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 2jhi_1_F DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRTDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES YANGINWSAA DATA SEQUENCE KGYKYSYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.163 174.600 -0.728 0.000 1.055 81 S CA 0.000 58.008 58.200 -0.320 0.000 1.107 81 S CB 0.000 63.092 63.200 -0.180 0.000 0.593 82 c N 1.135 119.272 118.600 -0.771 0.000 2.425 82 c HA 0.168 4.751 4.570 0.021 0.000 0.277 82 c C 3.012 176.877 174.090 -0.376 0.000 1.280 82 c CA 1.819 57.693 56.329 -0.759 0.000 1.744 82 c CB -2.011 40.299 42.510 -0.334 0.000 1.989 82 c HN 1.018 nan 8.230 nan 0.000 0.491 83 A N 0.070 122.740 122.820 -0.251 0.000 1.933 83 A HA -0.139 4.193 4.320 0.021 0.000 0.218 83 A C 2.267 179.775 177.584 -0.126 0.000 1.175 83 A CA 2.583 54.533 52.037 -0.146 0.000 0.628 83 A CB -0.982 17.955 19.000 -0.106 0.000 0.814 83 A HN 0.786 nan 8.150 nan 0.000 0.444 84 T N -3.776 110.689 114.554 -0.148 0.000 3.054 84 T HA 0.426 4.789 4.350 0.021 0.000 0.255 84 T C 0.884 175.537 174.700 -0.078 0.000 1.035 84 T CA 0.441 62.485 62.100 -0.093 0.000 0.941 84 T CB 0.060 68.887 68.868 -0.068 0.000 1.026 84 T HN 0.455 nan 8.240 nan 0.000 0.533 85 G N 2.901 111.616 108.800 -0.142 0.000 2.537 85 G HA2 0.580 4.553 3.960 0.021 0.000 0.273 85 G HA3 0.580 4.553 3.960 0.021 0.000 0.273 85 G C -2.698 172.257 174.900 0.091 0.000 1.189 85 G CA -1.600 43.498 45.100 -0.003 0.000 0.881 85 G HN 0.162 nan 8.290 nan 0.000 0.535 86 P HA 0.227 nan 4.420 nan 0.000 0.275 86 P C -0.113 177.248 177.300 0.101 0.000 1.228 86 P CA -0.314 62.825 63.100 0.065 0.000 0.786 86 P CB 1.629 33.324 31.700 -0.009 0.000 0.927 87 R N 1.285 121.807 120.500 0.037 0.000 2.308 87 R HA 0.162 4.514 4.340 0.021 0.000 0.202 87 R C 0.306 176.603 176.300 -0.006 0.000 0.898 87 R CA 0.198 56.317 56.100 0.032 0.000 1.046 87 R CB -0.211 30.096 30.300 0.013 0.000 1.026 87 R HN 0.650 nan 8.270 nan 0.000 0.512 88 N N -3.034 115.647 118.700 -0.032 0.000 3.356 88 N HA 0.035 4.787 4.740 0.021 0.000 0.246 88 N C -0.280 175.178 175.510 -0.087 0.000 1.480 88 N CA -0.780 52.240 53.050 -0.051 0.000 0.877 88 N CB 0.124 38.583 38.487 -0.046 0.000 1.431 88 N HN -0.204 nan 8.380 nan 0.000 0.500 89 c N -1.002 117.543 118.600 -0.093 0.000 2.448 89 c HA 0.128 4.711 4.570 0.021 0.000 0.280 89 c C 2.241 176.240 174.090 -0.153 0.000 1.398 89 c CA 0.841 57.092 56.329 -0.129 0.000 1.774 89 c CB -1.206 41.250 42.510 -0.090 0.000 1.888 89 c HN 0.817 nan 8.230 nan 0.000 0.519 90 K N 1.853 122.164 120.400 -0.149 0.000 2.057 90 K HA -0.100 4.233 4.320 0.021 0.000 0.206 90 K C 1.433 177.951 176.600 -0.136 0.000 1.050 90 K CA 1.699 57.889 56.287 -0.163 0.000 0.935 90 K CB -0.496 31.899 32.500 -0.174 0.000 0.715 90 K HN 0.338 nan 8.250 nan 0.000 0.439 91 D N 0.360 120.692 120.400 -0.113 0.000 2.123 91 D HA -0.176 4.477 4.640 0.021 0.000 0.196 91 D C 1.908 178.141 176.300 -0.112 0.000 0.992 91 D CA 1.223 55.167 54.000 -0.094 0.000 0.833 91 D CB -0.163 40.597 40.800 -0.067 0.000 0.954 91 D HN 0.200 nan 8.370 nan 0.000 0.455 92 L N 0.019 121.145 121.223 -0.162 0.000 2.046 92 L HA -0.155 4.198 4.340 0.021 0.000 0.208 92 L C 2.391 179.163 176.870 -0.164 0.000 1.077 92 L CA 0.413 55.123 54.840 -0.216 0.000 0.747 92 L CB -0.331 41.447 42.059 -0.467 0.000 0.896 92 L HN 0.064 nan 8.230 nan 0.000 0.432 93 L N 0.011 121.115 121.223 -0.198 0.000 2.042 93 L HA -0.264 4.088 4.340 0.021 0.000 0.210 93 L C 1.977 178.691 176.870 -0.261 0.000 1.076 93 L CA 1.936 56.633 54.840 -0.239 0.000 0.749 93 L CB -0.729 41.226 42.059 -0.173 0.000 0.893 93 L HN 0.240 nan 8.230 nan 0.000 0.432 94 D N -0.501 119.800 120.400 -0.165 0.000 2.218 94 D HA -0.145 4.508 4.640 0.021 0.000 0.204 94 D C 2.008 178.233 176.300 -0.125 0.000 0.976 94 D CA 1.010 54.936 54.000 -0.123 0.000 0.853 94 D CB -0.104 40.645 40.800 -0.086 0.000 0.939 94 D HN 0.407 nan 8.370 nan 0.000 0.481 95 R N -0.595 119.832 120.500 -0.122 0.000 2.334 95 R HA 0.267 4.620 4.340 0.021 0.000 0.220 95 R C 1.056 177.227 176.300 -0.215 0.000 0.917 95 R CA 0.461 56.504 56.100 -0.095 0.000 1.073 95 R CB 0.484 30.788 30.300 0.007 0.000 1.056 95 R HN 0.101 nan 8.270 nan 0.000 0.506 96 G N 0.894 109.451 108.800 -0.405 0.000 2.130 96 G HA2 -0.258 3.715 3.960 0.021 0.000 0.216 96 G HA3 -0.258 3.715 3.960 0.021 0.000 0.216 96 G C -0.690 173.707 174.900 -0.840 0.000 0.999 96 G CA -0.411 44.271 45.100 -0.698 0.000 0.686 96 G HN 0.463 nan 8.290 nan 0.000 0.515 97 H N -0.444 118.265 119.070 -0.601 0.000 2.820 97 H HA 0.525 5.094 4.556 0.021 0.000 0.278 97 H C 0.726 175.810 175.328 -0.407 0.000 1.142 97 H CA -0.357 55.464 56.048 -0.377 0.000 1.346 97 H CB 0.208 29.758 29.762 -0.353 0.000 1.438 97 H HN 0.201 nan 8.280 nan 0.000 0.473 98 F N 1.189 121.173 119.950 0.056 0.000 2.714 98 F HA 0.165 4.704 4.527 0.021 0.000 0.294 98 F C 0.383 176.211 175.800 0.047 0.000 1.120 98 F CA -0.055 57.965 58.000 0.033 0.000 1.398 98 F CB 0.407 39.410 39.000 0.005 0.000 1.120 98 F HN 0.270 nan 8.300 nan 0.000 0.589 99 L N 0.055 121.413 121.223 0.224 0.000 2.307 99 L HA 0.352 4.705 4.340 0.021 0.000 0.282 99 L C 0.517 177.474 176.870 0.146 0.000 1.051 99 L CA -0.732 54.204 54.840 0.161 0.000 0.804 99 L CB 1.213 43.357 42.059 0.142 0.000 1.197 99 L HN -0.165 nan 8.230 nan 0.000 0.431 100 S N 1.286 117.042 115.700 0.093 0.000 2.568 100 S HA 0.555 5.038 4.470 0.021 0.000 0.282 100 S C 0.440 175.065 174.600 0.041 0.000 1.338 100 S CA 0.167 58.399 58.200 0.054 0.000 1.045 100 S CB 1.070 64.277 63.200 0.012 0.000 0.873 100 S HN 0.938 nan 8.310 nan 0.000 0.516 101 G N 0.853 109.639 108.800 -0.024 0.000 2.324 101 G HA2 0.304 4.277 3.960 0.021 0.000 0.293 101 G HA3 0.304 4.277 3.960 0.021 0.000 0.293 101 G C -2.202 172.533 174.900 -0.275 0.000 1.297 101 G CA -1.167 43.865 45.100 -0.113 0.000 0.853 101 G HN 0.567 nan 8.290 nan 0.000 0.535 102 W N 0.643 121.791 121.300 -0.254 0.000 2.322 102 W HA 0.699 5.371 4.660 0.020 0.000 0.307 102 W C 0.374 176.602 176.519 -0.485 0.000 1.220 102 W CA 0.271 57.455 57.345 -0.268 0.000 1.210 102 W CB 0.881 30.212 29.460 -0.215 0.000 1.223 102 W HN 0.575 nan 8.180 nan 0.000 0.511 103 H N 0.038 119.135 119.070 0.045 0.000 2.895 103 H HA 0.415 4.984 4.556 0.021 0.000 0.373 103 H C -0.370 174.918 175.328 -0.066 0.000 1.174 103 H CA -0.954 55.062 56.048 -0.052 0.000 1.144 103 H CB 1.628 31.289 29.762 -0.168 0.000 1.793 103 H HN 0.075 nan 8.280 nan 0.000 0.551 104 T N 3.060 117.630 114.554 0.027 0.000 2.817 104 T HA 0.414 4.777 4.350 0.021 0.000 0.293 104 T C 0.073 174.662 174.700 -0.185 0.000 0.964 104 T CA -0.396 61.635 62.100 -0.115 0.000 1.085 104 T CB -0.221 68.549 68.868 -0.162 0.000 0.921 104 T HN 0.412 nan 8.240 nan 0.000 0.502 105 I N -0.393 120.016 120.570 -0.268 0.000 3.067 105 I HA 0.715 4.898 4.170 0.021 0.000 0.312 105 I C -1.522 174.305 176.117 -0.484 0.000 1.073 105 I CA -1.524 59.628 61.300 -0.246 0.000 1.016 105 I CB 1.341 39.283 38.000 -0.096 0.000 1.227 105 I HN 0.428 nan 8.210 nan 0.000 0.456 106 Y N 2.714 123.002 120.300 -0.020 0.000 2.328 106 Y HA 0.649 5.213 4.550 0.022 0.000 0.333 106 Y C -0.162 175.726 175.900 -0.020 0.000 0.958 106 Y CA -0.645 57.444 58.100 -0.017 0.000 1.167 106 Y CB 1.391 39.841 38.460 -0.016 0.000 1.151 106 Y HN 0.417 nan 8.280 nan 0.000 0.470 107 L N 5.201 126.471 121.223 0.077 0.000 2.476 107 L HA 0.148 4.501 4.340 0.021 0.000 0.255 107 L C -1.264 175.636 176.870 0.050 0.000 1.218 107 L CA -1.541 53.321 54.840 0.036 0.000 0.819 107 L CB 0.427 42.492 42.059 0.011 0.000 1.119 107 L HN 0.429 nan 8.230 nan 0.000 0.485 108 P HA -0.174 nan 4.420 nan 0.000 0.217 108 P C 0.414 177.728 177.300 0.022 0.000 1.148 108 P CA 1.156 64.262 63.100 0.011 0.000 0.828 108 P CB -0.026 31.664 31.700 -0.016 0.000 0.783 109 D N -2.599 117.820 120.400 0.031 0.000 2.328 109 D HA -0.003 4.650 4.640 0.021 0.000 0.226 109 D C 0.295 176.625 176.300 0.050 0.000 1.066 109 D CA -0.450 53.571 54.000 0.036 0.000 0.861 109 D CB -1.286 39.537 40.800 0.038 0.000 0.912 109 D HN 0.088 nan 8.370 nan 0.000 0.521 110 c N -0.263 118.380 118.600 0.073 0.000 4.593 110 c HA -0.202 4.381 4.570 0.021 0.000 0.263 110 c C 0.822 175.014 174.090 0.170 0.000 1.378 110 c CA 0.003 56.404 56.329 0.120 0.000 1.666 110 c CB -2.813 39.731 42.510 0.057 0.000 1.603 110 c HN 0.637 nan 8.230 nan 0.000 0.704 111 R N 1.972 122.536 120.500 0.107 0.000 2.489 111 R HA 0.322 4.674 4.340 0.021 0.000 0.287 111 R C -2.330 173.995 176.300 0.043 0.000 1.053 111 R CA -0.425 55.719 56.100 0.074 0.000 1.036 111 R CB 0.617 30.940 30.300 0.038 0.000 0.966 111 R HN 0.250 nan 8.270 nan 0.000 0.432 112 P HA 0.149 nan 4.420 nan 0.000 0.279 112 P C -1.426 175.772 177.300 -0.169 0.000 1.239 112 P CA -0.441 62.524 63.100 -0.225 0.000 0.789 112 P CB 1.096 32.678 31.700 -0.196 0.000 0.933 113 L N 2.503 123.597 121.223 -0.214 0.000 2.464 113 L HA 0.465 4.818 4.340 0.021 0.000 0.266 113 L C -0.734 176.074 176.870 -0.104 0.000 0.965 113 L CA -0.123 54.644 54.840 -0.121 0.000 0.833 113 L CB 1.965 43.977 42.059 -0.079 0.000 1.296 113 L HN 0.210 nan 8.230 nan 0.000 0.405 114 T N 4.572 119.097 114.554 -0.048 0.000 2.749 114 T HA 0.598 4.960 4.350 0.021 0.000 0.295 114 T C -0.212 174.598 174.700 0.182 0.000 0.936 114 T CA -0.170 61.954 62.100 0.040 0.000 1.060 114 T CB 0.595 69.470 68.868 0.011 0.000 0.904 114 T HN 0.609 nan 8.240 nan 0.000 0.500 115 V N 1.957 121.970 119.914 0.166 0.000 3.001 115 V HA 0.786 4.919 4.120 0.021 0.000 0.314 115 V C -0.727 175.149 176.094 -0.363 0.000 1.099 115 V CA -1.486 60.819 62.300 0.009 0.000 0.989 115 V CB 1.845 33.638 31.823 -0.050 0.000 1.040 115 V HN 0.625 nan 8.190 nan 0.000 0.434 116 L N 3.334 123.973 121.223 -0.973 0.000 2.265 116 L HA 0.645 4.998 4.340 0.021 0.000 0.288 116 L C -0.158 176.449 176.870 -0.439 0.000 1.058 116 L CA 0.246 54.382 54.840 -1.173 0.000 0.809 116 L CB 0.271 41.433 42.059 -1.496 0.000 1.179 116 L HN 0.948 nan 8.230 nan 0.000 0.429 117 c N 3.957 122.399 118.600 -0.264 0.000 2.307 117 c HA 0.357 4.940 4.570 0.021 0.000 0.340 117 c C 0.037 174.094 174.090 -0.055 0.000 1.275 117 c CA -0.783 55.493 56.329 -0.090 0.000 1.811 117 c CB 0.405 42.899 42.510 -0.026 0.000 2.372 117 c HN 0.731 nan 8.230 nan 0.000 0.531 118 D N 3.670 124.080 120.400 0.017 0.000 2.411 118 D HA 0.251 4.904 4.640 0.021 0.000 0.225 118 D C 0.605 176.981 176.300 0.126 0.000 1.156 118 D CA -0.267 53.766 54.000 0.056 0.000 0.874 118 D CB 0.667 41.494 40.800 0.044 0.000 1.034 118 D HN 0.348 nan 8.370 nan 0.000 0.502 119 M N 2.148 121.797 119.600 0.080 0.000 2.428 119 M HA 0.073 4.566 4.480 0.021 0.000 0.239 119 M C 0.870 177.232 176.300 0.104 0.000 1.121 119 M CA 0.188 55.541 55.300 0.088 0.000 1.019 119 M CB -0.062 32.586 32.600 0.080 0.000 1.485 119 M HN 0.285 nan 8.290 nan 0.000 0.484 120 D N 0.328 120.776 120.400 0.081 0.000 2.380 120 D HA 0.035 4.688 4.640 0.021 0.000 0.212 120 D C -0.125 176.193 176.300 0.030 0.000 1.021 120 D CA 0.748 54.776 54.000 0.046 0.000 0.884 120 D CB 0.712 41.517 40.800 0.008 0.000 1.001 120 D HN 0.063 nan 8.370 nan 0.000 0.506 121 T N 0.957 115.536 114.554 0.043 0.000 2.780 121 T HA 0.167 4.530 4.350 0.021 0.000 0.294 121 T C -0.408 174.364 174.700 0.121 0.000 0.949 121 T CA -0.280 61.804 62.100 -0.026 0.000 1.074 121 T CB 1.151 69.905 68.868 -0.190 0.000 0.910 121 T HN 0.070 nan 8.240 nan 0.000 0.501 122 D N 2.215 122.635 120.400 0.034 0.000 2.735 122 D HA -0.190 4.463 4.640 0.021 0.000 0.235 122 D C 1.275 177.703 176.300 0.214 0.000 1.175 122 D CA 1.947 56.002 54.000 0.093 0.000 0.683 122 D CB -1.256 39.570 40.800 0.044 0.000 1.008 122 D HN 1.099 nan 8.370 nan 0.000 0.416 123 G N -0.931 107.937 108.800 0.113 0.000 2.253 123 G HA2 0.046 4.019 3.960 0.021 0.000 0.251 123 G HA3 0.046 4.019 3.960 0.021 0.000 0.251 123 G C 1.546 176.475 174.900 0.047 0.000 0.998 123 G CA 0.697 45.834 45.100 0.063 0.000 0.621 123 G HN 1.955 nan 8.290 nan 0.000 0.524 124 G N -1.185 107.695 108.800 0.133 0.000 2.760 124 G HA2 0.463 4.436 3.960 0.021 0.000 0.246 124 G HA3 0.463 4.436 3.960 0.021 0.000 0.246 124 G C 1.423 176.218 174.900 -0.175 0.000 1.359 124 G CA 1.293 46.450 45.100 0.095 0.000 0.861 124 G HN 2.569 nan 8.290 nan 0.000 0.541 125 G N -2.343 106.381 108.800 -0.127 0.000 2.136 125 G HA2 -0.131 3.842 3.960 0.021 0.000 0.242 125 G HA3 -0.131 3.842 3.960 0.021 0.000 0.242 125 G C 0.332 175.065 174.900 -0.279 0.000 0.989 125 G CA 0.988 45.947 45.100 -0.234 0.000 0.682 125 G HN 1.554 nan 8.290 nan 0.000 0.522 126 W N 0.388 121.651 121.300 -0.063 0.000 2.376 126 W HA 0.603 5.277 4.660 0.023 0.000 0.322 126 W C 0.578 177.056 176.519 -0.069 0.000 1.160 126 W CA -0.405 56.905 57.345 -0.059 0.000 1.218 126 W CB 1.113 30.532 29.460 -0.069 0.000 1.205 126 W HN 0.037 nan 8.180 nan 0.000 0.559 127 T N 2.940 117.607 114.554 0.188 0.000 2.733 127 T HA 0.325 4.687 4.350 0.021 0.000 0.294 127 T C -0.266 174.506 174.700 0.120 0.000 0.956 127 T CA -0.610 61.548 62.100 0.096 0.000 0.987 127 T CB 0.377 69.290 68.868 0.077 0.000 0.920 127 T HN 0.094 nan 8.240 nan 0.000 0.470 128 V N 5.771 125.704 119.914 0.031 0.000 2.432 128 V HA 0.248 4.381 4.120 0.021 0.000 0.271 128 V C 0.629 176.795 176.094 0.120 0.000 1.046 128 V CA -0.305 61.989 62.300 -0.010 0.000 0.945 128 V CB 0.018 31.818 31.823 -0.037 0.000 0.992 128 V HN 0.970 nan 8.190 nan 0.000 0.471 129 F N 1.420 121.344 119.950 -0.043 0.000 2.706 129 F HA 0.494 5.035 4.527 0.023 0.000 0.308 129 F C 0.462 176.064 175.800 -0.329 0.000 1.095 129 F CA -0.112 57.818 58.000 -0.118 0.000 1.244 129 F CB 0.368 39.214 39.000 -0.255 0.000 1.063 129 F HN 0.439 nan 8.300 nan 0.000 0.582 130 Q N 1.867 121.286 119.800 -0.635 0.000 2.340 130 Q HA 0.473 4.826 4.340 0.021 0.000 0.276 130 Q C -1.700 173.931 176.000 -0.616 0.000 1.048 130 Q CA -0.601 54.910 55.803 -0.487 0.000 0.832 130 Q CB 2.936 31.653 28.738 -0.035 0.000 1.373 130 Q HN 0.539 nan 8.270 nan 0.000 0.409 131 R N 2.756 122.878 120.500 -0.628 0.000 2.508 131 R HA 0.457 4.810 4.340 0.021 0.000 0.283 131 R C -1.323 174.872 176.300 -0.176 0.000 1.120 131 R CA -0.467 55.387 56.100 -0.409 0.000 0.958 131 R CB 1.129 31.159 30.300 -0.450 0.000 1.215 131 R HN 0.548 nan 8.270 nan 0.000 0.427 132 R N 4.590 125.017 120.500 -0.122 0.000 2.670 132 R HA 0.454 4.807 4.340 0.021 0.000 0.289 132 R C -0.008 176.312 176.300 0.034 0.000 0.965 132 R CA -0.901 55.169 56.100 -0.049 0.000 0.899 132 R CB 1.806 32.068 30.300 -0.064 0.000 1.173 132 R HN 0.774 nan 8.270 nan 0.000 0.456 133 M N -1.585 118.050 119.600 0.058 0.000 2.309 133 M HA 0.213 4.706 4.480 0.021 0.000 0.438 133 M C -0.377 175.934 176.300 0.018 0.000 1.004 133 M CA -0.043 55.298 55.300 0.069 0.000 1.024 133 M CB 0.143 32.762 32.600 0.031 0.000 2.095 133 M HN 0.487 nan 8.290 nan 0.000 0.701 134 D N -1.024 119.222 120.400 -0.256 0.000 2.520 134 D HA 0.309 4.962 4.640 0.021 0.000 0.386 134 D C 1.188 176.949 176.300 -0.897 0.000 1.267 134 D CA 0.568 54.316 54.000 -0.420 0.000 0.958 134 D CB -0.453 40.274 40.800 -0.123 0.000 1.462 134 D HN 0.625 nan 8.370 nan 0.000 0.438 135 G N 0.867 108.914 108.800 -1.255 0.000 2.153 135 G HA2 -0.354 3.619 3.960 0.021 0.000 0.252 135 G HA3 -0.354 3.619 3.960 0.021 0.000 0.252 135 G C 1.178 175.959 174.900 -0.198 0.000 0.994 135 G CA 1.214 45.855 45.100 -0.766 0.000 0.698 135 G HN 0.968 nan 8.290 nan 0.000 0.521 136 S N -1.858 113.771 115.700 -0.119 0.000 2.453 136 S HA 0.337 4.819 4.470 0.021 0.000 0.231 136 S C 0.926 175.575 174.600 0.081 0.000 1.005 136 S CA 1.051 59.250 58.200 -0.001 0.000 0.949 136 S CB 0.453 63.660 63.200 0.010 0.000 0.774 136 S HN 0.913 nan 8.310 nan 0.000 0.510 137 V N 2.655 122.671 119.914 0.171 0.000 2.459 137 V HA 0.389 4.522 4.120 0.021 0.000 0.295 137 V C -0.490 175.813 176.094 0.347 0.000 1.029 137 V CA -1.004 61.448 62.300 0.254 0.000 0.874 137 V CB 1.598 33.633 31.823 0.353 0.000 0.985 137 V HN 0.259 nan 8.190 nan 0.000 0.438 138 D N 2.688 123.206 120.400 0.198 0.000 2.343 138 D HA 0.169 4.822 4.640 0.021 0.000 0.255 138 D C 0.146 176.543 176.300 0.163 0.000 1.187 138 D CA 0.138 54.254 54.000 0.194 0.000 0.875 138 D CB 0.864 41.706 40.800 0.071 0.000 1.136 138 D HN 0.376 nan 8.370 nan 0.000 0.469 139 F N 2.634 122.697 119.950 0.187 0.000 2.727 139 F HA 0.093 4.633 4.527 0.022 0.000 0.302 139 F C 0.556 176.541 175.800 0.307 0.000 1.097 139 F CA -0.378 57.793 58.000 0.285 0.000 1.330 139 F CB -0.113 39.129 39.000 0.403 0.000 1.084 139 F HN 0.397 nan 8.300 nan 0.000 0.578 140 Y N 3.472 123.895 120.300 0.205 0.000 2.636 140 Y HA 0.332 4.895 4.550 0.022 0.000 0.334 140 Y C 0.317 176.258 175.900 0.067 0.000 1.286 140 Y CA -0.852 57.341 58.100 0.155 0.000 1.688 140 Y CB -0.760 37.767 38.460 0.112 0.000 1.662 140 Y HN -0.140 nan 8.280 nan 0.000 0.465 141 R N 1.611 122.101 120.500 -0.016 0.000 2.902 141 R HA 0.295 4.648 4.340 0.021 0.000 0.258 141 R C -0.391 175.911 176.300 0.004 0.000 1.071 141 R CA -0.892 55.112 56.100 -0.161 0.000 1.024 141 R CB 0.993 30.976 30.300 -0.528 0.000 1.184 141 R HN 0.516 nan 8.270 nan 0.000 0.492 142 D N -0.849 119.547 120.400 -0.006 0.000 2.433 142 D HA -0.049 4.604 4.640 0.021 0.000 0.255 142 D C 0.964 177.430 176.300 0.278 0.000 1.226 142 D CA -0.588 53.477 54.000 0.108 0.000 1.015 142 D CB 0.489 41.328 40.800 0.065 0.000 1.091 142 D HN 0.517 nan 8.370 nan 0.000 0.527 143 W N 0.275 121.653 121.300 0.129 0.000 2.318 143 W HA -0.283 4.389 4.660 0.022 0.000 0.313 143 W C 1.873 178.512 176.519 0.199 0.000 1.221 143 W CA 2.308 59.767 57.345 0.191 0.000 1.266 143 W CB -0.419 29.128 29.460 0.145 0.000 1.150 143 W HN 0.530 nan 8.180 nan 0.000 0.496 144 A N 0.836 123.821 122.820 0.275 0.000 1.883 144 A HA -0.161 4.172 4.320 0.021 0.000 0.217 144 A C 2.155 179.786 177.584 0.078 0.000 1.186 144 A CA 3.019 55.150 52.037 0.157 0.000 0.624 144 A CB -1.416 17.668 19.000 0.141 0.000 0.822 144 A HN 0.341 nan 8.150 nan 0.000 0.444 145 A N -1.532 121.327 122.820 0.066 0.000 1.883 145 A HA -0.121 4.211 4.320 0.021 0.000 0.217 145 A C 2.116 179.771 177.584 0.118 0.000 1.186 145 A CA 1.666 53.721 52.037 0.030 0.000 0.624 145 A CB -0.899 17.984 19.000 -0.195 0.000 0.822 145 A HN 0.599 nan 8.150 nan 0.000 0.444 146 Y N 0.001 120.337 120.300 0.060 0.000 2.293 146 Y HA -0.178 4.385 4.550 0.021 0.000 0.291 146 Y C 2.431 178.235 175.900 -0.160 0.000 1.137 146 Y CA 1.887 59.963 58.100 -0.041 0.000 1.202 146 Y CB -0.102 38.212 38.460 -0.243 0.000 0.990 146 Y HN 0.397 nan 8.280 nan 0.000 0.537 147 K N 0.801 121.105 120.400 -0.160 0.000 2.026 147 K HA -0.260 4.073 4.320 0.021 0.000 0.208 147 K C 2.003 178.564 176.600 -0.065 0.000 1.048 147 K CA 2.024 58.182 56.287 -0.216 0.000 0.929 147 K CB -0.158 32.267 32.500 -0.125 0.000 0.713 147 K HN 0.520 nan 8.250 nan 0.000 0.439 148 Q N -0.566 119.241 119.800 0.012 0.000 2.354 148 Q HA 0.156 4.509 4.340 0.021 0.000 0.203 148 Q C 0.385 176.405 176.000 0.033 0.000 0.933 148 Q CA 0.503 56.323 55.803 0.028 0.000 0.901 148 Q CB 0.422 29.185 28.738 0.042 0.000 1.007 148 Q HN 0.312 nan 8.270 nan 0.000 0.495 149 G N 1.078 109.929 108.800 0.086 0.000 2.663 149 G HA2 0.038 4.010 3.960 0.021 0.000 0.686 149 G HA3 0.038 4.010 3.960 0.021 0.000 0.686 149 G C -0.685 174.271 174.900 0.093 0.000 1.246 149 G CA -0.444 44.686 45.100 0.051 0.000 0.795 149 G HN 0.587 nan 8.290 nan 0.000 0.627 150 F N -1.134 118.807 119.950 -0.015 0.000 2.713 150 F HA 0.918 5.457 4.527 0.020 0.000 0.311 150 F C 0.688 176.470 175.800 -0.029 0.000 1.141 150 F CA 0.004 57.953 58.000 -0.086 0.000 0.939 150 F CB 1.144 40.019 39.000 -0.208 0.000 1.325 150 F HN 2.491 nan 8.300 nan 0.000 0.453 151 G N 0.657 109.574 108.800 0.195 0.000 2.416 151 G HA2 0.378 4.351 3.960 0.021 0.000 0.203 151 G HA3 0.378 4.351 3.960 0.021 0.000 0.203 151 G C -1.368 173.583 174.900 0.085 0.000 1.227 151 G CA -0.392 44.809 45.100 0.167 0.000 1.041 151 G HN 1.630 nan 8.290 nan 0.000 0.546 152 S N -1.117 114.652 115.700 0.116 0.000 2.547 152 S HA 0.569 5.052 4.470 0.021 0.000 0.281 152 S C 0.891 175.451 174.600 -0.068 0.000 1.118 152 S CA 0.400 58.592 58.200 -0.013 0.000 0.947 152 S CB 1.826 65.039 63.200 0.022 0.000 1.053 152 S HN 0.688 nan 8.310 nan 0.000 0.482 153 Q N 2.254 121.804 119.800 -0.416 0.000 2.291 153 Q HA -0.063 4.290 4.340 0.021 0.000 0.206 153 Q C 0.915 176.849 176.000 -0.110 0.000 0.976 153 Q CA 1.299 56.642 55.803 -0.767 0.000 0.875 153 Q CB -0.265 27.540 28.738 -1.554 0.000 0.927 153 Q HN 0.638 nan 8.270 nan 0.000 0.450 154 L N -1.250 119.941 121.223 -0.055 0.000 2.558 154 L HA 0.118 4.470 4.340 0.021 0.000 0.225 154 L C 1.122 178.076 176.870 0.139 0.000 1.128 154 L CA 0.880 55.752 54.840 0.053 0.000 0.868 154 L CB 0.097 42.155 42.059 -0.002 0.000 1.006 154 L HN 0.162 nan 8.230 nan 0.000 0.454 155 G N -1.813 107.109 108.800 0.203 0.000 3.400 155 G HA2 0.260 4.233 3.960 0.021 0.000 0.167 155 G HA3 0.260 4.233 3.960 0.021 0.000 0.167 155 G C -0.928 174.177 174.900 0.342 0.000 1.196 155 G CA -0.495 44.739 45.100 0.223 0.000 1.174 155 G HN 0.069 nan 8.290 nan 0.000 0.681 156 E N 0.185 120.563 120.200 0.297 0.000 2.301 156 E HA 0.553 4.916 4.350 0.021 0.000 0.275 156 E C -1.097 175.788 176.600 0.475 0.000 1.030 156 E CA -0.242 56.363 56.400 0.343 0.000 0.852 156 E CB 1.502 31.417 29.700 0.359 0.000 1.060 156 E HN 0.450 nan 8.360 nan 0.000 0.401 157 F N -0.764 119.385 119.950 0.332 0.000 2.741 157 F HA 0.497 5.036 4.527 0.021 0.000 0.311 157 F C -1.941 173.938 175.800 0.133 0.000 1.149 157 F CA -1.277 56.789 58.000 0.111 0.000 0.930 157 F CB 1.187 40.240 39.000 0.088 0.000 1.312 157 F HN 0.503 nan 8.300 nan 0.000 0.450 158 W N 5.133 126.206 121.300 -0.379 0.000 2.538 158 W HA 0.412 5.084 4.660 0.020 0.000 0.322 158 W C -0.344 176.143 176.519 -0.054 0.000 1.028 158 W CA -0.955 56.208 57.345 -0.304 0.000 1.228 158 W CB 2.196 31.157 29.460 -0.831 0.000 1.356 158 W HN 0.867 nan 8.180 nan 0.000 0.452 159 L N 5.411 126.500 121.223 -0.223 0.000 2.201 159 L HA 0.203 4.556 4.340 0.021 0.000 0.212 159 L C 0.788 177.534 176.870 -0.206 0.000 1.105 159 L CA 2.377 57.166 54.840 -0.084 0.000 0.775 159 L CB -0.689 41.375 42.059 0.008 0.000 0.913 159 L HN 0.677 nan 8.230 nan 0.000 0.440 160 G N -1.348 107.213 108.800 -0.399 0.000 3.014 160 G HA2 -0.193 3.780 3.960 0.021 0.000 0.683 160 G HA3 -0.193 3.780 3.960 0.021 0.000 0.683 160 G C 0.030 174.803 174.900 -0.212 0.000 1.271 160 G CA -0.137 44.889 45.100 -0.123 0.000 0.843 160 G HN 0.090 nan 8.290 nan 0.000 0.612 161 N N 0.580 119.140 118.700 -0.234 0.000 2.188 161 N HA -0.068 4.685 4.740 0.021 0.000 0.184 161 N C 1.687 176.932 175.510 -0.441 0.000 1.018 161 N CA 1.414 54.090 53.050 -0.624 0.000 0.858 161 N CB -0.035 37.509 38.487 -1.570 0.000 0.989 161 N HN 0.643 nan 8.380 nan 0.000 0.426 162 D N 0.869 121.144 120.400 -0.210 0.000 2.117 162 D HA -0.086 4.567 4.640 0.021 0.000 0.197 162 D C 1.447 177.775 176.300 0.047 0.000 0.987 162 D CA 0.807 54.846 54.000 0.064 0.000 0.829 162 D CB -0.279 40.575 40.800 0.090 0.000 0.961 162 D HN 0.222 nan 8.370 nan 0.000 0.460 163 N N 0.588 119.263 118.700 -0.041 0.000 2.120 163 N HA -0.076 4.677 4.740 0.021 0.000 0.188 163 N C 2.130 177.589 175.510 -0.085 0.000 1.024 163 N CA 0.457 53.474 53.050 -0.056 0.000 0.852 163 N CB -0.231 38.210 38.487 -0.076 0.000 1.003 163 N HN 0.293 nan 8.380 nan 0.000 0.424 164 I N 0.521 120.999 120.570 -0.153 0.000 2.252 164 I HA -0.241 3.942 4.170 0.021 0.000 0.245 164 I C 2.454 178.518 176.117 -0.089 0.000 1.102 164 I CA 0.917 62.093 61.300 -0.208 0.000 1.385 164 I CB -0.428 37.325 38.000 -0.412 0.000 1.064 164 I HN 0.297 nan 8.210 nan 0.000 0.414 165 H N 1.651 120.673 119.070 -0.079 0.000 2.319 165 H HA -0.237 4.331 4.556 0.021 0.000 0.297 165 H C 2.210 177.532 175.328 -0.011 0.000 1.097 165 H CA 1.953 57.998 56.048 -0.006 0.000 1.285 165 H CB 0.212 30.039 29.762 0.108 0.000 1.368 165 H HN 0.353 nan 8.280 nan 0.000 0.495 166 A N 1.171 123.881 122.820 -0.185 0.000 1.902 166 A HA -0.100 4.233 4.320 0.021 0.000 0.217 166 A C 2.767 180.251 177.584 -0.167 0.000 1.181 166 A CA 1.254 53.163 52.037 -0.214 0.000 0.623 166 A CB -0.849 18.115 19.000 -0.060 0.000 0.818 166 A HN 0.448 nan 8.150 nan 0.000 0.443 167 L N -0.213 120.945 121.223 -0.108 0.000 2.201 167 L HA -0.106 4.247 4.340 0.021 0.000 0.212 167 L C 2.346 179.184 176.870 -0.055 0.000 1.105 167 L CA 1.639 56.442 54.840 -0.063 0.000 0.775 167 L CB -0.207 41.832 42.059 -0.033 0.000 0.913 167 L HN 0.656 nan 8.230 nan 0.000 0.440 168 T N -5.266 109.233 114.554 -0.092 0.000 3.044 168 T HA 0.304 4.667 4.350 0.021 0.000 0.260 168 T C 1.556 176.192 174.700 -0.106 0.000 1.019 168 T CA 0.339 62.401 62.100 -0.063 0.000 0.921 168 T CB 0.517 69.346 68.868 -0.065 0.000 1.053 168 T HN 0.151 nan 8.240 nan 0.000 0.533 169 A N 2.048 124.761 122.820 -0.177 0.000 1.930 169 A HA 0.057 4.390 4.320 0.021 0.000 0.217 169 A C 1.584 179.118 177.584 -0.083 0.000 1.175 169 A CA 0.517 52.450 52.037 -0.174 0.000 0.627 169 A CB -0.298 18.530 19.000 -0.286 0.000 0.815 169 A HN 0.685 nan 8.150 nan 0.000 0.443 170 Q N -0.649 119.111 119.800 -0.066 0.000 2.241 170 Q HA 0.483 4.836 4.340 0.021 0.000 0.254 170 Q C 0.618 176.604 176.000 -0.024 0.000 0.917 170 Q CA 0.009 55.789 55.803 -0.037 0.000 0.919 170 Q CB 0.777 29.495 28.738 -0.033 0.000 1.237 170 Q HN 1.116 nan 8.270 nan 0.000 0.434 171 G N 2.136 110.927 108.800 -0.016 0.000 2.566 171 G HA2 -0.285 3.687 3.960 0.021 0.000 0.280 171 G HA3 -0.285 3.687 3.960 0.021 0.000 0.280 171 G C -0.647 174.252 174.900 -0.000 0.000 1.225 171 G CA 0.162 45.257 45.100 -0.009 0.000 0.966 171 G HN 1.125 nan 8.290 nan 0.000 0.560 172 S N -0.837 114.868 115.700 0.008 0.000 2.619 172 S HA 0.679 5.162 4.470 0.021 0.000 0.280 172 S C -0.481 174.145 174.600 0.044 0.000 1.150 172 S CA 0.538 58.755 58.200 0.027 0.000 0.978 172 S CB 1.453 64.670 63.200 0.029 0.000 1.041 172 S HN 1.306 nan 8.310 nan 0.000 0.485 173 S N 3.590 119.341 115.700 0.085 0.000 2.449 173 S HA 0.405 4.888 4.470 0.021 0.000 0.310 173 S C -0.387 174.333 174.600 0.201 0.000 1.096 173 S CA -0.815 57.461 58.200 0.127 0.000 1.095 173 S CB 1.280 64.580 63.200 0.166 0.000 1.007 173 S HN 0.779 nan 8.310 nan 0.000 0.474 174 E N 1.115 121.428 120.200 0.188 0.000 2.374 174 E HA 0.315 4.678 4.350 0.021 0.000 0.260 174 E C -0.820 176.002 176.600 0.370 0.000 1.101 174 E CA -0.462 56.103 56.400 0.274 0.000 0.907 174 E CB 0.743 30.596 29.700 0.256 0.000 1.014 174 E HN 0.324 nan 8.360 nan 0.000 0.427 175 L N 1.742 123.177 121.223 0.354 0.000 2.362 175 L HA 0.424 4.777 4.340 0.021 0.000 0.275 175 L C -0.934 176.051 176.870 0.193 0.000 0.998 175 L CA -0.328 54.640 54.840 0.214 0.000 0.820 175 L CB 1.515 43.574 42.059 -0.001 0.000 1.270 175 L HN 0.393 nan 8.230 nan 0.000 0.415 176 R N 2.517 122.975 120.500 -0.070 0.000 2.599 176 R HA 0.700 5.053 4.340 0.021 0.000 0.295 176 R C -1.340 174.799 176.300 -0.268 0.000 0.963 176 R CA -0.392 55.546 56.100 -0.271 0.000 0.883 176 R CB 1.794 31.544 30.300 -0.916 0.000 1.171 176 R HN 0.743 nan 8.270 nan 0.000 0.450 177 T N 3.247 117.695 114.554 -0.178 0.000 2.770 177 T HA 0.292 4.655 4.350 0.021 0.000 0.283 177 T C -1.167 173.350 174.700 -0.306 0.000 0.988 177 T CA -0.650 61.283 62.100 -0.279 0.000 0.957 177 T CB 1.053 69.700 68.868 -0.369 0.000 0.930 177 T HN 0.445 nan 8.240 nan 0.000 0.443 178 D N 3.262 123.485 120.400 -0.295 0.000 2.278 178 D HA 0.534 5.187 4.640 0.021 0.000 0.245 178 D C -0.518 175.636 176.300 -0.243 0.000 1.052 178 D CA -0.305 53.585 54.000 -0.183 0.000 0.834 178 D CB 2.044 42.785 40.800 -0.097 0.000 1.194 178 D HN 0.340 nan 8.370 nan 0.000 0.481 179 L N 1.295 122.361 121.223 -0.261 0.000 2.401 179 L HA 0.596 4.949 4.340 0.021 0.000 0.266 179 L C -0.709 176.127 176.870 -0.057 0.000 0.991 179 L CA -1.061 53.573 54.840 -0.343 0.000 0.818 179 L CB 2.507 44.056 42.059 -0.850 0.000 1.321 179 L HN -0.018 nan 8.230 nan 0.000 0.413 180 V N 0.500 120.448 119.914 0.057 0.000 2.577 180 V HA 0.322 4.454 4.120 0.021 0.000 0.303 180 V C -0.777 175.451 176.094 0.223 0.000 1.042 180 V CA -0.793 61.591 62.300 0.140 0.000 0.872 180 V CB 1.982 33.833 31.823 0.047 0.000 0.998 180 V HN 0.858 nan 8.190 nan 0.000 0.423 181 D N 2.449 122.979 120.400 0.217 0.000 2.451 181 D HA 0.265 4.918 4.640 0.021 0.000 0.259 181 D C 0.490 176.814 176.300 0.040 0.000 1.201 181 D CA -0.546 53.559 54.000 0.175 0.000 1.028 181 D CB 0.676 41.541 40.800 0.108 0.000 1.095 181 D HN 0.278 nan 8.370 nan 0.000 0.539 182 F N -1.183 118.877 119.950 0.184 0.000 2.780 182 F HA 0.128 4.665 4.527 0.016 0.000 0.299 182 F C 1.634 177.493 175.800 0.097 0.000 1.146 182 F CA 0.267 58.336 58.000 0.115 0.000 1.428 182 F CB 0.076 39.117 39.000 0.069 0.000 1.115 182 F HN 0.265 nan 8.300 nan 0.000 0.583 183 E N -0.602 119.734 120.200 0.227 0.000 2.479 183 E HA 0.221 4.584 4.350 0.021 0.000 0.193 183 E C 1.780 178.432 176.600 0.087 0.000 1.049 183 E CA 0.609 57.090 56.400 0.135 0.000 0.870 183 E CB 0.119 29.873 29.700 0.091 0.000 0.944 183 E HN 0.244 nan 8.360 nan 0.000 0.492 184 G N 0.746 109.593 108.800 0.078 0.000 2.175 184 G HA2 -0.246 3.727 3.960 0.021 0.000 0.244 184 G HA3 -0.246 3.727 3.960 0.021 0.000 0.244 184 G C -0.189 174.748 174.900 0.062 0.000 0.982 184 G CA -0.308 44.824 45.100 0.054 0.000 0.641 184 G HN 0.187 nan 8.290 nan 0.000 0.527 185 N N 0.988 119.729 118.700 0.069 0.000 2.488 185 N HA 0.261 5.013 4.740 0.021 0.000 0.274 185 N C -0.432 175.150 175.510 0.120 0.000 1.111 185 N CA -0.077 53.019 53.050 0.076 0.000 0.974 185 N CB 0.708 39.220 38.487 0.042 0.000 1.089 185 N HN 0.509 nan 8.380 nan 0.000 0.465 186 H N 1.874 120.958 119.070 0.024 0.000 2.467 186 H HA 0.245 4.813 4.556 0.020 0.000 0.326 186 H C -0.921 174.427 175.328 0.034 0.000 1.094 186 H CA -0.231 55.825 56.048 0.015 0.000 1.253 186 H CB 1.156 30.914 29.762 -0.007 0.000 1.439 186 H HN 0.475 nan 8.280 nan 0.000 0.479 187 Q N 3.917 123.381 119.800 -0.559 0.000 2.451 187 Q HA 0.369 4.722 4.340 0.021 0.000 0.281 187 Q C -1.410 174.269 176.000 -0.535 0.000 1.099 187 Q CA -1.069 54.449 55.803 -0.474 0.000 0.806 187 Q CB 3.074 31.659 28.738 -0.255 0.000 1.419 187 Q HN 0.569 nan 8.270 nan 0.000 0.427 188 F N -1.184 118.457 119.950 -0.516 0.000 2.645 188 F HA 0.928 5.467 4.527 0.020 0.000 0.310 188 F C -1.892 173.743 175.800 -0.274 0.000 1.102 188 F CA -1.115 56.632 58.000 -0.423 0.000 0.952 188 F CB 1.239 40.037 39.000 -0.336 0.000 1.326 188 F HN 0.550 nan 8.300 nan 0.000 0.456 189 A N 2.563 125.267 122.820 -0.194 0.000 2.422 189 A HA 0.766 5.098 4.320 0.021 0.000 0.302 189 A C -1.415 176.217 177.584 0.081 0.000 1.041 189 A CA -0.936 51.061 52.037 -0.068 0.000 0.708 189 A CB 1.665 20.770 19.000 0.173 0.000 1.257 189 A HN 0.777 nan 8.150 nan 0.000 0.414 190 K N 0.840 121.200 120.400 -0.066 0.000 2.259 190 K HA 0.642 4.974 4.320 0.021 0.000 0.249 190 K C -1.896 174.542 176.600 -0.269 0.000 0.942 190 K CA -0.389 55.888 56.287 -0.017 0.000 0.816 190 K CB 2.008 34.544 32.500 0.059 0.000 1.155 190 K HN 0.673 nan 8.250 nan 0.000 0.428 191 Y N 0.574 120.980 120.300 0.178 0.000 2.442 191 Y HA 0.191 4.753 4.550 0.021 0.000 0.344 191 Y C 1.039 177.040 175.900 0.169 0.000 0.976 191 Y CA -0.816 57.404 58.100 0.200 0.000 1.040 191 Y CB 2.001 40.614 38.460 0.255 0.000 1.228 191 Y HN 0.560 nan 8.280 nan 0.000 0.451 192 K N 1.224 121.779 120.400 0.259 0.000 2.147 192 K HA -0.053 4.280 4.320 0.021 0.000 0.205 192 K C 0.055 176.771 176.600 0.193 0.000 1.049 192 K CA 1.384 57.779 56.287 0.179 0.000 0.936 192 K CB 0.174 32.749 32.500 0.125 0.000 0.722 192 K HN 0.658 nan 8.250 nan 0.000 0.446 193 S N -1.588 114.254 115.700 0.237 0.000 2.579 193 S HA 0.566 5.049 4.470 0.021 0.000 0.272 193 S C -1.294 173.475 174.600 0.283 0.000 1.141 193 S CA -1.060 57.268 58.200 0.214 0.000 0.843 193 S CB 1.527 64.805 63.200 0.129 0.000 1.122 193 S HN 0.168 nan 8.310 nan 0.000 0.468 194 F N 1.209 121.191 119.950 0.052 0.000 2.639 194 F HA 0.719 5.260 4.527 0.022 0.000 0.326 194 F C -1.303 174.480 175.800 -0.028 0.000 1.150 194 F CA -0.295 57.703 58.000 -0.004 0.000 1.057 194 F CB 1.411 40.434 39.000 0.038 0.000 1.300 194 F HN 1.047 nan 8.300 nan 0.000 0.486 195 K N 5.840 125.793 120.400 -0.744 0.000 2.527 195 K HA 0.737 5.070 4.320 0.021 0.000 0.260 195 K C -2.094 174.056 176.600 -0.752 0.000 0.937 195 K CA -0.833 55.087 56.287 -0.612 0.000 0.826 195 K CB 2.437 34.796 32.500 -0.236 0.000 1.359 195 K HN 0.712 nan 8.250 nan 0.000 0.434 196 V N 0.783 120.413 119.914 -0.474 0.000 2.555 196 V HA 0.884 5.017 4.120 0.021 0.000 0.302 196 V C -0.108 176.063 176.094 0.129 0.000 1.038 196 V CA -0.363 61.844 62.300 -0.156 0.000 0.887 196 V CB 1.124 32.953 31.823 0.010 0.000 0.991 196 V HN 0.974 nan 8.190 nan 0.000 0.434 197 A N 3.909 126.812 122.820 0.139 0.000 2.267 197 A HA 0.589 4.922 4.320 0.021 0.000 0.271 197 A C 0.269 177.778 177.584 -0.126 0.000 1.131 197 A CA 0.198 52.291 52.037 0.094 0.000 0.818 197 A CB -0.005 19.037 19.000 0.069 0.000 1.118 197 A HN 1.260 nan 8.150 nan 0.000 0.501 198 D N -1.092 119.000 120.400 -0.514 0.000 2.414 198 D HA 0.052 4.705 4.640 0.021 0.000 0.251 198 D C 0.790 176.789 176.300 -0.502 0.000 1.252 198 D CA 0.113 53.691 54.000 -0.703 0.000 0.999 198 D CB 0.205 40.621 40.800 -0.640 0.000 1.093 198 D HN 0.663 nan 8.370 nan 0.000 0.515 199 E N -0.565 119.306 120.200 -0.549 0.000 2.153 199 E HA -0.214 4.149 4.350 0.021 0.000 0.194 199 E C 1.960 178.363 176.600 -0.328 0.000 0.988 199 E CA 1.092 57.072 56.400 -0.700 0.000 0.811 199 E CB -0.309 29.219 29.700 -0.287 0.000 0.746 199 E HN 0.542 nan 8.360 nan 0.000 0.466 200 A N 0.895 123.591 122.820 -0.207 0.000 1.986 200 A HA -0.201 4.132 4.320 0.021 0.000 0.220 200 A C 1.819 179.324 177.584 -0.132 0.000 1.171 200 A CA 1.497 53.453 52.037 -0.134 0.000 0.640 200 A CB -0.241 18.707 19.000 -0.086 0.000 0.811 200 A HN 0.314 nan 8.150 nan 0.000 0.451 201 E N -0.362 119.770 120.200 -0.114 0.000 2.499 201 E HA 0.105 4.468 4.350 0.021 0.000 0.207 201 E C -0.595 176.044 176.600 0.065 0.000 1.034 201 E CA -0.297 56.106 56.400 0.006 0.000 1.098 201 E CB -0.041 29.728 29.700 0.115 0.000 1.148 201 E HN 0.261 nan 8.360 nan 0.000 0.447 202 K N 0.170 120.505 120.400 -0.109 0.000 3.012 202 K HA -0.247 4.086 4.320 0.021 0.000 0.259 202 K C -0.768 176.061 176.600 0.382 0.000 0.989 202 K CA 0.922 57.258 56.287 0.083 0.000 0.728 202 K CB -2.520 29.939 32.500 -0.069 0.000 1.260 202 K HN 0.509 nan 8.250 nan 0.000 0.480 203 Y N -1.768 118.726 120.300 0.323 0.000 3.389 203 Y HA -0.282 4.281 4.550 0.022 0.000 0.213 203 Y C 0.894 177.069 175.900 0.459 0.000 1.272 203 Y CA 1.319 59.591 58.100 0.287 0.000 1.444 203 Y CB -1.897 36.663 38.460 0.167 0.000 1.445 203 Y HN 0.293 nan 8.280 nan 0.000 0.583 204 K N 0.880 121.568 120.400 0.480 0.000 2.489 204 K HA 0.225 4.558 4.320 0.021 0.000 0.278 204 K C 0.180 176.842 176.600 0.104 0.000 1.000 204 K CA -0.515 55.997 56.287 0.376 0.000 1.012 204 K CB 0.366 33.015 32.500 0.247 0.000 0.903 204 K HN 0.285 nan 8.250 nan 0.000 0.485 205 L N 5.548 126.697 121.223 -0.123 0.000 2.360 205 L HA 0.179 4.532 4.340 0.021 0.000 0.276 205 L C -1.169 175.505 176.870 -0.326 0.000 1.121 205 L CA 0.096 54.617 54.840 -0.531 0.000 0.845 205 L CB 1.198 42.679 42.059 -0.964 0.000 1.143 205 L HN 0.327 nan 8.230 nan 0.000 0.452 206 V N 7.022 126.726 119.914 -0.350 0.000 2.325 206 V HA 0.391 4.524 4.120 0.021 0.000 0.280 206 V C -0.420 175.554 176.094 -0.201 0.000 1.016 206 V CA -0.531 61.641 62.300 -0.214 0.000 0.818 206 V CB 1.092 32.826 31.823 -0.149 0.000 1.019 206 V HN 0.635 nan 8.190 nan 0.000 0.434 207 L N 4.483 125.633 121.223 -0.121 0.000 2.322 207 L HA 0.949 5.302 4.340 0.021 0.000 0.281 207 L C 0.650 177.557 176.870 0.061 0.000 1.014 207 L CA 0.393 55.214 54.840 -0.033 0.000 0.815 207 L CB 1.720 43.727 42.059 -0.086 0.000 1.247 207 L HN 0.609 nan 8.230 nan 0.000 0.421 208 G N 2.608 111.494 108.800 0.142 0.000 2.531 208 G HA2 0.588 4.561 3.960 0.021 0.000 0.281 208 G HA3 0.588 4.561 3.960 0.021 0.000 0.281 208 G C -0.701 174.359 174.900 0.268 0.000 1.382 208 G CA -0.375 44.827 45.100 0.170 0.000 1.045 208 G HN 0.980 nan 8.290 nan 0.000 0.533 209 A N -0.800 122.153 122.820 0.222 0.000 2.511 209 A HA 0.398 4.730 4.320 0.021 0.000 0.242 209 A C -0.074 177.688 177.584 0.296 0.000 1.069 209 A CA -0.371 51.807 52.037 0.235 0.000 0.763 209 A CB -0.224 18.858 19.000 0.138 0.000 1.001 209 A HN 0.707 nan 8.150 nan 0.000 0.498 210 F N 3.396 123.427 119.950 0.136 0.000 2.578 210 F HA 0.228 4.768 4.527 0.021 0.000 0.381 210 F C 0.966 176.700 175.800 -0.109 0.000 1.069 210 F CA 0.175 58.098 58.000 -0.128 0.000 1.231 210 F CB 0.730 39.675 39.000 -0.090 0.000 1.086 210 F HN 0.273 nan 8.300 nan 0.000 0.564 211 V N 5.189 124.615 119.914 -0.815 0.000 2.795 211 V HA 0.383 4.516 4.120 0.021 0.000 0.243 211 V C 1.149 176.737 176.094 -0.844 0.000 1.069 211 V CA 0.979 62.931 62.300 -0.580 0.000 1.089 211 V CB -0.358 31.292 31.823 -0.288 0.000 0.756 211 V HN 1.158 nan 8.190 nan 0.000 0.471 212 G N -1.549 106.338 108.800 -1.521 0.000 2.340 212 G HA2 0.526 4.499 3.960 0.021 0.000 0.282 212 G HA3 0.526 4.499 3.960 0.021 0.000 0.282 212 G C -0.271 174.189 174.900 -0.734 0.000 1.312 212 G CA -0.051 44.421 45.100 -1.046 0.000 0.942 212 G HN 1.366 nan 8.290 nan 0.000 0.495 213 G N -2.122 106.319 108.800 -0.598 0.000 2.465 213 G HA2 0.481 4.453 3.960 0.021 0.000 0.681 213 G HA3 0.481 4.453 3.960 0.021 0.000 0.681 213 G C 0.878 175.384 174.900 -0.657 0.000 1.340 213 G CA 0.739 45.118 45.100 -1.203 0.000 0.884 213 G HN 2.206 nan 8.290 nan 0.000 0.650 214 S N -0.308 114.956 115.700 -0.727 0.000 2.442 214 S HA 0.143 4.626 4.470 0.021 0.000 0.236 214 S C 2.456 176.934 174.600 -0.203 0.000 1.007 214 S CA 1.799 59.812 58.200 -0.312 0.000 0.965 214 S CB 0.025 63.099 63.200 -0.210 0.000 0.773 214 S HN 2.088 nan 8.310 nan 0.000 0.504 215 A N 1.534 124.191 122.820 -0.272 0.000 2.119 215 A HA 0.515 4.848 4.320 0.021 0.000 0.216 215 A C 1.534 179.220 177.584 0.170 0.000 1.152 215 A CA 0.685 52.643 52.037 -0.131 0.000 0.708 215 A CB -1.266 17.456 19.000 -0.464 0.000 0.805 215 A HN 1.471 nan 8.150 nan 0.000 0.460 216 G N -0.504 108.387 108.800 0.151 0.000 2.750 216 G HA2 -0.190 3.783 3.960 0.021 0.000 0.228 216 G HA3 -0.190 3.783 3.960 0.021 0.000 0.228 216 G C -0.394 174.579 174.900 0.121 0.000 1.367 216 G CA -0.034 45.167 45.100 0.169 0.000 0.871 216 G HN 0.837 nan 8.290 nan 0.000 0.560 217 N N 0.075 118.557 118.700 -0.363 0.000 2.546 217 N HA 0.585 5.338 4.740 0.021 0.000 0.238 217 N C 0.321 175.614 175.510 -0.362 0.000 0.984 217 N CA 0.123 52.808 53.050 -0.607 0.000 0.935 217 N CB 1.080 38.771 38.487 -1.328 0.000 1.122 217 N HN 0.487 nan 8.380 nan 0.000 0.510 218 S N 2.748 118.136 115.700 -0.519 0.000 2.749 218 S HA 0.213 4.695 4.470 0.021 0.000 0.246 218 S C 0.744 175.069 174.600 -0.458 0.000 1.023 218 S CA -0.307 57.427 58.200 -0.777 0.000 1.012 218 S CB 0.222 62.521 63.200 -1.502 0.000 0.942 218 S HN 0.505 nan 8.310 nan 0.000 0.531 219 L N 0.593 121.742 121.223 -0.124 0.000 2.717 219 L HA 0.313 4.666 4.340 0.021 0.000 0.239 219 L C 1.974 178.881 176.870 0.061 0.000 1.086 219 L CA 1.134 56.006 54.840 0.053 0.000 0.897 219 L CB -0.561 41.469 42.059 -0.049 0.000 1.214 219 L HN 0.105 nan 8.230 nan 0.000 0.508 220 T N -0.420 114.176 114.554 0.070 0.000 2.737 220 T HA -0.157 4.206 4.350 0.021 0.000 0.269 220 T C 1.623 176.336 174.700 0.023 0.000 1.040 220 T CA 1.484 63.626 62.100 0.071 0.000 1.142 220 T CB -0.644 68.290 68.868 0.110 0.000 0.861 220 T HN 0.523 nan 8.240 nan 0.000 0.456 221 G N 0.106 108.900 108.800 -0.010 0.000 2.535 221 G HA2 -0.200 3.773 3.960 0.021 0.000 0.218 221 G HA3 -0.200 3.773 3.960 0.021 0.000 0.218 221 G C 1.187 175.982 174.900 -0.175 0.000 1.122 221 G CA 0.449 45.491 45.100 -0.095 0.000 0.769 221 G HN 0.573 nan 8.290 nan 0.000 0.549 222 H N -0.703 118.390 119.070 0.038 0.000 2.622 222 H HA 0.088 4.657 4.556 0.022 0.000 0.269 222 H C 0.755 176.066 175.328 -0.029 0.000 0.977 222 H CA -0.310 55.776 56.048 0.064 0.000 1.179 222 H CB 0.254 30.096 29.762 0.132 0.000 1.458 222 H HN 0.292 nan 8.280 nan 0.000 0.531 223 N N 1.908 120.617 118.700 0.016 0.000 2.353 223 N HA -0.163 4.590 4.740 0.021 0.000 0.248 223 N C 0.592 176.064 175.510 -0.062 0.000 1.240 223 N CA 0.620 53.636 53.050 -0.056 0.000 0.862 223 N CB 0.194 38.659 38.487 -0.037 0.000 1.086 223 N HN 0.138 nan 8.380 nan 0.000 0.453 224 N N 0.595 119.232 118.700 -0.104 0.000 2.800 224 N HA -0.235 4.517 4.740 0.021 0.000 0.250 224 N C -1.556 173.846 175.510 -0.180 0.000 1.078 224 N CA 0.773 53.747 53.050 -0.128 0.000 0.804 224 N CB -1.371 37.053 38.487 -0.104 0.000 1.135 224 N HN 0.626 nan 8.380 nan 0.000 0.565 225 N N 0.018 118.669 118.700 -0.082 0.000 2.443 225 N HA 0.281 5.034 4.740 0.021 0.000 0.295 225 N C -0.096 175.501 175.510 0.145 0.000 1.076 225 N CA -0.260 52.773 53.050 -0.028 0.000 0.919 225 N CB 0.419 39.011 38.487 0.176 0.000 1.176 225 N HN 0.068 nan 8.380 nan 0.000 0.487 226 F N 0.723 120.859 119.950 0.310 0.000 2.490 226 F HA 0.134 4.673 4.527 0.021 0.000 0.336 226 F C 1.068 177.158 175.800 0.482 0.000 1.178 226 F CA -0.514 57.717 58.000 0.385 0.000 1.301 226 F CB 0.463 39.627 39.000 0.272 0.000 1.175 226 F HN 0.352 nan 8.300 nan 0.000 0.593 227 F N 0.978 121.272 119.950 0.574 0.000 2.399 227 F HA 0.355 4.894 4.527 0.021 0.000 0.342 227 F C 0.031 176.068 175.800 0.395 0.000 1.106 227 F CA 0.023 58.134 58.000 0.185 0.000 1.196 227 F CB 0.634 39.637 39.000 0.004 0.000 1.163 227 F HN 0.236 nan 8.300 nan 0.000 0.547 228 S N 2.477 118.061 115.700 -0.193 0.000 2.549 228 S HA 0.673 5.156 4.470 0.021 0.000 0.280 228 S C -0.768 173.798 174.600 -0.057 0.000 1.109 228 S CA -0.706 57.568 58.200 0.123 0.000 0.905 228 S CB 2.071 65.409 63.200 0.230 0.000 1.081 228 S HN 0.665 nan 8.310 nan 0.000 0.477 229 T N 1.576 116.256 114.554 0.211 0.000 2.887 229 T HA 0.321 4.683 4.350 0.021 0.000 0.292 229 T C 1.321 176.094 174.700 0.121 0.000 1.087 229 T CA -1.052 61.132 62.100 0.139 0.000 1.009 229 T CB 1.499 70.548 68.868 0.302 0.000 1.203 229 T HN 0.682 nan 8.240 nan 0.000 0.518 230 K N 1.013 121.436 120.400 0.039 0.000 2.127 230 K HA -0.192 4.141 4.320 0.021 0.000 0.208 230 K C 0.968 177.579 176.600 0.018 0.000 1.047 230 K CA 2.279 58.569 56.287 0.005 0.000 0.927 230 K CB -0.244 32.141 32.500 -0.192 0.000 0.716 230 K HN 0.626 nan 8.250 nan 0.000 0.450 231 D N -0.075 120.346 120.400 0.035 0.000 2.349 231 D HA -0.054 4.599 4.640 0.021 0.000 0.214 231 D C 0.015 176.323 176.300 0.012 0.000 1.063 231 D CA 0.111 54.128 54.000 0.028 0.000 0.847 231 D CB 0.230 41.051 40.800 0.035 0.000 0.933 231 D HN 0.376 nan 8.370 nan 0.000 0.513 232 Q N 0.770 120.594 119.800 0.039 0.000 2.350 232 Q HA 0.151 4.504 4.340 0.021 0.000 0.255 232 Q C -1.895 174.099 176.000 -0.010 0.000 0.951 232 Q CA -0.570 55.188 55.803 -0.076 0.000 0.751 232 Q CB 1.375 29.903 28.738 -0.349 0.000 1.296 232 Q HN -0.107 nan 8.270 nan 0.000 0.453 233 D N 2.943 123.331 120.400 -0.020 0.000 2.396 233 D HA 0.181 4.833 4.640 0.021 0.000 0.225 233 D C -0.336 175.990 176.300 0.044 0.000 1.121 233 D CA -0.092 53.931 54.000 0.039 0.000 0.853 233 D CB 0.746 41.563 40.800 0.027 0.000 1.043 233 D HN 0.498 nan 8.370 nan 0.000 0.500 234 N N 2.982 121.757 118.700 0.126 0.000 2.235 234 N HA 0.053 4.806 4.740 0.021 0.000 0.231 234 N C -0.229 175.486 175.510 0.341 0.000 1.177 234 N CA -0.302 52.868 53.050 0.200 0.000 0.874 234 N CB 0.551 39.159 38.487 0.202 0.000 1.097 234 N HN 0.551 nan 8.380 nan 0.000 0.518 235 D N -0.422 120.134 120.400 0.261 0.000 2.398 235 D HA 0.050 4.703 4.640 0.021 0.000 0.264 235 D C 1.200 177.624 176.300 0.206 0.000 1.263 235 D CA -0.501 53.660 54.000 0.267 0.000 1.037 235 D CB 0.582 41.543 40.800 0.268 0.000 1.101 235 D HN -0.101 nan 8.370 nan 0.000 0.551 236 V N -3.396 116.620 119.914 0.170 0.000 2.982 236 V HA 0.356 4.489 4.120 0.021 0.000 0.368 236 V C 0.134 176.284 176.094 0.094 0.000 1.350 236 V CA -0.425 61.945 62.300 0.118 0.000 1.251 236 V CB -0.698 31.177 31.823 0.086 0.000 1.284 236 V HN 0.479 nan 8.190 nan 0.000 0.533 237 S N -0.307 115.452 115.700 0.098 0.000 2.532 237 S HA 0.521 5.003 4.470 0.021 0.000 0.301 237 S C 1.103 175.736 174.600 0.056 0.000 1.083 237 S CA 0.121 58.366 58.200 0.074 0.000 1.025 237 S CB 2.175 65.426 63.200 0.084 0.000 1.056 237 S HN 0.415 nan 8.310 nan 0.000 0.494 238 S N 2.069 117.792 115.700 0.039 0.000 2.474 238 S HA -0.003 4.480 4.470 0.021 0.000 0.235 238 S C 1.006 175.616 174.600 0.017 0.000 0.997 238 S CA 0.815 59.031 58.200 0.026 0.000 0.949 238 S CB -0.267 62.943 63.200 0.017 0.000 0.766 238 S HN 0.846 nan 8.310 nan 0.000 0.517 239 S N 1.088 116.799 115.700 0.017 0.000 2.738 239 S HA 0.353 4.836 4.470 0.021 0.000 0.284 239 S C -0.388 174.213 174.600 0.001 0.000 1.146 239 S CA -0.959 57.240 58.200 -0.001 0.000 0.997 239 S CB 0.676 63.867 63.200 -0.016 0.000 1.081 239 S HN 0.326 nan 8.310 nan 0.000 0.553 240 N N -0.691 117.994 118.700 -0.025 0.000 2.699 240 N HA 0.266 5.019 4.740 0.021 0.000 0.232 240 N C 0.469 175.930 175.510 -0.082 0.000 1.027 240 N CA -0.638 52.396 53.050 -0.028 0.000 0.920 240 N CB 0.084 38.560 38.487 -0.019 0.000 1.148 240 N HN 0.588 nan 8.380 nan 0.000 0.509 241 c N 2.057 120.594 118.600 -0.104 0.000 2.413 241 c HA -0.143 4.440 4.570 0.021 0.000 0.276 241 c C 2.705 176.498 174.090 -0.495 0.000 1.248 241 c CA 1.134 57.312 56.329 -0.251 0.000 1.742 241 c CB -1.250 41.050 42.510 -0.350 0.000 2.017 241 c HN 0.897 nan 8.230 nan 0.000 0.481 242 A N 0.490 123.066 122.820 -0.406 0.000 1.933 242 A HA -0.204 4.128 4.320 0.021 0.000 0.218 242 A C 2.020 179.663 177.584 0.097 0.000 1.175 242 A CA 1.722 53.701 52.037 -0.097 0.000 0.628 242 A CB -0.497 18.600 19.000 0.162 0.000 0.814 242 A HN 0.734 nan 8.150 nan 0.000 0.444 243 E N -0.609 119.618 120.200 0.045 0.000 2.107 243 E HA -0.143 4.219 4.350 0.021 0.000 0.191 243 E C 1.999 178.539 176.600 -0.100 0.000 0.982 243 E CA 0.976 57.422 56.400 0.076 0.000 0.809 243 E CB -0.111 29.616 29.700 0.045 0.000 0.756 243 E HN 0.599 nan 8.360 nan 0.000 0.459 244 K N -0.510 119.739 120.400 -0.253 0.000 2.089 244 K HA -0.189 4.144 4.320 0.021 0.000 0.210 244 K C 0.667 176.929 176.600 -0.563 0.000 1.048 244 K CA 1.693 57.611 56.287 -0.615 0.000 0.926 244 K CB 0.072 31.909 32.500 -1.105 0.000 0.714 244 K HN 0.076 nan 8.250 nan 0.000 0.448 245 F N -1.854 118.048 119.950 -0.080 0.000 3.020 245 F HA 0.156 4.695 4.527 0.020 0.000 0.392 245 F C -0.557 175.217 175.800 -0.043 0.000 1.018 245 F CA -0.438 57.542 58.000 -0.034 0.000 1.045 245 F CB 0.727 39.733 39.000 0.011 0.000 1.261 245 F HN -0.130 nan 8.300 nan 0.000 0.549 246 Q N 0.663 120.477 119.800 0.025 0.000 2.464 246 Q HA -0.131 4.222 4.340 0.021 0.000 0.304 246 Q C 0.293 176.354 176.000 0.102 0.000 1.401 246 Q CA 1.119 56.806 55.803 -0.193 0.000 0.806 246 Q CB -1.766 26.761 28.738 -0.351 0.000 1.134 246 Q HN 0.650 nan 8.270 nan 0.000 0.411 247 G N -1.338 107.672 108.800 0.350 0.000 2.871 247 G HA2 0.884 4.857 3.960 0.021 0.000 0.282 247 G HA3 0.884 4.857 3.960 0.021 0.000 0.282 247 G C -1.719 173.376 174.900 0.325 0.000 1.212 247 G CA 0.069 45.387 45.100 0.363 0.000 0.812 247 G HN 0.687 nan 8.290 nan 0.000 0.547 248 A N -1.053 121.796 122.820 0.048 0.000 2.465 248 A HA 0.734 5.067 4.320 0.021 0.000 0.292 248 A C -1.534 175.601 177.584 -0.747 0.000 1.041 248 A CA -0.317 51.461 52.037 -0.431 0.000 0.718 248 A CB 0.890 19.273 19.000 -1.028 0.000 1.266 248 A HN 1.201 nan 8.150 nan 0.000 0.403 249 W N 2.433 122.704 121.300 -1.716 0.000 2.929 249 W HA 0.297 4.971 4.660 0.023 0.000 0.363 249 W C -1.277 174.402 176.519 -1.400 0.000 1.168 249 W CA -0.753 55.614 57.345 -1.631 0.000 1.163 249 W CB 0.787 29.324 29.460 -1.538 0.000 1.455 249 W HN 0.755 nan 8.180 nan 0.000 0.568 250 W N 3.920 124.788 121.300 -0.721 0.000 1.435 250 W HA 0.131 4.804 4.660 0.021 0.000 0.471 250 W C -0.480 176.123 176.519 0.141 0.000 0.590 250 W CA -0.180 57.038 57.345 -0.211 0.000 2.419 250 W CB -1.296 28.071 29.460 -0.154 0.000 1.251 250 W HN 0.075 nan 8.180 nan 0.000 0.338 251 Y N 0.778 121.296 120.300 0.363 0.000 2.597 251 Y HA 0.068 4.630 4.550 0.021 0.000 0.336 251 Y C 1.214 177.322 175.900 0.346 0.000 1.216 251 Y CA 0.457 58.824 58.100 0.445 0.000 1.463 251 Y CB 0.608 39.245 38.460 0.294 0.000 1.303 251 Y HN 0.214 nan 8.280 nan 0.000 0.576 252 A N 1.632 124.729 122.820 0.461 0.000 2.759 252 A HA 0.228 4.561 4.320 0.021 0.000 0.214 252 A C -0.206 177.492 177.584 0.190 0.000 2.342 252 A CA 0.622 52.793 52.037 0.224 0.000 1.364 252 A CB 0.133 19.164 19.000 0.052 0.000 1.221 252 A HN 0.622 nan 8.150 nan 0.000 0.468 253 D N -1.831 118.645 120.400 0.127 0.000 2.846 253 D HA 0.375 5.028 4.640 0.021 0.000 0.279 253 D C -0.160 176.181 176.300 0.067 0.000 1.222 253 D CA -0.238 53.825 54.000 0.106 0.000 0.769 253 D CB 0.399 41.242 40.800 0.072 0.000 1.299 253 D HN 0.169 nan 8.370 nan 0.000 0.537 254 c N 0.440 119.076 118.600 0.059 0.000 2.341 254 c HA 0.379 4.961 4.570 0.021 0.000 0.372 254 c C 0.311 174.612 174.090 0.351 0.000 1.430 254 c CA 0.236 56.675 56.329 0.183 0.000 2.316 254 c CB -0.410 42.218 42.510 0.197 0.000 2.416 254 c HN 0.747 nan 8.230 nan 0.000 0.583 255 H N -2.517 116.631 119.070 0.130 0.000 3.042 255 H HA 0.648 5.217 4.556 0.021 0.000 0.346 255 H C -0.270 175.193 175.328 0.225 0.000 1.294 255 H CA 0.033 56.262 56.048 0.303 0.000 1.141 255 H CB 0.883 30.893 29.762 0.412 0.000 1.872 255 H HN -0.087 nan 8.280 nan 0.000 0.541 256 A N 1.285 124.415 122.820 0.517 0.000 2.229 256 A HA 0.406 4.738 4.320 0.021 0.000 0.211 256 A C 0.161 177.823 177.584 0.129 0.000 1.193 256 A CA 0.679 52.863 52.037 0.245 0.000 0.879 256 A CB -0.167 18.837 19.000 0.006 0.000 0.911 256 A HN 0.985 nan 8.150 nan 0.000 0.492 257 S N -0.803 115.028 115.700 0.219 0.000 2.570 257 S HA 0.649 5.132 4.470 0.021 0.000 0.286 257 S C -0.888 173.159 174.600 -0.922 0.000 1.099 257 S CA -0.654 57.390 58.200 -0.260 0.000 0.913 257 S CB 1.554 64.600 63.200 -0.257 0.000 1.085 257 S HN 0.096 nan 8.310 nan 0.000 0.480 258 N N 0.912 118.983 118.700 -1.049 0.000 2.639 258 N HA 0.282 5.035 4.740 0.021 0.000 0.265 258 N C -0.055 174.922 175.510 -0.889 0.000 1.689 258 N CA -0.189 52.084 53.050 -1.296 0.000 0.813 258 N CB -0.160 37.694 38.487 -1.056 0.000 1.353 258 N HN 0.675 nan 8.380 nan 0.000 0.510 259 L N -0.653 119.900 121.223 -1.117 0.000 2.465 259 L HA 0.129 4.482 4.340 0.021 0.000 0.224 259 L C 0.681 177.436 176.870 -0.191 0.000 1.145 259 L CA 0.539 55.140 54.840 -0.398 0.000 0.834 259 L CB -0.046 41.964 42.059 -0.081 0.000 0.944 259 L HN 0.254 nan 8.230 nan 0.000 0.451 260 N N 0.455 119.058 118.700 -0.162 0.000 2.276 260 N HA 0.102 4.855 4.740 0.021 0.000 0.212 260 N C 0.781 176.356 175.510 0.108 0.000 1.127 260 N CA 0.152 53.263 53.050 0.103 0.000 0.834 260 N CB 0.477 39.185 38.487 0.369 0.000 1.014 260 N HN 0.189 nan 8.380 nan 0.000 0.491 261 G N -0.067 108.708 108.800 -0.043 0.000 2.535 261 G HA2 0.424 4.396 3.960 0.021 0.000 0.282 261 G HA3 0.424 4.396 3.960 0.021 0.000 0.282 261 G C 0.075 174.992 174.900 0.028 0.000 1.350 261 G CA -0.593 44.508 45.100 0.002 0.000 1.039 261 G HN 0.153 nan 8.290 nan 0.000 0.509 262 L N -0.435 120.783 121.223 -0.008 0.000 2.453 262 L HA 0.077 4.430 4.340 0.021 0.000 0.272 262 L C -0.178 176.691 176.870 -0.002 0.000 1.182 262 L CA -0.389 54.454 54.840 0.006 0.000 0.858 262 L CB 0.533 42.555 42.059 -0.062 0.000 1.120 262 L HN 0.481 nan 8.230 nan 0.000 0.474 263 Y N 3.924 124.208 120.300 -0.027 0.000 2.573 263 Y HA 0.134 4.693 4.550 0.015 0.000 0.346 263 Y C 0.891 176.769 175.900 -0.038 0.000 1.198 263 Y CA 0.105 58.198 58.100 -0.011 0.000 1.627 263 Y CB 0.015 38.496 38.460 0.034 0.000 1.457 263 Y HN 0.512 nan 8.280 nan 0.000 0.483 264 L N 4.883 125.972 121.223 -0.223 0.000 2.592 264 L HA 0.080 4.433 4.340 0.021 0.000 0.227 264 L C 0.408 177.129 176.870 -0.247 0.000 1.127 264 L CA -0.020 54.687 54.840 -0.221 0.000 0.884 264 L CB -0.193 41.624 42.059 -0.403 0.000 1.065 264 L HN 0.717 nan 8.230 nan 0.000 0.457 265 M N 0.932 120.313 119.600 -0.365 0.000 3.655 265 M HA -0.208 4.285 4.480 0.021 0.000 0.163 265 M C 0.855 176.673 176.300 -0.804 0.000 1.450 265 M CA 0.756 55.679 55.300 -0.628 0.000 0.973 265 M CB -2.014 30.314 32.600 -0.452 0.000 1.310 265 M HN 0.512 nan 8.290 nan 0.000 0.488 266 G N 1.254 109.577 108.800 -0.795 0.000 2.498 266 G HA2 -0.201 3.772 3.960 0.021 0.000 0.251 266 G HA3 -0.201 3.772 3.960 0.021 0.000 0.251 266 G C -2.900 171.553 174.900 -0.745 0.000 1.170 266 G CA -0.278 44.209 45.100 -1.021 0.000 0.944 266 G HN 0.495 nan 8.290 nan 0.000 0.567 267 P HA 0.390 nan 4.420 nan 0.000 0.271 267 P C -0.637 176.618 177.300 -0.076 0.000 1.216 267 P CA 0.803 63.815 63.100 -0.146 0.000 0.771 267 P CB 0.566 32.260 31.700 -0.010 0.000 0.864 268 H N -1.677 117.349 119.070 -0.074 0.000 2.895 268 H HA 0.436 5.003 4.556 0.019 0.000 0.373 268 H C 0.334 175.669 175.328 0.013 0.000 1.174 268 H CA -0.857 55.163 56.048 -0.047 0.000 1.144 268 H CB 1.157 30.882 29.762 -0.063 0.000 1.793 268 H HN 0.258 nan 8.280 nan 0.000 0.551 269 E N 1.039 121.308 120.200 0.114 0.000 2.230 269 E HA 0.007 4.369 4.350 0.021 0.000 0.192 269 E C 0.139 176.826 176.600 0.145 0.000 0.987 269 E CA 0.637 57.086 56.400 0.083 0.000 0.841 269 E CB 0.309 30.042 29.700 0.056 0.000 0.783 269 E HN 0.696 nan 8.360 nan 0.000 0.481 270 S N 0.207 116.046 115.700 0.230 0.000 2.576 270 S HA 0.028 4.511 4.470 0.021 0.000 0.276 270 S C -0.407 174.414 174.600 0.369 0.000 1.339 270 S CA -0.681 57.669 58.200 0.250 0.000 1.039 270 S CB 0.445 63.751 63.200 0.177 0.000 0.902 270 S HN 0.206 nan 8.310 nan 0.000 0.516 271 Y N 2.393 122.806 120.300 0.190 0.000 2.350 271 Y HA 0.430 4.992 4.550 0.021 0.000 0.340 271 Y C 0.875 176.964 175.900 0.315 0.000 1.006 271 Y CA 0.221 58.439 58.100 0.196 0.000 1.166 271 Y CB 0.119 38.646 38.460 0.111 0.000 1.168 271 Y HN 1.248 nan 8.280 nan 0.000 0.502 272 A N 4.194 126.925 122.820 -0.149 0.000 2.861 272 A HA -0.336 3.997 4.320 0.021 0.000 0.261 272 A C 0.678 178.384 177.584 0.203 0.000 1.351 272 A CA 1.406 53.336 52.037 -0.180 0.000 0.904 272 A CB -2.441 15.884 19.000 -1.125 0.000 1.076 272 A HN 0.946 nan 8.150 nan 0.000 0.729 273 N N -0.066 118.779 118.700 0.241 0.000 2.214 273 N HA 0.379 5.132 4.740 0.021 0.000 0.214 273 N C 0.573 176.050 175.510 -0.056 0.000 1.132 273 N CA 0.900 54.041 53.050 0.151 0.000 0.856 273 N CB -0.248 38.310 38.487 0.118 0.000 1.020 273 N HN 0.840 nan 8.380 nan 0.000 0.509 274 G N 0.147 108.878 108.800 -0.114 0.000 2.795 274 G HA2 0.543 4.516 3.960 0.021 0.000 0.267 274 G HA3 0.543 4.516 3.960 0.021 0.000 0.267 274 G C -0.331 174.522 174.900 -0.079 0.000 1.362 274 G CA -0.943 44.027 45.100 -0.218 0.000 1.048 274 G HN 0.189 nan 8.290 nan 0.000 0.547 275 I N 2.263 122.792 120.570 -0.068 0.000 2.352 275 I HA 0.072 4.255 4.170 0.021 0.000 0.303 275 I C -0.410 175.796 176.117 0.148 0.000 1.194 275 I CA -0.201 61.088 61.300 -0.018 0.000 1.518 275 I CB -0.747 37.238 38.000 -0.025 0.000 1.489 275 I HN 0.103 nan 8.210 nan 0.000 0.702 276 N N 5.451 124.202 118.700 0.085 0.000 2.399 276 N HA 0.288 5.041 4.740 0.021 0.000 0.295 276 N C -1.220 174.412 175.510 0.203 0.000 1.048 276 N CA -0.436 52.729 53.050 0.193 0.000 0.886 276 N CB 2.412 40.993 38.487 0.156 0.000 1.185 276 N HN 0.534 nan 8.380 nan 0.000 0.487 277 W N 2.691 124.052 121.300 0.102 0.000 2.466 277 W HA 0.103 4.776 4.660 0.021 0.000 0.303 277 W C 0.626 177.123 176.519 -0.038 0.000 0.999 277 W CA -0.642 56.708 57.345 0.008 0.000 1.437 277 W CB 0.995 30.434 29.460 -0.035 0.000 1.274 277 W HN 0.626 nan 8.180 nan 0.000 0.417 278 S N 2.660 118.165 115.700 -0.325 0.000 2.423 278 S HA -0.153 4.330 4.470 0.021 0.000 0.231 278 S C 1.788 176.225 174.600 -0.271 0.000 1.014 278 S CA 1.217 59.130 58.200 -0.477 0.000 0.965 278 S CB 0.006 62.548 63.200 -1.096 0.000 0.785 278 S HN 0.478 nan 8.310 nan 0.000 0.495 279 A N 0.877 123.557 122.820 -0.234 0.000 2.168 279 A HA 0.562 4.895 4.320 0.021 0.000 0.215 279 A C 2.065 179.684 177.584 0.059 0.000 1.152 279 A CA 1.186 53.168 52.037 -0.093 0.000 0.716 279 A CB -0.766 18.162 19.000 -0.120 0.000 0.794 279 A HN 0.800 nan 8.150 nan 0.000 0.465 280 A N -0.973 121.958 122.820 0.185 0.000 2.164 280 A HA 0.323 4.656 4.320 0.021 0.000 0.218 280 A C 1.609 179.242 177.584 0.081 0.000 2.050 280 A CA 0.365 52.509 52.037 0.178 0.000 0.910 280 A CB 0.087 19.268 19.000 0.302 0.000 1.391 280 A HN 0.099 nan 8.150 nan 0.000 0.614 281 K N 0.214 120.687 120.400 0.122 0.000 2.374 281 K HA 0.325 4.658 4.320 0.021 0.000 0.196 281 K C 0.806 177.389 176.600 -0.028 0.000 1.023 281 K CA 0.728 56.974 56.287 -0.067 0.000 1.103 281 K CB 0.154 32.456 32.500 -0.329 0.000 0.848 281 K HN 0.885 nan 8.250 nan 0.000 0.528 282 G N 0.843 109.625 108.800 -0.031 0.000 2.681 282 G HA2 -0.305 3.668 3.960 0.021 0.000 0.220 282 G HA3 -0.305 3.668 3.960 0.021 0.000 0.220 282 G C -0.001 174.822 174.900 -0.128 0.000 1.353 282 G CA -0.357 44.672 45.100 -0.118 0.000 0.872 282 G HN 0.165 nan 8.290 nan 0.000 0.557 283 Y N 0.665 120.971 120.300 0.011 0.000 2.466 283 Y HA 0.355 4.918 4.550 0.021 0.000 0.272 283 Y C 2.181 178.028 175.900 -0.088 0.000 1.169 283 Y CA 1.165 59.226 58.100 -0.065 0.000 1.285 283 Y CB 0.542 38.870 38.460 -0.221 0.000 1.078 283 Y HN 0.369 nan 8.280 nan 0.000 0.523 284 K N -0.712 119.678 120.400 -0.016 0.000 2.676 284 K HA 0.147 4.480 4.320 0.021 0.000 0.205 284 K C -1.287 175.027 176.600 -0.478 0.000 1.084 284 K CA -0.131 55.905 56.287 -0.418 0.000 1.057 284 K CB 0.630 33.022 32.500 -0.180 0.000 0.791 284 K HN 0.010 nan 8.250 nan 0.000 0.484 285 Y N 0.370 120.511 120.300 -0.265 0.000 2.354 285 Y HA 0.289 4.851 4.550 0.019 0.000 0.330 285 Y C -1.067 174.846 175.900 0.021 0.000 1.011 285 Y CA -0.816 57.207 58.100 -0.128 0.000 1.099 285 Y CB 1.939 40.289 38.460 -0.184 0.000 1.179 285 Y HN -0.141 nan 8.280 nan 0.000 0.442 286 S N 5.818 121.366 115.700 -0.254 0.000 2.433 286 S HA 0.454 4.936 4.470 0.021 0.000 0.310 286 S C -1.085 173.389 174.600 -0.210 0.000 1.097 286 S CA -0.329 57.794 58.200 -0.128 0.000 1.103 286 S CB 0.120 63.213 63.200 -0.178 0.000 0.992 286 S HN 0.580 nan 8.310 nan 0.000 0.469 287 Y N 3.288 123.586 120.300 -0.004 0.000 2.457 287 Y HA 0.155 4.719 4.550 0.023 0.000 0.341 287 Y C 1.704 177.490 175.900 -0.190 0.000 1.240 287 Y CA 0.300 58.413 58.100 0.022 0.000 1.437 287 Y CB 0.640 39.107 38.460 0.013 0.000 1.328 287 Y HN 0.724 nan 8.280 nan 0.000 0.588 288 K N 0.563 120.799 120.400 -0.273 0.000 2.062 288 K HA 0.053 4.386 4.320 0.021 0.000 0.205 288 K C -0.562 175.982 176.600 -0.094 0.000 1.051 288 K CA 1.025 56.929 56.287 -0.638 0.000 0.941 288 K CB 0.154 31.965 32.500 -1.147 0.000 0.719 288 K HN 0.418 nan 8.250 nan 0.000 0.440 289 V N 1.257 121.145 119.914 -0.042 0.000 2.709 289 V HA 0.276 4.409 4.120 0.021 0.000 0.308 289 V C -1.089 174.973 176.094 -0.053 0.000 1.062 289 V CA -0.882 61.409 62.300 -0.014 0.000 0.901 289 V CB 1.743 33.542 31.823 -0.041 0.000 1.003 289 V HN 0.361 nan 8.190 nan 0.000 0.425 290 S N 2.869 118.519 115.700 -0.083 0.000 2.547 290 S HA 0.822 5.305 4.470 0.021 0.000 0.281 290 S C -1.128 173.365 174.600 -0.178 0.000 1.118 290 S CA -0.817 57.288 58.200 -0.159 0.000 0.947 290 S CB 2.344 65.456 63.200 -0.147 0.000 1.053 290 S HN 0.711 nan 8.310 nan 0.000 0.482 291 E N 1.583 121.647 120.200 -0.227 0.000 2.314 291 E HA 0.515 4.878 4.350 0.021 0.000 0.272 291 E C -1.288 175.099 176.600 -0.355 0.000 0.884 291 E CA -0.620 55.610 56.400 -0.284 0.000 0.753 291 E CB 2.274 31.819 29.700 -0.259 0.000 1.213 291 E HN 0.684 nan 8.360 nan 0.000 0.432 292 M N 3.198 122.488 119.600 -0.516 0.000 2.321 292 M HA 0.440 4.933 4.480 0.021 0.000 0.315 292 M C -0.855 174.909 176.300 -0.894 0.000 1.052 292 M CA -0.677 54.178 55.300 -0.741 0.000 0.936 292 M CB 1.779 33.786 32.600 -0.988 0.000 1.639 292 M HN 0.334 nan 8.290 nan 0.000 0.433 293 K N 1.526 121.625 120.400 -0.501 0.000 2.551 293 K HA 0.834 5.167 4.320 0.021 0.000 0.269 293 K C -1.451 175.256 176.600 0.177 0.000 0.949 293 K CA -0.985 55.214 56.287 -0.146 0.000 0.849 293 K CB 2.304 34.713 32.500 -0.152 0.000 1.411 293 K HN 0.547 nan 8.250 nan 0.000 0.432 294 V N -1.624 118.525 119.914 0.392 0.000 2.914 294 V HA 0.792 4.925 4.120 0.021 0.000 0.314 294 V C -0.906 175.387 176.094 0.332 0.000 1.084 294 V CA -0.947 61.610 62.300 0.427 0.000 0.963 294 V CB 1.859 33.875 31.823 0.321 0.000 1.025 294 V HN 1.005 nan 8.190 nan 0.000 0.432 295 R N 2.575 123.145 120.500 0.117 0.000 2.604 295 R HA 0.583 4.935 4.340 0.021 0.000 0.270 295 R C -3.166 173.050 176.300 -0.140 0.000 1.052 295 R CA -1.808 54.148 56.100 -0.240 0.000 0.902 295 R CB 2.918 32.633 30.300 -0.974 0.000 1.233 295 R HN 0.604 nan 8.270 nan 0.000 0.455 296 P HA -0.005 nan 4.420 nan 0.000 0.264 296 P C -0.795 176.450 177.300 -0.090 0.000 1.183 296 P CA 0.291 63.343 63.100 -0.080 0.000 0.763 296 P CB 0.842 32.491 31.700 -0.085 0.000 0.807 297 A N 0.000 122.799 122.820 -0.034 0.000 2.254 297 A HA 0.000 4.333 4.320 0.021 0.000 0.244 297 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 297 A CB 0.000 19.012 19.000 0.021 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486