4.879 4.340 0.017 0.000 0.289 123 L C -1.681 175.348 176.870 0.267 0.000 1.044 123 L CA -0.965 53.991 54.840 0.193 0.000 0.807 123 L CB 0.676 42.821 42.059 0.143 0.000 1.192 123 L HN 0.550 nan 8.230 nan 0.000 0.425 124 P HA 0.270 nan 4.420 nan 0.000 0.281 124 P C -1.014 176.423 177.300 0.227 0.000 1.264 124 P CA -0.675 62.637 63.100 0.353 0.000 0.824 124 P CB 1.041 32.978 31.700 0.396 0.000 1.092 125 E N 0.208 120.529 120.200 0.201 0.000 2.390 125 E HA 0.035 4.395 4.350 0.017 0.000 0.261 125 E C 1.366 178.048 176.600 0.135 0.000 1.076 125 E CA -0.224 56.258 56.400 0.137 0.000 0.905 125 E CB 0.848 30.605 29.700 0.094 0.000 0.984 125 E HN 0.396 nan 8.360 nan 0.000 0.427 126 R N 0.972 121.528 120.500 0.093 0.000 2.103 126 R HA -0.210 4.140 4.340 0.017 0.000 0.234 126 R C 2.327 178.641 176.300 0.023 0.000 1.132 126 R CA 2.736 58.871 56.100 0.060 0.000 0.925 126 R CB -0.629 29.703 30.300 0.053 0.000 0.842 126 R HN 0.780 nan 8.270 nan 0.000 0.430 127 T N -1.131 113.440 114.554 0.028 0.000 2.788 127 T HA -0.188 4.172 4.350 0.017 0.000 0.268 127 T C 0.921 175.617 174.700 -0.007 0.000 1.044 127 T CA 0.612 62.712 62.100 -0.000 0.000 1.139 127 T CB -0.617 68.257 68.868 0.009 0.000 0.867 127 T HN 0.238 nan 8.240 nan 0.000 0.454 128 F N 3.230 123.109 119.950 -0.119 0.000 2.602 128 F HA 0.421 4.958 4.527 0.017 0.000 0.367 128 F C -0.014 175.640 175.800 -0.244 0.000 1.126 128 F CA -0.572 57.314 58.000 -0.190 0.000 1.321 128 F CB 0.089 38.968 39.000 -0.201 0.000 1.094 128 F HN 0.160 nan 8.300 nan 0.000 0.594 135 F N 1.159 121.109 119.950 0.001 0.000 2.397 135 F HA 0.764 5.301 4.527 0.018 0.000 0.331 135 F C 0.063 175.875 175.800 0.020 0.000 1.090 135 F CA -0.095 57.919 58.000 0.024 0.000 1.065 135 F CB 2.216 41.251 39.000 0.060 0.000 1.184 135 F HN -0.010 nan 8.300 nan 0.000 0.499 136 S N 1.523 117.344 115.700 0.202 0.000 2.607 136 S HA 0.664 5.145 4.470 0.017 0.000 0.273 136 S C -1.257 173.360 174.600 0.028 0.000 1.148 136 S CA -0.814 57.404 58.200 0.030 0.000 0.833 136 S CB 1.732 64.690 63.200 -0.403 0.000 1.130 136 S HN 0.382 nan 8.310 nan 0.000 0.470 137 L N 2.257 123.516 121.223 0.060 0.000 2.295 137 L HA 0.727 5.077 4.340 0.017 0.000 0.285 137 L C -0.492 176.361 176.870 -0.028 0.000 1.035 137 L CA -0.893 53.979 54.840 0.054 0.000 0.806 137 L CB 1.454 43.562 42.059 0.082 0.000 1.214 137 L HN 0.506 nan 8.230 nan 0.000 0.426 138 V N 0.234 120.163 119.914 0.025 0.000 2.628 138 V HA 0.947 5.077 4.120 0.017 0.000 0.306 138 V C -0.188 175.948 176.094 0.070 0.000 1.045 138 V CA -0.403 61.947 62.300 0.084 0.000 0.905 138 V CB 1.639 33.567 31.823 0.176 0.000 0.997 138 V HN 0.855 nan 8.190 nan 0.000 0.436 139 S N 1.512 117.249 115.700 0.062 0.000 2.596 139 S HA 1.053 5.534 4.470 0.017 0.000 0.270 139 S C -0.212 174.349 174.600 -0.066 0.000 1.155 139 S CA -0.166 58.013 58.200 -0.035 0.000 0.827 139 S CB 1.558 64.700 63.200 -0.097 0.000 1.130 139 S HN 2.507 nan 8.310 nan 0.000 0.467 140 G N -0.493 108.178 108.800 -0.214 0.000 2.320 140 G HA2 0.352 4.322 3.960 0.017 0.000 0.297 140 G HA3 0.352 4.322 3.960 0.017 0.000 0.297 140 G C -1.395 173.333 174.900 -0.286 0.000 1.344 140 G CA -0.774 44.197 45.100 -0.216 0.000 0.851 140 G HN 0.657 nan 8.290 nan 0.000 0.567 141 W N 1.387 122.694 121.300 0.013 0.000 3.194 141 W HA 0.387 5.058 4.660 0.017 0.000 0.408 141 W C 1.155 177.672 176.519 -0.004 0.000 1.072 141 W CA -0.064 57.275 57.345 -0.009 0.000 1.953 141 W CB 0.629 30.075 29.460 -0.023 0.000 1.091 141 W HN 0.821 nan 8.180 nan 0.000 0.699 142 G N 1.202 110.100 108.800 0.164 0.000 2.583 142 G HA2 0.124 4.094 3.960 0.017 0.000 0.275 142 G HA3 0.124 4.094 3.960 0.017 0.000 0.275 142 G C -0.109 174.840 174.900 0.081 0.000 1.342 142 G CA -0.365 44.803 45.100 0.114 0.000 1.030 142 G HN -0.001 nan 8.290 nan 0.000 0.520 143 Q N -0.980 118.857 119.800 0.062 0.000 2.349 143 Q HA 0.187 4.538 4.340 0.017 0.000 0.287 143 Q C 1.276 177.298 176.000 0.037 0.000 1.044 143 Q CA 0.197 56.027 55.803 0.044 0.000 0.918 143 Q CB 0.830 29.590 28.738 0.036 0.000 1.242 143 Q HN 0.392 nan 8.270 nan 0.000 0.405 144 L N 0.995 122.235 121.223 0.028 0.000 2.446 144 L HA 0.204 4.554 4.340 0.017 0.000 0.219 144 L C 0.119 176.999 176.870 0.017 0.000 1.116 144 L CA 0.376 55.228 54.840 0.020 0.000 0.844 144 L CB 0.091 42.158 42.059 0.014 0.000 0.970 144 L HN 0.440 nan 8.230 nan 0.000 0.457 145 L N -1.240 119.993 121.223 0.017 0.000 2.424 145 L HA 0.327 4.678 4.340 0.017 0.000 0.258 145 L C -0.934 175.945 176.870 0.016 0.000 0.995 145 L CA -0.992 53.857 54.840 0.014 0.000 0.821 145 L CB 2.371 44.435 42.059 0.009 0.000 1.383 145 L HN -0.241 nan 8.230 nan 0.000 0.410 146 D N 2.571 122.979 120.400 0.014 0.000 2.434 146 D HA 0.248 4.899 4.640 0.017 0.000 0.252 146 D C 0.097 176.403 176.300 0.011 0.000 1.185 146 D CA 0.833 54.840 54.000 0.013 0.000 0.886 146 D CB 0.380 41.186 40.800 0.010 0.000 1.148 146 D HN 0.445 nan 8.370 nan 0.000 0.483 150 A N -0.564 122.264 122.820 0.013 0.000 2.252 150 A HA 0.849 5.180 4.320 0.017 0.000 0.305 150 A C 0.975 178.574 177.584 0.025 0.000 1.097 150 A CA 0.676 52.722 52.037 0.015 0.000 0.849 150 A CB 0.346 19.352 19.000 0.010 0.000 1.142 150 A HN 1.949 nan 8.150 nan 0.000 0.499 151 T N -1.341 113.231 114.554 0.031 0.000 2.788 151 T HA 0.625 4.985 4.350 0.017 0.000 0.280 151 T C 0.258 174.995 174.700 0.062 0.000 0.984 151 T CA -0.000 62.132 62.100 0.054 0.000 0.972 151 T CB 0.856 69.762 68.868 0.064 0.000 1.039 151 T HN 1.487 nan 8.240 nan 0.000 0.530 152 A N 0.547 123.428 122.820 0.102 0.000 2.306 152 A HA 0.644 4.974 4.320 0.017 0.000 0.314 152 A C 1.140 178.826 177.584 0.170 0.000 1.164 152 A CA -0.957 51.144 52.037 0.107 0.000 0.822 152 A CB 0.245 19.293 19.000 0.081 0.000 1.130 152 A HN 0.926 nan 8.150 nan 0.000 0.496 153 L N 0.437 121.720 121.223 0.101 0.000 2.162 153 L HA 0.078 4.428 4.340 0.017 0.000 0.205 153 L C 0.717 177.668 176.870 0.136 0.000 1.086 153 L CA 0.945 55.830 54.840 0.074 0.000 0.778 153 L CB -0.032 42.031 42.059 0.007 0.000 0.928 153 L HN 0.719 nan 8.230 nan 0.000 0.446 154 E N 0.820 121.063 120.200 0.071 0.000 2.179 154 E HA 0.252 4.612 4.350 0.017 0.000 0.275 154 E C -0.924 175.589 176.600 -0.145 0.000 0.945 154 E CA -1.004 55.354 56.400 -0.070 0.000 0.792 154 E CB 2.420 32.013 29.700 -0.179 0.000 1.125 154 E HN -0.116 nan 8.360 nan 0.000 0.397 155 L N 3.771 124.787 121.223 -0.345 0.000 2.640 155 L HA -0.044 4.307 4.340 0.017 0.000 0.280 155 L C -0.755 175.872 176.870 -0.405 0.000 1.229 155 L CA 1.054 55.426 54.840 -0.780 0.000 0.919 155 L CB 0.015 41.659 42.059 -0.692 0.000 1.168 155 L HN 0.513 nan 8.230 nan 0.000 0.496 156 M N 5.691 125.063 119.600 -0.381 0.000 2.578 156 M HA 0.542 5.032 4.480 0.017 0.000 0.321 156 M C -0.614 175.586 176.300 -0.167 0.000 1.182 156 M CA -0.609 54.576 55.300 -0.192 0.000 0.965 156 M CB 1.481 34.011 32.600 -0.118 0.000 1.694 156 M HN 0.446 nan 8.290 nan 0.000 0.461 157 V N 3.161 123.019 119.914 -0.094 0.000 2.925 157 V HA 0.813 4.943 4.120 0.017 0.000 0.311 157 V C -2.073 174.018 176.094 -0.006 0.000 1.104 157 V CA -0.756 61.509 62.300 -0.058 0.000 0.954 157 V CB 2.855 34.632 31.823 -0.077 0.000 1.022 157 V HN 0.802 nan 8.190 nan 0.000 0.427 158 L N 4.764 126.009 121.223 0.037 0.000 2.455 158 L HA 0.574 4.925 4.340 0.017 0.000 0.264 158 L C -0.761 176.185 176.870 0.127 0.000 0.968 158 L CA -0.123 54.767 54.840 0.084 0.000 0.827 158 L CB 2.249 44.377 42.059 0.116 0.000 1.317 158 L HN 0.765 nan 8.230 nan 0.000 0.407 159 N N 3.466 122.259 118.700 0.155 0.000 2.439 159 N HA 0.563 5.314 4.740 0.017 0.000 0.249 159 N C -1.109 174.638 175.510 0.395 0.000 1.003 159 N CA -0.443 52.736 53.050 0.214 0.000 0.942 159 N CB 1.065 39.613 38.487 0.101 0.000 1.115 159 N HN 0.536 nan 8.380 nan 0.000 0.505 160 V N 2.208 122.347 119.914 0.375 0.000 2.628 160 V HA 0.720 4.850 4.120 0.017 0.000 0.306 160 V C -2.572 173.631 176.094 0.181 0.000 1.045 160 V CA -2.306 60.196 62.300 0.336 0.000 0.905 160 V CB 1.766 33.730 31.823 0.235 0.000 0.997 160 V HN 0.492 nan 8.190 nan 0.000 0.436 161 P HA 0.391 nan 4.420 nan 0.000 0.284 161 P C -0.946 176.195 177.300 -0.266 0.000 1.253 161 P CA -0.508 62.270 63.100 -0.537 0.000 0.800 161 P CB 1.574 32.831 31.700 -0.737 0.000 0.961 162 R N 2.383 122.735 120.500 -0.246 0.000 2.457 162 R HA 0.562 4.913 4.340 0.017 0.000 0.284 162 R C -0.935 175.236 176.300 -0.215 0.000 1.024 162 R CA -0.556 55.459 56.100 -0.142 0.000 1.025 162 R CB 0.330 30.528 30.300 -0.171 0.000 1.063 162 R HN 0.352 nan 8.270 nan 0.000 0.493 163 L N 3.695 124.805 121.223 -0.188 0.000 2.381 163 L HA 0.444 4.795 4.340 0.017 0.000 0.268 163 L C -0.148 176.615 176.870 -0.177 0.000 0.997 163 L CA -0.439 54.252 54.840 -0.248 0.000 0.818 163 L CB 1.994 43.793 42.059 -0.433 0.000 1.310 163 L HN 0.661 nan 8.230 nan 0.000 0.416 164 M N 0.903 120.400 119.600 -0.171 0.000 2.243 164 M HA 0.128 4.619 4.480 0.017 0.000 0.341 164 M C 1.232 177.465 176.300 -0.112 0.000 1.130 164 M CA -0.040 55.182 55.300 -0.130 0.000 1.162 164 M CB 0.873 33.400 32.600 -0.122 0.000 1.497 164 M HN 0.744 nan 8.290 nan 0.000 0.456 165 T N 0.227 114.738 114.554 -0.070 0.000 2.720 165 T HA -0.229 4.131 4.350 0.017 0.000 0.268 165 T C 1.600 176.267 174.700 -0.055 0.000 1.037 165 T CA 1.646 63.716 62.100 -0.050 0.000 1.144 165 T CB -0.204 68.654 68.868 -0.018 0.000 0.864 165 T HN 0.708 nan 8.240 nan 0.000 0.444 166 Q N 0.671 120.438 119.800 -0.056 0.000 2.061 166 Q HA -0.207 4.143 4.340 0.017 0.000 0.204 166 Q C 1.823 177.790 176.000 -0.055 0.000 0.984 166 Q CA 1.804 57.580 55.803 -0.046 0.000 0.846 166 Q CB -0.115 28.596 28.738 -0.046 0.000 0.902 166 Q HN 0.457 nan 8.270 nan 0.000 0.421 167 D N -0.137 120.211 120.400 -0.086 0.000 2.144 167 D HA -0.153 4.497 4.640 0.017 0.000 0.200 167 D C 2.002 178.222 176.300 -0.133 0.000 0.978 167 D CA 1.044 54.981 54.000 -0.105 0.000 0.833 167 D CB -0.444 40.270 40.800 -0.144 0.000 0.961 167 D HN 0.355 nan 8.370 nan 0.000 0.470 168 c N 1.048 119.537 118.600 -0.183 0.000 2.413 168 c HA -0.059 4.521 4.570 0.017 0.000 0.277 168 c C 1.354 175.432 174.090 -0.021 0.000 1.228 168 c CA -0.095 56.107 56.329 -0.212 0.000 1.731 168 c CB -1.032 41.363 42.510 -0.193 0.000 2.042 168 c HN 0.164 nan 8.230 nan 0.000 0.468 169 L N 2.416 123.637 121.223 -0.004 0.000 2.514 169 L HA 0.183 4.533 4.340 0.017 0.000 0.280 169 L C -1.010 175.882 176.870 0.037 0.000 1.223 169 L CA -0.896 53.965 54.840 0.036 0.000 0.864 169 L CB -0.748 41.327 42.059 0.027 0.000 1.118 169 L HN 0.401 nan 8.230 nan 0.000 0.494 176 I N 1.908 122.594 120.570 0.194 0.000 2.281 176 I HA 0.098 4.278 4.170 0.017 0.000 0.293 176 I C 1.482 177.673 176.117 0.123 0.000 1.085 176 I CA -0.172 61.255 61.300 0.213 0.000 1.257 176 I CB 0.413 38.498 38.000 0.140 0.000 1.430 176 I HN 0.536 nan 8.210 nan 0.000 0.489 177 T N 1.909 116.538 114.554 0.126 0.000 2.771 177 T HA 0.105 4.465 4.350 0.017 0.000 0.290 177 T C 1.214 175.918 174.700 0.006 0.000 1.005 177 T CA -0.560 61.581 62.100 0.068 0.000 0.944 177 T CB 0.876 69.810 68.868 0.110 0.000 1.147 177 T HN 0.665 nan 8.240 nan 0.000 0.534 178 E N -0.254 119.867 120.200 -0.131 0.000 2.511 178 E HA -0.102 4.258 4.350 0.017 0.000 0.196 178 E C 0.222 176.595 176.600 -0.379 0.000 1.066 178 E CA 0.692 56.925 56.400 -0.277 0.000 0.871 178 E CB -0.360 29.096 29.700 -0.408 0.000 0.863 178 E HN 0.823 nan 8.360 nan 0.000 0.520 179 Y N 0.512 120.826 120.300 0.024 0.000 2.571 179 Y HA 0.412 4.972 4.550 0.017 0.000 0.275 179 Y C 0.825 176.800 175.900 0.125 0.000 1.179 179 Y CA -0.019 58.107 58.100 0.043 0.000 1.242 179 Y CB 0.250 38.693 38.460 -0.029 0.000 1.126 179 Y HN -0.059 nan 8.280 nan 0.000 0.524 180 M N -0.510 119.207 119.600 0.195 0.000 2.744 180 M HA 0.589 5.080 4.480 0.017 0.000 0.283 180 M C -1.648 174.774 176.300 0.202 0.000 1.275 180 M CA -1.071 54.327 55.300 0.163 0.000 0.796 180 M CB 3.258 35.960 32.600 0.169 0.000 1.739 180 M HN -0.051 nan 8.290 nan 0.000 0.454 181 F N -1.339 118.618 119.950 0.012 0.000 2.704 181 F HA 0.623 5.160 4.527 0.017 0.000 0.312 181 F C -1.920 173.858 175.800 -0.037 0.000 1.108 181 F CA -1.621 56.352 58.000 -0.045 0.000 1.005 181 F CB 0.101 39.053 39.000 -0.080 0.000 1.277 181 F HN 0.586 nan 8.300 nan 0.000 0.445 182 c N 2.619 121.293 118.600 0.125 0.000 2.382 182 c HA 0.962 5.542 4.570 0.017 0.000 0.363 182 c C 0.351 174.548 174.090 0.178 0.000 1.213 182 c CA 0.189 56.532 56.329 0.024 0.000 2.363 182 c CB 0.618 43.056 42.510 -0.119 0.000 2.397 182 c HN 1.255 nan 8.230 nan 0.000 0.573 183 A N 1.642 124.599 122.820 0.229 0.000 2.579 183 A HA 0.603 4.933 4.320 0.017 0.000 0.288 183 A C -1.350 176.430 177.584 0.326 0.000 1.079 183 A CA -0.433 51.750 52.037 0.244 0.000 0.889 183 A CB 0.064 19.227 19.000 0.272 0.000 1.439 183 A HN 0.730 nan 8.150 nan 0.000 0.399 184 Y N 1.077 121.498 120.300 0.203 0.000 2.320 184 Y HA 0.434 4.994 4.550 0.017 0.000 0.324 184 Y C 1.611 177.307 175.900 -0.340 0.000 1.190 184 Y CA 0.161 58.289 58.100 0.046 0.000 1.215 184 Y CB 1.663 40.163 38.460 0.066 0.000 1.221 184 Y HN 0.700 nan 8.280 nan 0.000 0.486 185 S N -1.574 113.915 115.700 -0.351 0.000 2.540 185 S HA -0.028 4.452 4.470 0.017 0.000 0.218 185 S C 0.505 174.997 174.600 -0.179 0.000 0.977 185 S CA 0.122 58.013 58.200 -0.516 0.000 0.918 185 S CB -0.365 62.420 63.200 -0.691 0.000 0.806 185 S HN 0.758 nan 8.310 nan 0.000 0.496 186 D N 1.348 121.723 120.400 -0.042 0.000 2.340 186 D HA 0.246 4.896 4.640 0.017 0.000 0.220 186 D C 1.121 177.408 176.300 -0.022 0.000 1.039 186 D CA 0.392 54.382 54.000 -0.017 0.000 0.866 186 D CB -0.800 40.011 40.800 0.018 0.000 0.913 186 D HN 0.504 nan 8.370 nan 0.000 0.523 187 G N 1.124 109.910 108.800 -0.024 0.000 2.473 187 G HA2 -0.296 3.674 3.960 0.017 0.000 0.289 187 G HA3 -0.296 3.674 3.960 0.017 0.000 0.289 187 G C -0.285 174.608 174.900 -0.011 0.000 1.084 187 G CA -0.315 44.778 45.100 -0.012 0.000 1.215 187 G HN 0.381 nan 8.290 nan 0.000 0.527 188 K N 0.641 121.034 120.400 -0.011 0.000 2.511 188 K HA 0.358 4.688 4.320 0.017 0.000 0.280 188 K C 0.225 176.954 176.600 0.214 0.000 1.008 188 K CA 0.848 57.171 56.287 0.060 0.000 1.050 188 K CB 0.532 32.997 32.500 -0.058 0.000 0.889 188 K HN 0.555 nan 8.250 nan 0.000 0.484 189 D N 0.173 120.681 120.400 0.179 0.000 2.807 189 D HA 0.057 4.707 4.640 0.017 0.000 0.279 189 D C -1.038 175.357 176.300 0.158 0.000 1.247 189 D CA -0.370 53.748 54.000 0.197 0.000 0.749 189 D CB 0.714 41.595 40.800 0.134 0.000 1.264 189 D HN 0.378 nan 8.370 nan 0.000 0.421 190 S N -0.149 115.657 115.700 0.176 0.000 2.686 190 S HA 0.788 5.268 4.470 0.017 0.000 0.270 190 S C 0.043 174.687 174.600 0.073 0.000 1.194 190 S CA -0.466 57.819 58.200 0.141 0.000 0.990 190 S CB 1.395 64.719 63.200 0.207 0.000 1.029 190 S HN 0.780 nan 8.310 nan 0.000 0.560 191 c N -0.813 117.826 118.600 0.064 0.000 3.340 191 c HA 0.545 5.125 4.570 0.017 0.000 0.333 191 c C 1.686 175.811 174.090 0.059 0.000 1.464 191 c CA -0.565 55.792 56.329 0.046 0.000 1.337 191 c CB 1.061 43.598 42.510 0.046 0.000 1.740 191 c HN 1.195 nan 8.230 nan 0.000 0.450 192 K N 0.908 121.342 120.400 0.057 0.000 2.049 192 K HA -0.199 4.132 4.320 0.017 0.000 0.219 192 K C 1.555 178.211 176.600 0.093 0.000 1.056 192 K CA 2.692 59.028 56.287 0.081 0.000 0.946 192 K CB -0.834 31.703 32.500 0.062 0.000 0.723 192 K HN 0.898 nan 8.250 nan 0.000 0.453 193 G N 0.196 109.042 108.800 0.077 0.000 2.498 193 G HA2 -0.191 3.779 3.960 0.017 0.000 0.219 193 G HA3 -0.191 3.779 3.960 0.017 0.000 0.219 193 G C 0.783 175.747 174.900 0.106 0.000 1.119 193 G CA 0.893 46.043 45.100 0.083 0.000 0.766 193 G HN 0.427 nan 8.290 nan 0.000 0.552 194 D N 0.496 120.959 120.400 0.105 0.000 2.349 194 D HA 0.049 4.699 4.640 0.017 0.000 0.215 194 D C 1.033 177.404 176.300 0.118 0.000 1.016 194 D CA 0.106 54.176 54.000 0.116 0.000 0.870 194 D CB 0.160 41.025 40.800 0.109 0.000 0.917 194 D HN 0.089 nan 8.370 nan 0.000 0.524 195 S N -0.168 115.596 115.700 0.108 0.000 2.642 195 S HA 0.204 4.685 4.470 0.017 0.000 0.308 195 S C 1.618 176.243 174.600 0.042 0.000 1.255 195 S CA 0.865 59.128 58.200 0.104 0.000 1.057 195 S CB 0.750 64.009 63.200 0.098 0.000 0.785 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.335 111.177 108.800 0.070 0.000 2.253 196 G HA2 -0.204 3.767 3.960 0.017 0.000 0.251 196 G HA3 -0.204 3.767 3.960 0.017 0.000 0.251 196 G C 0.470 175.457 174.900 0.144 0.000 0.998 196 G CA 0.012 45.159 45.100 0.078 0.000 0.621 196 G HN 1.187 nan 8.290 nan 0.000 0.524 197 G N 1.375 110.271 108.800 0.160 0.000 2.664 197 G HA2 0.502 4.472 3.960 0.017 0.000 0.242 197 G HA3 0.502 4.472 3.960 0.017 0.000 0.242 197 G C -1.529 173.501 174.900 0.217 0.000 1.225 197 G CA 0.097 45.307 45.100 0.182 0.000 0.849 197 G HN 0.422 nan 8.290 nan 0.000 0.581 198 P HA 0.103 nan 4.420 nan 0.000 0.277 198 P C -0.873 176.567 177.300 0.234 0.000 1.240 198 P CA -0.132 63.098 63.100 0.216 0.000 0.798 198 P CB 1.176 32.985 31.700 0.182 0.000 0.979 199 H N 1.632 120.781 119.070 0.132 0.000 2.791 199 H HA 0.511 5.078 4.556 0.018 0.000 0.272 199 H C -1.383 174.023 175.328 0.130 0.000 1.188 199 H CA -0.607 55.487 56.048 0.076 0.000 1.436 199 H CB 0.404 30.159 29.762 -0.011 0.000 1.467 199 H HN 0.408 nan 8.280 nan 0.000 0.500 200 A N 4.160 127.005 122.820 0.041 0.000 2.290 200 A HA 0.488 4.819 4.320 0.017 0.000 0.310 200 A C -0.051 177.741 177.584 0.347 0.000 1.202 200 A CA -0.486 51.660 52.037 0.182 0.000 0.837 200 A CB 0.514 19.584 19.000 0.117 0.000 1.139 200 A HN 0.632 nan 8.150 nan 0.000 0.509 201 T N 2.155 116.917 114.554 0.346 0.000 2.794 201 T HA 0.381 4.741 4.350 0.017 0.000 0.280 201 T C -0.583 174.206 174.700 0.148 0.000 0.987 201 T CA -0.018 62.221 62.100 0.231 0.000 0.993 201 T CB 0.526 69.464 68.868 0.117 0.000 0.939 201 T HN 0.661 nan 8.240 nan 0.000 0.449 202 H N 2.306 121.110 119.070 -0.443 0.000 2.604 202 H HA 0.451 5.018 4.556 0.018 0.000 0.306 202 H C -1.621 173.565 175.328 -0.237 0.000 1.075 202 H CA -0.913 54.576 56.048 -0.931 0.000 1.357 202 H CB 0.132 28.910 29.762 -1.638 0.000 1.426 202 H HN 0.607 nan 8.280 nan 0.000 0.470 203 Y N 4.893 125.025 120.300 -0.279 0.000 2.315 203 Y HA 0.257 4.817 4.550 0.017 0.000 0.324 203 Y C -0.221 175.591 175.900 -0.147 0.000 1.062 203 Y CA -1.047 56.948 58.100 -0.174 0.000 1.159 203 Y CB 0.612 39.096 38.460 0.040 0.000 1.145 203 Y HN 0.873 nan 8.280 nan 0.000 0.442 204 R N 4.433 124.463 120.500 -0.785 0.000 3.158 204 R HA -0.234 4.116 4.340 0.017 0.000 0.244 204 R C 1.035 177.163 176.300 -0.286 0.000 0.900 204 R CA 1.198 56.951 56.100 -0.578 0.000 0.618 204 R CB -1.701 28.192 30.300 -0.679 0.000 1.061 204 R HN 1.423 nan 8.270 nan 0.000 0.471 205 G N -1.419 107.203 108.800 -0.295 0.000 2.234 205 G HA2 -0.334 3.636 3.960 0.017 0.000 0.260 205 G HA3 -0.334 3.636 3.960 0.017 0.000 0.260 205 G C 0.192 175.188 174.900 0.160 0.000 0.987 205 G CA 0.619 45.725 45.100 0.009 0.000 0.625 205 G HN 0.480 nan 8.290 nan 0.000 0.532 206 T N -0.084 114.531 114.554 0.102 0.000 2.861 206 T HA 0.538 4.899 4.350 0.017 0.000 0.287 206 T C -0.857 173.876 174.700 0.055 0.000 1.003 206 T CA -0.448 61.709 62.100 0.096 0.000 0.977 206 T CB 1.481 70.333 68.868 -0.027 0.000 0.996 206 T HN 0.313 nan 8.240 nan 0.000 0.448 207 W N 2.145 123.414 121.300 -0.052 0.000 2.438 207 W HA 0.640 5.312 4.660 0.021 0.000 0.324 207 W C -0.668 175.593 176.519 -0.430 0.000 1.119 207 W CA -0.392 56.900 57.345 -0.089 0.000 1.221 207 W CB 0.651 29.976 29.460 -0.224 0.000 1.253 207 W HN 0.580 nan 8.180 nan 0.000 0.555 208 Y N 1.824 122.230 120.300 0.177 0.000 2.570 208 Y HA 0.489 5.050 4.550 0.018 0.000 0.345 208 Y C -0.522 175.412 175.900 0.056 0.000 1.014 208 Y CA -1.550 56.610 58.100 0.099 0.000 1.063 208 Y CB 1.141 39.708 38.460 0.178 0.000 1.272 208 Y HN 0.098 nan 8.280 nan 0.000 0.477 209 L N 1.926 123.275 121.223 0.211 0.000 2.261 209 L HA 0.374 4.724 4.340 0.017 0.000 0.289 209 L C 0.716 177.723 176.870 0.227 0.000 1.059 209 L CA 0.416 55.358 54.840 0.170 0.000 0.816 209 L CB 0.331 42.469 42.059 0.132 0.000 1.191 209 L HN 0.889 nan 8.230 nan 0.000 0.431 210 T N 0.556 115.277 114.554 0.279 0.000 2.969 210 T HA 0.569 4.929 4.350 0.017 0.000 0.250 210 T C 0.618 175.528 174.700 0.350 0.000 1.021 210 T CA 0.254 62.506 62.100 0.253 0.000 1.003 210 T CB 0.337 69.316 68.868 0.184 0.000 1.040 210 T HN 0.687 nan 8.240 nan 0.000 0.492 211 G N 0.443 109.484 108.800 0.401 0.000 2.682 211 G HA2 0.676 4.646 3.960 0.017 0.000 0.290 211 G HA3 0.676 4.646 3.960 0.017 0.000 0.290 211 G C -2.027 173.062 174.900 0.315 0.000 1.425 211 G CA -1.022 44.279 45.100 0.335 0.000 0.807 211 G HN 0.336 nan 8.290 nan 0.000 0.482 212 I N 0.400 121.139 120.570 0.281 0.000 2.533 212 I HA 0.293 4.473 4.170 0.017 0.000 0.290 212 I C -0.094 176.204 176.117 0.301 0.000 1.056 212 I CA -1.144 60.319 61.300 0.272 0.000 1.057 212 I CB 2.412 40.520 38.000 0.179 0.000 1.240 212 I HN 0.170 nan 8.210 nan 0.000 0.423 213 V N 4.683 124.785 119.914 0.312 0.000 2.493 213 V HA -0.007 4.124 4.120 0.017 0.000 0.292 213 V C 0.815 176.937 176.094 0.046 0.000 1.016 213 V CA 0.771 63.141 62.300 0.117 0.000 1.097 213 V CB 0.777 32.705 31.823 0.175 0.000 0.947 213 V HN 0.984 nan 8.190 nan 0.000 0.479 214 S N 4.938 120.570 115.700 -0.114 0.000 3.334 214 S HA 0.349 4.829 4.470 0.017 0.000 0.224 214 S C 0.041 174.723 174.600 0.137 0.000 0.959 214 S CA 0.081 58.347 58.200 0.110 0.000 0.815 214 S CB 0.520 63.820 63.200 0.167 0.000 0.861 214 S HN 0.883 nan 8.310 nan 0.000 0.596 215 W N 0.008 121.167 121.300 -0.234 0.000 2.871 215 W HA 0.624 5.294 4.660 0.017 0.000 0.416 215 W C -0.432 175.970 176.519 -0.194 0.000 1.108 215 W CA -0.354 56.865 57.345 -0.211 0.000 1.179 215 W CB 0.256 29.596 29.460 -0.200 0.000 1.479 215 W HN 0.731 nan 8.180 nan 0.000 0.598 216 G N 0.403 109.226 108.800 0.039 0.000 2.339 216 G HA2 0.326 4.297 3.960 0.017 0.000 0.302 216 G HA3 0.326 4.297 3.960 0.017 0.000 0.302 216 G C -1.792 173.117 174.900 0.014 0.000 1.425 216 G CA -0.782 44.188 45.100 -0.216 0.000 0.899 216 G HN 0.639 nan 8.290 nan 0.000 0.619 220 c N 1.309 119.908 118.600 -0.003 0.000 3.074 220 c HA 0.794 5.375 4.570 0.017 0.000 0.224 220 c C -0.065 174.035 174.090 0.017 0.000 1.988 220 c CA -0.151 56.183 56.329 0.009 0.000 1.470 220 c CB -0.934 41.587 42.510 0.017 0.000 2.762 220 c HN 0.795 nan 8.230 nan 0.000 0.502 221 T N -0.090 114.477 114.554 0.023 0.000 3.128 221 T HA 0.199 4.560 4.350 0.017 0.000 0.363 221 T C -0.541 174.186 174.700 0.045 0.000 1.610 221 T CA -0.465 61.665 62.100 0.050 0.000 1.126 221 T CB 1.271 70.185 68.868 0.077 0.000 1.416 221 T HN -0.084 nan 8.240 nan 0.000 0.480 222 V N 2.509 122.440 119.914 0.028 0.000 2.585 222 V HA 0.423 4.553 4.120 0.017 0.000 0.296 222 V C 1.536 177.577 176.094 -0.088 0.000 1.035 222 V CA 1.778 64.058 62.300 -0.032 0.000 1.084 222 V CB 0.564 32.375 31.823 -0.019 0.000 0.953 222 V HN 1.435 nan 8.190 nan 0.000 0.483 223 G N 3.634 112.299 108.800 -0.225 0.000 2.136 223 G HA2 -0.181 3.789 3.960 0.017 0.000 0.242 223 G HA3 -0.181 3.789 3.960 0.017 0.000 0.242 223 G C 0.008 174.470 174.900 -0.730 0.000 0.989 223 G CA 0.088 44.948 45.100 -0.400 0.000 0.682 223 G HN 0.796 nan 8.290 nan 0.000 0.522 224 H N -1.575 117.334 119.070 -0.269 0.000 2.961 224 H HA 0.664 5.231 4.556 0.017 0.000 0.371 224 H C -0.837 174.232 175.328 -0.433 0.000 1.190 224 H CA -0.704 55.209 56.048 -0.224 0.000 1.138 224 H CB 1.538 31.245 29.762 -0.092 0.000 1.816 224 H HN 0.065 nan 8.280 nan 0.000 0.551 225 F N -0.497 119.492 119.950 0.066 0.000 2.575 225 F HA 0.504 5.041 4.527 0.017 0.000 0.330 225 F C 1.198 176.933 175.800 -0.107 0.000 1.056 225 F CA -0.716 57.282 58.000 -0.002 0.000 0.964 225 F CB 1.434 40.419 39.000 -0.025 0.000 1.258 225 F HN 0.556 nan 8.300 nan 0.000 0.484 226 G N 0.334 109.202 108.800 0.114 0.000 2.476 226 G HA2 0.510 4.480 3.960 0.017 0.000 0.269 226 G HA3 0.510 4.480 3.960 0.017 0.000 0.269 226 G C -1.401 173.267 174.900 -0.385 0.000 1.195 226 G CA -0.424 44.574 45.100 -0.170 0.000 0.843 226 G HN 0.445 nan 8.290 nan 0.000 0.545 227 V N 1.547 120.951 119.914 -0.850 0.000 2.448 227 V HA 0.451 4.582 4.120 0.017 0.000 0.295 227 V C -1.071 174.417 176.094 -1.010 0.000 1.025 227 V CA -0.730 61.016 62.300 -0.923 0.000 0.859 227 V CB 0.935 31.876 31.823 -1.469 0.000 0.988 227 V HN 0.632 nan 8.190 nan 0.000 0.431 228 Y N 0.748 120.635 120.300 -0.688 0.000 2.509 228 Y HA 0.530 5.090 4.550 0.017 0.000 0.341 228 Y C 0.884 176.502 175.900 -0.470 0.000 1.038 228 Y CA -0.950 56.783 58.100 -0.612 0.000 1.089 228 Y CB 1.634 39.539 38.460 -0.926 0.000 1.241 228 Y HN 0.527 nan 8.280 nan 0.000 0.468 229 T N 2.684 117.230 114.554 -0.014 0.000 2.870 229 T HA 0.109 4.470 4.350 0.017 0.000 0.300 229 T C 0.293 175.139 174.700 0.244 0.000 0.989 229 T CA -0.434 61.748 62.100 0.135 0.000 1.139 229 T CB 0.072 69.023 68.868 0.138 0.000 0.920 229 T HN 0.411 nan 8.240 nan 0.000 0.537 230 R N 3.845 124.571 120.500 0.376 0.000 2.429 230 R HA 0.187 4.537 4.340 0.017 0.000 0.302 230 R C 1.018 177.575 176.300 0.429 0.000 1.268 230 R CA -0.256 56.121 56.100 0.461 0.000 1.090 230 R CB -0.357 30.156 30.300 0.355 0.000 1.102 230 R HN 0.530 nan 8.270 nan 0.000 0.522 231 V N 2.430 122.589 119.914 0.409 0.000 2.453 231 V HA -0.326 3.804 4.120 0.017 0.000 0.252 231 V C 2.271 178.565 176.094 0.333 0.000 1.068 231 V CA 2.286 64.836 62.300 0.417 0.000 1.070 231 V CB -0.469 31.539 31.823 0.308 0.000 0.664 231 V HN 0.870 nan 8.190 nan 0.000 0.461 232 S N -0.274 115.545 115.700 0.197 0.000 2.400 232 S HA -0.288 4.192 4.470 0.017 0.000 0.232 232 S C 1.765 176.419 174.600 0.089 0.000 1.025 232 S CA 1.278 59.545 58.200 0.111 0.000 0.993 232 S CB -0.455 62.755 63.200 0.018 0.000 0.808 232 S HN 0.643 nan 8.310 nan 0.000 0.478 233 Q N -0.182 119.633 119.800 0.025 0.000 2.488 233 Q HA 0.055 4.405 4.340 0.017 0.000 0.211 233 Q C 0.365 176.232 176.000 -0.223 0.000 0.967 233 Q CA 0.827 56.560 55.803 -0.117 0.000 0.926 233 Q CB -0.217 28.401 28.738 -0.201 0.000 0.992 233 Q HN 0.868 nan 8.270 nan 0.000 0.506 234 Y N -1.278 119.193 120.300 0.285 0.000 2.500 234 Y HA 0.112 4.673 4.550 0.018 0.000 0.246 234 Y C 1.734 177.841 175.900 0.344 0.000 1.146 234 Y CA -0.519 57.784 58.100 0.339 0.000 1.230 234 Y CB 0.353 38.944 38.460 0.218 0.000 1.214 234 Y HN -0.051 nan 8.280 nan 0.000 0.526 235 I N 0.489 121.261 120.570 0.336 0.000 2.118 235 I HA -0.291 3.889 4.170 0.017 0.000 0.241 235 I C 1.794 178.045 176.117 0.222 0.000 1.070 235 I CA 1.688 63.136 61.300 0.245 0.000 1.327 235 I CB -1.148 36.954 38.000 0.170 0.000 1.034 235 I HN 0.231 nan 8.210 nan 0.000 0.405 236 E N -0.210 120.122 120.200 0.220 0.000 2.077 236 E HA -0.252 4.108 4.350 0.017 0.000 0.193 236 E C 1.940 178.674 176.600 0.223 0.000 0.989 236 E CA 1.341 57.844 56.400 0.172 0.000 0.800 236 E CB -0.541 29.241 29.700 0.137 0.000 0.746 236 E HN 0.567 nan 8.360 nan 0.000 0.452 237 W N 1.087 122.485 121.300 0.164 0.000 2.335 237 W HA -0.164 4.506 4.660 0.017 0.000 0.311 237 W C 1.590 178.159 176.519 0.084 0.000 1.213 237 W CA 1.586 59.043 57.345 0.187 0.000 1.274 237 W CB -0.290 29.431 29.460 0.435 0.000 1.148 237 W HN 0.022 nan 8.180 nan 0.000 0.498 238 L N -0.005 121.351 121.223 0.222 0.000 2.005 238 L HA -0.264 4.087 4.340 0.017 0.000 0.207 238 L C 2.684 179.421 176.870 -0.221 0.000 1.072 238 L CA 1.747 56.549 54.840 -0.063 0.000 0.744 238 L CB -1.319 40.798 42.059 0.096 0.000 0.895 238 L HN 0.033 nan 8.230 nan 0.000 0.433 239 Q N 0.142 119.886 119.800 -0.094 0.000 2.096 239 Q HA -0.286 4.064 4.340 0.017 0.000 0.204 239 Q C 2.216 178.112 176.000 -0.173 0.000 0.982 239 Q CA 1.764 57.492 55.803 -0.125 0.000 0.850 239 Q CB -0.232 28.486 28.738 -0.033 0.000 0.901 239 Q HN 0.401 nan 8.270 nan 0.000 0.422 240 K N 1.050 121.358 120.400 -0.153 0.000 2.026 240 K HA -0.133 4.197 4.320 0.017 0.000 0.208 240 K C 2.034 178.485 176.600 -0.249 0.000 1.048 240 K CA 0.907 57.099 56.287 -0.159 0.000 0.929 240 K CB -0.039 32.390 32.500 -0.118 0.000 0.713 240 K HN 0.134 nan 8.250 nan 0.000 0.439 241 L N 0.448 121.433 121.223 -0.398 0.000 2.046 241 L HA -0.165 4.185 4.340 0.017 0.000 0.208 241 L C 2.567 179.112 176.870 -0.542 0.000 1.077 241 L CA 1.187 55.741 54.840 -0.477 0.000 0.747 241 L CB -0.333 41.316 42.059 -0.683 0.000 0.896 241 L HN 0.297 nan 8.230 nan 0.000 0.432 242 M N -0.674 118.480 119.600 -0.744 0.000 2.446 242 M HA -0.153 4.337 4.480 0.017 0.000 0.263 242 M C 1.748 177.918 176.300 -0.216 0.000 1.066 242 M CA 1.483 56.248 55.300 -0.892 0.000 1.087 242 M CB -0.198 31.825 32.600 -0.963 0.000 1.406 242 M HN 0.185 nan 8.290 nan 0.000 0.459 243 R N -0.871 119.533 120.500 -0.159 0.000 2.334 243 R HA 0.188 4.539 4.340 0.017 0.000 0.216 243 R C 0.183 176.476 176.300 -0.012 0.000 0.905 243 R CA -0.175 55.901 56.100 -0.041 0.000 1.064 243 R CB 0.291 30.561 30.300 -0.049 0.000 1.046 243 R HN 0.107 nan 8.270 nan 0.000 0.508 244 S N 1.045 116.728 115.700 -0.027 0.000 2.632 244 S HA 0.157 4.638 4.470 0.017 0.000 0.271 244 S C -0.051 174.586 174.600 0.061 0.000 1.260 244 S CA -0.700 57.498 58.200 -0.003 0.000 1.010 244 S CB 1.371 64.541 63.200 -0.051 0.000 0.965 244 S HN 0.118 nan 8.310 nan 0.000 0.534 245 E N 2.580 122.803 120.200 0.039 0.000 2.354 245 E HA 0.208 4.568 4.350 0.017 0.000 0.269 245 E C -2.087 174.543 176.600 0.050 0.000 1.036 245 E CA -1.628 54.799 56.400 0.045 0.000 0.876 245 E CB 0.043 29.756 29.700 0.022 0.000 1.009 245 E HN 0.364 nan 8.360 nan 0.000 0.416 246 P HA 0.003 nan 4.420 nan 0.000 0.267 246 P C -0.493 176.817 177.300 0.016 0.000 1.200 246 P CA 0.102 63.224 63.100 0.037 0.000 0.772 246 P CB 0.736 32.444 31.700 0.014 0.000 0.855 247 R N 2.590 123.094 120.500 0.007 0.000 2.596 247 R HA 0.325 4.676 4.340 0.017 0.000 0.267 247 R C -1.343 174.947 176.300 -0.016 0.000 1.026 247 R CA -1.803 54.292 56.100 -0.009 0.000 1.087 247 R CB -0.572 29.715 30.300 -0.022 0.000 1.132 247 R HN 0.328 nan 8.270 nan 0.000 0.531 248 P HA -0.129 nan 4.420 nan 0.000 0.212 248 P C 0.507 177.789 177.300 -0.030 0.000 1.178 248 P CA 1.144 64.233 63.100 -0.020 0.000 0.915 248 P CB -0.119 31.568 31.700 -0.021 0.000 0.788 249 G N -1.291 107.477 108.800 -0.052 0.000 2.580 249 G HA2 0.250 4.221 3.960 0.017 0.000 0.278 249 G HA3 0.250 4.221 3.960 0.017 0.000 0.278 249 G C 1.116 175.958 174.900 -0.097 0.000 1.212 249 G CA -0.502 44.551 45.100 -0.078 0.000 0.939 249 G HN -0.024 nan 8.290 nan 0.000 0.513 250 V N 0.153 119.994 119.914 -0.122 0.000 2.255 250 V HA -0.034 4.097 4.120 0.017 0.000 0.243 250 V C 1.392 177.344 176.094 -0.237 0.000 1.038 250 V CA 0.822 63.054 62.300 -0.113 0.000 1.008 250 V CB -0.713 31.114 31.823 0.007 0.000 0.645 250 V HN 0.452 nan 8.190 nan 0.000 0.449 251 L N 1.155 122.078 121.223 -0.499 0.000 2.416 251 L HA 0.461 4.812 4.340 0.017 0.000 0.272 251 L C -0.636 176.049 176.870 -0.308 0.000 1.161 251 L CA 0.215 54.708 54.840 -0.578 0.000 0.845 251 L CB 0.903 42.346 42.059 -1.028 0.000 1.119 251 L HN 0.224 nan 8.230 nan 0.000 0.464 252 L N 5.148 126.249 121.223 -0.204 0.000 2.464 252 L HA 0.608 4.958 4.340 0.017 0.000 0.266 252 L C -1.193 175.652 176.870 -0.041 0.000 0.965 252 L CA -0.487 54.291 54.840 -0.104 0.000 0.833 252 L CB 1.755 43.772 42.059 -0.069 0.000 1.296 252 L HN 0.571 nan 8.230 nan 0.000 0.405 253 R N 3.724 124.222 120.500 -0.003 0.000 2.288 253 R HA 0.836 5.187 4.340 0.017 0.000 0.326 253 R C -0.757 175.608 176.300 0.108 0.000 0.959 253 R CA -0.146 55.996 56.100 0.071 0.000 0.834 253 R CB 1.610 31.946 30.300 0.060 0.000 1.157 253 R HN 0.769 nan 8.270 nan 0.000 0.470 254 A N 5.549 128.495 122.820 0.210 0.000 2.305 254 A HA 0.667 4.997 4.320 0.017 0.000 0.322 254 A C -2.297 175.527 177.584 0.400 0.000 1.187 254 A CA -1.904 50.275 52.037 0.237 0.000 0.825 254 A CB 0.459 19.529 19.000 0.117 0.000 1.164 254 A HN 0.485 nan 8.150 nan 0.000 0.498 255 P HA 0.204 nan 4.420 nan 0.000 0.267 255 P C -0.992 176.540 177.300 0.386 0.000 1.200 255 P CA 0.436 63.682 63.100 0.244 0.000 0.772 255 P CB 0.385 32.163 31.700 0.131 0.000 0.855 256 F N 2.904 122.875 119.950 0.035 0.000 2.574 256 F HA 0.485 5.023 4.527 0.018 0.000 0.313 256 F C -2.383 173.345 175.800 -0.119 0.000 1.130 256 F CA -2.330 55.604 58.000 -0.110 0.000 0.936 256 F CB 0.917 39.598 39.000 -0.531 0.000 1.219 256 F HN 0.214 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.440 63.100 -1.100 0.000 0.800 257 P CB 0.000 31.311 31.700 -0.647 0.000 0.726