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 2zzd_1_C DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.615 176.600 0.025 0.000 1.382 23 E CA 0.000 56.411 56.400 0.019 0.000 0.976 23 E CB 0.000 29.709 29.700 0.015 0.000 0.812 24 V N 1.982 121.909 119.914 0.023 0.000 2.655 24 V HA 0.501 4.620 4.120 -0.002 0.000 0.300 24 V C 0.292 176.404 176.094 0.030 0.000 1.044 24 V CA 0.574 62.892 62.300 0.031 0.000 1.095 24 V CB 0.963 32.801 31.823 0.025 0.000 0.952 24 V HN 0.660 nan 8.190 nan 0.000 0.485 25 S N 2.836 118.568 115.700 0.054 0.000 2.681 25 S HA 0.324 4.793 4.470 -0.002 0.000 0.270 25 S C 0.661 175.255 174.600 -0.009 0.000 1.209 25 S CA -0.137 58.091 58.200 0.048 0.000 0.988 25 S CB 1.273 64.565 63.200 0.153 0.000 1.006 25 S HN 0.808 nan 8.310 nan 0.000 0.558 26 D N 0.096 120.415 120.400 -0.134 0.000 2.218 26 D HA -0.049 4.589 4.640 -0.002 0.000 0.204 26 D C 1.399 177.564 176.300 -0.225 0.000 0.976 26 D CA 1.213 55.072 54.000 -0.234 0.000 0.853 26 D CB -0.250 40.313 40.800 -0.394 0.000 0.939 26 D HN 0.562 nan 8.370 nan 0.000 0.481 27 F N 1.576 121.534 119.950 0.012 0.000 2.163 27 F HA -0.030 4.496 4.527 -0.002 0.000 0.297 27 F C 2.467 178.276 175.800 0.016 0.000 1.094 27 F CA 0.707 58.716 58.000 0.015 0.000 1.290 27 F CB -0.463 38.546 39.000 0.016 0.000 1.017 27 F HN -0.091 nan 8.300 nan 0.000 0.483 28 E N 0.068 120.382 120.200 0.190 0.000 2.106 28 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 28 E C 2.318 178.958 176.600 0.067 0.000 0.984 28 E CA 0.871 57.339 56.400 0.114 0.000 0.806 28 E CB -0.104 29.649 29.700 0.089 0.000 0.750 28 E HN 0.244 nan 8.360 nan 0.000 0.458 29 I N 0.856 121.449 120.570 0.039 0.000 2.179 29 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 29 I C 2.439 178.567 176.117 0.018 0.000 1.088 29 I CA 0.961 62.270 61.300 0.014 0.000 1.357 29 I CB -0.715 37.277 38.000 -0.012 0.000 1.051 29 I HN 0.206 nan 8.210 nan 0.000 0.409 30 L N 0.966 122.204 121.223 0.024 0.000 2.141 30 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 30 L C 2.485 179.389 176.870 0.057 0.000 1.094 30 L CA 1.757 56.617 54.840 0.033 0.000 0.763 30 L CB -0.799 41.282 42.059 0.036 0.000 0.908 30 L HN 0.192 nan 8.230 nan 0.000 0.437 31 E N -0.415 119.834 120.200 0.082 0.000 2.051 31 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 31 E C 2.040 178.670 176.600 0.050 0.000 0.991 31 E CA 1.557 58.005 56.400 0.082 0.000 0.799 31 E CB -0.113 29.644 29.700 0.095 0.000 0.748 31 E HN 0.420 nan 8.360 nan 0.000 0.449 32 M N 0.239 119.859 119.600 0.034 0.000 2.117 32 M HA -0.120 4.359 4.480 -0.002 0.000 0.262 32 M C 2.414 178.713 176.300 -0.001 0.000 1.065 32 M CA 1.375 56.681 55.300 0.009 0.000 1.114 32 M CB -1.193 31.411 32.600 0.007 0.000 1.361 32 M HN 0.132 nan 8.290 nan 0.000 0.408 33 A N -0.085 122.737 122.820 0.005 0.000 1.877 33 A HA -0.102 4.216 4.320 -0.002 0.000 0.216 33 A C 2.412 179.992 177.584 -0.006 0.000 1.186 33 A CA 1.895 53.929 52.037 -0.004 0.000 0.620 33 A CB -1.006 17.993 19.000 -0.001 0.000 0.822 33 A HN 0.297 nan 8.150 nan 0.000 0.443 34 V N -0.077 119.846 119.914 0.014 0.000 2.295 34 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 34 V C 2.674 178.776 176.094 0.013 0.000 1.049 34 V CA 2.364 64.678 62.300 0.024 0.000 1.024 34 V CB -0.803 31.056 31.823 0.059 0.000 0.648 34 V HN 0.693 nan 8.190 nan 0.000 0.447 35 R N 0.054 120.568 120.500 0.024 0.000 2.081 35 R HA -0.179 4.159 4.340 -0.002 0.000 0.235 35 R C 2.284 178.523 176.300 -0.103 0.000 1.131 35 R CA 1.917 58.021 56.100 0.007 0.000 0.960 35 R CB -0.236 30.040 30.300 -0.040 0.000 0.856 35 R HN 0.601 nan 8.270 nan 0.000 0.436 36 E N 0.267 120.420 120.200 -0.079 0.000 2.077 36 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 36 E C 2.084 178.615 176.600 -0.115 0.000 0.989 36 E CA 1.391 57.736 56.400 -0.092 0.000 0.800 36 E CB -0.070 29.596 29.700 -0.057 0.000 0.746 36 E HN 0.369 nan 8.360 nan 0.000 0.452 37 L N 0.488 121.654 121.223 -0.096 0.000 2.046 37 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 37 L C 2.590 179.365 176.870 -0.157 0.000 1.077 37 L CA 0.995 55.777 54.840 -0.097 0.000 0.747 37 L CB -0.432 41.590 42.059 -0.060 0.000 0.896 37 L HN 0.138 nan 8.230 nan 0.000 0.432 38 A N 0.216 122.901 122.820 -0.226 0.000 1.902 38 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 38 A C 2.201 179.455 177.584 -0.549 0.000 1.181 38 A CA 1.620 53.418 52.037 -0.398 0.000 0.623 38 A CB -0.643 18.023 19.000 -0.557 0.000 0.818 38 A HN 0.373 nan 8.150 nan 0.000 0.443 39 I N -0.678 119.573 120.570 -0.532 0.000 2.286 39 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 39 I C 2.411 178.401 176.117 -0.212 0.000 1.104 39 I CA 1.367 62.430 61.300 -0.395 0.000 1.397 39 I CB -0.426 37.416 38.000 -0.264 0.000 1.072 39 I HN 0.405 nan 8.210 nan 0.000 0.417 40 E N 0.798 120.900 120.200 -0.165 0.000 2.153 40 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 40 E C 1.570 178.114 176.600 -0.094 0.000 0.988 40 E CA 0.826 57.164 56.400 -0.104 0.000 0.811 40 E CB 0.081 29.732 29.700 -0.082 0.000 0.746 40 E HN 0.252 nan 8.360 nan 0.000 0.466 41 K N -0.405 119.927 120.400 -0.114 0.000 2.444 41 K HA 0.073 4.392 4.320 -0.002 0.000 0.193 41 K C 0.937 177.486 176.600 -0.083 0.000 1.024 41 K CA 0.656 56.892 56.287 -0.086 0.000 1.077 41 K CB 0.653 33.105 32.500 -0.080 0.000 0.833 41 K HN 0.266 nan 8.250 nan 0.000 0.517 42 G N 1.847 110.582 108.800 -0.108 0.000 2.160 42 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.251 42 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.251 42 G C 0.800 175.661 174.900 -0.065 0.000 1.008 42 G CA 0.459 45.512 45.100 -0.078 0.000 0.724 42 G HN 0.320 nan 8.290 nan 0.000 0.514 43 L N -1.692 119.456 121.223 -0.124 0.000 2.072 43 L HA 0.295 4.634 4.340 -0.002 0.000 0.205 43 L C 1.423 178.345 176.870 0.086 0.000 1.079 43 L CA 1.553 56.368 54.840 -0.041 0.000 0.752 43 L CB -0.345 41.674 42.059 -0.067 0.000 0.906 43 L HN 0.584 nan 8.230 nan 0.000 0.436 44 F N -2.544 117.417 119.950 0.018 0.000 2.668 44 F HA 0.588 5.113 4.527 -0.002 0.000 0.309 44 F C -0.204 175.617 175.800 0.036 0.000 1.117 44 F CA -1.629 56.389 58.000 0.031 0.000 0.951 44 F CB 0.709 39.729 39.000 0.033 0.000 1.323 44 F HN -0.176 nan 8.300 nan 0.000 0.451 45 S N 0.869 116.773 115.700 0.340 0.000 2.672 45 S HA 0.694 5.163 4.470 -0.002 0.000 0.276 45 S C 0.902 175.686 174.600 0.308 0.000 1.207 45 S CA -0.256 58.069 58.200 0.208 0.000 1.002 45 S CB 1.367 64.653 63.200 0.142 0.000 0.998 45 S HN 1.373 nan 8.310 nan 0.000 0.542 46 A N 0.350 123.275 122.820 0.174 0.000 1.972 46 A HA -0.078 4.240 4.320 -0.002 0.000 0.219 46 A C 2.086 179.789 177.584 0.198 0.000 1.169 46 A CA 1.664 53.809 52.037 0.180 0.000 0.635 46 A CB -1.118 17.934 19.000 0.087 0.000 0.810 46 A HN 1.011 nan 8.150 nan 0.000 0.446 47 E N -0.084 120.207 120.200 0.152 0.000 2.077 47 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 47 E C 1.271 177.960 176.600 0.148 0.000 0.989 47 E CA 1.310 57.784 56.400 0.123 0.000 0.800 47 E CB -0.139 29.613 29.700 0.087 0.000 0.746 47 E HN 0.519 nan 8.360 nan 0.000 0.452 48 D N -0.063 120.449 120.400 0.186 0.000 2.116 48 D HA -0.223 4.416 4.640 -0.002 0.000 0.193 48 D C 1.850 178.245 176.300 0.159 0.000 0.998 48 D CA 1.156 55.258 54.000 0.170 0.000 0.836 48 D CB -0.550 40.368 40.800 0.197 0.000 0.951 48 D HN 0.349 nan 8.370 nan 0.000 0.449 49 H N 0.980 120.110 119.070 0.100 0.000 2.353 49 H HA 0.001 4.556 4.556 -0.002 0.000 0.300 49 H C 2.190 177.579 175.328 0.102 0.000 1.090 49 H CA 1.267 57.345 56.048 0.049 0.000 1.327 49 H CB 0.269 30.111 29.762 0.134 0.000 1.383 49 H HN 0.057 nan 8.280 nan 0.000 0.508 50 R N -0.141 120.484 120.500 0.208 0.000 2.073 50 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 50 R C 2.562 178.898 176.300 0.059 0.000 1.134 50 R CA 1.266 57.440 56.100 0.123 0.000 0.952 50 R CB -0.248 30.113 30.300 0.103 0.000 0.850 50 R HN 0.142 nan 8.270 nan 0.000 0.433 51 V N 0.191 120.144 119.914 0.064 0.000 2.332 51 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 51 V C 2.001 178.088 176.094 -0.012 0.000 1.055 51 V CA 1.504 63.815 62.300 0.018 0.000 1.038 51 V CB -0.529 31.306 31.823 0.021 0.000 0.651 51 V HN 0.539 nan 8.190 nan 0.000 0.450 52 W N 0.947 122.187 121.300 -0.101 0.000 2.381 52 W HA -0.119 4.539 4.660 -0.003 0.000 0.301 52 W C 2.421 178.896 176.519 -0.074 0.000 1.205 52 W CA 1.681 58.964 57.345 -0.104 0.000 1.285 52 W CB -0.150 29.174 29.460 -0.227 0.000 1.133 52 W HN 0.248 nan 8.180 nan 0.000 0.521 53 K N -0.080 120.339 120.400 0.032 0.000 2.057 53 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 53 K C 1.445 178.029 176.600 -0.026 0.000 1.049 53 K CA 1.795 58.079 56.287 -0.005 0.000 0.931 53 K CB -0.345 32.146 32.500 -0.015 0.000 0.714 53 K HN -0.066 nan 8.250 nan 0.000 0.440 54 D N 0.040 120.421 120.400 -0.033 0.000 2.117 54 D HA -0.188 4.451 4.640 -0.002 0.000 0.197 54 D C 1.723 177.996 176.300 -0.046 0.000 0.987 54 D CA 1.045 55.027 54.000 -0.030 0.000 0.829 54 D CB -0.322 40.459 40.800 -0.030 0.000 0.961 54 D HN 0.176 nan 8.370 nan 0.000 0.460 55 Y N 1.685 121.822 120.300 -0.273 0.000 2.145 55 Y HA -0.221 4.327 4.550 -0.002 0.000 0.286 55 Y C 2.191 177.894 175.900 -0.328 0.000 1.145 55 Y CA 1.068 58.936 58.100 -0.387 0.000 1.148 55 Y CB -0.555 37.477 38.460 -0.713 0.000 0.981 55 Y HN -0.194 nan 8.280 nan 0.000 0.507 56 V N 0.110 119.747 119.914 -0.462 0.000 2.392 56 V HA -0.335 3.783 4.120 -0.002 0.000 0.249 56 V C 2.227 178.147 176.094 -0.289 0.000 1.059 56 V CA 2.416 64.468 62.300 -0.413 0.000 1.051 56 V CB -1.007 30.731 31.823 -0.142 0.000 0.658 56 V HN 0.530 nan 8.190 nan 0.000 0.455 57 H N 0.898 119.823 119.070 -0.241 0.000 2.456 57 H HA -0.134 4.420 4.556 -0.002 0.000 0.296 57 H C 2.327 177.537 175.328 -0.196 0.000 1.079 57 H CA 1.888 57.831 56.048 -0.175 0.000 1.322 57 H CB -0.041 29.651 29.762 -0.117 0.000 1.388 57 H HN 0.606 nan 8.280 nan 0.000 0.538 58 T N -1.871 112.540 114.554 -0.238 0.000 3.088 58 T HA 0.091 4.439 4.350 -0.002 0.000 0.259 58 T C 0.812 175.319 174.700 -0.321 0.000 1.122 58 T CA -0.105 61.843 62.100 -0.252 0.000 1.095 58 T CB -0.253 68.496 68.868 -0.197 0.000 0.930 58 T HN 0.105 nan 8.240 nan 0.000 0.508 59 L N 1.211 122.189 121.223 -0.409 0.000 2.436 59 L HA 0.671 5.010 4.340 -0.002 0.000 0.265 59 L C 0.986 177.701 176.870 -0.258 0.000 1.168 59 L CA -0.187 54.432 54.840 -0.369 0.000 0.815 59 L CB 0.708 42.504 42.059 -0.438 0.000 1.109 59 L HN 0.473 nan 8.230 nan 0.000 0.462 60 G N 0.899 109.581 108.800 -0.196 0.000 2.342 60 G HA2 0.272 4.231 3.960 -0.002 0.000 0.297 60 G HA3 0.272 4.231 3.960 -0.002 0.000 0.297 60 G C -2.774 172.067 174.900 -0.098 0.000 1.313 60 G CA -0.342 44.675 45.100 -0.138 0.000 0.830 60 G HN 0.343 nan 8.290 nan 0.000 0.506 61 P HA 0.121 nan 4.420 nan 0.000 0.245 61 P C 1.840 179.111 177.300 -0.048 0.000 1.206 61 P CA 0.122 63.193 63.100 -0.048 0.000 0.781 61 P CB 0.393 32.080 31.700 -0.023 0.000 0.994 62 L N 0.133 121.324 121.223 -0.055 0.000 2.042 62 L HA -0.106 4.232 4.340 -0.002 0.000 0.210 62 L C -0.271 176.573 176.870 -0.044 0.000 1.076 62 L CA 2.080 56.893 54.840 -0.046 0.000 0.749 62 L CB -2.484 39.545 42.059 -0.051 0.000 0.893 62 L HN 0.073 nan 8.230 nan 0.000 0.432 63 P HA -0.125 nan 4.420 nan 0.000 0.216 63 P C 1.519 178.809 177.300 -0.016 0.000 1.153 63 P CA 1.637 64.718 63.100 -0.031 0.000 0.848 63 P CB 0.018 31.695 31.700 -0.037 0.000 0.787 64 A N 0.070 122.875 122.820 -0.024 0.000 1.933 64 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 64 A C 2.301 179.849 177.584 -0.059 0.000 1.175 64 A CA 2.020 54.043 52.037 -0.024 0.000 0.628 64 A CB -1.599 17.379 19.000 -0.037 0.000 0.814 64 A HN 0.186 nan 8.150 nan 0.000 0.444 65 A N -0.293 122.489 122.820 -0.062 0.000 1.930 65 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 65 A C 2.238 179.760 177.584 -0.103 0.000 1.175 65 A CA 1.345 53.329 52.037 -0.088 0.000 0.627 65 A CB -0.424 18.548 19.000 -0.048 0.000 0.815 65 A HN 0.531 nan 8.150 nan 0.000 0.443 66 R N -0.906 119.558 120.500 -0.059 0.000 2.115 66 R HA -0.025 4.314 4.340 -0.002 0.000 0.230 66 R C 2.189 178.465 176.300 -0.040 0.000 1.111 66 R CA 1.251 57.322 56.100 -0.048 0.000 0.976 66 R CB -0.545 29.735 30.300 -0.033 0.000 0.870 66 R HN 0.615 nan 8.270 nan 0.000 0.445 67 L N 0.809 122.028 121.223 -0.007 0.000 2.046 67 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 67 L C 2.110 178.986 176.870 0.009 0.000 1.077 67 L CA 1.252 56.150 54.840 0.096 0.000 0.747 67 L CB -0.137 41.975 42.059 0.088 0.000 0.896 67 L HN -0.074 nan 8.230 nan 0.000 0.432 68 V N 0.303 120.100 119.914 -0.195 0.000 2.295 68 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 68 V C 2.847 178.528 176.094 -0.690 0.000 1.049 68 V CA 1.703 63.706 62.300 -0.495 0.000 1.024 68 V CB -1.033 30.407 31.823 -0.638 0.000 0.648 68 V HN 0.618 nan 8.190 nan 0.000 0.447 69 A N -0.297 122.253 122.820 -0.451 0.000 1.902 69 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 69 A C 2.281 179.877 177.584 0.019 0.000 1.181 69 A CA 2.059 53.989 52.037 -0.179 0.000 0.623 69 A CB -0.456 18.535 19.000 -0.015 0.000 0.818 69 A HN 0.545 nan 8.150 nan 0.000 0.443 70 K N -0.378 120.026 120.400 0.007 0.000 2.097 70 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 70 K C 2.273 179.001 176.600 0.214 0.000 1.049 70 K CA 1.072 57.381 56.287 0.037 0.000 0.933 70 K CB -0.301 32.099 32.500 -0.166 0.000 0.717 70 K HN 0.455 nan 8.250 nan 0.000 0.442 71 A N 0.794 123.778 122.820 0.274 0.000 1.898 71 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 71 A C 1.639 179.384 177.584 0.269 0.000 1.181 71 A CA 1.006 53.202 52.037 0.265 0.000 0.620 71 A CB -0.681 18.345 19.000 0.043 0.000 0.819 71 A HN 0.365 nan 8.150 nan 0.000 0.442 72 W N -0.022 121.340 121.300 0.103 0.000 2.374 72 W HA -0.011 4.648 4.660 -0.001 0.000 0.288 72 W C 1.716 178.272 176.519 0.062 0.000 1.218 72 W CA 0.679 58.063 57.345 0.064 0.000 1.245 72 W CB -0.924 28.567 29.460 0.051 0.000 1.126 72 W HN 0.255 nan 8.180 nan 0.000 0.545 73 L N -0.517 120.888 121.223 0.305 0.000 2.592 73 L HA 0.084 4.423 4.340 -0.002 0.000 0.227 73 L C 0.006 176.960 176.870 0.141 0.000 1.127 73 L CA 0.588 55.542 54.840 0.190 0.000 0.884 73 L CB -0.210 41.943 42.059 0.156 0.000 1.065 73 L HN -0.283 nan 8.230 nan 0.000 0.457 74 D N -0.780 119.720 120.400 0.167 0.000 2.323 74 D HA 0.199 4.838 4.640 -0.002 0.000 0.242 74 D C -2.100 174.299 176.300 0.164 0.000 1.347 74 D CA -1.694 52.394 54.000 0.146 0.000 0.988 74 D CB 1.911 42.792 40.800 0.136 0.000 1.314 74 D HN -0.262 nan 8.370 nan 0.000 0.564 75 P HA -0.132 nan 4.420 nan 0.000 0.216 75 P C 1.068 178.418 177.300 0.084 0.000 1.150 75 P CA 0.954 64.111 63.100 0.095 0.000 0.843 75 P CB 0.534 32.275 31.700 0.068 0.000 0.787 76 E N -1.711 118.545 120.200 0.093 0.000 2.107 76 E HA -0.179 4.169 4.350 -0.002 0.000 0.191 76 E C 1.961 178.626 176.600 0.109 0.000 0.982 76 E CA 1.069 57.519 56.400 0.083 0.000 0.809 76 E CB -1.060 28.688 29.700 0.079 0.000 0.756 76 E HN 0.381 nan 8.360 nan 0.000 0.459 77 Y N 2.014 122.326 120.300 0.020 0.000 2.242 77 Y HA -0.139 4.410 4.550 -0.002 0.000 0.291 77 Y C 2.337 178.242 175.900 0.009 0.000 1.137 77 Y CA 1.693 59.800 58.100 0.012 0.000 1.181 77 Y CB -0.005 38.462 38.460 0.012 0.000 0.989 77 Y HN -0.075 nan 8.280 nan 0.000 0.527 78 K N 0.497 120.895 120.400 -0.004 0.000 2.057 78 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 78 K C 2.037 178.569 176.600 -0.113 0.000 1.049 78 K CA 1.755 57.994 56.287 -0.080 0.000 0.931 78 K CB -0.103 32.424 32.500 0.045 0.000 0.714 78 K HN 0.264 nan 8.250 nan 0.000 0.440 79 K N 0.409 120.775 120.400 -0.057 0.000 2.057 79 K HA -0.162 4.156 4.320 -0.002 0.000 0.207 79 K C 2.116 178.659 176.600 -0.096 0.000 1.049 79 K CA 1.269 57.525 56.287 -0.052 0.000 0.931 79 K CB -0.196 32.294 32.500 -0.017 0.000 0.714 79 K HN 0.111 nan 8.250 nan 0.000 0.440 80 L N 1.157 122.300 121.223 -0.132 0.000 2.046 80 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 80 L C 2.112 178.841 176.870 -0.235 0.000 1.077 80 L CA 1.684 56.431 54.840 -0.156 0.000 0.747 80 L CB -0.536 41.443 42.059 -0.133 0.000 0.896 80 L HN 0.199 nan 8.230 nan 0.000 0.432 81 C N -0.262 118.808 119.300 -0.383 0.000 2.413 81 C HA -0.190 4.269 4.460 -0.002 0.000 0.276 81 C C 2.718 177.585 174.990 -0.205 0.000 1.236 81 C CA 1.192 59.998 59.018 -0.353 0.000 1.735 81 C CB -0.991 26.500 27.740 -0.414 0.000 2.031 81 C HN 0.593 nan 8.230 nan 0.000 0.474 82 I N 0.490 120.966 120.570 -0.157 0.000 2.315 82 I HA -0.152 4.017 4.170 -0.002 0.000 0.248 82 I C 2.579 178.645 176.117 -0.086 0.000 1.117 82 I CA 1.596 62.835 61.300 -0.102 0.000 1.404 82 I CB -0.399 37.562 38.000 -0.066 0.000 1.071 82 I HN 0.326 nan 8.210 nan 0.000 0.419 83 E N 0.436 120.583 120.200 -0.088 0.000 2.216 83 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 83 E C 0.279 176.830 176.600 -0.082 0.000 0.973 83 E CA 0.756 57.115 56.400 -0.070 0.000 0.851 83 E CB 0.374 30.041 29.700 -0.054 0.000 0.804 83 E HN 0.163 nan 8.360 nan 0.000 0.477 84 D N -0.895 119.443 120.400 -0.104 0.000 2.586 84 D HA 0.217 4.856 4.640 -0.002 0.000 0.254 84 D C 0.779 176.994 176.300 -0.143 0.000 1.248 84 D CA 0.214 54.149 54.000 -0.109 0.000 0.843 84 D CB 0.416 41.170 40.800 -0.077 0.000 1.332 84 D HN 0.152 nan 8.370 nan 0.000 0.523 85 G N 0.597 109.288 108.800 -0.182 0.000 2.442 85 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.219 85 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.219 85 G C 1.574 176.329 174.900 -0.241 0.000 1.141 85 G CA 1.017 45.984 45.100 -0.221 0.000 0.763 85 G HN 0.409 nan 8.290 nan 0.000 0.554 86 V N 0.724 120.471 119.914 -0.278 0.000 2.295 86 V HA -0.173 3.945 4.120 -0.002 0.000 0.246 86 V C 2.672 178.731 176.094 -0.060 0.000 1.049 86 V CA 2.366 64.516 62.300 -0.251 0.000 1.024 86 V CB -0.316 31.388 31.823 -0.199 0.000 0.648 86 V HN 0.477 nan 8.190 nan 0.000 0.447 87 E N 0.636 120.809 120.200 -0.046 0.000 2.072 87 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 87 E C 2.117 178.748 176.600 0.051 0.000 0.985 87 E CA 1.524 57.931 56.400 0.011 0.000 0.801 87 E CB -0.490 29.210 29.700 -0.001 0.000 0.750 87 E HN 0.497 nan 8.360 nan 0.000 0.452 88 A N -0.036 122.788 122.820 0.007 0.000 1.933 88 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 88 A C 2.421 180.114 177.584 0.182 0.000 1.175 88 A CA 1.847 53.919 52.037 0.059 0.000 0.628 88 A CB -1.032 17.837 19.000 -0.219 0.000 0.814 88 A HN 0.321 nan 8.150 nan 0.000 0.444 89 S N -0.382 115.393 115.700 0.126 0.000 2.400 89 S HA -0.198 4.270 4.470 -0.002 0.000 0.232 89 S C 1.915 176.633 174.600 0.197 0.000 1.025 89 S CA 1.817 60.145 58.200 0.213 0.000 0.993 89 S CB -0.358 63.063 63.200 0.368 0.000 0.808 89 S HN 0.635 nan 8.310 nan 0.000 0.478 90 K N 0.799 121.299 120.400 0.165 0.000 2.152 90 K HA -0.008 4.311 4.320 -0.002 0.000 0.206 90 K C 2.203 178.855 176.600 0.087 0.000 1.048 90 K CA 1.130 57.488 56.287 0.118 0.000 0.933 90 K CB -0.317 32.240 32.500 0.096 0.000 0.721 90 K HN 0.431 nan 8.250 nan 0.000 0.447 91 A N 1.135 124.020 122.820 0.109 0.000 2.121 91 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 91 A C 1.865 179.447 177.584 -0.004 0.000 1.154 91 A CA 1.286 53.340 52.037 0.029 0.000 0.679 91 A CB -0.300 18.681 19.000 -0.031 0.000 0.795 91 A HN 0.199 nan 8.150 nan 0.000 0.458 92 V N -4.713 115.228 119.914 0.045 0.000 3.121 92 V HA 0.598 4.717 4.120 -0.002 0.000 0.344 92 V C 1.081 177.182 176.094 0.010 0.000 1.390 92 V CA 0.331 62.642 62.300 0.018 0.000 1.177 92 V CB -0.807 31.039 31.823 0.038 0.000 1.163 92 V HN 1.268 nan 8.190 nan 0.000 0.484 93 G N 0.267 109.076 108.800 0.015 0.000 2.162 93 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.260 93 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.260 93 G C 0.063 174.962 174.900 -0.002 0.000 0.976 93 G CA 0.162 45.263 45.100 0.001 0.000 0.655 93 G HN 0.972 nan 8.290 nan 0.000 0.533 94 V N 1.746 121.675 119.914 0.024 0.000 2.293 94 V HA 0.415 4.534 4.120 -0.002 0.000 0.275 94 V C 0.079 176.217 176.094 0.074 0.000 1.021 94 V CA -1.142 61.153 62.300 -0.009 0.000 0.815 94 V CB 1.457 33.251 31.823 -0.049 0.000 1.025 94 V HN 0.382 nan 8.190 nan 0.000 0.448 95 N N 3.712 122.434 118.700 0.036 0.000 2.439 95 N HA 0.122 4.861 4.740 -0.002 0.000 0.249 95 N C 0.515 176.081 175.510 0.093 0.000 1.003 95 N CA -0.345 52.772 53.050 0.113 0.000 0.942 95 N CB 1.051 39.572 38.487 0.057 0.000 1.115 95 N HN 0.611 nan 8.380 nan 0.000 0.505 96 W N 2.935 124.239 121.300 0.006 0.000 2.387 96 W HA -0.095 4.564 4.660 -0.002 0.000 0.272 96 W C 1.894 178.418 176.519 0.008 0.000 1.224 96 W CA 0.347 57.699 57.345 0.013 0.000 1.210 96 W CB -0.167 29.306 29.460 0.022 0.000 1.125 96 W HN 0.407 nan 8.180 nan 0.000 0.572 97 V N -0.740 119.288 119.914 0.191 0.000 2.492 97 V HA -0.142 3.977 4.120 -0.002 0.000 0.241 97 V C 2.287 178.392 176.094 0.018 0.000 1.041 97 V CA 2.258 64.630 62.300 0.119 0.000 1.057 97 V CB -1.011 30.886 31.823 0.123 0.000 0.711 97 V HN 0.254 nan 8.190 nan 0.000 0.468 98 T N -3.900 110.653 114.554 -0.002 0.000 3.044 98 T HA 0.041 4.390 4.350 -0.002 0.000 0.250 98 T C 1.806 176.430 174.700 -0.126 0.000 1.081 98 T CA 0.950 63.016 62.100 -0.057 0.000 1.040 98 T CB 0.285 69.139 68.868 -0.023 0.000 0.962 98 T HN 0.250 nan 8.240 nan 0.000 0.506 99 S N 2.587 118.203 115.700 -0.139 0.000 2.387 99 S HA 0.131 4.600 4.470 -0.002 0.000 0.226 99 S C -1.641 172.711 174.600 -0.414 0.000 1.026 99 S CA 0.206 58.298 58.200 -0.180 0.000 0.972 99 S CB -0.804 62.330 63.200 -0.110 0.000 0.814 99 S HN 0.491 nan 8.310 nan 0.000 0.477 100 P HA 0.187 nan 4.420 nan 0.000 0.274 100 P C -2.108 174.714 177.300 -0.797 0.000 1.237 100 P CA -1.299 61.130 63.100 -1.117 0.000 0.793 100 P CB 0.232 31.497 31.700 -0.725 0.000 0.977 101 P HA -0.186 nan 4.420 nan 0.000 0.219 101 P C 1.361 178.484 177.300 -0.295 0.000 1.146 101 P CA 1.678 64.493 63.100 -0.475 0.000 0.808 101 P CB -0.456 30.998 31.700 -0.410 0.000 0.779 102 T N -4.773 109.561 114.554 -0.366 0.000 2.867 102 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 102 T C 1.080 175.516 174.700 -0.439 0.000 1.057 102 T CA 0.817 62.569 62.100 -0.579 0.000 1.136 102 T CB -0.716 67.305 68.868 -1.411 0.000 0.874 102 T HN -0.024 nan 8.240 nan 0.000 0.466 103 Q N -0.261 119.354 119.800 -0.308 0.000 2.465 103 Q HA -0.159 4.179 4.340 -0.002 0.000 0.248 103 Q C 0.124 176.159 176.000 0.058 0.000 0.819 103 Q CA 1.431 57.176 55.803 -0.097 0.000 1.219 103 Q CB -2.529 26.199 28.738 -0.016 0.000 1.472 103 Q HN 0.941 nan 8.270 nan 0.000 0.630 104 F N -2.918 117.042 119.950 0.017 0.000 2.856 104 F HA 0.602 5.127 4.527 -0.002 0.000 0.333 104 F C 0.874 176.714 175.800 0.066 0.000 1.200 104 F CA 0.097 58.124 58.000 0.045 0.000 1.128 104 F CB 0.396 39.425 39.000 0.048 0.000 1.172 104 F HN 0.234 nan 8.300 nan 0.000 0.511 105 G N 1.446 110.258 108.800 0.020 0.000 2.758 105 G HA2 0.091 4.049 3.960 -0.002 0.000 0.686 105 G HA3 0.091 4.049 3.960 -0.002 0.000 0.686 105 G C -0.241 174.637 174.900 -0.037 0.000 1.389 105 G CA -0.547 44.582 45.100 0.048 0.000 0.845 105 G HN 1.002 nan 8.290 nan 0.000 0.572 106 T N -0.346 114.213 114.554 0.008 0.000 2.926 106 T HA 0.517 4.866 4.350 -0.002 0.000 0.307 106 T C -0.844 173.862 174.700 0.009 0.000 1.059 106 T CA -0.321 61.837 62.100 0.097 0.000 1.122 106 T CB 1.564 70.542 68.868 0.184 0.000 0.972 106 T HN 0.334 nan 8.240 nan 0.000 0.545 107 P HA -0.024 nan 4.420 nan 0.000 0.216 107 P C 1.474 178.557 177.300 -0.361 0.000 1.150 107 P CA 0.822 63.886 63.100 -0.061 0.000 0.837 107 P CB 0.076 31.737 31.700 -0.064 0.000 0.786 108 S N -1.328 114.193 115.700 -0.297 0.000 2.486 108 S HA 0.008 4.476 4.470 -0.002 0.000 0.220 108 S C 1.152 175.530 174.600 -0.369 0.000 1.011 108 S CA 0.663 58.659 58.200 -0.341 0.000 0.921 108 S CB -0.297 62.836 63.200 -0.112 0.000 0.785 108 S HN 0.224 nan 8.310 nan 0.000 0.517 109 D N -0.234 120.030 120.400 -0.227 0.000 2.392 109 D HA 0.200 4.839 4.640 -0.002 0.000 0.206 109 D C -0.209 176.221 176.300 0.217 0.000 1.046 109 D CA 0.151 54.183 54.000 0.052 0.000 0.865 109 D CB 0.182 41.065 40.800 0.139 0.000 0.969 109 D HN 0.240 nan 8.370 nan 0.000 0.509 110 Y N -0.446 119.999 120.300 0.242 0.000 2.658 110 Y HA -0.344 4.204 4.550 -0.002 0.000 0.455 110 Y C 0.741 176.841 175.900 0.333 0.000 1.562 110 Y CA -0.585 57.654 58.100 0.231 0.000 1.748 110 Y CB -0.973 37.571 38.460 0.140 0.000 1.846 110 Y HN 0.059 nan 8.280 nan 0.000 0.407 111 C N 1.019 120.571 119.300 0.419 0.000 2.975 111 C HA 0.460 4.918 4.460 -0.002 0.000 0.234 111 C C 0.259 175.259 174.990 0.017 0.000 1.666 111 C CA -0.385 58.814 59.018 0.302 0.000 1.534 111 C CB -1.199 26.700 27.740 0.266 0.000 2.642 111 C HN 0.563 nan 8.230 nan 0.000 0.516 112 N N 1.583 120.203 118.700 -0.133 0.000 2.726 112 N HA 0.357 5.096 4.740 -0.002 0.000 0.253 112 N C -0.906 174.311 175.510 -0.490 0.000 1.530 112 N CA -0.242 52.642 53.050 -0.277 0.000 0.772 112 N CB 0.301 38.687 38.487 -0.170 0.000 1.220 112 N HN 0.425 nan 8.380 nan 0.000 0.508 113 L N 1.235 121.950 121.223 -0.847 0.000 2.380 113 L HA 0.512 4.850 4.340 -0.002 0.000 0.273 113 L C -0.339 176.235 176.870 -0.493 0.000 1.138 113 L CA 0.274 54.582 54.840 -0.887 0.000 0.832 113 L CB 0.367 41.594 42.059 -1.386 0.000 1.124 113 L HN 0.288 nan 8.230 nan 0.000 0.454 114 R N 3.798 124.088 120.500 -0.350 0.000 2.599 114 R HA 0.640 4.979 4.340 -0.002 0.000 0.295 114 R C -1.493 174.768 176.300 -0.065 0.000 0.963 114 R CA -0.973 55.026 56.100 -0.168 0.000 0.883 114 R CB 2.179 32.440 30.300 -0.064 0.000 1.171 114 R HN 0.499 nan 8.270 nan 0.000 0.450 115 V N 5.172 125.032 119.914 -0.090 0.000 2.370 115 V HA 0.339 4.458 4.120 -0.002 0.000 0.279 115 V C -0.002 176.017 176.094 -0.124 0.000 1.029 115 V CA -0.697 61.545 62.300 -0.096 0.000 0.870 115 V CB 1.474 33.219 31.823 -0.129 0.000 0.984 115 V HN 0.538 nan 8.190 nan 0.000 0.451 116 L N 4.771 125.871 121.223 -0.206 0.000 2.257 116 L HA 0.650 4.989 4.340 -0.002 0.000 0.290 116 L C 0.591 177.249 176.870 -0.353 0.000 1.044 116 L CA -0.330 54.219 54.840 -0.484 0.000 0.810 116 L CB 1.240 42.716 42.059 -0.971 0.000 1.193 116 L HN 0.716 nan 8.230 nan 0.000 0.425 117 A N 2.952 125.685 122.820 -0.146 0.000 2.279 117 A HA 0.367 4.686 4.320 -0.002 0.000 0.306 117 A C -0.294 177.430 177.584 0.233 0.000 1.300 117 A CA -0.664 51.403 52.037 0.049 0.000 0.925 117 A CB 0.020 19.047 19.000 0.046 0.000 1.152 117 A HN 0.625 nan 8.150 nan 0.000 0.544 118 D N 1.332 121.878 120.400 0.243 0.000 2.360 118 D HA 0.487 5.126 4.640 -0.002 0.000 0.242 118 D C 0.780 177.157 176.300 0.128 0.000 1.184 118 D CA 0.895 55.023 54.000 0.214 0.000 0.930 118 D CB 1.117 42.023 40.800 0.178 0.000 1.161 118 D HN 0.691 nan 8.370 nan 0.000 0.447 119 S N -1.178 114.561 115.700 0.066 0.000 2.688 119 S HA 0.492 4.960 4.470 -0.002 0.000 0.275 119 S C -2.560 172.045 174.600 0.009 0.000 1.175 119 S CA -0.978 57.245 58.200 0.038 0.000 0.818 119 S CB 1.477 64.695 63.200 0.031 0.000 1.157 119 S HN 0.027 nan 8.310 nan 0.000 0.482 120 P HA 0.077 nan 4.420 nan 0.000 0.231 120 P C 0.861 178.150 177.300 -0.018 0.000 1.158 120 P CA 1.333 64.425 63.100 -0.014 0.000 0.763 120 P CB -0.157 31.532 31.700 -0.019 0.000 0.805 121 T N -5.290 109.252 114.554 -0.020 0.000 3.091 121 T HA 0.406 4.754 4.350 -0.002 0.000 0.277 121 T C -0.089 174.580 174.700 -0.051 0.000 0.996 121 T CA -0.328 61.754 62.100 -0.030 0.000 0.897 121 T CB -0.191 68.662 68.868 -0.025 0.000 1.109 121 T HN -0.110 nan 8.240 nan 0.000 0.534 122 L N 0.544 121.730 121.223 -0.061 0.000 2.493 122 L HA 0.747 5.085 4.340 -0.002 0.000 0.265 122 L C -1.802 174.979 176.870 -0.149 0.000 0.954 122 L CA -0.578 54.181 54.840 -0.135 0.000 0.844 122 L CB 2.231 44.202 42.059 -0.146 0.000 1.302 122 L HN -0.062 nan 8.230 nan 0.000 0.405 123 K N 3.246 123.519 120.400 -0.211 0.000 2.541 123 K HA 0.458 4.777 4.320 -0.002 0.000 0.250 123 K C -1.506 174.982 176.600 -0.186 0.000 0.950 123 K CA -0.566 55.651 56.287 -0.118 0.000 0.805 123 K CB 1.075 33.554 32.500 -0.034 0.000 1.166 123 K HN 0.866 nan 8.250 nan 0.000 0.430 124 H N 0.099 119.163 119.070 -0.009 0.000 2.502 124 H HA 0.596 5.151 4.556 -0.001 0.000 0.338 124 H C -0.653 174.671 175.328 -0.007 0.000 1.155 124 H CA -0.669 55.361 56.048 -0.030 0.000 1.237 124 H CB 2.132 31.858 29.762 -0.061 0.000 1.534 124 H HN 0.181 nan 8.280 nan 0.000 0.523 125 V N 2.712 122.701 119.914 0.125 0.000 2.932 125 V HA 0.488 4.607 4.120 -0.002 0.000 0.307 125 V C -1.356 174.807 176.094 0.115 0.000 1.147 125 V CA -0.611 61.759 62.300 0.117 0.000 0.951 125 V CB 2.005 33.886 31.823 0.097 0.000 1.031 125 V HN 0.580 nan 8.190 nan 0.000 0.426 126 V N 6.053 126.089 119.914 0.204 0.000 2.769 126 V HA 0.893 5.012 4.120 -0.002 0.000 0.312 126 V C -0.203 176.151 176.094 0.433 0.000 1.058 126 V CA -0.402 62.050 62.300 0.254 0.000 0.952 126 V CB 1.720 33.709 31.823 0.278 0.000 1.019 126 V HN 0.936 nan 8.190 nan 0.000 0.445 127 V N 2.608 122.705 119.914 0.305 0.000 3.242 127 V HA 0.579 4.698 4.120 -0.002 0.000 0.298 127 V C -1.621 174.550 176.094 0.128 0.000 1.352 127 V CA -0.488 61.898 62.300 0.142 0.000 1.052 127 V CB 2.323 34.076 31.823 -0.117 0.000 1.101 127 V HN 1.114 nan 8.190 nan 0.000 0.446 128 C N 3.642 122.940 119.300 -0.003 0.000 2.521 128 C HA 0.515 4.974 4.460 -0.002 0.000 0.291 128 C C 1.739 176.738 174.990 0.014 0.000 1.074 128 C CA 0.367 59.437 59.018 0.086 0.000 1.495 128 C CB -0.386 27.457 27.740 0.173 0.000 1.862 128 C HN 1.170 nan 8.230 nan 0.000 0.418 129 T N 2.578 117.140 114.554 0.012 0.000 2.881 129 T HA -0.025 4.324 4.350 -0.002 0.000 0.270 129 T C 0.997 175.711 174.700 0.023 0.000 1.068 129 T CA 0.946 63.047 62.100 0.000 0.000 1.131 129 T CB -0.183 68.679 68.868 -0.009 0.000 0.871 129 T HN 0.673 nan 8.240 nan 0.000 0.479 135 P HA 0.176 nan 4.420 nan 0.000 0.226 135 P C -0.040 177.271 177.300 0.019 0.000 1.783 135 P CA 0.301 63.488 63.100 0.146 0.000 0.980 135 P CB 0.010 31.788 31.700 0.129 0.000 1.967 136 R N 1.085 121.631 120.500 0.077 0.000 2.119 136 R HA -0.153 4.186 4.340 -0.002 0.000 0.246 136 R C -0.674 175.499 176.300 -0.211 0.000 1.146 136 R CA 1.874 57.978 56.100 0.006 0.000 0.962 136 R CB -2.143 28.175 30.300 0.029 0.000 0.863 136 R HN 0.361 nan 8.270 nan 0.000 0.442 137 P HA -0.164 nan 4.420 nan 0.000 0.216 137 P C 1.201 178.220 177.300 -0.468 0.000 1.150 137 P CA 1.298 64.047 63.100 -0.586 0.000 0.843 137 P CB 0.075 31.081 31.700 -1.157 0.000 0.787 138 I N -2.631 117.731 120.570 -0.347 0.000 4.070 138 I HA 0.070 4.238 4.170 -0.002 0.000 0.328 138 I C 1.254 177.319 176.117 -0.086 0.000 1.298 138 I CA 0.294 61.526 61.300 -0.115 0.000 1.173 138 I CB 0.398 38.489 38.000 0.151 0.000 1.051 138 I HN -0.150 nan 8.210 nan 0.000 0.409 139 L N 0.053 121.211 121.223 -0.108 0.000 2.840 139 L HA 0.535 4.874 4.340 -0.002 0.000 0.249 139 L C 0.674 177.536 176.870 -0.012 0.000 1.119 139 L CA 0.898 55.684 54.840 -0.090 0.000 0.930 139 L CB 0.472 42.393 42.059 -0.230 0.000 1.295 139 L HN 0.253 nan 8.230 nan 0.000 0.534 140 G N -0.355 108.426 108.800 -0.031 0.000 2.548 140 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.208 140 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.208 140 G C -0.914 174.007 174.900 0.035 0.000 1.308 140 G CA -0.550 44.521 45.100 -0.048 0.000 0.924 140 G HN 0.173 nan 8.290 nan 0.000 0.540 141 Q N 0.301 120.043 119.800 -0.096 0.000 2.306 141 Q HA 0.522 4.861 4.340 -0.002 0.000 0.241 141 Q C 1.098 176.774 176.000 -0.541 0.000 0.948 141 Q CA 0.377 56.045 55.803 -0.225 0.000 0.886 141 Q CB 1.291 29.910 28.738 -0.198 0.000 1.227 141 Q HN 1.156 nan 8.270 nan 0.000 0.457 142 S N 1.629 116.772 115.700 -0.929 0.000 2.585 142 S HA 0.422 4.890 4.470 -0.002 0.000 0.273 142 S C -2.333 171.799 174.600 -0.781 0.000 1.339 142 S CA -1.129 56.202 58.200 -1.449 0.000 1.028 142 S CB 0.378 62.876 63.200 -1.171 0.000 0.906 142 S HN 0.282 nan 8.310 nan 0.000 0.528 143 P HA 0.277 nan 4.420 nan 0.000 0.274 143 P C 0.702 177.633 177.300 -0.615 0.000 1.231 143 P CA -0.390 62.262 63.100 -0.746 0.000 0.790 143 P CB 0.527 31.424 31.700 -1.338 0.000 0.951 144 E N 2.420 122.402 120.200 -0.363 0.000 2.085 144 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 144 E C 1.433 177.971 176.600 -0.103 0.000 0.994 144 E CA 1.724 58.025 56.400 -0.166 0.000 0.801 144 E CB -0.568 29.112 29.700 -0.032 0.000 0.743 144 E HN 0.608 nan 8.360 nan 0.000 0.453 145 W N -0.355 120.949 121.300 0.008 0.000 2.425 145 W HA -0.177 4.482 4.660 -0.002 0.000 0.277 145 W C 1.671 178.156 176.519 -0.056 0.000 1.231 145 W CA 0.569 57.916 57.345 0.003 0.000 1.248 145 W CB -1.294 28.180 29.460 0.022 0.000 1.117 145 W HN 0.140 nan 8.180 nan 0.000 0.568 146 Y N 2.795 122.693 120.300 -0.670 0.000 2.293 146 Y HA -0.113 4.435 4.550 -0.003 0.000 0.291 146 Y C 2.502 178.342 175.900 -0.099 0.000 1.137 146 Y CA 2.258 60.004 58.100 -0.591 0.000 1.202 146 Y CB -0.345 37.602 38.460 -0.854 0.000 0.990 146 Y HN -0.167 nan 8.280 nan 0.000 0.537 147 R N 0.174 120.664 120.500 -0.016 0.000 2.297 147 R HA 0.067 4.405 4.340 -0.002 0.000 0.197 147 R C 0.916 177.249 176.300 0.055 0.000 0.943 147 R CA 0.536 56.648 56.100 0.018 0.000 1.038 147 R CB -0.189 30.107 30.300 -0.005 0.000 0.957 147 R HN 0.235 nan 8.270 nan 0.000 0.484 148 S N 1.069 116.833 115.700 0.107 0.000 2.562 148 S HA 0.122 4.591 4.470 -0.002 0.000 0.281 148 S C -1.873 172.817 174.600 0.150 0.000 1.333 148 S CA -1.239 57.044 58.200 0.138 0.000 1.052 148 S CB 1.311 64.624 63.200 0.188 0.000 0.884 148 S HN -0.185 nan 8.310 nan 0.000 0.506 149 P HA -0.141 nan 4.420 nan 0.000 0.218 149 P C 1.595 178.971 177.300 0.128 0.000 1.148 149 P CA 0.934 64.095 63.100 0.100 0.000 0.822 149 P CB -0.027 31.720 31.700 0.078 0.000 0.784 150 N N -1.103 117.687 118.700 0.150 0.000 2.043 150 N HA -0.223 4.515 4.740 -0.002 0.000 0.193 150 N C 1.810 177.458 175.510 0.230 0.000 1.037 150 N CA 1.456 54.606 53.050 0.166 0.000 0.851 150 N CB -0.768 37.810 38.487 0.152 0.000 1.027 150 N HN 0.069 nan 8.380 nan 0.000 0.422 151 Y N 1.736 122.127 120.300 0.151 0.000 2.181 151 Y HA -0.052 4.496 4.550 -0.002 0.000 0.288 151 Y C 2.480 178.450 175.900 0.116 0.000 1.146 151 Y CA 1.576 59.788 58.100 0.188 0.000 1.164 151 Y CB -0.190 38.436 38.460 0.278 0.000 0.982 151 Y HN 0.051 nan 8.280 nan 0.000 0.515 152 R N -0.435 120.150 120.500 0.141 0.000 2.148 152 R HA -0.084 4.254 4.340 -0.002 0.000 0.227 152 R C 2.331 178.632 176.300 0.003 0.000 1.103 152 R CA 1.350 57.458 56.100 0.012 0.000 0.983 152 R CB -0.149 30.180 30.300 0.048 0.000 0.874 152 R HN 0.338 nan 8.270 nan 0.000 0.451 153 R N 0.009 120.547 120.500 0.064 0.000 2.066 153 R HA 0.051 4.390 4.340 -0.002 0.000 0.224 153 R C 2.283 178.659 176.300 0.127 0.000 1.122 153 R CA 1.000 57.154 56.100 0.092 0.000 0.974 153 R CB 0.025 30.408 30.300 0.138 0.000 0.871 153 R HN 0.135 nan 8.270 nan 0.000 0.435 154 R N 0.256 120.866 120.500 0.182 0.000 2.080 154 R HA -0.012 4.327 4.340 -0.002 0.000 0.222 154 R C 2.276 178.672 176.300 0.161 0.000 1.107 154 R CA 0.574 56.871 56.100 0.328 0.000 0.980 154 R CB -0.459 30.040 30.300 0.331 0.000 0.879 154 R HN 0.067 nan 8.270 nan 0.000 0.439 155 L N 1.652 122.839 121.223 -0.060 0.000 2.013 155 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 155 L C 2.305 179.109 176.870 -0.110 0.000 1.073 155 L CA 1.663 56.417 54.840 -0.144 0.000 0.753 155 L CB -0.378 41.390 42.059 -0.485 0.000 0.890 155 L HN 0.090 nan 8.230 nan 0.000 0.432 156 V N -2.715 117.115 119.914 -0.141 0.000 2.759 156 V HA -0.178 3.940 4.120 -0.002 0.000 0.256 156 V C 2.496 178.466 176.094 -0.207 0.000 1.080 156 V CA 1.967 64.181 62.300 -0.144 0.000 1.101 156 V CB -0.986 30.760 31.823 -0.129 0.000 0.698 156 V HN 0.590 nan 8.190 nan 0.000 0.477 157 R N -1.481 118.832 120.500 -0.311 0.000 2.221 157 R HA 0.140 4.478 4.340 -0.002 0.000 0.195 157 R C 0.816 176.714 176.300 -0.670 0.000 0.956 157 R CA 0.304 56.019 56.100 -0.641 0.000 1.064 157 R CB 0.393 29.981 30.300 -1.186 0.000 1.049 157 R HN 0.606 nan 8.270 nan 0.000 0.534 158 W N 1.881 123.169 121.300 -0.020 0.000 1.505 158 W HA 0.318 4.976 4.660 -0.004 0.000 0.300 158 W C -2.181 174.338 176.519 -0.000 0.000 0.826 158 W CA -1.702 55.639 57.345 -0.007 0.000 2.485 158 W CB 1.212 30.672 29.460 0.000 0.000 2.163 158 W HN 0.064 nan 8.180 nan 0.000 0.518 159 P HA -0.213 nan 4.420 nan 0.000 0.216 159 P C 1.597 178.963 177.300 0.110 0.000 1.150 159 P CA 1.620 64.772 63.100 0.087 0.000 0.837 159 P CB 0.383 32.095 31.700 0.020 0.000 0.786 160 R N -0.060 120.501 120.500 0.102 0.000 2.081 160 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 160 R C 2.456 178.821 176.300 0.108 0.000 1.131 160 R CA 1.458 57.612 56.100 0.090 0.000 0.960 160 R CB -0.891 29.454 30.300 0.074 0.000 0.856 160 R HN 0.300 nan 8.270 nan 0.000 0.436 161 Q N 0.031 119.914 119.800 0.137 0.000 2.049 161 Q HA -0.038 4.301 4.340 -0.002 0.000 0.198 161 Q C 2.277 178.348 176.000 0.118 0.000 0.971 161 Q CA 1.007 56.875 55.803 0.108 0.000 0.833 161 Q CB -0.328 28.467 28.738 0.096 0.000 0.896 161 Q HN 0.054 nan 8.270 nan 0.000 0.434 162 V N 0.563 120.581 119.914 0.174 0.000 2.343 162 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 162 V C 2.089 178.375 176.094 0.321 0.000 1.051 162 V CA 1.504 63.942 62.300 0.230 0.000 1.036 162 V CB -0.552 31.437 31.823 0.276 0.000 0.654 162 V HN 0.335 nan 8.190 nan 0.000 0.451 163 L N 0.042 121.417 121.223 0.254 0.000 2.083 163 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 163 L C 2.717 179.712 176.870 0.208 0.000 1.083 163 L CA 1.483 56.469 54.840 0.244 0.000 0.752 163 L CB -0.772 41.366 42.059 0.132 0.000 0.899 163 L HN 0.375 nan 8.230 nan 0.000 0.433 164 A N -0.050 122.850 122.820 0.134 0.000 1.933 164 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 164 A C 2.132 179.753 177.584 0.060 0.000 1.175 164 A CA 1.611 53.698 52.037 0.083 0.000 0.628 164 A CB -0.400 18.632 19.000 0.053 0.000 0.814 164 A HN 0.453 nan 8.150 nan 0.000 0.444 165 E N -1.290 118.936 120.200 0.043 0.000 2.153 165 E HA -0.157 4.191 4.350 -0.002 0.000 0.194 165 E C 1.284 177.802 176.600 -0.136 0.000 0.988 165 E CA 1.111 57.467 56.400 -0.073 0.000 0.811 165 E CB -0.247 29.369 29.700 -0.140 0.000 0.746 165 E HN 0.743 nan 8.360 nan 0.000 0.466 166 F N -0.411 119.510 119.950 -0.049 0.000 2.748 166 F HA 0.111 4.637 4.527 -0.003 0.000 0.299 166 F C 1.556 177.329 175.800 -0.044 0.000 1.154 166 F CA 0.734 58.686 58.000 -0.080 0.000 1.446 166 F CB 0.694 39.643 39.000 -0.085 0.000 1.112 166 F HN 0.090 nan 8.300 nan 0.000 0.584 167 G N 0.868 109.743 108.800 0.125 0.000 2.131 167 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.223 167 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.223 167 G C -0.467 174.484 174.900 0.085 0.000 0.990 167 G CA -0.060 45.088 45.100 0.080 0.000 0.671 167 G HN 0.223 nan 8.290 nan 0.000 0.521 168 L N 0.401 121.687 121.223 0.105 0.000 2.333 168 L HA 0.870 5.209 4.340 -0.002 0.000 0.280 168 L C -0.408 176.501 176.870 0.066 0.000 1.004 168 L CA -0.886 54.002 54.840 0.080 0.000 0.820 168 L CB 1.877 43.984 42.059 0.081 0.000 1.247 168 L HN 0.290 nan 8.230 nan 0.000 0.416 169 Q N 3.759 123.587 119.800 0.046 0.000 2.372 169 Q HA 0.722 5.061 4.340 -0.002 0.000 0.273 169 Q C -1.959 174.056 176.000 0.025 0.000 1.078 169 Q CA -0.678 55.147 55.803 0.036 0.000 0.806 169 Q CB 2.162 30.918 28.738 0.030 0.000 1.332 169 Q HN 0.752 nan 8.270 nan 0.000 0.435 170 L N 3.287 124.522 121.223 0.020 0.000 2.333 170 L HA 0.642 4.981 4.340 -0.002 0.000 0.263 170 L C -2.218 174.654 176.870 0.004 0.000 1.014 170 L CA -1.954 52.891 54.840 0.009 0.000 0.820 170 L CB 1.845 43.907 42.059 0.004 0.000 1.352 170 L HN 0.616 nan 8.230 nan 0.000 0.421 171 P HA 0.013 nan 4.420 nan 0.000 0.266 171 P C 0.398 177.695 177.300 -0.005 0.000 1.193 171 P CA -0.011 63.087 63.100 -0.004 0.000 0.770 171 P CB 0.594 32.289 31.700 -0.008 0.000 0.836 172 S N 1.453 117.152 115.700 -0.003 0.000 2.419 172 S HA -0.188 4.280 4.470 -0.002 0.000 0.233 172 S C 1.385 175.980 174.600 -0.008 0.000 1.016 172 S CA 1.071 59.269 58.200 -0.002 0.000 0.974 172 S CB -0.647 62.553 63.200 0.000 0.000 0.786 172 S HN 0.661 nan 8.310 nan 0.000 0.492 173 E N 1.405 121.598 120.200 -0.011 0.000 2.371 173 E HA 0.075 4.424 4.350 -0.002 0.000 0.194 173 E C 0.394 176.982 176.600 -0.021 0.000 1.012 173 E CA 0.126 56.517 56.400 -0.015 0.000 0.860 173 E CB -0.568 29.124 29.700 -0.013 0.000 0.811 173 E HN 0.400 nan 8.360 nan 0.000 0.502 174 V N 2.511 122.412 119.914 -0.022 0.000 2.655 174 V HA -0.057 4.061 4.120 -0.002 0.000 0.300 174 V C 0.523 176.591 176.094 -0.043 0.000 1.044 174 V CA 0.062 62.343 62.300 -0.032 0.000 1.095 174 V CB 1.059 32.865 31.823 -0.029 0.000 0.952 174 V HN 0.297 nan 8.190 nan 0.000 0.485 175 Q N 4.765 124.528 119.800 -0.061 0.000 2.323 175 Q HA 0.342 4.680 4.340 -0.002 0.000 0.257 175 Q C -0.744 175.190 176.000 -0.109 0.000 1.022 175 Q CA -0.251 55.505 55.803 -0.079 0.000 0.919 175 Q CB 0.504 29.189 28.738 -0.089 0.000 1.220 175 Q HN 0.683 nan 8.270 nan 0.000 0.427 176 I N 4.776 125.295 120.570 -0.086 0.000 2.342 176 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 176 I C 0.102 176.154 176.117 -0.110 0.000 1.010 176 I CA -0.330 60.914 61.300 -0.092 0.000 1.308 176 I CB 1.083 39.057 38.000 -0.043 0.000 1.400 176 I HN 0.554 nan 8.210 nan 0.000 0.488 177 R N 6.286 126.689 120.500 -0.161 0.000 2.393 177 R HA 0.567 4.905 4.340 -0.002 0.000 0.315 177 R C -1.609 174.656 176.300 -0.059 0.000 0.952 177 R CA -0.533 55.491 56.100 -0.127 0.000 0.842 177 R CB 1.546 31.735 30.300 -0.185 0.000 1.163 177 R HN 0.415 nan 8.270 nan 0.000 0.450 178 V N 3.832 123.715 119.914 -0.050 0.000 2.407 178 V HA 0.509 4.628 4.120 -0.002 0.000 0.278 178 V C 0.080 176.137 176.094 -0.061 0.000 1.037 178 V CA -0.583 61.693 62.300 -0.041 0.000 0.900 178 V CB 1.321 33.111 31.823 -0.054 0.000 0.983 178 V HN 0.908 nan 8.190 nan 0.000 0.459 179 A N 3.499 126.263 122.820 -0.093 0.000 2.271 179 A HA 0.585 4.903 4.320 -0.002 0.000 0.317 179 A C -0.461 177.098 177.584 -0.042 0.000 1.245 179 A CA -0.460 51.454 52.037 -0.205 0.000 0.857 179 A CB 0.630 19.231 19.000 -0.665 0.000 1.175 179 A HN 0.748 nan 8.150 nan 0.000 0.512 180 D N 2.472 122.896 120.400 0.040 0.000 2.412 180 D HA 0.288 4.927 4.640 -0.002 0.000 0.224 180 D C -0.225 176.214 176.300 0.232 0.000 1.093 180 D CA -0.025 54.040 54.000 0.109 0.000 0.850 180 D CB 0.818 41.648 40.800 0.050 0.000 1.046 180 D HN 0.250 nan 8.370 nan 0.000 0.507 181 S N 3.975 119.861 115.700 0.310 0.000 4.120 181 S HA -0.001 4.467 4.470 -0.002 0.000 0.215 181 S C 1.388 176.094 174.600 0.177 0.000 1.347 181 S CA -0.683 57.700 58.200 0.305 0.000 0.889 181 S CB -0.407 62.987 63.200 0.322 0.000 1.585 181 S HN 0.529 nan 8.310 nan 0.000 0.447 182 N N 1.341 120.120 118.700 0.132 0.000 2.373 182 N HA -0.017 4.722 4.740 -0.002 0.000 0.181 182 N C 0.617 176.162 175.510 0.058 0.000 1.082 182 N CA 0.263 53.366 53.050 0.088 0.000 0.885 182 N CB 0.192 38.718 38.487 0.066 0.000 0.977 182 N HN 0.368 nan 8.380 nan 0.000 0.462 183 Q N 0.808 120.625 119.800 0.029 0.000 3.087 183 Q HA 0.336 4.675 4.340 -0.002 0.000 0.202 183 Q C 0.587 176.543 176.000 -0.074 0.000 1.163 183 Q CA -0.388 55.396 55.803 -0.032 0.000 0.389 183 Q CB 0.136 28.840 28.738 -0.057 0.000 5.541 183 Q HN 0.085 nan 8.270 nan 0.000 0.301 184 K N 0.525 120.810 120.400 -0.191 0.000 2.444 184 K HA 0.196 4.514 4.320 -0.002 0.000 0.193 184 K C 0.002 176.542 176.600 -0.099 0.000 1.024 184 K CA 0.181 56.304 56.287 -0.273 0.000 1.077 184 K CB 0.392 32.553 32.500 -0.565 0.000 0.833 184 K HN 0.262 nan 8.250 nan 0.000 0.517 185 T N 1.904 116.360 114.554 -0.163 0.000 2.856 185 T HA 0.253 4.602 4.350 -0.002 0.000 0.292 185 T C -0.004 174.461 174.700 -0.391 0.000 0.980 185 T CA -0.428 61.484 62.100 -0.314 0.000 1.091 185 T CB 0.884 69.485 68.868 -0.446 0.000 0.936 185 T HN -0.031 nan 8.240 nan 0.000 0.503 186 R N 1.915 122.166 120.500 -0.415 0.000 2.740 186 R HA 0.520 4.859 4.340 -0.002 0.000 0.282 186 R C -1.343 174.694 176.300 -0.438 0.000 0.969 186 R CA -0.663 55.271 56.100 -0.276 0.000 0.918 186 R CB 1.432 31.754 30.300 0.037 0.000 1.175 186 R HN 0.606 nan 8.270 nan 0.000 0.464 187 Y N 1.350 121.629 120.300 -0.036 0.000 2.524 187 Y HA 0.625 5.174 4.550 -0.001 0.000 0.344 187 Y C 0.610 176.447 175.900 -0.104 0.000 1.012 187 Y CA -1.148 56.902 58.100 -0.083 0.000 1.068 187 Y CB 1.809 40.234 38.460 -0.057 0.000 1.249 187 Y HN 0.457 nan 8.280 nan 0.000 0.468 188 I N -1.106 119.501 120.570 0.062 0.000 2.647 188 I HA 0.777 4.945 4.170 -0.002 0.000 0.295 188 I C -1.506 174.589 176.117 -0.037 0.000 1.078 188 I CA -1.280 60.008 61.300 -0.020 0.000 1.048 188 I CB 1.967 39.940 38.000 -0.046 0.000 1.239 188 I HN 0.239 nan 8.210 nan 0.000 0.421 189 V N 5.683 125.575 119.914 -0.036 0.000 2.465 189 V HA 0.327 4.445 4.120 -0.002 0.000 0.279 189 V C 0.212 176.289 176.094 -0.029 0.000 1.045 189 V CA -0.405 61.872 62.300 -0.038 0.000 0.938 189 V CB 1.520 33.359 31.823 0.027 0.000 0.986 189 V HN 0.823 nan 8.190 nan 0.000 0.467 190 M N 8.547 128.131 119.600 -0.027 0.000 2.152 190 M HA 0.418 4.897 4.480 -0.002 0.000 0.354 190 M C -2.583 173.791 176.300 0.123 0.000 1.173 190 M CA -1.801 53.490 55.300 -0.015 0.000 1.110 190 M CB 1.420 33.995 32.600 -0.042 0.000 1.366 190 M HN 0.378 nan 8.290 nan 0.000 0.415 191 P HA 0.120 nan 4.420 nan 0.000 0.272 191 P C -0.642 176.928 177.300 0.451 0.000 1.240 191 P CA -0.446 62.823 63.100 0.282 0.000 0.791 191 P CB 0.318 32.184 31.700 0.277 0.000 0.978 192 V N -1.253 118.817 119.914 0.261 0.000 2.811 192 V HA 0.292 4.410 4.120 -0.002 0.000 0.302 192 V C 0.620 176.658 176.094 -0.094 0.000 1.063 192 V CA -0.748 61.630 62.300 0.131 0.000 1.088 192 V CB -0.008 31.822 31.823 0.012 0.000 0.982 192 V HN 0.456 nan 8.190 nan 0.000 0.485 193 R N 5.203 125.310 120.500 -0.655 0.000 2.401 193 R HA 0.327 4.665 4.340 -0.002 0.000 0.299 193 R C -2.139 173.757 176.300 -0.673 0.000 1.064 193 R CA -1.197 54.072 56.100 -1.384 0.000 1.000 193 R CB 0.578 29.896 30.300 -1.635 0.000 0.973 193 R HN 0.821 nan 8.270 nan 0.000 0.438 194 P HA 0.092 nan 4.420 nan 0.000 0.276 194 P C -0.864 176.216 177.300 -0.365 0.000 1.244 194 P CA -0.314 62.584 63.100 -0.337 0.000 0.801 194 P CB 0.821 32.383 31.700 -0.231 0.000 1.006 195 E N 0.032 120.077 120.200 -0.259 0.000 2.409 195 E HA 0.260 4.609 4.350 -0.002 0.000 0.257 195 E C 1.269 177.700 176.600 -0.282 0.000 1.150 195 E CA 0.683 56.939 56.400 -0.239 0.000 0.942 195 E CB -0.186 29.421 29.700 -0.155 0.000 0.979 195 E HN 0.840 nan 8.360 nan 0.000 0.447 196 G N 0.783 109.422 108.800 -0.269 0.000 2.132 196 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.234 196 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.234 196 G C 0.554 175.121 174.900 -0.555 0.000 0.989 196 G CA 0.744 45.681 45.100 -0.271 0.000 0.676 196 G HN 0.576 nan 8.290 nan 0.000 0.522 197 T N -2.186 111.909 114.554 -0.766 0.000 3.296 197 T HA 0.412 4.761 4.350 -0.002 0.000 0.285 197 T C -0.038 174.235 174.700 -0.711 0.000 1.014 197 T CA 0.162 61.376 62.100 -1.477 0.000 0.920 197 T CB 0.730 68.744 68.868 -1.423 0.000 1.143 197 T HN 0.082 nan 8.240 nan 0.000 0.522 198 D N 2.287 122.499 120.400 -0.312 0.000 2.531 198 D HA 0.375 5.014 4.640 -0.002 0.000 0.239 198 D C 1.622 177.976 176.300 0.090 0.000 1.144 198 D CA 1.786 55.735 54.000 -0.085 0.000 0.869 198 D CB 0.401 41.177 40.800 -0.040 0.000 1.160 198 D HN 0.561 nan 8.370 nan 0.000 0.484 199 G N 1.720 110.581 108.800 0.102 0.000 2.168 199 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.263 199 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.263 199 G C 0.027 175.099 174.900 0.287 0.000 0.977 199 G CA -0.103 45.096 45.100 0.166 0.000 0.659 199 G HN 0.412 nan 8.290 nan 0.000 0.533 200 W N 1.902 123.215 121.300 0.022 0.000 2.170 200 W HA 0.487 5.147 4.660 -0.001 0.000 0.342 200 W C 1.538 178.087 176.519 0.050 0.000 1.294 200 W CA 0.282 57.650 57.345 0.037 0.000 1.246 200 W CB 0.078 29.567 29.460 0.049 0.000 1.156 200 W HN 0.430 nan 8.180 nan 0.000 0.572 201 T N -1.391 113.282 114.554 0.198 0.000 2.754 201 T HA 0.074 4.423 4.350 -0.002 0.000 0.286 201 T C 1.078 175.874 174.700 0.161 0.000 0.997 201 T CA -0.310 61.865 62.100 0.125 0.000 0.982 201 T CB 1.072 69.964 68.868 0.039 0.000 1.027 201 T HN 0.621 nan 8.240 nan 0.000 0.529 202 E N 0.183 120.451 120.200 0.113 0.000 2.085 202 E HA -0.224 4.124 4.350 -0.002 0.000 0.194 202 E C 1.312 177.971 176.600 0.098 0.000 0.994 202 E CA 1.584 58.051 56.400 0.111 0.000 0.801 202 E CB -0.182 29.550 29.700 0.054 0.000 0.743 202 E HN 0.677 nan 8.360 nan 0.000 0.453 203 D N 0.403 120.834 120.400 0.053 0.000 2.117 203 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 203 D C 2.036 178.359 176.300 0.039 0.000 0.987 203 D CA 1.059 55.074 54.000 0.026 0.000 0.829 203 D CB -0.259 40.535 40.800 -0.010 0.000 0.961 203 D HN 0.311 nan 8.370 nan 0.000 0.460 204 Q N -0.228 119.588 119.800 0.026 0.000 2.084 204 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 204 Q C 2.468 178.642 176.000 0.292 0.000 0.978 204 Q CA 0.700 56.482 55.803 -0.034 0.000 0.844 204 Q CB -0.035 28.516 28.738 -0.312 0.000 0.898 204 Q HN 0.312 nan 8.270 nan 0.000 0.426 205 L N -0.129 121.359 121.223 0.442 0.000 2.056 205 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 205 L C 2.488 179.580 176.870 0.371 0.000 1.078 205 L CA 0.888 56.073 54.840 0.574 0.000 0.749 205 L CB -0.541 41.873 42.059 0.592 0.000 0.901 205 L HN 0.197 nan 8.230 nan 0.000 0.433 206 A N -0.380 122.554 122.820 0.190 0.000 1.972 206 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 206 A C 2.233 179.871 177.584 0.091 0.000 1.169 206 A CA 1.746 53.827 52.037 0.073 0.000 0.635 206 A CB -0.512 18.504 19.000 0.027 0.000 0.810 206 A HN 0.465 nan 8.150 nan 0.000 0.446 207 E N 0.016 120.287 120.200 0.118 0.000 2.160 207 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 207 E C 1.648 178.329 176.600 0.136 0.000 0.991 207 E CA 1.436 57.893 56.400 0.097 0.000 0.810 207 E CB -0.233 29.504 29.700 0.062 0.000 0.742 207 E HN 0.856 nan 8.360 nan 0.000 0.466 208 I N -2.207 118.496 120.570 0.222 0.000 3.793 208 I HA 0.124 4.292 4.170 -0.002 0.000 0.315 208 I C 0.004 176.237 176.117 0.193 0.000 1.275 208 I CA -0.223 61.214 61.300 0.228 0.000 1.214 208 I CB 0.810 39.000 38.000 0.317 0.000 1.018 208 I HN -0.243 nan 8.210 nan 0.000 0.439 209 V N 3.723 123.724 119.914 0.145 0.000 2.284 209 V HA 0.177 4.295 4.120 -0.002 0.000 0.260 209 V C 0.913 177.039 176.094 0.054 0.000 1.084 209 V CA -0.126 62.224 62.300 0.083 0.000 0.894 209 V CB -0.075 31.725 31.823 -0.039 0.000 1.119 209 V HN 0.529 nan 8.190 nan 0.000 0.484 210 T N 1.372 115.971 114.554 0.075 0.000 2.788 210 T HA 0.240 4.589 4.350 -0.002 0.000 0.280 210 T C 1.314 176.048 174.700 0.057 0.000 0.984 210 T CA -0.403 61.736 62.100 0.066 0.000 0.972 210 T CB 1.224 70.143 68.868 0.085 0.000 1.039 210 T HN 0.485 nan 8.240 nan 0.000 0.530 211 R N 0.271 120.808 120.500 0.061 0.000 2.083 211 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 211 R C 1.387 177.745 176.300 0.097 0.000 1.137 211 R CA 2.221 58.360 56.100 0.065 0.000 0.951 211 R CB -0.748 29.599 30.300 0.080 0.000 0.851 211 R HN 0.717 nan 8.270 nan 0.000 0.434 212 D N 0.012 120.495 120.400 0.138 0.000 2.178 212 D HA -0.135 4.503 4.640 -0.002 0.000 0.201 212 D C 1.883 178.244 176.300 0.102 0.000 0.980 212 D CA 1.104 55.201 54.000 0.161 0.000 0.842 212 D CB -0.376 40.521 40.800 0.163 0.000 0.948 212 D HN 0.322 nan 8.370 nan 0.000 0.472 213 C N 0.012 119.364 119.300 0.086 0.000 2.457 213 C HA 0.017 4.476 4.460 -0.002 0.000 0.278 213 C C 2.709 177.735 174.990 0.059 0.000 1.309 213 C CA 0.073 59.138 59.018 0.079 0.000 1.735 213 C CB -0.956 26.839 27.740 0.092 0.000 1.992 213 C HN 0.340 nan 8.230 nan 0.000 0.493 214 L N 0.085 121.329 121.223 0.034 0.000 2.376 214 L HA 0.003 4.342 4.340 -0.002 0.000 0.219 214 L C 2.142 179.011 176.870 -0.001 0.000 1.133 214 L CA 1.109 55.946 54.840 -0.005 0.000 0.816 214 L CB -0.321 41.712 42.059 -0.044 0.000 0.933 214 L HN 0.363 nan 8.230 nan 0.000 0.449 215 I N -1.035 119.564 120.570 0.049 0.000 2.703 215 I HA 0.049 4.218 4.170 -0.002 0.000 0.259 215 I C 1.640 177.843 176.117 0.143 0.000 1.151 215 I CA 0.939 62.303 61.300 0.108 0.000 1.470 215 I CB 0.030 38.154 38.000 0.207 0.000 1.112 215 I HN 0.379 nan 8.210 nan 0.000 0.437 216 G N 0.668 109.530 108.800 0.103 0.000 2.184 216 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.206 216 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.206 216 G C 0.855 175.774 174.900 0.031 0.000 0.995 216 G CA 0.234 45.386 45.100 0.086 0.000 0.651 216 G HN 0.258 nan 8.290 nan 0.000 0.511 217 V N -2.414 117.471 119.914 -0.048 0.000 3.623 217 V HA 0.763 4.882 4.120 -0.002 0.000 0.271 217 V C 0.871 176.886 176.094 -0.132 0.000 1.248 217 V CA 1.136 63.269 62.300 -0.279 0.000 1.156 217 V CB -0.088 31.141 31.823 -0.990 0.000 0.870 217 V HN 1.926 nan 8.190 nan 0.000 0.453 218 A N 0.145 122.958 122.820 -0.013 0.000 2.594 218 A HA 0.859 5.178 4.320 -0.002 0.000 0.291 218 A C -0.765 176.859 177.584 0.067 0.000 1.105 218 A CA -0.037 52.026 52.037 0.044 0.000 0.694 218 A CB 2.054 21.093 19.000 0.066 0.000 1.291 218 A HN 1.200 nan 8.150 nan 0.000 0.410 219 V N -1.243 118.717 119.914 0.076 0.000 2.864 219 V HA 0.853 4.971 4.120 -0.002 0.000 0.314 219 V C -2.722 173.434 176.094 0.104 0.000 1.073 219 V CA -2.387 59.968 62.300 0.092 0.000 0.956 219 V CB 1.552 33.418 31.823 0.072 0.000 1.023 219 V HN 0.789 nan 8.190 nan 0.000 0.435 220 P HA 0.350 nan 4.420 nan 0.000 0.271 220 P C -1.087 176.271 177.300 0.096 0.000 1.216 220 P CA -0.068 63.130 63.100 0.163 0.000 0.776 220 P CB 0.659 32.540 31.700 0.302 0.000 0.881 221 K N 3.403 123.862 120.400 0.098 0.000 2.513 221 K HA 0.444 4.762 4.320 -0.002 0.000 0.251 221 K C -2.761 173.901 176.600 0.102 0.000 0.939 221 K CA -2.265 54.058 56.287 0.060 0.000 0.793 221 K CB 1.902 34.438 32.500 0.059 0.000 1.241 221 K HN 0.208 nan 8.250 nan 0.000 0.431 222 P HA -0.038 nan 4.420 nan 0.000 0.265 222 P C 0.673 178.109 177.300 0.228 0.000 1.193 222 P CA 1.057 64.293 63.100 0.226 0.000 0.765 222 P CB 0.615 32.378 31.700 0.104 0.000 0.823 223 G N 2.622 111.586 108.800 0.273 0.000 2.241 223 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.244 223 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.244 223 G C 0.047 175.017 174.900 0.118 0.000 0.998 223 G CA -0.429 44.766 45.100 0.158 0.000 0.621 223 G HN 0.475 nan 8.290 nan 0.000 0.519 224 I N 2.742 123.389 120.570 0.128 0.000 2.328 224 I HA 0.440 4.609 4.170 -0.002 0.000 0.287 224 I C 1.283 177.466 176.117 0.111 0.000 1.012 224 I CA 0.516 61.878 61.300 0.102 0.000 1.195 224 I CB 0.710 38.767 38.000 0.094 0.000 1.350 224 I HN 0.276 nan 8.210 nan 0.000 0.464 225 T N 2.182 116.788 114.554 0.087 0.000 3.132 225 T HA 0.373 4.722 4.350 -0.002 0.000 0.274 225 T C 0.170 174.908 174.700 0.064 0.000 1.011 225 T CA -0.271 61.877 62.100 0.080 0.000 0.899 225 T CB -0.276 68.629 68.868 0.061 0.000 1.089 225 T HN 0.342 nan 8.240 nan 0.000 0.543 226 V N -1.835 118.119 119.914 0.066 0.000 3.007 226 V HA 0.648 4.767 4.120 -0.002 0.000 0.311 226 V C -0.995 175.144 176.094 0.075 0.000 1.120 226 V CA -1.570 60.767 62.300 0.061 0.000 0.980 226 V CB 1.612 33.465 31.823 0.050 0.000 1.033 226 V HN 0.091 nan 8.190 nan 0.000 0.429 227 N N 1.585 120.336 118.700 0.084 0.000 2.416 227 N HA 0.343 5.082 4.740 -0.002 0.000 0.246 227 N C 0.450 176.017 175.510 0.095 0.000 1.260 227 N CA 0.626 53.740 53.050 0.107 0.000 0.897 227 N CB 1.091 39.663 38.487 0.141 0.000 1.110 227 N HN 1.268 nan 8.380 nan 0.000 0.439 228 A N 1.263 124.142 122.820 0.099 0.000 2.540 228 A HA -0.020 4.299 4.320 -0.002 0.000 0.239 228 A C 0.730 178.354 177.584 0.066 0.000 1.061 228 A CA -0.036 52.047 52.037 0.076 0.000 0.758 228 A CB -0.017 19.029 19.000 0.076 0.000 0.991 228 A HN 0.654 nan 8.150 nan 0.000 0.502 229 K N 1.818 122.246 120.400 0.046 0.000 2.401 229 K HA 0.267 4.586 4.320 -0.002 0.000 0.278 229 K C 0.187 176.800 176.600 0.022 0.000 1.018 229 K CA 0.108 56.417 56.287 0.038 0.000 0.981 229 K CB 0.258 32.775 32.500 0.028 0.000 0.933 229 K HN 0.872 nan 8.250 nan 0.000 0.477 230 R N 2.698 123.215 120.500 0.027 0.000 2.764 230 R HA 0.470 4.809 4.340 -0.002 0.000 0.270 230 R C -2.791 173.521 176.300 0.020 0.000 1.014 230 R CA -1.987 54.115 56.100 0.004 0.000 0.904 230 R CB -0.168 30.120 30.300 -0.020 0.000 1.236 230 R HN 0.376 nan 8.270 nan 0.000 0.466 231 P HA 0.051 nan 4.420 nan 0.000 0.265 231 P C -1.031 176.293 177.300 0.039 0.000 1.187 231 P CA -0.335 62.776 63.100 0.018 0.000 0.766 231 P CB 0.554 32.258 31.700 0.007 0.000 0.820 232 V N 4.358 124.293 119.914 0.035 0.000 2.378 232 V HA 0.191 4.310 4.120 -0.002 0.000 0.288 232 V C -0.120 175.992 176.094 0.029 0.000 1.016 232 V CA -0.777 61.547 62.300 0.040 0.000 0.840 232 V CB 1.427 33.271 31.823 0.034 0.000 0.994 232 V HN 0.394 nan 8.190 nan 0.000 0.431 233 L N 6.465 127.707 121.223 0.031 0.000 2.313 233 L HA 0.418 4.756 4.340 -0.002 0.000 0.282 233 L C 0.337 177.216 176.870 0.015 0.000 1.092 233 L CA 0.316 55.169 54.840 0.022 0.000 0.831 233 L CB 0.424 42.497 42.059 0.023 0.000 1.159 233 L HN 0.535 nan 8.230 nan 0.000 0.442 234 K N 3.976 124.384 120.400 0.014 0.000 2.237 234 K HA 0.595 4.913 4.320 -0.002 0.000 0.270 234 K C -0.169 176.436 176.600 0.008 0.000 1.015 234 K CA -0.307 55.986 56.287 0.011 0.000 0.949 234 K CB 0.898 33.406 32.500 0.012 0.000 0.976 234 K HN 0.806 nan 8.250 nan 0.000 0.472 235 A N 1.431 124.254 122.820 0.005 0.000 2.286 235 A HA 0.083 4.402 4.320 -0.002 0.000 0.286 235 A C 0.821 178.412 177.584 0.011 0.000 1.097 235 A CA -0.412 51.627 52.037 0.003 0.000 0.821 235 A CB 0.555 19.554 19.000 -0.002 0.000 1.076 235 A HN 0.909 nan 8.150 nan 0.000 0.490 236 N N -0.131 118.579 118.700 0.017 0.000 2.171 236 N HA -0.077 4.661 4.740 -0.002 0.000 0.184 236 N C 0.695 176.219 175.510 0.024 0.000 1.021 236 N CA 1.425 54.491 53.050 0.026 0.000 0.854 236 N CB 0.053 38.563 38.487 0.039 0.000 0.994 236 N HN 0.594 nan 8.380 nan 0.000 0.426 237 R N 0.332 120.845 120.500 0.023 0.000 2.734 237 R HA 0.283 4.621 4.340 -0.002 0.000 0.268 237 R C -2.542 173.769 176.300 0.018 0.000 1.785 237 R CA -1.284 54.829 56.100 0.022 0.000 1.461 237 R CB 0.868 31.185 30.300 0.029 0.000 1.308 237 R HN 0.256 nan 8.270 nan 0.000 0.586 238 P HA 0.182 nan 4.420 nan 0.000 0.282 238 P C 0.269 177.578 177.300 0.015 0.000 1.287 238 P CA -0.504 62.603 63.100 0.012 0.000 0.792 238 P CB 0.853 32.559 31.700 0.009 0.000 1.163 239 V N 0.000 119.924 119.914 0.016 0.000 2.409 239 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 239 V CA 0.000 62.310 62.300 0.017 0.000 1.235 239 V CB 0.000 31.837 31.823 0.024 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556