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 2htk_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.343 62.300 0.072 0.000 1.235 2 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 3 R N 3.189 123.763 120.500 0.123 0.000 2.560 3 R HA 0.765 5.106 4.340 0.001 0.000 0.267 3 R C -2.063 174.313 176.300 0.128 0.000 1.150 3 R CA -0.603 55.550 56.100 0.089 0.000 0.997 3 R CB 1.864 32.205 30.300 0.069 0.000 1.250 3 R HN 0.932 nan 8.270 nan 0.000 0.433 4 L N 4.761 126.036 121.223 0.088 0.000 2.305 4 L HA 0.504 4.844 4.340 0.001 0.000 0.284 4 L C -0.655 176.256 176.870 0.068 0.000 1.013 4 L CA -0.741 54.148 54.840 0.082 0.000 0.819 4 L CB 1.854 43.947 42.059 0.058 0.000 1.227 4 L HN 0.384 nan 8.230 nan 0.000 0.417 5 L N 5.659 126.911 121.223 0.048 0.000 2.502 5 L HA 0.318 4.658 4.340 0.001 0.000 0.247 5 L C 0.010 176.914 176.870 0.056 0.000 1.180 5 L CA -0.312 54.559 54.840 0.052 0.000 0.956 5 L CB 0.803 42.880 42.059 0.031 0.000 1.282 5 L HN 0.684 nan 8.230 nan 0.000 0.470 6 E N 2.021 122.280 120.200 0.099 0.000 2.366 6 E HA 0.411 4.762 4.350 0.001 0.000 0.266 6 E C -0.553 176.122 176.600 0.126 0.000 1.051 6 E CA -0.178 56.315 56.400 0.155 0.000 0.884 6 E CB 1.834 31.708 29.700 0.290 0.000 1.006 6 E HN 0.473 nan 8.360 nan 0.000 0.417 7 S N 0.161 115.930 115.700 0.115 0.000 2.790 7 S HA 0.659 5.129 4.470 0.001 0.000 0.292 7 S C 0.645 175.274 174.600 0.048 0.000 1.197 7 S CA -0.193 58.045 58.200 0.063 0.000 0.851 7 S CB 1.044 64.266 63.200 0.036 0.000 1.217 7 S HN 1.214 nan 8.310 nan 0.000 0.526 8 G N -0.701 108.109 108.800 0.017 0.000 2.175 8 G HA2 0.061 4.022 3.960 0.001 0.000 0.244 8 G HA3 0.061 4.022 3.960 0.001 0.000 0.244 8 G C 0.667 175.549 174.900 -0.029 0.000 0.982 8 G CA 0.294 45.396 45.100 0.003 0.000 0.641 8 G HN 1.500 nan 8.290 nan 0.000 0.527 9 G N -1.282 107.497 108.800 -0.035 0.000 2.535 9 G HA2 0.864 4.825 3.960 0.001 0.000 0.303 9 G HA3 0.864 4.825 3.960 0.001 0.000 0.303 9 G C 0.729 175.603 174.900 -0.044 0.000 1.237 9 G CA 0.911 45.978 45.100 -0.055 0.000 0.986 9 G HN 1.724 nan 8.290 nan 0.000 0.494 10 G N -1.412 107.364 108.800 -0.039 0.000 2.272 10 G HA2 0.299 4.259 3.960 0.001 0.000 0.068 10 G HA3 0.299 4.259 3.960 0.001 0.000 0.068 10 G C -1.371 173.526 174.900 -0.005 0.000 1.073 10 G CA -0.076 45.004 45.100 -0.034 0.000 1.154 10 G HN 1.219 nan 8.290 nan 0.000 0.429 11 L N 1.608 122.845 121.223 0.023 0.000 2.282 11 L HA 0.776 5.116 4.340 0.001 0.000 0.288 11 L C 0.152 177.052 176.870 0.050 0.000 1.033 11 L CA -0.692 54.191 54.840 0.071 0.000 0.807 11 L CB 1.513 43.655 42.059 0.139 0.000 1.209 11 L HN 1.197 nan 8.230 nan 0.000 0.423 12 V N 1.713 121.658 119.914 0.052 0.000 2.925 12 V HA 0.563 4.683 4.120 0.001 0.000 0.311 12 V C -0.559 175.559 176.094 0.039 0.000 1.104 12 V CA -0.965 61.352 62.300 0.028 0.000 0.954 12 V CB 1.595 33.416 31.823 -0.003 0.000 1.022 12 V HN 0.765 nan 8.190 nan 0.000 0.427 13 Q N 2.583 122.397 119.800 0.024 0.000 2.314 13 Q HA 0.356 4.697 4.340 0.001 0.000 0.258 13 Q C -2.444 173.562 176.000 0.011 0.000 0.954 13 Q CA -1.586 54.230 55.803 0.021 0.000 0.890 13 Q CB 0.998 29.743 28.738 0.011 0.000 1.210 13 Q HN 0.548 nan 8.270 nan 0.000 0.410 14 P HA -0.131 nan 4.420 nan 0.000 0.261 14 P C 0.546 177.840 177.300 -0.009 0.000 1.173 14 P CA 1.312 64.416 63.100 0.006 0.000 0.760 14 P CB 0.273 31.979 31.700 0.009 0.000 0.783 15 G N 1.896 110.684 108.800 -0.019 0.000 2.179 15 G HA2 -0.188 3.772 3.960 0.001 0.000 0.260 15 G HA3 -0.188 3.772 3.960 0.001 0.000 0.260 15 G C 0.699 175.577 174.900 -0.037 0.000 0.977 15 G CA -0.018 45.063 45.100 -0.031 0.000 0.641 15 G HN 0.876 nan 8.290 nan 0.000 0.533 16 G N -0.297 108.484 108.800 -0.032 0.000 2.489 16 G HA2 0.691 4.651 3.960 0.001 0.000 0.271 16 G HA3 0.691 4.651 3.960 0.001 0.000 0.271 16 G C 0.293 175.162 174.900 -0.052 0.000 1.427 16 G CA 0.880 45.958 45.100 -0.036 0.000 1.057 16 G HN 1.844 nan 8.290 nan 0.000 0.532 17 S N -1.159 114.509 115.700 -0.054 0.000 2.603 17 S HA 0.558 5.029 4.470 0.001 0.000 0.274 17 S C -0.825 173.733 174.600 -0.069 0.000 1.168 17 S CA -0.803 57.355 58.200 -0.071 0.000 0.963 17 S CB 1.007 64.163 63.200 -0.073 0.000 1.078 17 S HN 1.310 nan 8.310 nan 0.000 0.477 18 L N 0.076 121.246 121.223 -0.090 0.000 2.354 18 L HA 0.796 5.137 4.340 0.001 0.000 0.264 18 L C -0.845 175.958 176.870 -0.112 0.000 1.008 18 L CA -0.909 53.876 54.840 -0.091 0.000 0.819 18 L CB 2.006 44.007 42.059 -0.097 0.000 1.339 18 L HN 0.765 nan 8.230 nan 0.000 0.420 19 K N 3.480 123.833 120.400 -0.079 0.000 2.367 19 K HA 0.561 4.881 4.320 0.001 0.000 0.263 19 K C -1.361 175.219 176.600 -0.034 0.000 1.000 19 K CA -0.594 55.661 56.287 -0.054 0.000 0.891 19 K CB 1.199 33.691 32.500 -0.013 0.000 1.117 19 K HN 0.736 nan 8.250 nan 0.000 0.443 20 L N 2.743 123.901 121.223 -0.109 0.000 2.326 20 L HA 0.326 4.667 4.340 0.001 0.000 0.278 20 L C -0.221 176.716 176.870 0.111 0.000 1.092 20 L CA -0.515 54.268 54.840 -0.094 0.000 0.810 20 L CB 1.721 43.551 42.059 -0.381 0.000 1.153 20 L HN 0.578 nan 8.230 nan 0.000 0.439 21 S N 1.465 117.260 115.700 0.160 0.000 2.502 21 S HA 0.363 4.833 4.470 0.001 0.000 0.304 21 S C -0.830 173.849 174.600 0.132 0.000 1.097 21 S CA -0.633 57.626 58.200 0.097 0.000 1.045 21 S CB 1.682 64.909 63.200 0.046 0.000 1.019 21 S HN 0.716 nan 8.310 nan 0.000 0.481 22 c N 3.967 122.620 118.600 0.089 0.000 2.281 22 c HA 0.828 5.399 4.570 0.001 0.000 0.323 22 c C 0.334 174.345 174.090 -0.132 0.000 1.270 22 c CA -0.504 55.836 56.329 0.017 0.000 1.559 22 c CB -1.257 41.204 42.510 -0.083 0.000 2.239 22 c HN 0.945 nan 8.230 nan 0.000 0.488 23 A N 5.171 127.927 122.820 -0.107 0.000 2.260 23 A HA 0.792 5.112 4.320 0.001 0.000 0.308 23 A C 0.195 177.692 177.584 -0.145 0.000 1.254 23 A CA 0.001 51.936 52.037 -0.170 0.000 0.874 23 A CB 0.542 19.474 19.000 -0.114 0.000 1.153 23 A HN 1.719 nan 8.150 nan 0.000 0.527 24 A N 2.394 125.051 122.820 -0.272 0.000 2.325 24 A HA 0.890 5.210 4.320 0.001 0.000 0.333 24 A C 0.143 177.600 177.584 -0.210 0.000 1.155 24 A CA 0.089 52.030 52.037 -0.160 0.000 0.814 24 A CB 0.839 19.717 19.000 -0.204 0.000 1.206 24 A HN 2.117 nan 8.150 nan 0.000 0.482 25 S N -0.368 115.315 115.700 -0.029 0.000 2.543 25 S HA 0.674 5.144 4.470 0.001 0.000 0.274 25 S C 0.150 174.845 174.600 0.157 0.000 1.149 25 S CA 0.147 58.322 58.200 -0.041 0.000 0.866 25 S CB 1.026 64.214 63.200 -0.020 0.000 1.111 25 S HN 2.644 nan 8.310 nan 0.000 0.457 26 G N 0.453 109.322 108.800 0.115 0.000 2.179 26 G HA2 0.045 4.006 3.960 0.001 0.000 0.220 26 G HA3 0.045 4.006 3.960 0.001 0.000 0.220 26 G C -0.311 174.796 174.900 0.344 0.000 0.990 26 G CA 0.269 45.495 45.100 0.211 0.000 0.646 26 G HN 2.084 nan 8.290 nan 0.000 0.517 27 F N -1.028 118.967 119.950 0.076 0.000 2.665 27 F HA 0.692 5.219 4.527 0.000 0.000 0.308 27 F C -0.871 175.042 175.800 0.189 0.000 1.112 27 F CA -2.211 55.868 58.000 0.132 0.000 0.972 27 F CB 0.690 39.774 39.000 0.139 0.000 1.295 27 F HN -0.049 nan 8.300 nan 0.000 0.440 28 D N 2.037 122.560 120.400 0.205 0.000 2.389 28 D HA -0.035 4.605 4.640 0.001 0.000 0.263 28 D C 0.522 176.911 176.300 0.149 0.000 1.255 28 D CA 0.557 54.622 54.000 0.109 0.000 0.914 28 D CB 0.195 41.065 40.800 0.116 0.000 1.116 28 D HN 0.633 nan 8.370 nan 0.000 0.502 29 Y N 3.108 123.297 120.300 -0.185 0.000 2.439 29 Y HA -0.043 4.507 4.550 0.001 0.000 0.292 29 Y C 0.893 176.838 175.900 0.077 0.000 1.130 29 Y CA 0.455 58.449 58.100 -0.177 0.000 1.254 29 Y CB 0.050 38.339 38.460 -0.286 0.000 1.000 29 Y HN 0.232 nan 8.280 nan 0.000 0.554 30 S N 0.454 116.159 115.700 0.008 0.000 2.633 30 S HA 0.183 4.653 4.470 0.001 0.000 0.257 30 S C 0.641 175.241 174.600 -0.000 0.000 1.265 30 S CA -0.097 58.078 58.200 -0.041 0.000 0.980 30 S CB 0.716 63.912 63.200 -0.007 0.000 1.017 30 S HN 0.373 nan 8.310 nan 0.000 0.577 31 R N -1.991 118.492 120.500 -0.029 0.000 3.902 31 R HA -0.207 4.133 4.340 0.001 0.000 0.445 31 R C -0.834 175.454 176.300 -0.020 0.000 0.709 31 R CA 1.713 57.780 56.100 -0.054 0.000 1.607 31 R CB -1.825 28.387 30.300 -0.147 0.000 2.233 31 R HN 0.731 nan 8.270 nan 0.000 0.430 32 Y N -0.470 119.912 120.300 0.137 0.000 2.331 32 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 32 Y C 0.439 176.433 175.900 0.157 0.000 0.992 32 Y CA -1.223 57.020 58.100 0.238 0.000 1.121 32 Y CB 0.929 39.538 38.460 0.250 0.000 1.184 32 Y HN -0.089 nan 8.280 nan 0.000 0.469 33 W N 4.913 126.389 121.300 0.293 0.000 2.216 33 W HA 0.309 4.969 4.660 0.000 0.000 0.326 33 W C -0.467 176.110 176.519 0.097 0.000 1.319 33 W CA -0.432 56.984 57.345 0.119 0.000 1.213 33 W CB 0.387 29.877 29.460 0.050 0.000 1.171 33 W HN 0.199 nan 8.180 nan 0.000 0.557 34 M N 2.391 122.107 119.600 0.192 0.000 2.598 34 M HA 0.470 4.950 4.480 0.001 0.000 0.317 34 M C -0.244 176.119 176.300 0.106 0.000 1.179 34 M CA -0.979 54.377 55.300 0.095 0.000 0.936 34 M CB 1.668 34.274 32.600 0.011 0.000 1.713 34 M HN 0.330 nan 8.290 nan 0.000 0.460 35 S N 0.304 116.015 115.700 0.018 0.000 2.618 35 S HA 0.780 5.250 4.470 0.001 0.000 0.277 35 S C -2.340 172.190 174.600 -0.118 0.000 1.138 35 S CA -0.550 57.729 58.200 0.132 0.000 0.844 35 S CB 1.211 64.678 63.200 0.444 0.000 1.127 35 S HN 0.596 nan 8.310 nan 0.000 0.474 36 W N 1.769 123.124 121.300 0.092 0.000 2.656 36 W HA 0.702 5.363 4.660 0.001 0.000 0.327 36 W C -1.060 175.443 176.519 -0.027 0.000 1.041 36 W CA -0.545 56.815 57.345 0.025 0.000 1.229 36 W CB 1.878 31.326 29.460 -0.020 0.000 1.397 36 W HN 0.418 nan 8.180 nan 0.000 0.479 37 V N 4.138 124.224 119.914 0.286 0.000 2.709 37 V HA 0.586 4.707 4.120 0.001 0.000 0.308 37 V C -0.266 175.959 176.094 0.219 0.000 1.062 37 V CA -1.231 61.178 62.300 0.181 0.000 0.901 37 V CB 1.871 33.703 31.823 0.015 0.000 1.003 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 3.179 123.692 120.500 0.022 0.000 2.832 38 R HA 0.816 5.156 4.340 0.001 0.000 0.271 38 R C -0.933 175.315 176.300 -0.086 0.000 0.996 38 R CA -0.859 55.086 56.100 -0.257 0.000 0.977 38 R CB 2.181 31.991 30.300 -0.816 0.000 1.168 38 R HN 0.635 nan 8.270 nan 0.000 0.482 39 Q N 1.836 121.547 119.800 -0.149 0.000 2.444 39 Q HA 0.392 4.732 4.340 0.001 0.000 0.251 39 Q C -1.403 174.555 176.000 -0.071 0.000 0.939 39 Q CA -0.577 55.214 55.803 -0.021 0.000 0.740 39 Q CB 2.051 30.866 28.738 0.128 0.000 1.308 39 Q HN 0.867 nan 8.270 nan 0.000 0.461 40 A N 4.822 127.615 122.820 -0.046 0.000 2.462 40 A HA 0.432 4.753 4.320 0.001 0.000 0.243 40 A C -2.238 175.349 177.584 0.005 0.000 1.076 40 A CA -0.940 51.086 52.037 -0.019 0.000 0.773 40 A CB -0.186 18.818 19.000 0.007 0.000 1.010 40 A HN 0.546 nan 8.150 nan 0.000 0.493 41 P HA 0.054 nan 4.420 nan 0.000 0.259 41 P C 1.213 178.531 177.300 0.029 0.000 1.155 41 P CA 2.228 65.342 63.100 0.024 0.000 0.759 41 P CB 0.234 31.956 31.700 0.038 0.000 0.753 42 G N 2.559 111.376 108.800 0.028 0.000 2.353 42 G HA2 -0.321 3.639 3.960 0.001 0.000 0.258 42 G HA3 -0.321 3.639 3.960 0.001 0.000 0.258 42 G C 0.423 175.337 174.900 0.024 0.000 1.013 42 G CA 0.595 45.712 45.100 0.027 0.000 0.622 42 G HN 0.540 nan 8.290 nan 0.000 0.535 43 K N 0.229 120.644 120.400 0.025 0.000 2.520 43 K HA 0.599 4.919 4.320 0.001 0.000 0.256 43 K C 1.310 177.926 176.600 0.027 0.000 1.033 43 K CA -0.326 55.976 56.287 0.026 0.000 1.007 43 K CB 0.509 33.026 32.500 0.029 0.000 1.330 43 K HN 0.263 nan 8.250 nan 0.000 0.507 44 G N 0.016 108.835 108.800 0.031 0.000 2.641 44 G HA2 0.445 4.405 3.960 0.001 0.000 0.239 44 G HA3 0.445 4.405 3.960 0.001 0.000 0.239 44 G C -0.884 174.047 174.900 0.052 0.000 1.402 44 G CA -0.808 44.312 45.100 0.033 0.000 1.046 44 G HN 0.286 nan 8.290 nan 0.000 0.565 45 L N 0.813 122.073 121.223 0.063 0.000 2.282 45 L HA 0.436 4.777 4.340 0.001 0.000 0.288 45 L C -0.266 176.670 176.870 0.111 0.000 1.033 45 L CA -0.640 54.260 54.840 0.101 0.000 0.807 45 L CB 1.626 43.751 42.059 0.110 0.000 1.209 45 L HN 0.155 nan 8.230 nan 0.000 0.423 46 K N 2.820 123.288 120.400 0.114 0.000 2.413 46 K HA 0.204 4.525 4.320 0.001 0.000 0.257 46 K C -1.087 175.618 176.600 0.176 0.000 0.946 46 K CA -0.632 55.740 56.287 0.142 0.000 0.823 46 K CB 2.176 34.738 32.500 0.103 0.000 1.109 46 K HN 0.444 nan 8.250 nan 0.000 0.427 47 W N 5.197 126.529 121.300 0.053 0.000 2.210 47 W HA 0.020 4.680 4.660 0.000 0.000 0.330 47 W C 0.295 176.845 176.519 0.051 0.000 1.334 47 W CA -0.138 57.252 57.345 0.075 0.000 1.227 47 W CB 0.392 29.951 29.460 0.166 0.000 1.178 47 W HN 0.512 nan 8.180 nan 0.000 0.560 48 I N 4.030 124.219 120.570 -0.635 0.000 2.726 48 I HA 0.416 4.586 4.170 0.001 0.000 0.243 48 I C 1.266 176.613 176.117 -1.282 0.000 1.082 48 I CA 1.056 61.857 61.300 -0.831 0.000 1.447 48 I CB -1.400 36.213 38.000 -0.645 0.000 1.250 48 I HN 0.525 nan 8.210 nan 0.000 0.453 49 G N 0.886 108.925 108.800 -1.268 0.000 2.601 49 G HA2 0.508 4.469 3.960 0.001 0.000 0.291 49 G HA3 0.508 4.469 3.960 0.001 0.000 0.291 49 G C -1.533 173.261 174.900 -0.176 0.000 1.456 49 G CA -0.488 44.008 45.100 -1.007 0.000 0.804 49 G HN 0.255 nan 8.290 nan 0.000 0.499 50 E N -0.839 119.459 120.200 0.164 0.000 2.320 50 E HA 0.811 5.161 4.350 0.001 0.000 0.264 50 E C -1.334 175.342 176.600 0.126 0.000 0.923 50 E CA -1.103 55.501 56.400 0.340 0.000 0.796 50 E CB 3.107 33.152 29.700 0.576 0.000 1.262 50 E HN 0.569 nan 8.360 nan 0.000 0.428 51 I N 2.350 122.976 120.570 0.094 0.000 2.644 51 I HA 0.232 4.403 4.170 0.001 0.000 0.291 51 I C -1.197 174.652 176.117 -0.446 0.000 1.180 51 I CA -0.910 60.306 61.300 -0.140 0.000 1.040 51 I CB 1.736 39.695 38.000 -0.069 0.000 1.255 51 I HN 0.789 nan 8.210 nan 0.000 0.422 52 N N 7.663 125.735 118.700 -1.047 0.000 2.317 52 N HA 0.332 5.073 4.740 0.001 0.000 0.245 52 N C -2.414 172.653 175.510 -0.740 0.000 1.294 52 N CA -1.405 50.660 53.050 -1.642 0.000 0.924 52 N CB -0.324 37.020 38.487 -1.904 0.000 1.186 52 N HN 0.261 nan 8.380 nan 0.000 0.495 53 P HA -0.078 nan 4.420 nan 0.000 0.216 53 P C 1.116 178.289 177.300 -0.212 0.000 1.153 53 P CA 1.340 64.258 63.100 -0.303 0.000 0.844 53 P CB -0.015 31.568 31.700 -0.196 0.000 0.787 54 V N -4.624 115.164 119.914 -0.212 0.000 3.630 54 V HA 0.149 4.269 4.120 0.001 0.000 0.273 54 V C 0.641 176.661 176.094 -0.123 0.000 1.248 54 V CA 0.564 62.786 62.300 -0.131 0.000 1.170 54 V CB -1.538 30.225 31.823 -0.100 0.000 0.899 54 V HN 0.102 nan 8.190 nan 0.000 0.457 55 S N 0.293 115.890 115.700 -0.171 0.000 3.261 55 S HA -0.242 4.229 4.470 0.001 0.000 0.287 55 S C 1.342 175.874 174.600 -0.114 0.000 1.281 55 S CA 1.310 59.434 58.200 -0.127 0.000 1.053 55 S CB -2.246 60.926 63.200 -0.048 0.000 1.251 55 S HN 1.329 nan 8.310 nan 0.000 0.659 56 S N -0.611 115.004 115.700 -0.142 0.000 2.593 56 S HA 0.308 4.778 4.470 0.001 0.000 0.217 56 S C 0.433 174.978 174.600 -0.091 0.000 0.966 56 S CA 0.451 58.594 58.200 -0.094 0.000 0.914 56 S CB 0.257 63.411 63.200 -0.077 0.000 0.776 56 S HN 0.464 nan 8.310 nan 0.000 0.523 57 T N 2.167 116.627 114.554 -0.157 0.000 3.031 57 T HA 0.570 4.920 4.350 0.001 0.000 0.305 57 T C -1.048 173.573 174.700 -0.133 0.000 0.985 57 T CA -0.421 61.616 62.100 -0.104 0.000 1.008 57 T CB 1.208 70.046 68.868 -0.049 0.000 1.005 57 T HN 0.258 nan 8.240 nan 0.000 0.444 58 I N 3.757 124.288 120.570 -0.064 0.000 2.468 58 I HA 0.409 4.579 4.170 0.001 0.000 0.284 58 I C -0.778 175.237 176.117 -0.171 0.000 1.038 58 I CA -0.906 60.310 61.300 -0.139 0.000 1.083 58 I CB 1.531 39.449 38.000 -0.137 0.000 1.223 58 I HN 0.383 nan 8.210 nan 0.000 0.443 59 N N 5.555 124.179 118.700 -0.128 0.000 2.362 59 N HA 0.552 5.293 4.740 0.001 0.000 0.298 59 N C -1.228 174.189 175.510 -0.155 0.000 1.048 59 N CA -0.500 52.561 53.050 0.018 0.000 0.858 59 N CB 1.690 40.333 38.487 0.260 0.000 1.218 59 N HN 0.338 nan 8.380 nan 0.000 0.488 60 Y N -0.883 119.501 120.300 0.141 0.000 2.587 60 Y HA 0.389 4.939 4.550 0.001 0.000 0.337 60 Y C 1.181 177.089 175.900 0.014 0.000 1.065 60 Y CA -0.878 57.163 58.100 -0.099 0.000 1.126 60 Y CB 1.270 39.746 38.460 0.026 0.000 1.279 60 Y HN 0.272 nan 8.280 nan 0.000 0.489 61 T N 2.440 116.992 114.554 -0.003 0.000 2.898 61 T HA 0.179 4.529 4.350 0.001 0.000 0.301 61 T C -2.477 172.385 174.700 0.269 0.000 1.049 61 T CA -1.485 60.764 62.100 0.249 0.000 1.095 61 T CB 0.160 69.125 68.868 0.161 0.000 0.976 61 T HN 0.277 nan 8.240 nan 0.000 0.539 62 P HA 0.016 nan 4.420 nan 0.000 0.212 62 P C -0.381 177.023 177.300 0.174 0.000 0.974 62 P CA 0.293 63.507 63.100 0.190 0.000 1.226 62 P CB -0.437 31.361 31.700 0.163 0.000 1.258 63 S N 2.080 117.878 115.700 0.163 0.000 2.841 63 S HA 0.614 5.085 4.470 0.001 0.000 0.274 63 S C 0.226 174.833 174.600 0.012 0.000 1.044 63 S CA -0.672 57.588 58.200 0.100 0.000 0.952 63 S CB 0.710 63.998 63.200 0.147 0.000 1.331 63 S HN 0.096 nan 8.310 nan 0.000 0.610 64 L N 0.151 121.329 121.223 -0.075 0.000 2.740 64 L HA 0.510 4.850 4.340 0.001 0.000 0.217 64 L C 1.715 178.523 176.870 -0.104 0.000 1.869 64 L CA -0.946 53.848 54.840 -0.077 0.000 2.863 64 L CB -0.178 41.829 42.059 -0.087 0.000 2.720 64 L HN 0.583 nan 8.230 nan 0.000 0.700 65 K N 0.296 120.628 120.400 -0.114 0.000 1.993 65 K HA -0.076 4.245 4.320 0.001 0.000 0.220 65 K C 0.103 176.616 176.600 -0.146 0.000 1.028 65 K CA 1.244 57.469 56.287 -0.104 0.000 0.994 65 K CB -0.124 32.322 32.500 -0.089 0.000 0.788 65 K HN 0.305 nan 8.250 nan 0.000 0.445 66 D N 0.162 120.466 120.400 -0.161 0.000 2.643 66 D HA 0.062 4.703 4.640 0.001 0.000 0.244 66 D C 0.804 176.953 176.300 -0.252 0.000 1.257 66 D CA 0.053 53.941 54.000 -0.186 0.000 0.831 66 D CB 0.672 41.398 40.800 -0.122 0.000 1.043 66 D HN 0.061 nan 8.370 nan 0.000 0.488 67 K N 0.177 120.374 120.400 -0.338 0.000 2.015 67 K HA -0.122 4.198 4.320 0.001 0.000 0.216 67 K C -0.091 176.108 176.600 -0.668 0.000 1.052 67 K CA 1.309 57.275 56.287 -0.535 0.000 0.937 67 K CB -0.121 31.976 32.500 -0.671 0.000 0.719 67 K HN 0.070 nan 8.250 nan 0.000 0.446 68 F N -0.217 119.567 119.950 -0.277 0.000 2.469 68 F HA 0.467 4.994 4.527 0.001 0.000 0.332 68 F C -0.232 175.373 175.800 -0.325 0.000 1.103 68 F CA -1.120 56.724 58.000 -0.259 0.000 0.979 68 F CB 1.435 40.326 39.000 -0.182 0.000 1.137 68 F HN -0.243 nan 8.300 nan 0.000 0.463 69 I N 4.662 125.284 120.570 0.087 0.000 2.521 69 I HA 0.317 4.487 4.170 0.001 0.000 0.277 69 I C -0.833 175.442 176.117 0.263 0.000 1.054 69 I CA -0.203 61.184 61.300 0.145 0.000 1.117 69 I CB 1.201 39.229 38.000 0.047 0.000 1.217 69 I HN 0.487 nan 8.210 nan 0.000 0.469 70 I N 5.750 126.597 120.570 0.461 0.000 2.325 70 I HA 0.290 4.460 4.170 0.001 0.000 0.291 70 I C 0.386 176.667 176.117 0.273 0.000 1.019 70 I CA 0.254 61.765 61.300 0.350 0.000 1.302 70 I CB 1.036 39.223 38.000 0.311 0.000 1.401 70 I HN 0.608 nan 8.210 nan 0.000 0.485 71 S N 6.687 122.569 115.700 0.303 0.000 2.667 71 S HA 0.914 5.385 4.470 0.001 0.000 0.292 71 S C -0.631 174.190 174.600 0.369 0.000 1.126 71 S CA -1.040 57.318 58.200 0.263 0.000 0.881 71 S CB 2.492 65.805 63.200 0.189 0.000 1.132 71 S HN 0.735 nan 8.310 nan 0.000 0.492 72 R N -0.637 120.049 120.500 0.311 0.000 2.707 72 R HA 0.728 5.069 4.340 0.001 0.000 0.272 72 R C -2.405 174.080 176.300 0.309 0.000 1.011 72 R CA -0.650 55.655 56.100 0.343 0.000 0.893 72 R CB 1.355 31.799 30.300 0.241 0.000 1.233 72 R HN 0.562 nan 8.270 nan 0.000 0.464 73 D N 0.929 121.526 120.400 0.328 0.000 2.375 73 D HA 0.276 4.917 4.640 0.001 0.000 0.259 73 D C -0.335 176.084 176.300 0.198 0.000 1.235 73 D CA -0.597 53.549 54.000 0.242 0.000 0.924 73 D CB 1.027 41.998 40.800 0.285 0.000 1.143 73 D HN 0.587 nan 8.370 nan 0.000 0.529 74 N N 2.122 120.940 118.700 0.198 0.000 2.258 74 N HA -0.162 4.579 4.740 0.001 0.000 0.187 74 N C 1.619 177.202 175.510 0.121 0.000 1.012 74 N CA 1.180 54.360 53.050 0.218 0.000 0.870 74 N CB 0.020 38.586 38.487 0.131 0.000 0.977 74 N HN 0.566 nan 8.380 nan 0.000 0.434 75 A N 0.714 123.581 122.820 0.078 0.000 1.933 75 A HA -0.088 4.233 4.320 0.001 0.000 0.218 75 A C 1.995 179.585 177.584 0.010 0.000 1.175 75 A CA 1.311 53.372 52.037 0.040 0.000 0.628 75 A CB -0.156 18.867 19.000 0.040 0.000 0.814 75 A HN 0.226 nan 8.150 nan 0.000 0.444 76 K N -1.181 119.221 120.400 0.004 0.000 2.374 76 K HA 0.096 4.416 4.320 0.001 0.000 0.196 76 K C -0.611 175.886 176.600 -0.172 0.000 1.023 76 K CA 0.424 56.683 56.287 -0.048 0.000 1.103 76 K CB 0.294 32.795 32.500 0.002 0.000 0.848 76 K HN 0.324 nan 8.250 nan 0.000 0.528 77 D N 1.026 121.279 120.400 -0.245 0.000 2.746 77 D HA -0.123 4.518 4.640 0.001 0.000 0.236 77 D C -1.109 174.563 176.300 -1.047 0.000 1.129 77 D CA 1.193 54.771 54.000 -0.704 0.000 0.691 77 D CB -1.161 39.323 40.800 -0.527 0.000 1.077 77 D HN 0.098 nan 8.370 nan 0.000 0.432 78 T N 0.074 114.240 114.554 -0.648 0.000 2.861 78 T HA 0.623 4.974 4.350 0.001 0.000 0.287 78 T C -0.339 174.174 174.700 -0.311 0.000 1.003 78 T CA -0.729 61.066 62.100 -0.508 0.000 0.977 78 T CB 2.131 70.725 68.868 -0.456 0.000 0.996 78 T HN 0.090 nan 8.240 nan 0.000 0.448 79 L N 3.217 124.293 121.223 -0.245 0.000 2.325 79 L HA 0.678 5.018 4.340 0.001 0.000 0.278 79 L C -1.642 175.213 176.870 -0.025 0.000 1.023 79 L CA -0.554 54.293 54.840 0.012 0.000 0.811 79 L CB 0.693 42.780 42.059 0.048 0.000 1.249 79 L HN 0.644 nan 8.230 nan 0.000 0.431 80 Y N 4.427 124.995 120.300 0.447 0.000 2.524 80 Y HA 0.705 5.256 4.550 0.001 0.000 0.344 80 Y C -0.884 175.197 175.900 0.302 0.000 1.012 80 Y CA -0.883 57.425 58.100 0.347 0.000 1.068 80 Y CB 2.064 40.626 38.460 0.170 0.000 1.249 80 Y HN 0.494 nan 8.280 nan 0.000 0.468 81 L N 2.733 123.993 121.223 0.061 0.000 2.504 81 L HA 0.433 4.774 4.340 0.001 0.000 0.265 81 L C -1.526 175.218 176.870 -0.210 0.000 0.975 81 L CA -0.446 54.201 54.840 -0.321 0.000 0.864 81 L CB 1.654 42.936 42.059 -1.294 0.000 1.212 81 L HN 0.634 nan 8.230 nan 0.000 0.416 82 Q N 5.694 125.453 119.800 -0.069 0.000 2.331 82 Q HA 0.569 4.910 4.340 0.001 0.000 0.257 82 Q C -0.960 174.996 176.000 -0.074 0.000 0.957 82 Q CA -0.252 55.507 55.803 -0.074 0.000 0.923 82 Q CB 1.976 30.687 28.738 -0.044 0.000 1.212 82 Q HN 0.609 nan 8.270 nan 0.000 0.443 83 I N 1.702 122.199 120.570 -0.120 0.000 2.354 83 I HA 0.300 4.471 4.170 0.001 0.000 0.292 83 I C -0.175 175.853 176.117 -0.148 0.000 0.989 83 I CA -0.392 60.830 61.300 -0.130 0.000 1.188 83 I CB 1.697 39.619 38.000 -0.130 0.000 1.342 83 I HN 0.461 nan 8.210 nan 0.000 0.457 84 S N 5.273 120.860 115.700 -0.187 0.000 2.578 84 S HA 0.428 4.898 4.470 0.001 0.000 0.301 84 S C -0.461 174.046 174.600 -0.157 0.000 1.091 84 S CA -0.919 57.189 58.200 -0.153 0.000 1.032 84 S CB 1.495 64.606 63.200 -0.149 0.000 1.064 84 S HN 0.502 nan 8.310 nan 0.000 0.508 85 K N 0.525 120.858 120.400 -0.111 0.000 3.689 85 K HA -0.118 4.203 4.320 0.001 0.000 0.276 85 K C -0.771 175.776 176.600 -0.090 0.000 0.932 85 K CA 0.137 56.369 56.287 -0.092 0.000 0.758 85 K CB -2.410 30.034 32.500 -0.094 0.000 1.500 85 K HN 0.497 nan 8.250 nan 0.000 0.448 86 V N 2.527 122.398 119.914 -0.071 0.000 2.439 86 V HA 0.077 4.197 4.120 0.001 0.000 0.271 86 V C 1.468 177.549 176.094 -0.021 0.000 1.040 86 V CA -0.059 62.211 62.300 -0.051 0.000 1.002 86 V CB 0.259 32.058 31.823 -0.040 0.000 1.000 86 V HN 0.480 nan 8.190 nan 0.000 0.477 87 R N 3.353 123.846 120.500 -0.012 0.000 2.719 87 R HA 0.484 4.825 4.340 0.001 0.000 0.233 87 R C 1.315 177.636 176.300 0.035 0.000 1.257 87 R CA -0.064 56.040 56.100 0.008 0.000 1.109 87 R CB 0.559 30.859 30.300 -0.001 0.000 1.447 87 R HN 0.520 nan 8.270 nan 0.000 0.537 88 S N -0.868 114.856 115.700 0.040 0.000 2.507 88 S HA -0.075 4.395 4.470 0.001 0.000 0.235 88 S C 0.867 175.506 174.600 0.065 0.000 0.988 88 S CA 0.834 59.067 58.200 0.056 0.000 0.944 88 S CB -0.133 63.097 63.200 0.051 0.000 0.762 88 S HN 0.687 nan 8.310 nan 0.000 0.526 89 E N 1.570 121.808 120.200 0.063 0.000 2.299 89 E HA 0.043 4.394 4.350 0.001 0.000 0.193 89 E C 0.819 177.483 176.600 0.107 0.000 0.998 89 E CA 0.728 57.173 56.400 0.074 0.000 0.851 89 E CB -0.153 29.588 29.700 0.068 0.000 0.795 89 E HN 0.540 nan 8.360 nan 0.000 0.492 90 D N -0.117 120.358 120.400 0.125 0.000 2.349 90 D HA -0.016 4.624 4.640 0.001 0.000 0.224 90 D C -0.213 176.226 176.300 0.232 0.000 1.029 90 D CA 0.402 54.529 54.000 0.212 0.000 0.879 90 D CB -0.080 40.819 40.800 0.165 0.000 0.906 90 D HN -0.034 nan 8.370 nan 0.000 0.528 91 T N 1.404 116.046 114.554 0.146 0.000 2.775 91 T HA 0.527 4.878 4.350 0.001 0.000 0.281 91 T C 0.240 175.002 174.700 0.102 0.000 0.908 91 T CA -0.163 62.015 62.100 0.130 0.000 1.123 91 T CB 0.522 69.449 68.868 0.098 0.000 0.879 91 T HN 0.137 nan 8.240 nan 0.000 0.547 92 A N 3.260 126.155 122.820 0.126 0.000 2.493 92 A HA 0.730 5.051 4.320 0.001 0.000 0.300 92 A C -1.877 175.686 177.584 -0.034 0.000 1.152 92 A CA -0.867 51.151 52.037 -0.032 0.000 0.643 92 A CB 0.792 19.651 19.000 -0.236 0.000 1.316 92 A HN 0.579 nan 8.150 nan 0.000 0.469 93 L N 0.448 121.558 121.223 -0.188 0.000 2.289 93 L HA 0.687 5.028 4.340 0.001 0.000 0.285 93 L C -1.567 175.049 176.870 -0.423 0.000 1.049 93 L CA -0.142 54.563 54.840 -0.225 0.000 0.804 93 L CB 0.602 42.490 42.059 -0.285 0.000 1.195 93 L HN 0.540 nan 8.230 nan 0.000 0.428 94 Y N 4.677 124.844 120.300 -0.221 0.000 2.328 94 Y HA 0.457 5.008 4.550 0.001 0.000 0.337 94 Y C -0.979 174.955 175.900 0.057 0.000 0.966 94 Y CA -0.289 57.787 58.100 -0.041 0.000 1.136 94 Y CB 1.124 39.583 38.460 -0.001 0.000 1.170 94 Y HN 0.422 nan 8.280 nan 0.000 0.470 95 Y N 2.256 122.823 120.300 0.445 0.000 2.331 95 Y HA 0.398 4.949 4.550 0.001 0.000 0.338 95 Y C 0.304 176.286 175.900 0.137 0.000 0.992 95 Y CA -1.706 56.584 58.100 0.317 0.000 1.121 95 Y CB 0.952 39.605 38.460 0.322 0.000 1.184 95 Y HN 0.679 nan 8.280 nan 0.000 0.469 96 c N 1.631 120.186 118.600 -0.074 0.000 2.435 96 c HA 0.935 5.505 4.570 0.001 0.000 0.375 96 c C 0.264 174.164 174.090 -0.317 0.000 1.281 96 c CA -0.748 55.182 56.329 -0.664 0.000 1.963 96 c CB -0.846 41.077 42.510 -0.978 0.000 2.490 96 c HN 0.956 nan 8.230 nan 0.000 0.557 97 A N 5.043 127.653 122.820 -0.350 0.000 2.356 97 A HA 0.711 5.032 4.320 0.001 0.000 0.310 97 A C -0.060 177.427 177.584 -0.162 0.000 1.075 97 A CA -0.609 51.219 52.037 -0.349 0.000 0.746 97 A CB 0.751 19.364 19.000 -0.644 0.000 1.221 97 A HN 0.995 nan 8.150 nan 0.000 0.443 98 R N 2.929 123.333 120.500 -0.160 0.000 2.389 98 R HA 0.391 4.731 4.340 0.001 0.000 0.295 98 R C -1.208 175.087 176.300 -0.009 0.000 1.075 98 R CA -0.075 55.948 56.100 -0.128 0.000 1.005 98 R CB 0.152 30.207 30.300 -0.408 0.000 0.987 98 R HN 0.720 nan 8.270 nan 0.000 0.452 99 L N 5.137 126.453 121.223 0.155 0.000 2.325 99 L HA 0.469 4.810 4.340 0.001 0.000 0.279 99 L C -0.620 176.501 176.870 0.418 0.000 1.054 99 L CA -0.525 54.466 54.840 0.251 0.000 0.804 99 L CB 1.046 43.279 42.059 0.291 0.000 1.200 99 L HN 0.640 nan 8.230 nan 0.000 0.436 100 Y N 2.033 122.302 120.300 -0.050 0.000 2.853 100 Y HA 0.543 5.094 4.550 0.002 0.000 0.326 100 Y C -1.311 173.781 175.900 -1.347 0.000 1.384 100 Y CA -0.981 56.802 58.100 -0.528 0.000 1.077 100 Y CB 1.819 40.105 38.460 -0.290 0.000 1.395 100 Y HN 0.457 nan 8.280 nan 0.000 0.451 101 Y N -1.176 118.102 120.300 -1.704 0.000 2.655 101 Y HA 0.804 5.354 4.550 0.001 0.000 0.336 101 Y C -0.062 175.417 175.900 -0.701 0.000 1.154 101 Y CA -0.603 56.602 58.100 -1.492 0.000 1.055 101 Y CB 1.221 38.647 38.460 -1.724 0.000 1.295 101 Y HN 0.623 nan 8.280 nan 0.000 0.465 102 G N -0.142 108.521 108.800 -0.230 0.000 2.534 102 G HA2 0.012 3.973 3.960 0.001 0.000 0.224 102 G HA3 0.012 3.973 3.960 0.001 0.000 0.224 102 G C 0.091 174.993 174.900 0.003 0.000 1.822 102 G CA -0.082 44.955 45.100 -0.105 0.000 0.805 102 G HN 0.607 nan 8.290 nan 0.000 0.649 103 Y N 1.238 121.595 120.300 0.095 0.000 2.571 103 Y HA 0.260 4.811 4.550 0.001 0.000 0.294 103 Y C 2.229 178.121 175.900 -0.012 0.000 1.141 103 Y CA 0.504 58.655 58.100 0.085 0.000 1.308 103 Y CB 0.365 38.916 38.460 0.151 0.000 1.002 103 Y HN 0.488 nan 8.280 nan 0.000 0.551 104 G N -2.642 106.195 108.800 0.061 0.000 2.738 104 G HA2 -0.179 3.781 3.960 0.001 0.000 0.195 104 G HA3 -0.179 3.781 3.960 0.001 0.000 0.195 104 G C -0.478 174.181 174.900 -0.402 0.000 1.001 104 G CA -0.715 44.182 45.100 -0.338 0.000 0.759 104 G HN 0.154 nan 8.290 nan 0.000 0.494 105 Y N 1.004 121.288 120.300 -0.027 0.000 2.452 105 Y HA 0.567 5.118 4.550 0.001 0.000 0.348 105 Y C 0.436 176.335 175.900 -0.002 0.000 0.985 105 Y CA -1.205 56.919 58.100 0.039 0.000 1.214 105 Y CB 0.233 38.724 38.460 0.051 0.000 1.136 105 Y HN 0.180 nan 8.280 nan 0.000 0.523 106 W N 4.377 125.571 121.300 -0.177 0.000 2.158 106 W HA 0.256 4.917 4.660 0.001 0.000 0.339 106 W C -0.190 176.173 176.519 -0.259 0.000 1.294 106 W CA -0.556 56.587 57.345 -0.337 0.000 1.231 106 W CB -0.035 29.136 29.460 -0.481 0.000 1.143 106 W HN 0.468 nan 8.180 nan 0.000 0.571 107 Y N -0.573 119.724 120.300 -0.006 0.000 2.693 107 Y HA 0.750 5.301 4.550 0.000 0.000 0.331 107 Y C -1.161 174.606 175.900 -0.221 0.000 1.092 107 Y CA -3.552 54.512 58.100 -0.060 0.000 1.131 107 Y CB 0.221 38.731 38.460 0.082 0.000 1.318 107 Y HN 0.182 nan 8.280 nan 0.000 0.510 108 F N 1.446 121.673 119.950 0.462 0.000 2.334 108 F HA 0.293 4.821 4.527 0.001 0.000 0.367 108 F C 0.842 176.818 175.800 0.293 0.000 1.115 108 F CA -0.539 57.590 58.000 0.215 0.000 1.116 108 F CB 0.936 39.906 39.000 -0.050 0.000 1.230 108 F HN 0.711 nan 8.300 nan 0.000 0.484 109 D N 2.230 122.849 120.400 0.365 0.000 2.087 109 D HA -0.041 4.600 4.640 0.001 0.000 0.201 109 D C -0.101 176.276 176.300 0.129 0.000 0.980 109 D CA 1.378 55.535 54.000 0.262 0.000 0.849 109 D CB 0.360 41.304 40.800 0.241 0.000 1.001 109 D HN 0.136 nan 8.370 nan 0.000 0.452 110 V N 0.700 120.619 119.914 0.008 0.000 2.448 110 V HA 0.342 4.463 4.120 0.001 0.000 0.295 110 V C -0.999 175.115 176.094 0.033 0.000 1.025 110 V CA -0.812 61.498 62.300 0.016 0.000 0.859 110 V CB 1.423 33.145 31.823 -0.168 0.000 0.988 110 V HN 0.196 nan 8.190 nan 0.000 0.431 111 W N 2.622 123.875 121.300 -0.079 0.000 2.438 111 W HA 0.702 5.362 4.660 0.000 0.000 0.324 111 W C 0.876 177.374 176.519 -0.035 0.000 1.119 111 W CA -0.171 57.128 57.345 -0.078 0.000 1.221 111 W CB 1.135 30.473 29.460 -0.204 0.000 1.253 111 W HN 0.750 nan 8.180 nan 0.000 0.555 112 G N 0.518 109.461 108.800 0.239 0.000 0.000 112 G HA2 0.417 4.378 3.960 0.001 0.000 0.000 112 G HA3 0.417 4.378 3.960 0.001 0.000 0.000 112 G C 0.734 175.840 174.900 0.342 0.000 0.000 112 G CA -0.068 45.169 45.100 0.229 0.000 0.000 112 G HN 0.672 nan 8.290 nan 0.000 0.000 113 A N -1.343 121.636 122.820 0.265 0.000 1.968 113 A HA 0.504 4.825 4.320 0.001 0.000 0.217 113 A C 1.530 179.321 177.584 0.345 0.000 1.169 113 A CA 1.776 53.969 52.037 0.261 0.000 0.638 113 A CB -0.875 18.212 19.000 0.145 0.000 0.812 113 A HN 2.576 nan 8.150 nan 0.000 0.446 114 G N -2.488 106.476 108.800 0.274 0.000 2.697 114 G HA2 0.231 4.191 3.960 0.001 0.000 0.686 114 G HA3 0.231 4.191 3.960 0.001 0.000 0.686 114 G C -0.522 174.404 174.900 0.045 0.000 1.179 114 G CA -0.457 44.657 45.100 0.024 0.000 0.765 114 G HN 0.831 nan 8.290 nan 0.000 0.649 115 T N 1.036 115.625 114.554 0.058 0.000 2.863 115 T HA 0.753 5.104 4.350 0.001 0.000 0.285 115 T C 0.172 174.903 174.700 0.052 0.000 1.009 115 T CA -0.305 61.829 62.100 0.056 0.000 0.989 115 T CB 1.898 70.811 68.868 0.076 0.000 1.004 115 T HN 0.851 nan 8.240 nan 0.000 0.455 116 T N 1.998 116.563 114.554 0.017 0.000 2.799 116 T HA 0.522 4.873 4.350 0.001 0.000 0.286 116 T C -0.141 174.580 174.700 0.035 0.000 0.973 116 T CA -0.625 61.489 62.100 0.024 0.000 1.035 116 T CB 0.923 69.774 68.868 -0.029 0.000 0.932 116 T HN 0.390 nan 8.240 nan 0.000 0.469 117 V N 3.871 123.844 119.914 0.098 0.000 2.357 117 V HA 0.390 4.511 4.120 0.001 0.000 0.284 117 V C 0.166 176.301 176.094 0.069 0.000 1.018 117 V CA -0.730 61.607 62.300 0.061 0.000 0.841 117 V CB 1.566 33.415 31.823 0.044 0.000 0.991 117 V HN 1.012 nan 8.190 nan 0.000 0.437 118 T N 4.628 119.203 114.554 0.035 0.000 2.770 118 T HA 0.399 4.750 4.350 0.001 0.000 0.297 118 T C -0.123 174.633 174.700 0.093 0.000 0.997 118 T CA -0.351 61.781 62.100 0.053 0.000 0.949 118 T CB 1.174 70.032 68.868 -0.016 0.000 0.941 118 T HN 0.339 nan 8.240 nan 0.000 0.457 119 V N 3.507 123.481 119.914 0.101 0.000 2.408 119 V HA 0.660 4.780 4.120 0.001 0.000 0.267 119 V C 0.457 176.628 176.094 0.128 0.000 1.047 119 V CA -0.161 62.196 62.300 0.094 0.000 0.937 119 V CB 0.637 32.503 31.823 0.072 0.000 0.999 119 V HN 0.927 nan 8.190 nan 0.000 0.472 120 S N 2.879 118.662 115.700 0.139 0.000 2.595 120 S HA 0.351 4.821 4.470 0.001 0.000 0.270 120 S C 0.474 175.132 174.600 0.096 0.000 1.145 120 S CA -0.275 58.013 58.200 0.148 0.000 0.825 120 S CB 2.162 65.533 63.200 0.286 0.000 1.107 120 S HN 0.576 nan 8.310 nan 0.000 0.461 121 S N 1.137 116.861 115.700 0.040 0.000 2.575 121 S HA 0.405 4.876 4.470 0.001 0.000 0.215 121 S C 0.826 175.406 174.600 -0.033 0.000 0.966 121 S CA 0.301 58.505 58.200 0.005 0.000 0.911 121 S CB -0.102 63.091 63.200 -0.011 0.000 0.780 121 S HN 0.864 nan 8.310 nan 0.000 0.514 122 A N 1.940 124.711 122.820 -0.081 0.000 2.325 122 A HA 0.411 4.731 4.320 0.001 0.000 0.260 122 A C 0.302 177.835 177.584 -0.085 0.000 1.133 122 A CA 0.004 51.905 52.037 -0.227 0.000 0.801 122 A CB 0.288 18.846 19.000 -0.737 0.000 1.092 122 A HN 0.354 nan 8.150 nan 0.000 0.504 123 K N -0.182 120.155 120.400 -0.106 0.000 2.156 123 K HA 0.443 4.763 4.320 0.001 0.000 0.254 123 K C -0.842 175.843 176.600 0.141 0.000 0.950 123 K CA -0.355 55.945 56.287 0.023 0.000 0.849 123 K CB 1.606 34.106 32.500 -0.000 0.000 1.100 123 K HN 0.626 nan 8.250 nan 0.000 0.434 124 T N 2.381 117.044 114.554 0.182 0.000 2.751 124 T HA 0.105 4.455 4.350 0.001 0.000 0.290 124 T C -0.333 174.502 174.700 0.225 0.000 0.919 124 T CA -0.087 62.166 62.100 0.255 0.000 1.136 124 T CB 0.022 69.001 68.868 0.185 0.000 0.875 124 T HN 0.439 nan 8.240 nan 0.000 0.532 125 T N 6.296 121.023 114.554 0.288 0.000 2.815 125 T HA 0.414 4.765 4.350 0.001 0.000 0.289 125 T C -2.581 172.228 174.700 0.182 0.000 1.000 125 T CA -1.668 60.550 62.100 0.196 0.000 0.958 125 T CB 1.517 70.472 68.868 0.145 0.000 0.944 125 T HN 0.277 nan 8.240 nan 0.000 0.442 126 P HA 0.201 nan 4.420 nan 0.000 0.269 126 P C -2.567 174.729 177.300 -0.007 0.000 1.209 126 P CA -1.320 61.832 63.100 0.087 0.000 0.776 126 P CB -0.278 31.479 31.700 0.094 0.000 0.876 127 P HA 0.134 nan 4.420 nan 0.000 0.276 127 P C -0.543 176.697 177.300 -0.101 0.000 1.244 127 P CA -0.196 62.870 63.100 -0.057 0.000 0.801 127 P CB 0.629 32.218 31.700 -0.186 0.000 1.006 128 S N 0.360 115.974 115.700 -0.143 0.000 2.429 128 S HA 0.354 4.825 4.470 0.001 0.000 0.302 128 S C -0.128 174.095 174.600 -0.628 0.000 1.115 128 S CA -0.573 57.404 58.200 -0.372 0.000 1.095 128 S CB 0.510 63.497 63.200 -0.355 0.000 0.987 128 S HN 0.172 nan 8.310 nan 0.000 0.474 129 V N 5.134 124.699 119.914 -0.581 0.000 2.347 129 V HA 0.414 4.534 4.120 0.001 0.000 0.280 129 V C -1.317 174.531 176.094 -0.410 0.000 1.021 129 V CA -0.634 61.411 62.300 -0.425 0.000 0.847 129 V CB 0.223 31.909 31.823 -0.228 0.000 0.990 129 V HN 0.760 nan 8.190 nan 0.000 0.444 130 Y N 6.226 126.540 120.300 0.025 0.000 2.364 130 Y HA 0.547 5.098 4.550 0.001 0.000 0.340 130 Y C -2.272 173.659 175.900 0.052 0.000 0.975 130 Y CA -3.509 54.614 58.100 0.038 0.000 1.089 130 Y CB 1.816 40.302 38.460 0.043 0.000 1.192 130 Y HN 0.421 nan 8.280 nan 0.000 0.454 131 P HA 0.223 nan 4.420 nan 0.000 0.281 131 P C -0.843 176.557 177.300 0.168 0.000 1.252 131 P CA -0.131 63.075 63.100 0.175 0.000 0.778 131 P CB 1.141 32.939 31.700 0.164 0.000 0.895 132 L N 2.965 124.283 121.223 0.159 0.000 2.321 132 L HA 0.554 4.895 4.340 0.001 0.000 0.272 132 L C 0.686 177.599 176.870 0.072 0.000 1.050 132 L CA -0.564 54.345 54.840 0.115 0.000 0.893 132 L CB 0.796 42.923 42.059 0.113 0.000 1.272 132 L HN 0.354 nan 8.230 nan 0.000 0.435 133 A N 4.281 127.150 122.820 0.082 0.000 2.306 133 A HA 0.891 5.211 4.320 0.001 0.000 0.330 133 A C -2.414 175.207 177.584 0.062 0.000 1.146 133 A CA -1.480 50.597 52.037 0.066 0.000 0.827 133 A CB 0.378 19.503 19.000 0.209 0.000 1.178 133 A HN 0.386 nan 8.150 nan 0.000 0.490 134 P HA 0.316 nan 4.420 nan 0.000 0.271 134 P C 0.493 177.849 177.300 0.093 0.000 1.216 134 P CA 0.160 63.294 63.100 0.055 0.000 0.776 134 P CB 0.537 32.272 31.700 0.057 0.000 0.881 135 G N 1.160 109.998 108.800 0.063 0.000 2.562 135 G HA2 -0.019 3.941 3.960 0.001 0.000 0.233 135 G HA3 -0.019 3.941 3.960 0.001 0.000 0.233 135 G C 1.048 175.989 174.900 0.068 0.000 1.266 135 G CA -0.309 44.826 45.100 0.059 0.000 0.852 135 G HN 0.434 nan 8.290 nan 0.000 0.581 136 S N 0.930 116.666 115.700 0.059 0.000 2.488 136 S HA -0.093 4.377 4.470 0.001 0.000 0.246 136 S C 1.879 176.506 174.600 0.046 0.000 0.992 136 S CA 1.127 59.359 58.200 0.054 0.000 0.963 136 S CB -0.040 63.184 63.200 0.040 0.000 0.754 136 S HN 0.927 nan 8.310 nan 0.000 0.519 137 A N 0.817 123.662 122.820 0.041 0.000 3.181 137 A HA 0.697 5.017 4.320 0.001 0.000 0.293 137 A C 0.371 177.977 177.584 0.038 0.000 1.346 137 A CA -0.394 51.663 52.037 0.034 0.000 1.018 137 A CB -0.283 18.732 19.000 0.025 0.000 1.093 137 A HN 0.332 nan 8.150 nan 0.000 0.629 138 A N 0.450 123.301 122.820 0.052 0.000 2.320 138 A HA 0.604 4.925 4.320 0.001 0.000 0.287 138 A C 0.793 178.407 177.584 0.050 0.000 1.181 138 A CA 0.166 52.237 52.037 0.057 0.000 0.831 138 A CB 0.265 19.317 19.000 0.087 0.000 1.102 138 A HN 1.377 nan 8.150 nan 0.000 0.513 139 A N 3.238 126.081 122.820 0.038 0.000 3.074 139 A HA 0.511 4.831 4.320 0.001 0.000 0.251 139 A C 1.022 178.628 177.584 0.037 0.000 1.695 139 A CA 0.261 52.318 52.037 0.033 0.000 1.343 139 A CB -1.206 17.808 19.000 0.023 0.000 1.078 139 A HN 1.919 nan 8.150 nan 0.000 0.644 140 A N 0.871 123.723 122.820 0.053 0.000 2.509 140 A HA 0.402 4.722 4.320 0.001 0.000 0.282 140 A C 1.099 178.711 177.584 0.046 0.000 1.159 140 A CA 0.765 52.840 52.037 0.064 0.000 0.863 140 A CB -0.885 18.173 19.000 0.097 0.000 1.029 140 A HN 1.384 nan 8.150 nan 0.000 0.542 141 A N 2.677 125.517 122.820 0.034 0.000 2.829 141 A HA 0.617 4.938 4.320 0.001 0.000 0.248 141 A C 1.803 179.401 177.584 0.023 0.000 1.654 141 A CA 0.429 52.480 52.037 0.024 0.000 0.860 141 A CB -0.595 18.414 19.000 0.016 0.000 1.696 141 A HN 0.892 nan 8.150 nan 0.000 0.576 142 S N -0.503 115.206 115.700 0.015 0.000 2.401 142 S HA -0.158 4.312 4.470 0.001 0.000 0.236 142 S C 0.856 175.462 174.600 0.010 0.000 1.058 142 S CA 1.637 59.844 58.200 0.011 0.000 1.151 142 S CB -0.452 62.751 63.200 0.004 0.000 1.049 142 S HN 0.553 nan 8.310 nan 0.000 0.432 143 M N 0.619 120.219 119.600 0.001 0.000 2.508 143 M HA 0.549 5.030 4.480 0.001 0.000 0.327 143 M C -0.681 175.609 176.300 -0.018 0.000 1.160 143 M CA -0.467 54.825 55.300 -0.014 0.000 0.980 143 M CB 1.698 34.280 32.600 -0.031 0.000 1.693 143 M HN 0.106 nan 8.290 nan 0.000 0.452 144 V N 2.394 122.285 119.914 -0.039 0.000 2.487 144 V HA 0.504 4.625 4.120 0.001 0.000 0.298 144 V C -0.592 175.397 176.094 -0.174 0.000 1.028 144 V CA -0.161 62.095 62.300 -0.072 0.000 0.860 144 V CB 2.000 33.816 31.823 -0.010 0.000 0.991 144 V HN 0.933 nan 8.190 nan 0.000 0.427 145 T N 8.881 123.337 114.554 -0.163 0.000 2.733 145 T HA 0.595 4.945 4.350 0.001 0.000 0.294 145 T C -0.277 174.270 174.700 -0.255 0.000 0.956 145 T CA -0.024 61.961 62.100 -0.190 0.000 0.987 145 T CB 0.330 69.141 68.868 -0.096 0.000 0.920 145 T HN 0.541 nan 8.240 nan 0.000 0.470 146 L N 2.068 123.074 121.223 -0.362 0.000 2.303 146 L HA 0.976 5.316 4.340 0.001 0.000 0.266 146 L C 0.614 177.347 176.870 -0.228 0.000 1.011 146 L CA -1.095 53.530 54.840 -0.357 0.000 0.818 146 L CB 2.087 43.801 42.059 -0.574 0.000 1.326 146 L HN 0.745 nan 8.230 nan 0.000 0.435 147 G N -0.620 108.190 108.800 0.016 0.000 2.682 147 G HA2 0.600 4.561 3.960 0.001 0.000 0.290 147 G HA3 0.600 4.561 3.960 0.001 0.000 0.290 147 G C -1.746 173.410 174.900 0.426 0.000 1.425 147 G CA -0.541 44.730 45.100 0.285 0.000 0.807 147 G HN 0.921 nan 8.290 nan 0.000 0.482 148 c N -0.345 118.510 118.600 0.426 0.000 2.609 148 c HA 0.809 5.380 4.570 0.001 0.000 0.313 148 c C -0.568 173.618 174.090 0.161 0.000 1.175 148 c CA -1.130 55.325 56.329 0.209 0.000 1.434 148 c CB 0.455 42.985 42.510 0.033 0.000 2.005 148 c HN 0.902 nan 8.230 nan 0.000 0.471 149 L N 4.591 125.912 121.223 0.164 0.000 2.265 149 L HA 0.690 5.031 4.340 0.001 0.000 0.288 149 L C -0.355 176.577 176.870 0.104 0.000 1.058 149 L CA 0.140 55.086 54.840 0.176 0.000 0.809 149 L CB 1.146 43.356 42.059 0.252 0.000 1.179 149 L HN 0.729 nan 8.230 nan 0.000 0.429 150 V N 6.374 126.346 119.914 0.097 0.000 2.313 150 V HA 0.480 4.600 4.120 0.001 0.000 0.278 150 V C -0.079 176.127 176.094 0.186 0.000 1.017 150 V CA -0.636 61.696 62.300 0.053 0.000 0.823 150 V CB 0.744 32.566 31.823 -0.002 0.000 1.010 150 V HN 0.848 nan 8.190 nan 0.000 0.443 151 K N 2.733 123.222 120.400 0.148 0.000 2.443 151 K HA 0.799 5.119 4.320 0.001 0.000 0.251 151 K C 0.342 177.039 176.600 0.162 0.000 0.972 151 K CA -0.208 56.194 56.287 0.191 0.000 0.833 151 K CB 2.294 34.908 32.500 0.191 0.000 1.317 151 K HN 0.992 nan 8.250 nan 0.000 0.441 152 G N 1.559 110.423 108.800 0.107 0.000 2.256 152 G HA2 -0.253 3.708 3.960 0.001 0.000 0.272 152 G HA3 -0.253 3.708 3.960 0.001 0.000 0.272 152 G C -0.837 174.128 174.900 0.107 0.000 1.076 152 G CA 0.785 45.928 45.100 0.072 0.000 0.882 152 G HN 0.812 nan 8.290 nan 0.000 0.497 153 Y N -2.087 118.231 120.300 0.030 0.000 2.524 153 Y HA 0.880 5.431 4.550 0.001 0.000 0.344 153 Y C -0.701 175.326 175.900 0.212 0.000 1.012 153 Y CA -3.072 54.995 58.100 -0.056 0.000 1.068 153 Y CB 1.637 39.862 38.460 -0.391 0.000 1.249 153 Y HN 0.363 nan 8.280 nan 0.000 0.468 154 F N 3.733 123.780 119.950 0.162 0.000 2.635 154 F HA 0.655 5.182 4.527 0.001 0.000 0.314 154 F C -2.826 173.228 175.800 0.424 0.000 1.119 154 F CA -2.061 56.109 58.000 0.284 0.000 1.000 154 F CB 2.427 41.522 39.000 0.158 0.000 1.278 154 F HN 0.436 nan 8.300 nan 0.000 0.446 155 P HA 0.260 nan 4.420 nan 0.000 0.341 155 P C -0.927 176.288 177.300 -0.141 0.000 1.297 155 P CA -0.197 62.524 63.100 -0.632 0.000 0.761 155 P CB 0.777 32.079 31.700 -0.664 0.000 1.574 156 E N -0.020 119.923 120.200 -0.430 0.000 2.374 156 E HA 0.271 4.622 4.350 0.001 0.000 0.260 156 E C -1.849 174.687 176.600 -0.107 0.000 1.101 156 E CA -0.965 55.267 56.400 -0.279 0.000 0.907 156 E CB -0.315 29.099 29.700 -0.476 0.000 1.014 156 E HN 0.382 nan 8.360 nan 0.000 0.427 157 P HA 0.371 nan 4.420 nan 0.000 0.319 157 P C -0.926 176.364 177.300 -0.018 0.000 1.291 157 P CA -0.600 62.481 63.100 -0.031 0.000 0.817 157 P CB 0.907 32.574 31.700 -0.054 0.000 1.349 158 V N -4.316 115.526 119.914 -0.119 0.000 2.914 158 V HA 0.852 4.973 4.120 0.001 0.000 0.314 158 V C -0.583 175.436 176.094 -0.124 0.000 1.084 158 V CA -0.763 61.419 62.300 -0.197 0.000 0.963 158 V CB 1.249 32.782 31.823 -0.484 0.000 1.025 158 V HN 0.689 nan 8.190 nan 0.000 0.432 159 T N -0.091 114.394 114.554 -0.115 0.000 2.977 159 T HA 0.642 4.992 4.350 0.001 0.000 0.346 159 T C -0.469 174.165 174.700 -0.110 0.000 1.140 159 T CA -0.511 61.538 62.100 -0.086 0.000 1.040 159 T CB 0.570 69.401 68.868 -0.062 0.000 1.046 159 T HN 0.784 nan 8.240 nan 0.000 0.494 160 V N 4.767 124.616 119.914 -0.108 0.000 2.432 160 V HA 0.578 4.699 4.120 0.001 0.000 0.271 160 V C 0.843 176.852 176.094 -0.142 0.000 1.046 160 V CA -0.407 61.792 62.300 -0.169 0.000 0.945 160 V CB 0.595 32.326 31.823 -0.153 0.000 0.992 160 V HN 1.108 nan 8.190 nan 0.000 0.471 161 T N 1.040 115.468 114.554 -0.211 0.000 2.893 161 T HA 0.651 5.001 4.350 0.001 0.000 0.291 161 T C -1.218 173.344 174.700 -0.229 0.000 1.028 161 T CA -0.754 61.282 62.100 -0.108 0.000 0.995 161 T CB 1.447 70.288 68.868 -0.046 0.000 1.051 161 T HN 0.428 nan 8.240 nan 0.000 0.470 162 W N 1.393 122.677 121.300 -0.026 0.000 2.429 162 W HA 0.530 5.190 4.660 0.000 0.000 0.314 162 W C 0.060 176.572 176.519 -0.011 0.000 1.062 162 W CA -0.392 56.941 57.345 -0.020 0.000 1.211 162 W CB 0.559 30.001 29.460 -0.030 0.000 1.305 162 W HN 0.752 nan 8.180 nan 0.000 0.476 163 N N 2.452 121.258 118.700 0.178 0.000 2.642 163 N HA -0.238 4.502 4.740 0.001 0.000 0.269 163 N C 0.410 175.960 175.510 0.067 0.000 1.073 163 N CA 1.432 54.550 53.050 0.113 0.000 0.748 163 N CB -1.482 37.085 38.487 0.133 0.000 0.894 163 N HN 0.598 nan 8.380 nan 0.000 0.548 164 S N -1.826 113.891 115.700 0.029 0.000 3.270 164 S HA -0.246 4.225 4.470 0.001 0.000 0.330 164 S C 1.432 176.046 174.600 0.023 0.000 1.222 164 S CA 2.290 60.498 58.200 0.013 0.000 0.971 164 S CB -1.257 61.950 63.200 0.012 0.000 1.007 164 S HN 1.631 nan 8.310 nan 0.000 0.614 165 G N -0.668 108.160 108.800 0.048 0.000 2.194 165 G HA2 -0.336 3.625 3.960 0.001 0.000 0.236 165 G HA3 -0.336 3.625 3.960 0.001 0.000 0.236 165 G C 0.957 175.887 174.900 0.050 0.000 0.987 165 G CA 0.984 46.115 45.100 0.052 0.000 0.635 165 G HN 1.572 nan 8.290 nan 0.000 0.520 166 S N -0.907 114.823 115.700 0.050 0.000 2.419 166 S HA 0.172 4.642 4.470 0.001 0.000 0.235 166 S C 1.143 175.768 174.600 0.042 0.000 1.019 166 S CA 1.365 59.590 58.200 0.041 0.000 0.982 166 S CB 0.078 63.303 63.200 0.041 0.000 0.789 166 S HN 0.935 nan 8.310 nan 0.000 0.490 167 L N 1.533 122.797 121.223 0.069 0.000 2.315 167 L HA 0.685 5.026 4.340 0.001 0.000 0.278 167 L C 0.731 177.630 176.870 0.048 0.000 1.088 167 L CA -0.221 54.651 54.840 0.053 0.000 0.899 167 L CB 0.334 42.442 42.059 0.082 0.000 1.277 167 L HN 0.232 nan 8.230 nan 0.000 0.431 168 A N 3.657 126.482 122.820 0.008 0.000 1.938 168 A HA 0.581 4.901 4.320 0.001 0.000 0.207 168 A C 1.152 178.705 177.584 -0.051 0.000 1.292 168 A CA 0.557 52.592 52.037 -0.004 0.000 0.700 168 A CB -0.437 18.561 19.000 -0.004 0.000 0.947 168 A HN 0.619 nan 8.150 nan 0.000 0.476 169 A N -0.520 122.262 122.820 -0.064 0.000 2.477 169 A HA 0.451 4.771 4.320 0.001 0.000 0.246 169 A C 1.348 178.841 177.584 -0.150 0.000 1.078 169 A CA 0.534 52.515 52.037 -0.095 0.000 0.770 169 A CB -0.875 18.082 19.000 -0.071 0.000 1.011 169 A HN 2.198 nan 8.150 nan 0.000 0.494 170 G N 0.710 109.389 108.800 -0.203 0.000 2.212 170 G HA2 -0.037 3.924 3.960 0.001 0.000 0.255 170 G HA3 -0.037 3.924 3.960 0.001 0.000 0.255 170 G C -0.135 174.533 174.900 -0.386 0.000 1.062 170 G CA 0.126 45.055 45.100 -0.284 0.000 0.815 170 G HN 1.440 nan 8.290 nan 0.000 0.497 171 V N 0.055 119.733 119.914 -0.395 0.000 2.555 171 V HA 0.662 4.783 4.120 0.001 0.000 0.302 171 V C -0.035 175.806 176.094 -0.421 0.000 1.038 171 V CA -0.865 61.230 62.300 -0.342 0.000 0.887 171 V CB 1.891 33.642 31.823 -0.119 0.000 0.991 171 V HN 0.443 nan 8.190 nan 0.000 0.434 172 H N 1.278 120.261 119.070 -0.144 0.000 2.609 172 H HA 0.579 5.136 4.556 0.001 0.000 0.344 172 H C -0.590 174.528 175.328 -0.349 0.000 1.040 172 H CA -0.500 55.355 56.048 -0.322 0.000 1.216 172 H CB 1.790 31.249 29.762 -0.505 0.000 1.529 172 H HN 0.629 nan 8.280 nan 0.000 0.519 173 T N 4.317 118.754 114.554 -0.195 0.000 2.772 173 T HA 0.274 4.624 4.350 0.001 0.000 0.288 173 T C -0.427 174.154 174.700 -0.198 0.000 0.994 173 T CA -0.702 61.338 62.100 -0.099 0.000 0.951 173 T CB 0.191 69.071 68.868 0.020 0.000 0.933 173 T HN 0.222 nan 8.240 nan 0.000 0.447 174 F N 3.492 123.508 119.950 0.109 0.000 2.396 174 F HA 0.405 4.933 4.527 0.001 0.000 0.343 174 F C -1.790 174.059 175.800 0.081 0.000 1.104 174 F CA -2.539 55.509 58.000 0.080 0.000 1.161 174 F CB 0.139 39.181 39.000 0.071 0.000 1.146 174 F HN 0.318 nan 8.300 nan 0.000 0.522 175 P HA 0.093 nan 4.420 nan 0.000 0.266 175 P C -0.725 176.689 177.300 0.191 0.000 1.195 175 P CA -0.219 62.979 63.100 0.163 0.000 0.768 175 P CB 0.430 32.208 31.700 0.129 0.000 0.838 176 A N 2.942 125.873 122.820 0.185 0.000 2.483 176 A HA 0.381 4.701 4.320 0.001 0.000 0.238 176 A C 0.195 177.917 177.584 0.230 0.000 1.070 176 A CA -0.155 52.024 52.037 0.237 0.000 0.770 176 A CB -0.262 18.896 19.000 0.263 0.000 1.008 176 A HN 0.454 nan 8.150 nan 0.000 0.497 177 V N 0.834 120.863 119.914 0.191 0.000 2.513 177 V HA 0.657 4.778 4.120 0.001 0.000 0.299 177 V C -0.345 175.776 176.094 0.046 0.000 1.035 177 V CA -0.985 61.386 62.300 0.118 0.000 0.889 177 V CB 1.187 33.049 31.823 0.065 0.000 0.988 177 V HN 0.820 nan 8.190 nan 0.000 0.440 178 L N 3.986 125.184 121.223 -0.042 0.000 2.255 178 L HA 0.599 4.939 4.340 0.001 0.000 0.289 178 L C -0.222 176.545 176.870 -0.172 0.000 1.046 178 L CA 0.383 55.059 54.840 -0.273 0.000 0.816 178 L CB 0.786 42.634 42.059 -0.352 0.000 1.197 178 L HN 0.998 nan 8.230 nan 0.000 0.427 179 Q N 4.761 124.458 119.800 -0.172 0.000 2.285 179 Q HA 0.592 4.932 4.340 0.001 0.000 0.269 179 Q C -0.049 175.882 176.000 -0.115 0.000 1.030 179 Q CA -0.119 55.618 55.803 -0.109 0.000 0.788 179 Q CB 1.812 30.512 28.738 -0.064 0.000 1.266 179 Q HN 0.979 nan 8.270 nan 0.000 0.438 180 A N 3.063 125.821 122.820 -0.103 0.000 2.739 180 A HA -0.086 4.234 4.320 0.001 0.000 0.296 180 A C 0.817 178.314 177.584 -0.145 0.000 1.488 180 A CA 1.205 53.180 52.037 -0.102 0.000 0.746 180 A CB -2.264 16.691 19.000 -0.075 0.000 1.047 180 A HN 2.177 nan 8.150 nan 0.000 0.477 181 A N -2.857 119.854 122.820 -0.182 0.000 2.799 181 A HA -0.102 4.219 4.320 0.001 0.000 0.287 181 A C 0.250 177.665 177.584 -0.282 0.000 1.484 181 A CA 1.882 53.756 52.037 -0.271 0.000 0.813 181 A CB -1.979 16.821 19.000 -0.333 0.000 1.009 181 A HN 1.870 nan 8.150 nan 0.000 0.545 182 L N -2.186 118.914 121.223 -0.206 0.000 2.409 182 L HA 0.677 5.018 4.340 0.001 0.000 0.262 182 L C -0.296 176.398 176.870 -0.294 0.000 0.992 182 L CA -1.061 53.702 54.840 -0.129 0.000 0.817 182 L CB 1.835 43.845 42.059 -0.081 0.000 1.350 182 L HN 0.289 nan 8.230 nan 0.000 0.411 183 Y N 0.077 120.196 120.300 -0.302 0.000 2.352 183 Y HA 0.587 5.138 4.550 0.001 0.000 0.326 183 Y C 0.142 175.753 175.900 -0.482 0.000 1.166 183 Y CA -0.311 57.484 58.100 -0.508 0.000 1.182 183 Y CB 2.212 40.118 38.460 -0.923 0.000 1.216 183 Y HN 0.351 nan 8.280 nan 0.000 0.474 184 T N 4.659 119.223 114.554 0.018 0.000 2.991 184 T HA 0.606 4.956 4.350 0.001 0.000 0.303 184 T C -1.532 173.306 174.700 0.230 0.000 1.015 184 T CA -0.699 61.489 62.100 0.147 0.000 1.007 184 T CB 0.865 69.789 68.868 0.094 0.000 1.034 184 T HN 0.465 nan 8.240 nan 0.000 0.446 185 L N 0.428 121.829 121.223 0.298 0.000 2.409 185 L HA 1.037 5.378 4.340 0.001 0.000 0.255 185 L C -0.388 176.618 176.870 0.227 0.000 1.027 185 L CA -0.972 54.023 54.840 0.257 0.000 0.834 185 L CB 1.740 43.963 42.059 0.273 0.000 1.426 185 L HN 0.616 nan 8.230 nan 0.000 0.411 186 S N -0.446 115.413 115.700 0.265 0.000 2.599 186 S HA 0.899 5.369 4.470 0.001 0.000 0.287 186 S C -0.653 174.190 174.600 0.406 0.000 1.105 186 S CA -0.506 57.862 58.200 0.279 0.000 0.899 186 S CB 1.578 64.911 63.200 0.222 0.000 1.100 186 S HN 1.065 nan 8.310 nan 0.000 0.482 187 S N 0.848 116.775 115.700 0.379 0.000 2.538 187 S HA 0.729 5.200 4.470 0.001 0.000 0.288 187 S C -0.942 173.963 174.600 0.508 0.000 1.108 187 S CA -0.538 57.925 58.200 0.439 0.000 0.971 187 S CB 1.091 64.540 63.200 0.415 0.000 1.041 187 S HN 1.289 nan 8.310 nan 0.000 0.483 188 S N 3.442 119.353 115.700 0.353 0.000 2.596 188 S HA 0.664 5.135 4.470 0.001 0.000 0.318 188 S C -0.569 173.918 174.600 -0.189 0.000 1.097 188 S CA -0.681 57.600 58.200 0.136 0.000 1.080 188 S CB 1.165 64.513 63.200 0.247 0.000 0.991 188 S HN 0.727 nan 8.310 nan 0.000 0.471 189 V N 3.234 122.778 119.914 -0.618 0.000 2.612 189 V HA 0.733 4.853 4.120 0.001 0.000 0.301 189 V C -0.517 175.271 176.094 -0.510 0.000 1.046 189 V CA -0.033 61.785 62.300 -0.805 0.000 0.946 189 V CB 2.018 32.916 31.823 -1.542 0.000 1.003 189 V HN 1.073 nan 8.190 nan 0.000 0.459 190 T N 5.928 120.253 114.554 -0.382 0.000 2.864 190 T HA 0.581 4.932 4.350 0.001 0.000 0.299 190 T C -0.596 173.973 174.700 -0.218 0.000 1.011 190 T CA -0.335 61.610 62.100 -0.258 0.000 0.975 190 T CB 1.121 69.888 68.868 -0.169 0.000 0.962 190 T HN 0.846 nan 8.240 nan 0.000 0.448 191 V N 1.839 121.637 119.914 -0.194 0.000 3.019 191 V HA 0.793 4.913 4.120 0.001 0.000 0.317 191 V C -2.913 173.150 176.094 -0.052 0.000 1.094 191 V CA -3.479 58.751 62.300 -0.118 0.000 1.000 191 V CB 1.361 33.122 31.823 -0.103 0.000 1.060 191 V HN 0.423 nan 8.190 nan 0.000 0.443 192 P HA 0.137 nan 4.420 nan 0.000 0.267 192 P C 0.843 178.179 177.300 0.060 0.000 1.200 192 P CA 0.293 63.403 63.100 0.015 0.000 0.772 192 P CB 0.762 32.472 31.700 0.017 0.000 0.855 193 S N 1.387 117.127 115.700 0.065 0.000 2.447 193 S HA -0.115 4.356 4.470 0.001 0.000 0.233 193 S C 1.741 176.405 174.600 0.106 0.000 1.006 193 S CA 1.622 59.888 58.200 0.110 0.000 0.957 193 S CB -0.707 62.542 63.200 0.081 0.000 0.773 193 S HN 0.618 nan 8.310 nan 0.000 0.507 194 S N -0.573 115.168 115.700 0.069 0.000 2.522 194 S HA 0.128 4.598 4.470 0.001 0.000 0.227 194 S C 1.673 176.311 174.600 0.063 0.000 0.986 194 S CA 0.919 59.150 58.200 0.051 0.000 0.929 194 S CB -0.188 63.031 63.200 0.031 0.000 0.769 194 S HN 0.333 nan 8.310 nan 0.000 0.529 195 S N -0.360 115.398 115.700 0.096 0.000 2.524 195 S HA 0.301 4.772 4.470 0.001 0.000 0.216 195 S C -0.409 174.315 174.600 0.207 0.000 0.987 195 S CA -0.518 57.750 58.200 0.113 0.000 0.909 195 S CB -0.065 63.188 63.200 0.089 0.000 0.781 195 S HN 0.764 nan 8.310 nan 0.000 0.521 196 W N 0.970 122.267 121.300 -0.005 0.000 3.372 196 W HA 0.453 5.113 4.660 0.000 0.000 0.315 196 W C -2.859 173.662 176.519 0.004 0.000 1.223 196 W CA -1.537 55.809 57.345 0.002 0.000 1.202 196 W CB 1.234 30.692 29.460 -0.003 0.000 1.367 196 W HN -0.160 nan 8.180 nan 0.000 0.531 197 P HA -0.012 nan 4.420 nan 0.000 0.253 197 P C 1.256 178.277 177.300 -0.465 0.000 1.260 197 P CA 0.994 63.345 63.100 -1.249 0.000 0.800 197 P CB 0.166 31.040 31.700 -1.377 0.000 1.162 198 S N -1.619 113.946 115.700 -0.225 0.000 2.419 198 S HA -0.139 4.331 4.470 0.001 0.000 0.235 198 S C 0.793 175.362 174.600 -0.052 0.000 1.019 198 S CA 0.766 58.902 58.200 -0.107 0.000 0.982 198 S CB -0.522 62.648 63.200 -0.050 0.000 0.789 198 S HN 0.260 nan 8.310 nan 0.000 0.490 199 E N 0.001 120.197 120.200 -0.008 0.000 2.336 199 E HA 0.416 4.767 4.350 0.001 0.000 0.267 199 E C -1.255 175.413 176.600 0.113 0.000 0.906 199 E CA -0.621 55.810 56.400 0.052 0.000 0.781 199 E CB 1.850 31.597 29.700 0.078 0.000 1.261 199 E HN 0.035 nan 8.360 nan 0.000 0.436 200 T N 1.508 116.130 114.554 0.113 0.000 2.799 200 T HA 0.207 4.557 4.350 0.001 0.000 0.296 200 T C -0.618 174.216 174.700 0.223 0.000 0.947 200 T CA -0.165 62.028 62.100 0.155 0.000 1.141 200 T CB 0.286 69.217 68.868 0.105 0.000 0.891 200 T HN 0.105 nan 8.240 nan 0.000 0.533 201 V N 5.040 125.147 119.914 0.322 0.000 2.378 201 V HA 0.430 4.550 4.120 0.001 0.000 0.288 201 V C 0.203 176.492 176.094 0.324 0.000 1.016 201 V CA -0.663 61.828 62.300 0.318 0.000 0.840 201 V CB 1.715 33.701 31.823 0.272 0.000 0.994 201 V HN 0.946 nan 8.190 nan 0.000 0.431 202 T N 3.756 118.483 114.554 0.289 0.000 2.824 202 T HA 0.383 4.733 4.350 0.001 0.000 0.282 202 T C -0.240 174.479 174.700 0.032 0.000 0.993 202 T CA -0.419 61.776 62.100 0.158 0.000 0.967 202 T CB 1.340 70.255 68.868 0.078 0.000 0.960 202 T HN 0.916 nan 8.240 nan 0.000 0.441 203 c N 3.110 121.525 118.600 -0.309 0.000 2.350 203 c HA 0.686 5.256 4.570 0.001 0.000 0.348 203 c C -0.104 173.699 174.090 -0.478 0.000 1.260 203 c CA -0.970 54.825 56.329 -0.889 0.000 1.966 203 c CB -1.038 40.538 42.510 -1.556 0.000 2.380 203 c HN 0.919 nan 8.230 nan 0.000 0.535 204 N N 2.811 121.246 118.700 -0.442 0.000 2.621 204 N HA 0.492 5.232 4.740 0.001 0.000 0.237 204 N C -1.026 174.334 175.510 -0.250 0.000 0.997 204 N CA -0.475 52.421 53.050 -0.256 0.000 0.918 204 N CB 1.644 40.033 38.487 -0.164 0.000 1.122 204 N HN 0.633 nan 8.380 nan 0.000 0.510 205 V N 1.338 121.117 119.914 -0.225 0.000 2.407 205 V HA 0.717 4.838 4.120 0.001 0.000 0.278 205 V C 0.127 176.133 176.094 -0.147 0.000 1.037 205 V CA -0.734 61.444 62.300 -0.203 0.000 0.900 205 V CB 0.956 32.649 31.823 -0.216 0.000 0.983 205 V HN 0.682 nan 8.190 nan 0.000 0.459 206 A N 3.606 126.348 122.820 -0.130 0.000 2.330 206 A HA 0.617 4.937 4.320 0.001 0.000 0.313 206 A C -0.534 177.015 177.584 -0.058 0.000 1.124 206 A CA -0.501 51.485 52.037 -0.084 0.000 0.774 206 A CB 0.685 19.639 19.000 -0.076 0.000 1.198 206 A HN 0.968 nan 8.150 nan 0.000 0.465 207 H N 5.854 124.834 119.070 -0.149 0.000 2.645 207 H HA 0.258 4.814 4.556 0.001 0.000 0.257 207 H C -2.011 173.270 175.328 -0.078 0.000 1.269 207 H CA -1.949 54.011 56.048 -0.148 0.000 1.409 207 H CB 1.475 31.140 29.762 -0.162 0.000 1.434 207 H HN 0.466 nan 8.280 nan 0.000 0.505 208 P HA -0.187 nan 4.420 nan 0.000 0.217 208 P C 1.407 178.541 177.300 -0.276 0.000 1.148 208 P CA 1.442 64.417 63.100 -0.209 0.000 0.828 208 P CB 0.234 31.846 31.700 -0.146 0.000 0.783 209 A N 0.955 123.477 122.820 -0.497 0.000 1.883 209 A HA -0.184 4.137 4.320 0.001 0.000 0.217 209 A C 2.329 179.789 177.584 -0.207 0.000 1.186 209 A CA 2.699 54.521 52.037 -0.358 0.000 0.624 209 A CB -1.450 17.314 19.000 -0.393 0.000 0.822 209 A HN 0.422 nan 8.150 nan 0.000 0.444 210 S N -2.474 113.095 115.700 -0.219 0.000 2.575 210 S HA 0.255 4.726 4.470 0.001 0.000 0.215 210 S C 0.720 175.319 174.600 -0.001 0.000 0.966 210 S CA 0.827 59.037 58.200 0.016 0.000 0.911 210 S CB -0.129 63.196 63.200 0.209 0.000 0.780 210 S HN 0.796 nan 8.310 nan 0.000 0.514 211 S N 0.739 116.402 115.700 -0.061 0.000 3.476 211 S HA -0.137 4.333 4.470 0.001 0.000 0.309 211 S C 0.212 174.805 174.600 -0.011 0.000 1.222 211 S CA 1.073 59.249 58.200 -0.039 0.000 0.922 211 S CB -2.310 60.875 63.200 -0.025 0.000 1.023 211 S HN 0.796 nan 8.310 nan 0.000 0.591 212 T N 2.369 116.933 114.554 0.016 0.000 2.889 212 T HA 0.466 4.816 4.350 0.001 0.000 0.291 212 T C 0.116 174.815 174.700 -0.002 0.000 0.995 212 T CA -0.190 61.923 62.100 0.023 0.000 1.092 212 T CB 1.117 70.019 68.868 0.057 0.000 0.954 212 T HN 0.192 nan 8.240 nan 0.000 0.506 213 K N 1.944 122.331 120.400 -0.021 0.000 2.426 213 K HA 0.618 4.939 4.320 0.001 0.000 0.254 213 K C -1.384 175.186 176.600 -0.051 0.000 0.936 213 K CA -0.763 55.498 56.287 -0.042 0.000 0.801 213 K CB 2.245 34.719 32.500 -0.042 0.000 1.139 213 K HN 0.282 nan 8.250 nan 0.000 0.424 214 V N 2.588 122.456 119.914 -0.076 0.000 2.448 214 V HA 0.231 4.351 4.120 0.001 0.000 0.295 214 V C -0.742 175.292 176.094 -0.100 0.000 1.025 214 V CA -0.851 61.400 62.300 -0.082 0.000 0.859 214 V CB 1.694 33.457 31.823 -0.100 0.000 0.988 214 V HN 0.724 nan 8.190 nan 0.000 0.431 215 D N 4.030 124.385 120.400 -0.076 0.000 2.477 215 D HA 0.257 4.897 4.640 0.001 0.000 0.239 215 D C -0.218 176.048 176.300 -0.058 0.000 1.102 215 D CA -0.540 53.414 54.000 -0.077 0.000 0.901 215 D CB 1.863 42.634 40.800 -0.048 0.000 1.026 215 D HN 0.296 nan 8.370 nan 0.000 0.515 216 K N 1.801 122.151 120.400 -0.083 0.000 2.227 216 K HA 0.153 4.473 4.320 0.001 0.000 0.280 216 K C -0.323 176.283 176.600 0.010 0.000 1.041 216 K CA -0.556 55.710 56.287 -0.035 0.000 0.905 216 K CB 0.912 33.384 32.500 -0.047 0.000 1.068 216 K HN 0.021 nan 8.250 nan 0.000 0.470 217 K N 6.183 126.621 120.400 0.062 0.000 2.253 217 K HA 0.228 4.548 4.320 0.001 0.000 0.277 217 K C -0.393 176.313 176.600 0.178 0.000 1.053 217 K CA -0.628 55.732 56.287 0.121 0.000 0.892 217 K CB 0.485 33.048 32.500 0.104 0.000 1.102 217 K HN 0.549 nan 8.250 nan 0.000 0.469 218 I N 6.638 127.362 120.570 0.257 0.000 2.483 218 I HA 0.010 4.181 4.170 0.001 0.000 0.291 218 I C 0.356 176.739 176.117 0.443 0.000 1.112 218 I CA -0.259 61.230 61.300 0.314 0.000 1.350 218 I CB -0.265 37.905 38.000 0.283 0.000 1.419 218 I HN 0.296 nan 8.210 nan 0.000 0.523 219 V N 6.489 126.601 119.914 0.330 0.000 2.472 219 V HA 0.597 4.717 4.120 0.001 0.000 0.290 219 V C -2.169 174.124 176.094 0.331 0.000 1.037 219 V CA -1.975 60.490 62.300 0.275 0.000 0.908 219 V CB 1.102 33.009 31.823 0.141 0.000 0.985 219 V HN 0.522 nan 8.190 nan 0.000 0.454 220 P HA 0.187 nan 4.420 nan 0.000 0.269 220 P C -0.345 177.038 177.300 0.138 0.000 1.209 220 P CA -0.182 63.052 63.100 0.223 0.000 0.776 220 P CB 0.496 32.125 31.700 -0.119 0.000 0.876 221 R N 1.257 121.846 120.500 0.149 0.000 2.570 221 R HA 0.348 4.689 4.340 0.001 0.000 0.277 221 R C 0.818 177.152 176.300 0.057 0.000 1.039 221 R CA -0.207 55.950 56.100 0.096 0.000 1.065 221 R CB 0.196 30.550 30.300 0.090 0.000 0.964 221 R HN 0.565 nan 8.270 nan 0.000 0.428 222 A N 0.000 122.847 122.820 0.044 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.053 52.037 0.027 0.000 0.836 222 A CB 0.000 19.015 19.000 0.024 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486