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 1fih_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDD ScQRPYTAVc DATA SEQUENCE EFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.653 122.222 120.570 -0.002 0.000 2.163 74 I HA -0.198 3.973 4.170 0.000 0.000 0.243 74 I C 1.907 178.023 176.117 -0.002 0.000 1.085 74 I CA 2.771 64.070 61.300 -0.002 0.000 1.347 74 I CB -0.130 37.869 38.000 -0.001 0.000 1.044 74 I HN 0.439 nan 8.210 nan 0.000 0.408 75 E N -0.390 119.809 120.200 -0.002 0.000 2.110 75 E HA -0.163 4.188 4.350 0.000 0.000 0.193 75 E C 2.245 178.843 176.600 -0.002 0.000 0.988 75 E CA 1.533 57.932 56.400 -0.002 0.000 0.804 75 E CB -0.373 29.326 29.700 -0.002 0.000 0.745 75 E HN 0.397 nan 8.360 nan 0.000 0.458 76 V N 1.147 121.060 119.914 -0.002 0.000 2.358 76 V HA -0.242 3.878 4.120 0.000 0.000 0.246 76 V C 1.976 178.069 176.094 -0.002 0.000 1.047 76 V CA 1.663 63.961 62.300 -0.002 0.000 1.035 76 V CB -0.341 31.480 31.823 -0.002 0.000 0.658 76 V HN 0.212 nan 8.190 nan 0.000 0.452 77 K N -0.243 120.156 120.400 -0.002 0.000 2.097 77 K HA -0.069 4.251 4.320 0.000 0.000 0.205 77 K C 2.134 178.732 176.600 -0.002 0.000 1.050 77 K CA 1.189 57.475 56.287 -0.002 0.000 0.938 77 K CB -0.255 32.244 32.500 -0.002 0.000 0.718 77 K HN 0.352 nan 8.250 nan 0.000 0.442 78 L N 0.479 121.701 121.223 -0.002 0.000 2.093 78 L HA -0.165 4.175 4.340 0.000 0.000 0.208 78 L C 2.530 179.399 176.870 -0.002 0.000 1.085 78 L CA 0.934 55.773 54.840 -0.002 0.000 0.755 78 L CB -0.483 41.575 42.059 -0.002 0.000 0.904 78 L HN 0.211 nan 8.230 nan 0.000 0.435 79 A N 0.168 122.986 122.820 -0.003 0.000 1.930 79 A HA -0.250 4.070 4.320 0.000 0.000 0.217 79 A C 1.991 179.573 177.584 -0.003 0.000 1.175 79 A CA 2.018 54.053 52.037 -0.003 0.000 0.627 79 A CB -0.657 18.341 19.000 -0.003 0.000 0.815 79 A HN 0.493 nan 8.150 nan 0.000 0.443 80 N N -0.673 118.025 118.700 -0.003 0.000 2.188 80 N HA -0.134 4.606 4.740 0.000 0.000 0.184 80 N C 1.743 177.251 175.510 -0.004 0.000 1.018 80 N CA 1.780 54.828 53.050 -0.003 0.000 0.858 80 N CB -0.344 38.141 38.487 -0.003 0.000 0.989 80 N HN 0.501 nan 8.380 nan 0.000 0.426 81 M N 0.287 119.885 119.600 -0.003 0.000 2.117 81 M HA -0.164 4.317 4.480 0.000 0.000 0.262 81 M C 2.056 178.354 176.300 -0.004 0.000 1.065 81 M CA 1.637 56.935 55.300 -0.003 0.000 1.114 81 M CB -0.200 32.398 32.600 -0.003 0.000 1.361 81 M HN 0.289 nan 8.290 nan 0.000 0.408 82 E N 0.043 120.241 120.200 -0.003 0.000 2.058 82 E HA -0.238 4.112 4.350 0.000 0.000 0.194 82 E C 1.780 178.378 176.600 -0.004 0.000 0.997 82 E CA 1.572 57.969 56.400 -0.003 0.000 0.801 82 E CB -0.164 29.534 29.700 -0.003 0.000 0.746 82 E HN 0.635 nan 8.360 nan 0.000 0.450 83 A N 1.142 123.959 122.820 -0.004 0.000 1.933 83 A HA -0.183 4.138 4.320 0.000 0.000 0.218 83 A C 2.019 179.599 177.584 -0.005 0.000 1.175 83 A CA 1.425 53.459 52.037 -0.005 0.000 0.628 83 A CB -0.420 18.577 19.000 -0.005 0.000 0.814 83 A HN 0.263 nan 8.150 nan 0.000 0.444 84 E N -0.016 120.181 120.200 -0.005 0.000 2.077 84 E HA -0.156 4.194 4.350 0.000 0.000 0.193 84 E C 2.001 178.597 176.600 -0.006 0.000 0.989 84 E CA 1.143 57.539 56.400 -0.005 0.000 0.800 84 E CB -0.391 29.306 29.700 -0.005 0.000 0.746 84 E HN 0.726 nan 8.360 nan 0.000 0.452 85 I N 1.803 122.370 120.570 -0.005 0.000 2.179 85 I HA -0.276 3.895 4.170 0.000 0.000 0.242 85 I C 2.026 178.140 176.117 -0.006 0.000 1.088 85 I CA 0.879 62.176 61.300 -0.005 0.000 1.357 85 I CB -0.279 37.718 38.000 -0.004 0.000 1.051 85 I HN 0.036 nan 8.210 nan 0.000 0.409 86 N N 0.384 119.080 118.700 -0.006 0.000 2.166 86 N HA -0.150 4.590 4.740 0.000 0.000 0.186 86 N C 1.936 177.441 175.510 -0.008 0.000 1.019 86 N CA 2.088 55.135 53.050 -0.006 0.000 0.856 86 N CB -0.576 37.908 38.487 -0.006 0.000 0.993 86 N HN 0.483 nan 8.380 nan 0.000 0.426 87 T N -0.817 113.732 114.554 -0.008 0.000 2.904 87 T HA -0.046 4.304 4.350 0.000 0.000 0.267 87 T C 1.976 176.670 174.700 -0.009 0.000 1.059 87 T CA 0.457 62.551 62.100 -0.009 0.000 1.137 87 T CB -0.383 68.480 68.868 -0.009 0.000 0.879 87 T HN 0.053 nan 8.240 nan 0.000 0.467 88 L N 1.031 122.249 121.223 -0.009 0.000 2.056 88 L HA 0.161 4.501 4.340 0.000 0.000 0.207 88 L C 2.433 179.297 176.870 -0.010 0.000 1.078 88 L CA 1.646 56.481 54.840 -0.009 0.000 0.749 88 L CB -0.710 41.344 42.059 -0.008 0.000 0.901 88 L HN 0.110 nan 8.230 nan 0.000 0.433 89 K N -0.784 119.611 120.400 -0.009 0.000 2.032 89 K HA -0.187 4.133 4.320 0.000 0.000 0.209 89 K C 2.346 178.940 176.600 -0.010 0.000 1.048 89 K CA 1.634 57.916 56.287 -0.009 0.000 0.927 89 K CB -0.439 32.056 32.500 -0.007 0.000 0.712 89 K HN 0.456 nan 8.250 nan 0.000 0.441 90 S N 1.129 116.823 115.700 -0.011 0.000 2.359 90 S HA -0.177 4.293 4.470 0.000 0.000 0.224 90 S C 1.787 176.379 174.600 -0.015 0.000 1.035 90 S CA 1.498 59.690 58.200 -0.013 0.000 1.018 90 S CB -0.027 63.165 63.200 -0.013 0.000 0.876 90 S HN 0.207 nan 8.310 nan 0.000 0.448 91 K N 0.206 120.598 120.400 -0.014 0.000 2.097 91 K HA -0.042 4.278 4.320 0.000 0.000 0.206 91 K C 2.091 178.682 176.600 -0.015 0.000 1.049 91 K CA 1.264 57.542 56.287 -0.015 0.000 0.933 91 K CB -0.375 32.117 32.500 -0.013 0.000 0.717 91 K HN 0.324 nan 8.250 nan 0.000 0.442 92 L N 1.811 123.025 121.223 -0.015 0.000 2.056 92 L HA -0.167 4.173 4.340 0.000 0.000 0.207 92 L C 2.238 179.099 176.870 -0.015 0.000 1.078 92 L CA 1.871 56.701 54.840 -0.016 0.000 0.749 92 L CB -0.455 41.595 42.059 -0.016 0.000 0.901 92 L HN 0.082 nan 8.230 nan 0.000 0.433 93 E N -0.419 119.773 120.200 -0.014 0.000 2.085 93 E HA -0.256 4.094 4.350 0.000 0.000 0.194 93 E C 2.071 178.661 176.600 -0.016 0.000 0.994 93 E CA 1.644 58.036 56.400 -0.013 0.000 0.801 93 E CB -0.610 29.083 29.700 -0.013 0.000 0.743 93 E HN 0.405 nan 8.360 nan 0.000 0.453 94 L N 0.287 121.498 121.223 -0.020 0.000 2.046 94 L HA -0.115 4.225 4.340 0.000 0.000 0.208 94 L C 2.229 179.090 176.870 -0.015 0.000 1.077 94 L CA 2.177 57.002 54.840 -0.025 0.000 0.747 94 L CB -0.959 41.084 42.059 -0.027 0.000 0.896 94 L HN 0.178 nan 8.230 nan 0.000 0.432 95 T N -0.585 113.964 114.554 -0.009 0.000 2.746 95 T HA -0.173 4.178 4.350 0.000 0.000 0.267 95 T C 1.697 176.410 174.700 0.021 0.000 1.039 95 T CA 1.908 64.009 62.100 0.003 0.000 1.142 95 T CB -0.435 68.427 68.868 -0.011 0.000 0.866 95 T HN 0.490 nan 8.240 nan 0.000 0.444 96 N N 0.367 119.070 118.700 0.006 0.000 2.120 96 N HA -0.079 4.661 4.740 0.000 0.000 0.188 96 N C 1.990 177.516 175.510 0.026 0.000 1.024 96 N CA 0.849 53.910 53.050 0.019 0.000 0.852 96 N CB -0.043 38.443 38.487 -0.002 0.000 1.003 96 N HN 0.321 nan 8.380 nan 0.000 0.424 97 K N 0.944 121.342 120.400 -0.004 0.000 2.025 97 K HA -0.122 4.199 4.320 0.000 0.000 0.207 97 K C 2.042 178.636 176.600 -0.010 0.000 1.049 97 K CA 0.823 57.092 56.287 -0.029 0.000 0.933 97 K CB -0.094 32.378 32.500 -0.047 0.000 0.714 97 K HN 0.045 nan 8.250 nan 0.000 0.438 98 L N 0.811 122.041 121.223 0.013 0.000 2.083 98 L HA -0.167 4.174 4.340 0.000 0.000 0.209 98 L C 2.249 179.182 176.870 0.105 0.000 1.083 98 L CA 2.097 56.971 54.840 0.057 0.000 0.752 98 L CB -0.732 41.350 42.059 0.038 0.000 0.899 98 L HN 0.333 nan 8.230 nan 0.000 0.433 99 H N -0.473 118.593 119.070 -0.007 0.000 2.353 99 H HA -0.048 4.508 4.556 0.000 0.000 0.300 99 H C 2.045 177.324 175.328 -0.081 0.000 1.090 99 H CA 1.780 57.813 56.048 -0.024 0.000 1.327 99 H CB -0.119 29.622 29.762 -0.035 0.000 1.383 99 H HN 0.404 nan 8.280 nan 0.000 0.508 100 A N 0.145 122.817 122.820 -0.248 0.000 1.902 100 A HA -0.137 4.183 4.320 0.000 0.000 0.217 100 A C 2.355 179.656 177.584 -0.472 0.000 1.181 100 A CA 1.396 53.069 52.037 -0.605 0.000 0.623 100 A CB -1.278 17.311 19.000 -0.686 0.000 0.818 100 A HN 0.575 nan 8.150 nan 0.000 0.443 101 F N 2.167 121.908 119.950 -0.349 0.000 2.095 101 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 101 F C 2.729 178.406 175.800 -0.205 0.000 1.104 101 F CA 2.171 60.026 58.000 -0.241 0.000 1.232 101 F CB -0.437 38.471 39.000 -0.154 0.000 0.987 101 F HN 0.311 nan 8.300 nan 0.000 0.475 102 S N -0.423 115.166 115.700 -0.186 0.000 2.447 102 S HA -0.150 4.320 4.470 0.000 0.000 0.233 102 S C 1.705 176.136 174.600 -0.282 0.000 1.006 102 S CA 1.055 59.111 58.200 -0.239 0.000 0.957 102 S CB -0.485 62.669 63.200 -0.077 0.000 0.773 102 S HN 0.342 nan 8.310 nan 0.000 0.507 103 M N 0.883 120.276 119.600 -0.345 0.000 2.561 103 M HA 0.300 4.780 4.480 0.000 0.000 0.238 103 M C 1.632 177.846 176.300 -0.144 0.000 1.131 103 M CA 0.565 55.727 55.300 -0.230 0.000 1.046 103 M CB -0.801 31.661 32.600 -0.230 0.000 1.532 103 M HN 0.665 nan 8.290 nan 0.000 0.497 104 G N 0.973 109.619 108.800 -0.257 0.000 2.159 104 G HA2 -0.229 3.731 3.960 0.000 0.000 0.227 104 G HA3 -0.229 3.731 3.960 0.000 0.000 0.227 104 G C 0.275 175.077 174.900 -0.163 0.000 0.986 104 G CA -0.031 44.954 45.100 -0.192 0.000 0.651 104 G HN 0.437 nan 8.290 nan 0.000 0.523 105 K N 1.082 121.303 120.400 -0.298 0.000 2.447 105 K HA 0.269 4.590 4.320 0.000 0.000 0.281 105 K C 0.249 176.775 176.600 -0.123 0.000 1.031 105 K CA -0.008 56.115 56.287 -0.273 0.000 1.019 105 K CB 0.267 32.377 32.500 -0.650 0.000 0.918 105 K HN 0.004 nan 8.250 nan 0.000 0.476 106 K N 2.222 122.597 120.400 -0.041 0.000 2.118 106 K HA 0.139 4.459 4.320 0.000 0.000 0.267 106 K C -0.267 176.336 176.600 0.005 0.000 0.991 106 K CA -0.420 55.864 56.287 -0.006 0.000 0.916 106 K CB 1.531 34.038 32.500 0.012 0.000 1.041 106 K HN 0.566 nan 8.250 nan 0.000 0.455 107 S N 0.601 116.313 115.700 0.020 0.000 2.593 107 S HA 0.100 4.571 4.470 0.000 0.000 0.300 107 S C 1.272 175.879 174.600 0.011 0.000 1.267 107 S CA 0.947 59.156 58.200 0.015 0.000 1.065 107 S CB -0.122 63.089 63.200 0.018 0.000 0.807 107 S HN 0.829 nan 8.310 nan 0.000 0.499 108 G N 2.328 111.133 108.800 0.009 0.000 2.180 108 G HA2 -0.257 3.704 3.960 0.000 0.000 0.263 108 G HA3 -0.257 3.704 3.960 0.000 0.000 0.263 108 G C -0.069 174.839 174.900 0.014 0.000 0.989 108 G CA 0.386 45.492 45.100 0.011 0.000 0.692 108 G HN 0.530 nan 8.290 nan 0.000 0.526 109 K N 0.432 120.842 120.400 0.017 0.000 2.259 109 K HA 0.406 4.726 4.320 0.000 0.000 0.249 109 K C 0.655 177.271 176.600 0.027 0.000 0.942 109 K CA -0.743 55.554 56.287 0.017 0.000 0.816 109 K CB 1.817 34.329 32.500 0.021 0.000 1.155 109 K HN 0.563 nan 8.250 nan 0.000 0.428 110 K N 0.976 121.361 120.400 -0.024 0.000 2.219 110 K HA 0.370 4.690 4.320 0.000 0.000 0.258 110 K C -0.216 176.281 176.600 -0.172 0.000 1.008 110 K CA -0.317 55.928 56.287 -0.072 0.000 0.928 110 K CB 0.218 32.597 32.500 -0.203 0.000 0.983 110 K HN 0.400 nan 8.250 nan 0.000 0.484 111 F N -1.048 118.647 119.950 -0.426 0.000 2.577 111 F HA 0.647 5.174 4.527 -0.000 0.000 0.318 111 F C -1.522 173.951 175.800 -0.544 0.000 1.065 111 F CA -1.878 55.845 58.000 -0.463 0.000 0.929 111 F CB 0.860 39.775 39.000 -0.143 0.000 1.237 111 F HN 0.308 nan 8.300 nan 0.000 0.468 112 F N 1.542 121.534 119.950 0.070 0.000 2.480 112 F HA 0.788 5.315 4.527 0.001 0.000 0.329 112 F C -0.417 175.416 175.800 0.056 0.000 1.091 112 F CA -1.261 56.721 58.000 -0.031 0.000 0.972 112 F CB 2.025 41.021 39.000 -0.006 0.000 1.150 112 F HN 0.441 nan 8.300 nan 0.000 0.467 113 V N 0.854 120.886 119.914 0.196 0.000 2.925 113 V HA 0.792 4.912 4.120 0.000 0.000 0.311 113 V C -0.533 175.612 176.094 0.085 0.000 1.104 113 V CA -0.705 61.698 62.300 0.171 0.000 0.954 113 V CB 2.160 34.130 31.823 0.246 0.000 1.022 113 V HN 0.838 nan 8.190 nan 0.000 0.427 114 T N 0.916 115.459 114.554 -0.019 0.000 2.894 114 T HA 0.379 4.730 4.350 0.000 0.000 0.309 114 T C -0.092 174.480 174.700 -0.214 0.000 1.208 114 T CA -0.280 61.743 62.100 -0.129 0.000 1.016 114 T CB 1.677 70.398 68.868 -0.244 0.000 1.192 114 T HN 0.894 nan 8.240 nan 0.000 0.491 115 N N 1.783 120.406 118.700 -0.128 0.000 2.230 115 N HA 0.088 4.828 4.740 0.000 0.000 0.202 115 N C 0.370 175.893 175.510 0.020 0.000 1.119 115 N CA 0.032 53.058 53.050 -0.041 0.000 0.851 115 N CB -0.383 38.123 38.487 0.032 0.000 0.990 115 N HN 0.808 nan 8.380 nan 0.000 0.497 116 H N -1.105 118.001 119.070 0.059 0.000 3.080 116 H HA -0.171 4.385 4.556 0.000 0.000 0.254 116 H C -0.497 174.859 175.328 0.046 0.000 1.179 116 H CA 1.196 57.273 56.048 0.050 0.000 1.144 116 H CB -1.675 28.112 29.762 0.042 0.000 1.261 116 H HN 0.654 nan 8.280 nan 0.000 0.333 117 E N 1.028 121.296 120.200 0.113 0.000 2.301 117 E HA 0.393 4.743 4.350 0.000 0.000 0.275 117 E C 0.001 176.651 176.600 0.084 0.000 1.030 117 E CA -0.576 55.876 56.400 0.088 0.000 0.852 117 E CB 0.937 30.675 29.700 0.065 0.000 1.060 117 E HN 0.228 nan 8.360 nan 0.000 0.401 118 R N 4.214 124.755 120.500 0.069 0.000 2.346 118 R HA 0.495 4.835 4.340 0.000 0.000 0.311 118 R C -0.239 176.096 176.300 0.058 0.000 0.983 118 R CA -0.302 55.835 56.100 0.062 0.000 0.880 118 R CB 1.259 31.574 30.300 0.024 0.000 1.100 118 R HN 0.573 nan 8.270 nan 0.000 0.453 119 M N 0.184 119.846 119.600 0.104 0.000 2.682 119 M HA 0.556 5.036 4.480 0.000 0.000 0.272 119 M C -2.971 173.460 176.300 0.218 0.000 1.232 119 M CA -2.582 52.781 55.300 0.105 0.000 0.849 119 M CB 2.339 34.984 32.600 0.075 0.000 1.695 119 M HN 0.146 nan 8.290 nan 0.000 0.481 120 P HA 0.145 nan 4.420 nan 0.000 0.272 120 P C 0.028 177.385 177.300 0.095 0.000 1.230 120 P CA -0.252 62.964 63.100 0.193 0.000 0.788 120 P CB 0.319 32.060 31.700 0.068 0.000 0.949 121 F N 2.346 122.086 119.950 -0.350 0.000 2.115 121 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 121 F C 2.243 177.862 175.800 -0.301 0.000 1.092 121 F CA 2.641 60.216 58.000 -0.708 0.000 1.245 121 F CB -0.907 37.508 39.000 -0.974 0.000 0.995 121 F HN 0.309 nan 8.300 nan 0.000 0.481 122 S N -0.421 115.143 115.700 -0.228 0.000 2.399 122 S HA -0.183 4.287 4.470 0.000 0.000 0.231 122 S C 2.025 176.484 174.600 -0.235 0.000 1.022 122 S CA 0.945 58.998 58.200 -0.244 0.000 0.983 122 S CB -0.490 62.655 63.200 -0.092 0.000 0.803 122 S HN 0.337 nan 8.310 nan 0.000 0.480 123 K N 1.143 121.448 120.400 -0.158 0.000 2.062 123 K HA 0.126 4.446 4.320 0.000 0.000 0.205 123 K C 2.281 178.801 176.600 -0.133 0.000 1.051 123 K CA 1.080 57.305 56.287 -0.104 0.000 0.941 123 K CB -0.984 31.494 32.500 -0.037 0.000 0.719 123 K HN 0.383 nan 8.250 nan 0.000 0.440 124 V N 2.083 121.892 119.914 -0.175 0.000 2.295 124 V HA -0.251 3.869 4.120 0.000 0.000 0.246 124 V C 2.320 178.256 176.094 -0.264 0.000 1.049 124 V CA 1.713 63.914 62.300 -0.164 0.000 1.024 124 V CB -0.418 31.335 31.823 -0.116 0.000 0.648 124 V HN 0.325 nan 8.190 nan 0.000 0.447 125 K N 0.277 120.399 120.400 -0.464 0.000 2.032 125 K HA -0.186 4.134 4.320 0.000 0.000 0.209 125 K C 2.339 178.806 176.600 -0.222 0.000 1.048 125 K CA 1.646 57.689 56.287 -0.407 0.000 0.927 125 K CB -0.497 31.693 32.500 -0.516 0.000 0.712 125 K HN 0.476 nan 8.250 nan 0.000 0.441 126 A N 1.616 124.327 122.820 -0.182 0.000 1.902 126 A HA -0.164 4.156 4.320 0.000 0.000 0.217 126 A C 2.137 179.675 177.584 -0.078 0.000 1.181 126 A CA 1.197 53.169 52.037 -0.109 0.000 0.623 126 A CB -0.629 18.319 19.000 -0.087 0.000 0.818 126 A HN 0.302 nan 8.150 nan 0.000 0.443 127 L N -0.464 120.713 121.223 -0.078 0.000 1.976 127 L HA -0.244 4.096 4.340 0.000 0.000 0.209 127 L C 2.611 179.461 176.870 -0.034 0.000 1.071 127 L CA 2.171 56.987 54.840 -0.041 0.000 0.746 127 L CB -0.470 41.571 42.059 -0.030 0.000 0.890 127 L HN 0.499 nan 8.230 nan 0.000 0.432 128 c N -0.953 117.604 118.600 -0.071 0.000 2.413 128 c HA -0.176 4.394 4.570 0.000 0.000 0.277 128 c C 3.276 177.323 174.090 -0.071 0.000 1.265 128 c CA 1.220 57.495 56.329 -0.091 0.000 1.752 128 c CB -1.051 41.360 42.510 -0.166 0.000 1.998 128 c HN 0.724 nan 8.230 nan 0.000 0.489 129 S N 0.401 116.057 115.700 -0.074 0.000 2.356 129 S HA -0.241 4.229 4.470 0.000 0.000 0.223 129 S C 1.964 176.558 174.600 -0.010 0.000 1.032 129 S CA 2.021 60.192 58.200 -0.049 0.000 1.005 129 S CB -0.450 62.716 63.200 -0.058 0.000 0.867 129 S HN 0.772 nan 8.310 nan 0.000 0.449 130 E N 0.103 120.299 120.200 -0.007 0.000 2.153 130 E HA -0.092 4.259 4.350 0.000 0.000 0.194 130 E C 1.657 178.283 176.600 0.044 0.000 0.988 130 E CA 1.054 57.461 56.400 0.012 0.000 0.811 130 E CB -0.169 29.534 29.700 0.005 0.000 0.746 130 E HN 0.586 nan 8.360 nan 0.000 0.466 131 L N 0.103 121.373 121.223 0.078 0.000 2.591 131 L HA 0.165 4.505 4.340 0.000 0.000 0.228 131 L C 0.474 177.493 176.870 0.247 0.000 1.133 131 L CA -0.013 54.926 54.840 0.165 0.000 0.880 131 L CB 0.042 42.265 42.059 0.273 0.000 1.033 131 L HN 0.121 nan 8.230 nan 0.000 0.450 132 R N -0.205 120.382 120.500 0.145 0.000 3.654 132 R HA -0.119 4.221 4.340 0.000 0.000 0.302 132 R C 0.244 176.632 176.300 0.147 0.000 1.166 132 R CA 0.635 56.815 56.100 0.134 0.000 0.810 132 R CB -2.325 28.060 30.300 0.143 0.000 1.323 132 R HN 0.503 nan 8.270 nan 0.000 0.478 133 G N -0.682 108.097 108.800 -0.035 0.000 3.211 133 G HA2 0.754 4.714 3.960 0.000 0.000 0.262 133 G HA3 0.754 4.714 3.960 0.000 0.000 0.262 133 G C -0.252 174.455 174.900 -0.322 0.000 1.352 133 G CA 0.356 45.186 45.100 -0.450 0.000 1.004 133 G HN 0.183 nan 8.290 nan 0.000 0.559 134 T N -3.293 111.032 114.554 -0.382 0.000 2.865 134 T HA 0.598 4.949 4.350 0.000 0.000 0.294 134 T C -0.446 174.137 174.700 -0.195 0.000 1.119 134 T CA -0.606 61.367 62.100 -0.211 0.000 1.007 134 T CB 1.319 70.108 68.868 -0.132 0.000 1.225 134 T HN 0.604 nan 8.240 nan 0.000 0.515 135 V N 1.830 121.679 119.914 -0.108 0.000 2.655 135 V HA 0.462 4.582 4.120 0.000 0.000 0.300 135 V C 1.424 177.518 176.094 0.000 0.000 1.044 135 V CA -0.316 61.955 62.300 -0.047 0.000 1.095 135 V CB -0.043 31.789 31.823 0.016 0.000 0.952 135 V HN 1.270 nan 8.190 nan 0.000 0.485 136 A N 6.500 129.332 122.820 0.021 0.000 2.584 136 A HA 0.342 4.662 4.320 0.000 0.000 0.239 136 A C -0.183 177.412 177.584 0.018 0.000 1.043 136 A CA 0.454 52.528 52.037 0.062 0.000 0.756 136 A CB -0.399 18.578 19.000 -0.038 0.000 0.963 136 A HN 0.746 nan 8.150 nan 0.000 0.511 137 I N 4.658 125.271 120.570 0.072 0.000 2.468 137 I HA 0.285 4.455 4.170 0.000 0.000 0.285 137 I C -2.542 173.617 176.117 0.070 0.000 1.039 137 I CA -2.067 59.258 61.300 0.042 0.000 1.074 137 I CB 2.690 40.707 38.000 0.028 0.000 1.228 137 I HN 0.377 nan 8.210 nan 0.000 0.436 138 P HA 0.303 nan 4.420 nan 0.000 0.287 138 P C -0.065 177.390 177.300 0.258 0.000 1.294 138 P CA -0.566 62.632 63.100 0.162 0.000 0.776 138 P CB 0.784 32.663 31.700 0.297 0.000 0.889 139 R N 2.227 122.774 120.500 0.079 0.000 2.312 139 R HA 0.207 4.547 4.340 0.000 0.000 0.205 139 R C 0.122 176.274 176.300 -0.247 0.000 0.904 139 R CA 0.281 56.397 56.100 0.026 0.000 1.052 139 R CB -0.404 29.877 30.300 -0.032 0.000 1.014 139 R HN 0.639 nan 8.270 nan 0.000 0.503 140 N N -2.947 115.397 118.700 -0.594 0.000 3.185 140 N HA 0.188 4.928 4.740 0.000 0.000 0.238 140 N C 0.096 175.054 175.510 -0.920 0.000 1.451 140 N CA -0.089 52.325 53.050 -1.059 0.000 0.888 140 N CB 0.243 38.476 38.487 -0.424 0.000 1.413 140 N HN -0.211 nan 8.380 nan 0.000 0.511 141 A N -0.153 122.257 122.820 -0.683 0.000 1.917 141 A HA -0.252 4.068 4.320 0.000 0.000 0.219 141 A C 1.762 179.287 177.584 -0.099 0.000 1.182 141 A CA 2.150 54.073 52.037 -0.189 0.000 0.633 141 A CB -1.041 17.927 19.000 -0.055 0.000 0.819 141 A HN 0.850 nan 8.150 nan 0.000 0.448 142 E N -0.074 120.061 120.200 -0.109 0.000 2.051 142 E HA -0.238 4.112 4.350 0.000 0.000 0.192 142 E C 1.862 178.464 176.600 0.003 0.000 0.991 142 E CA 1.481 57.859 56.400 -0.036 0.000 0.799 142 E CB -0.187 29.496 29.700 -0.028 0.000 0.748 142 E HN 0.769 nan 8.360 nan 0.000 0.449 143 E N 0.069 120.267 120.200 -0.003 0.000 2.152 143 E HA -0.162 4.188 4.350 0.000 0.000 0.192 143 E C 1.939 178.514 176.600 -0.042 0.000 0.983 143 E CA 0.850 57.297 56.400 0.077 0.000 0.818 143 E CB -0.150 29.634 29.700 0.139 0.000 0.758 143 E HN 0.219 nan 8.360 nan 0.000 0.467 144 N N 1.332 120.028 118.700 -0.007 0.000 2.120 144 N HA -0.195 4.545 4.740 0.000 0.000 0.188 144 N C 1.697 177.202 175.510 -0.009 0.000 1.024 144 N CA 1.278 54.358 53.050 0.051 0.000 0.852 144 N CB 0.065 38.682 38.487 0.217 0.000 1.003 144 N HN -0.111 nan 8.380 nan 0.000 0.424 145 K N 0.278 120.678 120.400 -0.000 0.000 2.057 145 K HA 0.134 4.454 4.320 0.000 0.000 0.206 145 K C 1.726 178.320 176.600 -0.010 0.000 1.050 145 K CA 1.272 57.559 56.287 -0.000 0.000 0.935 145 K CB -0.616 31.889 32.500 0.009 0.000 0.715 145 K HN 0.210 nan 8.250 nan 0.000 0.439 146 A N 0.567 123.389 122.820 0.003 0.000 1.933 146 A HA -0.092 4.228 4.320 0.000 0.000 0.218 146 A C 2.208 179.755 177.584 -0.062 0.000 1.175 146 A CA 1.605 53.675 52.037 0.056 0.000 0.628 146 A CB -0.613 18.529 19.000 0.237 0.000 0.814 146 A HN 0.346 nan 8.150 nan 0.000 0.444 147 I N 0.152 120.529 120.570 -0.321 0.000 2.286 147 I HA -0.307 3.863 4.170 0.000 0.000 0.245 147 I C 2.890 178.902 176.117 -0.175 0.000 1.104 147 I CA 1.654 62.684 61.300 -0.450 0.000 1.397 147 I CB -0.433 37.188 38.000 -0.631 0.000 1.072 147 I HN 0.633 nan 8.210 nan 0.000 0.417 148 Q N 0.783 120.520 119.800 -0.104 0.000 2.167 148 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 148 Q C 1.846 177.841 176.000 -0.009 0.000 0.970 148 Q CA 1.463 57.239 55.803 -0.044 0.000 0.855 148 Q CB -0.286 28.440 28.738 -0.020 0.000 0.911 148 Q HN 0.362 nan 8.270 nan 0.000 0.438 149 E N 0.914 121.113 120.200 -0.001 0.000 2.051 149 E HA -0.122 4.228 4.350 0.000 0.000 0.192 149 E C 1.989 178.622 176.600 0.055 0.000 0.991 149 E CA 1.456 57.874 56.400 0.029 0.000 0.799 149 E CB -0.100 29.624 29.700 0.039 0.000 0.748 149 E HN 0.240 nan 8.360 nan 0.000 0.449 150 V N 0.508 120.457 119.914 0.058 0.000 2.307 150 V HA -0.252 3.868 4.120 0.000 0.000 0.245 150 V C 2.224 178.375 176.094 0.095 0.000 1.045 150 V CA 1.867 64.220 62.300 0.088 0.000 1.024 150 V CB -0.771 31.119 31.823 0.112 0.000 0.651 150 V HN 0.413 nan 8.190 nan 0.000 0.449 151 A N -1.440 121.411 122.820 0.052 0.000 1.898 151 A HA -0.172 4.148 4.320 0.000 0.000 0.216 151 A C 1.714 179.383 177.584 0.141 0.000 1.181 151 A CA 1.780 53.861 52.037 0.073 0.000 0.620 151 A CB -0.245 18.762 19.000 0.012 0.000 0.819 151 A HN 0.569 nan 8.150 nan 0.000 0.442 152 K N -2.342 118.111 120.400 0.088 0.000 3.572 152 K HA -0.190 4.130 4.320 0.000 0.000 0.306 152 K C 0.435 177.065 176.600 0.049 0.000 1.286 152 K CA 1.430 57.758 56.287 0.069 0.000 1.010 152 K CB -2.039 30.509 32.500 0.080 0.000 1.268 152 K HN 0.615 nan 8.250 nan 0.000 0.438 153 T N -1.527 113.059 114.554 0.053 0.000 2.626 153 T HA 0.313 4.663 4.350 0.000 0.000 0.299 153 T C -1.444 173.264 174.700 0.014 0.000 1.181 153 T CA 0.092 62.216 62.100 0.040 0.000 1.053 153 T CB 1.982 70.886 68.868 0.060 0.000 1.566 153 T HN 0.076 nan 8.240 nan 0.000 0.486 154 S N 0.464 116.168 115.700 0.008 0.000 2.510 154 S HA 0.619 5.089 4.470 0.000 0.000 0.279 154 S C -0.338 174.188 174.600 -0.124 0.000 1.284 154 S CA -0.007 58.145 58.200 -0.079 0.000 1.059 154 S CB -0.651 62.479 63.200 -0.116 0.000 0.901 154 S HN 0.929 nan 8.310 nan 0.000 0.491 155 A N 4.558 127.270 122.820 -0.179 0.000 2.475 155 A HA 0.760 5.081 4.320 0.000 0.000 0.301 155 A C -0.941 176.565 177.584 -0.130 0.000 1.059 155 A CA -0.712 51.253 52.037 -0.119 0.000 0.710 155 A CB 0.592 19.573 19.000 -0.033 0.000 1.288 155 A HN 0.679 nan 8.150 nan 0.000 0.408 156 F N 0.668 120.662 119.950 0.073 0.000 2.496 156 F HA 0.449 4.976 4.527 -0.000 0.000 0.344 156 F C 0.561 176.369 175.800 0.014 0.000 1.155 156 F CA 0.352 58.418 58.000 0.109 0.000 1.302 156 F CB 0.573 39.781 39.000 0.347 0.000 1.159 156 F HN 0.348 nan 8.300 nan 0.000 0.595 157 L N 0.988 122.317 121.223 0.176 0.000 2.319 157 L HA 0.488 4.828 4.340 0.000 0.000 0.267 157 L C 0.851 177.791 176.870 0.117 0.000 1.011 157 L CA -1.055 53.772 54.840 -0.023 0.000 0.818 157 L CB 1.655 43.486 42.059 -0.381 0.000 1.316 157 L HN 0.710 nan 8.230 nan 0.000 0.432 158 G N 2.731 111.603 108.800 0.120 0.000 3.284 158 G HA2 0.391 4.351 3.960 0.000 0.000 0.251 158 G HA3 0.391 4.351 3.960 0.000 0.000 0.251 158 G C -0.133 174.875 174.900 0.181 0.000 0.913 158 G CA 0.122 45.352 45.100 0.217 0.000 1.947 158 G HN 0.340 nan 8.290 nan 0.000 0.635 159 I N 0.861 121.463 120.570 0.055 0.000 2.534 159 I HA 0.500 4.670 4.170 0.000 0.000 0.288 159 I C -0.180 175.955 176.117 0.031 0.000 1.077 159 I CA -0.690 60.628 61.300 0.029 0.000 1.051 159 I CB 2.675 40.611 38.000 -0.107 0.000 1.234 159 I HN 0.211 nan 8.210 nan 0.000 0.425 160 T N 0.185 114.800 114.554 0.101 0.000 2.821 160 T HA 0.379 4.729 4.350 0.000 0.000 0.306 160 T C -1.102 173.528 174.700 -0.116 0.000 1.313 160 T CA -0.720 61.403 62.100 0.038 0.000 1.012 160 T CB 2.178 70.947 68.868 -0.164 0.000 1.298 160 T HN 0.650 nan 8.240 nan 0.000 0.502 161 D N -0.481 119.659 120.400 -0.432 0.000 2.788 161 D HA 0.192 4.832 4.640 0.000 0.000 0.289 161 D C 0.562 176.672 176.300 -0.316 0.000 1.340 161 D CA -0.433 53.194 54.000 -0.622 0.000 0.831 161 D CB 0.196 40.192 40.800 -1.339 0.000 1.103 161 D HN 0.778 nan 8.370 nan 0.000 0.476 162 E N -0.089 120.000 120.200 -0.185 0.000 2.107 162 E HA -0.078 4.273 4.350 0.000 0.000 0.191 162 E C 1.918 178.470 176.600 -0.080 0.000 0.982 162 E CA 0.691 57.027 56.400 -0.107 0.000 0.809 162 E CB 0.319 29.983 29.700 -0.060 0.000 0.756 162 E HN 0.105 nan 8.360 nan 0.000 0.459 163 V N 0.673 120.541 119.914 -0.077 0.000 2.307 163 V HA -0.110 4.010 4.120 0.000 0.000 0.245 163 V C 0.911 176.969 176.094 -0.059 0.000 1.045 163 V CA 1.402 63.671 62.300 -0.051 0.000 1.024 163 V CB -0.021 31.782 31.823 -0.034 0.000 0.651 163 V HN 0.175 nan 8.190 nan 0.000 0.449 164 T N 0.188 114.688 114.554 -0.090 0.000 2.985 164 T HA 0.291 4.641 4.350 0.000 0.000 0.315 164 T C -0.701 173.919 174.700 -0.133 0.000 1.001 164 T CA -0.435 61.615 62.100 -0.084 0.000 1.016 164 T CB 1.660 70.493 68.868 -0.060 0.000 0.993 164 T HN 0.296 nan 8.240 nan 0.000 0.454 165 E N 1.876 122.009 120.200 -0.112 0.000 2.652 165 E HA 0.284 4.635 4.350 0.000 0.000 0.255 165 E C 1.449 177.969 176.600 -0.134 0.000 0.952 165 E CA 1.865 58.188 56.400 -0.130 0.000 0.947 165 E CB -0.344 29.326 29.700 -0.050 0.000 0.912 165 E HN 0.929 nan 8.360 nan 0.000 0.489 166 G N 4.201 112.875 108.800 -0.211 0.000 2.284 166 G HA2 -0.272 3.688 3.960 0.000 0.000 0.247 166 G HA3 -0.272 3.688 3.960 0.000 0.000 0.247 166 G C -0.006 174.840 174.900 -0.090 0.000 1.012 166 G CA 0.311 45.346 45.100 -0.108 0.000 0.618 166 G HN 0.527 nan 8.290 nan 0.000 0.521 167 Q N 0.723 120.421 119.800 -0.170 0.000 2.655 167 Q HA 0.503 4.844 4.340 0.000 0.000 0.228 167 Q C -0.302 175.617 176.000 -0.134 0.000 1.186 167 Q CA -0.379 55.379 55.803 -0.075 0.000 1.004 167 Q CB 0.015 28.721 28.738 -0.054 0.000 1.242 167 Q HN 0.398 nan 8.270 nan 0.000 0.558 168 F N 2.022 121.990 119.950 0.031 0.000 2.518 168 F HA 0.201 4.728 4.527 0.000 0.000 0.359 168 F C 0.896 176.650 175.800 -0.076 0.000 1.118 168 F CA 0.618 58.630 58.000 0.020 0.000 1.287 168 F CB 0.512 39.595 39.000 0.138 0.000 1.132 168 F HN 0.234 nan 8.300 nan 0.000 0.587 169 M N 2.272 121.888 119.600 0.028 0.000 2.575 169 M HA 0.333 4.813 4.480 0.000 0.000 0.284 169 M C -1.370 174.867 176.300 -0.106 0.000 1.253 169 M CA -1.022 54.215 55.300 -0.105 0.000 0.861 169 M CB 2.183 34.769 32.600 -0.024 0.000 1.733 169 M HN 0.263 nan 8.290 nan 0.000 0.462 170 Y N 0.332 120.696 120.300 0.108 0.000 2.397 170 Y HA 0.116 4.666 4.550 0.001 0.000 0.335 170 Y C 1.495 177.440 175.900 0.076 0.000 1.213 170 Y CA -0.357 57.794 58.100 0.086 0.000 1.391 170 Y CB 0.288 38.794 38.460 0.076 0.000 1.293 170 Y HN 0.511 nan 8.280 nan 0.000 0.557 171 V N -1.167 118.895 119.914 0.245 0.000 2.913 171 V HA -0.172 3.949 4.120 0.000 0.000 0.260 171 V C 1.203 177.375 176.094 0.130 0.000 1.098 171 V CA 1.986 64.389 62.300 0.172 0.000 1.121 171 V CB -1.375 30.557 31.823 0.182 0.000 0.714 171 V HN 0.938 nan 8.190 nan 0.000 0.487 172 T N -2.334 112.308 114.554 0.148 0.000 3.107 172 T HA 0.555 4.905 4.350 0.000 0.000 0.249 172 T C 0.966 175.733 174.700 0.111 0.000 1.096 172 T CA 0.444 62.600 62.100 0.093 0.000 1.012 172 T CB -0.150 68.746 68.868 0.047 0.000 0.977 172 T HN 1.788 nan 8.240 nan 0.000 0.527 173 G N -0.578 108.321 108.800 0.165 0.000 2.640 173 G HA2 0.466 4.426 3.960 0.000 0.000 0.686 173 G HA3 0.466 4.426 3.960 0.000 0.000 0.686 173 G C -0.046 174.992 174.900 0.229 0.000 1.229 173 G CA -0.544 44.647 45.100 0.152 0.000 0.796 173 G HN 1.778 nan 8.290 nan 0.000 0.654 174 G N 0.271 109.176 108.800 0.175 0.000 2.675 174 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 174 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 174 G C 0.026 175.008 174.900 0.137 0.000 1.215 174 G CA 0.488 45.706 45.100 0.197 0.000 0.777 174 G HN 2.155 nan 8.290 nan 0.000 0.638 175 R N 1.059 121.611 120.500 0.088 0.000 2.490 175 R HA 0.659 5.000 4.340 0.000 0.000 0.278 175 R C 0.448 176.706 176.300 -0.070 0.000 1.069 175 R CA -0.882 55.219 56.100 0.002 0.000 1.080 175 R CB 1.114 31.441 30.300 0.044 0.000 1.030 175 R HN 0.907 nan 8.270 nan 0.000 0.491 176 L N 2.524 123.623 121.223 -0.207 0.000 2.525 176 L HA -0.031 4.309 4.340 0.000 0.000 0.278 176 L C 0.698 177.612 176.870 0.074 0.000 1.218 176 L CA 1.129 55.828 54.840 -0.235 0.000 0.878 176 L CB 1.020 43.041 42.059 -0.065 0.000 1.127 176 L HN 1.051 nan 8.230 nan 0.000 0.492 177 T N 2.011 116.700 114.554 0.225 0.000 3.556 177 T HA 0.138 4.488 4.350 0.000 0.000 0.204 177 T C 0.316 175.132 174.700 0.194 0.000 0.896 177 T CA 0.004 62.234 62.100 0.218 0.000 1.380 177 T CB -0.773 68.250 68.868 0.258 0.000 1.584 177 T HN 0.364 nan 8.240 nan 0.000 0.411 178 Y N 3.968 124.358 120.300 0.149 0.000 2.712 178 Y HA 0.399 4.950 4.550 0.002 0.000 0.333 178 Y C 0.059 175.941 175.900 -0.030 0.000 1.225 178 Y CA -0.061 58.069 58.100 0.051 0.000 1.499 178 Y CB 0.217 38.722 38.460 0.075 0.000 1.288 178 Y HN 0.720 nan 8.280 nan 0.000 0.575 179 S N 3.734 118.729 115.700 -1.175 0.000 2.579 179 S HA 0.431 4.901 4.470 0.000 0.000 0.272 179 S C -1.151 172.277 174.600 -1.952 0.000 1.141 179 S CA -1.075 56.193 58.200 -1.553 0.000 0.843 179 S CB 1.815 64.538 63.200 -0.795 0.000 1.122 179 S HN 0.690 nan 8.310 nan 0.000 0.468 180 N N 0.357 117.493 118.700 -2.607 0.000 2.646 180 N HA 0.307 5.047 4.740 0.000 0.000 0.296 180 N C -1.793 172.976 175.510 -1.236 0.000 1.886 180 N CA -0.497 51.550 53.050 -1.673 0.000 0.855 180 N CB 0.094 37.701 38.487 -1.467 0.000 1.336 180 N HN 0.731 nan 8.380 nan 0.000 0.496 181 W N 1.737 122.618 121.300 -0.698 0.000 2.193 181 W HA 0.188 4.849 4.660 0.001 0.000 0.338 181 W C 1.259 177.633 176.519 -0.242 0.000 1.310 181 W CA -0.481 56.664 57.345 -0.333 0.000 1.243 181 W CB 0.648 29.963 29.460 -0.242 0.000 1.165 181 W HN 0.024 nan 8.180 nan 0.000 0.566 182 K N 3.204 123.688 120.400 0.141 0.000 2.219 182 K HA 0.051 4.371 4.320 0.000 0.000 0.258 182 K C 0.362 176.981 176.600 0.031 0.000 1.008 182 K CA -0.583 55.727 56.287 0.039 0.000 0.928 182 K CB 0.483 33.005 32.500 0.036 0.000 0.983 182 K HN 0.405 nan 8.250 nan 0.000 0.484 183 K N 2.038 122.432 120.400 -0.010 0.000 2.448 183 K HA -0.119 4.201 4.320 0.000 0.000 0.278 183 K C -0.724 175.853 176.600 -0.039 0.000 1.009 183 K CA 0.779 57.050 56.287 -0.027 0.000 0.995 183 K CB 0.259 32.740 32.500 -0.033 0.000 0.917 183 K HN 0.741 nan 8.250 nan 0.000 0.481 184 D N 1.498 121.863 120.400 -0.058 0.000 3.090 184 D HA -0.157 4.483 4.640 0.000 0.000 0.215 184 D C -0.766 175.476 176.300 -0.096 0.000 1.140 184 D CA 1.039 54.994 54.000 -0.075 0.000 0.937 184 D CB -0.479 40.280 40.800 -0.068 0.000 1.108 184 D HN 0.544 nan 8.370 nan 0.000 0.420 185 Q N -0.278 119.452 119.800 -0.116 0.000 2.413 185 Q HA 0.508 4.848 4.340 0.000 0.000 0.276 185 Q C -2.358 173.332 176.000 -0.517 0.000 1.099 185 Q CA -1.456 54.239 55.803 -0.180 0.000 0.814 185 Q CB 2.501 31.239 28.738 -0.000 0.000 1.379 185 Q HN 0.040 nan 8.270 nan 0.000 0.436 186 P HA 0.183 nan 4.420 nan 0.000 0.277 186 P C -0.421 176.759 177.300 -0.200 0.000 1.240 186 P CA -0.127 62.653 63.100 -0.532 0.000 0.798 186 P CB 1.000 32.233 31.700 -0.778 0.000 0.979 187 D N -0.901 119.484 120.400 -0.025 0.000 2.539 187 D HA 0.018 4.658 4.640 0.000 0.000 0.232 187 D C 0.115 176.518 176.300 0.171 0.000 1.256 187 D CA -0.278 53.752 54.000 0.050 0.000 0.810 187 D CB -0.994 39.825 40.800 0.033 0.000 1.090 187 D HN 0.263 nan 8.370 nan 0.000 0.519 188 D N 0.429 120.947 120.400 0.197 0.000 2.720 188 D HA -0.250 4.390 4.640 0.000 0.000 0.229 188 D C -0.877 175.625 176.300 0.337 0.000 1.198 188 D CA 0.483 54.622 54.000 0.233 0.000 0.639 188 D CB -1.136 39.789 40.800 0.209 0.000 1.003 188 D HN 0.394 nan 8.370 nan 0.000 0.411 189 W N 0.836 122.211 121.300 0.124 0.000 2.181 189 W HA 0.301 4.961 4.660 0.000 0.000 0.335 189 W C 0.125 176.622 176.519 -0.036 0.000 1.310 189 W CA -0.239 57.179 57.345 0.122 0.000 1.226 189 W CB 0.174 29.704 29.460 0.117 0.000 1.155 189 W HN 0.202 nan 8.180 nan 0.000 0.565 190 Y N 2.387 122.319 120.300 -0.614 0.000 2.444 190 Y HA 0.194 4.744 4.550 0.000 0.000 0.252 190 Y C 2.223 177.295 175.900 -1.380 0.000 1.091 190 Y CA 0.677 58.254 58.100 -0.871 0.000 1.276 190 Y CB -0.146 38.065 38.460 -0.416 0.000 1.170 190 Y HN 0.640 nan 8.280 nan 0.000 0.517 191 G N -0.173 107.527 108.800 -1.833 0.000 2.653 191 G HA2 -0.267 3.693 3.960 0.000 0.000 0.212 191 G HA3 -0.267 3.693 3.960 0.000 0.000 0.212 191 G C 1.035 175.022 174.900 -1.521 0.000 1.138 191 G CA 1.062 45.274 45.100 -1.480 0.000 0.782 191 G HN 0.608 nan 8.290 nan 0.000 0.535 192 H N -1.772 116.370 119.070 -1.546 0.000 2.547 192 H HA 0.279 4.835 4.556 0.000 0.000 0.272 192 H C 2.025 177.178 175.328 -0.291 0.000 0.989 192 H CA -0.136 55.524 56.048 -0.648 0.000 1.214 192 H CB -0.533 29.060 29.762 -0.281 0.000 1.389 192 H HN 0.256 nan 8.280 nan 0.000 0.577 193 G N 0.543 109.210 108.800 -0.221 0.000 2.175 193 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 193 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 193 G C 0.829 175.776 174.900 0.077 0.000 0.979 193 G CA 0.632 45.700 45.100 -0.053 0.000 0.663 193 G HN 0.515 nan 8.290 nan 0.000 0.533 194 L N 0.355 121.750 121.223 0.287 0.000 2.592 194 L HA 0.457 4.798 4.340 0.000 0.000 0.227 194 L C 1.504 178.428 176.870 0.090 0.000 1.127 194 L CA 0.425 55.327 54.840 0.104 0.000 0.884 194 L CB -0.344 41.673 42.059 -0.070 0.000 1.065 194 L HN 1.064 nan 8.230 nan 0.000 0.457 195 G N -0.183 108.685 108.800 0.113 0.000 3.019 195 G HA2 0.242 4.202 3.960 0.000 0.000 0.686 195 G HA3 0.242 4.202 3.960 0.000 0.000 0.686 195 G C 0.133 175.060 174.900 0.046 0.000 1.056 195 G CA -0.537 44.596 45.100 0.055 0.000 0.774 195 G HN 0.646 nan 8.290 nan 0.000 0.583 196 G N 0.255 109.045 108.800 -0.017 0.000 2.782 196 G HA2 0.469 4.429 3.960 0.000 0.000 0.228 196 G HA3 0.469 4.429 3.960 0.000 0.000 0.228 196 G C 1.263 175.696 174.900 -0.779 0.000 1.372 196 G CA 0.770 45.765 45.100 -0.175 0.000 0.862 196 G HN 2.453 nan 8.290 nan 0.000 0.547 197 G N -1.139 107.070 108.800 -0.985 0.000 3.137 197 G HA2 0.610 4.570 3.960 0.000 0.000 0.163 197 G HA3 0.610 4.570 3.960 0.000 0.000 0.163 197 G C -0.238 174.571 174.900 -0.152 0.000 1.602 197 G CA 0.399 44.868 45.100 -1.050 0.000 1.067 197 G HN 0.861 nan 8.290 nan 0.000 0.568 198 E N 0.076 120.268 120.200 -0.013 0.000 2.255 198 E HA 0.307 4.657 4.350 0.000 0.000 0.256 198 E C -1.255 175.413 176.600 0.113 0.000 0.887 198 E CA -0.443 56.029 56.400 0.120 0.000 0.782 198 E CB 2.176 32.029 29.700 0.254 0.000 1.214 198 E HN 0.249 nan 8.360 nan 0.000 0.417 199 D N 1.099 121.536 120.400 0.061 0.000 2.469 199 D HA 0.130 4.770 4.640 0.000 0.000 0.213 199 D C -0.290 176.025 176.300 0.026 0.000 1.135 199 D CA 0.124 54.130 54.000 0.010 0.000 0.834 199 D CB 0.485 41.236 40.800 -0.081 0.000 1.009 199 D HN 0.240 nan 8.370 nan 0.000 0.507 200 c N 0.544 119.180 118.600 0.059 0.000 2.454 200 c HA 0.690 5.260 4.570 0.000 0.000 0.336 200 c C 0.169 174.388 174.090 0.215 0.000 1.189 200 c CA -0.631 55.660 56.329 -0.063 0.000 1.877 200 c CB 2.033 44.395 42.510 -0.247 0.000 2.348 200 c HN -0.091 nan 8.230 nan 0.000 0.508 201 V N 2.160 122.150 119.914 0.126 0.000 2.555 201 V HA 0.571 4.691 4.120 0.000 0.000 0.302 201 V C -0.529 175.615 176.094 0.083 0.000 1.038 201 V CA -0.416 61.937 62.300 0.088 0.000 0.887 201 V CB 1.645 33.356 31.823 -0.185 0.000 0.991 201 V HN 1.105 nan 8.190 nan 0.000 0.434 202 H N 2.065 121.028 119.070 -0.179 0.000 2.895 202 H HA 0.772 5.328 4.556 0.000 0.000 0.373 202 H C -1.049 174.051 175.328 -0.381 0.000 1.174 202 H CA -0.933 54.890 56.048 -0.375 0.000 1.144 202 H CB 1.779 31.048 29.762 -0.823 0.000 1.793 202 H HN 0.626 nan 8.280 nan 0.000 0.551 203 I N 3.334 123.679 120.570 -0.376 0.000 2.499 203 I HA 0.409 4.579 4.170 0.000 0.000 0.296 203 I C -0.054 175.944 176.117 -0.198 0.000 0.992 203 I CA -1.018 60.126 61.300 -0.261 0.000 1.297 203 I CB 0.953 38.855 38.000 -0.163 0.000 1.410 203 I HN 0.694 nan 8.210 nan 0.000 0.507 204 V N 3.560 123.395 119.914 -0.131 0.000 3.406 204 V HA 0.441 4.561 4.120 0.000 0.000 0.305 204 V C 0.801 176.878 176.094 -0.030 0.000 1.136 204 V CA -0.323 61.935 62.300 -0.070 0.000 1.011 204 V CB 1.030 32.819 31.823 -0.056 0.000 1.221 204 V HN 0.788 nan 8.190 nan 0.000 0.454 205 D N 1.722 122.116 120.400 -0.010 0.000 2.103 205 D HA -0.228 4.412 4.640 0.000 0.000 0.190 205 D C 1.807 178.105 176.300 -0.004 0.000 0.997 205 D CA 2.337 56.336 54.000 -0.002 0.000 0.833 205 D CB -0.471 40.332 40.800 0.005 0.000 0.961 205 D HN 0.878 nan 8.370 nan 0.000 0.447 206 N N 0.565 119.261 118.700 -0.006 0.000 2.585 206 N HA -0.120 4.621 4.740 0.000 0.000 0.188 206 N C 1.561 177.067 175.510 -0.006 0.000 1.102 206 N CA 1.325 54.370 53.050 -0.008 0.000 0.920 206 N CB 0.185 38.664 38.487 -0.013 0.000 0.963 206 N HN 0.387 nan 8.380 nan 0.000 0.447 207 G N 0.178 108.980 108.800 0.003 0.000 2.213 207 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 207 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 207 G C -0.018 174.915 174.900 0.056 0.000 0.992 207 G CA 0.088 45.206 45.100 0.030 0.000 0.632 207 G HN 0.279 nan 8.290 nan 0.000 0.511 208 L N 0.027 121.252 121.223 0.002 0.000 2.466 208 L HA 0.548 4.888 4.340 0.000 0.000 0.257 208 L C 0.735 177.677 176.870 0.120 0.000 1.189 208 L CA -0.755 54.062 54.840 -0.038 0.000 0.813 208 L CB 0.263 42.287 42.059 -0.057 0.000 1.118 208 L HN 0.142 nan 8.230 nan 0.000 0.471 209 W N 0.610 121.765 121.300 -0.243 0.000 2.578 209 W HA 0.480 5.140 4.660 -0.001 0.000 0.346 209 W C -0.137 176.320 176.519 -0.103 0.000 1.075 209 W CA -0.975 56.181 57.345 -0.317 0.000 1.233 209 W CB 0.702 29.785 29.460 -0.629 0.000 1.358 209 W HN 0.341 nan 8.180 nan 0.000 0.574 210 N N 1.085 119.802 118.700 0.029 0.000 2.331 210 N HA 0.222 4.962 4.740 0.000 0.000 0.280 210 N C -1.743 173.895 175.510 0.213 0.000 1.155 210 N CA -0.514 52.599 53.050 0.105 0.000 0.822 210 N CB 1.535 39.967 38.487 -0.093 0.000 1.619 210 N HN 0.323 nan 8.380 nan 0.000 0.476 211 D N 0.881 121.471 120.400 0.317 0.000 2.210 211 D HA 0.367 5.007 4.640 0.000 0.000 0.249 211 D C -0.872 175.651 176.300 0.372 0.000 1.078 211 D CA 0.021 54.238 54.000 0.361 0.000 0.875 211 D CB 1.518 42.523 40.800 0.343 0.000 1.175 211 D HN 0.427 nan 8.370 nan 0.000 0.440 212 D N -0.142 120.504 120.400 0.411 0.000 2.610 212 D HA 0.220 4.860 4.640 0.000 0.000 0.271 212 D C -0.992 175.457 176.300 0.248 0.000 1.174 212 D CA -0.631 53.593 54.000 0.373 0.000 0.949 212 D CB 2.441 43.514 40.800 0.456 0.000 1.430 212 D HN 0.284 nan 8.370 nan 0.000 0.467 213 S N 0.012 115.761 115.700 0.082 0.000 2.531 213 S HA 0.060 4.530 4.470 0.000 0.000 0.279 213 S C 1.423 176.080 174.600 0.095 0.000 1.305 213 S CA -0.420 57.751 58.200 -0.047 0.000 1.058 213 S CB 0.051 63.026 63.200 -0.376 0.000 0.899 213 S HN 0.501 nan 8.310 nan 0.000 0.493 214 c N 4.218 122.843 118.600 0.041 0.000 2.443 214 c HA -0.019 4.552 4.570 0.000 0.000 0.290 214 c C 2.376 176.515 174.090 0.081 0.000 1.476 214 c CA 0.311 56.652 56.329 0.021 0.000 1.772 214 c CB -1.666 40.815 42.510 -0.048 0.000 1.714 214 c HN 0.894 nan 8.230 nan 0.000 0.562 215 Q N -0.074 119.748 119.800 0.037 0.000 2.354 215 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 215 Q C 1.052 177.057 176.000 0.009 0.000 0.933 215 Q CA 0.347 56.156 55.803 0.010 0.000 0.901 215 Q CB 0.142 28.853 28.738 -0.045 0.000 1.007 215 Q HN 0.639 nan 8.270 nan 0.000 0.495 216 R N 2.378 122.878 120.500 -0.000 0.000 2.543 216 R HA 0.119 4.460 4.340 0.000 0.000 0.277 216 R C -2.318 173.875 176.300 -0.178 0.000 1.074 216 R CA -1.342 54.650 56.100 -0.179 0.000 1.076 216 R CB 0.198 30.264 30.300 -0.389 0.000 0.993 216 R HN 0.015 nan 8.270 nan 0.000 0.459 217 P HA 0.169 nan 4.420 nan 0.000 0.293 217 P C -1.420 175.574 177.300 -0.511 0.000 1.300 217 P CA 0.016 62.994 63.100 -0.203 0.000 0.792 217 P CB 0.645 32.270 31.700 -0.125 0.000 0.925 218 Y N -0.328 119.875 120.300 -0.161 0.000 2.605 218 Y HA 0.263 4.814 4.550 0.001 0.000 0.343 218 Y C 1.047 176.887 175.900 -0.101 0.000 1.036 218 Y CA -1.002 56.880 58.100 -0.363 0.000 1.065 218 Y CB 1.988 39.824 38.460 -1.040 0.000 1.288 218 Y HN 0.135 nan 8.280 nan 0.000 0.481 219 T N 2.159 116.790 114.554 0.129 0.000 2.902 219 T HA 0.241 4.592 4.350 0.000 0.000 0.301 219 T C -0.015 174.764 174.700 0.132 0.000 1.012 219 T CA -0.167 62.001 62.100 0.114 0.000 1.151 219 T CB 0.206 69.130 68.868 0.095 0.000 0.946 219 T HN 0.609 nan 8.240 nan 0.000 0.542 220 A N 3.788 126.675 122.820 0.113 0.000 2.347 220 A HA 0.549 4.869 4.320 0.000 0.000 0.287 220 A C -0.198 177.413 177.584 0.045 0.000 1.199 220 A CA -0.531 51.565 52.037 0.098 0.000 0.851 220 A CB 0.158 19.199 19.000 0.068 0.000 1.118 220 A HN 0.683 nan 8.150 nan 0.000 0.525 221 V N 2.985 122.926 119.914 0.046 0.000 2.483 221 V HA 0.313 4.433 4.120 0.000 0.000 0.297 221 V C -0.236 175.863 176.094 0.008 0.000 1.027 221 V CA -0.623 61.690 62.300 0.023 0.000 0.855 221 V CB 1.226 33.052 31.823 0.004 0.000 0.995 221 V HN 1.015 nan 8.190 nan 0.000 0.424 222 c N 4.034 122.622 118.600 -0.021 0.000 2.397 222 c HA 0.776 5.347 4.570 0.000 0.000 0.343 222 c C 0.204 174.128 174.090 -0.278 0.000 1.188 222 c CA -0.727 55.489 56.329 -0.187 0.000 1.992 222 c CB 1.102 43.443 42.510 -0.282 0.000 2.358 222 c HN 1.024 nan 8.230 nan 0.000 0.518 223 E N 0.750 120.660 120.200 -0.482 0.000 2.244 223 E HA 0.779 5.129 4.350 0.000 0.000 0.266 223 E C -1.765 174.217 176.600 -1.031 0.000 0.914 223 E CA -0.412 55.656 56.400 -0.555 0.000 0.794 223 E CB 1.296 30.895 29.700 -0.167 0.000 1.210 223 E HN 0.485 nan 8.360 nan 0.000 0.414 224 F N 0.531 120.134 119.950 -0.578 0.000 2.563 224 F HA 0.427 4.954 4.527 -0.001 0.000 0.316 224 F C -2.229 173.438 175.800 -0.222 0.000 1.076 224 F CA -2.585 55.169 58.000 -0.411 0.000 0.921 224 F CB 1.778 40.415 39.000 -0.604 0.000 1.209 224 F HN 0.340 nan 8.300 nan 0.000 0.462 225 P HA 0.074 nan 4.420 nan 0.000 0.266 225 P C -0.554 176.817 177.300 0.118 0.000 1.186 225 P CA 0.037 63.179 63.100 0.069 0.000 0.767 225 P CB 0.385 32.134 31.700 0.081 0.000 0.820 226 A N 0.000 122.855 122.820 0.058 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.073 52.037 0.059 0.000 0.836 226 A CB 0.000 19.013 19.000 0.022 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486