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 1c0m_1_C DATA FIRST_RESID 49 DATA SEQUENCE GVNPRGLGPL QIWQTDFTLE PRMAPRSWLA VTVDTASSAI VVTQHGRVTS DATA SEQUENCE VAVQHHWATA IAVLGRPKAI KTDNGSCFTS KSTREWLARW GIAHTTGIPG DATA SEQUENCE NSQGQAMVER ANRLLKDRIR VLAEGDGFMK RIPTSKQGEL LAKAMYALNH DATA SEQUENCE KERGENTKTP IQKHWRPTVL TEGPPVKIRI ETGEWEKGWN VLVWGRGYAA DATA SEQUENCE VKNRDTDKVI WVPSRKVKPD IT 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 49 G C 0.000 174.977 174.900 0.129 0.000 0.946 49 G CA 0.000 45.148 45.100 0.081 0.000 0.502 50 V N 2.624 122.594 119.914 0.093 0.000 3.366 50 V HA 0.193 4.313 4.120 -0.000 0.000 0.325 50 V C 0.714 176.840 176.094 0.053 0.000 1.168 50 V CA -0.189 62.172 62.300 0.103 0.000 1.348 50 V CB -1.893 29.968 31.823 0.063 0.000 1.069 50 V HN 0.330 nan 8.190 nan 0.000 0.416 51 N N 2.537 121.250 118.700 0.021 0.000 2.292 51 N HA 0.018 4.758 4.740 -0.000 0.000 0.242 51 N C -2.476 172.910 175.510 -0.207 0.000 1.243 51 N CA -0.453 52.510 53.050 -0.145 0.000 0.851 51 N CB 0.259 38.571 38.487 -0.292 0.000 1.093 51 N HN 0.235 nan 8.380 nan 0.000 0.450 52 P HA 0.145 nan 4.420 nan 0.000 0.249 52 P C -0.846 176.285 177.300 -0.282 0.000 1.737 52 P CA 0.389 63.383 63.100 -0.175 0.000 1.128 52 P CB 0.084 31.711 31.700 -0.123 0.000 1.942 53 R N 1.910 122.199 120.500 -0.351 0.000 2.510 53 R HA 0.546 4.886 4.340 -0.000 0.000 0.294 53 R C 0.090 176.364 176.300 -0.044 0.000 1.056 53 R CA -0.536 55.289 56.100 -0.457 0.000 0.918 53 R CB 1.236 30.721 30.300 -1.359 0.000 1.187 53 R HN 0.371 nan 8.270 nan 0.000 0.437 54 G N 2.529 111.352 108.800 0.038 0.000 2.539 54 G HA2 0.206 4.166 3.960 -0.000 0.000 0.258 54 G HA3 0.206 4.166 3.960 -0.000 0.000 0.258 54 G C 0.628 175.680 174.900 0.254 0.000 1.202 54 G CA -0.556 44.629 45.100 0.142 0.000 0.851 54 G HN 0.595 nan 8.290 nan 0.000 0.556 55 L N 0.763 122.118 121.223 0.220 0.000 2.307 55 L HA 0.263 4.603 4.340 -0.000 0.000 0.211 55 L C 1.544 178.486 176.870 0.119 0.000 1.099 55 L CA 0.689 55.649 54.840 0.201 0.000 0.816 55 L CB -0.083 42.046 42.059 0.117 0.000 0.952 55 L HN 0.603 nan 8.230 nan 0.000 0.455 56 G N -1.264 107.581 108.800 0.075 0.000 2.605 56 G HA2 0.545 4.504 3.960 -0.000 0.000 0.296 56 G HA3 0.545 4.504 3.960 -0.000 0.000 0.296 56 G C -2.895 172.002 174.900 -0.006 0.000 1.304 56 G CA -1.156 43.957 45.100 0.023 0.000 0.941 56 G HN -0.295 nan 8.290 nan 0.000 0.475 57 P HA 0.194 nan 4.420 nan 0.000 0.270 57 P C 0.816 178.066 177.300 -0.084 0.000 1.227 57 P CA -0.060 62.961 63.100 -0.131 0.000 0.788 57 P CB 0.444 31.847 31.700 -0.496 0.000 0.926 58 L N -2.239 119.003 121.223 0.032 0.000 4.367 58 L HA -0.329 4.011 4.340 -0.000 0.000 0.424 58 L C 1.276 178.063 176.870 -0.138 0.000 1.152 58 L CA 0.707 55.523 54.840 -0.041 0.000 0.974 58 L CB -1.766 40.242 42.059 -0.084 0.000 2.012 58 L HN 0.545 nan 8.230 nan 0.000 0.922 59 Q N -0.101 119.661 119.800 -0.063 0.000 2.263 59 Q HA 0.334 4.674 4.340 -0.000 0.000 0.196 59 Q C 0.538 176.483 176.000 -0.091 0.000 0.965 59 Q CA 0.833 56.594 55.803 -0.069 0.000 0.851 59 Q CB 0.724 29.459 28.738 -0.005 0.000 0.948 59 Q HN 0.545 nan 8.270 nan 0.000 0.516 60 I N 0.856 121.422 120.570 -0.007 0.000 2.478 60 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 60 I C -1.422 174.814 176.117 0.198 0.000 1.042 60 I CA -0.688 60.622 61.300 0.016 0.000 1.067 60 I CB 1.517 39.522 38.000 0.008 0.000 1.233 60 I HN 0.095 nan 8.210 nan 0.000 0.431 61 W N 4.488 125.736 121.300 -0.086 0.000 2.578 61 W HA 0.571 5.231 4.660 -0.000 0.000 0.346 61 W C -0.325 176.152 176.519 -0.070 0.000 1.075 61 W CA -0.886 56.413 57.345 -0.077 0.000 1.233 61 W CB 1.176 30.582 29.460 -0.090 0.000 1.358 61 W HN 0.309 nan 8.180 nan 0.000 0.574 62 Q N 1.264 121.163 119.800 0.164 0.000 2.310 62 Q HA 0.486 4.826 4.340 -0.000 0.000 0.270 62 Q C -0.595 175.446 176.000 0.067 0.000 1.025 62 Q CA -0.334 55.508 55.803 0.064 0.000 0.772 62 Q CB 2.590 31.323 28.738 -0.009 0.000 1.253 62 Q HN 0.228 nan 8.270 nan 0.000 0.450 63 T N 1.423 116.021 114.554 0.074 0.000 2.940 63 T HA 0.593 4.942 4.350 -0.000 0.000 0.288 63 T C -1.062 173.583 174.700 -0.092 0.000 1.033 63 T CA -0.492 61.647 62.100 0.066 0.000 1.033 63 T CB 1.481 70.547 68.868 0.331 0.000 1.079 63 T HN 0.554 nan 8.240 nan 0.000 0.496 64 D N -0.617 119.708 120.400 -0.125 0.000 2.710 64 D HA 0.463 5.103 4.640 -0.000 0.000 0.276 64 D C -1.936 174.265 176.300 -0.166 0.000 1.267 64 D CA -0.505 53.473 54.000 -0.037 0.000 0.772 64 D CB 1.057 41.859 40.800 0.004 0.000 1.299 64 D HN 0.292 nan 8.370 nan 0.000 0.421 65 F N 0.493 120.494 119.950 0.085 0.000 2.495 65 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 65 F C 0.361 176.272 175.800 0.185 0.000 1.103 65 F CA -0.240 57.804 58.000 0.074 0.000 0.949 65 F CB 2.474 41.447 39.000 -0.044 0.000 1.142 65 F HN 0.046 nan 8.300 nan 0.000 0.457 66 T N 4.644 119.455 114.554 0.429 0.000 2.933 66 T HA 0.492 4.842 4.350 -0.000 0.000 0.305 66 T C -1.267 173.563 174.700 0.217 0.000 1.092 66 T CA -0.553 61.717 62.100 0.282 0.000 1.008 66 T CB 0.989 69.929 68.868 0.120 0.000 1.102 66 T HN 0.488 nan 8.240 nan 0.000 0.469 67 L N 3.568 124.788 121.223 -0.006 0.000 2.290 67 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 67 L C -0.273 176.482 176.870 -0.191 0.000 1.078 67 L CA -0.370 54.272 54.840 -0.331 0.000 0.815 67 L CB 0.938 42.663 42.059 -0.557 0.000 1.162 67 L HN 0.587 nan 8.230 nan 0.000 0.435 68 E N 6.753 126.838 120.200 -0.191 0.000 2.346 68 E HA 0.322 4.672 4.350 -0.000 0.000 0.239 68 E C -2.185 174.330 176.600 -0.142 0.000 0.943 68 E CA -2.354 53.974 56.400 -0.119 0.000 0.751 68 E CB 1.420 31.082 29.700 -0.064 0.000 1.241 68 E HN 0.212 nan 8.360 nan 0.000 0.423 69 P HA -0.172 nan 4.420 nan 0.000 0.216 69 P C 0.695 177.939 177.300 -0.094 0.000 1.150 69 P CA 1.242 64.266 63.100 -0.127 0.000 0.843 69 P CB 0.227 31.867 31.700 -0.101 0.000 0.787 70 R N -1.237 119.220 120.500 -0.071 0.000 2.200 70 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 70 R C 1.516 177.774 176.300 -0.070 0.000 1.127 70 R CA 0.978 57.045 56.100 -0.054 0.000 0.989 70 R CB -0.459 29.825 30.300 -0.027 0.000 0.869 70 R HN 0.265 nan 8.270 nan 0.000 0.459 71 M N 0.180 119.733 119.600 -0.077 0.000 2.475 71 M HA 0.224 4.703 4.480 -0.000 0.000 0.261 71 M C 0.263 176.513 176.300 -0.083 0.000 1.177 71 M CA -0.188 55.066 55.300 -0.076 0.000 0.979 71 M CB 0.385 32.950 32.600 -0.058 0.000 1.482 71 M HN -0.036 nan 8.290 nan 0.000 0.484 72 A N 2.308 125.071 122.820 -0.095 0.000 2.406 72 A HA 0.251 4.571 4.320 -0.000 0.000 0.243 72 A C -1.028 176.513 177.584 -0.072 0.000 1.082 72 A CA -0.782 51.201 52.037 -0.091 0.000 0.786 72 A CB -0.285 18.658 19.000 -0.095 0.000 1.029 72 A HN 0.203 nan 8.150 nan 0.000 0.495 73 P HA -0.103 nan 4.420 nan 0.000 0.219 73 P C 0.374 177.654 177.300 -0.033 0.000 1.150 73 P CA 0.969 64.042 63.100 -0.045 0.000 0.814 73 P CB 0.099 31.782 31.700 -0.027 0.000 0.787 74 R N 0.991 121.481 120.500 -0.016 0.000 4.138 74 R HA 0.153 4.493 4.340 -0.000 0.000 0.206 74 R C 1.247 177.547 176.300 -0.001 0.000 1.667 74 R CA 0.022 56.138 56.100 0.026 0.000 1.481 74 R CB -0.589 29.730 30.300 0.032 0.000 1.388 74 R HN 0.206 nan 8.270 nan 0.000 0.776 75 S N -0.851 114.795 115.700 -0.091 0.000 2.650 75 S HA 0.022 4.492 4.470 -0.000 0.000 0.219 75 S C -0.048 174.432 174.600 -0.200 0.000 0.960 75 S CA -0.613 57.479 58.200 -0.181 0.000 0.925 75 S CB 0.050 63.080 63.200 -0.285 0.000 0.775 75 S HN 0.397 nan 8.310 nan 0.000 0.525 76 W N 1.441 122.769 121.300 0.046 0.000 2.331 76 W HA 0.593 5.253 4.660 -0.000 0.000 0.306 76 W C -0.754 175.877 176.519 0.188 0.000 1.162 76 W CA -1.051 56.366 57.345 0.120 0.000 1.232 76 W CB 0.753 30.275 29.460 0.103 0.000 1.235 76 W HN 0.049 nan 8.180 nan 0.000 0.479 77 L N 4.091 125.562 121.223 0.414 0.000 2.287 77 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 77 L C 0.381 177.290 176.870 0.065 0.000 1.022 77 L CA -1.208 53.757 54.840 0.207 0.000 0.814 77 L CB 1.007 43.112 42.059 0.076 0.000 1.217 77 L HN 0.485 nan 8.230 nan 0.000 0.420 78 A N 4.205 126.902 122.820 -0.204 0.000 2.320 78 A HA 0.682 5.002 4.320 -0.000 0.000 0.287 78 A C -0.343 176.783 177.584 -0.763 0.000 1.181 78 A CA -0.436 51.000 52.037 -1.002 0.000 0.831 78 A CB 0.399 18.495 19.000 -1.507 0.000 1.102 78 A HN 0.624 nan 8.150 nan 0.000 0.513 79 V N 0.727 120.305 119.914 -0.559 0.000 2.540 79 V HA 0.870 4.990 4.120 -0.000 0.000 0.302 79 V C -0.223 175.818 176.094 -0.088 0.000 1.035 79 V CA -0.354 61.812 62.300 -0.224 0.000 0.873 79 V CB 1.388 33.137 31.823 -0.123 0.000 0.992 79 V HN 0.702 nan 8.190 nan 0.000 0.428 80 T N 3.744 118.313 114.554 0.024 0.000 2.861 80 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 80 T C -0.940 173.632 174.700 -0.212 0.000 1.003 80 T CA -0.455 61.633 62.100 -0.019 0.000 0.977 80 T CB 1.805 70.678 68.868 0.008 0.000 0.996 80 T HN 1.040 nan 8.240 nan 0.000 0.448 81 V N 3.063 122.845 119.914 -0.220 0.000 2.638 81 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 81 V C -1.026 174.894 176.094 -0.289 0.000 1.052 81 V CA -0.889 61.257 62.300 -0.256 0.000 0.885 81 V CB 1.875 33.614 31.823 -0.140 0.000 0.999 81 V HN 0.935 nan 8.190 nan 0.000 0.424 82 D N 4.344 124.529 120.400 -0.359 0.000 2.338 82 D HA 0.052 4.692 4.640 -0.000 0.000 0.255 82 D C 1.392 177.692 176.300 0.000 0.000 1.237 82 D CA 0.465 54.387 54.000 -0.131 0.000 0.883 82 D CB 1.843 42.619 40.800 -0.040 0.000 1.087 82 D HN 0.861 nan 8.370 nan 0.000 0.485 83 T N 1.363 115.947 114.554 0.051 0.000 3.052 83 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 83 T C 1.386 176.079 174.700 -0.012 0.000 1.147 83 T CA 1.000 63.087 62.100 -0.023 0.000 1.089 83 T CB 0.136 68.962 68.868 -0.069 0.000 0.875 83 T HN 0.341 nan 8.240 nan 0.000 0.541 84 A N 1.710 124.558 122.820 0.047 0.000 1.944 84 A HA 0.293 4.613 4.320 -0.000 0.000 0.207 84 A C 2.530 180.143 177.584 0.049 0.000 1.265 84 A CA 0.797 52.871 52.037 0.062 0.000 0.712 84 A CB -0.370 18.673 19.000 0.070 0.000 0.915 84 A HN 0.618 nan 8.150 nan 0.000 0.470 85 S N -0.724 115.004 115.700 0.046 0.000 2.486 85 S HA 0.093 4.563 4.470 -0.000 0.000 0.220 85 S C 1.135 175.737 174.600 0.002 0.000 1.011 85 S CA 1.245 59.467 58.200 0.036 0.000 0.921 85 S CB -0.040 63.216 63.200 0.094 0.000 0.785 85 S HN 1.926 nan 8.310 nan 0.000 0.517 86 S N -0.062 115.626 115.700 -0.021 0.000 3.018 86 S HA -0.192 4.278 4.470 -0.000 0.000 0.274 86 S C 0.383 174.918 174.600 -0.110 0.000 1.300 86 S CA 0.451 58.614 58.200 -0.061 0.000 1.179 86 S CB -2.571 60.607 63.200 -0.038 0.000 1.427 86 S HN 1.786 nan 8.310 nan 0.000 0.668 87 A N 1.412 124.144 122.820 -0.147 0.000 2.406 87 A HA 0.678 4.998 4.320 -0.000 0.000 0.243 87 A C 0.578 178.004 177.584 -0.263 0.000 1.082 87 A CA 0.170 52.071 52.037 -0.225 0.000 0.786 87 A CB 0.025 18.812 19.000 -0.355 0.000 1.029 87 A HN 1.742 nan 8.150 nan 0.000 0.495 88 I N -1.259 119.173 120.570 -0.229 0.000 2.934 88 I HA 0.822 4.992 4.170 -0.000 0.000 0.306 88 I C -1.300 174.702 176.117 -0.191 0.000 1.110 88 I CA -1.012 60.157 61.300 -0.219 0.000 1.019 88 I CB 2.357 40.275 38.000 -0.137 0.000 1.227 88 I HN 0.338 nan 8.210 nan 0.000 0.434 89 V N 4.707 124.514 119.914 -0.177 0.000 2.709 89 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 89 V C -0.390 175.726 176.094 0.037 0.000 1.062 89 V CA -0.563 61.676 62.300 -0.103 0.000 0.901 89 V CB 1.808 33.507 31.823 -0.205 0.000 1.003 89 V HN 0.732 nan 8.190 nan 0.000 0.425 90 V N 1.246 121.188 119.914 0.048 0.000 2.841 90 V HA 1.021 5.141 4.120 -0.000 0.000 0.310 90 V C -0.420 175.703 176.094 0.049 0.000 1.090 90 V CA -0.401 61.932 62.300 0.054 0.000 0.930 90 V CB 1.970 33.790 31.823 -0.004 0.000 1.014 90 V HN 0.978 nan 8.190 nan 0.000 0.425 91 T N 0.733 115.310 114.554 0.039 0.000 2.903 91 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 91 T C -0.812 173.759 174.700 -0.215 0.000 1.093 91 T CA -0.603 61.455 62.100 -0.071 0.000 1.002 91 T CB 2.122 70.977 68.868 -0.022 0.000 1.127 91 T HN 0.997 nan 8.240 nan 0.000 0.488 92 Q N 0.696 120.271 119.800 -0.374 0.000 2.230 92 Q HA 0.399 4.739 4.340 -0.000 0.000 0.253 92 Q C -1.060 174.550 176.000 -0.650 0.000 0.919 92 Q CA -0.713 54.912 55.803 -0.297 0.000 0.908 92 Q CB 0.711 29.368 28.738 -0.136 0.000 1.245 92 Q HN 0.768 nan 8.270 nan 0.000 0.437 93 H N 1.421 120.572 119.070 0.134 0.000 2.930 93 H HA 0.198 4.754 4.556 -0.000 0.000 0.371 93 H C 0.070 175.512 175.328 0.189 0.000 1.169 93 H CA -0.343 55.794 56.048 0.148 0.000 1.157 93 H CB 2.107 31.972 29.762 0.172 0.000 1.789 93 H HN 0.935 nan 8.280 nan 0.000 0.547 94 G N 0.781 109.717 108.800 0.227 0.000 2.880 94 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 94 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 94 G C 0.580 175.625 174.900 0.241 0.000 1.157 94 G CA 0.148 45.370 45.100 0.204 0.000 0.779 94 G HN 0.419 nan 8.290 nan 0.000 0.539 95 R N -0.853 119.716 120.500 0.115 0.000 2.579 95 R HA 0.317 4.657 4.340 -0.000 0.000 0.260 95 R C -1.466 174.488 176.300 -0.576 0.000 1.103 95 R CA -0.630 55.366 56.100 -0.173 0.000 0.942 95 R CB 1.757 31.991 30.300 -0.111 0.000 1.251 95 R HN -0.098 nan 8.270 nan 0.000 0.450 96 V N 4.053 123.289 119.914 -1.131 0.000 2.377 96 V HA 0.214 4.334 4.120 -0.000 0.000 0.254 96 V C 0.352 175.901 176.094 -0.908 0.000 1.060 96 V CA 0.344 61.730 62.300 -1.523 0.000 1.068 96 V CB -0.016 30.689 31.823 -1.863 0.000 1.113 96 V HN 0.864 nan 8.190 nan 0.000 0.484 97 T N 0.311 114.461 114.554 -0.673 0.000 2.865 97 T HA 0.352 4.702 4.350 -0.000 0.000 0.294 97 T C 0.942 175.421 174.700 -0.369 0.000 1.119 97 T CA -0.099 61.741 62.100 -0.433 0.000 1.007 97 T CB 1.866 70.569 68.868 -0.276 0.000 1.225 97 T HN 0.180 nan 8.240 nan 0.000 0.515 98 S N 0.148 115.677 115.700 -0.285 0.000 2.382 98 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 98 S C 2.124 176.592 174.600 -0.221 0.000 1.027 98 S CA 1.316 59.373 58.200 -0.238 0.000 0.991 98 S CB -0.564 62.556 63.200 -0.134 0.000 0.823 98 S HN 0.571 nan 8.310 nan 0.000 0.469 99 V N 1.943 121.763 119.914 -0.158 0.000 2.295 99 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 99 V C 2.645 178.677 176.094 -0.102 0.000 1.049 99 V CA 1.731 63.971 62.300 -0.100 0.000 1.024 99 V CB -1.218 30.578 31.823 -0.045 0.000 0.648 99 V HN 0.545 nan 8.190 nan 0.000 0.447 100 A N -0.477 122.257 122.820 -0.143 0.000 1.877 100 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 100 A C 2.428 179.794 177.584 -0.362 0.000 1.186 100 A CA 2.092 54.017 52.037 -0.187 0.000 0.620 100 A CB -0.805 18.013 19.000 -0.303 0.000 0.822 100 A HN 0.301 nan 8.150 nan 0.000 0.443 101 V N 0.007 119.676 119.914 -0.409 0.000 2.332 101 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 101 V C 2.698 178.366 176.094 -0.709 0.000 1.055 101 V CA 2.446 64.364 62.300 -0.637 0.000 1.038 101 V CB -0.750 30.659 31.823 -0.691 0.000 0.651 101 V HN 0.678 nan 8.190 nan 0.000 0.450 102 Q N -1.124 118.321 119.800 -0.593 0.000 2.079 102 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 102 Q C 2.209 178.005 176.000 -0.340 0.000 0.974 102 Q CA 1.969 57.260 55.803 -0.852 0.000 0.840 102 Q CB -0.356 27.866 28.738 -0.859 0.000 0.898 102 Q HN 0.818 nan 8.270 nan 0.000 0.430 103 H N -0.601 118.363 119.070 -0.178 0.000 2.352 103 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 103 H C 2.208 177.574 175.328 0.063 0.000 1.097 103 H CA 1.599 57.668 56.048 0.034 0.000 1.311 103 H CB 0.158 29.984 29.762 0.106 0.000 1.377 103 H HN 0.339 nan 8.280 nan 0.000 0.504 104 H N -0.118 118.843 119.070 -0.181 0.000 2.293 104 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 104 H C 2.005 177.290 175.328 -0.072 0.000 1.082 104 H CA 2.258 58.159 56.048 -0.245 0.000 1.308 104 H CB -0.549 28.931 29.762 -0.470 0.000 1.375 104 H HN 0.402 nan 8.280 nan 0.000 0.495 105 W N 0.762 121.871 121.300 -0.317 0.000 2.363 105 W HA 0.003 4.663 4.660 -0.000 0.000 0.296 105 W C 2.780 179.252 176.519 -0.078 0.000 1.212 105 W CA 1.389 58.587 57.345 -0.244 0.000 1.260 105 W CB -1.201 28.154 29.460 -0.176 0.000 1.131 105 W HN 0.444 nan 8.180 nan 0.000 0.530 106 A N -0.009 122.971 122.820 0.267 0.000 1.940 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 106 A C 2.052 179.745 177.584 0.181 0.000 1.176 106 A CA 2.550 54.760 52.037 0.287 0.000 0.631 106 A CB -1.111 18.171 19.000 0.470 0.000 0.814 106 A HN 0.209 nan 8.150 nan 0.000 0.446 107 T N -0.065 114.563 114.554 0.123 0.000 2.737 107 T HA 0.051 4.400 4.350 -0.000 0.000 0.265 107 T C 2.264 176.977 174.700 0.022 0.000 1.038 107 T CA 1.464 63.607 62.100 0.072 0.000 1.144 107 T CB -0.422 68.445 68.868 -0.000 0.000 0.866 107 T HN 0.596 nan 8.240 nan 0.000 0.434 108 A N 1.287 124.065 122.820 -0.070 0.000 1.883 108 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 108 A C 2.254 179.922 177.584 0.141 0.000 1.186 108 A CA 1.397 53.381 52.037 -0.088 0.000 0.624 108 A CB -0.862 18.006 19.000 -0.219 0.000 0.822 108 A HN 0.529 nan 8.150 nan 0.000 0.444 109 I N -0.117 120.597 120.570 0.241 0.000 2.163 109 I HA -0.318 3.851 4.170 -0.000 0.000 0.243 109 I C 2.955 179.203 176.117 0.218 0.000 1.085 109 I CA 1.159 62.597 61.300 0.231 0.000 1.347 109 I CB -0.389 37.560 38.000 -0.085 0.000 1.044 109 I HN 0.360 nan 8.210 nan 0.000 0.408 110 A N 0.209 123.138 122.820 0.181 0.000 1.978 110 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 110 A C 2.402 180.107 177.584 0.202 0.000 1.170 110 A CA 1.932 54.086 52.037 0.194 0.000 0.636 110 A CB -0.776 18.328 19.000 0.173 0.000 0.810 110 A HN 0.282 nan 8.150 nan 0.000 0.448 111 V N -0.876 119.145 119.914 0.177 0.000 2.379 111 V HA -0.044 4.076 4.120 -0.000 0.000 0.243 111 V C 2.179 178.441 176.094 0.280 0.000 1.035 111 V CA 1.595 64.004 62.300 0.182 0.000 1.035 111 V CB -0.416 31.455 31.823 0.080 0.000 0.673 111 V HN 0.526 nan 8.190 nan 0.000 0.457 112 L N -0.492 120.858 121.223 0.212 0.000 2.616 112 L HA 0.540 4.880 4.340 -0.000 0.000 0.229 112 L C 0.991 178.118 176.870 0.427 0.000 1.110 112 L CA 0.623 55.578 54.840 0.192 0.000 0.884 112 L CB 0.066 42.069 42.059 -0.092 0.000 1.115 112 L HN 0.532 nan 8.230 nan 0.000 0.481 113 G N 0.866 109.918 108.800 0.421 0.000 2.663 113 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 113 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 113 G C -0.701 174.324 174.900 0.208 0.000 1.288 113 G CA -0.855 44.449 45.100 0.341 0.000 0.836 113 G HN 0.080 nan 8.290 nan 0.000 0.584 114 R N 1.281 121.834 120.500 0.087 0.000 2.316 114 R HA 0.378 4.718 4.340 -0.000 0.000 0.314 114 R C -1.699 174.421 176.300 -0.301 0.000 1.069 114 R CA -1.041 55.001 56.100 -0.097 0.000 0.959 114 R CB 0.666 30.992 30.300 0.044 0.000 0.987 114 R HN 0.486 nan 8.270 nan 0.000 0.446 115 P HA 0.199 nan 4.420 nan 0.000 0.278 115 P C -0.474 176.514 177.300 -0.521 0.000 1.258 115 P CA -0.451 62.116 63.100 -0.889 0.000 0.811 115 P CB 1.130 31.596 31.700 -2.056 0.000 1.063 116 K N 0.052 120.222 120.400 -0.383 0.000 2.211 116 K HA 0.348 4.668 4.320 -0.000 0.000 0.201 116 K C 0.536 176.999 176.600 -0.229 0.000 1.052 116 K CA 0.624 56.770 56.287 -0.235 0.000 0.973 116 K CB -0.165 32.245 32.500 -0.149 0.000 0.766 116 K HN 0.661 nan 8.250 nan 0.000 0.466 117 A N -0.076 122.575 122.820 -0.283 0.000 2.589 117 A HA 0.670 4.989 4.320 -0.000 0.000 0.296 117 A C -1.470 175.971 177.584 -0.238 0.000 1.062 117 A CA -0.712 51.199 52.037 -0.211 0.000 0.686 117 A CB 1.061 19.998 19.000 -0.105 0.000 1.282 117 A HN 0.043 nan 8.150 nan 0.000 0.404 118 I N 1.531 121.982 120.570 -0.197 0.000 2.498 118 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 118 I C -0.350 175.765 176.117 -0.003 0.000 1.032 118 I CA -0.814 60.401 61.300 -0.142 0.000 1.073 118 I CB 2.147 39.907 38.000 -0.400 0.000 1.251 118 I HN 0.470 nan 8.210 nan 0.000 0.426 119 K N 4.886 125.309 120.400 0.038 0.000 2.206 119 K HA 0.684 5.004 4.320 -0.000 0.000 0.264 119 K C -0.558 176.042 176.600 -0.001 0.000 0.967 119 K CA -0.079 56.241 56.287 0.057 0.000 0.844 119 K CB 1.829 34.335 32.500 0.009 0.000 1.099 119 K HN 0.890 nan 8.250 nan 0.000 0.441 120 T N -0.544 114.006 114.554 -0.007 0.000 2.618 120 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 120 T C -0.542 174.105 174.700 -0.088 0.000 1.027 120 T CA -0.634 61.324 62.100 -0.236 0.000 1.063 120 T CB 1.028 69.331 68.868 -0.941 0.000 1.440 120 T HN 0.509 nan 8.240 nan 0.000 0.505 121 D N -0.532 119.828 120.400 -0.067 0.000 2.549 121 D HA 0.298 4.938 4.640 -0.000 0.000 0.270 121 D C 0.626 177.058 176.300 0.220 0.000 1.181 121 D CA -0.781 53.278 54.000 0.098 0.000 1.070 121 D CB 0.058 40.936 40.800 0.130 0.000 1.154 121 D HN 0.638 nan 8.370 nan 0.000 0.602 122 N N -1.414 117.386 118.700 0.168 0.000 2.575 122 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 122 N C 0.987 176.612 175.510 0.191 0.000 1.200 122 N CA 0.006 53.153 53.050 0.161 0.000 0.897 122 N CB -0.450 38.087 38.487 0.084 0.000 0.990 122 N HN 0.533 nan 8.380 nan 0.000 0.449 123 G N 0.147 109.114 108.800 0.278 0.000 2.349 123 G HA2 0.026 3.986 3.960 -0.000 0.000 0.232 123 G HA3 0.026 3.986 3.960 -0.000 0.000 0.232 123 G C 1.067 175.984 174.900 0.030 0.000 1.240 123 G CA 0.169 45.347 45.100 0.129 0.000 0.870 123 G HN 0.385 nan 8.290 nan 0.000 0.528 124 S N 0.490 116.140 115.700 -0.083 0.000 2.400 124 S HA -0.288 4.182 4.470 -0.000 0.000 0.232 124 S C 2.456 176.961 174.600 -0.158 0.000 1.025 124 S CA 1.708 59.853 58.200 -0.091 0.000 0.993 124 S CB -1.059 62.072 63.200 -0.115 0.000 0.808 124 S HN 1.256 nan 8.310 nan 0.000 0.478 125 C N -0.363 118.715 119.300 -0.370 0.000 2.432 125 C HA 0.226 4.686 4.460 -0.000 0.000 0.282 125 C C 2.024 176.781 174.990 -0.389 0.000 1.388 125 C CA -0.279 58.447 59.018 -0.487 0.000 1.777 125 C CB -1.994 25.288 27.740 -0.763 0.000 1.882 125 C HN 0.451 nan 8.230 nan 0.000 0.520 126 F N 2.245 122.229 119.950 0.056 0.000 2.505 126 F HA 0.134 4.661 4.527 -0.000 0.000 0.289 126 F C 2.648 178.625 175.800 0.295 0.000 1.101 126 F CA 1.339 59.455 58.000 0.193 0.000 1.446 126 F CB -1.066 38.098 39.000 0.274 0.000 1.123 126 F HN 0.303 nan 8.300 nan 0.000 0.564 127 T N -2.310 112.450 114.554 0.344 0.000 3.107 127 T HA 0.108 4.458 4.350 -0.000 0.000 0.249 127 T C 0.851 175.646 174.700 0.158 0.000 1.096 127 T CA 0.151 62.397 62.100 0.243 0.000 1.012 127 T CB -0.846 68.115 68.868 0.156 0.000 0.977 127 T HN 0.111 nan 8.240 nan 0.000 0.527 128 S N 0.813 116.588 115.700 0.125 0.000 2.576 128 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 128 S C 1.203 175.872 174.600 0.115 0.000 1.339 128 S CA -0.786 57.463 58.200 0.081 0.000 1.039 128 S CB 1.408 64.625 63.200 0.029 0.000 0.902 128 S HN 0.376 nan 8.310 nan 0.000 0.516 129 K N 1.515 121.969 120.400 0.091 0.000 2.211 129 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 129 K C 2.188 178.864 176.600 0.127 0.000 1.047 129 K CA 1.499 57.847 56.287 0.102 0.000 0.935 129 K CB -0.506 32.038 32.500 0.073 0.000 0.728 129 K HN 0.692 nan 8.250 nan 0.000 0.452 130 S N -0.398 115.372 115.700 0.116 0.000 2.355 130 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 130 S C 1.783 176.516 174.600 0.221 0.000 1.031 130 S CA 1.963 60.248 58.200 0.141 0.000 0.993 130 S CB -0.297 62.957 63.200 0.089 0.000 0.859 130 S HN 0.427 nan 8.310 nan 0.000 0.453 131 T N 1.571 116.251 114.554 0.210 0.000 2.812 131 T HA 0.000 4.350 4.350 -0.000 0.000 0.264 131 T C 1.920 176.860 174.700 0.401 0.000 1.042 131 T CA 1.286 63.568 62.100 0.304 0.000 1.140 131 T CB -0.290 68.732 68.868 0.256 0.000 0.870 131 T HN 0.439 nan 8.240 nan 0.000 0.445 132 R N 1.124 121.813 120.500 0.315 0.000 2.105 132 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 132 R C 2.154 178.609 176.300 0.259 0.000 1.135 132 R CA 1.559 57.834 56.100 0.291 0.000 0.967 132 R CB -0.058 30.372 30.300 0.218 0.000 0.861 132 R HN 0.459 nan 8.270 nan 0.000 0.442 133 E N -1.138 119.211 120.200 0.248 0.000 2.158 133 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 133 E C 1.415 178.178 176.600 0.270 0.000 0.982 133 E CA 0.848 57.372 56.400 0.208 0.000 0.823 133 E CB -0.133 29.668 29.700 0.168 0.000 0.766 133 E HN 0.440 nan 8.360 nan 0.000 0.468 134 W N 1.520 122.932 121.300 0.185 0.000 2.353 134 W HA -0.172 4.488 4.660 -0.000 0.000 0.319 134 W C 1.787 178.486 176.519 0.301 0.000 1.207 134 W CA 1.359 58.862 57.345 0.264 0.000 1.291 134 W CB -0.296 29.345 29.460 0.302 0.000 1.159 134 W HN -0.050 nan 8.180 nan 0.000 0.478 135 L N 0.494 122.075 121.223 0.597 0.000 2.013 135 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 135 L C 2.720 179.681 176.870 0.151 0.000 1.073 135 L CA 1.677 56.714 54.840 0.328 0.000 0.753 135 L CB -1.562 40.632 42.059 0.225 0.000 0.890 135 L HN 0.141 nan 8.230 nan 0.000 0.432 136 A N -0.047 122.858 122.820 0.141 0.000 1.892 136 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 136 A C 2.393 179.977 177.584 -0.001 0.000 1.188 136 A CA 1.889 53.966 52.037 0.066 0.000 0.631 136 A CB -0.581 18.463 19.000 0.073 0.000 0.822 136 A HN 0.349 nan 8.150 nan 0.000 0.447 137 R N -2.235 118.244 120.500 -0.036 0.000 2.096 137 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 137 R C 1.800 177.936 176.300 -0.272 0.000 1.127 137 R CA 1.565 57.561 56.100 -0.173 0.000 0.968 137 R CB -0.307 29.841 30.300 -0.253 0.000 0.861 137 R HN 0.756 nan 8.270 nan 0.000 0.440 138 W N 0.099 121.200 121.300 -0.332 0.000 2.937 138 W HA 0.118 4.778 4.660 -0.000 0.000 0.245 138 W C 1.030 177.414 176.519 -0.225 0.000 1.306 138 W CA 0.921 58.058 57.345 -0.345 0.000 1.470 138 W CB 0.147 29.298 29.460 -0.516 0.000 1.132 138 W HN 0.292 nan 8.180 nan 0.000 0.675 139 G N 1.388 110.189 108.800 0.002 0.000 2.273 139 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 139 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 139 G C -0.216 174.667 174.900 -0.028 0.000 1.047 139 G CA -0.165 44.923 45.100 -0.020 0.000 0.869 139 G HN 0.239 nan 8.290 nan 0.000 0.502 140 I N 0.809 121.361 120.570 -0.030 0.000 2.339 140 I HA 0.578 4.748 4.170 -0.000 0.000 0.290 140 I C 0.929 176.997 176.117 -0.081 0.000 0.994 140 I CA -0.666 60.566 61.300 -0.114 0.000 1.191 140 I CB 1.601 39.470 38.000 -0.219 0.000 1.343 140 I HN 0.309 nan 8.210 nan 0.000 0.458 141 A N 6.360 129.132 122.820 -0.079 0.000 2.425 141 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 141 A C -0.473 177.122 177.584 0.018 0.000 1.077 141 A CA 0.182 52.206 52.037 -0.021 0.000 0.781 141 A CB 0.211 19.193 19.000 -0.031 0.000 1.020 141 A HN 0.898 nan 8.150 nan 0.000 0.494 142 H N -0.264 118.771 119.070 -0.057 0.000 2.806 142 H HA 0.597 5.153 4.556 -0.000 0.000 0.367 142 H C -1.341 173.976 175.328 -0.019 0.000 1.136 142 H CA -0.530 55.490 56.048 -0.047 0.000 1.178 142 H CB 1.802 31.564 29.762 0.001 0.000 1.718 142 H HN 0.636 nan 8.280 nan 0.000 0.540 143 T N 2.756 117.339 114.554 0.049 0.000 2.916 143 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 143 T C -0.644 173.963 174.700 -0.155 0.000 1.031 143 T CA -0.879 61.145 62.100 -0.127 0.000 0.993 143 T CB 1.591 70.440 68.868 -0.031 0.000 1.045 143 T HN 0.666 nan 8.240 nan 0.000 0.454 144 T N -0.228 114.209 114.554 -0.194 0.000 2.807 144 T HA 0.747 5.097 4.350 -0.000 0.000 0.279 144 T C 0.758 175.438 174.700 -0.034 0.000 0.993 144 T CA -0.487 61.562 62.100 -0.085 0.000 0.970 144 T CB 1.758 70.576 68.868 -0.083 0.000 0.950 144 T HN 0.633 nan 8.240 nan 0.000 0.441 145 G N 2.538 111.334 108.800 -0.007 0.000 2.992 145 G HA2 0.606 4.565 3.960 -0.000 0.000 0.201 145 G HA3 0.606 4.565 3.960 -0.000 0.000 0.201 145 G C -0.378 174.530 174.900 0.013 0.000 2.057 145 G CA -0.102 44.995 45.100 -0.005 0.000 0.800 145 G HN 1.064 nan 8.290 nan 0.000 0.700 146 I N 0.112 120.694 120.570 0.019 0.000 2.787 146 I HA 0.490 4.660 4.170 -0.000 0.000 0.294 146 I C -2.675 173.466 176.117 0.040 0.000 1.365 146 I CA -2.624 58.694 61.300 0.031 0.000 1.029 146 I CB 2.457 40.469 38.000 0.021 0.000 1.313 146 I HN 0.163 nan 8.210 nan 0.000 0.431 147 P HA 0.385 nan 4.420 nan 0.000 0.263 147 P C -0.098 177.230 177.300 0.047 0.000 1.247 147 P CA 0.643 63.782 63.100 0.065 0.000 0.876 147 P CB -0.174 31.573 31.700 0.077 0.000 0.928 148 G N 3.108 111.932 108.800 0.039 0.000 2.336 148 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.286 148 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.286 148 G C -0.456 174.454 174.900 0.017 0.000 1.269 148 G CA -0.538 44.580 45.100 0.028 0.000 0.873 148 G HN 0.302 nan 8.290 nan 0.000 0.494 149 N N 1.185 119.892 118.700 0.011 0.000 2.378 149 N HA 0.167 4.906 4.740 -0.000 0.000 0.243 149 N C 0.852 176.356 175.510 -0.009 0.000 1.137 149 N CA 0.526 53.577 53.050 0.002 0.000 0.862 149 N CB 0.422 38.914 38.487 0.008 0.000 1.116 149 N HN 0.681 nan 8.380 nan 0.000 0.499 150 S N 0.124 115.818 115.700 -0.010 0.000 2.564 150 S HA 0.145 4.615 4.470 -0.000 0.000 0.278 150 S C 0.346 174.921 174.600 -0.042 0.000 1.333 150 S CA -0.685 57.505 58.200 -0.018 0.000 1.048 150 S CB 0.936 64.130 63.200 -0.010 0.000 0.900 150 S HN 0.079 nan 8.310 nan 0.000 0.505 151 Q N 1.719 121.486 119.800 -0.055 0.000 2.604 151 Q HA 0.356 4.696 4.340 -0.000 0.000 0.307 151 Q C 1.188 177.134 176.000 -0.090 0.000 1.208 151 Q CA 1.335 57.081 55.803 -0.094 0.000 1.059 151 Q CB -0.805 27.879 28.738 -0.089 0.000 1.127 151 Q HN 1.188 nan 8.270 nan 0.000 0.425 152 G N 1.715 110.452 108.800 -0.105 0.000 2.870 152 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 152 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 152 G C 0.386 175.244 174.900 -0.070 0.000 0.973 152 G CA 0.013 45.061 45.100 -0.087 0.000 0.807 152 G HN 0.410 nan 8.290 nan 0.000 0.573 153 Q N -0.635 119.125 119.800 -0.067 0.000 1.988 153 Q HA 0.623 4.963 4.340 -0.000 0.000 0.202 153 Q C 1.988 177.960 176.000 -0.047 0.000 0.760 153 Q CA 1.352 57.127 55.803 -0.047 0.000 0.940 153 Q CB 0.281 29.006 28.738 -0.022 0.000 1.214 153 Q HN 0.589 nan 8.270 nan 0.000 0.432 154 A N 0.500 123.279 122.820 -0.067 0.000 1.877 154 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 154 A C 1.931 179.481 177.584 -0.058 0.000 1.186 154 A CA 1.624 53.626 52.037 -0.058 0.000 0.620 154 A CB -0.409 18.545 19.000 -0.077 0.000 0.822 154 A HN 0.509 nan 8.150 nan 0.000 0.443 155 M N -0.801 118.747 119.600 -0.086 0.000 2.108 155 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 155 M C 2.018 178.283 176.300 -0.058 0.000 1.066 155 M CA 1.897 57.150 55.300 -0.078 0.000 1.107 155 M CB -0.141 32.393 32.600 -0.109 0.000 1.356 155 M HN 0.236 nan 8.290 nan 0.000 0.406 156 V N -0.113 119.768 119.914 -0.054 0.000 2.809 156 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 156 V C 1.801 177.878 176.094 -0.029 0.000 1.080 156 V CA 2.025 64.297 62.300 -0.046 0.000 1.102 156 V CB -0.369 31.429 31.823 -0.041 0.000 0.705 156 V HN 0.554 nan 8.190 nan 0.000 0.475 157 E N 0.108 120.295 120.200 -0.022 0.000 2.072 157 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 157 E C 2.323 178.919 176.600 -0.007 0.000 0.985 157 E CA 1.303 57.699 56.400 -0.006 0.000 0.801 157 E CB -0.138 29.560 29.700 -0.003 0.000 0.750 157 E HN 0.458 nan 8.360 nan 0.000 0.452 158 R N -0.379 120.113 120.500 -0.014 0.000 2.115 158 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 158 R C 1.957 178.247 176.300 -0.016 0.000 1.100 158 R CA 1.152 57.246 56.100 -0.010 0.000 0.980 158 R CB -0.291 30.004 30.300 -0.009 0.000 0.875 158 R HN 0.208 nan 8.270 nan 0.000 0.445 159 A N 0.401 123.205 122.820 -0.027 0.000 1.933 159 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 159 A C 1.704 179.272 177.584 -0.026 0.000 1.175 159 A CA 1.814 53.830 52.037 -0.035 0.000 0.628 159 A CB -0.691 18.277 19.000 -0.053 0.000 0.814 159 A HN 0.544 nan 8.150 nan 0.000 0.444 160 N N -0.691 117.999 118.700 -0.017 0.000 2.043 160 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 160 N C 2.036 177.544 175.510 -0.005 0.000 1.037 160 N CA 1.389 54.435 53.050 -0.007 0.000 0.851 160 N CB -0.220 38.272 38.487 0.008 0.000 1.027 160 N HN 0.442 nan 8.380 nan 0.000 0.422 161 R N 1.031 121.530 120.500 -0.003 0.000 2.097 161 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 161 R C 2.394 178.692 176.300 -0.004 0.000 1.135 161 R CA 1.188 57.287 56.100 -0.002 0.000 0.934 161 R CB -0.836 29.464 30.300 0.000 0.000 0.846 161 R HN 0.261 nan 8.270 nan 0.000 0.431 162 L N 0.567 121.785 121.223 -0.007 0.000 1.990 162 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 162 L C 2.614 179.479 176.870 -0.007 0.000 1.072 162 L CA 1.094 55.928 54.840 -0.009 0.000 0.755 162 L CB -0.671 41.379 42.059 -0.016 0.000 0.889 162 L HN 0.189 nan 8.230 nan 0.000 0.432 163 L N 0.395 121.612 121.223 -0.011 0.000 2.013 163 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 163 L C 2.717 179.587 176.870 -0.001 0.000 1.073 163 L CA 1.965 56.801 54.840 -0.007 0.000 0.753 163 L CB -0.633 41.419 42.059 -0.012 0.000 0.890 163 L HN 0.201 nan 8.230 nan 0.000 0.432 164 K N -0.845 119.553 120.400 -0.002 0.000 2.032 164 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 164 K C 1.778 178.379 176.600 0.003 0.000 1.048 164 K CA 2.067 58.354 56.287 -0.001 0.000 0.927 164 K CB -0.322 32.176 32.500 -0.004 0.000 0.712 164 K HN 0.376 nan 8.250 nan 0.000 0.441 165 D N 0.282 120.684 120.400 0.003 0.000 2.117 165 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 165 D C 2.096 178.402 176.300 0.010 0.000 0.987 165 D CA 0.981 54.984 54.000 0.005 0.000 0.829 165 D CB -0.168 40.634 40.800 0.003 0.000 0.961 165 D HN 0.113 nan 8.370 nan 0.000 0.460 166 R N 0.348 120.854 120.500 0.010 0.000 2.105 166 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 166 R C 2.089 178.405 176.300 0.026 0.000 1.135 166 R CA 0.595 56.705 56.100 0.018 0.000 0.967 166 R CB -0.474 29.836 30.300 0.017 0.000 0.861 166 R HN 0.164 nan 8.270 nan 0.000 0.442 167 I N 0.183 120.767 120.570 0.023 0.000 2.163 167 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 167 I C 2.359 178.497 176.117 0.036 0.000 1.081 167 I CA 1.327 62.644 61.300 0.029 0.000 1.353 167 I CB -1.095 36.915 38.000 0.017 0.000 1.054 167 I HN 0.256 nan 8.210 nan 0.000 0.407 168 R N 0.804 121.319 120.500 0.025 0.000 2.103 168 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 168 R C 2.285 178.602 176.300 0.029 0.000 1.142 168 R CA 1.606 57.722 56.100 0.026 0.000 0.960 168 R CB -0.063 30.246 30.300 0.015 0.000 0.858 168 R HN 0.204 nan 8.270 nan 0.000 0.439 169 V N 0.933 120.861 119.914 0.023 0.000 2.307 169 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 169 V C 2.163 178.271 176.094 0.022 0.000 1.045 169 V CA 1.293 63.604 62.300 0.018 0.000 1.024 169 V CB -0.370 31.463 31.823 0.016 0.000 0.651 169 V HN 0.242 nan 8.190 nan 0.000 0.449 170 L N 0.248 121.494 121.223 0.038 0.000 2.156 170 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 170 L C 2.518 179.432 176.870 0.073 0.000 1.095 170 L CA 1.912 56.782 54.840 0.049 0.000 0.770 170 L CB -1.523 40.575 42.059 0.065 0.000 0.914 170 L HN 0.282 nan 8.230 nan 0.000 0.439 171 A N -0.345 122.537 122.820 0.103 0.000 1.841 171 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 171 A C 2.212 179.849 177.584 0.088 0.000 1.195 171 A CA 1.423 53.576 52.037 0.193 0.000 0.611 171 A CB -0.491 18.607 19.000 0.163 0.000 0.835 171 A HN 0.461 nan 8.150 nan 0.000 0.443 172 E N -0.506 119.716 120.200 0.037 0.000 2.153 172 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 172 E C 1.989 178.544 176.600 -0.074 0.000 0.988 172 E CA 0.687 57.079 56.400 -0.013 0.000 0.811 172 E CB -0.370 29.329 29.700 -0.001 0.000 0.746 172 E HN 0.610 nan 8.360 nan 0.000 0.466 173 G N 1.432 110.195 108.800 -0.062 0.000 2.448 173 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 173 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 173 G C 0.884 175.685 174.900 -0.165 0.000 1.127 173 G CA 0.767 45.818 45.100 -0.082 0.000 0.766 173 G HN 0.110 nan 8.290 nan 0.000 0.552 174 D N -0.292 119.941 120.400 -0.279 0.000 2.340 174 D HA 0.277 4.917 4.640 -0.000 0.000 0.217 174 D C 1.809 177.577 176.300 -0.887 0.000 1.081 174 D CA 0.636 54.297 54.000 -0.565 0.000 0.842 174 D CB 0.019 40.403 40.800 -0.693 0.000 0.934 174 D HN 0.324 nan 8.370 nan 0.000 0.511 175 G N 0.675 109.171 108.800 -0.507 0.000 2.143 175 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 175 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 175 G C -0.006 174.753 174.900 -0.235 0.000 0.981 175 G CA -0.437 44.450 45.100 -0.354 0.000 0.665 175 G HN 0.240 nan 8.290 nan 0.000 0.528 176 F N 0.367 120.312 119.950 -0.008 0.000 2.467 176 F HA 0.634 5.161 4.527 -0.000 0.000 0.349 176 F C 1.485 177.278 175.800 -0.011 0.000 1.182 176 F CA -1.237 56.757 58.000 -0.010 0.000 1.279 176 F CB 0.749 39.743 39.000 -0.011 0.000 1.626 176 F HN -0.034 nan 8.300 nan 0.000 0.596 177 M N 0.665 120.341 119.600 0.128 0.000 2.557 177 M HA -0.073 4.407 4.480 -0.000 0.000 0.259 177 M C 0.969 177.307 176.300 0.064 0.000 1.086 177 M CA 1.063 56.405 55.300 0.070 0.000 1.096 177 M CB -0.678 31.944 32.600 0.036 0.000 1.424 177 M HN 0.238 nan 8.290 nan 0.000 0.488 178 K N -1.150 119.300 120.400 0.083 0.000 2.989 178 K HA 0.429 4.749 4.320 -0.000 0.000 0.260 178 K C 0.183 176.796 176.600 0.022 0.000 0.982 178 K CA -0.844 55.467 56.287 0.041 0.000 1.553 178 K CB -0.209 32.309 32.500 0.029 0.000 3.152 178 K HN -0.132 nan 8.250 nan 0.000 0.970 179 R N 0.883 121.373 120.500 -0.016 0.000 2.490 179 R HA 0.247 4.587 4.340 -0.000 0.000 0.280 179 R C -0.513 175.712 176.300 -0.125 0.000 1.077 179 R CA -0.265 55.798 56.100 -0.061 0.000 1.065 179 R CB 0.066 30.323 30.300 -0.071 0.000 1.003 179 R HN 0.462 nan 8.270 nan 0.000 0.470 180 I N 6.593 127.056 120.570 -0.179 0.000 2.441 180 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 180 I C -1.831 174.039 176.117 -0.412 0.000 1.049 180 I CA -2.234 58.831 61.300 -0.391 0.000 1.381 180 I CB 1.223 39.073 38.000 -0.250 0.000 1.409 180 I HN 0.461 nan 8.210 nan 0.000 0.523 181 P HA -0.032 nan 4.420 nan 0.000 0.264 181 P C 0.665 177.818 177.300 -0.244 0.000 1.179 181 P CA 0.278 63.158 63.100 -0.367 0.000 0.763 181 P CB 0.432 31.891 31.700 -0.402 0.000 0.806 182 T N 0.943 115.406 114.554 -0.152 0.000 2.720 182 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 182 T C 1.716 176.363 174.700 -0.088 0.000 1.037 182 T CA 2.228 64.265 62.100 -0.104 0.000 1.144 182 T CB -0.713 68.113 68.868 -0.071 0.000 0.864 182 T HN 0.602 nan 8.240 nan 0.000 0.444 183 S N 0.821 116.472 115.700 -0.082 0.000 2.507 183 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 183 S C 1.592 176.160 174.600 -0.053 0.000 0.988 183 S CA 0.513 58.680 58.200 -0.054 0.000 0.944 183 S CB -0.132 63.045 63.200 -0.039 0.000 0.762 183 S HN 0.340 nan 8.310 nan 0.000 0.526 184 K N 0.512 120.856 120.400 -0.092 0.000 2.358 184 K HA 0.264 4.584 4.320 -0.000 0.000 0.200 184 K C 1.607 178.170 176.600 -0.060 0.000 1.030 184 K CA -0.012 56.236 56.287 -0.065 0.000 1.097 184 K CB 0.153 32.599 32.500 -0.090 0.000 0.862 184 K HN 0.505 nan 8.250 nan 0.000 0.534 185 Q N 0.197 119.950 119.800 -0.078 0.000 2.049 185 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 185 Q C 2.092 178.075 176.000 -0.029 0.000 0.971 185 Q CA 1.594 57.362 55.803 -0.059 0.000 0.833 185 Q CB -0.202 28.494 28.738 -0.069 0.000 0.896 185 Q HN 0.359 nan 8.270 nan 0.000 0.434 186 G N 1.211 109.996 108.800 -0.026 0.000 2.545 186 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 186 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 186 G C 1.179 176.077 174.900 -0.002 0.000 1.218 186 G CA 1.165 46.256 45.100 -0.015 0.000 0.787 186 G HN 0.388 nan 8.290 nan 0.000 0.571 187 E N -0.192 120.009 120.200 0.002 0.000 2.070 187 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 187 E C 2.446 179.059 176.600 0.022 0.000 1.004 187 E CA 1.062 57.467 56.400 0.009 0.000 0.805 187 E CB -0.276 29.431 29.700 0.011 0.000 0.744 187 E HN 0.428 nan 8.360 nan 0.000 0.451 188 L N 0.350 121.591 121.223 0.031 0.000 2.131 188 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 188 L C 2.361 179.255 176.870 0.041 0.000 1.092 188 L CA 0.733 55.602 54.840 0.049 0.000 0.759 188 L CB -0.096 42.002 42.059 0.065 0.000 0.903 188 L HN 0.268 nan 8.230 nan 0.000 0.435 189 L N -0.170 121.068 121.223 0.024 0.000 2.109 189 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 189 L C 2.539 179.431 176.870 0.037 0.000 1.086 189 L CA 1.880 56.733 54.840 0.022 0.000 0.760 189 L CB -0.630 41.430 42.059 0.002 0.000 0.910 189 L HN 0.231 nan 8.230 nan 0.000 0.437 190 A N -0.668 122.174 122.820 0.037 0.000 1.898 190 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 190 A C 2.435 180.074 177.584 0.091 0.000 1.181 190 A CA 1.805 53.873 52.037 0.053 0.000 0.620 190 A CB -0.578 18.439 19.000 0.028 0.000 0.819 190 A HN 0.461 nan 8.150 nan 0.000 0.442 191 K N -0.273 120.172 120.400 0.076 0.000 2.097 191 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 191 K C 2.119 178.816 176.600 0.162 0.000 1.049 191 K CA 1.135 57.492 56.287 0.117 0.000 0.933 191 K CB -0.293 32.253 32.500 0.077 0.000 0.717 191 K HN 0.387 nan 8.250 nan 0.000 0.442 192 A N 1.373 124.255 122.820 0.103 0.000 1.858 192 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 192 A C 2.148 179.780 177.584 0.080 0.000 1.190 192 A CA 1.706 53.790 52.037 0.079 0.000 0.617 192 A CB -0.552 18.476 19.000 0.048 0.000 0.827 192 A HN 0.491 nan 8.150 nan 0.000 0.443 193 M N -1.868 117.784 119.600 0.087 0.000 2.080 193 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 193 M C 2.140 178.524 176.300 0.140 0.000 1.068 193 M CA 2.379 57.728 55.300 0.081 0.000 1.109 193 M CB -0.369 32.277 32.600 0.076 0.000 1.342 193 M HN 0.559 nan 8.290 nan 0.000 0.405 194 Y N 0.885 121.236 120.300 0.085 0.000 2.081 194 Y HA -0.274 4.276 4.550 -0.000 0.000 0.280 194 Y C 2.239 178.238 175.900 0.166 0.000 1.163 194 Y CA 2.228 60.412 58.100 0.140 0.000 1.135 194 Y CB -0.965 37.501 38.460 0.010 0.000 0.970 194 Y HN 0.327 nan 8.280 nan 0.000 0.498 195 A N 0.574 123.376 122.820 -0.029 0.000 1.892 195 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 195 A C 2.355 179.861 177.584 -0.129 0.000 1.188 195 A CA 2.100 54.057 52.037 -0.133 0.000 0.631 195 A CB -1.297 17.722 19.000 0.032 0.000 0.822 195 A HN 0.596 nan 8.150 nan 0.000 0.447 196 L N -1.046 120.141 121.223 -0.059 0.000 2.201 196 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 196 L C 2.162 178.974 176.870 -0.098 0.000 1.105 196 L CA 1.584 56.387 54.840 -0.062 0.000 0.775 196 L CB -0.479 41.556 42.059 -0.040 0.000 0.913 196 L HN 0.537 nan 8.230 nan 0.000 0.440 197 N N -1.632 116.999 118.700 -0.116 0.000 2.436 197 N HA -0.040 4.700 4.740 -0.000 0.000 0.178 197 N C 0.739 176.052 175.510 -0.330 0.000 1.026 197 N CA 0.174 53.098 53.050 -0.211 0.000 0.880 197 N CB 0.213 38.562 38.487 -0.230 0.000 1.061 197 N HN 0.294 nan 8.380 nan 0.000 0.434 198 H N -0.004 118.890 119.070 -0.294 0.000 2.660 198 H HA 0.342 4.898 4.556 -0.000 0.000 0.310 198 H C -0.778 174.382 175.328 -0.280 0.000 1.080 198 H CA 0.269 56.139 56.048 -0.297 0.000 1.145 198 H CB 0.086 29.590 29.762 -0.430 0.000 1.432 198 H HN -0.073 nan 8.280 nan 0.000 0.542 199 K N 1.538 121.857 120.400 -0.135 0.000 2.616 199 K HA 0.103 4.422 4.320 -0.000 0.000 0.255 199 K C -0.921 175.644 176.600 -0.060 0.000 0.995 199 K CA -0.627 55.609 56.287 -0.086 0.000 0.860 199 K CB 0.858 33.298 32.500 -0.100 0.000 1.264 199 K HN 0.376 nan 8.250 nan 0.000 0.451 200 E N 3.409 123.589 120.200 -0.033 0.000 2.641 200 E HA -0.115 4.235 4.350 -0.000 0.000 0.272 200 E C -0.437 176.149 176.600 -0.023 0.000 0.990 200 E CA 0.234 56.620 56.400 -0.023 0.000 0.971 200 E CB 0.462 30.157 29.700 -0.007 0.000 0.967 200 E HN 0.316 nan 8.360 nan 0.000 0.464 201 R N 2.706 123.194 120.500 -0.019 0.000 4.394 201 R HA 0.117 4.457 4.340 -0.000 0.000 0.257 201 R C 1.065 177.361 176.300 -0.007 0.000 1.727 201 R CA 0.607 56.698 56.100 -0.015 0.000 1.497 201 R CB -0.439 29.852 30.300 -0.015 0.000 1.406 201 R HN 0.921 nan 8.270 nan 0.000 0.745 202 G N 1.610 110.407 108.800 -0.006 0.000 3.729 202 G HA2 -0.507 3.453 3.960 -0.000 0.000 0.327 202 G HA3 -0.507 3.453 3.960 -0.000 0.000 0.327 202 G C 1.130 176.031 174.900 0.000 0.000 1.293 202 G CA 0.747 45.846 45.100 -0.002 0.000 1.011 202 G HN 0.430 nan 8.290 nan 0.000 0.673 203 E N 1.332 121.533 120.200 0.001 0.000 2.208 203 E HA -0.120 4.230 4.350 -0.000 0.000 0.202 203 E C 1.279 177.882 176.600 0.005 0.000 1.014 203 E CA 1.269 57.671 56.400 0.003 0.000 0.819 203 E CB -0.142 29.562 29.700 0.006 0.000 0.735 203 E HN 0.499 nan 8.360 nan 0.000 0.469 204 N N -1.014 117.690 118.700 0.007 0.000 2.530 204 N HA 0.008 4.748 4.740 -0.000 0.000 0.277 204 N C 0.807 176.322 175.510 0.008 0.000 1.168 204 N CA 0.726 53.782 53.050 0.010 0.000 0.979 204 N CB 1.534 40.027 38.487 0.011 0.000 1.141 204 N HN 0.181 nan 8.380 nan 0.000 0.459 205 T N -0.695 113.866 114.554 0.012 0.000 2.939 205 T HA 0.070 4.420 4.350 -0.000 0.000 0.254 205 T C 0.700 175.409 174.700 0.014 0.000 1.041 205 T CA 0.742 62.849 62.100 0.012 0.000 1.142 205 T CB 0.309 69.185 68.868 0.014 0.000 0.874 205 T HN 0.299 nan 8.240 nan 0.000 0.452 206 K N 2.509 122.920 120.400 0.017 0.000 2.118 206 K HA 0.457 4.777 4.320 -0.000 0.000 0.267 206 K C 0.320 176.925 176.600 0.009 0.000 0.991 206 K CA -0.515 55.783 56.287 0.020 0.000 0.916 206 K CB 1.303 33.820 32.500 0.028 0.000 1.041 206 K HN 0.405 nan 8.250 nan 0.000 0.455 207 T N -0.828 113.729 114.554 0.004 0.000 2.849 207 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 207 T C -1.985 172.697 174.700 -0.029 0.000 1.004 207 T CA -1.759 60.328 62.100 -0.022 0.000 1.021 207 T CB 1.092 69.938 68.868 -0.037 0.000 1.013 207 T HN 0.209 nan 8.240 nan 0.000 0.527 208 P HA -0.044 nan 4.420 nan 0.000 0.215 208 P C 1.593 178.853 177.300 -0.066 0.000 1.157 208 P CA 0.348 63.407 63.100 -0.069 0.000 0.868 208 P CB -0.077 31.558 31.700 -0.108 0.000 0.788 209 I N -0.683 119.816 120.570 -0.118 0.000 2.361 209 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 209 I C 2.171 178.355 176.117 0.111 0.000 1.133 209 I CA 1.698 62.965 61.300 -0.056 0.000 1.413 209 I CB -0.763 37.101 38.000 -0.226 0.000 1.073 209 I HN -0.059 nan 8.210 nan 0.000 0.424 210 Q N -0.167 119.673 119.800 0.067 0.000 2.046 210 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 210 Q C 2.144 178.199 176.000 0.091 0.000 0.975 210 Q CA 1.596 57.462 55.803 0.105 0.000 0.836 210 Q CB -0.072 28.706 28.738 0.066 0.000 0.896 210 Q HN 0.439 nan 8.270 nan 0.000 0.428 211 K N -0.785 119.643 120.400 0.047 0.000 2.211 211 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 211 K C 1.801 178.399 176.600 -0.004 0.000 1.050 211 K CA 1.137 57.441 56.287 0.029 0.000 0.945 211 K CB -0.107 32.406 32.500 0.021 0.000 0.732 211 K HN 0.251 nan 8.250 nan 0.000 0.451 212 H N -0.813 118.168 119.070 -0.148 0.000 2.333 212 H HA -0.087 4.469 4.556 -0.000 0.000 0.302 212 H C 1.336 176.411 175.328 -0.421 0.000 1.075 212 H CA 1.821 57.658 56.048 -0.353 0.000 1.348 212 H CB 0.094 29.508 29.762 -0.579 0.000 1.393 212 H HN 0.233 nan 8.280 nan 0.000 0.509 213 W N 0.023 121.379 121.300 0.094 0.000 2.576 213 W HA 0.214 4.874 4.660 -0.000 0.000 0.275 213 W C 0.862 177.389 176.519 0.014 0.000 1.241 213 W CA 0.035 57.407 57.345 0.045 0.000 1.328 213 W CB 0.580 30.096 29.460 0.094 0.000 1.092 213 W HN -0.104 nan 8.180 nan 0.000 0.586 214 R N 0.913 121.533 120.500 0.200 0.000 3.026 214 R HA 0.177 4.516 4.340 -0.000 0.000 0.317 214 R C -2.534 173.806 176.300 0.066 0.000 1.278 214 R CA -1.363 54.812 56.100 0.125 0.000 1.407 214 R CB 0.108 30.484 30.300 0.127 0.000 1.368 214 R HN -0.166 nan 8.270 nan 0.000 0.612 215 P HA 0.051 nan 4.420 nan 0.000 0.273 215 P C -0.558 176.759 177.300 0.027 0.000 1.250 215 P CA -0.008 63.100 63.100 0.012 0.000 0.793 215 P CB 1.047 32.730 31.700 -0.028 0.000 1.011 216 T N 0.481 115.055 114.554 0.032 0.000 2.791 216 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 216 T C -0.388 174.335 174.700 0.038 0.000 0.999 216 T CA -0.376 61.746 62.100 0.037 0.000 0.952 216 T CB 0.587 69.481 68.868 0.043 0.000 0.938 216 T HN 0.122 nan 8.240 nan 0.000 0.444 217 V N 5.081 125.014 119.914 0.031 0.000 2.419 217 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 217 V C -0.446 175.663 176.094 0.024 0.000 1.017 217 V CA -1.007 61.311 62.300 0.029 0.000 0.844 217 V CB 1.226 33.062 31.823 0.022 0.000 1.011 217 V HN 0.658 nan 8.190 nan 0.000 0.429 218 L N 4.303 125.540 121.223 0.024 0.000 2.456 218 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 218 L C 1.763 178.639 176.870 0.010 0.000 1.189 218 L CA 0.999 55.850 54.840 0.018 0.000 0.846 218 L CB 0.958 43.029 42.059 0.019 0.000 1.111 218 L HN 0.878 nan 8.230 nan 0.000 0.475 219 T N -2.300 112.259 114.554 0.008 0.000 3.051 219 T HA 0.096 4.446 4.350 -0.000 0.000 0.255 219 T C 1.178 175.876 174.700 -0.002 0.000 1.085 219 T CA 0.554 62.656 62.100 0.003 0.000 1.109 219 T CB 0.457 69.327 68.868 0.004 0.000 0.921 219 T HN 0.488 nan 8.240 nan 0.000 0.488 220 E N 1.021 121.221 120.200 -0.001 0.000 3.441 220 E HA 0.470 4.820 4.350 -0.000 0.000 0.195 220 E C 0.574 177.170 176.600 -0.006 0.000 1.172 220 E CA 1.114 57.510 56.400 -0.006 0.000 1.457 220 E CB 0.814 30.512 29.700 -0.004 0.000 1.388 220 E HN 0.639 nan 8.360 nan 0.000 0.551 221 G N 2.329 111.132 108.800 0.004 0.000 3.209 221 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 221 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 221 G C -2.632 172.276 174.900 0.014 0.000 1.065 221 G CA -0.331 44.773 45.100 0.008 0.000 0.812 221 G HN 0.133 nan 8.290 nan 0.000 0.573 222 P HA 0.265 nan 4.420 nan 0.000 0.270 222 P C -2.402 174.916 177.300 0.030 0.000 1.223 222 P CA -0.941 62.181 63.100 0.037 0.000 0.785 222 P CB 0.448 32.186 31.700 0.063 0.000 0.923 223 P HA 0.086 nan 4.420 nan 0.000 0.279 223 P C -0.342 176.985 177.300 0.045 0.000 1.239 223 P CA 0.027 63.149 63.100 0.037 0.000 0.789 223 P CB 0.985 32.704 31.700 0.031 0.000 0.933 224 V N 0.253 120.202 119.914 0.058 0.000 3.105 224 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 224 V C -0.665 175.500 176.094 0.119 0.000 1.287 224 V CA -1.195 61.132 62.300 0.044 0.000 1.066 224 V CB 1.884 33.658 31.823 -0.082 0.000 1.105 224 V HN 0.325 nan 8.190 nan 0.000 0.462 225 K N 1.507 121.982 120.400 0.125 0.000 2.443 225 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 225 K C -1.033 175.748 176.600 0.301 0.000 0.933 225 K CA -0.463 55.971 56.287 0.245 0.000 0.792 225 K CB 2.354 35.009 32.500 0.258 0.000 1.185 225 K HN 0.885 nan 8.250 nan 0.000 0.425 226 I N -1.483 119.149 120.570 0.104 0.000 2.493 226 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 226 I C -0.425 175.536 176.117 -0.259 0.000 0.998 226 I CA -1.020 60.200 61.300 -0.134 0.000 1.137 226 I CB 1.850 39.514 38.000 -0.560 0.000 1.310 226 I HN 0.480 nan 8.210 nan 0.000 0.445 227 R N 5.586 125.724 120.500 -0.603 0.000 2.309 227 R HA 0.378 4.717 4.340 -0.000 0.000 0.331 227 R C -0.110 175.918 176.300 -0.453 0.000 1.116 227 R CA -0.318 55.275 56.100 -0.846 0.000 0.970 227 R CB 0.226 29.837 30.300 -1.148 0.000 1.024 227 R HN 0.766 nan 8.270 nan 0.000 0.472 228 I N 2.723 123.104 120.570 -0.314 0.000 3.194 228 I HA -0.098 4.072 4.170 -0.000 0.000 0.283 228 I C 0.877 176.890 176.117 -0.173 0.000 1.199 228 I CA -0.093 61.093 61.300 -0.189 0.000 1.328 228 I CB 0.878 38.825 38.000 -0.088 0.000 1.404 228 I HN 0.662 nan 8.210 nan 0.000 0.618 229 E N 0.950 121.083 120.200 -0.113 0.000 2.108 229 E HA -0.294 4.055 4.350 -0.000 0.000 0.203 229 E C 1.739 178.286 176.600 -0.088 0.000 1.022 229 E CA 2.369 58.716 56.400 -0.089 0.000 0.823 229 E CB -0.975 28.694 29.700 -0.052 0.000 0.744 229 E HN 0.859 nan 8.360 nan 0.000 0.456 230 T N -2.620 111.889 114.554 -0.075 0.000 3.139 230 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 230 T C 1.627 176.273 174.700 -0.089 0.000 1.164 230 T CA 1.005 63.067 62.100 -0.063 0.000 1.075 230 T CB -0.543 68.301 68.868 -0.039 0.000 0.904 230 T HN 0.442 nan 8.240 nan 0.000 0.540 231 G N 0.325 109.035 108.800 -0.150 0.000 2.162 231 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 231 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 231 G C -0.168 174.578 174.900 -0.256 0.000 0.976 231 G CA 0.274 45.250 45.100 -0.207 0.000 0.655 231 G HN 0.851 nan 8.290 nan 0.000 0.533 232 E N -0.426 119.658 120.200 -0.194 0.000 2.283 232 E HA 0.575 4.925 4.350 -0.000 0.000 0.271 232 E C -0.261 176.221 176.600 -0.197 0.000 1.031 232 E CA -1.123 55.208 56.400 -0.116 0.000 0.868 232 E CB 0.329 30.022 29.700 -0.012 0.000 1.094 232 E HN 0.250 nan 8.360 nan 0.000 0.401 233 W N 2.525 123.830 121.300 0.008 0.000 2.322 233 W HA 0.292 4.952 4.660 -0.000 0.000 0.307 233 W C 0.325 176.863 176.519 0.031 0.000 1.220 233 W CA -0.333 57.017 57.345 0.007 0.000 1.210 233 W CB 0.673 30.139 29.460 0.011 0.000 1.223 233 W HN 0.436 nan 8.180 nan 0.000 0.511 234 E N 3.897 124.238 120.200 0.235 0.000 2.183 234 E HA 0.324 4.674 4.350 -0.000 0.000 0.271 234 E C -0.367 176.417 176.600 0.306 0.000 0.919 234 E CA -0.656 55.884 56.400 0.233 0.000 0.781 234 E CB 1.052 30.890 29.700 0.229 0.000 1.140 234 E HN 0.329 nan 8.360 nan 0.000 0.402 235 K N 1.387 121.933 120.400 0.242 0.000 2.148 235 K HA 0.500 4.820 4.320 -0.000 0.000 0.239 235 K C 0.382 177.090 176.600 0.181 0.000 1.018 235 K CA -0.121 56.292 56.287 0.210 0.000 0.923 235 K CB 1.210 33.777 32.500 0.113 0.000 1.117 235 K HN 0.798 nan 8.250 nan 0.000 0.477 236 G N 0.198 109.043 108.800 0.074 0.000 2.163 236 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.213 236 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.213 236 G C -1.044 173.670 174.900 -0.310 0.000 0.991 236 G CA -0.477 44.539 45.100 -0.139 0.000 0.653 236 G HN 0.488 nan 8.290 nan 0.000 0.518 237 W N 0.321 121.602 121.300 -0.032 0.000 2.706 237 W HA 0.771 5.431 4.660 -0.000 0.000 0.346 237 W C -0.160 176.316 176.519 -0.072 0.000 1.071 237 W CA -1.011 56.299 57.345 -0.058 0.000 1.206 237 W CB 1.285 30.703 29.460 -0.071 0.000 1.413 237 W HN -0.021 nan 8.180 nan 0.000 0.542 238 N N 0.853 119.642 118.700 0.148 0.000 2.238 238 N HA 0.441 5.181 4.740 -0.000 0.000 0.302 238 N C -1.573 173.933 175.510 -0.007 0.000 1.072 238 N CA -0.672 52.404 53.050 0.042 0.000 0.792 238 N CB 2.457 40.947 38.487 0.006 0.000 1.425 238 N HN 0.268 nan 8.380 nan 0.000 0.478 239 V N 3.108 122.976 119.914 -0.076 0.000 2.481 239 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 239 V C 0.601 176.634 176.094 -0.102 0.000 1.042 239 V CA -0.180 62.018 62.300 -0.171 0.000 0.928 239 V CB 0.621 32.244 31.823 -0.333 0.000 0.986 239 V HN 0.612 nan 8.190 nan 0.000 0.462 240 L N 5.975 127.112 121.223 -0.142 0.000 2.537 240 L HA 0.395 4.735 4.340 -0.000 0.000 0.224 240 L C -0.314 176.523 176.870 -0.055 0.000 1.065 240 L CA 0.351 55.137 54.840 -0.090 0.000 0.860 240 L CB 0.795 42.784 42.059 -0.117 0.000 1.086 240 L HN 0.461 nan 8.230 nan 0.000 0.482 241 V N -0.924 118.928 119.914 -0.103 0.000 2.777 241 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 241 V C -1.783 174.364 176.094 0.087 0.000 1.112 241 V CA -0.550 61.764 62.300 0.024 0.000 0.917 241 V CB 2.866 34.713 31.823 0.041 0.000 1.018 241 V HN 0.109 nan 8.190 nan 0.000 0.426 242 W N 4.399 125.722 121.300 0.038 0.000 2.485 242 W HA 0.741 5.401 4.660 0.000 0.000 0.297 242 W C 0.262 176.832 176.519 0.084 0.000 0.999 242 W CA -0.976 56.399 57.345 0.050 0.000 1.512 242 W CB 1.530 31.005 29.460 0.026 0.000 1.322 242 W HN 0.775 nan 8.180 nan 0.000 0.419 243 G N 2.715 111.793 108.800 0.463 0.000 2.522 243 G HA2 0.213 4.173 3.960 -0.000 0.000 0.304 243 G HA3 0.213 4.173 3.960 -0.000 0.000 0.304 243 G C 0.709 175.758 174.900 0.249 0.000 1.210 243 G CA -0.572 44.713 45.100 0.309 0.000 0.960 243 G HN 0.502 nan 8.290 nan 0.000 0.497 244 R N -0.560 120.021 120.500 0.135 0.000 2.096 244 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 244 R C 2.313 178.648 176.300 0.058 0.000 1.127 244 R CA 1.969 58.110 56.100 0.067 0.000 0.968 244 R CB -0.501 29.820 30.300 0.035 0.000 0.861 244 R HN 0.580 nan 8.270 nan 0.000 0.440 245 G N -1.056 107.788 108.800 0.074 0.000 2.471 245 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.211 245 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.211 245 G C -0.193 174.527 174.900 -0.299 0.000 1.194 245 G CA 0.123 45.167 45.100 -0.093 0.000 0.816 245 G HN 0.187 nan 8.290 nan 0.000 0.545 246 Y N -0.333 120.094 120.300 0.211 0.000 2.536 246 Y HA 0.704 5.254 4.550 0.000 0.000 0.347 246 Y C 0.166 176.269 175.900 0.338 0.000 1.000 246 Y CA -1.048 57.215 58.100 0.271 0.000 1.051 246 Y CB 2.237 40.880 38.460 0.305 0.000 1.259 246 Y HN 0.284 nan 8.280 nan 0.000 0.468 247 A N 1.119 124.137 122.820 0.330 0.000 2.355 247 A HA 0.888 5.208 4.320 -0.000 0.000 0.324 247 A C -1.127 176.280 177.584 -0.296 0.000 1.117 247 A CA -0.700 51.331 52.037 -0.010 0.000 0.785 247 A CB 0.783 19.553 19.000 -0.382 0.000 1.254 247 A HN 0.851 nan 8.150 nan 0.000 0.453 248 A N 1.345 123.747 122.820 -0.696 0.000 2.260 248 A HA 0.620 4.940 4.320 -0.000 0.000 0.314 248 A C -0.095 177.144 177.584 -0.574 0.000 1.257 248 A CA -0.284 51.070 52.037 -1.139 0.000 0.871 248 A CB 0.030 18.081 19.000 -1.582 0.000 1.166 248 A HN 1.978 nan 8.150 nan 0.000 0.522 249 V N 0.539 120.200 119.914 -0.421 0.000 2.604 249 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 249 V C -0.323 175.808 176.094 0.062 0.000 1.043 249 V CA -0.971 61.232 62.300 -0.163 0.000 0.888 249 V CB 1.486 33.196 31.823 -0.188 0.000 0.995 249 V HN 0.891 nan 8.190 nan 0.000 0.429 250 K N 3.003 123.485 120.400 0.137 0.000 2.164 250 K HA 0.457 4.777 4.320 -0.000 0.000 0.258 250 K C -0.541 176.116 176.600 0.094 0.000 0.951 250 K CA -0.612 55.741 56.287 0.111 0.000 0.844 250 K CB 1.571 34.068 32.500 -0.004 0.000 1.099 250 K HN 0.913 nan 8.250 nan 0.000 0.435 251 N N 2.288 120.886 118.700 -0.171 0.000 2.488 251 N HA 0.074 4.814 4.740 -0.000 0.000 0.274 251 N C 0.732 175.999 175.510 -0.405 0.000 1.111 251 N CA -0.076 52.531 53.050 -0.738 0.000 0.974 251 N CB 1.048 39.015 38.487 -0.867 0.000 1.089 251 N HN 0.589 nan 8.380 nan 0.000 0.465 252 R N 1.807 122.061 120.500 -0.410 0.000 2.189 252 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 252 R C 0.000 176.180 176.300 -0.200 0.000 1.092 252 R CA 1.238 57.197 56.100 -0.235 0.000 0.989 252 R CB 0.240 30.423 30.300 -0.195 0.000 0.876 252 R HN 0.658 nan 8.270 nan 0.000 0.457 253 D N -1.828 118.425 120.400 -0.245 0.000 2.366 253 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 253 D C 1.302 177.515 176.300 -0.144 0.000 1.022 253 D CA 1.188 55.085 54.000 -0.172 0.000 0.868 253 D CB 0.825 41.525 40.800 -0.166 0.000 0.953 253 D HN 0.340 nan 8.370 nan 0.000 0.514 254 T N -2.675 111.777 114.554 -0.170 0.000 2.975 254 T HA 0.089 4.439 4.350 -0.000 0.000 0.257 254 T C 0.682 175.327 174.700 -0.092 0.000 1.003 254 T CA 0.661 62.691 62.100 -0.117 0.000 0.932 254 T CB 0.596 69.396 68.868 -0.114 0.000 1.087 254 T HN -0.008 nan 8.240 nan 0.000 0.512 255 D N 0.709 121.043 120.400 -0.110 0.000 3.041 255 D HA -0.224 4.416 4.640 -0.000 0.000 0.220 255 D C -0.092 176.182 176.300 -0.043 0.000 1.157 255 D CA 1.226 55.183 54.000 -0.072 0.000 0.876 255 D CB -1.852 38.916 40.800 -0.052 0.000 1.107 255 D HN 0.702 nan 8.370 nan 0.000 0.422 256 K N 0.263 120.636 120.400 -0.045 0.000 2.234 256 K HA 0.493 4.813 4.320 -0.000 0.000 0.282 256 K C -0.688 175.950 176.600 0.063 0.000 1.039 256 K CA -0.735 55.560 56.287 0.013 0.000 0.928 256 K CB 1.179 33.694 32.500 0.026 0.000 1.039 256 K HN 0.061 nan 8.250 nan 0.000 0.470 257 V N 6.602 126.552 119.914 0.060 0.000 2.483 257 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 257 V C -0.068 176.056 176.094 0.050 0.000 1.035 257 V CA -0.720 61.602 62.300 0.037 0.000 0.896 257 V CB 1.244 33.053 31.823 -0.023 0.000 0.986 257 V HN 0.770 nan 8.190 nan 0.000 0.447 258 I N -0.048 120.513 120.570 -0.015 0.000 2.802 258 I HA 0.612 4.782 4.170 -0.000 0.000 0.298 258 I C -1.809 174.216 176.117 -0.154 0.000 1.176 258 I CA -0.867 60.437 61.300 0.007 0.000 1.025 258 I CB 2.263 40.288 38.000 0.041 0.000 1.243 258 I HN 0.522 nan 8.210 nan 0.000 0.424 259 W N 5.013 126.298 121.300 -0.025 0.000 2.361 259 W HA 0.659 5.319 4.660 -0.000 0.000 0.309 259 W C -0.166 176.358 176.519 0.008 0.000 1.122 259 W CA -0.490 56.848 57.345 -0.012 0.000 1.208 259 W CB 1.804 31.245 29.460 -0.031 0.000 1.246 259 W HN 0.483 nan 8.180 nan 0.000 0.490 260 V N 1.642 121.665 119.914 0.182 0.000 3.001 260 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 260 V C -2.753 173.466 176.094 0.208 0.000 1.099 260 V CA -3.703 58.669 62.300 0.120 0.000 0.989 260 V CB 1.787 33.538 31.823 -0.120 0.000 1.040 260 V HN 0.253 nan 8.190 nan 0.000 0.434 261 P HA 0.167 nan 4.420 nan 0.000 0.267 261 P C 1.057 178.325 177.300 -0.053 0.000 1.205 261 P CA 0.502 63.522 63.100 -0.134 0.000 0.765 261 P CB 0.951 32.574 31.700 -0.129 0.000 0.828 262 S N 4.263 119.950 115.700 -0.021 0.000 2.440 262 S HA -0.247 4.223 4.470 -0.000 0.000 0.240 262 S C 1.501 176.267 174.600 0.276 0.000 1.014 262 S CA 0.828 59.159 58.200 0.218 0.000 0.980 262 S CB -0.687 62.730 63.200 0.363 0.000 0.775 262 S HN 0.556 nan 8.310 nan 0.000 0.499 263 R N 0.674 121.255 120.500 0.134 0.000 2.313 263 R HA 0.237 4.576 4.340 -0.000 0.000 0.199 263 R C 0.808 177.220 176.300 0.185 0.000 0.958 263 R CA 0.564 56.767 56.100 0.172 0.000 1.047 263 R CB -0.266 30.088 30.300 0.089 0.000 0.955 263 R HN 0.250 nan 8.270 nan 0.000 0.481 264 K N 1.005 121.449 120.400 0.073 0.000 2.410 264 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 264 K C -0.443 176.185 176.600 0.047 0.000 1.023 264 K CA -0.072 56.166 56.287 -0.082 0.000 1.149 264 K CB 0.986 33.377 32.500 -0.181 0.000 0.859 264 K HN 0.081 nan 8.250 nan 0.000 0.514 265 V N 0.555 120.625 119.914 0.260 0.000 2.841 265 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 265 V C -1.968 174.332 176.094 0.344 0.000 1.090 265 V CA -0.707 61.711 62.300 0.197 0.000 0.930 265 V CB 1.688 33.308 31.823 -0.338 0.000 1.014 265 V HN 0.277 nan 8.190 nan 0.000 0.425 266 K N 4.571 125.093 120.400 0.204 0.000 2.551 266 K HA 0.713 5.033 4.320 -0.000 0.000 0.269 266 K C -3.256 173.406 176.600 0.104 0.000 0.949 266 K CA -2.045 54.347 56.287 0.175 0.000 0.849 266 K CB 1.918 34.282 32.500 -0.226 0.000 1.411 266 K HN 0.379 nan 8.250 nan 0.000 0.432 267 P HA -0.090 nan 4.420 nan 0.000 0.264 267 P C -1.039 176.274 177.300 0.022 0.000 1.183 267 P CA 0.259 63.430 63.100 0.118 0.000 0.763 267 P CB 0.349 32.115 31.700 0.109 0.000 0.807 268 D N 3.709 124.129 120.400 0.032 0.000 2.485 268 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 268 D C 0.526 176.834 176.300 0.013 0.000 1.112 268 D CA -0.158 53.853 54.000 0.019 0.000 0.911 268 D CB 0.042 40.868 40.800 0.044 0.000 1.019 268 D HN 0.295 nan 8.370 nan 0.000 0.516 269 I N 2.678 123.245 120.570 -0.004 0.000 3.462 269 I HA -0.070 4.100 4.170 -0.000 0.000 0.290 269 I C 1.011 177.125 176.117 -0.004 0.000 1.236 269 I CA 0.230 61.529 61.300 -0.002 0.000 1.418 269 I CB 0.143 38.137 38.000 -0.010 0.000 1.102 269 I HN 0.320 nan 8.210 nan 0.000 0.441 270 T N 0.000 114.549 114.554 -0.008 0.000 3.816 270 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 270 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 270 T CB 0.000 68.868 68.868 0.001 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658