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 1l3a_1_D DATA FIRST_RESID 89 DATA SEQUENCE TPKVFVGYSI YKGKAALTVE PRSPEFSPLD SGAFKLSREG MVMLQFAPAA DATA SEQUENCE GVRQYDWSRK QVFSLSVTEI GSIISLGTKD SCEFFHDPNK GRSDEGRVRK DATA SEQUENCE VLKVEPLPDG SGHFFNLSVQ NKLINLDENI YIPVTKAEFA VLVSAFNFVM DATA SEQUENCE PYLLGWHTAV NSFKPEXXXX XXXXXXXXGA ELE 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.705 174.700 0.008 0.000 1.109 89 T CA 0.000 62.105 62.100 0.009 0.000 1.349 89 T CB 0.000 68.875 68.868 0.011 0.000 0.612 90 P HA 0.499 nan 4.420 nan 0.000 0.276 90 P C -0.894 176.424 177.300 0.031 0.000 1.253 90 P CA -0.555 62.560 63.100 0.025 0.000 0.766 90 P CB 0.756 32.471 31.700 0.025 0.000 0.845 91 K N 1.629 122.055 120.400 0.043 0.000 2.451 91 K HA 0.266 4.586 4.320 0.000 0.000 0.280 91 K C -0.251 176.408 176.600 0.097 0.000 1.020 91 K CA -0.001 56.307 56.287 0.035 0.000 1.008 91 K CB 0.425 32.947 32.500 0.036 0.000 0.917 91 K HN 0.270 nan 8.250 nan 0.000 0.478 92 V N 4.642 124.582 119.914 0.044 0.000 2.604 92 V HA 0.431 4.552 4.120 0.000 0.000 0.305 92 V C -0.778 175.368 176.094 0.087 0.000 1.043 92 V CA -0.930 61.444 62.300 0.123 0.000 0.888 92 V CB 1.233 33.089 31.823 0.054 0.000 0.995 92 V HN 0.447 nan 8.190 nan 0.000 0.429 93 F N 4.317 124.252 119.950 -0.024 0.000 2.405 93 F HA 0.681 5.208 4.527 0.001 0.000 0.355 93 F C 0.425 176.206 175.800 -0.031 0.000 1.121 93 F CA -0.484 57.499 58.000 -0.028 0.000 1.112 93 F CB 1.560 40.539 39.000 -0.035 0.000 1.126 93 F HN 0.428 nan 8.300 nan 0.000 0.481 94 V N 0.184 120.148 119.914 0.085 0.000 3.145 94 V HA 1.106 5.227 4.120 0.000 0.000 0.311 94 V C -0.179 175.936 176.094 0.035 0.000 1.238 94 V CA -1.071 61.257 62.300 0.047 0.000 1.066 94 V CB 1.505 33.332 31.823 0.007 0.000 1.144 94 V HN 1.054 nan 8.190 nan 0.000 0.465 95 G N -0.743 108.075 108.800 0.030 0.000 2.158 95 G HA2 0.323 4.283 3.960 0.000 0.000 0.238 95 G HA3 0.323 4.283 3.960 0.000 0.000 0.238 95 G C -1.864 173.063 174.900 0.046 0.000 1.723 95 G CA -0.452 44.666 45.100 0.030 0.000 0.911 95 G HN 1.636 nan 8.290 nan 0.000 0.741 96 Y N 2.580 122.822 120.300 -0.097 0.000 2.319 96 Y HA 0.668 5.219 4.550 0.001 0.000 0.328 96 Y C 0.269 176.052 175.900 -0.194 0.000 1.133 96 Y CA -0.365 57.654 58.100 -0.136 0.000 1.265 96 Y CB 1.353 39.718 38.460 -0.159 0.000 1.218 96 Y HN 0.565 nan 8.280 nan 0.000 0.508 97 S N 6.867 122.126 115.700 -0.735 0.000 2.521 97 S HA 0.621 5.091 4.470 0.000 0.000 0.295 97 S C -0.937 172.975 174.600 -1.147 0.000 1.098 97 S CA -0.775 56.902 58.200 -0.871 0.000 0.999 97 S CB 1.216 63.968 63.200 -0.748 0.000 1.034 97 S HN 0.583 nan 8.310 nan 0.000 0.483 98 I N 3.027 122.995 120.570 -1.004 0.000 2.382 98 I HA 0.327 4.497 4.170 0.000 0.000 0.285 98 I C -1.404 174.339 176.117 -0.623 0.000 1.007 98 I CA -0.645 60.228 61.300 -0.712 0.000 1.142 98 I CB 0.735 38.436 38.000 -0.498 0.000 1.289 98 I HN 0.617 nan 8.210 nan 0.000 0.453 99 Y N 5.739 125.928 120.300 -0.185 0.000 2.341 99 Y HA 0.526 5.076 4.550 0.001 0.000 0.340 99 Y C 0.237 176.148 175.900 0.019 0.000 0.997 99 Y CA -0.560 57.462 58.100 -0.130 0.000 1.149 99 Y CB 1.079 39.548 38.460 0.016 0.000 1.171 99 Y HN 0.442 nan 8.280 nan 0.000 0.494 100 K N 0.399 120.918 120.400 0.199 0.000 2.261 100 K HA 0.551 4.872 4.320 0.000 0.000 0.242 100 K C 1.141 177.886 176.600 0.242 0.000 1.083 100 K CA -0.231 56.167 56.287 0.185 0.000 0.880 100 K CB 0.762 33.326 32.500 0.107 0.000 1.353 100 K HN 0.594 nan 8.250 nan 0.000 0.486 101 G N 0.687 109.571 108.800 0.141 0.000 2.459 101 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 101 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 101 G C 0.844 175.786 174.900 0.068 0.000 1.183 101 G CA 0.957 46.110 45.100 0.087 0.000 0.776 101 G HN 0.344 nan 8.290 nan 0.000 0.552 102 K N 0.311 120.741 120.400 0.051 0.000 2.314 102 K HA 0.434 4.754 4.320 0.000 0.000 0.198 102 K C 0.739 177.357 176.600 0.031 0.000 1.045 102 K CA 0.790 57.065 56.287 -0.021 0.000 0.988 102 K CB 0.596 32.996 32.500 -0.167 0.000 0.783 102 K HN 0.387 nan 8.250 nan 0.000 0.484 103 A N 0.141 123.029 122.820 0.114 0.000 2.564 103 A HA 0.716 5.037 4.320 0.000 0.000 0.291 103 A C -1.738 175.780 177.584 -0.110 0.000 1.102 103 A CA -0.417 51.665 52.037 0.074 0.000 0.660 103 A CB 1.127 20.126 19.000 -0.003 0.000 1.283 103 A HN 0.053 nan 8.150 nan 0.000 0.430 104 A N -0.472 122.077 122.820 -0.452 0.000 2.401 104 A HA 0.835 5.155 4.320 0.000 0.000 0.310 104 A C -1.481 175.820 177.584 -0.472 0.000 1.075 104 A CA -0.472 51.162 52.037 -0.672 0.000 0.746 104 A CB 1.462 19.759 19.000 -1.172 0.000 1.277 104 A HN 2.049 nan 8.150 nan 0.000 0.425 105 L N 0.999 121.925 121.223 -0.495 0.000 2.438 105 L HA 0.734 5.074 4.340 0.000 0.000 0.270 105 L C -0.648 175.958 176.870 -0.440 0.000 0.972 105 L CA 0.305 54.831 54.840 -0.523 0.000 0.831 105 L CB 2.269 43.944 42.059 -0.639 0.000 1.273 105 L HN 0.645 nan 8.230 nan 0.000 0.405 106 T N 4.121 118.513 114.554 -0.270 0.000 2.829 106 T HA 0.748 5.098 4.350 0.000 0.000 0.280 106 T C -0.981 173.638 174.700 -0.134 0.000 0.999 106 T CA -0.446 61.538 62.100 -0.194 0.000 0.983 106 T CB 1.730 70.548 68.868 -0.083 0.000 0.968 106 T HN 0.365 nan 8.240 nan 0.000 0.446 107 V N 3.623 123.491 119.914 -0.076 0.000 2.483 107 V HA 0.622 4.742 4.120 0.000 0.000 0.297 107 V C -0.334 175.799 176.094 0.065 0.000 1.027 107 V CA -0.881 61.437 62.300 0.031 0.000 0.855 107 V CB 1.460 33.340 31.823 0.095 0.000 0.995 107 V HN 1.008 nan 8.190 nan 0.000 0.424 108 E N 6.078 126.317 120.200 0.066 0.000 2.331 108 E HA 0.646 4.996 4.350 0.000 0.000 0.275 108 E C -3.138 173.482 176.600 0.034 0.000 0.895 108 E CA -2.163 54.264 56.400 0.045 0.000 0.753 108 E CB 3.270 32.979 29.700 0.015 0.000 1.216 108 E HN 0.426 nan 8.360 nan 0.000 0.434 109 P HA 0.252 nan 4.420 nan 0.000 0.279 109 P C -0.981 176.296 177.300 -0.039 0.000 1.239 109 P CA -0.673 62.425 63.100 -0.004 0.000 0.789 109 P CB 0.817 32.520 31.700 0.005 0.000 0.933 110 R N 1.048 121.520 120.500 -0.046 0.000 2.534 110 R HA 0.364 4.705 4.340 0.000 0.000 0.301 110 R C 0.264 176.533 176.300 -0.051 0.000 0.961 110 R CA -0.882 55.185 56.100 -0.056 0.000 0.871 110 R CB 1.461 31.729 30.300 -0.054 0.000 1.170 110 R HN 0.479 nan 8.270 nan 0.000 0.446 111 S N 3.982 119.656 115.700 -0.042 0.000 2.563 111 S HA 0.171 4.641 4.470 0.000 0.000 0.284 111 S C -1.732 172.838 174.600 -0.049 0.000 1.331 111 S CA -0.647 57.546 58.200 -0.013 0.000 1.047 111 S CB 0.331 63.541 63.200 0.016 0.000 0.859 111 S HN 0.358 nan 8.310 nan 0.000 0.514 112 P HA 0.363 nan 4.420 nan 0.000 0.279 112 P C -1.019 176.064 177.300 -0.362 0.000 1.276 112 P CA -0.494 62.467 63.100 -0.232 0.000 0.801 112 P CB 0.601 32.127 31.700 -0.290 0.000 1.127 113 E N -0.706 119.200 120.200 -0.491 0.000 2.256 113 E HA 0.556 4.907 4.350 0.000 0.000 0.267 113 E C -1.022 175.203 176.600 -0.625 0.000 0.892 113 E CA -0.433 55.731 56.400 -0.393 0.000 0.775 113 E CB 1.317 30.927 29.700 -0.150 0.000 1.207 113 E HN 0.306 nan 8.360 nan 0.000 0.420 114 F N 0.460 120.421 119.950 0.018 0.000 2.579 114 F HA 0.506 5.033 4.527 0.000 0.000 0.324 114 F C 0.207 176.086 175.800 0.132 0.000 1.058 114 F CA -0.862 57.175 58.000 0.062 0.000 0.944 114 F CB 1.994 40.998 39.000 0.006 0.000 1.245 114 F HN 0.324 nan 8.300 nan 0.000 0.477 115 S N 1.034 116.956 115.700 0.369 0.000 2.536 115 S HA 0.688 5.158 4.470 0.000 0.000 0.287 115 S C -3.221 171.530 174.600 0.251 0.000 1.101 115 S CA -1.775 56.585 58.200 0.266 0.000 0.950 115 S CB 2.278 65.556 63.200 0.130 0.000 1.056 115 S HN 0.336 nan 8.310 nan 0.000 0.481 116 P HA 0.311 nan 4.420 nan 0.000 0.271 116 P C -0.750 176.452 177.300 -0.163 0.000 1.216 116 P CA -0.350 62.627 63.100 -0.206 0.000 0.776 116 P CB 0.654 32.239 31.700 -0.192 0.000 0.881 117 L N 1.215 122.283 121.223 -0.257 0.000 2.242 117 L HA 0.486 4.826 4.340 0.000 0.000 0.261 117 L C 0.669 177.436 176.870 -0.173 0.000 1.052 117 L CA -1.117 53.633 54.840 -0.149 0.000 0.972 117 L CB 0.601 42.598 42.059 -0.103 0.000 1.562 117 L HN 0.209 nan 8.230 nan 0.000 0.509 118 D N -0.585 119.746 120.400 -0.115 0.000 2.383 118 D HA 0.179 4.819 4.640 0.000 0.000 0.248 118 D C 0.359 176.592 176.300 -0.111 0.000 1.170 118 D CA 0.160 54.099 54.000 -0.101 0.000 0.977 118 D CB 1.066 41.827 40.800 -0.064 0.000 1.120 118 D HN 0.554 nan 8.370 nan 0.000 0.481 119 S N -0.648 114.999 115.700 -0.088 0.000 3.473 119 S HA -0.154 4.316 4.470 0.000 0.000 0.339 119 S C 1.136 175.681 174.600 -0.092 0.000 1.148 119 S CA 0.967 59.123 58.200 -0.073 0.000 0.969 119 S CB -1.697 61.472 63.200 -0.052 0.000 0.936 119 S HN 1.030 nan 8.310 nan 0.000 0.530 120 G N -0.650 108.059 108.800 -0.152 0.000 2.176 120 G HA2 0.017 3.977 3.960 0.000 0.000 0.252 120 G HA3 0.017 3.977 3.960 0.000 0.000 0.252 120 G C 0.141 174.900 174.900 -0.235 0.000 1.024 120 G CA 0.501 45.487 45.100 -0.191 0.000 0.755 120 G HN 1.824 nan 8.290 nan 0.000 0.507 121 A N -1.073 121.578 122.820 -0.281 0.000 2.269 121 A HA 0.986 5.306 4.320 0.000 0.000 0.327 121 A C -0.386 176.955 177.584 -0.404 0.000 1.112 121 A CA -0.548 51.391 52.037 -0.164 0.000 0.865 121 A CB 1.081 20.042 19.000 -0.066 0.000 1.227 121 A HN 0.719 nan 8.150 nan 0.000 0.498 122 F N -0.703 119.240 119.950 -0.012 0.000 2.629 122 F HA 0.622 5.149 4.527 0.000 0.000 0.316 122 F C 0.153 175.996 175.800 0.071 0.000 1.081 122 F CA -0.555 57.462 58.000 0.027 0.000 0.954 122 F CB 2.298 41.298 39.000 0.000 0.000 1.337 122 F HN 0.574 nan 8.300 nan 0.000 0.474 123 K N 2.041 122.643 120.400 0.336 0.000 2.371 123 K HA 0.450 4.770 4.320 0.000 0.000 0.251 123 K C -1.614 175.156 176.600 0.283 0.000 0.934 123 K CA -0.755 55.671 56.287 0.232 0.000 0.798 123 K CB 1.940 34.515 32.500 0.126 0.000 1.204 123 K HN 0.696 nan 8.250 nan 0.000 0.427 124 L N 5.093 126.436 121.223 0.200 0.000 2.433 124 L HA 0.110 4.450 4.340 0.000 0.000 0.275 124 L C 0.495 177.338 176.870 -0.045 0.000 1.128 124 L CA 0.885 55.722 54.840 -0.004 0.000 0.875 124 L CB 0.686 42.743 42.059 -0.003 0.000 1.171 124 L HN 0.958 nan 8.230 nan 0.000 0.463 125 S N 4.947 120.582 115.700 -0.107 0.000 2.492 125 S HA 0.196 4.666 4.470 0.000 0.000 0.218 125 S C 0.785 175.329 174.600 -0.093 0.000 1.016 125 S CA -0.302 57.863 58.200 -0.058 0.000 0.916 125 S CB 0.482 63.673 63.200 -0.014 0.000 0.791 125 S HN 0.750 nan 8.310 nan 0.000 0.513 126 R N 1.083 121.484 120.500 -0.166 0.000 2.515 126 R HA 0.287 4.627 4.340 0.000 0.000 0.278 126 R C -1.683 174.505 176.300 -0.188 0.000 1.107 126 R CA -0.322 55.691 56.100 -0.146 0.000 0.945 126 R CB 1.438 31.664 30.300 -0.122 0.000 1.219 126 R HN 0.230 nan 8.270 nan 0.000 0.434 127 E N 1.295 121.413 120.200 -0.137 0.000 2.404 127 E HA 0.153 4.503 4.350 0.000 0.000 0.261 127 E C 0.439 176.961 176.600 -0.131 0.000 1.074 127 E CA 0.086 56.408 56.400 -0.130 0.000 0.917 127 E CB 0.741 30.380 29.700 -0.102 0.000 0.965 127 E HN 0.677 nan 8.360 nan 0.000 0.433 128 G N 1.248 109.979 108.800 -0.115 0.000 2.621 128 G HA2 0.480 4.440 3.960 0.000 0.000 0.271 128 G HA3 0.480 4.440 3.960 0.000 0.000 0.271 128 G C -0.175 174.663 174.900 -0.104 0.000 1.236 128 G CA -0.337 44.706 45.100 -0.095 0.000 0.958 128 G HN 0.542 nan 8.290 nan 0.000 0.512 129 M N -2.294 117.247 119.600 -0.099 0.000 2.924 129 M HA 0.690 5.170 4.480 0.000 0.000 0.271 129 M C -1.810 174.427 176.300 -0.105 0.000 1.280 129 M CA -0.981 54.247 55.300 -0.120 0.000 0.813 129 M CB 1.822 34.351 32.600 -0.119 0.000 1.658 129 M HN 0.288 nan 8.290 nan 0.000 0.467 130 V N 1.658 121.496 119.914 -0.126 0.000 2.495 130 V HA 0.572 4.692 4.120 0.000 0.000 0.298 130 V C -0.836 175.248 176.094 -0.017 0.000 1.031 130 V CA -0.450 61.801 62.300 -0.080 0.000 0.871 130 V CB 1.836 33.552 31.823 -0.179 0.000 0.988 130 V HN 0.854 nan 8.190 nan 0.000 0.432 131 M N 6.251 125.867 119.600 0.027 0.000 2.180 131 M HA 0.574 5.054 4.480 0.000 0.000 0.350 131 M C -1.162 175.204 176.300 0.109 0.000 1.125 131 M CA -0.011 55.329 55.300 0.067 0.000 1.031 131 M CB 0.962 33.591 32.600 0.048 0.000 1.623 131 M HN 0.456 nan 8.290 nan 0.000 0.451 132 L N 4.995 126.329 121.223 0.185 0.000 2.317 132 L HA 0.540 4.880 4.340 0.000 0.000 0.281 132 L C -0.500 176.484 176.870 0.190 0.000 1.024 132 L CA -0.628 54.306 54.840 0.157 0.000 0.810 132 L CB 1.598 43.837 42.059 0.299 0.000 1.240 132 L HN 0.607 nan 8.230 nan 0.000 0.427 133 Q N 3.159 122.980 119.800 0.035 0.000 2.309 133 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 133 Q C -1.533 174.479 176.000 0.020 0.000 1.023 133 Q CA -0.512 55.393 55.803 0.172 0.000 0.758 133 Q CB 2.457 31.330 28.738 0.224 0.000 1.247 133 Q HN 0.353 nan 8.270 nan 0.000 0.455 134 F N 1.307 121.317 119.950 0.100 0.000 2.404 134 F HA 0.708 5.235 4.527 0.000 0.000 0.339 134 F C 0.293 176.030 175.800 -0.106 0.000 1.105 134 F CA -0.720 57.276 58.000 -0.007 0.000 1.087 134 F CB 1.599 40.607 39.000 0.013 0.000 1.143 134 F HN 0.493 nan 8.300 nan 0.000 0.491 135 A N 4.614 127.333 122.820 -0.167 0.000 2.422 135 A HA 0.771 5.091 4.320 0.000 0.000 0.302 135 A C -2.925 174.513 177.584 -0.243 0.000 1.041 135 A CA -1.770 50.035 52.037 -0.386 0.000 0.708 135 A CB 1.676 19.945 19.000 -1.218 0.000 1.257 135 A HN 0.399 nan 8.150 nan 0.000 0.414 136 P HA 0.408 nan 4.420 nan 0.000 0.277 136 P C -0.037 177.285 177.300 0.036 0.000 1.240 136 P CA -0.019 63.058 63.100 -0.037 0.000 0.798 136 P CB 1.255 32.926 31.700 -0.048 0.000 0.979 137 A N 1.866 124.722 122.820 0.060 0.000 2.488 137 A HA 0.444 4.765 4.320 0.000 0.000 0.249 137 A C 1.025 178.519 177.584 -0.150 0.000 1.083 137 A CA 0.326 52.312 52.037 -0.084 0.000 0.768 137 A CB -0.326 18.602 19.000 -0.120 0.000 1.017 137 A HN 0.663 nan 8.150 nan 0.000 0.496 138 A N 2.613 125.293 122.820 -0.233 0.000 3.280 138 A HA 0.628 4.948 4.320 0.000 0.000 0.203 138 A C 1.176 178.673 177.584 -0.144 0.000 2.143 138 A CA 0.503 52.452 52.037 -0.146 0.000 1.168 138 A CB -0.486 18.448 19.000 -0.110 0.000 1.267 138 A HN 1.667 nan 8.150 nan 0.000 0.436 139 G N -0.322 108.394 108.800 -0.140 0.000 3.986 139 G HA2 0.536 4.496 3.960 0.000 0.000 0.343 139 G HA3 0.536 4.496 3.960 0.000 0.000 0.343 139 G C -0.530 174.291 174.900 -0.131 0.000 1.413 139 G CA 0.083 45.116 45.100 -0.113 0.000 1.143 139 G HN 1.326 nan 8.290 nan 0.000 0.488 140 V N 1.334 121.150 119.914 -0.163 0.000 3.541 140 V HA -0.301 3.819 4.120 0.000 0.000 0.501 140 V C 1.452 177.436 176.094 -0.184 0.000 0.682 140 V CA 1.668 63.875 62.300 -0.155 0.000 2.045 140 V CB -1.110 30.657 31.823 -0.095 0.000 2.474 140 V HN 1.819 nan 8.190 nan 0.000 0.507 141 R N 1.386 121.751 120.500 -0.225 0.000 3.997 141 R HA -0.291 4.049 4.340 0.000 0.000 0.431 141 R C 0.303 176.437 176.300 -0.277 0.000 1.066 141 R CA 2.398 58.376 56.100 -0.204 0.000 1.382 141 R CB -1.155 29.079 30.300 -0.110 0.000 1.978 141 R HN 1.410 nan 8.270 nan 0.000 0.550 142 Q N -0.382 119.191 119.800 -0.378 0.000 2.416 142 Q HA 0.655 4.995 4.340 0.000 0.000 0.279 142 Q C -1.179 174.488 176.000 -0.554 0.000 1.101 142 Q CA -1.169 54.471 55.803 -0.271 0.000 0.830 142 Q CB 1.312 30.002 28.738 -0.079 0.000 1.402 142 Q HN 0.188 nan 8.270 nan 0.000 0.445 143 Y N -0.666 119.618 120.300 -0.026 0.000 2.545 143 Y HA 0.280 4.830 4.550 0.000 0.000 0.348 143 Y C -0.817 174.927 175.900 -0.260 0.000 1.002 143 Y CA -1.346 56.621 58.100 -0.222 0.000 1.039 143 Y CB 1.719 39.901 38.460 -0.464 0.000 1.271 143 Y HN 0.680 nan 8.280 nan 0.000 0.467 144 D N 1.185 121.512 120.400 -0.122 0.000 2.453 144 D HA 0.074 4.714 4.640 0.000 0.000 0.223 144 D C -0.287 175.951 176.300 -0.104 0.000 1.183 144 D CA -0.304 53.663 54.000 -0.055 0.000 0.933 144 D CB 0.117 40.900 40.800 -0.028 0.000 1.038 144 D HN 0.539 nan 8.370 nan 0.000 0.513 145 W N 1.982 123.345 121.300 0.105 0.000 2.825 145 W HA -0.000 4.660 4.660 0.000 0.000 0.243 145 W C 2.175 178.737 176.519 0.071 0.000 1.293 145 W CA -0.141 57.257 57.345 0.089 0.000 1.403 145 W CB 0.076 29.583 29.460 0.079 0.000 1.134 145 W HN 0.311 nan 8.180 nan 0.000 0.666 146 S N -0.237 115.588 115.700 0.209 0.000 2.489 146 S HA 0.010 4.480 4.470 0.000 0.000 0.228 146 S C 1.491 176.152 174.600 0.103 0.000 0.995 146 S CA 0.569 58.856 58.200 0.144 0.000 0.934 146 S CB -0.090 63.173 63.200 0.105 0.000 0.771 146 S HN 0.279 nan 8.310 nan 0.000 0.522 147 R N 1.505 122.050 120.500 0.074 0.000 2.466 147 R HA 0.132 4.472 4.340 0.000 0.000 0.279 147 R C 0.321 176.655 176.300 0.056 0.000 0.976 147 R CA -0.127 56.002 56.100 0.048 0.000 1.081 147 R CB 0.248 30.556 30.300 0.014 0.000 1.215 147 R HN 0.399 nan 8.270 nan 0.000 0.546 148 K N 0.732 121.192 120.400 0.101 0.000 2.230 148 K HA 0.075 4.395 4.320 0.000 0.000 0.253 148 K C -0.305 176.388 176.600 0.156 0.000 1.008 148 K CA -0.014 56.356 56.287 0.138 0.000 0.910 148 K CB 0.740 33.402 32.500 0.270 0.000 0.994 148 K HN -0.231 nan 8.250 nan 0.000 0.495 149 Q N 0.792 120.714 119.800 0.203 0.000 2.345 149 Q HA 0.330 4.670 4.340 0.000 0.000 0.275 149 Q C -1.073 175.110 176.000 0.306 0.000 1.063 149 Q CA -0.972 54.952 55.803 0.202 0.000 0.819 149 Q CB 2.250 31.069 28.738 0.135 0.000 1.356 149 Q HN 0.655 nan 8.270 nan 0.000 0.418 150 V N -1.037 119.041 119.914 0.274 0.000 2.715 150 V HA 0.853 4.974 4.120 0.000 0.000 0.310 150 V C -0.926 175.391 176.094 0.372 0.000 1.054 150 V CA -0.793 61.700 62.300 0.322 0.000 0.928 150 V CB 1.993 33.945 31.823 0.214 0.000 1.007 150 V HN 0.677 nan 8.190 nan 0.000 0.437 151 F N 2.812 122.912 119.950 0.250 0.000 2.581 151 F HA 0.748 5.275 4.527 0.000 0.000 0.311 151 F C 0.127 176.045 175.800 0.197 0.000 1.113 151 F CA -0.031 58.099 58.000 0.217 0.000 0.935 151 F CB 2.306 41.430 39.000 0.206 0.000 1.232 151 F HN 0.946 nan 8.300 nan 0.000 0.445 152 S N 5.621 121.234 115.700 -0.145 0.000 2.651 152 S HA 0.823 5.294 4.470 0.000 0.000 0.291 152 S C -1.204 173.382 174.600 -0.023 0.000 1.141 152 S CA -0.703 57.466 58.200 -0.050 0.000 1.027 152 S CB 1.612 64.731 63.200 -0.135 0.000 1.043 152 S HN 0.661 nan 8.310 nan 0.000 0.530 153 L N 2.935 124.132 121.223 -0.043 0.000 2.343 153 L HA 0.465 4.805 4.340 0.000 0.000 0.278 153 L C 0.476 177.225 176.870 -0.202 0.000 0.996 153 L CA -0.632 54.121 54.840 -0.146 0.000 0.831 153 L CB 2.028 43.971 42.059 -0.193 0.000 1.232 153 L HN 0.973 nan 8.230 nan 0.000 0.413 154 S N 1.730 117.306 115.700 -0.207 0.000 2.655 154 S HA 0.294 4.764 4.470 0.000 0.000 0.265 154 S C 1.263 175.746 174.600 -0.196 0.000 1.240 154 S CA -0.824 57.267 58.200 -0.182 0.000 0.986 154 S CB 1.653 64.762 63.200 -0.152 0.000 0.985 154 S HN 0.276 nan 8.310 nan 0.000 0.562 155 V N 1.456 121.271 119.914 -0.165 0.000 2.282 155 V HA -0.216 3.904 4.120 0.000 0.000 0.249 155 V C 2.797 178.808 176.094 -0.137 0.000 1.057 155 V CA 2.682 64.884 62.300 -0.163 0.000 1.032 155 V CB -1.604 30.132 31.823 -0.145 0.000 0.645 155 V HN 1.050 nan 8.190 nan 0.000 0.447 156 T N -0.624 113.869 114.554 -0.101 0.000 2.821 156 T HA -0.181 4.169 4.350 0.000 0.000 0.267 156 T C 1.750 176.426 174.700 -0.039 0.000 1.046 156 T CA 1.590 63.660 62.100 -0.050 0.000 1.139 156 T CB -0.248 68.611 68.868 -0.015 0.000 0.871 156 T HN 0.628 nan 8.240 nan 0.000 0.454 157 E N 0.559 120.679 120.200 -0.132 0.000 2.150 157 E HA 0.003 4.353 4.350 0.000 0.000 0.193 157 E C 2.035 178.526 176.600 -0.182 0.000 0.985 157 E CA 0.674 56.905 56.400 -0.281 0.000 0.814 157 E CB -0.221 29.045 29.700 -0.723 0.000 0.752 157 E HN 0.480 nan 8.360 nan 0.000 0.466 158 I N 0.852 121.295 120.570 -0.210 0.000 2.546 158 I HA -0.129 4.041 4.170 0.000 0.000 0.255 158 I C 2.433 178.528 176.117 -0.036 0.000 1.163 158 I CA 0.780 61.943 61.300 -0.229 0.000 1.457 158 I CB -0.287 37.470 38.000 -0.405 0.000 1.092 158 I HN 0.149 nan 8.210 nan 0.000 0.434 159 G N -0.178 108.611 108.800 -0.017 0.000 2.432 159 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 159 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 159 G C 1.755 176.718 174.900 0.105 0.000 1.135 159 G CA 0.789 45.911 45.100 0.037 0.000 0.767 159 G HN 0.326 nan 8.290 nan 0.000 0.550 160 S N 0.155 115.953 115.700 0.164 0.000 2.406 160 S HA 0.011 4.481 4.470 0.000 0.000 0.228 160 S C 2.241 176.984 174.600 0.239 0.000 1.020 160 S CA 0.347 58.684 58.200 0.230 0.000 0.965 160 S CB -0.055 63.384 63.200 0.398 0.000 0.798 160 S HN 0.223 nan 8.310 nan 0.000 0.488 161 I N 2.302 123.035 120.570 0.271 0.000 2.286 161 I HA -0.073 4.097 4.170 0.000 0.000 0.245 161 I C 2.182 178.473 176.117 0.290 0.000 1.104 161 I CA 1.077 62.565 61.300 0.312 0.000 1.397 161 I CB -1.213 37.002 38.000 0.359 0.000 1.072 161 I HN 0.375 nan 8.210 nan 0.000 0.417 162 I N -0.769 119.940 120.570 0.231 0.000 3.001 162 I HA -0.081 4.089 4.170 0.000 0.000 0.268 162 I C 1.632 177.852 176.117 0.171 0.000 1.267 162 I CA 1.106 62.524 61.300 0.196 0.000 1.472 162 I CB -0.455 37.641 38.000 0.160 0.000 1.089 162 I HN 0.187 nan 8.210 nan 0.000 0.468 163 S N 0.293 116.088 115.700 0.158 0.000 2.663 163 S HA 0.330 4.801 4.470 0.000 0.000 0.243 163 S C 0.146 174.813 174.600 0.111 0.000 1.009 163 S CA -0.619 57.652 58.200 0.118 0.000 0.988 163 S CB -0.192 63.063 63.200 0.091 0.000 0.896 163 S HN 0.292 nan 8.310 nan 0.000 0.502 164 L N 3.401 124.709 121.223 0.143 0.000 2.315 164 L HA 0.653 4.993 4.340 0.000 0.000 0.283 164 L C 0.729 177.611 176.870 0.020 0.000 1.089 164 L CA 0.091 54.974 54.840 0.071 0.000 0.833 164 L CB 0.349 42.440 42.059 0.054 0.000 1.170 164 L HN 0.370 nan 8.230 nan 0.000 0.442 165 G N 1.927 110.745 108.800 0.029 0.000 2.572 165 G HA2 0.190 4.151 3.960 0.000 0.000 0.261 165 G HA3 0.190 4.151 3.960 0.000 0.000 0.261 165 G C 0.882 175.817 174.900 0.058 0.000 1.197 165 G CA 0.257 45.377 45.100 0.033 0.000 0.870 165 G HN 0.735 nan 8.290 nan 0.000 0.548 166 T N -0.977 113.602 114.554 0.042 0.000 2.751 166 T HA -0.222 4.128 4.350 0.000 0.000 0.268 166 T C 1.670 176.363 174.700 -0.012 0.000 1.045 166 T CA 2.352 64.473 62.100 0.036 0.000 1.142 166 T CB -0.314 68.545 68.868 -0.015 0.000 0.851 166 T HN 0.671 nan 8.240 nan 0.000 0.474 167 K N -0.238 120.163 120.400 0.002 0.000 2.646 167 K HA 0.316 4.637 4.320 0.000 0.000 0.206 167 K C -0.807 175.803 176.600 0.018 0.000 1.069 167 K CA -0.662 55.603 56.287 -0.036 0.000 1.067 167 K CB 0.589 33.062 32.500 -0.046 0.000 0.807 167 K HN 0.161 nan 8.250 nan 0.000 0.482 168 D N 0.994 121.450 120.400 0.093 0.000 2.437 168 D HA 0.400 5.040 4.640 0.000 0.000 0.259 168 D C -0.493 175.862 176.300 0.091 0.000 1.118 168 D CA -0.425 53.616 54.000 0.068 0.000 1.017 168 D CB 1.739 42.569 40.800 0.049 0.000 1.120 168 D HN 0.081 nan 8.370 nan 0.000 0.541 169 S N -0.976 114.737 115.700 0.021 0.000 2.579 169 S HA 0.695 5.165 4.470 0.000 0.000 0.272 169 S C -0.997 173.547 174.600 -0.094 0.000 1.141 169 S CA -0.778 57.409 58.200 -0.022 0.000 0.843 169 S CB 1.209 64.389 63.200 -0.033 0.000 1.122 169 S HN 0.700 nan 8.310 nan 0.000 0.468 170 C N 0.229 119.409 119.300 -0.199 0.000 3.086 170 C HA 0.898 5.358 4.460 0.000 0.000 0.311 170 C C -1.100 173.536 174.990 -0.591 0.000 1.260 170 C CA -0.690 58.111 59.018 -0.361 0.000 1.426 170 C CB 0.896 28.408 27.740 -0.380 0.000 1.826 170 C HN 0.999 nan 8.230 nan 0.000 0.474 171 E N 0.355 120.137 120.200 -0.696 0.000 2.292 171 E HA 0.728 5.079 4.350 0.000 0.000 0.272 171 E C -1.877 174.242 176.600 -0.802 0.000 0.881 171 E CA -0.437 55.524 56.400 -0.731 0.000 0.754 171 E CB 1.617 31.058 29.700 -0.432 0.000 1.201 171 E HN 0.653 nan 8.360 nan 0.000 0.425 172 F N 3.262 123.010 119.950 -0.338 0.000 2.493 172 F HA 0.484 5.011 4.527 0.000 0.000 0.329 172 F C -0.725 174.915 175.800 -0.266 0.000 1.126 172 F CA -0.930 56.997 58.000 -0.121 0.000 0.937 172 F CB 1.058 40.086 39.000 0.046 0.000 1.146 172 F HN 0.318 nan 8.300 nan 0.000 0.442 173 F N 2.626 122.746 119.950 0.284 0.000 2.388 173 F HA 0.423 4.951 4.527 0.000 0.000 0.358 173 F C -0.159 175.876 175.800 0.393 0.000 1.122 173 F CA -0.806 57.337 58.000 0.239 0.000 1.056 173 F CB 0.702 39.795 39.000 0.154 0.000 1.155 173 F HN 0.354 nan 8.300 nan 0.000 0.461 174 H N 2.111 121.389 119.070 0.347 0.000 2.539 174 H HA 0.346 4.902 4.556 0.000 0.000 0.332 174 H C -1.022 174.386 175.328 0.132 0.000 1.031 174 H CA -1.124 55.015 56.048 0.152 0.000 1.206 174 H CB 1.505 31.235 29.762 -0.053 0.000 1.446 174 H HN 0.442 nan 8.280 nan 0.000 0.496 175 D N 4.501 125.020 120.400 0.198 0.000 2.575 175 D HA 0.154 4.794 4.640 0.000 0.000 0.250 175 D C -1.862 174.473 176.300 0.059 0.000 1.279 175 D CA -1.750 52.325 54.000 0.125 0.000 0.925 175 D CB 2.469 43.340 40.800 0.118 0.000 1.261 175 D HN 0.225 nan 8.370 nan 0.000 0.567 176 P HA -0.030 nan 4.420 nan 0.000 0.228 176 P C 0.094 177.399 177.300 0.009 0.000 1.151 176 P CA 0.508 63.612 63.100 0.007 0.000 0.770 176 P CB 0.523 32.228 31.700 0.008 0.000 0.786 177 N N -0.077 118.637 118.700 0.022 0.000 2.416 177 N HA 0.101 4.842 4.740 0.000 0.000 0.267 177 N C 0.132 175.653 175.510 0.019 0.000 1.294 177 N CA -0.233 52.827 53.050 0.017 0.000 0.891 177 N CB 0.672 39.171 38.487 0.019 0.000 1.238 177 N HN 0.207 nan 8.380 nan 0.000 0.508 178 K N 0.068 120.481 120.400 0.021 0.000 2.451 178 K HA 0.138 4.458 4.320 0.000 0.000 0.280 178 K C 1.142 177.748 176.600 0.009 0.000 1.020 178 K CA 1.071 57.370 56.287 0.020 0.000 1.008 178 K CB 0.405 32.920 32.500 0.025 0.000 0.917 178 K HN 0.373 nan 8.250 nan 0.000 0.478 179 G N 3.210 112.013 108.800 0.006 0.000 2.417 179 G HA2 -0.264 3.697 3.960 0.000 0.000 0.233 179 G HA3 -0.264 3.697 3.960 0.000 0.000 0.233 179 G C 0.108 175.010 174.900 0.003 0.000 1.103 179 G CA -0.288 44.813 45.100 0.002 0.000 0.647 179 G HN 0.548 nan 8.290 nan 0.000 0.512 180 R N 1.389 121.892 120.500 0.005 0.000 2.734 180 R HA 0.339 4.680 4.340 0.000 0.000 0.266 180 R C 2.180 178.483 176.300 0.006 0.000 1.044 180 R CA 0.663 56.766 56.100 0.005 0.000 1.128 180 R CB 0.478 30.782 30.300 0.007 0.000 1.010 180 R HN 0.758 nan 8.270 nan 0.000 0.461 181 S N 0.543 116.247 115.700 0.005 0.000 2.383 181 S HA -0.177 4.293 4.470 0.000 0.000 0.229 181 S C 0.896 175.501 174.600 0.008 0.000 1.030 181 S CA 1.488 59.691 58.200 0.005 0.000 1.002 181 S CB -0.150 63.053 63.200 0.005 0.000 0.829 181 S HN 0.722 nan 8.310 nan 0.000 0.467 182 D N 2.076 122.482 120.400 0.010 0.000 2.561 182 D HA 0.070 4.711 4.640 0.000 0.000 0.232 182 D C 0.252 176.563 176.300 0.017 0.000 1.198 182 D CA -0.413 53.595 54.000 0.013 0.000 0.826 182 D CB -0.667 40.141 40.800 0.013 0.000 0.992 182 D HN 0.814 nan 8.370 nan 0.000 0.490 183 E N -0.980 119.231 120.200 0.017 0.000 2.392 183 E HA 0.379 4.729 4.350 0.000 0.000 0.259 183 E C 0.912 177.529 176.600 0.027 0.000 1.108 183 E CA -0.368 56.046 56.400 0.024 0.000 0.916 183 E CB 0.616 30.328 29.700 0.020 0.000 0.989 183 E HN 0.034 nan 8.360 nan 0.000 0.432 184 G N 1.660 110.483 108.800 0.039 0.000 2.179 184 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 184 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 184 G C 0.952 175.877 174.900 0.042 0.000 0.977 184 G CA 0.455 45.581 45.100 0.044 0.000 0.641 184 G HN 0.554 nan 8.290 nan 0.000 0.533 185 R N -0.461 120.062 120.500 0.038 0.000 2.112 185 R HA 0.299 4.639 4.340 0.000 0.000 0.216 185 R C 1.042 177.366 176.300 0.040 0.000 1.080 185 R CA 1.531 57.651 56.100 0.034 0.000 0.996 185 R CB 0.281 30.598 30.300 0.027 0.000 0.902 185 R HN 0.938 nan 8.270 nan 0.000 0.449 186 V N -0.014 119.929 119.914 0.048 0.000 2.482 186 V HA 0.602 4.722 4.120 0.000 0.000 0.295 186 V C -0.749 175.390 176.094 0.076 0.000 1.026 186 V CA -1.108 61.226 62.300 0.056 0.000 0.856 186 V CB 1.544 33.397 31.823 0.049 0.000 1.001 186 V HN 0.311 nan 8.190 nan 0.000 0.424 187 R N 2.997 123.552 120.500 0.091 0.000 2.752 187 R HA 0.810 5.151 4.340 0.000 0.000 0.271 187 R C -1.638 174.746 176.300 0.140 0.000 1.026 187 R CA -1.165 55.012 56.100 0.129 0.000 0.901 187 R CB 2.217 32.605 30.300 0.146 0.000 1.243 187 R HN 0.599 nan 8.270 nan 0.000 0.463 188 K N 0.831 121.353 120.400 0.203 0.000 2.464 188 K HA 0.568 4.889 4.320 0.000 0.000 0.253 188 K C -1.489 175.233 176.600 0.203 0.000 0.933 188 K CA -1.050 55.364 56.287 0.212 0.000 0.801 188 K CB 2.998 35.716 32.500 0.363 0.000 1.271 188 K HN 0.301 nan 8.250 nan 0.000 0.430 189 V N 2.943 122.829 119.914 -0.046 0.000 2.638 189 V HA 0.423 4.544 4.120 0.000 0.000 0.306 189 V C -1.287 174.480 176.094 -0.545 0.000 1.052 189 V CA -0.962 61.160 62.300 -0.296 0.000 0.885 189 V CB 1.807 33.411 31.823 -0.365 0.000 0.999 189 V HN 0.575 nan 8.190 nan 0.000 0.424 190 L N 4.555 125.331 121.223 -0.746 0.000 2.333 190 L HA 0.695 5.035 4.340 0.000 0.000 0.280 190 L C -0.542 176.011 176.870 -0.527 0.000 1.004 190 L CA -0.150 54.228 54.840 -0.771 0.000 0.820 190 L CB 1.392 42.739 42.059 -1.186 0.000 1.247 190 L HN 0.693 nan 8.230 nan 0.000 0.416 191 K N 3.801 123.947 120.400 -0.423 0.000 2.345 191 K HA 0.761 5.082 4.320 0.000 0.000 0.255 191 K C -1.775 174.646 176.600 -0.298 0.000 0.934 191 K CA -0.722 55.341 56.287 -0.373 0.000 0.801 191 K CB 1.859 34.175 32.500 -0.306 0.000 1.137 191 K HN 0.483 nan 8.250 nan 0.000 0.424 192 V N 4.162 123.892 119.914 -0.307 0.000 2.349 192 V HA 0.353 4.473 4.120 0.000 0.000 0.284 192 V C -0.788 175.276 176.094 -0.050 0.000 1.014 192 V CA -0.749 61.395 62.300 -0.260 0.000 0.826 192 V CB 1.121 32.696 31.823 -0.415 0.000 1.009 192 V HN 0.825 nan 8.190 nan 0.000 0.431 193 E N 5.941 126.192 120.200 0.084 0.000 2.359 193 E HA 0.540 4.890 4.350 0.000 0.000 0.266 193 E C -2.804 173.852 176.600 0.093 0.000 0.920 193 E CA -2.240 54.229 56.400 0.115 0.000 0.788 193 E CB 2.996 32.718 29.700 0.036 0.000 1.279 193 E HN 0.372 nan 8.360 nan 0.000 0.438 194 P HA 0.124 nan 4.420 nan 0.000 0.277 194 P C -0.412 176.725 177.300 -0.271 0.000 1.240 194 P CA -0.229 62.526 63.100 -0.576 0.000 0.798 194 P CB 0.828 32.204 31.700 -0.540 0.000 0.979 195 L N 3.927 124.932 121.223 -0.362 0.000 2.452 195 L HA 0.091 4.431 4.340 0.000 0.000 0.267 195 L C -0.882 175.884 176.870 -0.174 0.000 1.188 195 L CA -1.488 53.154 54.840 -0.331 0.000 0.821 195 L CB -0.362 41.439 42.059 -0.429 0.000 1.102 195 L HN 0.298 nan 8.230 nan 0.000 0.470 196 P HA -0.228 nan 4.420 nan 0.000 0.217 196 P C 0.756 178.015 177.300 -0.068 0.000 1.162 196 P CA 1.670 64.742 63.100 -0.046 0.000 0.901 196 P CB 0.043 31.741 31.700 -0.004 0.000 0.793 197 D N -2.141 118.212 120.400 -0.079 0.000 2.117 197 D HA 0.014 4.654 4.640 0.000 0.000 0.198 197 D C 1.411 177.659 176.300 -0.087 0.000 0.982 197 D CA 1.488 55.446 54.000 -0.071 0.000 0.828 197 D CB -1.013 39.749 40.800 -0.063 0.000 0.967 197 D HN 0.302 nan 8.370 nan 0.000 0.464 198 G N -0.689 108.036 108.800 -0.126 0.000 2.147 198 G HA2 -0.207 3.753 3.960 0.000 0.000 0.128 198 G HA3 -0.207 3.753 3.960 0.000 0.000 0.128 198 G C 0.763 175.585 174.900 -0.130 0.000 1.026 198 G CA 0.361 45.377 45.100 -0.140 0.000 0.693 198 G HN 0.632 nan 8.290 nan 0.000 0.499 199 S N -0.610 115.013 115.700 -0.129 0.000 2.597 199 S HA 0.629 5.099 4.470 0.000 0.000 0.224 199 S C 1.206 175.747 174.600 -0.097 0.000 0.955 199 S CA 0.874 59.018 58.200 -0.094 0.000 0.933 199 S CB 0.915 64.071 63.200 -0.074 0.000 0.788 199 S HN 2.182 nan 8.310 nan 0.000 0.488 200 G N -0.141 108.562 108.800 -0.162 0.000 2.368 200 G HA2 0.402 4.362 3.960 0.000 0.000 0.269 200 G HA3 0.402 4.362 3.960 0.000 0.000 0.269 200 G C -1.990 172.753 174.900 -0.261 0.000 1.291 200 G CA -0.930 44.102 45.100 -0.113 0.000 0.903 200 G HN 0.392 nan 8.290 nan 0.000 0.483 201 H N -1.405 117.618 119.070 -0.079 0.000 2.865 201 H HA 0.692 5.249 4.556 0.000 0.000 0.372 201 H C -1.170 174.247 175.328 0.148 0.000 1.173 201 H CA -0.370 55.676 56.048 -0.004 0.000 1.147 201 H CB 1.872 31.648 29.762 0.024 0.000 1.805 201 H HN 0.403 nan 8.280 nan 0.000 0.553 202 F N 1.245 121.349 119.950 0.257 0.000 2.399 202 F HA 0.356 4.883 4.527 0.000 0.000 0.334 202 F C -0.541 175.449 175.800 0.317 0.000 1.097 202 F CA -0.499 57.659 58.000 0.262 0.000 1.076 202 F CB 0.819 39.861 39.000 0.070 0.000 1.162 202 F HN 0.346 nan 8.300 nan 0.000 0.495 203 F N 2.671 122.899 119.950 0.464 0.000 2.382 203 F HA 0.251 4.778 4.527 0.000 0.000 0.361 203 F C -0.115 175.862 175.800 0.294 0.000 1.109 203 F CA -0.861 57.356 58.000 0.362 0.000 1.031 203 F CB 1.145 40.400 39.000 0.425 0.000 1.234 203 F HN 0.338 nan 8.300 nan 0.000 0.445 204 N N 4.964 123.747 118.700 0.139 0.000 2.476 204 N HA 0.354 5.094 4.740 0.000 0.000 0.257 204 N C -1.634 173.723 175.510 -0.255 0.000 0.970 204 N CA -0.413 52.619 53.050 -0.030 0.000 0.938 204 N CB 0.945 39.344 38.487 -0.145 0.000 1.144 204 N HN 0.502 nan 8.380 nan 0.000 0.500 205 L N 3.253 124.230 121.223 -0.410 0.000 2.287 205 L HA 0.420 4.760 4.340 0.000 0.000 0.287 205 L C -0.625 176.032 176.870 -0.355 0.000 1.022 205 L CA -0.153 54.324 54.840 -0.606 0.000 0.814 205 L CB 1.376 42.709 42.059 -1.211 0.000 1.217 205 L HN 0.481 nan 8.230 nan 0.000 0.420 206 S N 4.331 119.862 115.700 -0.283 0.000 2.449 206 S HA 0.663 5.133 4.470 0.000 0.000 0.310 206 S C -0.865 173.680 174.600 -0.092 0.000 1.096 206 S CA -0.479 57.626 58.200 -0.157 0.000 1.095 206 S CB 1.305 64.424 63.200 -0.135 0.000 1.007 206 S HN 0.420 nan 8.310 nan 0.000 0.474 207 V N 5.882 125.767 119.914 -0.047 0.000 2.487 207 V HA 0.513 4.633 4.120 0.000 0.000 0.298 207 V C -0.665 175.438 176.094 0.016 0.000 1.028 207 V CA -0.667 61.637 62.300 0.005 0.000 0.860 207 V CB 1.589 33.422 31.823 0.016 0.000 0.991 207 V HN 0.908 nan 8.190 nan 0.000 0.427 208 Q N 3.420 123.241 119.800 0.036 0.000 2.356 208 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 208 Q C -0.775 175.250 176.000 0.042 0.000 1.058 208 Q CA -0.680 55.143 55.803 0.034 0.000 0.802 208 Q CB 2.535 31.296 28.738 0.037 0.000 1.303 208 Q HN 0.606 nan 8.270 nan 0.000 0.444 209 N N 1.564 120.285 118.700 0.034 0.000 2.640 209 N HA 0.148 4.888 4.740 0.000 0.000 0.262 209 N C -0.390 175.137 175.510 0.028 0.000 1.174 209 N CA -0.186 52.884 53.050 0.034 0.000 0.791 209 N CB 0.860 39.367 38.487 0.034 0.000 1.279 209 N HN 0.505 nan 8.380 nan 0.000 0.535 210 K N 1.615 122.031 120.400 0.027 0.000 2.280 210 K HA 0.024 4.345 4.320 0.000 0.000 0.202 210 K C 1.425 178.037 176.600 0.020 0.000 1.047 210 K CA 0.924 57.224 56.287 0.022 0.000 0.942 210 K CB 0.255 32.768 32.500 0.022 0.000 0.739 210 K HN 0.483 nan 8.250 nan 0.000 0.457 211 L N 0.793 122.029 121.223 0.021 0.000 2.131 211 L HA -0.109 4.231 4.340 0.000 0.000 0.210 211 L C 2.001 178.882 176.870 0.018 0.000 1.092 211 L CA 1.114 55.966 54.840 0.019 0.000 0.759 211 L CB -0.444 41.627 42.059 0.020 0.000 0.903 211 L HN 0.284 nan 8.230 nan 0.000 0.435 212 I N -4.577 116.005 120.570 0.019 0.000 3.833 212 I HA 0.257 4.427 4.170 0.000 0.000 0.328 212 I C -0.106 176.021 176.117 0.017 0.000 1.554 212 I CA -0.422 60.889 61.300 0.018 0.000 1.116 212 I CB 0.129 38.141 38.000 0.020 0.000 1.182 212 I HN 0.089 nan 8.210 nan 0.000 0.459 213 N N 2.007 120.717 118.700 0.016 0.000 2.721 213 N HA -0.198 4.542 4.740 0.000 0.000 0.249 213 N C -0.196 175.322 175.510 0.014 0.000 1.072 213 N CA 0.750 53.808 53.050 0.014 0.000 0.710 213 N CB -1.036 37.458 38.487 0.012 0.000 0.993 213 N HN 0.481 nan 8.380 nan 0.000 0.547 214 L N 1.059 122.293 121.223 0.017 0.000 2.326 214 L HA 0.399 4.739 4.340 0.000 0.000 0.278 214 L C 0.358 177.237 176.870 0.015 0.000 1.092 214 L CA 0.364 55.214 54.840 0.017 0.000 0.810 214 L CB 0.986 43.058 42.059 0.022 0.000 1.153 214 L HN 0.026 nan 8.230 nan 0.000 0.439 215 D N 2.831 123.237 120.400 0.009 0.000 2.968 215 D HA 0.150 4.790 4.640 0.000 0.000 0.301 215 D C -0.714 175.584 176.300 -0.003 0.000 1.226 215 D CA -0.300 53.703 54.000 0.005 0.000 0.746 215 D CB 0.349 41.152 40.800 0.004 0.000 1.278 215 D HN 0.445 nan 8.370 nan 0.000 0.544 216 E N 0.447 120.645 120.200 -0.005 0.000 2.374 216 E HA 0.382 4.732 4.350 0.000 0.000 0.260 216 E C -0.195 176.386 176.600 -0.032 0.000 1.101 216 E CA -0.308 56.083 56.400 -0.014 0.000 0.907 216 E CB 1.219 30.913 29.700 -0.009 0.000 1.014 216 E HN 0.302 nan 8.360 nan 0.000 0.427 217 N N 1.255 119.934 118.700 -0.035 0.000 2.572 217 N HA 0.288 5.028 4.740 0.000 0.000 0.287 217 N C -1.794 173.696 175.510 -0.033 0.000 1.136 217 N CA -0.182 52.841 53.050 -0.044 0.000 0.900 217 N CB 0.592 39.068 38.487 -0.017 0.000 1.484 217 N HN 0.302 nan 8.380 nan 0.000 0.526 218 I N 3.532 124.060 120.570 -0.071 0.000 2.465 218 I HA 0.445 4.615 4.170 0.000 0.000 0.291 218 I C -1.009 175.135 176.117 0.045 0.000 1.014 218 I CA -1.095 60.179 61.300 -0.045 0.000 1.093 218 I CB 1.195 39.188 38.000 -0.012 0.000 1.267 218 I HN 0.518 nan 8.210 nan 0.000 0.431 219 Y N 5.815 126.130 120.300 0.026 0.000 2.512 219 Y HA 0.852 5.402 4.550 0.000 0.000 0.348 219 Y C -1.359 174.671 175.900 0.217 0.000 0.990 219 Y CA -1.493 56.657 58.100 0.083 0.000 1.033 219 Y CB 1.550 39.940 38.460 -0.118 0.000 1.259 219 Y HN 0.512 nan 8.280 nan 0.000 0.461 220 I N 5.298 126.208 120.570 0.567 0.000 2.656 220 I HA 0.552 4.722 4.170 0.000 0.000 0.292 220 I C -3.041 173.414 176.117 0.564 0.000 1.144 220 I CA -2.674 58.889 61.300 0.439 0.000 1.038 220 I CB 3.148 41.281 38.000 0.223 0.000 1.244 220 I HN 0.549 nan 8.210 nan 0.000 0.420 221 P HA 0.239 nan 4.420 nan 0.000 0.288 221 P C -1.222 176.162 177.300 0.140 0.000 1.267 221 P CA -0.281 62.944 63.100 0.208 0.000 0.815 221 P CB 1.880 33.565 31.700 -0.026 0.000 0.989 222 V N 0.944 120.960 119.914 0.170 0.000 2.483 222 V HA 0.512 4.632 4.120 0.000 0.000 0.297 222 V C 0.296 176.484 176.094 0.156 0.000 1.027 222 V CA -0.520 61.865 62.300 0.143 0.000 0.855 222 V CB 0.884 32.786 31.823 0.132 0.000 0.995 222 V HN 0.728 nan 8.190 nan 0.000 0.424 223 T N 2.328 116.940 114.554 0.096 0.000 2.734 223 T HA 0.200 4.550 4.350 0.000 0.000 0.314 223 T C 0.947 175.726 174.700 0.133 0.000 1.057 223 T CA 0.394 62.540 62.100 0.076 0.000 1.047 223 T CB 0.603 69.503 68.868 0.053 0.000 0.991 223 T HN 0.761 nan 8.240 nan 0.000 0.540 224 K N 1.067 121.520 120.400 0.087 0.000 2.103 224 K HA 0.061 4.381 4.320 0.000 0.000 0.207 224 K C 2.472 179.156 176.600 0.139 0.000 1.048 224 K CA 1.627 57.979 56.287 0.107 0.000 0.930 224 K CB -1.059 31.468 32.500 0.045 0.000 0.716 224 K HN 0.763 nan 8.250 nan 0.000 0.444 225 A N 0.684 123.560 122.820 0.093 0.000 1.898 225 A HA -0.171 4.149 4.320 0.000 0.000 0.216 225 A C 1.889 179.519 177.584 0.076 0.000 1.181 225 A CA 1.685 53.764 52.037 0.070 0.000 0.620 225 A CB -0.408 18.620 19.000 0.048 0.000 0.819 225 A HN 0.399 nan 8.150 nan 0.000 0.442 226 E N -1.574 118.691 120.200 0.108 0.000 2.152 226 E HA -0.113 4.238 4.350 0.000 0.000 0.192 226 E C 1.667 178.320 176.600 0.089 0.000 0.983 226 E CA 0.936 57.407 56.400 0.119 0.000 0.818 226 E CB -0.218 29.556 29.700 0.123 0.000 0.758 226 E HN 0.675 nan 8.360 nan 0.000 0.467 227 F N 1.344 121.299 119.950 0.007 0.000 2.234 227 F HA -0.106 4.421 4.527 0.000 0.000 0.299 227 F C 2.207 177.972 175.800 -0.059 0.000 1.087 227 F CA 1.166 59.169 58.000 0.005 0.000 1.340 227 F CB -0.026 39.022 39.000 0.080 0.000 1.031 227 F HN -0.052 nan 8.300 nan 0.000 0.500 228 A N -0.750 122.144 122.820 0.123 0.000 2.015 228 A HA -0.065 4.255 4.320 0.000 0.000 0.219 228 A C 2.223 179.722 177.584 -0.142 0.000 1.163 228 A CA 1.560 53.609 52.037 0.019 0.000 0.646 228 A CB -1.131 17.895 19.000 0.044 0.000 0.806 228 A HN 0.227 nan 8.150 nan 0.000 0.448 229 V N -0.442 119.341 119.914 -0.219 0.000 2.379 229 V HA -0.185 3.935 4.120 0.000 0.000 0.245 229 V C 2.449 178.229 176.094 -0.524 0.000 1.044 229 V CA 1.594 63.658 62.300 -0.393 0.000 1.036 229 V CB -0.672 30.795 31.823 -0.594 0.000 0.664 229 V HN 0.466 nan 8.190 nan 0.000 0.453 230 L N -0.251 120.624 121.223 -0.580 0.000 2.017 230 L HA -0.126 4.214 4.340 0.000 0.000 0.208 230 L C 2.425 178.743 176.870 -0.920 0.000 1.073 230 L CA 1.706 56.006 54.840 -0.899 0.000 0.745 230 L CB -0.848 40.654 42.059 -0.927 0.000 0.894 230 L HN 0.135 nan 8.230 nan 0.000 0.432 231 V N -1.676 117.912 119.914 -0.543 0.000 2.407 231 V HA -0.278 3.843 4.120 0.000 0.000 0.248 231 V C 2.691 178.709 176.094 -0.126 0.000 1.055 231 V CA 1.788 63.940 62.300 -0.247 0.000 1.049 231 V CB -0.529 31.248 31.823 -0.077 0.000 0.662 231 V HN 0.532 nan 8.190 nan 0.000 0.455 232 S N -0.260 115.345 115.700 -0.158 0.000 2.368 232 S HA -0.138 4.332 4.470 0.000 0.000 0.224 232 S C 2.116 176.689 174.600 -0.044 0.000 1.029 232 S CA 1.532 59.682 58.200 -0.083 0.000 0.988 232 S CB -0.256 62.873 63.200 -0.118 0.000 0.838 232 S HN 0.605 nan 8.310 nan 0.000 0.462 233 A N 0.614 123.340 122.820 -0.156 0.000 1.930 233 A HA 0.111 4.431 4.320 0.000 0.000 0.217 233 A C 1.844 179.547 177.584 0.198 0.000 1.175 233 A CA 1.146 53.150 52.037 -0.055 0.000 0.627 233 A CB -0.811 18.052 19.000 -0.227 0.000 0.815 233 A HN 0.580 nan 8.150 nan 0.000 0.443 234 F N 0.739 120.684 119.950 -0.008 0.000 2.186 234 F HA -0.077 4.450 4.527 0.000 0.000 0.299 234 F C 2.274 178.085 175.800 0.019 0.000 1.090 234 F CA 0.652 58.651 58.000 -0.002 0.000 1.307 234 F CB -1.020 37.959 39.000 -0.036 0.000 1.019 234 F HN 0.243 nan 8.300 nan 0.000 0.489 235 N N -0.170 118.663 118.700 0.221 0.000 2.188 235 N HA -0.197 4.544 4.740 0.000 0.000 0.184 235 N C 1.942 177.542 175.510 0.150 0.000 1.018 235 N CA 0.902 54.036 53.050 0.139 0.000 0.858 235 N CB -0.636 37.914 38.487 0.106 0.000 0.989 235 N HN 0.269 nan 8.380 nan 0.000 0.426 236 F N 1.231 121.221 119.950 0.067 0.000 2.113 236 F HA -0.069 4.458 4.527 0.000 0.000 0.297 236 F C 2.234 178.142 175.800 0.180 0.000 1.103 236 F CA 0.911 58.968 58.000 0.095 0.000 1.248 236 F CB -0.564 38.455 39.000 0.032 0.000 0.999 236 F HN -0.211 nan 8.300 nan 0.000 0.475 237 V N 0.819 120.781 119.914 0.079 0.000 2.719 237 V HA -0.226 3.895 4.120 0.000 0.000 0.252 237 V C 2.399 178.490 176.094 -0.005 0.000 1.065 237 V CA 1.701 63.991 62.300 -0.016 0.000 1.086 237 V CB -0.214 31.694 31.823 0.140 0.000 0.700 237 V HN 0.556 nan 8.190 nan 0.000 0.467 238 M N 0.148 119.728 119.600 -0.032 0.000 2.082 238 M HA -0.161 4.319 4.480 0.000 0.000 0.258 238 M C -0.285 175.906 176.300 -0.181 0.000 1.069 238 M CA 2.569 57.803 55.300 -0.110 0.000 1.102 238 M CB -1.053 31.473 32.600 -0.122 0.000 1.336 238 M HN 0.286 nan 8.290 nan 0.000 0.404 239 P HA -0.149 nan 4.420 nan 0.000 0.218 239 P C 0.585 177.738 177.300 -0.245 0.000 1.148 239 P CA 1.448 64.346 63.100 -0.335 0.000 0.822 239 P CB -0.259 31.209 31.700 -0.387 0.000 0.784 240 Y N -1.158 119.014 120.300 -0.213 0.000 2.314 240 Y HA -0.030 4.520 4.550 0.001 0.000 0.293 240 Y C 2.204 178.088 175.900 -0.027 0.000 1.129 240 Y CA 0.702 58.672 58.100 -0.215 0.000 1.201 240 Y CB -1.139 36.992 38.460 -0.548 0.000 0.999 240 Y HN -0.146 nan 8.280 nan 0.000 0.541 241 L N -0.569 120.682 121.223 0.047 0.000 2.275 241 L HA -0.156 4.184 4.340 0.000 0.000 0.215 241 L C 1.562 178.419 176.870 -0.022 0.000 1.119 241 L CA 1.054 55.891 54.840 -0.005 0.000 0.790 241 L CB -0.396 41.620 42.059 -0.071 0.000 0.919 241 L HN 0.304 nan 8.230 nan 0.000 0.443 242 L N -0.583 120.618 121.223 -0.037 0.000 2.592 242 L HA 0.187 4.527 4.340 0.000 0.000 0.227 242 L C 1.518 178.518 176.870 0.217 0.000 1.127 242 L CA 0.410 55.239 54.840 -0.018 0.000 0.884 242 L CB -0.177 41.697 42.059 -0.309 0.000 1.065 242 L HN 0.425 nan 8.230 nan 0.000 0.457 243 G N -0.902 108.064 108.800 0.277 0.000 2.166 243 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 243 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 243 G C 0.435 175.513 174.900 0.296 0.000 0.986 243 G CA 0.357 45.677 45.100 0.366 0.000 0.683 243 G HN 0.383 nan 8.290 nan 0.000 0.527 244 W N 0.552 121.847 121.300 -0.008 0.000 2.421 244 W HA 0.048 4.708 4.660 0.000 0.000 0.270 244 W C 2.414 178.809 176.519 -0.206 0.000 1.233 244 W CA 1.380 58.657 57.345 -0.115 0.000 1.226 244 W CB -0.826 28.565 29.460 -0.115 0.000 1.121 244 W HN 0.866 nan 8.180 nan 0.000 0.579 245 H N -2.628 116.362 119.070 -0.134 0.000 2.423 245 H HA -0.064 4.492 4.556 0.000 0.000 0.297 245 H C 2.099 177.328 175.328 -0.165 0.000 1.075 245 H CA 1.897 57.794 56.048 -0.253 0.000 1.342 245 H CB -0.950 28.574 29.762 -0.397 0.000 1.395 245 H HN 0.027 nan 8.280 nan 0.000 0.530 246 T N -2.054 112.083 114.554 -0.696 0.000 2.951 246 T HA 0.143 4.493 4.350 0.000 0.000 0.268 246 T C 2.196 176.696 174.700 -0.333 0.000 1.073 246 T CA 0.547 62.342 62.100 -0.508 0.000 1.134 246 T CB -0.282 68.260 68.868 -0.542 0.000 0.884 246 T HN 0.529 nan 8.240 nan 0.000 0.479 247 A N 1.887 124.510 122.820 -0.328 0.000 1.898 247 A HA 0.199 4.519 4.320 0.000 0.000 0.214 247 A C 2.617 179.762 177.584 -0.733 0.000 1.183 247 A CA 1.393 53.207 52.037 -0.373 0.000 0.622 247 A CB -0.909 17.875 19.000 -0.361 0.000 0.824 247 A HN 0.771 nan 8.150 nan 0.000 0.444 248 V N -1.724 117.666 119.914 -0.875 0.000 2.871 248 V HA -0.094 4.026 4.120 0.000 0.000 0.256 248 V C 1.325 177.021 176.094 -0.663 0.000 1.082 248 V CA 2.010 63.505 62.300 -1.343 0.000 1.105 248 V CB -1.354 30.020 31.823 -0.749 0.000 0.713 248 V HN 0.537 nan 8.190 nan 0.000 0.473 249 N N 1.548 120.030 118.700 -0.364 0.000 2.609 249 N HA -0.076 4.664 4.740 0.000 0.000 0.190 249 N C 1.534 176.983 175.510 -0.103 0.000 1.157 249 N CA 1.032 53.982 53.050 -0.167 0.000 0.918 249 N CB -0.057 38.362 38.487 -0.113 0.000 0.978 249 N HN 0.767 nan 8.380 nan 0.000 0.448 250 S N -0.744 114.884 115.700 -0.120 0.000 2.539 250 S HA 0.140 4.610 4.470 0.000 0.000 0.221 250 S C 0.388 175.134 174.600 0.244 0.000 0.987 250 S CA -0.658 57.566 58.200 0.040 0.000 0.929 250 S CB -0.335 62.891 63.200 0.044 0.000 0.832 250 S HN 0.188 nan 8.310 nan 0.000 0.492 251 F N 2.787 122.716 119.950 -0.035 0.000 2.705 251 F HA 0.357 4.884 4.527 0.001 0.000 0.355 251 F C 0.728 176.516 175.800 -0.019 0.000 1.172 251 F CA -0.651 57.331 58.000 -0.031 0.000 1.332 251 F CB -0.143 38.837 39.000 -0.034 0.000 1.621 251 F HN 0.063 nan 8.300 nan 0.000 0.605 252 K N 0.036 120.529 120.400 0.155 0.000 2.295 252 K HA 0.338 4.659 4.320 0.000 0.000 0.239 252 K C -1.528 175.101 176.600 0.049 0.000 0.991 252 K CA -1.718 54.618 56.287 0.083 0.000 0.845 252 K CB 1.139 33.675 32.500 0.059 0.000 1.197 252 K HN -0.132 nan 8.250 nan 0.000 0.441 253 P HA -0.168 nan 4.420 nan 0.000 0.217 253 P C -0.250 177.058 177.300 0.013 0.000 1.148 253 P CA 1.408 64.518 63.100 0.016 0.000 0.828 253 P CB 0.311 32.019 31.700 0.014 0.000 0.783 268 A N -0.270 122.537 122.820 -0.021 0.000 2.408 268 A HA 0.506 4.827 4.320 0.000 0.000 0.195 268 A C -0.262 177.311 177.584 -0.018 0.000 2.215 268 A CA 0.750 52.774 52.037 -0.022 0.000 1.224 268 A CB 0.286 19.270 19.000 -0.027 0.000 0.924 268 A HN 0.321 nan 8.150 nan 0.000 0.450 269 E N 0.004 120.195 120.200 -0.015 0.000 2.378 269 E HA 0.416 4.766 4.350 0.000 0.000 0.283 269 E C -1.767 174.827 176.600 -0.010 0.000 0.979 269 E CA -0.587 55.806 56.400 -0.012 0.000 0.795 269 E CB 1.258 30.951 29.700 -0.011 0.000 1.221 269 E HN 0.184 nan 8.360 nan 0.000 0.428 270 L N 4.561 125.779 121.223 -0.008 0.000 2.451 270 L HA 0.138 4.478 4.340 0.000 0.000 0.272 270 L C 0.952 177.819 176.870 -0.005 0.000 1.258 270 L CA 0.447 55.283 54.840 -0.007 0.000 1.132 270 L CB -0.572 41.484 42.059 -0.006 0.000 1.361 270 L HN 0.347 nan 8.230 nan 0.000 0.438 271 E N 0.000 120.197 120.200 -0.005 0.000 2.725 271 E HA 0.000 4.350 4.350 0.000 0.000 0.291 271 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 271 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 271 E HN 0.000 nan 8.360 nan 0.000 0.440