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 1nfd_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVYLVESGGD LVQPGSSLKV ScAASGFTFS DFWMYWVRQA PGKGLEWVGR DATA SEQUENCE IPNNYATEYA DSVRGRFTIS RDDSRNSIYL QLRVDDTAIY YcTRAGRFDF DATA SEQUENCE DYWGQGTMVT VSSATTTAPS VYPLAPACDS TTSTTDTVTL GcLVKGYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPSVLHS XXGLYSLSSS VTVPSSXTWP DATA SEQUENCE XKQPITXcNV AHPASSTKVD KKXXIEPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.788 176.600 0.313 0.000 1.382 1 E CA 0.000 56.545 56.400 0.241 0.000 0.976 1 E CB 0.000 29.773 29.700 0.122 0.000 0.812 2 V N 1.885 121.874 119.914 0.125 0.000 2.673 2 V HA 0.067 4.187 4.120 -0.000 0.000 0.303 2 V C -0.387 175.839 176.094 0.220 0.000 1.046 2 V CA 0.667 62.949 62.300 -0.030 0.000 1.126 2 V CB -0.389 30.855 31.823 -0.966 0.000 0.934 2 V HN 0.140 nan 8.190 nan 0.000 0.487 3 Y N 4.060 124.386 120.300 0.043 0.000 2.492 3 Y HA 0.661 5.211 4.550 -0.000 0.000 0.346 3 Y C -0.212 175.764 175.900 0.128 0.000 0.997 3 Y CA -1.072 57.083 58.100 0.091 0.000 1.025 3 Y CB 2.043 40.548 38.460 0.075 0.000 1.263 3 Y HN 0.395 nan 8.280 nan 0.000 0.454 4 L N 4.447 125.776 121.223 0.176 0.000 2.485 4 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 4 L C -1.369 175.574 176.870 0.121 0.000 0.998 4 L CA -0.661 54.266 54.840 0.144 0.000 0.883 4 L CB 1.211 43.328 42.059 0.097 0.000 1.196 4 L HN 0.312 nan 8.230 nan 0.000 0.443 5 V N 1.760 121.749 119.914 0.125 0.000 2.394 5 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 5 V C 0.002 176.153 176.094 0.094 0.000 1.031 5 V CA -0.725 61.644 62.300 0.115 0.000 0.881 5 V CB 1.695 33.593 31.823 0.125 0.000 0.982 5 V HN 0.567 nan 8.190 nan 0.000 0.451 6 E N 2.597 122.868 120.200 0.118 0.000 2.242 6 E HA 0.752 5.102 4.350 -0.000 0.000 0.275 6 E C -0.554 176.127 176.600 0.135 0.000 1.002 6 E CA -0.246 56.257 56.400 0.171 0.000 0.841 6 E CB 1.620 31.457 29.700 0.228 0.000 1.109 6 E HN 0.846 nan 8.360 nan 0.000 0.394 7 S N 0.212 115.995 115.700 0.137 0.000 2.563 7 S HA 0.674 5.143 4.470 -0.000 0.000 0.279 7 S C 0.286 174.923 174.600 0.062 0.000 1.155 7 S CA -0.522 57.728 58.200 0.083 0.000 0.928 7 S CB 1.485 64.721 63.200 0.060 0.000 1.107 7 S HN 0.790 nan 8.310 nan 0.000 0.462 8 G N 1.023 109.844 108.800 0.036 0.000 2.935 8 G HA2 0.202 4.162 3.960 -0.000 0.000 0.213 8 G HA3 0.202 4.162 3.960 -0.000 0.000 0.213 8 G C 0.566 175.454 174.900 -0.021 0.000 0.984 8 G CA 0.058 45.160 45.100 0.003 0.000 0.790 8 G HN 1.356 nan 8.290 nan 0.000 0.538 9 G N -0.054 108.745 108.800 -0.002 0.000 2.771 9 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 9 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 9 G C -0.194 174.710 174.900 0.005 0.000 1.233 9 G CA 1.285 46.385 45.100 -0.001 0.000 0.858 9 G HN 0.953 nan 8.290 nan 0.000 0.591 10 D N -1.151 119.257 120.400 0.014 0.000 2.993 10 D HA 0.082 4.722 4.640 -0.000 0.000 0.284 10 D C -1.456 174.870 176.300 0.044 0.000 1.172 10 D CA -0.690 53.326 54.000 0.027 0.000 0.729 10 D CB 0.703 41.509 40.800 0.010 0.000 1.270 10 D HN 0.680 nan 8.370 nan 0.000 0.436 11 L N 0.966 122.230 121.223 0.067 0.000 2.255 11 L HA 0.653 4.993 4.340 -0.000 0.000 0.289 11 L C -1.145 175.774 176.870 0.081 0.000 1.046 11 L CA -0.072 54.830 54.840 0.102 0.000 0.816 11 L CB 1.078 43.233 42.059 0.160 0.000 1.197 11 L HN 0.235 nan 8.230 nan 0.000 0.427 12 V N 1.753 121.707 119.914 0.067 0.000 3.113 12 V HA 0.557 4.677 4.120 -0.000 0.000 0.316 12 V C -0.128 175.993 176.094 0.045 0.000 1.125 12 V CA -0.947 61.376 62.300 0.039 0.000 1.026 12 V CB 1.584 33.409 31.823 0.004 0.000 1.080 12 V HN 0.753 nan 8.190 nan 0.000 0.444 13 Q N 1.065 120.879 119.800 0.023 0.000 2.259 13 Q HA 0.361 4.701 4.340 -0.000 0.000 0.249 13 Q C -2.508 173.501 176.000 0.015 0.000 0.914 13 Q CA -1.733 54.080 55.803 0.017 0.000 0.904 13 Q CB 1.225 29.964 28.738 0.002 0.000 1.213 13 Q HN 0.451 nan 8.270 nan 0.000 0.428 14 P HA -0.132 nan 4.420 nan 0.000 0.263 14 P C 0.649 177.955 177.300 0.010 0.000 1.168 14 P CA 1.363 64.477 63.100 0.023 0.000 0.759 14 P CB 0.233 31.947 31.700 0.023 0.000 0.782 15 G N 1.114 109.921 108.800 0.011 0.000 2.179 15 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 15 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 15 G C 0.881 175.770 174.900 -0.017 0.000 0.977 15 G CA 0.486 45.586 45.100 0.000 0.000 0.641 15 G HN 0.744 nan 8.290 nan 0.000 0.533 16 S N -0.675 115.012 115.700 -0.022 0.000 2.278 16 S HA 0.662 5.132 4.470 -0.000 0.000 0.218 16 S C 0.664 175.221 174.600 -0.072 0.000 1.345 16 S CA 1.299 59.474 58.200 -0.041 0.000 1.006 16 S CB 0.410 63.589 63.200 -0.036 0.000 0.811 16 S HN 1.246 nan 8.310 nan 0.000 0.459 17 S N -0.146 115.497 115.700 -0.096 0.000 2.582 17 S HA 0.463 4.933 4.470 -0.000 0.000 0.287 17 S C -1.660 172.845 174.600 -0.159 0.000 1.146 17 S CA -0.625 57.487 58.200 -0.146 0.000 0.941 17 S CB 1.008 64.133 63.200 -0.126 0.000 1.115 17 S HN 0.614 nan 8.310 nan 0.000 0.458 18 L N 2.707 123.791 121.223 -0.231 0.000 2.386 18 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 18 L C -0.805 175.903 176.870 -0.270 0.000 0.993 18 L CA -0.547 54.158 54.840 -0.224 0.000 0.819 18 L CB 1.799 43.717 42.059 -0.235 0.000 1.294 18 L HN 0.577 nan 8.230 nan 0.000 0.414 19 K N 4.440 124.728 120.400 -0.185 0.000 2.484 19 K HA 0.398 4.717 4.320 -0.000 0.000 0.226 19 K C -1.175 175.365 176.600 -0.100 0.000 1.031 19 K CA -0.467 55.730 56.287 -0.151 0.000 1.026 19 K CB 0.935 33.391 32.500 -0.074 0.000 1.412 19 K HN 0.407 nan 8.250 nan 0.000 0.492 20 V N 1.565 121.353 119.914 -0.211 0.000 2.904 20 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 20 V C 0.393 176.472 176.094 -0.025 0.000 1.067 20 V CA -0.659 61.552 62.300 -0.148 0.000 1.044 20 V CB 1.420 33.073 31.823 -0.284 0.000 1.050 20 V HN 0.763 nan 8.190 nan 0.000 0.475 21 S N 0.754 116.515 115.700 0.101 0.000 2.715 21 S HA 0.667 5.137 4.470 -0.000 0.000 0.307 21 S C -0.676 174.092 174.600 0.280 0.000 1.119 21 S CA -0.768 57.472 58.200 0.066 0.000 0.937 21 S CB 1.802 64.812 63.200 -0.317 0.000 1.150 21 S HN 1.041 nan 8.310 nan 0.000 0.521 22 c N 1.672 120.300 118.600 0.046 0.000 2.383 22 c HA 0.812 5.382 4.570 -0.000 0.000 0.330 22 c C 0.181 174.227 174.090 -0.073 0.000 1.168 22 c CA -0.231 56.070 56.329 -0.046 0.000 1.374 22 c CB -0.726 41.585 42.510 -0.332 0.000 2.014 22 c HN 1.100 nan 8.230 nan 0.000 0.439 23 A N 4.718 127.523 122.820 -0.025 0.000 2.309 23 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 23 A C 0.319 177.925 177.584 0.038 0.000 1.165 23 A CA 0.234 52.254 52.037 -0.029 0.000 0.821 23 A CB 0.695 19.691 19.000 -0.007 0.000 1.102 23 A HN 1.748 nan 8.150 nan 0.000 0.500 24 A N 1.426 124.244 122.820 -0.004 0.000 2.288 24 A HA 0.941 5.261 4.320 -0.000 0.000 0.328 24 A C 0.117 177.694 177.584 -0.011 0.000 1.123 24 A CA 0.040 52.119 52.037 0.071 0.000 0.861 24 A CB 1.067 20.127 19.000 0.099 0.000 1.272 24 A HN 2.480 nan 8.150 nan 0.000 0.490 25 S N -1.161 114.552 115.700 0.023 0.000 2.658 25 S HA 0.493 4.962 4.470 -0.000 0.000 0.312 25 S C -0.040 174.624 174.600 0.106 0.000 1.006 25 S CA 0.523 58.713 58.200 -0.016 0.000 0.855 25 S CB 0.245 63.446 63.200 0.002 0.000 1.053 25 S HN 2.837 nan 8.310 nan 0.000 0.455 26 G N 2.029 110.842 108.800 0.021 0.000 2.130 26 G HA2 0.156 4.116 3.960 -0.000 0.000 0.216 26 G HA3 0.156 4.116 3.960 -0.000 0.000 0.216 26 G C -0.175 174.882 174.900 0.261 0.000 0.999 26 G CA 0.462 45.639 45.100 0.128 0.000 0.686 26 G HN 2.211 nan 8.290 nan 0.000 0.515 27 F N -3.057 116.888 119.950 -0.009 0.000 2.843 27 F HA 0.546 5.073 4.527 -0.000 0.000 0.323 27 F C -0.029 175.849 175.800 0.129 0.000 1.142 27 F CA -0.838 57.179 58.000 0.029 0.000 0.925 27 F CB 0.050 39.003 39.000 -0.078 0.000 1.277 27 F HN 0.432 nan 8.300 nan 0.000 0.446 28 T N 0.853 115.565 114.554 0.264 0.000 3.121 28 T HA 0.079 4.429 4.350 -0.000 0.000 0.256 28 T C 0.672 175.579 174.700 0.346 0.000 0.942 28 T CA -0.038 62.192 62.100 0.216 0.000 1.158 28 T CB -0.714 68.298 68.868 0.241 0.000 0.963 28 T HN 0.666 nan 8.240 nan 0.000 0.660 29 F N 2.931 122.779 119.950 -0.169 0.000 2.346 29 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 29 F C 2.285 178.229 175.800 0.240 0.000 1.070 29 F CA 1.313 59.294 58.000 -0.032 0.000 1.407 29 F CB -0.305 38.561 39.000 -0.223 0.000 1.072 29 F HN 0.604 nan 8.300 nan 0.000 0.543 30 S N 0.613 116.520 115.700 0.346 0.000 2.356 30 S HA -0.239 4.230 4.470 -0.000 0.000 0.223 30 S C 1.001 175.691 174.600 0.150 0.000 1.032 30 S CA 1.534 59.882 58.200 0.248 0.000 1.005 30 S CB -0.800 62.513 63.200 0.187 0.000 0.867 30 S HN 0.604 nan 8.310 nan 0.000 0.449 31 D N 0.307 120.767 120.400 0.100 0.000 3.060 31 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 31 D C -0.829 175.225 176.300 -0.409 0.000 1.274 31 D CA -0.194 53.741 54.000 -0.110 0.000 0.864 31 D CB -0.364 40.313 40.800 -0.204 0.000 1.073 31 D HN 0.261 nan 8.370 nan 0.000 0.473 32 F N 0.503 120.511 119.950 0.097 0.000 2.588 32 F HA 0.343 4.870 4.527 -0.000 0.000 0.314 32 F C -0.947 174.954 175.800 0.168 0.000 1.134 32 F CA -1.347 56.694 58.000 0.069 0.000 0.961 32 F CB 1.319 40.353 39.000 0.056 0.000 1.239 32 F HN -0.057 nan 8.300 nan 0.000 0.448 33 W N 4.692 126.040 121.300 0.080 0.000 2.316 33 W HA 0.541 5.201 4.660 -0.000 0.000 0.311 33 W C -0.426 176.032 176.519 -0.102 0.000 1.217 33 W CA -1.511 55.793 57.345 -0.068 0.000 1.199 33 W CB 0.383 29.796 29.460 -0.078 0.000 1.202 33 W HN 0.106 nan 8.180 nan 0.000 0.528 34 M N 3.626 123.182 119.600 -0.073 0.000 2.277 34 M HA 0.335 4.815 4.480 -0.000 0.000 0.350 34 M C -0.918 175.207 176.300 -0.292 0.000 1.180 34 M CA -1.574 53.676 55.300 -0.084 0.000 1.103 34 M CB 0.200 32.754 32.600 -0.078 0.000 1.577 34 M HN 0.302 nan 8.290 nan 0.000 0.459 35 Y N -0.283 120.020 120.300 0.005 0.000 2.512 35 Y HA 0.520 5.070 4.550 -0.000 0.000 0.348 35 Y C -0.910 174.961 175.900 -0.048 0.000 0.990 35 Y CA -0.972 57.209 58.100 0.135 0.000 1.033 35 Y CB 1.390 40.051 38.460 0.335 0.000 1.259 35 Y HN 0.673 nan 8.280 nan 0.000 0.461 36 W N 1.270 122.752 121.300 0.304 0.000 2.639 36 W HA 0.812 5.472 4.660 -0.000 0.000 0.347 36 W C -1.272 175.385 176.519 0.231 0.000 1.067 36 W CA -0.747 56.743 57.345 0.241 0.000 1.218 36 W CB 1.994 31.574 29.460 0.200 0.000 1.393 36 W HN 0.202 nan 8.180 nan 0.000 0.557 37 V N 2.666 122.963 119.914 0.638 0.000 2.903 37 V HA 0.387 4.507 4.120 -0.000 0.000 0.289 37 V C -0.467 175.872 176.094 0.408 0.000 1.355 37 V CA -1.398 61.180 62.300 0.464 0.000 0.953 37 V CB 1.384 33.518 31.823 0.518 0.000 1.102 37 V HN 0.677 nan 8.190 nan 0.000 0.435 38 R N 2.966 123.538 120.500 0.120 0.000 2.893 38 R HA 0.933 5.273 4.340 -0.000 0.000 0.245 38 R C -0.895 175.407 176.300 0.003 0.000 1.192 38 R CA -0.915 55.057 56.100 -0.214 0.000 1.077 38 R CB 2.159 31.937 30.300 -0.871 0.000 1.253 38 R HN 0.693 nan 8.270 nan 0.000 0.505 39 Q N 0.295 120.075 119.800 -0.034 0.000 2.378 39 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 39 Q C -1.990 174.019 176.000 0.015 0.000 0.978 39 Q CA -0.606 55.222 55.803 0.041 0.000 0.918 39 Q CB 2.406 31.221 28.738 0.128 0.000 1.415 39 Q HN 0.852 nan 8.270 nan 0.000 0.409 40 A N 4.787 127.616 122.820 0.015 0.000 2.316 40 A HA 0.597 4.917 4.320 -0.000 0.000 0.284 40 A C -1.999 175.599 177.584 0.024 0.000 1.115 40 A CA -1.289 50.761 52.037 0.022 0.000 0.812 40 A CB 0.145 19.161 19.000 0.027 0.000 1.064 40 A HN 0.732 nan 8.150 nan 0.000 0.489 41 P HA -0.266 nan 4.420 nan 0.000 0.211 41 P C 1.479 178.781 177.300 0.003 0.000 0.948 41 P CA 2.677 65.781 63.100 0.007 0.000 1.010 41 P CB -0.030 31.668 31.700 -0.003 0.000 0.737 42 G N -1.835 106.968 108.800 0.004 0.000 2.920 42 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 42 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 42 G C 0.360 175.262 174.900 0.002 0.000 1.159 42 G CA 0.161 45.262 45.100 0.001 0.000 0.784 42 G HN 0.273 nan 8.290 nan 0.000 0.535 43 K N 0.306 120.711 120.400 0.008 0.000 2.118 43 K HA 0.532 4.852 4.320 -0.000 0.000 0.264 43 K C 1.190 177.790 176.600 0.000 0.000 1.000 43 K CA 0.060 56.351 56.287 0.007 0.000 0.929 43 K CB 1.349 33.858 32.500 0.015 0.000 1.021 43 K HN 0.059 nan 8.250 nan 0.000 0.463 44 G N 1.257 110.055 108.800 -0.005 0.000 2.447 44 G HA2 0.132 4.092 3.960 -0.000 0.000 0.269 44 G HA3 0.132 4.092 3.960 -0.000 0.000 0.269 44 G C -0.485 174.409 174.900 -0.010 0.000 1.455 44 G CA -0.615 44.474 45.100 -0.019 0.000 1.061 44 G HN 0.387 nan 8.290 nan 0.000 0.545 45 L N 0.182 121.392 121.223 -0.022 0.000 2.326 45 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 45 L C 0.149 177.056 176.870 0.061 0.000 1.092 45 L CA -0.160 54.683 54.840 0.005 0.000 0.810 45 L CB 1.372 43.403 42.059 -0.047 0.000 1.153 45 L HN 0.604 nan 8.230 nan 0.000 0.439 46 E N 3.100 123.362 120.200 0.105 0.000 2.241 46 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 46 E C -1.489 175.243 176.600 0.221 0.000 0.882 46 E CA -0.796 55.687 56.400 0.137 0.000 0.769 46 E CB 1.449 31.194 29.700 0.075 0.000 1.185 46 E HN 0.493 nan 8.360 nan 0.000 0.415 47 W N 6.083 127.441 121.300 0.096 0.000 2.253 47 W HA 0.187 4.847 4.660 -0.000 0.000 0.322 47 W C -0.290 176.335 176.519 0.178 0.000 1.342 47 W CA -0.086 57.348 57.345 0.149 0.000 1.218 47 W CB 0.979 30.509 29.460 0.117 0.000 1.205 47 W HN 0.399 nan 8.180 nan 0.000 0.551 48 V N 5.672 125.264 119.914 -0.537 0.000 2.490 48 V HA 0.459 4.579 4.120 -0.000 0.000 0.238 48 V C 1.137 176.605 176.094 -1.043 0.000 1.056 48 V CA 1.348 63.327 62.300 -0.535 0.000 1.075 48 V CB -0.582 31.268 31.823 0.045 0.000 0.746 48 V HN 0.811 nan 8.190 nan 0.000 0.479 49 G N -0.500 107.743 108.800 -0.927 0.000 2.489 49 G HA2 0.626 4.586 3.960 -0.000 0.000 0.305 49 G HA3 0.626 4.586 3.960 -0.000 0.000 0.305 49 G C -1.527 173.494 174.900 0.202 0.000 1.311 49 G CA -0.544 44.253 45.100 -0.506 0.000 0.813 49 G HN 0.313 nan 8.290 nan 0.000 0.480 50 R N -1.027 119.551 120.500 0.131 0.000 2.629 50 R HA 0.744 5.084 4.340 -0.000 0.000 0.266 50 R C -2.039 174.167 176.300 -0.157 0.000 1.051 50 R CA -0.766 55.327 56.100 -0.012 0.000 0.895 50 R CB 1.972 32.309 30.300 0.060 0.000 1.246 50 R HN 0.842 nan 8.270 nan 0.000 0.459 51 I N 3.569 124.006 120.570 -0.221 0.000 3.174 51 I HA 0.526 4.696 4.170 -0.000 0.000 0.313 51 I C -1.911 174.047 176.117 -0.266 0.000 1.155 51 I CA -2.108 59.094 61.300 -0.163 0.000 0.977 51 I CB 2.626 40.621 38.000 -0.009 0.000 1.248 51 I HN 0.682 nan 8.210 nan 0.000 0.453 52 P HA -0.294 nan 4.420 nan 0.000 0.203 52 P C 0.039 177.257 177.300 -0.138 0.000 0.836 52 P CA 2.121 65.148 63.100 -0.121 0.000 0.906 52 P CB -0.645 31.030 31.700 -0.042 0.000 0.518 53 N N -1.541 117.045 118.700 -0.190 0.000 2.276 53 N HA 0.112 4.851 4.740 -0.000 0.000 0.212 53 N C 0.134 175.482 175.510 -0.269 0.000 1.127 53 N CA 0.303 53.229 53.050 -0.208 0.000 0.834 53 N CB -0.503 37.824 38.487 -0.266 0.000 1.014 53 N HN 0.324 nan 8.380 nan 0.000 0.491 54 N N 0.615 119.118 118.700 -0.328 0.000 2.754 54 N HA -0.283 4.457 4.740 -0.000 0.000 0.248 54 N C -0.884 174.489 175.510 -0.230 0.000 1.093 54 N CA 0.108 52.971 53.050 -0.312 0.000 0.699 54 N CB -0.896 37.506 38.487 -0.142 0.000 1.016 54 N HN 0.276 nan 8.380 nan 0.000 0.552 55 Y N -3.952 116.267 120.300 -0.134 0.000 4.144 55 Y HA -0.321 4.229 4.550 -0.000 0.000 0.216 55 Y C 1.197 177.003 175.900 -0.157 0.000 1.115 55 Y CA 0.823 58.841 58.100 -0.137 0.000 1.729 55 Y CB -2.383 36.050 38.460 -0.046 0.000 1.553 55 Y HN 0.477 nan 8.280 nan 0.000 0.633 56 A N 0.410 123.160 122.820 -0.116 0.000 2.584 56 A HA 0.322 4.642 4.320 -0.000 0.000 0.239 56 A C 0.931 178.437 177.584 -0.129 0.000 1.043 56 A CA 1.074 53.043 52.037 -0.113 0.000 0.756 56 A CB 0.044 18.942 19.000 -0.171 0.000 0.963 56 A HN 0.342 nan 8.150 nan 0.000 0.511 57 T N 1.717 116.227 114.554 -0.073 0.000 2.936 57 T HA 0.677 5.027 4.350 -0.000 0.000 0.282 57 T C -0.235 174.335 174.700 -0.216 0.000 1.003 57 T CA -0.362 61.643 62.100 -0.159 0.000 1.005 57 T CB 1.473 70.278 68.868 -0.105 0.000 1.097 57 T HN 0.814 nan 8.240 nan 0.000 0.532 58 E N -0.425 119.499 120.200 -0.460 0.000 2.412 58 E HA 0.546 4.896 4.350 -0.000 0.000 0.279 58 E C -2.194 174.026 176.600 -0.632 0.000 0.984 58 E CA -0.676 55.560 56.400 -0.273 0.000 0.788 58 E CB 1.281 31.040 29.700 0.099 0.000 1.277 58 E HN 0.620 nan 8.360 nan 0.000 0.455 59 Y N 0.357 120.753 120.300 0.161 0.000 2.470 59 Y HA 0.693 5.243 4.550 -0.000 0.000 0.341 59 Y C 0.122 176.027 175.900 0.010 0.000 1.021 59 Y CA -0.937 57.147 58.100 -0.026 0.000 1.025 59 Y CB 2.108 40.561 38.460 -0.012 0.000 1.266 59 Y HN 0.642 nan 8.280 nan 0.000 0.448 60 A N 1.421 124.156 122.820 -0.141 0.000 2.425 60 A HA 0.153 4.473 4.320 -0.000 0.000 0.242 60 A C 0.762 178.407 177.584 0.101 0.000 1.077 60 A CA -0.115 52.000 52.037 0.131 0.000 0.781 60 A CB 0.197 19.185 19.000 -0.021 0.000 1.020 60 A HN 0.886 nan 8.150 nan 0.000 0.494 61 D N 1.035 121.519 120.400 0.141 0.000 2.133 61 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 61 D C 2.325 178.626 176.300 0.002 0.000 0.997 61 D CA 2.197 56.243 54.000 0.076 0.000 0.840 61 D CB -0.610 40.239 40.800 0.083 0.000 0.947 61 D HN 0.720 nan 8.370 nan 0.000 0.452 62 S N 0.035 115.720 115.700 -0.025 0.000 2.423 62 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 62 S C 1.515 175.989 174.600 -0.211 0.000 1.028 62 S CA 1.522 59.665 58.200 -0.095 0.000 1.000 62 S CB -0.456 62.685 63.200 -0.099 0.000 0.797 62 S HN 0.254 nan 8.310 nan 0.000 0.487 63 V N -2.469 117.281 119.914 -0.274 0.000 2.864 63 V HA 0.538 4.658 4.120 -0.000 0.000 0.378 63 V C 1.071 177.045 176.094 -0.200 0.000 1.346 63 V CA -0.361 61.681 62.300 -0.430 0.000 1.328 63 V CB -0.340 30.719 31.823 -1.273 0.000 1.361 63 V HN 0.287 nan 8.190 nan 0.000 0.641 64 R N 1.843 122.294 120.500 -0.083 0.000 2.066 64 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 64 R C 1.918 178.150 176.300 -0.113 0.000 1.131 64 R CA 2.133 58.209 56.100 -0.040 0.000 0.955 64 R CB -0.340 29.986 30.300 0.042 0.000 0.851 64 R HN 0.652 nan 8.270 nan 0.000 0.432 65 G N -0.551 108.213 108.800 -0.060 0.000 3.141 65 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.218 65 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.218 65 G C 0.867 175.745 174.900 -0.036 0.000 1.170 65 G CA -0.224 44.844 45.100 -0.053 0.000 0.769 65 G HN 0.380 nan 8.290 nan 0.000 0.546 66 R N -1.570 118.939 120.500 0.015 0.000 2.383 66 R HA 0.323 4.663 4.340 -0.000 0.000 0.205 66 R C -0.161 176.248 176.300 0.182 0.000 0.875 66 R CA -0.329 55.843 56.100 0.120 0.000 1.039 66 R CB 0.284 30.730 30.300 0.245 0.000 1.267 66 R HN 0.129 nan 8.270 nan 0.000 0.635 67 F N 1.729 121.532 119.950 -0.246 0.000 2.399 67 F HA 0.546 5.073 4.527 -0.000 0.000 0.328 67 F C 0.613 176.132 175.800 -0.468 0.000 1.084 67 F CA -0.681 57.162 58.000 -0.261 0.000 1.053 67 F CB 1.817 40.725 39.000 -0.152 0.000 1.209 67 F HN -0.208 nan 8.300 nan 0.000 0.502 68 T N 2.525 117.020 114.554 -0.097 0.000 2.804 68 T HA 0.819 5.169 4.350 -0.000 0.000 0.290 68 T C -1.111 173.759 174.700 0.283 0.000 1.099 68 T CA -0.543 61.555 62.100 -0.004 0.000 1.011 68 T CB 2.058 70.903 68.868 -0.038 0.000 1.291 68 T HN 0.331 nan 8.240 nan 0.000 0.523 69 I N 0.900 121.691 120.570 0.369 0.000 2.841 69 I HA 0.511 4.680 4.170 -0.000 0.000 0.298 69 I C -1.137 175.117 176.117 0.229 0.000 1.304 69 I CA -0.712 60.776 61.300 0.314 0.000 1.019 69 I CB 2.666 40.879 38.000 0.356 0.000 1.282 69 I HN 0.653 nan 8.210 nan 0.000 0.432 70 S N 3.171 119.015 115.700 0.239 0.000 2.536 70 S HA 0.711 5.180 4.470 -0.000 0.000 0.271 70 S C -0.922 173.814 174.600 0.228 0.000 1.134 70 S CA -0.948 57.332 58.200 0.134 0.000 0.897 70 S CB 2.348 65.550 63.200 0.005 0.000 1.094 70 S HN 0.615 nan 8.310 nan 0.000 0.473 71 R N 0.782 121.317 120.500 0.058 0.000 2.540 71 R HA 0.607 4.947 4.340 -0.000 0.000 0.287 71 R C -1.412 174.899 176.300 0.018 0.000 0.980 71 R CA -0.300 55.863 56.100 0.105 0.000 0.966 71 R CB 0.922 31.204 30.300 -0.030 0.000 1.106 71 R HN 0.687 nan 8.270 nan 0.000 0.480 72 D N 2.525 123.016 120.400 0.151 0.000 2.656 72 D HA 0.123 4.763 4.640 -0.000 0.000 0.303 72 D C -0.482 175.805 176.300 -0.022 0.000 1.199 72 D CA -0.243 53.788 54.000 0.052 0.000 0.797 72 D CB 0.466 41.364 40.800 0.163 0.000 1.170 72 D HN 0.541 nan 8.370 nan 0.000 0.509 73 D N -0.034 120.394 120.400 0.046 0.000 2.239 73 D HA -0.199 4.441 4.640 -0.000 0.000 0.202 73 D C 1.920 178.196 176.300 -0.040 0.000 0.993 73 D CA 1.185 55.226 54.000 0.068 0.000 0.874 73 D CB -0.032 40.918 40.800 0.250 0.000 0.922 73 D HN 0.455 nan 8.370 nan 0.000 0.464 74 S N -0.148 115.537 115.700 -0.026 0.000 2.474 74 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 74 S C 1.643 176.199 174.600 -0.073 0.000 0.997 74 S CA 0.461 58.641 58.200 -0.033 0.000 0.949 74 S CB 0.085 63.275 63.200 -0.017 0.000 0.766 74 S HN 0.214 nan 8.310 nan 0.000 0.517 75 R N 0.320 120.750 120.500 -0.116 0.000 2.446 75 R HA 0.269 4.609 4.340 -0.000 0.000 0.254 75 R C -0.491 175.621 176.300 -0.315 0.000 0.918 75 R CA -0.074 55.941 56.100 -0.142 0.000 1.069 75 R CB -0.108 30.163 30.300 -0.048 0.000 1.194 75 R HN 0.273 nan 8.270 nan 0.000 0.534 76 N N 1.542 119.917 118.700 -0.541 0.000 2.621 76 N HA -0.153 4.587 4.740 -0.000 0.000 0.269 76 N C -0.902 173.811 175.510 -1.330 0.000 1.154 76 N CA 1.176 53.485 53.050 -1.235 0.000 0.696 76 N CB -0.734 37.330 38.487 -0.704 0.000 0.878 76 N HN 0.509 nan 8.380 nan 0.000 0.550 77 S N -0.814 114.172 115.700 -1.190 0.000 2.714 77 S HA 0.847 5.317 4.470 -0.000 0.000 0.280 77 S C -1.079 173.615 174.600 0.157 0.000 1.200 77 S CA -0.296 57.695 58.200 -0.348 0.000 0.900 77 S CB 1.451 64.465 63.200 -0.311 0.000 1.235 77 S HN 0.835 nan 8.310 nan 0.000 0.512 78 I N -1.829 118.747 120.570 0.010 0.000 2.882 78 I HA 0.823 4.993 4.170 -0.000 0.000 0.298 78 I C -2.312 173.872 176.117 0.113 0.000 1.462 78 I CA -1.030 60.425 61.300 0.257 0.000 1.000 78 I CB 1.596 39.773 38.000 0.294 0.000 1.340 78 I HN 0.719 nan 8.210 nan 0.000 0.462 79 Y N 3.733 124.259 120.300 0.377 0.000 2.545 79 Y HA 0.773 5.323 4.550 -0.000 0.000 0.348 79 Y C -0.993 175.008 175.900 0.169 0.000 1.002 79 Y CA -1.532 56.748 58.100 0.300 0.000 1.039 79 Y CB 1.889 40.409 38.460 0.101 0.000 1.271 79 Y HN 0.638 nan 8.280 nan 0.000 0.467 80 L N 2.802 123.972 121.223 -0.089 0.000 2.366 80 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 80 L C -0.786 175.872 176.870 -0.353 0.000 1.010 80 L CA -0.564 54.034 54.840 -0.403 0.000 0.879 80 L CB 0.683 42.042 42.059 -1.167 0.000 1.228 80 L HN 0.525 nan 8.230 nan 0.000 0.439 81 Q N 4.538 124.218 119.800 -0.201 0.000 2.304 81 Q HA 0.620 4.960 4.340 -0.000 0.000 0.260 81 Q C -1.369 174.377 176.000 -0.422 0.000 0.965 81 Q CA 0.184 55.839 55.803 -0.246 0.000 0.898 81 Q CB 1.402 30.054 28.738 -0.143 0.000 1.196 81 Q HN 0.723 nan 8.270 nan 0.000 0.402 82 L N 2.528 123.761 121.223 0.016 0.000 2.765 82 L HA 0.395 4.735 4.340 -0.000 0.000 0.254 82 L C -0.824 176.094 176.870 0.081 0.000 0.939 82 L CA -0.605 54.281 54.840 0.075 0.000 0.949 82 L CB 1.531 43.598 42.059 0.013 0.000 1.521 82 L HN 0.522 nan 8.230 nan 0.000 0.434 83 R N 0.862 121.430 120.500 0.112 0.000 2.873 83 R HA 0.676 5.016 4.340 -0.000 0.000 0.264 83 R C 0.664 177.022 176.300 0.096 0.000 1.026 83 R CA -1.068 55.083 56.100 0.085 0.000 1.002 83 R CB 1.487 31.831 30.300 0.074 0.000 1.174 83 R HN 0.274 nan 8.270 nan 0.000 0.488 84 V N 1.362 121.325 119.914 0.082 0.000 2.233 84 V HA -0.372 3.748 4.120 -0.000 0.000 0.252 84 V C 1.757 177.912 176.094 0.103 0.000 1.063 84 V CA 2.462 64.818 62.300 0.094 0.000 1.032 84 V CB -0.749 31.122 31.823 0.080 0.000 0.645 84 V HN 0.983 nan 8.190 nan 0.000 0.446 85 D N -0.024 120.428 120.400 0.087 0.000 2.417 85 D HA -0.221 4.419 4.640 -0.000 0.000 0.225 85 D C 1.063 177.425 176.300 0.104 0.000 0.983 85 D CA 1.432 55.480 54.000 0.082 0.000 0.949 85 D CB -0.566 40.269 40.800 0.059 0.000 0.879 85 D HN 0.570 nan 8.370 nan 0.000 0.520 86 D N -0.246 120.240 120.400 0.144 0.000 2.339 86 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 86 D C -0.064 176.387 176.300 0.252 0.000 1.050 86 D CA 0.244 54.379 54.000 0.225 0.000 0.856 86 D CB 0.274 41.242 40.800 0.280 0.000 0.922 86 D HN 0.031 nan 8.370 nan 0.000 0.518 87 T N 1.297 115.957 114.554 0.177 0.000 2.817 87 T HA 0.534 4.884 4.350 -0.000 0.000 0.295 87 T C 0.124 174.906 174.700 0.137 0.000 0.958 87 T CA -0.067 62.133 62.100 0.167 0.000 1.157 87 T CB 0.819 69.766 68.868 0.131 0.000 0.898 87 T HN 0.150 nan 8.240 nan 0.000 0.536 88 A N 3.399 126.314 122.820 0.158 0.000 2.456 88 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 88 A C -1.726 175.869 177.584 0.019 0.000 1.057 88 A CA -0.935 51.118 52.037 0.026 0.000 0.623 88 A CB 0.845 19.771 19.000 -0.124 0.000 1.338 88 A HN 0.603 nan 8.150 nan 0.000 0.464 89 I N 1.125 121.645 120.570 -0.083 0.000 2.312 89 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 89 I C -1.203 174.746 176.117 -0.280 0.000 1.008 89 I CA -0.102 61.122 61.300 -0.128 0.000 1.226 89 I CB 0.125 38.012 38.000 -0.189 0.000 1.371 89 I HN 0.538 nan 8.210 nan 0.000 0.468 90 Y N 6.322 126.581 120.300 -0.068 0.000 2.425 90 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 90 Y C -0.138 175.884 175.900 0.204 0.000 0.976 90 Y CA -0.215 57.977 58.100 0.154 0.000 1.190 90 Y CB 0.389 38.944 38.460 0.158 0.000 1.136 90 Y HN 0.347 nan 8.280 nan 0.000 0.517 91 Y N 1.956 122.555 120.300 0.499 0.000 2.387 91 Y HA 0.522 5.072 4.550 -0.000 0.000 0.330 91 Y C 0.296 176.357 175.900 0.267 0.000 1.133 91 Y CA -1.347 56.998 58.100 0.408 0.000 1.152 91 Y CB 1.187 39.929 38.460 0.471 0.000 1.215 91 Y HN 0.647 nan 8.280 nan 0.000 0.466 92 c N 0.559 119.216 118.600 0.095 0.000 2.408 92 c HA 0.887 5.457 4.570 -0.000 0.000 0.321 92 c C -0.111 173.822 174.090 -0.262 0.000 1.245 92 c CA -0.388 55.726 56.329 -0.358 0.000 1.523 92 c CB 0.664 42.627 42.510 -0.911 0.000 2.178 92 c HN 0.916 nan 8.230 nan 0.000 0.488 93 T N 1.744 116.092 114.554 -0.342 0.000 2.858 93 T HA 0.780 5.130 4.350 -0.000 0.000 0.285 93 T C -0.690 173.925 174.700 -0.142 0.000 1.052 93 T CA -0.540 61.275 62.100 -0.475 0.000 1.009 93 T CB 1.501 69.649 68.868 -1.199 0.000 1.241 93 T HN 1.082 nan 8.240 nan 0.000 0.542 94 R N 0.495 120.879 120.500 -0.194 0.000 2.912 94 R HA 0.891 5.231 4.340 -0.000 0.000 0.262 94 R C -1.809 174.394 176.300 -0.162 0.000 1.057 94 R CA -0.860 55.195 56.100 -0.075 0.000 0.981 94 R CB 1.549 31.661 30.300 -0.313 0.000 1.201 94 R HN 0.694 nan 8.270 nan 0.000 0.484 95 A N 0.316 123.202 122.820 0.111 0.000 2.547 95 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 95 A C -1.024 176.652 177.584 0.153 0.000 1.056 95 A CA -0.156 51.836 52.037 -0.076 0.000 0.688 95 A CB 1.892 20.757 19.000 -0.225 0.000 1.282 95 A HN 1.024 nan 8.150 nan 0.000 0.400 96 G N -0.241 108.495 108.800 -0.107 0.000 2.846 96 G HA2 0.475 4.435 3.960 -0.000 0.000 0.299 96 G HA3 0.475 4.435 3.960 -0.000 0.000 0.299 96 G C 0.255 174.859 174.900 -0.493 0.000 1.242 96 G CA -0.398 44.394 45.100 -0.512 0.000 0.800 96 G HN 0.637 nan 8.290 nan 0.000 0.538 97 R N -1.440 118.789 120.500 -0.452 0.000 2.189 97 R HA 0.135 4.475 4.340 -0.000 0.000 0.218 97 R C 0.924 176.800 176.300 -0.707 0.000 1.074 97 R CA 1.380 57.187 56.100 -0.488 0.000 0.991 97 R CB -0.119 30.017 30.300 -0.273 0.000 0.883 97 R HN 0.433 nan 8.270 nan 0.000 0.457 98 F N -1.642 118.215 119.950 -0.156 0.000 2.938 98 F HA 0.220 4.747 4.527 -0.000 0.000 0.370 98 F C 0.031 175.802 175.800 -0.049 0.000 0.981 98 F CA -0.651 57.296 58.000 -0.088 0.000 1.108 98 F CB 0.634 39.602 39.000 -0.054 0.000 1.086 98 F HN -0.223 nan 8.300 nan 0.000 0.569 99 D N 0.308 120.807 120.400 0.164 0.000 2.392 99 D HA 0.221 4.861 4.640 -0.000 0.000 0.246 99 D C 0.062 176.351 176.300 -0.018 0.000 1.013 99 D CA -0.722 53.348 54.000 0.116 0.000 0.993 99 D CB 0.935 41.851 40.800 0.193 0.000 1.219 99 D HN -0.200 nan 8.370 nan 0.000 0.538 100 F N 1.523 121.403 119.950 -0.118 0.000 1.972 100 F HA -0.164 4.363 4.527 -0.000 0.000 0.288 100 F C 1.229 177.098 175.800 0.115 0.000 1.191 100 F CA 0.398 58.345 58.000 -0.088 0.000 1.129 100 F CB -1.433 37.592 39.000 0.042 0.000 1.389 100 F HN 0.216 nan 8.300 nan 0.000 0.679 101 D N -1.726 118.748 120.400 0.123 0.000 2.259 101 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 101 D C 0.109 176.430 176.300 0.035 0.000 0.961 101 D CA 0.657 54.708 54.000 0.085 0.000 0.878 101 D CB -0.338 40.485 40.800 0.039 0.000 1.009 101 D HN 0.306 nan 8.370 nan 0.000 0.490 102 Y N -1.005 119.291 120.300 -0.006 0.000 2.409 102 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 102 Y C -0.768 175.139 175.900 0.011 0.000 1.033 102 Y CA -1.054 57.059 58.100 0.023 0.000 1.094 102 Y CB 1.387 39.761 38.460 -0.143 0.000 1.210 102 Y HN -0.179 nan 8.280 nan 0.000 0.456 103 W N 0.910 122.265 121.300 0.090 0.000 2.839 103 W HA 0.621 5.281 4.660 -0.000 0.000 0.334 103 W C 0.161 176.751 176.519 0.119 0.000 1.064 103 W CA -1.338 56.062 57.345 0.091 0.000 1.236 103 W CB 1.698 31.172 29.460 0.022 0.000 1.405 103 W HN 0.725 nan 8.180 nan 0.000 0.478 104 G N 1.238 110.244 108.800 0.344 0.000 2.594 104 G HA2 0.100 4.059 3.960 -0.000 0.000 0.243 104 G HA3 0.100 4.059 3.960 -0.000 0.000 0.243 104 G C 0.537 175.654 174.900 0.361 0.000 1.229 104 G CA -0.221 45.041 45.100 0.270 0.000 0.843 104 G HN 0.560 nan 8.290 nan 0.000 0.578 105 Q N 0.077 120.013 119.800 0.226 0.000 2.291 105 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 105 Q C 1.400 177.513 176.000 0.188 0.000 0.976 105 Q CA 1.795 57.726 55.803 0.212 0.000 0.875 105 Q CB -0.357 28.453 28.738 0.121 0.000 0.927 105 Q HN 1.446 nan 8.270 nan 0.000 0.450 106 G N -2.082 106.766 108.800 0.080 0.000 2.396 106 G HA2 0.018 3.978 3.960 -0.000 0.000 0.254 106 G HA3 0.018 3.978 3.960 -0.000 0.000 0.254 106 G C -0.855 174.011 174.900 -0.058 0.000 1.248 106 G CA -0.441 44.509 45.100 -0.250 0.000 1.033 106 G HN 0.412 nan 8.290 nan 0.000 0.502 107 T N -0.889 113.618 114.554 -0.079 0.000 3.802 107 T HA 0.485 4.835 4.350 -0.000 0.000 0.397 107 T C -0.609 174.128 174.700 0.062 0.000 1.404 107 T CA 0.484 62.606 62.100 0.037 0.000 1.151 107 T CB 0.799 69.732 68.868 0.107 0.000 1.329 107 T HN 1.325 nan 8.240 nan 0.000 0.474 108 M N 4.891 124.524 119.600 0.055 0.000 2.235 108 M HA 0.718 5.198 4.480 -0.000 0.000 0.351 108 M C -1.124 175.239 176.300 0.106 0.000 1.178 108 M CA 0.019 55.366 55.300 0.079 0.000 1.143 108 M CB 0.904 33.534 32.600 0.050 0.000 1.530 108 M HN 0.396 nan 8.290 nan 0.000 0.461 109 V N 4.385 124.394 119.914 0.158 0.000 2.419 109 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 109 V C -0.863 175.312 176.094 0.135 0.000 1.017 109 V CA -0.577 61.805 62.300 0.137 0.000 0.844 109 V CB 1.832 33.775 31.823 0.200 0.000 1.011 109 V HN 0.935 nan 8.190 nan 0.000 0.429 110 T N 4.147 118.761 114.554 0.099 0.000 2.832 110 T HA 0.395 4.745 4.350 -0.000 0.000 0.313 110 T C -0.145 174.634 174.700 0.131 0.000 1.035 110 T CA -0.394 61.773 62.100 0.111 0.000 0.950 110 T CB 1.144 70.068 68.868 0.092 0.000 0.984 110 T HN 0.230 nan 8.240 nan 0.000 0.486 111 V N 3.569 123.565 119.914 0.137 0.000 2.284 111 V HA 0.564 4.684 4.120 -0.000 0.000 0.260 111 V C 0.267 176.446 176.094 0.142 0.000 1.084 111 V CA -0.136 62.236 62.300 0.121 0.000 0.894 111 V CB 0.255 32.144 31.823 0.110 0.000 1.119 111 V HN 0.933 nan 8.190 nan 0.000 0.484 112 S N 2.698 118.492 115.700 0.157 0.000 2.570 112 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 112 S C 0.127 174.757 174.600 0.049 0.000 1.149 112 S CA -0.475 57.810 58.200 0.140 0.000 0.837 112 S CB 2.185 65.567 63.200 0.302 0.000 1.124 112 S HN 0.596 nan 8.310 nan 0.000 0.465 113 S N 1.792 117.480 115.700 -0.020 0.000 3.266 113 S HA 0.697 5.167 4.470 -0.000 0.000 0.209 113 S C 0.032 174.548 174.600 -0.141 0.000 1.409 113 S CA -0.319 57.846 58.200 -0.058 0.000 1.179 113 S CB -0.133 63.041 63.200 -0.044 0.000 1.218 113 S HN 0.966 nan 8.310 nan 0.000 0.514 114 A N 0.817 123.509 122.820 -0.213 0.000 2.564 114 A HA 0.914 5.234 4.320 -0.000 0.000 0.288 114 A C -0.318 177.132 177.584 -0.222 0.000 1.164 114 A CA -0.749 51.078 52.037 -0.350 0.000 0.712 114 A CB 1.402 19.913 19.000 -0.815 0.000 1.303 114 A HN 0.280 nan 8.150 nan 0.000 0.418 115 T N 0.292 114.736 114.554 -0.183 0.000 2.916 115 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 115 T C -0.326 174.393 174.700 0.032 0.000 1.055 115 T CA -0.148 61.928 62.100 -0.039 0.000 1.009 115 T CB 1.341 70.191 68.868 -0.030 0.000 1.118 115 T HN 0.682 nan 8.240 nan 0.000 0.497 116 T N 3.489 118.097 114.554 0.089 0.000 2.476 116 T HA 0.017 4.367 4.350 -0.000 0.000 0.236 116 T C 0.155 174.894 174.700 0.064 0.000 1.100 116 T CA 0.674 62.836 62.100 0.102 0.000 1.485 116 T CB -0.596 68.290 68.868 0.031 0.000 1.093 116 T HN 0.479 nan 8.240 nan 0.000 0.495 117 T N 4.191 118.825 114.554 0.133 0.000 2.832 117 T HA 0.531 4.881 4.350 -0.000 0.000 0.313 117 T C 0.783 175.567 174.700 0.140 0.000 1.035 117 T CA -0.706 61.459 62.100 0.109 0.000 0.950 117 T CB 0.689 69.626 68.868 0.114 0.000 0.984 117 T HN 0.727 nan 8.240 nan 0.000 0.486 118 A N 6.209 129.053 122.820 0.040 0.000 2.555 118 A HA 0.421 4.741 4.320 -0.000 0.000 0.233 118 A C -1.907 175.775 177.584 0.162 0.000 1.060 118 A CA -0.788 51.261 52.037 0.020 0.000 0.759 118 A CB -0.224 18.765 19.000 -0.019 0.000 0.995 118 A HN 0.487 nan 8.150 nan 0.000 0.506 119 P HA 0.361 nan 4.420 nan 0.000 0.281 119 P C -0.701 176.655 177.300 0.093 0.000 1.264 119 P CA -0.419 62.821 63.100 0.233 0.000 0.824 119 P CB 1.580 33.388 31.700 0.180 0.000 1.092 120 S N 0.834 116.587 115.700 0.089 0.000 2.779 120 S HA 0.457 4.927 4.470 -0.000 0.000 0.293 120 S C -0.556 173.941 174.600 -0.173 0.000 1.150 120 S CA -0.669 57.491 58.200 -0.067 0.000 1.057 120 S CB -0.092 63.109 63.200 0.003 0.000 1.021 120 S HN 0.261 nan 8.310 nan 0.000 0.485 121 V N 3.706 123.442 119.914 -0.296 0.000 2.686 121 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 121 V C -1.258 174.539 176.094 -0.494 0.000 1.057 121 V CA -0.609 61.548 62.300 -0.238 0.000 1.012 121 V CB 0.211 31.935 31.823 -0.164 0.000 1.006 121 V HN 0.820 nan 8.190 nan 0.000 0.477 122 Y N 2.725 123.037 120.300 0.020 0.000 2.327 122 Y HA 0.481 5.031 4.550 -0.000 0.000 0.325 122 Y C -2.516 173.405 175.900 0.034 0.000 0.999 122 Y CA -2.608 55.507 58.100 0.026 0.000 1.195 122 Y CB 2.119 40.595 38.460 0.028 0.000 1.132 122 Y HN 0.499 nan 8.280 nan 0.000 0.455 123 P HA -0.021 nan 4.420 nan 0.000 0.254 123 P C -0.586 176.779 177.300 0.107 0.000 1.186 123 P CA 0.362 63.529 63.100 0.112 0.000 0.868 123 P CB 0.004 31.763 31.700 0.097 0.000 0.856 124 L N 1.498 122.777 121.223 0.094 0.000 2.399 124 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 124 L C 0.653 177.521 176.870 -0.003 0.000 1.236 124 L CA -0.647 54.227 54.840 0.055 0.000 1.144 124 L CB -0.285 41.809 42.059 0.058 0.000 1.379 124 L HN 0.144 nan 8.230 nan 0.000 0.414 125 A N 3.196 126.013 122.820 -0.005 0.000 2.264 125 A HA 0.707 5.027 4.320 -0.000 0.000 0.304 125 A C -1.508 176.070 177.584 -0.010 0.000 1.100 125 A CA -1.502 50.501 52.037 -0.057 0.000 0.839 125 A CB 0.069 19.076 19.000 0.010 0.000 1.121 125 A HN 0.551 nan 8.150 nan 0.000 0.496 126 P HA -0.016 nan 4.420 nan 0.000 0.310 126 P C 0.749 178.092 177.300 0.073 0.000 1.512 126 P CA 0.899 64.026 63.100 0.045 0.000 0.753 126 P CB -0.657 31.102 31.700 0.098 0.000 1.608 127 A N -1.224 121.635 122.820 0.066 0.000 2.330 127 A HA -0.124 4.196 4.320 -0.000 0.000 0.207 127 A C 0.862 178.476 177.584 0.049 0.000 1.261 127 A CA 0.623 52.699 52.037 0.066 0.000 0.753 127 A CB -1.274 17.760 19.000 0.056 0.000 0.754 127 A HN 0.466 nan 8.150 nan 0.000 0.512 128 C N 0.599 119.926 119.300 0.044 0.000 2.982 128 C HA 0.327 4.787 4.460 -0.000 0.000 0.372 128 C C -1.721 173.288 174.990 0.032 0.000 1.061 128 C CA -1.214 57.824 59.018 0.033 0.000 1.309 128 C CB 0.243 27.996 27.740 0.022 0.000 1.766 128 C HN 0.380 nan 8.230 nan 0.000 0.504 129 D N 4.314 124.735 120.400 0.035 0.000 2.441 129 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 129 D C 0.711 177.024 176.300 0.022 0.000 1.156 129 D CA 0.363 54.382 54.000 0.032 0.000 0.896 129 D CB 1.438 42.260 40.800 0.037 0.000 1.028 129 D HN 0.655 nan 8.370 nan 0.000 0.509 130 S N 0.663 116.373 115.700 0.017 0.000 2.614 130 S HA -0.018 4.452 4.470 -0.000 0.000 0.251 130 S C 1.618 176.225 174.600 0.012 0.000 1.388 130 S CA -0.300 57.908 58.200 0.012 0.000 0.973 130 S CB 0.168 63.373 63.200 0.008 0.000 0.926 130 S HN 0.522 nan 8.310 nan 0.000 0.580 131 T N -0.622 113.937 114.554 0.009 0.000 3.163 131 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 131 T C 0.480 175.185 174.700 0.007 0.000 1.156 131 T CA 0.577 62.682 62.100 0.008 0.000 1.072 131 T CB -0.860 68.012 68.868 0.006 0.000 0.937 131 T HN 0.843 nan 8.240 nan 0.000 0.528 132 T N -1.421 113.137 114.554 0.008 0.000 3.047 132 T HA 0.592 4.942 4.350 -0.000 0.000 0.340 132 T C -1.122 173.583 174.700 0.007 0.000 1.421 132 T CA -0.878 61.226 62.100 0.007 0.000 1.090 132 T CB 1.885 70.756 68.868 0.005 0.000 1.292 132 T HN 0.029 nan 8.240 nan 0.000 0.480 133 S N 0.746 116.450 115.700 0.008 0.000 2.467 133 S HA 0.336 4.806 4.470 -0.000 0.000 0.320 133 S C 0.043 174.648 174.600 0.008 0.000 0.940 133 S CA -0.570 57.635 58.200 0.007 0.000 0.896 133 S CB 0.586 63.792 63.200 0.011 0.000 1.172 133 S HN 0.893 nan 8.310 nan 0.000 0.450 134 T N 3.146 117.703 114.554 0.005 0.000 3.829 134 T HA 0.015 4.365 4.350 -0.000 0.000 0.251 134 T C 1.366 176.071 174.700 0.008 0.000 1.030 134 T CA 0.678 62.781 62.100 0.006 0.000 0.954 134 T CB -1.566 67.304 68.868 0.003 0.000 1.120 134 T HN 0.972 nan 8.240 nan 0.000 0.633 135 T N -0.202 114.359 114.554 0.012 0.000 2.555 135 T HA -0.178 4.172 4.350 -0.000 0.000 0.272 135 T C 1.074 175.784 174.700 0.017 0.000 0.930 135 T CA 0.325 62.435 62.100 0.017 0.000 3.889 135 T CB -0.749 68.135 68.868 0.027 0.000 0.580 135 T HN 0.330 nan 8.240 nan 0.000 0.213 136 D N 1.534 121.941 120.400 0.011 0.000 2.178 136 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 136 D C 1.196 177.505 176.300 0.015 0.000 0.980 136 D CA 1.499 55.505 54.000 0.011 0.000 0.842 136 D CB 0.189 40.993 40.800 0.006 0.000 0.948 136 D HN 0.768 nan 8.370 nan 0.000 0.472 137 T N -3.143 111.419 114.554 0.013 0.000 2.676 137 T HA 0.676 5.026 4.350 -0.000 0.000 0.269 137 T C -0.472 174.242 174.700 0.023 0.000 0.952 137 T CA -0.976 61.133 62.100 0.016 0.000 1.040 137 T CB 1.674 70.543 68.868 0.001 0.000 1.352 137 T HN -0.243 nan 8.240 nan 0.000 0.554 138 V N 0.985 120.909 119.914 0.017 0.000 2.841 138 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 138 V C -0.767 175.288 176.094 -0.064 0.000 1.090 138 V CA -0.682 61.626 62.300 0.015 0.000 0.930 138 V CB 2.269 34.154 31.823 0.104 0.000 1.014 138 V HN 1.275 nan 8.190 nan 0.000 0.425 139 T N 4.073 118.567 114.554 -0.101 0.000 2.903 139 T HA 0.953 5.303 4.350 -0.000 0.000 0.299 139 T C -0.764 173.816 174.700 -0.200 0.000 1.093 139 T CA -0.708 61.301 62.100 -0.151 0.000 1.002 139 T CB 2.126 70.940 68.868 -0.090 0.000 1.127 139 T HN 0.912 nan 8.240 nan 0.000 0.488 140 L N -1.808 119.278 121.223 -0.228 0.000 3.140 140 L HA 0.970 5.310 4.340 -0.000 0.000 0.297 140 L C -0.310 176.517 176.870 -0.071 0.000 0.958 140 L CA -0.935 53.794 54.840 -0.185 0.000 1.030 140 L CB 0.750 42.601 42.059 -0.346 0.000 1.612 140 L HN 1.143 nan 8.230 nan 0.000 0.363 141 G N -1.608 107.271 108.800 0.133 0.000 2.435 141 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 141 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 141 G C -2.016 173.119 174.900 0.392 0.000 1.240 141 G CA -0.006 45.402 45.100 0.512 0.000 0.872 141 G HN 0.842 nan 8.290 nan 0.000 0.480 142 c N -0.555 118.205 118.600 0.267 0.000 2.626 142 c HA 0.708 5.278 4.570 -0.000 0.000 0.310 142 c C -0.642 173.511 174.090 0.104 0.000 1.191 142 c CA -0.567 55.818 56.329 0.093 0.000 1.517 142 c CB 1.225 43.674 42.510 -0.101 0.000 2.102 142 c HN 0.653 nan 8.230 nan 0.000 0.479 143 L N 4.314 125.616 121.223 0.132 0.000 2.360 143 L HA 0.412 4.752 4.340 -0.000 0.000 0.265 143 L C -0.010 176.974 176.870 0.191 0.000 1.066 143 L CA -0.034 54.915 54.840 0.181 0.000 0.929 143 L CB 0.312 42.514 42.059 0.238 0.000 1.306 143 L HN 0.602 nan 8.230 nan 0.000 0.434 144 V N 3.236 123.219 119.914 0.115 0.000 2.420 144 V HA 0.188 4.308 4.120 -0.000 0.000 0.274 144 V C 0.475 176.739 176.094 0.282 0.000 1.003 144 V CA -0.162 62.194 62.300 0.093 0.000 1.092 144 V CB -0.568 31.204 31.823 -0.085 0.000 1.002 144 V HN 0.732 nan 8.190 nan 0.000 0.473 145 K N 3.982 124.571 120.400 0.315 0.000 2.371 145 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 145 K C 0.505 177.294 176.600 0.315 0.000 0.934 145 K CA 0.001 56.490 56.287 0.337 0.000 0.798 145 K CB 1.929 34.599 32.500 0.284 0.000 1.204 145 K HN 1.023 nan 8.250 nan 0.000 0.427 146 G N 2.726 111.679 108.800 0.255 0.000 2.131 146 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 146 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 146 G C -0.794 174.271 174.900 0.276 0.000 1.000 146 G CA 0.563 45.777 45.100 0.190 0.000 0.680 146 G HN 0.707 nan 8.290 nan 0.000 0.514 147 Y N -2.034 118.388 120.300 0.203 0.000 2.602 147 Y HA 0.855 5.405 4.550 -0.000 0.000 0.330 147 Y C 0.729 176.831 175.900 0.337 0.000 1.114 147 Y CA -1.748 56.534 58.100 0.303 0.000 1.182 147 Y CB 1.137 39.798 38.460 0.335 0.000 1.305 147 Y HN 0.423 nan 8.280 nan 0.000 0.502 148 F N -0.519 119.541 119.950 0.184 0.000 2.300 148 F HA 0.534 5.061 4.527 -0.000 0.000 0.307 148 F C -2.442 173.495 175.800 0.228 0.000 0.847 148 F CA -0.434 57.537 58.000 -0.049 0.000 1.076 148 F CB -0.531 38.383 39.000 -0.143 0.000 1.075 148 F HN 0.417 nan 8.300 nan 0.000 0.702 149 P HA -0.064 nan 4.420 nan 0.000 0.276 149 P C 0.040 177.339 177.300 -0.001 0.000 1.286 149 P CA 0.297 63.369 63.100 -0.047 0.000 0.883 149 P CB 0.207 32.121 31.700 0.356 0.000 1.125 150 E N 0.055 120.277 120.200 0.037 0.000 2.552 150 E HA -0.103 4.247 4.350 -0.000 0.000 0.269 150 E C -1.862 174.752 176.600 0.023 0.000 1.287 150 E CA -0.457 55.958 56.400 0.026 0.000 1.120 150 E CB -1.101 28.628 29.700 0.048 0.000 1.010 150 E HN 0.343 nan 8.360 nan 0.000 0.489 151 P HA -0.056 nan 4.420 nan 0.000 0.269 151 P C -0.680 176.547 177.300 -0.122 0.000 1.217 151 P CA 0.190 63.260 63.100 -0.050 0.000 0.783 151 P CB 0.482 32.156 31.700 -0.043 0.000 0.898 152 V N -2.124 117.666 119.914 -0.207 0.000 3.158 152 V HA 0.877 4.997 4.120 -0.000 0.000 0.315 152 V C -0.394 175.596 176.094 -0.174 0.000 1.148 152 V CA -0.712 61.420 62.300 -0.280 0.000 1.042 152 V CB 1.718 33.190 31.823 -0.585 0.000 1.101 152 V HN 0.630 nan 8.190 nan 0.000 0.448 153 T N 0.054 114.520 114.554 -0.146 0.000 2.856 153 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 153 T C -0.790 173.825 174.700 -0.141 0.000 1.008 153 T CA -0.309 61.724 62.100 -0.111 0.000 0.997 153 T CB 1.403 70.228 68.868 -0.072 0.000 0.992 153 T HN 1.070 nan 8.240 nan 0.000 0.454 163 S N -1.338 114.405 115.700 0.071 0.000 3.682 163 S HA -0.113 4.357 4.470 -0.000 0.000 0.354 163 S C 1.353 175.982 174.600 0.048 0.000 1.034 163 S CA 1.633 59.857 58.200 0.040 0.000 1.084 163 S CB -2.012 61.206 63.200 0.031 0.000 0.903 163 S HN 1.290 nan 8.310 nan 0.000 0.470 164 G N 0.510 109.352 108.800 0.070 0.000 2.320 164 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.242 164 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.242 164 G C 1.285 176.224 174.900 0.066 0.000 1.033 164 G CA 1.100 46.238 45.100 0.063 0.000 0.620 164 G HN 2.021 nan 8.290 nan 0.000 0.517 165 A N 0.099 122.959 122.820 0.068 0.000 1.940 165 A HA 0.156 4.476 4.320 -0.000 0.000 0.221 165 A C 1.451 179.071 177.584 0.060 0.000 1.190 165 A CA 1.769 53.841 52.037 0.059 0.000 0.647 165 A CB -0.283 18.756 19.000 0.065 0.000 0.821 165 A HN 1.050 nan 8.150 nan 0.000 0.457 166 L N 0.068 121.343 121.223 0.088 0.000 2.270 166 L HA 0.255 4.595 4.340 -0.000 0.000 0.286 166 L C 0.809 177.716 176.870 0.062 0.000 1.059 166 L CA -0.296 54.583 54.840 0.064 0.000 0.839 166 L CB 1.303 43.404 42.059 0.070 0.000 1.221 166 L HN 0.160 nan 8.230 nan 0.000 0.431 167 T N -1.117 113.450 114.554 0.022 0.000 2.978 167 T HA 0.078 4.428 4.350 -0.000 0.000 0.248 167 T C 0.668 175.348 174.700 -0.033 0.000 1.018 167 T CA 0.081 62.185 62.100 0.007 0.000 1.026 167 T CB 0.437 69.307 68.868 0.003 0.000 1.032 167 T HN 0.486 nan 8.240 nan 0.000 0.485 168 S N 1.317 116.995 115.700 -0.037 0.000 2.462 168 S HA 0.688 5.157 4.470 -0.000 0.000 0.294 168 S C 0.500 175.062 174.600 -0.064 0.000 1.144 168 S CA -0.435 57.733 58.200 -0.052 0.000 1.088 168 S CB 1.374 64.555 63.200 -0.031 0.000 1.009 168 S HN 0.733 nan 8.310 nan 0.000 0.484 172 H N 1.647 120.689 119.070 -0.046 0.000 2.562 172 H HA 0.197 4.753 4.556 -0.000 0.000 0.230 172 H C -0.438 174.726 175.328 -0.272 0.000 1.415 172 H CA -0.321 55.597 56.048 -0.216 0.000 1.454 172 H CB 1.594 31.208 29.762 -0.247 0.000 1.716 172 H HN 0.561 nan 8.280 nan 0.000 0.538 173 T N 2.958 117.470 114.554 -0.071 0.000 2.750 173 T HA 0.116 4.466 4.350 -0.000 0.000 0.286 173 T C 0.646 175.297 174.700 -0.081 0.000 0.911 173 T CA 0.090 62.214 62.100 0.040 0.000 1.130 173 T CB -0.375 68.523 68.868 0.050 0.000 0.873 173 T HN 0.116 nan 8.240 nan 0.000 0.536 174 F N 4.788 124.793 119.950 0.091 0.000 2.373 174 F HA 0.407 4.934 4.527 -0.000 0.000 0.302 174 F C -1.516 174.309 175.800 0.043 0.000 1.247 174 F CA -2.178 55.863 58.000 0.068 0.000 1.169 174 F CB -0.244 38.798 39.000 0.070 0.000 1.309 174 F HN 0.324 nan 8.300 nan 0.000 0.537 175 P HA 0.272 nan 4.420 nan 0.000 0.282 175 P C -0.791 176.566 177.300 0.095 0.000 1.259 175 P CA -0.587 62.575 63.100 0.104 0.000 0.826 175 P CB 0.975 32.713 31.700 0.063 0.000 1.064 176 S N -0.386 115.323 115.700 0.015 0.000 2.658 176 S HA 0.345 4.815 4.470 -0.000 0.000 0.249 176 S C 0.155 174.754 174.600 -0.003 0.000 1.363 176 S CA 0.112 58.295 58.200 -0.027 0.000 0.964 176 S CB -0.238 62.766 63.200 -0.327 0.000 0.973 176 S HN 0.554 nan 8.310 nan 0.000 0.588 177 V N -1.117 118.819 119.914 0.036 0.000 2.839 177 V HA 0.285 4.405 4.120 -0.000 0.000 0.284 177 V C -0.886 175.382 176.094 0.290 0.000 1.397 177 V CA -0.815 61.557 62.300 0.121 0.000 0.938 177 V CB 1.081 32.964 31.823 0.100 0.000 1.112 177 V HN 0.736 nan 8.190 nan 0.000 0.443 178 L N 4.954 126.367 121.223 0.316 0.000 2.515 178 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 178 L C 0.011 176.951 176.870 0.117 0.000 1.131 178 L CA 0.234 55.236 54.840 0.270 0.000 0.905 178 L CB 0.078 42.275 42.059 0.229 0.000 1.246 178 L HN 0.943 nan 8.230 nan 0.000 0.463 179 H N 4.922 124.008 119.070 0.027 0.000 2.638 179 H HA 0.249 4.805 4.556 -0.000 0.000 0.242 179 H C 0.120 175.433 175.328 -0.025 0.000 1.610 179 H CA 0.138 56.190 56.048 0.006 0.000 1.275 179 H CB 0.136 29.907 29.762 0.015 0.000 1.583 179 H HN 0.862 nan 8.280 nan 0.000 0.556 184 L N 1.111 122.245 121.223 -0.149 0.000 2.661 184 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 184 L C -1.090 175.683 176.870 -0.161 0.000 0.956 184 L CA -0.906 53.848 54.840 -0.144 0.000 0.918 184 L CB 1.842 43.872 42.059 -0.048 0.000 1.280 184 L HN 0.063 nan 8.230 nan 0.000 0.416 185 Y N 1.657 121.775 120.300 -0.305 0.000 2.377 185 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 185 Y C 0.765 176.258 175.900 -0.679 0.000 1.108 185 Y CA -0.205 57.535 58.100 -0.599 0.000 1.308 185 Y CB 1.429 39.293 38.460 -0.993 0.000 1.216 185 Y HN 0.391 nan 8.280 nan 0.000 0.518 186 S N 2.979 118.733 115.700 0.090 0.000 2.599 186 S HA 0.829 5.299 4.470 -0.000 0.000 0.287 186 S C -1.579 173.240 174.600 0.367 0.000 1.105 186 S CA -0.712 57.689 58.200 0.336 0.000 0.899 186 S CB 2.177 65.515 63.200 0.229 0.000 1.100 186 S HN 0.507 nan 8.310 nan 0.000 0.482 187 L N 1.360 122.793 121.223 0.351 0.000 2.672 187 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 187 L C -0.929 176.047 176.870 0.177 0.000 0.946 187 L CA -0.109 54.874 54.840 0.239 0.000 0.889 187 L CB 1.614 43.822 42.059 0.249 0.000 1.441 187 L HN 0.719 nan 8.230 nan 0.000 0.418 188 S N 1.349 117.150 115.700 0.169 0.000 2.767 188 S HA 0.902 5.372 4.470 -0.000 0.000 0.300 188 S C -0.459 174.320 174.600 0.298 0.000 1.123 188 S CA -0.363 57.943 58.200 0.176 0.000 0.992 188 S CB 1.564 64.818 63.200 0.091 0.000 1.138 188 S HN 0.976 nan 8.310 nan 0.000 0.550 189 S N 0.344 116.256 115.700 0.354 0.000 2.614 189 S HA 0.462 4.932 4.470 -0.000 0.000 0.259 189 S C -0.622 174.338 174.600 0.599 0.000 1.118 189 S CA -0.548 57.943 58.200 0.485 0.000 1.065 189 S CB 0.799 64.213 63.200 0.357 0.000 1.121 189 S HN 0.625 nan 8.310 nan 0.000 0.458 190 S N 1.883 117.889 115.700 0.511 0.000 2.626 190 S HA 0.746 5.215 4.470 -0.000 0.000 0.257 190 S C -0.498 174.094 174.600 -0.013 0.000 1.288 190 S CA -0.081 58.282 58.200 0.271 0.000 0.980 190 S CB 1.267 64.657 63.200 0.318 0.000 0.975 190 S HN 1.469 nan 8.310 nan 0.000 0.577 191 V N 1.901 121.662 119.914 -0.255 0.000 2.850 191 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 191 V C -1.170 174.722 176.094 -0.336 0.000 1.467 191 V CA -0.389 61.599 62.300 -0.520 0.000 0.926 191 V CB 1.424 32.425 31.823 -1.369 0.000 1.131 191 V HN 0.904 nan 8.190 nan 0.000 0.453 192 T N 6.243 120.690 114.554 -0.179 0.000 2.859 192 T HA 0.872 5.222 4.350 -0.000 0.000 0.281 192 T C -0.363 174.282 174.700 -0.092 0.000 1.005 192 T CA -0.210 61.822 62.100 -0.113 0.000 1.025 192 T CB 1.629 70.472 68.868 -0.042 0.000 0.977 192 T HN 1.591 nan 8.240 nan 0.000 0.458 193 V N 0.033 119.914 119.914 -0.056 0.000 3.178 193 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 193 V C -3.212 172.893 176.094 0.018 0.000 1.262 193 V CA -3.050 59.241 62.300 -0.015 0.000 1.030 193 V CB 1.581 33.407 31.823 0.004 0.000 1.074 193 V HN 0.522 nan 8.190 nan 0.000 0.438 194 P HA 0.287 nan 4.420 nan 0.000 0.272 194 P C 0.886 178.218 177.300 0.053 0.000 1.254 194 P CA 0.321 63.439 63.100 0.031 0.000 0.795 194 P CB 0.497 32.211 31.700 0.024 0.000 1.022 195 S N -0.208 115.519 115.700 0.046 0.000 2.426 195 S HA -0.115 4.355 4.470 -0.000 0.000 0.220 195 S C 0.940 175.573 174.600 0.055 0.000 1.040 195 S CA 1.689 59.922 58.200 0.056 0.000 1.094 195 S CB -1.125 62.096 63.200 0.035 0.000 1.072 195 S HN 0.684 nan 8.310 nan 0.000 0.415 199 W N 4.676 125.967 121.300 -0.014 0.000 2.413 199 W HA 0.241 4.901 4.660 -0.000 0.000 0.315 199 W C -2.106 174.416 176.519 0.004 0.000 1.186 199 W CA 1.385 58.726 57.345 -0.007 0.000 1.326 199 W CB -1.422 28.027 29.460 -0.018 0.000 1.153 199 W HN 0.151 nan 8.180 nan 0.000 0.489 203 Q N 4.251 124.016 119.800 -0.059 0.000 2.288 203 Q HA 0.232 4.572 4.340 -0.000 0.000 0.258 203 Q C -2.463 173.625 176.000 0.147 0.000 0.957 203 Q CA -2.163 53.670 55.803 0.050 0.000 0.919 203 Q CB 1.227 30.021 28.738 0.095 0.000 1.185 203 Q HN 0.042 nan 8.270 nan 0.000 0.408 204 P HA 0.030 nan 4.420 nan 0.000 0.269 204 P C -0.921 176.532 177.300 0.256 0.000 1.263 204 P CA 0.004 63.221 63.100 0.196 0.000 0.813 204 P CB 0.261 32.033 31.700 0.120 0.000 0.868 205 I N 4.645 125.440 120.570 0.375 0.000 2.328 205 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 205 I C 1.168 177.488 176.117 0.337 0.000 1.012 205 I CA -0.382 61.098 61.300 0.300 0.000 1.195 205 I CB 0.912 39.004 38.000 0.154 0.000 1.350 205 I HN 0.325 nan 8.210 nan 0.000 0.464 209 N N 2.535 121.036 118.700 -0.333 0.000 2.400 209 N HA 0.355 5.095 4.740 -0.000 0.000 0.278 209 N C 0.477 175.846 175.510 -0.236 0.000 1.247 209 N CA 0.049 52.975 53.050 -0.207 0.000 0.970 209 N CB 0.635 39.053 38.487 -0.115 0.000 1.312 209 N HN 0.752 nan 8.380 nan 0.000 0.488 210 V N -0.100 119.681 119.914 -0.223 0.000 2.953 210 V HA 0.817 4.937 4.120 -0.000 0.000 0.304 210 V C 0.667 176.685 176.094 -0.127 0.000 1.073 210 V CA -0.988 61.193 62.300 -0.198 0.000 1.064 210 V CB 1.020 32.729 31.823 -0.190 0.000 1.047 210 V HN 0.732 nan 8.190 nan 0.000 0.478 211 A N 1.337 124.091 122.820 -0.110 0.000 2.555 211 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 211 A C -1.159 176.416 177.584 -0.016 0.000 1.060 211 A CA -0.513 51.493 52.037 -0.052 0.000 0.710 211 A CB 1.257 20.227 19.000 -0.050 0.000 1.282 211 A HN 1.117 nan 8.150 nan 0.000 0.399 212 H N 3.983 122.999 119.070 -0.091 0.000 2.840 212 H HA 0.452 5.008 4.556 -0.000 0.000 0.340 212 H C -2.066 173.245 175.328 -0.029 0.000 1.004 212 H CA -2.228 53.771 56.048 -0.081 0.000 1.288 212 H CB 2.612 32.318 29.762 -0.094 0.000 1.607 212 H HN 0.387 nan 8.280 nan 0.000 0.522 213 P HA -0.179 nan 4.420 nan 0.000 0.223 213 P C 1.066 178.423 177.300 0.095 0.000 1.144 213 P CA 1.222 64.437 63.100 0.190 0.000 0.783 213 P CB 0.124 31.924 31.700 0.167 0.000 0.771 214 A N 0.716 123.504 122.820 -0.053 0.000 2.934 214 A HA -0.166 4.154 4.320 -0.000 0.000 0.186 214 A C 1.852 179.318 177.584 -0.195 0.000 0.968 214 A CA 1.906 53.715 52.037 -0.381 0.000 1.058 214 A CB -1.520 16.731 19.000 -1.249 0.000 0.780 214 A HN 0.220 nan 8.150 nan 0.000 0.567 215 S N -0.032 115.527 115.700 -0.235 0.000 2.979 215 S HA 0.389 4.859 4.470 -0.000 0.000 0.210 215 S C -0.022 174.529 174.600 -0.082 0.000 1.364 215 S CA 0.470 58.604 58.200 -0.111 0.000 1.208 215 S CB -1.030 62.116 63.200 -0.089 0.000 1.167 215 S HN 0.783 nan 8.310 nan 0.000 0.519 216 S N 2.003 117.666 115.700 -0.061 0.000 3.336 216 S HA -0.149 4.321 4.470 -0.000 0.000 0.362 216 S C 0.414 174.993 174.600 -0.035 0.000 0.941 216 S CA 0.984 59.166 58.200 -0.031 0.000 1.297 216 S CB -1.772 61.416 63.200 -0.020 0.000 0.915 216 S HN 0.846 nan 8.310 nan 0.000 0.527 217 T N -0.038 114.494 114.554 -0.037 0.000 3.162 217 T HA 0.328 4.678 4.350 -0.000 0.000 0.316 217 T C -0.098 174.590 174.700 -0.021 0.000 1.182 217 T CA -0.790 61.293 62.100 -0.029 0.000 1.015 217 T CB 0.318 69.171 68.868 -0.025 0.000 1.089 217 T HN 0.306 nan 8.240 nan 0.000 0.646 218 K N 3.083 123.465 120.400 -0.030 0.000 2.263 218 K HA 0.407 4.727 4.320 -0.000 0.000 0.282 218 K C -0.519 176.050 176.600 -0.052 0.000 1.089 218 K CA -0.603 55.660 56.287 -0.039 0.000 0.907 218 K CB 1.273 33.754 32.500 -0.031 0.000 1.148 218 K HN 0.410 nan 8.250 nan 0.000 0.470 219 V N 2.006 121.875 119.914 -0.074 0.000 2.435 219 V HA 0.230 4.350 4.120 -0.000 0.000 0.290 219 V C -0.249 175.783 176.094 -0.103 0.000 1.030 219 V CA -0.853 61.393 62.300 -0.090 0.000 0.881 219 V CB 1.632 33.387 31.823 -0.113 0.000 0.983 219 V HN 0.575 nan 8.190 nan 0.000 0.445 220 D N 3.288 123.639 120.400 -0.082 0.000 2.412 220 D HA 0.297 4.937 4.640 -0.000 0.000 0.276 220 D C -0.265 176.001 176.300 -0.058 0.000 1.196 220 D CA -0.515 53.441 54.000 -0.074 0.000 0.905 220 D CB 0.998 41.773 40.800 -0.040 0.000 1.081 220 D HN 0.292 nan 8.370 nan 0.000 0.502 221 K N 1.379 121.728 120.400 -0.086 0.000 2.297 221 K HA 0.195 4.515 4.320 -0.000 0.000 0.286 221 K C 0.561 177.171 176.600 0.016 0.000 1.053 221 K CA -0.266 55.992 56.287 -0.049 0.000 0.940 221 K CB 1.835 34.287 32.500 -0.080 0.000 1.019 221 K HN 0.241 nan 8.250 nan 0.000 0.475 226 E N 6.948 127.367 120.200 0.366 0.000 2.288 226 E HA 0.855 5.204 4.350 -0.000 0.000 0.268 226 E C -2.790 174.020 176.600 0.350 0.000 0.885 226 E CA -1.759 54.854 56.400 0.354 0.000 0.767 226 E CB 1.511 31.321 29.700 0.183 0.000 1.220 226 E HN 0.147 nan 8.360 nan 0.000 0.427 227 P HA 0.407 nan 4.420 nan 0.000 0.284 227 P C -0.983 176.394 177.300 0.128 0.000 1.287 227 P CA -0.886 62.366 63.100 0.252 0.000 0.824 227 P CB 1.274 33.106 31.700 0.220 0.000 1.180 228 R N 0.000 120.564 120.500 0.106 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.141 56.100 0.069 0.000 0.921 228 R CB 0.000 30.340 30.300 0.067 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535