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 1fif_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 1.485 122.054 120.570 -0.002 0.000 2.142 74 I HA -0.148 4.023 4.170 0.001 0.000 0.240 74 I C 1.861 177.977 176.117 -0.002 0.000 1.078 74 I CA 2.695 63.994 61.300 -0.002 0.000 1.343 74 I CB -0.172 37.827 38.000 -0.001 0.000 1.046 74 I HN 0.464 nan 8.210 nan 0.000 0.405 75 E N -0.596 119.603 120.200 -0.002 0.000 2.153 75 E HA -0.169 4.182 4.350 0.001 0.000 0.194 75 E C 2.271 178.870 176.600 -0.002 0.000 0.988 75 E CA 1.364 57.763 56.400 -0.002 0.000 0.811 75 E CB -0.093 29.606 29.700 -0.002 0.000 0.746 75 E HN 0.390 nan 8.360 nan 0.000 0.466 76 V N 1.154 121.066 119.914 -0.002 0.000 2.358 76 V HA -0.237 3.884 4.120 0.001 0.000 0.246 76 V C 2.032 178.125 176.094 -0.002 0.000 1.047 76 V CA 1.620 63.919 62.300 -0.002 0.000 1.035 76 V CB -0.241 31.581 31.823 -0.002 0.000 0.658 76 V HN 0.177 nan 8.190 nan 0.000 0.452 77 K N -0.384 120.015 120.400 -0.002 0.000 2.097 77 K HA -0.082 4.239 4.320 0.001 0.000 0.205 77 K C 2.108 178.706 176.600 -0.002 0.000 1.050 77 K CA 1.213 57.499 56.287 -0.002 0.000 0.938 77 K CB -0.228 32.271 32.500 -0.002 0.000 0.718 77 K HN 0.349 nan 8.250 nan 0.000 0.442 78 L N 0.375 121.597 121.223 -0.002 0.000 2.046 78 L HA -0.187 4.154 4.340 0.001 0.000 0.208 78 L C 2.551 179.420 176.870 -0.002 0.000 1.077 78 L CA 1.097 55.935 54.840 -0.002 0.000 0.747 78 L CB -0.514 41.544 42.059 -0.002 0.000 0.896 78 L HN 0.212 nan 8.230 nan 0.000 0.432 79 A N 0.306 123.125 122.820 -0.003 0.000 1.902 79 A HA -0.278 4.043 4.320 0.001 0.000 0.217 79 A C 2.016 179.599 177.584 -0.003 0.000 1.181 79 A CA 2.230 54.265 52.037 -0.003 0.000 0.623 79 A CB -0.772 18.226 19.000 -0.003 0.000 0.818 79 A HN 0.512 nan 8.150 nan 0.000 0.443 80 N N -0.626 118.072 118.700 -0.003 0.000 2.120 80 N HA -0.160 4.580 4.740 0.001 0.000 0.188 80 N C 1.767 177.275 175.510 -0.004 0.000 1.024 80 N CA 1.963 55.011 53.050 -0.003 0.000 0.852 80 N CB -0.356 38.129 38.487 -0.003 0.000 1.003 80 N HN 0.508 nan 8.380 nan 0.000 0.424 81 M N 0.224 119.822 119.600 -0.003 0.000 2.159 81 M HA -0.157 4.323 4.480 0.001 0.000 0.263 81 M C 2.014 178.311 176.300 -0.004 0.000 1.063 81 M CA 1.609 56.907 55.300 -0.003 0.000 1.110 81 M CB -0.165 32.433 32.600 -0.003 0.000 1.374 81 M HN 0.309 nan 8.290 nan 0.000 0.411 82 E N 0.015 120.213 120.200 -0.003 0.000 2.077 82 E HA -0.202 4.149 4.350 0.001 0.000 0.193 82 E C 1.763 178.361 176.600 -0.004 0.000 0.989 82 E CA 1.362 57.760 56.400 -0.003 0.000 0.800 82 E CB -0.114 29.584 29.700 -0.003 0.000 0.746 82 E HN 0.630 nan 8.360 nan 0.000 0.452 83 A N 1.146 123.964 122.820 -0.004 0.000 1.930 83 A HA -0.152 4.169 4.320 0.001 0.000 0.217 83 A C 2.003 179.584 177.584 -0.005 0.000 1.175 83 A CA 1.232 53.266 52.037 -0.005 0.000 0.627 83 A CB -0.346 18.651 19.000 -0.005 0.000 0.815 83 A HN 0.233 nan 8.150 nan 0.000 0.443 84 E N 0.043 120.240 120.200 -0.005 0.000 2.077 84 E HA -0.141 4.210 4.350 0.001 0.000 0.193 84 E C 1.986 178.582 176.600 -0.006 0.000 0.989 84 E CA 1.053 57.450 56.400 -0.005 0.000 0.800 84 E CB -0.353 29.344 29.700 -0.005 0.000 0.746 84 E HN 0.724 nan 8.360 nan 0.000 0.452 85 I N 1.707 122.274 120.570 -0.005 0.000 2.202 85 I HA -0.260 3.910 4.170 0.001 0.000 0.242 85 I C 2.031 178.145 176.117 -0.006 0.000 1.091 85 I CA 0.840 62.137 61.300 -0.005 0.000 1.368 85 I CB -0.277 37.721 38.000 -0.004 0.000 1.058 85 I HN 0.029 nan 8.210 nan 0.000 0.410 86 N N 0.464 119.161 118.700 -0.006 0.000 2.223 86 N HA -0.147 4.594 4.740 0.001 0.000 0.185 86 N C 1.921 177.426 175.510 -0.007 0.000 1.016 86 N CA 2.064 55.110 53.050 -0.006 0.000 0.863 86 N CB -0.517 37.967 38.487 -0.006 0.000 0.983 86 N HN 0.480 nan 8.380 nan 0.000 0.429 87 T N -0.859 113.690 114.554 -0.008 0.000 2.867 87 T HA -0.061 4.290 4.350 0.001 0.000 0.268 87 T C 1.978 176.672 174.700 -0.009 0.000 1.057 87 T CA 0.487 62.582 62.100 -0.009 0.000 1.136 87 T CB -0.375 68.488 68.868 -0.009 0.000 0.874 87 T HN 0.051 nan 8.240 nan 0.000 0.466 88 L N 0.979 122.196 121.223 -0.009 0.000 2.056 88 L HA 0.171 4.512 4.340 0.001 0.000 0.207 88 L C 2.431 179.296 176.870 -0.010 0.000 1.078 88 L CA 1.619 56.454 54.840 -0.009 0.000 0.749 88 L CB -0.602 41.452 42.059 -0.008 0.000 0.901 88 L HN 0.107 nan 8.230 nan 0.000 0.433 89 K N -0.948 119.447 120.400 -0.008 0.000 2.057 89 K HA -0.161 4.160 4.320 0.001 0.000 0.207 89 K C 2.336 178.930 176.600 -0.009 0.000 1.049 89 K CA 1.480 57.762 56.287 -0.008 0.000 0.931 89 K CB -0.386 32.110 32.500 -0.006 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 S N 1.195 116.889 115.700 -0.010 0.000 2.356 90 S HA -0.148 4.323 4.470 0.001 0.000 0.223 90 S C 1.795 176.386 174.600 -0.015 0.000 1.032 90 S CA 1.359 59.552 58.200 -0.013 0.000 1.005 90 S CB 0.013 63.205 63.200 -0.013 0.000 0.867 90 S HN 0.200 nan 8.310 nan 0.000 0.449 91 K N 0.279 120.670 120.400 -0.014 0.000 2.097 91 K HA -0.031 4.290 4.320 0.001 0.000 0.205 91 K C 2.084 178.674 176.600 -0.015 0.000 1.050 91 K CA 1.070 57.348 56.287 -0.015 0.000 0.938 91 K CB -0.387 32.105 32.500 -0.014 0.000 0.718 91 K HN 0.334 nan 8.250 nan 0.000 0.442 92 L N 1.965 123.180 121.223 -0.014 0.000 2.056 92 L HA -0.162 4.179 4.340 0.001 0.000 0.207 92 L C 2.259 179.120 176.870 -0.014 0.000 1.078 92 L CA 1.897 56.727 54.840 -0.016 0.000 0.749 92 L CB -0.488 41.562 42.059 -0.015 0.000 0.901 92 L HN 0.075 nan 8.230 nan 0.000 0.433 93 E N -0.412 119.781 120.200 -0.012 0.000 2.077 93 E HA -0.254 4.097 4.350 0.001 0.000 0.193 93 E C 2.078 178.670 176.600 -0.014 0.000 0.989 93 E CA 1.622 58.016 56.400 -0.010 0.000 0.800 93 E CB -0.589 29.105 29.700 -0.010 0.000 0.746 93 E HN 0.420 nan 8.360 nan 0.000 0.452 94 L N 0.236 121.448 121.223 -0.019 0.000 2.046 94 L HA -0.123 4.218 4.340 0.001 0.000 0.208 94 L C 2.263 179.122 176.870 -0.017 0.000 1.077 94 L CA 2.127 56.952 54.840 -0.026 0.000 0.747 94 L CB -0.873 41.169 42.059 -0.028 0.000 0.896 94 L HN 0.180 nan 8.230 nan 0.000 0.432 95 T N -0.627 113.921 114.554 -0.011 0.000 2.708 95 T HA -0.174 4.177 4.350 0.001 0.000 0.266 95 T C 1.674 176.386 174.700 0.019 0.000 1.037 95 T CA 1.926 64.026 62.100 0.000 0.000 1.146 95 T CB -0.443 68.417 68.868 -0.013 0.000 0.865 95 T HN 0.488 nan 8.240 nan 0.000 0.435 96 N N 0.391 119.094 118.700 0.005 0.000 2.120 96 N HA -0.078 4.662 4.740 0.001 0.000 0.188 96 N C 1.991 177.520 175.510 0.032 0.000 1.024 96 N CA 0.875 53.938 53.050 0.021 0.000 0.852 96 N CB -0.047 38.444 38.487 0.007 0.000 1.003 96 N HN 0.311 nan 8.380 nan 0.000 0.424 97 K N 0.829 121.229 120.400 0.001 0.000 2.026 97 K HA -0.121 4.200 4.320 0.001 0.000 0.208 97 K C 2.009 178.598 176.600 -0.019 0.000 1.048 97 K CA 0.836 57.107 56.287 -0.026 0.000 0.929 97 K CB -0.097 32.377 32.500 -0.042 0.000 0.713 97 K HN 0.044 nan 8.250 nan 0.000 0.439 98 L N 0.786 122.009 121.223 0.000 0.000 2.093 98 L HA -0.162 4.178 4.340 0.001 0.000 0.208 98 L C 2.199 179.115 176.870 0.076 0.000 1.085 98 L CA 2.093 56.954 54.840 0.035 0.000 0.755 98 L CB -0.821 41.250 42.059 0.020 0.000 0.904 98 L HN 0.324 nan 8.230 nan 0.000 0.435 99 H N -0.374 118.677 119.070 -0.032 0.000 2.321 99 H HA -0.074 4.483 4.556 0.001 0.000 0.300 99 H C 2.068 177.307 175.328 -0.148 0.000 1.087 99 H CA 1.940 57.954 56.048 -0.058 0.000 1.319 99 H CB -0.158 29.568 29.762 -0.060 0.000 1.379 99 H HN 0.398 nan 8.280 nan 0.000 0.501 100 A N 0.237 122.878 122.820 -0.297 0.000 1.883 100 A HA -0.175 4.146 4.320 0.001 0.000 0.217 100 A C 2.387 179.631 177.584 -0.567 0.000 1.186 100 A CA 1.566 53.141 52.037 -0.771 0.000 0.624 100 A CB -1.366 17.194 19.000 -0.733 0.000 0.822 100 A HN 0.582 nan 8.150 nan 0.000 0.444 101 F N 2.089 121.806 119.950 -0.388 0.000 2.095 101 F HA -0.240 4.288 4.527 0.000 0.000 0.298 101 F C 2.788 178.449 175.800 -0.231 0.000 1.104 101 F CA 2.215 60.059 58.000 -0.259 0.000 1.232 101 F CB -0.457 38.445 39.000 -0.162 0.000 0.987 101 F HN 0.321 nan 8.300 nan 0.000 0.475 102 S N -0.437 115.158 115.700 -0.174 0.000 2.447 102 S HA -0.164 4.307 4.470 0.001 0.000 0.233 102 S C 1.750 176.177 174.600 -0.289 0.000 1.006 102 S CA 1.095 59.156 58.200 -0.233 0.000 0.957 102 S CB -0.510 62.631 63.200 -0.098 0.000 0.773 102 S HN 0.353 nan 8.310 nan 0.000 0.507 103 M N 0.859 120.238 119.600 -0.369 0.000 2.561 103 M HA 0.271 4.752 4.480 0.001 0.000 0.238 103 M C 1.650 177.849 176.300 -0.168 0.000 1.131 103 M CA 0.720 55.866 55.300 -0.256 0.000 1.046 103 M CB -0.888 31.550 32.600 -0.269 0.000 1.532 103 M HN 0.675 nan 8.290 nan 0.000 0.497 104 G N 1.206 109.842 108.800 -0.274 0.000 2.144 104 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 104 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 104 G C 0.251 175.056 174.900 -0.159 0.000 0.988 104 G CA 0.022 45.000 45.100 -0.204 0.000 0.659 104 G HN 0.450 nan 8.290 nan 0.000 0.522 105 K N 1.073 121.308 120.400 -0.274 0.000 2.436 105 K HA 0.242 4.562 4.320 0.001 0.000 0.282 105 K C 0.371 176.921 176.600 -0.085 0.000 1.044 105 K CA -0.068 56.099 56.287 -0.200 0.000 1.028 105 K CB 0.257 32.454 32.500 -0.506 0.000 0.919 105 K HN 0.020 nan 8.250 nan 0.000 0.474 106 K N 2.201 122.595 120.400 -0.010 0.000 2.144 106 K HA 0.117 4.437 4.320 0.001 0.000 0.270 106 K C -0.189 176.428 176.600 0.029 0.000 1.005 106 K CA -0.346 55.949 56.287 0.014 0.000 0.932 106 K CB 1.352 33.868 32.500 0.026 0.000 1.021 106 K HN 0.549 nan 8.250 nan 0.000 0.462 107 S N 0.596 116.320 115.700 0.040 0.000 2.575 107 S HA 0.137 4.608 4.470 0.001 0.000 0.295 107 S C 1.235 175.852 174.600 0.028 0.000 1.267 107 S CA 0.873 59.094 58.200 0.035 0.000 1.074 107 S CB -0.096 63.124 63.200 0.034 0.000 0.829 107 S HN 0.818 nan 8.310 nan 0.000 0.497 108 G N 2.397 111.213 108.800 0.027 0.000 2.166 108 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 108 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 108 G C -0.141 174.775 174.900 0.026 0.000 0.986 108 G CA 0.251 45.365 45.100 0.024 0.000 0.683 108 G HN 0.530 nan 8.290 nan 0.000 0.527 109 K N 0.379 120.799 120.400 0.034 0.000 2.318 109 K HA 0.435 4.756 4.320 0.001 0.000 0.249 109 K C 0.582 177.205 176.600 0.038 0.000 0.942 109 K CA -0.787 55.517 56.287 0.029 0.000 0.808 109 K CB 1.920 34.441 32.500 0.036 0.000 1.189 109 K HN 0.551 nan 8.250 nan 0.000 0.428 110 K N 0.856 121.242 120.400 -0.023 0.000 2.180 110 K HA 0.399 4.720 4.320 0.001 0.000 0.251 110 K C -0.132 176.350 176.600 -0.197 0.000 1.014 110 K CA -0.345 55.890 56.287 -0.087 0.000 0.913 110 K CB 0.221 32.590 32.500 -0.219 0.000 1.008 110 K HN 0.425 nan 8.250 nan 0.000 0.490 111 F N -1.339 118.351 119.950 -0.433 0.000 2.631 111 F HA 0.710 5.237 4.527 0.001 0.000 0.328 111 F C -1.362 174.052 175.800 -0.644 0.000 1.067 111 F CA -1.745 55.956 58.000 -0.499 0.000 0.969 111 F CB 0.881 39.794 39.000 -0.144 0.000 1.332 111 F HN 0.331 nan 8.300 nan 0.000 0.490 112 F N 0.593 120.648 119.950 0.174 0.000 2.546 112 F HA 0.805 5.333 4.527 0.002 0.000 0.320 112 F C -0.637 175.264 175.800 0.169 0.000 1.076 112 F CA -1.274 56.765 58.000 0.065 0.000 0.928 112 F CB 2.167 41.190 39.000 0.040 0.000 1.189 112 F HN 0.431 nan 8.300 nan 0.000 0.465 113 V N 0.595 120.702 119.914 0.320 0.000 2.971 113 V HA 0.784 4.905 4.120 0.001 0.000 0.309 113 V C -0.681 175.497 176.094 0.142 0.000 1.130 113 V CA -0.667 61.784 62.300 0.252 0.000 0.964 113 V CB 2.307 34.323 31.823 0.321 0.000 1.029 113 V HN 0.867 nan 8.190 nan 0.000 0.427 114 T N 1.010 115.573 114.554 0.016 0.000 2.894 114 T HA 0.381 4.732 4.350 0.001 0.000 0.309 114 T C -0.075 174.501 174.700 -0.207 0.000 1.208 114 T CA -0.290 61.747 62.100 -0.104 0.000 1.016 114 T CB 1.626 70.364 68.868 -0.217 0.000 1.192 114 T HN 0.891 nan 8.240 nan 0.000 0.491 115 N N 1.813 120.435 118.700 -0.131 0.000 2.205 115 N HA 0.085 4.826 4.740 0.001 0.000 0.201 115 N C 0.365 175.875 175.510 0.000 0.000 1.128 115 N CA 0.042 53.060 53.050 -0.053 0.000 0.867 115 N CB -0.352 38.153 38.487 0.029 0.000 0.996 115 N HN 0.806 nan 8.380 nan 0.000 0.503 116 H N -1.087 118.022 119.070 0.065 0.000 3.080 116 H HA -0.170 4.387 4.556 0.002 0.000 0.254 116 H C -0.522 174.834 175.328 0.048 0.000 1.179 116 H CA 1.188 57.268 56.048 0.053 0.000 1.144 116 H CB -1.681 28.107 29.762 0.044 0.000 1.261 116 H HN 0.649 nan 8.280 nan 0.000 0.333 117 E N 1.111 121.380 120.200 0.115 0.000 2.283 117 E HA 0.370 4.721 4.350 0.001 0.000 0.278 117 E C 0.000 176.651 176.600 0.085 0.000 1.027 117 E CA -0.552 55.901 56.400 0.089 0.000 0.843 117 E CB 0.883 30.622 29.700 0.066 0.000 1.062 117 E HN 0.227 nan 8.360 nan 0.000 0.401 118 R N 4.489 125.030 120.500 0.068 0.000 2.346 118 R HA 0.487 4.828 4.340 0.001 0.000 0.311 118 R C -0.172 176.161 176.300 0.056 0.000 0.983 118 R CA -0.285 55.851 56.100 0.060 0.000 0.880 118 R CB 1.216 31.524 30.300 0.013 0.000 1.100 118 R HN 0.574 nan 8.270 nan 0.000 0.453 119 M N 0.215 119.879 119.600 0.106 0.000 2.682 119 M HA 0.558 5.039 4.480 0.001 0.000 0.272 119 M C -2.969 173.466 176.300 0.224 0.000 1.232 119 M CA -2.592 52.773 55.300 0.108 0.000 0.849 119 M CB 2.317 34.964 32.600 0.078 0.000 1.695 119 M HN 0.142 nan 8.290 nan 0.000 0.481 120 P HA 0.124 nan 4.420 nan 0.000 0.270 120 P C 0.010 177.378 177.300 0.114 0.000 1.223 120 P CA -0.234 62.995 63.100 0.215 0.000 0.785 120 P CB 0.308 32.059 31.700 0.085 0.000 0.923 121 F N 2.186 121.923 119.950 -0.355 0.000 2.120 121 F HA -0.268 4.259 4.527 0.001 0.000 0.300 121 F C 2.213 177.826 175.800 -0.312 0.000 1.095 121 F CA 2.574 60.124 58.000 -0.749 0.000 1.249 121 F CB -0.907 37.457 39.000 -1.059 0.000 0.995 121 F HN 0.301 nan 8.300 nan 0.000 0.480 122 S N -0.271 115.290 115.700 -0.231 0.000 2.399 122 S HA -0.195 4.276 4.470 0.001 0.000 0.231 122 S C 2.010 176.466 174.600 -0.240 0.000 1.022 122 S CA 1.018 59.068 58.200 -0.250 0.000 0.983 122 S CB -0.531 62.617 63.200 -0.086 0.000 0.803 122 S HN 0.337 nan 8.310 nan 0.000 0.480 123 K N 1.083 121.389 120.400 -0.157 0.000 2.103 123 K HA 0.140 4.461 4.320 0.001 0.000 0.204 123 K C 2.252 178.773 176.600 -0.132 0.000 1.052 123 K CA 0.985 57.210 56.287 -0.104 0.000 0.945 123 K CB -0.858 31.621 32.500 -0.036 0.000 0.722 123 K HN 0.403 nan 8.250 nan 0.000 0.443 124 V N 1.793 121.597 119.914 -0.183 0.000 2.307 124 V HA -0.218 3.903 4.120 0.001 0.000 0.245 124 V C 2.319 178.252 176.094 -0.268 0.000 1.045 124 V CA 1.596 63.795 62.300 -0.168 0.000 1.024 124 V CB -0.392 31.360 31.823 -0.117 0.000 0.651 124 V HN 0.295 nan 8.190 nan 0.000 0.449 125 K N 0.324 120.436 120.400 -0.481 0.000 2.009 125 K HA -0.198 4.122 4.320 0.001 0.000 0.210 125 K C 2.344 178.806 176.600 -0.231 0.000 1.049 125 K CA 1.685 57.717 56.287 -0.424 0.000 0.929 125 K CB -0.491 31.681 32.500 -0.547 0.000 0.714 125 K HN 0.471 nan 8.250 nan 0.000 0.440 126 A N 1.595 124.300 122.820 -0.192 0.000 1.902 126 A HA -0.168 4.153 4.320 0.001 0.000 0.217 126 A C 2.140 179.676 177.584 -0.080 0.000 1.181 126 A CA 1.246 53.215 52.037 -0.114 0.000 0.623 126 A CB -0.646 18.298 19.000 -0.092 0.000 0.818 126 A HN 0.324 nan 8.150 nan 0.000 0.443 127 L N -0.509 120.668 121.223 -0.077 0.000 1.994 127 L HA -0.235 4.106 4.340 0.001 0.000 0.208 127 L C 2.577 179.431 176.870 -0.028 0.000 1.071 127 L CA 2.150 56.968 54.840 -0.037 0.000 0.745 127 L CB -0.446 41.599 42.059 -0.024 0.000 0.892 127 L HN 0.493 nan 8.230 nan 0.000 0.431 128 c N -0.986 117.575 118.600 -0.064 0.000 2.425 128 c HA -0.160 4.410 4.570 0.001 0.000 0.277 128 c C 3.261 177.308 174.090 -0.071 0.000 1.280 128 c CA 1.208 57.488 56.329 -0.082 0.000 1.744 128 c CB -0.925 41.488 42.510 -0.161 0.000 1.989 128 c HN 0.711 nan 8.230 nan 0.000 0.491 129 S N 0.298 115.951 115.700 -0.078 0.000 2.370 129 S HA -0.236 4.235 4.470 0.001 0.000 0.226 129 S C 1.947 176.538 174.600 -0.015 0.000 1.033 129 S CA 1.971 60.138 58.200 -0.056 0.000 1.011 129 S CB -0.426 62.735 63.200 -0.065 0.000 0.852 129 S HN 0.764 nan 8.310 nan 0.000 0.457 130 E N 0.067 120.262 120.200 -0.008 0.000 2.204 130 E HA -0.065 4.286 4.350 0.001 0.000 0.195 130 E C 1.573 178.198 176.600 0.041 0.000 0.990 130 E CA 0.901 57.307 56.400 0.010 0.000 0.821 130 E CB -0.121 29.581 29.700 0.004 0.000 0.750 130 E HN 0.568 nan 8.360 nan 0.000 0.477 131 L N 0.092 121.363 121.223 0.080 0.000 2.591 131 L HA 0.161 4.502 4.340 0.001 0.000 0.228 131 L C 0.432 177.445 176.870 0.239 0.000 1.133 131 L CA -0.063 54.875 54.840 0.164 0.000 0.880 131 L CB 0.107 42.333 42.059 0.278 0.000 1.033 131 L HN 0.104 nan 8.230 nan 0.000 0.450 132 R N -0.440 120.141 120.500 0.136 0.000 3.762 132 R HA -0.113 4.228 4.340 0.001 0.000 0.328 132 R C 0.238 176.603 176.300 0.109 0.000 1.164 132 R CA 0.704 56.874 56.100 0.118 0.000 0.861 132 R CB -2.340 28.040 30.300 0.132 0.000 1.408 132 R HN 0.506 nan 8.270 nan 0.000 0.502 133 G N -0.872 107.897 108.800 -0.052 0.000 3.262 133 G HA2 0.762 4.723 3.960 0.001 0.000 0.229 133 G HA3 0.762 4.723 3.960 0.001 0.000 0.229 133 G C -0.277 174.424 174.900 -0.332 0.000 1.280 133 G CA 0.451 45.275 45.100 -0.460 0.000 0.951 133 G HN 0.278 nan 8.290 nan 0.000 0.589 134 T N -3.582 110.731 114.554 -0.401 0.000 2.792 134 T HA 0.536 4.887 4.350 0.001 0.000 0.303 134 T C -0.566 174.014 174.700 -0.199 0.000 1.310 134 T CA -0.538 61.428 62.100 -0.224 0.000 1.007 134 T CB 1.130 69.916 68.868 -0.137 0.000 1.335 134 T HN 0.729 nan 8.240 nan 0.000 0.504 135 V N 1.932 121.779 119.914 -0.111 0.000 2.694 135 V HA 0.439 4.560 4.120 0.001 0.000 0.306 135 V C 1.516 177.614 176.094 0.006 0.000 1.054 135 V CA 0.018 62.295 62.300 -0.038 0.000 1.161 135 V CB -0.182 31.664 31.823 0.038 0.000 0.916 135 V HN 1.276 nan 8.190 nan 0.000 0.490 136 A N 6.667 129.507 122.820 0.033 0.000 2.567 136 A HA 0.366 4.687 4.320 0.001 0.000 0.240 136 A C -0.153 177.467 177.584 0.060 0.000 1.053 136 A CA 0.306 52.399 52.037 0.093 0.000 0.755 136 A CB -0.378 18.653 19.000 0.052 0.000 0.978 136 A HN 0.747 nan 8.150 nan 0.000 0.507 137 I N 4.721 125.361 120.570 0.117 0.000 2.439 137 I HA 0.273 4.443 4.170 0.001 0.000 0.283 137 I C -2.487 173.713 176.117 0.137 0.000 1.023 137 I CA -2.089 59.273 61.300 0.103 0.000 1.100 137 I CB 2.450 40.503 38.000 0.088 0.000 1.238 137 I HN 0.371 nan 8.210 nan 0.000 0.445 138 P HA 0.255 nan 4.420 nan 0.000 0.280 138 P C 0.073 177.556 177.300 0.305 0.000 1.300 138 P CA -0.479 62.752 63.100 0.219 0.000 0.785 138 P CB 0.624 32.551 31.700 0.378 0.000 0.874 139 R N 2.360 122.929 120.500 0.115 0.000 2.300 139 R HA 0.169 4.510 4.340 0.001 0.000 0.199 139 R C 0.250 176.453 176.300 -0.162 0.000 0.920 139 R CA 0.379 56.520 56.100 0.068 0.000 1.046 139 R CB -0.379 29.914 30.300 -0.012 0.000 0.984 139 R HN 0.633 nan 8.270 nan 0.000 0.493 140 N N -3.055 115.330 118.700 -0.524 0.000 3.261 140 N HA 0.158 4.899 4.740 0.001 0.000 0.248 140 N C 0.087 174.986 175.510 -1.019 0.000 1.498 140 N CA -0.077 52.357 53.050 -1.026 0.000 0.884 140 N CB 0.149 38.389 38.487 -0.411 0.000 1.428 140 N HN -0.216 nan 8.380 nan 0.000 0.517 141 A N -0.119 122.236 122.820 -0.775 0.000 1.908 141 A HA -0.236 4.085 4.320 0.001 0.000 0.218 141 A C 1.791 179.287 177.584 -0.146 0.000 1.181 141 A CA 2.212 54.075 52.037 -0.291 0.000 0.627 141 A CB -1.163 17.767 19.000 -0.116 0.000 0.818 141 A HN 0.863 nan 8.150 nan 0.000 0.445 142 E N 0.031 120.154 120.200 -0.130 0.000 2.058 142 E HA -0.260 4.091 4.350 0.001 0.000 0.194 142 E C 1.841 178.434 176.600 -0.013 0.000 0.997 142 E CA 1.595 57.967 56.400 -0.048 0.000 0.801 142 E CB -0.247 29.436 29.700 -0.028 0.000 0.746 142 E HN 0.751 nan 8.360 nan 0.000 0.450 143 E N -0.012 120.178 120.200 -0.017 0.000 2.150 143 E HA -0.177 4.174 4.350 0.001 0.000 0.193 143 E C 1.936 178.493 176.600 -0.073 0.000 0.985 143 E CA 0.952 57.385 56.400 0.054 0.000 0.814 143 E CB -0.151 29.630 29.700 0.134 0.000 0.752 143 E HN 0.266 nan 8.360 nan 0.000 0.466 144 N N 1.167 119.848 118.700 -0.033 0.000 2.142 144 N HA -0.188 4.552 4.740 0.001 0.000 0.186 144 N C 1.710 177.210 175.510 -0.015 0.000 1.023 144 N CA 1.244 54.320 53.050 0.043 0.000 0.852 144 N CB 0.079 38.683 38.487 0.195 0.000 0.998 144 N HN -0.125 nan 8.380 nan 0.000 0.424 145 K N 0.399 120.790 120.400 -0.014 0.000 2.057 145 K HA 0.101 4.422 4.320 0.001 0.000 0.206 145 K C 1.720 178.302 176.600 -0.030 0.000 1.050 145 K CA 1.315 57.595 56.287 -0.012 0.000 0.935 145 K CB -0.636 31.863 32.500 -0.002 0.000 0.715 145 K HN 0.232 nan 8.250 nan 0.000 0.439 146 A N 0.579 123.379 122.820 -0.034 0.000 1.902 146 A HA -0.109 4.212 4.320 0.001 0.000 0.217 146 A C 2.230 179.723 177.584 -0.151 0.000 1.181 146 A CA 1.689 53.721 52.037 -0.007 0.000 0.623 146 A CB -0.640 18.454 19.000 0.157 0.000 0.818 146 A HN 0.345 nan 8.150 nan 0.000 0.443 147 I N 0.228 120.564 120.570 -0.390 0.000 2.202 147 I HA -0.323 3.848 4.170 0.001 0.000 0.242 147 I C 2.877 178.886 176.117 -0.180 0.000 1.091 147 I CA 1.726 62.746 61.300 -0.467 0.000 1.368 147 I CB -0.453 37.213 38.000 -0.556 0.000 1.058 147 I HN 0.636 nan 8.210 nan 0.000 0.410 148 Q N 0.731 120.469 119.800 -0.103 0.000 2.224 148 Q HA -0.238 4.103 4.340 0.001 0.000 0.203 148 Q C 1.807 177.801 176.000 -0.010 0.000 0.970 148 Q CA 1.407 57.187 55.803 -0.038 0.000 0.865 148 Q CB -0.271 28.460 28.738 -0.011 0.000 0.922 148 Q HN 0.381 nan 8.270 nan 0.000 0.445 149 E N 0.816 121.010 120.200 -0.010 0.000 2.047 149 E HA -0.112 4.239 4.350 0.001 0.000 0.191 149 E C 1.929 178.559 176.600 0.049 0.000 0.987 149 E CA 1.424 57.837 56.400 0.022 0.000 0.799 149 E CB 0.038 29.755 29.700 0.028 0.000 0.752 149 E HN 0.248 nan 8.360 nan 0.000 0.449 150 V N 0.276 120.218 119.914 0.047 0.000 2.407 150 V HA -0.151 3.970 4.120 0.001 0.000 0.245 150 V C 2.140 178.292 176.094 0.098 0.000 1.041 150 V CA 1.609 63.960 62.300 0.085 0.000 1.040 150 V CB -0.576 31.310 31.823 0.104 0.000 0.671 150 V HN 0.369 nan 8.190 nan 0.000 0.455 151 A N -1.078 121.775 122.820 0.055 0.000 1.872 151 A HA -0.168 4.153 4.320 0.001 0.000 0.214 151 A C 1.735 179.398 177.584 0.132 0.000 1.187 151 A CA 1.794 53.879 52.037 0.079 0.000 0.614 151 A CB -0.268 18.744 19.000 0.019 0.000 0.826 151 A HN 0.537 nan 8.150 nan 0.000 0.442 152 K N -2.274 118.174 120.400 0.080 0.000 3.529 152 K HA -0.186 4.135 4.320 0.001 0.000 0.313 152 K C 0.344 176.973 176.600 0.047 0.000 1.316 152 K CA 1.377 57.701 56.287 0.062 0.000 0.988 152 K CB -1.943 30.599 32.500 0.070 0.000 1.252 152 K HN 0.619 nan 8.250 nan 0.000 0.438 153 T N -1.578 113.009 114.554 0.054 0.000 2.731 153 T HA 0.320 4.671 4.350 0.001 0.000 0.300 153 T C -1.387 173.327 174.700 0.024 0.000 1.283 153 T CA 0.008 62.134 62.100 0.043 0.000 1.005 153 T CB 1.996 70.899 68.868 0.059 0.000 1.420 153 T HN 0.084 nan 8.240 nan 0.000 0.503 154 S N 0.678 116.386 115.700 0.013 0.000 2.525 154 S HA 0.554 5.025 4.470 0.001 0.000 0.285 154 S C -0.219 174.317 174.600 -0.108 0.000 1.283 154 S CA 0.153 58.307 58.200 -0.075 0.000 1.072 154 S CB -0.785 62.332 63.200 -0.139 0.000 0.867 154 S HN 0.961 nan 8.310 nan 0.000 0.492 155 A N 4.529 127.240 122.820 -0.181 0.000 2.498 155 A HA 0.763 5.083 4.320 0.001 0.000 0.298 155 A C -1.010 176.481 177.584 -0.154 0.000 1.075 155 A CA -0.722 51.246 52.037 -0.115 0.000 0.714 155 A CB 0.623 19.611 19.000 -0.019 0.000 1.299 155 A HN 0.665 nan 8.150 nan 0.000 0.407 156 F N 0.586 120.565 119.950 0.048 0.000 2.450 156 F HA 0.493 5.020 4.527 0.001 0.000 0.339 156 F C 0.551 176.347 175.800 -0.007 0.000 1.146 156 F CA 0.219 58.264 58.000 0.075 0.000 1.267 156 F CB 0.685 39.872 39.000 0.311 0.000 1.178 156 F HN 0.352 nan 8.300 nan 0.000 0.585 157 L N 0.984 122.303 121.223 0.160 0.000 2.322 157 L HA 0.502 4.843 4.340 0.001 0.000 0.269 157 L C 0.846 177.788 176.870 0.120 0.000 1.012 157 L CA -1.020 53.801 54.840 -0.032 0.000 0.815 157 L CB 1.586 43.398 42.059 -0.411 0.000 1.295 157 L HN 0.705 nan 8.230 nan 0.000 0.438 158 G N 2.416 111.291 108.800 0.125 0.000 3.455 158 G HA2 0.445 4.406 3.960 0.001 0.000 0.250 158 G HA3 0.445 4.406 3.960 0.001 0.000 0.250 158 G C -0.174 174.842 174.900 0.193 0.000 1.071 158 G CA 0.091 45.326 45.100 0.226 0.000 1.812 158 G HN 0.333 nan 8.290 nan 0.000 0.643 159 I N 0.815 121.426 120.570 0.068 0.000 2.569 159 I HA 0.505 4.676 4.170 0.001 0.000 0.290 159 I C -0.129 176.016 176.117 0.047 0.000 1.088 159 I CA -0.694 60.634 61.300 0.047 0.000 1.047 159 I CB 2.711 40.672 38.000 -0.066 0.000 1.237 159 I HN 0.202 nan 8.210 nan 0.000 0.421 160 T N 0.055 114.678 114.554 0.115 0.000 2.816 160 T HA 0.405 4.756 4.350 0.001 0.000 0.299 160 T C -1.077 173.566 174.700 -0.094 0.000 1.230 160 T CA -0.670 61.464 62.100 0.056 0.000 1.007 160 T CB 2.162 70.941 68.868 -0.148 0.000 1.289 160 T HN 0.654 nan 8.240 nan 0.000 0.508 161 D N -0.802 119.353 120.400 -0.408 0.000 2.788 161 D HA 0.200 4.841 4.640 0.001 0.000 0.289 161 D C 0.616 176.729 176.300 -0.310 0.000 1.340 161 D CA -0.415 53.210 54.000 -0.624 0.000 0.831 161 D CB 0.189 40.168 40.800 -1.367 0.000 1.103 161 D HN 0.743 nan 8.370 nan 0.000 0.476 162 E N -0.017 120.075 120.200 -0.180 0.000 2.106 162 E HA -0.095 4.256 4.350 0.001 0.000 0.192 162 E C 1.885 178.438 176.600 -0.079 0.000 0.984 162 E CA 0.930 57.269 56.400 -0.102 0.000 0.806 162 E CB 0.384 30.051 29.700 -0.054 0.000 0.750 162 E HN 0.127 nan 8.360 nan 0.000 0.458 163 V N 0.432 120.300 119.914 -0.076 0.000 2.358 163 V HA -0.109 4.011 4.120 0.001 0.000 0.246 163 V C 0.907 176.964 176.094 -0.062 0.000 1.047 163 V CA 1.354 63.623 62.300 -0.051 0.000 1.035 163 V CB 0.004 31.807 31.823 -0.034 0.000 0.658 163 V HN 0.142 nan 8.190 nan 0.000 0.452 164 T N 0.219 114.715 114.554 -0.098 0.000 3.066 164 T HA 0.285 4.636 4.350 0.001 0.000 0.318 164 T C -0.690 173.922 174.700 -0.148 0.000 0.979 164 T CA -0.464 61.579 62.100 -0.094 0.000 1.025 164 T CB 1.659 70.485 68.868 -0.069 0.000 1.002 164 T HN 0.297 nan 8.240 nan 0.000 0.453 165 E N 1.834 121.961 120.200 -0.122 0.000 2.608 165 E HA 0.289 4.640 4.350 0.001 0.000 0.259 165 E C 1.458 177.970 176.600 -0.148 0.000 0.951 165 E CA 1.933 58.249 56.400 -0.140 0.000 0.945 165 E CB -0.317 29.347 29.700 -0.060 0.000 0.916 165 E HN 0.921 nan 8.360 nan 0.000 0.477 166 G N 4.007 112.675 108.800 -0.220 0.000 2.299 166 G HA2 -0.249 3.712 3.960 0.001 0.000 0.237 166 G HA3 -0.249 3.712 3.960 0.001 0.000 0.237 166 G C -0.247 174.596 174.900 -0.095 0.000 1.027 166 G CA 0.323 45.352 45.100 -0.119 0.000 0.619 166 G HN 0.536 nan 8.290 nan 0.000 0.513 167 Q N 0.608 120.302 119.800 -0.176 0.000 2.394 167 Q HA 0.636 4.977 4.340 0.001 0.000 0.259 167 Q C -0.462 175.451 176.000 -0.144 0.000 1.021 167 Q CA -0.500 55.271 55.803 -0.054 0.000 0.805 167 Q CB 0.756 29.477 28.738 -0.028 0.000 1.226 167 Q HN 0.314 nan 8.270 nan 0.000 0.476 168 F N 2.107 122.070 119.950 0.022 0.000 2.418 168 F HA 0.424 4.952 4.527 0.001 0.000 0.341 168 F C 0.837 176.588 175.800 -0.083 0.000 1.120 168 F CA 0.141 58.143 58.000 0.005 0.000 1.232 168 F CB 0.699 39.758 39.000 0.099 0.000 1.175 168 F HN 0.281 nan 8.300 nan 0.000 0.569 169 M N 1.406 121.021 119.600 0.025 0.000 2.575 169 M HA 0.343 4.824 4.480 0.001 0.000 0.284 169 M C -1.465 174.768 176.300 -0.112 0.000 1.253 169 M CA -0.981 54.259 55.300 -0.099 0.000 0.861 169 M CB 2.308 34.900 32.600 -0.013 0.000 1.733 169 M HN 0.309 nan 8.290 nan 0.000 0.462 170 Y N 0.133 120.504 120.300 0.119 0.000 2.336 170 Y HA 0.141 4.692 4.550 0.003 0.000 0.331 170 Y C 1.513 177.465 175.900 0.087 0.000 1.211 170 Y CA -0.409 57.751 58.100 0.100 0.000 1.346 170 Y CB 0.332 38.844 38.460 0.087 0.000 1.271 170 Y HN 0.512 nan 8.280 nan 0.000 0.538 171 V N -1.315 118.749 119.914 0.251 0.000 2.720 171 V HA -0.208 3.913 4.120 0.001 0.000 0.256 171 V C 1.199 177.372 176.094 0.133 0.000 1.082 171 V CA 2.091 64.499 62.300 0.180 0.000 1.101 171 V CB -1.490 30.447 31.823 0.190 0.000 0.693 171 V HN 0.937 nan 8.190 nan 0.000 0.479 172 T N -2.108 112.534 114.554 0.148 0.000 3.144 172 T HA 0.554 4.905 4.350 0.001 0.000 0.249 172 T C 0.934 175.700 174.700 0.111 0.000 1.089 172 T CA 0.410 62.566 62.100 0.093 0.000 0.989 172 T CB -0.366 68.531 68.868 0.048 0.000 0.992 172 T HN 1.799 nan 8.240 nan 0.000 0.540 173 G N -0.525 108.370 108.800 0.159 0.000 2.650 173 G HA2 0.451 4.412 3.960 0.001 0.000 0.686 173 G HA3 0.451 4.412 3.960 0.001 0.000 0.686 173 G C -0.027 175.011 174.900 0.231 0.000 1.205 173 G CA -0.575 44.614 45.100 0.148 0.000 0.781 173 G HN 1.861 nan 8.290 nan 0.000 0.648 174 G N 0.107 109.020 108.800 0.189 0.000 2.697 174 G HA2 0.331 4.292 3.960 0.001 0.000 0.686 174 G HA3 0.331 4.292 3.960 0.001 0.000 0.686 174 G C -0.180 174.830 174.900 0.183 0.000 1.179 174 G CA 0.105 45.345 45.100 0.234 0.000 0.765 174 G HN 1.170 nan 8.290 nan 0.000 0.649 175 R N 0.089 120.665 120.500 0.128 0.000 2.543 175 R HA 0.411 4.752 4.340 0.001 0.000 0.277 175 R C 0.804 177.082 176.300 -0.037 0.000 1.074 175 R CA -0.719 55.404 56.100 0.038 0.000 1.076 175 R CB 0.918 31.260 30.300 0.070 0.000 0.993 175 R HN 0.657 nan 8.270 nan 0.000 0.459 176 L N 2.605 123.708 121.223 -0.200 0.000 2.490 176 L HA -0.012 4.329 4.340 0.001 0.000 0.274 176 L C 0.908 177.819 176.870 0.067 0.000 1.201 176 L CA 1.056 55.730 54.840 -0.278 0.000 0.869 176 L CB 0.978 42.981 42.059 -0.094 0.000 1.123 176 L HN 0.887 nan 8.230 nan 0.000 0.484 177 T N 1.997 116.686 114.554 0.225 0.000 3.556 177 T HA 0.145 4.496 4.350 0.001 0.000 0.204 177 T C 0.342 175.141 174.700 0.165 0.000 0.896 177 T CA 0.078 62.303 62.100 0.208 0.000 1.380 177 T CB -0.810 68.207 68.868 0.248 0.000 1.584 177 T HN 0.398 nan 8.240 nan 0.000 0.411 178 Y N 3.983 124.354 120.300 0.117 0.000 2.712 178 Y HA 0.413 4.965 4.550 0.003 0.000 0.333 178 Y C 0.031 175.850 175.900 -0.135 0.000 1.225 178 Y CA -0.093 58.006 58.100 -0.002 0.000 1.499 178 Y CB 0.242 38.717 38.460 0.026 0.000 1.288 178 Y HN 0.719 nan 8.280 nan 0.000 0.575 179 S N 3.654 118.550 115.700 -1.340 0.000 2.579 179 S HA 0.420 4.891 4.470 0.001 0.000 0.272 179 S C -1.144 172.192 174.600 -2.107 0.000 1.141 179 S CA -1.100 56.001 58.200 -1.831 0.000 0.843 179 S CB 1.800 64.364 63.200 -1.059 0.000 1.122 179 S HN 0.684 nan 8.310 nan 0.000 0.468 180 N N 0.178 117.292 118.700 -2.642 0.000 2.646 180 N HA 0.315 5.056 4.740 0.001 0.000 0.303 180 N C -1.728 173.115 175.510 -1.112 0.000 1.921 180 N CA -0.541 51.547 53.050 -1.604 0.000 0.872 180 N CB 0.078 37.747 38.487 -1.363 0.000 1.327 180 N HN 0.722 nan 8.380 nan 0.000 0.492 181 W N 1.650 122.578 121.300 -0.620 0.000 2.193 181 W HA 0.142 4.803 4.660 0.002 0.000 0.338 181 W C 1.225 177.618 176.519 -0.210 0.000 1.310 181 W CA -0.464 56.705 57.345 -0.294 0.000 1.243 181 W CB 0.629 29.950 29.460 -0.232 0.000 1.165 181 W HN 0.015 nan 8.180 nan 0.000 0.566 182 K N 3.421 123.919 120.400 0.163 0.000 2.258 182 K HA 0.064 4.385 4.320 0.001 0.000 0.264 182 K C 0.426 177.051 176.600 0.043 0.000 1.007 182 K CA -0.638 55.682 56.287 0.055 0.000 0.941 182 K CB 0.512 33.038 32.500 0.045 0.000 0.966 182 K HN 0.386 nan 8.250 nan 0.000 0.480 183 K N 2.385 122.784 120.400 -0.000 0.000 2.524 183 K HA -0.163 4.158 4.320 0.001 0.000 0.279 183 K C -0.659 175.918 176.600 -0.038 0.000 0.993 183 K CA 1.023 57.297 56.287 -0.020 0.000 1.030 183 K CB 0.216 32.699 32.500 -0.028 0.000 0.891 183 K HN 0.762 nan 8.250 nan 0.000 0.488 184 D N 1.233 121.598 120.400 -0.059 0.000 3.077 184 D HA -0.158 4.483 4.640 0.001 0.000 0.212 184 D C -0.724 175.510 176.300 -0.110 0.000 1.125 184 D CA 1.064 55.016 54.000 -0.081 0.000 0.970 184 D CB -0.405 40.350 40.800 -0.074 0.000 1.110 184 D HN 0.538 nan 8.370 nan 0.000 0.419 185 Q N -0.103 119.618 119.800 -0.132 0.000 2.387 185 Q HA 0.521 4.862 4.340 0.001 0.000 0.273 185 Q C -2.282 173.349 176.000 -0.615 0.000 1.089 185 Q CA -1.446 54.224 55.803 -0.221 0.000 0.824 185 Q CB 2.323 31.050 28.738 -0.018 0.000 1.367 185 Q HN 0.069 nan 8.270 nan 0.000 0.443 186 P HA 0.201 nan 4.420 nan 0.000 0.281 186 P C -0.443 176.722 177.300 -0.224 0.000 1.249 186 P CA -0.167 62.583 63.100 -0.582 0.000 0.810 186 P CB 1.062 32.298 31.700 -0.774 0.000 1.008 187 D N -1.048 119.324 120.400 -0.046 0.000 2.525 187 D HA 0.018 4.659 4.640 0.001 0.000 0.231 187 D C 0.110 176.502 176.300 0.153 0.000 1.216 187 D CA -0.204 53.817 54.000 0.036 0.000 0.813 187 D CB -0.940 39.874 40.800 0.024 0.000 1.108 187 D HN 0.277 nan 8.370 nan 0.000 0.524 188 D N 0.258 120.769 120.400 0.185 0.000 2.697 188 D HA -0.242 4.398 4.640 0.001 0.000 0.235 188 D C -0.956 175.544 176.300 0.334 0.000 1.167 188 D CA 0.459 54.596 54.000 0.227 0.000 0.656 188 D CB -1.258 39.656 40.800 0.189 0.000 1.025 188 D HN 0.393 nan 8.370 nan 0.000 0.419 189 W N 0.677 122.054 121.300 0.129 0.000 2.210 189 W HA 0.307 4.968 4.660 0.001 0.000 0.330 189 W C 0.186 176.716 176.519 0.019 0.000 1.334 189 W CA -0.223 57.198 57.345 0.128 0.000 1.227 189 W CB 0.160 29.688 29.460 0.114 0.000 1.178 189 W HN 0.200 nan 8.180 nan 0.000 0.560 190 Y N 2.894 122.850 120.300 -0.574 0.000 2.444 190 Y HA 0.181 4.732 4.550 0.001 0.000 0.249 190 Y C 2.160 177.286 175.900 -1.290 0.000 1.134 190 Y CA 0.765 58.378 58.100 -0.812 0.000 1.261 190 Y CB 0.082 38.294 38.460 -0.414 0.000 1.143 190 Y HN 0.654 nan 8.280 nan 0.000 0.523 191 G N -0.092 107.529 108.800 -1.964 0.000 2.470 191 G HA2 -0.321 3.640 3.960 0.001 0.000 0.220 191 G HA3 -0.321 3.640 3.960 0.001 0.000 0.220 191 G C 1.227 175.249 174.900 -1.464 0.000 1.121 191 G CA 1.302 45.339 45.100 -1.771 0.000 0.766 191 G HN 0.629 nan 8.290 nan 0.000 0.553 192 H N -1.041 117.215 119.070 -1.357 0.000 2.489 192 H HA 0.193 4.750 4.556 0.001 0.000 0.293 192 H C 2.190 177.363 175.328 -0.258 0.000 1.066 192 H CA 0.693 56.455 56.048 -0.476 0.000 1.305 192 H CB -0.662 29.006 29.762 -0.157 0.000 1.386 192 H HN 0.406 nan 8.280 nan 0.000 0.551 193 G N 0.352 108.962 108.800 -0.317 0.000 2.284 193 G HA2 -0.366 3.595 3.960 0.001 0.000 0.261 193 G HA3 -0.366 3.595 3.960 0.001 0.000 0.261 193 G C 1.142 176.082 174.900 0.067 0.000 0.997 193 G CA 0.493 45.533 45.100 -0.101 0.000 0.621 193 G HN 0.494 nan 8.290 nan 0.000 0.534 194 L N 1.099 122.514 121.223 0.320 0.000 2.549 194 L HA 0.335 4.675 4.340 0.001 0.000 0.230 194 L C 1.622 178.561 176.870 0.116 0.000 1.162 194 L CA 0.837 55.766 54.840 0.149 0.000 0.834 194 L CB -0.788 41.265 42.059 -0.011 0.000 0.947 194 L HN 1.370 nan 8.230 nan 0.000 0.452 195 G N -0.822 108.055 108.800 0.129 0.000 3.055 195 G HA2 0.292 4.253 3.960 0.001 0.000 0.686 195 G HA3 0.292 4.253 3.960 0.001 0.000 0.686 195 G C 0.040 174.953 174.900 0.021 0.000 1.087 195 G CA -0.552 44.579 45.100 0.052 0.000 0.779 195 G HN 0.654 nan 8.290 nan 0.000 0.599 196 G N 0.184 108.924 108.800 -0.099 0.000 2.796 196 G HA2 0.487 4.448 3.960 0.001 0.000 0.571 196 G HA3 0.487 4.448 3.960 0.001 0.000 0.571 196 G C 1.226 175.455 174.900 -1.118 0.000 1.370 196 G CA 0.748 45.648 45.100 -0.334 0.000 0.856 196 G HN 2.417 nan 8.290 nan 0.000 0.538 197 G N -1.063 107.100 108.800 -1.061 0.000 3.137 197 G HA2 0.602 4.563 3.960 0.001 0.000 0.163 197 G HA3 0.602 4.563 3.960 0.001 0.000 0.163 197 G C -0.176 174.668 174.900 -0.093 0.000 1.602 197 G CA 0.466 45.058 45.100 -0.847 0.000 1.067 197 G HN 0.896 nan 8.290 nan 0.000 0.568 198 E N -0.112 120.110 120.200 0.038 0.000 2.283 198 E HA 0.294 4.645 4.350 0.001 0.000 0.258 198 E C -1.284 175.387 176.600 0.119 0.000 0.893 198 E CA -0.433 56.047 56.400 0.133 0.000 0.798 198 E CB 2.206 32.056 29.700 0.249 0.000 1.242 198 E HN 0.232 nan 8.360 nan 0.000 0.414 199 D N 0.921 121.359 120.400 0.064 0.000 2.433 199 D HA 0.127 4.768 4.640 0.001 0.000 0.211 199 D C -0.147 176.173 176.300 0.034 0.000 1.114 199 D CA 0.164 54.171 54.000 0.013 0.000 0.837 199 D CB 0.477 41.234 40.800 -0.071 0.000 0.984 199 D HN 0.249 nan 8.370 nan 0.000 0.505 200 c N 0.193 118.828 118.600 0.059 0.000 2.407 200 c HA 0.735 5.306 4.570 0.001 0.000 0.366 200 c C 0.090 174.293 174.090 0.188 0.000 1.213 200 c CA -0.633 55.675 56.329 -0.035 0.000 2.011 200 c CB 2.002 44.408 42.510 -0.173 0.000 2.306 200 c HN -0.089 nan 8.230 nan 0.000 0.527 201 V N 1.254 121.233 119.914 0.109 0.000 2.656 201 V HA 0.552 4.673 4.120 0.001 0.000 0.307 201 V C -0.785 175.288 176.094 -0.035 0.000 1.051 201 V CA -0.461 61.846 62.300 0.011 0.000 0.893 201 V CB 1.750 33.444 31.823 -0.214 0.000 0.999 201 V HN 1.100 nan 8.190 nan 0.000 0.426 202 H N 2.066 120.983 119.070 -0.255 0.000 2.821 202 H HA 0.787 5.344 4.556 0.002 0.000 0.373 202 H C -1.085 173.986 175.328 -0.428 0.000 1.165 202 H CA -0.884 54.892 56.048 -0.453 0.000 1.154 202 H CB 1.758 30.974 29.762 -0.910 0.000 1.765 202 H HN 0.662 nan 8.280 nan 0.000 0.549 203 I N 3.383 123.752 120.570 -0.335 0.000 2.488 203 I HA 0.459 4.629 4.170 0.001 0.000 0.299 203 I C -0.200 175.877 176.117 -0.066 0.000 0.984 203 I CA -1.107 60.068 61.300 -0.209 0.000 1.250 203 I CB 0.991 38.897 38.000 -0.157 0.000 1.389 203 I HN 0.712 nan 8.210 nan 0.000 0.488 204 V N 3.417 123.324 119.914 -0.012 0.000 3.302 204 V HA 0.442 4.563 4.120 0.001 0.000 0.316 204 V C 0.810 176.915 176.094 0.018 0.000 1.111 204 V CA -0.403 61.911 62.300 0.024 0.000 1.029 204 V CB 1.210 33.055 31.823 0.037 0.000 1.170 204 V HN 0.797 nan 8.190 nan 0.000 0.452 205 D N 1.773 122.185 120.400 0.021 0.000 2.133 205 D HA -0.232 4.409 4.640 0.001 0.000 0.192 205 D C 1.729 178.038 176.300 0.015 0.000 1.001 205 D CA 2.376 56.386 54.000 0.017 0.000 0.844 205 D CB -0.329 40.482 40.800 0.018 0.000 0.944 205 D HN 0.893 nan 8.370 nan 0.000 0.447 206 N N 0.243 118.952 118.700 0.015 0.000 2.550 206 N HA -0.067 4.674 4.740 0.001 0.000 0.186 206 N C 1.533 177.051 175.510 0.012 0.000 1.110 206 N CA 1.141 54.196 53.050 0.009 0.000 0.912 206 N CB 0.474 38.964 38.487 0.004 0.000 0.968 206 N HN 0.333 nan 8.380 nan 0.000 0.448 207 G N 0.411 109.228 108.800 0.028 0.000 2.194 207 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 207 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 207 G C -0.038 174.917 174.900 0.090 0.000 0.987 207 G CA 0.052 45.186 45.100 0.055 0.000 0.635 207 G HN 0.280 nan 8.290 nan 0.000 0.520 208 L N -0.117 121.132 121.223 0.043 0.000 2.453 208 L HA 0.547 4.888 4.340 0.001 0.000 0.261 208 L C 0.657 177.628 176.870 0.169 0.000 1.179 208 L CA -0.732 54.116 54.840 0.015 0.000 0.813 208 L CB 0.298 42.346 42.059 -0.018 0.000 1.110 208 L HN 0.143 nan 8.230 nan 0.000 0.466 209 W N 0.862 122.015 121.300 -0.245 0.000 2.578 209 W HA 0.465 5.125 4.660 0.001 0.000 0.346 209 W C -0.136 176.308 176.519 -0.125 0.000 1.075 209 W CA -0.959 56.187 57.345 -0.331 0.000 1.233 209 W CB 0.801 29.853 29.460 -0.681 0.000 1.358 209 W HN 0.325 nan 8.180 nan 0.000 0.574 210 N N 1.278 119.952 118.700 -0.042 0.000 2.264 210 N HA 0.224 4.964 4.740 0.001 0.000 0.288 210 N C -1.659 173.877 175.510 0.042 0.000 1.094 210 N CA -0.524 52.530 53.050 0.006 0.000 0.817 210 N CB 1.526 39.899 38.487 -0.190 0.000 1.604 210 N HN 0.333 nan 8.380 nan 0.000 0.473 211 D N 0.898 121.420 120.400 0.203 0.000 2.210 211 D HA 0.401 5.042 4.640 0.001 0.000 0.249 211 D C -0.830 175.637 176.300 0.280 0.000 1.062 211 D CA 0.054 54.205 54.000 0.252 0.000 0.891 211 D CB 1.615 42.578 40.800 0.270 0.000 1.186 211 D HN 0.458 nan 8.370 nan 0.000 0.432 212 D N -0.372 120.230 120.400 0.337 0.000 2.664 212 D HA 0.225 4.866 4.640 0.001 0.000 0.292 212 D C -1.113 175.337 176.300 0.251 0.000 1.214 212 D CA -0.630 53.584 54.000 0.356 0.000 0.932 212 D CB 2.264 43.357 40.800 0.488 0.000 1.420 212 D HN 0.246 nan 8.370 nan 0.000 0.471 213 S N -0.055 115.697 115.700 0.086 0.000 2.533 213 S HA 0.074 4.545 4.470 0.001 0.000 0.282 213 S C 1.466 176.150 174.600 0.140 0.000 1.304 213 S CA -0.394 57.776 58.200 -0.049 0.000 1.063 213 S CB 0.014 62.956 63.200 -0.431 0.000 0.881 213 S HN 0.498 nan 8.310 nan 0.000 0.493 214 c N 4.169 122.817 118.600 0.081 0.000 2.430 214 c HA -0.022 4.549 4.570 0.001 0.000 0.288 214 c C 2.442 176.612 174.090 0.135 0.000 1.448 214 c CA 0.301 56.671 56.329 0.068 0.000 1.784 214 c CB -1.532 40.950 42.510 -0.046 0.000 1.776 214 c HN 0.891 nan 8.230 nan 0.000 0.547 215 Q N 0.075 119.919 119.800 0.073 0.000 2.311 215 Q HA 0.036 4.377 4.340 0.001 0.000 0.203 215 Q C 1.018 177.049 176.000 0.053 0.000 0.954 215 Q CA 0.471 56.299 55.803 0.042 0.000 0.885 215 Q CB 0.094 28.818 28.738 -0.024 0.000 0.963 215 Q HN 0.655 nan 8.270 nan 0.000 0.471 216 R N 2.245 122.785 120.500 0.067 0.000 2.543 216 R HA 0.121 4.462 4.340 0.001 0.000 0.277 216 R C -2.314 173.928 176.300 -0.098 0.000 1.074 216 R CA -1.376 54.662 56.100 -0.103 0.000 1.076 216 R CB 0.209 30.354 30.300 -0.258 0.000 0.993 216 R HN 0.011 nan 8.270 nan 0.000 0.459 217 P HA 0.165 nan 4.420 nan 0.000 0.293 217 P C -1.443 175.549 177.300 -0.513 0.000 1.300 217 P CA -0.028 62.966 63.100 -0.176 0.000 0.792 217 P CB 0.690 32.321 31.700 -0.116 0.000 0.925 218 Y N -0.421 119.820 120.300 -0.100 0.000 2.605 218 Y HA 0.262 4.813 4.550 0.002 0.000 0.343 218 Y C 1.072 176.939 175.900 -0.056 0.000 1.036 218 Y CA -0.855 57.074 58.100 -0.285 0.000 1.065 218 Y CB 1.821 39.774 38.460 -0.845 0.000 1.288 218 Y HN 0.148 nan 8.280 nan 0.000 0.481 219 T N 2.123 116.767 114.554 0.151 0.000 2.933 219 T HA 0.221 4.572 4.350 0.001 0.000 0.306 219 T C -0.021 174.768 174.700 0.149 0.000 1.045 219 T CA 0.029 62.205 62.100 0.127 0.000 1.143 219 T CB 0.094 69.027 68.868 0.108 0.000 1.003 219 T HN 0.614 nan 8.240 nan 0.000 0.540 220 A N 3.656 126.550 122.820 0.122 0.000 2.302 220 A HA 0.574 4.895 4.320 0.001 0.000 0.295 220 A C -0.282 177.340 177.584 0.064 0.000 1.235 220 A CA -0.577 51.527 52.037 0.112 0.000 0.876 220 A CB 0.279 19.327 19.000 0.080 0.000 1.133 220 A HN 0.682 nan 8.150 nan 0.000 0.533 221 V N 2.716 122.671 119.914 0.068 0.000 2.525 221 V HA 0.332 4.453 4.120 0.001 0.000 0.299 221 V C -0.242 175.875 176.094 0.038 0.000 1.034 221 V CA -0.663 61.667 62.300 0.050 0.000 0.863 221 V CB 1.141 32.983 31.823 0.031 0.000 0.999 221 V HN 1.014 nan 8.190 nan 0.000 0.423 222 c N 3.860 122.474 118.600 0.022 0.000 2.397 222 c HA 0.807 5.378 4.570 0.001 0.000 0.343 222 c C 0.185 174.144 174.090 -0.219 0.000 1.188 222 c CA -0.720 55.516 56.329 -0.154 0.000 1.992 222 c CB 1.166 43.519 42.510 -0.263 0.000 2.358 222 c HN 1.033 nan 8.230 nan 0.000 0.518 223 E N 0.557 120.467 120.200 -0.483 0.000 2.277 223 E HA 0.779 5.130 4.350 0.001 0.000 0.266 223 E C -1.783 174.174 176.600 -1.071 0.000 0.901 223 E CA -0.421 55.648 56.400 -0.552 0.000 0.782 223 E CB 1.312 30.897 29.700 -0.192 0.000 1.228 223 E HN 0.492 nan 8.360 nan 0.000 0.424 224 F N 0.541 120.101 119.950 -0.649 0.000 2.563 224 F HA 0.427 4.955 4.527 0.000 0.000 0.316 224 F C -2.232 173.364 175.800 -0.340 0.000 1.076 224 F CA -2.612 55.078 58.000 -0.518 0.000 0.921 224 F CB 1.803 40.328 39.000 -0.791 0.000 1.209 224 F HN 0.326 nan 8.300 nan 0.000 0.462 225 P HA 0.056 nan 4.420 nan 0.000 0.266 225 P C -0.546 176.801 177.300 0.078 0.000 1.186 225 P CA 0.052 63.161 63.100 0.016 0.000 0.767 225 P CB 0.400 32.125 31.700 0.042 0.000 0.820 226 A N 0.000 122.844 122.820 0.039 0.000 2.254 226 A HA 0.000 4.321 4.320 0.001 0.000 0.244 226 A CA 0.000 52.072 52.037 0.058 0.000 0.836 226 A CB 0.000 19.014 19.000 0.023 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486