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 2wte_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSYFVTXGFN ETFLLRLLNE TSAQKEDSLV IVVPSPIVSG TRAAIESLRA DATA SEQUENCE QISRLNYPPP RIYEIEITDF NLALSKILDI ILTLPEPIIS DLTXGXRXIN DATA SEQUENCE TLILLGIIVS RKRFTVYVRD EGGGSRVISF NDNTIRALXR DYSREEXKLL DATA SEQUENCE NVLYETKGTG ITELAKXLDK SEKTLINKIA ELKKFGILTQ KGKDRKVELN DATA SEQUENCE ELGLNVIKLN K 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.550 176.600 -0.084 0.000 0.988 2 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 2 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 3 S N -0.265 115.342 115.700 -0.154 0.000 2.570 3 S HA 0.654 5.124 4.470 -0.000 0.000 0.286 3 S C -1.391 173.072 174.600 -0.228 0.000 1.099 3 S CA -0.749 57.399 58.200 -0.088 0.000 0.913 3 S CB 0.737 63.922 63.200 -0.025 0.000 1.085 3 S HN 0.480 nan 8.310 nan 0.000 0.480 4 Y N 1.207 121.555 120.300 0.079 0.000 2.393 4 Y HA 0.723 5.273 4.550 -0.000 0.000 0.341 4 Y C -0.791 175.236 175.900 0.212 0.000 0.988 4 Y CA -1.009 57.156 58.100 0.109 0.000 1.078 4 Y CB 1.785 40.279 38.460 0.056 0.000 1.203 4 Y HN 0.764 nan 8.280 nan 0.000 0.453 5 F N 4.878 124.911 119.950 0.138 0.000 2.612 5 F HA 0.682 5.209 4.527 -0.000 0.000 0.332 5 F C -1.371 174.472 175.800 0.071 0.000 1.167 5 F CA -1.417 56.634 58.000 0.086 0.000 0.970 5 F CB 0.644 39.663 39.000 0.032 0.000 1.234 5 F HN 0.284 nan 8.300 nan 0.000 0.453 6 V N 1.853 121.729 119.914 -0.062 0.000 3.182 6 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 6 V C -0.621 175.354 176.094 -0.200 0.000 1.240 6 V CA -0.580 61.616 62.300 -0.174 0.000 1.063 6 V CB 1.269 33.084 31.823 -0.013 0.000 1.076 6 V HN 0.778 nan 8.190 nan 0.000 0.446 10 F N 1.533 121.502 119.950 0.032 0.000 2.727 10 F HA 0.486 5.013 4.527 0.000 0.000 0.302 10 F C 0.689 176.496 175.800 0.011 0.000 1.097 10 F CA -1.007 57.004 58.000 0.019 0.000 1.330 10 F CB 0.265 39.275 39.000 0.016 0.000 1.084 10 F HN 0.165 nan 8.300 nan 0.000 0.578 11 N N 1.189 119.965 118.700 0.125 0.000 2.504 11 N HA 0.038 4.778 4.740 -0.000 0.000 0.280 11 N C 0.723 176.247 175.510 0.024 0.000 1.052 11 N CA -0.054 53.029 53.050 0.055 0.000 0.887 11 N CB 1.237 39.737 38.487 0.022 0.000 1.323 11 N HN 0.178 nan 8.380 nan 0.000 0.509 12 E N 1.934 122.137 120.200 0.006 0.000 2.502 12 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 12 E C 0.263 176.840 176.600 -0.037 0.000 1.062 12 E CA 0.516 56.917 56.400 0.003 0.000 0.867 12 E CB -0.211 29.494 29.700 0.009 0.000 0.888 12 E HN 0.454 nan 8.360 nan 0.000 0.510 13 T N 1.069 115.543 114.554 -0.133 0.000 2.720 13 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 13 T C 1.171 175.757 174.700 -0.190 0.000 1.037 13 T CA 1.412 63.381 62.100 -0.219 0.000 1.144 13 T CB -0.334 68.304 68.868 -0.384 0.000 0.864 13 T HN 0.166 nan 8.240 nan 0.000 0.444 14 F N 0.670 120.610 119.950 -0.015 0.000 2.186 14 F HA 0.107 4.633 4.527 -0.000 0.000 0.299 14 F C 2.007 177.779 175.800 -0.047 0.000 1.090 14 F CA 0.048 58.032 58.000 -0.027 0.000 1.307 14 F CB -0.824 38.163 39.000 -0.020 0.000 1.019 14 F HN 0.079 nan 8.300 nan 0.000 0.489 15 L N 0.023 121.316 121.223 0.117 0.000 2.056 15 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 15 L C 2.021 178.859 176.870 -0.053 0.000 1.078 15 L CA 1.688 56.539 54.840 0.019 0.000 0.749 15 L CB -0.930 41.132 42.059 0.005 0.000 0.901 15 L HN 0.109 nan 8.230 nan 0.000 0.433 16 L N -0.762 120.448 121.223 -0.022 0.000 2.083 16 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 16 L C 2.793 179.651 176.870 -0.020 0.000 1.083 16 L CA 1.431 56.268 54.840 -0.005 0.000 0.752 16 L CB -0.533 41.550 42.059 0.040 0.000 0.899 16 L HN 0.303 nan 8.230 nan 0.000 0.433 17 R N 0.208 120.701 120.500 -0.012 0.000 2.073 17 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 17 R C 2.352 178.611 176.300 -0.069 0.000 1.134 17 R CA 1.470 57.563 56.100 -0.011 0.000 0.952 17 R CB -0.265 30.058 30.300 0.038 0.000 0.850 17 R HN 0.185 nan 8.270 nan 0.000 0.433 18 L N 1.189 122.361 121.223 -0.085 0.000 2.012 18 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 18 L C 2.036 178.796 176.870 -0.182 0.000 1.073 18 L CA 1.701 56.454 54.840 -0.145 0.000 0.748 18 L CB -0.418 41.599 42.059 -0.070 0.000 0.891 18 L HN 0.233 nan 8.230 nan 0.000 0.431 19 L N -0.473 120.551 121.223 -0.333 0.000 2.046 19 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 19 L C 2.392 179.003 176.870 -0.432 0.000 1.077 19 L CA 1.667 56.127 54.840 -0.634 0.000 0.747 19 L CB -0.779 40.656 42.059 -1.040 0.000 0.896 19 L HN 0.453 nan 8.230 nan 0.000 0.432 20 N N 0.344 118.921 118.700 -0.205 0.000 2.084 20 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 20 N C 1.744 177.246 175.510 -0.013 0.000 1.030 20 N CA 1.530 54.584 53.050 0.006 0.000 0.849 20 N CB 0.021 38.553 38.487 0.076 0.000 1.012 20 N HN 0.270 nan 8.380 nan 0.000 0.423 21 E N -1.408 118.759 120.200 -0.054 0.000 2.268 21 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 21 E C 0.644 177.226 176.600 -0.029 0.000 0.995 21 E CA 1.414 57.781 56.400 -0.055 0.000 0.836 21 E CB -0.033 29.588 29.700 -0.131 0.000 0.763 21 E HN 0.594 nan 8.360 nan 0.000 0.491 22 T N -2.612 111.937 114.554 -0.009 0.000 3.174 22 T HA 0.182 4.532 4.350 -0.000 0.000 0.269 22 T C 0.317 175.078 174.700 0.100 0.000 1.017 22 T CA -0.231 61.912 62.100 0.071 0.000 0.899 22 T CB 0.349 69.309 68.868 0.154 0.000 1.077 22 T HN -0.106 nan 8.240 nan 0.000 0.552 23 S N 0.909 116.645 115.700 0.061 0.000 3.628 23 S HA -0.120 4.350 4.470 -0.000 0.000 0.373 23 S C 0.729 175.388 174.600 0.099 0.000 0.968 23 S CA 0.129 58.374 58.200 0.076 0.000 1.215 23 S CB -2.308 60.935 63.200 0.071 0.000 0.912 23 S HN 1.337 nan 8.310 nan 0.000 0.495 24 A N 1.249 124.092 122.820 0.040 0.000 2.567 24 A HA 0.348 4.668 4.320 -0.000 0.000 0.240 24 A C 0.679 178.322 177.584 0.098 0.000 1.053 24 A CA 0.430 52.482 52.037 0.025 0.000 0.755 24 A CB 0.235 18.936 19.000 -0.498 0.000 0.978 24 A HN 0.439 nan 8.150 nan 0.000 0.507 25 Q N 1.171 121.054 119.800 0.139 0.000 2.301 25 Q HA 0.244 4.584 4.340 -0.000 0.000 0.267 25 Q C 0.809 176.886 176.000 0.127 0.000 1.035 25 Q CA -0.710 55.171 55.803 0.131 0.000 0.856 25 Q CB 1.681 30.479 28.738 0.101 0.000 1.337 25 Q HN 0.881 nan 8.270 nan 0.000 0.450 26 K N 1.136 121.605 120.400 0.115 0.000 2.160 26 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 26 K C 0.559 177.207 176.600 0.080 0.000 1.047 26 K CA 1.768 58.112 56.287 0.095 0.000 0.930 26 K CB 0.392 32.933 32.500 0.069 0.000 0.720 26 K HN 0.429 nan 8.250 nan 0.000 0.450 27 E N 0.863 121.108 120.200 0.074 0.000 2.481 27 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 27 E C -0.312 176.332 176.600 0.073 0.000 1.047 27 E CA 0.263 56.700 56.400 0.062 0.000 0.867 27 E CB 0.085 29.814 29.700 0.048 0.000 0.858 27 E HN 0.279 nan 8.360 nan 0.000 0.513 28 D N 0.349 120.811 120.400 0.103 0.000 2.368 28 D HA 0.077 4.716 4.640 -0.000 0.000 0.240 28 D C -0.286 176.095 176.300 0.135 0.000 1.169 28 D CA 0.253 54.332 54.000 0.132 0.000 0.906 28 D CB 0.909 41.854 40.800 0.241 0.000 1.187 28 D HN -0.171 nan 8.370 nan 0.000 0.435 29 S N 0.869 116.646 115.700 0.129 0.000 2.422 29 S HA 0.321 4.791 4.470 -0.000 0.000 0.298 29 S C -0.253 174.460 174.600 0.189 0.000 1.118 29 S CA -0.690 57.581 58.200 0.118 0.000 1.083 29 S CB 0.518 63.758 63.200 0.067 0.000 0.971 29 S HN 0.252 nan 8.310 nan 0.000 0.478 30 L N 6.023 127.350 121.223 0.174 0.000 2.287 30 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 30 L C -1.054 175.923 176.870 0.178 0.000 1.022 30 L CA -0.294 54.665 54.840 0.198 0.000 0.814 30 L CB 1.104 43.223 42.059 0.100 0.000 1.217 30 L HN 0.396 nan 8.230 nan 0.000 0.420 31 V N 6.650 126.712 119.914 0.246 0.000 2.540 31 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 31 V C -0.147 176.180 176.094 0.389 0.000 1.035 31 V CA -0.456 62.024 62.300 0.301 0.000 0.873 31 V CB 1.848 33.821 31.823 0.249 0.000 0.992 31 V HN 0.636 nan 8.190 nan 0.000 0.428 32 I N 4.518 125.271 120.570 0.305 0.000 2.436 32 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 32 I C -0.727 175.545 176.117 0.258 0.000 1.010 32 I CA -0.912 60.522 61.300 0.224 0.000 1.098 32 I CB 2.146 40.213 38.000 0.113 0.000 1.266 32 I HN 0.374 nan 8.210 nan 0.000 0.434 33 V N 7.918 127.957 119.914 0.208 0.000 2.459 33 V HA 0.720 4.840 4.120 -0.000 0.000 0.295 33 V C -0.467 175.678 176.094 0.084 0.000 1.029 33 V CA -0.321 62.097 62.300 0.197 0.000 0.874 33 V CB 2.000 33.960 31.823 0.228 0.000 0.985 33 V HN 0.520 nan 8.190 nan 0.000 0.438 34 V N 4.546 124.513 119.914 0.087 0.000 3.001 34 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 34 V C -2.839 173.285 176.094 0.049 0.000 1.099 34 V CA -2.628 59.702 62.300 0.050 0.000 0.989 34 V CB 1.844 33.698 31.823 0.053 0.000 1.040 34 V HN 0.725 nan 8.190 nan 0.000 0.434 35 P HA 0.301 nan 4.420 nan 0.000 0.274 35 P C -0.512 176.816 177.300 0.046 0.000 1.231 35 P CA 0.122 63.244 63.100 0.035 0.000 0.790 35 P CB 1.008 32.724 31.700 0.027 0.000 0.951 36 S N 1.968 117.693 115.700 0.042 0.000 2.451 36 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 36 S C -2.247 172.376 174.600 0.037 0.000 1.116 36 S CA -1.554 56.671 58.200 0.042 0.000 1.093 36 S CB -0.169 63.055 63.200 0.041 0.000 1.017 36 S HN 0.275 nan 8.310 nan 0.000 0.482 37 P HA 0.351 nan 4.420 nan 0.000 0.277 37 P C -0.697 176.631 177.300 0.047 0.000 1.240 37 P CA -0.536 62.587 63.100 0.038 0.000 0.798 37 P CB 0.464 32.183 31.700 0.032 0.000 0.979 38 I N 2.041 122.638 120.570 0.046 0.000 2.436 38 I HA 0.046 4.216 4.170 -0.000 0.000 0.289 38 I C 1.082 177.234 176.117 0.058 0.000 1.083 38 I CA -0.647 60.687 61.300 0.056 0.000 1.372 38 I CB 0.712 38.740 38.000 0.047 0.000 1.408 38 I HN 0.164 nan 8.210 nan 0.000 0.516 39 V N 3.067 123.032 119.914 0.085 0.000 2.834 39 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 39 V C 1.289 177.410 176.094 0.046 0.000 1.066 39 V CA 0.034 62.377 62.300 0.071 0.000 1.052 39 V CB 1.464 33.355 31.823 0.113 0.000 1.021 39 V HN 0.919 nan 8.190 nan 0.000 0.480 40 S N 2.910 118.605 115.700 -0.008 0.000 2.374 40 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 40 S C 1.928 176.498 174.600 -0.051 0.000 1.037 40 S CA 1.502 59.683 58.200 -0.032 0.000 1.024 40 S CB -1.427 61.739 63.200 -0.056 0.000 0.861 40 S HN 1.563 nan 8.310 nan 0.000 0.456 41 G N 1.372 110.080 108.800 -0.153 0.000 2.440 41 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 41 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 41 G C 1.494 176.475 174.900 0.135 0.000 1.154 41 G CA 1.500 46.453 45.100 -0.244 0.000 0.767 41 G HN 0.568 nan 8.290 nan 0.000 0.552 42 T N -0.098 114.629 114.554 0.288 0.000 2.857 42 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 42 T C 2.304 177.078 174.700 0.123 0.000 1.048 42 T CA 1.071 63.327 62.100 0.260 0.000 1.139 42 T CB -0.068 68.941 68.868 0.234 0.000 0.874 42 T HN 0.302 nan 8.240 nan 0.000 0.455 43 R N 1.017 121.565 120.500 0.080 0.000 2.083 43 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 43 R C 2.571 178.891 176.300 0.034 0.000 1.137 43 R CA 1.554 57.681 56.100 0.044 0.000 0.951 43 R CB -0.456 29.859 30.300 0.025 0.000 0.851 43 R HN 0.367 nan 8.270 nan 0.000 0.434 44 A N 0.618 123.454 122.820 0.028 0.000 1.902 44 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 44 A C 2.367 179.971 177.584 0.032 0.000 1.181 44 A CA 1.713 53.761 52.037 0.018 0.000 0.623 44 A CB -0.838 18.161 19.000 -0.001 0.000 0.818 44 A HN 0.552 nan 8.150 nan 0.000 0.443 45 A N -0.181 122.677 122.820 0.062 0.000 1.902 45 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 45 A C 2.123 179.734 177.584 0.045 0.000 1.181 45 A CA 1.578 53.654 52.037 0.066 0.000 0.623 45 A CB -0.601 18.465 19.000 0.109 0.000 0.818 45 A HN 0.503 nan 8.150 nan 0.000 0.443 46 I N -0.523 120.075 120.570 0.046 0.000 2.252 46 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 46 I C 2.428 178.556 176.117 0.020 0.000 1.102 46 I CA 1.152 62.471 61.300 0.031 0.000 1.385 46 I CB -0.250 37.768 38.000 0.030 0.000 1.064 46 I HN 0.265 nan 8.210 nan 0.000 0.414 47 E N 0.131 120.341 120.200 0.016 0.000 2.106 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 47 E C 2.281 178.885 176.600 0.006 0.000 0.984 47 E CA 1.258 57.663 56.400 0.008 0.000 0.806 47 E CB -0.367 29.335 29.700 0.004 0.000 0.750 47 E HN 0.318 nan 8.360 nan 0.000 0.458 48 S N 0.710 116.415 115.700 0.008 0.000 2.356 48 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 48 S C 2.043 176.647 174.600 0.006 0.000 1.032 48 S CA 1.067 59.269 58.200 0.004 0.000 1.005 48 S CB -0.223 62.979 63.200 0.004 0.000 0.867 48 S HN 0.199 nan 8.310 nan 0.000 0.449 49 L N 1.841 123.072 121.223 0.013 0.000 2.012 49 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 49 L C 2.524 179.406 176.870 0.020 0.000 1.073 49 L CA 1.877 56.728 54.840 0.019 0.000 0.748 49 L CB -0.592 41.480 42.059 0.022 0.000 0.891 49 L HN 0.236 nan 8.230 nan 0.000 0.431 50 R N -0.556 119.952 120.500 0.014 0.000 2.091 50 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 50 R C 2.274 178.577 176.300 0.004 0.000 1.136 50 R CA 1.383 57.489 56.100 0.010 0.000 0.959 50 R CB -0.713 29.589 30.300 0.004 0.000 0.856 50 R HN 0.584 nan 8.270 nan 0.000 0.437 51 A N 0.987 123.806 122.820 -0.002 0.000 1.877 51 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 51 A C 2.085 179.657 177.584 -0.019 0.000 1.186 51 A CA 1.172 53.202 52.037 -0.011 0.000 0.620 51 A CB -0.321 18.672 19.000 -0.012 0.000 0.822 51 A HN 0.218 nan 8.150 nan 0.000 0.443 52 Q N -0.362 119.429 119.800 -0.014 0.000 2.084 52 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 52 Q C 2.178 178.154 176.000 -0.040 0.000 0.978 52 Q CA 1.302 57.089 55.803 -0.027 0.000 0.844 52 Q CB -0.454 28.280 28.738 -0.007 0.000 0.898 52 Q HN 0.770 nan 8.270 nan 0.000 0.426 53 I N 0.689 121.269 120.570 0.017 0.000 2.208 53 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 53 I C 2.280 178.384 176.117 -0.022 0.000 1.097 53 I CA 0.991 62.324 61.300 0.055 0.000 1.363 53 I CB -0.206 37.854 38.000 0.101 0.000 1.051 53 I HN 0.081 nan 8.210 nan 0.000 0.413 54 S N 0.076 115.763 115.700 -0.023 0.000 2.368 54 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 54 S C 2.082 176.642 174.600 -0.067 0.000 1.030 54 S CA 1.277 59.458 58.200 -0.033 0.000 0.999 54 S CB -0.332 62.855 63.200 -0.022 0.000 0.844 54 S HN 0.359 nan 8.310 nan 0.000 0.459 55 R N 0.603 121.053 120.500 -0.084 0.000 2.096 55 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 55 R C 1.475 177.676 176.300 -0.165 0.000 1.127 55 R CA 1.019 57.057 56.100 -0.103 0.000 0.968 55 R CB -0.167 30.079 30.300 -0.091 0.000 0.861 55 R HN 0.357 nan 8.270 nan 0.000 0.440 56 L N 0.209 121.266 121.223 -0.277 0.000 2.592 56 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 56 L C -0.222 176.375 176.870 -0.454 0.000 1.127 56 L CA 0.045 54.587 54.840 -0.496 0.000 0.884 56 L CB -0.126 41.341 42.059 -0.986 0.000 1.065 56 L HN 0.269 nan 8.230 nan 0.000 0.457 57 N N -1.360 117.209 118.700 -0.219 0.000 2.740 57 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 57 N C -0.637 174.897 175.510 0.040 0.000 1.062 57 N CA 0.330 53.335 53.050 -0.075 0.000 0.704 57 N CB -0.967 37.490 38.487 -0.050 0.000 0.968 57 N HN 0.200 nan 8.380 nan 0.000 0.547 58 Y N 0.145 120.430 120.300 -0.024 0.000 2.334 58 Y HA 0.406 4.956 4.550 -0.000 0.000 0.325 58 Y C -1.740 174.145 175.900 -0.024 0.000 1.308 58 Y CA -2.621 55.457 58.100 -0.037 0.000 1.389 58 Y CB -0.065 38.352 38.460 -0.071 0.000 1.328 58 Y HN -0.064 nan 8.280 nan 0.000 0.532 59 P HA 0.079 nan 4.420 nan 0.000 0.271 59 P C -2.671 174.668 177.300 0.064 0.000 1.226 59 P CA -1.198 61.951 63.100 0.082 0.000 0.765 59 P CB 0.269 32.011 31.700 0.070 0.000 0.835 60 P HA 0.183 nan 4.420 nan 0.000 0.271 60 P C -2.355 174.965 177.300 0.034 0.000 1.220 60 P CA -1.705 61.418 63.100 0.039 0.000 0.768 60 P CB -0.538 31.179 31.700 0.028 0.000 0.848 61 P HA 0.245 nan 4.420 nan 0.000 0.279 61 P C -0.271 177.029 177.300 0.000 0.000 1.239 61 P CA -0.186 62.931 63.100 0.029 0.000 0.789 61 P CB 1.057 32.772 31.700 0.026 0.000 0.933 62 R N 2.972 123.478 120.500 0.010 0.000 2.202 62 R HA 0.491 4.831 4.340 -0.000 0.000 0.334 62 R C -0.042 176.161 176.300 -0.162 0.000 1.036 62 R CA -0.533 55.511 56.100 -0.093 0.000 0.878 62 R CB 0.462 30.765 30.300 0.005 0.000 1.067 62 R HN 0.517 nan 8.270 nan 0.000 0.457 63 I N 4.057 124.446 120.570 -0.302 0.000 2.378 63 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 63 I C -0.782 175.104 176.117 -0.386 0.000 0.992 63 I CA -0.843 60.340 61.300 -0.194 0.000 1.154 63 I CB 1.187 39.140 38.000 -0.078 0.000 1.315 63 I HN 0.445 nan 8.210 nan 0.000 0.448 64 Y N 3.919 124.256 120.300 0.061 0.000 2.409 64 Y HA 0.331 4.881 4.550 -0.000 0.000 0.343 64 Y C 0.116 176.046 175.900 0.049 0.000 0.973 64 Y CA -0.935 57.196 58.100 0.052 0.000 1.064 64 Y CB 1.745 40.240 38.460 0.058 0.000 1.207 64 Y HN 0.517 nan 8.280 nan 0.000 0.452 65 E N 3.517 123.824 120.200 0.178 0.000 2.214 65 E HA 0.672 5.022 4.350 -0.000 0.000 0.274 65 E C -1.361 175.306 176.600 0.112 0.000 0.977 65 E CA -0.835 55.636 56.400 0.118 0.000 0.827 65 E CB 2.817 32.561 29.700 0.074 0.000 1.130 65 E HN 0.659 nan 8.360 nan 0.000 0.394 66 I N 0.893 121.511 120.570 0.080 0.000 2.686 66 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 66 I C -1.125 175.014 176.117 0.036 0.000 1.114 66 I CA -0.865 60.468 61.300 0.055 0.000 1.038 66 I CB 2.119 40.148 38.000 0.049 0.000 1.238 66 I HN 0.735 nan 8.210 nan 0.000 0.420 67 E N 7.432 127.648 120.200 0.026 0.000 2.227 67 E HA 0.378 4.728 4.350 -0.000 0.000 0.282 67 E C -1.295 175.312 176.600 0.011 0.000 1.015 67 E CA -0.643 55.769 56.400 0.020 0.000 0.823 67 E CB 1.082 30.793 29.700 0.019 0.000 1.081 67 E HN 0.405 nan 8.360 nan 0.000 0.396 68 I N 5.493 126.069 120.570 0.011 0.000 2.437 68 I HA 0.113 4.283 4.170 -0.000 0.000 0.279 68 I C 0.717 176.842 176.117 0.014 0.000 1.028 68 I CA -0.202 61.102 61.300 0.005 0.000 1.142 68 I CB 0.636 38.638 38.000 0.003 0.000 1.266 68 I HN 0.661 nan 8.210 nan 0.000 0.461 69 T N 0.186 114.750 114.554 0.016 0.000 2.993 69 T HA 0.215 4.565 4.350 -0.000 0.000 0.260 69 T C 0.074 174.796 174.700 0.037 0.000 0.939 69 T CA -0.080 62.035 62.100 0.025 0.000 0.886 69 T CB 0.650 69.531 68.868 0.021 0.000 1.209 69 T HN 0.393 nan 8.240 nan 0.000 0.518 70 D N -0.613 119.811 120.400 0.040 0.000 2.859 70 D HA 0.452 5.092 4.640 -0.000 0.000 0.223 70 D C 0.206 176.559 176.300 0.087 0.000 1.218 70 D CA -0.852 53.190 54.000 0.071 0.000 0.850 70 D CB 1.306 42.139 40.800 0.054 0.000 1.656 70 D HN -0.117 nan 8.370 nan 0.000 0.484 71 F N 3.239 123.189 119.950 -0.000 0.000 2.046 71 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 71 F C 1.576 177.376 175.800 0.000 0.000 1.123 71 F CA 1.730 59.729 58.000 -0.001 0.000 1.199 71 F CB -0.113 38.886 39.000 -0.003 0.000 0.972 71 F HN 0.406 nan 8.300 nan 0.000 0.474 72 N N 0.528 119.275 118.700 0.079 0.000 2.216 72 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 72 N C 2.067 177.521 175.510 -0.093 0.000 1.017 72 N CA 1.345 54.375 53.050 -0.032 0.000 0.861 72 N CB -0.372 38.187 38.487 0.120 0.000 0.986 72 N HN 0.352 nan 8.380 nan 0.000 0.428 73 L N 0.830 122.026 121.223 -0.044 0.000 2.042 73 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 73 L C 2.477 179.300 176.870 -0.078 0.000 1.076 73 L CA 1.307 56.121 54.840 -0.044 0.000 0.749 73 L CB -0.479 41.572 42.059 -0.014 0.000 0.893 73 L HN 0.109 nan 8.230 nan 0.000 0.432 74 A N -0.297 122.458 122.820 -0.108 0.000 1.897 74 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 74 A C 2.179 179.660 177.584 -0.172 0.000 1.181 74 A CA 1.156 53.123 52.037 -0.117 0.000 0.620 74 A CB -0.591 18.347 19.000 -0.103 0.000 0.821 74 A HN 0.302 nan 8.150 nan 0.000 0.443 75 L N 0.011 121.049 121.223 -0.308 0.000 2.083 75 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 75 L C 2.573 179.339 176.870 -0.174 0.000 1.083 75 L CA 2.385 57.031 54.840 -0.324 0.000 0.752 75 L CB -0.695 41.026 42.059 -0.564 0.000 0.899 75 L HN 0.370 nan 8.230 nan 0.000 0.433 76 S N -0.685 114.932 115.700 -0.138 0.000 2.359 76 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 76 S C 2.062 176.613 174.600 -0.080 0.000 1.035 76 S CA 1.841 59.988 58.200 -0.088 0.000 1.018 76 S CB -0.196 62.965 63.200 -0.065 0.000 0.876 76 S HN 0.589 nan 8.310 nan 0.000 0.448 77 K N 0.406 120.759 120.400 -0.077 0.000 2.057 77 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 77 K C 2.048 178.604 176.600 -0.072 0.000 1.050 77 K CA 1.282 57.526 56.287 -0.072 0.000 0.935 77 K CB -0.224 32.245 32.500 -0.051 0.000 0.715 77 K HN 0.347 nan 8.250 nan 0.000 0.439 78 I N 1.422 121.967 120.570 -0.042 0.000 2.252 78 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 78 I C 2.226 178.327 176.117 -0.028 0.000 1.102 78 I CA 1.432 62.751 61.300 0.031 0.000 1.385 78 I CB -0.870 37.160 38.000 0.050 0.000 1.064 78 I HN 0.180 nan 8.210 nan 0.000 0.414 79 L N 0.241 121.427 121.223 -0.061 0.000 2.046 79 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 79 L C 2.228 179.034 176.870 -0.107 0.000 1.077 79 L CA 1.223 56.018 54.840 -0.074 0.000 0.747 79 L CB -0.680 41.342 42.059 -0.062 0.000 0.896 79 L HN 0.196 nan 8.230 nan 0.000 0.432 80 D N 0.358 120.689 120.400 -0.114 0.000 2.158 80 D HA -0.199 4.440 4.640 -0.000 0.000 0.197 80 D C 2.187 178.368 176.300 -0.198 0.000 0.995 80 D CA 1.422 55.341 54.000 -0.135 0.000 0.846 80 D CB -0.095 40.626 40.800 -0.131 0.000 0.941 80 D HN 0.337 nan 8.370 nan 0.000 0.456 81 I N 0.295 120.706 120.570 -0.264 0.000 2.193 81 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 81 I C 2.445 178.324 176.117 -0.398 0.000 1.084 81 I CA 0.617 61.679 61.300 -0.398 0.000 1.365 81 I CB -0.115 37.556 38.000 -0.549 0.000 1.064 81 I HN -0.072 nan 8.210 nan 0.000 0.410 82 I N 0.614 120.963 120.570 -0.368 0.000 2.163 82 I HA -0.305 3.864 4.170 -0.000 0.000 0.243 82 I C 2.241 178.256 176.117 -0.169 0.000 1.085 82 I CA 1.564 62.693 61.300 -0.285 0.000 1.347 82 I CB -0.261 37.658 38.000 -0.134 0.000 1.044 82 I HN 0.204 nan 8.210 nan 0.000 0.408 83 L N 0.284 121.429 121.223 -0.130 0.000 2.549 83 L HA -0.119 4.221 4.340 -0.000 0.000 0.229 83 L C 2.305 179.124 176.870 -0.085 0.000 1.158 83 L CA 1.276 56.065 54.840 -0.085 0.000 0.842 83 L CB -0.820 41.199 42.059 -0.067 0.000 0.952 83 L HN 0.455 nan 8.230 nan 0.000 0.452 84 T N -3.637 110.849 114.554 -0.114 0.000 3.060 84 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 84 T C 0.670 175.318 174.700 -0.086 0.000 1.079 84 T CA -0.224 61.820 62.100 -0.093 0.000 1.013 84 T CB -0.026 68.781 68.868 -0.102 0.000 0.975 84 T HN 0.041 nan 8.240 nan 0.000 0.518 85 L N 3.278 124.435 121.223 -0.109 0.000 2.331 85 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 85 L C -2.127 174.711 176.870 -0.054 0.000 1.106 85 L CA -2.532 52.253 54.840 -0.091 0.000 0.824 85 L CB 0.653 42.635 42.059 -0.128 0.000 1.142 85 L HN 0.030 nan 8.230 nan 0.000 0.443 86 P HA 0.082 nan 4.420 nan 0.000 0.269 86 P C -0.863 176.419 177.300 -0.030 0.000 1.209 86 P CA -0.182 62.902 63.100 -0.027 0.000 0.776 86 P CB 0.693 32.382 31.700 -0.017 0.000 0.876 87 E N 2.634 122.819 120.200 -0.025 0.000 2.250 87 E HA 0.364 4.714 4.350 -0.000 0.000 0.269 87 E C -1.896 174.682 176.600 -0.037 0.000 1.018 87 E CA -1.896 54.490 56.400 -0.023 0.000 0.873 87 E CB 0.176 29.869 29.700 -0.012 0.000 1.134 87 E HN 0.443 nan 8.360 nan 0.000 0.403 88 P HA 0.172 nan 4.420 nan 0.000 0.276 88 P C -0.627 176.645 177.300 -0.046 0.000 1.244 88 P CA -0.096 62.983 63.100 -0.035 0.000 0.801 88 P CB 0.714 32.382 31.700 -0.053 0.000 1.006 89 I N 2.013 122.592 120.570 0.015 0.000 2.342 89 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 89 I C 0.359 176.484 176.117 0.013 0.000 1.010 89 I CA -0.632 60.675 61.300 0.012 0.000 1.308 89 I CB 0.551 38.597 38.000 0.076 0.000 1.400 89 I HN 0.054 nan 8.210 nan 0.000 0.488 90 I N 5.260 125.772 120.570 -0.097 0.000 2.377 90 I HA 0.407 4.576 4.170 -0.000 0.000 0.293 90 I C 0.194 176.362 176.117 0.086 0.000 0.987 90 I CA -0.042 61.228 61.300 -0.050 0.000 1.185 90 I CB 1.280 39.122 38.000 -0.263 0.000 1.341 90 I HN 0.496 nan 8.210 nan 0.000 0.455 91 S N 4.546 120.315 115.700 0.115 0.000 2.627 91 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 91 S C -1.677 172.999 174.600 0.126 0.000 1.127 91 S CA -0.544 57.714 58.200 0.097 0.000 0.863 91 S CB 2.147 65.343 63.200 -0.007 0.000 1.121 91 S HN 0.699 nan 8.310 nan 0.000 0.479 92 D N 2.089 122.534 120.400 0.075 0.000 2.788 92 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 92 D C -0.142 176.149 176.300 -0.015 0.000 1.236 92 D CA -0.355 53.684 54.000 0.065 0.000 0.898 92 D CB 1.356 42.196 40.800 0.067 0.000 1.401 92 D HN 0.541 nan 8.370 nan 0.000 0.549 93 L N 2.455 123.660 121.223 -0.031 0.000 2.653 93 L HA 0.164 4.504 4.340 -0.000 0.000 0.231 93 L C 0.950 177.763 176.870 -0.095 0.000 1.153 93 L CA -0.032 54.774 54.840 -0.058 0.000 0.933 93 L CB 0.078 42.123 42.059 -0.023 0.000 1.175 93 L HN 0.236 nan 8.230 nan 0.000 0.473 101 N N 1.417 120.065 118.700 -0.086 0.000 2.149 101 N HA -0.113 4.626 4.740 -0.000 0.000 0.188 101 N C 1.493 176.966 175.510 -0.061 0.000 1.019 101 N CA 2.284 55.278 53.050 -0.094 0.000 0.857 101 N CB -0.128 38.314 38.487 -0.074 0.000 0.997 101 N HN 0.364 nan 8.380 nan 0.000 0.426 102 T N 2.239 116.779 114.554 -0.024 0.000 2.684 102 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 102 T C 2.221 176.933 174.700 0.021 0.000 1.036 102 T CA 0.761 62.870 62.100 0.016 0.000 1.148 102 T CB -0.309 68.589 68.868 0.050 0.000 0.863 102 T HN 0.150 nan 8.240 nan 0.000 0.436 103 L N 0.178 121.397 121.223 -0.007 0.000 2.046 103 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 103 L C 2.497 179.334 176.870 -0.056 0.000 1.077 103 L CA 1.196 56.004 54.840 -0.054 0.000 0.747 103 L CB -0.617 41.378 42.059 -0.106 0.000 0.896 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 I N -0.594 119.920 120.570 -0.094 0.000 2.163 104 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 104 I C 2.496 178.560 176.117 -0.089 0.000 1.085 104 I CA 1.152 62.375 61.300 -0.129 0.000 1.347 104 I CB -0.245 37.543 38.000 -0.352 0.000 1.044 104 I HN 0.233 nan 8.210 nan 0.000 0.408 105 L N 0.808 121.979 121.223 -0.086 0.000 2.017 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 105 L C 2.295 179.118 176.870 -0.077 0.000 1.073 105 L CA 1.868 56.656 54.840 -0.087 0.000 0.745 105 L CB -0.624 41.432 42.059 -0.006 0.000 0.894 105 L HN 0.127 nan 8.230 nan 0.000 0.432 106 L N -0.628 120.589 121.223 -0.010 0.000 2.046 106 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 106 L C 2.554 179.426 176.870 0.004 0.000 1.077 106 L CA 1.299 56.157 54.840 0.030 0.000 0.747 106 L CB -1.464 40.670 42.059 0.125 0.000 0.896 106 L HN 0.478 nan 8.230 nan 0.000 0.432 107 G N 0.354 109.146 108.800 -0.013 0.000 2.446 107 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 107 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 107 G C 1.592 176.478 174.900 -0.023 0.000 1.168 107 G CA 0.831 45.926 45.100 -0.008 0.000 0.771 107 G HN 0.274 nan 8.290 nan 0.000 0.551 108 I N 0.518 121.045 120.570 -0.072 0.000 2.163 108 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 108 I C 2.713 178.722 176.117 -0.181 0.000 1.085 108 I CA 0.904 62.105 61.300 -0.166 0.000 1.347 108 I CB -0.204 37.577 38.000 -0.366 0.000 1.044 108 I HN 0.169 nan 8.210 nan 0.000 0.408 109 I N 0.447 120.899 120.570 -0.197 0.000 2.142 109 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 109 I C 2.517 178.674 176.117 0.068 0.000 1.078 109 I CA 1.739 63.031 61.300 -0.013 0.000 1.343 109 I CB -0.442 37.574 38.000 0.027 0.000 1.046 109 I HN 0.196 nan 8.210 nan 0.000 0.405 110 V N -1.456 118.482 119.914 0.040 0.000 2.970 110 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 110 V C 2.414 178.534 176.094 0.044 0.000 1.100 110 V CA 1.526 63.857 62.300 0.051 0.000 1.122 110 V CB -0.769 31.084 31.823 0.050 0.000 0.721 110 V HN 0.519 nan 8.190 nan 0.000 0.483 111 S N 0.623 116.344 115.700 0.036 0.000 2.474 111 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 111 S C 1.494 176.124 174.600 0.050 0.000 0.997 111 S CA 0.970 59.188 58.200 0.030 0.000 0.949 111 S CB -0.577 62.634 63.200 0.017 0.000 0.766 111 S HN 0.736 nan 8.310 nan 0.000 0.517 112 R N -0.172 120.379 120.500 0.084 0.000 3.994 112 R HA -0.123 4.217 4.340 -0.000 0.000 0.403 112 R C -0.435 175.923 176.300 0.098 0.000 1.126 112 R CA 1.318 57.474 56.100 0.094 0.000 1.143 112 R CB -2.019 28.316 30.300 0.058 0.000 1.695 112 R HN 0.500 nan 8.270 nan 0.000 0.555 113 K N 1.554 122.023 120.400 0.114 0.000 2.202 113 K HA 0.237 4.556 4.320 -0.000 0.000 0.264 113 K C 0.365 177.067 176.600 0.170 0.000 1.010 113 K CA -0.433 55.917 56.287 0.106 0.000 0.940 113 K CB 0.514 33.061 32.500 0.078 0.000 0.983 113 K HN 0.069 nan 8.250 nan 0.000 0.475 114 R N 1.691 122.238 120.500 0.078 0.000 2.543 114 R HA 0.191 4.531 4.340 -0.000 0.000 0.277 114 R C -0.366 175.994 176.300 0.099 0.000 1.074 114 R CA 0.169 56.275 56.100 0.009 0.000 1.076 114 R CB 0.165 30.436 30.300 -0.047 0.000 0.993 114 R HN 0.477 nan 8.270 nan 0.000 0.459 115 F N -2.289 117.628 119.950 -0.054 0.000 2.693 115 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 115 F C -1.371 174.347 175.800 -0.136 0.000 1.129 115 F CA -0.943 57.007 58.000 -0.083 0.000 0.948 115 F CB 1.691 40.653 39.000 -0.063 0.000 1.315 115 F HN 0.203 nan 8.300 nan 0.000 0.447 116 T N 2.137 116.731 114.554 0.068 0.000 2.881 116 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 116 T C -1.418 173.198 174.700 -0.141 0.000 1.000 116 T CA -0.645 61.374 62.100 -0.136 0.000 0.978 116 T CB 1.856 70.602 68.868 -0.203 0.000 0.997 116 T HN 0.631 nan 8.240 nan 0.000 0.443 117 V N 3.730 123.362 119.914 -0.471 0.000 2.495 117 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 117 V C -1.262 174.444 176.094 -0.647 0.000 1.031 117 V CA -0.881 61.098 62.300 -0.535 0.000 0.871 117 V CB 1.287 32.629 31.823 -0.801 0.000 0.988 117 V HN 0.813 nan 8.190 nan 0.000 0.432 118 Y N 2.797 123.002 120.300 -0.158 0.000 2.420 118 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 118 Y C -0.013 175.863 175.900 -0.040 0.000 1.094 118 Y CA -0.930 57.129 58.100 -0.069 0.000 1.126 118 Y CB 2.112 40.553 38.460 -0.032 0.000 1.217 118 Y HN 0.341 nan 8.280 nan 0.000 0.462 119 V N 3.332 123.332 119.914 0.143 0.000 2.623 119 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 119 V C -0.504 175.601 176.094 0.018 0.000 1.054 119 V CA -1.298 61.033 62.300 0.051 0.000 0.882 119 V CB 1.707 33.571 31.823 0.069 0.000 1.002 119 V HN 0.745 nan 8.190 nan 0.000 0.424 120 R N 1.318 121.756 120.500 -0.102 0.000 2.797 120 R HA 0.525 4.865 4.340 -0.000 0.000 0.251 120 R C -0.730 175.482 176.300 -0.147 0.000 1.107 120 R CA -1.035 54.996 56.100 -0.116 0.000 1.084 120 R CB 0.995 31.185 30.300 -0.184 0.000 1.205 120 R HN 0.687 nan 8.270 nan 0.000 0.515 121 D N 1.231 121.593 120.400 -0.063 0.000 2.358 121 D HA -0.017 4.623 4.640 -0.000 0.000 0.258 121 D C 0.042 176.330 176.300 -0.021 0.000 1.223 121 D CA 0.216 54.204 54.000 -0.021 0.000 0.886 121 D CB 0.932 41.755 40.800 0.039 0.000 1.120 121 D HN 0.419 nan 8.370 nan 0.000 0.482 122 E N 1.767 121.942 120.200 -0.042 0.000 2.338 122 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 122 E C 1.965 178.681 176.600 0.193 0.000 1.007 122 E CA 0.849 57.268 56.400 0.032 0.000 0.849 122 E CB 0.056 29.758 29.700 0.003 0.000 0.774 122 E HN 0.577 nan 8.360 nan 0.000 0.506 123 G N -0.042 108.835 108.800 0.129 0.000 2.744 123 G HA2 0.128 4.087 3.960 -0.000 0.000 0.211 123 G HA3 0.128 4.087 3.960 -0.000 0.000 0.211 123 G C 1.126 176.111 174.900 0.142 0.000 1.143 123 G CA 0.193 45.365 45.100 0.119 0.000 0.788 123 G HN 0.446 nan 8.290 nan 0.000 0.534 124 G N -1.302 107.628 108.800 0.217 0.000 2.131 124 G HA2 0.026 3.986 3.960 -0.000 0.000 0.223 124 G HA3 0.026 3.986 3.960 -0.000 0.000 0.223 124 G C 0.742 175.718 174.900 0.127 0.000 0.990 124 G CA 0.230 45.446 45.100 0.194 0.000 0.671 124 G HN 0.985 nan 8.290 nan 0.000 0.521 125 G N -0.236 108.630 108.800 0.109 0.000 2.621 125 G HA2 0.558 4.518 3.960 -0.000 0.000 0.271 125 G HA3 0.558 4.518 3.960 -0.000 0.000 0.271 125 G C 1.299 176.250 174.900 0.085 0.000 1.236 125 G CA 0.872 46.019 45.100 0.078 0.000 0.958 125 G HN 1.293 nan 8.290 nan 0.000 0.512 126 S N -1.281 114.457 115.700 0.064 0.000 2.562 126 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 126 S C 1.030 175.667 174.600 0.061 0.000 0.975 126 S CA -0.203 58.035 58.200 0.062 0.000 0.918 126 S CB -0.004 63.225 63.200 0.049 0.000 0.772 126 S HN 0.498 nan 8.310 nan 0.000 0.531 127 R N 1.040 121.573 120.500 0.055 0.000 2.489 127 R HA 0.496 4.836 4.340 -0.000 0.000 0.287 127 R C -0.785 175.548 176.300 0.056 0.000 1.053 127 R CA 0.026 56.156 56.100 0.051 0.000 1.036 127 R CB 0.891 31.215 30.300 0.040 0.000 0.966 127 R HN 0.237 nan 8.270 nan 0.000 0.432 128 V N 5.318 125.274 119.914 0.069 0.000 3.012 128 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 128 V C -0.996 175.161 176.094 0.104 0.000 1.166 128 V CA -0.837 61.518 62.300 0.093 0.000 0.974 128 V CB 2.093 33.992 31.823 0.127 0.000 1.040 128 V HN 0.730 nan 8.190 nan 0.000 0.428 129 I N 3.283 123.924 120.570 0.117 0.000 2.740 129 I HA 1.005 5.175 4.170 -0.000 0.000 0.303 129 I C -0.421 175.774 176.117 0.129 0.000 1.044 129 I CA -0.420 60.953 61.300 0.121 0.000 1.064 129 I CB 2.394 40.462 38.000 0.114 0.000 1.249 129 I HN 0.765 nan 8.210 nan 0.000 0.433 130 S N 3.460 119.212 115.700 0.085 0.000 2.579 130 S HA 0.896 5.366 4.470 -0.000 0.000 0.272 130 S C -0.904 173.747 174.600 0.085 0.000 1.141 130 S CA -0.644 57.490 58.200 -0.110 0.000 0.843 130 S CB 1.993 64.896 63.200 -0.496 0.000 1.122 130 S HN 1.032 nan 8.310 nan 0.000 0.468 131 F N -0.849 119.008 119.950 -0.155 0.000 2.741 131 F HA 0.870 5.397 4.527 -0.000 0.000 0.313 131 F C -1.109 174.630 175.800 -0.101 0.000 1.153 131 F CA -0.946 57.003 58.000 -0.085 0.000 0.931 131 F CB 0.563 39.565 39.000 0.003 0.000 1.335 131 F HN 0.862 nan 8.300 nan 0.000 0.460 132 N N -1.675 116.983 118.700 -0.069 0.000 3.102 132 N HA 0.247 4.987 4.740 -0.000 0.000 0.299 132 N C -0.114 174.921 175.510 -0.791 0.000 1.482 132 N CA -0.219 52.509 53.050 -0.537 0.000 0.785 132 N CB 0.364 38.613 38.487 -0.397 0.000 1.680 132 N HN 0.701 nan 8.380 nan 0.000 0.594 133 D N -0.691 118.926 120.400 -1.305 0.000 2.178 133 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 133 D C 0.692 176.847 176.300 -0.242 0.000 0.980 133 D CA 1.262 54.781 54.000 -0.801 0.000 0.842 133 D CB -0.256 40.220 40.800 -0.539 0.000 0.948 133 D HN 0.509 nan 8.370 nan 0.000 0.472 134 N N 0.476 119.056 118.700 -0.201 0.000 2.188 134 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 134 N C 1.626 177.159 175.510 0.038 0.000 1.018 134 N CA 1.897 54.917 53.050 -0.051 0.000 0.858 134 N CB -0.256 38.191 38.487 -0.067 0.000 0.989 134 N HN 0.149 nan 8.380 nan 0.000 0.426 135 T N 0.985 115.549 114.554 0.017 0.000 2.652 135 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 135 T C 1.722 176.479 174.700 0.095 0.000 1.039 135 T CA 1.027 63.172 62.100 0.076 0.000 1.153 135 T CB -0.145 68.802 68.868 0.132 0.000 0.863 135 T HN 0.141 nan 8.240 nan 0.000 0.428 136 I N 1.034 121.677 120.570 0.122 0.000 2.286 136 I HA -0.006 4.164 4.170 -0.000 0.000 0.245 136 I C 2.568 178.756 176.117 0.120 0.000 1.104 136 I CA 1.104 62.487 61.300 0.138 0.000 1.397 136 I CB -1.167 36.981 38.000 0.247 0.000 1.072 136 I HN 0.177 nan 8.210 nan 0.000 0.417 137 R N 1.146 121.723 120.500 0.127 0.000 2.091 137 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 137 R C 2.360 178.753 176.300 0.155 0.000 1.136 137 R CA 1.800 57.991 56.100 0.152 0.000 0.959 137 R CB -0.169 30.248 30.300 0.195 0.000 0.856 137 R HN 0.330 nan 8.270 nan 0.000 0.437 138 A N 0.925 123.861 122.820 0.192 0.000 1.902 138 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 138 A C 1.218 178.902 177.584 0.166 0.000 1.181 138 A CA 0.860 53.010 52.037 0.188 0.000 0.623 138 A CB -0.422 18.700 19.000 0.203 0.000 0.818 138 A HN 0.253 nan 8.150 nan 0.000 0.443 142 D N 2.945 123.145 120.400 -0.333 0.000 2.313 142 D HA 0.224 4.864 4.640 -0.000 0.000 0.239 142 D C -0.877 175.197 176.300 -0.376 0.000 1.142 142 D CA 0.361 54.230 54.000 -0.219 0.000 0.847 142 D CB 0.510 41.233 40.800 -0.127 0.000 1.082 142 D HN 0.231 nan 8.370 nan 0.000 0.480 143 Y N 0.679 120.922 120.300 -0.095 0.000 2.310 143 Y HA 0.183 4.733 4.550 -0.000 0.000 0.326 143 Y C 1.469 177.330 175.900 -0.065 0.000 1.151 143 Y CA -0.757 57.286 58.100 -0.095 0.000 1.195 143 Y CB 0.998 39.399 38.460 -0.097 0.000 1.210 143 Y HN 0.184 nan 8.280 nan 0.000 0.483 144 S N 2.435 118.173 115.700 0.064 0.000 2.624 144 S HA 0.231 4.701 4.470 -0.000 0.000 0.263 144 S C 1.370 175.998 174.600 0.046 0.000 1.287 144 S CA -0.735 57.485 58.200 0.032 0.000 0.990 144 S CB 1.157 64.363 63.200 0.011 0.000 0.950 144 S HN 0.876 nan 8.310 nan 0.000 0.561 145 R N 0.479 120.994 120.500 0.024 0.000 2.096 145 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 145 R C 1.836 178.147 176.300 0.019 0.000 1.139 145 R CA 1.835 57.946 56.100 0.018 0.000 0.952 145 R CB -0.362 29.944 30.300 0.010 0.000 0.854 145 R HN 0.758 nan 8.270 nan 0.000 0.436 146 E N 0.783 120.995 120.200 0.020 0.000 2.106 146 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 146 E C 0.479 177.095 176.600 0.027 0.000 0.984 146 E CA 0.777 57.189 56.400 0.020 0.000 0.806 146 E CB -0.113 29.597 29.700 0.017 0.000 0.750 146 E HN 0.495 nan 8.360 nan 0.000 0.458 150 L N 2.776 124.005 121.223 0.010 0.000 1.989 150 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 150 L C 1.821 178.697 176.870 0.010 0.000 1.071 150 L CA 1.803 56.651 54.840 0.014 0.000 0.749 150 L CB -0.546 41.525 42.059 0.020 0.000 0.890 150 L HN 0.248 nan 8.230 nan 0.000 0.431 151 L N -0.305 120.911 121.223 -0.011 0.000 2.042 151 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 151 L C 2.431 179.309 176.870 0.013 0.000 1.076 151 L CA 1.786 56.611 54.840 -0.026 0.000 0.749 151 L CB -0.875 41.119 42.059 -0.108 0.000 0.893 151 L HN 0.448 nan 8.230 nan 0.000 0.432 152 N N -0.157 118.550 118.700 0.011 0.000 2.188 152 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 152 N C 1.737 177.304 175.510 0.096 0.000 1.018 152 N CA 0.953 54.040 53.050 0.061 0.000 0.858 152 N CB -0.053 38.453 38.487 0.031 0.000 0.989 152 N HN 0.001 nan 8.380 nan 0.000 0.426 153 V N 0.938 120.882 119.914 0.051 0.000 2.287 153 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 153 V C 2.286 178.402 176.094 0.036 0.000 1.053 153 V CA 1.438 63.760 62.300 0.037 0.000 1.027 153 V CB -0.563 31.272 31.823 0.021 0.000 0.646 153 V HN 0.365 nan 8.190 nan 0.000 0.447 154 L N -1.398 119.852 121.223 0.044 0.000 2.079 154 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 154 L C 2.465 179.371 176.870 0.060 0.000 1.081 154 L CA 2.000 56.864 54.840 0.040 0.000 0.752 154 L CB -0.723 41.360 42.059 0.040 0.000 0.896 154 L HN 0.437 nan 8.230 nan 0.000 0.433 155 Y N 1.108 121.393 120.300 -0.026 0.000 2.163 155 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 155 Y C 2.510 178.398 175.900 -0.019 0.000 1.136 155 Y CA 1.653 59.738 58.100 -0.026 0.000 1.147 155 Y CB -0.130 38.310 38.460 -0.034 0.000 0.987 155 Y HN 0.160 nan 8.280 nan 0.000 0.509 156 E N -1.017 119.135 120.200 -0.080 0.000 2.150 156 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 156 E C 2.008 178.521 176.600 -0.146 0.000 0.985 156 E CA 1.700 58.008 56.400 -0.153 0.000 0.814 156 E CB -0.175 29.515 29.700 -0.016 0.000 0.752 156 E HN 0.637 nan 8.360 nan 0.000 0.466 157 T N -1.790 112.711 114.554 -0.089 0.000 3.067 157 T HA 0.052 4.402 4.350 -0.000 0.000 0.257 157 T C 0.835 175.486 174.700 -0.082 0.000 1.105 157 T CA 0.303 62.362 62.100 -0.069 0.000 1.104 157 T CB 0.097 68.944 68.868 -0.034 0.000 0.925 157 T HN -0.097 nan 8.240 nan 0.000 0.498 158 K N 0.374 120.709 120.400 -0.108 0.000 3.281 158 K HA -0.025 4.295 4.320 -0.000 0.000 0.295 158 K C 0.391 176.966 176.600 -0.042 0.000 1.233 158 K CA 0.899 57.131 56.287 -0.091 0.000 0.866 158 K CB -1.785 30.655 32.500 -0.101 0.000 1.265 158 K HN 1.351 nan 8.250 nan 0.000 0.482 159 G N -1.449 107.335 108.800 -0.026 0.000 2.841 159 G HA2 0.242 4.202 3.960 -0.000 0.000 0.684 159 G HA3 0.242 4.202 3.960 -0.000 0.000 0.684 159 G C -0.561 174.333 174.900 -0.010 0.000 1.273 159 G CA -0.547 44.547 45.100 -0.010 0.000 0.811 159 G HN 0.453 nan 8.290 nan 0.000 0.631 160 T N 0.479 115.032 114.554 -0.002 0.000 2.853 160 T HA 0.797 5.147 4.350 -0.000 0.000 0.311 160 T C 0.689 175.391 174.700 0.003 0.000 1.307 160 T CA -0.014 62.085 62.100 -0.002 0.000 1.019 160 T CB 1.790 70.656 68.868 -0.002 0.000 1.264 160 T HN 1.761 nan 8.240 nan 0.000 0.497 161 G N 0.312 109.113 108.800 0.002 0.000 2.572 161 G HA2 0.462 4.422 3.960 -0.000 0.000 0.261 161 G HA3 0.462 4.422 3.960 -0.000 0.000 0.261 161 G C 1.087 175.991 174.900 0.006 0.000 1.197 161 G CA -0.678 44.425 45.100 0.005 0.000 0.870 161 G HN 0.630 nan 8.290 nan 0.000 0.548 162 I N 0.758 121.333 120.570 0.008 0.000 2.118 162 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 162 I C 2.965 179.087 176.117 0.008 0.000 1.070 162 I CA 1.659 62.964 61.300 0.009 0.000 1.327 162 I CB -1.512 36.494 38.000 0.010 0.000 1.034 162 I HN 0.466 nan 8.210 nan 0.000 0.405 163 T N 0.873 115.431 114.554 0.006 0.000 2.635 163 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 163 T C 1.769 176.471 174.700 0.004 0.000 1.040 163 T CA 1.922 64.025 62.100 0.005 0.000 1.156 163 T CB -0.223 68.647 68.868 0.004 0.000 0.863 163 T HN 0.362 nan 8.240 nan 0.000 0.430 164 E N 0.852 121.054 120.200 0.003 0.000 2.106 164 E HA 0.050 4.400 4.350 -0.000 0.000 0.192 164 E C 2.178 178.780 176.600 0.003 0.000 0.984 164 E CA 0.545 56.946 56.400 0.002 0.000 0.806 164 E CB -0.386 29.314 29.700 0.000 0.000 0.750 164 E HN 0.380 nan 8.360 nan 0.000 0.458 165 L N 0.306 121.532 121.223 0.005 0.000 2.093 165 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 165 L C 2.392 179.266 176.870 0.008 0.000 1.085 165 L CA 1.013 55.858 54.840 0.007 0.000 0.755 165 L CB -0.447 41.618 42.059 0.010 0.000 0.904 165 L HN 0.197 nan 8.230 nan 0.000 0.435 166 A N -0.229 122.595 122.820 0.008 0.000 1.940 166 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 166 A C 1.460 179.048 177.584 0.006 0.000 1.176 166 A CA 1.088 53.130 52.037 0.008 0.000 0.631 166 A CB -0.278 18.726 19.000 0.007 0.000 0.814 166 A HN 0.281 nan 8.150 nan 0.000 0.446 170 D N 2.054 122.458 120.400 0.007 0.000 2.746 170 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 170 D C -0.206 176.098 176.300 0.007 0.000 1.129 170 D CA 0.990 54.993 54.000 0.006 0.000 0.691 170 D CB 0.002 40.805 40.800 0.005 0.000 1.077 170 D HN 0.114 nan 8.370 nan 0.000 0.432 171 K N -0.111 120.294 120.400 0.008 0.000 2.328 171 K HA 0.535 4.855 4.320 -0.000 0.000 0.246 171 K C 0.395 177.000 176.600 0.009 0.000 0.955 171 K CA -0.629 55.664 56.287 0.009 0.000 0.817 171 K CB 1.633 34.140 32.500 0.011 0.000 1.208 171 K HN 0.205 nan 8.250 nan 0.000 0.432 172 S N 0.336 116.041 115.700 0.008 0.000 2.573 172 S HA 0.039 4.509 4.470 -0.000 0.000 0.277 172 S C 1.018 175.624 174.600 0.009 0.000 1.346 172 S CA -0.106 58.099 58.200 0.008 0.000 1.034 172 S CB 0.732 63.937 63.200 0.008 0.000 0.879 172 S HN 0.545 nan 8.310 nan 0.000 0.528 173 E N 1.324 121.529 120.200 0.008 0.000 2.085 173 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 173 E C 1.958 178.565 176.600 0.011 0.000 0.994 173 E CA 1.342 57.748 56.400 0.009 0.000 0.801 173 E CB -0.158 29.547 29.700 0.008 0.000 0.743 173 E HN 0.790 nan 8.360 nan 0.000 0.453 174 K N 0.318 120.724 120.400 0.010 0.000 2.009 174 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 174 K C 2.379 178.987 176.600 0.013 0.000 1.049 174 K CA 1.878 58.171 56.287 0.011 0.000 0.929 174 K CB -0.268 32.238 32.500 0.009 0.000 0.714 174 K HN 0.022 nan 8.250 nan 0.000 0.440 175 T N 0.648 115.210 114.554 0.013 0.000 2.746 175 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 175 T C 1.817 176.528 174.700 0.019 0.000 1.039 175 T CA 1.253 63.362 62.100 0.016 0.000 1.142 175 T CB -0.150 68.727 68.868 0.014 0.000 0.866 175 T HN 0.228 nan 8.240 nan 0.000 0.444 176 L N 0.682 121.916 121.223 0.018 0.000 2.027 176 L HA 0.173 4.513 4.340 -0.000 0.000 0.206 176 L C 2.268 179.153 176.870 0.024 0.000 1.074 176 L CA 1.574 56.426 54.840 0.021 0.000 0.745 176 L CB -0.624 41.446 42.059 0.017 0.000 0.898 176 L HN 0.353 nan 8.230 nan 0.000 0.433 177 I N -0.097 120.485 120.570 0.020 0.000 2.208 177 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 177 I C 2.043 178.175 176.117 0.025 0.000 1.097 177 I CA 1.248 62.560 61.300 0.020 0.000 1.363 177 I CB -0.496 37.513 38.000 0.016 0.000 1.051 177 I HN 0.386 nan 8.210 nan 0.000 0.413 178 N N 0.722 119.437 118.700 0.025 0.000 2.142 178 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 178 N C 1.802 177.337 175.510 0.041 0.000 1.023 178 N CA 1.106 54.173 53.050 0.028 0.000 0.852 178 N CB -0.307 38.195 38.487 0.024 0.000 0.998 178 N HN 0.175 nan 8.380 nan 0.000 0.424 179 K N 1.389 121.814 120.400 0.042 0.000 2.026 179 K HA 0.090 4.410 4.320 -0.000 0.000 0.208 179 K C 1.909 178.550 176.600 0.068 0.000 1.048 179 K CA 0.876 57.196 56.287 0.056 0.000 0.929 179 K CB -0.543 31.985 32.500 0.047 0.000 0.713 179 K HN 0.143 nan 8.250 nan 0.000 0.439 180 I N 0.503 121.105 120.570 0.053 0.000 2.208 180 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 180 I C 2.253 178.407 176.117 0.061 0.000 1.097 180 I CA 1.307 62.640 61.300 0.055 0.000 1.363 180 I CB -0.425 37.598 38.000 0.039 0.000 1.051 180 I HN 0.251 nan 8.210 nan 0.000 0.413 181 A N 0.181 123.031 122.820 0.049 0.000 1.908 181 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 181 A C 2.319 179.939 177.584 0.060 0.000 1.181 181 A CA 2.079 54.142 52.037 0.043 0.000 0.627 181 A CB -0.690 18.326 19.000 0.028 0.000 0.818 181 A HN 0.528 nan 8.150 nan 0.000 0.445 182 E N -0.101 120.150 120.200 0.086 0.000 2.038 182 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 182 E C 1.921 178.675 176.600 0.256 0.000 1.000 182 E CA 1.371 57.856 56.400 0.143 0.000 0.803 182 E CB -0.235 29.563 29.700 0.162 0.000 0.750 182 E HN 0.628 nan 8.360 nan 0.000 0.448 183 L N 0.564 121.928 121.223 0.236 0.000 2.201 183 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 183 L C 2.761 179.763 176.870 0.220 0.000 1.105 183 L CA 0.898 55.904 54.840 0.277 0.000 0.775 183 L CB -0.353 41.807 42.059 0.168 0.000 0.913 183 L HN 0.129 nan 8.230 nan 0.000 0.440 184 K N 0.770 121.250 120.400 0.133 0.000 2.057 184 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 184 K C 2.210 178.847 176.600 0.062 0.000 1.050 184 K CA 1.271 57.607 56.287 0.083 0.000 0.935 184 K CB 0.078 32.609 32.500 0.051 0.000 0.715 184 K HN 0.101 nan 8.250 nan 0.000 0.439 185 K N -0.350 120.071 120.400 0.035 0.000 2.147 185 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 185 K C 1.649 178.171 176.600 -0.129 0.000 1.049 185 K CA 1.140 57.386 56.287 -0.070 0.000 0.936 185 K CB -0.041 32.376 32.500 -0.138 0.000 0.722 185 K HN 0.082 nan 8.250 nan 0.000 0.446 186 F N 0.098 120.058 119.950 0.017 0.000 2.604 186 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 186 F C 1.501 177.316 175.800 0.024 0.000 1.131 186 F CA 1.115 59.130 58.000 0.025 0.000 1.457 186 F CB 0.265 39.300 39.000 0.059 0.000 1.095 186 F HN 0.264 nan 8.300 nan 0.000 0.574 187 G N 1.053 109.947 108.800 0.156 0.000 2.136 187 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 187 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 187 G C 0.938 175.895 174.900 0.094 0.000 0.989 187 G CA 0.481 45.637 45.100 0.092 0.000 0.682 187 G HN 0.590 nan 8.290 nan 0.000 0.522 188 I N -2.161 118.479 120.570 0.117 0.000 3.968 188 I HA 0.618 4.788 4.170 -0.000 0.000 0.328 188 I C 0.507 176.652 176.117 0.047 0.000 1.290 188 I CA -0.118 61.225 61.300 0.072 0.000 1.163 188 I CB 0.119 38.156 38.000 0.063 0.000 1.024 188 I HN 0.261 nan 8.210 nan 0.000 0.413 189 L N -0.624 120.633 121.223 0.058 0.000 2.403 189 L HA 0.917 5.257 4.340 -0.000 0.000 0.253 189 L C -0.465 176.429 176.870 0.040 0.000 1.045 189 L CA -0.382 54.483 54.840 0.043 0.000 0.845 189 L CB 1.445 43.529 42.059 0.042 0.000 1.447 189 L HN 0.141 nan 8.230 nan 0.000 0.411 190 T N -2.166 112.406 114.554 0.031 0.000 2.901 190 T HA 0.727 5.077 4.350 -0.000 0.000 0.293 190 T C -0.953 173.760 174.700 0.022 0.000 1.084 190 T CA -0.594 61.521 62.100 0.026 0.000 1.008 190 T CB 1.848 70.729 68.868 0.022 0.000 1.170 190 T HN 0.891 nan 8.240 nan 0.000 0.509 191 Q N 0.434 120.245 119.800 0.018 0.000 2.294 191 Q HA 0.528 4.868 4.340 -0.000 0.000 0.264 191 Q C -1.475 174.532 176.000 0.012 0.000 0.992 191 Q CA -0.571 55.241 55.803 0.015 0.000 0.747 191 Q CB 1.250 29.997 28.738 0.016 0.000 1.262 191 Q HN 0.642 nan 8.270 nan 0.000 0.452 192 K N 1.407 121.813 120.400 0.010 0.000 2.480 192 K HA 0.827 5.147 4.320 -0.000 0.000 0.258 192 K C -0.547 176.058 176.600 0.007 0.000 0.990 192 K CA -0.320 55.972 56.287 0.009 0.000 0.857 192 K CB 1.988 34.494 32.500 0.010 0.000 1.384 192 K HN 0.833 nan 8.250 nan 0.000 0.446 193 G N 1.151 109.955 108.800 0.006 0.000 2.782 193 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 193 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 193 G C 0.147 175.050 174.900 0.005 0.000 1.372 193 G CA -0.191 44.912 45.100 0.005 0.000 0.862 193 G HN 0.621 nan 8.290 nan 0.000 0.547 194 K N 0.204 120.607 120.400 0.004 0.000 2.228 194 K HA -0.021 4.298 4.320 -0.000 0.000 0.202 194 K C 1.897 178.499 176.600 0.003 0.000 1.051 194 K CA 1.553 57.842 56.287 0.003 0.000 0.960 194 K CB 0.000 32.502 32.500 0.003 0.000 0.743 194 K HN 0.671 nan 8.250 nan 0.000 0.458 195 D N 0.795 121.197 120.400 0.003 0.000 2.347 195 D HA -0.094 4.546 4.640 -0.000 0.000 0.213 195 D C 0.088 176.390 176.300 0.003 0.000 0.985 195 D CA 0.081 54.083 54.000 0.002 0.000 0.879 195 D CB -0.169 40.632 40.800 0.001 0.000 0.919 195 D HN 0.030 nan 8.370 nan 0.000 0.526 196 R N 0.287 120.790 120.500 0.004 0.000 3.525 196 R HA -0.193 4.146 4.340 -0.000 0.000 0.276 196 R C -0.213 176.091 176.300 0.007 0.000 1.116 196 R CA 0.955 57.059 56.100 0.006 0.000 0.745 196 R CB -2.200 28.104 30.300 0.006 0.000 1.185 196 R HN 0.551 nan 8.270 nan 0.000 0.454 197 K N -0.128 120.275 120.400 0.005 0.000 2.295 197 K HA 0.365 4.684 4.320 -0.000 0.000 0.270 197 K C 0.064 176.670 176.600 0.008 0.000 1.011 197 K CA -0.563 55.727 56.287 0.005 0.000 0.953 197 K CB 1.233 33.734 32.500 0.002 0.000 0.956 197 K HN -0.049 nan 8.250 nan 0.000 0.477 198 V N 2.924 122.844 119.914 0.010 0.000 2.407 198 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 198 V C -0.261 175.842 176.094 0.015 0.000 1.037 198 V CA -0.470 61.839 62.300 0.015 0.000 0.900 198 V CB 0.750 32.584 31.823 0.018 0.000 0.983 198 V HN 0.852 nan 8.190 nan 0.000 0.459 199 E N 3.769 123.980 120.200 0.018 0.000 2.293 199 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 199 E C -1.114 175.502 176.600 0.027 0.000 0.879 199 E CA -0.932 55.480 56.400 0.020 0.000 0.756 199 E CB 2.696 32.405 29.700 0.016 0.000 1.208 199 E HN 0.486 nan 8.360 nan 0.000 0.428 200 L N 2.731 123.975 121.223 0.035 0.000 2.483 200 L HA 0.073 4.413 4.340 -0.000 0.000 0.275 200 L C 0.566 177.456 176.870 0.034 0.000 1.220 200 L CA -0.082 54.780 54.840 0.036 0.000 0.833 200 L CB -0.109 41.984 42.059 0.057 0.000 1.102 200 L HN 0.609 nan 8.230 nan 0.000 0.490 201 N N 0.412 119.129 118.700 0.028 0.000 2.671 201 N HA 0.167 4.907 4.740 -0.000 0.000 0.303 201 N C 0.267 175.790 175.510 0.022 0.000 1.277 201 N CA -0.736 52.330 53.050 0.027 0.000 0.933 201 N CB 0.409 38.912 38.487 0.026 0.000 1.190 201 N HN 0.374 nan 8.380 nan 0.000 0.600 202 E N -0.770 119.443 120.200 0.021 0.000 2.153 202 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 202 E C 1.480 178.081 176.600 0.002 0.000 0.988 202 E CA 0.658 57.066 56.400 0.014 0.000 0.811 202 E CB -0.291 29.419 29.700 0.017 0.000 0.746 202 E HN 0.498 nan 8.360 nan 0.000 0.466 203 L N 0.318 121.546 121.223 0.008 0.000 2.046 203 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 203 L C 2.111 178.969 176.870 -0.019 0.000 1.077 203 L CA 2.256 57.098 54.840 0.004 0.000 0.747 203 L CB -1.042 41.033 42.059 0.026 0.000 0.896 203 L HN 0.180 nan 8.230 nan 0.000 0.432 204 G N -0.453 108.336 108.800 -0.018 0.000 2.442 204 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 204 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 204 G C 1.614 176.462 174.900 -0.086 0.000 1.141 204 G CA 1.111 46.178 45.100 -0.055 0.000 0.763 204 G HN 0.450 nan 8.290 nan 0.000 0.554 205 L N 0.367 121.557 121.223 -0.055 0.000 2.093 205 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 205 L C 2.659 179.460 176.870 -0.115 0.000 1.085 205 L CA 0.761 55.551 54.840 -0.084 0.000 0.755 205 L CB -0.387 41.654 42.059 -0.030 0.000 0.904 205 L HN 0.138 nan 8.230 nan 0.000 0.435 206 N N -0.258 118.392 118.700 -0.083 0.000 2.188 206 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 206 N C 1.913 177.359 175.510 -0.107 0.000 1.018 206 N CA 1.034 54.034 53.050 -0.083 0.000 0.858 206 N CB -0.298 38.156 38.487 -0.054 0.000 0.989 206 N HN 0.102 nan 8.380 nan 0.000 0.426 207 V N 1.958 121.792 119.914 -0.133 0.000 2.332 207 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 207 V C 2.293 178.238 176.094 -0.248 0.000 1.055 207 V CA 1.224 63.398 62.300 -0.211 0.000 1.038 207 V CB -0.378 31.237 31.823 -0.347 0.000 0.651 207 V HN 0.238 nan 8.190 nan 0.000 0.450 208 I N -0.308 120.117 120.570 -0.242 0.000 2.226 208 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 208 I C 2.606 178.602 176.117 -0.202 0.000 1.100 208 I CA 1.858 63.012 61.300 -0.242 0.000 1.374 208 I CB -0.452 37.374 38.000 -0.290 0.000 1.057 208 I HN 0.294 nan 8.210 nan 0.000 0.413 209 K N 1.352 121.643 120.400 -0.182 0.000 2.063 209 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 209 K C 2.180 178.717 176.600 -0.105 0.000 1.048 209 K CA 1.420 57.622 56.287 -0.141 0.000 0.928 209 K CB -0.070 32.360 32.500 -0.117 0.000 0.713 209 K HN 0.271 nan 8.250 nan 0.000 0.442 210 L N 0.814 121.980 121.223 -0.095 0.000 2.141 210 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 210 L C 1.268 178.104 176.870 -0.057 0.000 1.094 210 L CA 0.890 55.692 54.840 -0.064 0.000 0.763 210 L CB -0.152 41.880 42.059 -0.045 0.000 0.908 210 L HN 0.253 nan 8.230 nan 0.000 0.437 211 N N -0.262 118.389 118.700 -0.083 0.000 2.320 211 N HA 0.100 4.840 4.740 -0.000 0.000 0.237 211 N C 0.071 175.537 175.510 -0.074 0.000 1.129 211 N CA 0.066 53.077 53.050 -0.066 0.000 0.854 211 N CB 0.797 39.237 38.487 -0.079 0.000 1.083 211 N HN 0.319 nan 8.380 nan 0.000 0.504 212 K N 0.000 120.352 120.400 -0.080 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 212 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 212 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543