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 1g24_1_A DATA FIRST_RESID 41 DATA SEQUENCE AYSNTYQEFT NIDQAKAWGN AQYKKYGLSK SEKEAIVSYT KSASEINGKL DATA SEQUENCE RQNKGVINGF PSNLIKQVEL LDKSFNKMKT PENIMLFRGD DPAYLGTEFQ DATA SEQUENCE NTLLNSNGTI NKTAFEKAKA KFLNKDRLEY GYISTSLMNV SQFAGRPIIT DATA SEQUENCE KFKVAKGSKA GYIDPISAFA GQLEMLLPRH STYHIDDMRL SSDGKQIIIT DATA SEQUENCE ATMMGTAINP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.461 177.584 -0.206 0.000 1.274 41 A CA 0.000 51.867 52.037 -0.283 0.000 0.836 41 A CB 0.000 18.836 19.000 -0.274 0.000 0.831 42 Y N 2.017 122.325 120.300 0.013 0.000 2.468 42 Y HA 0.324 4.874 4.550 -0.000 0.000 0.268 42 Y C 1.569 177.482 175.900 0.022 0.000 1.177 42 Y CA -0.088 58.020 58.100 0.014 0.000 1.265 42 Y CB -0.279 38.188 38.460 0.012 0.000 1.103 42 Y HN 0.520 nan 8.280 nan 0.000 0.522 43 S N 0.128 115.904 115.700 0.126 0.000 2.601 43 S HA 0.270 4.740 4.470 -0.000 0.000 0.271 43 S C 0.111 174.769 174.600 0.097 0.000 1.305 43 S CA -0.950 57.317 58.200 0.112 0.000 1.022 43 S CB 1.184 64.435 63.200 0.085 0.000 0.940 43 S HN 0.171 nan 8.310 nan 0.000 0.525 44 N N 1.086 119.857 118.700 0.119 0.000 2.445 44 N HA 0.348 5.088 4.740 -0.000 0.000 0.264 44 N C -0.604 174.925 175.510 0.032 0.000 1.227 44 N CA -0.069 53.008 53.050 0.043 0.000 0.963 44 N CB 0.910 39.406 38.487 0.015 0.000 1.188 44 N HN 0.690 nan 8.380 nan 0.000 0.491 45 T N 1.583 116.062 114.554 -0.125 0.000 2.771 45 T HA 0.387 4.737 4.350 -0.000 0.000 0.281 45 T C -0.789 173.736 174.700 -0.292 0.000 0.982 45 T CA -0.243 61.800 62.100 -0.095 0.000 0.978 45 T CB 0.085 68.904 68.868 -0.080 0.000 0.930 45 T HN 0.191 nan 8.240 nan 0.000 0.447 46 Y N 2.267 122.547 120.300 -0.033 0.000 2.335 46 Y HA 0.372 4.922 4.550 -0.000 0.000 0.338 46 Y C 0.658 176.506 175.900 -0.086 0.000 0.977 46 Y CA -1.188 56.884 58.100 -0.048 0.000 1.114 46 Y CB 1.178 39.616 38.460 -0.038 0.000 1.182 46 Y HN 0.388 nan 8.280 nan 0.000 0.463 47 Q N 2.426 122.193 119.800 -0.054 0.000 2.373 47 Q HA 0.138 4.478 4.340 -0.000 0.000 0.255 47 Q C -0.493 175.399 176.000 -0.180 0.000 0.980 47 Q CA -0.042 55.651 55.803 -0.183 0.000 0.882 47 Q CB 1.332 29.853 28.738 -0.361 0.000 1.249 47 Q HN 0.752 nan 8.270 nan 0.000 0.438 48 E N 1.582 121.662 120.200 -0.201 0.000 2.246 48 E HA 0.325 4.675 4.350 -0.000 0.000 0.266 48 E C -1.219 175.287 176.600 -0.157 0.000 0.880 48 E CA -0.476 55.889 56.400 -0.058 0.000 0.762 48 E CB 0.869 30.631 29.700 0.103 0.000 1.180 48 E HN 0.308 nan 8.360 nan 0.000 0.416 49 F N 2.083 122.037 119.950 0.008 0.000 2.443 49 F HA 0.137 4.664 4.527 -0.000 0.000 0.353 49 F C 1.680 177.471 175.800 -0.014 0.000 1.101 49 F CA 0.376 58.352 58.000 -0.039 0.000 1.226 49 F CB 1.432 40.400 39.000 -0.053 0.000 1.140 49 F HN 0.532 nan 8.300 nan 0.000 0.557 50 T N -2.164 112.469 114.554 0.132 0.000 3.058 50 T HA 0.177 4.526 4.350 -0.000 0.000 0.278 50 T C -0.099 174.636 174.700 0.058 0.000 0.974 50 T CA -0.349 61.790 62.100 0.065 0.000 0.893 50 T CB -0.217 68.668 68.868 0.027 0.000 1.138 50 T HN 0.361 nan 8.240 nan 0.000 0.529 51 N N 1.015 119.772 118.700 0.096 0.000 2.531 51 N HA 0.434 5.173 4.740 -0.000 0.000 0.268 51 N C 0.736 176.291 175.510 0.075 0.000 1.023 51 N CA -0.917 52.175 53.050 0.071 0.000 0.896 51 N CB 0.795 39.324 38.487 0.069 0.000 1.233 51 N HN 0.152 nan 8.380 nan 0.000 0.512 52 I N 1.125 121.717 120.570 0.036 0.000 2.208 52 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 52 I C 0.990 177.120 176.117 0.022 0.000 1.097 52 I CA 1.025 62.336 61.300 0.017 0.000 1.363 52 I CB 0.015 38.014 38.000 -0.002 0.000 1.051 52 I HN 0.475 nan 8.210 nan 0.000 0.413 53 D N 0.418 120.835 120.400 0.029 0.000 2.149 53 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 53 D C 2.307 178.637 176.300 0.049 0.000 0.990 53 D CA 1.085 55.104 54.000 0.033 0.000 0.839 53 D CB -0.197 40.621 40.800 0.030 0.000 0.948 53 D HN 0.318 nan 8.370 nan 0.000 0.460 54 Q N -0.161 119.685 119.800 0.076 0.000 2.187 54 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 54 Q C 2.135 178.213 176.000 0.131 0.000 0.957 54 Q CA 0.785 56.662 55.803 0.123 0.000 0.857 54 Q CB -0.178 28.653 28.738 0.156 0.000 0.929 54 Q HN 0.235 nan 8.270 nan 0.000 0.453 55 A N 1.476 124.316 122.820 0.033 0.000 1.902 55 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 55 A C 2.135 179.599 177.584 -0.201 0.000 1.181 55 A CA 1.766 53.612 52.037 -0.319 0.000 0.623 55 A CB -0.401 18.379 19.000 -0.367 0.000 0.818 55 A HN 0.256 nan 8.150 nan 0.000 0.443 56 K N -0.377 119.991 120.400 -0.053 0.000 2.057 56 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 56 K C 2.170 178.744 176.600 -0.043 0.000 1.050 56 K CA 1.171 57.462 56.287 0.005 0.000 0.935 56 K CB -0.318 32.217 32.500 0.058 0.000 0.715 56 K HN 0.358 nan 8.250 nan 0.000 0.439 57 A N 0.454 123.280 122.820 0.009 0.000 1.902 57 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 57 A C 1.909 179.496 177.584 0.005 0.000 1.181 57 A CA 1.386 53.434 52.037 0.020 0.000 0.623 57 A CB -1.016 18.019 19.000 0.059 0.000 0.818 57 A HN 0.710 nan 8.150 nan 0.000 0.443 58 W N 0.648 121.858 121.300 -0.149 0.000 2.355 58 W HA -0.041 4.619 4.660 -0.000 0.000 0.309 58 W C 2.242 178.567 176.519 -0.323 0.000 1.206 58 W CA 2.058 59.322 57.345 -0.134 0.000 1.284 58 W CB -0.490 28.981 29.460 0.018 0.000 1.145 58 W HN 0.255 nan 8.180 nan 0.000 0.502 59 G N -0.024 108.482 108.800 -0.489 0.000 2.418 59 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.217 59 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.217 59 G C 1.281 175.693 174.900 -0.813 0.000 1.158 59 G CA 1.266 45.541 45.100 -1.376 0.000 0.771 59 G HN 0.433 nan 8.290 nan 0.000 0.545 60 N N 0.765 119.231 118.700 -0.389 0.000 2.104 60 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 60 N C 2.553 177.986 175.510 -0.128 0.000 1.024 60 N CA 0.819 53.846 53.050 -0.038 0.000 0.853 60 N CB -0.145 38.356 38.487 0.023 0.000 1.008 60 N HN 0.356 nan 8.380 nan 0.000 0.424 61 A N 1.096 123.770 122.820 -0.244 0.000 1.902 61 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 61 A C 2.120 179.472 177.584 -0.387 0.000 1.181 61 A CA 1.200 53.074 52.037 -0.271 0.000 0.623 61 A CB -0.248 18.595 19.000 -0.262 0.000 0.818 61 A HN 0.203 nan 8.150 nan 0.000 0.443 62 Q N -1.459 118.008 119.800 -0.555 0.000 2.079 62 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 62 Q C 1.962 177.400 176.000 -0.938 0.000 0.974 62 Q CA 1.702 57.133 55.803 -0.620 0.000 0.840 62 Q CB -0.924 27.442 28.738 -0.620 0.000 0.898 62 Q HN 0.816 nan 8.270 nan 0.000 0.430 63 Y N 2.308 122.045 120.300 -0.939 0.000 2.165 63 Y HA -0.241 4.308 4.550 -0.000 0.000 0.286 63 Y C 2.242 177.781 175.900 -0.602 0.000 1.155 63 Y CA 1.922 59.431 58.100 -0.985 0.000 1.164 63 Y CB -0.208 38.103 38.460 -0.248 0.000 0.978 63 Y HN 0.063 nan 8.280 nan 0.000 0.513 64 K N -0.036 120.049 120.400 -0.523 0.000 2.281 64 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 64 K C 1.171 177.549 176.600 -0.369 0.000 1.046 64 K CA 1.610 57.628 56.287 -0.449 0.000 0.938 64 K CB 0.004 32.356 32.500 -0.248 0.000 0.737 64 K HN 0.161 nan 8.250 nan 0.000 0.458 65 K N -0.855 119.324 120.400 -0.369 0.000 2.358 65 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 65 K C 1.120 177.685 176.600 -0.058 0.000 1.025 65 K CA 0.228 56.398 56.287 -0.196 0.000 1.104 65 K CB 0.093 32.504 32.500 -0.148 0.000 0.855 65 K HN 0.085 nan 8.250 nan 0.000 0.531 66 Y N 0.705 120.926 120.300 -0.133 0.000 2.181 66 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 66 Y C 1.695 177.541 175.900 -0.090 0.000 1.146 66 Y CA 0.889 58.938 58.100 -0.085 0.000 1.164 66 Y CB -0.841 37.591 38.460 -0.047 0.000 0.982 66 Y HN 0.234 nan 8.280 nan 0.000 0.515 67 G N 0.509 109.326 108.800 0.028 0.000 2.246 67 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.273 67 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.273 67 G C -0.066 174.840 174.900 0.009 0.000 1.055 67 G CA 0.110 45.202 45.100 -0.013 0.000 0.851 67 G HN 0.276 nan 8.290 nan 0.000 0.500 68 L N 0.994 122.236 121.223 0.032 0.000 2.456 68 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 68 L C 1.593 178.472 176.870 0.015 0.000 1.189 68 L CA 0.284 55.144 54.840 0.033 0.000 0.846 68 L CB 0.757 42.870 42.059 0.089 0.000 1.111 68 L HN 0.556 nan 8.230 nan 0.000 0.475 69 S N 2.025 117.728 115.700 0.007 0.000 2.645 69 S HA 0.125 4.595 4.470 -0.000 0.000 0.266 69 S C 0.884 175.493 174.600 0.015 0.000 1.258 69 S CA -0.615 57.589 58.200 0.006 0.000 0.990 69 S CB 1.365 64.566 63.200 0.002 0.000 0.967 69 S HN 0.719 nan 8.310 nan 0.000 0.556 70 K N 0.617 121.025 120.400 0.014 0.000 2.057 70 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 70 K C 2.229 178.840 176.600 0.019 0.000 1.049 70 K CA 1.814 58.113 56.287 0.020 0.000 0.931 70 K CB -0.655 31.855 32.500 0.016 0.000 0.714 70 K HN 0.789 nan 8.250 nan 0.000 0.440 71 S N 0.217 115.925 115.700 0.013 0.000 2.402 71 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 71 S C 1.657 176.261 174.600 0.007 0.000 1.021 71 S CA 1.038 59.246 58.200 0.012 0.000 0.974 71 S CB -0.178 63.029 63.200 0.012 0.000 0.800 71 S HN 0.408 nan 8.310 nan 0.000 0.484 72 E N 1.524 121.723 120.200 -0.001 0.000 2.072 72 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 72 E C 2.180 178.769 176.600 -0.018 0.000 0.982 72 E CA 0.970 57.356 56.400 -0.023 0.000 0.803 72 E CB -0.097 29.580 29.700 -0.039 0.000 0.755 72 E HN 0.577 nan 8.360 nan 0.000 0.453 73 K N 0.945 121.353 120.400 0.014 0.000 2.057 73 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 73 K C 2.047 178.660 176.600 0.022 0.000 1.050 73 K CA 1.151 57.458 56.287 0.032 0.000 0.935 73 K CB -0.032 32.509 32.500 0.068 0.000 0.715 73 K HN 0.135 nan 8.250 nan 0.000 0.439 74 E N 0.603 120.816 120.200 0.023 0.000 2.110 74 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 74 E C 2.043 178.658 176.600 0.025 0.000 0.988 74 E CA 0.972 57.387 56.400 0.026 0.000 0.804 74 E CB -0.100 29.615 29.700 0.025 0.000 0.745 74 E HN 0.323 nan 8.360 nan 0.000 0.458 75 A N 1.206 124.035 122.820 0.014 0.000 1.902 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 75 A C 2.158 179.752 177.584 0.017 0.000 1.181 75 A CA 1.006 53.051 52.037 0.014 0.000 0.623 75 A CB -0.484 18.513 19.000 -0.004 0.000 0.818 75 A HN 0.126 nan 8.150 nan 0.000 0.443 76 I N -0.590 119.973 120.570 -0.011 0.000 2.252 76 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 76 I C 2.337 178.497 176.117 0.073 0.000 1.102 76 I CA 0.943 62.240 61.300 -0.004 0.000 1.385 76 I CB -0.289 37.675 38.000 -0.059 0.000 1.064 76 I HN 0.143 nan 8.210 nan 0.000 0.414 77 V N -0.020 119.925 119.914 0.051 0.000 2.287 77 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 77 V C 2.618 178.755 176.094 0.073 0.000 1.053 77 V CA 2.299 64.641 62.300 0.070 0.000 1.027 77 V CB -0.651 31.210 31.823 0.063 0.000 0.646 77 V HN 0.470 nan 8.190 nan 0.000 0.447 78 S N -1.163 114.571 115.700 0.056 0.000 2.370 78 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 78 S C 2.013 176.627 174.600 0.023 0.000 1.033 78 S CA 2.047 60.267 58.200 0.033 0.000 1.011 78 S CB -0.491 62.730 63.200 0.036 0.000 0.852 78 S HN 0.690 nan 8.310 nan 0.000 0.457 79 Y N 2.633 122.907 120.300 -0.043 0.000 2.128 79 Y HA -0.179 4.370 4.550 -0.000 0.000 0.284 79 Y C 2.700 178.584 175.900 -0.027 0.000 1.154 79 Y CA 2.516 60.581 58.100 -0.058 0.000 1.149 79 Y CB -1.213 37.161 38.460 -0.144 0.000 0.976 79 Y HN 0.483 nan 8.280 nan 0.000 0.505 80 T N -2.045 112.453 114.554 -0.092 0.000 2.881 80 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 80 T C 1.611 176.221 174.700 -0.150 0.000 1.068 80 T CA 1.715 63.742 62.100 -0.122 0.000 1.131 80 T CB -0.363 68.556 68.868 0.086 0.000 0.871 80 T HN 0.415 nan 8.240 nan 0.000 0.479 81 K N 0.708 121.025 120.400 -0.138 0.000 2.361 81 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 81 K C 0.985 177.460 176.600 -0.209 0.000 1.039 81 K CA 0.538 56.702 56.287 -0.206 0.000 1.001 81 K CB 0.414 32.802 32.500 -0.187 0.000 0.795 81 K HN 0.243 nan 8.250 nan 0.000 0.495 82 S N -0.208 115.361 115.700 -0.217 0.000 3.021 82 S HA 0.239 4.709 4.470 -0.000 0.000 0.252 82 S C 0.867 175.328 174.600 -0.233 0.000 0.996 82 S CA -0.205 57.885 58.200 -0.183 0.000 1.084 82 S CB 1.086 64.215 63.200 -0.120 0.000 1.021 82 S HN 0.284 nan 8.310 nan 0.000 0.566 83 A N 1.821 124.396 122.820 -0.408 0.000 1.892 83 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 83 A C 2.275 179.775 177.584 -0.140 0.000 1.188 83 A CA 2.382 54.111 52.037 -0.512 0.000 0.631 83 A CB -1.071 17.533 19.000 -0.661 0.000 0.822 83 A HN 0.498 nan 8.150 nan 0.000 0.447 84 S N -0.911 114.732 115.700 -0.094 0.000 2.359 84 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 84 S C 2.088 176.685 174.600 -0.005 0.000 1.035 84 S CA 1.879 60.069 58.200 -0.017 0.000 1.018 84 S CB -0.350 62.837 63.200 -0.021 0.000 0.876 84 S HN 0.709 nan 8.310 nan 0.000 0.448 85 E N 0.055 120.230 120.200 -0.040 0.000 2.072 85 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 85 E C 2.050 178.627 176.600 -0.038 0.000 0.985 85 E CA 1.375 57.748 56.400 -0.045 0.000 0.801 85 E CB -0.234 29.424 29.700 -0.070 0.000 0.750 85 E HN 0.636 nan 8.360 nan 0.000 0.452 86 I N 1.371 121.938 120.570 -0.006 0.000 2.202 86 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 86 I C 2.124 178.336 176.117 0.159 0.000 1.091 86 I CA 0.862 62.201 61.300 0.065 0.000 1.368 86 I CB -0.369 37.752 38.000 0.202 0.000 1.058 86 I HN 0.144 nan 8.210 nan 0.000 0.410 87 N N 1.150 119.977 118.700 0.212 0.000 2.244 87 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 87 N C 1.898 177.506 175.510 0.163 0.000 1.016 87 N CA 1.472 54.666 53.050 0.240 0.000 0.866 87 N CB -0.632 38.013 38.487 0.262 0.000 0.980 87 N HN 0.423 nan 8.380 nan 0.000 0.430 88 G N 1.464 110.325 108.800 0.102 0.000 2.418 88 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 88 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 88 G C 1.620 176.559 174.900 0.065 0.000 1.158 88 G CA 0.630 45.775 45.100 0.075 0.000 0.771 88 G HN 0.311 nan 8.290 nan 0.000 0.545 89 K N -0.204 120.204 120.400 0.013 0.000 2.097 89 K HA 0.128 4.448 4.320 -0.000 0.000 0.205 89 K C 2.507 179.234 176.600 0.213 0.000 1.050 89 K CA 0.495 56.771 56.287 -0.020 0.000 0.938 89 K CB -0.232 32.013 32.500 -0.425 0.000 0.718 89 K HN 0.260 nan 8.250 nan 0.000 0.442 90 L N 0.647 122.027 121.223 0.261 0.000 2.046 90 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 90 L C 2.535 179.499 176.870 0.156 0.000 1.077 90 L CA 1.315 56.343 54.840 0.314 0.000 0.747 90 L CB -0.313 41.909 42.059 0.272 0.000 0.896 90 L HN 0.150 nan 8.230 nan 0.000 0.432 91 R N -0.696 119.908 120.500 0.172 0.000 2.073 91 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 91 R C 2.325 178.639 176.300 0.023 0.000 1.134 91 R CA 1.036 57.239 56.100 0.171 0.000 0.952 91 R CB -0.367 30.059 30.300 0.211 0.000 0.850 91 R HN 0.402 nan 8.270 nan 0.000 0.433 92 Q N 0.488 120.321 119.800 0.055 0.000 2.112 92 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 92 Q C 1.049 177.044 176.000 -0.009 0.000 0.987 92 Q CA 1.261 57.084 55.803 0.034 0.000 0.858 92 Q CB -0.096 28.677 28.738 0.059 0.000 0.905 92 Q HN 0.406 nan 8.270 nan 0.000 0.420 93 N N 0.393 119.095 118.700 0.003 0.000 2.251 93 N HA 0.039 4.779 4.740 -0.000 0.000 0.217 93 N C -0.559 174.821 175.510 -0.218 0.000 1.124 93 N CA -0.006 53.019 53.050 -0.042 0.000 0.843 93 N CB 0.537 39.076 38.487 0.086 0.000 1.024 93 N HN 0.150 nan 8.380 nan 0.000 0.501 94 K N 0.029 120.138 120.400 -0.486 0.000 3.071 94 K HA -0.248 4.072 4.320 -0.000 0.000 0.262 94 K C 0.849 177.069 176.600 -0.635 0.000 0.977 94 K CA 0.443 56.042 56.287 -1.145 0.000 0.721 94 K CB -1.632 30.457 32.500 -0.685 0.000 1.293 94 K HN 0.478 nan 8.250 nan 0.000 0.475 95 G N -1.499 107.147 108.800 -0.257 0.000 2.176 95 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 95 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 95 G C 0.189 175.030 174.900 -0.098 0.000 0.979 95 G CA 0.069 45.210 45.100 0.069 0.000 0.641 95 G HN 0.260 nan 8.290 nan 0.000 0.530 96 V N 2.393 122.198 119.914 -0.183 0.000 2.432 96 V HA 0.470 4.590 4.120 -0.000 0.000 0.271 96 V C 1.600 177.394 176.094 -0.500 0.000 1.046 96 V CA 0.342 62.492 62.300 -0.249 0.000 0.945 96 V CB 1.171 32.886 31.823 -0.180 0.000 0.992 96 V HN 0.566 nan 8.190 nan 0.000 0.471 97 I N 1.110 121.328 120.570 -0.587 0.000 4.018 97 I HA 0.216 4.386 4.170 -0.000 0.000 0.337 97 I C 1.336 177.074 176.117 -0.633 0.000 1.327 97 I CA 0.159 60.798 61.300 -1.102 0.000 1.100 97 I CB -0.086 37.474 38.000 -0.734 0.000 1.025 97 I HN 0.477 nan 8.210 nan 0.000 0.396 98 N N 2.631 121.132 118.700 -0.332 0.000 2.192 98 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 98 N C 1.873 177.330 175.510 -0.089 0.000 1.013 98 N CA 1.795 54.750 53.050 -0.159 0.000 0.863 98 N CB -0.382 38.040 38.487 -0.109 0.000 0.990 98 N HN 0.599 nan 8.380 nan 0.000 0.430 99 G N -0.969 107.773 108.800 -0.095 0.000 2.880 99 G HA2 0.023 3.983 3.960 -0.000 0.000 0.209 99 G HA3 0.023 3.983 3.960 -0.000 0.000 0.209 99 G C 0.045 175.074 174.900 0.215 0.000 1.157 99 G CA -0.301 44.828 45.100 0.048 0.000 0.779 99 G HN 0.032 nan 8.290 nan 0.000 0.539 100 F N 1.188 121.148 119.950 0.015 0.000 2.490 100 F HA 0.315 4.842 4.527 -0.000 0.000 0.336 100 F C -1.670 174.143 175.800 0.022 0.000 1.178 100 F CA -3.220 54.795 58.000 0.024 0.000 1.301 100 F CB -0.051 38.970 39.000 0.036 0.000 1.175 100 F HN -0.129 nan 8.300 nan 0.000 0.593 101 P HA 0.080 nan 4.420 nan 0.000 0.269 101 P C 0.583 177.956 177.300 0.121 0.000 1.209 101 P CA 0.258 63.426 63.100 0.113 0.000 0.776 101 P CB 0.524 32.259 31.700 0.059 0.000 0.876 102 S N 1.457 117.207 115.700 0.085 0.000 2.380 102 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 102 S C 1.626 176.272 174.600 0.076 0.000 1.043 102 S CA 1.493 59.737 58.200 0.074 0.000 1.038 102 S CB -0.721 62.509 63.200 0.050 0.000 0.872 102 S HN 0.559 nan 8.310 nan 0.000 0.456 103 N N 1.131 119.870 118.700 0.065 0.000 2.166 103 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 103 N C 1.641 177.198 175.510 0.079 0.000 1.019 103 N CA 0.753 53.838 53.050 0.058 0.000 0.856 103 N CB -0.535 37.976 38.487 0.040 0.000 0.993 103 N HN 0.266 nan 8.380 nan 0.000 0.426 104 L N 1.405 122.686 121.223 0.098 0.000 2.093 104 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 104 L C 1.986 178.982 176.870 0.210 0.000 1.085 104 L CA 1.033 55.952 54.840 0.132 0.000 0.755 104 L CB -0.477 41.638 42.059 0.093 0.000 0.904 104 L HN 0.072 nan 8.230 nan 0.000 0.435 105 I N -0.394 120.305 120.570 0.214 0.000 2.163 105 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 105 I C 2.540 178.735 176.117 0.131 0.000 1.085 105 I CA 1.682 63.092 61.300 0.184 0.000 1.347 105 I CB -0.378 37.692 38.000 0.116 0.000 1.044 105 I HN 0.313 nan 8.210 nan 0.000 0.408 106 K N 0.919 121.380 120.400 0.102 0.000 2.057 106 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 106 K C 2.151 178.802 176.600 0.086 0.000 1.049 106 K CA 1.562 57.895 56.287 0.077 0.000 0.931 106 K CB -0.021 32.514 32.500 0.058 0.000 0.714 106 K HN 0.332 nan 8.250 nan 0.000 0.440 107 Q N -0.068 119.792 119.800 0.099 0.000 2.050 107 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 107 Q C 2.137 178.214 176.000 0.129 0.000 0.980 107 Q CA 1.792 57.653 55.803 0.097 0.000 0.840 107 Q CB -0.051 28.747 28.738 0.099 0.000 0.898 107 Q HN 0.130 nan 8.270 nan 0.000 0.424 108 V N 1.522 121.553 119.914 0.196 0.000 2.343 108 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 108 V C 1.963 178.188 176.094 0.218 0.000 1.051 108 V CA 1.989 64.455 62.300 0.277 0.000 1.036 108 V CB -0.541 31.488 31.823 0.343 0.000 0.654 108 V HN 0.375 nan 8.190 nan 0.000 0.451 109 E N -0.183 120.105 120.200 0.147 0.000 2.150 109 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 109 E C 2.238 178.892 176.600 0.089 0.000 0.985 109 E CA 0.978 57.442 56.400 0.107 0.000 0.814 109 E CB -0.142 29.601 29.700 0.071 0.000 0.752 109 E HN 0.508 nan 8.360 nan 0.000 0.466 110 L N 0.463 121.730 121.223 0.073 0.000 2.027 110 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 110 L C 2.482 179.361 176.870 0.014 0.000 1.074 110 L CA 0.430 55.292 54.840 0.036 0.000 0.745 110 L CB -0.221 41.852 42.059 0.024 0.000 0.898 110 L HN 0.174 nan 8.230 nan 0.000 0.433 111 L N -0.118 121.121 121.223 0.027 0.000 2.046 111 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 111 L C 2.057 178.994 176.870 0.111 0.000 1.077 111 L CA 1.857 56.672 54.840 -0.042 0.000 0.747 111 L CB -0.763 41.224 42.059 -0.120 0.000 0.896 111 L HN 0.217 nan 8.230 nan 0.000 0.432 112 D N -0.251 120.307 120.400 0.264 0.000 2.104 112 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 112 D C 2.136 178.594 176.300 0.263 0.000 0.994 112 D CA 1.557 55.765 54.000 0.346 0.000 0.830 112 D CB -0.065 40.869 40.800 0.223 0.000 0.959 112 D HN 0.365 nan 8.370 nan 0.000 0.452 113 K N 0.664 121.141 120.400 0.129 0.000 2.217 113 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 113 K C 2.026 178.639 176.600 0.022 0.000 1.051 113 K CA 0.928 57.262 56.287 0.077 0.000 0.952 113 K CB 0.113 32.639 32.500 0.044 0.000 0.736 113 K HN 0.076 nan 8.250 nan 0.000 0.453 114 S N -0.065 115.595 115.700 -0.067 0.000 2.419 114 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 114 S C 1.608 176.037 174.600 -0.287 0.000 1.019 114 S CA 0.801 58.877 58.200 -0.207 0.000 0.982 114 S CB -0.592 62.412 63.200 -0.326 0.000 0.789 114 S HN 0.268 nan 8.310 nan 0.000 0.490 115 F N 2.738 122.652 119.950 -0.059 0.000 2.451 115 F HA 0.118 4.645 4.527 -0.000 0.000 0.299 115 F C 2.075 177.840 175.800 -0.058 0.000 1.101 115 F CA 0.426 58.384 58.000 -0.070 0.000 1.436 115 F CB -0.688 38.299 39.000 -0.021 0.000 1.074 115 F HN 0.212 nan 8.300 nan 0.000 0.553 116 N N 0.346 119.102 118.700 0.093 0.000 2.443 116 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 116 N C 1.331 176.853 175.510 0.020 0.000 1.037 116 N CA 0.997 54.083 53.050 0.060 0.000 0.896 116 N CB -0.207 38.305 38.487 0.042 0.000 0.959 116 N HN 0.348 nan 8.380 nan 0.000 0.442 117 K N -0.624 119.751 120.400 -0.041 0.000 2.360 117 K HA 0.284 4.604 4.320 -0.000 0.000 0.196 117 K C 0.047 176.558 176.600 -0.148 0.000 1.049 117 K CA 0.196 56.448 56.287 -0.059 0.000 1.049 117 K CB 0.580 33.038 32.500 -0.070 0.000 0.881 117 K HN 0.084 nan 8.250 nan 0.000 0.542 118 M N 2.284 121.740 119.600 -0.240 0.000 2.023 118 M HA 0.298 4.778 4.480 -0.000 0.000 0.325 118 M C -0.935 175.373 176.300 0.014 0.000 0.963 118 M CA -0.488 54.581 55.300 -0.385 0.000 0.928 118 M CB 1.192 33.344 32.600 -0.747 0.000 1.429 118 M HN -0.259 nan 8.290 nan 0.000 0.404 119 K N 1.280 121.751 120.400 0.119 0.000 2.385 119 K HA 0.525 4.845 4.320 -0.000 0.000 0.248 119 K C -0.470 176.260 176.600 0.216 0.000 0.955 119 K CA -0.662 55.724 56.287 0.165 0.000 0.816 119 K CB 2.416 34.995 32.500 0.131 0.000 1.250 119 K HN 0.472 nan 8.250 nan 0.000 0.434 120 T N 2.159 116.859 114.554 0.243 0.000 2.817 120 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 120 T C -1.686 173.181 174.700 0.277 0.000 0.964 120 T CA -1.762 60.535 62.100 0.328 0.000 1.085 120 T CB 0.600 69.718 68.868 0.416 0.000 0.921 120 T HN 0.248 nan 8.240 nan 0.000 0.502 121 P HA 0.229 nan 4.420 nan 0.000 0.249 121 P C -0.198 177.250 177.300 0.247 0.000 1.229 121 P CA 0.295 63.532 63.100 0.230 0.000 0.788 121 P CB 0.498 32.308 31.700 0.184 0.000 1.072 122 E N 0.031 120.419 120.200 0.314 0.000 2.393 122 E HA 0.278 4.628 4.350 -0.000 0.000 0.273 122 E C -0.568 176.109 176.600 0.128 0.000 0.918 122 E CA -0.918 55.592 56.400 0.183 0.000 0.773 122 E CB 0.956 30.749 29.700 0.155 0.000 1.275 122 E HN -0.118 nan 8.360 nan 0.000 0.451 123 N N 1.800 120.498 118.700 -0.003 0.000 2.442 123 N HA 0.268 5.008 4.740 -0.000 0.000 0.265 123 N C -0.149 175.405 175.510 0.073 0.000 1.138 123 N CA 0.133 53.150 53.050 -0.056 0.000 0.956 123 N CB 0.130 38.299 38.487 -0.529 0.000 1.067 123 N HN 0.376 nan 8.380 nan 0.000 0.474 124 I N -1.805 118.923 120.570 0.264 0.000 2.828 124 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 124 I C -0.636 175.608 176.117 0.211 0.000 1.101 124 I CA -1.092 60.317 61.300 0.181 0.000 1.031 124 I CB 1.903 40.001 38.000 0.163 0.000 1.231 124 I HN -0.062 nan 8.210 nan 0.000 0.427 125 M N 5.209 124.878 119.600 0.115 0.000 2.188 125 M HA 0.542 5.022 4.480 -0.000 0.000 0.357 125 M C -0.728 175.560 176.300 -0.020 0.000 1.204 125 M CA -0.343 54.926 55.300 -0.051 0.000 1.095 125 M CB 1.100 33.613 32.600 -0.146 0.000 1.604 125 M HN 0.567 nan 8.290 nan 0.000 0.464 126 L N 3.418 124.575 121.223 -0.109 0.000 2.346 126 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 126 L C -1.082 175.698 176.870 -0.149 0.000 1.007 126 L CA -0.585 54.301 54.840 0.078 0.000 0.818 126 L CB 1.775 43.953 42.059 0.199 0.000 1.284 126 L HN 0.461 nan 8.230 nan 0.000 0.424 127 F N 1.177 121.212 119.950 0.142 0.000 2.538 127 F HA 0.785 5.312 4.527 -0.000 0.000 0.325 127 F C 0.054 175.806 175.800 -0.080 0.000 1.066 127 F CA -0.771 57.234 58.000 0.009 0.000 0.946 127 F CB 1.913 40.964 39.000 0.085 0.000 1.199 127 F HN 0.399 nan 8.300 nan 0.000 0.473 128 R N 0.159 120.477 120.500 -0.304 0.000 2.664 128 R HA 0.796 5.136 4.340 -0.000 0.000 0.266 128 R C -1.489 174.208 176.300 -1.005 0.000 1.046 128 R CA -1.170 54.500 56.100 -0.718 0.000 0.885 128 R CB 1.466 31.658 30.300 -0.180 0.000 1.254 128 R HN 0.855 nan 8.270 nan 0.000 0.465 129 G N 0.658 108.759 108.800 -1.165 0.000 2.432 129 G HA2 0.584 4.544 3.960 -0.000 0.000 0.331 129 G HA3 0.584 4.544 3.960 -0.000 0.000 0.331 129 G C -1.344 173.370 174.900 -0.309 0.000 1.170 129 G CA -0.467 44.263 45.100 -0.617 0.000 0.943 129 G HN 0.599 nan 8.290 nan 0.000 0.483 130 D N -0.134 120.117 120.400 -0.248 0.000 2.596 130 D HA 0.289 4.929 4.640 -0.000 0.000 0.234 130 D C -1.156 175.114 176.300 -0.050 0.000 1.181 130 D CA -0.382 53.520 54.000 -0.164 0.000 0.856 130 D CB 2.983 43.575 40.800 -0.347 0.000 1.498 130 D HN 0.229 nan 8.370 nan 0.000 0.446 131 D N 0.078 120.494 120.400 0.027 0.000 2.348 131 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 131 D C -1.488 174.873 176.300 0.102 0.000 1.110 131 D CA -1.548 52.488 54.000 0.061 0.000 0.967 131 D CB 1.035 41.878 40.800 0.072 0.000 1.139 131 D HN -0.072 nan 8.370 nan 0.000 0.466 132 P HA -0.210 nan 4.420 nan 0.000 0.217 132 P C 0.791 178.189 177.300 0.164 0.000 1.151 132 P CA 1.704 64.887 63.100 0.139 0.000 0.849 132 P CB 0.104 31.896 31.700 0.153 0.000 0.787 133 A N -1.280 121.632 122.820 0.153 0.000 2.032 133 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 133 A C 2.175 179.841 177.584 0.137 0.000 1.165 133 A CA 1.584 53.710 52.037 0.149 0.000 0.645 133 A CB -1.942 17.133 19.000 0.125 0.000 0.807 133 A HN 0.232 nan 8.150 nan 0.000 0.453 134 Y N 0.552 120.864 120.300 0.020 0.000 2.193 134 Y HA -0.182 4.368 4.550 -0.000 0.000 0.285 134 Y C 1.667 177.521 175.900 -0.077 0.000 1.166 134 Y CA 1.943 60.026 58.100 -0.029 0.000 1.181 134 Y CB -0.282 38.131 38.460 -0.078 0.000 0.976 134 Y HN 0.242 nan 8.280 nan 0.000 0.520 135 L N -0.054 121.021 121.223 -0.247 0.000 2.478 135 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 135 L C 0.875 177.783 176.870 0.064 0.000 1.140 135 L CA 0.486 55.118 54.840 -0.347 0.000 0.842 135 L CB -0.715 41.027 42.059 -0.528 0.000 0.953 135 L HN 0.444 nan 8.230 nan 0.000 0.452 136 G N -1.054 107.828 108.800 0.135 0.000 2.453 136 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.665 136 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.665 136 G C 0.474 175.534 174.900 0.267 0.000 1.411 136 G CA -0.225 45.017 45.100 0.237 0.000 0.889 136 G HN 0.026 nan 8.290 nan 0.000 0.651 137 T N -1.697 112.959 114.554 0.169 0.000 2.822 137 T HA -0.190 4.160 4.350 -0.000 0.000 0.270 137 T C 1.919 176.690 174.700 0.118 0.000 1.064 137 T CA 2.356 64.534 62.100 0.129 0.000 1.131 137 T CB -0.405 68.513 68.868 0.082 0.000 0.858 137 T HN 1.016 nan 8.240 nan 0.000 0.483 138 E N 0.224 120.495 120.200 0.118 0.000 2.333 138 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 138 E C 1.180 177.681 176.600 -0.165 0.000 1.007 138 E CA 0.824 57.196 56.400 -0.045 0.000 0.845 138 E CB -0.521 29.100 29.700 -0.133 0.000 0.766 138 E HN 0.646 nan 8.360 nan 0.000 0.507 139 F N 0.828 120.813 119.950 0.057 0.000 2.720 139 F HA 0.180 4.707 4.527 -0.000 0.000 0.301 139 F C 2.369 178.207 175.800 0.062 0.000 1.103 139 F CA -0.106 57.935 58.000 0.067 0.000 1.291 139 F CB 0.086 39.143 39.000 0.094 0.000 1.086 139 F HN -0.055 nan 8.300 nan 0.000 0.592 140 Q N 1.011 120.942 119.800 0.219 0.000 2.197 140 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 140 Q C 0.026 176.091 176.000 0.107 0.000 0.993 140 Q CA 1.746 57.637 55.803 0.146 0.000 0.883 140 Q CB -0.033 28.769 28.738 0.108 0.000 0.916 140 Q HN 0.253 nan 8.270 nan 0.000 0.418 141 N N -0.744 118.004 118.700 0.081 0.000 2.672 141 N HA 0.143 4.883 4.740 -0.000 0.000 0.295 141 N C -1.059 174.474 175.510 0.038 0.000 1.924 141 N CA 0.101 53.184 53.050 0.054 0.000 0.851 141 N CB 1.730 40.237 38.487 0.034 0.000 1.281 141 N HN 0.038 nan 8.380 nan 0.000 0.494 142 T N -1.212 113.380 114.554 0.064 0.000 3.339 142 T HA 0.163 4.512 4.350 -0.000 0.000 0.280 142 T C 1.544 176.308 174.700 0.106 0.000 0.857 142 T CA -0.167 61.956 62.100 0.040 0.000 0.838 142 T CB 0.489 69.322 68.868 -0.058 0.000 1.241 142 T HN 0.083 nan 8.240 nan 0.000 0.713 143 L N 0.590 121.919 121.223 0.177 0.000 2.179 143 L HA 0.221 4.561 4.340 -0.000 0.000 0.208 143 L C -0.111 176.833 176.870 0.125 0.000 1.096 143 L CA 0.983 55.949 54.840 0.211 0.000 0.779 143 L CB 0.032 42.235 42.059 0.240 0.000 0.922 143 L HN 0.154 nan 8.230 nan 0.000 0.443 144 L N -0.639 120.637 121.223 0.088 0.000 2.334 144 L HA 0.335 4.674 4.340 -0.000 0.000 0.272 144 L C -0.103 176.793 176.870 0.043 0.000 1.020 144 L CA -0.270 54.603 54.840 0.056 0.000 0.812 144 L CB 1.096 43.182 42.059 0.044 0.000 1.264 144 L HN -0.044 nan 8.230 nan 0.000 0.439 145 N N -0.550 118.168 118.700 0.031 0.000 2.477 145 N HA 0.271 5.011 4.740 -0.000 0.000 0.284 145 N C -0.329 175.192 175.510 0.019 0.000 1.182 145 N CA -0.495 52.569 53.050 0.025 0.000 0.949 145 N CB 1.439 39.938 38.487 0.021 0.000 1.204 145 N HN 0.567 nan 8.380 nan 0.000 0.526 146 S N 0.626 116.335 115.700 0.016 0.000 4.051 146 S HA 0.086 4.556 4.470 -0.000 0.000 0.215 146 S C 0.485 175.091 174.600 0.010 0.000 1.289 146 S CA -0.428 57.780 58.200 0.013 0.000 0.907 146 S CB -1.101 62.106 63.200 0.012 0.000 1.603 146 S HN 0.740 nan 8.310 nan 0.000 0.453 147 N N 0.364 119.069 118.700 0.009 0.000 1.939 147 N HA 0.016 4.756 4.740 -0.000 0.000 0.256 147 N C 0.924 176.437 175.510 0.004 0.000 1.436 147 N CA 0.404 53.457 53.050 0.006 0.000 0.819 147 N CB -0.615 37.874 38.487 0.005 0.000 1.258 147 N HN 0.919 nan 8.380 nan 0.000 0.663 148 G N 0.894 109.697 108.800 0.005 0.000 2.376 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.208 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.208 148 G C 0.274 175.172 174.900 -0.003 0.000 1.032 148 G CA 0.589 45.690 45.100 0.002 0.000 0.641 148 G HN 1.002 nan 8.290 nan 0.000 0.503 149 T N 0.698 115.248 114.554 -0.007 0.000 2.734 149 T HA 0.514 4.864 4.350 -0.000 0.000 0.314 149 T C 0.815 175.508 174.700 -0.011 0.000 1.057 149 T CA 0.344 62.434 62.100 -0.017 0.000 1.047 149 T CB 0.982 69.841 68.868 -0.016 0.000 0.991 149 T HN 1.391 nan 8.240 nan 0.000 0.540 150 I N -0.452 120.102 120.570 -0.028 0.000 2.404 150 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 150 I C 0.296 176.424 176.117 0.017 0.000 0.992 150 I CA -1.193 60.103 61.300 -0.007 0.000 1.149 150 I CB 1.301 39.276 38.000 -0.042 0.000 1.315 150 I HN 0.591 nan 8.210 nan 0.000 0.446 151 N N 5.692 124.429 118.700 0.061 0.000 2.359 151 N HA -0.047 4.693 4.740 -0.000 0.000 0.261 151 N C 0.625 176.215 175.510 0.133 0.000 1.267 151 N CA 0.495 53.594 53.050 0.083 0.000 0.864 151 N CB 0.984 39.524 38.487 0.088 0.000 1.063 151 N HN 0.728 nan 8.380 nan 0.000 0.474 152 K N 2.110 122.585 120.400 0.125 0.000 2.148 152 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 152 K C 1.542 178.274 176.600 0.220 0.000 1.050 152 K CA 1.342 57.749 56.287 0.200 0.000 0.942 152 K CB 0.095 32.683 32.500 0.146 0.000 0.724 152 K HN 0.571 nan 8.250 nan 0.000 0.446 153 T N 1.105 115.746 114.554 0.145 0.000 2.737 153 T HA -0.129 4.220 4.350 -0.000 0.000 0.265 153 T C 2.011 176.801 174.700 0.150 0.000 1.038 153 T CA 1.377 63.545 62.100 0.113 0.000 1.144 153 T CB -0.197 68.711 68.868 0.067 0.000 0.866 153 T HN 0.305 nan 8.240 nan 0.000 0.434 154 A N 1.185 124.120 122.820 0.191 0.000 1.933 154 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 154 A C 2.002 179.852 177.584 0.444 0.000 1.175 154 A CA 1.294 53.507 52.037 0.293 0.000 0.628 154 A CB -0.948 18.230 19.000 0.296 0.000 0.814 154 A HN 0.463 nan 8.150 nan 0.000 0.444 155 F N 1.099 121.159 119.950 0.183 0.000 2.134 155 F HA -0.133 4.393 4.527 -0.000 0.000 0.299 155 F C 2.119 177.988 175.800 0.115 0.000 1.097 155 F CA 1.976 60.052 58.000 0.126 0.000 1.264 155 F CB -0.196 38.849 39.000 0.074 0.000 1.001 155 F HN 0.223 nan 8.300 nan 0.000 0.479 156 E N 0.690 120.881 120.200 -0.015 0.000 2.150 156 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 156 E C 2.104 178.667 176.600 -0.062 0.000 0.985 156 E CA 1.132 57.446 56.400 -0.142 0.000 0.814 156 E CB -0.290 29.394 29.700 -0.026 0.000 0.752 156 E HN 0.529 nan 8.360 nan 0.000 0.466 157 K N 0.400 120.853 120.400 0.087 0.000 2.155 157 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 157 K C 2.129 178.852 176.600 0.205 0.000 1.052 157 K CA 0.893 57.275 56.287 0.159 0.000 0.948 157 K CB -0.014 32.625 32.500 0.232 0.000 0.728 157 K HN 0.004 nan 8.250 nan 0.000 0.448 158 A N 2.114 125.042 122.820 0.180 0.000 1.930 158 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 158 A C 1.870 179.462 177.584 0.014 0.000 1.175 158 A CA 1.406 53.449 52.037 0.010 0.000 0.627 158 A CB -0.215 18.738 19.000 -0.079 0.000 0.815 158 A HN 0.171 nan 8.150 nan 0.000 0.443 159 K N -0.273 120.045 120.400 -0.137 0.000 1.984 159 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 159 K C 2.324 178.867 176.600 -0.095 0.000 1.046 159 K CA 1.152 57.348 56.287 -0.151 0.000 0.934 159 K CB -0.390 31.939 32.500 -0.285 0.000 0.717 159 K HN 0.390 nan 8.250 nan 0.000 0.438 160 A N 1.806 124.567 122.820 -0.099 0.000 2.032 160 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 160 A C 2.041 179.542 177.584 -0.139 0.000 1.165 160 A CA 1.773 53.755 52.037 -0.093 0.000 0.645 160 A CB -0.370 18.589 19.000 -0.069 0.000 0.807 160 A HN 0.255 nan 8.150 nan 0.000 0.453 161 K N -2.237 118.044 120.400 -0.198 0.000 2.137 161 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 161 K C 0.964 177.161 176.600 -0.672 0.000 1.052 161 K CA 1.298 57.308 56.287 -0.462 0.000 0.961 161 K CB -0.063 32.076 32.500 -0.601 0.000 0.741 161 K HN 0.454 nan 8.250 nan 0.000 0.452 162 F N 0.049 119.930 119.950 -0.116 0.000 2.711 162 F HA 0.192 4.718 4.527 -0.000 0.000 0.296 162 F C 0.289 176.006 175.800 -0.138 0.000 1.096 162 F CA -0.810 57.113 58.000 -0.129 0.000 1.280 162 F CB 0.043 38.966 39.000 -0.129 0.000 1.060 162 F HN -0.111 nan 8.300 nan 0.000 0.608 163 L N 2.374 123.618 121.223 0.034 0.000 2.540 163 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 163 L C 0.568 177.395 176.870 -0.072 0.000 1.212 163 L CA 0.091 54.913 54.840 -0.030 0.000 0.893 163 L CB -0.327 41.706 42.059 -0.043 0.000 1.138 163 L HN 0.344 nan 8.230 nan 0.000 0.491 164 N N 2.624 121.246 118.700 -0.130 0.000 2.754 164 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 164 N C -0.832 174.578 175.510 -0.166 0.000 1.093 164 N CA 0.976 53.962 53.050 -0.107 0.000 0.699 164 N CB -0.823 37.696 38.487 0.053 0.000 1.016 164 N HN 0.689 nan 8.380 nan 0.000 0.552 165 K N -0.124 120.028 120.400 -0.415 0.000 2.508 165 K HA 0.358 4.678 4.320 -0.000 0.000 0.260 165 K C -1.020 175.453 176.600 -0.211 0.000 0.949 165 K CA -0.870 55.313 56.287 -0.174 0.000 0.834 165 K CB 1.661 34.110 32.500 -0.084 0.000 1.365 165 K HN -0.146 nan 8.250 nan 0.000 0.437 166 D N 1.642 122.058 120.400 0.028 0.000 2.304 166 D HA 0.190 4.830 4.640 -0.000 0.000 0.247 166 D C -0.431 175.787 176.300 -0.136 0.000 1.089 166 D CA 0.018 54.024 54.000 0.011 0.000 0.910 166 D CB 1.128 41.954 40.800 0.044 0.000 1.199 166 D HN 0.280 nan 8.370 nan 0.000 0.426 167 R N 1.708 122.015 120.500 -0.322 0.000 2.575 167 R HA 0.452 4.792 4.340 -0.000 0.000 0.293 167 R C -1.609 174.338 176.300 -0.589 0.000 0.983 167 R CA -0.848 54.989 56.100 -0.438 0.000 0.887 167 R CB 0.999 30.987 30.300 -0.520 0.000 1.184 167 R HN 0.271 nan 8.270 nan 0.000 0.445 168 L N 3.135 124.095 121.223 -0.438 0.000 2.295 168 L HA 0.482 4.822 4.340 -0.000 0.000 0.285 168 L C -0.953 175.596 176.870 -0.535 0.000 1.035 168 L CA -0.143 54.408 54.840 -0.482 0.000 0.806 168 L CB 1.510 43.269 42.059 -0.500 0.000 1.214 168 L HN 0.686 nan 8.230 nan 0.000 0.426 169 E N 3.191 123.139 120.200 -0.420 0.000 2.145 169 E HA 0.244 4.594 4.350 -0.000 0.000 0.270 169 E C -0.516 175.896 176.600 -0.312 0.000 0.906 169 E CA -0.156 56.084 56.400 -0.266 0.000 0.761 169 E CB 0.779 30.493 29.700 0.023 0.000 1.116 169 E HN 0.545 nan 8.360 nan 0.000 0.408 170 Y N 2.345 122.581 120.300 -0.106 0.000 2.314 170 Y HA 0.197 4.747 4.550 -0.000 0.000 0.293 170 Y C 1.507 177.380 175.900 -0.045 0.000 1.129 170 Y CA 1.077 59.118 58.100 -0.099 0.000 1.201 170 Y CB -0.305 38.139 38.460 -0.027 0.000 0.999 170 Y HN 0.557 nan 8.280 nan 0.000 0.541 171 G N -1.694 107.193 108.800 0.145 0.000 2.588 171 G HA2 0.264 4.224 3.960 -0.000 0.000 0.281 171 G HA3 0.264 4.224 3.960 -0.000 0.000 0.281 171 G C -1.184 173.720 174.900 0.007 0.000 1.236 171 G CA -0.536 44.630 45.100 0.111 0.000 0.969 171 G HN 0.052 nan 8.290 nan 0.000 0.504 172 Y N -1.203 119.198 120.300 0.168 0.000 2.314 172 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 172 Y C 0.832 176.790 175.900 0.096 0.000 1.266 172 Y CA 0.091 58.234 58.100 0.071 0.000 1.391 172 Y CB 0.986 39.418 38.460 -0.047 0.000 1.306 172 Y HN 0.111 nan 8.280 nan 0.000 0.558 173 I N 1.660 122.338 120.570 0.180 0.000 2.354 173 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 173 I C -0.576 175.624 176.117 0.139 0.000 1.007 173 I CA -0.350 61.014 61.300 0.107 0.000 1.167 173 I CB 1.018 38.964 38.000 -0.089 0.000 1.320 173 I HN 0.471 nan 8.210 nan 0.000 0.458 174 S N 4.252 120.080 115.700 0.214 0.000 2.513 174 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 174 S C 0.263 174.993 174.600 0.217 0.000 1.254 174 S CA -0.506 57.835 58.200 0.234 0.000 1.053 174 S CB 1.164 64.535 63.200 0.286 0.000 0.958 174 S HN 0.791 nan 8.310 nan 0.000 0.491 175 T N -0.373 114.321 114.554 0.233 0.000 2.804 175 T HA 0.768 5.118 4.350 -0.000 0.000 0.290 175 T C -0.563 174.338 174.700 0.334 0.000 1.099 175 T CA -0.809 61.464 62.100 0.288 0.000 1.011 175 T CB 1.748 70.770 68.868 0.257 0.000 1.291 175 T HN 0.420 nan 8.240 nan 0.000 0.523 176 S N -0.908 115.044 115.700 0.419 0.000 2.570 176 S HA 0.530 5.000 4.470 -0.000 0.000 0.286 176 S C 0.807 175.649 174.600 0.403 0.000 1.099 176 S CA -0.985 57.432 58.200 0.361 0.000 0.913 176 S CB 1.136 64.535 63.200 0.332 0.000 1.085 176 S HN 0.719 nan 8.310 nan 0.000 0.480 177 L N 2.227 123.628 121.223 0.297 0.000 2.362 177 L HA 0.112 4.452 4.340 -0.000 0.000 0.219 177 L C 0.596 177.672 176.870 0.345 0.000 1.134 177 L CA 0.977 55.984 54.840 0.279 0.000 0.807 177 L CB -0.271 41.754 42.059 -0.057 0.000 0.927 177 L HN 0.518 nan 8.230 nan 0.000 0.447 178 M N -1.811 117.894 119.600 0.176 0.000 2.664 178 M HA 0.211 4.691 4.480 -0.000 0.000 0.279 178 M C -0.597 175.509 176.300 -0.323 0.000 1.275 178 M CA -0.705 54.509 55.300 -0.144 0.000 0.829 178 M CB 1.870 34.416 32.600 -0.091 0.000 1.727 178 M HN -0.286 nan 8.290 nan 0.000 0.459 179 N N 1.900 120.166 118.700 -0.723 0.000 2.895 179 N HA 0.270 5.010 4.740 -0.000 0.000 0.277 179 N C -0.964 174.476 175.510 -0.115 0.000 1.185 179 N CA -0.305 52.551 53.050 -0.324 0.000 1.106 179 N CB -0.212 38.010 38.487 -0.442 0.000 1.422 179 N HN 0.499 nan 8.380 nan 0.000 0.521 180 V N 0.532 120.342 119.914 -0.174 0.000 3.051 180 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 180 V C 1.470 177.349 176.094 -0.359 0.000 1.083 180 V CA -0.364 61.750 62.300 -0.310 0.000 1.104 180 V CB 0.728 32.323 31.823 -0.380 0.000 1.027 180 V HN 0.418 nan 8.190 nan 0.000 0.483 181 S N 0.565 116.123 115.700 -0.238 0.000 2.420 181 S HA -0.208 4.262 4.470 -0.000 0.000 0.237 181 S C 1.760 176.236 174.600 -0.207 0.000 1.023 181 S CA 1.659 59.759 58.200 -0.166 0.000 0.991 181 S CB -0.491 62.639 63.200 -0.116 0.000 0.792 181 S HN 0.894 nan 8.310 nan 0.000 0.488 182 Q N -0.522 119.051 119.800 -0.379 0.000 2.376 182 Q HA -0.088 4.252 4.340 -0.000 0.000 0.211 182 Q C 0.325 176.208 176.000 -0.196 0.000 0.986 182 Q CA 1.121 56.717 55.803 -0.346 0.000 0.886 182 Q CB -0.059 28.394 28.738 -0.476 0.000 0.927 182 Q HN 0.475 nan 8.270 nan 0.000 0.457 183 F N -1.372 118.569 119.950 -0.015 0.000 2.725 183 F HA 0.451 4.977 4.527 -0.000 0.000 0.215 183 F C 1.707 177.493 175.800 -0.023 0.000 1.181 183 F CA -0.474 57.516 58.000 -0.017 0.000 0.982 183 F CB -1.162 37.828 39.000 -0.017 0.000 2.121 183 F HN -0.066 nan 8.300 nan 0.000 0.589 184 A N -0.448 122.504 122.820 0.221 0.000 3.408 184 A HA -0.187 4.133 4.320 -0.000 0.000 0.269 184 A C 1.456 179.075 177.584 0.058 0.000 1.124 184 A CA 1.638 53.729 52.037 0.091 0.000 0.999 184 A CB -2.337 16.692 19.000 0.048 0.000 1.067 184 A HN 1.339 nan 8.150 nan 0.000 0.815 185 G N -1.630 107.215 108.800 0.075 0.000 3.342 185 G HA2 0.405 4.364 3.960 -0.000 0.000 0.252 185 G HA3 0.405 4.364 3.960 -0.000 0.000 0.252 185 G C 0.367 175.295 174.900 0.047 0.000 1.011 185 G CA 0.209 45.338 45.100 0.048 0.000 0.869 185 G HN 0.575 nan 8.290 nan 0.000 0.514 186 R N 0.986 121.520 120.500 0.057 0.000 2.407 186 R HA 0.301 4.641 4.340 -0.000 0.000 0.303 186 R C -1.811 174.487 176.300 -0.003 0.000 0.981 186 R CA -1.713 54.404 56.100 0.029 0.000 0.905 186 R CB 1.941 32.255 30.300 0.025 0.000 1.099 186 R HN -0.065 nan 8.270 nan 0.000 0.459 187 P HA -0.025 nan 4.420 nan 0.000 0.230 187 P C 0.062 177.332 177.300 -0.050 0.000 1.158 187 P CA 1.069 64.157 63.100 -0.020 0.000 0.769 187 P CB 0.495 32.198 31.700 0.004 0.000 0.807 188 I N 0.898 121.421 120.570 -0.077 0.000 2.418 188 I HA 0.323 4.492 4.170 -0.000 0.000 0.287 188 I C -0.203 175.787 176.117 -0.213 0.000 1.008 188 I CA -1.034 60.188 61.300 -0.130 0.000 1.104 188 I CB 2.202 40.123 38.000 -0.133 0.000 1.264 188 I HN -0.282 nan 8.210 nan 0.000 0.438 189 I N 4.926 125.370 120.570 -0.210 0.000 2.389 189 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 189 I C -0.022 175.903 176.117 -0.321 0.000 0.999 189 I CA -0.285 60.861 61.300 -0.256 0.000 1.129 189 I CB 1.783 39.706 38.000 -0.129 0.000 1.288 189 I HN 0.485 nan 8.210 nan 0.000 0.444 190 T N 6.650 120.920 114.554 -0.473 0.000 2.794 190 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 190 T C 0.014 174.276 174.700 -0.729 0.000 0.987 190 T CA -0.757 60.940 62.100 -0.671 0.000 0.993 190 T CB 1.479 69.745 68.868 -1.003 0.000 0.939 190 T HN 0.343 nan 8.240 nan 0.000 0.449 191 K N 2.821 122.786 120.400 -0.725 0.000 2.367 191 K HA 0.425 4.745 4.320 -0.000 0.000 0.263 191 K C -1.140 175.049 176.600 -0.684 0.000 1.000 191 K CA -0.502 55.348 56.287 -0.728 0.000 0.891 191 K CB 0.942 33.105 32.500 -0.562 0.000 1.117 191 K HN 0.396 nan 8.250 nan 0.000 0.443 192 F N 2.082 121.773 119.950 -0.432 0.000 2.408 192 F HA 0.280 4.807 4.527 -0.000 0.000 0.344 192 F C 0.642 176.231 175.800 -0.353 0.000 1.112 192 F CA -0.682 57.104 58.000 -0.357 0.000 1.096 192 F CB 1.075 39.892 39.000 -0.305 0.000 1.129 192 F HN 0.121 nan 8.300 nan 0.000 0.486 193 K N 3.120 123.388 120.400 -0.219 0.000 2.268 193 K HA 0.483 4.803 4.320 -0.000 0.000 0.276 193 K C -1.134 175.304 176.600 -0.270 0.000 1.080 193 K CA -0.425 55.493 56.287 -0.614 0.000 0.910 193 K CB 1.231 33.019 32.500 -1.186 0.000 1.163 193 K HN 0.334 nan 8.250 nan 0.000 0.465 194 V N 3.066 123.007 119.914 0.045 0.000 2.347 194 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 194 V C 0.271 176.607 176.094 0.403 0.000 1.021 194 V CA -0.949 61.472 62.300 0.201 0.000 0.847 194 V CB 1.221 33.137 31.823 0.155 0.000 0.990 194 V HN 0.847 nan 8.190 nan 0.000 0.444 195 A N 4.625 127.658 122.820 0.356 0.000 2.332 195 A HA 0.412 4.732 4.320 -0.000 0.000 0.258 195 A C 0.428 178.107 177.584 0.158 0.000 1.087 195 A CA -0.343 51.847 52.037 0.255 0.000 0.802 195 A CB 0.242 19.357 19.000 0.191 0.000 1.042 195 A HN 0.852 nan 8.150 nan 0.000 0.489 196 K N 0.197 120.654 120.400 0.095 0.000 2.524 196 K HA 0.235 4.555 4.320 -0.000 0.000 0.279 196 K C 1.194 177.855 176.600 0.102 0.000 0.993 196 K CA 1.284 57.632 56.287 0.102 0.000 1.030 196 K CB -0.156 32.379 32.500 0.059 0.000 0.891 196 K HN 1.658 nan 8.250 nan 0.000 0.488 197 G N 2.052 110.923 108.800 0.118 0.000 2.225 197 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 197 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 197 G C -0.053 174.908 174.900 0.101 0.000 0.988 197 G CA 0.296 45.455 45.100 0.099 0.000 0.625 197 G HN 0.648 nan 8.290 nan 0.000 0.527 198 S N 0.995 116.763 115.700 0.114 0.000 2.579 198 S HA 0.409 4.879 4.470 -0.000 0.000 0.275 198 S C 0.561 175.225 174.600 0.107 0.000 1.345 198 S CA -0.139 58.117 58.200 0.095 0.000 1.031 198 S CB 0.990 64.247 63.200 0.096 0.000 0.892 198 S HN 0.451 nan 8.310 nan 0.000 0.529 199 K N 1.764 122.203 120.400 0.066 0.000 2.412 199 K HA 0.452 4.772 4.320 -0.000 0.000 0.284 199 K C -0.329 176.337 176.600 0.111 0.000 1.046 199 K CA 0.030 56.378 56.287 0.101 0.000 0.999 199 K CB 0.408 32.899 32.500 -0.015 0.000 0.941 199 K HN 0.652 nan 8.250 nan 0.000 0.474 200 A N 2.089 125.076 122.820 0.279 0.000 2.547 200 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 200 A C -0.802 176.978 177.584 0.327 0.000 1.061 200 A CA -0.644 51.579 52.037 0.309 0.000 0.808 200 A CB 1.487 20.636 19.000 0.249 0.000 1.304 200 A HN 0.698 nan 8.150 nan 0.000 0.393 201 G N 0.311 109.309 108.800 0.331 0.000 2.530 201 G HA2 0.528 4.488 3.960 -0.000 0.000 0.316 201 G HA3 0.528 4.488 3.960 -0.000 0.000 0.316 201 G C -1.169 173.908 174.900 0.295 0.000 1.298 201 G CA -0.507 44.697 45.100 0.173 0.000 0.948 201 G HN 0.985 nan 8.290 nan 0.000 0.486 202 Y N 4.440 124.928 120.300 0.314 0.000 2.585 202 Y HA 0.323 4.873 4.550 -0.000 0.000 0.354 202 Y C 1.419 177.383 175.900 0.108 0.000 1.024 202 Y CA -0.971 57.252 58.100 0.205 0.000 1.321 202 Y CB 0.529 39.091 38.460 0.170 0.000 1.151 202 Y HN 0.508 nan 8.280 nan 0.000 0.525 203 I N 0.862 121.287 120.570 -0.241 0.000 3.956 203 I HA 0.078 4.248 4.170 -0.000 0.000 0.333 203 I C 1.710 177.572 176.117 -0.424 0.000 1.302 203 I CA 0.219 61.357 61.300 -0.271 0.000 1.122 203 I CB 0.033 37.958 38.000 -0.125 0.000 1.013 203 I HN 0.454 nan 8.210 nan 0.000 0.405 204 D N 4.151 124.137 120.400 -0.689 0.000 2.170 204 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 204 D C -0.363 175.684 176.300 -0.422 0.000 1.004 204 D CA 2.269 55.926 54.000 -0.572 0.000 0.860 204 D CB -0.937 39.378 40.800 -0.807 0.000 0.931 204 D HN 0.330 nan 8.370 nan 0.000 0.448 205 P HA 0.102 nan 4.420 nan 0.000 0.251 205 P C 1.789 178.851 177.300 -0.397 0.000 1.223 205 P CA 0.275 63.145 63.100 -0.383 0.000 0.796 205 P CB 0.046 31.529 31.700 -0.361 0.000 1.068 206 I N -1.200 119.117 120.570 -0.421 0.000 2.852 206 I HA 0.025 4.195 4.170 -0.000 0.000 0.264 206 I C 1.170 177.212 176.117 -0.125 0.000 1.179 206 I CA 0.644 61.797 61.300 -0.245 0.000 1.480 206 I CB 0.097 37.986 38.000 -0.186 0.000 1.111 206 I HN -0.041 nan 8.210 nan 0.000 0.441 207 S N -0.225 115.391 115.700 -0.139 0.000 2.538 207 S HA 0.612 5.082 4.470 -0.000 0.000 0.288 207 S C 0.597 175.091 174.600 -0.178 0.000 1.108 207 S CA -0.347 57.797 58.200 -0.092 0.000 0.971 207 S CB 1.859 65.058 63.200 -0.001 0.000 1.041 207 S HN 0.168 nan 8.310 nan 0.000 0.483 208 A N 3.347 125.991 122.820 -0.292 0.000 2.121 208 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 208 A C 0.740 177.898 177.584 -0.709 0.000 1.154 208 A CA 1.148 52.862 52.037 -0.539 0.000 0.679 208 A CB -0.550 18.002 19.000 -0.747 0.000 0.795 208 A HN 0.759 nan 8.150 nan 0.000 0.458 209 F N -0.487 119.428 119.950 -0.057 0.000 2.664 209 F HA 0.488 5.015 4.527 -0.000 0.000 0.303 209 F C 1.296 177.061 175.800 -0.058 0.000 1.092 209 F CA -0.446 57.520 58.000 -0.057 0.000 1.305 209 F CB -0.263 38.704 39.000 -0.055 0.000 1.054 209 F HN 0.170 nan 8.300 nan 0.000 0.565 210 A N 0.491 123.318 122.820 0.012 0.000 2.332 210 A HA 0.578 4.898 4.320 -0.000 0.000 0.258 210 A C 0.985 178.551 177.584 -0.030 0.000 1.087 210 A CA 0.139 52.174 52.037 -0.004 0.000 0.802 210 A CB -0.234 18.720 19.000 -0.078 0.000 1.042 210 A HN 0.311 nan 8.150 nan 0.000 0.489 211 G N -0.459 108.335 108.800 -0.010 0.000 2.572 211 G HA2 0.425 4.385 3.960 -0.000 0.000 0.261 211 G HA3 0.425 4.385 3.960 -0.000 0.000 0.261 211 G C 0.146 175.001 174.900 -0.075 0.000 1.197 211 G CA -0.375 44.706 45.100 -0.033 0.000 0.870 211 G HN 0.954 nan 8.290 nan 0.000 0.548 212 Q N -0.068 119.675 119.800 -0.095 0.000 2.255 212 Q HA 0.139 4.479 4.340 -0.000 0.000 0.280 212 Q C 0.634 176.602 176.000 -0.053 0.000 1.068 212 Q CA -0.049 55.700 55.803 -0.091 0.000 0.911 212 Q CB -0.119 28.553 28.738 -0.109 0.000 1.157 212 Q HN 0.513 nan 8.270 nan 0.000 0.380 213 L N 2.507 123.711 121.223 -0.033 0.000 3.839 213 L HA -0.272 4.068 4.340 -0.000 0.000 0.416 213 L C 0.151 177.061 176.870 0.067 0.000 1.195 213 L CA 0.610 55.507 54.840 0.094 0.000 0.946 213 L CB -1.669 40.471 42.059 0.135 0.000 1.891 213 L HN 0.753 nan 8.230 nan 0.000 0.963 214 E N 0.987 121.144 120.200 -0.073 0.000 2.417 214 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 214 E C 0.106 176.730 176.600 0.040 0.000 1.000 214 E CA -0.186 56.221 56.400 0.012 0.000 0.919 214 E CB 0.679 30.377 29.700 -0.003 0.000 0.955 214 E HN 0.216 nan 8.360 nan 0.000 0.455 215 M N 6.017 125.727 119.600 0.183 0.000 2.125 215 M HA 0.291 4.771 4.480 -0.000 0.000 0.321 215 M C -1.719 174.705 176.300 0.207 0.000 0.983 215 M CA -0.796 54.654 55.300 0.249 0.000 0.934 215 M CB 1.252 34.050 32.600 0.330 0.000 1.542 215 M HN 0.543 nan 8.290 nan 0.000 0.424 216 L N 5.771 127.112 121.223 0.197 0.000 2.312 216 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 216 L C -1.567 175.472 176.870 0.281 0.000 1.070 216 L CA -0.019 54.942 54.840 0.201 0.000 0.805 216 L CB 0.782 42.912 42.059 0.118 0.000 1.174 216 L HN 0.733 nan 8.230 nan 0.000 0.434 217 L N 6.354 127.655 121.223 0.130 0.000 2.334 217 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 217 L C -2.091 174.624 176.870 -0.258 0.000 1.013 217 L CA -2.056 52.726 54.840 -0.096 0.000 0.816 217 L CB 1.827 43.790 42.059 -0.159 0.000 1.278 217 L HN 0.523 nan 8.230 nan 0.000 0.431 218 P HA 0.033 nan 4.420 nan 0.000 0.268 218 P C -0.984 176.159 177.300 -0.262 0.000 1.208 218 P CA -0.313 62.380 63.100 -0.678 0.000 0.777 218 P CB 0.478 31.660 31.700 -0.864 0.000 0.875 219 R N 1.073 121.374 120.500 -0.332 0.000 2.649 219 R HA 0.138 4.478 4.340 -0.000 0.000 0.270 219 R C -0.051 176.187 176.300 -0.105 0.000 1.105 219 R CA -0.380 55.484 56.100 -0.393 0.000 1.193 219 R CB -0.529 29.277 30.300 -0.823 0.000 1.120 219 R HN 0.520 nan 8.270 nan 0.000 0.561 220 H N -1.487 117.496 119.070 -0.145 0.000 2.791 220 H HA -0.143 4.413 4.556 -0.000 0.000 0.302 220 H C -1.146 174.117 175.328 -0.108 0.000 1.198 220 H CA 1.017 57.016 56.048 -0.083 0.000 1.145 220 H CB -1.126 28.613 29.762 -0.039 0.000 1.385 220 H HN 0.609 nan 8.280 nan 0.000 0.409 221 S N 0.000 115.645 115.700 -0.093 0.000 2.578 221 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 221 S C 0.370 174.910 174.600 -0.101 0.000 1.195 221 S CA -0.384 57.770 58.200 -0.077 0.000 1.050 221 S CB 1.854 65.003 63.200 -0.085 0.000 1.012 221 S HN 0.352 nan 8.310 nan 0.000 0.511 222 T N 3.226 117.737 114.554 -0.070 0.000 2.855 222 T HA 0.636 4.986 4.350 -0.000 0.000 0.281 222 T C -1.135 173.571 174.700 0.010 0.000 1.007 222 T CA -0.448 61.577 62.100 -0.125 0.000 1.009 222 T CB 0.558 69.370 68.868 -0.094 0.000 0.983 222 T HN 0.584 nan 8.240 nan 0.000 0.455 223 Y N -0.242 120.068 120.300 0.016 0.000 2.588 223 Y HA 0.731 5.281 4.550 -0.000 0.000 0.343 223 Y C -0.882 175.095 175.900 0.129 0.000 1.065 223 Y CA -1.561 56.587 58.100 0.079 0.000 1.038 223 Y CB 1.034 39.570 38.460 0.126 0.000 1.297 223 Y HN 0.696 nan 8.280 nan 0.000 0.467 224 H N 2.227 121.435 119.070 0.231 0.000 2.481 224 H HA 0.565 5.121 4.556 -0.000 0.000 0.333 224 H C -1.074 174.363 175.328 0.181 0.000 1.066 224 H CA -0.819 55.312 56.048 0.137 0.000 1.209 224 H CB 0.946 30.753 29.762 0.075 0.000 1.445 224 H HN 0.795 nan 8.280 nan 0.000 0.488 225 I N 5.637 126.114 120.570 -0.155 0.000 2.363 225 I HA -0.012 4.158 4.170 -0.000 0.000 0.292 225 I C 0.282 176.332 176.117 -0.111 0.000 1.075 225 I CA 0.082 61.347 61.300 -0.058 0.000 1.333 225 I CB 0.862 38.855 38.000 -0.013 0.000 1.415 225 I HN 0.763 nan 8.210 nan 0.000 0.502 226 D N 4.062 124.469 120.400 0.012 0.000 2.277 226 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 226 D C 0.433 176.745 176.300 0.020 0.000 0.970 226 D CA 1.056 55.092 54.000 0.059 0.000 0.874 226 D CB 0.600 41.448 40.800 0.079 0.000 0.982 226 D HN 0.543 nan 8.370 nan 0.000 0.504 227 D N -0.304 120.092 120.400 -0.007 0.000 2.736 227 D HA 0.308 4.948 4.640 -0.000 0.000 0.223 227 D C -1.331 174.971 176.300 0.003 0.000 1.231 227 D CA -0.338 53.662 54.000 -0.000 0.000 0.818 227 D CB 2.165 42.965 40.800 -0.000 0.000 1.587 227 D HN -0.205 nan 8.370 nan 0.000 0.463 228 M N 3.435 123.060 119.600 0.041 0.000 2.183 228 M HA 0.365 4.845 4.480 -0.000 0.000 0.277 228 M C -0.650 175.808 176.300 0.264 0.000 0.995 228 M CA -0.592 54.777 55.300 0.115 0.000 0.969 228 M CB 2.660 35.307 32.600 0.078 0.000 1.659 228 M HN 0.370 nan 8.290 nan 0.000 0.462 229 R N 2.603 123.268 120.500 0.276 0.000 2.764 229 R HA 0.818 5.158 4.340 -0.000 0.000 0.270 229 R C -1.800 174.496 176.300 -0.007 0.000 1.014 229 R CA -1.058 55.207 56.100 0.275 0.000 0.904 229 R CB 1.579 31.952 30.300 0.122 0.000 1.236 229 R HN 0.601 nan 8.270 nan 0.000 0.466 230 L N 1.760 122.874 121.223 -0.182 0.000 2.395 230 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 230 L C 0.596 177.378 176.870 -0.147 0.000 1.133 230 L CA -0.802 53.842 54.840 -0.327 0.000 0.812 230 L CB 1.527 43.358 42.059 -0.379 0.000 1.125 230 L HN 0.885 nan 8.230 nan 0.000 0.452 231 S N 0.385 116.004 115.700 -0.135 0.000 2.576 231 S HA 0.062 4.532 4.470 -0.000 0.000 0.276 231 S C 0.264 174.826 174.600 -0.063 0.000 1.339 231 S CA -0.699 57.455 58.200 -0.076 0.000 1.039 231 S CB 1.363 64.524 63.200 -0.065 0.000 0.902 231 S HN 0.572 nan 8.310 nan 0.000 0.516 232 S N 1.343 117.020 115.700 -0.038 0.000 3.489 232 S HA 0.288 4.758 4.470 -0.000 0.000 0.227 232 S C -0.303 174.283 174.600 -0.024 0.000 1.360 232 S CA -0.603 57.581 58.200 -0.028 0.000 0.934 232 S CB -1.013 62.177 63.200 -0.016 0.000 1.410 232 S HN 0.761 nan 8.310 nan 0.000 0.483 233 D N 1.655 122.038 120.400 -0.029 0.000 2.301 233 D HA 0.123 4.763 4.640 -0.000 0.000 0.532 233 D C 0.724 177.009 176.300 -0.024 0.000 0.978 233 D CA 0.520 54.507 54.000 -0.022 0.000 1.078 233 D CB 0.732 41.520 40.800 -0.020 0.000 1.478 233 D HN 0.612 nan 8.370 nan 0.000 0.425 234 G N 1.633 110.414 108.800 -0.033 0.000 4.112 234 G HA2 0.012 3.972 3.960 -0.000 0.000 0.223 234 G HA3 0.012 3.972 3.960 -0.000 0.000 0.223 234 G C -0.366 174.507 174.900 -0.045 0.000 0.883 234 G CA -0.284 44.797 45.100 -0.031 0.000 1.195 234 G HN 0.001 nan 8.290 nan 0.000 0.730 235 K N -1.198 119.162 120.400 -0.067 0.000 7.055 235 K HA -0.075 4.245 4.320 -0.000 0.000 0.623 235 K C -0.472 176.064 176.600 -0.108 0.000 2.571 235 K CA 1.139 57.363 56.287 -0.106 0.000 1.982 235 K CB -0.442 32.003 32.500 -0.092 0.000 2.344 235 K HN 0.956 nan 8.250 nan 0.000 0.202 236 Q N 1.804 121.507 119.800 -0.162 0.000 2.852 236 Q HA 0.311 4.651 4.340 -0.000 0.000 0.250 236 Q C -1.810 174.069 176.000 -0.202 0.000 0.988 236 Q CA -0.744 54.976 55.803 -0.139 0.000 0.905 236 Q CB 1.144 29.830 28.738 -0.087 0.000 1.896 236 Q HN 0.506 nan 8.270 nan 0.000 0.464 237 I N 3.861 124.333 120.570 -0.164 0.000 2.312 237 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 237 I C -0.274 175.788 176.117 -0.093 0.000 1.008 237 I CA -0.809 60.403 61.300 -0.147 0.000 1.226 237 I CB 0.969 38.943 38.000 -0.043 0.000 1.371 237 I HN 0.455 nan 8.210 nan 0.000 0.468 238 I N 7.802 128.329 120.570 -0.072 0.000 2.312 238 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 238 I C 0.115 176.190 176.117 -0.069 0.000 1.008 238 I CA -0.373 60.881 61.300 -0.076 0.000 1.226 238 I CB 1.072 39.040 38.000 -0.052 0.000 1.371 238 I HN 0.420 nan 8.210 nan 0.000 0.468 239 I N 5.735 126.217 120.570 -0.148 0.000 2.354 239 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 239 I C 0.102 176.062 176.117 -0.261 0.000 0.989 239 I CA -0.284 60.915 61.300 -0.169 0.000 1.188 239 I CB 1.868 39.743 38.000 -0.207 0.000 1.342 239 I HN 0.449 nan 8.210 nan 0.000 0.457 240 T N 5.479 119.918 114.554 -0.193 0.000 2.779 240 T HA 0.742 5.091 4.350 -0.000 0.000 0.280 240 T C -0.339 174.255 174.700 -0.177 0.000 0.987 240 T CA -0.543 61.423 62.100 -0.222 0.000 0.966 240 T CB 1.626 70.408 68.868 -0.144 0.000 0.933 240 T HN 0.710 nan 8.240 nan 0.000 0.442 241 A N 2.446 125.135 122.820 -0.218 0.000 2.515 241 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 241 A C -0.263 177.323 177.584 0.004 0.000 1.094 241 A CA -0.855 51.156 52.037 -0.044 0.000 0.718 241 A CB 1.484 20.498 19.000 0.022 0.000 1.307 241 A HN 0.612 nan 8.150 nan 0.000 0.408 242 T N 2.151 116.768 114.554 0.105 0.000 2.749 242 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 242 T C -0.017 174.780 174.700 0.161 0.000 0.970 242 T CA -0.080 62.056 62.100 0.060 0.000 0.980 242 T CB 0.491 69.403 68.868 0.072 0.000 0.924 242 T HN 0.606 nan 8.240 nan 0.000 0.456 243 M N 4.418 124.081 119.600 0.105 0.000 2.184 243 M HA 0.331 4.811 4.480 -0.000 0.000 0.351 243 M C 0.644 176.998 176.300 0.091 0.000 1.395 243 M CA 0.125 55.483 55.300 0.098 0.000 1.117 243 M CB 0.206 32.797 32.600 -0.016 0.000 1.708 243 M HN 0.647 nan 8.290 nan 0.000 0.468 244 M N 2.631 122.289 119.600 0.097 0.000 2.466 244 M HA 0.410 4.890 4.480 -0.000 0.000 0.265 244 M C 0.888 177.209 176.300 0.033 0.000 1.122 244 M CA 0.601 55.939 55.300 0.063 0.000 1.157 244 M CB 0.274 32.909 32.600 0.059 0.000 1.352 244 M HN 0.875 nan 8.290 nan 0.000 0.464 245 G N -0.431 108.378 108.800 0.014 0.000 2.361 245 G HA2 0.037 3.997 3.960 -0.000 0.000 0.331 245 G HA3 0.037 3.997 3.960 -0.000 0.000 0.331 245 G C -1.320 173.563 174.900 -0.029 0.000 1.324 245 G CA -0.645 44.449 45.100 -0.011 0.000 0.984 245 G HN 0.033 nan 8.290 nan 0.000 0.586 246 T N -1.275 113.254 114.554 -0.042 0.000 2.918 246 T HA 0.696 5.046 4.350 -0.000 0.000 0.286 246 T C 1.265 175.964 174.700 -0.002 0.000 1.026 246 T CA 0.825 62.903 62.100 -0.036 0.000 1.031 246 T CB 1.471 70.282 68.868 -0.095 0.000 1.046 246 T HN 1.927 nan 8.240 nan 0.000 0.479 247 A N 3.622 126.465 122.820 0.038 0.000 2.238 247 A HA 0.344 4.663 4.320 -0.000 0.000 0.210 247 A C 0.653 178.216 177.584 -0.035 0.000 1.179 247 A CA 0.047 52.098 52.037 0.022 0.000 0.827 247 A CB -0.079 18.973 19.000 0.086 0.000 0.856 247 A HN 0.668 nan 8.150 nan 0.000 0.488 248 I N 2.254 122.803 120.570 -0.034 0.000 2.282 248 I HA 0.201 4.370 4.170 -0.000 0.000 0.290 248 I C -0.807 175.307 176.117 -0.005 0.000 1.090 248 I CA -0.048 61.229 61.300 -0.038 0.000 1.231 248 I CB -0.497 37.485 38.000 -0.030 0.000 1.434 248 I HN 0.182 nan 8.210 nan 0.000 0.487 249 N N 7.948 126.647 118.700 -0.002 0.000 2.790 249 N HA 0.263 5.003 4.740 -0.000 0.000 0.256 249 N C -2.344 173.177 175.510 0.018 0.000 1.409 249 N CA -0.739 52.321 53.050 0.017 0.000 0.799 249 N CB 1.628 40.121 38.487 0.010 0.000 1.170 249 N HN 0.373 nan 8.380 nan 0.000 0.507 250 P HA 0.258 nan 4.420 nan 0.000 0.271 250 P C 0.021 177.336 177.300 0.024 0.000 1.216 250 P CA 0.222 63.337 63.100 0.025 0.000 0.776 250 P CB 1.392 33.113 31.700 0.036 0.000 0.881 251 K N 0.000 120.410 120.400 0.016 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 56.296 56.287 0.014 0.000 0.838 251 K CB 0.000 32.511 32.500 0.018 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543