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 2w1r_1_A DATA FIRST_RESID 57 DATA SEQUENCE DFAKEYADAL YDSLGHSVLI CDRDVYIAVS GSSKKDYLNK SISEMLERTM DATA SEQUENCE DQRSSVLESD AKSVQLVNGI DEDMNSYTVG PIVANGDPIG AVVIFSKDQT DATA SEQUENCE MGEVEHKAVE TAAGFLA 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.415 176.300 0.192 0.000 2.045 57 D CA 0.000 54.087 54.000 0.144 0.000 0.868 57 D CB 0.000 40.860 40.800 0.100 0.000 0.688 58 F N 3.025 123.025 119.950 0.083 0.000 2.163 58 F HA 0.090 4.616 4.527 -0.001 0.000 0.297 58 F C 2.147 178.046 175.800 0.165 0.000 1.094 58 F CA 1.872 59.944 58.000 0.121 0.000 1.290 58 F CB 0.155 39.214 39.000 0.098 0.000 1.017 58 F HN 0.474 nan 8.300 nan 0.000 0.483 59 A N -0.139 122.845 122.820 0.273 0.000 1.933 59 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 59 A C 2.277 179.941 177.584 0.135 0.000 1.175 59 A CA 1.787 53.937 52.037 0.189 0.000 0.628 59 A CB -0.784 18.317 19.000 0.168 0.000 0.814 59 A HN 0.413 nan 8.150 nan 0.000 0.444 60 K N -0.139 120.328 120.400 0.112 0.000 2.057 60 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 60 K C 1.886 178.519 176.600 0.055 0.000 1.049 60 K CA 1.711 58.046 56.287 0.081 0.000 0.931 60 K CB -0.185 32.358 32.500 0.071 0.000 0.714 60 K HN 0.615 nan 8.250 nan 0.000 0.440 61 E N -0.654 119.558 120.200 0.020 0.000 2.085 61 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 61 E C 1.871 178.440 176.600 -0.052 0.000 0.994 61 E CA 1.606 57.981 56.400 -0.042 0.000 0.801 61 E CB -0.186 29.446 29.700 -0.113 0.000 0.743 61 E HN 0.389 nan 8.360 nan 0.000 0.453 62 Y N 0.587 120.807 120.300 -0.135 0.000 2.163 62 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 62 Y C 2.329 178.210 175.900 -0.032 0.000 1.136 62 Y CA 1.136 59.175 58.100 -0.102 0.000 1.147 62 Y CB -0.068 38.350 38.460 -0.070 0.000 0.987 62 Y HN 0.039 nan 8.280 nan 0.000 0.509 63 A N 0.083 123.043 122.820 0.233 0.000 1.908 63 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 63 A C 1.836 179.491 177.584 0.119 0.000 1.181 63 A CA 2.143 54.279 52.037 0.164 0.000 0.627 63 A CB -0.791 18.273 19.000 0.106 0.000 0.818 63 A HN 0.494 nan 8.150 nan 0.000 0.445 64 D N -0.040 120.406 120.400 0.076 0.000 2.117 64 D HA -0.040 4.600 4.640 -0.001 0.000 0.197 64 D C 2.250 178.579 176.300 0.049 0.000 0.987 64 D CA 1.515 55.561 54.000 0.076 0.000 0.829 64 D CB -0.459 40.363 40.800 0.037 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.460 65 A N 0.572 123.367 122.820 -0.043 0.000 1.902 65 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 65 A C 2.388 179.917 177.584 -0.091 0.000 1.181 65 A CA 0.864 52.822 52.037 -0.132 0.000 0.623 65 A CB -0.744 18.069 19.000 -0.311 0.000 0.818 65 A HN 0.200 nan 8.150 nan 0.000 0.443 66 L N -2.129 119.092 121.223 -0.003 0.000 2.056 66 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 66 L C 2.587 179.486 176.870 0.048 0.000 1.078 66 L CA 1.704 56.579 54.840 0.057 0.000 0.749 66 L CB -0.545 41.617 42.059 0.172 0.000 0.901 66 L HN 0.610 nan 8.230 nan 0.000 0.433 67 Y N 1.109 121.383 120.300 -0.044 0.000 2.145 67 Y HA -0.281 4.269 4.550 -0.001 0.000 0.286 67 Y C 2.263 178.106 175.900 -0.094 0.000 1.145 67 Y CA 1.699 59.755 58.100 -0.074 0.000 1.148 67 Y CB -0.338 38.083 38.460 -0.066 0.000 0.981 67 Y HN 0.213 nan 8.280 nan 0.000 0.507 68 D N -0.519 119.757 120.400 -0.208 0.000 2.149 68 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 68 D C 2.430 178.562 176.300 -0.280 0.000 0.990 68 D CA 1.921 55.748 54.000 -0.288 0.000 0.839 68 D CB -0.433 40.288 40.800 -0.132 0.000 0.948 68 D HN 0.534 nan 8.370 nan 0.000 0.460 69 S N -0.400 115.178 115.700 -0.203 0.000 2.388 69 S HA 0.035 4.505 4.470 -0.001 0.000 0.223 69 S C 2.101 176.589 174.600 -0.187 0.000 1.034 69 S CA 0.287 58.386 58.200 -0.168 0.000 0.963 69 S CB -0.362 62.766 63.200 -0.120 0.000 0.827 69 S HN 0.210 nan 8.310 nan 0.000 0.481 70 L N 0.640 121.746 121.223 -0.194 0.000 2.463 70 L HA 0.394 4.734 4.340 -0.001 0.000 0.219 70 L C 1.904 178.460 176.870 -0.523 0.000 1.088 70 L CA 0.411 55.118 54.840 -0.222 0.000 0.849 70 L CB -0.702 41.338 42.059 -0.031 0.000 1.012 70 L HN 0.586 nan 8.230 nan 0.000 0.468 71 G N 0.143 108.627 108.800 -0.527 0.000 2.143 71 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.248 71 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.248 71 G C 0.050 174.688 174.900 -0.438 0.000 0.991 71 G CA -0.012 44.718 45.100 -0.616 0.000 0.689 71 G HN 0.426 nan 8.290 nan 0.000 0.522 72 H N -0.019 119.065 119.070 0.024 0.000 2.616 72 H HA 0.601 5.157 4.556 -0.001 0.000 0.353 72 H C 0.373 175.689 175.328 -0.020 0.000 1.170 72 H CA -0.259 55.786 56.048 -0.005 0.000 1.212 72 H CB 1.450 31.171 29.762 -0.069 0.000 1.653 72 H HN 0.136 nan 8.280 nan 0.000 0.537 73 S N 0.887 116.456 115.700 -0.218 0.000 2.552 73 S HA 0.184 4.653 4.470 -0.001 0.000 0.289 73 S C 0.201 174.514 174.600 -0.478 0.000 1.304 73 S CA -0.412 57.451 58.200 -0.563 0.000 1.063 73 S CB 0.182 62.589 63.200 -1.323 0.000 0.848 73 S HN 0.274 nan 8.310 nan 0.000 0.499 74 V N 4.873 124.631 119.914 -0.260 0.000 2.577 74 V HA 0.483 4.602 4.120 -0.001 0.000 0.303 74 V C -0.440 175.611 176.094 -0.072 0.000 1.042 74 V CA -0.647 61.601 62.300 -0.087 0.000 0.872 74 V CB 1.404 33.244 31.823 0.028 0.000 0.998 74 V HN 0.696 nan 8.190 nan 0.000 0.423 75 L N 5.446 126.657 121.223 -0.020 0.000 2.362 75 L HA 0.697 5.036 4.340 -0.001 0.000 0.271 75 L C -0.867 176.079 176.870 0.126 0.000 1.002 75 L CA -0.593 54.230 54.840 -0.030 0.000 0.818 75 L CB 2.319 44.189 42.059 -0.316 0.000 1.298 75 L HN 0.456 nan 8.230 nan 0.000 0.420 76 I N 2.036 122.722 120.570 0.194 0.000 2.498 76 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 76 I C -0.316 175.958 176.117 0.261 0.000 1.032 76 I CA -0.608 60.809 61.300 0.195 0.000 1.073 76 I CB 2.009 40.083 38.000 0.123 0.000 1.251 76 I HN 0.700 nan 8.210 nan 0.000 0.426 77 C N 2.355 121.756 119.300 0.168 0.000 2.562 77 C HA 0.796 5.256 4.460 -0.001 0.000 0.332 77 C C 0.148 175.128 174.990 -0.016 0.000 1.201 77 C CA -0.628 58.390 59.018 -0.000 0.000 1.803 77 C CB 1.482 29.044 27.740 -0.296 0.000 2.328 77 C HN 0.826 nan 8.230 nan 0.000 0.500 78 D N 0.925 121.298 120.400 -0.046 0.000 2.446 78 D HA 0.224 4.864 4.640 -0.001 0.000 0.288 78 D C 1.007 177.268 176.300 -0.066 0.000 1.195 78 D CA -0.589 53.389 54.000 -0.037 0.000 1.095 78 D CB 0.130 40.918 40.800 -0.021 0.000 1.153 78 D HN 0.630 nan 8.370 nan 0.000 0.568 79 R N -0.757 119.712 120.500 -0.052 0.000 2.280 79 R HA 0.057 4.396 4.340 -0.001 0.000 0.207 79 R C 0.406 176.660 176.300 -0.076 0.000 1.043 79 R CA 0.986 57.053 56.100 -0.056 0.000 1.006 79 R CB 0.001 30.279 30.300 -0.037 0.000 0.885 79 R HN 0.444 nan 8.270 nan 0.000 0.467 80 D N -0.914 119.431 120.400 -0.092 0.000 2.932 80 D HA 0.045 4.684 4.640 -0.001 0.000 0.294 80 D C 0.568 176.781 176.300 -0.145 0.000 1.119 80 D CA 0.664 54.608 54.000 -0.094 0.000 0.980 80 D CB 0.768 41.534 40.800 -0.057 0.000 1.361 80 D HN 0.034 nan 8.370 nan 0.000 0.466 81 V N -1.548 118.270 119.914 -0.161 0.000 3.181 81 V HA 0.524 4.643 4.120 -0.001 0.000 0.308 81 V C -1.337 174.611 176.094 -0.244 0.000 1.214 81 V CA -1.082 61.106 62.300 -0.185 0.000 1.053 81 V CB 1.435 33.232 31.823 -0.043 0.000 1.069 81 V HN -0.074 nan 8.190 nan 0.000 0.441 82 Y N 2.131 122.464 120.300 0.055 0.000 2.442 82 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 82 Y C 1.317 177.254 175.900 0.061 0.000 1.129 82 Y CA 0.256 58.395 58.100 0.064 0.000 1.365 82 Y CB 0.974 39.494 38.460 0.100 0.000 1.233 82 Y HN 0.724 nan 8.280 nan 0.000 0.529 83 I N -0.437 120.252 120.570 0.199 0.000 4.181 83 I HA 0.656 4.825 4.170 -0.001 0.000 0.331 83 I C 0.400 176.597 176.117 0.134 0.000 1.312 83 I CA -0.089 61.291 61.300 0.133 0.000 1.146 83 I CB 0.533 38.587 38.000 0.091 0.000 1.074 83 I HN 0.416 nan 8.210 nan 0.000 0.402 84 A N 0.966 123.880 122.820 0.157 0.000 2.488 84 A HA 0.797 5.116 4.320 -0.001 0.000 0.298 84 A C -1.184 176.460 177.584 0.100 0.000 1.044 84 A CA -0.445 51.663 52.037 0.118 0.000 0.693 84 A CB 1.960 21.027 19.000 0.111 0.000 1.272 84 A HN -0.000 nan 8.150 nan 0.000 0.402 85 V N 1.380 121.329 119.914 0.060 0.000 2.668 85 V HA 0.708 4.827 4.120 -0.001 0.000 0.304 85 V C -0.252 175.821 176.094 -0.035 0.000 1.071 85 V CA -0.473 61.834 62.300 0.013 0.000 0.894 85 V CB 1.856 33.716 31.823 0.062 0.000 1.008 85 V HN 0.922 nan 8.190 nan 0.000 0.425 86 S N 2.050 117.690 115.700 -0.099 0.000 2.536 86 S HA 0.792 5.262 4.470 -0.001 0.000 0.287 86 S C 0.878 175.212 174.600 -0.443 0.000 1.101 86 S CA 0.165 58.239 58.200 -0.210 0.000 0.950 86 S CB 1.759 64.906 63.200 -0.089 0.000 1.056 86 S HN 1.686 nan 8.310 nan 0.000 0.481 87 G N 1.791 110.077 108.800 -0.856 0.000 2.304 87 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 87 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 87 G C 0.307 174.952 174.900 -0.424 0.000 1.014 87 G CA 0.544 44.975 45.100 -1.116 0.000 0.619 87 G HN 0.747 nan 8.290 nan 0.000 0.525 88 S N -0.824 114.737 115.700 -0.232 0.000 2.704 88 S HA 0.707 5.177 4.470 -0.001 0.000 0.305 88 S C 0.280 174.902 174.600 0.036 0.000 1.107 88 S CA 0.412 58.612 58.200 -0.001 0.000 0.993 88 S CB 1.710 65.032 63.200 0.204 0.000 1.110 88 S HN 1.056 nan 8.310 nan 0.000 0.534 89 S N 0.563 116.320 115.700 0.095 0.000 2.510 89 S HA 0.135 4.604 4.470 -0.001 0.000 0.279 89 S C 0.975 175.625 174.600 0.083 0.000 1.284 89 S CA -0.214 58.017 58.200 0.050 0.000 1.059 89 S CB 0.172 63.382 63.200 0.017 0.000 0.901 89 S HN 0.607 nan 8.310 nan 0.000 0.491 90 K N 3.776 124.208 120.400 0.052 0.000 2.152 90 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 90 K C 1.993 178.620 176.600 0.044 0.000 1.048 90 K CA 1.406 57.732 56.287 0.066 0.000 0.933 90 K CB -0.048 32.478 32.500 0.043 0.000 0.721 90 K HN 0.592 nan 8.250 nan 0.000 0.447 91 K N 0.668 121.071 120.400 0.006 0.000 2.152 91 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 91 K C 1.321 177.869 176.600 -0.087 0.000 1.048 91 K CA 1.457 57.729 56.287 -0.026 0.000 0.933 91 K CB 0.031 32.512 32.500 -0.031 0.000 0.721 91 K HN 0.160 nan 8.250 nan 0.000 0.447 92 D N -1.135 119.168 120.400 -0.162 0.000 2.234 92 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 92 D C 1.027 176.929 176.300 -0.664 0.000 0.962 92 D CA 1.252 54.981 54.000 -0.452 0.000 0.855 92 D CB 0.221 40.650 40.800 -0.620 0.000 0.951 92 D HN 0.282 nan 8.370 nan 0.000 0.500 93 Y N -0.719 119.577 120.300 -0.006 0.000 2.640 93 Y HA 0.222 4.771 4.550 -0.001 0.000 0.274 93 Y C 0.458 176.422 175.900 0.106 0.000 1.164 93 Y CA -0.758 57.338 58.100 -0.007 0.000 1.189 93 Y CB 0.136 38.493 38.460 -0.170 0.000 1.333 93 Y HN -0.188 nan 8.280 nan 0.000 0.494 94 L N 2.503 123.857 121.223 0.218 0.000 2.499 94 L HA 0.081 4.421 4.340 -0.001 0.000 0.273 94 L C 0.506 177.469 176.870 0.155 0.000 1.195 94 L CA 0.849 55.803 54.840 0.191 0.000 0.882 94 L CB -0.366 41.767 42.059 0.123 0.000 1.133 94 L HN 0.515 nan 8.230 nan 0.000 0.483 95 N N 0.611 119.406 118.700 0.157 0.000 2.936 95 N HA -0.201 4.539 4.740 -0.001 0.000 0.236 95 N C -0.682 174.883 175.510 0.093 0.000 0.930 95 N CA 0.876 53.985 53.050 0.098 0.000 0.966 95 N CB -0.551 37.973 38.487 0.063 0.000 1.090 95 N HN 0.504 nan 8.380 nan 0.000 0.592 96 K N 1.215 121.712 120.400 0.161 0.000 2.237 96 K HA 0.271 4.591 4.320 -0.001 0.000 0.270 96 K C 0.175 176.836 176.600 0.102 0.000 1.015 96 K CA -0.015 56.361 56.287 0.147 0.000 0.949 96 K CB 1.008 33.634 32.500 0.209 0.000 0.976 96 K HN -0.010 nan 8.250 nan 0.000 0.472 97 S N 2.550 118.274 115.700 0.041 0.000 2.531 97 S HA 0.113 4.582 4.470 -0.001 0.000 0.279 97 S C 0.820 175.392 174.600 -0.047 0.000 1.305 97 S CA -0.637 57.547 58.200 -0.027 0.000 1.058 97 S CB -0.126 63.064 63.200 -0.017 0.000 0.899 97 S HN 0.495 nan 8.310 nan 0.000 0.493 98 I N 1.451 121.905 120.570 -0.194 0.000 2.892 98 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 98 I C 0.701 176.781 176.117 -0.063 0.000 1.205 98 I CA -0.665 60.501 61.300 -0.223 0.000 1.409 98 I CB 0.387 38.166 38.000 -0.369 0.000 1.367 98 I HN 0.559 nan 8.210 nan 0.000 0.597 99 S N 3.313 119.009 115.700 -0.006 0.000 2.600 99 S HA 0.160 4.629 4.470 -0.001 0.000 0.265 99 S C 0.779 175.368 174.600 -0.019 0.000 1.325 99 S CA -0.446 57.750 58.200 -0.006 0.000 1.002 99 S CB 1.279 64.476 63.200 -0.006 0.000 0.921 99 S HN 0.802 nan 8.310 nan 0.000 0.554 100 E N 0.193 120.384 120.200 -0.014 0.000 2.160 100 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 100 E C 1.824 178.421 176.600 -0.004 0.000 0.991 100 E CA 1.106 57.499 56.400 -0.010 0.000 0.810 100 E CB -0.223 29.473 29.700 -0.007 0.000 0.742 100 E HN 0.671 nan 8.360 nan 0.000 0.466 101 M N 0.974 120.571 119.600 -0.004 0.000 2.080 101 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 101 M C 2.114 178.425 176.300 0.018 0.000 1.068 101 M CA 1.330 56.635 55.300 0.009 0.000 1.109 101 M CB -0.366 32.229 32.600 -0.009 0.000 1.342 101 M HN 0.139 nan 8.290 nan 0.000 0.405 102 L N 0.565 121.790 121.223 0.004 0.000 2.046 102 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 102 L C 2.253 179.124 176.870 0.002 0.000 1.077 102 L CA 1.882 56.729 54.840 0.013 0.000 0.747 102 L CB -1.308 40.749 42.059 -0.003 0.000 0.896 102 L HN 0.410 nan 8.230 nan 0.000 0.432 103 E N -0.756 119.436 120.200 -0.013 0.000 2.077 103 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 103 E C 2.263 178.863 176.600 0.001 0.000 0.989 103 E CA 1.064 57.455 56.400 -0.014 0.000 0.800 103 E CB -0.030 29.658 29.700 -0.020 0.000 0.746 103 E HN 0.439 nan 8.360 nan 0.000 0.452 104 R N 0.113 120.619 120.500 0.009 0.000 2.075 104 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 104 R C 2.487 178.803 176.300 0.026 0.000 1.126 104 R CA 1.595 57.705 56.100 0.016 0.000 0.963 104 R CB -0.367 29.945 30.300 0.019 0.000 0.858 104 R HN 0.133 nan 8.270 nan 0.000 0.435 105 T N 1.348 115.925 114.554 0.038 0.000 2.684 105 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 105 T C 1.887 176.612 174.700 0.041 0.000 1.036 105 T CA 1.482 63.613 62.100 0.053 0.000 1.148 105 T CB -0.110 68.807 68.868 0.082 0.000 0.863 105 T HN 0.171 nan 8.240 nan 0.000 0.436 106 M N 0.996 120.614 119.600 0.029 0.000 2.086 106 M HA -0.113 4.366 4.480 -0.001 0.000 0.261 106 M C 2.113 178.422 176.300 0.014 0.000 1.067 106 M CA 1.441 56.752 55.300 0.019 0.000 1.116 106 M CB -0.403 32.200 32.600 0.005 0.000 1.348 106 M HN 0.060 nan 8.290 nan 0.000 0.407 107 D N 0.184 120.590 120.400 0.010 0.000 2.149 107 D HA -0.169 4.471 4.640 -0.001 0.000 0.198 107 D C 1.837 178.144 176.300 0.012 0.000 0.990 107 D CA 1.301 55.306 54.000 0.008 0.000 0.839 107 D CB -0.250 40.553 40.800 0.006 0.000 0.948 107 D HN 0.494 nan 8.370 nan 0.000 0.460 108 Q N -0.533 119.278 119.800 0.018 0.000 2.451 108 Q HA 0.146 4.485 4.340 -0.001 0.000 0.206 108 Q C 0.631 176.645 176.000 0.023 0.000 0.947 108 Q CA 0.017 55.832 55.803 0.020 0.000 0.937 108 Q CB 0.436 29.189 28.738 0.025 0.000 1.025 108 Q HN 0.160 nan 8.270 nan 0.000 0.511 109 R N -1.439 119.076 120.500 0.024 0.000 4.037 109 R HA -0.168 4.172 4.340 -0.001 0.000 0.418 109 R C -0.082 176.237 176.300 0.031 0.000 0.701 109 R CA 1.127 57.241 56.100 0.023 0.000 1.660 109 R CB -1.873 28.436 30.300 0.016 0.000 2.238 109 R HN 0.061 nan 8.270 nan 0.000 0.429 110 S N 1.014 116.737 115.700 0.038 0.000 2.576 110 S HA 0.277 4.746 4.470 -0.001 0.000 0.276 110 S C 0.501 175.144 174.600 0.072 0.000 1.339 110 S CA -0.145 58.084 58.200 0.050 0.000 1.039 110 S CB 1.424 64.654 63.200 0.049 0.000 0.902 110 S HN 0.386 nan 8.310 nan 0.000 0.516 111 S N 1.178 116.936 115.700 0.097 0.000 2.585 111 S HA 0.524 4.993 4.470 -0.001 0.000 0.273 111 S C -0.044 174.669 174.600 0.188 0.000 1.339 111 S CA -0.762 57.532 58.200 0.156 0.000 1.028 111 S CB 0.445 63.743 63.200 0.163 0.000 0.906 111 S HN 0.804 nan 8.310 nan 0.000 0.528 112 V N -0.254 119.755 119.914 0.159 0.000 2.962 112 V HA 0.885 5.005 4.120 -0.001 0.000 0.313 112 V C -1.040 174.991 176.094 -0.105 0.000 1.099 112 V CA -1.120 61.195 62.300 0.026 0.000 0.971 112 V CB 1.421 33.264 31.823 0.033 0.000 1.028 112 V HN 0.945 nan 8.190 nan 0.000 0.430 113 L N 2.393 123.435 121.223 -0.302 0.000 2.439 113 L HA 0.730 5.070 4.340 -0.001 0.000 0.270 113 L C -0.738 175.900 176.870 -0.387 0.000 0.972 113 L CA -0.006 54.596 54.840 -0.396 0.000 0.836 113 L CB 1.881 43.580 42.059 -0.599 0.000 1.255 113 L HN 0.842 nan 8.230 nan 0.000 0.404 114 E N 2.921 122.802 120.200 -0.531 0.000 2.141 114 E HA 0.278 4.628 4.350 -0.001 0.000 0.259 114 E C 0.378 176.787 176.600 -0.318 0.000 0.883 114 E CA 0.082 56.192 56.400 -0.483 0.000 0.744 114 E CB 1.729 30.948 29.700 -0.802 0.000 1.150 114 E HN 0.726 nan 8.360 nan 0.000 0.420 115 S N 1.124 116.708 115.700 -0.192 0.000 2.470 115 S HA -0.032 4.438 4.470 -0.001 0.000 0.225 115 S C 0.653 175.210 174.600 -0.072 0.000 1.006 115 S CA 0.216 58.344 58.200 -0.121 0.000 0.934 115 S CB 0.237 63.379 63.200 -0.097 0.000 0.778 115 S HN 0.272 nan 8.310 nan 0.000 0.517 116 D N 0.376 120.737 120.400 -0.065 0.000 2.552 116 D HA 0.658 5.297 4.640 -0.001 0.000 0.285 116 D C 0.619 176.917 176.300 -0.003 0.000 1.206 116 D CA -0.000 53.986 54.000 -0.023 0.000 0.826 116 D CB 0.753 41.542 40.800 -0.019 0.000 1.179 116 D HN 0.125 nan 8.370 nan 0.000 0.508 117 A N 2.503 125.340 122.820 0.029 0.000 1.930 117 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 117 A C 1.715 179.351 177.584 0.085 0.000 1.176 117 A CA 1.535 53.631 52.037 0.099 0.000 0.632 117 A CB -0.136 19.020 19.000 0.260 0.000 0.819 117 A HN 0.569 nan 8.150 nan 0.000 0.445 118 K N -2.662 117.777 120.400 0.065 0.000 8.623 118 K HA -0.213 4.106 4.320 -0.001 0.000 0.494 118 K C 0.510 177.139 176.600 0.048 0.000 0.366 118 K CA 1.676 57.992 56.287 0.048 0.000 1.954 118 K CB -1.634 30.887 32.500 0.034 0.000 0.699 118 K HN 0.544 nan 8.250 nan 0.000 0.968 119 S N -0.331 115.400 115.700 0.051 0.000 2.541 119 S HA 0.677 5.146 4.470 -0.001 0.000 0.271 119 S C -1.822 172.792 174.600 0.022 0.000 1.133 119 S CA -0.259 57.957 58.200 0.027 0.000 0.876 119 S CB 2.386 65.594 63.200 0.013 0.000 1.105 119 S HN 0.312 nan 8.310 nan 0.000 0.470 120 V N 3.568 123.456 119.914 -0.044 0.000 3.012 120 V HA 0.560 4.680 4.120 -0.001 0.000 0.307 120 V C -1.679 174.324 176.094 -0.152 0.000 1.166 120 V CA -0.522 61.699 62.300 -0.133 0.000 0.974 120 V CB 2.342 33.958 31.823 -0.346 0.000 1.040 120 V HN 0.965 nan 8.190 nan 0.000 0.428 121 Q N 4.599 124.312 119.800 -0.145 0.000 2.340 121 Q HA 0.471 4.811 4.340 -0.001 0.000 0.259 121 Q C 0.153 176.069 176.000 -0.140 0.000 0.964 121 Q CA -0.329 55.409 55.803 -0.109 0.000 0.900 121 Q CB 2.009 30.713 28.738 -0.056 0.000 1.228 121 Q HN 0.708 nan 8.270 nan 0.000 0.449 122 L N 1.348 122.501 121.223 -0.117 0.000 2.286 122 L HA 0.169 4.508 4.340 -0.001 0.000 0.203 122 L C 0.417 177.411 176.870 0.206 0.000 1.068 122 L CA 0.334 55.150 54.840 -0.040 0.000 0.811 122 L CB 0.498 42.415 42.059 -0.237 0.000 0.989 122 L HN 0.307 nan 8.230 nan 0.000 0.467 123 V N 1.031 121.049 119.914 0.173 0.000 2.439 123 V HA 0.149 4.269 4.120 -0.001 0.000 0.282 123 V C 0.007 176.140 176.094 0.065 0.000 1.039 123 V CA -0.768 61.642 62.300 0.183 0.000 0.913 123 V CB 1.298 33.200 31.823 0.131 0.000 0.983 123 V HN 0.215 nan 8.190 nan 0.000 0.460 124 N N 3.199 121.925 118.700 0.044 0.000 2.412 124 N HA 0.226 4.965 4.740 -0.001 0.000 0.258 124 N C 1.217 176.728 175.510 0.001 0.000 1.236 124 N CA 1.773 54.829 53.050 0.010 0.000 0.882 124 N CB 0.768 39.254 38.487 -0.002 0.000 1.066 124 N HN 1.039 nan 8.380 nan 0.000 0.465 125 G N 2.865 111.661 108.800 -0.007 0.000 2.212 125 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.266 125 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.266 125 G C 0.069 174.960 174.900 -0.016 0.000 0.978 125 G CA 0.230 45.324 45.100 -0.011 0.000 0.632 125 G HN 0.555 nan 8.290 nan 0.000 0.537 126 I N 2.490 123.049 120.570 -0.017 0.000 2.282 126 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 126 I C -0.325 175.770 176.117 -0.036 0.000 1.090 126 I CA -1.149 60.134 61.300 -0.028 0.000 1.231 126 I CB 0.485 38.464 38.000 -0.035 0.000 1.434 126 I HN -0.004 nan 8.210 nan 0.000 0.487 127 D N 6.779 127.160 120.400 -0.032 0.000 2.401 127 D HA 0.148 4.788 4.640 -0.001 0.000 0.254 127 D C 0.274 176.552 176.300 -0.037 0.000 1.192 127 D CA 0.482 54.462 54.000 -0.033 0.000 0.885 127 D CB 1.297 42.085 40.800 -0.021 0.000 1.147 127 D HN 0.457 nan 8.370 nan 0.000 0.478 128 E N 1.671 121.841 120.200 -0.049 0.000 2.199 128 E HA 0.142 4.492 4.350 -0.001 0.000 0.265 128 E C -0.948 175.636 176.600 -0.027 0.000 0.882 128 E CA -0.884 55.489 56.400 -0.045 0.000 0.759 128 E CB 1.633 31.285 29.700 -0.080 0.000 1.148 128 E HN 0.234 nan 8.360 nan 0.000 0.412 129 D N 2.405 122.804 120.400 -0.002 0.000 2.493 129 D HA 0.102 4.742 4.640 -0.001 0.000 0.240 129 D C -0.459 175.862 176.300 0.035 0.000 1.142 129 D CA 0.725 54.736 54.000 0.019 0.000 0.872 129 D CB 0.453 41.269 40.800 0.027 0.000 1.173 129 D HN 0.169 nan 8.370 nan 0.000 0.467 130 M N 2.275 121.907 119.600 0.052 0.000 2.322 130 M HA 0.145 4.625 4.480 -0.001 0.000 0.285 130 M C 0.240 176.603 176.300 0.104 0.000 1.119 130 M CA -0.486 54.868 55.300 0.090 0.000 0.953 130 M CB 1.775 34.420 32.600 0.075 0.000 1.701 130 M HN 0.264 nan 8.290 nan 0.000 0.479 131 N N 0.963 119.729 118.700 0.110 0.000 2.109 131 N HA -0.000 4.740 4.740 -0.001 0.000 0.188 131 N C -0.439 175.118 175.510 0.078 0.000 1.034 131 N CA 1.282 54.378 53.050 0.078 0.000 0.846 131 N CB 0.398 38.921 38.487 0.060 0.000 1.010 131 N HN 0.760 nan 8.380 nan 0.000 0.425 132 S N -1.630 114.137 115.700 0.112 0.000 2.587 132 S HA 0.506 4.976 4.470 -0.001 0.000 0.269 132 S C -1.392 173.329 174.600 0.202 0.000 1.154 132 S CA -0.956 57.290 58.200 0.076 0.000 0.824 132 S CB 1.620 64.802 63.200 -0.031 0.000 1.118 132 S HN 0.375 nan 8.310 nan 0.000 0.462 133 Y N -1.954 118.364 120.300 0.031 0.000 2.656 133 Y HA 0.859 5.408 4.550 -0.001 0.000 0.334 133 Y C -0.886 175.038 175.900 0.040 0.000 1.179 133 Y CA -0.718 57.423 58.100 0.070 0.000 1.050 133 Y CB 1.300 39.813 38.460 0.087 0.000 1.308 133 Y HN 0.940 nan 8.280 nan 0.000 0.456 134 T N 1.434 116.108 114.554 0.200 0.000 2.916 134 T HA 0.734 5.083 4.350 -0.001 0.000 0.305 134 T C -2.182 172.668 174.700 0.249 0.000 1.119 134 T CA -0.522 61.653 62.100 0.124 0.000 1.008 134 T CB 1.433 70.359 68.868 0.097 0.000 1.129 134 T HN 0.795 nan 8.240 nan 0.000 0.480 135 V N 2.791 122.840 119.914 0.225 0.000 2.638 135 V HA 0.799 4.919 4.120 -0.001 0.000 0.306 135 V C 0.499 176.687 176.094 0.156 0.000 1.052 135 V CA -0.804 61.619 62.300 0.205 0.000 0.885 135 V CB 1.954 33.910 31.823 0.221 0.000 0.999 135 V HN 1.090 nan 8.190 nan 0.000 0.424 136 G N 4.617 113.486 108.800 0.116 0.000 2.671 136 G HA2 0.634 4.594 3.960 -0.001 0.000 0.318 136 G HA3 0.634 4.594 3.960 -0.001 0.000 0.318 136 G C -2.984 171.949 174.900 0.055 0.000 1.250 136 G CA -1.588 43.556 45.100 0.074 0.000 1.028 136 G HN 0.485 nan 8.290 nan 0.000 0.501 137 P HA 0.090 nan 4.420 nan 0.000 0.265 137 P C 0.059 177.370 177.300 0.019 0.000 1.193 137 P CA 0.077 63.198 63.100 0.035 0.000 0.765 137 P CB 0.968 32.688 31.700 0.033 0.000 0.823 138 I N 3.331 123.908 120.570 0.011 0.000 2.301 138 I HA 0.159 4.328 4.170 -0.001 0.000 0.292 138 I C -0.195 175.921 176.117 -0.003 0.000 1.046 138 I CA -0.424 60.877 61.300 0.001 0.000 1.282 138 I CB 0.698 38.697 38.000 -0.003 0.000 1.409 138 I HN -0.027 nan 8.210 nan 0.000 0.484 139 V N 6.362 126.273 119.914 -0.003 0.000 2.350 139 V HA 0.601 4.721 4.120 -0.001 0.000 0.285 139 V C 0.235 176.322 176.094 -0.011 0.000 1.014 139 V CA -0.509 61.788 62.300 -0.005 0.000 0.831 139 V CB 1.399 33.223 31.823 0.001 0.000 1.000 139 V HN 0.799 nan 8.190 nan 0.000 0.433 140 A N 4.176 126.986 122.820 -0.017 0.000 2.287 140 A HA 0.687 5.007 4.320 -0.001 0.000 0.317 140 A C 0.586 178.158 177.584 -0.020 0.000 1.220 140 A CA -0.543 51.480 52.037 -0.023 0.000 0.835 140 A CB 0.263 19.243 19.000 -0.034 0.000 1.180 140 A HN 0.902 nan 8.150 nan 0.000 0.500 141 N N 1.547 120.236 118.700 -0.018 0.000 2.727 141 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 141 N C 1.003 176.507 175.510 -0.011 0.000 1.048 141 N CA 2.095 55.136 53.050 -0.015 0.000 0.714 141 N CB -1.301 37.176 38.487 -0.017 0.000 0.959 141 N HN 2.100 nan 8.380 nan 0.000 0.544 142 G N -0.902 107.893 108.800 -0.008 0.000 2.184 142 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.264 142 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.264 142 G C -0.289 174.608 174.900 -0.005 0.000 0.975 142 G CA 0.672 45.769 45.100 -0.005 0.000 0.642 142 G HN 0.684 nan 8.290 nan 0.000 0.536 143 D N 1.168 121.563 120.400 -0.008 0.000 2.256 143 D HA 0.578 5.217 4.640 -0.001 0.000 0.240 143 D C -2.420 173.875 176.300 -0.009 0.000 1.062 143 D CA -2.059 51.936 54.000 -0.009 0.000 0.832 143 D CB 1.674 42.467 40.800 -0.012 0.000 1.135 143 D HN 0.063 nan 8.370 nan 0.000 0.484 144 P HA 0.195 nan 4.420 nan 0.000 0.271 144 P C 0.245 177.539 177.300 -0.011 0.000 1.226 144 P CA 0.010 63.106 63.100 -0.006 0.000 0.765 144 P CB 0.499 32.197 31.700 -0.003 0.000 0.835 145 I N 0.508 121.071 120.570 -0.012 0.000 4.240 145 I HA 0.584 4.754 4.170 -0.001 0.000 0.331 145 I C 0.598 176.706 176.117 -0.015 0.000 1.381 145 I CA -0.161 61.129 61.300 -0.016 0.000 1.136 145 I CB 0.609 38.598 38.000 -0.019 0.000 1.137 145 I HN 0.391 nan 8.210 nan 0.000 0.411 146 G N 1.095 109.889 108.800 -0.011 0.000 2.325 146 G HA2 0.690 4.650 3.960 -0.001 0.000 0.295 146 G HA3 0.690 4.650 3.960 -0.001 0.000 0.295 146 G C -2.088 172.816 174.900 0.007 0.000 1.274 146 G CA -0.134 44.961 45.100 -0.008 0.000 0.857 146 G HN 0.568 nan 8.290 nan 0.000 0.499 147 A N -1.572 121.263 122.820 0.025 0.000 2.612 147 A HA 0.795 5.115 4.320 -0.001 0.000 0.293 147 A C -1.482 176.148 177.584 0.077 0.000 1.075 147 A CA -0.356 51.711 52.037 0.050 0.000 0.680 147 A CB 1.628 20.666 19.000 0.063 0.000 1.279 147 A HN 1.729 nan 8.150 nan 0.000 0.411 148 V N 1.089 121.047 119.914 0.073 0.000 2.417 148 V HA 0.618 4.737 4.120 -0.001 0.000 0.291 148 V C -0.482 175.684 176.094 0.120 0.000 1.024 148 V CA -0.510 61.837 62.300 0.079 0.000 0.861 148 V CB 1.428 33.263 31.823 0.019 0.000 0.985 148 V HN 0.730 nan 8.190 nan 0.000 0.436 149 V N 6.211 126.212 119.914 0.144 0.000 2.540 149 V HA 0.578 4.698 4.120 -0.001 0.000 0.302 149 V C -0.392 175.805 176.094 0.173 0.000 1.035 149 V CA -0.454 61.955 62.300 0.182 0.000 0.873 149 V CB 1.982 33.918 31.823 0.188 0.000 0.992 149 V HN 0.694 nan 8.190 nan 0.000 0.428 150 I N 5.641 126.327 120.570 0.192 0.000 2.465 150 I HA 0.691 4.860 4.170 -0.001 0.000 0.291 150 I C -0.801 175.437 176.117 0.202 0.000 1.014 150 I CA -0.471 60.904 61.300 0.125 0.000 1.093 150 I CB 1.762 39.823 38.000 0.103 0.000 1.267 150 I HN 0.733 nan 8.210 nan 0.000 0.431 151 F N 3.266 123.236 119.950 0.033 0.000 2.662 151 F HA 0.840 5.367 4.527 -0.001 0.000 0.312 151 F C -0.866 174.939 175.800 0.008 0.000 1.113 151 F CA -0.995 57.023 58.000 0.031 0.000 0.951 151 F CB 1.855 40.867 39.000 0.020 0.000 1.344 151 F HN 0.309 nan 8.300 nan 0.000 0.462 152 S N 0.361 116.209 115.700 0.246 0.000 2.543 152 S HA 0.368 4.837 4.470 -0.001 0.000 0.271 152 S C -0.249 174.482 174.600 0.219 0.000 1.148 152 S CA -0.810 57.474 58.200 0.141 0.000 0.914 152 S CB 1.798 64.988 63.200 -0.018 0.000 1.096 152 S HN 0.810 nan 8.310 nan 0.000 0.471 153 K N 1.333 121.857 120.400 0.207 0.000 2.305 153 K HA 0.023 4.343 4.320 -0.001 0.000 0.199 153 K C 0.373 177.035 176.600 0.104 0.000 1.047 153 K CA 1.229 57.613 56.287 0.161 0.000 0.976 153 K CB 0.101 32.695 32.500 0.156 0.000 0.765 153 K HN 0.757 nan 8.250 nan 0.000 0.474 154 D N -1.231 119.224 120.400 0.091 0.000 2.449 154 D HA -0.010 4.630 4.640 -0.001 0.000 0.255 154 D C 0.432 176.765 176.300 0.054 0.000 1.121 154 D CA -0.002 54.039 54.000 0.067 0.000 0.830 154 D CB 0.188 41.027 40.800 0.065 0.000 1.280 154 D HN -0.054 nan 8.370 nan 0.000 0.522 155 Q N 0.155 119.986 119.800 0.051 0.000 2.241 155 Q HA 0.574 4.913 4.340 -0.001 0.000 0.262 155 Q C -0.751 175.231 176.000 -0.030 0.000 1.014 155 Q CA -0.635 55.185 55.803 0.027 0.000 0.885 155 Q CB 2.023 30.812 28.738 0.085 0.000 1.311 155 Q HN -0.100 nan 8.270 nan 0.000 0.461 156 T N 2.200 116.732 114.554 -0.036 0.000 2.744 156 T HA 0.324 4.673 4.350 -0.001 0.000 0.291 156 T C -0.063 174.577 174.700 -0.101 0.000 0.957 156 T CA -0.635 61.433 62.100 -0.054 0.000 1.002 156 T CB 0.342 69.192 68.868 -0.029 0.000 0.919 156 T HN 0.273 nan 8.240 nan 0.000 0.468 157 M N 3.310 122.835 119.600 -0.124 0.000 2.219 157 M HA 0.389 4.869 4.480 -0.001 0.000 0.353 157 M C 0.921 177.178 176.300 -0.071 0.000 1.304 157 M CA -0.083 55.142 55.300 -0.125 0.000 1.115 157 M CB 0.242 32.779 32.600 -0.104 0.000 1.664 157 M HN 0.819 nan 8.290 nan 0.000 0.459 158 G N 1.640 110.423 108.800 -0.028 0.000 3.251 158 G HA2 0.387 4.346 3.960 -0.001 0.000 0.248 158 G HA3 0.387 4.346 3.960 -0.001 0.000 0.248 158 G C 0.301 175.230 174.900 0.049 0.000 1.320 158 G CA -0.240 44.858 45.100 -0.004 0.000 0.982 158 G HN 0.612 nan 8.290 nan 0.000 0.575 159 E N -0.899 119.340 120.200 0.065 0.000 2.153 159 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 159 E C 2.516 179.176 176.600 0.099 0.000 0.988 159 E CA 1.232 57.703 56.400 0.119 0.000 0.811 159 E CB -0.281 29.472 29.700 0.089 0.000 0.746 159 E HN 0.174 nan 8.360 nan 0.000 0.466 160 V N 0.617 120.573 119.914 0.070 0.000 2.252 160 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 160 V C 2.018 178.159 176.094 0.079 0.000 1.056 160 V CA 2.438 64.775 62.300 0.062 0.000 1.022 160 V CB -0.528 31.331 31.823 0.060 0.000 0.641 160 V HN 0.274 nan 8.190 nan 0.000 0.445 161 E N -1.046 119.211 120.200 0.096 0.000 2.107 161 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 161 E C 2.103 178.782 176.600 0.131 0.000 0.982 161 E CA 1.080 57.545 56.400 0.108 0.000 0.809 161 E CB -0.401 29.346 29.700 0.079 0.000 0.756 161 E HN 0.763 nan 8.360 nan 0.000 0.459 162 H N 1.176 120.257 119.070 0.019 0.000 2.321 162 H HA -0.035 4.521 4.556 -0.001 0.000 0.300 162 H C 1.443 176.787 175.328 0.027 0.000 1.087 162 H CA 1.585 57.642 56.048 0.015 0.000 1.319 162 H CB 0.237 29.998 29.762 -0.003 0.000 1.379 162 H HN -0.141 nan 8.280 nan 0.000 0.501 163 K N 0.346 120.704 120.400 -0.069 0.000 2.155 163 K HA 0.079 4.399 4.320 -0.001 0.000 0.203 163 K C 2.326 178.906 176.600 -0.034 0.000 1.052 163 K CA 0.894 57.109 56.287 -0.119 0.000 0.948 163 K CB -0.642 31.823 32.500 -0.059 0.000 0.728 163 K HN 0.404 nan 8.250 nan 0.000 0.448 164 A N 1.456 124.292 122.820 0.026 0.000 1.908 164 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 164 A C 2.380 180.003 177.584 0.064 0.000 1.181 164 A CA 2.208 54.285 52.037 0.067 0.000 0.627 164 A CB -0.866 18.189 19.000 0.093 0.000 0.818 164 A HN 0.152 nan 8.150 nan 0.000 0.445 165 V N -2.210 117.735 119.914 0.052 0.000 2.515 165 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 165 V C 1.897 177.992 176.094 0.003 0.000 1.058 165 V CA 2.195 64.520 62.300 0.042 0.000 1.064 165 V CB -1.028 30.845 31.823 0.085 0.000 0.675 165 V HN 0.597 nan 8.190 nan 0.000 0.461 166 E N 0.841 121.021 120.200 -0.032 0.000 2.047 166 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 166 E C 2.358 178.952 176.600 -0.010 0.000 0.987 166 E CA 1.921 58.294 56.400 -0.045 0.000 0.799 166 E CB -0.424 29.206 29.700 -0.116 0.000 0.752 166 E HN 0.675 nan 8.360 nan 0.000 0.449 167 T N 1.086 115.644 114.554 0.008 0.000 2.708 167 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 167 T C 2.021 176.763 174.700 0.070 0.000 1.037 167 T CA 1.325 63.459 62.100 0.057 0.000 1.146 167 T CB -0.298 68.616 68.868 0.077 0.000 0.865 167 T HN 0.255 nan 8.240 nan 0.000 0.435 168 A N 1.584 124.395 122.820 -0.016 0.000 1.883 168 A HA 0.069 4.389 4.320 -0.001 0.000 0.217 168 A C 2.670 180.129 177.584 -0.207 0.000 1.186 168 A CA 2.056 53.879 52.037 -0.357 0.000 0.624 168 A CB -1.240 17.483 19.000 -0.463 0.000 0.822 168 A HN 0.519 nan 8.150 nan 0.000 0.444 169 A N -0.625 122.144 122.820 -0.086 0.000 1.902 169 A HA 0.100 4.419 4.320 -0.001 0.000 0.217 169 A C 2.426 180.012 177.584 0.003 0.000 1.181 169 A CA 2.032 54.048 52.037 -0.036 0.000 0.623 169 A CB -1.408 17.586 19.000 -0.011 0.000 0.818 169 A HN 0.771 nan 8.150 nan 0.000 0.443 170 G N -1.419 107.402 108.800 0.035 0.000 2.418 170 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 170 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 170 G C 1.464 176.431 174.900 0.111 0.000 1.158 170 G CA 1.146 46.284 45.100 0.063 0.000 0.771 170 G HN 0.494 nan 8.290 nan 0.000 0.545 171 F N 1.148 121.110 119.950 0.019 0.000 2.146 171 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 171 F C 2.393 178.258 175.800 0.110 0.000 1.096 171 F CA 1.008 59.061 58.000 0.089 0.000 1.275 171 F CB -0.161 38.945 39.000 0.177 0.000 1.008 171 F HN 0.027 nan 8.300 nan 0.000 0.480 172 L N -0.071 121.172 121.223 0.033 0.000 2.201 172 L HA -0.021 4.319 4.340 -0.001 0.000 0.212 172 L C 1.829 178.650 176.870 -0.082 0.000 1.105 172 L CA 0.307 55.142 54.840 -0.008 0.000 0.775 172 L CB -1.263 40.818 42.059 0.037 0.000 0.913 172 L HN 0.184 nan 8.230 nan 0.000 0.440 173 A N 0.000 122.781 122.820 -0.064 0.000 2.254 173 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 173 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 173 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486