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 3dza_1_A DATA FIRST_RESID 38 DATA SEQUENCE APAAAATTQV QKEAADVLQV AVQGANAXRD IQFARLALFH GQPDSAKKLT DATA SEQUENCE DDAAALLAAD DASWAKFVKT DAKAKXIADR YVIINASIAL SEDYVATPEK DATA SEQUENCE ESAIQSANEK LAKGDQKGAI DTLRLAGIGV IENQYLXPLN QTRKAVAQSQ DATA SEQUENCE ELLKAGKYYE ANLVLKGAEE GIVVDSEXLV 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.585 177.584 0.001 0.000 1.274 38 A CA 0.000 52.038 52.037 0.001 0.000 0.836 38 A CB 0.000 19.001 19.000 0.001 0.000 0.831 39 P HA 0.600 nan 4.420 nan 0.000 0.272 39 P C 0.304 177.605 177.300 0.002 0.000 1.230 39 P CA 0.018 63.119 63.100 0.002 0.000 0.788 39 P CB 0.743 32.444 31.700 0.002 0.000 0.949 40 A N 1.323 124.144 122.820 0.002 0.000 2.546 40 A HA 0.430 4.750 4.320 0.000 0.000 0.243 40 A C 0.742 178.327 177.584 0.001 0.000 1.063 40 A CA 0.116 52.154 52.037 0.002 0.000 0.757 40 A CB -0.551 18.450 19.000 0.002 0.000 0.991 40 A HN 0.818 nan 8.150 nan 0.000 0.503 41 A N 2.272 125.093 122.820 0.001 0.000 2.386 41 A HA 0.588 4.909 4.320 0.000 0.000 0.248 41 A C 0.943 178.527 177.584 0.001 0.000 1.082 41 A CA 0.126 52.163 52.037 0.001 0.000 0.789 41 A CB -0.095 18.905 19.000 0.000 0.000 1.025 41 A HN 2.276 nan 8.150 nan 0.000 0.490 42 A N 0.327 123.147 122.820 0.001 0.000 2.511 42 A HA 0.487 4.808 4.320 0.000 0.000 0.242 42 A C 0.669 178.253 177.584 -0.000 0.000 1.069 42 A CA 0.573 52.610 52.037 0.001 0.000 0.763 42 A CB -0.222 18.779 19.000 0.001 0.000 1.001 42 A HN 2.320 nan 8.150 nan 0.000 0.498 43 A N 2.692 125.511 122.820 -0.001 0.000 3.368 43 A HA 0.428 4.748 4.320 0.000 0.000 0.211 43 A C 0.899 178.481 177.584 -0.004 0.000 1.004 43 A CA 0.422 52.458 52.037 -0.002 0.000 1.059 43 A CB -0.598 18.401 19.000 -0.002 0.000 1.298 43 A HN 0.730 nan 8.150 nan 0.000 0.613 44 T N 0.000 114.552 114.554 -0.004 0.000 2.746 44 T HA -0.134 4.216 4.350 0.000 0.000 0.267 44 T C 2.100 176.793 174.700 -0.011 0.000 1.039 44 T CA 2.545 64.642 62.100 -0.006 0.000 1.142 44 T CB -0.137 68.728 68.868 -0.004 0.000 0.866 44 T HN 0.534 nan 8.240 nan 0.000 0.444 45 T N 2.037 116.584 114.554 -0.012 0.000 2.708 45 T HA -0.142 4.208 4.350 0.000 0.000 0.266 45 T C 2.065 176.754 174.700 -0.019 0.000 1.037 45 T CA 1.196 63.285 62.100 -0.019 0.000 1.146 45 T CB -0.294 68.563 68.868 -0.019 0.000 0.865 45 T HN 0.344 nan 8.240 nan 0.000 0.435 46 Q N 0.933 120.725 119.800 -0.013 0.000 2.050 46 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 46 Q C 2.407 178.402 176.000 -0.008 0.000 0.980 46 Q CA 1.414 57.210 55.803 -0.011 0.000 0.840 46 Q CB -0.493 28.240 28.738 -0.008 0.000 0.898 46 Q HN 0.403 nan 8.270 nan 0.000 0.424 47 V N 1.611 121.522 119.914 -0.006 0.000 2.295 47 V HA -0.283 3.837 4.120 0.000 0.000 0.246 47 V C 2.556 178.648 176.094 -0.004 0.000 1.049 47 V CA 2.198 64.497 62.300 -0.003 0.000 1.024 47 V CB -0.641 31.181 31.823 -0.002 0.000 0.648 47 V HN 0.419 nan 8.190 nan 0.000 0.447 48 Q N -0.345 119.449 119.800 -0.010 0.000 2.124 48 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 48 Q C 2.391 178.381 176.000 -0.017 0.000 0.977 48 Q CA 1.742 57.536 55.803 -0.015 0.000 0.850 48 Q CB -0.214 28.509 28.738 -0.024 0.000 0.901 48 Q HN 0.587 nan 8.270 nan 0.000 0.429 49 K N 1.154 121.541 120.400 -0.021 0.000 2.025 49 K HA -0.224 4.096 4.320 0.000 0.000 0.207 49 K C 1.969 178.572 176.600 0.005 0.000 1.049 49 K CA 1.474 57.748 56.287 -0.022 0.000 0.933 49 K CB -0.003 32.481 32.500 -0.027 0.000 0.714 49 K HN 0.132 nan 8.250 nan 0.000 0.438 50 E N -0.134 120.070 120.200 0.007 0.000 2.058 50 E HA -0.214 4.137 4.350 0.000 0.000 0.194 50 E C 1.772 178.388 176.600 0.026 0.000 0.997 50 E CA 1.218 57.628 56.400 0.017 0.000 0.801 50 E CB -0.136 29.570 29.700 0.010 0.000 0.746 50 E HN 0.436 nan 8.360 nan 0.000 0.450 51 A N 1.087 123.919 122.820 0.020 0.000 1.873 51 A HA -0.066 4.255 4.320 0.000 0.000 0.215 51 A C 2.400 180.009 177.584 0.040 0.000 1.186 51 A CA 1.804 53.857 52.037 0.026 0.000 0.616 51 A CB -0.829 18.182 19.000 0.017 0.000 0.823 51 A HN 0.413 nan 8.150 nan 0.000 0.442 52 A N -0.057 122.783 122.820 0.033 0.000 1.930 52 A HA -0.158 4.162 4.320 0.000 0.000 0.217 52 A C 1.739 179.402 177.584 0.130 0.000 1.175 52 A CA 1.868 53.932 52.037 0.045 0.000 0.627 52 A CB -0.605 18.382 19.000 -0.022 0.000 0.815 52 A HN 0.456 nan 8.150 nan 0.000 0.443 53 D N -0.069 120.417 120.400 0.143 0.000 2.104 53 D HA -0.154 4.486 4.640 0.000 0.000 0.194 53 D C 2.140 178.535 176.300 0.159 0.000 0.994 53 D CA 2.116 56.258 54.000 0.236 0.000 0.830 53 D CB -0.590 40.301 40.800 0.152 0.000 0.959 53 D HN 0.479 nan 8.370 nan 0.000 0.452 54 V N -1.158 118.811 119.914 0.092 0.000 3.141 54 V HA -0.025 4.095 4.120 0.000 0.000 0.265 54 V C 1.937 178.073 176.094 0.070 0.000 1.126 54 V CA 0.934 63.270 62.300 0.060 0.000 1.141 54 V CB -0.762 31.083 31.823 0.038 0.000 0.743 54 V HN 0.104 nan 8.190 nan 0.000 0.492 55 L N -0.238 121.042 121.223 0.096 0.000 2.592 55 L HA 0.158 4.498 4.340 0.000 0.000 0.227 55 L C 1.324 178.276 176.870 0.138 0.000 1.127 55 L CA 0.403 55.300 54.840 0.095 0.000 0.884 55 L CB -0.231 41.876 42.059 0.080 0.000 1.065 55 L HN 0.473 nan 8.230 nan 0.000 0.457 56 Q N -1.033 118.891 119.800 0.207 0.000 2.487 56 Q HA -0.125 4.215 4.340 0.000 0.000 0.279 56 Q C -0.285 175.970 176.000 0.426 0.000 1.228 56 Q CA 0.706 56.690 55.803 0.301 0.000 0.873 56 Q CB -2.921 25.901 28.738 0.140 0.000 1.260 56 Q HN 0.324 nan 8.270 nan 0.000 0.471 57 V N -0.662 119.452 119.914 0.333 0.000 2.487 57 V HA 0.795 4.915 4.120 0.000 0.000 0.298 57 V C 0.463 176.350 176.094 -0.344 0.000 1.028 57 V CA -0.291 62.061 62.300 0.087 0.000 0.860 57 V CB 1.989 33.843 31.823 0.051 0.000 0.991 57 V HN 0.613 nan 8.190 nan 0.000 0.427 58 A N 4.041 126.501 122.820 -0.601 0.000 2.807 58 A HA 0.380 4.700 4.320 0.000 0.000 0.307 58 A C 1.130 178.495 177.584 -0.364 0.000 1.532 58 A CA 0.025 51.489 52.037 -0.955 0.000 1.215 58 A CB 0.460 19.076 19.000 -0.640 0.000 1.127 58 A HN 0.913 nan 8.150 nan 0.000 0.543 59 V N 2.467 122.195 119.914 -0.311 0.000 2.720 59 V HA -0.273 3.848 4.120 0.000 0.000 0.256 59 V C 2.375 178.395 176.094 -0.123 0.000 1.082 59 V CA 2.782 64.987 62.300 -0.158 0.000 1.101 59 V CB -0.469 31.282 31.823 -0.119 0.000 0.693 59 V HN 1.026 nan 8.190 nan 0.000 0.479 60 Q N 0.013 119.710 119.800 -0.172 0.000 2.135 60 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 60 Q C 2.092 178.147 176.000 0.093 0.000 0.981 60 Q CA 2.310 58.058 55.803 -0.092 0.000 0.856 60 Q CB -0.677 27.910 28.738 -0.252 0.000 0.902 60 Q HN 0.662 nan 8.270 nan 0.000 0.425 61 G N -0.080 108.834 108.800 0.191 0.000 2.404 61 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 61 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 61 G C 1.470 176.392 174.900 0.036 0.000 1.174 61 G CA 0.734 45.953 45.100 0.198 0.000 0.780 61 G HN 0.508 nan 8.290 nan 0.000 0.537 62 A N 1.394 124.207 122.820 -0.011 0.000 1.908 62 A HA -0.147 4.173 4.320 0.000 0.000 0.218 62 A C 2.295 179.827 177.584 -0.086 0.000 1.181 62 A CA 2.048 54.048 52.037 -0.062 0.000 0.627 62 A CB -0.502 18.452 19.000 -0.077 0.000 0.818 62 A HN 0.355 nan 8.150 nan 0.000 0.445 63 N N 0.607 119.265 118.700 -0.070 0.000 2.120 63 N HA -0.023 4.718 4.740 0.000 0.000 0.188 63 N C 1.217 176.678 175.510 -0.083 0.000 1.024 63 N CA 1.073 54.071 53.050 -0.087 0.000 0.852 63 N CB -0.901 37.549 38.487 -0.063 0.000 1.003 63 N HN 0.539 nan 8.380 nan 0.000 0.424 67 D N 1.389 121.630 120.400 -0.265 0.000 2.116 67 D HA -0.151 4.489 4.640 0.000 0.000 0.193 67 D C 1.735 178.010 176.300 -0.042 0.000 0.998 67 D CA 1.831 55.757 54.000 -0.124 0.000 0.836 67 D CB -0.081 40.687 40.800 -0.054 0.000 0.951 67 D HN 0.355 nan 8.370 nan 0.000 0.449 68 I N 0.694 121.234 120.570 -0.050 0.000 2.163 68 I HA -0.299 3.871 4.170 0.000 0.000 0.243 68 I C 2.671 178.805 176.117 0.029 0.000 1.085 68 I CA 1.114 62.409 61.300 -0.010 0.000 1.347 68 I CB -0.279 37.707 38.000 -0.023 0.000 1.044 68 I HN 0.059 nan 8.210 nan 0.000 0.408 69 Q N 0.666 120.468 119.800 0.003 0.000 2.045 69 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 69 Q C 2.329 178.477 176.000 0.248 0.000 0.991 69 Q CA 2.053 57.904 55.803 0.080 0.000 0.851 69 Q CB -0.112 28.632 28.738 0.010 0.000 0.911 69 Q HN 0.349 nan 8.270 nan 0.000 0.418 70 F N 0.215 120.168 119.950 0.005 0.000 2.234 70 F HA -0.030 4.497 4.527 0.000 0.000 0.299 70 F C 2.441 178.243 175.800 0.003 0.000 1.087 70 F CA 0.680 58.679 58.000 -0.001 0.000 1.340 70 F CB -1.321 37.669 39.000 -0.017 0.000 1.031 70 F HN 0.213 nan 8.300 nan 0.000 0.500 71 A N 0.460 123.394 122.820 0.190 0.000 1.877 71 A HA -0.212 4.108 4.320 0.000 0.000 0.216 71 A C 2.424 180.052 177.584 0.073 0.000 1.186 71 A CA 1.581 53.675 52.037 0.094 0.000 0.620 71 A CB -0.664 18.369 19.000 0.055 0.000 0.822 71 A HN 0.296 nan 8.150 nan 0.000 0.443 72 R N -1.271 119.292 120.500 0.104 0.000 2.081 72 R HA -0.099 4.241 4.340 0.000 0.000 0.235 72 R C 2.090 178.525 176.300 0.225 0.000 1.131 72 R CA 1.338 57.514 56.100 0.128 0.000 0.960 72 R CB -0.613 29.788 30.300 0.168 0.000 0.856 72 R HN 0.447 nan 8.270 nan 0.000 0.436 73 L N 0.921 122.281 121.223 0.229 0.000 2.012 73 L HA -0.169 4.171 4.340 0.000 0.000 0.210 73 L C 2.347 179.384 176.870 0.279 0.000 1.073 73 L CA 2.046 57.046 54.840 0.267 0.000 0.748 73 L CB -0.729 41.405 42.059 0.125 0.000 0.891 73 L HN 0.170 nan 8.230 nan 0.000 0.431 74 A N -0.867 122.016 122.820 0.105 0.000 1.902 74 A HA -0.192 4.128 4.320 0.000 0.000 0.217 74 A C 2.283 179.879 177.584 0.021 0.000 1.181 74 A CA 1.917 53.976 52.037 0.036 0.000 0.623 74 A CB -0.884 18.107 19.000 -0.016 0.000 0.818 74 A HN 0.481 nan 8.150 nan 0.000 0.443 75 L N -2.076 119.106 121.223 -0.069 0.000 2.013 75 L HA -0.200 4.140 4.340 0.000 0.000 0.212 75 L C 2.146 178.856 176.870 -0.267 0.000 1.073 75 L CA 1.410 56.088 54.840 -0.271 0.000 0.753 75 L CB -0.524 41.285 42.059 -0.417 0.000 0.890 75 L HN 0.398 nan 8.230 nan 0.000 0.432 76 F N -1.513 118.468 119.950 0.053 0.000 2.811 76 F HA -0.041 4.486 4.527 0.001 0.000 0.301 76 F C 1.636 177.361 175.800 -0.126 0.000 1.151 76 F CA 0.492 58.488 58.000 -0.006 0.000 1.412 76 F CB -0.510 38.488 39.000 -0.004 0.000 1.113 76 F HN 0.113 nan 8.300 nan 0.000 0.579 77 H N -0.987 118.133 119.070 0.083 0.000 2.520 77 H HA 0.354 4.910 4.556 0.000 0.000 0.284 77 H C 1.695 177.010 175.328 -0.023 0.000 1.037 77 H CA 0.049 56.114 56.048 0.028 0.000 1.168 77 H CB -0.075 29.687 29.762 0.000 0.000 1.497 77 H HN 0.121 nan 8.280 nan 0.000 0.547 78 G N 1.310 110.115 108.800 0.008 0.000 2.246 78 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 78 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 78 G C 0.038 174.888 174.900 -0.084 0.000 1.055 78 G CA -0.052 45.008 45.100 -0.065 0.000 0.851 78 G HN 0.523 nan 8.290 nan 0.000 0.500 79 Q N -0.556 119.187 119.800 -0.095 0.000 2.851 79 Q HA 0.222 4.562 4.340 0.000 0.000 0.331 79 Q C -1.415 174.496 176.000 -0.149 0.000 0.979 79 Q CA -1.662 54.086 55.803 -0.093 0.000 0.955 79 Q CB 1.650 30.362 28.738 -0.045 0.000 1.298 79 Q HN 0.359 nan 8.270 nan 0.000 0.432 80 P HA -0.228 nan 4.420 nan 0.000 0.218 80 P C 0.691 177.935 177.300 -0.094 0.000 1.149 80 P CA 1.389 64.320 63.100 -0.281 0.000 0.817 80 P CB 0.286 31.715 31.700 -0.451 0.000 0.785 81 D N 0.145 120.508 120.400 -0.061 0.000 2.097 81 D HA -0.124 4.516 4.640 0.000 0.000 0.195 81 D C 1.773 178.063 176.300 -0.017 0.000 0.989 81 D CA 1.243 55.230 54.000 -0.021 0.000 0.827 81 D CB -1.102 39.687 40.800 -0.018 0.000 0.966 81 D HN 0.085 nan 8.370 nan 0.000 0.456 82 S N 0.881 116.564 115.700 -0.029 0.000 2.370 82 S HA -0.079 4.391 4.470 0.000 0.000 0.226 82 S C 2.278 176.876 174.600 -0.003 0.000 1.033 82 S CA 1.401 59.591 58.200 -0.016 0.000 1.011 82 S CB -0.506 62.675 63.200 -0.031 0.000 0.852 82 S HN 0.572 nan 8.310 nan 0.000 0.457 83 A N 1.653 124.461 122.820 -0.020 0.000 1.908 83 A HA -0.203 4.117 4.320 0.000 0.000 0.218 83 A C 2.034 179.628 177.584 0.016 0.000 1.181 83 A CA 1.997 54.031 52.037 -0.004 0.000 0.627 83 A CB -0.568 18.408 19.000 -0.039 0.000 0.818 83 A HN 0.497 nan 8.150 nan 0.000 0.445 84 K N -0.143 120.268 120.400 0.018 0.000 2.026 84 K HA -0.178 4.143 4.320 0.000 0.000 0.208 84 K C 2.034 178.648 176.600 0.023 0.000 1.048 84 K CA 1.753 58.057 56.287 0.029 0.000 0.929 84 K CB -0.201 32.319 32.500 0.034 0.000 0.713 84 K HN 0.459 nan 8.250 nan 0.000 0.439 85 K N 0.485 120.896 120.400 0.020 0.000 2.057 85 K HA -0.125 4.195 4.320 0.000 0.000 0.207 85 K C 2.186 178.802 176.600 0.027 0.000 1.049 85 K CA 1.405 57.705 56.287 0.021 0.000 0.931 85 K CB -0.117 32.394 32.500 0.018 0.000 0.714 85 K HN 0.144 nan 8.250 nan 0.000 0.440 86 L N 0.669 121.913 121.223 0.035 0.000 2.056 86 L HA -0.174 4.167 4.340 0.000 0.000 0.207 86 L C 2.724 179.611 176.870 0.028 0.000 1.078 86 L CA 1.641 56.508 54.840 0.045 0.000 0.749 86 L CB -0.864 41.241 42.059 0.076 0.000 0.901 86 L HN 0.369 nan 8.230 nan 0.000 0.433 87 T N -4.118 110.451 114.554 0.025 0.000 2.821 87 T HA -0.157 4.194 4.350 0.000 0.000 0.267 87 T C 1.493 176.202 174.700 0.014 0.000 1.046 87 T CA 1.215 63.325 62.100 0.016 0.000 1.139 87 T CB -0.379 68.498 68.868 0.016 0.000 0.871 87 T HN 0.170 nan 8.240 nan 0.000 0.454 88 D N 1.465 121.875 120.400 0.017 0.000 2.144 88 D HA -0.053 4.587 4.640 0.000 0.000 0.199 88 D C 1.884 178.195 176.300 0.017 0.000 0.984 88 D CA 1.257 55.267 54.000 0.016 0.000 0.834 88 D CB -0.629 40.181 40.800 0.017 0.000 0.955 88 D HN 0.490 nan 8.370 nan 0.000 0.465 89 D N 0.023 120.434 120.400 0.017 0.000 2.117 89 D HA -0.068 4.573 4.640 0.000 0.000 0.198 89 D C 1.977 178.288 176.300 0.018 0.000 0.982 89 D CA 1.479 55.489 54.000 0.017 0.000 0.828 89 D CB -0.001 40.808 40.800 0.015 0.000 0.967 89 D HN 0.086 nan 8.370 nan 0.000 0.464 90 A N 0.605 123.432 122.820 0.012 0.000 1.883 90 A HA -0.083 4.238 4.320 0.000 0.000 0.217 90 A C 2.378 179.975 177.584 0.022 0.000 1.186 90 A CA 2.389 54.432 52.037 0.010 0.000 0.624 90 A CB -1.215 17.782 19.000 -0.005 0.000 0.822 90 A HN 0.324 nan 8.150 nan 0.000 0.444 91 A N -0.230 122.600 122.820 0.017 0.000 1.908 91 A HA 0.103 4.423 4.320 0.000 0.000 0.218 91 A C 2.529 180.137 177.584 0.040 0.000 1.181 91 A CA 2.362 54.411 52.037 0.020 0.000 0.627 91 A CB -1.081 17.927 19.000 0.013 0.000 0.818 91 A HN 1.143 nan 8.150 nan 0.000 0.445 92 A N -0.412 122.431 122.820 0.039 0.000 1.902 92 A HA -0.026 4.295 4.320 0.000 0.000 0.217 92 A C 2.190 179.816 177.584 0.071 0.000 1.181 92 A CA 1.493 53.557 52.037 0.045 0.000 0.623 92 A CB -0.573 18.445 19.000 0.029 0.000 0.818 92 A HN 0.478 nan 8.150 nan 0.000 0.443 93 L N -0.792 120.479 121.223 0.080 0.000 2.056 93 L HA -0.142 4.198 4.340 0.000 0.000 0.207 93 L C 2.472 179.512 176.870 0.284 0.000 1.078 93 L CA 1.026 55.940 54.840 0.124 0.000 0.749 93 L CB -0.494 41.625 42.059 0.099 0.000 0.901 93 L HN 0.359 nan 8.230 nan 0.000 0.433 94 L N -0.419 120.943 121.223 0.232 0.000 2.201 94 L HA -0.104 4.236 4.340 0.000 0.000 0.212 94 L C 2.625 179.651 176.870 0.260 0.000 1.105 94 L CA 0.694 55.675 54.840 0.235 0.000 0.775 94 L CB -0.591 41.473 42.059 0.008 0.000 0.913 94 L HN 0.209 nan 8.230 nan 0.000 0.440 95 A N 0.387 123.318 122.820 0.186 0.000 2.209 95 A HA 0.201 4.521 4.320 0.000 0.000 0.212 95 A C 1.413 179.116 177.584 0.199 0.000 1.158 95 A CA 0.530 52.659 52.037 0.153 0.000 0.742 95 A CB -0.567 18.485 19.000 0.086 0.000 0.790 95 A HN 0.299 nan 8.150 nan 0.000 0.472 96 A N 1.522 124.499 122.820 0.262 0.000 2.587 96 A HA 0.319 4.639 4.320 0.000 0.000 0.233 96 A C 0.251 177.991 177.584 0.260 0.000 1.049 96 A CA 0.243 52.374 52.037 0.157 0.000 0.754 96 A CB -0.241 18.715 19.000 -0.073 0.000 0.977 96 A HN 0.672 nan 8.150 nan 0.000 0.509 97 D N 1.582 122.058 120.400 0.127 0.000 2.368 97 D HA 0.132 4.772 4.640 0.000 0.000 0.240 97 D C 0.219 176.681 176.300 0.271 0.000 1.169 97 D CA -0.147 53.951 54.000 0.163 0.000 0.906 97 D CB 0.441 41.291 40.800 0.083 0.000 1.187 97 D HN 0.421 nan 8.370 nan 0.000 0.435 98 D N 0.877 121.423 120.400 0.244 0.000 2.123 98 D HA -0.183 4.457 4.640 0.000 0.000 0.196 98 D C 2.071 178.504 176.300 0.222 0.000 0.992 98 D CA 2.123 56.284 54.000 0.268 0.000 0.833 98 D CB -0.666 40.218 40.800 0.140 0.000 0.954 98 D HN 0.594 nan 8.370 nan 0.000 0.455 99 A N 0.827 123.724 122.820 0.127 0.000 1.917 99 A HA -0.237 4.083 4.320 0.000 0.000 0.219 99 A C 2.330 179.952 177.584 0.063 0.000 1.182 99 A CA 2.715 54.798 52.037 0.077 0.000 0.633 99 A CB -0.775 18.249 19.000 0.040 0.000 0.819 99 A HN 0.366 nan 8.150 nan 0.000 0.448 100 S N -1.981 113.742 115.700 0.038 0.000 2.406 100 S HA -0.181 4.289 4.470 0.000 0.000 0.228 100 S C 1.696 176.289 174.600 -0.011 0.000 1.020 100 S CA 1.093 59.261 58.200 -0.053 0.000 0.965 100 S CB -0.779 62.319 63.200 -0.170 0.000 0.798 100 S HN 0.716 nan 8.310 nan 0.000 0.488 101 W N 1.872 123.257 121.300 0.141 0.000 2.584 101 W HA 0.389 5.049 4.660 0.000 0.000 0.264 101 W C 2.810 179.440 176.519 0.184 0.000 1.264 101 W CA 0.174 57.648 57.345 0.215 0.000 1.306 101 W CB -0.338 29.192 29.460 0.118 0.000 1.110 101 W HN 0.416 nan 8.180 nan 0.000 0.606 102 A N 1.769 124.751 122.820 0.270 0.000 1.908 102 A HA -0.281 4.039 4.320 0.000 0.000 0.218 102 A C 1.968 179.580 177.584 0.047 0.000 1.181 102 A CA 2.207 54.330 52.037 0.144 0.000 0.627 102 A CB -0.849 18.198 19.000 0.079 0.000 0.818 102 A HN 0.478 nan 8.150 nan 0.000 0.445 103 K N -1.796 118.535 120.400 -0.114 0.000 2.442 103 K HA 0.006 4.326 4.320 0.000 0.000 0.198 103 K C 0.630 177.001 176.600 -0.382 0.000 1.042 103 K CA 1.281 57.376 56.287 -0.320 0.000 0.958 103 K CB -0.322 31.859 32.500 -0.531 0.000 0.766 103 K HN 0.391 nan 8.250 nan 0.000 0.474 104 F N 1.189 121.202 119.950 0.106 0.000 2.695 104 F HA 0.210 4.737 4.527 0.000 0.000 0.303 104 F C 0.303 176.185 175.800 0.137 0.000 1.091 104 F CA -0.783 57.291 58.000 0.125 0.000 1.300 104 F CB 0.445 39.546 39.000 0.168 0.000 1.071 104 F HN -0.276 nan 8.300 nan 0.000 0.578 105 V N 1.792 121.861 119.914 0.258 0.000 2.572 105 V HA -0.045 4.075 4.120 0.000 0.000 0.291 105 V C 0.602 176.780 176.094 0.140 0.000 1.039 105 V CA -0.633 61.781 62.300 0.190 0.000 1.055 105 V CB 0.912 32.823 31.823 0.148 0.000 0.969 105 V HN 0.114 nan 8.190 nan 0.000 0.482 106 K N 3.538 124.023 120.400 0.141 0.000 2.183 106 K HA 0.116 4.436 4.320 0.000 0.000 0.272 106 K C 1.352 177.999 176.600 0.078 0.000 1.113 106 K CA 0.158 56.503 56.287 0.097 0.000 0.949 106 K CB 0.341 32.894 32.500 0.087 0.000 1.365 106 K HN 0.949 nan 8.250 nan 0.000 0.420 107 T N -0.357 114.232 114.554 0.059 0.000 2.951 107 T HA -0.128 4.222 4.350 0.000 0.000 0.268 107 T C 0.968 175.687 174.700 0.032 0.000 1.073 107 T CA 1.045 63.175 62.100 0.050 0.000 1.134 107 T CB -0.120 68.771 68.868 0.037 0.000 0.884 107 T HN 0.645 nan 8.240 nan 0.000 0.479 108 D N 1.668 122.080 120.400 0.020 0.000 2.370 108 D HA 0.346 4.987 4.640 0.000 0.000 0.230 108 D C 0.447 176.738 176.300 -0.016 0.000 1.143 108 D CA -0.466 53.535 54.000 0.002 0.000 0.834 108 D CB -0.589 40.211 40.800 -0.000 0.000 0.944 108 D HN 0.558 nan 8.370 nan 0.000 0.504 109 A N 1.498 124.306 122.820 -0.019 0.000 2.545 109 A HA 0.126 4.446 4.320 0.000 0.000 0.253 109 A C 1.472 178.996 177.584 -0.100 0.000 1.074 109 A CA -0.107 51.886 52.037 -0.074 0.000 0.760 109 A CB 0.189 19.126 19.000 -0.104 0.000 1.005 109 A HN 0.423 nan 8.150 nan 0.000 0.506 110 K N 2.335 122.672 120.400 -0.104 0.000 2.334 110 K HA 0.347 4.668 4.320 0.000 0.000 0.195 110 K C 0.525 177.055 176.600 -0.116 0.000 1.045 110 K CA 0.889 57.122 56.287 -0.090 0.000 1.004 110 K CB 0.334 32.796 32.500 -0.063 0.000 0.837 110 K HN 0.596 nan 8.250 nan 0.000 0.510 111 A N 2.199 124.920 122.820 -0.164 0.000 2.322 111 A HA 0.402 4.722 4.320 0.000 0.000 0.327 111 A C -0.860 176.542 177.584 -0.304 0.000 1.394 111 A CA -0.713 51.221 52.037 -0.173 0.000 0.921 111 A CB 0.391 19.309 19.000 -0.137 0.000 1.153 111 A HN 0.195 nan 8.150 nan 0.000 0.523 115 A N 2.273 125.145 122.820 0.086 0.000 2.438 115 A HA 0.652 4.972 4.320 0.000 0.000 0.280 115 A C -0.520 177.103 177.584 0.065 0.000 1.160 115 A CA 0.539 52.626 52.037 0.082 0.000 0.821 115 A CB -0.332 18.694 19.000 0.043 0.000 1.101 115 A HN 0.748 nan 8.150 nan 0.000 0.515 116 D N 0.815 121.278 120.400 0.105 0.000 2.671 116 D HA 0.248 4.889 4.640 0.000 0.000 0.273 116 D C -0.883 175.450 176.300 0.056 0.000 1.264 116 D CA -0.634 53.364 54.000 -0.003 0.000 0.788 116 D CB 1.175 41.861 40.800 -0.189 0.000 1.324 116 D HN 0.364 nan 8.370 nan 0.000 0.424 117 R N 1.640 122.116 120.500 -0.040 0.000 2.210 117 R HA 0.227 4.567 4.340 0.000 0.000 0.338 117 R C -0.800 175.460 176.300 -0.067 0.000 1.062 117 R CA -0.199 55.905 56.100 0.006 0.000 0.902 117 R CB -0.352 29.935 30.300 -0.022 0.000 1.050 117 R HN 0.309 nan 8.270 nan 0.000 0.461 118 Y N 1.627 121.922 120.300 -0.008 0.000 2.350 118 Y HA 0.156 4.706 4.550 0.000 0.000 0.340 118 Y C 0.593 176.512 175.900 0.031 0.000 1.006 118 Y CA -0.335 57.762 58.100 -0.005 0.000 1.166 118 Y CB 1.329 39.789 38.460 0.001 0.000 1.168 118 Y HN 0.166 nan 8.280 nan 0.000 0.502 119 V N 5.798 125.777 119.914 0.108 0.000 2.439 119 V HA 0.240 4.360 4.120 0.000 0.000 0.282 119 V C 0.294 176.497 176.094 0.182 0.000 1.039 119 V CA -0.970 61.428 62.300 0.165 0.000 0.913 119 V CB 1.309 33.201 31.823 0.114 0.000 0.983 119 V HN 0.570 nan 8.190 nan 0.000 0.460 120 I N 6.220 126.919 120.570 0.216 0.000 2.389 120 I HA 0.106 4.277 4.170 0.000 0.000 0.295 120 I C 1.213 177.419 176.117 0.148 0.000 1.117 120 I CA 0.340 61.749 61.300 0.182 0.000 1.317 120 I CB 0.273 38.383 38.000 0.184 0.000 1.431 120 I HN 0.712 nan 8.210 nan 0.000 0.521 121 I N 2.122 122.769 120.570 0.129 0.000 3.941 121 I HA 0.343 4.513 4.170 0.000 0.000 0.321 121 I C 0.463 176.614 176.117 0.056 0.000 1.284 121 I CA 0.295 61.640 61.300 0.074 0.000 1.226 121 I CB 0.155 38.197 38.000 0.070 0.000 1.045 121 I HN 0.466 nan 8.210 nan 0.000 0.420 122 N N 1.100 119.880 118.700 0.132 0.000 2.710 122 N HA 0.756 5.496 4.740 0.000 0.000 0.257 122 N C -1.917 173.766 175.510 0.287 0.000 1.327 122 N CA 0.028 53.157 53.050 0.133 0.000 0.861 122 N CB 2.647 41.135 38.487 0.002 0.000 1.532 122 N HN 0.310 nan 8.380 nan 0.000 0.499 123 A N 0.276 123.235 122.820 0.231 0.000 2.605 123 A HA 0.765 5.085 4.320 0.000 0.000 0.294 123 A C -1.230 176.464 177.584 0.183 0.000 1.062 123 A CA -0.266 51.911 52.037 0.234 0.000 0.682 123 A CB 0.849 19.929 19.000 0.133 0.000 1.278 123 A HN 1.017 nan 8.150 nan 0.000 0.410 124 S N 0.556 116.364 115.700 0.179 0.000 2.596 124 S HA 0.758 5.228 4.470 0.000 0.000 0.270 124 S C -0.965 173.689 174.600 0.090 0.000 1.155 124 S CA -0.770 57.508 58.200 0.129 0.000 0.827 124 S CB 1.026 64.321 63.200 0.159 0.000 1.130 124 S HN 0.785 nan 8.310 nan 0.000 0.467 125 I N 1.861 122.472 120.570 0.069 0.000 2.395 125 I HA 0.493 4.663 4.170 0.000 0.000 0.289 125 I C 0.664 176.812 176.117 0.052 0.000 1.023 125 I CA -0.283 61.049 61.300 0.052 0.000 1.350 125 I CB 0.745 38.772 38.000 0.045 0.000 1.409 125 I HN 0.958 nan 8.210 nan 0.000 0.507 126 A N 8.093 130.937 122.820 0.040 0.000 2.276 126 A HA 0.729 5.050 4.320 0.000 0.000 0.316 126 A C -0.744 176.859 177.584 0.030 0.000 1.229 126 A CA -0.501 51.558 52.037 0.037 0.000 0.851 126 A CB 1.025 20.039 19.000 0.024 0.000 1.165 126 A HN 0.741 nan 8.150 nan 0.000 0.513 127 L N 2.486 123.732 121.223 0.039 0.000 2.436 127 L HA 0.768 5.108 4.340 0.000 0.000 0.268 127 L C -0.557 176.331 176.870 0.030 0.000 0.974 127 L CA -0.156 54.702 54.840 0.030 0.000 0.826 127 L CB 2.160 44.245 42.059 0.043 0.000 1.291 127 L HN 0.648 nan 8.230 nan 0.000 0.406 128 S N 3.399 119.091 115.700 -0.013 0.000 2.614 128 S HA 0.707 5.178 4.470 0.000 0.000 0.288 128 S C -1.161 173.357 174.600 -0.137 0.000 1.137 128 S CA -0.364 57.811 58.200 -0.041 0.000 0.992 128 S CB 1.258 64.448 63.200 -0.017 0.000 1.026 128 S HN 0.842 nan 8.310 nan 0.000 0.486 129 E N 2.415 122.436 120.200 -0.298 0.000 2.454 129 E HA 0.465 4.815 4.350 0.000 0.000 0.279 129 E C -0.816 175.476 176.600 -0.513 0.000 1.029 129 E CA -0.818 55.342 56.400 -0.400 0.000 0.831 129 E CB 0.366 29.788 29.700 -0.463 0.000 1.405 129 E HN 0.358 nan 8.360 nan 0.000 0.463 130 D N -0.607 119.588 120.400 -0.343 0.000 2.350 130 D HA -0.022 4.618 4.640 0.000 0.000 0.213 130 D C -0.137 176.151 176.300 -0.020 0.000 1.031 130 D CA 0.027 53.946 54.000 -0.136 0.000 0.861 130 D CB -0.471 40.301 40.800 -0.046 0.000 0.926 130 D HN 0.564 nan 8.370 nan 0.000 0.520 131 Y N -1.540 118.763 120.300 0.005 0.000 4.798 131 Y HA -0.227 4.323 4.550 0.000 0.000 0.237 131 Y C -0.169 175.734 175.900 0.004 0.000 1.017 131 Y CA 0.400 58.503 58.100 0.005 0.000 2.010 131 Y CB -2.121 36.342 38.460 0.005 0.000 1.582 131 Y HN 0.000 nan 8.280 nan 0.000 0.621 132 V N 0.748 120.702 119.914 0.066 0.000 2.383 132 V HA 0.706 4.826 4.120 0.000 0.000 0.275 132 V C 0.697 176.805 176.094 0.022 0.000 1.036 132 V CA -0.615 61.713 62.300 0.047 0.000 0.889 132 V CB 1.332 33.173 31.823 0.029 0.000 0.985 132 V HN 0.341 nan 8.190 nan 0.000 0.459 133 A N 4.668 127.506 122.820 0.029 0.000 2.440 133 A HA 0.664 4.984 4.320 0.000 0.000 0.251 133 A C 0.553 178.143 177.584 0.009 0.000 1.089 133 A CA 0.213 52.261 52.037 0.017 0.000 0.779 133 A CB 0.231 19.244 19.000 0.023 0.000 1.022 133 A HN 1.024 nan 8.150 nan 0.000 0.492 134 T N -0.281 114.274 114.554 0.002 0.000 2.896 134 T HA 0.646 4.996 4.350 0.000 0.000 0.297 134 T C -2.500 172.200 174.700 -0.000 0.000 1.108 134 T CA -1.587 60.513 62.100 0.001 0.000 1.004 134 T CB 1.802 70.668 68.868 -0.004 0.000 1.159 134 T HN 0.199 nan 8.240 nan 0.000 0.499 135 P HA -0.061 nan 4.420 nan 0.000 0.215 135 P C 1.080 178.379 177.300 -0.002 0.000 1.153 135 P CA 1.207 64.307 63.100 0.000 0.000 0.853 135 P CB 0.087 31.788 31.700 0.000 0.000 0.788 136 E N -0.045 120.153 120.200 -0.004 0.000 2.077 136 E HA -0.177 4.173 4.350 0.000 0.000 0.193 136 E C 2.027 178.622 176.600 -0.009 0.000 0.989 136 E CA 1.215 57.611 56.400 -0.006 0.000 0.800 136 E CB -0.690 29.005 29.700 -0.008 0.000 0.746 136 E HN 0.271 nan 8.360 nan 0.000 0.452 137 K N 0.737 121.130 120.400 -0.011 0.000 2.057 137 K HA -0.169 4.151 4.320 0.000 0.000 0.206 137 K C 1.846 178.440 176.600 -0.009 0.000 1.050 137 K CA 1.333 57.612 56.287 -0.015 0.000 0.935 137 K CB 0.050 32.537 32.500 -0.021 0.000 0.715 137 K HN 0.097 nan 8.250 nan 0.000 0.439 138 E N -0.004 120.194 120.200 -0.004 0.000 2.058 138 E HA -0.157 4.193 4.350 0.000 0.000 0.194 138 E C 2.082 178.681 176.600 -0.000 0.000 0.997 138 E CA 1.632 58.032 56.400 0.000 0.000 0.801 138 E CB -0.010 29.692 29.700 0.003 0.000 0.746 138 E HN 0.189 nan 8.360 nan 0.000 0.450 139 S N 0.526 116.226 115.700 -0.002 0.000 2.368 139 S HA -0.173 4.297 4.470 0.000 0.000 0.225 139 S C 2.093 176.691 174.600 -0.003 0.000 1.030 139 S CA 0.986 59.185 58.200 -0.002 0.000 0.999 139 S CB -0.219 62.980 63.200 -0.002 0.000 0.844 139 S HN 0.397 nan 8.310 nan 0.000 0.459 140 A N 1.314 124.131 122.820 -0.005 0.000 1.902 140 A HA -0.021 4.299 4.320 0.000 0.000 0.217 140 A C 2.063 179.643 177.584 -0.006 0.000 1.181 140 A CA 1.132 53.165 52.037 -0.007 0.000 0.623 140 A CB -0.672 18.321 19.000 -0.011 0.000 0.818 140 A HN 0.482 nan 8.150 nan 0.000 0.443 141 I N -0.729 119.838 120.570 -0.005 0.000 2.226 141 I HA -0.300 3.870 4.170 0.000 0.000 0.245 141 I C 2.812 178.929 176.117 0.001 0.000 1.100 141 I CA 1.779 63.078 61.300 -0.002 0.000 1.374 141 I CB -0.299 37.701 38.000 -0.001 0.000 1.057 141 I HN 0.520 nan 8.210 nan 0.000 0.413 142 Q N 0.222 120.023 119.800 0.001 0.000 2.050 142 Q HA -0.234 4.107 4.340 0.000 0.000 0.202 142 Q C 2.373 178.374 176.000 0.002 0.000 0.980 142 Q CA 2.110 57.914 55.803 0.003 0.000 0.840 142 Q CB -0.051 28.689 28.738 0.003 0.000 0.898 142 Q HN 0.374 nan 8.270 nan 0.000 0.424 143 S N -0.364 115.337 115.700 0.000 0.000 2.359 143 S HA -0.204 4.266 4.470 0.000 0.000 0.224 143 S C 1.934 176.534 174.600 0.000 0.000 1.035 143 S CA 1.351 59.551 58.200 0.000 0.000 1.018 143 S CB -0.419 62.780 63.200 -0.001 0.000 0.876 143 S HN 0.554 nan 8.310 nan 0.000 0.448 144 A N 2.087 124.907 122.820 -0.000 0.000 1.883 144 A HA -0.152 4.168 4.320 0.000 0.000 0.217 144 A C 2.012 179.597 177.584 0.003 0.000 1.186 144 A CA 1.921 53.958 52.037 0.000 0.000 0.624 144 A CB -1.016 17.983 19.000 -0.001 0.000 0.822 144 A HN 0.616 nan 8.150 nan 0.000 0.444 145 N N 0.064 118.767 118.700 0.004 0.000 2.104 145 N HA -0.169 4.571 4.740 0.000 0.000 0.190 145 N C 1.639 177.152 175.510 0.005 0.000 1.024 145 N CA 1.792 54.845 53.050 0.005 0.000 0.853 145 N CB -0.477 38.013 38.487 0.006 0.000 1.008 145 N HN 0.700 nan 8.380 nan 0.000 0.424 146 E N 0.667 120.869 120.200 0.004 0.000 2.106 146 E HA -0.090 4.260 4.350 0.000 0.000 0.192 146 E C 1.844 178.446 176.600 0.003 0.000 0.984 146 E CA 0.897 57.299 56.400 0.003 0.000 0.806 146 E CB 0.047 29.749 29.700 0.003 0.000 0.750 146 E HN 0.377 nan 8.360 nan 0.000 0.458 147 K N 0.541 120.943 120.400 0.003 0.000 2.025 147 K HA -0.089 4.231 4.320 0.000 0.000 0.207 147 K C 2.179 178.781 176.600 0.004 0.000 1.049 147 K CA 0.911 57.199 56.287 0.003 0.000 0.933 147 K CB -0.111 32.390 32.500 0.002 0.000 0.714 147 K HN 0.098 nan 8.250 nan 0.000 0.438 148 L N 0.662 121.888 121.223 0.005 0.000 2.083 148 L HA -0.164 4.176 4.340 0.000 0.000 0.209 148 L C 2.566 179.440 176.870 0.007 0.000 1.083 148 L CA 0.926 55.770 54.840 0.007 0.000 0.752 148 L CB -0.612 41.452 42.059 0.008 0.000 0.899 148 L HN 0.208 nan 8.230 nan 0.000 0.433 149 A N 1.223 124.047 122.820 0.006 0.000 1.978 149 A HA -0.227 4.093 4.320 0.000 0.000 0.220 149 A C 2.115 179.702 177.584 0.005 0.000 1.170 149 A CA 2.053 54.094 52.037 0.006 0.000 0.636 149 A CB -0.422 18.581 19.000 0.005 0.000 0.810 149 A HN 0.588 nan 8.150 nan 0.000 0.448 150 K N -1.842 118.560 120.400 0.004 0.000 2.397 150 K HA 0.410 4.730 4.320 0.000 0.000 0.202 150 K C 0.836 177.438 176.600 0.004 0.000 1.022 150 K CA 0.526 56.815 56.287 0.004 0.000 1.141 150 K CB -0.251 32.251 32.500 0.003 0.000 0.857 150 K HN 0.757 nan 8.250 nan 0.000 0.514 151 G N 2.122 110.925 108.800 0.005 0.000 2.155 151 G HA2 -0.283 3.678 3.960 0.000 0.000 0.257 151 G HA3 -0.283 3.678 3.960 0.000 0.000 0.257 151 G C -0.359 174.544 174.900 0.005 0.000 0.983 151 G CA 0.418 45.522 45.100 0.006 0.000 0.676 151 G HN 0.575 nan 8.290 nan 0.000 0.528 152 D N 0.531 120.933 120.400 0.004 0.000 2.619 152 D HA 0.257 4.897 4.640 0.000 0.000 0.224 152 D C 1.550 177.852 176.300 0.004 0.000 1.133 152 D CA 0.090 54.092 54.000 0.003 0.000 1.017 152 D CB -0.036 40.765 40.800 0.002 0.000 1.077 152 D HN 0.522 nan 8.370 nan 0.000 0.503 153 Q N 2.702 122.505 119.800 0.005 0.000 2.030 153 Q HA -0.247 4.094 4.340 0.000 0.000 0.204 153 Q C 1.724 177.726 176.000 0.004 0.000 0.986 153 Q CA 1.297 57.103 55.803 0.006 0.000 0.843 153 Q CB 0.122 28.865 28.738 0.008 0.000 0.904 153 Q HN 0.385 nan 8.270 nan 0.000 0.420 154 K N -0.626 119.776 120.400 0.003 0.000 2.032 154 K HA -0.162 4.158 4.320 0.000 0.000 0.209 154 K C 1.999 178.599 176.600 0.000 0.000 1.048 154 K CA 1.623 57.911 56.287 0.001 0.000 0.927 154 K CB -0.548 31.952 32.500 0.001 0.000 0.712 154 K HN 0.365 nan 8.250 nan 0.000 0.441 155 G N 0.211 109.011 108.800 0.000 0.000 2.418 155 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 155 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 155 G C 1.562 176.461 174.900 -0.001 0.000 1.158 155 G CA 0.959 46.058 45.100 -0.001 0.000 0.771 155 G HN 0.468 nan 8.290 nan 0.000 0.545 156 A N 1.041 123.861 122.820 0.000 0.000 1.858 156 A HA 0.014 4.334 4.320 0.000 0.000 0.216 156 A C 2.339 179.922 177.584 -0.002 0.000 1.190 156 A CA 1.516 53.553 52.037 0.000 0.000 0.617 156 A CB -0.328 18.673 19.000 0.002 0.000 0.827 156 A HN 0.258 nan 8.150 nan 0.000 0.443 157 I N 0.702 121.271 120.570 -0.001 0.000 2.226 157 I HA -0.192 3.978 4.170 0.000 0.000 0.245 157 I C 1.764 177.878 176.117 -0.005 0.000 1.100 157 I CA 1.529 62.827 61.300 -0.002 0.000 1.374 157 I CB -1.618 36.382 38.000 -0.000 0.000 1.057 157 I HN 0.281 nan 8.210 nan 0.000 0.413 158 D N 0.437 120.834 120.400 -0.005 0.000 2.117 158 D HA -0.126 4.514 4.640 0.000 0.000 0.197 158 D C 2.211 178.506 176.300 -0.007 0.000 0.987 158 D CA 1.480 55.477 54.000 -0.006 0.000 0.829 158 D CB -0.279 40.518 40.800 -0.005 0.000 0.961 158 D HN 0.246 nan 8.370 nan 0.000 0.460 159 T N 1.072 115.623 114.554 -0.007 0.000 2.746 159 T HA -0.068 4.283 4.350 0.000 0.000 0.267 159 T C 2.211 176.904 174.700 -0.011 0.000 1.039 159 T CA 0.584 62.680 62.100 -0.008 0.000 1.142 159 T CB -0.248 68.617 68.868 -0.006 0.000 0.866 159 T HN 0.112 nan 8.240 nan 0.000 0.444 160 L N 0.481 121.697 121.223 -0.012 0.000 2.017 160 L HA -0.069 4.271 4.340 0.000 0.000 0.208 160 L C 2.865 179.722 176.870 -0.022 0.000 1.073 160 L CA 1.366 56.196 54.840 -0.018 0.000 0.745 160 L CB -0.525 41.525 42.059 -0.017 0.000 0.894 160 L HN 0.161 nan 8.230 nan 0.000 0.432 161 R N 0.728 121.217 120.500 -0.018 0.000 2.083 161 R HA -0.193 4.148 4.340 0.000 0.000 0.237 161 R C 2.284 178.572 176.300 -0.019 0.000 1.137 161 R CA 1.571 57.660 56.100 -0.019 0.000 0.951 161 R CB -0.291 30.000 30.300 -0.014 0.000 0.851 161 R HN 0.323 nan 8.270 nan 0.000 0.434 162 L N 0.043 121.257 121.223 -0.016 0.000 2.275 162 L HA -0.050 4.290 4.340 0.000 0.000 0.215 162 L C 2.162 179.021 176.870 -0.017 0.000 1.119 162 L CA 0.917 55.748 54.840 -0.014 0.000 0.790 162 L CB -0.225 41.828 42.059 -0.011 0.000 0.919 162 L HN 0.301 nan 8.230 nan 0.000 0.443 163 A N -0.586 122.222 122.820 -0.020 0.000 2.307 163 A HA 0.369 4.689 4.320 0.000 0.000 0.218 163 A C 1.591 179.154 177.584 -0.034 0.000 1.228 163 A CA 0.585 52.608 52.037 -0.024 0.000 0.857 163 A CB -0.289 18.697 19.000 -0.024 0.000 0.897 163 A HN 0.470 nan 8.150 nan 0.000 0.495 164 G N -0.696 108.082 108.800 -0.036 0.000 2.137 164 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 164 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 164 G C -0.056 174.804 174.900 -0.067 0.000 1.002 164 G CA 0.252 45.324 45.100 -0.047 0.000 0.702 164 G HN 0.492 nan 8.290 nan 0.000 0.515 165 I N 1.544 122.077 120.570 -0.061 0.000 2.354 165 I HA 0.535 4.705 4.170 0.000 0.000 0.286 165 I C 0.922 177.009 176.117 -0.049 0.000 1.007 165 I CA -0.496 60.761 61.300 -0.072 0.000 1.167 165 I CB 1.597 39.558 38.000 -0.066 0.000 1.320 165 I HN 0.141 nan 8.210 nan 0.000 0.458 166 G N 5.629 114.399 108.800 -0.050 0.000 2.348 166 G HA2 0.632 4.592 3.960 0.000 0.000 0.312 166 G HA3 0.632 4.592 3.960 0.000 0.000 0.312 166 G C -0.835 174.054 174.900 -0.019 0.000 1.126 166 G CA -0.308 44.775 45.100 -0.030 0.000 0.865 166 G HN 0.352 nan 8.290 nan 0.000 0.474 167 V N 3.580 123.488 119.914 -0.010 0.000 2.610 167 V HA 0.538 4.659 4.120 0.000 0.000 0.298 167 V C -0.028 176.067 176.094 0.002 0.000 1.067 167 V CA -0.625 61.675 62.300 -0.000 0.000 0.894 167 V CB 0.883 32.707 31.823 0.002 0.000 1.015 167 V HN 0.919 nan 8.190 nan 0.000 0.432 168 I N 0.154 120.728 120.570 0.006 0.000 3.343 168 I HA 0.786 4.956 4.170 0.000 0.000 0.315 168 I C -0.664 175.459 176.117 0.010 0.000 1.153 168 I CA -0.944 60.359 61.300 0.004 0.000 0.952 168 I CB 2.586 40.584 38.000 -0.003 0.000 1.287 168 I HN 0.596 nan 8.210 nan 0.000 0.472 169 E N 1.936 122.140 120.200 0.006 0.000 2.151 169 E HA 0.340 4.690 4.350 0.000 0.000 0.275 169 E C -1.227 175.366 176.600 -0.013 0.000 0.936 169 E CA -0.781 55.626 56.400 0.012 0.000 0.777 169 E CB 1.063 30.773 29.700 0.017 0.000 1.108 169 E HN 0.531 nan 8.360 nan 0.000 0.401 170 N N 3.553 122.247 118.700 -0.010 0.000 2.499 170 N HA 0.151 4.891 4.740 0.000 0.000 0.281 170 N C -0.812 174.618 175.510 -0.133 0.000 1.098 170 N CA -0.016 52.977 53.050 -0.094 0.000 0.979 170 N CB 1.370 39.818 38.487 -0.065 0.000 1.121 170 N HN 0.499 nan 8.380 nan 0.000 0.466 171 Q N 1.296 120.922 119.800 -0.290 0.000 2.377 171 Q HA 0.439 4.780 4.340 0.000 0.000 0.271 171 Q C -1.254 174.448 176.000 -0.497 0.000 1.077 171 Q CA -0.681 54.995 55.803 -0.212 0.000 0.820 171 Q CB 2.052 30.747 28.738 -0.071 0.000 1.347 171 Q HN 0.497 nan 8.270 nan 0.000 0.444 172 Y N 1.333 121.657 120.300 0.040 0.000 2.326 172 Y HA 0.465 5.016 4.550 0.000 0.000 0.331 172 Y C -0.344 175.596 175.900 0.067 0.000 0.962 172 Y CA -0.546 57.580 58.100 0.043 0.000 1.167 172 Y CB 1.016 39.493 38.460 0.029 0.000 1.148 172 Y HN 0.362 nan 8.280 nan 0.000 0.463 176 L N 2.932 123.887 121.223 -0.447 0.000 1.994 176 L HA -0.097 4.243 4.340 0.000 0.000 0.208 176 L C 1.954 178.623 176.870 -0.335 0.000 1.071 176 L CA 2.648 57.218 54.840 -0.449 0.000 0.745 176 L CB -0.770 41.004 42.059 -0.475 0.000 0.892 176 L HN 0.627 nan 8.230 nan 0.000 0.431 177 N N -1.156 117.393 118.700 -0.252 0.000 2.106 177 N HA -0.248 4.492 4.740 0.000 0.000 0.188 177 N C 1.958 177.376 175.510 -0.154 0.000 1.029 177 N CA 1.458 54.406 53.050 -0.171 0.000 0.848 177 N CB -0.155 38.259 38.487 -0.122 0.000 1.007 177 N HN 0.399 nan 8.380 nan 0.000 0.423 178 Q N -0.499 119.197 119.800 -0.173 0.000 2.124 178 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 178 Q C 1.681 177.603 176.000 -0.129 0.000 0.977 178 Q CA 1.796 57.519 55.803 -0.134 0.000 0.850 178 Q CB -0.480 28.178 28.738 -0.133 0.000 0.901 178 Q HN 0.393 nan 8.270 nan 0.000 0.429 179 T N -0.141 114.311 114.554 -0.170 0.000 2.777 179 T HA -0.074 4.277 4.350 0.000 0.000 0.266 179 T C 1.623 176.251 174.700 -0.121 0.000 1.040 179 T CA 1.176 63.188 62.100 -0.146 0.000 1.141 179 T CB -0.155 68.606 68.868 -0.179 0.000 0.868 179 T HN 0.292 nan 8.240 nan 0.000 0.444 180 R N 1.007 121.422 120.500 -0.142 0.000 2.113 180 R HA -0.137 4.204 4.340 0.000 0.000 0.244 180 R C 2.564 178.823 176.300 -0.069 0.000 1.142 180 R CA 1.678 57.718 56.100 -0.100 0.000 0.953 180 R CB -0.229 30.008 30.300 -0.106 0.000 0.860 180 R HN 0.322 nan 8.270 nan 0.000 0.438 181 K N 0.161 120.518 120.400 -0.072 0.000 2.026 181 K HA -0.122 4.199 4.320 0.000 0.000 0.208 181 K C 2.093 178.666 176.600 -0.044 0.000 1.048 181 K CA 1.409 57.665 56.287 -0.052 0.000 0.929 181 K CB -0.099 32.368 32.500 -0.053 0.000 0.713 181 K HN 0.193 nan 8.250 nan 0.000 0.439 182 A N 0.392 123.182 122.820 -0.051 0.000 1.902 182 A HA -0.111 4.209 4.320 0.000 0.000 0.217 182 A C 2.221 179.785 177.584 -0.035 0.000 1.181 182 A CA 1.571 53.583 52.037 -0.041 0.000 0.623 182 A CB -0.590 18.383 19.000 -0.045 0.000 0.818 182 A HN 0.169 nan 8.150 nan 0.000 0.443 183 V N -0.180 119.711 119.914 -0.038 0.000 2.307 183 V HA -0.226 3.894 4.120 0.000 0.000 0.245 183 V C 3.070 179.152 176.094 -0.019 0.000 1.045 183 V CA 1.858 64.142 62.300 -0.027 0.000 1.024 183 V CB -1.208 30.598 31.823 -0.028 0.000 0.651 183 V HN 0.614 nan 8.190 nan 0.000 0.449 184 A N -0.720 122.087 122.820 -0.022 0.000 1.908 184 A HA -0.344 3.976 4.320 0.000 0.000 0.218 184 A C 2.256 179.830 177.584 -0.016 0.000 1.181 184 A CA 2.341 54.368 52.037 -0.016 0.000 0.627 184 A CB -0.581 18.409 19.000 -0.018 0.000 0.818 184 A HN 0.625 nan 8.150 nan 0.000 0.445 185 Q N 0.190 119.978 119.800 -0.020 0.000 2.079 185 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 185 Q C 2.253 178.242 176.000 -0.019 0.000 0.974 185 Q CA 2.174 57.966 55.803 -0.019 0.000 0.840 185 Q CB -0.216 28.509 28.738 -0.022 0.000 0.898 185 Q HN 0.792 nan 8.270 nan 0.000 0.430 186 S N -0.289 115.400 115.700 -0.018 0.000 2.383 186 S HA -0.209 4.262 4.470 0.000 0.000 0.227 186 S C 1.835 176.432 174.600 -0.005 0.000 1.026 186 S CA 1.212 59.404 58.200 -0.013 0.000 0.981 186 S CB -0.321 62.871 63.200 -0.012 0.000 0.818 186 S HN 0.471 nan 8.310 nan 0.000 0.472 187 Q N 0.555 120.354 119.800 -0.003 0.000 2.096 187 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 187 Q C 2.335 178.334 176.000 -0.001 0.000 0.982 187 Q CA 1.580 57.385 55.803 0.004 0.000 0.850 187 Q CB -0.174 28.566 28.738 0.003 0.000 0.901 187 Q HN 0.580 nan 8.270 nan 0.000 0.422 188 E N 0.667 120.861 120.200 -0.010 0.000 2.072 188 E HA -0.126 4.224 4.350 0.000 0.000 0.191 188 E C 2.123 178.706 176.600 -0.029 0.000 0.985 188 E CA 0.790 57.180 56.400 -0.016 0.000 0.801 188 E CB -0.206 29.484 29.700 -0.017 0.000 0.750 188 E HN 0.362 nan 8.360 nan 0.000 0.452 189 L N 0.476 121.680 121.223 -0.032 0.000 2.046 189 L HA -0.178 4.162 4.340 0.000 0.000 0.208 189 L C 2.593 179.415 176.870 -0.081 0.000 1.077 189 L CA 0.826 55.633 54.840 -0.054 0.000 0.747 189 L CB -0.437 41.595 42.059 -0.044 0.000 0.896 189 L HN 0.104 nan 8.230 nan 0.000 0.432 190 L N -0.472 120.734 121.223 -0.029 0.000 2.046 190 L HA -0.251 4.089 4.340 0.000 0.000 0.208 190 L C 2.626 179.487 176.870 -0.016 0.000 1.077 190 L CA 1.439 56.291 54.840 0.019 0.000 0.747 190 L CB -0.506 41.611 42.059 0.098 0.000 0.896 190 L HN 0.210 nan 8.230 nan 0.000 0.432 191 K N 0.057 120.449 120.400 -0.014 0.000 2.103 191 K HA -0.150 4.171 4.320 0.000 0.000 0.207 191 K C 1.960 178.529 176.600 -0.053 0.000 1.048 191 K CA 1.411 57.689 56.287 -0.015 0.000 0.930 191 K CB -0.225 32.268 32.500 -0.011 0.000 0.716 191 K HN 0.298 nan 8.250 nan 0.000 0.444 192 A N 0.212 122.980 122.820 -0.086 0.000 2.235 192 A HA 0.146 4.467 4.320 0.000 0.000 0.208 192 A C 1.364 178.829 177.584 -0.199 0.000 1.172 192 A CA 0.856 52.828 52.037 -0.109 0.000 0.786 192 A CB -0.399 18.547 19.000 -0.089 0.000 0.804 192 A HN 0.432 nan 8.150 nan 0.000 0.479 193 G N -0.481 108.113 108.800 -0.344 0.000 2.153 193 G HA2 -0.283 3.678 3.960 0.000 0.000 0.252 193 G HA3 -0.283 3.678 3.960 0.000 0.000 0.252 193 G C 0.238 174.609 174.900 -0.882 0.000 0.994 193 G CA 0.580 45.240 45.100 -0.734 0.000 0.698 193 G HN 0.554 nan 8.290 nan 0.000 0.521 194 K N 0.550 120.636 120.400 -0.522 0.000 2.333 194 K HA 0.398 4.719 4.320 0.000 0.000 0.241 194 K C 1.007 177.486 176.600 -0.202 0.000 1.193 194 K CA -0.630 55.489 56.287 -0.281 0.000 1.142 194 K CB -0.032 32.391 32.500 -0.129 0.000 1.731 194 K HN 0.370 nan 8.250 nan 0.000 0.344 195 Y N -0.481 119.812 120.300 -0.011 0.000 2.163 195 Y HA -0.273 4.278 4.550 0.000 0.000 0.288 195 Y C 2.136 177.979 175.900 -0.093 0.000 1.136 195 Y CA 1.016 59.074 58.100 -0.071 0.000 1.147 195 Y CB -0.715 37.687 38.460 -0.097 0.000 0.987 195 Y HN 0.467 nan 8.280 nan 0.000 0.509 196 Y N 1.400 121.722 120.300 0.038 0.000 2.128 196 Y HA -0.269 4.282 4.550 0.000 0.000 0.284 196 Y C 2.049 177.976 175.900 0.046 0.000 1.154 196 Y CA 2.026 60.147 58.100 0.035 0.000 1.149 196 Y CB -0.338 38.177 38.460 0.091 0.000 0.976 196 Y HN 0.149 nan 8.280 nan 0.000 0.505 197 E N 0.240 120.444 120.200 0.007 0.000 2.085 197 E HA -0.192 4.159 4.350 0.000 0.000 0.194 197 E C 2.391 178.934 176.600 -0.095 0.000 0.994 197 E CA 1.441 57.811 56.400 -0.051 0.000 0.801 197 E CB -0.623 29.090 29.700 0.021 0.000 0.743 197 E HN 0.546 nan 8.360 nan 0.000 0.453 198 A N 1.452 124.233 122.820 -0.065 0.000 1.908 198 A HA -0.320 4.000 4.320 0.000 0.000 0.218 198 A C 2.065 179.603 177.584 -0.076 0.000 1.181 198 A CA 2.067 54.074 52.037 -0.049 0.000 0.627 198 A CB -1.045 17.952 19.000 -0.005 0.000 0.818 198 A HN 0.390 nan 8.150 nan 0.000 0.445 199 N N 0.170 118.792 118.700 -0.130 0.000 2.061 199 N HA -0.179 4.561 4.740 0.000 0.000 0.193 199 N C 1.501 176.939 175.510 -0.120 0.000 1.030 199 N CA 2.214 55.186 53.050 -0.129 0.000 0.856 199 N CB -0.522 37.852 38.487 -0.189 0.000 1.023 199 N HN 0.478 nan 8.380 nan 0.000 0.424 200 L N -0.358 120.736 121.223 -0.215 0.000 2.141 200 L HA -0.056 4.285 4.340 0.000 0.000 0.209 200 L C 2.275 179.102 176.870 -0.071 0.000 1.094 200 L CA 0.534 55.283 54.840 -0.151 0.000 0.763 200 L CB -0.359 41.589 42.059 -0.185 0.000 0.908 200 L HN 0.147 nan 8.230 nan 0.000 0.437 201 V N 0.272 120.148 119.914 -0.064 0.000 2.295 201 V HA -0.298 3.822 4.120 0.000 0.000 0.246 201 V C 2.403 178.480 176.094 -0.029 0.000 1.049 201 V CA 1.652 63.929 62.300 -0.038 0.000 1.024 201 V CB -0.396 31.406 31.823 -0.034 0.000 0.648 201 V HN 0.354 nan 8.190 nan 0.000 0.447 202 L N -0.183 121.023 121.223 -0.028 0.000 2.083 202 L HA -0.199 4.141 4.340 0.000 0.000 0.209 202 L C 2.602 179.469 176.870 -0.005 0.000 1.083 202 L CA 1.890 56.721 54.840 -0.014 0.000 0.752 202 L CB -0.645 41.411 42.059 -0.005 0.000 0.899 202 L HN 0.336 nan 8.230 nan 0.000 0.433 203 K N 0.477 120.875 120.400 -0.004 0.000 2.032 203 K HA -0.180 4.140 4.320 0.000 0.000 0.209 203 K C 2.068 178.670 176.600 0.004 0.000 1.048 203 K CA 1.650 57.941 56.287 0.007 0.000 0.927 203 K CB -0.410 32.092 32.500 0.005 0.000 0.712 203 K HN 0.311 nan 8.250 nan 0.000 0.441 204 G N 0.426 109.223 108.800 -0.004 0.000 2.440 204 G HA2 -0.299 3.662 3.960 0.000 0.000 0.218 204 G HA3 -0.299 3.662 3.960 0.000 0.000 0.218 204 G C 1.590 176.488 174.900 -0.003 0.000 1.154 204 G CA 1.097 46.196 45.100 -0.001 0.000 0.767 204 G HN 0.483 nan 8.290 nan 0.000 0.552 205 A N 0.889 123.701 122.820 -0.013 0.000 1.908 205 A HA -0.058 4.262 4.320 0.000 0.000 0.218 205 A C 2.179 179.757 177.584 -0.010 0.000 1.181 205 A CA 1.982 54.007 52.037 -0.022 0.000 0.627 205 A CB -0.403 18.578 19.000 -0.032 0.000 0.818 205 A HN 0.488 nan 8.150 nan 0.000 0.445 206 E N -0.326 119.874 120.200 -0.000 0.000 2.077 206 E HA -0.192 4.158 4.350 0.000 0.000 0.193 206 E C 1.876 178.493 176.600 0.028 0.000 0.989 206 E CA 1.286 57.693 56.400 0.011 0.000 0.800 206 E CB -0.199 29.509 29.700 0.014 0.000 0.746 206 E HN 0.738 nan 8.360 nan 0.000 0.452 207 E N 0.070 120.286 120.200 0.027 0.000 2.338 207 E HA -0.091 4.260 4.350 0.000 0.000 0.197 207 E C 1.957 178.586 176.600 0.048 0.000 1.007 207 E CA 0.593 57.015 56.400 0.037 0.000 0.849 207 E CB -0.035 29.682 29.700 0.029 0.000 0.774 207 E HN 0.282 nan 8.360 nan 0.000 0.506 208 G N 0.825 109.650 108.800 0.041 0.000 2.744 208 G HA2 -0.067 3.893 3.960 0.000 0.000 0.211 208 G HA3 -0.067 3.893 3.960 0.000 0.000 0.211 208 G C 0.661 175.622 174.900 0.102 0.000 1.143 208 G CA -0.180 44.955 45.100 0.059 0.000 0.788 208 G HN 0.037 nan 8.290 nan 0.000 0.534 209 I N 2.083 122.709 120.570 0.092 0.000 2.452 209 I HA 0.144 4.314 4.170 0.000 0.000 0.287 209 I C 0.115 176.321 176.117 0.149 0.000 1.079 209 I CA -0.758 60.623 61.300 0.134 0.000 1.387 209 I CB 0.751 38.828 38.000 0.128 0.000 1.404 209 I HN -0.276 nan 8.210 nan 0.000 0.522 210 V N 7.845 127.859 119.914 0.166 0.000 2.465 210 V HA 0.285 4.405 4.120 0.000 0.000 0.279 210 V C 0.365 176.461 176.094 0.003 0.000 1.045 210 V CA -0.694 61.648 62.300 0.069 0.000 0.938 210 V CB 1.918 33.739 31.823 -0.005 0.000 0.986 210 V HN 0.413 nan 8.190 nan 0.000 0.467 211 V N 4.340 124.221 119.914 -0.055 0.000 2.439 211 V HA 0.507 4.627 4.120 0.000 0.000 0.282 211 V C -0.149 175.839 176.094 -0.177 0.000 1.039 211 V CA -0.156 62.028 62.300 -0.194 0.000 0.913 211 V CB 1.541 33.268 31.823 -0.159 0.000 0.983 211 V HN 0.927 nan 8.190 nan 0.000 0.460 212 D N 1.593 121.855 120.400 -0.229 0.000 2.610 212 D HA 0.615 5.255 4.640 0.000 0.000 0.271 212 D C -1.053 175.155 176.300 -0.154 0.000 1.174 212 D CA -0.273 53.636 54.000 -0.152 0.000 0.949 212 D CB 2.785 43.514 40.800 -0.118 0.000 1.430 212 D HN 0.498 nan 8.370 nan 0.000 0.467 213 S N 0.065 115.706 115.700 -0.098 0.000 2.570 213 S HA 0.638 5.108 4.470 0.000 0.000 0.286 213 S C -0.779 173.792 174.600 -0.048 0.000 1.099 213 S CA -0.660 57.496 58.200 -0.074 0.000 0.913 213 S CB 2.538 65.704 63.200 -0.057 0.000 1.085 213 S HN 0.488 nan 8.310 nan 0.000 0.480 217 V N 0.000 119.918 119.914 0.007 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.303 62.300 0.006 0.000 1.235 217 V CB 0.000 31.825 31.823 0.003 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556