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 2c89_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE M 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.459 175.510 -0.085 0.000 1.280 44 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 44 N CB 0.000 38.387 38.487 -0.167 0.000 1.341 45 T N 0.838 115.272 114.554 -0.200 0.000 2.855 45 T HA 0.702 5.052 4.350 0.001 0.000 0.281 45 T C -1.389 173.125 174.700 -0.310 0.000 1.007 45 T CA -0.023 62.005 62.100 -0.119 0.000 1.009 45 T CB 0.584 69.408 68.868 -0.073 0.000 0.983 45 T HN 0.493 nan 8.240 nan 0.000 0.455 46 Y N 1.449 121.714 120.300 -0.058 0.000 2.341 46 Y HA 0.428 4.978 4.550 0.001 0.000 0.338 46 Y C 0.398 176.219 175.900 -0.132 0.000 0.965 46 Y CA -1.246 56.805 58.100 -0.080 0.000 1.108 46 Y CB 1.596 40.016 38.460 -0.066 0.000 1.180 46 Y HN 0.471 nan 8.280 nan 0.000 0.458 47 Q N 3.180 122.921 119.800 -0.099 0.000 2.244 47 Q HA 0.003 4.343 4.340 0.001 0.000 0.278 47 Q C -0.785 175.034 176.000 -0.303 0.000 1.093 47 Q CA 0.432 56.061 55.803 -0.291 0.000 0.916 47 Q CB 0.420 28.855 28.738 -0.505 0.000 1.159 47 Q HN 0.677 nan 8.270 nan 0.000 0.384 48 E N 4.462 124.516 120.200 -0.244 0.000 2.129 48 E HA 0.257 4.607 4.350 0.001 0.000 0.268 48 E C -1.151 175.342 176.600 -0.179 0.000 0.900 48 E CA -0.693 55.648 56.400 -0.099 0.000 0.755 48 E CB 0.503 30.235 29.700 0.053 0.000 1.117 48 E HN 0.564 nan 8.360 nan 0.000 0.410 49 F N 2.232 122.194 119.950 0.021 0.000 2.495 49 F HA 0.080 4.607 4.527 0.000 0.000 0.365 49 F C 1.724 177.527 175.800 0.005 0.000 1.090 49 F CA 0.281 58.272 58.000 -0.016 0.000 1.235 49 F CB 1.275 40.256 39.000 -0.032 0.000 1.119 49 F HN 0.480 nan 8.300 nan 0.000 0.562 50 T N -1.723 112.925 114.554 0.157 0.000 3.040 50 T HA 0.167 4.517 4.350 0.001 0.000 0.266 50 T C 0.054 174.791 174.700 0.063 0.000 1.005 50 T CA -0.379 61.766 62.100 0.075 0.000 0.906 50 T CB -0.199 68.692 68.868 0.038 0.000 1.082 50 T HN 0.506 nan 8.240 nan 0.000 0.531 51 N N 0.477 119.236 118.700 0.098 0.000 2.397 51 N HA 0.342 5.082 4.740 0.001 0.000 0.291 51 N C 0.417 175.953 175.510 0.044 0.000 1.065 51 N CA -0.428 52.657 53.050 0.059 0.000 0.884 51 N CB 1.892 40.416 38.487 0.062 0.000 1.551 51 N HN 0.026 nan 8.380 nan 0.000 0.487 52 I N 1.661 122.237 120.570 0.010 0.000 2.163 52 I HA -0.262 3.908 4.170 0.001 0.000 0.243 52 I C 1.383 177.491 176.117 -0.015 0.000 1.085 52 I CA 1.144 62.438 61.300 -0.009 0.000 1.347 52 I CB 0.020 38.012 38.000 -0.014 0.000 1.044 52 I HN 0.544 nan 8.210 nan 0.000 0.408 53 D N 0.224 120.624 120.400 -0.000 0.000 2.144 53 D HA -0.239 4.401 4.640 0.001 0.000 0.199 53 D C 2.038 178.340 176.300 0.002 0.000 0.984 53 D CA 1.119 55.120 54.000 0.001 0.000 0.834 53 D CB -0.317 40.489 40.800 0.010 0.000 0.955 53 D HN 0.496 nan 8.370 nan 0.000 0.465 54 Q N 0.699 120.515 119.800 0.027 0.000 2.079 54 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 54 Q C 2.052 178.023 176.000 -0.048 0.000 0.974 54 Q CA 1.466 57.312 55.803 0.071 0.000 0.840 54 Q CB 0.003 28.841 28.738 0.166 0.000 0.898 54 Q HN 0.165 nan 8.270 nan 0.000 0.430 55 A N 1.267 123.960 122.820 -0.213 0.000 1.873 55 A HA -0.156 4.164 4.320 0.001 0.000 0.215 55 A C 2.046 179.400 177.584 -0.382 0.000 1.186 55 A CA 1.458 53.109 52.037 -0.643 0.000 0.616 55 A CB -0.373 18.361 19.000 -0.443 0.000 0.823 55 A HN 0.302 nan 8.150 nan 0.000 0.442 56 K N -0.400 119.899 120.400 -0.169 0.000 2.097 56 K HA -0.092 4.228 4.320 0.001 0.000 0.206 56 K C 2.297 178.814 176.600 -0.137 0.000 1.049 56 K CA 1.112 57.340 56.287 -0.099 0.000 0.933 56 K CB -0.289 32.208 32.500 -0.005 0.000 0.717 56 K HN 0.458 nan 8.250 nan 0.000 0.442 57 A N 0.508 123.279 122.820 -0.080 0.000 1.873 57 A HA -0.183 4.137 4.320 0.001 0.000 0.215 57 A C 1.916 179.472 177.584 -0.048 0.000 1.186 57 A CA 1.144 53.157 52.037 -0.040 0.000 0.616 57 A CB -0.860 18.149 19.000 0.016 0.000 0.823 57 A HN 0.580 nan 8.150 nan 0.000 0.442 58 W N 0.745 121.908 121.300 -0.229 0.000 2.358 58 W HA -0.051 4.609 4.660 0.001 0.000 0.303 58 W C 2.192 178.513 176.519 -0.330 0.000 1.208 58 W CA 2.070 59.299 57.345 -0.194 0.000 1.274 58 W CB -0.411 28.975 29.460 -0.123 0.000 1.138 58 W HN 0.256 nan 8.180 nan 0.000 0.515 59 G N -0.030 108.495 108.800 -0.458 0.000 2.404 59 G HA2 -0.321 3.639 3.960 0.001 0.000 0.215 59 G HA3 -0.321 3.639 3.960 0.001 0.000 0.215 59 G C 1.276 175.749 174.900 -0.711 0.000 1.174 59 G CA 1.206 45.589 45.100 -1.197 0.000 0.780 59 G HN 0.424 nan 8.290 nan 0.000 0.537 60 N N 0.809 119.281 118.700 -0.381 0.000 2.149 60 N HA -0.113 4.627 4.740 0.001 0.000 0.188 60 N C 2.508 177.935 175.510 -0.138 0.000 1.019 60 N CA 0.818 53.819 53.050 -0.082 0.000 0.857 60 N CB -0.129 38.335 38.487 -0.039 0.000 0.997 60 N HN 0.366 nan 8.380 nan 0.000 0.426 61 A N 1.005 123.675 122.820 -0.249 0.000 1.898 61 A HA -0.146 4.174 4.320 0.001 0.000 0.216 61 A C 2.136 179.492 177.584 -0.380 0.000 1.181 61 A CA 1.061 52.939 52.037 -0.266 0.000 0.620 61 A CB -0.197 18.648 19.000 -0.258 0.000 0.819 61 A HN 0.178 nan 8.150 nan 0.000 0.442 62 Q N -1.436 118.029 119.800 -0.560 0.000 2.079 62 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 62 Q C 1.938 177.344 176.000 -0.991 0.000 0.974 62 Q CA 1.795 57.202 55.803 -0.660 0.000 0.840 62 Q CB -0.785 27.540 28.738 -0.687 0.000 0.898 62 Q HN 0.841 nan 8.270 nan 0.000 0.430 63 Y N 1.804 121.603 120.300 -0.834 0.000 2.224 63 Y HA -0.199 4.351 4.550 0.001 0.000 0.289 63 Y C 2.130 177.694 175.900 -0.561 0.000 1.146 63 Y CA 1.606 59.207 58.100 -0.831 0.000 1.182 63 Y CB 0.031 38.383 38.460 -0.179 0.000 0.983 63 Y HN -0.004 nan 8.280 nan 0.000 0.524 64 K N 0.084 120.282 120.400 -0.338 0.000 2.152 64 K HA -0.181 4.139 4.320 0.001 0.000 0.206 64 K C 1.862 178.279 176.600 -0.305 0.000 1.048 64 K CA 1.672 57.806 56.287 -0.254 0.000 0.933 64 K CB -0.065 32.359 32.500 -0.128 0.000 0.721 64 K HN 0.332 nan 8.250 nan 0.000 0.447 65 K N -0.623 119.560 120.400 -0.362 0.000 2.365 65 K HA -0.054 4.266 4.320 0.001 0.000 0.197 65 K C 1.585 178.115 176.600 -0.117 0.000 1.042 65 K CA 0.528 56.684 56.287 -0.218 0.000 0.987 65 K CB 0.114 32.508 32.500 -0.176 0.000 0.779 65 K HN 0.100 nan 8.250 nan 0.000 0.484 66 Y N 0.787 120.942 120.300 -0.242 0.000 2.181 66 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 66 Y C 1.815 177.598 175.900 -0.195 0.000 1.146 66 Y CA 0.908 58.872 58.100 -0.226 0.000 1.164 66 Y CB -0.950 37.326 38.460 -0.306 0.000 0.982 66 Y HN 0.255 nan 8.280 nan 0.000 0.515 67 G N 0.616 109.372 108.800 -0.074 0.000 2.272 67 G HA2 -0.293 3.668 3.960 0.001 0.000 0.280 67 G HA3 -0.293 3.668 3.960 0.001 0.000 0.280 67 G C -0.067 174.797 174.900 -0.060 0.000 1.067 67 G CA 0.139 45.196 45.100 -0.072 0.000 0.902 67 G HN 0.288 nan 8.290 nan 0.000 0.500 68 L N 0.997 122.172 121.223 -0.080 0.000 2.485 68 L HA 0.320 4.660 4.340 0.001 0.000 0.275 68 L C 1.659 178.506 176.870 -0.039 0.000 1.207 68 L CA 0.323 55.126 54.840 -0.062 0.000 0.855 68 L CB 0.561 42.589 42.059 -0.052 0.000 1.114 68 L HN 0.572 nan 8.230 nan 0.000 0.485 69 S N 2.394 118.076 115.700 -0.030 0.000 2.608 69 S HA 0.068 4.538 4.470 0.001 0.000 0.261 69 S C 0.986 175.582 174.600 -0.006 0.000 1.314 69 S CA -0.528 57.662 58.200 -0.017 0.000 0.992 69 S CB 1.084 64.276 63.200 -0.014 0.000 0.935 69 S HN 0.725 nan 8.310 nan 0.000 0.564 70 K N 0.554 120.953 120.400 -0.000 0.000 2.032 70 K HA -0.132 4.188 4.320 0.001 0.000 0.209 70 K C 2.179 178.783 176.600 0.007 0.000 1.048 70 K CA 1.781 58.072 56.287 0.006 0.000 0.927 70 K CB -0.655 31.848 32.500 0.005 0.000 0.712 70 K HN 0.648 nan 8.250 nan 0.000 0.441 71 S N 0.846 116.549 115.700 0.003 0.000 2.383 71 S HA -0.106 4.364 4.470 0.001 0.000 0.227 71 S C 1.645 176.245 174.600 0.001 0.000 1.026 71 S CA 1.191 59.394 58.200 0.005 0.000 0.981 71 S CB -0.099 63.105 63.200 0.006 0.000 0.818 71 S HN 0.384 nan 8.310 nan 0.000 0.472 72 E N 1.003 121.197 120.200 -0.010 0.000 2.077 72 E HA -0.126 4.224 4.350 0.001 0.000 0.193 72 E C 2.117 178.705 176.600 -0.020 0.000 0.989 72 E CA 0.950 57.333 56.400 -0.028 0.000 0.800 72 E CB -0.045 29.625 29.700 -0.050 0.000 0.746 72 E HN 0.396 nan 8.360 nan 0.000 0.452 73 K N 0.869 121.273 120.400 0.006 0.000 2.032 73 K HA -0.189 4.132 4.320 0.001 0.000 0.209 73 K C 2.104 178.717 176.600 0.022 0.000 1.048 73 K CA 1.459 57.767 56.287 0.035 0.000 0.927 73 K CB -0.078 32.458 32.500 0.060 0.000 0.712 73 K HN 0.110 nan 8.250 nan 0.000 0.441 74 E N 0.348 120.558 120.200 0.016 0.000 2.085 74 E HA -0.214 4.136 4.350 0.001 0.000 0.194 74 E C 2.019 178.631 176.600 0.019 0.000 0.994 74 E CA 1.173 57.582 56.400 0.014 0.000 0.801 74 E CB -0.123 29.585 29.700 0.013 0.000 0.743 74 E HN 0.361 nan 8.360 nan 0.000 0.453 75 A N 0.808 123.636 122.820 0.014 0.000 1.930 75 A HA -0.135 4.185 4.320 0.001 0.000 0.217 75 A C 2.123 179.722 177.584 0.026 0.000 1.175 75 A CA 0.939 52.988 52.037 0.020 0.000 0.627 75 A CB -0.402 18.601 19.000 0.005 0.000 0.815 75 A HN 0.134 nan 8.150 nan 0.000 0.443 76 I N -0.636 119.935 120.570 0.000 0.000 2.286 76 I HA -0.169 4.001 4.170 0.001 0.000 0.245 76 I C 2.323 178.486 176.117 0.078 0.000 1.104 76 I CA 0.794 62.098 61.300 0.008 0.000 1.397 76 I CB -0.276 37.702 38.000 -0.037 0.000 1.072 76 I HN 0.135 nan 8.210 nan 0.000 0.417 77 V N 0.111 120.051 119.914 0.043 0.000 2.252 77 V HA -0.352 3.768 4.120 0.001 0.000 0.249 77 V C 2.623 178.744 176.094 0.046 0.000 1.056 77 V CA 2.407 64.724 62.300 0.027 0.000 1.022 77 V CB -0.782 31.039 31.823 -0.003 0.000 0.641 77 V HN 0.488 nan 8.190 nan 0.000 0.445 78 S N -1.291 114.440 115.700 0.051 0.000 2.382 78 S HA -0.272 4.199 4.470 0.001 0.000 0.228 78 S C 2.000 176.645 174.600 0.075 0.000 1.027 78 S CA 1.943 60.175 58.200 0.052 0.000 0.991 78 S CB -0.524 62.705 63.200 0.049 0.000 0.823 78 S HN 0.678 nan 8.310 nan 0.000 0.469 79 Y N 2.634 122.931 120.300 -0.004 0.000 2.128 79 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 79 Y C 2.691 178.616 175.900 0.041 0.000 1.154 79 Y CA 2.501 60.598 58.100 -0.006 0.000 1.149 79 Y CB -1.101 37.309 38.460 -0.083 0.000 0.976 79 Y HN 0.500 nan 8.280 nan 0.000 0.505 80 T N -2.229 112.363 114.554 0.063 0.000 2.915 80 T HA -0.142 4.208 4.350 0.001 0.000 0.269 80 T C 1.625 176.413 174.700 0.148 0.000 1.071 80 T CA 1.580 63.721 62.100 0.069 0.000 1.132 80 T CB -0.315 68.673 68.868 0.200 0.000 0.878 80 T HN 0.391 nan 8.240 nan 0.000 0.479 81 K N 0.859 121.330 120.400 0.119 0.000 2.243 81 K HA 0.185 4.506 4.320 0.001 0.000 0.201 81 K C 1.257 177.887 176.600 0.050 0.000 1.051 81 K CA 0.832 57.223 56.287 0.173 0.000 0.970 81 K CB 0.321 32.867 32.500 0.076 0.000 0.755 81 K HN 0.259 nan 8.250 nan 0.000 0.465 82 S N -0.222 115.443 115.700 -0.059 0.000 2.952 82 S HA 0.239 4.709 4.470 0.001 0.000 0.251 82 S C 0.946 175.445 174.600 -0.167 0.000 1.021 82 S CA -0.213 57.941 58.200 -0.077 0.000 1.067 82 S CB 1.171 64.354 63.200 -0.028 0.000 1.002 82 S HN 0.274 nan 8.310 nan 0.000 0.574 83 A N 2.249 124.854 122.820 -0.358 0.000 1.933 83 A HA -0.115 4.205 4.320 0.001 0.000 0.218 83 A C 2.284 179.773 177.584 -0.160 0.000 1.175 83 A CA 2.065 53.779 52.037 -0.539 0.000 0.628 83 A CB -0.855 17.613 19.000 -0.886 0.000 0.814 83 A HN 0.638 nan 8.150 nan 0.000 0.444 84 S N 0.003 115.637 115.700 -0.109 0.000 2.368 84 S HA -0.225 4.245 4.470 0.001 0.000 0.225 84 S C 1.839 176.435 174.600 -0.008 0.000 1.030 84 S CA 1.604 59.784 58.200 -0.032 0.000 0.999 84 S CB -0.416 62.762 63.200 -0.035 0.000 0.844 84 S HN 0.589 nan 8.310 nan 0.000 0.459 85 E N 1.650 121.834 120.200 -0.027 0.000 2.051 85 E HA -0.034 4.316 4.350 0.001 0.000 0.192 85 E C 1.816 178.402 176.600 -0.023 0.000 0.991 85 E CA 1.483 57.865 56.400 -0.029 0.000 0.799 85 E CB -0.574 29.101 29.700 -0.041 0.000 0.748 85 E HN 0.696 nan 8.360 nan 0.000 0.449 86 I N 0.712 121.294 120.570 0.020 0.000 2.163 86 I HA -0.247 3.923 4.170 0.001 0.000 0.240 86 I C 1.907 178.127 176.117 0.171 0.000 1.081 86 I CA 1.075 62.434 61.300 0.098 0.000 1.353 86 I CB -0.393 37.751 38.000 0.240 0.000 1.054 86 I HN 0.131 nan 8.210 nan 0.000 0.407 87 N N 1.141 119.969 118.700 0.213 0.000 2.223 87 N HA -0.111 4.629 4.740 0.001 0.000 0.185 87 N C 1.880 177.481 175.510 0.151 0.000 1.016 87 N CA 1.482 54.668 53.050 0.226 0.000 0.863 87 N CB -0.708 37.925 38.487 0.244 0.000 0.983 87 N HN 0.435 nan 8.380 nan 0.000 0.429 88 G N 1.095 109.951 108.800 0.094 0.000 2.418 88 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 88 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 88 G C 1.676 176.608 174.900 0.054 0.000 1.158 88 G CA 0.663 45.803 45.100 0.067 0.000 0.771 88 G HN 0.302 nan 8.290 nan 0.000 0.545 89 K N -0.263 120.140 120.400 0.005 0.000 2.097 89 K HA 0.155 4.476 4.320 0.001 0.000 0.205 89 K C 2.478 179.186 176.600 0.180 0.000 1.050 89 K CA 0.477 56.740 56.287 -0.039 0.000 0.938 89 K CB -0.210 32.031 32.500 -0.432 0.000 0.718 89 K HN 0.246 nan 8.250 nan 0.000 0.442 90 L N 0.361 121.723 121.223 0.231 0.000 2.093 90 L HA -0.167 4.173 4.340 0.001 0.000 0.208 90 L C 2.445 179.391 176.870 0.127 0.000 1.085 90 L CA 1.257 56.257 54.840 0.265 0.000 0.755 90 L CB -0.272 41.927 42.059 0.234 0.000 0.904 90 L HN 0.132 nan 8.230 nan 0.000 0.435 91 R N -0.421 120.165 120.500 0.143 0.000 2.066 91 R HA -0.142 4.198 4.340 0.001 0.000 0.232 91 R C 2.324 178.638 176.300 0.022 0.000 1.131 91 R CA 1.216 57.398 56.100 0.137 0.000 0.955 91 R CB -0.256 30.148 30.300 0.173 0.000 0.851 91 R HN 0.449 nan 8.270 nan 0.000 0.432 92 Q N 0.056 119.883 119.800 0.045 0.000 2.124 92 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 92 Q C 1.012 177.008 176.000 -0.007 0.000 0.977 92 Q CA 1.034 56.854 55.803 0.029 0.000 0.850 92 Q CB 0.060 28.826 28.738 0.047 0.000 0.901 92 Q HN 0.353 nan 8.270 nan 0.000 0.429 93 N N 0.075 118.772 118.700 -0.006 0.000 2.214 93 N HA 0.056 4.796 4.740 0.001 0.000 0.214 93 N C -0.748 174.633 175.510 -0.215 0.000 1.132 93 N CA 0.094 53.121 53.050 -0.038 0.000 0.856 93 N CB 0.727 39.276 38.487 0.103 0.000 1.020 93 N HN 0.131 nan 8.380 nan 0.000 0.509 94 K N 0.044 120.160 120.400 -0.474 0.000 3.035 94 K HA -0.234 4.086 4.320 0.001 0.000 0.262 94 K C 0.778 176.936 176.600 -0.737 0.000 1.024 94 K CA 0.540 56.138 56.287 -1.148 0.000 0.748 94 K CB -1.860 30.231 32.500 -0.682 0.000 1.247 94 K HN 0.454 nan 8.250 nan 0.000 0.482 95 G N -1.308 107.287 108.800 -0.342 0.000 2.176 95 G HA2 -0.308 3.652 3.960 0.001 0.000 0.253 95 G HA3 -0.308 3.652 3.960 0.001 0.000 0.253 95 G C 0.186 175.013 174.900 -0.121 0.000 0.979 95 G CA 0.036 45.110 45.100 -0.044 0.000 0.641 95 G HN 0.248 nan 8.290 nan 0.000 0.530 96 V N 2.510 122.311 119.914 -0.188 0.000 2.427 96 V HA 0.442 4.563 4.120 0.001 0.000 0.268 96 V C 1.660 177.454 176.094 -0.500 0.000 1.046 96 V CA 0.376 62.529 62.300 -0.244 0.000 0.970 96 V CB 1.096 32.814 31.823 -0.175 0.000 1.001 96 V HN 0.567 nan 8.190 nan 0.000 0.476 97 I N 1.036 121.240 120.570 -0.610 0.000 3.956 97 I HA 0.217 4.387 4.170 0.001 0.000 0.333 97 I C 1.451 177.140 176.117 -0.713 0.000 1.302 97 I CA 0.195 60.783 61.300 -1.187 0.000 1.122 97 I CB -0.097 37.477 38.000 -0.711 0.000 1.013 97 I HN 0.452 nan 8.210 nan 0.000 0.405 98 N N 2.808 121.288 118.700 -0.367 0.000 2.137 98 N HA -0.126 4.614 4.740 0.001 0.000 0.190 98 N C 1.897 177.355 175.510 -0.086 0.000 1.017 98 N CA 1.973 54.921 53.050 -0.170 0.000 0.859 98 N CB -0.555 37.865 38.487 -0.111 0.000 1.002 98 N HN 0.589 nan 8.380 nan 0.000 0.428 99 G N -1.126 107.635 108.800 -0.065 0.000 2.920 99 G HA2 0.021 3.981 3.960 0.001 0.000 0.208 99 G HA3 0.021 3.981 3.960 0.001 0.000 0.208 99 G C -0.021 175.031 174.900 0.253 0.000 1.159 99 G CA -0.294 44.854 45.100 0.081 0.000 0.784 99 G HN 0.029 nan 8.290 nan 0.000 0.535 100 F N 1.575 121.536 119.950 0.019 0.000 2.450 100 F HA 0.308 4.835 4.527 0.001 0.000 0.339 100 F C -1.396 174.419 175.800 0.026 0.000 1.146 100 F CA -3.516 54.500 58.000 0.027 0.000 1.267 100 F CB 0.178 39.202 39.000 0.039 0.000 1.178 100 F HN -0.074 nan 8.300 nan 0.000 0.585 101 P HA -0.007 nan 4.420 nan 0.000 0.268 101 P C 0.622 177.999 177.300 0.129 0.000 1.208 101 P CA 0.145 63.316 63.100 0.118 0.000 0.777 101 P CB 0.371 32.111 31.700 0.067 0.000 0.875 102 S N 1.406 117.160 115.700 0.090 0.000 2.399 102 S HA -0.194 4.276 4.470 0.001 0.000 0.231 102 S C 1.480 176.129 174.600 0.082 0.000 1.022 102 S CA 1.295 59.543 58.200 0.080 0.000 0.983 102 S CB -0.904 62.328 63.200 0.054 0.000 0.803 102 S HN 0.331 nan 8.310 nan 0.000 0.480 103 N N 1.509 120.253 118.700 0.073 0.000 2.188 103 N HA 0.041 4.782 4.740 0.001 0.000 0.184 103 N C 1.564 177.129 175.510 0.092 0.000 1.018 103 N CA 1.073 54.164 53.050 0.068 0.000 0.858 103 N CB -0.705 37.812 38.487 0.050 0.000 0.989 103 N HN 0.417 nan 8.380 nan 0.000 0.426 104 L N 0.926 122.218 121.223 0.116 0.000 2.109 104 L HA 0.123 4.464 4.340 0.001 0.000 0.207 104 L C 1.837 178.854 176.870 0.246 0.000 1.086 104 L CA 1.001 55.937 54.840 0.160 0.000 0.760 104 L CB -0.362 41.767 42.059 0.116 0.000 0.910 104 L HN 0.082 nan 8.230 nan 0.000 0.437 105 I N -0.378 120.333 120.570 0.235 0.000 2.163 105 I HA -0.316 3.854 4.170 0.001 0.000 0.243 105 I C 2.479 178.677 176.117 0.135 0.000 1.085 105 I CA 1.453 62.863 61.300 0.184 0.000 1.347 105 I CB -0.375 37.690 38.000 0.109 0.000 1.044 105 I HN 0.249 nan 8.210 nan 0.000 0.408 106 K N 1.248 121.712 120.400 0.107 0.000 2.063 106 K HA -0.258 4.062 4.320 0.001 0.000 0.208 106 K C 2.112 178.767 176.600 0.091 0.000 1.048 106 K CA 1.708 58.044 56.287 0.082 0.000 0.928 106 K CB -0.407 32.131 32.500 0.063 0.000 0.713 106 K HN 0.329 nan 8.250 nan 0.000 0.442 107 Q N -0.217 119.649 119.800 0.109 0.000 2.050 107 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 107 Q C 1.871 177.954 176.000 0.139 0.000 0.980 107 Q CA 1.899 57.767 55.803 0.108 0.000 0.840 107 Q CB -0.021 28.785 28.738 0.115 0.000 0.898 107 Q HN 0.177 nan 8.270 nan 0.000 0.424 108 V N 1.362 121.402 119.914 0.209 0.000 2.332 108 V HA -0.278 3.842 4.120 0.001 0.000 0.248 108 V C 2.026 178.256 176.094 0.226 0.000 1.055 108 V CA 2.291 64.765 62.300 0.291 0.000 1.038 108 V CB -0.581 31.444 31.823 0.336 0.000 0.651 108 V HN 0.430 nan 8.190 nan 0.000 0.450 109 E N -0.267 120.023 120.200 0.150 0.000 2.110 109 E HA -0.178 4.172 4.350 0.001 0.000 0.193 109 E C 2.204 178.859 176.600 0.092 0.000 0.988 109 E CA 1.099 57.564 56.400 0.109 0.000 0.804 109 E CB -0.151 29.592 29.700 0.073 0.000 0.745 109 E HN 0.510 nan 8.360 nan 0.000 0.458 110 L N 0.426 121.693 121.223 0.074 0.000 2.156 110 L HA -0.140 4.200 4.340 0.001 0.000 0.208 110 L C 2.277 179.152 176.870 0.007 0.000 1.095 110 L CA 0.584 55.445 54.840 0.034 0.000 0.770 110 L CB -0.146 41.926 42.059 0.021 0.000 0.914 110 L HN 0.155 nan 8.230 nan 0.000 0.439 111 L N -0.671 120.563 121.223 0.019 0.000 2.027 111 L HA -0.211 4.130 4.340 0.001 0.000 0.206 111 L C 2.215 179.168 176.870 0.138 0.000 1.074 111 L CA 1.058 55.864 54.840 -0.057 0.000 0.745 111 L CB -0.623 41.301 42.059 -0.224 0.000 0.898 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 D N 0.203 120.772 120.400 0.282 0.000 2.104 112 D HA -0.226 4.415 4.640 0.001 0.000 0.194 112 D C 2.114 178.558 176.300 0.240 0.000 0.994 112 D CA 1.293 55.495 54.000 0.336 0.000 0.830 112 D CB -0.096 40.834 40.800 0.217 0.000 0.959 112 D HN 0.191 nan 8.370 nan 0.000 0.452 113 K N 0.412 120.885 120.400 0.120 0.000 2.148 113 K HA -0.045 4.275 4.320 0.001 0.000 0.204 113 K C 2.082 178.688 176.600 0.009 0.000 1.050 113 K CA 0.799 57.123 56.287 0.061 0.000 0.942 113 K CB 0.097 32.616 32.500 0.031 0.000 0.724 113 K HN -0.096 nan 8.250 nan 0.000 0.446 114 S N 0.425 116.084 115.700 -0.068 0.000 2.400 114 S HA -0.115 4.355 4.470 0.001 0.000 0.232 114 S C 1.356 175.776 174.600 -0.300 0.000 1.025 114 S CA 1.141 59.202 58.200 -0.232 0.000 0.993 114 S CB -0.277 62.690 63.200 -0.389 0.000 0.808 114 S HN 0.271 nan 8.310 nan 0.000 0.478 115 F N 2.337 122.239 119.950 -0.081 0.000 2.604 115 F HA 0.050 4.577 4.527 0.000 0.000 0.298 115 F C 1.943 177.701 175.800 -0.070 0.000 1.131 115 F CA 0.183 58.132 58.000 -0.085 0.000 1.457 115 F CB -0.541 38.441 39.000 -0.030 0.000 1.095 115 F HN 0.139 nan 8.300 nan 0.000 0.574 116 N N 0.606 119.355 118.700 0.082 0.000 2.205 116 N HA -0.156 4.584 4.740 0.001 0.000 0.186 116 N C 1.453 176.959 175.510 -0.006 0.000 1.015 116 N CA 1.224 54.297 53.050 0.038 0.000 0.862 116 N CB -0.240 38.260 38.487 0.023 0.000 0.986 116 N HN 0.339 nan 8.380 nan 0.000 0.429 117 K N -0.577 119.779 120.400 -0.075 0.000 2.361 117 K HA 0.271 4.591 4.320 0.001 0.000 0.194 117 K C 0.183 176.652 176.600 -0.220 0.000 1.032 117 K CA 0.236 56.459 56.287 -0.107 0.000 1.048 117 K CB 0.502 32.930 32.500 -0.120 0.000 0.842 117 K HN 0.077 nan 8.250 nan 0.000 0.526 118 M N 2.419 121.825 119.600 -0.323 0.000 2.027 118 M HA 0.264 4.744 4.480 0.001 0.000 0.329 118 M C -0.989 175.279 176.300 -0.052 0.000 0.971 118 M CA -0.383 54.603 55.300 -0.523 0.000 0.933 118 M CB 1.056 33.154 32.600 -0.837 0.000 1.392 118 M HN -0.233 nan 8.290 nan 0.000 0.394 119 K N 1.250 121.684 120.400 0.057 0.000 2.318 119 K HA 0.466 4.786 4.320 0.001 0.000 0.249 119 K C -0.310 176.415 176.600 0.209 0.000 0.942 119 K CA -0.662 55.712 56.287 0.144 0.000 0.808 119 K CB 2.413 34.983 32.500 0.116 0.000 1.189 119 K HN 0.390 nan 8.250 nan 0.000 0.428 120 T N 2.603 117.306 114.554 0.248 0.000 2.851 120 T HA 0.171 4.521 4.350 0.001 0.000 0.298 120 T C -1.544 173.318 174.700 0.271 0.000 0.977 120 T CA -1.456 60.846 62.100 0.336 0.000 1.126 120 T CB 0.438 69.539 68.868 0.389 0.000 0.916 120 T HN 0.274 nan 8.240 nan 0.000 0.529 121 P HA 0.120 nan 4.420 nan 0.000 0.249 121 P C -0.108 177.318 177.300 0.211 0.000 1.229 121 P CA 0.415 63.648 63.100 0.221 0.000 0.788 121 P CB 0.082 31.903 31.700 0.201 0.000 1.072 122 E N -1.536 118.809 120.200 0.243 0.000 2.423 122 E HA 0.300 4.650 4.350 0.001 0.000 0.280 122 E C -1.104 175.551 176.600 0.090 0.000 1.030 122 E CA -1.081 55.398 56.400 0.132 0.000 0.812 122 E CB 0.064 29.835 29.700 0.117 0.000 1.313 122 E HN -0.328 nan 8.360 nan 0.000 0.456 123 N N 1.097 119.778 118.700 -0.032 0.000 2.412 123 N HA 0.231 4.971 4.740 0.001 0.000 0.258 123 N C -0.345 175.182 175.510 0.029 0.000 1.236 123 N CA 0.472 53.467 53.050 -0.093 0.000 0.882 123 N CB -0.007 38.141 38.487 -0.565 0.000 1.066 123 N HN 0.503 nan 8.380 nan 0.000 0.465 124 I N -2.010 118.695 120.570 0.226 0.000 2.802 124 I HA 0.504 4.675 4.170 0.001 0.000 0.298 124 I C -0.818 175.390 176.117 0.151 0.000 1.176 124 I CA -1.183 60.185 61.300 0.113 0.000 1.025 124 I CB 2.149 40.188 38.000 0.067 0.000 1.243 124 I HN 0.270 nan 8.210 nan 0.000 0.424 125 M N 5.882 125.503 119.600 0.035 0.000 2.238 125 M HA 0.645 5.126 4.480 0.001 0.000 0.350 125 M C -1.882 174.362 176.300 -0.095 0.000 1.138 125 M CA -0.339 54.896 55.300 -0.108 0.000 1.040 125 M CB 1.212 33.704 32.600 -0.179 0.000 1.639 125 M HN 0.668 nan 8.290 nan 0.000 0.451 126 L N 4.571 125.688 121.223 -0.176 0.000 2.341 126 L HA 0.685 5.026 4.340 0.001 0.000 0.267 126 L C -1.415 175.305 176.870 -0.249 0.000 1.009 126 L CA -0.745 54.095 54.840 0.000 0.000 0.819 126 L CB 2.134 44.291 42.059 0.163 0.000 1.323 126 L HN 0.671 nan 8.230 nan 0.000 0.425 127 F N 0.559 120.613 119.950 0.175 0.000 2.563 127 F HA 0.684 5.211 4.527 0.001 0.000 0.316 127 F C -0.025 175.738 175.800 -0.061 0.000 1.076 127 F CA -0.653 57.384 58.000 0.061 0.000 0.921 127 F CB 2.087 41.190 39.000 0.171 0.000 1.209 127 F HN 0.260 nan 8.300 nan 0.000 0.462 128 R N 0.477 120.838 120.500 -0.231 0.000 2.626 128 R HA 0.648 4.988 4.340 0.001 0.000 0.274 128 R C -0.976 174.746 176.300 -0.964 0.000 1.031 128 R CA -0.852 54.865 56.100 -0.638 0.000 0.898 128 R CB 2.229 32.397 30.300 -0.221 0.000 1.222 128 R HN 0.897 nan 8.270 nan 0.000 0.455 129 G N 1.842 109.811 108.800 -1.386 0.000 2.388 129 G HA2 0.445 4.405 3.960 0.001 0.000 0.330 129 G HA3 0.445 4.405 3.960 0.001 0.000 0.330 129 G C -1.079 173.578 174.900 -0.404 0.000 1.142 129 G CA -0.232 44.438 45.100 -0.717 0.000 0.908 129 G HN 0.518 nan 8.290 nan 0.000 0.473 130 D N 0.465 120.677 120.400 -0.313 0.000 2.645 130 D HA 0.276 4.916 4.640 0.001 0.000 0.228 130 D C -0.896 175.347 176.300 -0.094 0.000 1.148 130 D CA -0.406 53.444 54.000 -0.249 0.000 0.860 130 D CB 2.891 43.367 40.800 -0.538 0.000 1.548 130 D HN 0.238 nan 8.370 nan 0.000 0.460 131 D N 0.443 120.836 120.400 -0.011 0.000 2.387 131 D HA 0.200 4.841 4.640 0.001 0.000 0.251 131 D C -1.430 174.927 176.300 0.096 0.000 1.141 131 D CA -1.535 52.490 54.000 0.042 0.000 0.987 131 D CB 0.949 41.779 40.800 0.051 0.000 1.116 131 D HN -0.056 nan 8.370 nan 0.000 0.491 132 P HA -0.142 nan 4.420 nan 0.000 0.217 132 P C 0.851 178.265 177.300 0.190 0.000 1.148 132 P CA 1.579 64.767 63.100 0.147 0.000 0.828 132 P CB 0.141 31.933 31.700 0.153 0.000 0.783 133 A N -1.605 121.319 122.820 0.173 0.000 2.121 133 A HA -0.207 4.113 4.320 0.001 0.000 0.218 133 A C 2.104 179.798 177.584 0.183 0.000 1.154 133 A CA 0.946 53.089 52.037 0.176 0.000 0.679 133 A CB -1.783 17.298 19.000 0.135 0.000 0.795 133 A HN 0.192 nan 8.150 nan 0.000 0.458 134 Y N 0.693 121.025 120.300 0.052 0.000 2.241 134 Y HA -0.186 4.365 4.550 0.000 0.000 0.286 134 Y C 1.632 177.534 175.900 0.003 0.000 1.166 134 Y CA 1.912 60.020 58.100 0.014 0.000 1.203 134 Y CB -0.220 38.215 38.460 -0.040 0.000 0.977 134 Y HN 0.255 nan 8.280 nan 0.000 0.529 135 L N -0.256 120.917 121.223 -0.082 0.000 2.492 135 L HA 0.242 4.582 4.340 0.001 0.000 0.223 135 L C 0.965 178.010 176.870 0.291 0.000 1.132 135 L CA 0.479 55.249 54.840 -0.117 0.000 0.850 135 L CB -0.687 41.070 42.059 -0.503 0.000 0.966 135 L HN 0.420 nan 8.230 nan 0.000 0.454 136 G N -1.135 107.849 108.800 0.306 0.000 2.317 136 G HA2 -0.086 3.874 3.960 0.001 0.000 0.445 136 G HA3 -0.086 3.874 3.960 0.001 0.000 0.445 136 G C 0.427 175.486 174.900 0.266 0.000 1.486 136 G CA -0.176 45.117 45.100 0.321 0.000 0.991 136 G HN -0.014 nan 8.290 nan 0.000 0.660 137 T N -1.462 113.179 114.554 0.144 0.000 2.803 137 T HA -0.158 4.192 4.350 0.001 0.000 0.269 137 T C 1.932 176.659 174.700 0.045 0.000 1.052 137 T CA 2.217 64.370 62.100 0.087 0.000 1.136 137 T CB -0.250 68.646 68.868 0.046 0.000 0.864 137 T HN 0.937 nan 8.240 nan 0.000 0.467 138 E N 0.814 121.000 120.200 -0.024 0.000 2.338 138 E HA -0.086 4.264 4.350 0.001 0.000 0.197 138 E C 1.285 177.689 176.600 -0.326 0.000 1.007 138 E CA 0.748 57.019 56.400 -0.215 0.000 0.849 138 E CB -0.551 28.934 29.700 -0.359 0.000 0.774 138 E HN 0.635 nan 8.360 nan 0.000 0.506 139 F N 1.323 121.303 119.950 0.049 0.000 2.776 139 F HA 0.192 4.719 4.527 0.000 0.000 0.300 139 F C 2.607 178.444 175.800 0.061 0.000 1.116 139 F CA 0.059 58.097 58.000 0.064 0.000 1.375 139 F CB -0.013 39.043 39.000 0.092 0.000 1.109 139 F HN -0.013 nan 8.300 nan 0.000 0.585 140 Q N 1.222 121.134 119.800 0.185 0.000 2.030 140 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 140 Q C 0.398 176.459 176.000 0.101 0.000 0.986 140 Q CA 2.103 57.987 55.803 0.135 0.000 0.843 140 Q CB -0.181 28.614 28.738 0.095 0.000 0.904 140 Q HN 0.466 nan 8.270 nan 0.000 0.420 141 N N -1.125 117.617 118.700 0.070 0.000 2.401 141 N HA 0.070 4.810 4.740 0.001 0.000 0.264 141 N C -0.092 175.446 175.510 0.047 0.000 1.238 141 N CA 0.421 53.502 53.050 0.053 0.000 0.889 141 N CB 1.153 39.660 38.487 0.033 0.000 1.196 141 N HN 0.228 nan 8.380 nan 0.000 0.511 142 T N -3.292 111.303 114.554 0.069 0.000 2.966 142 T HA 0.084 4.434 4.350 0.001 0.000 0.254 142 T C 1.338 176.114 174.700 0.126 0.000 0.961 142 T CA -0.228 61.910 62.100 0.063 0.000 0.915 142 T CB -0.058 68.806 68.868 -0.005 0.000 1.186 142 T HN 0.020 nan 8.240 nan 0.000 0.505 143 L N 0.988 122.329 121.223 0.197 0.000 2.141 143 L HA 0.454 4.794 4.340 0.001 0.000 0.209 143 L C 0.281 177.238 176.870 0.145 0.000 1.094 143 L CA 1.378 56.360 54.840 0.236 0.000 0.763 143 L CB -0.324 41.887 42.059 0.253 0.000 0.908 143 L HN 0.346 nan 8.230 nan 0.000 0.437 144 L N 0.304 121.590 121.223 0.105 0.000 2.313 144 L HA 0.339 4.679 4.340 0.001 0.000 0.283 144 L C 0.071 176.975 176.870 0.057 0.000 1.013 144 L CA -0.733 54.149 54.840 0.071 0.000 0.816 144 L CB 1.200 43.294 42.059 0.058 0.000 1.236 144 L HN 0.034 nan 8.230 nan 0.000 0.419 145 N N 0.227 118.955 118.700 0.046 0.000 2.328 145 N HA 0.072 4.812 4.740 0.001 0.000 0.277 145 N C 1.109 176.636 175.510 0.027 0.000 1.286 145 N CA 0.132 53.203 53.050 0.035 0.000 0.949 145 N CB 0.681 39.186 38.487 0.031 0.000 1.136 145 N HN 0.631 nan 8.380 nan 0.000 0.550 146 S N -0.757 114.956 115.700 0.021 0.000 2.522 146 S HA 0.050 4.520 4.470 0.001 0.000 0.227 146 S C 0.791 175.399 174.600 0.014 0.000 0.986 146 S CA 0.390 58.600 58.200 0.017 0.000 0.929 146 S CB -0.138 63.071 63.200 0.014 0.000 0.769 146 S HN 0.398 nan 8.310 nan 0.000 0.529 147 N N 1.481 120.188 118.700 0.013 0.000 2.398 147 N HA 0.133 4.873 4.740 0.001 0.000 0.188 147 N C 1.256 176.771 175.510 0.008 0.000 1.122 147 N CA 0.735 53.790 53.050 0.009 0.000 0.866 147 N CB 0.196 38.687 38.487 0.006 0.000 0.970 147 N HN 0.677 nan 8.380 nan 0.000 0.462 148 G N 1.370 110.177 108.800 0.012 0.000 2.155 148 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 148 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 148 G C 0.346 175.250 174.900 0.007 0.000 0.983 148 G CA 1.079 46.186 45.100 0.011 0.000 0.676 148 G HN 0.506 nan 8.290 nan 0.000 0.528 149 T N -1.141 113.417 114.554 0.007 0.000 2.867 149 T HA 0.691 5.042 4.350 0.001 0.000 0.282 149 T C 0.580 175.284 174.700 0.007 0.000 1.000 149 T CA -1.150 60.948 62.100 -0.002 0.000 1.042 149 T CB 1.750 70.614 68.868 -0.007 0.000 0.973 149 T HN 0.340 nan 8.240 nan 0.000 0.465 150 I N 3.859 124.425 120.570 -0.007 0.000 2.668 150 I HA 0.031 4.202 4.170 0.001 0.000 0.285 150 I C 1.201 177.342 176.117 0.041 0.000 1.168 150 I CA -0.087 61.223 61.300 0.015 0.000 1.424 150 I CB -0.358 37.621 38.000 -0.035 0.000 1.377 150 I HN 0.833 nan 8.210 nan 0.000 0.560 151 N N 6.122 124.871 118.700 0.082 0.000 2.429 151 N HA -0.057 4.683 4.740 0.001 0.000 0.271 151 N C 0.896 176.494 175.510 0.147 0.000 1.272 151 N CA 0.198 53.307 53.050 0.098 0.000 0.921 151 N CB 0.648 39.196 38.487 0.102 0.000 1.128 151 N HN 0.440 nan 8.380 nan 0.000 0.481 152 K N 1.817 122.294 120.400 0.128 0.000 2.147 152 K HA -0.083 4.237 4.320 0.001 0.000 0.205 152 K C 1.652 178.385 176.600 0.221 0.000 1.049 152 K CA 1.404 57.806 56.287 0.191 0.000 0.936 152 K CB 0.133 32.710 32.500 0.129 0.000 0.722 152 K HN 0.509 nan 8.250 nan 0.000 0.446 153 T N 0.105 114.746 114.554 0.146 0.000 2.737 153 T HA -0.108 4.243 4.350 0.001 0.000 0.265 153 T C 1.807 176.592 174.700 0.143 0.000 1.038 153 T CA 1.315 63.483 62.100 0.113 0.000 1.144 153 T CB -0.223 68.686 68.868 0.069 0.000 0.866 153 T HN 0.336 nan 8.240 nan 0.000 0.434 154 A N 1.012 123.944 122.820 0.187 0.000 1.933 154 A HA -0.050 4.270 4.320 0.001 0.000 0.218 154 A C 1.988 179.796 177.584 0.374 0.000 1.175 154 A CA 1.417 53.628 52.037 0.290 0.000 0.628 154 A CB -0.937 18.250 19.000 0.311 0.000 0.814 154 A HN 0.524 nan 8.150 nan 0.000 0.444 155 F N 1.191 121.232 119.950 0.152 0.000 2.126 155 F HA -0.156 4.371 4.527 0.001 0.000 0.299 155 F C 2.108 177.963 175.800 0.093 0.000 1.096 155 F CA 2.078 60.136 58.000 0.096 0.000 1.255 155 F CB -0.193 38.841 39.000 0.056 0.000 0.997 155 F HN 0.228 nan 8.300 nan 0.000 0.479 156 E N 0.668 120.782 120.200 -0.144 0.000 2.110 156 E HA -0.159 4.191 4.350 0.001 0.000 0.193 156 E C 2.158 178.678 176.600 -0.134 0.000 0.988 156 E CA 0.959 57.210 56.400 -0.248 0.000 0.804 156 E CB -0.342 29.317 29.700 -0.068 0.000 0.745 156 E HN 0.423 nan 8.360 nan 0.000 0.458 157 K N 0.672 121.087 120.400 0.025 0.000 2.057 157 K HA 0.003 4.324 4.320 0.001 0.000 0.206 157 K C 2.112 178.814 176.600 0.170 0.000 1.050 157 K CA 1.019 57.368 56.287 0.102 0.000 0.935 157 K CB -0.421 32.170 32.500 0.152 0.000 0.715 157 K HN 0.076 nan 8.250 nan 0.000 0.439 158 A N 1.711 124.650 122.820 0.200 0.000 1.933 158 A HA -0.189 4.131 4.320 0.001 0.000 0.218 158 A C 2.201 179.770 177.584 -0.025 0.000 1.175 158 A CA 1.707 53.742 52.037 -0.004 0.000 0.628 158 A CB -0.324 18.542 19.000 -0.224 0.000 0.814 158 A HN 0.251 nan 8.150 nan 0.000 0.444 159 K N -0.574 119.716 120.400 -0.185 0.000 2.057 159 K HA -0.016 4.304 4.320 0.001 0.000 0.206 159 K C 2.253 178.780 176.600 -0.121 0.000 1.050 159 K CA 1.047 57.209 56.287 -0.209 0.000 0.935 159 K CB -0.269 31.976 32.500 -0.425 0.000 0.715 159 K HN 0.427 nan 8.250 nan 0.000 0.439 160 A N 1.250 124.000 122.820 -0.118 0.000 1.902 160 A HA -0.206 4.115 4.320 0.001 0.000 0.217 160 A C 1.971 179.477 177.584 -0.131 0.000 1.181 160 A CA 1.675 53.652 52.037 -0.100 0.000 0.623 160 A CB -0.358 18.594 19.000 -0.080 0.000 0.818 160 A HN 0.243 nan 8.150 nan 0.000 0.443 161 K N -2.296 117.995 120.400 -0.182 0.000 2.097 161 K HA -0.078 4.242 4.320 0.001 0.000 0.205 161 K C 0.953 177.225 176.600 -0.548 0.000 1.050 161 K CA 1.640 57.679 56.287 -0.413 0.000 0.938 161 K CB -0.130 32.018 32.500 -0.587 0.000 0.718 161 K HN 0.434 nan 8.250 nan 0.000 0.442 162 F N -0.396 119.492 119.950 -0.103 0.000 2.747 162 F HA 0.206 4.734 4.527 0.000 0.000 0.305 162 F C 0.163 175.876 175.800 -0.144 0.000 1.065 162 F CA -0.776 57.147 58.000 -0.130 0.000 1.230 162 F CB 0.033 38.948 39.000 -0.140 0.000 1.027 162 F HN -0.119 nan 8.300 nan 0.000 0.607 163 L N 1.996 123.242 121.223 0.038 0.000 2.499 163 L HA 0.090 4.430 4.340 0.001 0.000 0.273 163 L C 0.509 177.336 176.870 -0.071 0.000 1.195 163 L CA 0.486 55.306 54.840 -0.033 0.000 0.882 163 L CB -0.468 41.565 42.059 -0.043 0.000 1.133 163 L HN 0.489 nan 8.230 nan 0.000 0.483 164 N N 1.262 119.873 118.700 -0.147 0.000 2.741 164 N HA -0.232 4.509 4.740 0.001 0.000 0.250 164 N C -0.968 174.486 175.510 -0.094 0.000 1.115 164 N CA 1.055 54.031 53.050 -0.122 0.000 0.724 164 N CB -0.863 37.646 38.487 0.037 0.000 1.090 164 N HN 0.623 nan 8.380 nan 0.000 0.558 165 K N 0.022 120.283 120.400 -0.231 0.000 2.340 165 K HA 0.388 4.708 4.320 0.001 0.000 0.244 165 K C -0.999 175.544 176.600 -0.095 0.000 0.973 165 K CA -0.903 55.340 56.287 -0.073 0.000 0.828 165 K CB 1.311 33.791 32.500 -0.033 0.000 1.226 165 K HN -0.070 nan 8.250 nan 0.000 0.437 166 D N 1.198 121.616 120.400 0.031 0.000 2.313 166 D HA 0.236 4.876 4.640 0.001 0.000 0.247 166 D C -0.556 175.651 176.300 -0.154 0.000 1.094 166 D CA 0.002 53.986 54.000 -0.026 0.000 0.925 166 D CB 0.984 41.787 40.800 0.005 0.000 1.188 166 D HN 0.245 nan 8.370 nan 0.000 0.430 167 R N 1.463 121.743 120.500 -0.367 0.000 2.628 167 R HA 0.544 4.885 4.340 0.001 0.000 0.288 167 R C -1.735 174.225 176.300 -0.566 0.000 0.980 167 R CA -0.863 54.947 56.100 -0.483 0.000 0.891 167 R CB 1.025 30.908 30.300 -0.696 0.000 1.188 167 R HN 0.302 nan 8.270 nan 0.000 0.450 168 L N 2.967 123.940 121.223 -0.418 0.000 2.296 168 L HA 0.503 4.843 4.340 0.001 0.000 0.286 168 L C -1.081 175.506 176.870 -0.472 0.000 1.023 168 L CA -0.247 54.310 54.840 -0.471 0.000 0.812 168 L CB 1.584 43.317 42.059 -0.543 0.000 1.223 168 L HN 0.667 nan 8.230 nan 0.000 0.421 169 E N 3.178 123.159 120.200 -0.365 0.000 2.129 169 E HA 0.238 4.588 4.350 0.001 0.000 0.268 169 E C -0.503 175.938 176.600 -0.264 0.000 0.900 169 E CA -0.125 56.154 56.400 -0.202 0.000 0.755 169 E CB 0.786 30.517 29.700 0.052 0.000 1.117 169 E HN 0.552 nan 8.360 nan 0.000 0.410 170 Y N 2.298 122.564 120.300 -0.057 0.000 2.337 170 Y HA 0.193 4.744 4.550 0.000 0.000 0.293 170 Y C 1.503 177.380 175.900 -0.039 0.000 1.123 170 Y CA 1.124 59.205 58.100 -0.033 0.000 1.201 170 Y CB -0.212 38.261 38.460 0.022 0.000 1.011 170 Y HN 0.570 nan 8.280 nan 0.000 0.545 171 G N -1.542 107.345 108.800 0.144 0.000 2.616 171 G HA2 0.216 4.176 3.960 0.001 0.000 0.268 171 G HA3 0.216 4.176 3.960 0.001 0.000 0.268 171 G C -1.067 173.823 174.900 -0.017 0.000 1.213 171 G CA -0.547 44.609 45.100 0.094 0.000 0.926 171 G HN 0.070 nan 8.290 nan 0.000 0.523 172 Y N -1.117 119.286 120.300 0.172 0.000 2.426 172 Y HA 0.308 4.858 4.550 0.000 0.000 0.344 172 Y C 0.941 176.908 175.900 0.112 0.000 1.256 172 Y CA 0.243 58.403 58.100 0.098 0.000 1.451 172 Y CB 0.676 39.153 38.460 0.028 0.000 1.342 172 Y HN 0.125 nan 8.280 nan 0.000 0.600 173 I N 1.751 122.434 120.570 0.189 0.000 2.390 173 I HA 0.196 4.367 4.170 0.001 0.000 0.283 173 I C -0.604 175.590 176.117 0.129 0.000 1.016 173 I CA -0.426 60.925 61.300 0.086 0.000 1.151 173 I CB 0.965 38.880 38.000 -0.141 0.000 1.293 173 I HN 0.498 nan 8.210 nan 0.000 0.458 174 S N 4.411 120.232 115.700 0.201 0.000 2.505 174 S HA 0.455 4.926 4.470 0.001 0.000 0.276 174 S C 0.359 175.057 174.600 0.162 0.000 1.274 174 S CA -0.518 57.812 58.200 0.217 0.000 1.053 174 S CB 0.937 64.292 63.200 0.257 0.000 0.919 174 S HN 0.788 nan 8.310 nan 0.000 0.490 175 T N -0.408 114.260 114.554 0.191 0.000 2.716 175 T HA 0.776 5.126 4.350 0.001 0.000 0.286 175 T C -0.443 174.449 174.700 0.320 0.000 1.052 175 T CA -0.837 61.403 62.100 0.235 0.000 1.024 175 T CB 1.755 70.748 68.868 0.209 0.000 1.349 175 T HN 0.437 nan 8.240 nan 0.000 0.525 176 S N -1.031 114.919 115.700 0.417 0.000 2.570 176 S HA 0.528 4.999 4.470 0.001 0.000 0.286 176 S C 0.724 175.603 174.600 0.466 0.000 1.099 176 S CA -0.994 57.457 58.200 0.417 0.000 0.913 176 S CB 1.137 64.602 63.200 0.442 0.000 1.085 176 S HN 0.712 nan 8.310 nan 0.000 0.480 177 L N 2.078 123.537 121.223 0.394 0.000 2.376 177 L HA 0.153 4.494 4.340 0.001 0.000 0.219 177 L C 0.556 177.695 176.870 0.448 0.000 1.133 177 L CA 0.876 55.959 54.840 0.405 0.000 0.816 177 L CB -0.278 41.897 42.059 0.193 0.000 0.933 177 L HN 0.520 nan 8.230 nan 0.000 0.449 178 M N -1.802 117.957 119.600 0.266 0.000 2.664 178 M HA 0.222 4.703 4.480 0.001 0.000 0.279 178 M C -0.595 175.517 176.300 -0.313 0.000 1.275 178 M CA -0.714 54.512 55.300 -0.123 0.000 0.829 178 M CB 1.750 34.293 32.600 -0.096 0.000 1.727 178 M HN -0.284 nan 8.290 nan 0.000 0.459 179 N N 2.049 120.305 118.700 -0.739 0.000 2.739 179 N HA 0.266 5.006 4.740 0.001 0.000 0.266 179 N C -1.025 174.350 175.510 -0.225 0.000 1.168 179 N CA -0.267 52.595 53.050 -0.313 0.000 1.055 179 N CB -0.257 37.995 38.487 -0.391 0.000 1.393 179 N HN 0.513 nan 8.380 nan 0.000 0.514 180 V N 0.843 120.532 119.914 -0.376 0.000 3.003 180 V HA 0.199 4.320 4.120 0.001 0.000 0.305 180 V C 1.520 177.338 176.094 -0.459 0.000 1.078 180 V CA -0.012 62.030 62.300 -0.431 0.000 1.083 180 V CB 0.738 32.295 31.823 -0.443 0.000 1.039 180 V HN 0.521 nan 8.190 nan 0.000 0.481 181 S N -0.009 115.520 115.700 -0.285 0.000 2.447 181 S HA -0.225 4.245 4.470 0.001 0.000 0.233 181 S C 1.662 176.133 174.600 -0.215 0.000 1.006 181 S CA 1.326 59.409 58.200 -0.196 0.000 0.957 181 S CB -0.592 62.532 63.200 -0.126 0.000 0.773 181 S HN 0.978 nan 8.310 nan 0.000 0.507 182 Q N 2.696 122.302 119.800 -0.323 0.000 2.045 182 Q HA -0.150 4.191 4.340 0.001 0.000 0.206 182 Q C 1.160 177.057 176.000 -0.171 0.000 0.991 182 Q CA 1.984 57.626 55.803 -0.269 0.000 0.851 182 Q CB -0.739 27.800 28.738 -0.331 0.000 0.911 182 Q HN 0.873 nan 8.270 nan 0.000 0.418 183 F N -2.456 117.475 119.950 -0.032 0.000 2.986 183 F HA 0.700 5.228 4.527 0.000 0.000 0.297 183 F C 0.968 176.747 175.800 -0.036 0.000 1.210 183 F CA -0.253 57.728 58.000 -0.033 0.000 1.346 183 F CB -0.230 38.752 39.000 -0.029 0.000 1.007 183 F HN 0.081 nan 8.300 nan 0.000 0.512 184 A N 0.772 123.642 122.820 0.083 0.000 2.030 184 A HA 0.251 4.571 4.320 0.001 0.000 0.215 184 A C 2.289 179.898 177.584 0.042 0.000 1.164 184 A CA 0.881 52.949 52.037 0.052 0.000 0.697 184 A CB -0.967 18.024 19.000 -0.015 0.000 0.827 184 A HN 0.592 nan 8.150 nan 0.000 0.457 185 G N -0.268 108.555 108.800 0.038 0.000 2.598 185 G HA2 -0.022 3.938 3.960 0.001 0.000 0.215 185 G HA3 -0.022 3.938 3.960 0.001 0.000 0.215 185 G C 0.888 175.810 174.900 0.036 0.000 1.131 185 G CA -0.258 44.859 45.100 0.029 0.000 0.785 185 G HN 0.434 nan 8.290 nan 0.000 0.539 186 R N 0.548 121.083 120.500 0.058 0.000 2.390 186 R HA 0.168 4.508 4.340 0.001 0.000 0.291 186 R C -1.583 174.724 176.300 0.011 0.000 1.070 186 R CA -1.447 54.674 56.100 0.036 0.000 1.014 186 R CB 1.194 31.516 30.300 0.037 0.000 1.007 186 R HN 0.072 nan 8.270 nan 0.000 0.466 187 P HA 0.009 nan 4.420 nan 0.000 0.236 187 P C 0.074 177.359 177.300 -0.025 0.000 1.177 187 P CA 1.012 64.110 63.100 -0.003 0.000 0.773 187 P CB 0.468 32.179 31.700 0.018 0.000 0.878 188 I N 0.923 121.460 120.570 -0.056 0.000 2.447 188 I HA 0.300 4.471 4.170 0.001 0.000 0.287 188 I C -0.255 175.758 176.117 -0.173 0.000 1.023 188 I CA -1.014 60.226 61.300 -0.100 0.000 1.083 188 I CB 2.113 40.051 38.000 -0.103 0.000 1.245 188 I HN -0.295 nan 8.210 nan 0.000 0.434 189 I N 4.980 125.458 120.570 -0.153 0.000 2.378 189 I HA 0.365 4.536 4.170 0.001 0.000 0.291 189 I C 0.081 176.050 176.117 -0.247 0.000 0.992 189 I CA -0.348 60.843 61.300 -0.181 0.000 1.154 189 I CB 1.566 39.538 38.000 -0.047 0.000 1.315 189 I HN 0.481 nan 8.210 nan 0.000 0.448 190 T N 6.639 120.954 114.554 -0.398 0.000 2.794 190 T HA 0.406 4.757 4.350 0.001 0.000 0.280 190 T C 0.078 174.377 174.700 -0.668 0.000 0.987 190 T CA -0.797 60.941 62.100 -0.603 0.000 0.993 190 T CB 1.386 69.699 68.868 -0.925 0.000 0.939 190 T HN 0.339 nan 8.240 nan 0.000 0.449 191 K N 2.993 123.002 120.400 -0.652 0.000 2.316 191 K HA 0.406 4.726 4.320 0.001 0.000 0.267 191 K C -0.996 175.184 176.600 -0.701 0.000 1.025 191 K CA -0.391 55.473 56.287 -0.705 0.000 0.896 191 K CB 0.998 33.192 32.500 -0.510 0.000 1.124 191 K HN 0.477 nan 8.250 nan 0.000 0.451 192 F N 2.521 122.210 119.950 -0.435 0.000 2.408 192 F HA 0.245 4.772 4.527 0.001 0.000 0.344 192 F C 0.772 176.360 175.800 -0.354 0.000 1.112 192 F CA -0.784 57.007 58.000 -0.348 0.000 1.096 192 F CB 1.117 39.936 39.000 -0.301 0.000 1.129 192 F HN 0.097 nan 8.300 nan 0.000 0.486 193 K N 4.014 124.287 120.400 -0.212 0.000 2.264 193 K HA 0.459 4.779 4.320 0.001 0.000 0.277 193 K C -1.059 175.430 176.600 -0.184 0.000 1.067 193 K CA -0.483 55.478 56.287 -0.544 0.000 0.900 193 K CB 1.653 33.477 32.500 -1.126 0.000 1.124 193 K HN 0.326 nan 8.250 nan 0.000 0.469 194 V N 2.621 122.579 119.914 0.073 0.000 2.384 194 V HA 0.303 4.423 4.120 0.001 0.000 0.287 194 V C 0.298 176.596 176.094 0.340 0.000 1.020 194 V CA -0.985 61.425 62.300 0.184 0.000 0.850 194 V CB 1.312 33.215 31.823 0.132 0.000 0.987 194 V HN 0.853 nan 8.190 nan 0.000 0.436 195 A N 4.387 127.381 122.820 0.290 0.000 2.386 195 A HA 0.412 4.732 4.320 0.001 0.000 0.248 195 A C 0.417 178.077 177.584 0.126 0.000 1.082 195 A CA -0.287 51.874 52.037 0.208 0.000 0.789 195 A CB 0.179 19.271 19.000 0.154 0.000 1.025 195 A HN 0.894 nan 8.150 nan 0.000 0.490 196 K N 0.485 120.925 120.400 0.065 0.000 2.550 196 K HA 0.231 4.551 4.320 0.001 0.000 0.280 196 K C 1.221 177.870 176.600 0.082 0.000 0.987 196 K CA 1.329 57.662 56.287 0.076 0.000 1.048 196 K CB -0.190 32.331 32.500 0.035 0.000 0.879 196 K HN 1.708 nan 8.250 nan 0.000 0.491 197 G N 2.047 110.908 108.800 0.102 0.000 2.205 197 G HA2 -0.268 3.692 3.960 0.001 0.000 0.261 197 G HA3 -0.268 3.692 3.960 0.001 0.000 0.261 197 G C -0.040 174.914 174.900 0.090 0.000 0.980 197 G CA 0.345 45.499 45.100 0.089 0.000 0.632 197 G HN 0.649 nan 8.290 nan 0.000 0.533 198 S N 0.703 116.464 115.700 0.101 0.000 2.585 198 S HA 0.410 4.880 4.470 0.001 0.000 0.273 198 S C 0.605 175.266 174.600 0.101 0.000 1.339 198 S CA -0.230 58.021 58.200 0.084 0.000 1.028 198 S CB 0.974 64.225 63.200 0.085 0.000 0.906 198 S HN 0.442 nan 8.310 nan 0.000 0.528 199 K N 1.752 122.188 120.400 0.060 0.000 2.436 199 K HA 0.406 4.726 4.320 0.001 0.000 0.282 199 K C -0.307 176.375 176.600 0.136 0.000 1.044 199 K CA 0.100 56.446 56.287 0.098 0.000 1.028 199 K CB 0.258 32.711 32.500 -0.077 0.000 0.919 199 K HN 0.650 nan 8.250 nan 0.000 0.474 200 A N 2.107 125.124 122.820 0.329 0.000 2.560 200 A HA 0.566 4.886 4.320 0.001 0.000 0.300 200 A C -0.870 176.912 177.584 0.330 0.000 1.062 200 A CA -0.580 51.670 52.037 0.355 0.000 0.767 200 A CB 1.483 20.649 19.000 0.277 0.000 1.288 200 A HN 0.690 nan 8.150 nan 0.000 0.396 201 G N 0.343 109.329 108.800 0.310 0.000 2.707 201 G HA2 0.524 4.484 3.960 0.001 0.000 0.299 201 G HA3 0.524 4.484 3.960 0.001 0.000 0.299 201 G C -1.268 173.842 174.900 0.350 0.000 1.442 201 G CA -0.479 44.714 45.100 0.155 0.000 1.009 201 G HN 1.001 nan 8.290 nan 0.000 0.515 202 Y N 4.512 125.065 120.300 0.421 0.000 2.613 202 Y HA 0.295 4.846 4.550 0.000 0.000 0.354 202 Y C 1.541 177.627 175.900 0.310 0.000 1.063 202 Y CA -0.810 57.484 58.100 0.323 0.000 1.384 202 Y CB 0.419 39.023 38.460 0.239 0.000 1.199 202 Y HN 0.531 nan 8.280 nan 0.000 0.517 203 I N -0.136 120.381 120.570 -0.088 0.000 3.883 203 I HA 0.131 4.301 4.170 0.001 0.000 0.326 203 I C 1.445 177.364 176.117 -0.331 0.000 1.283 203 I CA 0.270 61.509 61.300 -0.101 0.000 1.161 203 I CB 0.080 38.058 38.000 -0.036 0.000 1.012 203 I HN 0.373 nan 8.210 nan 0.000 0.421 204 D N 2.967 122.972 120.400 -0.658 0.000 2.149 204 D HA -0.158 4.483 4.640 0.001 0.000 0.194 204 D C -0.447 175.630 176.300 -0.372 0.000 1.001 204 D CA 2.094 55.771 54.000 -0.538 0.000 0.849 204 D CB -0.724 39.627 40.800 -0.750 0.000 0.939 204 D HN 0.295 nan 8.370 nan 0.000 0.449 205 P HA -0.074 nan 4.420 nan 0.000 0.219 205 P C 1.170 178.258 177.300 -0.355 0.000 1.146 205 P CA 1.115 63.960 63.100 -0.426 0.000 0.808 205 P CB -0.201 31.039 31.700 -0.766 0.000 0.779 206 I N -6.330 114.036 120.570 -0.340 0.000 4.082 206 I HA 0.270 4.440 4.170 0.001 0.000 0.337 206 I C 0.637 176.689 176.117 -0.109 0.000 1.352 206 I CA -0.367 60.829 61.300 -0.174 0.000 1.097 206 I CB 0.054 37.999 38.000 -0.092 0.000 1.048 206 I HN -0.259 nan 8.210 nan 0.000 0.393 207 S N 1.667 117.301 115.700 -0.111 0.000 2.568 207 S HA 0.394 4.864 4.470 0.001 0.000 0.282 207 S C 1.482 176.024 174.600 -0.096 0.000 1.338 207 S CA 0.368 58.542 58.200 -0.044 0.000 1.045 207 S CB 1.288 64.489 63.200 0.003 0.000 0.873 207 S HN 0.499 nan 8.310 nan 0.000 0.516 208 A N 4.025 126.754 122.820 -0.151 0.000 2.168 208 A HA 0.271 4.591 4.320 0.001 0.000 0.215 208 A C 0.167 177.335 177.584 -0.693 0.000 1.152 208 A CA 0.579 52.352 52.037 -0.440 0.000 0.716 208 A CB -0.356 18.282 19.000 -0.603 0.000 0.794 208 A HN 0.666 nan 8.150 nan 0.000 0.465 209 F N -1.613 118.311 119.950 -0.044 0.000 2.561 209 F HA 0.675 5.202 4.527 0.001 0.000 0.321 209 F C 0.415 176.186 175.800 -0.049 0.000 1.065 209 F CA -0.860 57.115 58.000 -0.041 0.000 0.934 209 F CB 1.708 40.687 39.000 -0.035 0.000 1.215 209 F HN 0.025 nan 8.300 nan 0.000 0.471 210 A N 0.369 123.275 122.820 0.144 0.000 2.320 210 A HA 0.643 4.964 4.320 0.001 0.000 0.334 210 A C 0.715 178.320 177.584 0.036 0.000 1.147 210 A CA -0.033 52.034 52.037 0.051 0.000 0.820 210 A CB 0.607 19.620 19.000 0.023 0.000 1.218 210 A HN 1.611 nan 8.150 nan 0.000 0.482 211 G N 0.000 108.804 108.800 0.007 0.000 2.176 211 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 211 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 211 G C 0.533 175.411 174.900 -0.036 0.000 0.979 211 G CA 0.736 45.826 45.100 -0.017 0.000 0.641 211 G HN 0.756 nan 8.290 nan 0.000 0.530 212 Q N -0.413 119.378 119.800 -0.015 0.000 2.392 212 Q HA 0.482 4.822 4.340 0.001 0.000 0.203 212 Q C 1.434 177.458 176.000 0.040 0.000 0.917 212 Q CA 0.118 55.911 55.803 -0.017 0.000 0.939 212 Q CB 0.315 29.065 28.738 0.020 0.000 1.063 212 Q HN 0.693 nan 8.270 nan 0.000 0.516 213 L N 2.469 123.729 121.223 0.061 0.000 3.833 213 L HA -0.245 4.095 4.340 0.001 0.000 0.447 213 L C 0.070 177.054 176.870 0.191 0.000 1.213 213 L CA 0.290 55.242 54.840 0.187 0.000 0.801 213 L CB -1.486 40.693 42.059 0.200 0.000 1.676 213 L HN 0.341 nan 8.230 nan 0.000 0.883 214 E N 1.318 121.504 120.200 -0.023 0.000 2.290 214 E HA 0.288 4.638 4.350 0.001 0.000 0.277 214 E C 0.046 176.667 176.600 0.034 0.000 1.035 214 E CA -0.374 56.047 56.400 0.035 0.000 0.873 214 E CB 0.601 30.309 29.700 0.013 0.000 1.029 214 E HN 0.169 nan 8.360 nan 0.000 0.419 215 M N 5.214 124.943 119.600 0.215 0.000 2.181 215 M HA 0.268 4.749 4.480 0.001 0.000 0.323 215 M C -0.906 175.529 176.300 0.224 0.000 1.004 215 M CA -1.025 54.443 55.300 0.280 0.000 0.941 215 M CB 1.255 34.083 32.600 0.380 0.000 1.579 215 M HN 0.508 nan 8.290 nan 0.000 0.427 216 L N 4.851 126.201 121.223 0.212 0.000 2.307 216 L HA 0.619 4.960 4.340 0.001 0.000 0.282 216 L C -1.179 175.896 176.870 0.341 0.000 1.051 216 L CA -0.128 54.845 54.840 0.223 0.000 0.804 216 L CB 0.940 43.069 42.059 0.117 0.000 1.197 216 L HN 0.628 nan 8.230 nan 0.000 0.431 217 L N 6.068 127.409 121.223 0.197 0.000 2.330 217 L HA 0.644 4.984 4.340 0.001 0.000 0.271 217 L C -2.105 174.664 176.870 -0.168 0.000 1.013 217 L CA -2.019 52.813 54.840 -0.013 0.000 0.816 217 L CB 1.742 43.719 42.059 -0.137 0.000 1.287 217 L HN 0.511 nan 8.230 nan 0.000 0.435 218 P HA 0.094 nan 4.420 nan 0.000 0.272 218 P C -1.073 176.081 177.300 -0.244 0.000 1.230 218 P CA -0.508 62.195 63.100 -0.661 0.000 0.788 218 P CB 0.530 31.702 31.700 -0.880 0.000 0.949 219 R N 0.857 121.172 120.500 -0.310 0.000 2.707 219 R HA 0.122 4.462 4.340 0.001 0.000 0.270 219 R C 0.518 176.752 176.300 -0.109 0.000 1.083 219 R CA -0.296 55.578 56.100 -0.377 0.000 1.182 219 R CB -0.335 29.486 30.300 -0.798 0.000 1.084 219 R HN 0.615 nan 8.270 nan 0.000 0.528 220 H N -0.753 118.225 119.070 -0.153 0.000 2.791 220 H HA -0.129 4.428 4.556 0.001 0.000 0.302 220 H C -1.136 174.117 175.328 -0.126 0.000 1.198 220 H CA 0.916 56.894 56.048 -0.116 0.000 1.145 220 H CB -0.837 28.892 29.762 -0.055 0.000 1.385 220 H HN 0.679 nan 8.280 nan 0.000 0.409 221 S N 0.346 115.971 115.700 -0.125 0.000 2.585 221 S HA 0.421 4.892 4.470 0.001 0.000 0.277 221 S C 0.447 174.986 174.600 -0.101 0.000 1.241 221 S CA -0.359 57.788 58.200 -0.088 0.000 1.041 221 S CB 2.115 65.263 63.200 -0.086 0.000 0.987 221 S HN 0.341 nan 8.310 nan 0.000 0.512 222 T N 3.003 117.522 114.554 -0.057 0.000 2.823 222 T HA 0.627 4.977 4.350 0.001 0.000 0.279 222 T C -1.078 173.666 174.700 0.072 0.000 0.998 222 T CA -0.441 61.607 62.100 -0.086 0.000 0.994 222 T CB 0.497 69.309 68.868 -0.093 0.000 0.960 222 T HN 0.581 nan 8.240 nan 0.000 0.448 223 Y N -0.365 119.940 120.300 0.008 0.000 2.581 223 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 223 Y C -0.665 175.307 175.900 0.119 0.000 1.036 223 Y CA -1.399 56.750 58.100 0.081 0.000 1.042 223 Y CB 1.262 39.815 38.460 0.155 0.000 1.289 223 Y HN 0.639 nan 8.280 nan 0.000 0.471 224 H N 2.915 122.097 119.070 0.185 0.000 2.481 224 H HA 0.488 5.044 4.556 0.001 0.000 0.333 224 H C -1.223 174.182 175.328 0.129 0.000 1.066 224 H CA -0.831 55.269 56.048 0.087 0.000 1.209 224 H CB 1.422 31.214 29.762 0.050 0.000 1.445 224 H HN 0.833 nan 8.280 nan 0.000 0.488 225 I N 5.763 126.142 120.570 -0.318 0.000 2.363 225 I HA -0.059 4.111 4.170 0.001 0.000 0.292 225 I C 0.670 176.623 176.117 -0.274 0.000 1.075 225 I CA -0.126 61.061 61.300 -0.187 0.000 1.333 225 I CB 0.718 38.654 38.000 -0.106 0.000 1.415 225 I HN 0.625 nan 8.210 nan 0.000 0.502 226 D N 4.345 124.702 120.400 -0.073 0.000 2.216 226 D HA 0.052 4.693 4.640 0.001 0.000 0.208 226 D C 0.070 176.366 176.300 -0.006 0.000 0.960 226 D CA 1.083 55.091 54.000 0.014 0.000 0.861 226 D CB 0.441 41.275 40.800 0.057 0.000 0.985 226 D HN 0.500 nan 8.370 nan 0.000 0.493 227 D N -0.012 120.373 120.400 -0.024 0.000 2.859 227 D HA 0.361 5.001 4.640 0.001 0.000 0.223 227 D C -0.431 175.871 176.300 0.002 0.000 1.218 227 D CA -0.289 53.708 54.000 -0.005 0.000 0.850 227 D CB 2.515 43.312 40.800 -0.004 0.000 1.656 227 D HN -0.137 nan 8.370 nan 0.000 0.484 228 M N 1.786 121.415 119.600 0.049 0.000 2.271 228 M HA 0.407 4.887 4.480 0.001 0.000 0.285 228 M C -0.785 175.673 176.300 0.263 0.000 1.059 228 M CA -0.605 54.768 55.300 0.122 0.000 0.940 228 M CB 3.181 35.841 32.600 0.101 0.000 1.636 228 M HN 0.370 nan 8.290 nan 0.000 0.460 229 R N 2.434 123.080 120.500 0.242 0.000 2.710 229 R HA 0.787 5.127 4.340 0.001 0.000 0.270 229 R C -1.963 174.253 176.300 -0.140 0.000 1.021 229 R CA -1.035 55.164 56.100 0.165 0.000 0.889 229 R CB 1.485 31.830 30.300 0.076 0.000 1.243 229 R HN 0.623 nan 8.270 nan 0.000 0.464 230 L N 2.072 123.054 121.223 -0.403 0.000 2.395 230 L HA 0.325 4.666 4.340 0.001 0.000 0.269 230 L C 0.739 177.490 176.870 -0.198 0.000 1.133 230 L CA -0.639 53.937 54.840 -0.439 0.000 0.812 230 L CB 1.496 43.228 42.059 -0.545 0.000 1.125 230 L HN 0.930 nan 8.230 nan 0.000 0.452 231 S N 0.785 116.394 115.700 -0.152 0.000 2.617 231 S HA 0.121 4.592 4.470 0.001 0.000 0.259 231 S C 1.165 175.719 174.600 -0.077 0.000 1.301 231 S CA -0.455 57.693 58.200 -0.087 0.000 0.984 231 S CB 1.260 64.421 63.200 -0.065 0.000 0.954 231 S HN 0.602 nan 8.310 nan 0.000 0.572 232 S N 1.617 117.287 115.700 -0.050 0.000 2.359 232 S HA -0.167 4.303 4.470 0.001 0.000 0.223 232 S C 1.444 176.019 174.600 -0.041 0.000 1.039 232 S CA 1.807 59.984 58.200 -0.039 0.000 1.042 232 S CB -0.767 62.417 63.200 -0.027 0.000 0.915 232 S HN 0.974 nan 8.310 nan 0.000 0.439 233 D N -0.261 120.115 120.400 -0.040 0.000 2.328 233 D HA 0.217 4.857 4.640 0.001 0.000 0.226 233 D C 1.128 177.401 176.300 -0.044 0.000 1.066 233 D CA 0.745 54.724 54.000 -0.035 0.000 0.861 233 D CB -0.679 40.105 40.800 -0.027 0.000 0.912 233 D HN 0.423 nan 8.370 nan 0.000 0.521 234 G N 0.866 109.627 108.800 -0.066 0.000 2.155 234 G HA2 -0.370 3.590 3.960 0.001 0.000 0.257 234 G HA3 -0.370 3.590 3.960 0.001 0.000 0.257 234 G C 0.974 175.828 174.900 -0.076 0.000 0.983 234 G CA 0.552 45.600 45.100 -0.087 0.000 0.676 234 G HN 0.470 nan 8.290 nan 0.000 0.528 235 K N -0.574 119.791 120.400 -0.059 0.000 2.367 235 K HA 0.151 4.471 4.320 0.001 0.000 0.194 235 K C 0.935 177.511 176.600 -0.041 0.000 1.027 235 K CA 0.481 56.744 56.287 -0.039 0.000 1.075 235 K CB 0.416 32.902 32.500 -0.024 0.000 0.845 235 K HN 0.574 nan 8.250 nan 0.000 0.529 236 Q N 0.437 120.198 119.800 -0.065 0.000 2.421 236 Q HA 0.439 4.779 4.340 0.001 0.000 0.280 236 Q C -1.008 174.930 176.000 -0.102 0.000 1.085 236 Q CA -0.620 55.146 55.803 -0.061 0.000 0.807 236 Q CB 2.768 31.480 28.738 -0.043 0.000 1.405 236 Q HN 0.024 nan 8.270 nan 0.000 0.419 237 I N 2.471 122.997 120.570 -0.074 0.000 2.315 237 I HA 0.261 4.431 4.170 0.001 0.000 0.291 237 I C -0.497 175.592 176.117 -0.047 0.000 1.006 237 I CA -0.697 60.566 61.300 -0.062 0.000 1.265 237 I CB 0.793 38.822 38.000 0.049 0.000 1.387 237 I HN 0.355 nan 8.210 nan 0.000 0.475 238 I N 7.762 128.306 120.570 -0.044 0.000 2.304 238 I HA 0.384 4.554 4.170 0.001 0.000 0.291 238 I C 0.116 176.205 176.117 -0.046 0.000 1.018 238 I CA -0.322 60.949 61.300 -0.049 0.000 1.260 238 I CB 0.845 38.825 38.000 -0.034 0.000 1.390 238 I HN 0.402 nan 8.210 nan 0.000 0.475 239 I N 5.615 126.120 120.570 -0.108 0.000 2.404 239 I HA 0.318 4.489 4.170 0.001 0.000 0.293 239 I C 0.119 176.109 176.117 -0.211 0.000 0.992 239 I CA -0.355 60.866 61.300 -0.133 0.000 1.149 239 I CB 1.984 39.889 38.000 -0.160 0.000 1.315 239 I HN 0.457 nan 8.210 nan 0.000 0.446 240 T N 5.257 119.713 114.554 -0.165 0.000 2.779 240 T HA 0.735 5.085 4.350 0.001 0.000 0.280 240 T C -0.314 174.285 174.700 -0.170 0.000 0.987 240 T CA -0.554 61.427 62.100 -0.199 0.000 0.966 240 T CB 1.599 70.390 68.868 -0.128 0.000 0.933 240 T HN 0.706 nan 8.240 nan 0.000 0.442 241 A N 2.442 125.132 122.820 -0.217 0.000 2.498 241 A HA 0.794 5.114 4.320 0.001 0.000 0.298 241 A C -0.244 177.341 177.584 0.001 0.000 1.075 241 A CA -0.841 51.166 52.037 -0.051 0.000 0.714 241 A CB 1.509 20.512 19.000 0.005 0.000 1.299 241 A HN 0.627 nan 8.150 nan 0.000 0.407 242 T N 2.312 116.933 114.554 0.113 0.000 2.758 242 T HA 0.440 4.790 4.350 0.001 0.000 0.285 242 T C -0.023 174.781 174.700 0.173 0.000 0.981 242 T CA -0.075 62.070 62.100 0.075 0.000 0.965 242 T CB 0.509 69.421 68.868 0.074 0.000 0.927 242 T HN 0.605 nan 8.240 nan 0.000 0.448 243 M N 5.104 124.783 119.600 0.130 0.000 2.228 243 M HA 0.358 4.838 4.480 0.001 0.000 0.351 243 M C -0.309 176.050 176.300 0.099 0.000 1.233 243 M CA 0.090 55.464 55.300 0.123 0.000 1.129 243 M CB 0.227 32.840 32.600 0.022 0.000 1.604 243 M HN 0.443 nan 8.290 nan 0.000 0.457 244 M N 0.000 119.654 119.600 0.090 0.000 2.572 244 M HA 0.000 4.480 4.480 0.001 0.000 0.227 244 M CA 0.000 55.334 55.300 0.056 0.000 0.988 244 M CB 0.000 32.628 32.600 0.047 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411