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_C 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 -0.001 0.000 0.831 74 I N 1.798 122.367 120.570 -0.001 0.000 2.091 74 I HA -0.303 3.867 4.170 0.000 0.000 0.240 74 I C 2.216 178.331 176.117 -0.002 0.000 1.046 74 I CA 2.631 63.930 61.300 -0.002 0.000 1.306 74 I CB -1.752 36.248 38.000 -0.001 0.000 1.018 74 I HN 0.613 nan 8.210 nan 0.000 0.404 75 E N 0.126 120.325 120.200 -0.002 0.000 2.150 75 E HA -0.132 4.218 4.350 0.000 0.000 0.193 75 E C 2.346 178.945 176.600 -0.002 0.000 0.985 75 E CA 0.907 57.306 56.400 -0.002 0.000 0.814 75 E CB -0.085 29.614 29.700 -0.002 0.000 0.752 75 E HN 0.295 nan 8.360 nan 0.000 0.466 76 V N 1.508 121.421 119.914 -0.002 0.000 2.358 76 V HA -0.242 3.878 4.120 0.000 0.000 0.246 76 V C 2.068 178.160 176.094 -0.002 0.000 1.047 76 V CA 1.675 63.974 62.300 -0.002 0.000 1.035 76 V CB -0.303 31.519 31.823 -0.002 0.000 0.658 76 V HN 0.177 nan 8.190 nan 0.000 0.452 77 K N -0.485 119.914 120.400 -0.002 0.000 2.097 77 K HA -0.172 4.148 4.320 0.000 0.000 0.206 77 K C 2.074 178.672 176.600 -0.003 0.000 1.049 77 K CA 1.275 57.560 56.287 -0.002 0.000 0.933 77 K CB -0.310 32.188 32.500 -0.002 0.000 0.717 77 K HN 0.238 nan 8.250 nan 0.000 0.442 78 L N 0.927 122.148 121.223 -0.002 0.000 2.056 78 L HA -0.081 4.259 4.340 0.000 0.000 0.207 78 L C 2.171 179.039 176.870 -0.003 0.000 1.078 78 L CA 1.592 56.431 54.840 -0.003 0.000 0.749 78 L CB -0.587 41.471 42.059 -0.002 0.000 0.901 78 L HN 0.100 nan 8.230 nan 0.000 0.433 79 A N -0.623 122.195 122.820 -0.003 0.000 1.930 79 A HA -0.253 4.068 4.320 0.000 0.000 0.217 79 A C 2.153 179.735 177.584 -0.004 0.000 1.175 79 A CA 1.790 53.825 52.037 -0.003 0.000 0.627 79 A CB -0.909 18.089 19.000 -0.003 0.000 0.815 79 A HN 0.616 nan 8.150 nan 0.000 0.443 80 N N -0.388 118.310 118.700 -0.004 0.000 2.106 80 N HA -0.111 4.629 4.740 0.000 0.000 0.188 80 N C 1.757 177.264 175.510 -0.004 0.000 1.029 80 N CA 2.009 55.057 53.050 -0.004 0.000 0.848 80 N CB -0.353 38.132 38.487 -0.004 0.000 1.007 80 N HN 0.448 nan 8.380 nan 0.000 0.423 81 M N 0.125 119.722 119.600 -0.004 0.000 2.267 81 M HA -0.160 4.321 4.480 0.000 0.000 0.263 81 M C 2.033 178.330 176.300 -0.005 0.000 1.063 81 M CA 1.335 56.633 55.300 -0.004 0.000 1.090 81 M CB -0.317 32.281 32.600 -0.004 0.000 1.392 81 M HN 0.387 nan 8.290 nan 0.000 0.422 82 E N 0.629 120.827 120.200 -0.004 0.000 2.072 82 E HA -0.159 4.191 4.350 0.000 0.000 0.191 82 E C 1.960 178.556 176.600 -0.006 0.000 0.985 82 E CA 1.282 57.679 56.400 -0.005 0.000 0.801 82 E CB 0.053 29.750 29.700 -0.004 0.000 0.750 82 E HN 0.470 nan 8.360 nan 0.000 0.452 83 A N 1.125 123.941 122.820 -0.006 0.000 1.969 83 A HA -0.163 4.157 4.320 0.000 0.000 0.218 83 A C 1.982 179.562 177.584 -0.007 0.000 1.169 83 A CA 1.262 53.295 52.037 -0.007 0.000 0.635 83 A CB -0.373 18.623 19.000 -0.006 0.000 0.810 83 A HN 0.235 nan 8.150 nan 0.000 0.445 84 E N 0.053 120.249 120.200 -0.007 0.000 2.077 84 E HA -0.150 4.201 4.350 0.000 0.000 0.193 84 E C 1.996 178.591 176.600 -0.008 0.000 0.989 84 E CA 1.138 57.534 56.400 -0.007 0.000 0.800 84 E CB -0.369 29.327 29.700 -0.006 0.000 0.746 84 E HN 0.728 nan 8.360 nan 0.000 0.452 85 I N 1.822 122.387 120.570 -0.008 0.000 2.179 85 I HA -0.271 3.899 4.170 0.000 0.000 0.242 85 I C 2.032 178.143 176.117 -0.010 0.000 1.088 85 I CA 0.854 62.149 61.300 -0.008 0.000 1.357 85 I CB -0.338 37.658 38.000 -0.007 0.000 1.051 85 I HN 0.029 nan 8.210 nan 0.000 0.409 86 N N 0.401 119.096 118.700 -0.009 0.000 2.166 86 N HA -0.144 4.596 4.740 0.000 0.000 0.186 86 N C 1.837 177.339 175.510 -0.013 0.000 1.019 86 N CA 1.745 54.788 53.050 -0.011 0.000 0.856 86 N CB -0.604 37.877 38.487 -0.009 0.000 0.993 86 N HN 0.315 nan 8.380 nan 0.000 0.426 87 T N 1.652 116.199 114.554 -0.012 0.000 2.788 87 T HA 0.019 4.370 4.350 0.000 0.000 0.268 87 T C 2.114 176.804 174.700 -0.016 0.000 1.044 87 T CA 0.572 62.664 62.100 -0.014 0.000 1.139 87 T CB -0.122 68.738 68.868 -0.012 0.000 0.867 87 T HN 0.144 nan 8.240 nan 0.000 0.454 88 L N 0.286 121.500 121.223 -0.015 0.000 2.156 88 L HA -0.038 4.303 4.340 0.000 0.000 0.208 88 L C 2.561 179.418 176.870 -0.022 0.000 1.095 88 L CA 1.204 56.033 54.840 -0.018 0.000 0.770 88 L CB -0.351 41.699 42.059 -0.015 0.000 0.914 88 L HN 0.207 nan 8.230 nan 0.000 0.439 89 K N -0.526 119.862 120.400 -0.019 0.000 2.057 89 K HA -0.119 4.201 4.320 0.000 0.000 0.207 89 K C 2.299 178.883 176.600 -0.025 0.000 1.049 89 K CA 1.550 57.825 56.287 -0.021 0.000 0.931 89 K CB -0.178 32.312 32.500 -0.016 0.000 0.714 89 K HN 0.115 nan 8.250 nan 0.000 0.440 90 S N 1.096 116.782 115.700 -0.024 0.000 2.368 90 S HA -0.106 4.364 4.470 0.000 0.000 0.225 90 S C 1.743 176.324 174.600 -0.033 0.000 1.030 90 S CA 1.235 59.420 58.200 -0.026 0.000 0.999 90 S CB -0.051 63.135 63.200 -0.023 0.000 0.844 90 S HN 0.255 nan 8.310 nan 0.000 0.459 91 K N 0.556 120.937 120.400 -0.032 0.000 2.097 91 K HA -0.030 4.290 4.320 0.000 0.000 0.206 91 K C 2.051 178.620 176.600 -0.051 0.000 1.049 91 K CA 0.897 57.162 56.287 -0.036 0.000 0.933 91 K CB -0.310 32.173 32.500 -0.029 0.000 0.717 91 K HN 0.178 nan 8.250 nan 0.000 0.442 92 L N 1.851 123.042 121.223 -0.052 0.000 2.093 92 L HA -0.137 4.203 4.340 0.000 0.000 0.208 92 L C 2.143 178.963 176.870 -0.083 0.000 1.085 92 L CA 1.746 56.542 54.840 -0.072 0.000 0.755 92 L CB -0.378 41.647 42.059 -0.057 0.000 0.904 92 L HN 0.170 nan 8.230 nan 0.000 0.435 93 E N -0.859 119.305 120.200 -0.060 0.000 2.072 93 E HA -0.256 4.094 4.350 0.000 0.000 0.191 93 E C 2.184 178.745 176.600 -0.065 0.000 0.985 93 E CA 1.331 57.698 56.400 -0.056 0.000 0.801 93 E CB -0.190 29.486 29.700 -0.039 0.000 0.750 93 E HN 0.453 nan 8.360 nan 0.000 0.452 94 L N 0.776 121.962 121.223 -0.062 0.000 2.046 94 L HA -0.133 4.207 4.340 0.000 0.000 0.208 94 L C 2.282 179.107 176.870 -0.074 0.000 1.077 94 L CA 2.057 56.861 54.840 -0.060 0.000 0.747 94 L CB -0.807 41.222 42.059 -0.050 0.000 0.896 94 L HN 0.084 nan 8.230 nan 0.000 0.432 95 T N -0.187 114.305 114.554 -0.104 0.000 2.720 95 T HA -0.199 4.151 4.350 0.000 0.000 0.268 95 T C 1.717 176.243 174.700 -0.291 0.000 1.037 95 T CA 2.065 64.057 62.100 -0.180 0.000 1.144 95 T CB -0.517 68.211 68.868 -0.233 0.000 0.864 95 T HN 0.515 nan 8.240 nan 0.000 0.444 96 N N 0.243 118.804 118.700 -0.231 0.000 2.166 96 N HA -0.053 4.687 4.740 0.000 0.000 0.186 96 N C 2.006 177.474 175.510 -0.070 0.000 1.019 96 N CA 0.824 53.767 53.050 -0.178 0.000 0.856 96 N CB -0.001 38.419 38.487 -0.112 0.000 0.993 96 N HN 0.352 nan 8.380 nan 0.000 0.426 97 K N 0.570 120.935 120.400 -0.057 0.000 2.057 97 K HA -0.129 4.191 4.320 0.000 0.000 0.207 97 K C 1.957 178.562 176.600 0.009 0.000 1.049 97 K CA 0.809 57.074 56.287 -0.037 0.000 0.931 97 K CB -0.186 32.282 32.500 -0.054 0.000 0.714 97 K HN 0.091 nan 8.250 nan 0.000 0.440 98 L N 0.884 122.127 121.223 0.034 0.000 2.046 98 L HA -0.176 4.164 4.340 0.000 0.000 0.208 98 L C 1.965 178.970 176.870 0.225 0.000 1.077 98 L CA 1.854 56.765 54.840 0.119 0.000 0.747 98 L CB -0.544 41.588 42.059 0.122 0.000 0.896 98 L HN 0.269 nan 8.230 nan 0.000 0.432 99 H N -0.971 118.100 119.070 0.001 0.000 2.353 99 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 99 H C 2.108 177.399 175.328 -0.062 0.000 1.090 99 H CA 0.812 56.851 56.048 -0.015 0.000 1.327 99 H CB 0.089 29.834 29.762 -0.027 0.000 1.383 99 H HN 0.549 nan 8.280 nan 0.000 0.508 100 A N 1.256 124.083 122.820 0.012 0.000 1.902 100 A HA -0.206 4.114 4.320 0.000 0.000 0.217 100 A C 2.165 179.584 177.584 -0.275 0.000 1.181 100 A CA 1.352 53.215 52.037 -0.291 0.000 0.623 100 A CB -0.908 17.879 19.000 -0.354 0.000 0.818 100 A HN 0.417 nan 8.150 nan 0.000 0.443 101 F N 1.998 121.817 119.950 -0.219 0.000 2.102 101 F HA -0.202 4.324 4.527 -0.000 0.000 0.298 101 F C 2.759 178.484 175.800 -0.125 0.000 1.105 101 F CA 2.082 59.983 58.000 -0.165 0.000 1.239 101 F CB -0.422 38.519 39.000 -0.098 0.000 0.991 101 F HN 0.314 nan 8.300 nan 0.000 0.474 102 S N -0.082 115.593 115.700 -0.043 0.000 2.447 102 S HA -0.200 4.270 4.470 0.000 0.000 0.233 102 S C 1.865 176.375 174.600 -0.151 0.000 1.006 102 S CA 1.269 59.389 58.200 -0.133 0.000 0.957 102 S CB -0.774 62.400 63.200 -0.043 0.000 0.773 102 S HN 0.531 nan 8.310 nan 0.000 0.507 103 M N 0.779 120.301 119.600 -0.129 0.000 2.618 103 M HA 0.235 4.715 4.480 0.000 0.000 0.240 103 M C 1.528 177.792 176.300 -0.060 0.000 1.123 103 M CA 0.643 55.915 55.300 -0.047 0.000 1.060 103 M CB 0.023 32.663 32.600 0.066 0.000 1.535 103 M HN 0.653 nan 8.290 nan 0.000 0.507 104 G N 1.493 110.173 108.800 -0.202 0.000 2.144 104 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 104 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 104 G C 0.092 174.887 174.900 -0.175 0.000 0.988 104 G CA -0.220 44.776 45.100 -0.174 0.000 0.659 104 G HN 0.456 nan 8.290 nan 0.000 0.522 105 K N 1.086 121.264 120.400 -0.371 0.000 2.447 105 K HA 0.262 4.582 4.320 0.000 0.000 0.281 105 K C 0.351 176.859 176.600 -0.154 0.000 1.031 105 K CA -0.076 55.973 56.287 -0.398 0.000 1.019 105 K CB 0.270 32.227 32.500 -0.904 0.000 0.918 105 K HN 0.015 nan 8.250 nan 0.000 0.476 106 K N 2.194 122.563 120.400 -0.052 0.000 2.144 106 K HA 0.117 4.437 4.320 0.000 0.000 0.270 106 K C -0.225 176.379 176.600 0.007 0.000 1.005 106 K CA -0.359 55.925 56.287 -0.005 0.000 0.932 106 K CB 1.366 33.875 32.500 0.015 0.000 1.021 106 K HN 0.572 nan 8.250 nan 0.000 0.462 107 S N 0.685 116.401 115.700 0.027 0.000 2.626 107 S HA 0.074 4.544 4.470 0.000 0.000 0.303 107 S C 1.180 175.790 174.600 0.016 0.000 1.256 107 S CA 0.912 59.125 58.200 0.022 0.000 1.069 107 S CB -0.267 62.948 63.200 0.025 0.000 0.807 107 S HN 0.819 nan 8.310 nan 0.000 0.500 108 G N 2.877 111.686 108.800 0.014 0.000 2.233 108 G HA2 -0.284 3.676 3.960 0.000 0.000 0.270 108 G HA3 -0.284 3.676 3.960 0.000 0.000 0.270 108 G C -0.136 174.777 174.900 0.022 0.000 1.011 108 G CA 0.598 45.708 45.100 0.017 0.000 0.762 108 G HN 0.621 nan 8.290 nan 0.000 0.511 109 K N -0.212 120.206 120.400 0.029 0.000 2.385 109 K HA 0.459 4.779 4.320 0.000 0.000 0.248 109 K C 0.494 177.128 176.600 0.057 0.000 0.955 109 K CA -0.993 55.312 56.287 0.030 0.000 0.816 109 K CB 1.767 34.283 32.500 0.027 0.000 1.250 109 K HN 0.335 nan 8.250 nan 0.000 0.434 110 K N 1.355 121.755 120.400 -0.000 0.000 2.258 110 K HA 0.285 4.605 4.320 0.000 0.000 0.264 110 K C -0.564 175.965 176.600 -0.118 0.000 1.007 110 K CA -0.233 56.016 56.287 -0.063 0.000 0.941 110 K CB 0.222 32.591 32.500 -0.219 0.000 0.966 110 K HN 0.441 nan 8.250 nan 0.000 0.480 111 F N -1.082 118.625 119.950 -0.405 0.000 2.613 111 F HA 0.665 5.192 4.527 0.000 0.000 0.314 111 F C -1.564 173.924 175.800 -0.521 0.000 1.075 111 F CA -1.818 55.927 58.000 -0.425 0.000 0.945 111 F CB 0.892 39.827 39.000 -0.108 0.000 1.310 111 F HN 0.316 nan 8.300 nan 0.000 0.467 112 F N 1.124 121.157 119.950 0.139 0.000 2.522 112 F HA 0.813 5.340 4.527 0.000 0.000 0.324 112 F C -0.476 175.401 175.800 0.129 0.000 1.077 112 F CA -1.299 56.719 58.000 0.029 0.000 0.944 112 F CB 2.142 41.151 39.000 0.015 0.000 1.175 112 F HN 0.440 nan 8.300 nan 0.000 0.468 113 V N 0.767 120.851 119.914 0.283 0.000 2.971 113 V HA 0.760 4.880 4.120 0.000 0.000 0.309 113 V C -0.568 175.597 176.094 0.118 0.000 1.130 113 V CA -0.663 61.774 62.300 0.227 0.000 0.964 113 V CB 2.179 34.179 31.823 0.294 0.000 1.029 113 V HN 0.853 nan 8.190 nan 0.000 0.427 114 T N 1.122 115.683 114.554 0.011 0.000 2.883 114 T HA 0.402 4.752 4.350 0.000 0.000 0.301 114 T C -0.065 174.558 174.700 -0.128 0.000 1.158 114 T CA -0.316 61.724 62.100 -0.100 0.000 1.007 114 T CB 1.658 70.366 68.868 -0.266 0.000 1.186 114 T HN 0.887 nan 8.240 nan 0.000 0.499 115 N N 1.247 119.908 118.700 -0.066 0.000 2.203 115 N HA 0.111 4.851 4.740 0.000 0.000 0.207 115 N C 0.254 175.833 175.510 0.115 0.000 1.130 115 N CA 0.112 53.187 53.050 0.041 0.000 0.861 115 N CB -0.610 37.913 38.487 0.060 0.000 1.005 115 N HN 0.920 nan 8.380 nan 0.000 0.507 116 H N -1.064 118.035 119.070 0.048 0.000 3.047 116 H HA -0.182 4.374 4.556 0.000 0.000 0.263 116 H C -0.465 174.883 175.328 0.033 0.000 1.168 116 H CA 1.304 57.375 56.048 0.038 0.000 1.152 116 H CB -1.642 28.139 29.762 0.031 0.000 1.278 116 H HN 0.603 nan 8.280 nan 0.000 0.339 117 E N 1.208 121.468 120.200 0.100 0.000 2.266 117 E HA 0.365 4.715 4.350 0.000 0.000 0.277 117 E C -0.119 176.518 176.600 0.062 0.000 1.018 117 E CA -0.749 55.696 56.400 0.074 0.000 0.840 117 E CB 0.862 30.597 29.700 0.057 0.000 1.082 117 E HN 0.275 nan 8.360 nan 0.000 0.395 118 R N 4.023 124.550 120.500 0.046 0.000 2.407 118 R HA 0.514 4.854 4.340 0.000 0.000 0.303 118 R C -0.242 176.077 176.300 0.032 0.000 0.981 118 R CA -0.312 55.806 56.100 0.029 0.000 0.905 118 R CB 1.286 31.577 30.300 -0.015 0.000 1.099 118 R HN 0.592 nan 8.270 nan 0.000 0.459 119 M N 0.093 119.736 119.600 0.072 0.000 2.732 119 M HA 0.514 4.994 4.480 0.000 0.000 0.272 119 M C -2.972 173.453 176.300 0.210 0.000 1.203 119 M CA -2.503 52.852 55.300 0.091 0.000 0.841 119 M CB 2.181 34.825 32.600 0.073 0.000 1.685 119 M HN 0.152 nan 8.290 nan 0.000 0.492 120 P HA 0.132 nan 4.420 nan 0.000 0.270 120 P C -0.017 177.389 177.300 0.177 0.000 1.223 120 P CA -0.228 63.003 63.100 0.218 0.000 0.785 120 P CB 0.320 32.072 31.700 0.087 0.000 0.923 121 F N 2.328 122.144 119.950 -0.223 0.000 2.091 121 F HA -0.274 4.253 4.527 0.000 0.000 0.299 121 F C 2.273 177.929 175.800 -0.240 0.000 1.103 121 F CA 2.607 60.261 58.000 -0.576 0.000 1.228 121 F CB -0.935 37.522 39.000 -0.906 0.000 0.984 121 F HN 0.315 nan 8.300 nan 0.000 0.477 122 S N -0.079 115.538 115.700 -0.139 0.000 2.383 122 S HA -0.228 4.242 4.470 0.000 0.000 0.229 122 S C 2.016 176.496 174.600 -0.200 0.000 1.030 122 S CA 1.194 59.285 58.200 -0.182 0.000 1.002 122 S CB -0.567 62.602 63.200 -0.050 0.000 0.829 122 S HN 0.333 nan 8.310 nan 0.000 0.467 123 K N 1.184 121.510 120.400 -0.123 0.000 2.097 123 K HA 0.140 4.460 4.320 0.000 0.000 0.205 123 K C 2.307 178.839 176.600 -0.114 0.000 1.050 123 K CA 1.055 57.292 56.287 -0.083 0.000 0.938 123 K CB -1.153 31.335 32.500 -0.020 0.000 0.718 123 K HN 0.415 nan 8.250 nan 0.000 0.442 124 V N 1.904 121.727 119.914 -0.152 0.000 2.295 124 V HA -0.220 3.900 4.120 0.000 0.000 0.246 124 V C 2.588 178.527 176.094 -0.257 0.000 1.049 124 V CA 1.695 63.906 62.300 -0.148 0.000 1.024 124 V CB -0.429 31.338 31.823 -0.094 0.000 0.648 124 V HN 0.348 nan 8.190 nan 0.000 0.447 125 K N 0.213 120.330 120.400 -0.472 0.000 2.032 125 K HA -0.219 4.101 4.320 0.000 0.000 0.209 125 K C 2.184 178.645 176.600 -0.231 0.000 1.048 125 K CA 1.739 57.766 56.287 -0.434 0.000 0.927 125 K CB -0.329 31.818 32.500 -0.589 0.000 0.712 125 K HN 0.442 nan 8.250 nan 0.000 0.441 126 A N 1.042 123.751 122.820 -0.185 0.000 1.930 126 A HA -0.129 4.191 4.320 0.000 0.000 0.217 126 A C 1.996 179.535 177.584 -0.075 0.000 1.175 126 A CA 1.119 53.091 52.037 -0.107 0.000 0.627 126 A CB -0.491 18.459 19.000 -0.083 0.000 0.815 126 A HN 0.370 nan 8.150 nan 0.000 0.443 127 L N -0.153 121.026 121.223 -0.073 0.000 2.027 127 L HA -0.139 4.201 4.340 0.000 0.000 0.206 127 L C 2.461 179.315 176.870 -0.027 0.000 1.074 127 L CA 2.181 57.001 54.840 -0.035 0.000 0.745 127 L CB -0.997 41.049 42.059 -0.022 0.000 0.898 127 L HN 0.454 nan 8.230 nan 0.000 0.433 128 c N -1.223 117.338 118.600 -0.066 0.000 2.413 128 c HA -0.150 4.420 4.570 0.000 0.000 0.276 128 c C 3.201 177.251 174.090 -0.066 0.000 1.248 128 c CA 1.197 57.476 56.329 -0.084 0.000 1.742 128 c CB -1.183 41.231 42.510 -0.159 0.000 2.017 128 c HN 0.742 nan 8.230 nan 0.000 0.481 129 S N 0.223 115.880 115.700 -0.072 0.000 2.370 129 S HA -0.235 4.235 4.470 0.000 0.000 0.226 129 S C 1.943 176.537 174.600 -0.009 0.000 1.033 129 S CA 1.952 60.123 58.200 -0.048 0.000 1.011 129 S CB -0.434 62.733 63.200 -0.056 0.000 0.852 129 S HN 0.754 nan 8.310 nan 0.000 0.457 130 E N 0.043 120.241 120.200 -0.003 0.000 2.153 130 E HA -0.078 4.272 4.350 0.000 0.000 0.194 130 E C 1.454 178.083 176.600 0.049 0.000 0.988 130 E CA 0.964 57.374 56.400 0.017 0.000 0.811 130 E CB -0.105 29.602 29.700 0.012 0.000 0.746 130 E HN 0.564 nan 8.360 nan 0.000 0.466 131 L N -0.020 121.252 121.223 0.082 0.000 2.611 131 L HA 0.199 4.539 4.340 0.000 0.000 0.229 131 L C 0.219 177.227 176.870 0.229 0.000 1.137 131 L CA -0.212 54.727 54.840 0.164 0.000 0.901 131 L CB 0.182 42.402 42.059 0.268 0.000 1.098 131 L HN 0.042 nan 8.230 nan 0.000 0.456 132 R N 0.203 120.780 120.500 0.128 0.000 3.532 132 R HA -0.140 4.200 4.340 0.000 0.000 0.284 132 R C 0.066 176.438 176.300 0.120 0.000 1.140 132 R CA 0.768 56.936 56.100 0.113 0.000 0.768 132 R CB -2.146 28.227 30.300 0.121 0.000 1.252 132 R HN 0.526 nan 8.270 nan 0.000 0.454 133 G N -2.165 106.616 108.800 -0.031 0.000 3.222 133 G HA2 0.771 4.731 3.960 0.000 0.000 0.263 133 G HA3 0.771 4.731 3.960 0.000 0.000 0.263 133 G C -0.581 174.135 174.900 -0.307 0.000 1.312 133 G CA 0.215 45.076 45.100 -0.400 0.000 0.934 133 G HN 0.415 nan 8.290 nan 0.000 0.577 134 T N -3.290 111.032 114.554 -0.386 0.000 2.843 134 T HA 0.549 4.899 4.350 0.000 0.000 0.302 134 T C -0.581 173.999 174.700 -0.200 0.000 1.232 134 T CA -0.587 61.381 62.100 -0.220 0.000 1.009 134 T CB 1.313 70.094 68.868 -0.146 0.000 1.254 134 T HN 0.673 nan 8.240 nan 0.000 0.504 135 V N 2.063 121.905 119.914 -0.119 0.000 2.540 135 V HA 0.432 4.552 4.120 0.000 0.000 0.297 135 V C 1.492 177.582 176.094 -0.008 0.000 1.024 135 V CA -0.119 62.146 62.300 -0.058 0.000 1.105 135 V CB -0.417 31.403 31.823 -0.005 0.000 0.938 135 V HN 1.286 nan 8.190 nan 0.000 0.482 136 A N 6.915 129.738 122.820 0.006 0.000 2.584 136 A HA 0.304 4.624 4.320 0.000 0.000 0.239 136 A C -0.148 177.437 177.584 0.003 0.000 1.043 136 A CA 0.524 52.590 52.037 0.049 0.000 0.756 136 A CB -0.350 18.584 19.000 -0.109 0.000 0.963 136 A HN 0.764 nan 8.150 nan 0.000 0.511 137 I N 4.400 125.016 120.570 0.076 0.000 2.478 137 I HA 0.299 4.469 4.170 0.000 0.000 0.287 137 I C -2.568 173.604 176.117 0.092 0.000 1.042 137 I CA -2.054 59.277 61.300 0.051 0.000 1.067 137 I CB 2.709 40.732 38.000 0.039 0.000 1.233 137 I HN 0.378 nan 8.210 nan 0.000 0.431 138 P HA 0.337 nan 4.420 nan 0.000 0.287 138 P C -0.102 177.348 177.300 0.250 0.000 1.281 138 P CA -0.597 62.609 63.100 0.177 0.000 0.781 138 P CB 0.940 32.828 31.700 0.314 0.000 0.903 139 R N 2.044 122.580 120.500 0.060 0.000 2.334 139 R HA 0.214 4.554 4.340 0.000 0.000 0.212 139 R C 0.211 176.335 176.300 -0.293 0.000 0.897 139 R CA 0.314 56.424 56.100 0.017 0.000 1.056 139 R CB -0.335 29.957 30.300 -0.013 0.000 1.046 139 R HN 0.658 nan 8.270 nan 0.000 0.513 140 N N -2.801 115.508 118.700 -0.651 0.000 3.116 140 N HA 0.205 4.945 4.740 0.000 0.000 0.244 140 N C 0.075 175.026 175.510 -0.932 0.000 1.485 140 N CA -0.132 52.309 53.050 -1.014 0.000 0.884 140 N CB 0.238 38.495 38.487 -0.385 0.000 1.415 140 N HN -0.215 nan 8.380 nan 0.000 0.524 141 A N -0.593 121.872 122.820 -0.593 0.000 2.019 141 A HA -0.182 4.138 4.320 0.000 0.000 0.219 141 A C 1.749 179.282 177.584 -0.086 0.000 1.164 141 A CA 1.845 53.780 52.037 -0.169 0.000 0.644 141 A CB -0.942 18.039 19.000 -0.031 0.000 0.805 141 A HN 0.815 nan 8.150 nan 0.000 0.449 142 E N 0.143 120.283 120.200 -0.099 0.000 2.028 142 E HA -0.207 4.143 4.350 0.000 0.000 0.191 142 E C 1.791 178.399 176.600 0.014 0.000 0.988 142 E CA 1.298 57.683 56.400 -0.026 0.000 0.799 142 E CB -0.181 29.508 29.700 -0.017 0.000 0.755 142 E HN 0.751 nan 8.360 nan 0.000 0.447 143 E N 0.240 120.448 120.200 0.012 0.000 2.204 143 E HA -0.176 4.174 4.350 0.000 0.000 0.194 143 E C 1.899 178.498 176.600 -0.002 0.000 0.989 143 E CA 0.911 57.374 56.400 0.105 0.000 0.824 143 E CB -0.168 29.630 29.700 0.164 0.000 0.756 143 E HN 0.228 nan 8.360 nan 0.000 0.477 144 N N 1.335 120.041 118.700 0.010 0.000 2.106 144 N HA -0.196 4.544 4.740 0.000 0.000 0.188 144 N C 1.724 177.245 175.510 0.018 0.000 1.029 144 N CA 1.325 54.420 53.050 0.075 0.000 0.848 144 N CB 0.064 38.691 38.487 0.234 0.000 1.007 144 N HN -0.124 nan 8.380 nan 0.000 0.423 145 K N 0.495 120.909 120.400 0.023 0.000 2.057 145 K HA 0.094 4.414 4.320 0.000 0.000 0.207 145 K C 1.738 178.343 176.600 0.008 0.000 1.049 145 K CA 1.363 57.661 56.287 0.018 0.000 0.931 145 K CB -0.748 31.766 32.500 0.022 0.000 0.714 145 K HN 0.240 nan 8.250 nan 0.000 0.440 146 A N 0.814 123.648 122.820 0.023 0.000 1.883 146 A HA -0.138 4.182 4.320 0.000 0.000 0.217 146 A C 2.261 179.827 177.584 -0.030 0.000 1.186 146 A CA 1.866 53.944 52.037 0.070 0.000 0.624 146 A CB -0.740 18.395 19.000 0.225 0.000 0.822 146 A HN 0.358 nan 8.150 nan 0.000 0.444 147 I N -0.716 119.696 120.570 -0.263 0.000 2.226 147 I HA -0.321 3.849 4.170 0.000 0.000 0.245 147 I C 2.826 178.843 176.117 -0.167 0.000 1.100 147 I CA 1.534 62.585 61.300 -0.415 0.000 1.374 147 I CB -0.483 37.168 38.000 -0.582 0.000 1.057 147 I HN 0.462 nan 8.210 nan 0.000 0.413 148 Q N 0.606 120.350 119.800 -0.093 0.000 2.061 148 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 148 Q C 2.135 178.132 176.000 -0.005 0.000 0.984 148 Q CA 1.715 57.496 55.803 -0.037 0.000 0.846 148 Q CB -0.115 28.617 28.738 -0.010 0.000 0.902 148 Q HN 0.556 nan 8.270 nan 0.000 0.421 149 E N -0.255 119.951 120.200 0.010 0.000 2.118 149 E HA -0.170 4.180 4.350 0.000 0.000 0.195 149 E C 2.043 178.678 176.600 0.057 0.000 0.992 149 E CA 1.331 57.754 56.400 0.038 0.000 0.804 149 E CB 0.040 29.769 29.700 0.048 0.000 0.741 149 E HN 0.142 nan 8.360 nan 0.000 0.458 150 V N 1.076 121.020 119.914 0.050 0.000 2.379 150 V HA -0.190 3.930 4.120 0.000 0.000 0.245 150 V C 2.238 178.349 176.094 0.027 0.000 1.044 150 V CA 1.770 64.108 62.300 0.063 0.000 1.036 150 V CB -0.479 31.396 31.823 0.088 0.000 0.664 150 V HN 0.307 nan 8.190 nan 0.000 0.453 151 A N -1.558 121.260 122.820 -0.003 0.000 1.929 151 A HA -0.121 4.199 4.320 0.000 0.000 0.216 151 A C 1.820 179.456 177.584 0.087 0.000 1.176 151 A CA 1.824 53.858 52.037 -0.005 0.000 0.628 151 A CB -0.151 18.831 19.000 -0.031 0.000 0.816 151 A HN 0.550 nan 8.150 nan 0.000 0.444 152 K N -2.874 117.571 120.400 0.074 0.000 5.503 152 K HA -0.201 4.119 4.320 0.000 0.000 0.447 152 K C 0.747 177.383 176.600 0.060 0.000 0.396 152 K CA 1.931 58.267 56.287 0.081 0.000 1.904 152 K CB -1.801 30.773 32.500 0.124 0.000 0.786 152 K HN 0.570 nan 8.250 nan 0.000 0.639 153 T N 0.476 115.071 114.554 0.069 0.000 2.949 153 T HA 0.430 4.780 4.350 0.000 0.000 0.287 153 T C -0.517 174.199 174.700 0.028 0.000 1.034 153 T CA -0.032 62.100 62.100 0.054 0.000 1.018 153 T CB 1.407 70.318 68.868 0.073 0.000 1.135 153 T HN 0.323 nan 8.240 nan 0.000 0.532 154 S N 1.381 117.093 115.700 0.021 0.000 2.563 154 S HA 0.494 4.964 4.470 0.000 0.000 0.294 154 S C 0.025 174.558 174.600 -0.112 0.000 1.279 154 S CA -0.488 57.675 58.200 -0.061 0.000 1.069 154 S CB -0.191 62.951 63.200 -0.096 0.000 0.828 154 S HN 1.051 nan 8.310 nan 0.000 0.497 155 A N 2.818 125.533 122.820 -0.174 0.000 2.454 155 A HA 0.763 5.083 4.320 0.000 0.000 0.302 155 A C -0.611 176.885 177.584 -0.147 0.000 1.079 155 A CA -0.895 51.065 52.037 -0.129 0.000 0.731 155 A CB 0.638 19.604 19.000 -0.057 0.000 1.299 155 A HN 0.670 nan 8.150 nan 0.000 0.413 156 F N 0.595 120.571 119.950 0.044 0.000 2.459 156 F HA 0.451 4.978 4.527 0.000 0.000 0.346 156 F C 0.523 176.320 175.800 -0.006 0.000 1.128 156 F CA 0.119 58.167 58.000 0.080 0.000 1.268 156 F CB 0.634 39.825 39.000 0.318 0.000 1.161 156 F HN 0.335 nan 8.300 nan 0.000 0.583 157 L N 1.242 122.560 121.223 0.158 0.000 2.322 157 L HA 0.496 4.836 4.340 0.000 0.000 0.269 157 L C 0.939 177.878 176.870 0.114 0.000 1.012 157 L CA -0.981 53.835 54.840 -0.040 0.000 0.815 157 L CB 1.494 43.314 42.059 -0.399 0.000 1.295 157 L HN 0.718 nan 8.230 nan 0.000 0.438 158 G N 2.608 111.475 108.800 0.112 0.000 3.455 158 G HA2 0.411 4.371 3.960 0.000 0.000 0.250 158 G HA3 0.411 4.371 3.960 0.000 0.000 0.250 158 G C -0.138 174.880 174.900 0.196 0.000 1.071 158 G CA 0.083 45.314 45.100 0.220 0.000 1.812 158 G HN 0.330 nan 8.290 nan 0.000 0.643 159 I N 0.874 121.491 120.570 0.079 0.000 2.569 159 I HA 0.516 4.686 4.170 0.000 0.000 0.290 159 I C -0.167 175.987 176.117 0.061 0.000 1.088 159 I CA -0.661 60.678 61.300 0.066 0.000 1.047 159 I CB 2.723 40.691 38.000 -0.054 0.000 1.237 159 I HN 0.213 nan 8.210 nan 0.000 0.421 160 T N 0.244 114.865 114.554 0.111 0.000 2.821 160 T HA 0.367 4.717 4.350 0.000 0.000 0.306 160 T C -1.140 173.440 174.700 -0.199 0.000 1.313 160 T CA -0.726 61.376 62.100 0.004 0.000 1.012 160 T CB 2.119 70.867 68.868 -0.200 0.000 1.298 160 T HN 0.643 nan 8.240 nan 0.000 0.502 161 D N -0.488 119.587 120.400 -0.542 0.000 2.788 161 D HA 0.191 4.831 4.640 0.000 0.000 0.289 161 D C 0.594 176.690 176.300 -0.340 0.000 1.340 161 D CA -0.434 53.166 54.000 -0.667 0.000 0.831 161 D CB 0.176 40.165 40.800 -1.352 0.000 1.103 161 D HN 0.775 nan 8.370 nan 0.000 0.476 162 E N -0.074 120.003 120.200 -0.206 0.000 2.150 162 E HA -0.091 4.259 4.350 0.000 0.000 0.193 162 E C 1.868 178.416 176.600 -0.086 0.000 0.985 162 E CA 0.819 57.149 56.400 -0.116 0.000 0.814 162 E CB 0.331 29.993 29.700 -0.065 0.000 0.752 162 E HN 0.132 nan 8.360 nan 0.000 0.466 163 V N 0.554 120.417 119.914 -0.085 0.000 2.323 163 V HA -0.096 4.024 4.120 0.000 0.000 0.244 163 V C 0.942 176.997 176.094 -0.065 0.000 1.041 163 V CA 1.354 63.620 62.300 -0.056 0.000 1.025 163 V CB 0.019 31.819 31.823 -0.039 0.000 0.656 163 V HN 0.156 nan 8.190 nan 0.000 0.451 164 T N 0.381 114.878 114.554 -0.095 0.000 2.985 164 T HA 0.307 4.657 4.350 0.000 0.000 0.315 164 T C -0.667 173.951 174.700 -0.137 0.000 1.001 164 T CA -0.407 61.640 62.100 -0.089 0.000 1.016 164 T CB 1.659 70.489 68.868 -0.064 0.000 0.993 164 T HN 0.295 nan 8.240 nan 0.000 0.454 165 E N 1.913 122.042 120.200 -0.117 0.000 2.652 165 E HA 0.294 4.644 4.350 0.000 0.000 0.255 165 E C 1.429 177.951 176.600 -0.130 0.000 0.952 165 E CA 1.812 58.131 56.400 -0.134 0.000 0.947 165 E CB -0.379 29.279 29.700 -0.070 0.000 0.912 165 E HN 0.927 nan 8.360 nan 0.000 0.489 166 G N 4.149 112.836 108.800 -0.189 0.000 2.268 166 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 166 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 166 G C -0.194 174.670 174.900 -0.060 0.000 1.010 166 G CA 0.246 45.296 45.100 -0.083 0.000 0.618 166 G HN 0.528 nan 8.290 nan 0.000 0.516 167 Q N 0.728 120.439 119.800 -0.150 0.000 2.509 167 Q HA 0.553 4.893 4.340 0.000 0.000 0.230 167 Q C -0.517 175.404 176.000 -0.133 0.000 1.089 167 Q CA -0.382 55.384 55.803 -0.062 0.000 0.901 167 Q CB 0.352 29.061 28.738 -0.050 0.000 1.208 167 Q HN 0.359 nan 8.270 nan 0.000 0.529 168 F N 2.420 122.390 119.950 0.033 0.000 2.443 168 F HA 0.290 4.817 4.527 0.000 0.000 0.353 168 F C 0.741 176.517 175.800 -0.040 0.000 1.101 168 F CA 0.368 58.394 58.000 0.042 0.000 1.226 168 F CB 0.626 39.737 39.000 0.185 0.000 1.140 168 F HN 0.242 nan 8.300 nan 0.000 0.557 169 M N 2.523 122.154 119.600 0.053 0.000 2.593 169 M HA 0.310 4.790 4.480 0.000 0.000 0.290 169 M C -1.118 175.157 176.300 -0.041 0.000 1.244 169 M CA -1.008 54.261 55.300 -0.052 0.000 0.857 169 M CB 1.869 34.470 32.600 0.001 0.000 1.738 169 M HN 0.334 nan 8.290 nan 0.000 0.461 170 Y N 0.184 120.552 120.300 0.113 0.000 2.397 170 Y HA 0.153 4.704 4.550 0.000 0.000 0.335 170 Y C 1.685 177.633 175.900 0.080 0.000 1.213 170 Y CA -0.262 57.893 58.100 0.092 0.000 1.391 170 Y CB 0.238 38.746 38.460 0.081 0.000 1.293 170 Y HN 0.504 nan 8.280 nan 0.000 0.557 171 V N -1.177 118.889 119.914 0.254 0.000 2.867 171 V HA -0.184 3.936 4.120 0.000 0.000 0.260 171 V C 1.235 177.408 176.094 0.131 0.000 1.099 171 V CA 2.001 64.407 62.300 0.178 0.000 1.122 171 V CB -1.443 30.494 31.823 0.189 0.000 0.708 171 V HN 0.935 nan 8.190 nan 0.000 0.490 172 T N -2.267 112.374 114.554 0.145 0.000 3.144 172 T HA 0.536 4.886 4.350 0.000 0.000 0.249 172 T C 0.988 175.755 174.700 0.113 0.000 1.089 172 T CA 0.454 62.606 62.100 0.088 0.000 0.989 172 T CB -0.370 68.518 68.868 0.034 0.000 0.992 172 T HN 1.824 nan 8.240 nan 0.000 0.540 173 G N -0.474 108.426 108.800 0.167 0.000 2.675 173 G HA2 0.444 4.404 3.960 0.000 0.000 0.686 173 G HA3 0.444 4.404 3.960 0.000 0.000 0.686 173 G C 0.018 175.061 174.900 0.238 0.000 1.215 173 G CA -0.563 44.631 45.100 0.157 0.000 0.777 173 G HN 1.889 nan 8.290 nan 0.000 0.638 174 G N 0.083 108.991 108.800 0.179 0.000 2.690 174 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 174 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 174 G C -0.059 174.920 174.900 0.133 0.000 1.277 174 G CA 0.253 45.472 45.100 0.200 0.000 0.799 174 G HN 1.112 nan 8.290 nan 0.000 0.613 175 R N -0.556 119.999 120.500 0.092 0.000 2.637 175 R HA 0.503 4.843 4.340 0.000 0.000 0.269 175 R C 0.889 177.149 176.300 -0.067 0.000 1.089 175 R CA -0.626 55.475 56.100 0.001 0.000 1.177 175 R CB 0.397 30.728 30.300 0.053 0.000 1.091 175 R HN 0.484 nan 8.270 nan 0.000 0.540 176 L N 1.321 122.449 121.223 -0.158 0.000 2.410 176 L HA 0.083 4.423 4.340 0.000 0.000 0.273 176 L C 1.554 178.521 176.870 0.161 0.000 1.152 176 L CA 0.019 54.788 54.840 -0.118 0.000 0.855 176 L CB 0.926 42.959 42.059 -0.042 0.000 1.129 176 L HN 0.869 nan 8.230 nan 0.000 0.463 177 T N -1.016 113.743 114.554 0.342 0.000 3.022 177 T HA 0.075 4.425 4.350 0.000 0.000 0.250 177 T C -0.116 174.753 174.700 0.282 0.000 1.060 177 T CA 0.067 62.330 62.100 0.271 0.000 1.013 177 T CB 0.021 69.049 68.868 0.267 0.000 0.982 177 T HN 0.485 nan 8.240 nan 0.000 0.508 178 Y N 1.720 122.119 120.300 0.165 0.000 2.513 178 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 178 Y C -1.248 174.640 175.900 -0.018 0.000 1.055 178 Y CA -0.928 57.209 58.100 0.062 0.000 1.020 178 Y CB 1.889 40.398 38.460 0.081 0.000 1.301 178 Y HN 0.237 nan 8.280 nan 0.000 0.453 179 S N 3.213 118.209 115.700 -1.174 0.000 2.607 179 S HA 0.533 5.003 4.470 0.000 0.000 0.273 179 S C -1.485 171.913 174.600 -2.003 0.000 1.148 179 S CA -0.882 56.369 58.200 -1.582 0.000 0.833 179 S CB 1.937 64.650 63.200 -0.811 0.000 1.130 179 S HN 0.727 nan 8.310 nan 0.000 0.470 180 N N -0.123 117.054 118.700 -2.540 0.000 2.622 180 N HA 0.293 5.033 4.740 0.000 0.000 0.293 180 N C -1.816 172.961 175.510 -1.222 0.000 1.788 180 N CA -0.453 51.605 53.050 -1.653 0.000 0.860 180 N CB 0.145 37.719 38.487 -1.521 0.000 1.388 180 N HN 0.719 nan 8.380 nan 0.000 0.496 181 W N 1.924 122.793 121.300 -0.717 0.000 2.223 181 W HA 0.157 4.818 4.660 0.000 0.000 0.334 181 W C 1.228 177.599 176.519 -0.246 0.000 1.334 181 W CA -0.427 56.717 57.345 -0.335 0.000 1.246 181 W CB 0.598 29.910 29.460 -0.247 0.000 1.184 181 W HN 0.008 nan 8.180 nan 0.000 0.563 182 K N 3.611 124.088 120.400 0.128 0.000 2.219 182 K HA 0.063 4.383 4.320 0.000 0.000 0.258 182 K C 0.357 176.971 176.600 0.023 0.000 1.008 182 K CA -0.601 55.704 56.287 0.030 0.000 0.928 182 K CB 0.508 33.024 32.500 0.026 0.000 0.983 182 K HN 0.408 nan 8.250 nan 0.000 0.484 183 K N 2.152 122.542 120.400 -0.016 0.000 2.489 183 K HA -0.137 4.184 4.320 0.000 0.000 0.278 183 K C -0.685 175.888 176.600 -0.046 0.000 1.000 183 K CA 0.947 57.215 56.287 -0.033 0.000 1.012 183 K CB 0.229 32.706 32.500 -0.038 0.000 0.903 183 K HN 0.753 nan 8.250 nan 0.000 0.485 184 D N 1.154 121.514 120.400 -0.066 0.000 3.006 184 D HA -0.153 4.488 4.640 0.000 0.000 0.205 184 D C -0.709 175.528 176.300 -0.106 0.000 1.075 184 D CA 1.047 54.997 54.000 -0.083 0.000 1.000 184 D CB -0.490 40.263 40.800 -0.078 0.000 1.097 184 D HN 0.559 nan 8.370 nan 0.000 0.426 185 Q N 0.045 119.773 119.800 -0.120 0.000 2.348 185 Q HA 0.537 4.877 4.340 0.000 0.000 0.271 185 Q C -2.322 173.347 176.000 -0.551 0.000 1.067 185 Q CA -1.459 54.233 55.803 -0.186 0.000 0.839 185 Q CB 2.318 31.063 28.738 0.010 0.000 1.354 185 Q HN 0.088 nan 8.270 nan 0.000 0.447 186 P HA 0.189 nan 4.420 nan 0.000 0.281 186 P C -0.450 176.726 177.300 -0.206 0.000 1.249 186 P CA -0.176 62.602 63.100 -0.538 0.000 0.810 186 P CB 1.116 32.315 31.700 -0.836 0.000 1.008 187 D N -0.693 119.692 120.400 -0.025 0.000 2.520 187 D HA 0.017 4.657 4.640 0.000 0.000 0.223 187 D C 0.128 176.512 176.300 0.141 0.000 1.186 187 D CA -0.152 53.872 54.000 0.039 0.000 0.821 187 D CB -0.864 39.953 40.800 0.028 0.000 1.072 187 D HN 0.311 nan 8.370 nan 0.000 0.518 188 D N 0.096 120.614 120.400 0.196 0.000 2.697 188 D HA -0.234 4.406 4.640 0.000 0.000 0.238 188 D C -0.962 175.514 176.300 0.293 0.000 1.152 188 D CA 0.442 54.579 54.000 0.228 0.000 0.666 188 D CB -1.332 39.557 40.800 0.148 0.000 1.037 188 D HN 0.383 nan 8.370 nan 0.000 0.423 189 W N 0.905 122.283 121.300 0.129 0.000 2.181 189 W HA 0.286 4.946 4.660 -0.000 0.000 0.335 189 W C 0.518 177.071 176.519 0.057 0.000 1.310 189 W CA -0.342 57.065 57.345 0.104 0.000 1.226 189 W CB 0.171 29.695 29.460 0.107 0.000 1.155 189 W HN 0.261 nan 8.180 nan 0.000 0.565 190 Y N 3.291 123.245 120.300 -0.577 0.000 2.507 190 Y HA 0.195 4.745 4.550 0.000 0.000 0.263 190 Y C 2.095 177.200 175.900 -1.324 0.000 1.093 190 Y CA 1.305 58.931 58.100 -0.791 0.000 1.285 190 Y CB 0.031 38.249 38.460 -0.402 0.000 1.115 190 Y HN 0.570 nan 8.280 nan 0.000 0.533 191 G N -0.330 107.350 108.800 -1.867 0.000 2.564 191 G HA2 -0.323 3.637 3.960 0.000 0.000 0.216 191 G HA3 -0.323 3.637 3.960 0.000 0.000 0.216 191 G C 0.979 174.932 174.900 -1.578 0.000 1.124 191 G CA 1.081 45.169 45.100 -1.688 0.000 0.764 191 G HN 0.723 nan 8.290 nan 0.000 0.550 192 H N -1.532 116.710 119.070 -1.380 0.000 2.561 192 H HA 0.262 4.818 4.556 0.000 0.000 0.278 192 H C 2.051 177.157 175.328 -0.370 0.000 1.014 192 H CA -0.063 55.646 56.048 -0.564 0.000 1.211 192 H CB -0.646 28.975 29.762 -0.234 0.000 1.365 192 H HN 0.273 nan 8.280 nan 0.000 0.594 193 G N 0.479 108.986 108.800 -0.489 0.000 2.180 193 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 193 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 193 G C 0.822 175.653 174.900 -0.115 0.000 0.989 193 G CA 0.661 45.592 45.100 -0.282 0.000 0.692 193 G HN 0.529 nan 8.290 nan 0.000 0.526 194 L N 0.274 121.576 121.223 0.132 0.000 2.592 194 L HA 0.449 4.789 4.340 0.000 0.000 0.227 194 L C 1.513 178.369 176.870 -0.024 0.000 1.127 194 L CA 0.501 55.361 54.840 0.034 0.000 0.884 194 L CB -0.250 41.763 42.059 -0.077 0.000 1.065 194 L HN 1.024 nan 8.230 nan 0.000 0.457 195 G N -0.447 108.256 108.800 -0.162 0.000 2.895 195 G HA2 0.236 4.196 3.960 0.000 0.000 0.686 195 G HA3 0.236 4.196 3.960 0.000 0.000 0.686 195 G C 0.129 174.967 174.900 -0.104 0.000 1.108 195 G CA -0.585 44.403 45.100 -0.186 0.000 0.761 195 G HN 0.614 nan 8.290 nan 0.000 0.611 196 G N 0.168 108.934 108.800 -0.058 0.000 2.750 196 G HA2 0.442 4.402 3.960 0.000 0.000 0.228 196 G HA3 0.442 4.402 3.960 0.000 0.000 0.228 196 G C 1.325 176.284 174.900 0.099 0.000 1.367 196 G CA 0.847 46.017 45.100 0.117 0.000 0.871 196 G HN 2.446 nan 8.290 nan 0.000 0.560 197 G N -1.154 107.763 108.800 0.194 0.000 3.137 197 G HA2 0.600 4.560 3.960 0.000 0.000 0.163 197 G HA3 0.600 4.560 3.960 0.000 0.000 0.163 197 G C -0.202 174.892 174.900 0.323 0.000 1.602 197 G CA 0.483 45.720 45.100 0.229 0.000 1.067 197 G HN 0.900 nan 8.290 nan 0.000 0.568 198 E N -0.067 120.286 120.200 0.255 0.000 2.302 198 E HA 0.296 4.646 4.350 0.000 0.000 0.263 198 E C -1.349 175.370 176.600 0.198 0.000 0.897 198 E CA -0.442 56.107 56.400 0.249 0.000 0.809 198 E CB 2.220 32.124 29.700 0.341 0.000 1.270 198 E HN 0.238 nan 8.360 nan 0.000 0.410 199 D N 1.049 121.517 120.400 0.114 0.000 2.469 199 D HA 0.138 4.778 4.640 0.000 0.000 0.213 199 D C -0.198 176.121 176.300 0.033 0.000 1.135 199 D CA 0.148 54.165 54.000 0.029 0.000 0.834 199 D CB 0.461 41.218 40.800 -0.072 0.000 1.009 199 D HN 0.243 nan 8.370 nan 0.000 0.507 200 c N 0.208 118.850 118.600 0.070 0.000 2.486 200 c HA 0.738 5.308 4.570 0.000 0.000 0.348 200 c C 0.102 174.326 174.090 0.223 0.000 1.203 200 c CA -0.645 55.650 56.329 -0.058 0.000 1.911 200 c CB 2.182 44.496 42.510 -0.326 0.000 2.340 200 c HN -0.090 nan 8.230 nan 0.000 0.511 201 V N 1.164 121.161 119.914 0.139 0.000 2.735 201 V HA 0.606 4.726 4.120 0.000 0.000 0.310 201 V C -0.752 175.386 176.094 0.074 0.000 1.061 201 V CA -0.459 61.887 62.300 0.078 0.000 0.913 201 V CB 1.748 33.444 31.823 -0.212 0.000 1.005 201 V HN 1.122 nan 8.190 nan 0.000 0.428 202 H N 1.758 120.708 119.070 -0.200 0.000 2.961 202 H HA 0.758 5.314 4.556 0.000 0.000 0.371 202 H C -1.263 173.848 175.328 -0.363 0.000 1.190 202 H CA -1.042 54.762 56.048 -0.406 0.000 1.138 202 H CB 1.423 30.644 29.762 -0.901 0.000 1.816 202 H HN 0.484 nan 8.280 nan 0.000 0.551 203 I N 3.232 123.601 120.570 -0.335 0.000 2.428 203 I HA 0.308 4.478 4.170 0.000 0.000 0.289 203 I C 0.408 176.445 176.117 -0.134 0.000 1.019 203 I CA -0.852 60.328 61.300 -0.200 0.000 1.351 203 I CB 1.222 39.157 38.000 -0.107 0.000 1.412 203 I HN 0.584 nan 8.210 nan 0.000 0.513 204 V N 1.985 121.844 119.914 -0.091 0.000 3.229 204 V HA 0.477 4.597 4.120 0.000 0.000 0.310 204 V C -0.132 175.961 176.094 -0.001 0.000 1.206 204 V CA -1.106 61.176 62.300 -0.030 0.000 1.051 204 V CB 1.177 32.980 31.823 -0.034 0.000 1.183 204 V HN 0.524 nan 8.190 nan 0.000 0.466 205 D N 1.534 121.941 120.400 0.012 0.000 2.525 205 D HA 0.068 4.708 4.640 0.000 0.000 0.235 205 D C 0.794 177.096 176.300 0.004 0.000 1.137 205 D CA 1.887 55.893 54.000 0.011 0.000 0.868 205 D CB 0.133 40.942 40.800 0.015 0.000 1.180 205 D HN 0.966 nan 8.370 nan 0.000 0.465 206 N N 0.659 119.362 118.700 0.004 0.000 3.002 206 N HA -0.188 4.552 4.740 0.000 0.000 0.229 206 N C 0.915 176.424 175.510 -0.001 0.000 0.927 206 N CA 2.038 55.087 53.050 -0.002 0.000 0.980 206 N CB -1.082 37.398 38.487 -0.010 0.000 1.077 206 N HN 0.723 nan 8.380 nan 0.000 0.572 207 G N -1.132 107.677 108.800 0.014 0.000 2.189 207 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 207 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 207 G C 0.232 175.170 174.900 0.064 0.000 0.975 207 G CA 0.696 45.821 45.100 0.042 0.000 0.644 207 G HN 0.491 nan 8.290 nan 0.000 0.537 208 L N -0.929 120.301 121.223 0.012 0.000 2.476 208 L HA 0.491 4.831 4.340 0.000 0.000 0.255 208 L C 0.747 177.703 176.870 0.143 0.000 1.218 208 L CA -0.581 54.241 54.840 -0.031 0.000 0.819 208 L CB 0.240 42.271 42.059 -0.046 0.000 1.119 208 L HN 0.133 nan 8.230 nan 0.000 0.485 209 W N 0.202 121.367 121.300 -0.225 0.000 2.627 209 W HA 0.473 5.133 4.660 0.000 0.000 0.339 209 W C -0.410 176.037 176.519 -0.119 0.000 1.058 209 W CA -0.913 56.250 57.345 -0.303 0.000 1.223 209 W CB 0.805 29.907 29.460 -0.597 0.000 1.389 209 W HN 0.305 nan 8.180 nan 0.000 0.541 210 N N 1.694 120.386 118.700 -0.013 0.000 2.264 210 N HA 0.115 4.855 4.740 0.000 0.000 0.288 210 N C -1.358 174.227 175.510 0.124 0.000 1.094 210 N CA -0.572 52.502 53.050 0.040 0.000 0.817 210 N CB 2.254 40.659 38.487 -0.136 0.000 1.604 210 N HN 0.348 nan 8.380 nan 0.000 0.473 211 D N -0.078 120.490 120.400 0.280 0.000 2.256 211 D HA 0.405 5.046 4.640 0.000 0.000 0.250 211 D C -0.675 175.852 176.300 0.377 0.000 1.093 211 D CA 0.190 54.395 54.000 0.342 0.000 0.882 211 D CB 1.690 42.688 40.800 0.330 0.000 1.185 211 D HN 0.269 nan 8.370 nan 0.000 0.437 212 D N 0.011 120.666 120.400 0.426 0.000 2.652 212 D HA 0.224 4.865 4.640 0.000 0.000 0.285 212 D C -1.020 175.440 176.300 0.267 0.000 1.173 212 D CA -0.660 53.580 54.000 0.401 0.000 0.981 212 D CB 2.347 43.439 40.800 0.486 0.000 1.440 212 D HN 0.265 nan 8.370 nan 0.000 0.485 213 S N -0.046 115.688 115.700 0.057 0.000 2.533 213 S HA 0.056 4.526 4.470 0.000 0.000 0.282 213 S C 1.412 176.071 174.600 0.099 0.000 1.304 213 S CA -0.414 57.733 58.200 -0.088 0.000 1.063 213 S CB -0.018 62.864 63.200 -0.529 0.000 0.881 213 S HN 0.495 nan 8.310 nan 0.000 0.493 214 c N 4.385 123.015 118.600 0.049 0.000 2.466 214 c HA 0.021 4.591 4.570 0.000 0.000 0.283 214 c C 2.445 176.595 174.090 0.101 0.000 1.472 214 c CA -0.107 56.232 56.329 0.015 0.000 1.765 214 c CB -1.241 41.220 42.510 -0.083 0.000 1.724 214 c HN 0.795 nan 8.230 nan 0.000 0.560 215 Q N 0.557 120.388 119.800 0.052 0.000 2.331 215 Q HA 0.100 4.441 4.340 0.000 0.000 0.203 215 Q C 1.050 177.063 176.000 0.022 0.000 0.944 215 Q CA 0.515 56.332 55.803 0.023 0.000 0.892 215 Q CB -0.108 28.604 28.738 -0.043 0.000 0.983 215 Q HN 0.681 nan 8.270 nan 0.000 0.482 216 R N 2.485 122.996 120.500 0.018 0.000 2.491 216 R HA 0.125 4.465 4.340 0.000 0.000 0.283 216 R C -2.171 174.009 176.300 -0.200 0.000 1.072 216 R CA -1.274 54.720 56.100 -0.177 0.000 1.048 216 R CB 0.192 30.274 30.300 -0.363 0.000 0.983 216 R HN -0.006 nan 8.270 nan 0.000 0.450 217 P HA 0.123 nan 4.420 nan 0.000 0.287 217 P C -1.390 175.571 177.300 -0.564 0.000 1.294 217 P CA 0.098 63.058 63.100 -0.233 0.000 0.776 217 P CB 0.577 32.191 31.700 -0.143 0.000 0.889 218 Y N -0.141 120.015 120.300 -0.240 0.000 2.602 218 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 218 Y C 1.149 176.960 175.900 -0.148 0.000 1.029 218 Y CA -0.923 56.929 58.100 -0.414 0.000 1.080 218 Y CB 1.749 39.578 38.460 -1.051 0.000 1.284 218 Y HN 0.137 nan 8.280 nan 0.000 0.485 219 T N 2.210 116.818 114.554 0.091 0.000 2.871 219 T HA 0.235 4.585 4.350 0.000 0.000 0.296 219 T C -0.011 174.742 174.700 0.089 0.000 0.998 219 T CA -0.194 61.949 62.100 0.071 0.000 1.162 219 T CB 0.053 68.949 68.868 0.046 0.000 0.947 219 T HN 0.620 nan 8.240 nan 0.000 0.536 220 A N 3.939 126.807 122.820 0.080 0.000 2.347 220 A HA 0.528 4.848 4.320 0.000 0.000 0.287 220 A C -0.118 177.482 177.584 0.026 0.000 1.199 220 A CA -0.532 51.552 52.037 0.078 0.000 0.851 220 A CB 0.160 19.195 19.000 0.058 0.000 1.118 220 A HN 0.693 nan 8.150 nan 0.000 0.525 221 V N 3.472 123.403 119.914 0.028 0.000 2.409 221 V HA 0.244 4.364 4.120 0.000 0.000 0.290 221 V C -0.147 175.948 176.094 0.003 0.000 1.017 221 V CA -0.655 61.650 62.300 0.007 0.000 0.841 221 V CB 0.962 32.767 31.823 -0.030 0.000 1.003 221 V HN 1.023 nan 8.190 nan 0.000 0.426 222 c N 3.622 122.215 118.600 -0.011 0.000 2.351 222 c HA 0.667 5.237 4.570 0.000 0.000 0.359 222 c C 0.330 174.263 174.090 -0.261 0.000 1.193 222 c CA -0.544 55.678 56.329 -0.178 0.000 2.270 222 c CB 1.141 43.496 42.510 -0.258 0.000 2.369 222 c HN 0.944 nan 8.230 nan 0.000 0.553 223 E N 0.350 120.235 120.200 -0.526 0.000 2.212 223 E HA 0.672 5.022 4.350 0.000 0.000 0.268 223 E C -1.841 174.096 176.600 -1.104 0.000 0.902 223 E CA -0.331 55.740 56.400 -0.548 0.000 0.779 223 E CB 1.041 30.659 29.700 -0.137 0.000 1.172 223 E HN 0.546 nan 8.360 nan 0.000 0.409 224 F N 2.795 122.389 119.950 -0.593 0.000 2.551 224 F HA 0.409 4.937 4.527 0.001 0.000 0.316 224 F C -2.143 173.459 175.800 -0.330 0.000 1.089 224 F CA -2.312 55.384 58.000 -0.507 0.000 0.915 224 F CB 1.659 40.158 39.000 -0.835 0.000 1.186 224 F HN 0.337 nan 8.300 nan 0.000 0.456 225 P HA 0.110 nan 4.420 nan 0.000 0.266 225 P C -0.437 176.922 177.300 0.098 0.000 1.193 225 P CA -0.036 63.079 63.100 0.026 0.000 0.770 225 P CB 0.454 32.178 31.700 0.040 0.000 0.836 226 A N 0.000 122.851 122.820 0.052 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.078 52.037 0.068 0.000 0.836 226 A CB 0.000 19.016 19.000 0.027 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486