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 1yzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIVLFGDS ITAGYLDEAV SPVLVDLVKR DIAAMGLEEV AVINAGMPGD DATA SEQUENCE TTEDGLKRLN KEVLIEKPDE VVIFFGANDA SLDRNITVAT FRENLETMIH DATA SEQUENCE EIGSEKVILI TPPYADSGRR PERPQTRIKE LVKVAQEVGA AHNLPVIDLY DATA SEQUENCE KAMTVYPGTD EFLQADGLHF SQVGYELLGA LIVREIKGRL KPKQA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 2.848 123.347 120.500 -0.002 0.000 2.585 2 R HA 0.143 4.483 4.340 -0.001 0.000 0.275 2 R C -0.900 175.399 176.300 -0.001 0.000 1.018 2 R CA 0.557 56.656 56.100 -0.001 0.000 1.072 2 R CB 0.689 30.989 30.300 0.000 0.000 0.953 2 R HN 0.471 nan 8.270 nan 0.000 0.419 3 K N 4.400 124.799 120.400 -0.002 0.000 2.307 3 K HA 0.328 4.648 4.320 -0.001 0.000 0.263 3 K C -1.421 175.180 176.600 0.002 0.000 0.973 3 K CA -0.407 55.880 56.287 -0.001 0.000 0.846 3 K CB 0.939 33.435 32.500 -0.006 0.000 1.100 3 K HN 0.399 nan 8.250 nan 0.000 0.438 4 I N 4.499 125.074 120.570 0.007 0.000 2.406 4 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 4 I C -0.914 175.216 176.117 0.022 0.000 0.999 4 I CA -0.887 60.422 61.300 0.015 0.000 1.124 4 I CB 2.058 40.070 38.000 0.019 0.000 1.289 4 I HN 0.254 nan 8.210 nan 0.000 0.441 5 V N 6.996 126.927 119.914 0.028 0.000 2.398 5 V HA 0.394 4.514 4.120 -0.001 0.000 0.286 5 V C 0.024 176.173 176.094 0.091 0.000 1.026 5 V CA -0.689 61.636 62.300 0.042 0.000 0.868 5 V CB 1.583 33.409 31.823 0.005 0.000 0.982 5 V HN 0.440 nan 8.190 nan 0.000 0.443 6 L N 5.748 127.035 121.223 0.106 0.000 2.268 6 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 6 L C -0.726 176.274 176.870 0.216 0.000 1.064 6 L CA -0.080 54.844 54.840 0.141 0.000 0.824 6 L CB 0.382 42.504 42.059 0.106 0.000 1.202 6 L HN 0.508 nan 8.230 nan 0.000 0.433 7 F N 3.349 123.326 119.950 0.045 0.000 2.375 7 F HA 0.806 5.332 4.527 -0.002 0.000 0.361 7 F C 0.316 176.037 175.800 -0.132 0.000 1.117 7 F CA -0.776 57.259 58.000 0.058 0.000 1.037 7 F CB 1.185 40.288 39.000 0.173 0.000 1.192 7 F HN 0.433 nan 8.300 nan 0.000 0.452 8 G N 5.183 113.623 108.800 -0.601 0.000 2.494 8 G HA2 0.299 4.259 3.960 -0.001 0.000 0.308 8 G HA3 0.299 4.259 3.960 -0.001 0.000 0.308 8 G C -1.397 172.810 174.900 -1.156 0.000 1.263 8 G CA -0.289 43.972 45.100 -1.399 0.000 0.840 8 G HN 0.505 nan 8.290 nan 0.000 0.479 9 D N -0.935 118.868 120.400 -0.995 0.000 2.424 9 D HA 0.312 4.952 4.640 -0.001 0.000 0.239 9 D C 1.854 177.936 176.300 -0.362 0.000 1.246 9 D CA 0.614 54.293 54.000 -0.535 0.000 1.129 9 D CB -0.288 40.272 40.800 -0.401 0.000 1.199 9 D HN 0.242 nan 8.370 nan 0.000 0.584 10 S N -0.097 115.421 115.700 -0.303 0.000 2.353 10 S HA -0.117 4.353 4.470 -0.001 0.000 0.222 10 S C 2.235 176.733 174.600 -0.170 0.000 1.035 10 S CA 1.083 59.167 58.200 -0.193 0.000 1.025 10 S CB -0.590 62.478 63.200 -0.219 0.000 0.902 10 S HN 0.392 nan 8.310 nan 0.000 0.440 11 I N 1.525 121.888 120.570 -0.345 0.000 2.226 11 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 11 I C 2.585 178.692 176.117 -0.017 0.000 1.100 11 I CA 1.163 62.291 61.300 -0.286 0.000 1.374 11 I CB -0.803 36.755 38.000 -0.736 0.000 1.057 11 I HN 0.265 nan 8.210 nan 0.000 0.413 12 T N 0.634 115.117 114.554 -0.119 0.000 2.684 12 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 12 T C 2.026 176.774 174.700 0.080 0.000 1.036 12 T CA 1.635 63.758 62.100 0.038 0.000 1.148 12 T CB -0.324 68.503 68.868 -0.068 0.000 0.863 12 T HN 0.488 nan 8.240 nan 0.000 0.436 13 A N 0.976 123.808 122.820 0.020 0.000 1.968 13 A HA 0.389 4.708 4.320 -0.001 0.000 0.217 13 A C 1.589 179.220 177.584 0.078 0.000 1.169 13 A CA 1.281 53.342 52.037 0.042 0.000 0.638 13 A CB -0.783 18.226 19.000 0.015 0.000 0.812 13 A HN 0.529 nan 8.150 nan 0.000 0.446 14 G N -2.826 106.052 108.800 0.129 0.000 2.828 14 G HA2 0.490 4.450 3.960 -0.001 0.000 0.244 14 G HA3 0.490 4.450 3.960 -0.001 0.000 0.244 14 G C -1.184 173.789 174.900 0.122 0.000 1.365 14 G CA -0.349 44.837 45.100 0.144 0.000 1.041 14 G HN 0.445 nan 8.290 nan 0.000 0.560 15 Y N -0.881 119.356 120.300 -0.105 0.000 2.357 15 Y HA 0.402 4.951 4.550 -0.001 0.000 0.319 15 Y C 0.342 176.197 175.900 -0.074 0.000 1.225 15 Y CA -0.974 56.865 58.100 -0.434 0.000 1.095 15 Y CB 0.043 38.233 38.460 -0.450 0.000 1.302 15 Y HN 0.804 nan 8.280 nan 0.000 0.429 16 L N 2.425 123.365 121.223 -0.472 0.000 6.412 16 L HA -0.414 3.926 4.340 -0.001 0.000 0.053 16 L C 0.501 177.341 176.870 -0.050 0.000 2.199 16 L CA 1.594 56.273 54.840 -0.269 0.000 1.611 16 L CB -0.638 41.126 42.059 -0.491 0.000 2.801 16 L HN 0.718 nan 8.230 nan 0.000 1.044 17 D N 0.151 120.474 120.400 -0.128 0.000 2.339 17 D HA 0.053 4.692 4.640 -0.001 0.000 0.217 17 D C 0.145 176.358 176.300 -0.146 0.000 1.050 17 D CA 0.305 54.180 54.000 -0.209 0.000 0.856 17 D CB 0.127 40.808 40.800 -0.198 0.000 0.922 17 D HN 0.276 nan 8.370 nan 0.000 0.518 18 E N 0.633 120.800 120.200 -0.056 0.000 2.338 18 E HA 0.262 4.612 4.350 -0.001 0.000 0.272 18 E C 0.731 177.358 176.600 0.045 0.000 1.029 18 E CA -0.208 56.191 56.400 -0.002 0.000 0.872 18 E CB 1.576 31.296 29.700 0.033 0.000 1.015 18 E HN -0.012 nan 8.360 nan 0.000 0.417 19 A N 3.093 125.938 122.820 0.042 0.000 1.975 19 A HA 0.072 4.392 4.320 -0.001 0.000 0.215 19 A C 0.730 178.353 177.584 0.066 0.000 1.170 19 A CA 0.420 52.501 52.037 0.074 0.000 0.656 19 A CB 0.644 19.678 19.000 0.057 0.000 0.821 19 A HN 0.313 nan 8.150 nan 0.000 0.449 20 V N 0.180 120.124 119.914 0.049 0.000 2.483 20 V HA 0.619 4.738 4.120 -0.001 0.000 0.297 20 V C -0.581 175.536 176.094 0.038 0.000 1.027 20 V CA -0.144 62.181 62.300 0.042 0.000 0.855 20 V CB 1.388 33.231 31.823 0.032 0.000 0.995 20 V HN 0.329 nan 8.190 nan 0.000 0.424 21 S N 5.759 121.479 115.700 0.033 0.000 2.533 21 S HA 0.631 5.101 4.470 -0.001 0.000 0.271 21 S C -2.374 172.215 174.600 -0.018 0.000 1.143 21 S CA -0.933 57.276 58.200 0.014 0.000 0.891 21 S CB 2.583 65.807 63.200 0.041 0.000 1.105 21 S HN 0.541 nan 8.310 nan 0.000 0.468 22 P HA 0.119 nan 4.420 nan 0.000 0.245 22 P C 1.353 178.594 177.300 -0.099 0.000 1.212 22 P CA 0.191 63.261 63.100 -0.050 0.000 0.774 22 P CB 0.017 31.692 31.700 -0.042 0.000 0.999 23 V N 0.593 120.397 119.914 -0.184 0.000 2.287 23 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 23 V C 2.516 178.473 176.094 -0.228 0.000 1.053 23 V CA 1.690 63.788 62.300 -0.338 0.000 1.027 23 V CB -1.046 30.280 31.823 -0.828 0.000 0.646 23 V HN 0.103 nan 8.190 nan 0.000 0.447 24 L N -0.356 120.790 121.223 -0.129 0.000 2.056 24 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 24 L C 2.342 179.220 176.870 0.014 0.000 1.078 24 L CA 1.712 56.559 54.840 0.013 0.000 0.749 24 L CB -0.494 41.658 42.059 0.154 0.000 0.901 24 L HN 0.100 nan 8.230 nan 0.000 0.433 25 V N 0.131 120.045 119.914 0.001 0.000 2.287 25 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 25 V C 2.285 178.371 176.094 -0.012 0.000 1.053 25 V CA 2.081 64.384 62.300 0.004 0.000 1.027 25 V CB -0.772 31.054 31.823 0.004 0.000 0.646 25 V HN 0.464 nan 8.190 nan 0.000 0.447 26 D N -0.264 120.113 120.400 -0.038 0.000 2.123 26 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 26 D C 2.017 178.295 176.300 -0.038 0.000 0.992 26 D CA 1.268 55.242 54.000 -0.044 0.000 0.833 26 D CB -0.315 40.444 40.800 -0.069 0.000 0.954 26 D HN 0.412 nan 8.370 nan 0.000 0.455 27 L N 0.398 121.594 121.223 -0.045 0.000 2.017 27 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 27 L C 2.233 179.105 176.870 0.004 0.000 1.073 27 L CA 1.028 55.855 54.840 -0.021 0.000 0.745 27 L CB -0.113 41.941 42.059 -0.009 0.000 0.894 27 L HN -0.118 nan 8.230 nan 0.000 0.432 28 V N 0.310 120.232 119.914 0.014 0.000 2.295 28 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 28 V C 2.562 178.661 176.094 0.009 0.000 1.049 28 V CA 2.183 64.494 62.300 0.018 0.000 1.024 28 V CB -0.636 31.203 31.823 0.026 0.000 0.648 28 V HN 0.458 nan 8.190 nan 0.000 0.447 29 K N -0.228 120.174 120.400 0.004 0.000 2.063 29 K HA -0.232 4.087 4.320 -0.001 0.000 0.208 29 K C 2.384 178.983 176.600 -0.001 0.000 1.048 29 K CA 1.745 58.033 56.287 0.001 0.000 0.928 29 K CB -0.279 32.219 32.500 -0.003 0.000 0.713 29 K HN 0.316 nan 8.250 nan 0.000 0.442 30 R N 1.191 121.689 120.500 -0.004 0.000 2.073 30 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 30 R C 1.516 177.817 176.300 0.002 0.000 1.134 30 R CA 1.989 58.087 56.100 -0.004 0.000 0.952 30 R CB -0.041 30.253 30.300 -0.009 0.000 0.850 30 R HN 0.111 nan 8.270 nan 0.000 0.433 31 D N 0.263 120.666 120.400 0.006 0.000 2.144 31 D HA -0.122 4.518 4.640 -0.001 0.000 0.200 31 D C 1.888 178.192 176.300 0.007 0.000 0.978 31 D CA 1.100 55.105 54.000 0.009 0.000 0.833 31 D CB -0.078 40.730 40.800 0.014 0.000 0.961 31 D HN 0.321 nan 8.370 nan 0.000 0.470 32 I N 1.118 121.692 120.570 0.006 0.000 2.179 32 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 32 I C 2.467 178.586 176.117 0.003 0.000 1.088 32 I CA 1.139 62.442 61.300 0.005 0.000 1.357 32 I CB -0.224 37.779 38.000 0.005 0.000 1.051 32 I HN -0.072 nan 8.210 nan 0.000 0.409 33 A N 0.710 123.531 122.820 0.002 0.000 1.908 33 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 33 A C 2.523 180.108 177.584 0.002 0.000 1.181 33 A CA 1.947 53.985 52.037 0.001 0.000 0.627 33 A CB -0.942 18.058 19.000 0.000 0.000 0.818 33 A HN 0.452 nan 8.150 nan 0.000 0.445 34 A N -0.720 122.102 122.820 0.003 0.000 1.978 34 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 34 A C 2.080 179.667 177.584 0.004 0.000 1.170 34 A CA 1.712 53.751 52.037 0.004 0.000 0.636 34 A CB -0.546 18.457 19.000 0.005 0.000 0.810 34 A HN 0.546 nan 8.150 nan 0.000 0.448 35 M N -1.081 118.521 119.600 0.004 0.000 2.659 35 M HA 0.130 4.610 4.480 -0.001 0.000 0.243 35 M C 1.301 177.602 176.300 0.003 0.000 1.111 35 M CA 0.728 56.030 55.300 0.004 0.000 1.070 35 M CB -0.009 32.594 32.600 0.004 0.000 1.525 35 M HN 0.624 nan 8.290 nan 0.000 0.517 36 G N 1.514 110.316 108.800 0.002 0.000 2.160 36 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.251 36 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.251 36 G C -0.024 174.877 174.900 0.002 0.000 1.008 36 G CA -0.098 45.003 45.100 0.002 0.000 0.724 36 G HN 0.417 nan 8.290 nan 0.000 0.514 37 L N 0.411 121.635 121.223 0.002 0.000 2.439 37 L HA 0.484 4.824 4.340 -0.001 0.000 0.259 37 L C 1.337 178.208 176.870 0.001 0.000 1.129 37 L CA -0.947 53.895 54.840 0.002 0.000 0.803 37 L CB 0.610 42.670 42.059 0.002 0.000 1.161 37 L HN 0.528 nan 8.230 nan 0.000 0.462 38 E N 0.674 120.875 120.200 0.001 0.000 2.459 38 E HA -0.053 4.297 4.350 -0.001 0.000 0.264 38 E C -0.419 176.181 176.600 0.001 0.000 1.055 38 E CA -0.361 56.039 56.400 0.001 0.000 0.957 38 E CB 0.618 30.318 29.700 0.001 0.000 0.952 38 E HN 0.493 nan 8.360 nan 0.000 0.448 39 E N 1.385 121.586 120.200 0.000 0.000 2.392 39 E HA 0.138 4.488 4.350 -0.001 0.000 0.264 39 E C -0.534 176.066 176.600 0.000 0.000 1.024 39 E CA -0.427 55.973 56.400 0.000 0.000 0.903 39 E CB 1.018 30.717 29.700 -0.001 0.000 0.963 39 E HN 0.439 nan 8.360 nan 0.000 0.432 40 V N 0.367 120.282 119.914 0.001 0.000 2.962 40 V HA 0.823 4.942 4.120 -0.001 0.000 0.313 40 V C -0.624 175.471 176.094 0.002 0.000 1.099 40 V CA -0.869 61.432 62.300 0.002 0.000 0.971 40 V CB 1.606 33.431 31.823 0.004 0.000 1.028 40 V HN 0.722 nan 8.190 nan 0.000 0.430 41 A N 3.104 125.926 122.820 0.002 0.000 2.276 41 A HA 0.803 5.123 4.320 -0.001 0.000 0.300 41 A C -0.411 177.177 177.584 0.006 0.000 1.235 41 A CA -0.515 51.523 52.037 0.002 0.000 0.867 41 A CB 0.752 19.752 19.000 0.000 0.000 1.137 41 A HN 1.391 nan 8.150 nan 0.000 0.527 42 V N 4.579 124.497 119.914 0.008 0.000 2.487 42 V HA 0.429 4.549 4.120 -0.001 0.000 0.298 42 V C -0.536 175.568 176.094 0.016 0.000 1.028 42 V CA -0.528 61.781 62.300 0.014 0.000 0.860 42 V CB 1.440 33.273 31.823 0.016 0.000 0.991 42 V HN 0.710 nan 8.190 nan 0.000 0.427 43 I N 3.627 124.210 120.570 0.022 0.000 2.433 43 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 43 I C -0.033 176.109 176.117 0.042 0.000 1.001 43 I CA -0.594 60.720 61.300 0.025 0.000 1.119 43 I CB 1.849 39.859 38.000 0.016 0.000 1.289 43 I HN 0.565 nan 8.210 nan 0.000 0.438 44 N N 5.122 123.847 118.700 0.042 0.000 2.415 44 N HA 0.300 5.040 4.740 -0.001 0.000 0.246 44 N C 0.009 175.563 175.510 0.074 0.000 1.078 44 N CA 0.020 53.105 53.050 0.058 0.000 0.942 44 N CB 1.351 39.866 38.487 0.047 0.000 1.140 44 N HN 0.722 nan 8.380 nan 0.000 0.501 45 A N 2.667 125.555 122.820 0.115 0.000 2.842 45 A HA 0.399 4.719 4.320 -0.001 0.000 0.298 45 A C 0.884 178.594 177.584 0.211 0.000 1.293 45 A CA -0.549 51.592 52.037 0.173 0.000 0.959 45 A CB -0.323 18.795 19.000 0.197 0.000 1.119 45 A HN 0.548 nan 8.150 nan 0.000 0.564 46 G N -0.566 108.290 108.800 0.093 0.000 2.539 46 G HA2 0.501 4.460 3.960 -0.001 0.000 0.258 46 G HA3 0.501 4.460 3.960 -0.001 0.000 0.258 46 G C -0.547 174.366 174.900 0.021 0.000 1.202 46 G CA -0.253 44.845 45.100 -0.003 0.000 0.851 46 G HN 0.374 nan 8.290 nan 0.000 0.556 47 M N 2.134 121.720 119.600 -0.025 0.000 2.224 47 M HA 0.428 4.908 4.480 -0.001 0.000 0.281 47 M C -2.603 173.686 176.300 -0.019 0.000 1.025 47 M CA -2.625 52.684 55.300 0.015 0.000 0.954 47 M CB 2.397 35.038 32.600 0.068 0.000 1.639 47 M HN 0.141 nan 8.290 nan 0.000 0.461 48 P HA 0.265 nan 4.420 nan 0.000 0.262 48 P C 0.773 178.072 177.300 -0.002 0.000 1.182 48 P CA 1.382 64.482 63.100 -0.000 0.000 0.761 48 P CB 0.395 32.114 31.700 0.033 0.000 0.795 49 G N 2.005 110.789 108.800 -0.026 0.000 2.179 49 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 49 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 49 G C 0.032 174.931 174.900 -0.001 0.000 0.977 49 G CA -0.152 44.940 45.100 -0.014 0.000 0.641 49 G HN 0.506 nan 8.290 nan 0.000 0.533 50 D N 1.486 121.893 120.400 0.011 0.000 2.414 50 D HA 0.498 5.138 4.640 -0.001 0.000 0.242 50 D C 1.358 177.726 176.300 0.113 0.000 1.129 50 D CA 1.151 55.199 54.000 0.081 0.000 0.885 50 D CB 0.949 41.851 40.800 0.169 0.000 1.198 50 D HN 0.481 nan 8.370 nan 0.000 0.437 51 T N -1.984 112.627 114.554 0.094 0.000 2.910 51 T HA 0.320 4.669 4.350 -0.001 0.000 0.279 51 T C 1.573 176.270 174.700 -0.006 0.000 0.989 51 T CA -0.201 61.952 62.100 0.087 0.000 0.968 51 T CB 0.998 69.886 68.868 0.033 0.000 1.135 51 T HN 0.373 nan 8.240 nan 0.000 0.562 52 T N -2.106 112.375 114.554 -0.121 0.000 2.833 52 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 52 T C 1.609 176.120 174.700 -0.314 0.000 1.054 52 T CA 1.480 63.283 62.100 -0.494 0.000 1.135 52 T CB -0.639 68.005 68.868 -0.373 0.000 0.869 52 T HN 0.785 nan 8.240 nan 0.000 0.466 53 E N 1.275 121.395 120.200 -0.134 0.000 2.051 53 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 53 E C 1.767 178.334 176.600 -0.055 0.000 0.991 53 E CA 1.554 57.907 56.400 -0.078 0.000 0.799 53 E CB -0.165 29.515 29.700 -0.033 0.000 0.748 53 E HN 0.509 nan 8.360 nan 0.000 0.449 54 D N -0.160 120.220 120.400 -0.032 0.000 2.092 54 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 54 D C 1.915 178.235 176.300 0.033 0.000 0.994 54 D CA 1.401 55.410 54.000 0.015 0.000 0.828 54 D CB -0.758 40.069 40.800 0.046 0.000 0.963 54 D HN 0.386 nan 8.370 nan 0.000 0.450 55 G N 1.244 110.022 108.800 -0.037 0.000 2.469 55 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 55 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 55 G C 1.854 176.848 174.900 0.156 0.000 1.150 55 G CA 0.481 45.569 45.100 -0.021 0.000 0.763 55 G HN 0.249 nan 8.290 nan 0.000 0.561 56 L N -0.043 121.175 121.223 -0.008 0.000 2.079 56 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 56 L C 2.955 179.865 176.870 0.067 0.000 1.081 56 L CA 1.278 56.144 54.840 0.045 0.000 0.752 56 L CB -0.241 41.799 42.059 -0.032 0.000 0.896 56 L HN 0.215 nan 8.230 nan 0.000 0.433 57 K N 0.295 120.727 120.400 0.055 0.000 2.209 57 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 57 K C 1.702 178.342 176.600 0.067 0.000 1.048 57 K CA 1.280 57.596 56.287 0.049 0.000 0.940 57 K CB -0.040 32.484 32.500 0.040 0.000 0.729 57 K HN 0.492 nan 8.250 nan 0.000 0.451 58 R N 0.176 120.746 120.500 0.117 0.000 2.437 58 R HA 0.189 4.529 4.340 -0.001 0.000 0.257 58 R C 1.896 178.237 176.300 0.068 0.000 0.927 58 R CA -0.106 56.059 56.100 0.108 0.000 1.078 58 R CB -0.322 30.064 30.300 0.143 0.000 1.161 58 R HN 0.014 nan 8.270 nan 0.000 0.529 59 L N 1.557 122.819 121.223 0.065 0.000 2.012 59 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 59 L C 2.225 179.002 176.870 -0.157 0.000 1.073 59 L CA 1.898 56.657 54.840 -0.135 0.000 0.748 59 L CB -0.416 41.631 42.059 -0.021 0.000 0.891 59 L HN 0.432 nan 8.230 nan 0.000 0.431 60 N N 0.048 118.708 118.700 -0.067 0.000 2.058 60 N HA -0.296 4.444 4.740 -0.001 0.000 0.191 60 N C 1.970 177.443 175.510 -0.061 0.000 1.037 60 N CA 1.969 54.983 53.050 -0.060 0.000 0.848 60 N CB -0.015 38.455 38.487 -0.028 0.000 1.021 60 N HN 0.241 nan 8.380 nan 0.000 0.422 61 K N 1.144 121.521 120.400 -0.039 0.000 2.057 61 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 61 K C 1.572 178.148 176.600 -0.040 0.000 1.050 61 K CA 1.512 57.782 56.287 -0.028 0.000 0.935 61 K CB -0.072 32.425 32.500 -0.005 0.000 0.715 61 K HN 0.292 nan 8.250 nan 0.000 0.439 62 E N -0.763 119.404 120.200 -0.055 0.000 2.400 62 E HA 0.030 4.380 4.350 -0.001 0.000 0.195 62 E C 1.387 177.912 176.600 -0.124 0.000 1.012 62 E CA 0.473 56.840 56.400 -0.054 0.000 0.875 62 E CB 0.628 30.331 29.700 0.006 0.000 0.859 62 E HN 0.091 nan 8.360 nan 0.000 0.498 63 V N 0.402 120.186 119.914 -0.217 0.000 2.840 63 V HA -0.032 4.088 4.120 -0.001 0.000 0.234 63 V C 2.014 178.008 176.094 -0.166 0.000 1.159 63 V CA 0.300 62.438 62.300 -0.271 0.000 1.194 63 V CB -0.178 31.309 31.823 -0.560 0.000 0.971 63 V HN 0.146 nan 8.190 nan 0.000 0.494 64 L N 0.207 121.341 121.223 -0.150 0.000 2.046 64 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 64 L C 2.422 179.251 176.870 -0.068 0.000 1.077 64 L CA 1.259 56.039 54.840 -0.099 0.000 0.747 64 L CB -0.470 41.539 42.059 -0.083 0.000 0.896 64 L HN 0.280 nan 8.230 nan 0.000 0.432 65 I N -0.163 120.370 120.570 -0.061 0.000 2.567 65 I HA -0.185 3.984 4.170 -0.001 0.000 0.257 65 I C 2.272 178.366 176.117 -0.037 0.000 1.184 65 I CA 1.129 62.404 61.300 -0.041 0.000 1.451 65 I CB -1.028 36.953 38.000 -0.033 0.000 1.089 65 I HN 0.333 nan 8.210 nan 0.000 0.441 66 E N 1.339 121.512 120.200 -0.045 0.000 2.418 66 E HA -0.112 4.238 4.350 -0.001 0.000 0.197 66 E C 0.224 176.805 176.600 -0.032 0.000 1.026 66 E CA 0.025 56.404 56.400 -0.035 0.000 0.862 66 E CB -0.019 29.659 29.700 -0.038 0.000 0.799 66 E HN 0.272 nan 8.360 nan 0.000 0.518 67 K N 0.905 121.283 120.400 -0.037 0.000 3.689 67 K HA -0.146 4.174 4.320 -0.001 0.000 0.276 67 K C -2.407 174.176 176.600 -0.029 0.000 0.932 67 K CA 0.396 56.663 56.287 -0.033 0.000 0.758 67 K CB -1.719 30.766 32.500 -0.025 0.000 1.500 67 K HN 0.298 nan 8.250 nan 0.000 0.448 68 P HA 0.119 nan 4.420 nan 0.000 0.275 68 P C 0.388 177.676 177.300 -0.020 0.000 1.228 68 P CA -0.132 62.953 63.100 -0.026 0.000 0.786 68 P CB 0.761 32.442 31.700 -0.032 0.000 0.927 69 D N 0.755 121.148 120.400 -0.012 0.000 2.213 69 D HA 0.013 4.653 4.640 -0.001 0.000 0.205 69 D C 0.278 176.576 176.300 -0.004 0.000 0.961 69 D CA 1.271 55.266 54.000 -0.008 0.000 0.853 69 D CB 0.714 41.511 40.800 -0.005 0.000 0.967 69 D HN 0.537 nan 8.370 nan 0.000 0.496 70 E N -0.170 120.030 120.200 0.001 0.000 2.356 70 E HA 0.455 4.804 4.350 -0.001 0.000 0.275 70 E C -1.419 175.192 176.600 0.019 0.000 0.904 70 E CA -0.581 55.825 56.400 0.010 0.000 0.757 70 E CB 3.528 33.236 29.700 0.014 0.000 1.232 70 E HN -0.277 nan 8.360 nan 0.000 0.442 71 V N 2.338 122.273 119.914 0.035 0.000 2.525 71 V HA 0.277 4.397 4.120 -0.001 0.000 0.299 71 V C -0.570 175.586 176.094 0.103 0.000 1.034 71 V CA -0.842 61.499 62.300 0.069 0.000 0.863 71 V CB 1.822 33.684 31.823 0.065 0.000 0.999 71 V HN 0.426 nan 8.190 nan 0.000 0.423 72 V N 6.493 126.481 119.914 0.123 0.000 2.385 72 V HA 0.445 4.564 4.120 -0.001 0.000 0.269 72 V C 0.006 176.221 176.094 0.202 0.000 1.043 72 V CA -0.197 62.177 62.300 0.122 0.000 0.906 72 V CB 1.271 33.142 31.823 0.080 0.000 0.995 72 V HN 0.656 nan 8.190 nan 0.000 0.467 73 I N 6.052 126.750 120.570 0.214 0.000 2.330 73 I HA 0.384 4.554 4.170 -0.001 0.000 0.289 73 I C -0.788 175.505 176.117 0.292 0.000 1.001 73 I CA -0.229 61.247 61.300 0.294 0.000 1.193 73 I CB 1.201 39.384 38.000 0.305 0.000 1.345 73 I HN 0.528 nan 8.210 nan 0.000 0.461 74 F N 8.885 128.799 119.950 -0.060 0.000 2.809 74 F HA 0.528 5.055 4.527 -0.001 0.000 0.369 74 F C -1.664 173.925 175.800 -0.351 0.000 1.225 74 F CA -1.340 56.579 58.000 -0.135 0.000 1.201 74 F CB 0.317 39.217 39.000 -0.166 0.000 1.527 74 F HN 0.121 nan 8.300 nan 0.000 0.565 75 F N 1.279 121.233 119.950 0.006 0.000 2.575 75 F HA 0.762 5.288 4.527 -0.001 0.000 0.330 75 F C 1.019 176.870 175.800 0.085 0.000 1.056 75 F CA 0.016 57.962 58.000 -0.090 0.000 0.964 75 F CB 2.312 41.293 39.000 -0.031 0.000 1.258 75 F HN 0.374 nan 8.300 nan 0.000 0.484 76 G N -0.174 108.734 108.800 0.180 0.000 3.211 76 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.202 76 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.202 76 G C 1.076 175.881 174.900 -0.158 0.000 1.035 76 G CA 0.222 45.301 45.100 -0.035 0.000 0.846 76 G HN 0.941 nan 8.290 nan 0.000 0.464 77 A N 1.109 123.827 122.820 -0.170 0.000 1.940 77 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 77 A C 1.889 179.384 177.584 -0.148 0.000 1.176 77 A CA 2.407 54.339 52.037 -0.175 0.000 0.631 77 A CB -0.609 18.239 19.000 -0.254 0.000 0.814 77 A HN 0.588 nan 8.150 nan 0.000 0.446 78 N N -0.517 118.109 118.700 -0.124 0.000 2.336 78 N HA -0.016 4.724 4.740 -0.001 0.000 0.177 78 N C 0.899 176.367 175.510 -0.071 0.000 1.018 78 N CA 0.940 53.940 53.050 -0.083 0.000 0.878 78 N CB -0.152 38.303 38.487 -0.052 0.000 0.997 78 N HN 0.447 nan 8.380 nan 0.000 0.433 79 D N 0.908 121.266 120.400 -0.071 0.000 2.218 79 D HA -0.097 4.542 4.640 -0.001 0.000 0.204 79 D C 1.745 177.942 176.300 -0.172 0.000 0.976 79 D CA 0.881 54.824 54.000 -0.095 0.000 0.853 79 D CB -0.115 40.634 40.800 -0.085 0.000 0.939 79 D HN 0.308 nan 8.370 nan 0.000 0.481 80 A N 0.202 122.895 122.820 -0.211 0.000 2.066 80 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 80 A C 1.448 178.959 177.584 -0.122 0.000 1.157 80 A CA 0.319 52.238 52.037 -0.196 0.000 0.670 80 A CB -0.189 18.694 19.000 -0.195 0.000 0.804 80 A HN 0.197 nan 8.150 nan 0.000 0.453 81 S N -0.269 115.372 115.700 -0.097 0.000 2.533 81 S HA 0.305 4.775 4.470 -0.001 0.000 0.282 81 S C 0.924 175.492 174.600 -0.053 0.000 1.304 81 S CA -0.507 57.652 58.200 -0.068 0.000 1.063 81 S CB 0.140 63.306 63.200 -0.058 0.000 0.881 81 S HN 0.368 nan 8.310 nan 0.000 0.493 82 L N 3.508 124.704 121.223 -0.045 0.000 2.465 82 L HA 0.016 4.356 4.340 -0.001 0.000 0.224 82 L C 1.157 178.012 176.870 -0.025 0.000 1.145 82 L CA 0.503 55.322 54.840 -0.034 0.000 0.834 82 L CB -0.275 41.767 42.059 -0.029 0.000 0.944 82 L HN 0.588 nan 8.230 nan 0.000 0.451 83 D N -0.601 119.784 120.400 -0.024 0.000 2.355 83 D HA 0.023 4.663 4.640 -0.001 0.000 0.218 83 D C 1.053 177.343 176.300 -0.016 0.000 1.004 83 D CA 0.479 54.469 54.000 -0.017 0.000 0.880 83 D CB 0.291 41.082 40.800 -0.015 0.000 0.911 83 D HN 0.113 nan 8.370 nan 0.000 0.528 84 R N 0.041 120.528 120.500 -0.021 0.000 2.843 84 R HA 0.405 4.744 4.340 -0.001 0.000 0.232 84 R C 0.076 176.367 176.300 -0.014 0.000 1.305 84 R CA -0.559 55.531 56.100 -0.016 0.000 1.096 84 R CB -0.124 30.164 30.300 -0.020 0.000 1.455 84 R HN -0.084 nan 8.270 nan 0.000 0.520 85 N N 0.089 118.784 118.700 -0.008 0.000 2.535 85 N HA 0.272 5.011 4.740 -0.001 0.000 0.294 85 N C -0.815 174.695 175.510 -0.000 0.000 1.408 85 N CA -0.065 52.982 53.050 -0.005 0.000 0.927 85 N CB 0.615 39.100 38.487 -0.003 0.000 1.276 85 N HN 0.136 nan 8.380 nan 0.000 0.505 86 I N 1.565 122.135 120.570 -0.000 0.000 2.382 86 I HA 0.194 4.363 4.170 -0.001 0.000 0.286 86 I C 0.963 177.087 176.117 0.012 0.000 1.002 86 I CA -0.585 60.725 61.300 0.017 0.000 1.135 86 I CB 0.984 39.007 38.000 0.038 0.000 1.288 86 I HN 0.113 nan 8.210 nan 0.000 0.448 87 T N 2.292 116.860 114.554 0.023 0.000 2.828 87 T HA 0.352 4.702 4.350 -0.001 0.000 0.290 87 T C 1.473 176.202 174.700 0.048 0.000 1.019 87 T CA -0.611 61.501 62.100 0.020 0.000 1.031 87 T CB 1.758 70.637 68.868 0.017 0.000 1.001 87 T HN 0.247 nan 8.240 nan 0.000 0.531 88 V N 1.846 121.780 119.914 0.034 0.000 2.287 88 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 88 V C 3.121 179.282 176.094 0.112 0.000 1.053 88 V CA 2.462 64.802 62.300 0.066 0.000 1.027 88 V CB -1.677 30.164 31.823 0.031 0.000 0.646 88 V HN 1.092 nan 8.190 nan 0.000 0.447 89 A N -0.519 122.340 122.820 0.065 0.000 1.933 89 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 89 A C 2.380 179.994 177.584 0.049 0.000 1.175 89 A CA 2.483 54.550 52.037 0.051 0.000 0.628 89 A CB -0.918 18.097 19.000 0.026 0.000 0.814 89 A HN 0.523 nan 8.150 nan 0.000 0.444 90 T N -0.946 113.641 114.554 0.056 0.000 2.821 90 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 90 T C 1.585 176.321 174.700 0.061 0.000 1.046 90 T CA 1.406 63.530 62.100 0.041 0.000 1.139 90 T CB -0.373 68.515 68.868 0.033 0.000 0.871 90 T HN 0.475 nan 8.240 nan 0.000 0.454 91 F N 2.301 122.228 119.950 -0.038 0.000 2.095 91 F HA -0.078 4.449 4.527 -0.001 0.000 0.298 91 F C 2.524 178.305 175.800 -0.032 0.000 1.104 91 F CA 1.353 59.327 58.000 -0.043 0.000 1.232 91 F CB -0.224 38.758 39.000 -0.030 0.000 0.987 91 F HN -0.085 nan 8.300 nan 0.000 0.475 92 R N 0.399 120.906 120.500 0.010 0.000 2.070 92 R HA -0.217 4.122 4.340 -0.001 0.000 0.233 92 R C 2.381 178.614 176.300 -0.113 0.000 1.137 92 R CA 1.977 58.032 56.100 -0.075 0.000 0.945 92 R CB -0.646 29.670 30.300 0.027 0.000 0.845 92 R HN 0.472 nan 8.270 nan 0.000 0.430 93 E N -0.061 120.099 120.200 -0.066 0.000 2.085 93 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 93 E C 1.533 178.068 176.600 -0.107 0.000 0.994 93 E CA 1.464 57.825 56.400 -0.065 0.000 0.801 93 E CB 0.046 29.721 29.700 -0.042 0.000 0.743 93 E HN 0.351 nan 8.360 nan 0.000 0.453 94 N N 0.382 118.991 118.700 -0.152 0.000 2.142 94 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 94 N C 1.920 177.280 175.510 -0.250 0.000 1.023 94 N CA 0.752 53.686 53.050 -0.194 0.000 0.852 94 N CB -0.238 38.123 38.487 -0.211 0.000 0.998 94 N HN 0.215 nan 8.380 nan 0.000 0.424 95 L N 1.185 122.195 121.223 -0.355 0.000 2.017 95 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 95 L C 2.170 178.940 176.870 -0.167 0.000 1.073 95 L CA 1.109 55.760 54.840 -0.317 0.000 0.745 95 L CB -0.352 41.454 42.059 -0.422 0.000 0.894 95 L HN 0.141 nan 8.230 nan 0.000 0.432 96 E N -0.193 119.937 120.200 -0.116 0.000 2.085 96 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 96 E C 2.120 178.702 176.600 -0.031 0.000 0.994 96 E CA 1.921 58.300 56.400 -0.035 0.000 0.801 96 E CB -0.373 29.340 29.700 0.022 0.000 0.743 96 E HN 0.497 nan 8.360 nan 0.000 0.453 97 T N 1.303 115.825 114.554 -0.052 0.000 2.777 97 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 97 T C 2.074 176.783 174.700 0.015 0.000 1.040 97 T CA 1.120 63.205 62.100 -0.026 0.000 1.141 97 T CB -0.151 68.681 68.868 -0.061 0.000 0.868 97 T HN 0.106 nan 8.240 nan 0.000 0.444 98 M N 0.366 119.950 119.600 -0.025 0.000 2.080 98 M HA -0.056 4.423 4.480 -0.001 0.000 0.260 98 M C 2.240 178.550 176.300 0.016 0.000 1.068 98 M CA 1.763 57.079 55.300 0.027 0.000 1.109 98 M CB -0.609 32.012 32.600 0.035 0.000 1.342 98 M HN 0.199 nan 8.290 nan 0.000 0.405 99 I N -1.064 119.478 120.570 -0.047 0.000 2.286 99 I HA -0.343 3.827 4.170 -0.001 0.000 0.248 99 I C 2.697 178.760 176.117 -0.090 0.000 1.115 99 I CA 1.218 62.445 61.300 -0.122 0.000 1.392 99 I CB -0.693 37.112 38.000 -0.324 0.000 1.065 99 I HN 0.407 nan 8.210 nan 0.000 0.418 100 H N 1.259 120.261 119.070 -0.114 0.000 2.353 100 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 100 H C 1.819 177.120 175.328 -0.045 0.000 1.090 100 H CA 1.525 57.535 56.048 -0.063 0.000 1.327 100 H CB 0.297 30.038 29.762 -0.034 0.000 1.383 100 H HN 0.313 nan 8.280 nan 0.000 0.508 101 E N 0.271 120.503 120.200 0.053 0.000 2.158 101 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 101 E C 2.525 179.087 176.600 -0.063 0.000 0.982 101 E CA 0.415 56.821 56.400 0.010 0.000 0.823 101 E CB 0.209 29.939 29.700 0.049 0.000 0.766 101 E HN 0.581 nan 8.360 nan 0.000 0.468 102 I N -0.233 120.301 120.570 -0.060 0.000 2.494 102 I HA 0.069 4.238 4.170 -0.001 0.000 0.250 102 I C 0.771 176.842 176.117 -0.077 0.000 1.112 102 I CA 0.709 61.969 61.300 -0.066 0.000 1.438 102 I CB 0.258 38.235 38.000 -0.039 0.000 1.111 102 I HN 0.049 nan 8.210 nan 0.000 0.431 103 G N 1.061 109.803 108.800 -0.096 0.000 3.434 103 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.686 103 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.686 103 G C 0.616 175.475 174.900 -0.068 0.000 1.099 103 G CA -0.042 45.005 45.100 -0.089 0.000 0.931 103 G HN 0.256 nan 8.290 nan 0.000 0.520 104 S N 0.839 116.495 115.700 -0.074 0.000 2.419 104 S HA -0.174 4.295 4.470 -0.001 0.000 0.235 104 S C 1.946 176.540 174.600 -0.011 0.000 1.019 104 S CA 1.764 59.929 58.200 -0.058 0.000 0.982 104 S CB -0.086 63.106 63.200 -0.014 0.000 0.789 104 S HN 1.230 nan 8.310 nan 0.000 0.490 105 E N 2.131 122.326 120.200 -0.008 0.000 2.338 105 E HA -0.104 4.245 4.350 -0.001 0.000 0.197 105 E C 1.293 177.892 176.600 -0.002 0.000 1.007 105 E CA 0.878 57.278 56.400 0.001 0.000 0.849 105 E CB -0.300 29.399 29.700 -0.002 0.000 0.774 105 E HN 0.651 nan 8.360 nan 0.000 0.506 106 K N 0.519 120.913 120.400 -0.009 0.000 2.354 106 K HA 0.202 4.522 4.320 -0.001 0.000 0.194 106 K C 0.207 176.812 176.600 0.008 0.000 1.038 106 K CA -0.015 56.269 56.287 -0.004 0.000 1.052 106 K CB 1.275 33.766 32.500 -0.014 0.000 0.861 106 K HN -0.078 nan 8.250 nan 0.000 0.535 107 V N 2.632 122.551 119.914 0.009 0.000 2.465 107 V HA 0.276 4.395 4.120 -0.001 0.000 0.279 107 V C -0.091 176.022 176.094 0.032 0.000 1.045 107 V CA -0.498 61.817 62.300 0.025 0.000 0.938 107 V CB 1.316 33.144 31.823 0.009 0.000 0.986 107 V HN 0.097 nan 8.190 nan 0.000 0.467 108 I N 5.520 126.117 120.570 0.045 0.000 2.406 108 I HA 0.388 4.557 4.170 -0.001 0.000 0.290 108 I C -0.770 175.381 176.117 0.057 0.000 0.999 108 I CA -0.617 60.707 61.300 0.039 0.000 1.124 108 I CB 1.772 39.788 38.000 0.027 0.000 1.289 108 I HN 0.383 nan 8.210 nan 0.000 0.441 109 L N 8.228 129.483 121.223 0.053 0.000 2.307 109 L HA 0.586 4.926 4.340 -0.001 0.000 0.284 109 L C -0.616 176.288 176.870 0.057 0.000 1.023 109 L CA -0.141 54.745 54.840 0.077 0.000 0.810 109 L CB 1.166 43.269 42.059 0.073 0.000 1.231 109 L HN 0.378 nan 8.230 nan 0.000 0.423 110 I N 3.724 124.339 120.570 0.074 0.000 2.404 110 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 110 I C 0.467 176.671 176.117 0.146 0.000 0.992 110 I CA -0.729 60.562 61.300 -0.014 0.000 1.149 110 I CB 1.913 39.709 38.000 -0.340 0.000 1.315 110 I HN 0.687 nan 8.210 nan 0.000 0.446 111 T N 3.691 118.321 114.554 0.126 0.000 2.855 111 T HA 0.211 4.561 4.350 -0.001 0.000 0.314 111 T C -2.466 172.439 174.700 0.343 0.000 1.077 111 T CA -1.203 61.029 62.100 0.219 0.000 1.095 111 T CB 0.242 69.215 68.868 0.174 0.000 0.987 111 T HN 0.230 nan 8.240 nan 0.000 0.546 112 P HA 0.211 nan 4.420 nan 0.000 0.268 112 P C -2.282 175.247 177.300 0.382 0.000 1.208 112 P CA -1.093 62.187 63.100 0.301 0.000 0.777 112 P CB -0.326 31.417 31.700 0.073 0.000 0.875 113 P HA 0.115 nan 4.420 nan 0.000 0.278 113 P C -1.003 176.567 177.300 0.449 0.000 1.258 113 P CA -0.436 62.944 63.100 0.468 0.000 0.811 113 P CB 0.450 32.470 31.700 0.533 0.000 1.063 114 Y N 1.377 121.849 120.300 0.288 0.000 2.511 114 Y HA 0.358 4.907 4.550 -0.001 0.000 0.332 114 Y C -0.364 175.641 175.900 0.175 0.000 1.177 114 Y CA 0.252 58.459 58.100 0.179 0.000 1.422 114 Y CB 0.164 38.532 38.460 -0.153 0.000 1.271 114 Y HN 0.555 nan 8.280 nan 0.000 0.550 115 A N 4.722 127.195 122.820 -0.578 0.000 2.413 115 A HA 0.338 4.657 4.320 -0.001 0.000 0.307 115 A C -1.366 175.678 177.584 -0.901 0.000 1.087 115 A CA -0.837 50.897 52.037 -0.505 0.000 0.750 115 A CB 0.993 19.872 19.000 -0.201 0.000 1.296 115 A HN 0.711 nan 8.150 nan 0.000 0.423 116 D N 1.459 121.614 120.400 -0.410 0.000 2.383 116 D HA 0.235 4.875 4.640 -0.001 0.000 0.245 116 D C 0.899 177.122 176.300 -0.127 0.000 1.263 116 D CA 0.416 54.299 54.000 -0.195 0.000 0.936 116 D CB 0.347 41.162 40.800 0.025 0.000 1.053 116 D HN 0.272 nan 8.370 nan 0.000 0.507 117 S N 2.048 117.669 115.700 -0.133 0.000 2.465 117 S HA -0.096 4.374 4.470 -0.001 0.000 0.241 117 S C 1.970 176.557 174.600 -0.022 0.000 1.000 117 S CA 0.863 59.024 58.200 -0.066 0.000 0.964 117 S CB 0.030 63.205 63.200 -0.042 0.000 0.763 117 S HN 0.689 nan 8.310 nan 0.000 0.512 118 G N 1.680 110.479 108.800 -0.002 0.000 2.421 118 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 118 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 118 G C 1.520 176.423 174.900 0.005 0.000 1.171 118 G CA 0.363 45.469 45.100 0.011 0.000 0.775 118 G HN 0.419 nan 8.290 nan 0.000 0.543 119 R N -0.650 119.852 120.500 0.003 0.000 2.210 119 R HA 0.169 4.509 4.340 -0.001 0.000 0.203 119 R C 0.518 176.817 176.300 -0.002 0.000 1.010 119 R CA 0.227 56.330 56.100 0.005 0.000 1.008 119 R CB 0.252 30.561 30.300 0.016 0.000 0.923 119 R HN 0.044 nan 8.270 nan 0.000 0.469 120 R N 1.011 121.500 120.500 -0.018 0.000 2.724 120 R HA 0.183 4.523 4.340 -0.001 0.000 0.284 120 R C -2.216 174.066 176.300 -0.031 0.000 1.481 120 R CA -1.512 54.573 56.100 -0.025 0.000 1.652 120 R CB 1.152 31.428 30.300 -0.040 0.000 1.175 120 R HN 0.083 nan 8.270 nan 0.000 0.613 121 P HA -0.172 nan 4.420 nan 0.000 0.222 121 P C 0.968 178.254 177.300 -0.023 0.000 1.147 121 P CA 1.071 64.160 63.100 -0.019 0.000 0.790 121 P CB 0.387 32.080 31.700 -0.010 0.000 0.780 122 E N 1.075 121.260 120.200 -0.025 0.000 2.418 122 E HA -0.139 4.211 4.350 -0.001 0.000 0.197 122 E C 0.480 177.056 176.600 -0.041 0.000 1.026 122 E CA 0.590 56.974 56.400 -0.028 0.000 0.862 122 E CB -0.431 29.254 29.700 -0.024 0.000 0.799 122 E HN 0.283 nan 8.360 nan 0.000 0.518 123 R N 1.817 122.288 120.500 -0.049 0.000 2.664 123 R HA 0.354 4.694 4.340 -0.001 0.000 0.281 123 R C -2.486 173.777 176.300 -0.061 0.000 1.383 123 R CA -1.989 54.072 56.100 -0.065 0.000 1.563 123 R CB 1.046 31.298 30.300 -0.080 0.000 1.131 123 R HN 0.063 nan 8.270 nan 0.000 0.599 124 P HA -0.024 nan 4.420 nan 0.000 0.269 124 P C 0.282 177.562 177.300 -0.033 0.000 1.209 124 P CA -0.159 62.921 63.100 -0.034 0.000 0.776 124 P CB 0.983 32.666 31.700 -0.029 0.000 0.876 125 Q N 1.870 121.667 119.800 -0.006 0.000 2.119 125 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 125 Q C 1.776 177.779 176.000 0.005 0.000 0.972 125 Q CA 2.427 58.248 55.803 0.030 0.000 0.847 125 Q CB -1.275 27.520 28.738 0.095 0.000 0.903 125 Q HN 0.634 nan 8.270 nan 0.000 0.433 126 T N -2.330 112.220 114.554 -0.006 0.000 2.788 126 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 126 T C 1.890 176.556 174.700 -0.058 0.000 1.044 126 T CA 1.280 63.367 62.100 -0.023 0.000 1.139 126 T CB -0.228 68.632 68.868 -0.014 0.000 0.867 126 T HN 0.246 nan 8.240 nan 0.000 0.454 127 R N 0.551 121.012 120.500 -0.065 0.000 2.073 127 R HA 0.164 4.504 4.340 -0.001 0.000 0.229 127 R C 2.541 178.757 176.300 -0.140 0.000 1.120 127 R CA 1.066 57.111 56.100 -0.093 0.000 0.967 127 R CB -0.417 29.832 30.300 -0.086 0.000 0.862 127 R HN 0.471 nan 8.270 nan 0.000 0.436 128 I N 0.982 121.471 120.570 -0.136 0.000 2.163 128 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 128 I C 2.091 178.040 176.117 -0.281 0.000 1.085 128 I CA 1.593 62.787 61.300 -0.178 0.000 1.347 128 I CB -0.253 37.696 38.000 -0.085 0.000 1.044 128 I HN 0.148 nan 8.210 nan 0.000 0.408 129 K N 0.556 120.780 120.400 -0.293 0.000 2.147 129 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 129 K C 2.010 178.492 176.600 -0.196 0.000 1.049 129 K CA 1.300 57.382 56.287 -0.342 0.000 0.936 129 K CB -0.144 32.225 32.500 -0.218 0.000 0.722 129 K HN 0.380 nan 8.250 nan 0.000 0.446 130 E N 0.791 120.908 120.200 -0.138 0.000 2.051 130 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 130 E C 1.996 178.549 176.600 -0.078 0.000 0.991 130 E CA 1.000 57.348 56.400 -0.086 0.000 0.799 130 E CB -0.031 29.625 29.700 -0.072 0.000 0.748 130 E HN 0.258 nan 8.360 nan 0.000 0.449 131 L N 0.476 121.602 121.223 -0.161 0.000 2.156 131 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 131 L C 2.480 179.350 176.870 -0.000 0.000 1.095 131 L CA 0.460 55.183 54.840 -0.196 0.000 0.770 131 L CB -0.427 41.237 42.059 -0.659 0.000 0.914 131 L HN 0.060 nan 8.230 nan 0.000 0.439 132 V N 0.509 120.371 119.914 -0.087 0.000 2.287 132 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 132 V C 2.644 178.754 176.094 0.027 0.000 1.053 132 V CA 2.095 64.373 62.300 -0.038 0.000 1.027 132 V CB -0.578 31.113 31.823 -0.220 0.000 0.646 132 V HN 0.464 nan 8.190 nan 0.000 0.447 133 K N -0.132 120.265 120.400 -0.004 0.000 2.032 133 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 133 K C 2.102 178.744 176.600 0.070 0.000 1.048 133 K CA 1.859 58.161 56.287 0.025 0.000 0.927 133 K CB -0.277 32.226 32.500 0.004 0.000 0.712 133 K HN 0.314 nan 8.250 nan 0.000 0.441 134 V N 1.453 121.433 119.914 0.111 0.000 2.252 134 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 134 V C 2.499 178.684 176.094 0.153 0.000 1.056 134 V CA 2.165 64.560 62.300 0.158 0.000 1.022 134 V CB -0.928 31.071 31.823 0.292 0.000 0.641 134 V HN 0.548 nan 8.190 nan 0.000 0.445 135 A N -0.838 122.115 122.820 0.222 0.000 1.883 135 A HA -0.339 3.980 4.320 -0.001 0.000 0.217 135 A C 2.164 179.814 177.584 0.110 0.000 1.186 135 A CA 2.307 54.447 52.037 0.173 0.000 0.624 135 A CB -0.609 18.536 19.000 0.240 0.000 0.822 135 A HN 0.662 nan 8.150 nan 0.000 0.444 136 Q N -0.594 119.264 119.800 0.097 0.000 2.061 136 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 136 Q C 2.064 178.102 176.000 0.063 0.000 0.984 136 Q CA 1.870 57.716 55.803 0.072 0.000 0.846 136 Q CB -0.240 28.533 28.738 0.058 0.000 0.902 136 Q HN 0.797 nan 8.270 nan 0.000 0.421 137 E N -0.091 120.145 120.200 0.061 0.000 2.047 137 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 137 E C 2.165 178.800 176.600 0.057 0.000 0.987 137 E CA 1.229 57.658 56.400 0.049 0.000 0.799 137 E CB 0.008 29.733 29.700 0.042 0.000 0.752 137 E HN 0.109 nan 8.360 nan 0.000 0.449 138 V N 1.151 121.109 119.914 0.074 0.000 2.287 138 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 138 V C 2.382 178.578 176.094 0.171 0.000 1.053 138 V CA 2.130 64.498 62.300 0.114 0.000 1.027 138 V CB -1.115 30.747 31.823 0.065 0.000 0.646 138 V HN 0.435 nan 8.190 nan 0.000 0.447 139 G N -0.499 108.369 108.800 0.114 0.000 2.446 139 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 139 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 139 G C 1.796 176.756 174.900 0.100 0.000 1.168 139 G CA 1.171 46.336 45.100 0.108 0.000 0.771 139 G HN 0.630 nan 8.290 nan 0.000 0.551 140 A N 1.230 124.090 122.820 0.067 0.000 1.908 140 A HA 0.173 4.493 4.320 -0.001 0.000 0.218 140 A C 2.814 180.409 177.584 0.018 0.000 1.181 140 A CA 2.486 54.547 52.037 0.040 0.000 0.627 140 A CB -0.854 18.163 19.000 0.028 0.000 0.818 140 A HN 0.920 nan 8.150 nan 0.000 0.445 141 A N -1.813 121.005 122.820 -0.002 0.000 2.019 141 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 141 A C 1.774 179.221 177.584 -0.229 0.000 1.164 141 A CA 1.397 53.362 52.037 -0.119 0.000 0.644 141 A CB -0.655 18.246 19.000 -0.165 0.000 0.805 141 A HN 0.693 nan 8.150 nan 0.000 0.449 142 H N -1.218 117.859 119.070 0.012 0.000 2.542 142 H HA 0.126 4.683 4.556 0.002 0.000 0.283 142 H C -0.192 175.143 175.328 0.011 0.000 1.059 142 H CA 0.137 56.192 56.048 0.012 0.000 1.162 142 H CB -0.142 29.628 29.762 0.013 0.000 1.539 142 H HN 0.615 nan 8.280 nan 0.000 0.543 143 N N 0.787 119.537 118.700 0.084 0.000 2.727 143 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 143 N C -0.840 174.707 175.510 0.062 0.000 1.048 143 N CA 0.483 53.566 53.050 0.055 0.000 0.714 143 N CB -1.245 37.262 38.487 0.035 0.000 0.959 143 N HN 0.273 nan 8.380 nan 0.000 0.544 144 L N -3.867 117.401 121.223 0.075 0.000 2.303 144 L HA 0.932 5.272 4.340 -0.001 0.000 0.266 144 L C -2.509 174.389 176.870 0.046 0.000 1.011 144 L CA -2.346 52.529 54.840 0.058 0.000 0.818 144 L CB 0.390 42.486 42.059 0.062 0.000 1.326 144 L HN -0.287 nan 8.230 nan 0.000 0.435 145 P HA 0.274 nan 4.420 nan 0.000 0.271 145 P C -1.029 176.289 177.300 0.030 0.000 1.226 145 P CA -0.093 63.023 63.100 0.027 0.000 0.765 145 P CB 0.981 32.692 31.700 0.018 0.000 0.835 146 V N 5.671 125.602 119.914 0.029 0.000 2.409 146 V HA 0.315 4.434 4.120 -0.001 0.000 0.291 146 V C 0.376 176.480 176.094 0.016 0.000 1.020 146 V CA -0.544 61.776 62.300 0.032 0.000 0.848 146 V CB 1.396 33.247 31.823 0.046 0.000 0.990 146 V HN 0.431 nan 8.190 nan 0.000 0.430 147 I N 4.017 124.585 120.570 -0.002 0.000 2.301 147 I HA 0.216 4.386 4.170 -0.001 0.000 0.292 147 I C 0.190 176.298 176.117 -0.015 0.000 1.046 147 I CA -0.074 61.208 61.300 -0.029 0.000 1.282 147 I CB 0.819 38.771 38.000 -0.080 0.000 1.409 147 I HN 0.543 nan 8.210 nan 0.000 0.484 148 D N 6.853 127.257 120.400 0.008 0.000 2.517 148 D HA 0.036 4.676 4.640 -0.001 0.000 0.220 148 D C 0.806 177.127 176.300 0.035 0.000 1.158 148 D CA -0.210 53.819 54.000 0.047 0.000 0.992 148 D CB 0.852 41.692 40.800 0.067 0.000 1.058 148 D HN 0.402 nan 8.370 nan 0.000 0.516 149 L N 5.006 126.241 121.223 0.021 0.000 2.093 149 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 149 L C 1.734 178.642 176.870 0.064 0.000 1.085 149 L CA 1.522 56.355 54.840 -0.012 0.000 0.755 149 L CB -0.767 41.253 42.059 -0.065 0.000 0.904 149 L HN 0.420 nan 8.230 nan 0.000 0.435 150 Y N 0.598 120.930 120.300 0.055 0.000 2.097 150 Y HA -0.331 4.219 4.550 -0.001 0.000 0.282 150 Y C 2.750 178.676 175.900 0.043 0.000 1.152 150 Y CA 2.577 60.732 58.100 0.092 0.000 1.136 150 Y CB -0.212 38.315 38.460 0.111 0.000 0.975 150 Y HN 0.220 nan 8.280 nan 0.000 0.498 151 K N 0.355 120.854 120.400 0.166 0.000 2.009 151 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 151 K C 2.231 178.801 176.600 -0.049 0.000 1.049 151 K CA 1.466 57.789 56.287 0.060 0.000 0.929 151 K CB -0.589 31.962 32.500 0.084 0.000 0.714 151 K HN 0.408 nan 8.250 nan 0.000 0.440 152 A N 1.483 124.270 122.820 -0.056 0.000 1.892 152 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 152 A C 2.255 179.744 177.584 -0.157 0.000 1.188 152 A CA 2.269 54.244 52.037 -0.104 0.000 0.631 152 A CB -0.541 18.381 19.000 -0.130 0.000 0.822 152 A HN 0.435 nan 8.150 nan 0.000 0.447 153 M N -0.482 118.986 119.600 -0.221 0.000 2.175 153 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 153 M C 2.299 178.502 176.300 -0.161 0.000 1.063 153 M CA 1.911 57.074 55.300 -0.228 0.000 1.119 153 M CB -0.507 31.953 32.600 -0.234 0.000 1.377 153 M HN 0.687 nan 8.290 nan 0.000 0.415 154 T N -2.763 111.605 114.554 -0.311 0.000 3.014 154 T HA 0.011 4.361 4.350 -0.001 0.000 0.263 154 T C 1.680 176.265 174.700 -0.192 0.000 1.078 154 T CA 0.616 62.492 62.100 -0.373 0.000 1.135 154 T CB -0.535 68.037 68.868 -0.493 0.000 0.895 154 T HN 0.219 nan 8.240 nan 0.000 0.480 155 V N 0.674 120.520 119.914 -0.114 0.000 2.719 155 V HA 0.151 4.271 4.120 -0.001 0.000 0.252 155 V C 1.662 177.731 176.094 -0.042 0.000 1.065 155 V CA 0.958 63.221 62.300 -0.061 0.000 1.086 155 V CB -1.076 30.726 31.823 -0.035 0.000 0.700 155 V HN 0.763 nan 8.190 nan 0.000 0.467 156 Y N 0.141 120.434 120.300 -0.012 0.000 2.610 156 Y HA 0.254 4.803 4.550 -0.001 0.000 0.332 156 Y C -0.800 175.069 175.900 -0.051 0.000 1.201 156 Y CA -1.335 56.776 58.100 0.018 0.000 1.465 156 Y CB -1.152 37.410 38.460 0.169 0.000 1.283 156 Y HN 0.306 nan 8.280 nan 0.000 0.563 157 P HA -0.078 nan 4.420 nan 0.000 0.215 157 P C 1.143 178.365 177.300 -0.130 0.000 1.157 157 P CA 2.227 65.275 63.100 -0.086 0.000 0.874 157 P CB 0.097 31.754 31.700 -0.071 0.000 0.790 158 G N -1.161 107.529 108.800 -0.184 0.000 3.964 158 G HA2 0.179 4.138 3.960 -0.001 0.000 0.289 158 G HA3 0.179 4.138 3.960 -0.001 0.000 0.289 158 G C 0.720 175.384 174.900 -0.393 0.000 1.176 158 G CA -0.136 44.811 45.100 -0.255 0.000 1.553 158 G HN 0.006 nan 8.290 nan 0.000 0.588 159 T N 0.578 114.961 114.554 -0.286 0.000 2.720 159 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 159 T C 1.919 176.489 174.700 -0.215 0.000 1.037 159 T CA 1.505 63.457 62.100 -0.248 0.000 1.144 159 T CB -0.050 68.596 68.868 -0.369 0.000 0.864 159 T HN 0.317 nan 8.240 nan 0.000 0.444 160 D N 0.919 121.223 120.400 -0.161 0.000 2.265 160 D HA -0.078 4.561 4.640 -0.001 0.000 0.208 160 D C 2.081 178.294 176.300 -0.144 0.000 0.977 160 D CA 0.652 54.612 54.000 -0.068 0.000 0.871 160 D CB -0.183 40.597 40.800 -0.033 0.000 0.925 160 D HN 0.343 nan 8.370 nan 0.000 0.485 161 E N -0.303 119.704 120.200 -0.323 0.000 2.338 161 E HA -0.090 4.260 4.350 -0.001 0.000 0.197 161 E C 1.426 177.829 176.600 -0.329 0.000 1.007 161 E CA 0.242 56.434 56.400 -0.346 0.000 0.849 161 E CB -0.234 29.209 29.700 -0.427 0.000 0.774 161 E HN 0.400 nan 8.360 nan 0.000 0.506 162 F N -0.024 119.832 119.950 -0.157 0.000 2.780 162 F HA 0.150 4.677 4.527 -0.000 0.000 0.299 162 F C 1.078 176.688 175.800 -0.318 0.000 1.146 162 F CA 0.224 58.051 58.000 -0.289 0.000 1.428 162 F CB -0.012 38.725 39.000 -0.438 0.000 1.115 162 F HN -0.152 nan 8.300 nan 0.000 0.583 163 L N -0.122 121.104 121.223 0.005 0.000 2.330 163 L HA 0.358 4.698 4.340 -0.001 0.000 0.271 163 L C 0.318 177.241 176.870 0.088 0.000 1.013 163 L CA -1.161 53.720 54.840 0.068 0.000 0.816 163 L CB 1.148 43.273 42.059 0.110 0.000 1.287 163 L HN -0.183 nan 8.230 nan 0.000 0.435 164 Q N 0.533 120.420 119.800 0.145 0.000 2.526 164 Q HA 0.159 4.499 4.340 -0.001 0.000 0.207 164 Q C 1.011 177.057 176.000 0.078 0.000 1.078 164 Q CA 0.299 56.167 55.803 0.107 0.000 1.041 164 Q CB 0.676 29.497 28.738 0.138 0.000 1.228 164 Q HN 0.813 nan 8.270 nan 0.000 0.603 165 A N 1.102 123.951 122.820 0.047 0.000 2.024 165 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 165 A C 1.208 178.819 177.584 0.045 0.000 1.164 165 A CA 2.088 54.146 52.037 0.034 0.000 0.643 165 A CB -0.510 18.499 19.000 0.015 0.000 0.806 165 A HN 0.768 nan 8.150 nan 0.000 0.451 166 D N -1.650 118.790 120.400 0.067 0.000 2.363 166 D HA 0.189 4.829 4.640 -0.001 0.000 0.220 166 D C 1.218 177.568 176.300 0.082 0.000 0.994 166 D CA 0.953 55.000 54.000 0.078 0.000 0.890 166 D CB -0.900 39.967 40.800 0.111 0.000 0.906 166 D HN 0.843 nan 8.370 nan 0.000 0.530 167 G N -0.083 108.770 108.800 0.087 0.000 2.153 167 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 167 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 167 G C 0.437 175.379 174.900 0.070 0.000 0.994 167 G CA 0.821 45.964 45.100 0.071 0.000 0.698 167 G HN 0.520 nan 8.290 nan 0.000 0.521 168 L N -1.385 119.911 121.223 0.122 0.000 2.598 168 L HA 0.477 4.817 4.340 -0.001 0.000 0.205 168 L C 1.177 178.109 176.870 0.103 0.000 1.054 168 L CA 0.092 54.976 54.840 0.073 0.000 0.934 168 L CB -0.092 41.975 42.059 0.013 0.000 1.704 168 L HN 0.282 nan 8.230 nan 0.000 0.491 169 H N -0.030 119.130 119.070 0.151 0.000 2.679 169 H HA 0.198 4.754 4.556 -0.000 0.000 0.369 169 H C -0.820 174.739 175.328 0.384 0.000 1.178 169 H CA -0.039 56.133 56.048 0.207 0.000 1.419 169 H CB 0.524 30.367 29.762 0.135 0.000 1.458 169 H HN -0.012 nan 8.280 nan 0.000 0.605 170 F N 0.705 120.763 119.950 0.180 0.000 2.385 170 F HA 0.066 4.592 4.527 -0.001 0.000 0.336 170 F C 1.096 177.036 175.800 0.233 0.000 1.100 170 F CA -0.891 57.166 58.000 0.095 0.000 1.116 170 F CB 1.077 39.873 39.000 -0.341 0.000 1.166 170 F HN 0.444 nan 8.300 nan 0.000 0.511 171 S N 2.084 117.944 115.700 0.267 0.000 2.661 171 S HA 0.123 4.593 4.470 -0.001 0.000 0.265 171 S C 1.163 175.943 174.600 0.300 0.000 1.225 171 S CA -0.422 57.891 58.200 0.188 0.000 0.986 171 S CB 0.760 64.017 63.200 0.096 0.000 1.008 171 S HN 0.762 nan 8.310 nan 0.000 0.565 172 Q N -0.263 119.656 119.800 0.198 0.000 2.077 172 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 172 Q C 2.017 178.217 176.000 0.333 0.000 0.989 172 Q CA 2.679 58.673 55.803 0.320 0.000 0.853 172 Q CB -0.680 28.195 28.738 0.227 0.000 0.907 172 Q HN 0.809 nan 8.270 nan 0.000 0.418 173 V N -2.382 117.671 119.914 0.232 0.000 2.548 173 V HA -0.001 4.119 4.120 -0.001 0.000 0.249 173 V C 2.156 178.438 176.094 0.313 0.000 1.055 173 V CA 1.795 64.241 62.300 0.243 0.000 1.065 173 V CB -1.564 30.359 31.823 0.167 0.000 0.681 173 V HN 0.415 nan 8.190 nan 0.000 0.462 174 G N -0.769 108.191 108.800 0.266 0.000 2.476 174 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 174 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 174 G C 1.421 176.364 174.900 0.072 0.000 1.164 174 G CA 1.418 46.479 45.100 -0.065 0.000 0.768 174 G HN 0.584 nan 8.290 nan 0.000 0.560 175 Y N 0.872 121.385 120.300 0.354 0.000 2.242 175 Y HA -0.017 4.533 4.550 -0.001 0.000 0.291 175 Y C 2.929 178.955 175.900 0.211 0.000 1.137 175 Y CA 1.570 59.891 58.100 0.369 0.000 1.181 175 Y CB -0.035 38.700 38.460 0.458 0.000 0.989 175 Y HN 0.293 nan 8.280 nan 0.000 0.527 176 E N -0.235 120.152 120.200 0.312 0.000 2.077 176 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 176 E C 2.026 178.685 176.600 0.098 0.000 0.989 176 E CA 1.283 57.794 56.400 0.184 0.000 0.800 176 E CB -0.343 29.456 29.700 0.166 0.000 0.746 176 E HN 0.297 nan 8.360 nan 0.000 0.452 177 L N 1.043 122.291 121.223 0.042 0.000 1.989 177 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 177 L C 2.234 179.059 176.870 -0.076 0.000 1.071 177 L CA 1.459 56.245 54.840 -0.092 0.000 0.749 177 L CB -0.654 41.176 42.059 -0.382 0.000 0.890 177 L HN 0.154 nan 8.230 nan 0.000 0.431 178 L N 0.041 121.247 121.223 -0.028 0.000 2.013 178 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 178 L C 2.334 179.203 176.870 -0.002 0.000 1.073 178 L CA 2.328 57.158 54.840 -0.016 0.000 0.753 178 L CB -1.505 40.588 42.059 0.055 0.000 0.890 178 L HN 0.350 nan 8.230 nan 0.000 0.432 179 G N -1.340 107.501 108.800 0.068 0.000 2.418 179 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 179 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 179 G C 1.595 176.508 174.900 0.022 0.000 1.158 179 G CA 0.829 45.965 45.100 0.060 0.000 0.771 179 G HN 0.677 nan 8.290 nan 0.000 0.545 180 A N 0.442 123.272 122.820 0.016 0.000 1.933 180 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 180 A C 2.427 180.000 177.584 -0.017 0.000 1.175 180 A CA 1.212 53.251 52.037 0.002 0.000 0.628 180 A CB -0.353 18.650 19.000 0.004 0.000 0.814 180 A HN 0.361 nan 8.150 nan 0.000 0.444 181 L N -0.700 120.499 121.223 -0.039 0.000 2.056 181 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 181 L C 2.457 179.298 176.870 -0.049 0.000 1.078 181 L CA 1.099 55.905 54.840 -0.056 0.000 0.749 181 L CB -0.432 41.571 42.059 -0.093 0.000 0.901 181 L HN 0.378 nan 8.230 nan 0.000 0.433 182 I N -1.065 119.477 120.570 -0.047 0.000 2.142 182 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 182 I C 2.449 178.558 176.117 -0.013 0.000 1.078 182 I CA 1.068 62.348 61.300 -0.034 0.000 1.343 182 I CB -0.295 37.691 38.000 -0.023 0.000 1.046 182 I HN -0.015 nan 8.210 nan 0.000 0.405 183 V N 0.794 120.705 119.914 -0.005 0.000 2.392 183 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 183 V C 2.620 178.712 176.094 -0.002 0.000 1.059 183 V CA 1.901 64.202 62.300 0.001 0.000 1.051 183 V CB -0.806 31.021 31.823 0.006 0.000 0.658 183 V HN 0.401 nan 8.190 nan 0.000 0.455 184 R N -0.388 120.108 120.500 -0.007 0.000 2.096 184 R HA -0.213 4.126 4.340 -0.001 0.000 0.235 184 R C 2.314 178.611 176.300 -0.006 0.000 1.127 184 R CA 1.767 57.863 56.100 -0.007 0.000 0.968 184 R CB -0.063 30.230 30.300 -0.011 0.000 0.861 184 R HN 0.467 nan 8.270 nan 0.000 0.440 185 E N 0.537 120.732 120.200 -0.009 0.000 2.046 185 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 185 E C 1.795 178.395 176.600 -0.000 0.000 0.982 185 E CA 1.365 57.761 56.400 -0.005 0.000 0.800 185 E CB -0.129 29.565 29.700 -0.010 0.000 0.756 185 E HN 0.528 nan 8.360 nan 0.000 0.449 186 I N -0.600 119.971 120.570 0.001 0.000 2.761 186 I HA -0.054 4.115 4.170 -0.001 0.000 0.261 186 I C 1.824 177.943 176.117 0.004 0.000 1.198 186 I CA 0.990 62.293 61.300 0.004 0.000 1.482 186 I CB -0.300 37.704 38.000 0.007 0.000 1.100 186 I HN -0.026 nan 8.210 nan 0.000 0.445 187 K N 1.547 121.948 120.400 0.003 0.000 2.147 187 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 187 K C 2.020 178.622 176.600 0.003 0.000 1.049 187 K CA 1.540 57.829 56.287 0.003 0.000 0.936 187 K CB -1.174 31.327 32.500 0.002 0.000 0.722 187 K HN 0.385 nan 8.250 nan 0.000 0.446 188 G N 1.215 110.017 108.800 0.003 0.000 2.498 188 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 188 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 188 G C 1.298 176.200 174.900 0.003 0.000 1.119 188 G CA 0.175 45.277 45.100 0.003 0.000 0.766 188 G HN 0.315 nan 8.290 nan 0.000 0.552 189 R N -0.853 119.649 120.500 0.004 0.000 2.359 189 R HA 0.385 4.725 4.340 -0.001 0.000 0.231 189 R C 0.059 176.361 176.300 0.003 0.000 0.913 189 R CA -0.168 55.934 56.100 0.003 0.000 1.075 189 R CB 0.199 30.502 30.300 0.004 0.000 1.087 189 R HN 0.249 nan 8.270 nan 0.000 0.515 190 L N 0.374 121.598 121.223 0.003 0.000 2.322 190 L HA 0.479 4.819 4.340 -0.001 0.000 0.269 190 L C -0.183 176.688 176.870 0.002 0.000 1.012 190 L CA -1.036 53.805 54.840 0.002 0.000 0.815 190 L CB 1.870 43.930 42.059 0.003 0.000 1.295 190 L HN -0.098 nan 8.230 nan 0.000 0.438 191 K N 1.109 121.510 120.400 0.001 0.000 2.166 191 K HA 0.523 4.843 4.320 -0.001 0.000 0.245 191 K C -2.549 174.052 176.600 0.001 0.000 0.967 191 K CA -1.840 54.448 56.287 0.001 0.000 0.863 191 K CB 1.137 33.637 32.500 0.001 0.000 1.107 191 K HN 0.214 nan 8.250 nan 0.000 0.436 192 P HA -0.001 nan 4.420 nan 0.000 0.269 192 P C -1.015 176.285 177.300 0.001 0.000 1.215 192 P CA -0.166 62.935 63.100 0.001 0.000 0.780 192 P CB 0.535 32.236 31.700 0.001 0.000 0.898 193 K N 1.875 122.276 120.400 0.001 0.000 2.098 193 K HA 0.216 4.535 4.320 -0.001 0.000 0.258 193 K C -0.063 176.537 176.600 0.001 0.000 0.973 193 K CA -0.785 55.502 56.287 0.001 0.000 0.898 193 K CB 0.665 33.165 32.500 0.001 0.000 1.057 193 K HN 0.224 nan 8.250 nan 0.000 0.447 194 Q N 2.204 122.004 119.800 0.000 0.000 2.263 194 Q HA 0.099 4.438 4.340 -0.001 0.000 0.289 194 Q C -0.979 175.021 176.000 0.000 0.000 1.061 194 Q CA 0.430 56.233 55.803 0.000 0.000 0.927 194 Q CB 0.746 29.485 28.738 0.000 0.000 1.154 194 Q HN 0.609 nan 8.270 nan 0.000 0.378 195 A N 0.000 122.820 122.820 0.000 0.000 2.254 195 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 195 A CA 0.000 52.037 52.037 0.001 0.000 0.836 195 A CB 0.000 19.000 19.000 0.001 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486