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_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 1.740 122.309 120.570 -0.002 0.000 2.118 74 I HA -0.254 3.916 4.170 0.000 0.000 0.241 74 I C 2.192 178.308 176.117 -0.002 0.000 1.070 74 I CA 2.496 63.795 61.300 -0.002 0.000 1.327 74 I CB -1.731 36.268 38.000 -0.001 0.000 1.034 74 I HN 0.611 nan 8.210 nan 0.000 0.405 75 E N 0.213 120.412 120.200 -0.002 0.000 2.204 75 E HA -0.133 4.217 4.350 0.000 0.000 0.195 75 E C 2.336 178.935 176.600 -0.002 0.000 0.990 75 E CA 0.844 57.242 56.400 -0.002 0.000 0.821 75 E CB -0.021 29.678 29.700 -0.002 0.000 0.750 75 E HN 0.301 nan 8.360 nan 0.000 0.477 76 V N 1.420 121.332 119.914 -0.002 0.000 2.323 76 V HA -0.234 3.886 4.120 0.000 0.000 0.244 76 V C 2.062 178.154 176.094 -0.003 0.000 1.041 76 V CA 1.632 63.931 62.300 -0.002 0.000 1.025 76 V CB -0.318 31.503 31.823 -0.002 0.000 0.656 76 V HN 0.172 nan 8.190 nan 0.000 0.451 77 K N -0.309 120.090 120.400 -0.002 0.000 2.063 77 K HA -0.197 4.123 4.320 0.000 0.000 0.208 77 K C 2.107 178.705 176.600 -0.003 0.000 1.048 77 K CA 1.414 57.699 56.287 -0.003 0.000 0.928 77 K CB -0.390 32.109 32.500 -0.002 0.000 0.713 77 K HN 0.241 nan 8.250 nan 0.000 0.442 78 L N 1.050 122.271 121.223 -0.003 0.000 2.046 78 L HA -0.108 4.232 4.340 0.000 0.000 0.208 78 L C 2.196 179.064 176.870 -0.003 0.000 1.077 78 L CA 1.695 56.533 54.840 -0.003 0.000 0.747 78 L CB -0.636 41.422 42.059 -0.002 0.000 0.896 78 L HN 0.113 nan 8.230 nan 0.000 0.432 79 A N -0.617 122.201 122.820 -0.003 0.000 1.930 79 A HA -0.251 4.069 4.320 0.000 0.000 0.217 79 A C 2.172 179.754 177.584 -0.004 0.000 1.175 79 A CA 1.750 53.784 52.037 -0.004 0.000 0.627 79 A CB -0.931 18.067 19.000 -0.003 0.000 0.815 79 A HN 0.612 nan 8.150 nan 0.000 0.443 80 N N -0.432 118.266 118.700 -0.004 0.000 2.142 80 N HA -0.115 4.625 4.740 0.000 0.000 0.186 80 N C 1.733 177.240 175.510 -0.005 0.000 1.023 80 N CA 2.000 55.047 53.050 -0.004 0.000 0.852 80 N CB -0.345 38.139 38.487 -0.004 0.000 0.998 80 N HN 0.478 nan 8.380 nan 0.000 0.424 81 M N -0.059 119.539 119.600 -0.004 0.000 2.279 81 M HA -0.128 4.352 4.480 0.000 0.000 0.264 81 M C 2.006 178.303 176.300 -0.005 0.000 1.062 81 M CA 1.223 56.520 55.300 -0.005 0.000 1.099 81 M CB -0.213 32.385 32.600 -0.004 0.000 1.394 81 M HN 0.318 nan 8.290 nan 0.000 0.426 82 E N 0.494 120.691 120.200 -0.005 0.000 2.106 82 E HA -0.162 4.188 4.350 0.000 0.000 0.192 82 E C 1.932 178.528 176.600 -0.006 0.000 0.984 82 E CA 1.318 57.715 56.400 -0.005 0.000 0.806 82 E CB 0.079 29.776 29.700 -0.005 0.000 0.750 82 E HN 0.481 nan 8.360 nan 0.000 0.458 83 A N 1.002 123.819 122.820 -0.006 0.000 1.929 83 A HA -0.156 4.164 4.320 0.000 0.000 0.216 83 A C 1.987 179.566 177.584 -0.008 0.000 1.176 83 A CA 1.199 53.232 52.037 -0.007 0.000 0.628 83 A CB -0.357 18.639 19.000 -0.007 0.000 0.816 83 A HN 0.190 nan 8.150 nan 0.000 0.444 84 E N 0.111 120.306 120.200 -0.007 0.000 2.051 84 E HA -0.166 4.184 4.350 0.000 0.000 0.192 84 E C 2.007 178.602 176.600 -0.009 0.000 0.991 84 E CA 1.239 57.634 56.400 -0.008 0.000 0.799 84 E CB -0.413 29.283 29.700 -0.007 0.000 0.748 84 E HN 0.721 nan 8.360 nan 0.000 0.449 85 I N 1.839 122.404 120.570 -0.008 0.000 2.179 85 I HA -0.277 3.893 4.170 0.000 0.000 0.242 85 I C 2.029 178.139 176.117 -0.011 0.000 1.088 85 I CA 0.922 62.216 61.300 -0.009 0.000 1.357 85 I CB -0.343 37.652 38.000 -0.008 0.000 1.051 85 I HN 0.027 nan 8.210 nan 0.000 0.409 86 N N 0.272 118.966 118.700 -0.010 0.000 2.223 86 N HA -0.132 4.608 4.740 0.000 0.000 0.185 86 N C 1.833 177.334 175.510 -0.014 0.000 1.016 86 N CA 1.628 54.671 53.050 -0.012 0.000 0.863 86 N CB -0.503 37.977 38.487 -0.011 0.000 0.983 86 N HN 0.334 nan 8.380 nan 0.000 0.429 87 T N 1.621 116.166 114.554 -0.013 0.000 2.777 87 T HA 0.052 4.402 4.350 0.000 0.000 0.266 87 T C 2.123 176.813 174.700 -0.018 0.000 1.040 87 T CA 0.486 62.577 62.100 -0.015 0.000 1.141 87 T CB -0.098 68.762 68.868 -0.013 0.000 0.868 87 T HN 0.137 nan 8.240 nan 0.000 0.444 88 L N 0.390 121.603 121.223 -0.016 0.000 2.141 88 L HA -0.069 4.271 4.340 0.000 0.000 0.209 88 L C 2.569 179.426 176.870 -0.023 0.000 1.094 88 L CA 1.267 56.096 54.840 -0.019 0.000 0.763 88 L CB -0.379 41.671 42.059 -0.015 0.000 0.908 88 L HN 0.223 nan 8.230 nan 0.000 0.437 89 K N -0.473 119.914 120.400 -0.021 0.000 2.057 89 K HA -0.110 4.211 4.320 0.000 0.000 0.207 89 K C 2.268 178.850 176.600 -0.029 0.000 1.049 89 K CA 1.590 57.863 56.287 -0.023 0.000 0.931 89 K CB -0.146 32.343 32.500 -0.019 0.000 0.714 89 K HN 0.143 nan 8.250 nan 0.000 0.440 90 S N 1.173 116.857 115.700 -0.027 0.000 2.383 90 S HA -0.087 4.383 4.470 0.000 0.000 0.227 90 S C 1.682 176.260 174.600 -0.037 0.000 1.026 90 S CA 1.126 59.307 58.200 -0.031 0.000 0.981 90 S CB -0.047 63.137 63.200 -0.026 0.000 0.818 90 S HN 0.264 nan 8.310 nan 0.000 0.472 91 K N 0.680 121.059 120.400 -0.035 0.000 2.097 91 K HA -0.015 4.305 4.320 0.000 0.000 0.205 91 K C 2.060 178.627 176.600 -0.055 0.000 1.050 91 K CA 0.863 57.126 56.287 -0.040 0.000 0.938 91 K CB -0.348 32.134 32.500 -0.031 0.000 0.718 91 K HN 0.205 nan 8.250 nan 0.000 0.442 92 L N 1.933 123.122 121.223 -0.056 0.000 2.109 92 L HA -0.108 4.232 4.340 0.000 0.000 0.207 92 L C 2.254 179.068 176.870 -0.093 0.000 1.086 92 L CA 1.681 56.474 54.840 -0.077 0.000 0.760 92 L CB -0.419 41.604 42.059 -0.061 0.000 0.910 92 L HN 0.175 nan 8.230 nan 0.000 0.437 93 E N -0.627 119.532 120.200 -0.069 0.000 2.051 93 E HA -0.279 4.071 4.350 0.000 0.000 0.192 93 E C 2.195 178.747 176.600 -0.080 0.000 0.991 93 E CA 1.651 58.011 56.400 -0.067 0.000 0.799 93 E CB -0.285 29.386 29.700 -0.047 0.000 0.748 93 E HN 0.440 nan 8.360 nan 0.000 0.449 94 L N 1.079 122.257 121.223 -0.074 0.000 2.046 94 L HA -0.145 4.195 4.340 0.000 0.000 0.208 94 L C 2.296 179.108 176.870 -0.096 0.000 1.077 94 L CA 2.255 57.050 54.840 -0.075 0.000 0.747 94 L CB -0.955 41.068 42.059 -0.060 0.000 0.896 94 L HN 0.112 nan 8.230 nan 0.000 0.432 95 T N -0.070 114.404 114.554 -0.132 0.000 2.684 95 T HA -0.199 4.151 4.350 0.000 0.000 0.267 95 T C 1.713 176.168 174.700 -0.409 0.000 1.036 95 T CA 2.085 64.041 62.100 -0.241 0.000 1.148 95 T CB -0.508 68.194 68.868 -0.277 0.000 0.863 95 T HN 0.534 nan 8.240 nan 0.000 0.436 96 N N 0.303 118.823 118.700 -0.301 0.000 2.120 96 N HA -0.060 4.680 4.740 0.000 0.000 0.188 96 N C 2.013 177.456 175.510 -0.111 0.000 1.024 96 N CA 0.850 53.759 53.050 -0.234 0.000 0.852 96 N CB -0.005 38.398 38.487 -0.140 0.000 1.003 96 N HN 0.349 nan 8.380 nan 0.000 0.424 97 K N 0.621 120.968 120.400 -0.087 0.000 2.032 97 K HA -0.150 4.170 4.320 0.000 0.000 0.209 97 K C 2.004 178.600 176.600 -0.006 0.000 1.048 97 K CA 0.930 57.183 56.287 -0.056 0.000 0.927 97 K CB -0.302 32.157 32.500 -0.069 0.000 0.712 97 K HN 0.100 nan 8.250 nan 0.000 0.441 98 L N 1.034 122.268 121.223 0.018 0.000 2.046 98 L HA -0.185 4.155 4.340 0.000 0.000 0.208 98 L C 2.023 179.033 176.870 0.234 0.000 1.077 98 L CA 1.833 56.744 54.840 0.118 0.000 0.747 98 L CB -0.549 41.582 42.059 0.121 0.000 0.896 98 L HN 0.272 nan 8.230 nan 0.000 0.432 99 H N -1.042 118.027 119.070 -0.001 0.000 2.353 99 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 99 H C 2.105 177.393 175.328 -0.067 0.000 1.090 99 H CA 0.778 56.815 56.048 -0.017 0.000 1.327 99 H CB 0.050 29.795 29.762 -0.029 0.000 1.383 99 H HN 0.552 nan 8.280 nan 0.000 0.508 100 A N 1.227 124.043 122.820 -0.007 0.000 1.902 100 A HA -0.189 4.131 4.320 0.000 0.000 0.217 100 A C 2.149 179.565 177.584 -0.279 0.000 1.181 100 A CA 1.197 53.035 52.037 -0.330 0.000 0.623 100 A CB -0.855 17.870 19.000 -0.457 0.000 0.818 100 A HN 0.410 nan 8.150 nan 0.000 0.443 101 F N 2.127 121.946 119.950 -0.219 0.000 2.095 101 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 101 F C 2.745 178.477 175.800 -0.114 0.000 1.104 101 F CA 2.137 60.044 58.000 -0.156 0.000 1.232 101 F CB -0.421 38.523 39.000 -0.093 0.000 0.987 101 F HN 0.311 nan 8.300 nan 0.000 0.475 102 S N -0.118 115.560 115.700 -0.036 0.000 2.447 102 S HA -0.192 4.278 4.470 0.000 0.000 0.233 102 S C 1.855 176.373 174.600 -0.136 0.000 1.006 102 S CA 1.232 59.356 58.200 -0.126 0.000 0.957 102 S CB -0.790 62.393 63.200 -0.029 0.000 0.773 102 S HN 0.524 nan 8.310 nan 0.000 0.507 103 M N 0.947 120.480 119.600 -0.113 0.000 2.618 103 M HA 0.220 4.700 4.480 0.000 0.000 0.240 103 M C 1.510 177.780 176.300 -0.049 0.000 1.123 103 M CA 0.617 55.896 55.300 -0.036 0.000 1.060 103 M CB -0.122 32.515 32.600 0.061 0.000 1.535 103 M HN 0.647 nan 8.290 nan 0.000 0.507 104 G N 1.617 110.309 108.800 -0.179 0.000 2.141 104 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 104 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 104 G C 0.091 174.903 174.900 -0.147 0.000 0.984 104 G CA -0.126 44.880 45.100 -0.156 0.000 0.660 104 G HN 0.478 nan 8.290 nan 0.000 0.525 105 K N 0.968 121.179 120.400 -0.315 0.000 2.416 105 K HA 0.268 4.588 4.320 0.000 0.000 0.283 105 K C 0.390 176.913 176.600 -0.128 0.000 1.037 105 K CA -0.091 55.996 56.287 -0.334 0.000 0.995 105 K CB 0.269 32.269 32.500 -0.835 0.000 0.938 105 K HN 0.035 nan 8.250 nan 0.000 0.475 106 K N 2.132 122.513 120.400 -0.031 0.000 2.118 106 K HA 0.132 4.452 4.320 0.000 0.000 0.264 106 K C -0.205 176.407 176.600 0.019 0.000 1.000 106 K CA -0.435 55.856 56.287 0.007 0.000 0.929 106 K CB 1.407 33.923 32.500 0.026 0.000 1.021 106 K HN 0.559 nan 8.250 nan 0.000 0.463 107 S N 0.558 116.278 115.700 0.034 0.000 2.575 107 S HA 0.111 4.581 4.470 0.000 0.000 0.295 107 S C 1.250 175.864 174.600 0.024 0.000 1.267 107 S CA 0.944 59.161 58.200 0.029 0.000 1.074 107 S CB -0.148 63.071 63.200 0.030 0.000 0.829 107 S HN 0.827 nan 8.310 nan 0.000 0.497 108 G N 2.852 111.665 108.800 0.021 0.000 2.180 108 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 108 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 108 G C -0.074 174.843 174.900 0.028 0.000 0.989 108 G CA 0.671 45.784 45.100 0.022 0.000 0.692 108 G HN 0.611 nan 8.290 nan 0.000 0.526 109 K N 0.074 120.497 120.400 0.037 0.000 2.340 109 K HA 0.483 4.803 4.320 0.000 0.000 0.244 109 K C 0.504 177.144 176.600 0.065 0.000 0.973 109 K CA -0.917 55.394 56.287 0.040 0.000 0.828 109 K CB 1.633 34.156 32.500 0.040 0.000 1.226 109 K HN 0.338 nan 8.250 nan 0.000 0.437 110 K N 1.181 121.584 120.400 0.005 0.000 2.258 110 K HA 0.260 4.580 4.320 0.000 0.000 0.264 110 K C -0.568 175.960 176.600 -0.121 0.000 1.007 110 K CA -0.213 56.030 56.287 -0.073 0.000 0.941 110 K CB 0.189 32.548 32.500 -0.235 0.000 0.966 110 K HN 0.455 nan 8.250 nan 0.000 0.480 111 F N -1.029 118.680 119.950 -0.403 0.000 2.613 111 F HA 0.648 5.175 4.527 0.000 0.000 0.314 111 F C -1.554 173.936 175.800 -0.517 0.000 1.075 111 F CA -1.815 55.948 58.000 -0.396 0.000 0.945 111 F CB 0.878 39.825 39.000 -0.088 0.000 1.310 111 F HN 0.318 nan 8.300 nan 0.000 0.467 112 F N 1.261 121.270 119.950 0.099 0.000 2.492 112 F HA 0.812 5.339 4.527 -0.000 0.000 0.327 112 F C -0.426 175.437 175.800 0.105 0.000 1.079 112 F CA -1.264 56.733 58.000 -0.005 0.000 0.967 112 F CB 2.128 41.129 39.000 0.000 0.000 1.169 112 F HN 0.434 nan 8.300 nan 0.000 0.472 113 V N 0.703 120.764 119.914 0.245 0.000 2.888 113 V HA 0.739 4.859 4.120 0.000 0.000 0.309 113 V C -0.542 175.617 176.094 0.108 0.000 1.114 113 V CA -0.672 61.757 62.300 0.216 0.000 0.940 113 V CB 2.065 34.068 31.823 0.300 0.000 1.021 113 V HN 0.853 nan 8.190 nan 0.000 0.426 114 T N 1.115 115.672 114.554 0.005 0.000 2.883 114 T HA 0.415 4.765 4.350 0.000 0.000 0.301 114 T C -0.004 174.615 174.700 -0.136 0.000 1.158 114 T CA -0.293 61.741 62.100 -0.110 0.000 1.007 114 T CB 1.700 70.394 68.868 -0.289 0.000 1.186 114 T HN 0.892 nan 8.240 nan 0.000 0.499 115 N N 1.176 119.831 118.700 -0.076 0.000 2.203 115 N HA 0.104 4.844 4.740 0.000 0.000 0.207 115 N C 0.165 175.737 175.510 0.104 0.000 1.130 115 N CA 0.086 53.155 53.050 0.033 0.000 0.861 115 N CB -0.631 37.889 38.487 0.055 0.000 1.005 115 N HN 0.921 nan 8.380 nan 0.000 0.507 116 H N -0.928 118.171 119.070 0.049 0.000 2.899 116 H HA -0.163 4.393 4.556 -0.000 0.000 0.282 116 H C -0.653 174.696 175.328 0.034 0.000 1.198 116 H CA 1.226 57.298 56.048 0.040 0.000 1.140 116 H CB -1.652 28.129 29.762 0.032 0.000 1.317 116 H HN 0.534 nan 8.280 nan 0.000 0.375 117 E N 1.100 121.358 120.200 0.096 0.000 2.216 117 E HA 0.366 4.716 4.350 0.000 0.000 0.279 117 E C -0.113 176.523 176.600 0.061 0.000 0.997 117 E CA -0.824 55.619 56.400 0.072 0.000 0.817 117 E CB 0.882 30.615 29.700 0.055 0.000 1.096 117 E HN 0.262 nan 8.360 nan 0.000 0.393 118 R N 4.109 124.636 120.500 0.044 0.000 2.368 118 R HA 0.491 4.831 4.340 0.000 0.000 0.302 118 R C -0.109 176.207 176.300 0.028 0.000 1.002 118 R CA -0.198 55.918 56.100 0.027 0.000 0.929 118 R CB 1.134 31.423 30.300 -0.017 0.000 1.073 118 R HN 0.566 nan 8.270 nan 0.000 0.464 119 M N 0.244 119.884 119.600 0.066 0.000 2.732 119 M HA 0.500 4.980 4.480 0.000 0.000 0.272 119 M C -2.983 173.438 176.300 0.202 0.000 1.203 119 M CA -2.484 52.867 55.300 0.084 0.000 0.841 119 M CB 2.316 34.956 32.600 0.067 0.000 1.685 119 M HN 0.140 nan 8.290 nan 0.000 0.492 120 P HA 0.133 nan 4.420 nan 0.000 0.269 120 P C -0.011 177.394 177.300 0.175 0.000 1.215 120 P CA -0.188 63.048 63.100 0.226 0.000 0.780 120 P CB 0.296 32.051 31.700 0.092 0.000 0.898 121 F N 2.642 122.480 119.950 -0.187 0.000 2.120 121 F HA -0.291 4.236 4.527 0.000 0.000 0.300 121 F C 2.235 177.886 175.800 -0.248 0.000 1.095 121 F CA 2.598 60.238 58.000 -0.600 0.000 1.249 121 F CB -0.836 37.580 39.000 -0.973 0.000 0.995 121 F HN 0.316 nan 8.300 nan 0.000 0.480 122 S N -0.033 115.589 115.700 -0.130 0.000 2.374 122 S HA -0.237 4.233 4.470 0.000 0.000 0.227 122 S C 2.018 176.504 174.600 -0.190 0.000 1.037 122 S CA 1.246 59.355 58.200 -0.152 0.000 1.024 122 S CB -0.574 62.606 63.200 -0.033 0.000 0.861 122 S HN 0.342 nan 8.310 nan 0.000 0.456 123 K N 1.243 121.569 120.400 -0.123 0.000 2.057 123 K HA 0.131 4.452 4.320 0.000 0.000 0.206 123 K C 2.340 178.864 176.600 -0.127 0.000 1.050 123 K CA 1.090 57.324 56.287 -0.088 0.000 0.935 123 K CB -1.231 31.254 32.500 -0.026 0.000 0.715 123 K HN 0.412 nan 8.250 nan 0.000 0.439 124 V N 2.042 121.852 119.914 -0.172 0.000 2.287 124 V HA -0.244 3.876 4.120 0.000 0.000 0.248 124 V C 2.589 178.519 176.094 -0.275 0.000 1.053 124 V CA 1.772 63.965 62.300 -0.178 0.000 1.027 124 V CB -0.450 31.275 31.823 -0.163 0.000 0.646 124 V HN 0.354 nan 8.190 nan 0.000 0.447 125 K N 0.010 120.128 120.400 -0.470 0.000 2.063 125 K HA -0.193 4.127 4.320 0.000 0.000 0.208 125 K C 2.235 178.706 176.600 -0.215 0.000 1.048 125 K CA 1.599 57.643 56.287 -0.405 0.000 0.928 125 K CB -0.324 31.868 32.500 -0.514 0.000 0.713 125 K HN 0.449 nan 8.250 nan 0.000 0.442 126 A N 1.188 123.904 122.820 -0.173 0.000 1.902 126 A HA -0.153 4.167 4.320 0.000 0.000 0.217 126 A C 2.000 179.540 177.584 -0.073 0.000 1.181 126 A CA 1.222 53.200 52.037 -0.100 0.000 0.623 126 A CB -0.551 18.403 19.000 -0.076 0.000 0.818 126 A HN 0.366 nan 8.150 nan 0.000 0.443 127 L N -0.105 121.074 121.223 -0.073 0.000 2.017 127 L HA -0.140 4.201 4.340 0.000 0.000 0.208 127 L C 2.398 179.249 176.870 -0.031 0.000 1.073 127 L CA 2.173 56.991 54.840 -0.038 0.000 0.745 127 L CB -1.076 40.967 42.059 -0.027 0.000 0.894 127 L HN 0.454 nan 8.230 nan 0.000 0.432 128 c N -1.226 117.331 118.600 -0.073 0.000 2.440 128 c HA -0.098 4.472 4.570 0.000 0.000 0.278 128 c C 3.186 177.236 174.090 -0.067 0.000 1.295 128 c CA 1.067 57.343 56.329 -0.088 0.000 1.738 128 c CB -1.112 41.299 42.510 -0.165 0.000 1.987 128 c HN 0.741 nan 8.230 nan 0.000 0.492 129 S N 0.388 116.047 115.700 -0.068 0.000 2.382 129 S HA -0.214 4.256 4.470 0.000 0.000 0.228 129 S C 1.935 176.531 174.600 -0.006 0.000 1.027 129 S CA 1.832 60.006 58.200 -0.043 0.000 0.991 129 S CB -0.407 62.763 63.200 -0.050 0.000 0.823 129 S HN 0.747 nan 8.310 nan 0.000 0.469 130 E N 0.116 120.316 120.200 -0.002 0.000 2.153 130 E HA -0.079 4.271 4.350 0.000 0.000 0.194 130 E C 1.535 178.164 176.600 0.048 0.000 0.988 130 E CA 1.000 57.410 56.400 0.017 0.000 0.811 130 E CB -0.116 29.591 29.700 0.011 0.000 0.746 130 E HN 0.566 nan 8.360 nan 0.000 0.466 131 L N -0.184 121.086 121.223 0.079 0.000 2.591 131 L HA 0.187 4.527 4.340 0.000 0.000 0.228 131 L C 0.362 177.370 176.870 0.231 0.000 1.133 131 L CA -0.161 54.776 54.840 0.163 0.000 0.880 131 L CB 0.201 42.417 42.059 0.262 0.000 1.033 131 L HN 0.055 nan 8.230 nan 0.000 0.450 132 R N 0.033 120.611 120.500 0.131 0.000 3.656 132 R HA -0.133 4.207 4.340 0.000 0.000 0.297 132 R C 0.064 176.442 176.300 0.130 0.000 1.166 132 R CA 0.767 56.937 56.100 0.118 0.000 0.799 132 R CB -2.145 28.231 30.300 0.127 0.000 1.285 132 R HN 0.503 nan 8.270 nan 0.000 0.477 133 G N -2.038 106.750 108.800 -0.019 0.000 3.175 133 G HA2 0.757 4.717 3.960 0.000 0.000 0.255 133 G HA3 0.757 4.717 3.960 0.000 0.000 0.255 133 G C -0.459 174.258 174.900 -0.304 0.000 1.352 133 G CA 0.188 45.042 45.100 -0.410 0.000 1.037 133 G HN 0.308 nan 8.290 nan 0.000 0.556 134 T N -3.299 111.029 114.554 -0.377 0.000 2.887 134 T HA 0.604 4.954 4.350 0.000 0.000 0.292 134 T C -0.513 174.064 174.700 -0.204 0.000 1.087 134 T CA -0.642 61.328 62.100 -0.216 0.000 1.009 134 T CB 1.416 70.196 68.868 -0.145 0.000 1.203 134 T HN 0.507 nan 8.240 nan 0.000 0.518 135 V N 1.796 121.639 119.914 -0.118 0.000 2.637 135 V HA 0.478 4.599 4.120 0.000 0.000 0.296 135 V C 1.347 177.439 176.094 -0.003 0.000 1.046 135 V CA -0.462 61.798 62.300 -0.066 0.000 1.066 135 V CB 0.168 31.971 31.823 -0.033 0.000 0.968 135 V HN 1.268 nan 8.190 nan 0.000 0.483 136 A N 6.743 129.578 122.820 0.025 0.000 2.580 136 A HA 0.271 4.591 4.320 0.000 0.000 0.244 136 A C -0.166 177.450 177.584 0.052 0.000 1.045 136 A CA 0.585 52.677 52.037 0.092 0.000 0.761 136 A CB -0.464 18.530 19.000 -0.009 0.000 0.962 136 A HN 0.740 nan 8.150 nan 0.000 0.512 137 I N 4.924 125.566 120.570 0.121 0.000 2.468 137 I HA 0.279 4.449 4.170 0.000 0.000 0.285 137 I C -2.542 173.649 176.117 0.123 0.000 1.039 137 I CA -2.053 59.301 61.300 0.089 0.000 1.074 137 I CB 2.608 40.641 38.000 0.054 0.000 1.228 137 I HN 0.376 nan 8.210 nan 0.000 0.436 138 P HA 0.297 nan 4.420 nan 0.000 0.287 138 P C -0.082 177.376 177.300 0.263 0.000 1.281 138 P CA -0.559 62.651 63.100 0.183 0.000 0.781 138 P CB 0.787 32.672 31.700 0.308 0.000 0.903 139 R N 2.212 122.757 120.500 0.075 0.000 2.362 139 R HA 0.228 4.568 4.340 0.000 0.000 0.227 139 R C 0.128 176.280 176.300 -0.247 0.000 0.905 139 R CA 0.156 56.280 56.100 0.040 0.000 1.067 139 R CB -0.460 29.840 30.300 0.000 0.000 1.078 139 R HN 0.656 nan 8.270 nan 0.000 0.516 140 N N -3.061 115.243 118.700 -0.660 0.000 3.355 140 N HA 0.146 4.886 4.740 0.000 0.000 0.238 140 N C 0.031 174.948 175.510 -0.990 0.000 1.466 140 N CA -0.101 52.308 53.050 -1.068 0.000 0.882 140 N CB 0.145 38.391 38.487 -0.402 0.000 1.406 140 N HN -0.214 nan 8.380 nan 0.000 0.500 141 A N -0.522 121.908 122.820 -0.650 0.000 2.019 141 A HA -0.190 4.130 4.320 0.000 0.000 0.219 141 A C 1.756 179.268 177.584 -0.120 0.000 1.164 141 A CA 1.953 53.859 52.037 -0.217 0.000 0.644 141 A CB -0.964 17.998 19.000 -0.062 0.000 0.805 141 A HN 0.807 nan 8.150 nan 0.000 0.449 142 E N 0.174 120.299 120.200 -0.125 0.000 2.015 142 E HA -0.222 4.128 4.350 0.000 0.000 0.191 142 E C 1.838 178.432 176.600 -0.010 0.000 0.991 142 E CA 1.372 57.745 56.400 -0.045 0.000 0.802 142 E CB -0.221 29.462 29.700 -0.028 0.000 0.759 142 E HN 0.744 nan 8.360 nan 0.000 0.447 143 E N 0.286 120.479 120.200 -0.011 0.000 2.110 143 E HA -0.201 4.149 4.350 0.000 0.000 0.193 143 E C 2.004 178.566 176.600 -0.063 0.000 0.988 143 E CA 1.041 57.481 56.400 0.068 0.000 0.804 143 E CB -0.232 29.555 29.700 0.144 0.000 0.745 143 E HN 0.236 nan 8.360 nan 0.000 0.458 144 N N 1.322 119.996 118.700 -0.043 0.000 2.104 144 N HA -0.219 4.521 4.740 0.000 0.000 0.190 144 N C 1.701 177.200 175.510 -0.019 0.000 1.024 144 N CA 1.506 54.574 53.050 0.029 0.000 0.853 144 N CB 0.023 38.617 38.487 0.180 0.000 1.008 144 N HN -0.097 nan 8.380 nan 0.000 0.424 145 K N 0.355 120.748 120.400 -0.012 0.000 2.025 145 K HA 0.094 4.415 4.320 0.000 0.000 0.207 145 K C 1.791 178.380 176.600 -0.018 0.000 1.049 145 K CA 1.363 57.646 56.287 -0.006 0.000 0.933 145 K CB -0.766 31.737 32.500 0.005 0.000 0.714 145 K HN 0.225 nan 8.250 nan 0.000 0.438 146 A N 0.930 123.745 122.820 -0.008 0.000 1.873 146 A HA -0.175 4.145 4.320 0.000 0.000 0.218 146 A C 2.284 179.823 177.584 -0.076 0.000 1.193 146 A CA 2.009 54.068 52.037 0.037 0.000 0.629 146 A CB -0.841 18.278 19.000 0.199 0.000 0.826 146 A HN 0.366 nan 8.150 nan 0.000 0.447 147 I N -0.790 119.575 120.570 -0.342 0.000 2.163 147 I HA -0.346 3.824 4.170 0.000 0.000 0.243 147 I C 2.878 178.890 176.117 -0.175 0.000 1.085 147 I CA 1.750 62.781 61.300 -0.449 0.000 1.347 147 I CB -0.520 37.119 38.000 -0.602 0.000 1.044 147 I HN 0.478 nan 8.210 nan 0.000 0.408 148 Q N 0.560 120.295 119.800 -0.109 0.000 2.045 148 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 148 Q C 2.132 178.127 176.000 -0.009 0.000 0.991 148 Q CA 2.000 57.777 55.803 -0.044 0.000 0.851 148 Q CB -0.136 28.591 28.738 -0.018 0.000 0.911 148 Q HN 0.557 nan 8.270 nan 0.000 0.418 149 E N -0.439 119.763 120.200 0.003 0.000 2.153 149 E HA -0.152 4.198 4.350 0.000 0.000 0.194 149 E C 2.000 178.635 176.600 0.058 0.000 0.988 149 E CA 1.194 57.614 56.400 0.034 0.000 0.811 149 E CB 0.094 29.817 29.700 0.039 0.000 0.746 149 E HN 0.154 nan 8.360 nan 0.000 0.466 150 V N 1.064 121.009 119.914 0.051 0.000 2.407 150 V HA -0.158 3.962 4.120 0.000 0.000 0.245 150 V C 2.236 178.360 176.094 0.049 0.000 1.041 150 V CA 1.694 64.038 62.300 0.072 0.000 1.040 150 V CB -0.418 31.462 31.823 0.095 0.000 0.671 150 V HN 0.297 nan 8.190 nan 0.000 0.455 151 A N -1.220 121.607 122.820 0.012 0.000 1.897 151 A HA -0.144 4.177 4.320 0.000 0.000 0.215 151 A C 1.790 179.443 177.584 0.115 0.000 1.181 151 A CA 1.833 53.879 52.037 0.015 0.000 0.620 151 A CB -0.199 18.791 19.000 -0.016 0.000 0.821 151 A HN 0.543 nan 8.150 nan 0.000 0.443 152 K N -2.667 117.784 120.400 0.085 0.000 3.495 152 K HA -0.201 4.119 4.320 0.000 0.000 0.288 152 K C 0.669 177.308 176.600 0.065 0.000 0.908 152 K CA 1.748 58.085 56.287 0.084 0.000 1.231 152 K CB -1.895 30.676 32.500 0.119 0.000 1.399 152 K HN 0.593 nan 8.250 nan 0.000 0.465 153 T N -1.001 113.597 114.554 0.074 0.000 2.773 153 T HA 0.406 4.756 4.350 0.000 0.000 0.278 153 T C -1.014 173.707 174.700 0.035 0.000 1.011 153 T CA -0.032 62.105 62.100 0.060 0.000 1.014 153 T CB 1.984 70.901 68.868 0.082 0.000 1.293 153 T HN 0.134 nan 8.240 nan 0.000 0.554 154 S N 0.531 116.254 115.700 0.037 0.000 2.516 154 S HA 0.580 5.050 4.470 0.000 0.000 0.282 154 S C -0.332 174.222 174.600 -0.076 0.000 1.286 154 S CA -0.230 57.952 58.200 -0.030 0.000 1.066 154 S CB -0.725 62.450 63.200 -0.041 0.000 0.884 154 S HN 0.897 nan 8.310 nan 0.000 0.491 155 A N 4.590 127.329 122.820 -0.135 0.000 2.435 155 A HA 0.773 5.093 4.320 0.000 0.000 0.304 155 A C -0.872 176.654 177.584 -0.096 0.000 1.064 155 A CA -0.696 51.285 52.037 -0.094 0.000 0.727 155 A CB 0.575 19.554 19.000 -0.034 0.000 1.284 155 A HN 0.683 nan 8.150 nan 0.000 0.415 156 F N 0.606 120.586 119.950 0.051 0.000 2.450 156 F HA 0.458 4.985 4.527 -0.000 0.000 0.339 156 F C 0.547 176.357 175.800 0.017 0.000 1.146 156 F CA 0.159 58.217 58.000 0.097 0.000 1.267 156 F CB 0.604 39.797 39.000 0.322 0.000 1.178 156 F HN 0.343 nan 8.300 nan 0.000 0.585 157 L N 0.890 122.239 121.223 0.210 0.000 2.319 157 L HA 0.479 4.820 4.340 0.000 0.000 0.267 157 L C 0.835 177.791 176.870 0.144 0.000 1.011 157 L CA -1.028 53.817 54.840 0.009 0.000 0.818 157 L CB 1.683 43.544 42.059 -0.330 0.000 1.316 157 L HN 0.701 nan 8.230 nan 0.000 0.432 158 G N 2.608 111.489 108.800 0.135 0.000 3.353 158 G HA2 0.391 4.351 3.960 0.000 0.000 0.247 158 G HA3 0.391 4.351 3.960 0.000 0.000 0.247 158 G C -0.143 174.867 174.900 0.183 0.000 1.025 158 G CA 0.140 45.376 45.100 0.226 0.000 1.863 158 G HN 0.335 nan 8.290 nan 0.000 0.635 159 I N 0.930 121.529 120.570 0.048 0.000 2.534 159 I HA 0.457 4.627 4.170 0.000 0.000 0.288 159 I C -0.177 175.941 176.117 0.002 0.000 1.077 159 I CA -0.612 60.694 61.300 0.010 0.000 1.051 159 I CB 2.670 40.588 38.000 -0.136 0.000 1.234 159 I HN 0.212 nan 8.210 nan 0.000 0.425 160 T N 0.453 115.050 114.554 0.072 0.000 2.843 160 T HA 0.394 4.744 4.350 0.000 0.000 0.302 160 T C -1.006 173.638 174.700 -0.093 0.000 1.232 160 T CA -0.708 61.407 62.100 0.026 0.000 1.009 160 T CB 2.135 70.887 68.868 -0.194 0.000 1.254 160 T HN 0.620 nan 8.240 nan 0.000 0.504 161 D N -0.436 119.725 120.400 -0.398 0.000 2.788 161 D HA 0.194 4.835 4.640 0.000 0.000 0.289 161 D C 0.600 176.709 176.300 -0.318 0.000 1.340 161 D CA -0.440 53.192 54.000 -0.614 0.000 0.831 161 D CB 0.231 40.188 40.800 -1.405 0.000 1.103 161 D HN 0.749 nan 8.370 nan 0.000 0.476 162 E N -0.112 119.977 120.200 -0.185 0.000 2.152 162 E HA -0.061 4.290 4.350 0.000 0.000 0.192 162 E C 1.797 178.348 176.600 -0.081 0.000 0.983 162 E CA 0.598 56.933 56.400 -0.108 0.000 0.818 162 E CB 0.516 30.177 29.700 -0.067 0.000 0.758 162 E HN 0.145 nan 8.360 nan 0.000 0.467 163 V N 0.527 120.393 119.914 -0.080 0.000 2.379 163 V HA -0.088 4.032 4.120 0.000 0.000 0.245 163 V C 0.907 176.964 176.094 -0.063 0.000 1.044 163 V CA 1.278 63.546 62.300 -0.053 0.000 1.036 163 V CB 0.146 31.948 31.823 -0.036 0.000 0.664 163 V HN 0.115 nan 8.190 nan 0.000 0.453 164 T N 0.268 114.765 114.554 -0.095 0.000 3.066 164 T HA 0.274 4.624 4.350 0.000 0.000 0.318 164 T C -0.699 173.915 174.700 -0.143 0.000 0.979 164 T CA -0.458 61.587 62.100 -0.092 0.000 1.025 164 T CB 1.646 70.474 68.868 -0.068 0.000 1.002 164 T HN 0.275 nan 8.240 nan 0.000 0.453 165 E N 1.790 121.915 120.200 -0.125 0.000 2.708 165 E HA 0.271 4.621 4.350 0.000 0.000 0.260 165 E C 1.469 177.976 176.600 -0.155 0.000 0.937 165 E CA 1.910 58.221 56.400 -0.148 0.000 0.953 165 E CB -0.258 29.394 29.700 -0.080 0.000 0.915 165 E HN 0.931 nan 8.360 nan 0.000 0.487 166 G N 4.127 112.790 108.800 -0.227 0.000 2.253 166 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 166 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 166 G C -0.022 174.811 174.900 -0.112 0.000 0.998 166 G CA 0.386 45.408 45.100 -0.130 0.000 0.621 166 G HN 0.521 nan 8.290 nan 0.000 0.524 167 Q N 0.608 120.293 119.800 -0.192 0.000 2.563 167 Q HA 0.506 4.846 4.340 0.000 0.000 0.232 167 Q C -0.347 175.566 176.000 -0.146 0.000 1.106 167 Q CA -0.431 55.319 55.803 -0.087 0.000 0.913 167 Q CB 0.072 28.774 28.738 -0.060 0.000 1.175 167 Q HN 0.388 nan 8.270 nan 0.000 0.540 168 F N 2.214 122.187 119.950 0.039 0.000 2.529 168 F HA 0.159 4.686 4.527 0.000 0.000 0.365 168 F C 0.842 176.610 175.800 -0.054 0.000 1.102 168 F CA 0.575 58.595 58.000 0.034 0.000 1.271 168 F CB 0.460 39.556 39.000 0.160 0.000 1.120 168 F HN 0.219 nan 8.300 nan 0.000 0.579 169 M N 2.475 122.100 119.600 0.041 0.000 2.691 169 M HA 0.343 4.823 4.480 0.000 0.000 0.293 169 M C -1.060 175.186 176.300 -0.089 0.000 1.259 169 M CA -1.049 54.209 55.300 -0.070 0.000 0.827 169 M CB 1.704 34.299 32.600 -0.008 0.000 1.753 169 M HN 0.314 nan 8.290 nan 0.000 0.465 170 Y N 0.109 120.471 120.300 0.103 0.000 2.309 170 Y HA 0.196 4.746 4.550 0.000 0.000 0.327 170 Y C 1.641 177.584 175.900 0.073 0.000 1.172 170 Y CA -0.406 57.745 58.100 0.084 0.000 1.280 170 Y CB 0.351 38.857 38.460 0.077 0.000 1.234 170 Y HN 0.492 nan 8.280 nan 0.000 0.512 171 V N -0.991 119.069 119.914 0.244 0.000 2.568 171 V HA -0.218 3.902 4.120 0.000 0.000 0.253 171 V C 1.278 177.454 176.094 0.136 0.000 1.072 171 V CA 2.127 64.531 62.300 0.173 0.000 1.084 171 V CB -1.543 30.393 31.823 0.188 0.000 0.676 171 V HN 0.920 nan 8.190 nan 0.000 0.469 172 T N -1.901 112.744 114.554 0.152 0.000 3.169 172 T HA 0.503 4.854 4.350 0.000 0.000 0.250 172 T C 1.012 175.784 174.700 0.120 0.000 1.111 172 T CA 0.474 62.632 62.100 0.097 0.000 1.010 172 T CB -0.659 68.235 68.868 0.044 0.000 0.984 172 T HN 1.827 nan 8.240 nan 0.000 0.537 173 G N -0.408 108.492 108.800 0.166 0.000 2.721 173 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 173 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 173 G C 0.027 175.062 174.900 0.225 0.000 1.236 173 G CA -0.624 44.567 45.100 0.150 0.000 0.786 173 G HN 1.906 nan 8.290 nan 0.000 0.616 174 G N 0.305 109.208 108.800 0.172 0.000 2.675 174 G HA2 0.314 4.274 3.960 0.000 0.000 0.686 174 G HA3 0.314 4.274 3.960 0.000 0.000 0.686 174 G C -0.132 174.847 174.900 0.132 0.000 1.215 174 G CA 0.179 45.396 45.100 0.196 0.000 0.777 174 G HN 1.085 nan 8.290 nan 0.000 0.638 175 R N -0.205 120.353 120.500 0.095 0.000 2.615 175 R HA 0.475 4.815 4.340 0.000 0.000 0.270 175 R C 1.085 177.372 176.300 -0.021 0.000 1.081 175 R CA -0.615 55.493 56.100 0.014 0.000 1.154 175 R CB 0.488 30.822 30.300 0.056 0.000 1.063 175 R HN 0.506 nan 8.270 nan 0.000 0.519 176 L N 1.115 122.260 121.223 -0.130 0.000 2.483 176 L HA 0.027 4.367 4.340 0.000 0.000 0.276 176 L C 1.518 178.492 176.870 0.173 0.000 1.213 176 L CA 0.357 55.151 54.840 -0.076 0.000 0.843 176 L CB 0.606 42.658 42.059 -0.011 0.000 1.107 176 L HN 0.863 nan 8.230 nan 0.000 0.487 177 T N -1.885 112.866 114.554 0.328 0.000 3.003 177 T HA 0.140 4.490 4.350 0.000 0.000 0.261 177 T C -0.303 174.559 174.700 0.270 0.000 1.003 177 T CA -0.174 62.083 62.100 0.262 0.000 0.917 177 T CB 0.079 69.105 68.868 0.264 0.000 1.084 177 T HN 0.496 nan 8.240 nan 0.000 0.522 178 Y N 1.755 122.140 120.300 0.142 0.000 2.519 178 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 178 Y C -1.445 174.394 175.900 -0.102 0.000 1.089 178 Y CA -0.862 57.253 58.100 0.025 0.000 1.025 178 Y CB 1.807 40.299 38.460 0.053 0.000 1.318 178 Y HN 0.241 nan 8.280 nan 0.000 0.452 179 S N 3.236 118.122 115.700 -1.357 0.000 2.579 179 S HA 0.534 5.004 4.470 0.000 0.000 0.272 179 S C -1.478 171.859 174.600 -2.105 0.000 1.141 179 S CA -0.851 56.219 58.200 -1.882 0.000 0.843 179 S CB 1.927 64.543 63.200 -0.975 0.000 1.122 179 S HN 0.760 nan 8.310 nan 0.000 0.468 180 N N -0.045 117.096 118.700 -2.599 0.000 2.622 180 N HA 0.281 5.021 4.740 0.000 0.000 0.293 180 N C -1.684 173.177 175.510 -1.081 0.000 1.788 180 N CA -0.491 51.629 53.050 -1.549 0.000 0.860 180 N CB 0.112 37.819 38.487 -1.299 0.000 1.388 180 N HN 0.729 nan 8.380 nan 0.000 0.496 181 W N 1.818 122.711 121.300 -0.678 0.000 2.231 181 W HA 0.108 4.768 4.660 0.000 0.000 0.341 181 W C 1.199 177.595 176.519 -0.206 0.000 1.298 181 W CA -0.379 56.791 57.345 -0.292 0.000 1.266 181 W CB 0.603 29.928 29.460 -0.226 0.000 1.172 181 W HN 0.019 nan 8.180 nan 0.000 0.568 182 K N 3.523 124.036 120.400 0.188 0.000 2.202 182 K HA 0.116 4.436 4.320 0.000 0.000 0.264 182 K C 0.277 176.902 176.600 0.041 0.000 1.010 182 K CA -0.636 55.689 56.287 0.063 0.000 0.940 182 K CB 0.567 33.096 32.500 0.048 0.000 0.983 182 K HN 0.346 nan 8.250 nan 0.000 0.475 183 K N 2.135 122.533 120.400 -0.003 0.000 2.436 183 K HA -0.112 4.208 4.320 0.000 0.000 0.275 183 K C -0.657 175.920 176.600 -0.039 0.000 0.999 183 K CA 0.906 57.178 56.287 -0.025 0.000 0.980 183 K CB 0.258 32.740 32.500 -0.030 0.000 0.919 183 K HN 0.776 nan 8.250 nan 0.000 0.484 184 D N 1.303 121.667 120.400 -0.060 0.000 3.070 184 D HA -0.153 4.487 4.640 0.000 0.000 0.210 184 D C -0.695 175.548 176.300 -0.094 0.000 1.103 184 D CA 1.040 54.995 54.000 -0.075 0.000 0.980 184 D CB -0.398 40.360 40.800 -0.070 0.000 1.100 184 D HN 0.515 nan 8.370 nan 0.000 0.423 185 Q N -0.202 119.531 119.800 -0.112 0.000 2.397 185 Q HA 0.479 4.819 4.340 0.000 0.000 0.275 185 Q C -2.436 173.270 176.000 -0.490 0.000 1.090 185 Q CA -1.431 54.273 55.803 -0.165 0.000 0.809 185 Q CB 2.719 31.462 28.738 0.009 0.000 1.362 185 Q HN 0.032 nan 8.270 nan 0.000 0.431 186 P HA 0.158 nan 4.420 nan 0.000 0.277 186 P C -0.380 176.813 177.300 -0.178 0.000 1.240 186 P CA -0.085 62.732 63.100 -0.471 0.000 0.798 186 P CB 0.987 32.286 31.700 -0.668 0.000 0.979 187 D N -0.830 119.562 120.400 -0.013 0.000 2.539 187 D HA 0.014 4.655 4.640 0.000 0.000 0.232 187 D C 0.125 176.516 176.300 0.151 0.000 1.256 187 D CA -0.284 53.744 54.000 0.046 0.000 0.810 187 D CB -0.988 39.829 40.800 0.028 0.000 1.090 187 D HN 0.254 nan 8.370 nan 0.000 0.519 188 D N 0.430 120.946 120.400 0.193 0.000 2.755 188 D HA -0.252 4.388 4.640 0.000 0.000 0.227 188 D C -0.952 175.522 176.300 0.291 0.000 1.211 188 D CA 0.491 54.628 54.000 0.228 0.000 0.663 188 D CB -1.136 39.753 40.800 0.148 0.000 0.983 188 D HN 0.400 nan 8.370 nan 0.000 0.407 189 W N 1.217 122.589 121.300 0.119 0.000 2.216 189 W HA 0.297 4.957 4.660 -0.000 0.000 0.326 189 W C 0.324 176.822 176.519 -0.035 0.000 1.319 189 W CA -0.410 56.978 57.345 0.072 0.000 1.213 189 W CB 0.172 29.681 29.460 0.082 0.000 1.171 189 W HN 0.270 nan 8.180 nan 0.000 0.557 190 Y N 3.453 123.381 120.300 -0.620 0.000 2.444 190 Y HA 0.219 4.769 4.550 0.000 0.000 0.249 190 Y C 1.971 177.084 175.900 -1.312 0.000 1.134 190 Y CA 0.970 58.572 58.100 -0.831 0.000 1.261 190 Y CB 0.282 38.502 38.460 -0.401 0.000 1.143 190 Y HN 0.589 nan 8.280 nan 0.000 0.523 191 G N -0.599 106.980 108.800 -2.035 0.000 2.509 191 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 191 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 191 G C 1.090 175.013 174.900 -1.628 0.000 1.124 191 G CA 1.038 45.042 45.100 -1.827 0.000 0.776 191 G HN 0.671 nan 8.290 nan 0.000 0.547 192 H N -1.056 117.092 119.070 -1.535 0.000 2.545 192 H HA 0.239 4.795 4.556 0.000 0.000 0.282 192 H C 2.003 177.123 175.328 -0.347 0.000 1.020 192 H CA -0.025 55.684 56.048 -0.565 0.000 1.243 192 H CB -0.743 28.907 29.762 -0.187 0.000 1.377 192 H HN 0.316 nan 8.280 nan 0.000 0.581 193 G N 0.396 108.994 108.800 -0.337 0.000 2.179 193 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 193 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 193 G C 0.662 175.535 174.900 -0.045 0.000 1.010 193 G CA 0.625 45.619 45.100 -0.178 0.000 0.736 193 G HN 0.530 nan 8.290 nan 0.000 0.513 194 L N -0.112 121.190 121.223 0.133 0.000 2.640 194 L HA 0.490 4.830 4.340 0.000 0.000 0.230 194 L C 1.454 178.280 176.870 -0.073 0.000 1.123 194 L CA 0.360 55.182 54.840 -0.029 0.000 0.900 194 L CB -0.069 41.878 42.059 -0.186 0.000 1.146 194 L HN 1.077 nan 8.230 nan 0.000 0.484 195 G N -0.305 108.389 108.800 -0.176 0.000 2.712 195 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 0.133 174.928 174.900 -0.174 0.000 1.181 195 G CA -0.621 44.354 45.100 -0.209 0.000 0.762 195 G HN 0.590 nan 8.290 nan 0.000 0.641 196 G N -0.247 108.529 108.800 -0.041 0.000 2.894 196 G HA2 0.425 4.385 3.960 0.000 0.000 0.247 196 G HA3 0.425 4.385 3.960 0.000 0.000 0.247 196 G C 1.330 176.281 174.900 0.085 0.000 1.442 196 G CA 0.867 46.059 45.100 0.152 0.000 0.897 196 G HN 2.430 nan 8.290 nan 0.000 0.550 197 G N -1.113 107.819 108.800 0.220 0.000 3.137 197 G HA2 0.588 4.548 3.960 0.000 0.000 0.163 197 G HA3 0.588 4.548 3.960 0.000 0.000 0.163 197 G C -0.185 174.896 174.900 0.302 0.000 1.602 197 G CA 0.357 45.606 45.100 0.249 0.000 1.067 197 G HN 0.835 nan 8.290 nan 0.000 0.568 198 E N 0.155 120.515 120.200 0.268 0.000 2.255 198 E HA 0.305 4.655 4.350 0.000 0.000 0.256 198 E C -1.194 175.537 176.600 0.218 0.000 0.887 198 E CA -0.420 56.143 56.400 0.272 0.000 0.782 198 E CB 2.077 31.991 29.700 0.358 0.000 1.214 198 E HN 0.247 nan 8.360 nan 0.000 0.417 199 D N 1.082 121.568 120.400 0.143 0.000 2.469 199 D HA 0.124 4.764 4.640 0.000 0.000 0.213 199 D C -0.288 176.057 176.300 0.076 0.000 1.135 199 D CA 0.135 54.174 54.000 0.064 0.000 0.834 199 D CB 0.480 41.253 40.800 -0.045 0.000 1.009 199 D HN 0.240 nan 8.370 nan 0.000 0.507 200 c N 0.596 119.256 118.600 0.100 0.000 2.454 200 c HA 0.685 5.255 4.570 0.000 0.000 0.336 200 c C 0.185 174.402 174.090 0.211 0.000 1.189 200 c CA -0.674 55.633 56.329 -0.037 0.000 1.877 200 c CB 1.991 44.355 42.510 -0.243 0.000 2.348 200 c HN -0.089 nan 8.230 nan 0.000 0.508 201 V N 2.289 122.262 119.914 0.099 0.000 2.581 201 V HA 0.622 4.742 4.120 0.000 0.000 0.303 201 V C -0.484 175.648 176.094 0.063 0.000 1.041 201 V CA -0.382 61.929 62.300 0.019 0.000 0.907 201 V CB 1.661 33.283 31.823 -0.335 0.000 0.994 201 V HN 1.118 nan 8.190 nan 0.000 0.442 202 H N 1.737 120.679 119.070 -0.212 0.000 2.980 202 H HA 0.737 5.293 4.556 0.000 0.000 0.367 202 H C -1.338 173.762 175.328 -0.380 0.000 1.206 202 H CA -1.094 54.727 56.048 -0.379 0.000 1.126 202 H CB 1.414 30.680 29.762 -0.826 0.000 1.838 202 H HN 0.463 nan 8.280 nan 0.000 0.552 203 I N 3.396 123.767 120.570 -0.332 0.000 2.342 203 I HA 0.273 4.443 4.170 0.000 0.000 0.291 203 I C 0.716 176.732 176.117 -0.167 0.000 1.010 203 I CA -0.787 60.375 61.300 -0.230 0.000 1.308 203 I CB 1.265 39.194 38.000 -0.119 0.000 1.400 203 I HN 0.618 nan 8.210 nan 0.000 0.488 204 V N 2.707 122.533 119.914 -0.147 0.000 4.813 204 V HA 0.456 4.576 4.120 0.000 0.000 0.275 204 V C 0.139 176.221 176.094 -0.020 0.000 1.377 204 V CA -0.732 61.527 62.300 -0.067 0.000 0.774 204 V CB 0.380 32.159 31.823 -0.074 0.000 1.308 204 V HN 0.503 nan 8.190 nan 0.000 0.426 205 D N 0.997 121.394 120.400 -0.005 0.000 2.372 205 D HA 0.160 4.800 4.640 0.000 0.000 0.243 205 D C 0.674 176.972 176.300 -0.003 0.000 1.121 205 D CA 1.202 55.202 54.000 0.001 0.000 0.898 205 D CB 0.521 41.324 40.800 0.005 0.000 1.202 205 D HN 0.871 nan 8.370 nan 0.000 0.428 206 N N 0.491 119.191 118.700 -0.001 0.000 2.900 206 N HA -0.246 4.494 4.740 0.000 0.000 0.240 206 N C 0.862 176.371 175.510 -0.001 0.000 0.953 206 N CA 2.182 55.230 53.050 -0.003 0.000 0.950 206 N CB -0.904 37.577 38.487 -0.010 0.000 1.102 206 N HN 0.785 nan 8.380 nan 0.000 0.593 207 G N -1.784 107.021 108.800 0.008 0.000 2.157 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 207 G C 0.093 175.028 174.900 0.057 0.000 0.979 207 G CA 0.383 45.502 45.100 0.031 0.000 0.650 207 G HN 0.478 nan 8.290 nan 0.000 0.529 208 L N -0.662 120.573 121.223 0.019 0.000 2.464 208 L HA 0.523 4.863 4.340 0.000 0.000 0.264 208 L C 0.814 177.764 176.870 0.133 0.000 1.199 208 L CA -0.758 54.085 54.840 0.006 0.000 0.818 208 L CB 0.294 42.341 42.059 -0.020 0.000 1.102 208 L HN 0.090 nan 8.230 nan 0.000 0.473 209 W N 1.075 122.234 121.300 -0.235 0.000 2.449 209 W HA 0.435 5.095 4.660 0.000 0.000 0.331 209 W C 0.000 176.455 176.519 -0.107 0.000 1.119 209 W CA -0.802 56.348 57.345 -0.326 0.000 1.240 209 W CB 0.665 29.695 29.460 -0.717 0.000 1.251 209 W HN 0.360 nan 8.180 nan 0.000 0.576 210 N N 1.447 120.151 118.700 0.006 0.000 2.308 210 N HA 0.188 4.928 4.740 0.000 0.000 0.283 210 N C -1.774 173.819 175.510 0.138 0.000 1.105 210 N CA -0.528 52.558 53.050 0.060 0.000 0.840 210 N CB 1.437 39.821 38.487 -0.172 0.000 1.633 210 N HN 0.323 nan 8.380 nan 0.000 0.476 211 D N 1.233 121.803 120.400 0.283 0.000 2.225 211 D HA 0.330 4.970 4.640 0.000 0.000 0.248 211 D C -0.898 175.620 176.300 0.363 0.000 1.096 211 D CA 0.055 54.255 54.000 0.334 0.000 0.863 211 D CB 1.448 42.450 40.800 0.335 0.000 1.156 211 D HN 0.417 nan 8.370 nan 0.000 0.450 212 D N 0.187 120.842 120.400 0.425 0.000 2.592 212 D HA 0.214 4.854 4.640 0.000 0.000 0.263 212 D C -0.896 175.591 176.300 0.311 0.000 1.132 212 D CA -0.644 53.610 54.000 0.422 0.000 0.996 212 D CB 2.484 43.599 40.800 0.526 0.000 1.442 212 D HN 0.298 nan 8.370 nan 0.000 0.486 213 S N 0.014 115.803 115.700 0.149 0.000 2.533 213 S HA 0.029 4.499 4.470 0.000 0.000 0.282 213 S C 1.395 176.078 174.600 0.138 0.000 1.304 213 S CA -0.402 57.800 58.200 0.004 0.000 1.063 213 S CB 0.052 63.028 63.200 -0.372 0.000 0.881 213 S HN 0.500 nan 8.310 nan 0.000 0.493 214 c N 4.411 123.060 118.600 0.081 0.000 2.466 214 c HA 0.021 4.591 4.570 0.000 0.000 0.283 214 c C 2.445 176.612 174.090 0.129 0.000 1.472 214 c CA -0.121 56.244 56.329 0.061 0.000 1.765 214 c CB -1.316 41.169 42.510 -0.043 0.000 1.724 214 c HN 0.805 nan 8.230 nan 0.000 0.560 215 Q N 0.510 120.351 119.800 0.069 0.000 2.269 215 Q HA 0.086 4.426 4.340 0.000 0.000 0.201 215 Q C 1.134 177.151 176.000 0.028 0.000 0.946 215 Q CA 0.469 56.288 55.803 0.028 0.000 0.877 215 Q CB -0.113 28.596 28.738 -0.048 0.000 0.963 215 Q HN 0.666 nan 8.270 nan 0.000 0.472 216 R N 2.699 123.209 120.500 0.017 0.000 2.537 216 R HA 0.085 4.425 4.340 0.000 0.000 0.280 216 R C -2.168 174.005 176.300 -0.212 0.000 1.058 216 R CA -1.158 54.839 56.100 -0.172 0.000 1.057 216 R CB 0.258 30.364 30.300 -0.324 0.000 0.973 216 R HN -0.002 nan 8.270 nan 0.000 0.438 217 P HA 0.107 nan 4.420 nan 0.000 0.287 217 P C -1.402 175.556 177.300 -0.570 0.000 1.307 217 P CA 0.156 63.099 63.100 -0.261 0.000 0.777 217 P CB 0.489 32.094 31.700 -0.157 0.000 0.883 218 Y N 0.052 120.193 120.300 -0.265 0.000 2.659 218 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 218 Y C 1.243 177.055 175.900 -0.148 0.000 1.064 218 Y CA -0.921 56.921 58.100 -0.430 0.000 1.141 218 Y CB 1.555 39.369 38.460 -1.077 0.000 1.316 218 Y HN 0.117 nan 8.280 nan 0.000 0.509 219 T N 2.041 116.653 114.554 0.096 0.000 2.853 219 T HA 0.314 4.664 4.350 0.000 0.000 0.298 219 T C -0.088 174.672 174.700 0.101 0.000 0.978 219 T CA -0.379 61.769 62.100 0.080 0.000 1.152 219 T CB 0.177 69.079 68.868 0.057 0.000 0.914 219 T HN 0.623 nan 8.240 nan 0.000 0.539 220 A N 3.851 126.722 122.820 0.086 0.000 2.347 220 A HA 0.540 4.860 4.320 0.000 0.000 0.287 220 A C -0.128 177.472 177.584 0.026 0.000 1.199 220 A CA -0.532 51.551 52.037 0.077 0.000 0.851 220 A CB 0.135 19.166 19.000 0.052 0.000 1.118 220 A HN 0.693 nan 8.150 nan 0.000 0.525 221 V N 3.248 123.179 119.914 0.029 0.000 2.444 221 V HA 0.273 4.393 4.120 0.000 0.000 0.294 221 V C -0.137 175.957 176.094 0.001 0.000 1.022 221 V CA -0.643 61.665 62.300 0.013 0.000 0.850 221 V CB 1.062 32.882 31.823 -0.005 0.000 0.992 221 V HN 1.020 nan 8.190 nan 0.000 0.426 222 c N 3.670 122.253 118.600 -0.029 0.000 2.365 222 c HA 0.669 5.239 4.570 0.000 0.000 0.349 222 c C 0.276 174.162 174.090 -0.339 0.000 1.191 222 c CA -0.582 55.618 56.329 -0.215 0.000 2.114 222 c CB 1.134 43.471 42.510 -0.288 0.000 2.367 222 c HN 0.952 nan 8.230 nan 0.000 0.530 223 E N 0.524 120.368 120.200 -0.594 0.000 2.212 223 E HA 0.671 5.021 4.350 0.000 0.000 0.268 223 E C -1.831 174.102 176.600 -1.112 0.000 0.902 223 E CA -0.323 55.691 56.400 -0.643 0.000 0.779 223 E CB 1.012 30.571 29.700 -0.235 0.000 1.172 223 E HN 0.546 nan 8.360 nan 0.000 0.409 224 F N 2.946 122.531 119.950 -0.608 0.000 2.551 224 F HA 0.412 4.939 4.527 0.001 0.000 0.316 224 F C -2.132 173.471 175.800 -0.327 0.000 1.089 224 F CA -2.347 55.361 58.000 -0.486 0.000 0.915 224 F CB 1.610 40.178 39.000 -0.720 0.000 1.186 224 F HN 0.339 nan 8.300 nan 0.000 0.456 225 P HA 0.122 nan 4.420 nan 0.000 0.266 225 P C -0.442 176.915 177.300 0.095 0.000 1.193 225 P CA -0.066 63.048 63.100 0.024 0.000 0.770 225 P CB 0.450 32.174 31.700 0.039 0.000 0.836 226 A N 0.000 122.851 122.820 0.051 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 0.069 0.000 0.836 226 A CB 0.000 19.018 19.000 0.030 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486