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 3kas_1_B DATA FIRST_RESID 86 DATA SEQUENCE NELPSLcMLN NSFYYMRGGV NTFLIRVSDI SVLMKEYDVS IYEPEDLGNc DATA SEQUENCE LNKSDSSWAI HWFSNALGHD WLMDPPMLcR NKTKKEGSNI QFNISKADDA DATA SEQUENCE RVYGKKIRNG MRHLFRGFHD PcEEGKVcYL TINQcGDPSS FDYcGVNHLS DATA SEQUENCE KcQFDH 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 86 N HA 0.000 nan 4.740 nan 0.000 0.220 86 N C 0.000 175.502 175.510 -0.013 0.000 1.280 86 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 86 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 87 E N 0.885 121.082 120.200 -0.004 0.000 4.367 87 E HA 0.420 4.770 4.350 0.000 0.000 0.345 87 E C 0.118 176.718 176.600 -0.000 0.000 1.312 87 E CA -0.552 55.847 56.400 -0.001 0.000 2.005 87 E CB 0.581 30.282 29.700 0.002 0.000 1.642 87 E HN 0.486 nan 8.360 nan 0.000 0.783 88 L N 0.704 121.900 121.223 -0.044 0.000 2.488 88 L HA 0.278 4.619 4.340 0.000 0.000 0.249 88 L C -1.986 174.698 176.870 -0.310 0.000 1.151 88 L CA -1.817 52.916 54.840 -0.179 0.000 0.806 88 L CB -0.150 41.708 42.059 -0.335 0.000 1.261 88 L HN 0.188 nan 8.230 nan 0.000 0.484 89 P HA 0.078 nan 4.420 nan 0.000 0.269 89 P C -1.157 175.954 177.300 -0.314 0.000 1.209 89 P CA -0.257 62.571 63.100 -0.453 0.000 0.776 89 P CB 0.789 32.124 31.700 -0.609 0.000 0.876 90 S N 2.034 117.723 115.700 -0.019 0.000 2.578 90 S HA 0.738 5.209 4.470 0.000 0.000 0.301 90 S C -0.697 174.135 174.600 0.387 0.000 1.091 90 S CA -0.805 57.508 58.200 0.188 0.000 1.032 90 S CB 0.691 64.042 63.200 0.252 0.000 1.064 90 S HN 0.226 nan 8.310 nan 0.000 0.508 91 L N 0.965 122.322 121.223 0.223 0.000 2.341 91 L HA 0.794 5.134 4.340 0.000 0.000 0.267 91 L C -0.646 176.214 176.870 -0.017 0.000 1.009 91 L CA -0.886 54.032 54.840 0.129 0.000 0.819 91 L CB 2.018 43.825 42.059 -0.420 0.000 1.323 91 L HN 0.921 nan 8.230 nan 0.000 0.425 92 c N 2.853 121.429 118.600 -0.041 0.000 2.985 92 c HA 0.628 5.199 4.570 0.000 0.000 0.314 92 c C -0.705 173.497 174.090 0.186 0.000 1.215 92 c CA -0.635 55.575 56.329 -0.198 0.000 1.414 92 c CB 2.034 43.882 42.510 -1.103 0.000 1.842 92 c HN 0.911 nan 8.230 nan 0.000 0.477 93 M N 5.173 124.888 119.600 0.192 0.000 2.243 93 M HA 0.444 4.924 4.480 0.000 0.000 0.324 93 M C -0.706 175.616 176.300 0.036 0.000 1.031 93 M CA -0.591 54.764 55.300 0.092 0.000 0.949 93 M CB 1.452 34.182 32.600 0.216 0.000 1.615 93 M HN 0.829 nan 8.290 nan 0.000 0.430 94 L N 4.547 125.781 121.223 0.019 0.000 2.117 94 L HA 0.343 4.684 4.340 0.000 0.000 0.200 94 L C 0.463 177.345 176.870 0.020 0.000 1.110 94 L CA 1.620 56.515 54.840 0.090 0.000 0.774 94 L CB -0.111 42.110 42.059 0.270 0.000 0.934 94 L HN 0.934 nan 8.230 nan 0.000 0.456 95 N N -2.964 115.725 118.700 -0.018 0.000 3.294 95 N HA 0.178 4.918 4.740 0.000 0.000 0.355 95 N C 0.189 175.521 175.510 -0.298 0.000 1.497 95 N CA -0.500 52.490 53.050 -0.100 0.000 0.707 95 N CB -0.489 37.977 38.487 -0.035 0.000 1.732 95 N HN -0.131 nan 8.380 nan 0.000 0.640 96 N N -0.792 117.758 118.700 -0.249 0.000 2.573 96 N HA 0.014 4.755 4.740 0.000 0.000 0.187 96 N C 0.224 175.515 175.510 -0.365 0.000 1.107 96 N CA 0.605 53.503 53.050 -0.254 0.000 0.918 96 N CB -0.231 38.165 38.487 -0.153 0.000 0.966 96 N HN 0.462 nan 8.380 nan 0.000 0.448 97 S N -0.765 114.615 115.700 -0.533 0.000 2.512 97 S HA 0.280 4.750 4.470 0.000 0.000 0.216 97 S C -0.416 173.490 174.600 -1.158 0.000 1.006 97 S CA -0.156 57.561 58.200 -0.805 0.000 0.915 97 S CB 0.500 63.096 63.200 -1.006 0.000 0.824 97 S HN 0.099 nan 8.310 nan 0.000 0.497 98 F N 1.062 120.672 119.950 -0.566 0.000 2.579 98 F HA 0.521 5.048 4.527 0.000 0.000 0.325 98 F C -0.868 174.397 175.800 -0.891 0.000 1.162 98 F CA -1.385 56.249 58.000 -0.611 0.000 0.946 98 F CB 0.982 39.791 39.000 -0.318 0.000 1.211 98 F HN -0.035 nan 8.300 nan 0.000 0.447 99 Y N 1.663 121.705 120.300 -0.431 0.000 2.524 99 Y HA 0.729 5.279 4.550 0.000 0.000 0.344 99 Y C -1.076 174.516 175.900 -0.513 0.000 1.012 99 Y CA -1.526 56.267 58.100 -0.511 0.000 1.068 99 Y CB 1.955 39.865 38.460 -0.916 0.000 1.249 99 Y HN 0.430 nan 8.280 nan 0.000 0.468 100 Y N 1.791 122.204 120.300 0.188 0.000 2.504 100 Y HA 0.502 5.052 4.550 0.000 0.000 0.344 100 Y C -0.472 175.687 175.900 0.432 0.000 1.023 100 Y CA -1.174 57.103 58.100 0.294 0.000 1.020 100 Y CB 2.358 41.009 38.460 0.319 0.000 1.282 100 Y HN 0.561 nan 8.280 nan 0.000 0.454 101 M N 3.936 123.877 119.600 0.568 0.000 2.383 101 M HA 0.595 5.075 4.480 0.000 0.000 0.325 101 M C -1.470 175.136 176.300 0.511 0.000 1.092 101 M CA -0.605 54.997 55.300 0.504 0.000 0.961 101 M CB 1.645 34.350 32.600 0.175 0.000 1.672 101 M HN 0.758 nan 8.290 nan 0.000 0.438 102 R N 2.713 123.414 120.500 0.336 0.000 2.343 102 R HA 0.610 4.950 4.340 0.000 0.000 0.320 102 R C -0.852 175.507 176.300 0.100 0.000 0.956 102 R CA -0.332 55.804 56.100 0.061 0.000 0.836 102 R CB 1.741 31.786 30.300 -0.426 0.000 1.151 102 R HN 0.980 nan 8.270 nan 0.000 0.450 103 G N 2.150 111.072 108.800 0.202 0.000 2.660 103 G HA2 0.476 4.437 3.960 0.000 0.000 0.305 103 G HA3 0.476 4.437 3.960 0.000 0.000 0.305 103 G C 0.420 175.422 174.900 0.170 0.000 1.329 103 G CA 0.138 45.362 45.100 0.206 0.000 1.000 103 G HN 0.899 nan 8.290 nan 0.000 0.514 104 G N 1.257 110.114 108.800 0.095 0.000 2.629 104 G HA2 -0.271 3.690 3.960 0.000 0.000 0.313 104 G HA3 -0.271 3.690 3.960 0.000 0.000 0.313 104 G C 1.242 176.148 174.900 0.010 0.000 1.217 104 G CA 0.917 46.049 45.100 0.053 0.000 0.994 104 G HN 1.595 nan 8.290 nan 0.000 0.549 105 V N 2.381 122.302 119.914 0.011 0.000 3.633 105 V HA 0.319 4.439 4.120 0.000 0.000 0.283 105 V C 0.862 176.926 176.094 -0.051 0.000 1.305 105 V CA 1.184 63.469 62.300 -0.026 0.000 1.153 105 V CB -1.039 30.772 31.823 -0.020 0.000 0.950 105 V HN 0.503 nan 8.190 nan 0.000 0.432 106 N N -0.453 118.225 118.700 -0.036 0.000 2.417 106 N HA 0.549 5.289 4.740 0.000 0.000 0.300 106 N C -0.834 174.550 175.510 -0.210 0.000 1.102 106 N CA -0.327 52.629 53.050 -0.158 0.000 0.886 106 N CB 1.858 40.252 38.487 -0.155 0.000 1.203 106 N HN 0.079 nan 8.380 nan 0.000 0.496 107 T N 1.320 115.647 114.554 -0.379 0.000 2.887 107 T HA 0.547 4.897 4.350 0.000 0.000 0.288 107 T C -1.146 173.297 174.700 -0.428 0.000 1.021 107 T CA -0.471 61.512 62.100 -0.194 0.000 1.000 107 T CB 0.700 69.544 68.868 -0.040 0.000 1.034 107 T HN 0.217 nan 8.240 nan 0.000 0.467 108 F N 1.537 121.599 119.950 0.186 0.000 2.540 108 F HA 0.575 5.102 4.527 0.000 0.000 0.317 108 F C -0.359 175.567 175.800 0.209 0.000 1.104 108 F CA -1.295 56.799 58.000 0.157 0.000 0.913 108 F CB 1.402 40.441 39.000 0.066 0.000 1.170 108 F HN 0.306 nan 8.300 nan 0.000 0.450 109 L N 4.630 126.049 121.223 0.326 0.000 2.319 109 L HA 0.575 4.916 4.340 0.000 0.000 0.280 109 L C -0.884 176.039 176.870 0.088 0.000 1.099 109 L CA -0.038 54.888 54.840 0.143 0.000 0.828 109 L CB 0.231 42.409 42.059 0.198 0.000 1.150 109 L HN 0.481 nan 8.230 nan 0.000 0.442 110 I N 5.825 126.378 120.570 -0.028 0.000 2.436 110 I HA 0.532 4.702 4.170 0.000 0.000 0.289 110 I C -0.166 175.991 176.117 0.066 0.000 1.010 110 I CA -0.499 60.809 61.300 0.013 0.000 1.098 110 I CB 1.363 39.333 38.000 -0.049 0.000 1.266 110 I HN 0.614 nan 8.210 nan 0.000 0.434 111 R N 4.467 125.012 120.500 0.074 0.000 2.837 111 R HA 0.844 5.184 4.340 0.000 0.000 0.271 111 R C -1.535 174.816 176.300 0.084 0.000 0.993 111 R CA -1.051 55.096 56.100 0.078 0.000 0.931 111 R CB 2.928 33.225 30.300 -0.004 0.000 1.206 111 R HN 0.261 nan 8.270 nan 0.000 0.474 112 V N 1.589 121.563 119.914 0.101 0.000 2.483 112 V HA 0.565 4.686 4.120 0.000 0.000 0.297 112 V C -0.487 175.646 176.094 0.065 0.000 1.027 112 V CA -0.454 61.903 62.300 0.095 0.000 0.855 112 V CB 1.405 33.305 31.823 0.129 0.000 0.995 112 V HN 1.043 nan 8.190 nan 0.000 0.424 113 S N 1.892 117.646 115.700 0.091 0.000 2.727 113 S HA 0.413 4.883 4.470 0.000 0.000 0.278 113 S C -0.236 174.448 174.600 0.140 0.000 1.186 113 S CA -0.192 58.053 58.200 0.075 0.000 0.836 113 S CB 1.811 65.040 63.200 0.049 0.000 1.186 113 S HN 0.683 nan 8.310 nan 0.000 0.499 114 D N -0.107 120.366 120.400 0.121 0.000 2.319 114 D HA 0.224 4.865 4.640 0.000 0.000 0.230 114 D C 0.166 176.635 176.300 0.282 0.000 1.094 114 D CA -0.093 54.011 54.000 0.172 0.000 0.856 114 D CB -0.438 40.412 40.800 0.082 0.000 0.915 114 D HN 0.542 nan 8.370 nan 0.000 0.517 115 I N 1.213 121.921 120.570 0.231 0.000 2.359 115 I HA 0.194 4.364 4.170 0.000 0.000 0.294 115 I C 0.163 176.269 176.117 -0.019 0.000 0.987 115 I CA -0.571 60.801 61.300 0.120 0.000 1.225 115 I CB 1.618 39.659 38.000 0.069 0.000 1.366 115 I HN -0.031 nan 8.210 nan 0.000 0.466 116 S N 4.980 120.546 115.700 -0.224 0.000 2.536 116 S HA 0.604 5.074 4.470 0.000 0.000 0.298 116 S C 0.037 174.513 174.600 -0.206 0.000 1.083 116 S CA -0.609 57.284 58.200 -0.512 0.000 0.995 116 S CB 2.051 64.652 63.200 -0.997 0.000 1.058 116 S HN 0.530 nan 8.310 nan 0.000 0.488 117 V N -0.441 119.382 119.914 -0.151 0.000 3.398 117 V HA 0.488 4.609 4.120 0.000 0.000 0.298 117 V C -0.286 175.787 176.094 -0.035 0.000 1.496 117 V CA -0.181 62.087 62.300 -0.053 0.000 1.044 117 V CB -0.810 31.014 31.823 0.003 0.000 0.880 117 V HN 0.748 nan 8.190 nan 0.000 0.443 118 L N 1.260 122.443 121.223 -0.067 0.000 2.330 118 L HA 0.784 5.124 4.340 0.000 0.000 0.271 118 L C -0.514 176.350 176.870 -0.009 0.000 1.013 118 L CA -0.522 54.306 54.840 -0.019 0.000 0.816 118 L CB 2.042 44.086 42.059 -0.024 0.000 1.287 118 L HN 0.119 nan 8.230 nan 0.000 0.435 119 M N 0.655 120.286 119.600 0.051 0.000 2.446 119 M HA 0.336 4.816 4.480 0.000 0.000 0.294 119 M C 0.390 176.673 176.300 -0.028 0.000 1.158 119 M CA -0.745 54.578 55.300 0.038 0.000 0.899 119 M CB 3.005 35.685 32.600 0.133 0.000 1.687 119 M HN 0.454 nan 8.290 nan 0.000 0.455 120 K N 0.617 120.975 120.400 -0.071 0.000 2.089 120 K HA -0.219 4.101 4.320 0.000 0.000 0.210 120 K C 1.106 177.600 176.600 -0.177 0.000 1.048 120 K CA 1.817 58.044 56.287 -0.100 0.000 0.926 120 K CB -0.018 32.433 32.500 -0.082 0.000 0.714 120 K HN 0.557 nan 8.250 nan 0.000 0.448 121 E N -0.501 119.487 120.200 -0.353 0.000 2.204 121 E HA -0.161 4.190 4.350 0.000 0.000 0.195 121 E C 0.933 177.137 176.600 -0.661 0.000 0.990 121 E CA 1.327 57.328 56.400 -0.666 0.000 0.821 121 E CB 0.007 28.992 29.700 -1.192 0.000 0.750 121 E HN 0.467 nan 8.360 nan 0.000 0.477 122 Y N -0.941 119.357 120.300 -0.003 0.000 2.448 122 Y HA 0.307 4.857 4.550 0.000 0.000 0.257 122 Y C 0.374 176.270 175.900 -0.007 0.000 1.089 122 Y CA -0.480 57.619 58.100 -0.003 0.000 1.245 122 Y CB 0.804 39.261 38.460 -0.004 0.000 1.282 122 Y HN -0.143 nan 8.280 nan 0.000 0.529 123 D N -0.424 120.028 120.400 0.087 0.000 2.621 123 D HA 0.433 5.074 4.640 0.000 0.000 0.255 123 D C -0.661 175.638 176.300 -0.001 0.000 1.122 123 D CA -0.591 53.437 54.000 0.046 0.000 1.096 123 D CB 2.661 43.482 40.800 0.036 0.000 1.282 123 D HN -0.335 nan 8.370 nan 0.000 0.619 124 V N 1.036 120.940 119.914 -0.016 0.000 2.461 124 V HA 0.164 4.284 4.120 0.000 0.000 0.275 124 V C 0.382 176.415 176.094 -0.101 0.000 1.047 124 V CA -0.224 62.054 62.300 -0.037 0.000 0.955 124 V CB 1.182 32.992 31.823 -0.022 0.000 0.988 124 V HN 0.359 nan 8.190 nan 0.000 0.471 125 S N 5.779 121.388 115.700 -0.153 0.000 2.475 125 S HA 0.492 4.963 4.470 0.000 0.000 0.281 125 S C -0.125 174.201 174.600 -0.457 0.000 1.198 125 S CA -0.435 57.547 58.200 -0.363 0.000 1.063 125 S CB 0.450 63.344 63.200 -0.509 0.000 0.972 125 S HN 0.454 nan 8.310 nan 0.000 0.486 126 I N 4.916 125.250 120.570 -0.394 0.000 2.287 126 I HA 0.181 4.352 4.170 0.000 0.000 0.290 126 I C -0.143 175.878 176.117 -0.161 0.000 1.069 126 I CA -0.203 60.974 61.300 -0.205 0.000 1.237 126 I CB -0.349 37.613 38.000 -0.063 0.000 1.418 126 I HN 0.709 nan 8.210 nan 0.000 0.481 127 Y N 4.198 124.545 120.300 0.079 0.000 2.476 127 Y HA 0.085 4.636 4.550 0.000 0.000 0.283 127 Y C 1.048 177.042 175.900 0.156 0.000 1.109 127 Y CA -0.062 58.109 58.100 0.119 0.000 1.246 127 Y CB 0.409 38.900 38.460 0.050 0.000 1.068 127 Y HN 0.517 nan 8.280 nan 0.000 0.552 128 E N -0.959 119.323 120.200 0.136 0.000 2.393 128 E HA 0.301 4.651 4.350 0.000 0.000 0.273 128 E C -2.640 173.628 176.600 -0.553 0.000 0.918 128 E CA -2.396 53.911 56.400 -0.155 0.000 0.773 128 E CB 2.163 31.801 29.700 -0.103 0.000 1.275 128 E HN -0.253 nan 8.360 nan 0.000 0.451 129 P HA -0.172 nan 4.420 nan 0.000 0.218 129 P C 0.580 177.506 177.300 -0.622 0.000 1.148 129 P CA 1.283 63.554 63.100 -1.380 0.000 0.822 129 P CB 0.194 30.828 31.700 -1.778 0.000 0.784 130 E N -0.468 119.494 120.200 -0.395 0.000 2.160 130 E HA -0.179 4.171 4.350 0.000 0.000 0.195 130 E C 1.594 178.118 176.600 -0.128 0.000 0.991 130 E CA 1.143 57.430 56.400 -0.189 0.000 0.810 130 E CB -0.964 28.664 29.700 -0.119 0.000 0.742 130 E HN 0.291 nan 8.360 nan 0.000 0.466 131 D N 0.150 120.468 120.400 -0.136 0.000 2.221 131 D HA -0.132 4.509 4.640 0.000 0.000 0.204 131 D C 1.679 177.945 176.300 -0.057 0.000 0.982 131 D CA 0.616 54.576 54.000 -0.067 0.000 0.857 131 D CB -0.147 40.630 40.800 -0.038 0.000 0.934 131 D HN 0.219 nan 8.370 nan 0.000 0.475 132 L N 0.372 121.542 121.223 -0.088 0.000 2.261 132 L HA -0.099 4.242 4.340 0.000 0.000 0.216 132 L C 2.486 179.365 176.870 0.014 0.000 1.114 132 L CA 0.996 55.820 54.840 -0.026 0.000 0.777 132 L CB -0.681 41.367 42.059 -0.019 0.000 0.910 132 L HN 0.090 nan 8.230 nan 0.000 0.440 133 G N 1.353 110.156 108.800 0.006 0.000 2.475 133 G HA2 -0.322 3.639 3.960 0.000 0.000 0.220 133 G HA3 -0.322 3.639 3.960 0.000 0.000 0.220 133 G C 1.067 175.989 174.900 0.036 0.000 1.125 133 G CA 1.121 46.240 45.100 0.032 0.000 0.755 133 G HN 0.648 nan 8.290 nan 0.000 0.565 134 N N -0.725 117.989 118.700 0.023 0.000 2.295 134 N HA 0.151 4.891 4.740 0.000 0.000 0.221 134 N C 0.852 176.380 175.510 0.030 0.000 1.129 134 N CA 0.009 53.074 53.050 0.025 0.000 0.836 134 N CB -0.330 38.168 38.487 0.018 0.000 1.040 134 N HN 0.183 nan 8.380 nan 0.000 0.494 135 c N -0.756 117.869 118.600 0.042 0.000 3.188 135 c HA 0.432 5.002 4.570 0.000 0.000 0.315 135 c C 0.369 174.506 174.090 0.078 0.000 1.285 135 c CA -0.420 55.940 56.329 0.051 0.000 1.729 135 c CB -0.519 42.022 42.510 0.052 0.000 2.257 135 c HN 0.391 nan 8.230 nan 0.000 0.645 136 L N 0.626 121.902 121.223 0.088 0.000 2.370 136 L HA 0.408 4.749 4.340 0.000 0.000 0.266 136 L C 0.748 177.668 176.870 0.084 0.000 1.002 136 L CA -0.514 54.394 54.840 0.113 0.000 0.818 136 L CB 0.910 43.073 42.059 0.174 0.000 1.325 136 L HN -0.125 nan 8.230 nan 0.000 0.418 137 N N 0.930 119.672 118.700 0.071 0.000 2.073 137 N HA -0.162 4.578 4.740 0.000 0.000 0.199 137 N C 0.042 175.583 175.510 0.052 0.000 1.023 137 N CA 1.628 54.706 53.050 0.048 0.000 0.880 137 N CB 0.109 38.615 38.487 0.032 0.000 1.052 137 N HN 0.400 nan 8.380 nan 0.000 0.449 138 K N 0.508 120.951 120.400 0.071 0.000 2.389 138 K HA 0.151 4.471 4.320 0.000 0.000 0.261 138 K C 0.536 177.194 176.600 0.096 0.000 1.014 138 K CA -0.159 56.172 56.287 0.073 0.000 0.920 138 K CB 1.552 34.095 32.500 0.071 0.000 1.149 138 K HN -0.059 nan 8.250 nan 0.000 0.444 139 S N 2.293 118.040 115.700 0.078 0.000 2.441 139 S HA -0.197 4.273 4.470 0.000 0.000 0.242 139 S C 1.090 175.756 174.600 0.110 0.000 1.018 139 S CA 2.255 60.504 58.200 0.082 0.000 0.988 139 S CB -0.005 63.228 63.200 0.056 0.000 0.778 139 S HN 0.617 nan 8.310 nan 0.000 0.498 140 D N 0.482 120.950 120.400 0.113 0.000 2.333 140 D HA 0.019 4.660 4.640 0.000 0.000 0.208 140 D C 1.727 178.156 176.300 0.214 0.000 0.984 140 D CA 0.928 55.010 54.000 0.136 0.000 0.873 140 D CB -0.856 39.996 40.800 0.086 0.000 0.935 140 D HN 0.537 nan 8.370 nan 0.000 0.521 141 S N -0.675 115.164 115.700 0.230 0.000 2.631 141 S HA 0.089 4.559 4.470 0.000 0.000 0.217 141 S C 1.501 176.299 174.600 0.330 0.000 0.958 141 S CA -0.276 58.120 58.200 0.328 0.000 0.920 141 S CB -0.202 63.200 63.200 0.338 0.000 0.776 141 S HN 0.052 nan 8.310 nan 0.000 0.517 142 S N 1.286 117.144 115.700 0.264 0.000 2.442 142 S HA -0.066 4.404 4.470 0.000 0.000 0.236 142 S C 1.266 176.027 174.600 0.269 0.000 1.007 142 S CA 0.819 59.145 58.200 0.210 0.000 0.965 142 S CB -0.587 62.705 63.200 0.154 0.000 0.773 142 S HN 0.878 nan 8.310 nan 0.000 0.504 143 W N 2.708 124.114 121.300 0.177 0.000 2.317 143 W HA -0.289 4.371 4.660 0.000 0.000 0.318 143 W C 2.145 178.816 176.519 0.254 0.000 1.227 143 W CA 1.449 58.924 57.345 0.217 0.000 1.269 143 W CB -0.718 28.832 29.460 0.150 0.000 1.155 143 W HN 0.339 nan 8.180 nan 0.000 0.484 144 A N 1.081 123.785 122.820 -0.194 0.000 1.933 144 A HA -0.168 4.152 4.320 0.000 0.000 0.218 144 A C 1.916 179.412 177.584 -0.146 0.000 1.175 144 A CA 1.938 53.784 52.037 -0.319 0.000 0.628 144 A CB -0.872 18.086 19.000 -0.071 0.000 0.814 144 A HN 0.316 nan 8.150 nan 0.000 0.444 145 I N -0.882 119.617 120.570 -0.118 0.000 2.353 145 I HA -0.165 4.006 4.170 0.000 0.000 0.248 145 I C 2.214 178.483 176.117 0.254 0.000 1.119 145 I CA 1.598 62.916 61.300 0.030 0.000 1.417 145 I CB -1.844 36.164 38.000 0.014 0.000 1.078 145 I HN 0.596 nan 8.210 nan 0.000 0.421 146 H N -0.245 118.889 119.070 0.105 0.000 2.290 146 H HA -0.302 4.254 4.556 0.000 0.000 0.298 146 H C 2.402 177.800 175.328 0.116 0.000 1.087 146 H CA 2.206 58.376 56.048 0.203 0.000 1.291 146 H CB -0.157 29.683 29.762 0.130 0.000 1.369 146 H HN 0.352 nan 8.280 nan 0.000 0.492 147 W N 0.879 121.984 121.300 -0.326 0.000 2.338 147 W HA -0.294 4.366 4.660 0.000 0.000 0.304 147 W C 2.119 178.562 176.519 -0.126 0.000 1.212 147 W CA 1.879 58.962 57.345 -0.437 0.000 1.264 147 W CB -0.777 28.203 29.460 -0.801 0.000 1.142 147 W HN 0.249 nan 8.180 nan 0.000 0.512 148 F N 1.345 121.186 119.950 -0.181 0.000 2.113 148 F HA -0.163 4.364 4.527 0.000 0.000 0.297 148 F C 2.536 178.116 175.800 -0.366 0.000 1.103 148 F CA 2.413 60.186 58.000 -0.380 0.000 1.248 148 F CB -0.955 38.006 39.000 -0.065 0.000 0.999 148 F HN -0.211 nan 8.300 nan 0.000 0.475 149 S N 0.850 116.477 115.700 -0.122 0.000 2.365 149 S HA -0.247 4.224 4.470 0.000 0.000 0.225 149 S C 1.691 176.105 174.600 -0.310 0.000 1.039 149 S CA 1.703 59.793 58.200 -0.182 0.000 1.033 149 S CB -0.608 62.578 63.200 -0.022 0.000 0.887 149 S HN 0.450 nan 8.310 nan 0.000 0.447 150 N N 1.988 120.558 118.700 -0.217 0.000 2.106 150 N HA 0.063 4.803 4.740 0.000 0.000 0.188 150 N C 1.816 177.059 175.510 -0.445 0.000 1.029 150 N CA 1.244 54.151 53.050 -0.238 0.000 0.848 150 N CB -0.829 37.604 38.487 -0.091 0.000 1.007 150 N HN 0.414 nan 8.380 nan 0.000 0.423 151 A N 0.366 122.747 122.820 -0.732 0.000 2.032 151 A HA -0.103 4.217 4.320 0.000 0.000 0.221 151 A C 2.019 179.189 177.584 -0.689 0.000 1.165 151 A CA 1.051 52.590 52.037 -0.829 0.000 0.645 151 A CB -0.534 17.631 19.000 -1.391 0.000 0.807 151 A HN 0.189 nan 8.150 nan 0.000 0.453 152 L N -1.967 118.805 121.223 -0.752 0.000 2.341 152 L HA 0.227 4.568 4.340 0.000 0.000 0.214 152 L C 1.790 178.349 176.870 -0.518 0.000 1.115 152 L CA 1.648 56.055 54.840 -0.722 0.000 0.820 152 L CB -0.150 41.372 42.059 -0.894 0.000 0.944 152 L HN 0.681 nan 8.230 nan 0.000 0.452 153 G N -2.313 106.239 108.800 -0.414 0.000 2.192 153 G HA2 -0.289 3.672 3.960 0.000 0.000 0.193 153 G HA3 -0.289 3.672 3.960 0.000 0.000 0.193 153 G C 0.322 175.075 174.900 -0.246 0.000 0.999 153 G CA 0.095 45.004 45.100 -0.319 0.000 0.659 153 G HN 0.496 nan 8.290 nan 0.000 0.503 154 H N 1.513 120.378 119.070 -0.342 0.000 3.004 154 H HA 0.462 5.019 4.556 0.000 0.000 0.316 154 H C -0.468 174.618 175.328 -0.405 0.000 1.014 154 H CA 0.680 56.543 56.048 -0.309 0.000 1.454 154 H CB 0.790 30.319 29.762 -0.388 0.000 1.472 154 H HN 0.081 nan 8.280 nan 0.000 0.571 155 D N 4.499 124.452 120.400 -0.746 0.000 2.373 155 D HA -0.011 4.629 4.640 0.000 0.000 0.227 155 D C 0.137 176.092 176.300 -0.576 0.000 1.091 155 D CA -0.457 53.249 54.000 -0.489 0.000 0.840 155 D CB 0.279 40.926 40.800 -0.255 0.000 1.060 155 D HN 0.682 nan 8.370 nan 0.000 0.502 156 W N 2.873 124.115 121.300 -0.098 0.000 2.335 156 W HA -0.156 4.504 4.660 0.000 0.000 0.311 156 W C 2.080 178.596 176.519 -0.005 0.000 1.213 156 W CA -0.027 57.338 57.345 0.033 0.000 1.274 156 W CB -0.176 29.353 29.460 0.115 0.000 1.148 156 W HN 0.396 nan 8.180 nan 0.000 0.498 157 L N -0.541 120.800 121.223 0.196 0.000 2.217 157 L HA -0.070 4.270 4.340 0.000 0.000 0.211 157 L C 1.934 178.826 176.870 0.037 0.000 1.107 157 L CA 1.722 56.631 54.840 0.116 0.000 0.783 157 L CB -0.430 41.683 42.059 0.091 0.000 0.919 157 L HN -0.056 nan 8.230 nan 0.000 0.442 158 M N -1.791 117.789 119.600 -0.033 0.000 2.567 158 M HA 0.192 4.672 4.480 0.000 0.000 0.261 158 M C 0.129 176.362 176.300 -0.112 0.000 1.180 158 M CA 0.280 55.542 55.300 -0.063 0.000 1.143 158 M CB -0.419 32.140 32.600 -0.069 0.000 1.319 158 M HN 0.025 nan 8.290 nan 0.000 0.490 159 D N 0.778 121.050 120.400 -0.214 0.000 2.332 159 D HA 0.366 5.006 4.640 0.000 0.000 0.252 159 D C -2.235 173.904 176.300 -0.269 0.000 1.050 159 D CA -1.396 52.418 54.000 -0.310 0.000 0.970 159 D CB 0.601 41.112 40.800 -0.482 0.000 1.141 159 D HN -0.048 nan 8.370 nan 0.000 0.485 160 P HA 0.158 nan 4.420 nan 0.000 0.264 160 P C -2.460 174.720 177.300 -0.201 0.000 1.193 160 P CA -0.707 62.211 63.100 -0.304 0.000 0.763 160 P CB -0.320 31.105 31.700 -0.459 0.000 0.810 161 P HA 0.053 nan 4.420 nan 0.000 0.268 161 P C 0.132 177.288 177.300 -0.239 0.000 1.204 161 P CA 0.067 63.069 63.100 -0.163 0.000 0.768 161 P CB 0.136 31.591 31.700 -0.408 0.000 0.842 162 M N 3.141 122.541 119.600 -0.334 0.000 2.228 162 M HA 0.320 4.800 4.480 0.000 0.000 0.326 162 M C -1.021 175.091 176.300 -0.312 0.000 1.122 162 M CA 0.170 55.197 55.300 -0.456 0.000 1.161 162 M CB -0.342 31.651 32.600 -1.012 0.000 1.437 162 M HN 0.129 nan 8.290 nan 0.000 0.465 163 L N 1.739 122.821 121.223 -0.234 0.000 2.334 163 L HA 0.803 5.143 4.340 0.000 0.000 0.270 163 L C -0.117 176.685 176.870 -0.112 0.000 1.018 163 L CA -0.740 54.010 54.840 -0.151 0.000 0.811 163 L CB 1.790 43.792 42.059 -0.094 0.000 1.271 163 L HN 1.093 nan 8.230 nan 0.000 0.443 164 c N 0.612 119.171 118.600 -0.068 0.000 3.239 164 c HA 0.520 5.090 4.570 0.000 0.000 0.329 164 c C -0.493 173.596 174.090 -0.003 0.000 1.252 164 c CA -1.132 55.182 56.329 -0.025 0.000 1.323 164 c CB 2.012 44.510 42.510 -0.021 0.000 1.663 164 c HN 0.968 nan 8.230 nan 0.000 0.487 165 R N 2.824 123.334 120.500 0.018 0.000 2.298 165 R HA 0.251 4.591 4.340 0.000 0.000 0.310 165 R C 0.326 176.640 176.300 0.023 0.000 1.068 165 R CA -0.099 56.014 56.100 0.022 0.000 0.957 165 R CB 0.454 30.769 30.300 0.025 0.000 1.003 165 R HN 0.882 nan 8.270 nan 0.000 0.454 166 N N 3.532 122.245 118.700 0.022 0.000 2.217 166 N HA -0.156 4.584 4.740 0.000 0.000 0.268 166 N C 0.636 176.159 175.510 0.023 0.000 1.290 166 N CA 0.704 53.767 53.050 0.022 0.000 0.831 166 N CB 0.853 39.354 38.487 0.024 0.000 1.057 166 N HN 0.713 nan 8.380 nan 0.000 0.481 167 K N 2.171 122.586 120.400 0.025 0.000 2.286 167 K HA -0.177 4.143 4.320 0.000 0.000 0.203 167 K C 1.319 177.931 176.600 0.019 0.000 1.045 167 K CA 1.823 58.126 56.287 0.027 0.000 0.935 167 K CB -0.086 32.433 32.500 0.031 0.000 0.737 167 K HN 0.765 nan 8.250 nan 0.000 0.460 168 T N -1.445 113.118 114.554 0.016 0.000 3.023 168 T HA 0.026 4.376 4.350 0.000 0.000 0.266 168 T C 0.593 175.297 174.700 0.007 0.000 1.093 168 T CA 0.139 62.246 62.100 0.011 0.000 1.129 168 T CB 0.018 68.893 68.868 0.012 0.000 0.899 168 T HN 0.112 nan 8.240 nan 0.000 0.491 169 K N 1.910 122.315 120.400 0.007 0.000 2.276 169 K HA 0.159 4.479 4.320 0.000 0.000 0.259 169 K C 1.108 177.705 176.600 -0.006 0.000 1.001 169 K CA -0.229 56.059 56.287 0.001 0.000 0.927 169 K CB 0.556 33.058 32.500 0.004 0.000 0.969 169 K HN 0.409 nan 8.250 nan 0.000 0.490 170 K N 0.765 121.158 120.400 -0.013 0.000 2.458 170 K HA -0.005 4.315 4.320 0.000 0.000 0.194 170 K C 0.400 176.978 176.600 -0.036 0.000 1.024 170 K CA 0.521 56.795 56.287 -0.022 0.000 1.108 170 K CB 0.287 32.774 32.500 -0.022 0.000 0.846 170 K HN 0.390 nan 8.250 nan 0.000 0.518 171 E N 1.356 121.536 120.200 -0.034 0.000 2.072 171 E HA -0.047 4.303 4.350 0.000 0.000 0.190 171 E C 1.751 178.303 176.600 -0.081 0.000 0.982 171 E CA 1.656 58.024 56.400 -0.054 0.000 0.803 171 E CB -0.022 29.659 29.700 -0.032 0.000 0.755 171 E HN 0.534 nan 8.360 nan 0.000 0.453 172 G N -0.199 108.571 108.800 -0.050 0.000 2.613 172 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 172 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 172 G C 0.230 175.136 174.900 0.010 0.000 1.508 172 G CA 0.254 45.345 45.100 -0.015 0.000 0.788 172 G HN 0.287 nan 8.290 nan 0.000 0.603 173 S N -0.138 115.579 115.700 0.028 0.000 2.549 173 S HA 0.367 4.838 4.470 0.000 0.000 0.286 173 S C -0.354 174.295 174.600 0.082 0.000 1.314 173 S CA 0.063 58.303 58.200 0.068 0.000 1.062 173 S CB 0.892 64.156 63.200 0.106 0.000 0.865 173 S HN 0.534 nan 8.310 nan 0.000 0.498 174 N N 2.172 120.925 118.700 0.088 0.000 2.905 174 N HA 0.331 5.071 4.740 0.000 0.000 0.255 174 N C -2.013 173.547 175.510 0.084 0.000 1.199 174 N CA -0.379 52.728 53.050 0.094 0.000 0.911 174 N CB 0.512 39.041 38.487 0.069 0.000 1.550 174 N HN 0.617 nan 8.380 nan 0.000 0.599 175 I N 2.038 122.679 120.570 0.119 0.000 2.359 175 I HA 0.361 4.531 4.170 0.000 0.000 0.294 175 I C -0.052 176.154 176.117 0.148 0.000 0.987 175 I CA -0.254 61.102 61.300 0.092 0.000 1.225 175 I CB 1.756 39.836 38.000 0.134 0.000 1.366 175 I HN 0.475 nan 8.210 nan 0.000 0.466 176 Q N 6.254 126.083 119.800 0.049 0.000 2.290 176 Q HA 0.503 4.843 4.340 0.000 0.000 0.269 176 Q C -1.817 174.251 176.000 0.113 0.000 1.016 176 Q CA -0.489 55.400 55.803 0.143 0.000 0.754 176 Q CB 1.187 29.952 28.738 0.046 0.000 1.247 176 Q HN 0.523 nan 8.270 nan 0.000 0.451 177 F N 2.425 122.464 119.950 0.149 0.000 2.420 177 F HA 0.343 4.870 4.527 0.000 0.000 0.342 177 F C 0.670 176.632 175.800 0.271 0.000 1.113 177 F CA -0.940 57.167 58.000 0.179 0.000 1.059 177 F CB 1.193 40.267 39.000 0.123 0.000 1.128 177 F HN 0.477 nan 8.300 nan 0.000 0.475 178 N N 5.129 124.082 118.700 0.422 0.000 2.469 178 N HA 0.186 4.926 4.740 0.000 0.000 0.239 178 N C 0.020 175.664 175.510 0.223 0.000 1.053 178 N CA -0.149 53.069 53.050 0.279 0.000 0.937 178 N CB 0.449 39.069 38.487 0.221 0.000 1.163 178 N HN 0.694 nan 8.380 nan 0.000 0.509 179 I N 0.025 120.625 120.570 0.050 0.000 3.816 179 I HA 0.330 4.500 4.170 0.000 0.000 0.334 179 I C -0.167 175.901 176.117 -0.083 0.000 1.551 179 I CA -0.606 60.697 61.300 0.006 0.000 1.153 179 I CB -0.062 37.894 38.000 -0.073 0.000 1.197 179 I HN 0.015 nan 8.210 nan 0.000 0.439 180 S N 2.028 117.639 115.700 -0.147 0.000 2.563 180 S HA 0.045 4.515 4.470 0.000 0.000 0.294 180 S C 0.756 175.310 174.600 -0.077 0.000 1.279 180 S CA 0.019 58.124 58.200 -0.158 0.000 1.069 180 S CB 0.425 63.518 63.200 -0.178 0.000 0.828 180 S HN 0.434 nan 8.310 nan 0.000 0.497 181 K N 1.964 122.320 120.400 -0.073 0.000 3.277 181 K HA 0.184 4.504 4.320 0.000 0.000 0.291 181 K C 0.326 176.904 176.600 -0.037 0.000 0.994 181 K CA -0.159 56.100 56.287 -0.048 0.000 1.147 181 K CB -0.326 32.146 32.500 -0.047 0.000 1.185 181 K HN 0.590 nan 8.250 nan 0.000 0.422 182 A N 0.141 122.941 122.820 -0.034 0.000 2.350 182 A HA 0.267 4.587 4.320 0.000 0.000 0.318 182 A C 0.010 177.587 177.584 -0.012 0.000 1.132 182 A CA -0.789 51.235 52.037 -0.023 0.000 0.811 182 A CB 0.935 19.919 19.000 -0.025 0.000 1.313 182 A HN 0.177 nan 8.150 nan 0.000 0.454 183 D N 0.084 120.479 120.400 -0.008 0.000 2.106 183 D HA -0.173 4.467 4.640 0.000 0.000 0.191 183 D C 1.017 177.317 176.300 -0.001 0.000 0.997 183 D CA 2.091 56.088 54.000 -0.004 0.000 0.834 183 D CB 0.101 40.899 40.800 -0.004 0.000 0.956 183 D HN 0.644 nan 8.370 nan 0.000 0.448 184 D N -0.686 119.713 120.400 -0.001 0.000 2.178 184 D HA -0.039 4.601 4.640 0.000 0.000 0.201 184 D C 1.062 177.365 176.300 0.005 0.000 0.980 184 D CA 1.034 55.033 54.000 -0.001 0.000 0.842 184 D CB 0.026 40.825 40.800 -0.002 0.000 0.948 184 D HN 0.192 nan 8.370 nan 0.000 0.472 185 A N -0.506 122.324 122.820 0.017 0.000 2.589 185 A HA 0.222 4.542 4.320 0.000 0.000 0.283 185 A C 1.759 179.387 177.584 0.073 0.000 1.187 185 A CA -0.285 51.788 52.037 0.059 0.000 0.957 185 A CB 0.067 19.107 19.000 0.067 0.000 1.175 185 A HN 0.058 nan 8.150 nan 0.000 0.532 186 R N -0.620 119.900 120.500 0.032 0.000 2.062 186 R HA -0.079 4.261 4.340 0.000 0.000 0.231 186 R C 1.788 178.096 176.300 0.013 0.000 1.136 186 R CA 2.011 58.117 56.100 0.011 0.000 0.948 186 R CB -0.275 30.024 30.300 -0.002 0.000 0.845 186 R HN 0.279 nan 8.270 nan 0.000 0.430 187 V N 0.349 120.279 119.914 0.027 0.000 2.427 187 V HA -0.216 3.904 4.120 0.000 0.000 0.248 187 V C 1.902 178.012 176.094 0.028 0.000 1.051 187 V CA 1.849 64.157 62.300 0.014 0.000 1.048 187 V CB -0.521 31.310 31.823 0.013 0.000 0.666 187 V HN 0.499 nan 8.190 nan 0.000 0.456 188 Y N 1.635 121.901 120.300 -0.057 0.000 2.145 188 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 188 Y C 2.253 178.115 175.900 -0.064 0.000 1.145 188 Y CA 2.011 60.074 58.100 -0.061 0.000 1.148 188 Y CB -0.944 37.491 38.460 -0.042 0.000 0.981 188 Y HN 0.241 nan 8.280 nan 0.000 0.507 189 G N 0.627 109.376 108.800 -0.085 0.000 2.418 189 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 189 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 189 G C 1.785 176.570 174.900 -0.191 0.000 1.158 189 G CA 0.827 45.822 45.100 -0.174 0.000 0.771 189 G HN 0.225 nan 8.290 nan 0.000 0.545 190 K N 0.514 120.838 120.400 -0.127 0.000 2.089 190 K HA -0.146 4.174 4.320 0.000 0.000 0.210 190 K C 2.353 178.851 176.600 -0.170 0.000 1.048 190 K CA 1.528 57.747 56.287 -0.114 0.000 0.926 190 K CB -0.277 32.177 32.500 -0.077 0.000 0.714 190 K HN 0.395 nan 8.250 nan 0.000 0.448 191 K N 0.389 120.653 120.400 -0.227 0.000 2.031 191 K HA -0.066 4.255 4.320 0.000 0.000 0.205 191 K C 2.115 178.493 176.600 -0.370 0.000 1.049 191 K CA 0.746 56.868 56.287 -0.274 0.000 0.939 191 K CB 0.053 32.390 32.500 -0.271 0.000 0.717 191 K HN -0.067 nan 8.250 nan 0.000 0.438 192 I N 1.617 121.896 120.570 -0.486 0.000 2.226 192 I HA -0.230 3.940 4.170 0.000 0.000 0.245 192 I C 2.253 178.088 176.117 -0.470 0.000 1.100 192 I CA 1.423 62.400 61.300 -0.538 0.000 1.374 192 I CB -1.056 36.574 38.000 -0.616 0.000 1.057 192 I HN 0.233 nan 8.210 nan 0.000 0.413 193 R N 0.412 120.699 120.500 -0.355 0.000 2.096 193 R HA -0.159 4.181 4.340 0.000 0.000 0.235 193 R C 2.118 178.255 176.300 -0.272 0.000 1.127 193 R CA 1.167 57.087 56.100 -0.299 0.000 0.968 193 R CB -0.441 29.823 30.300 -0.060 0.000 0.861 193 R HN 0.488 nan 8.270 nan 0.000 0.440 194 N N 0.275 118.846 118.700 -0.215 0.000 2.104 194 N HA -0.145 4.595 4.740 0.000 0.000 0.190 194 N C 1.891 177.266 175.510 -0.226 0.000 1.024 194 N CA 1.543 54.500 53.050 -0.155 0.000 0.853 194 N CB -0.140 38.243 38.487 -0.172 0.000 1.008 194 N HN 0.283 nan 8.380 nan 0.000 0.424 195 G N 1.562 110.132 108.800 -0.384 0.000 2.446 195 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 195 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 195 G C 1.579 176.246 174.900 -0.389 0.000 1.168 195 G CA 0.564 45.394 45.100 -0.449 0.000 0.771 195 G HN 0.211 nan 8.290 nan 0.000 0.551 196 M N 0.287 119.572 119.600 -0.524 0.000 2.149 196 M HA -0.026 4.454 4.480 0.000 0.000 0.261 196 M C 2.591 178.679 176.300 -0.354 0.000 1.064 196 M CA 1.124 56.047 55.300 -0.628 0.000 1.102 196 M CB -0.908 30.796 32.600 -1.493 0.000 1.369 196 M HN 0.241 nan 8.290 nan 0.000 0.408 197 R N -1.269 119.106 120.500 -0.208 0.000 2.096 197 R HA -0.160 4.181 4.340 0.000 0.000 0.235 197 R C 2.001 178.356 176.300 0.092 0.000 1.127 197 R CA 1.210 57.363 56.100 0.089 0.000 0.968 197 R CB -0.422 29.968 30.300 0.150 0.000 0.861 197 R HN 0.446 nan 8.270 nan 0.000 0.440 198 H N -0.463 118.543 119.070 -0.107 0.000 2.428 198 H HA -0.026 4.530 4.556 0.000 0.000 0.296 198 H C 1.484 176.755 175.328 -0.096 0.000 1.062 198 H CA 0.978 56.971 56.048 -0.091 0.000 1.350 198 H CB 0.203 29.885 29.762 -0.134 0.000 1.403 198 H HN -0.003 nan 8.280 nan 0.000 0.533 199 L N -1.187 119.986 121.223 -0.082 0.000 2.202 199 L HA 0.096 4.436 4.340 0.000 0.000 0.205 199 L C -0.183 176.408 176.870 -0.464 0.000 1.083 199 L CA 0.951 55.591 54.840 -0.333 0.000 0.790 199 L CB 0.005 41.696 42.059 -0.615 0.000 0.942 199 L HN 0.054 nan 8.230 nan 0.000 0.452 200 F N 0.022 120.025 119.950 0.089 0.000 2.434 200 F HA 0.419 4.946 4.527 0.000 0.000 0.367 200 F C 0.482 176.403 175.800 0.202 0.000 1.093 200 F CA -1.010 57.100 58.000 0.184 0.000 1.085 200 F CB 0.338 39.486 39.000 0.246 0.000 1.322 200 F HN -0.246 nan 8.300 nan 0.000 0.452 201 R N 1.150 121.826 120.500 0.294 0.000 2.538 201 R HA 0.355 4.696 4.340 0.000 0.000 0.282 201 R C 1.197 177.654 176.300 0.261 0.000 1.009 201 R CA 0.990 57.220 56.100 0.217 0.000 1.063 201 R CB 0.061 30.447 30.300 0.143 0.000 0.945 201 R HN 0.999 nan 8.270 nan 0.000 0.414 202 G N 2.886 111.827 108.800 0.235 0.000 2.175 202 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 202 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 202 G C 0.133 175.200 174.900 0.277 0.000 0.982 202 G CA -0.248 44.976 45.100 0.207 0.000 0.641 202 G HN 0.650 nan 8.290 nan 0.000 0.527 203 F N 2.403 122.490 119.950 0.228 0.000 2.623 203 F HA 0.399 4.927 4.527 0.000 0.000 0.386 203 F C 0.801 176.712 175.800 0.184 0.000 1.068 203 F CA 0.323 58.465 58.000 0.235 0.000 1.265 203 F CB 0.370 39.449 39.000 0.133 0.000 1.026 203 F HN 0.379 nan 8.300 nan 0.000 0.568 204 H N 5.061 123.735 119.070 -0.659 0.000 2.488 204 H HA 0.224 4.780 4.556 0.000 0.000 0.322 204 H C -1.101 173.582 175.328 -1.074 0.000 1.078 204 H CA -1.034 54.630 56.048 -0.640 0.000 1.260 204 H CB 0.796 30.370 29.762 -0.313 0.000 1.425 204 H HN 0.624 nan 8.280 nan 0.000 0.471 205 D N 5.772 125.407 120.400 -1.275 0.000 2.365 205 D HA 0.147 4.787 4.640 0.000 0.000 0.237 205 D C -1.913 173.833 176.300 -0.923 0.000 1.190 205 D CA -2.270 51.194 54.000 -0.893 0.000 0.867 205 D CB 1.452 42.035 40.800 -0.361 0.000 1.050 205 D HN 0.470 nan 8.370 nan 0.000 0.491 206 P HA 0.178 nan 4.420 nan 0.000 0.257 206 P C -0.081 177.126 177.300 -0.155 0.000 1.241 206 P CA -0.328 62.589 63.100 -0.305 0.000 0.816 206 P CB 0.223 31.839 31.700 -0.139 0.000 1.150 207 c N 1.682 120.193 118.600 -0.149 0.000 2.632 207 c HA 0.235 4.805 4.570 0.000 0.000 0.415 207 c C 0.849 174.892 174.090 -0.078 0.000 1.332 207 c CA -0.277 55.997 56.329 -0.091 0.000 1.874 207 c CB -0.705 41.756 42.510 -0.080 0.000 2.596 207 c HN 0.278 nan 8.230 nan 0.000 0.590 208 E N 1.542 121.707 120.200 -0.057 0.000 2.191 208 E HA 0.203 4.553 4.350 0.000 0.000 0.274 208 E C -0.425 176.152 176.600 -0.039 0.000 0.948 208 E CA -0.628 55.747 56.400 -0.043 0.000 0.802 208 E CB 1.008 30.691 29.700 -0.029 0.000 1.137 208 E HN 0.570 nan 8.360 nan 0.000 0.397 209 E N 0.636 120.817 120.200 -0.032 0.000 2.529 209 E HA -0.052 4.299 4.350 0.000 0.000 0.259 209 E C 1.006 177.593 176.600 -0.022 0.000 0.966 209 E CA 1.181 57.565 56.400 -0.027 0.000 0.937 209 E CB 0.819 30.506 29.700 -0.021 0.000 0.923 209 E HN 0.901 nan 8.360 nan 0.000 0.468 210 G N 3.721 112.508 108.800 -0.022 0.000 2.284 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 210 G C 0.456 175.346 174.900 -0.017 0.000 0.997 210 G CA 0.637 45.727 45.100 -0.016 0.000 0.621 210 G HN 0.405 nan 8.290 nan 0.000 0.534 211 K N 0.298 120.684 120.400 -0.023 0.000 2.090 211 K HA 0.669 4.989 4.320 0.000 0.000 0.250 211 K C 0.350 176.922 176.600 -0.047 0.000 1.004 211 K CA -0.650 55.624 56.287 -0.022 0.000 0.919 211 K CB 1.869 34.359 32.500 -0.017 0.000 1.045 211 K HN 0.224 nan 8.250 nan 0.000 0.471 212 V N 0.330 120.218 119.914 -0.042 0.000 2.785 212 V HA 0.307 4.427 4.120 0.000 0.000 0.300 212 V C -0.495 175.478 176.094 -0.201 0.000 1.062 212 V CA -0.205 62.023 62.300 -0.121 0.000 1.029 212 V CB 1.333 33.151 31.823 -0.007 0.000 1.024 212 V HN 0.879 nan 8.190 nan 0.000 0.477 213 c N 4.983 123.284 118.600 -0.498 0.000 3.181 213 c HA 0.710 5.280 4.570 0.000 0.000 0.362 213 c C -1.667 172.043 174.090 -0.633 0.000 1.125 213 c CA -0.775 55.329 56.329 -0.376 0.000 1.265 213 c CB 0.943 43.352 42.510 -0.168 0.000 1.632 213 c HN 0.860 nan 8.230 nan 0.000 0.525 214 Y N 2.981 123.317 120.300 0.059 0.000 2.553 214 Y HA 0.689 5.239 4.550 0.000 0.000 0.347 214 Y C -0.373 175.576 175.900 0.083 0.000 1.019 214 Y CA -0.844 57.311 58.100 0.091 0.000 1.032 214 Y CB 1.629 40.146 38.460 0.096 0.000 1.284 214 Y HN 0.724 nan 8.280 nan 0.000 0.466 215 L N 1.888 123.278 121.223 0.278 0.000 2.313 215 L HA 0.753 5.093 4.340 0.000 0.000 0.283 215 L C -1.028 176.009 176.870 0.279 0.000 1.013 215 L CA -0.057 54.880 54.840 0.162 0.000 0.816 215 L CB 1.286 43.303 42.059 -0.069 0.000 1.236 215 L HN 0.724 nan 8.230 nan 0.000 0.419 216 T N 5.997 120.673 114.554 0.203 0.000 2.848 216 T HA 0.598 4.948 4.350 0.000 0.000 0.285 216 T C -0.563 174.248 174.700 0.184 0.000 0.995 216 T CA -0.281 61.946 62.100 0.211 0.000 0.970 216 T CB 1.376 70.342 68.868 0.164 0.000 0.976 216 T HN 0.374 nan 8.240 nan 0.000 0.441 217 I N 3.274 123.970 120.570 0.210 0.000 2.466 217 I HA 0.464 4.635 4.170 0.000 0.000 0.289 217 I C -0.647 175.598 176.117 0.213 0.000 1.026 217 I CA -0.940 60.475 61.300 0.192 0.000 1.078 217 I CB 1.977 40.084 38.000 0.178 0.000 1.249 217 I HN 0.549 nan 8.210 nan 0.000 0.429 218 N N 4.491 123.331 118.700 0.234 0.000 2.258 218 N HA 0.290 5.031 4.740 0.000 0.000 0.299 218 N C -1.070 174.592 175.510 0.254 0.000 1.047 218 N CA -0.841 52.340 53.050 0.220 0.000 0.814 218 N CB 1.934 40.531 38.487 0.184 0.000 1.413 218 N HN 0.551 nan 8.380 nan 0.000 0.478 219 Q N 1.659 121.586 119.800 0.211 0.000 2.297 219 Q HA 0.213 4.553 4.340 0.000 0.000 0.267 219 Q C -0.671 175.301 176.000 -0.046 0.000 1.006 219 Q CA -0.457 55.348 55.803 0.003 0.000 0.896 219 Q CB 0.450 29.152 28.738 -0.059 0.000 1.186 219 Q HN 0.663 nan 8.270 nan 0.000 0.392 220 c N 3.930 122.473 118.600 -0.096 0.000 2.590 220 c HA 0.305 4.875 4.570 0.000 0.000 0.411 220 c C 1.548 175.598 174.090 -0.067 0.000 1.420 220 c CA 0.865 57.175 56.329 -0.032 0.000 1.643 220 c CB -1.072 41.426 42.510 -0.019 0.000 2.528 220 c HN 1.144 nan 8.230 nan 0.000 0.606 221 G N 3.014 111.789 108.800 -0.041 0.000 2.307 221 G HA2 -0.150 3.810 3.960 0.000 0.000 0.210 221 G HA3 -0.150 3.810 3.960 0.000 0.000 0.210 221 G C -0.258 174.607 174.900 -0.059 0.000 1.005 221 G CA -0.021 45.047 45.100 -0.052 0.000 0.634 221 G HN 0.634 nan 8.290 nan 0.000 0.496 222 D N 1.680 122.046 120.400 -0.057 0.000 2.362 222 D HA 0.436 5.076 4.640 0.000 0.000 0.242 222 D C -0.912 175.310 176.300 -0.131 0.000 1.132 222 D CA -1.445 52.513 54.000 -0.070 0.000 0.907 222 D CB 1.179 41.956 40.800 -0.039 0.000 1.195 222 D HN 0.061 nan 8.370 nan 0.000 0.429 223 P HA -0.160 nan 4.420 nan 0.000 0.216 223 P C 1.111 178.091 177.300 -0.532 0.000 1.150 223 P CA 1.395 64.323 63.100 -0.288 0.000 0.843 223 P CB 0.053 31.618 31.700 -0.225 0.000 0.787 224 S N -0.974 114.504 115.700 -0.370 0.000 2.547 224 S HA -0.085 4.386 4.470 0.000 0.000 0.235 224 S C 1.784 176.253 174.600 -0.218 0.000 0.980 224 S CA 1.099 59.072 58.200 -0.378 0.000 0.941 224 S CB -1.325 61.819 63.200 -0.092 0.000 0.763 224 S HN 0.268 nan 8.310 nan 0.000 0.532 225 S N -0.115 115.498 115.700 -0.146 0.000 2.575 225 S HA 0.293 4.763 4.470 0.000 0.000 0.215 225 S C 0.642 175.305 174.600 0.106 0.000 0.966 225 S CA -0.506 57.760 58.200 0.110 0.000 0.911 225 S CB -1.005 62.258 63.200 0.105 0.000 0.780 225 S HN 0.437 nan 8.310 nan 0.000 0.514 226 F N 2.550 122.438 119.950 -0.104 0.000 2.976 226 F HA -0.356 4.171 4.527 0.000 0.000 0.231 226 F C 1.560 177.204 175.800 -0.260 0.000 1.102 226 F CA 2.024 59.872 58.000 -0.254 0.000 1.448 226 F CB -1.303 37.390 39.000 -0.511 0.000 0.701 226 F HN 0.449 nan 8.300 nan 0.000 0.507 227 D N -0.927 119.372 120.400 -0.169 0.000 2.369 227 D HA 0.009 4.650 4.640 0.000 0.000 0.211 227 D C 1.233 177.437 176.300 -0.159 0.000 1.077 227 D CA 0.354 54.274 54.000 -0.135 0.000 0.842 227 D CB -1.040 39.708 40.800 -0.087 0.000 0.947 227 D HN 0.727 nan 8.370 nan 0.000 0.509 228 Y N 0.112 120.346 120.300 -0.110 0.000 2.651 228 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 228 Y C 1.349 177.147 175.900 -0.169 0.000 1.151 228 Y CA 0.116 57.982 58.100 -0.390 0.000 1.362 228 Y CB -0.063 38.310 38.460 -0.145 0.000 0.973 228 Y HN 0.148 nan 8.280 nan 0.000 0.561 229 c N -0.319 118.338 118.600 0.095 0.000 2.976 229 c HA 0.413 4.984 4.570 0.000 0.000 0.274 229 c C 1.624 175.731 174.090 0.028 0.000 1.487 229 c CA -0.691 55.693 56.329 0.092 0.000 1.789 229 c CB -1.039 41.539 42.510 0.113 0.000 2.771 229 c HN 0.490 nan 8.230 nan 0.000 0.551 230 G N 0.487 109.317 108.800 0.051 0.000 2.525 230 G HA2 0.403 4.363 3.960 0.000 0.000 0.287 230 G HA3 0.403 4.363 3.960 0.000 0.000 0.287 230 G C 1.087 176.012 174.900 0.043 0.000 1.350 230 G CA -0.011 45.114 45.100 0.043 0.000 1.039 230 G HN 0.054 nan 8.290 nan 0.000 0.513 231 V N 0.801 120.728 119.914 0.022 0.000 2.282 231 V HA -0.223 3.898 4.120 0.000 0.000 0.249 231 V C 2.471 178.556 176.094 -0.014 0.000 1.057 231 V CA 1.875 64.175 62.300 -0.000 0.000 1.032 231 V CB -0.517 31.303 31.823 -0.004 0.000 0.645 231 V HN 0.616 nan 8.190 nan 0.000 0.447 232 N N -1.092 117.601 118.700 -0.011 0.000 2.609 232 N HA -0.097 4.643 4.740 0.000 0.000 0.190 232 N C 1.291 176.630 175.510 -0.285 0.000 1.157 232 N CA 1.034 54.016 53.050 -0.114 0.000 0.918 232 N CB 0.028 38.442 38.487 -0.121 0.000 0.978 232 N HN 0.691 nan 8.380 nan 0.000 0.448 233 H N -1.027 117.992 119.070 -0.086 0.000 2.534 233 H HA 0.163 4.719 4.556 0.000 0.000 0.201 233 H C 1.453 176.664 175.328 -0.196 0.000 1.042 233 H CA -0.353 55.612 56.048 -0.138 0.000 1.315 233 H CB -0.475 29.179 29.762 -0.180 0.000 1.268 233 H HN -0.126 nan 8.280 nan 0.000 0.474 234 L N 0.744 121.885 121.223 -0.137 0.000 2.012 234 L HA -0.138 4.202 4.340 0.000 0.000 0.210 234 L C 1.786 178.571 176.870 -0.140 0.000 1.073 234 L CA 1.801 56.426 54.840 -0.358 0.000 0.748 234 L CB -0.685 41.197 42.059 -0.296 0.000 0.891 234 L HN 0.186 nan 8.230 nan 0.000 0.431 235 S N -0.902 114.758 115.700 -0.067 0.000 2.474 235 S HA -0.069 4.402 4.470 0.000 0.000 0.235 235 S C 1.689 176.280 174.600 -0.015 0.000 0.997 235 S CA 0.518 58.704 58.200 -0.023 0.000 0.949 235 S CB -0.202 62.987 63.200 -0.019 0.000 0.766 235 S HN 0.356 nan 8.310 nan 0.000 0.517 236 K N 0.521 120.899 120.400 -0.038 0.000 2.418 236 K HA 0.167 4.487 4.320 0.000 0.000 0.195 236 K C 0.468 177.062 176.600 -0.011 0.000 1.035 236 K CA 0.009 56.279 56.287 -0.028 0.000 1.003 236 K CB -0.542 31.926 32.500 -0.053 0.000 0.793 236 K HN 0.276 nan 8.250 nan 0.000 0.494 237 c N 2.638 121.226 118.600 -0.020 0.000 2.303 237 c HA 0.209 4.780 4.570 0.000 0.000 0.341 237 c C 0.404 174.516 174.090 0.036 0.000 1.244 237 c CA -0.637 55.678 56.329 -0.024 0.000 1.765 237 c CB -0.578 41.864 42.510 -0.114 0.000 2.379 237 c HN 0.396 nan 8.230 nan 0.000 0.530 238 Q N 4.760 124.582 119.800 0.037 0.000 2.389 238 Q HA 0.305 4.645 4.340 0.000 0.000 0.244 238 Q C -0.844 175.225 176.000 0.115 0.000 1.056 238 Q CA -0.243 55.620 55.803 0.099 0.000 0.908 238 Q CB 0.274 29.059 28.738 0.078 0.000 1.273 238 Q HN 0.718 nan 8.270 nan 0.000 0.471 239 F N 2.646 122.655 119.950 0.099 0.000 2.506 239 F HA 0.113 4.640 4.527 0.000 0.000 0.351 239 F C 0.792 176.686 175.800 0.156 0.000 1.136 239 F CA 0.832 58.917 58.000 0.142 0.000 1.298 239 F CB 0.734 39.802 39.000 0.114 0.000 1.145 239 F HN 0.579 nan 8.300 nan 0.000 0.593 240 D N 0.100 120.747 120.400 0.411 0.000 2.758 240 D HA 0.439 5.079 4.640 0.000 0.000 0.279 240 D C -0.663 175.938 176.300 0.503 0.000 1.111 240 D CA -0.184 54.025 54.000 0.348 0.000 1.109 240 D CB 1.354 42.280 40.800 0.209 0.000 1.428 240 D HN 0.536 nan 8.370 nan 0.000 0.586 241 H N 0.000 119.150 119.070 0.133 0.000 2.539 241 H HA 0.000 4.556 4.556 0.000 0.000 0.296 241 H CA 0.000 56.116 56.048 0.113 0.000 1.023 241 H CB 0.000 29.846 29.762 0.140 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496