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 1r14_1_A DATA FIRST_RESID 84 DATA SEQUENCE DEELQTELYE IKHQILQTMG VLSLQGSMLS VGDKVFSTNG QSVNFDTIKE DATA SEQUENCE McTRAGGNIA VPRTPEENEA IASIAKKYNN YVYLGMIEDQ TPGDFHYLDG DATA SEQUENCE ASVSYTNWYP GEPRGQGKEK cVEMYTDGTW NDRGcLQYRL AVcEF 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.305 176.300 0.008 0.000 2.045 84 D CA 0.000 54.004 54.000 0.007 0.000 0.868 84 D CB 0.000 40.803 40.800 0.005 0.000 0.688 85 E N 0.811 121.014 120.200 0.005 0.000 2.014 85 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 85 E C 1.638 178.242 176.600 0.006 0.000 0.980 85 E CA 1.419 57.822 56.400 0.004 0.000 0.807 85 E CB -0.263 29.437 29.700 -0.000 0.000 0.770 85 E HN 0.570 nan 8.360 nan 0.000 0.451 86 E N 0.480 120.683 120.200 0.006 0.000 2.267 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 86 E C 2.125 178.734 176.600 0.016 0.000 0.998 86 E CA 0.370 56.775 56.400 0.008 0.000 0.830 86 E CB -0.066 29.638 29.700 0.007 0.000 0.751 86 E HN 0.170 nan 8.360 nan 0.000 0.491 87 L N 1.000 122.233 121.223 0.016 0.000 1.994 87 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 87 L C 2.431 179.321 176.870 0.033 0.000 1.071 87 L CA 2.101 56.954 54.840 0.022 0.000 0.745 87 L CB -1.055 41.014 42.059 0.017 0.000 0.892 87 L HN 0.253 nan 8.230 nan 0.000 0.431 88 Q N -0.184 119.635 119.800 0.032 0.000 2.112 88 Q HA -0.181 4.158 4.340 -0.000 0.000 0.206 88 Q C 1.933 177.977 176.000 0.074 0.000 0.987 88 Q CA 2.833 58.665 55.803 0.049 0.000 0.858 88 Q CB -0.530 28.230 28.738 0.036 0.000 0.905 88 Q HN 0.525 nan 8.270 nan 0.000 0.420 89 T N 0.757 115.339 114.554 0.048 0.000 2.622 89 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 89 T C 1.485 176.242 174.700 0.094 0.000 1.047 89 T CA 1.665 63.794 62.100 0.049 0.000 1.159 89 T CB -0.329 68.547 68.868 0.014 0.000 0.863 89 T HN 0.490 nan 8.240 nan 0.000 0.422 90 E N 0.857 121.097 120.200 0.067 0.000 2.085 90 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 90 E C 2.272 178.922 176.600 0.082 0.000 0.994 90 E CA 0.841 57.281 56.400 0.067 0.000 0.801 90 E CB -0.369 29.355 29.700 0.040 0.000 0.743 90 E HN 0.383 nan 8.360 nan 0.000 0.453 91 L N -0.023 121.248 121.223 0.080 0.000 2.131 91 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 91 L C 2.454 179.376 176.870 0.086 0.000 1.092 91 L CA 1.068 55.948 54.840 0.066 0.000 0.759 91 L CB -0.300 41.791 42.059 0.053 0.000 0.903 91 L HN 0.215 nan 8.230 nan 0.000 0.435 92 Y N 0.678 120.989 120.300 0.018 0.000 2.163 92 Y HA -0.267 4.282 4.550 -0.000 0.000 0.288 92 Y C 2.608 178.541 175.900 0.056 0.000 1.136 92 Y CA 1.833 59.946 58.100 0.023 0.000 1.147 92 Y CB -0.059 38.406 38.460 0.008 0.000 0.987 92 Y HN 0.145 nan 8.280 nan 0.000 0.509 93 E N 0.087 120.472 120.200 0.308 0.000 2.038 93 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 93 E C 2.212 178.887 176.600 0.126 0.000 1.000 93 E CA 1.853 58.400 56.400 0.245 0.000 0.803 93 E CB -0.340 29.457 29.700 0.161 0.000 0.750 93 E HN 0.550 nan 8.360 nan 0.000 0.448 94 I N 0.924 121.535 120.570 0.069 0.000 2.118 94 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 94 I C 2.446 178.560 176.117 -0.005 0.000 1.070 94 I CA 1.420 62.732 61.300 0.019 0.000 1.327 94 I CB -0.262 37.745 38.000 0.011 0.000 1.034 94 I HN 0.069 nan 8.210 nan 0.000 0.405 95 K N -0.433 119.949 120.400 -0.029 0.000 2.063 95 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 95 K C 2.166 178.743 176.600 -0.038 0.000 1.048 95 K CA 1.754 57.997 56.287 -0.072 0.000 0.928 95 K CB -0.525 31.881 32.500 -0.156 0.000 0.713 95 K HN 0.519 nan 8.250 nan 0.000 0.442 96 H N 1.123 120.098 119.070 -0.158 0.000 2.319 96 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 96 H C 2.076 177.373 175.328 -0.051 0.000 1.092 96 H CA 1.639 57.624 56.048 -0.106 0.000 1.302 96 H CB 0.276 30.021 29.762 -0.030 0.000 1.373 96 H HN 0.267 nan 8.280 nan 0.000 0.497 97 Q N 0.320 120.053 119.800 -0.111 0.000 2.050 97 Q HA -0.132 4.207 4.340 -0.000 0.000 0.202 97 Q C 2.624 178.559 176.000 -0.109 0.000 0.980 97 Q CA 1.661 57.357 55.803 -0.178 0.000 0.840 97 Q CB 0.084 28.756 28.738 -0.111 0.000 0.898 97 Q HN 0.560 nan 8.270 nan 0.000 0.424 98 I N 0.698 121.228 120.570 -0.067 0.000 2.163 98 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 98 I C 2.418 178.503 176.117 -0.053 0.000 1.085 98 I CA 0.999 62.264 61.300 -0.058 0.000 1.347 98 I CB -0.303 37.668 38.000 -0.048 0.000 1.044 98 I HN 0.276 nan 8.210 nan 0.000 0.408 99 L N 0.510 121.710 121.223 -0.038 0.000 2.012 99 L HA -0.314 4.026 4.340 -0.000 0.000 0.210 99 L C 2.669 179.526 176.870 -0.023 0.000 1.073 99 L CA 1.710 56.538 54.840 -0.020 0.000 0.748 99 L CB -0.302 41.764 42.059 0.012 0.000 0.891 99 L HN 0.294 nan 8.230 nan 0.000 0.431 100 Q N -0.587 119.185 119.800 -0.047 0.000 2.020 100 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 100 Q C 2.157 178.123 176.000 -0.056 0.000 0.982 100 Q CA 2.554 58.319 55.803 -0.062 0.000 0.838 100 Q CB -0.458 28.191 28.738 -0.148 0.000 0.899 100 Q HN 0.748 nan 8.270 nan 0.000 0.423 101 T N -0.996 113.518 114.554 -0.067 0.000 2.833 101 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 101 T C 1.865 176.535 174.700 -0.051 0.000 1.054 101 T CA 1.024 63.088 62.100 -0.059 0.000 1.135 101 T CB -0.128 68.700 68.868 -0.066 0.000 0.869 101 T HN 0.104 nan 8.240 nan 0.000 0.466 102 M N 0.947 120.518 119.600 -0.048 0.000 2.229 102 M HA 0.102 4.582 4.480 -0.000 0.000 0.264 102 M C 2.776 179.059 176.300 -0.028 0.000 1.063 102 M CA 1.531 56.805 55.300 -0.043 0.000 1.114 102 M CB -0.955 31.619 32.600 -0.042 0.000 1.387 102 M HN 0.563 nan 8.290 nan 0.000 0.420 103 G N -0.004 108.783 108.800 -0.022 0.000 2.402 103 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 103 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 103 G C 1.531 176.424 174.900 -0.011 0.000 1.162 103 G CA 0.536 45.630 45.100 -0.010 0.000 0.777 103 G HN 0.297 nan 8.290 nan 0.000 0.539 104 V N 1.058 120.961 119.914 -0.019 0.000 2.295 104 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 104 V C 2.897 178.982 176.094 -0.015 0.000 1.049 104 V CA 1.498 63.787 62.300 -0.017 0.000 1.024 104 V CB -0.451 31.357 31.823 -0.025 0.000 0.648 104 V HN 0.337 nan 8.190 nan 0.000 0.447 105 L N -0.387 120.822 121.223 -0.022 0.000 2.201 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 105 L C 2.550 179.419 176.870 -0.003 0.000 1.105 105 L CA 1.236 56.065 54.840 -0.019 0.000 0.775 105 L CB -0.519 41.517 42.059 -0.038 0.000 0.913 105 L HN 0.295 nan 8.230 nan 0.000 0.440 106 S N 0.112 115.811 115.700 -0.001 0.000 2.357 106 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 106 S C 1.855 176.465 174.600 0.016 0.000 1.031 106 S CA 0.997 59.204 58.200 0.013 0.000 0.982 106 S CB -0.290 62.916 63.200 0.010 0.000 0.853 106 S HN 0.251 nan 8.310 nan 0.000 0.458 107 L N 2.032 123.260 121.223 0.010 0.000 2.079 107 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 107 L C 2.009 178.886 176.870 0.012 0.000 1.081 107 L CA 1.684 56.530 54.840 0.010 0.000 0.752 107 L CB -0.512 41.550 42.059 0.005 0.000 0.896 107 L HN 0.168 nan 8.230 nan 0.000 0.433 108 Q N 0.002 119.808 119.800 0.010 0.000 2.488 108 Q HA 0.107 4.447 4.340 -0.000 0.000 0.211 108 Q C 1.635 177.650 176.000 0.024 0.000 0.967 108 Q CA 0.829 56.640 55.803 0.012 0.000 0.926 108 Q CB -0.303 28.439 28.738 0.007 0.000 0.992 108 Q HN 0.681 nan 8.270 nan 0.000 0.506 109 G N 1.084 109.903 108.800 0.031 0.000 2.155 109 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 109 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 109 G C 0.923 175.865 174.900 0.070 0.000 0.983 109 G CA 0.835 45.966 45.100 0.052 0.000 0.676 109 G HN 0.481 nan 8.290 nan 0.000 0.528 110 S N -1.156 114.575 115.700 0.050 0.000 2.562 110 S HA 0.490 4.959 4.470 -0.000 0.000 0.221 110 S C 0.860 175.493 174.600 0.054 0.000 0.975 110 S CA 1.170 59.402 58.200 0.053 0.000 0.918 110 S CB -0.225 62.990 63.200 0.024 0.000 0.772 110 S HN 1.626 nan 8.310 nan 0.000 0.531 111 M N -0.664 118.969 119.600 0.055 0.000 2.603 111 M HA 0.628 5.108 4.480 -0.000 0.000 0.275 111 M C -2.066 174.283 176.300 0.082 0.000 1.226 111 M CA -0.837 54.503 55.300 0.067 0.000 0.870 111 M CB 1.682 34.291 32.600 0.015 0.000 1.716 111 M HN -0.059 nan 8.290 nan 0.000 0.482 112 L N 1.728 123.024 121.223 0.122 0.000 2.376 112 L HA 0.628 4.967 4.340 -0.000 0.000 0.275 112 L C -0.867 176.069 176.870 0.110 0.000 0.987 112 L CA -0.538 54.384 54.840 0.137 0.000 0.828 112 L CB 2.311 44.496 42.059 0.209 0.000 1.249 112 L HN 0.990 nan 8.230 nan 0.000 0.409 113 S N 2.888 118.623 115.700 0.059 0.000 2.442 113 S HA 0.674 5.144 4.470 -0.000 0.000 0.297 113 S C -0.741 173.875 174.600 0.027 0.000 1.131 113 S CA -0.444 57.759 58.200 0.006 0.000 1.092 113 S CB 0.991 64.185 63.200 -0.010 0.000 0.998 113 S HN 0.316 nan 8.310 nan 0.000 0.478 114 V N 5.373 125.282 119.914 -0.008 0.000 2.488 114 V HA 0.649 4.769 4.120 -0.000 0.000 0.293 114 V C 1.010 177.089 176.094 -0.025 0.000 1.027 114 V CA 0.091 62.410 62.300 0.031 0.000 0.862 114 V CB 0.478 32.391 31.823 0.150 0.000 1.008 114 V HN 1.235 nan 8.190 nan 0.000 0.428 115 G N 5.115 113.905 108.800 -0.017 0.000 2.622 115 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.307 115 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.307 115 G C 0.258 175.126 174.900 -0.053 0.000 1.226 115 G CA 0.860 45.941 45.100 -0.030 0.000 0.997 115 G HN 0.662 nan 8.290 nan 0.000 0.551 116 D N 1.476 121.835 120.400 -0.069 0.000 2.368 116 D HA 0.290 4.929 4.640 -0.000 0.000 0.218 116 D C 0.866 177.092 176.300 -0.124 0.000 1.112 116 D CA 0.351 54.304 54.000 -0.079 0.000 0.834 116 D CB 0.426 41.189 40.800 -0.061 0.000 0.953 116 D HN 0.375 nan 8.370 nan 0.000 0.505 117 K N 0.290 120.574 120.400 -0.193 0.000 2.138 117 K HA 0.557 4.877 4.320 -0.000 0.000 0.263 117 K C -0.887 175.454 176.600 -0.431 0.000 0.965 117 K CA -0.696 55.374 56.287 -0.361 0.000 0.868 117 K CB 2.552 34.715 32.500 -0.560 0.000 1.083 117 K HN -0.244 nan 8.250 nan 0.000 0.443 118 V N 4.548 124.223 119.914 -0.398 0.000 2.487 118 V HA 0.429 4.548 4.120 -0.000 0.000 0.298 118 V C -0.955 174.992 176.094 -0.245 0.000 1.028 118 V CA -0.733 61.427 62.300 -0.234 0.000 0.860 118 V CB 0.974 32.773 31.823 -0.040 0.000 0.991 118 V HN 0.588 nan 8.190 nan 0.000 0.427 119 F N 2.641 122.654 119.950 0.105 0.000 2.450 119 F HA 0.764 5.291 4.527 -0.000 0.000 0.332 119 F C 0.507 176.374 175.800 0.112 0.000 1.093 119 F CA -0.295 57.760 58.000 0.091 0.000 1.003 119 F CB 2.184 41.203 39.000 0.033 0.000 1.151 119 F HN 0.478 nan 8.300 nan 0.000 0.474 120 S N 1.125 117.023 115.700 0.330 0.000 2.547 120 S HA 0.612 5.082 4.470 -0.000 0.000 0.270 120 S C -1.259 173.421 174.600 0.133 0.000 1.150 120 S CA -0.464 57.867 58.200 0.218 0.000 0.850 120 S CB 1.968 65.317 63.200 0.247 0.000 1.118 120 S HN 0.731 nan 8.310 nan 0.000 0.461 121 T N 1.424 116.007 114.554 0.047 0.000 2.903 121 T HA 0.508 4.858 4.350 -0.000 0.000 0.299 121 T C -0.018 174.671 174.700 -0.019 0.000 1.093 121 T CA -0.560 61.509 62.100 -0.052 0.000 1.002 121 T CB 0.915 69.620 68.868 -0.272 0.000 1.127 121 T HN 0.735 nan 8.240 nan 0.000 0.488 122 N N 1.440 120.126 118.700 -0.023 0.000 2.236 122 N HA 0.296 5.036 4.740 -0.000 0.000 0.196 122 N C 1.369 176.897 175.510 0.031 0.000 1.114 122 N CA 0.558 53.619 53.050 0.019 0.000 0.859 122 N CB 0.329 38.827 38.487 0.019 0.000 0.982 122 N HN 1.028 nan 8.380 nan 0.000 0.493 123 G N -0.845 107.936 108.800 -0.031 0.000 2.205 123 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 123 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 123 G C -0.200 174.721 174.900 0.034 0.000 0.980 123 G CA 0.094 45.236 45.100 0.071 0.000 0.632 123 G HN 0.357 nan 8.290 nan 0.000 0.533 124 Q N 0.319 120.110 119.800 -0.015 0.000 2.394 124 Q HA 0.548 4.888 4.340 -0.000 0.000 0.248 124 Q C -0.060 175.918 176.000 -0.038 0.000 0.992 124 Q CA 0.327 56.115 55.803 -0.025 0.000 0.888 124 Q CB 1.546 30.261 28.738 -0.038 0.000 1.257 124 Q HN 0.259 nan 8.270 nan 0.000 0.462 125 S N 1.322 116.994 115.700 -0.048 0.000 2.718 125 S HA 0.551 5.021 4.470 -0.000 0.000 0.294 125 S C -0.624 173.908 174.600 -0.115 0.000 1.157 125 S CA -0.559 57.624 58.200 -0.028 0.000 1.121 125 S CB -0.078 63.132 63.200 0.017 0.000 1.015 125 S HN 0.410 nan 8.310 nan 0.000 0.479 126 V N 2.760 122.647 119.914 -0.046 0.000 3.156 126 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 126 V C -0.119 176.101 176.094 0.211 0.000 1.208 126 V CA -1.460 60.788 62.300 -0.087 0.000 1.063 126 V CB 1.270 33.036 31.823 -0.094 0.000 1.098 126 V HN 0.791 nan 8.190 nan 0.000 0.452 127 N N -0.437 118.430 118.700 0.279 0.000 2.317 127 N HA 0.181 4.920 4.740 -0.000 0.000 0.245 127 N C 0.541 176.199 175.510 0.246 0.000 1.294 127 N CA 0.181 53.471 53.050 0.400 0.000 0.924 127 N CB 0.138 38.826 38.487 0.334 0.000 1.186 127 N HN 0.791 nan 8.380 nan 0.000 0.495 128 F N -0.039 119.858 119.950 -0.089 0.000 2.069 128 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 128 F C 1.559 177.285 175.800 -0.123 0.000 1.113 128 F CA 1.907 59.727 58.000 -0.300 0.000 1.214 128 F CB -0.281 38.332 39.000 -0.645 0.000 0.978 128 F HN 0.448 nan 8.300 nan 0.000 0.474 129 D N -0.229 120.177 120.400 0.009 0.000 2.116 129 D HA -0.183 4.456 4.640 -0.000 0.000 0.193 129 D C 2.314 178.530 176.300 -0.140 0.000 0.998 129 D CA 2.218 56.175 54.000 -0.072 0.000 0.836 129 D CB -0.881 39.949 40.800 0.050 0.000 0.951 129 D HN 0.311 nan 8.370 nan 0.000 0.449 130 T N 1.013 115.529 114.554 -0.065 0.000 2.720 130 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 130 T C 2.229 176.865 174.700 -0.107 0.000 1.037 130 T CA 0.676 62.739 62.100 -0.062 0.000 1.144 130 T CB -0.243 68.611 68.868 -0.023 0.000 0.864 130 T HN 0.181 nan 8.240 nan 0.000 0.444 131 I N 0.644 121.128 120.570 -0.142 0.000 2.179 131 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 131 I C 2.609 178.587 176.117 -0.232 0.000 1.088 131 I CA 1.340 62.542 61.300 -0.162 0.000 1.357 131 I CB -0.306 37.608 38.000 -0.144 0.000 1.051 131 I HN 0.186 nan 8.210 nan 0.000 0.409 132 K N 0.237 120.415 120.400 -0.370 0.000 2.103 132 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 132 K C 2.139 178.626 176.600 -0.188 0.000 1.048 132 K CA 1.258 57.347 56.287 -0.330 0.000 0.930 132 K CB -0.184 32.072 32.500 -0.408 0.000 0.716 132 K HN 0.288 nan 8.250 nan 0.000 0.444 133 E N 1.316 121.426 120.200 -0.150 0.000 2.031 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 133 E C 1.982 178.538 176.600 -0.074 0.000 0.994 133 E CA 1.338 57.683 56.400 -0.091 0.000 0.800 133 E CB -0.050 29.609 29.700 -0.068 0.000 0.752 133 E HN 0.265 nan 8.360 nan 0.000 0.447 134 M N 0.090 119.645 119.600 -0.075 0.000 2.073 134 M HA -0.261 4.218 4.480 -0.000 0.000 0.258 134 M C 2.764 179.036 176.300 -0.046 0.000 1.070 134 M CA 1.891 57.162 55.300 -0.048 0.000 1.103 134 M CB -0.631 31.941 32.600 -0.046 0.000 1.321 134 M HN 0.255 nan 8.290 nan 0.000 0.405 135 c N 0.336 118.880 118.600 -0.092 0.000 2.413 135 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 135 c C 3.114 177.135 174.090 -0.115 0.000 1.228 135 c CA 1.740 57.987 56.329 -0.136 0.000 1.731 135 c CB -1.518 40.868 42.510 -0.207 0.000 2.042 135 c HN 0.674 nan 8.230 nan 0.000 0.468 136 T N -0.126 114.368 114.554 -0.100 0.000 2.788 136 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 136 T C 1.917 176.602 174.700 -0.024 0.000 1.044 136 T CA 1.261 63.321 62.100 -0.067 0.000 1.139 136 T CB -0.474 68.355 68.868 -0.064 0.000 0.867 136 T HN 0.552 nan 8.240 nan 0.000 0.454 137 R N 1.614 122.103 120.500 -0.018 0.000 2.120 137 R HA 0.082 4.422 4.340 -0.000 0.000 0.234 137 R C 2.291 178.612 176.300 0.036 0.000 1.123 137 R CA 1.349 57.451 56.100 0.004 0.000 0.975 137 R CB -0.607 29.692 30.300 -0.002 0.000 0.866 137 R HN 0.515 nan 8.270 nan 0.000 0.446 138 A N -0.588 122.273 122.820 0.069 0.000 2.278 138 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 138 A C 1.160 178.895 177.584 0.253 0.000 1.213 138 A CA 0.734 52.867 52.037 0.160 0.000 0.840 138 A CB 0.024 19.176 19.000 0.254 0.000 0.866 138 A HN 0.531 nan 8.150 nan 0.000 0.489 139 G N -2.444 106.442 108.800 0.144 0.000 2.141 139 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.242 139 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.242 139 G C 0.688 175.660 174.900 0.121 0.000 0.982 139 G CA 0.381 45.568 45.100 0.145 0.000 0.662 139 G HN 1.406 nan 8.290 nan 0.000 0.527 140 G N -0.666 108.080 108.800 -0.090 0.000 3.211 140 G HA2 0.695 4.655 3.960 -0.000 0.000 0.167 140 G HA3 0.695 4.655 3.960 -0.000 0.000 0.167 140 G C -0.631 174.065 174.900 -0.340 0.000 1.212 140 G CA -0.199 44.616 45.100 -0.475 0.000 0.928 140 G HN 0.544 nan 8.290 nan 0.000 0.607 141 N N -1.675 116.781 118.700 -0.406 0.000 2.494 141 N HA 0.347 5.086 4.740 -0.000 0.000 0.270 141 N C -0.934 174.440 175.510 -0.227 0.000 1.285 141 N CA -0.712 52.193 53.050 -0.242 0.000 0.812 141 N CB 2.810 41.199 38.487 -0.163 0.000 1.557 141 N HN 0.581 nan 8.380 nan 0.000 0.487 142 I N 1.650 122.115 120.570 -0.174 0.000 2.752 142 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 142 I C 0.322 176.392 176.117 -0.079 0.000 1.197 142 I CA -0.112 61.101 61.300 -0.145 0.000 1.432 142 I CB 0.288 38.176 38.000 -0.186 0.000 1.359 142 I HN 0.676 nan 8.210 nan 0.000 0.571 143 A N 6.949 129.744 122.820 -0.042 0.000 2.483 143 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 143 A C -0.457 177.120 177.584 -0.012 0.000 1.070 143 A CA -0.171 51.888 52.037 0.036 0.000 0.770 143 A CB 0.809 19.840 19.000 0.051 0.000 1.008 143 A HN 0.767 nan 8.150 nan 0.000 0.497 144 V N 4.417 124.354 119.914 0.038 0.000 2.752 144 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 144 V C -2.722 173.403 176.094 0.052 0.000 1.133 144 V CA -1.657 60.637 62.300 -0.009 0.000 0.919 144 V CB 2.696 34.554 31.823 0.057 0.000 1.026 144 V HN 0.877 nan 8.190 nan 0.000 0.429 145 P HA 0.454 nan 4.420 nan 0.000 0.285 145 P C -0.604 176.814 177.300 0.196 0.000 1.259 145 P CA -0.340 62.820 63.100 0.101 0.000 0.794 145 P CB 1.273 33.044 31.700 0.117 0.000 0.940 146 R N 0.514 121.041 120.500 0.045 0.000 2.509 146 R HA 0.211 4.550 4.340 -0.000 0.000 0.297 146 R C 0.436 176.640 176.300 -0.160 0.000 0.951 146 R CA 0.131 56.268 56.100 0.063 0.000 1.103 146 R CB 0.694 31.003 30.300 0.015 0.000 1.283 146 R HN 0.621 nan 8.270 nan 0.000 0.534 147 T N -4.371 109.910 114.554 -0.456 0.000 2.868 147 T HA 0.304 4.654 4.350 -0.000 0.000 0.306 147 T C -2.581 171.672 174.700 -0.745 0.000 1.224 147 T CA -1.837 59.945 62.100 -0.530 0.000 1.012 147 T CB 2.533 71.285 68.868 -0.192 0.000 1.221 147 T HN -0.360 nan 8.240 nan 0.000 0.499 148 P HA -0.109 nan 4.420 nan 0.000 0.216 148 P C 1.368 178.594 177.300 -0.124 0.000 1.153 148 P CA 1.230 64.192 63.100 -0.230 0.000 0.858 148 P CB 0.194 31.876 31.700 -0.030 0.000 0.789 149 E N 0.020 120.164 120.200 -0.093 0.000 2.072 149 E HA -0.213 4.136 4.350 -0.000 0.000 0.191 149 E C 1.772 178.371 176.600 -0.001 0.000 0.985 149 E CA 1.061 57.446 56.400 -0.025 0.000 0.801 149 E CB -0.229 29.469 29.700 -0.003 0.000 0.750 149 E HN 0.292 nan 8.360 nan 0.000 0.452 150 E N 0.171 120.365 120.200 -0.010 0.000 2.153 150 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 150 E C 1.917 178.471 176.600 -0.076 0.000 0.988 150 E CA 1.018 57.464 56.400 0.077 0.000 0.811 150 E CB -0.146 29.649 29.700 0.157 0.000 0.746 150 E HN 0.218 nan 8.360 nan 0.000 0.466 151 N N 0.973 119.631 118.700 -0.071 0.000 2.142 151 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 151 N C 1.778 177.295 175.510 0.012 0.000 1.023 151 N CA 1.260 54.325 53.050 0.025 0.000 0.852 151 N CB 0.067 38.665 38.487 0.185 0.000 0.998 151 N HN -0.035 nan 8.380 nan 0.000 0.424 152 E N 0.147 120.355 120.200 0.013 0.000 2.150 152 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 152 E C 1.664 178.264 176.600 -0.002 0.000 0.985 152 E CA 1.154 57.568 56.400 0.023 0.000 0.814 152 E CB -0.494 29.225 29.700 0.031 0.000 0.752 152 E HN 0.418 nan 8.360 nan 0.000 0.466 153 A N 0.580 123.385 122.820 -0.025 0.000 1.877 153 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 153 A C 2.357 179.863 177.584 -0.130 0.000 1.186 153 A CA 1.522 53.545 52.037 -0.024 0.000 0.620 153 A CB -0.673 18.365 19.000 0.063 0.000 0.822 153 A HN 0.341 nan 8.150 nan 0.000 0.443 154 I N -0.273 120.118 120.570 -0.299 0.000 2.315 154 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 154 I C 2.925 178.968 176.117 -0.123 0.000 1.117 154 I CA 0.883 61.988 61.300 -0.325 0.000 1.404 154 I CB -0.309 37.427 38.000 -0.441 0.000 1.071 154 I HN 0.356 nan 8.210 nan 0.000 0.419 155 A N 0.952 123.741 122.820 -0.050 0.000 1.902 155 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 155 A C 2.532 180.141 177.584 0.042 0.000 1.181 155 A CA 2.214 54.265 52.037 0.023 0.000 0.623 155 A CB -0.901 18.134 19.000 0.059 0.000 0.818 155 A HN 0.524 nan 8.150 nan 0.000 0.443 156 S N 0.194 115.913 115.700 0.033 0.000 2.383 156 S HA -0.166 4.303 4.470 -0.000 0.000 0.229 156 S C 1.865 176.515 174.600 0.082 0.000 1.030 156 S CA 1.579 59.812 58.200 0.056 0.000 1.002 156 S CB -0.790 62.440 63.200 0.051 0.000 0.829 156 S HN 0.491 nan 8.310 nan 0.000 0.467 157 I N 2.158 122.765 120.570 0.062 0.000 2.252 157 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 157 I C 3.095 179.297 176.117 0.142 0.000 1.102 157 I CA 1.020 62.382 61.300 0.104 0.000 1.385 157 I CB -0.695 37.306 38.000 0.001 0.000 1.064 157 I HN 0.439 nan 8.210 nan 0.000 0.414 158 A N 0.897 123.762 122.820 0.075 0.000 1.877 158 A HA -0.268 4.051 4.320 -0.000 0.000 0.216 158 A C 2.400 180.079 177.584 0.158 0.000 1.186 158 A CA 1.968 54.069 52.037 0.107 0.000 0.620 158 A CB -0.566 18.494 19.000 0.100 0.000 0.822 158 A HN 0.340 nan 8.150 nan 0.000 0.443 159 K N -0.012 120.468 120.400 0.133 0.000 2.032 159 K HA -0.232 4.087 4.320 -0.000 0.000 0.209 159 K C 2.190 178.856 176.600 0.111 0.000 1.048 159 K CA 1.963 58.319 56.287 0.114 0.000 0.927 159 K CB -0.227 32.327 32.500 0.089 0.000 0.712 159 K HN 0.447 nan 8.250 nan 0.000 0.441 160 K N -0.518 119.966 120.400 0.140 0.000 2.103 160 K HA -0.192 4.127 4.320 -0.000 0.000 0.207 160 K C 1.345 177.966 176.600 0.036 0.000 1.048 160 K CA 1.671 58.017 56.287 0.099 0.000 0.930 160 K CB -0.096 32.497 32.500 0.155 0.000 0.716 160 K HN 0.225 nan 8.250 nan 0.000 0.444 161 Y N 0.380 120.688 120.300 0.013 0.000 2.457 161 Y HA 0.203 4.753 4.550 -0.000 0.000 0.263 161 Y C -0.136 175.759 175.900 -0.008 0.000 1.164 161 Y CA 0.037 58.139 58.100 0.004 0.000 1.274 161 Y CB -0.178 38.285 38.460 0.005 0.000 1.097 161 Y HN 0.168 nan 8.280 nan 0.000 0.523 162 N N 1.568 120.342 118.700 0.123 0.000 2.725 162 N HA -0.289 4.451 4.740 -0.000 0.000 0.251 162 N C -0.630 174.882 175.510 0.004 0.000 1.031 162 N CA 0.600 53.678 53.050 0.048 0.000 0.720 162 N CB -1.116 37.374 38.487 0.005 0.000 0.930 162 N HN 0.523 nan 8.380 nan 0.000 0.543 163 N N -0.656 118.066 118.700 0.037 0.000 2.484 163 N HA 0.263 5.002 4.740 -0.000 0.000 0.269 163 N C -1.206 174.344 175.510 0.066 0.000 1.237 163 N CA -0.610 52.407 53.050 -0.054 0.000 0.838 163 N CB 1.370 39.859 38.487 0.003 0.000 1.593 163 N HN 0.052 nan 8.380 nan 0.000 0.485 164 Y N 0.343 120.638 120.300 -0.008 0.000 2.300 164 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 164 Y C 0.229 176.061 175.900 -0.114 0.000 1.270 164 Y CA -0.836 57.242 58.100 -0.036 0.000 1.352 164 Y CB 1.217 39.657 38.460 -0.034 0.000 1.286 164 Y HN 0.069 nan 8.280 nan 0.000 0.536 165 V N 1.975 121.917 119.914 0.045 0.000 2.604 165 V HA 0.181 4.301 4.120 -0.000 0.000 0.305 165 V C -0.956 175.096 176.094 -0.070 0.000 1.043 165 V CA -1.152 61.120 62.300 -0.047 0.000 0.888 165 V CB 1.345 33.129 31.823 -0.065 0.000 0.995 165 V HN 0.463 nan 8.190 nan 0.000 0.429 166 Y N 4.278 124.578 120.300 -0.001 0.000 2.335 166 Y HA 0.504 5.053 4.550 -0.000 0.000 0.331 166 Y C 0.360 176.232 175.900 -0.045 0.000 1.094 166 Y CA -0.456 57.658 58.100 0.024 0.000 1.253 166 Y CB 0.892 39.457 38.460 0.176 0.000 1.203 166 Y HN 0.429 nan 8.280 nan 0.000 0.508 167 L N 1.810 123.074 121.223 0.068 0.000 2.387 167 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 167 L C 1.013 177.903 176.870 0.034 0.000 1.059 167 L CA -1.103 53.674 54.840 -0.105 0.000 0.801 167 L CB 1.028 42.820 42.059 -0.444 0.000 1.223 167 L HN 0.787 nan 8.230 nan 0.000 0.456 168 G N 2.959 111.762 108.800 0.005 0.000 3.008 168 G HA2 0.446 4.405 3.960 -0.000 0.000 0.272 168 G HA3 0.446 4.405 3.960 -0.000 0.000 0.272 168 G C -0.187 174.778 174.900 0.108 0.000 0.764 168 G CA -0.133 45.023 45.100 0.092 0.000 2.029 168 G HN 0.543 nan 8.290 nan 0.000 0.587 169 M N 0.529 120.175 119.600 0.076 0.000 2.523 169 M HA 0.649 5.129 4.480 -0.000 0.000 0.287 169 M C -1.480 174.772 176.300 -0.080 0.000 1.160 169 M CA -1.046 54.236 55.300 -0.031 0.000 0.902 169 M CB 1.680 34.222 32.600 -0.096 0.000 1.752 169 M HN 0.099 nan 8.290 nan 0.000 0.504 170 I N -1.940 118.516 120.570 -0.189 0.000 3.042 170 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 170 I C -0.833 175.207 176.117 -0.128 0.000 1.117 170 I CA -0.833 60.371 61.300 -0.160 0.000 1.003 170 I CB 2.164 40.007 38.000 -0.262 0.000 1.228 170 I HN 0.949 nan 8.210 nan 0.000 0.443 171 E N 1.863 121.952 120.200 -0.185 0.000 2.313 171 E HA 0.157 4.506 4.350 -0.000 0.000 0.276 171 E C -0.738 175.813 176.600 -0.082 0.000 1.031 171 E CA -0.330 55.735 56.400 -0.558 0.000 0.857 171 E CB 0.909 30.143 29.700 -0.777 0.000 1.040 171 E HN 0.583 nan 8.360 nan 0.000 0.408 172 D N 1.838 122.233 120.400 -0.009 0.000 2.273 172 D HA -0.147 4.493 4.640 -0.000 0.000 0.247 172 D C 1.407 177.651 176.300 -0.093 0.000 1.313 172 D CA 0.096 54.079 54.000 -0.028 0.000 0.974 172 D CB 0.434 41.177 40.800 -0.096 0.000 1.157 172 D HN 0.528 nan 8.370 nan 0.000 0.533 173 Q N -0.168 119.565 119.800 -0.112 0.000 2.119 173 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 173 Q C 0.366 176.314 176.000 -0.087 0.000 0.972 173 Q CA 1.109 56.860 55.803 -0.087 0.000 0.847 173 Q CB -1.026 27.664 28.738 -0.080 0.000 0.903 173 Q HN 0.523 nan 8.270 nan 0.000 0.433 174 T N 0.682 115.180 114.554 -0.092 0.000 2.794 174 T HA 0.509 4.859 4.350 -0.000 0.000 0.304 174 T C -2.579 172.053 174.700 -0.112 0.000 0.973 174 T CA -2.047 60.002 62.100 -0.085 0.000 0.972 174 T CB 0.864 69.692 68.868 -0.067 0.000 0.952 174 T HN -0.045 nan 8.240 nan 0.000 0.509 175 P HA 0.141 nan 4.420 nan 0.000 0.268 175 P C 1.314 178.527 177.300 -0.145 0.000 1.171 175 P CA 1.657 64.667 63.100 -0.150 0.000 0.761 175 P CB -0.016 31.623 31.700 -0.103 0.000 0.786 176 G N 1.210 109.896 108.800 -0.189 0.000 2.308 176 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.221 176 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.221 176 G C -0.243 174.618 174.900 -0.064 0.000 1.032 176 G CA -0.182 44.853 45.100 -0.108 0.000 0.623 176 G HN 0.571 nan 8.290 nan 0.000 0.506 177 D N 0.446 120.759 120.400 -0.145 0.000 2.163 177 D HA 0.679 5.319 4.640 -0.000 0.000 0.248 177 D C -0.576 175.608 176.300 -0.192 0.000 1.035 177 D CA 0.040 54.027 54.000 -0.023 0.000 0.872 177 D CB 1.395 42.194 40.800 -0.002 0.000 1.183 177 D HN 0.089 nan 8.370 nan 0.000 0.445 178 F N 1.012 121.047 119.950 0.141 0.000 2.561 178 F HA 0.304 4.830 4.527 -0.000 0.000 0.321 178 F C 0.703 176.535 175.800 0.053 0.000 1.065 178 F CA -0.795 57.271 58.000 0.110 0.000 0.934 178 F CB 1.681 40.758 39.000 0.128 0.000 1.215 178 F HN 0.265 nan 8.300 nan 0.000 0.471 179 H N -0.405 118.701 119.070 0.061 0.000 2.895 179 H HA 0.410 4.965 4.556 -0.000 0.000 0.373 179 H C -1.493 173.801 175.328 -0.057 0.000 1.174 179 H CA -1.112 54.894 56.048 -0.069 0.000 1.144 179 H CB 0.513 30.271 29.762 -0.007 0.000 1.793 179 H HN 0.587 nan 8.280 nan 0.000 0.551 180 Y N 0.529 120.904 120.300 0.125 0.000 2.385 180 Y HA -0.078 4.472 4.550 -0.000 0.000 0.346 180 Y C 1.651 177.584 175.900 0.056 0.000 1.270 180 Y CA -0.680 57.453 58.100 0.055 0.000 1.472 180 Y CB 0.596 39.106 38.460 0.083 0.000 1.354 180 Y HN 0.368 nan 8.280 nan 0.000 0.611 181 L N 1.159 122.511 121.223 0.215 0.000 2.362 181 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 181 L C 1.787 178.766 176.870 0.182 0.000 1.134 181 L CA 1.363 56.299 54.840 0.160 0.000 0.807 181 L CB -0.943 41.187 42.059 0.118 0.000 0.927 181 L HN 0.711 nan 8.230 nan 0.000 0.447 182 D N -1.619 118.897 120.400 0.193 0.000 2.371 182 D HA 0.038 4.677 4.640 -0.000 0.000 0.221 182 D C 1.729 178.133 176.300 0.174 0.000 0.986 182 D CA 0.971 55.060 54.000 0.148 0.000 0.899 182 D CB -0.044 40.824 40.800 0.114 0.000 0.902 182 D HN 0.265 nan 8.370 nan 0.000 0.530 183 G N -0.233 108.727 108.800 0.266 0.000 2.284 183 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 183 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 183 G C 0.582 175.607 174.900 0.208 0.000 1.009 183 G CA 0.194 45.431 45.100 0.229 0.000 0.625 183 G HN 0.825 nan 8.290 nan 0.000 0.501 184 A N 0.471 123.441 122.820 0.250 0.000 2.483 184 A HA 0.627 4.947 4.320 -0.000 0.000 0.238 184 A C 0.886 178.614 177.584 0.239 0.000 1.070 184 A CA 1.340 53.529 52.037 0.252 0.000 0.770 184 A CB 0.469 19.666 19.000 0.328 0.000 1.008 184 A HN 1.472 nan 8.150 nan 0.000 0.497 185 S N 0.716 116.506 115.700 0.151 0.000 2.565 185 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 185 S C 0.239 174.808 174.600 -0.052 0.000 1.309 185 S CA -0.658 57.583 58.200 0.068 0.000 1.043 185 S CB 0.196 63.441 63.200 0.075 0.000 0.939 185 S HN 0.684 nan 8.310 nan 0.000 0.504 186 V N 5.260 125.009 119.914 -0.274 0.000 2.814 186 V HA 0.026 4.146 4.120 -0.000 0.000 0.307 186 V C 1.064 177.184 176.094 0.044 0.000 1.089 186 V CA 0.649 62.703 62.300 -0.410 0.000 1.212 186 V CB 1.078 32.774 31.823 -0.212 0.000 0.912 186 V HN 1.061 nan 8.190 nan 0.000 0.497 187 S N 1.845 117.689 115.700 0.240 0.000 2.998 187 S HA 0.146 4.615 4.470 -0.000 0.000 0.208 187 S C 0.131 174.859 174.600 0.213 0.000 0.876 187 S CA 0.055 58.400 58.200 0.242 0.000 0.836 187 S CB -0.057 63.320 63.200 0.294 0.000 0.817 187 S HN 0.686 nan 8.310 nan 0.000 0.631 188 Y N 4.364 124.779 120.300 0.193 0.000 2.442 188 Y HA 0.423 4.973 4.550 -0.000 0.000 0.330 188 Y C 0.180 176.099 175.900 0.031 0.000 1.129 188 Y CA -0.013 58.149 58.100 0.103 0.000 1.365 188 Y CB 0.374 38.921 38.460 0.145 0.000 1.233 188 Y HN 0.289 nan 8.280 nan 0.000 0.529 189 T N 2.235 116.119 114.554 -1.116 0.000 2.883 189 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 189 T C -0.978 172.462 174.700 -2.099 0.000 1.117 189 T CA -1.079 60.052 62.100 -1.615 0.000 1.006 189 T CB 1.738 70.098 68.868 -0.847 0.000 1.191 189 T HN 0.608 nan 8.240 nan 0.000 0.508 190 N N 0.202 117.296 118.700 -2.677 0.000 2.635 190 N HA 0.247 4.987 4.740 -0.000 0.000 0.252 190 N C -1.723 172.995 175.510 -1.320 0.000 1.589 190 N CA -0.586 51.472 53.050 -1.653 0.000 0.828 190 N CB 0.210 37.937 38.487 -1.268 0.000 1.403 190 N HN 0.731 nan 8.380 nan 0.000 0.518 191 W N 0.835 121.694 121.300 -0.734 0.000 2.158 191 W HA 0.195 4.854 4.660 -0.000 0.000 0.339 191 W C 0.685 177.108 176.519 -0.160 0.000 1.294 191 W CA -0.397 56.760 57.345 -0.313 0.000 1.231 191 W CB 0.297 29.634 29.460 -0.205 0.000 1.143 191 W HN 0.189 nan 8.180 nan 0.000 0.571 192 Y N 4.397 124.798 120.300 0.169 0.000 2.411 192 Y HA 0.195 4.745 4.550 -0.000 0.000 0.333 192 Y C -1.807 174.161 175.900 0.115 0.000 1.186 192 Y CA -2.849 55.335 58.100 0.140 0.000 1.381 192 Y CB 0.049 38.662 38.460 0.255 0.000 1.273 192 Y HN 0.175 nan 8.280 nan 0.000 0.546 193 P HA 0.041 nan 4.420 nan 0.000 0.255 193 P C 0.399 177.609 177.300 -0.148 0.000 1.161 193 P CA 2.342 65.237 63.100 -0.342 0.000 0.768 193 P CB 0.025 31.446 31.700 -0.464 0.000 0.746 194 G N 2.220 110.974 108.800 -0.076 0.000 2.339 194 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 194 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 194 G C 0.041 174.903 174.900 -0.063 0.000 1.015 194 G CA -0.482 44.594 45.100 -0.040 0.000 0.635 194 G HN 0.489 nan 8.290 nan 0.000 0.499 195 E N 1.902 122.084 120.200 -0.031 0.000 2.349 195 E HA 0.444 4.794 4.350 -0.000 0.000 0.265 195 E C -2.492 173.724 176.600 -0.639 0.000 1.064 195 E CA -1.852 54.450 56.400 -0.164 0.000 0.886 195 E CB 0.601 30.372 29.700 0.117 0.000 1.036 195 E HN 0.199 nan 8.360 nan 0.000 0.413 196 P HA 0.186 nan 4.420 nan 0.000 0.271 196 P C -0.347 176.798 177.300 -0.259 0.000 1.220 196 P CA 0.262 62.975 63.100 -0.644 0.000 0.768 196 P CB 0.553 31.901 31.700 -0.586 0.000 0.848 197 R N 2.023 122.454 120.500 -0.115 0.000 2.644 197 R HA 0.673 5.013 4.340 -0.000 0.000 0.257 197 R C -1.529 174.776 176.300 0.007 0.000 1.082 197 R CA -0.548 55.525 56.100 -0.045 0.000 0.927 197 R CB 1.355 31.638 30.300 -0.029 0.000 1.258 197 R HN 0.713 nan 8.270 nan 0.000 0.459 198 G N 1.427 110.235 108.800 0.014 0.000 2.338 198 G HA2 0.080 4.040 3.960 -0.000 0.000 0.295 198 G HA3 0.080 4.040 3.960 -0.000 0.000 0.295 198 G C -0.300 174.616 174.900 0.027 0.000 1.461 198 G CA -0.526 44.594 45.100 0.033 0.000 0.817 198 G HN 0.571 nan 8.290 nan 0.000 0.556 199 Q N -0.536 119.284 119.800 0.034 0.000 1.978 199 Q HA -0.047 4.292 4.340 -0.000 0.000 0.211 199 Q C 1.853 177.865 176.000 0.019 0.000 1.013 199 Q CA 2.526 58.345 55.803 0.026 0.000 0.869 199 Q CB -0.204 28.553 28.738 0.032 0.000 0.953 199 Q HN 0.793 nan 8.270 nan 0.000 0.415 200 G N -0.825 107.988 108.800 0.022 0.000 3.244 200 G HA2 0.146 4.106 3.960 -0.000 0.000 0.197 200 G HA3 0.146 4.106 3.960 -0.000 0.000 0.197 200 G C 0.421 175.328 174.900 0.011 0.000 1.531 200 G CA -0.164 44.945 45.100 0.013 0.000 0.747 200 G HN 0.020 nan 8.290 nan 0.000 0.763 201 K N 0.196 120.602 120.400 0.009 0.000 1.973 201 K HA 0.044 4.364 4.320 -0.000 0.000 0.212 201 K C 0.019 176.632 176.600 0.021 0.000 1.047 201 K CA 1.146 57.434 56.287 0.002 0.000 0.937 201 K CB -0.195 32.301 32.500 -0.006 0.000 0.721 201 K HN 0.467 nan 8.250 nan 0.000 0.440 202 E N 0.209 120.434 120.200 0.041 0.000 2.291 202 E HA -0.235 4.115 4.350 -0.000 0.000 0.181 202 E C -0.125 176.550 176.600 0.125 0.000 1.480 202 E CA 0.321 56.772 56.400 0.085 0.000 0.674 202 E CB -0.761 29.002 29.700 0.105 0.000 1.108 202 E HN 0.324 nan 8.360 nan 0.000 0.357 203 K N -0.597 119.837 120.400 0.057 0.000 2.361 203 K HA 0.086 4.405 4.320 -0.000 0.000 0.196 203 K C 0.829 177.487 176.600 0.096 0.000 1.039 203 K CA 0.400 56.708 56.287 0.036 0.000 1.001 203 K CB 0.473 32.928 32.500 -0.076 0.000 0.795 203 K HN 0.254 nan 8.250 nan 0.000 0.495 204 c N 0.464 119.067 118.600 0.005 0.000 2.354 204 c HA 0.538 5.107 4.570 -0.000 0.000 0.381 204 c C 0.027 174.144 174.090 0.045 0.000 1.240 204 c CA -0.849 55.408 56.329 -0.120 0.000 2.089 204 c CB 1.486 43.746 42.510 -0.416 0.000 2.234 204 c HN -0.005 nan 8.230 nan 0.000 0.544 205 V N 1.839 121.737 119.914 -0.026 0.000 2.531 205 V HA 0.436 4.555 4.120 -0.000 0.000 0.301 205 V C -0.348 175.731 176.094 -0.026 0.000 1.034 205 V CA -0.389 61.851 62.300 -0.101 0.000 0.865 205 V CB 1.506 33.091 31.823 -0.397 0.000 0.995 205 V HN 0.994 nan 8.190 nan 0.000 0.424 206 E N 4.879 125.022 120.200 -0.096 0.000 2.221 206 E HA 0.733 5.083 4.350 -0.000 0.000 0.268 206 E C -0.763 175.616 176.600 -0.367 0.000 0.933 206 E CA -0.949 55.339 56.400 -0.187 0.000 0.809 206 E CB 2.674 32.254 29.700 -0.199 0.000 1.190 206 E HN 0.600 nan 8.360 nan 0.000 0.406 207 M N 3.401 122.812 119.600 -0.314 0.000 2.268 207 M HA 0.315 4.795 4.480 -0.000 0.000 0.344 207 M C -1.511 174.625 176.300 -0.274 0.000 1.106 207 M CA -0.598 54.531 55.300 -0.285 0.000 1.010 207 M CB 0.933 33.426 32.600 -0.179 0.000 1.649 207 M HN 0.683 nan 8.290 nan 0.000 0.443 208 Y N 1.271 121.371 120.300 -0.333 0.000 2.299 208 Y HA 0.053 4.603 4.550 -0.000 0.000 0.335 208 Y C 1.881 177.744 175.900 -0.061 0.000 1.287 208 Y CA -0.348 57.433 58.100 -0.533 0.000 1.424 208 Y CB 0.926 39.135 38.460 -0.418 0.000 1.326 208 Y HN 0.749 nan 8.280 nan 0.000 0.567 209 T N -3.323 111.420 114.554 0.315 0.000 3.051 209 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 209 T C 0.733 175.529 174.700 0.160 0.000 1.127 209 T CA 1.218 63.463 62.100 0.241 0.000 1.107 209 T CB -0.369 68.639 68.868 0.234 0.000 0.898 209 T HN 0.716 nan 8.240 nan 0.000 0.517 210 D N 0.358 120.855 120.400 0.161 0.000 2.339 210 D HA 0.268 4.908 4.640 -0.000 0.000 0.217 210 D C 1.669 178.055 176.300 0.143 0.000 1.050 210 D CA 0.535 54.616 54.000 0.136 0.000 0.856 210 D CB -0.473 40.408 40.800 0.135 0.000 0.922 210 D HN 0.511 nan 8.370 nan 0.000 0.518 211 G N 0.105 109.000 108.800 0.160 0.000 2.254 211 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 211 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 211 G C 0.569 175.605 174.900 0.226 0.000 1.003 211 G CA 0.256 45.458 45.100 0.169 0.000 0.622 211 G HN 0.772 nan 8.290 nan 0.000 0.507 212 T N -0.711 113.969 114.554 0.210 0.000 2.898 212 T HA 0.488 4.838 4.350 -0.000 0.000 0.301 212 T C 0.210 175.025 174.700 0.191 0.000 1.049 212 T CA 0.047 62.252 62.100 0.175 0.000 1.095 212 T CB 1.232 70.308 68.868 0.346 0.000 0.976 212 T HN 0.431 nan 8.240 nan 0.000 0.539 213 W N 1.479 122.654 121.300 -0.208 0.000 2.516 213 W HA 0.630 5.290 4.660 -0.000 0.000 0.343 213 W C 0.233 176.622 176.519 -0.218 0.000 1.094 213 W CA -1.157 55.963 57.345 -0.375 0.000 1.250 213 W CB 0.256 29.336 29.460 -0.635 0.000 1.308 213 W HN 0.849 nan 8.180 nan 0.000 0.588 214 N N 1.471 120.111 118.700 -0.100 0.000 2.425 214 N HA 0.131 4.871 4.740 -0.000 0.000 0.289 214 N C -1.282 174.273 175.510 0.076 0.000 1.074 214 N CA -0.441 52.586 53.050 -0.039 0.000 0.905 214 N CB 1.231 39.438 38.487 -0.467 0.000 1.586 214 N HN 0.343 nan 8.380 nan 0.000 0.490 215 D N 1.982 122.506 120.400 0.206 0.000 2.339 215 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 215 D C -0.046 176.333 176.300 0.133 0.000 1.115 215 D CA -0.003 54.100 54.000 0.172 0.000 0.917 215 D CB 1.654 42.587 40.800 0.223 0.000 1.192 215 D HN 0.711 nan 8.370 nan 0.000 0.428 216 R N -0.300 120.289 120.500 0.148 0.000 2.855 216 R HA 0.496 4.835 4.340 -0.000 0.000 0.274 216 R C -0.329 176.051 176.300 0.133 0.000 0.997 216 R CA -0.596 55.588 56.100 0.140 0.000 0.856 216 R CB 0.509 30.899 30.300 0.150 0.000 1.378 216 R HN 0.575 nan 8.270 nan 0.000 0.462 217 G N -0.251 108.625 108.800 0.127 0.000 2.634 217 G HA2 0.257 4.216 3.960 -0.000 0.000 0.255 217 G HA3 0.257 4.216 3.960 -0.000 0.000 0.255 217 G C 0.182 175.149 174.900 0.110 0.000 1.205 217 G CA -0.405 44.748 45.100 0.088 0.000 0.884 217 G HN 0.625 nan 8.290 nan 0.000 0.549 218 c N 0.151 118.743 118.600 -0.013 0.000 2.884 218 c HA 0.312 4.882 4.570 -0.000 0.000 0.287 218 c C 1.767 175.888 174.090 0.052 0.000 1.310 218 c CA -0.365 55.866 56.329 -0.164 0.000 1.725 218 c CB -1.513 40.802 42.510 -0.325 0.000 2.060 218 c HN 0.537 nan 8.230 nan 0.000 0.618 219 L N 0.077 121.392 121.223 0.155 0.000 2.728 219 L HA 0.128 4.468 4.340 -0.000 0.000 0.238 219 L C 0.938 177.917 176.870 0.182 0.000 1.143 219 L CA 0.360 55.299 54.840 0.164 0.000 0.937 219 L CB -0.326 41.782 42.059 0.082 0.000 1.225 219 L HN 0.363 nan 8.230 nan 0.000 0.507 220 Q N 0.024 120.004 119.800 0.299 0.000 2.396 220 Q HA 0.200 4.540 4.340 -0.000 0.000 0.221 220 Q C -0.697 175.509 176.000 0.343 0.000 1.025 220 Q CA 0.005 55.901 55.803 0.155 0.000 0.946 220 Q CB 0.745 29.552 28.738 0.116 0.000 1.224 220 Q HN 0.201 nan 8.270 nan 0.000 0.539 221 Y N 1.298 121.651 120.300 0.088 0.000 2.434 221 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 221 Y C 0.580 176.470 175.900 -0.017 0.000 0.965 221 Y CA -0.832 57.308 58.100 0.065 0.000 1.205 221 Y CB 0.859 39.341 38.460 0.037 0.000 1.121 221 Y HN 0.095 nan 8.280 nan 0.000 0.507 222 R N 2.458 123.042 120.500 0.141 0.000 2.803 222 R HA 0.317 4.657 4.340 -0.000 0.000 0.276 222 R C -1.003 175.309 176.300 0.020 0.000 0.978 222 R CA -1.553 54.526 56.100 -0.036 0.000 0.939 222 R CB 2.287 32.356 30.300 -0.385 0.000 1.179 222 R HN 0.579 nan 8.270 nan 0.000 0.472 223 L N 1.825 123.034 121.223 -0.023 0.000 2.559 223 L HA 0.116 4.455 4.340 -0.000 0.000 0.274 223 L C -0.195 176.641 176.870 -0.056 0.000 1.205 223 L CA 0.388 55.191 54.840 -0.062 0.000 0.907 223 L CB 0.315 42.304 42.059 -0.117 0.000 1.153 223 L HN 0.754 nan 8.230 nan 0.000 0.490 224 A N 5.922 128.702 122.820 -0.068 0.000 2.302 224 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 224 A C -0.669 176.865 177.584 -0.082 0.000 1.235 224 A CA -0.449 51.556 52.037 -0.053 0.000 0.876 224 A CB 0.189 19.160 19.000 -0.047 0.000 1.133 224 A HN 0.575 nan 8.150 nan 0.000 0.533 225 V N 2.625 122.499 119.914 -0.067 0.000 2.531 225 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 225 V C -0.213 175.864 176.094 -0.030 0.000 1.034 225 V CA -0.619 61.650 62.300 -0.052 0.000 0.865 225 V CB 1.262 33.034 31.823 -0.084 0.000 0.995 225 V HN 1.032 nan 8.190 nan 0.000 0.424 226 c N 3.519 122.121 118.600 0.002 0.000 2.562 226 c HA 0.789 5.359 4.570 -0.000 0.000 0.332 226 c C 0.011 174.066 174.090 -0.058 0.000 1.201 226 c CA -0.844 55.413 56.329 -0.120 0.000 1.803 226 c CB 1.409 43.736 42.510 -0.304 0.000 2.328 226 c HN 1.013 nan 8.230 nan 0.000 0.500 227 E N 0.640 120.696 120.200 -0.241 0.000 2.212 227 E HA 0.785 5.135 4.350 -0.000 0.000 0.268 227 E C -1.645 174.636 176.600 -0.532 0.000 0.902 227 E CA -0.333 55.937 56.400 -0.218 0.000 0.779 227 E CB 1.405 31.053 29.700 -0.086 0.000 1.172 227 E HN 0.515 nan 8.360 nan 0.000 0.409 228 F N 0.000 119.854 119.950 -0.161 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 228 F CB 0.000 38.943 39.000 -0.096 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574