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 2stb_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM XSSTADSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 0.001 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 4.227 124.156 119.914 0.024 0.000 2.435 17 V HA 0.711 4.831 4.120 -0.000 0.000 0.290 17 V C 1.069 177.179 176.094 0.027 0.000 1.030 17 V CA 0.567 62.884 62.300 0.028 0.000 0.881 17 V CB 1.362 33.210 31.823 0.043 0.000 0.983 17 V HN 1.139 nan 8.190 nan 0.000 0.445 18 G N 3.522 112.333 108.800 0.019 0.000 2.148 18 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 18 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 18 G C 0.489 175.408 174.900 0.033 0.000 0.981 18 G CA 0.283 45.394 45.100 0.018 0.000 0.670 18 G HN 1.283 nan 8.290 nan 0.000 0.528 19 G N -0.649 108.157 108.800 0.009 0.000 2.695 19 G HA2 0.866 4.826 3.960 -0.000 0.000 0.213 19 G HA3 0.866 4.826 3.960 -0.000 0.000 0.213 19 G C -0.337 174.588 174.900 0.041 0.000 1.406 19 G CA -0.306 44.777 45.100 -0.028 0.000 1.049 19 G HN 1.317 nan 8.290 nan 0.000 0.573 20 Y N -2.519 117.774 120.300 -0.013 0.000 2.597 20 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 20 Y C -0.333 175.557 175.900 -0.016 0.000 1.097 20 Y CA -1.532 56.562 58.100 -0.011 0.000 1.037 20 Y CB 1.099 39.556 38.460 -0.006 0.000 1.305 20 Y HN 0.580 nan 8.280 nan 0.000 0.463 21 E N 1.734 122.008 120.200 0.124 0.000 2.366 21 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 21 E C -0.710 175.973 176.600 0.138 0.000 1.015 21 E CA -0.387 56.053 56.400 0.066 0.000 0.906 21 E CB 0.442 30.208 29.700 0.110 0.000 0.979 21 E HN 0.762 nan 8.360 nan 0.000 0.443 22 c N 4.721 123.340 118.600 0.032 0.000 2.703 22 c HA 0.047 4.617 4.570 -0.000 0.000 0.411 22 c C 0.796 174.955 174.090 0.116 0.000 1.290 22 c CA -0.337 56.038 56.329 0.076 0.000 2.054 22 c CB -0.139 42.358 42.510 -0.021 0.000 2.732 22 c HN 0.750 nan 8.230 nan 0.000 0.650 23 K N 2.749 123.196 120.400 0.079 0.000 2.451 23 K HA 0.088 4.407 4.320 -0.000 0.000 0.280 23 K C -2.378 174.134 176.600 -0.146 0.000 1.020 23 K CA -0.648 55.628 56.287 -0.018 0.000 1.008 23 K CB 0.145 32.659 32.500 0.024 0.000 0.917 23 K HN 0.338 nan 8.250 nan 0.000 0.478 24 P HA -0.071 nan 4.420 nan 0.000 0.264 24 P C -1.145 175.899 177.300 -0.426 0.000 1.193 24 P CA 0.347 62.956 63.100 -0.818 0.000 0.763 24 P CB 0.066 31.140 31.700 -1.043 0.000 0.810 25 Y N 0.367 120.716 120.300 0.081 0.000 4.798 25 Y HA -0.278 4.271 4.550 -0.001 0.000 0.237 25 Y C 1.712 177.657 175.900 0.075 0.000 1.017 25 Y CA 1.119 59.294 58.100 0.126 0.000 2.010 25 Y CB -3.145 35.450 38.460 0.224 0.000 1.582 25 Y HN 0.435 nan 8.280 nan 0.000 0.621 26 S N -1.416 114.343 115.700 0.099 0.000 2.481 26 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 26 S C 0.860 175.504 174.600 0.072 0.000 0.996 26 S CA 0.814 59.067 58.200 0.089 0.000 0.942 26 S CB 0.161 63.401 63.200 0.067 0.000 0.768 26 S HN 0.405 nan 8.310 nan 0.000 0.520 27 Q N 1.441 121.240 119.800 -0.001 0.000 2.815 27 Q HA 0.316 4.656 4.340 -0.000 0.000 0.329 27 Q C -2.218 173.596 176.000 -0.309 0.000 1.037 27 Q CA -1.875 53.823 55.803 -0.175 0.000 1.002 27 Q CB 1.072 29.660 28.738 -0.249 0.000 1.274 27 Q HN 0.412 nan 8.270 nan 0.000 0.452 28 P HA -0.137 nan 4.420 nan 0.000 0.234 28 P C 0.754 178.083 177.300 0.048 0.000 1.167 28 P CA 1.038 64.183 63.100 0.076 0.000 0.763 28 P CB 0.114 31.907 31.700 0.154 0.000 0.835 29 H N -1.448 117.693 119.070 0.118 0.000 2.535 29 H HA 0.108 4.664 4.556 -0.000 0.000 0.273 29 H C 0.772 176.168 175.328 0.114 0.000 0.983 29 H CA -0.108 56.003 56.048 0.106 0.000 1.238 29 H CB -0.526 29.285 29.762 0.082 0.000 1.412 29 H HN 0.133 nan 8.280 nan 0.000 0.562 30 Q N 2.711 122.355 119.800 -0.261 0.000 2.289 30 Q HA 0.289 4.629 4.340 -0.000 0.000 0.273 30 Q C -0.272 175.820 176.000 0.154 0.000 1.029 30 Q CA -0.250 55.519 55.803 -0.057 0.000 0.896 30 Q CB 0.979 29.598 28.738 -0.199 0.000 1.182 30 Q HN 0.333 nan 8.270 nan 0.000 0.385 31 V N 0.861 120.902 119.914 0.212 0.000 3.046 31 V HA 0.820 4.940 4.120 -0.000 0.000 0.316 31 V C -0.650 175.633 176.094 0.315 0.000 1.104 31 V CA -0.760 61.682 62.300 0.236 0.000 1.006 31 V CB 2.057 33.955 31.823 0.124 0.000 1.058 31 V HN 0.726 nan 8.190 nan 0.000 0.440 32 S N 2.534 118.328 115.700 0.156 0.000 2.451 32 S HA 0.715 5.184 4.470 -0.000 0.000 0.301 32 S C -0.665 173.852 174.600 -0.138 0.000 1.116 32 S CA -0.729 57.499 58.200 0.047 0.000 1.093 32 S CB 0.489 63.531 63.200 -0.264 0.000 1.017 32 S HN 0.762 nan 8.310 nan 0.000 0.482 33 L N 5.213 126.245 121.223 -0.319 0.000 2.275 33 L HA 0.555 4.894 4.340 -0.000 0.000 0.288 33 L C 0.522 177.085 176.870 -0.511 0.000 1.046 33 L CA -0.695 53.865 54.840 -0.467 0.000 0.805 33 L CB 1.110 42.718 42.059 -0.752 0.000 1.193 33 L HN 0.661 nan 8.230 nan 0.000 0.426 38 G N 1.452 110.171 108.800 -0.134 0.000 2.279 38 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.223 38 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.223 38 G C -0.313 174.664 174.900 0.128 0.000 1.015 38 G CA 0.766 45.855 45.100 -0.019 0.000 0.621 38 G HN 1.529 nan 8.290 nan 0.000 0.506 39 Y N -2.187 118.124 120.300 0.019 0.000 2.702 39 Y HA 0.691 5.241 4.550 -0.001 0.000 0.336 39 Y C -0.393 175.562 175.900 0.091 0.000 1.203 39 Y CA -1.093 57.027 58.100 0.034 0.000 1.072 39 Y CB 0.075 38.561 38.460 0.042 0.000 1.327 39 Y HN 0.496 nan 8.280 nan 0.000 0.456 40 H N 2.094 121.241 119.070 0.127 0.000 3.004 40 H HA 0.267 4.823 4.556 -0.001 0.000 0.316 40 H C -0.041 175.403 175.328 0.193 0.000 1.014 40 H CA 0.747 56.799 56.048 0.007 0.000 1.454 40 H CB 0.491 30.201 29.762 -0.087 0.000 1.472 40 H HN 0.655 nan 8.280 nan 0.000 0.571 41 F N 1.040 120.642 119.950 -0.579 0.000 2.834 41 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 41 F C -0.474 175.110 175.800 -0.361 0.000 1.056 41 F CA -0.747 57.058 58.000 -0.325 0.000 1.178 41 F CB 0.000 38.837 39.000 -0.271 0.000 1.037 41 F HN 0.448 nan 8.300 nan 0.000 0.580 42 c N 0.612 118.500 118.600 -1.187 0.000 3.311 42 c HA 0.800 5.370 4.570 -0.000 0.000 0.325 42 c C 0.664 174.476 174.090 -0.463 0.000 1.352 42 c CA -0.527 55.408 56.329 -0.656 0.000 1.308 42 c CB 1.182 43.324 42.510 -0.614 0.000 1.619 42 c HN 0.697 nan 8.230 nan 0.000 0.469 43 G N -0.203 108.542 108.800 -0.091 0.000 2.613 43 G HA2 0.842 4.802 3.960 -0.000 0.000 0.303 43 G HA3 0.842 4.802 3.960 -0.000 0.000 0.303 43 G C -0.300 174.599 174.900 -0.000 0.000 1.312 43 G CA 0.142 45.294 45.100 0.087 0.000 1.036 43 G HN 1.411 nan 8.290 nan 0.000 0.513 44 G N -1.986 106.856 108.800 0.070 0.000 2.550 44 G HA2 0.527 4.486 3.960 -0.000 0.000 0.293 44 G HA3 0.527 4.486 3.960 -0.000 0.000 0.293 44 G C -1.470 173.505 174.900 0.125 0.000 1.402 44 G CA -0.266 44.874 45.100 0.067 0.000 0.784 44 G HN 0.918 nan 8.290 nan 0.000 0.482 45 S N -0.580 115.204 115.700 0.139 0.000 2.614 45 S HA 0.479 4.949 4.470 -0.000 0.000 0.288 45 S C -0.804 173.899 174.600 0.172 0.000 1.137 45 S CA -0.479 57.837 58.200 0.192 0.000 0.992 45 S CB 1.692 65.007 63.200 0.191 0.000 1.026 45 S HN 0.768 nan 8.310 nan 0.000 0.486 46 L N 4.920 126.256 121.223 0.189 0.000 2.418 46 L HA 0.277 4.616 4.340 -0.000 0.000 0.274 46 L C 0.879 177.844 176.870 0.159 0.000 1.135 46 L CA 0.429 55.370 54.840 0.168 0.000 0.870 46 L CB 0.735 42.891 42.059 0.161 0.000 1.154 46 L HN 0.632 nan 8.230 nan 0.000 0.462 47 V N 0.910 120.914 119.914 0.150 0.000 3.661 47 V HA 0.469 4.589 4.120 -0.000 0.000 0.271 47 V C 0.103 176.267 176.094 0.117 0.000 1.315 47 V CA 0.700 63.070 62.300 0.116 0.000 1.072 47 V CB -1.110 30.769 31.823 0.094 0.000 0.830 47 V HN 0.941 nan 8.190 nan 0.000 0.443 48 N N -1.435 117.355 118.700 0.151 0.000 3.339 48 N HA 0.234 4.973 4.740 -0.000 0.000 0.275 48 N C 0.007 175.596 175.510 0.133 0.000 1.514 48 N CA -0.266 52.865 53.050 0.135 0.000 0.879 48 N CB 0.479 39.056 38.487 0.151 0.000 1.557 48 N HN -0.168 nan 8.380 nan 0.000 0.524 49 E N -0.616 119.644 120.200 0.101 0.000 2.209 49 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 49 E C 0.321 176.939 176.600 0.031 0.000 0.993 49 E CA 1.358 57.795 56.400 0.063 0.000 0.819 49 E CB -0.252 29.473 29.700 0.041 0.000 0.745 49 E HN 0.465 nan 8.360 nan 0.000 0.477 50 N N -1.486 117.236 118.700 0.038 0.000 2.197 50 N HA 0.068 4.808 4.740 -0.000 0.000 0.201 50 N C -0.682 174.649 175.510 -0.299 0.000 1.148 50 N CA 0.158 53.112 53.050 -0.159 0.000 0.883 50 N CB 0.561 38.880 38.487 -0.280 0.000 1.012 50 N HN 0.091 nan 8.380 nan 0.000 0.507 51 W N 0.462 121.769 121.300 0.012 0.000 3.022 51 W HA 0.552 5.212 4.660 -0.000 0.000 0.335 51 W C -0.723 175.813 176.519 0.028 0.000 1.133 51 W CA -0.610 56.742 57.345 0.011 0.000 1.219 51 W CB 1.402 30.860 29.460 -0.004 0.000 1.409 51 W HN -0.442 nan 8.180 nan 0.000 0.507 52 V N 3.084 123.180 119.914 0.303 0.000 2.604 52 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 52 V C -0.625 175.588 176.094 0.198 0.000 1.043 52 V CA -1.097 61.321 62.300 0.197 0.000 0.888 52 V CB 1.823 33.719 31.823 0.122 0.000 0.995 52 V HN 0.303 nan 8.190 nan 0.000 0.429 53 V N 3.637 123.643 119.914 0.153 0.000 2.427 53 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 53 V C 0.218 176.369 176.094 0.095 0.000 1.034 53 V CA 0.270 62.650 62.300 0.132 0.000 0.893 53 V CB 1.694 33.589 31.823 0.121 0.000 0.982 53 V HN 0.984 nan 8.190 nan 0.000 0.452 54 S N 2.953 118.694 115.700 0.068 0.000 2.880 54 S HA 0.868 5.337 4.470 -0.000 0.000 0.308 54 S C -0.630 173.949 174.600 -0.036 0.000 1.195 54 S CA 0.065 58.271 58.200 0.009 0.000 0.866 54 S CB 1.690 64.874 63.200 -0.027 0.000 1.254 54 S HN 1.087 nan 8.310 nan 0.000 0.571 55 A N 0.632 123.378 122.820 -0.124 0.000 2.310 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.299 55 A C 1.170 178.593 177.584 -0.268 0.000 1.147 55 A CA 0.161 52.077 52.037 -0.201 0.000 0.818 55 A CB 0.389 19.172 19.000 -0.362 0.000 1.096 55 A HN 1.343 nan 8.150 nan 0.000 0.495 56 A N 1.252 123.883 122.820 -0.314 0.000 1.972 56 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 56 A C 1.709 178.978 177.584 -0.525 0.000 1.169 56 A CA 1.770 53.505 52.037 -0.504 0.000 0.635 56 A CB -0.975 17.445 19.000 -0.967 0.000 0.810 56 A HN 1.059 nan 8.150 nan 0.000 0.446 57 H N -2.330 116.530 119.070 -0.351 0.000 2.559 57 H HA 0.002 4.558 4.556 -0.001 0.000 0.273 57 H C 1.320 176.672 175.328 0.039 0.000 1.000 57 H CA 1.147 57.140 56.048 -0.092 0.000 1.195 57 H CB -0.708 29.098 29.762 0.073 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 1.166 119.640 118.600 -0.210 0.000 2.626 58 c HA 0.064 4.634 4.570 -0.000 0.000 0.266 58 c C 0.814 174.992 174.090 0.146 0.000 1.317 58 c CA -0.734 55.613 56.329 0.030 0.000 1.716 58 c CB -2.387 40.062 42.510 -0.102 0.000 1.819 58 c HN 0.522 nan 8.230 nan 0.000 0.578 59 Y N 3.190 123.472 120.300 -0.030 0.000 2.810 59 Y HA 0.153 4.703 4.550 -0.000 0.000 0.332 59 Y C 0.443 176.338 175.900 -0.009 0.000 1.243 59 Y CA 1.038 59.128 58.100 -0.017 0.000 1.537 59 Y CB 0.083 38.510 38.460 -0.056 0.000 1.265 59 Y HN 0.269 nan 8.280 nan 0.000 0.572 60 K N 3.009 122.927 120.400 -0.803 0.000 2.508 60 K HA 0.210 4.530 4.320 -0.000 0.000 0.260 60 K C 0.522 176.572 176.600 -0.916 0.000 0.949 60 K CA -0.146 55.726 56.287 -0.692 0.000 0.834 60 K CB 2.094 34.363 32.500 -0.385 0.000 1.365 60 K HN 0.632 nan 8.250 nan 0.000 0.437 61 S N 0.869 116.233 115.700 -0.561 0.000 2.447 61 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 61 S C 0.740 175.226 174.600 -0.190 0.000 1.006 61 S CA 0.578 58.590 58.200 -0.313 0.000 0.957 61 S CB 0.056 63.217 63.200 -0.064 0.000 0.773 61 S HN 0.569 nan 8.310 nan 0.000 0.507 62 R N 0.281 120.670 120.500 -0.186 0.000 2.584 62 R HA 0.560 4.899 4.340 -0.000 0.000 0.276 62 R C -1.851 174.379 176.300 -0.118 0.000 1.046 62 R CA -0.564 55.464 56.100 -0.120 0.000 0.906 62 R CB 2.117 32.367 30.300 -0.083 0.000 1.215 62 R HN 0.191 nan 8.270 nan 0.000 0.449 63 V N -0.636 119.229 119.914 -0.081 0.000 3.078 63 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 63 V C -0.873 175.187 176.094 -0.056 0.000 1.138 63 V CA -1.040 61.234 62.300 -0.044 0.000 1.007 63 V CB 1.877 33.703 31.823 0.006 0.000 1.045 63 V HN 0.872 nan 8.190 nan 0.000 0.432 64 E N 1.253 121.412 120.200 -0.068 0.000 2.156 64 E HA 0.626 4.975 4.350 -0.000 0.000 0.279 64 E C -1.391 175.134 176.600 -0.126 0.000 0.965 64 E CA -0.660 55.683 56.400 -0.094 0.000 0.789 64 E CB 1.999 31.622 29.700 -0.128 0.000 1.098 64 E HN 0.681 nan 8.360 nan 0.000 0.397 65 V N 5.661 125.521 119.914 -0.090 0.000 2.407 65 V HA 0.366 4.485 4.120 -0.000 0.000 0.278 65 V C 0.016 176.066 176.094 -0.074 0.000 1.037 65 V CA -0.442 61.812 62.300 -0.077 0.000 0.900 65 V CB 1.210 33.018 31.823 -0.025 0.000 0.983 65 V HN 0.668 nan 8.190 nan 0.000 0.459 66 R N 5.156 125.589 120.500 -0.112 0.000 2.360 66 R HA 0.658 4.998 4.340 -0.000 0.000 0.318 66 R C -1.256 175.084 176.300 0.068 0.000 0.950 66 R CA -0.589 55.467 56.100 -0.073 0.000 0.837 66 R CB 1.462 31.528 30.300 -0.391 0.000 1.165 66 R HN 0.510 nan 8.270 nan 0.000 0.458 70 E N 0.029 120.446 120.200 0.362 0.000 2.301 70 E HA 0.434 4.783 4.350 -0.000 0.000 0.275 70 E C 0.345 177.211 176.600 0.444 0.000 1.030 70 E CA -0.393 56.209 56.400 0.336 0.000 0.852 70 E CB 2.296 32.081 29.700 0.142 0.000 1.060 70 E HN 0.390 nan 8.360 nan 0.000 0.401 71 H N 1.861 121.058 119.070 0.212 0.000 2.143 71 H HA 0.124 4.680 4.556 -0.000 0.000 0.238 71 H C 0.038 175.514 175.328 0.248 0.000 0.914 71 H CA 0.158 56.277 56.048 0.118 0.000 1.154 71 H CB 0.560 30.180 29.762 -0.237 0.000 1.359 71 H HN 0.298 nan 8.280 nan 0.000 0.493 72 N N 1.528 120.265 118.700 0.060 0.000 2.426 72 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 72 N C 0.986 176.460 175.510 -0.060 0.000 1.002 72 N CA -0.081 52.969 53.050 -0.001 0.000 0.942 72 N CB 0.658 39.174 38.487 0.048 0.000 1.112 72 N HN 0.612 nan 8.380 nan 0.000 0.499 73 I N 0.413 120.841 120.570 -0.238 0.000 3.111 73 I HA 0.079 4.249 4.170 -0.000 0.000 0.272 73 I C 0.929 176.944 176.117 -0.170 0.000 1.268 73 I CA 0.566 61.651 61.300 -0.358 0.000 1.467 73 I CB 0.013 37.550 38.000 -0.772 0.000 1.087 73 I HN 0.058 nan 8.210 nan 0.000 0.467 74 K N 1.319 121.660 120.400 -0.100 0.000 2.374 74 K HA 0.396 4.715 4.320 -0.000 0.000 0.196 74 K C -0.043 176.554 176.600 -0.004 0.000 1.023 74 K CA 0.144 56.406 56.287 -0.042 0.000 1.103 74 K CB 0.886 33.367 32.500 -0.033 0.000 0.848 74 K HN 0.186 nan 8.250 nan 0.000 0.528 75 V N 1.396 121.313 119.914 0.006 0.000 2.588 75 V HA 0.205 4.325 4.120 -0.000 0.000 0.304 75 V C -0.317 175.795 176.094 0.030 0.000 1.042 75 V CA -0.796 61.517 62.300 0.022 0.000 0.877 75 V CB 2.144 33.983 31.823 0.028 0.000 0.996 75 V HN -0.004 nan 8.190 nan 0.000 0.425 76 T N 4.205 118.771 114.554 0.019 0.000 2.761 76 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 76 T C 0.807 175.504 174.700 -0.006 0.000 0.934 76 T CA -0.099 62.000 62.100 -0.003 0.000 1.091 76 T CB 0.747 69.594 68.868 -0.036 0.000 0.896 76 T HN 0.797 nan 8.240 nan 0.000 0.515 77 E N 1.529 121.727 120.200 -0.003 0.000 2.447 77 E HA 0.290 4.640 4.350 -0.000 0.000 0.204 77 E C 1.707 178.275 176.600 -0.054 0.000 0.977 77 E CA 0.119 56.521 56.400 0.004 0.000 0.950 77 E CB 0.520 30.259 29.700 0.065 0.000 0.975 77 E HN 0.914 nan 8.360 nan 0.000 0.496 78 G N 1.272 110.014 108.800 -0.097 0.000 2.232 78 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.226 78 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.226 78 G C 1.241 176.008 174.900 -0.222 0.000 0.996 78 G CA 0.523 45.545 45.100 -0.131 0.000 0.626 78 G HN 0.346 nan 8.290 nan 0.000 0.509 79 S N 0.099 115.592 115.700 -0.344 0.000 2.528 79 S HA 0.385 4.855 4.470 -0.000 0.000 0.219 79 S C 0.569 175.032 174.600 -0.228 0.000 0.985 79 S CA 0.835 58.666 58.200 -0.614 0.000 0.914 79 S CB 0.435 62.976 63.200 -1.098 0.000 0.776 79 S HN 0.537 nan 8.310 nan 0.000 0.526 80 E N 1.902 122.034 120.200 -0.114 0.000 2.366 80 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 80 E C -0.418 176.162 176.600 -0.034 0.000 1.051 80 E CA 0.030 56.425 56.400 -0.009 0.000 0.884 80 E CB 0.458 30.149 29.700 -0.014 0.000 1.006 80 E HN 0.395 nan 8.360 nan 0.000 0.417 81 Q N 1.634 121.496 119.800 0.103 0.000 2.310 81 Q HA 0.406 4.745 4.340 -0.000 0.000 0.270 81 Q C -1.222 174.964 176.000 0.310 0.000 1.025 81 Q CA -0.665 55.195 55.803 0.095 0.000 0.772 81 Q CB 1.364 30.157 28.738 0.091 0.000 1.253 81 Q HN 0.364 nan 8.270 nan 0.000 0.450 82 F N 3.256 123.198 119.950 -0.013 0.000 2.411 82 F HA 0.563 5.090 4.527 -0.001 0.000 0.352 82 F C -0.033 175.754 175.800 -0.022 0.000 1.123 82 F CA -1.276 56.712 58.000 -0.021 0.000 1.044 82 F CB 0.805 39.789 39.000 -0.027 0.000 1.135 82 F HN 0.351 nan 8.300 nan 0.000 0.461 83 I N 2.294 122.944 120.570 0.133 0.000 2.534 83 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 83 I C -0.265 175.857 176.117 0.009 0.000 1.077 83 I CA -0.613 60.720 61.300 0.055 0.000 1.051 83 I CB 2.202 40.220 38.000 0.030 0.000 1.234 83 I HN 0.352 nan 8.210 nan 0.000 0.425 84 S N 3.252 118.949 115.700 -0.004 0.000 2.576 84 S HA 0.215 4.685 4.470 -0.000 0.000 0.276 84 S C 0.327 174.897 174.600 -0.050 0.000 1.339 84 S CA -0.808 57.374 58.200 -0.029 0.000 1.039 84 S CB 0.899 64.084 63.200 -0.026 0.000 0.902 84 S HN 0.732 nan 8.310 nan 0.000 0.516 85 S N 1.309 116.974 115.700 -0.058 0.000 2.592 85 S HA 0.268 4.738 4.470 -0.000 0.000 0.271 85 S C 0.970 175.524 174.600 -0.078 0.000 1.326 85 S CA -0.355 57.801 58.200 -0.074 0.000 1.024 85 S CB 1.002 64.165 63.200 -0.062 0.000 0.921 85 S HN 0.740 nan 8.310 nan 0.000 0.527 86 S N 1.681 117.318 115.700 -0.106 0.000 2.497 86 S HA 0.326 4.796 4.470 -0.000 0.000 0.221 86 S C 0.405 174.967 174.600 -0.063 0.000 1.037 86 S CA -0.528 57.617 58.200 -0.091 0.000 0.920 86 S CB -0.137 62.989 63.200 -0.123 0.000 0.800 86 S HN 0.762 nan 8.310 nan 0.000 0.505 87 R N 0.312 120.775 120.500 -0.063 0.000 2.626 87 R HA 0.693 5.033 4.340 -0.000 0.000 0.274 87 R C -2.083 174.262 176.300 0.075 0.000 1.031 87 R CA -0.514 55.601 56.100 0.025 0.000 0.898 87 R CB 2.573 32.906 30.300 0.053 0.000 1.222 87 R HN 0.041 nan 8.270 nan 0.000 0.455 88 V N 4.457 124.460 119.914 0.148 0.000 2.443 88 V HA 0.493 4.612 4.120 -0.000 0.000 0.293 88 V C -0.548 175.751 176.094 0.342 0.000 1.021 88 V CA -0.580 61.843 62.300 0.206 0.000 0.848 88 V CB 1.703 33.572 31.823 0.078 0.000 0.998 88 V HN 0.608 nan 8.190 nan 0.000 0.424 89 I N 5.055 125.829 120.570 0.339 0.000 2.420 89 I HA 0.494 4.664 4.170 -0.000 0.000 0.282 89 I C 0.380 176.705 176.117 0.346 0.000 1.019 89 I CA -0.458 61.045 61.300 0.337 0.000 1.130 89 I CB 1.359 39.569 38.000 0.351 0.000 1.262 89 I HN 0.464 nan 8.210 nan 0.000 0.454 90 R N 3.331 123.945 120.500 0.189 0.000 2.582 90 R HA 0.205 4.545 4.340 -0.000 0.000 0.271 90 R C 0.395 176.687 176.300 -0.013 0.000 1.078 90 R CA -0.659 55.470 56.100 0.049 0.000 1.127 90 R CB 0.530 30.757 30.300 -0.122 0.000 1.038 90 R HN 0.517 nan 8.270 nan 0.000 0.500 91 H N 4.751 123.597 119.070 -0.373 0.000 3.001 91 H HA -0.018 4.538 4.556 -0.000 0.000 0.334 91 H C -1.468 173.642 175.328 -0.362 0.000 1.034 91 H CA -0.998 54.547 56.048 -0.837 0.000 1.420 91 H CB 1.211 30.440 29.762 -0.889 0.000 1.405 91 H HN 0.430 nan 8.280 nan 0.000 0.593 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.334 177.608 177.300 -0.045 0.000 1.146 92 P CA 1.061 64.015 63.100 -0.242 0.000 0.808 92 P CB 0.479 32.033 31.700 -0.243 0.000 0.779 93 N N -1.419 117.364 118.700 0.137 0.000 2.276 93 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 93 N C 0.232 175.848 175.510 0.177 0.000 1.127 93 N CA -0.389 52.776 53.050 0.192 0.000 0.834 93 N CB -0.786 37.837 38.487 0.228 0.000 1.014 93 N HN 0.228 nan 8.380 nan 0.000 0.491 94 Y N 1.722 122.051 120.300 0.047 0.000 2.597 94 Y HA 0.108 4.658 4.550 -0.000 0.000 0.336 94 Y C 0.293 176.186 175.900 -0.013 0.000 1.216 94 Y CA -0.244 57.846 58.100 -0.015 0.000 1.463 94 Y CB 0.559 38.989 38.460 -0.050 0.000 1.303 94 Y HN -0.135 nan 8.280 nan 0.000 0.576 95 S N 3.836 119.045 115.700 -0.818 0.000 2.707 95 S HA 0.293 4.762 4.470 -0.000 0.000 0.312 95 S C 0.487 174.494 174.600 -0.989 0.000 1.116 95 S CA -0.181 57.624 58.200 -0.658 0.000 1.078 95 S CB 0.305 63.383 63.200 -0.204 0.000 0.997 95 S HN 0.861 nan 8.310 nan 0.000 0.477 96 S N 4.354 119.454 115.700 -1.000 0.000 2.474 96 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 96 S C 1.190 175.496 174.600 -0.490 0.000 0.997 96 S CA 0.580 58.359 58.200 -0.701 0.000 0.949 96 S CB -0.703 62.204 63.200 -0.488 0.000 0.766 96 S HN 0.812 nan 8.310 nan 0.000 0.517 97 Y N 3.650 123.797 120.300 -0.256 0.000 2.163 97 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 97 Y C 2.322 178.085 175.900 -0.229 0.000 1.136 97 Y CA 1.318 59.302 58.100 -0.194 0.000 1.147 97 Y CB -0.679 37.686 38.460 -0.158 0.000 0.987 97 Y HN 0.641 nan 8.280 nan 0.000 0.509 98 N N -0.558 118.088 118.700 -0.089 0.000 2.187 98 N HA 0.128 4.868 4.740 -0.000 0.000 0.212 98 N C -0.338 174.987 175.510 -0.308 0.000 1.152 98 N CA 0.141 53.063 53.050 -0.212 0.000 0.872 98 N CB 0.483 38.893 38.487 -0.128 0.000 1.025 98 N HN -0.020 nan 8.380 nan 0.000 0.514 99 I N 0.826 121.238 120.570 -0.263 0.000 6.379 99 I HA -0.241 3.929 4.170 -0.000 0.000 0.126 99 I C -0.605 175.535 176.117 0.039 0.000 1.821 99 I CA 0.697 61.931 61.300 -0.109 0.000 2.063 99 I CB -2.740 35.129 38.000 -0.219 0.000 3.472 99 I HN 0.447 nan 8.210 nan 0.000 0.177 100 D N 2.304 122.684 120.400 -0.034 0.000 2.225 100 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 100 D C 0.878 177.258 176.300 0.134 0.000 1.052 100 D CA 0.124 54.165 54.000 0.069 0.000 0.909 100 D CB 0.643 41.456 40.800 0.022 0.000 1.186 100 D HN 0.245 nan 8.370 nan 0.000 0.431 101 N N 2.390 121.190 118.700 0.165 0.000 2.727 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 101 N C -1.027 174.492 175.510 0.016 0.000 1.040 101 N CA 0.418 53.504 53.050 0.061 0.000 0.712 101 N CB -0.892 37.550 38.487 -0.075 0.000 0.912 101 N HN 0.485 nan 8.380 nan 0.000 0.545 102 D N 1.183 121.642 120.400 0.099 0.000 2.713 102 D HA 0.420 5.060 4.640 -0.000 0.000 0.229 102 D C -0.002 176.229 176.300 -0.116 0.000 1.136 102 D CA -0.015 54.043 54.000 0.097 0.000 1.010 102 D CB -0.207 40.751 40.800 0.263 0.000 1.084 102 D HN 0.509 nan 8.370 nan 0.000 0.495 103 I N 1.267 121.669 120.570 -0.281 0.000 2.802 103 I HA 0.481 4.651 4.170 -0.000 0.000 0.298 103 I C -1.637 174.389 176.117 -0.151 0.000 1.176 103 I CA -0.916 60.228 61.300 -0.260 0.000 1.025 103 I CB 1.846 39.536 38.000 -0.518 0.000 1.243 103 I HN 0.093 nan 8.210 nan 0.000 0.424 104 M N 7.175 126.791 119.600 0.028 0.000 2.470 104 M HA 0.541 5.020 4.480 -0.000 0.000 0.285 104 M C -2.315 174.138 176.300 0.254 0.000 1.213 104 M CA -0.576 54.823 55.300 0.164 0.000 0.901 104 M CB 2.237 34.879 32.600 0.069 0.000 1.718 104 M HN 0.522 nan 8.290 nan 0.000 0.469 105 L N 4.351 125.775 121.223 0.335 0.000 2.334 105 L HA 0.659 4.998 4.340 -0.000 0.000 0.276 105 L C -1.190 175.896 176.870 0.360 0.000 1.014 105 L CA -0.695 54.328 54.840 0.307 0.000 0.815 105 L CB 2.193 44.346 42.059 0.155 0.000 1.268 105 L HN 0.670 nan 8.230 nan 0.000 0.428 106 I N 3.076 123.855 120.570 0.349 0.000 2.418 106 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 106 I C -0.346 175.833 176.117 0.104 0.000 1.008 106 I CA -0.590 60.828 61.300 0.197 0.000 1.104 106 I CB 1.917 39.973 38.000 0.092 0.000 1.264 106 I HN 0.474 nan 8.210 nan 0.000 0.438 107 K N 6.950 127.226 120.400 -0.206 0.000 2.201 107 K HA 0.547 4.867 4.320 -0.000 0.000 0.278 107 K C -0.872 175.490 176.600 -0.397 0.000 1.027 107 K CA -0.572 55.259 56.287 -0.760 0.000 0.909 107 K CB 1.019 32.844 32.500 -1.125 0.000 1.062 107 K HN 0.554 nan 8.250 nan 0.000 0.465 108 L N 3.381 124.382 121.223 -0.369 0.000 2.371 108 L HA 0.064 4.403 4.340 -0.000 0.000 0.272 108 L C 1.689 178.439 176.870 -0.199 0.000 1.124 108 L CA -0.269 54.448 54.840 -0.204 0.000 0.816 108 L CB 1.491 43.465 42.059 -0.142 0.000 1.129 108 L HN 0.867 nan 8.230 nan 0.000 0.448 109 S N 1.600 117.222 115.700 -0.130 0.000 2.423 109 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 109 S C 0.441 174.985 174.600 -0.094 0.000 1.014 109 S CA 0.526 58.661 58.200 -0.109 0.000 0.965 109 S CB -0.236 62.921 63.200 -0.072 0.000 0.785 109 S HN 0.740 nan 8.310 nan 0.000 0.495 110 K N 0.647 120.999 120.400 -0.081 0.000 2.469 110 K HA 0.606 4.925 4.320 -0.000 0.000 0.254 110 K C -3.509 173.054 176.600 -0.061 0.000 0.939 110 K CA -2.486 53.763 56.287 -0.063 0.000 0.812 110 K CB 1.547 34.024 32.500 -0.037 0.000 1.301 110 K HN -0.135 nan 8.250 nan 0.000 0.433 111 P HA 0.014 nan 4.420 nan 0.000 0.271 111 P C -0.514 176.781 177.300 -0.010 0.000 1.218 111 P CA -0.178 62.901 63.100 -0.035 0.000 0.780 111 P CB 0.922 32.607 31.700 -0.024 0.000 0.901 112 A N 2.911 125.735 122.820 0.007 0.000 2.386 112 A HA 0.331 4.650 4.320 -0.000 0.000 0.248 112 A C 0.375 177.977 177.584 0.029 0.000 1.082 112 A CA 0.060 52.115 52.037 0.029 0.000 0.789 112 A CB -0.443 18.587 19.000 0.051 0.000 1.025 112 A HN 0.506 nan 8.150 nan 0.000 0.490 113 T N 3.064 117.638 114.554 0.033 0.000 2.729 113 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 113 T C 0.040 174.761 174.700 0.034 0.000 0.928 113 T CA 0.071 62.187 62.100 0.027 0.000 1.045 113 T CB -0.146 68.736 68.868 0.024 0.000 0.902 113 T HN 0.398 nan 8.240 nan 0.000 0.500 114 L N 5.440 126.679 121.223 0.026 0.000 2.331 114 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 114 L C 0.532 177.399 176.870 -0.004 0.000 1.106 114 L CA -0.568 54.287 54.840 0.025 0.000 0.824 114 L CB 0.197 42.273 42.059 0.027 0.000 1.142 114 L HN 0.755 nan 8.230 nan 0.000 0.443 115 N N -0.346 118.338 118.700 -0.026 0.000 3.526 115 N HA 0.185 4.925 4.740 -0.000 0.000 0.328 115 N C 0.347 175.745 175.510 -0.186 0.000 1.601 115 N CA -0.538 52.449 53.050 -0.104 0.000 0.834 115 N CB 0.127 38.549 38.487 -0.109 0.000 1.983 115 N HN 0.216 nan 8.380 nan 0.000 0.579 116 T N -0.847 113.467 114.554 -0.400 0.000 2.881 116 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 116 T C 0.694 175.124 174.700 -0.449 0.000 1.068 116 T CA 1.658 63.465 62.100 -0.489 0.000 1.131 116 T CB -0.501 67.932 68.868 -0.725 0.000 0.871 116 T HN 0.464 nan 8.240 nan 0.000 0.479 117 Y N 0.199 120.424 120.300 -0.126 0.000 2.509 117 Y HA 0.431 4.981 4.550 -0.000 0.000 0.270 117 Y C 0.772 176.687 175.900 0.026 0.000 1.103 117 Y CA -0.826 57.182 58.100 -0.153 0.000 1.278 117 Y CB 0.315 38.581 38.460 -0.324 0.000 1.087 117 Y HN -0.047 nan 8.280 nan 0.000 0.542 118 V N 2.093 122.087 119.914 0.132 0.000 2.447 118 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 118 V C -0.837 175.315 176.094 0.096 0.000 1.021 118 V CA -0.713 61.668 62.300 0.136 0.000 0.850 118 V CB 1.572 33.474 31.823 0.131 0.000 1.005 118 V HN -0.016 nan 8.190 nan 0.000 0.426 119 Q N 5.420 125.291 119.800 0.118 0.000 2.315 119 Q HA 0.505 4.845 4.340 -0.000 0.000 0.273 119 Q C -2.816 173.273 176.000 0.148 0.000 1.053 119 Q CA -1.755 54.114 55.803 0.109 0.000 0.817 119 Q CB 3.655 32.453 28.738 0.099 0.000 1.326 119 Q HN 0.388 nan 8.270 nan 0.000 0.423 120 P HA 0.198 nan 4.420 nan 0.000 0.274 120 P C -0.526 176.839 177.300 0.109 0.000 1.246 120 P CA -0.384 62.793 63.100 0.129 0.000 0.795 120 P CB 1.127 32.885 31.700 0.097 0.000 1.006 121 V N 0.758 120.712 119.914 0.066 0.000 2.630 121 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 121 V C -0.083 175.997 176.094 -0.023 0.000 1.046 121 V CA -0.935 61.330 62.300 -0.057 0.000 0.934 121 V CB 1.290 32.928 31.823 -0.310 0.000 1.003 121 V HN 0.792 nan 8.190 nan 0.000 0.451 122 A N 6.429 129.231 122.820 -0.030 0.000 2.425 122 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 122 A C -0.084 177.496 177.584 -0.007 0.000 1.084 122 A CA -0.297 51.735 52.037 -0.010 0.000 0.781 122 A CB 0.032 19.026 19.000 -0.010 0.000 1.019 122 A HN 0.896 nan 8.150 nan 0.000 0.490 123 L N 3.214 124.442 121.223 0.009 0.000 2.452 123 L HA 0.280 4.620 4.340 -0.000 0.000 0.267 123 L C -1.669 175.210 176.870 0.016 0.000 1.188 123 L CA -1.586 53.268 54.840 0.023 0.000 0.821 123 L CB 0.636 42.712 42.059 0.029 0.000 1.102 123 L HN 0.543 nan 8.230 nan 0.000 0.470 124 P HA 0.105 nan 4.420 nan 0.000 0.275 124 P C -0.516 176.786 177.300 0.004 0.000 1.227 124 P CA -0.366 62.738 63.100 0.008 0.000 0.781 124 P CB 0.802 32.508 31.700 0.010 0.000 0.906 128 c N 2.314 120.876 118.600 -0.062 0.000 2.593 128 c HA 0.765 5.335 4.570 -0.000 0.000 0.409 128 c C 1.402 175.422 174.090 -0.118 0.000 1.304 128 c CA 0.251 56.523 56.329 -0.095 0.000 2.007 128 c CB -0.509 41.943 42.510 -0.097 0.000 2.614 128 c HN 1.053 nan 8.230 nan 0.000 0.585 129 A N 6.387 129.106 122.820 -0.168 0.000 2.401 129 A HA 0.602 4.922 4.320 -0.000 0.000 0.259 129 A C -1.389 176.090 177.584 -0.174 0.000 1.103 129 A CA -0.687 51.252 52.037 -0.163 0.000 0.789 129 A CB -0.150 18.734 19.000 -0.193 0.000 1.035 129 A HN 0.804 nan 8.150 nan 0.000 0.491 133 G N 0.332 109.101 108.800 -0.052 0.000 2.241 133 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.244 133 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.244 133 G C 0.545 175.415 174.900 -0.049 0.000 0.998 133 G CA 0.684 45.758 45.100 -0.044 0.000 0.621 133 G HN 1.810 nan 8.290 nan 0.000 0.519 134 T N 2.036 116.551 114.554 -0.065 0.000 2.928 134 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 134 T C 0.442 175.108 174.700 -0.058 0.000 1.035 134 T CA 0.689 62.752 62.100 -0.063 0.000 1.145 134 T CB 1.240 70.056 68.868 -0.087 0.000 0.963 134 T HN 0.411 nan 8.240 nan 0.000 0.545 135 M N 3.819 123.398 119.600 -0.035 0.000 2.180 135 M HA 0.428 4.908 4.480 -0.000 0.000 0.358 135 M C -0.974 175.314 176.300 -0.020 0.000 1.233 135 M CA -0.383 54.905 55.300 -0.020 0.000 1.114 135 M CB -0.275 32.330 32.600 0.007 0.000 1.594 135 M HN 0.757 nan 8.290 nan 0.000 0.467 136 c N 1.476 120.064 118.600 -0.021 0.000 3.108 136 c HA 0.857 5.426 4.570 -0.000 0.000 0.321 136 c C -0.387 173.702 174.090 -0.002 0.000 1.357 136 c CA -0.753 55.563 56.329 -0.022 0.000 1.562 136 c CB 2.529 45.010 42.510 -0.049 0.000 2.003 136 c HN 0.832 nan 8.230 nan 0.000 0.460 137 T N 0.941 115.496 114.554 0.002 0.000 2.829 137 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 137 T C -0.859 173.833 174.700 -0.014 0.000 0.999 137 T CA -0.313 61.794 62.100 0.012 0.000 0.983 137 T CB 1.598 70.491 68.868 0.041 0.000 0.968 137 T HN 0.628 nan 8.240 nan 0.000 0.446 138 V N 3.042 122.937 119.914 -0.032 0.000 2.769 138 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 138 V C -0.843 175.211 176.094 -0.067 0.000 1.061 138 V CA -0.372 61.909 62.300 -0.032 0.000 0.931 138 V CB 2.033 33.841 31.823 -0.025 0.000 1.010 138 V HN 1.126 nan 8.190 nan 0.000 0.433 139 S N 3.570 119.222 115.700 -0.081 0.000 2.588 139 S HA 1.037 5.507 4.470 -0.000 0.000 0.275 139 S C -0.370 174.096 174.600 -0.225 0.000 1.130 139 S CA -0.176 57.907 58.200 -0.195 0.000 0.855 139 S CB 1.759 64.817 63.200 -0.237 0.000 1.116 139 S HN 1.967 nan 8.310 nan 0.000 0.472 140 G N -0.375 108.200 108.800 -0.376 0.000 2.322 140 G HA2 0.408 4.368 3.960 -0.000 0.000 0.295 140 G HA3 0.408 4.368 3.960 -0.000 0.000 0.295 140 G C -1.544 173.092 174.900 -0.440 0.000 1.369 140 G CA -0.782 44.104 45.100 -0.357 0.000 0.821 140 G HN 0.640 nan 8.290 nan 0.000 0.536 141 W N 1.235 122.457 121.300 -0.129 0.000 2.926 141 W HA 0.419 5.079 4.660 0.000 0.000 0.419 141 W C 0.940 177.391 176.519 -0.114 0.000 0.993 141 W CA -0.142 57.058 57.345 -0.240 0.000 2.025 141 W CB 0.880 29.990 29.460 -0.583 0.000 1.152 141 W HN 0.802 nan 8.180 nan 0.000 0.659 142 G N 1.056 109.947 108.800 0.152 0.000 2.535 142 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.282 142 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.282 142 G C -0.059 174.902 174.900 0.101 0.000 1.350 142 G CA -0.489 44.712 45.100 0.168 0.000 1.039 142 G HN -0.045 nan 8.290 nan 0.000 0.509 143 N N -0.584 118.174 118.700 0.097 0.000 2.357 143 N HA -0.001 4.739 4.740 -0.000 0.000 0.257 143 N C 1.475 177.014 175.510 0.049 0.000 1.250 143 N CA 0.820 53.911 53.050 0.069 0.000 0.862 143 N CB 1.001 39.530 38.487 0.070 0.000 1.066 143 N HN 0.471 nan 8.380 nan 0.000 0.468 144 T N 0.881 115.457 114.554 0.036 0.000 3.022 144 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 144 T C 0.980 175.696 174.700 0.027 0.000 1.060 144 T CA -0.196 61.918 62.100 0.024 0.000 1.013 144 T CB -0.267 68.609 68.868 0.014 0.000 0.982 144 T HN 0.610 nan 8.240 nan 0.000 0.508 148 S N 2.195 117.904 115.700 0.015 0.000 2.453 148 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 148 S C 1.750 176.359 174.600 0.015 0.000 1.005 148 S CA 1.419 59.627 58.200 0.014 0.000 0.949 148 S CB -0.300 62.907 63.200 0.012 0.000 0.774 148 S HN 0.990 nan 8.310 nan 0.000 0.510 149 T N -0.997 113.566 114.554 0.016 0.000 3.001 149 T HA 0.538 4.887 4.350 -0.000 0.000 0.251 149 T C 0.464 175.177 174.700 0.021 0.000 1.040 149 T CA 0.158 62.268 62.100 0.018 0.000 0.985 149 T CB 0.126 69.004 68.868 0.018 0.000 1.011 149 T HN 0.258 nan 8.240 nan 0.000 0.509 150 A N 1.836 124.667 122.820 0.019 0.000 2.260 150 A HA 0.568 4.887 4.320 -0.000 0.000 0.314 150 A C -0.656 176.937 177.584 0.015 0.000 1.257 150 A CA -0.607 51.440 52.037 0.018 0.000 0.871 150 A CB 0.493 19.502 19.000 0.014 0.000 1.166 150 A HN 0.251 nan 8.150 nan 0.000 0.522 151 D N 2.535 122.944 120.400 0.015 0.000 2.347 151 D HA 0.204 4.843 4.640 -0.000 0.000 0.235 151 D C 1.391 177.702 176.300 0.018 0.000 1.149 151 D CA 0.453 54.464 54.000 0.018 0.000 0.850 151 D CB 1.023 41.836 40.800 0.021 0.000 1.061 151 D HN 0.431 nan 8.370 nan 0.000 0.487 152 S N 3.243 118.961 115.700 0.029 0.000 2.507 152 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 152 S C 1.202 175.870 174.600 0.115 0.000 0.988 152 S CA 0.231 58.461 58.200 0.050 0.000 0.944 152 S CB -0.103 63.131 63.200 0.057 0.000 0.762 152 S HN 0.444 nan 8.310 nan 0.000 0.526 153 N N 1.562 120.308 118.700 0.076 0.000 2.457 153 N HA 0.097 4.837 4.740 -0.000 0.000 0.180 153 N C -0.085 175.511 175.510 0.143 0.000 1.050 153 N CA 0.637 53.729 53.050 0.069 0.000 0.906 153 N CB 0.021 38.504 38.487 -0.007 0.000 0.968 153 N HN 0.591 nan 8.380 nan 0.000 0.445 154 K N 0.863 121.304 120.400 0.068 0.000 2.159 154 K HA 0.233 4.552 4.320 -0.000 0.000 0.266 154 K C -0.491 175.976 176.600 -0.221 0.000 0.975 154 K CA -0.898 55.322 56.287 -0.112 0.000 0.865 154 K CB 1.961 34.398 32.500 -0.104 0.000 1.087 154 K HN -0.134 nan 8.250 nan 0.000 0.446 155 L N 3.539 124.460 121.223 -0.505 0.000 2.559 155 L HA -0.076 4.264 4.340 -0.000 0.000 0.274 155 L C -0.365 176.227 176.870 -0.464 0.000 1.205 155 L CA 1.016 55.378 54.840 -0.796 0.000 0.907 155 L CB 0.188 41.777 42.059 -0.782 0.000 1.153 155 L HN 0.476 nan 8.230 nan 0.000 0.490 156 Q N 4.243 123.770 119.800 -0.455 0.000 2.235 156 Q HA 0.424 4.763 4.340 -0.000 0.000 0.256 156 Q C -0.915 174.847 176.000 -0.397 0.000 0.951 156 Q CA -0.373 55.227 55.803 -0.339 0.000 0.890 156 Q CB 1.923 30.515 28.738 -0.243 0.000 1.279 156 Q HN 0.698 nan 8.270 nan 0.000 0.444 157 c N 1.889 120.161 118.600 -0.547 0.000 2.634 157 c HA 0.793 5.363 4.570 -0.000 0.000 0.313 157 c C -0.875 172.796 174.090 -0.697 0.000 1.198 157 c CA -0.595 55.371 56.329 -0.606 0.000 1.605 157 c CB 1.580 43.678 42.510 -0.686 0.000 2.196 157 c HN 0.765 nan 8.230 nan 0.000 0.486 158 L N 3.763 124.798 121.223 -0.313 0.000 2.513 158 L HA 0.558 4.898 4.340 -0.000 0.000 0.261 158 L C -1.397 175.502 176.870 0.049 0.000 0.945 158 L CA -0.070 54.715 54.840 -0.092 0.000 0.848 158 L CB 1.680 43.723 42.059 -0.026 0.000 1.334 158 L HN 0.619 nan 8.230 nan 0.000 0.407 159 N N 5.429 124.229 118.700 0.166 0.000 2.425 159 N HA 0.676 5.416 4.740 -0.000 0.000 0.268 159 N C -1.049 174.582 175.510 0.200 0.000 0.991 159 N CA -0.109 53.036 53.050 0.158 0.000 0.931 159 N CB 1.564 40.159 38.487 0.180 0.000 1.130 159 N HN 0.683 nan 8.380 nan 0.000 0.493 160 I N -0.798 119.818 120.570 0.078 0.000 2.582 160 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 160 I C -2.818 173.219 176.117 -0.133 0.000 1.066 160 I CA -2.410 58.858 61.300 -0.053 0.000 1.053 160 I CB 3.055 41.009 38.000 -0.076 0.000 1.241 160 I HN 0.164 nan 8.210 nan 0.000 0.421 161 P HA 0.404 nan 4.420 nan 0.000 0.286 161 P C -0.453 176.772 177.300 -0.125 0.000 1.261 161 P CA -0.290 62.712 63.100 -0.164 0.000 0.821 161 P CB 1.742 33.338 31.700 -0.172 0.000 1.013 162 I N 2.631 123.158 120.570 -0.073 0.000 2.588 162 I HA 0.079 4.249 4.170 -0.000 0.000 0.283 162 I C 0.915 177.023 176.117 -0.015 0.000 1.119 162 I CA -0.186 61.106 61.300 -0.013 0.000 1.419 162 I CB 0.100 38.020 38.000 -0.134 0.000 1.394 162 I HN 0.128 nan 8.210 nan 0.000 0.562 163 L N 5.174 126.422 121.223 0.042 0.000 2.399 163 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 163 L C 0.690 177.586 176.870 0.043 0.000 1.089 163 L CA -0.632 54.218 54.840 0.017 0.000 0.802 163 L CB 1.397 43.462 42.059 0.011 0.000 1.180 163 L HN 0.685 nan 8.230 nan 0.000 0.454 164 S N -0.207 115.509 115.700 0.027 0.000 2.584 164 S HA -0.048 4.422 4.470 -0.000 0.000 0.270 164 S C 0.817 175.470 174.600 0.088 0.000 1.346 164 S CA -0.220 58.013 58.200 0.055 0.000 1.018 164 S CB 0.367 63.590 63.200 0.038 0.000 0.899 164 S HN 0.583 nan 8.310 nan 0.000 0.542 165 Y N 2.287 122.604 120.300 0.028 0.000 2.256 165 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 165 Y C 2.398 178.319 175.900 0.035 0.000 1.155 165 Y CA 2.049 60.174 58.100 0.043 0.000 1.203 165 Y CB -0.817 37.664 38.460 0.036 0.000 0.980 165 Y HN 0.751 nan 8.280 nan 0.000 0.530 166 S N 0.181 115.873 115.700 -0.013 0.000 2.356 166 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 166 S C 1.579 176.095 174.600 -0.139 0.000 1.032 166 S CA 1.501 59.656 58.200 -0.076 0.000 1.005 166 S CB -0.402 62.807 63.200 0.014 0.000 0.867 166 S HN 0.548 nan 8.310 nan 0.000 0.449 167 D N 0.552 120.896 120.400 -0.092 0.000 2.117 167 D HA -0.058 4.581 4.640 -0.000 0.000 0.198 167 D C 2.125 178.347 176.300 -0.130 0.000 0.982 167 D CA 0.674 54.618 54.000 -0.094 0.000 0.828 167 D CB -0.520 40.246 40.800 -0.056 0.000 0.967 167 D HN 0.371 nan 8.370 nan 0.000 0.464 168 c N 1.255 119.774 118.600 -0.135 0.000 2.432 168 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 168 c C 2.408 176.403 174.090 -0.158 0.000 1.249 168 c CA 0.904 57.170 56.329 -0.106 0.000 1.725 168 c CB -1.208 41.271 42.510 -0.052 0.000 2.028 168 c HN 0.342 nan 8.230 nan 0.000 0.477 169 N N 0.419 118.888 118.700 -0.384 0.000 2.270 169 N HA -0.151 4.589 4.740 -0.000 0.000 0.181 169 N C 1.694 177.100 175.510 -0.173 0.000 1.016 169 N CA 1.068 53.921 53.050 -0.328 0.000 0.870 169 N CB -0.766 37.347 38.487 -0.623 0.000 0.979 169 N HN 0.693 nan 8.380 nan 0.000 0.431 170 N N 0.351 118.946 118.700 -0.176 0.000 2.166 170 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 170 N C 1.283 176.695 175.510 -0.163 0.000 1.019 170 N CA 1.030 54.003 53.050 -0.128 0.000 0.856 170 N CB 0.078 38.500 38.487 -0.108 0.000 0.993 170 N HN 0.141 nan 8.380 nan 0.000 0.426 171 S N -0.548 115.003 115.700 -0.248 0.000 2.383 171 S HA -0.085 4.384 4.470 -0.000 0.000 0.227 171 S C -0.101 174.117 174.600 -0.636 0.000 1.026 171 S CA 0.998 58.906 58.200 -0.487 0.000 0.981 171 S CB -0.085 62.718 63.200 -0.662 0.000 0.818 171 S HN 0.400 nan 8.310 nan 0.000 0.472 172 Y N 0.573 120.786 120.300 -0.146 0.000 2.662 172 Y HA 0.394 4.944 4.550 -0.000 0.000 0.358 172 Y C -2.991 172.890 175.900 -0.033 0.000 1.041 172 Y CA -3.205 54.825 58.100 -0.116 0.000 1.184 172 Y CB 0.148 38.555 38.460 -0.088 0.000 1.114 172 Y HN -0.012 nan 8.280 nan 0.000 0.650 173 P HA 0.056 nan 4.420 nan 0.000 0.260 173 P C 0.995 178.351 177.300 0.095 0.000 1.185 173 P CA 1.590 64.727 63.100 0.062 0.000 0.763 173 P CB 0.547 32.273 31.700 0.043 0.000 0.776 174 G N 3.566 112.420 108.800 0.090 0.000 2.166 174 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.260 174 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.260 174 G C 0.729 175.701 174.900 0.120 0.000 0.986 174 G CA 0.114 45.275 45.100 0.103 0.000 0.683 174 G HN 0.425 nan 8.290 nan 0.000 0.527 175 M N -0.583 119.110 119.600 0.156 0.000 2.367 175 M HA 0.388 4.868 4.480 -0.000 0.000 0.256 175 M C 0.668 177.103 176.300 0.226 0.000 1.091 175 M CA 0.238 55.640 55.300 0.169 0.000 1.049 175 M CB 0.011 32.744 32.600 0.222 0.000 1.406 175 M HN 0.121 nan 8.290 nan 0.000 0.498 176 I N 2.172 122.882 120.570 0.235 0.000 2.304 176 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 176 I C 0.993 177.282 176.117 0.288 0.000 1.018 176 I CA -0.124 61.339 61.300 0.271 0.000 1.260 176 I CB 0.615 38.748 38.000 0.222 0.000 1.390 176 I HN 0.171 nan 8.210 nan 0.000 0.475 177 T N 1.874 116.569 114.554 0.235 0.000 2.880 177 T HA 0.214 4.563 4.350 -0.000 0.000 0.279 177 T C 0.986 175.778 174.700 0.153 0.000 0.990 177 T CA -0.492 61.709 62.100 0.169 0.000 0.938 177 T CB 1.012 69.956 68.868 0.127 0.000 1.206 177 T HN 0.540 nan 8.240 nan 0.000 0.573 178 N N -0.480 118.262 118.700 0.070 0.000 2.459 178 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 178 N C 1.553 177.090 175.510 0.046 0.000 1.046 178 N CA 0.614 53.677 53.050 0.022 0.000 0.904 178 N CB -0.350 38.112 38.487 -0.043 0.000 0.964 178 N HN 0.725 nan 8.380 nan 0.000 0.444 179 A N -0.175 122.699 122.820 0.090 0.000 2.370 179 A HA 0.298 4.617 4.320 -0.000 0.000 0.238 179 A C 0.066 177.799 177.584 0.248 0.000 1.289 179 A CA 0.011 52.137 52.037 0.148 0.000 0.885 179 A CB -0.087 19.057 19.000 0.240 0.000 0.961 179 A HN 0.254 nan 8.150 nan 0.000 0.499 180 M N -0.431 119.310 119.600 0.235 0.000 2.501 180 M HA 0.662 5.141 4.480 -0.000 0.000 0.293 180 M C -1.012 175.467 176.300 0.298 0.000 1.192 180 M CA -0.723 54.707 55.300 0.215 0.000 0.886 180 M CB 2.451 35.161 32.600 0.184 0.000 1.710 180 M HN 0.358 nan 8.290 nan 0.000 0.457 181 F N -0.943 119.077 119.950 0.117 0.000 2.643 181 F HA 0.859 5.386 4.527 -0.000 0.000 0.314 181 F C -1.478 174.380 175.800 0.098 0.000 1.096 181 F CA -1.190 56.875 58.000 0.109 0.000 0.953 181 F CB 0.870 39.930 39.000 0.100 0.000 1.345 181 F HN 0.490 nan 8.300 nan 0.000 0.468 182 c N 1.949 120.702 118.600 0.256 0.000 2.366 182 c HA 0.942 5.512 4.570 -0.000 0.000 0.345 182 c C -0.035 174.222 174.090 0.278 0.000 1.209 182 c CA -0.137 56.276 56.329 0.139 0.000 2.050 182 c CB 0.686 43.239 42.510 0.071 0.000 2.359 182 c HN 1.061 nan 8.230 nan 0.000 0.527 183 A N 2.197 125.153 122.820 0.228 0.000 2.547 183 A HA 0.622 4.942 4.320 -0.000 0.000 0.279 183 A C -1.524 176.087 177.584 0.045 0.000 1.088 183 A CA -0.361 51.740 52.037 0.106 0.000 0.796 183 A CB 0.241 19.234 19.000 -0.012 0.000 1.308 183 A HN 0.774 nan 8.150 nan 0.000 0.415 184 Y N 2.670 122.993 120.300 0.038 0.000 2.350 184 Y HA 0.333 4.883 4.550 -0.000 0.000 0.340 184 Y C 1.302 177.207 175.900 0.008 0.000 1.006 184 Y CA -0.440 57.673 58.100 0.022 0.000 1.166 184 Y CB 1.268 39.742 38.460 0.023 0.000 1.168 184 Y HN 0.646 nan 8.280 nan 0.000 0.502 185 L N 2.275 123.556 121.223 0.097 0.000 2.275 185 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 185 L C 2.204 179.105 176.870 0.052 0.000 1.119 185 L CA 0.934 55.797 54.840 0.038 0.000 0.790 185 L CB -0.171 41.889 42.059 0.001 0.000 0.919 185 L HN 0.730 nan 8.230 nan 0.000 0.443 186 E N 1.112 121.366 120.200 0.089 0.000 2.347 186 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 186 E C 0.875 177.507 176.600 0.054 0.000 1.008 186 E CA 0.790 57.225 56.400 0.059 0.000 0.852 186 E CB -0.122 29.611 29.700 0.055 0.000 0.783 186 E HN 0.298 nan 8.360 nan 0.000 0.505 187 G N 1.770 110.623 108.800 0.087 0.000 3.402 187 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.686 187 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.686 187 G C -0.781 174.153 174.900 0.057 0.000 0.983 187 G CA -0.191 44.954 45.100 0.076 0.000 0.821 187 G HN 0.219 nan 8.290 nan 0.000 0.500 188 K N 0.481 120.918 120.400 0.062 0.000 7.188 188 K HA -0.013 4.307 4.320 -0.000 0.000 0.734 188 K C -0.470 176.238 176.600 0.181 0.000 2.514 188 K CA 1.502 57.849 56.287 0.100 0.000 1.818 188 K CB -0.140 32.393 32.500 0.055 0.000 2.025 188 K HN 1.069 nan 8.250 nan 0.000 0.292 189 D N -0.045 120.435 120.400 0.134 0.000 2.710 189 D HA 0.267 4.907 4.640 -0.000 0.000 0.276 189 D C -1.017 175.349 176.300 0.111 0.000 1.267 189 D CA 0.107 54.190 54.000 0.139 0.000 0.772 189 D CB 1.364 42.232 40.800 0.114 0.000 1.299 189 D HN 0.331 nan 8.370 nan 0.000 0.421 190 S N -0.358 115.419 115.700 0.128 0.000 2.645 190 S HA 0.759 5.228 4.470 -0.000 0.000 0.266 190 S C 0.116 174.757 174.600 0.068 0.000 1.258 190 S CA -0.455 57.805 58.200 0.100 0.000 0.990 190 S CB 1.487 64.775 63.200 0.147 0.000 0.967 190 S HN 0.695 nan 8.310 nan 0.000 0.556 191 c N -0.125 118.517 118.600 0.070 0.000 3.293 191 c HA 0.522 5.092 4.570 -0.000 0.000 0.362 191 c C -1.386 172.761 174.090 0.095 0.000 1.539 191 c CA -0.513 55.860 56.329 0.074 0.000 1.201 191 c CB 0.887 43.439 42.510 0.069 0.000 1.770 191 c HN 0.999 nan 8.230 nan 0.000 0.440 192 Q N 0.721 120.582 119.800 0.101 0.000 2.263 192 Q HA 0.426 4.766 4.340 -0.000 0.000 0.289 192 Q C 0.957 177.052 176.000 0.158 0.000 1.061 192 Q CA 2.136 58.014 55.803 0.126 0.000 0.927 192 Q CB 0.287 29.092 28.738 0.112 0.000 1.154 192 Q HN 1.534 nan 8.270 nan 0.000 0.378 193 G N 2.674 111.588 108.800 0.191 0.000 2.213 193 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 193 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 193 G C 0.444 175.517 174.900 0.289 0.000 0.992 193 G CA 0.123 45.380 45.100 0.262 0.000 0.632 193 G HN 0.623 nan 8.290 nan 0.000 0.511 194 D N 0.889 121.405 120.400 0.192 0.000 2.346 194 D HA 0.201 4.841 4.640 -0.000 0.000 0.206 194 D C 1.374 177.751 176.300 0.127 0.000 1.001 194 D CA 0.628 54.723 54.000 0.157 0.000 0.871 194 D CB 0.144 41.010 40.800 0.110 0.000 0.943 194 D HN 0.325 nan 8.370 nan 0.000 0.518 195 S N -0.433 115.346 115.700 0.131 0.000 2.599 195 S HA 0.229 4.699 4.470 -0.000 0.000 0.303 195 S C 1.565 176.170 174.600 0.008 0.000 1.267 195 S CA 1.039 59.310 58.200 0.118 0.000 1.055 195 S CB 0.692 64.037 63.200 0.242 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.282 111.078 108.800 -0.006 0.000 2.241 196 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.244 196 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.244 196 G C 0.460 175.382 174.900 0.036 0.000 0.998 196 G CA 0.088 45.166 45.100 -0.036 0.000 0.621 196 G HN 1.142 nan 8.290 nan 0.000 0.519 197 G N 0.932 109.776 108.800 0.073 0.000 2.651 197 G HA2 0.590 4.550 3.960 -0.000 0.000 0.260 197 G HA3 0.590 4.550 3.960 -0.000 0.000 0.260 197 G C -1.964 173.006 174.900 0.117 0.000 1.216 197 G CA -0.207 44.950 45.100 0.095 0.000 0.913 197 G HN 0.375 nan 8.290 nan 0.000 0.535 198 P HA 0.305 nan 4.420 nan 0.000 0.284 198 P C -0.807 176.541 177.300 0.079 0.000 1.253 198 P CA -0.351 62.825 63.100 0.126 0.000 0.800 198 P CB 1.838 33.660 31.700 0.203 0.000 0.961 199 V N 4.162 124.107 119.914 0.052 0.000 2.326 199 V HA 0.201 4.320 4.120 -0.000 0.000 0.281 199 V C 0.229 176.330 176.094 0.011 0.000 1.015 199 V CA -0.639 61.650 62.300 -0.019 0.000 0.823 199 V CB 1.754 33.511 31.823 -0.110 0.000 1.009 199 V HN 0.276 nan 8.190 nan 0.000 0.436 200 V N 4.215 124.126 119.914 -0.005 0.000 2.398 200 V HA 0.478 4.597 4.120 -0.000 0.000 0.286 200 V C -0.213 175.867 176.094 -0.024 0.000 1.026 200 V CA -0.343 61.939 62.300 -0.030 0.000 0.868 200 V CB 1.652 33.441 31.823 -0.056 0.000 0.982 200 V HN 0.960 nan 8.190 nan 0.000 0.443 201 c N 4.665 123.245 118.600 -0.033 0.000 2.381 201 c HA 0.467 5.037 4.570 -0.000 0.000 0.328 201 c C 0.518 174.588 174.090 -0.033 0.000 1.190 201 c CA -1.174 55.133 56.329 -0.035 0.000 1.369 201 c CB 0.473 42.947 42.510 -0.059 0.000 2.029 201 c HN 0.978 nan 8.230 nan 0.000 0.448 202 N N 1.842 120.530 118.700 -0.021 0.000 2.727 202 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 202 N C 1.014 176.513 175.510 -0.018 0.000 1.048 202 N CA 1.794 54.834 53.050 -0.016 0.000 0.714 202 N CB -1.166 37.309 38.487 -0.021 0.000 0.959 202 N HN 1.684 nan 8.380 nan 0.000 0.544 203 G N -1.260 107.528 108.800 -0.021 0.000 2.148 203 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 203 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 203 G C -0.048 174.825 174.900 -0.046 0.000 0.981 203 G CA 0.905 45.987 45.100 -0.029 0.000 0.670 203 G HN 0.613 nan 8.290 nan 0.000 0.528 210 Q N 2.187 122.023 119.800 0.060 0.000 2.373 210 Q HA 0.485 4.825 4.340 -0.000 0.000 0.210 210 Q C 0.619 176.794 176.000 0.291 0.000 0.913 210 Q CA 0.888 56.746 55.803 0.092 0.000 0.911 210 Q CB 1.523 30.244 28.738 -0.029 0.000 1.040 210 Q HN 0.761 nan 8.270 nan 0.000 0.521 211 G N -0.404 108.582 108.800 0.310 0.000 2.672 211 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 211 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 211 G C -1.546 173.483 174.900 0.215 0.000 1.375 211 G CA -0.356 44.963 45.100 0.364 0.000 0.890 211 G HN -0.077 nan 8.290 nan 0.000 0.476 212 V N 0.808 120.852 119.914 0.217 0.000 2.487 212 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 212 V C 0.334 176.563 176.094 0.225 0.000 1.028 212 V CA -0.730 61.677 62.300 0.179 0.000 0.860 212 V CB 1.661 33.554 31.823 0.117 0.000 0.991 212 V HN 0.640 nan 8.190 nan 0.000 0.427 213 V N 4.169 124.225 119.914 0.237 0.000 2.557 213 V HA 0.113 4.232 4.120 -0.000 0.000 0.301 213 V C 1.015 177.128 176.094 0.032 0.000 1.026 213 V CA 1.340 63.721 62.300 0.136 0.000 1.137 213 V CB 0.806 32.723 31.823 0.156 0.000 0.917 213 V HN 1.087 nan 8.190 nan 0.000 0.484 214 S N 4.598 120.213 115.700 -0.141 0.000 3.597 214 S HA 0.381 4.850 4.470 -0.000 0.000 0.206 214 S C -0.215 174.442 174.600 0.096 0.000 0.948 214 S CA -0.030 58.234 58.200 0.105 0.000 0.863 214 S CB 0.588 63.843 63.200 0.090 0.000 1.015 214 S HN 0.872 nan 8.310 nan 0.000 0.616 215 W N 0.432 121.586 121.300 -0.243 0.000 3.018 215 W HA 0.692 5.352 4.660 -0.001 0.000 0.352 215 W C -0.416 175.967 176.519 -0.226 0.000 1.230 215 W CA -0.524 56.694 57.345 -0.211 0.000 1.162 215 W CB 0.421 29.763 29.460 -0.197 0.000 1.483 215 W HN 0.634 nan 8.180 nan 0.000 0.584 216 G N -0.254 108.662 108.800 0.193 0.000 2.495 216 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 216 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 216 G C -2.514 172.691 174.900 0.509 0.000 1.397 216 G CA -0.801 44.334 45.100 0.059 0.000 0.790 216 G HN 0.414 nan 8.290 nan 0.000 0.486 220 c N 0.828 119.490 118.600 0.104 0.000 3.370 220 c HA 0.786 5.356 4.570 -0.000 0.000 0.190 220 c C -0.362 173.777 174.090 0.081 0.000 1.647 220 c CA -0.572 55.809 56.329 0.087 0.000 1.277 220 c CB -1.096 41.458 42.510 0.073 0.000 2.037 220 c HN 0.663 nan 8.230 nan 0.000 0.537 221 E N 0.204 120.449 120.200 0.075 0.000 2.790 221 E HA 0.089 4.439 4.350 -0.000 0.000 0.298 221 E C -3.053 173.575 176.600 0.046 0.000 1.166 221 E CA -1.019 55.420 56.400 0.064 0.000 0.924 221 E CB 0.738 30.488 29.700 0.083 0.000 1.144 221 E HN -0.008 nan 8.360 nan 0.000 0.455 222 P HA 0.031 nan 4.420 nan 0.000 0.262 222 P C 0.721 178.012 177.300 -0.015 0.000 1.182 222 P CA 1.588 64.697 63.100 0.015 0.000 0.761 222 P CB 0.314 32.022 31.700 0.014 0.000 0.795 223 G N 2.804 111.579 108.800 -0.041 0.000 2.162 223 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 223 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 223 G C 0.131 174.898 174.900 -0.221 0.000 0.976 223 G CA -0.057 44.975 45.100 -0.113 0.000 0.655 223 G HN 0.641 nan 8.290 nan 0.000 0.533 224 N N 1.403 120.016 118.700 -0.146 0.000 2.765 224 N HA 0.362 5.101 4.740 -0.000 0.000 0.277 224 N C -2.626 172.883 175.510 -0.002 0.000 1.750 224 N CA -1.214 51.730 53.050 -0.176 0.000 0.827 224 N CB 2.034 40.542 38.487 0.035 0.000 1.200 224 N HN 0.252 nan 8.380 nan 0.000 0.494 225 P HA 0.108 nan 4.420 nan 0.000 0.272 225 P C 0.458 177.781 177.300 0.038 0.000 1.240 225 P CA -0.036 63.088 63.100 0.040 0.000 0.791 225 P CB 0.781 32.490 31.700 0.015 0.000 0.978 226 G N 0.079 108.877 108.800 -0.003 0.000 2.483 226 G HA2 0.401 4.361 3.960 -0.000 0.000 0.248 226 G HA3 0.401 4.361 3.960 -0.000 0.000 0.248 226 G C -0.503 174.090 174.900 -0.511 0.000 1.248 226 G CA -0.382 44.561 45.100 -0.261 0.000 0.838 226 G HN 0.355 nan 8.290 nan 0.000 0.566 227 V N 1.527 120.844 119.914 -0.995 0.000 2.547 227 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 227 V C -0.904 174.452 176.094 -1.229 0.000 1.040 227 V CA -0.564 61.084 62.300 -1.087 0.000 0.913 227 V CB 1.210 31.974 31.823 -1.764 0.000 0.992 227 V HN 0.643 nan 8.190 nan 0.000 0.449 228 Y N 1.206 121.111 120.300 -0.657 0.000 2.477 228 Y HA 0.703 5.252 4.550 -0.000 0.000 0.347 228 Y C 0.411 176.060 175.900 -0.419 0.000 0.981 228 Y CA -0.798 56.939 58.100 -0.605 0.000 1.033 228 Y CB 1.891 39.727 38.460 -1.041 0.000 1.245 228 Y HN 0.736 nan 8.280 nan 0.000 0.455 229 A N 2.820 125.645 122.820 0.009 0.000 2.440 229 A HA 0.257 4.577 4.320 -0.000 0.000 0.251 229 A C -0.029 177.746 177.584 0.318 0.000 1.089 229 A CA -0.559 51.583 52.037 0.175 0.000 0.779 229 A CB 0.153 19.250 19.000 0.161 0.000 1.022 229 A HN 0.700 nan 8.150 nan 0.000 0.492 230 K N 3.516 124.189 120.400 0.456 0.000 2.219 230 K HA 0.318 4.637 4.320 -0.000 0.000 0.280 230 K C 0.503 177.372 176.600 0.447 0.000 1.104 230 K CA -0.366 56.241 56.287 0.533 0.000 0.925 230 K CB 0.376 33.115 32.500 0.398 0.000 1.261 230 K HN 0.483 nan 8.250 nan 0.000 0.445 231 V N 3.568 123.731 119.914 0.414 0.000 2.490 231 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 231 V C 2.263 178.523 176.094 0.277 0.000 1.061 231 V CA 1.762 64.300 62.300 0.398 0.000 1.064 231 V CB -0.837 31.145 31.823 0.265 0.000 0.670 231 V HN 1.000 nan 8.190 nan 0.000 0.461 232 c N 0.613 119.294 118.600 0.135 0.000 2.422 232 c HA -0.012 4.558 4.570 -0.000 0.000 0.286 232 c C 2.248 176.326 174.090 -0.020 0.000 1.412 232 c CA 0.452 56.809 56.329 0.046 0.000 1.786 232 c CB -1.821 40.684 42.510 -0.009 0.000 1.835 232 c HN 0.715 nan 8.230 nan 0.000 0.533 233 I N -4.252 116.234 120.570 -0.141 0.000 3.793 233 I HA 0.385 4.555 4.170 -0.000 0.000 0.315 233 I C 0.985 176.840 176.117 -0.437 0.000 1.275 233 I CA 0.348 61.451 61.300 -0.330 0.000 1.214 233 I CB -0.484 37.222 38.000 -0.491 0.000 1.018 233 I HN 0.067 nan 8.210 nan 0.000 0.439 234 F N 0.751 120.765 119.950 0.107 0.000 2.661 234 F HA 0.332 4.859 4.527 -0.000 0.000 0.306 234 F C 1.798 177.722 175.800 0.208 0.000 1.094 234 F CA -0.371 57.741 58.000 0.186 0.000 1.254 234 F CB -0.594 38.533 39.000 0.213 0.000 1.040 234 F HN 0.037 nan 8.300 nan 0.000 0.562 235 N N 0.877 119.718 118.700 0.236 0.000 2.104 235 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 235 N C 1.638 177.231 175.510 0.138 0.000 1.024 235 N CA 1.925 55.070 53.050 0.158 0.000 0.853 235 N CB -0.181 38.356 38.487 0.083 0.000 1.008 235 N HN 0.311 nan 8.380 nan 0.000 0.424 236 D N 0.083 120.575 120.400 0.153 0.000 2.084 236 D HA -0.176 4.463 4.640 -0.000 0.000 0.194 236 D C 1.843 178.241 176.300 0.164 0.000 0.990 236 D CA 1.060 55.137 54.000 0.129 0.000 0.826 236 D CB -0.354 40.524 40.800 0.129 0.000 0.971 236 D HN 0.306 nan 8.370 nan 0.000 0.453 237 W N 0.826 122.196 121.300 0.116 0.000 2.358 237 W HA -0.069 4.591 4.660 -0.001 0.000 0.303 237 W C 2.082 178.618 176.519 0.028 0.000 1.208 237 W CA 1.328 58.733 57.345 0.099 0.000 1.274 237 W CB -0.452 29.145 29.460 0.229 0.000 1.138 237 W HN 0.028 nan 8.180 nan 0.000 0.515 238 L N 0.099 121.364 121.223 0.069 0.000 1.994 238 L HA -0.252 4.087 4.340 -0.000 0.000 0.208 238 L C 2.796 179.460 176.870 -0.343 0.000 1.071 238 L CA 2.270 56.981 54.840 -0.215 0.000 0.745 238 L CB -1.541 40.540 42.059 0.036 0.000 0.892 238 L HN 0.126 nan 8.230 nan 0.000 0.431 239 T N -4.508 109.939 114.554 -0.178 0.000 2.904 239 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 239 T C 1.957 176.526 174.700 -0.218 0.000 1.059 239 T CA 1.218 63.207 62.100 -0.185 0.000 1.137 239 T CB -0.257 68.561 68.868 -0.082 0.000 0.879 239 T HN 0.177 nan 8.240 nan 0.000 0.467 240 S N 1.526 117.105 115.700 -0.202 0.000 2.368 240 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 240 S C 2.325 176.751 174.600 -0.290 0.000 1.029 240 S CA 1.486 59.575 58.200 -0.184 0.000 0.988 240 S CB -0.845 62.285 63.200 -0.117 0.000 0.838 240 S HN 0.648 nan 8.310 nan 0.000 0.462 241 T N 2.565 116.804 114.554 -0.525 0.000 2.788 241 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 241 T C 1.642 175.948 174.700 -0.657 0.000 1.044 241 T CA 0.987 62.719 62.100 -0.614 0.000 1.139 241 T CB -0.310 67.916 68.868 -1.070 0.000 0.867 241 T HN 0.322 nan 8.240 nan 0.000 0.454 242 M N 0.788 119.888 119.600 -0.834 0.000 2.632 242 M HA 0.083 4.562 4.480 -0.000 0.000 0.256 242 M C 2.416 178.549 176.300 -0.278 0.000 1.080 242 M CA 0.473 55.138 55.300 -1.057 0.000 1.084 242 M CB -0.274 31.715 32.600 -1.019 0.000 1.439 242 M HN 0.263 nan 8.290 nan 0.000 0.509 243 A N -0.401 122.317 122.820 -0.170 0.000 2.123 243 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 243 A C 1.175 178.797 177.584 0.063 0.000 1.152 243 A CA 0.653 52.678 52.037 -0.019 0.000 0.728 243 A CB -0.033 18.946 19.000 -0.035 0.000 0.814 243 A HN 0.450 nan 8.150 nan 0.000 0.464 244 S N -2.965 112.795 115.700 0.100 0.000 3.368 244 S HA -0.162 4.308 4.470 -0.000 0.000 0.632 244 S C -0.123 174.597 174.600 0.200 0.000 2.690 244 S CA 1.444 59.735 58.200 0.151 0.000 3.124 244 S CB -1.079 62.161 63.200 0.067 0.000 0.317 244 S HN 1.817 nan 8.310 nan 0.000 1.617 245 Y N 0.000 120.328 120.300 0.046 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 58.118 58.100 0.029 0.000 1.940 245 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758