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 1fl9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MESLTQYIPD EFSMLRFGKK FAEILLKLHT EKAIMVYLNG DLGAGKTTLT DATA SEQUENCE RGMLQGIGHQ GNVKSPTYTL VEEYNIAGKM IYHFDLYRLA DPEELEFMGI DATA SEQUENCE RDYFNTDSIC LIEWSEKGQG ILPEADILVN IDYYDDARNI ELIAQTNLGK DATA SEQUENCE NIISAFS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 2.405 122.586 120.200 -0.030 0.000 2.640 2 E HA 0.244 4.594 4.350 0.001 0.000 0.360 2 E C -0.600 175.980 176.600 -0.034 0.000 1.014 2 E CA 0.040 56.424 56.400 -0.027 0.000 0.757 2 E CB 1.191 30.876 29.700 -0.024 0.000 1.565 2 E HN 0.180 nan 8.360 nan 0.000 0.381 3 S N 4.829 120.511 115.700 -0.030 0.000 2.552 3 S HA 0.165 4.635 4.470 0.001 0.000 0.289 3 S C 0.079 174.660 174.600 -0.032 0.000 1.304 3 S CA -0.317 57.864 58.200 -0.032 0.000 1.063 3 S CB 0.652 63.838 63.200 -0.023 0.000 0.848 3 S HN 0.531 nan 8.310 nan 0.000 0.499 4 L N 2.755 123.951 121.223 -0.044 0.000 2.216 4 L HA 0.829 5.170 4.340 0.001 0.000 0.260 4 L C -0.165 176.691 176.870 -0.023 0.000 1.036 4 L CA -0.292 54.525 54.840 -0.039 0.000 0.914 4 L CB 1.613 43.615 42.059 -0.095 0.000 1.501 4 L HN 1.002 nan 8.230 nan 0.000 0.485 5 T N 0.864 115.418 114.554 0.000 0.000 2.893 5 T HA 0.407 4.758 4.350 0.001 0.000 0.337 5 T C -1.562 173.145 174.700 0.011 0.000 1.587 5 T CA -0.602 61.494 62.100 -0.006 0.000 1.066 5 T CB 2.149 71.024 68.868 0.012 0.000 1.414 5 T HN 0.449 nan 8.240 nan 0.000 0.488 6 Q N 1.513 121.281 119.800 -0.054 0.000 2.280 6 Q HA 0.233 4.573 4.340 0.001 0.000 0.259 6 Q C -1.711 174.288 176.000 -0.000 0.000 0.964 6 Q CA -0.680 55.092 55.803 -0.051 0.000 0.844 6 Q CB 2.344 30.914 28.738 -0.280 0.000 1.334 6 Q HN 0.782 nan 8.270 nan 0.000 0.423 7 Y N 3.594 123.875 120.300 -0.032 0.000 2.632 7 Y HA 0.148 4.699 4.550 0.002 0.000 0.329 7 Y C -0.452 175.438 175.900 -0.016 0.000 1.174 7 Y CA 0.457 58.548 58.100 -0.015 0.000 1.469 7 Y CB 0.291 38.757 38.460 0.011 0.000 1.242 7 Y HN 0.561 nan 8.280 nan 0.000 0.540 8 I N 10.438 130.659 120.570 -0.582 0.000 2.495 8 I HA 0.185 4.355 4.170 0.001 0.000 0.277 8 I C -1.772 173.984 176.117 -0.603 0.000 1.045 8 I CA -2.070 58.958 61.300 -0.453 0.000 1.135 8 I CB 1.756 39.601 38.000 -0.258 0.000 1.241 8 I HN 0.536 nan 8.210 nan 0.000 0.469 9 P HA -0.015 nan 4.420 nan 0.000 0.210 9 P C -0.159 177.062 177.300 -0.131 0.000 1.192 9 P CA 1.237 64.101 63.100 -0.393 0.000 0.913 9 P CB 0.355 31.950 31.700 -0.176 0.000 0.774 10 D N -1.342 119.033 120.400 -0.042 0.000 2.392 10 D HA 0.109 4.750 4.640 0.001 0.000 0.246 10 D C 1.256 177.589 176.300 0.056 0.000 1.013 10 D CA -0.708 53.313 54.000 0.036 0.000 0.993 10 D CB 1.537 42.396 40.800 0.098 0.000 1.219 10 D HN 0.011 nan 8.370 nan 0.000 0.538 11 E N 0.191 120.429 120.200 0.063 0.000 2.049 11 E HA -0.201 4.149 4.350 0.001 0.000 0.198 11 E C 1.788 178.417 176.600 0.049 0.000 1.007 11 E CA 1.258 57.671 56.400 0.022 0.000 0.809 11 E CB -0.126 29.564 29.700 -0.015 0.000 0.749 11 E HN 0.363 nan 8.360 nan 0.000 0.450 12 F N 0.965 120.917 119.950 0.003 0.000 2.111 12 F HA -0.314 4.214 4.527 0.003 0.000 0.300 12 F C 2.883 178.699 175.800 0.025 0.000 1.088 12 F CA 1.597 59.605 58.000 0.013 0.000 1.243 12 F CB -0.585 38.422 39.000 0.011 0.000 0.996 12 F HN -0.019 nan 8.300 nan 0.000 0.483 13 S N -0.531 115.301 115.700 0.221 0.000 2.359 13 S HA -0.270 4.200 4.470 0.001 0.000 0.222 13 S C 2.150 176.850 174.600 0.167 0.000 1.038 13 S CA 1.563 59.854 58.200 0.151 0.000 1.051 13 S CB -0.308 62.920 63.200 0.048 0.000 0.944 13 S HN 0.182 nan 8.310 nan 0.000 0.433 14 M N 1.441 121.106 119.600 0.108 0.000 2.151 14 M HA -0.144 4.337 4.480 0.001 0.000 0.256 14 M C 2.088 178.471 176.300 0.138 0.000 1.072 14 M CA 1.627 56.997 55.300 0.116 0.000 1.090 14 M CB -1.866 30.757 32.600 0.038 0.000 1.294 14 M HN 0.367 nan 8.290 nan 0.000 0.415 15 L N -1.376 119.887 121.223 0.067 0.000 2.064 15 L HA -0.324 4.016 4.340 0.001 0.000 0.216 15 L C 2.553 179.476 176.870 0.089 0.000 1.077 15 L CA 1.783 56.645 54.840 0.037 0.000 0.766 15 L CB -0.939 41.078 42.059 -0.071 0.000 0.890 15 L HN 0.396 nan 8.230 nan 0.000 0.435 16 R N -1.266 119.320 120.500 0.143 0.000 2.080 16 R HA -0.080 4.260 4.340 0.001 0.000 0.222 16 R C 2.264 178.630 176.300 0.110 0.000 1.107 16 R CA 0.927 57.097 56.100 0.118 0.000 0.980 16 R CB -0.251 30.128 30.300 0.133 0.000 0.879 16 R HN 0.144 nan 8.270 nan 0.000 0.439 17 F N 0.640 120.646 119.950 0.094 0.000 2.134 17 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 17 F C 2.041 177.968 175.800 0.211 0.000 1.097 17 F CA 1.821 59.914 58.000 0.154 0.000 1.264 17 F CB -0.469 38.626 39.000 0.157 0.000 1.001 17 F HN 0.023 nan 8.300 nan 0.000 0.479 18 G N -0.099 108.873 108.800 0.287 0.000 2.422 18 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 18 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 18 G C 1.745 176.705 174.900 0.100 0.000 1.140 18 G CA 0.740 45.966 45.100 0.210 0.000 0.775 18 G HN 0.329 nan 8.290 nan 0.000 0.545 19 K N 0.776 121.197 120.400 0.035 0.000 2.243 19 K HA 0.083 4.403 4.320 0.001 0.000 0.201 19 K C 2.197 178.774 176.600 -0.039 0.000 1.051 19 K CA 0.704 56.994 56.287 0.004 0.000 0.970 19 K CB -0.159 32.335 32.500 -0.009 0.000 0.755 19 K HN 0.174 nan 8.250 nan 0.000 0.465 20 K N -0.022 120.298 120.400 -0.133 0.000 2.147 20 K HA -0.122 4.199 4.320 0.001 0.000 0.205 20 K C 1.882 178.376 176.600 -0.176 0.000 1.049 20 K CA 1.219 57.320 56.287 -0.309 0.000 0.936 20 K CB -0.234 31.885 32.500 -0.634 0.000 0.722 20 K HN 0.050 nan 8.250 nan 0.000 0.446 21 F N 0.771 120.642 119.950 -0.132 0.000 2.051 21 F HA -0.188 4.340 4.527 0.002 0.000 0.296 21 F C 1.978 177.801 175.800 0.039 0.000 1.122 21 F CA 1.792 59.830 58.000 0.064 0.000 1.201 21 F CB -0.526 38.515 39.000 0.069 0.000 0.978 21 F HN 0.002 nan 8.300 nan 0.000 0.472 22 A N -0.530 122.533 122.820 0.404 0.000 2.030 22 A HA 0.020 4.340 4.320 0.001 0.000 0.215 22 A C 2.031 179.673 177.584 0.098 0.000 1.164 22 A CA 0.642 52.842 52.037 0.272 0.000 0.697 22 A CB -0.577 18.512 19.000 0.148 0.000 0.827 22 A HN 0.464 nan 8.150 nan 0.000 0.457 23 E N 0.733 120.954 120.200 0.036 0.000 2.049 23 E HA -0.268 4.082 4.350 0.001 0.000 0.198 23 E C 1.979 178.571 176.600 -0.012 0.000 1.007 23 E CA 1.850 58.245 56.400 -0.009 0.000 0.809 23 E CB -0.724 28.953 29.700 -0.039 0.000 0.749 23 E HN 0.886 nan 8.360 nan 0.000 0.450 24 I N -0.736 119.816 120.570 -0.030 0.000 2.315 24 I HA -0.265 3.905 4.170 0.001 0.000 0.251 24 I C 2.293 178.409 176.117 -0.002 0.000 1.125 24 I CA 1.454 62.735 61.300 -0.032 0.000 1.392 24 I CB -0.511 37.455 38.000 -0.058 0.000 1.065 24 I HN -0.020 nan 8.210 nan 0.000 0.424 25 L N 0.366 121.609 121.223 0.033 0.000 2.376 25 L HA -0.011 4.329 4.340 0.001 0.000 0.219 25 L C 2.394 179.272 176.870 0.013 0.000 1.133 25 L CA 0.709 55.580 54.840 0.051 0.000 0.816 25 L CB -0.337 41.801 42.059 0.132 0.000 0.933 25 L HN 0.345 nan 8.230 nan 0.000 0.449 26 L N -0.903 120.321 121.223 0.002 0.000 2.375 26 L HA -0.065 4.275 4.340 0.001 0.000 0.215 26 L C 2.436 179.300 176.870 -0.010 0.000 1.108 26 L CA 0.700 55.527 54.840 -0.022 0.000 0.830 26 L CB -0.171 41.876 42.059 -0.020 0.000 0.959 26 L HN 0.170 nan 8.230 nan 0.000 0.457 27 K N 0.209 120.609 120.400 -0.000 0.000 2.005 27 K HA 0.000 4.321 4.320 0.001 0.000 0.206 27 K C 0.420 177.040 176.600 0.033 0.000 1.044 27 K CA 0.436 56.729 56.287 0.011 0.000 0.942 27 K CB -0.005 32.492 32.500 -0.004 0.000 0.727 27 K HN -0.010 nan 8.250 nan 0.000 0.439 28 L N 2.514 123.753 121.223 0.027 0.000 2.597 28 L HA -0.053 4.288 4.340 0.001 0.000 0.271 28 L C 0.907 177.818 176.870 0.068 0.000 1.157 28 L CA 0.512 55.380 54.840 0.047 0.000 0.928 28 L CB -0.144 41.935 42.059 0.033 0.000 1.216 28 L HN 0.252 nan 8.230 nan 0.000 0.481 29 H N 2.668 121.744 119.070 0.009 0.000 2.172 29 H HA 0.237 4.793 4.556 0.001 0.000 0.346 29 H C -0.685 174.655 175.328 0.020 0.000 1.901 29 H CA -0.059 55.995 56.048 0.011 0.000 1.403 29 H CB 0.842 30.609 29.762 0.007 0.000 1.654 29 H HN 0.469 nan 8.280 nan 0.000 0.548 30 T N 1.387 116.050 114.554 0.182 0.000 2.812 30 T HA 0.152 4.502 4.350 0.001 0.000 0.282 30 T C 0.839 175.718 174.700 0.299 0.000 0.990 30 T CA -0.697 61.493 62.100 0.150 0.000 0.960 30 T CB 2.002 70.812 68.868 -0.096 0.000 0.948 30 T HN 0.613 nan 8.240 nan 0.000 0.438 31 E N 2.839 123.140 120.200 0.170 0.000 2.592 31 E HA 0.233 4.583 4.350 0.001 0.000 0.184 31 E C -0.025 176.633 176.600 0.096 0.000 1.056 31 E CA 0.118 56.590 56.400 0.121 0.000 1.151 31 E CB 0.563 30.313 29.700 0.083 0.000 1.435 31 E HN 0.272 nan 8.360 nan 0.000 0.496 32 K N 1.136 121.587 120.400 0.084 0.000 2.307 32 K HA 0.483 4.803 4.320 0.001 0.000 0.263 32 K C -0.834 175.822 176.600 0.094 0.000 0.973 32 K CA -0.121 56.213 56.287 0.079 0.000 0.846 32 K CB 1.642 34.176 32.500 0.056 0.000 1.100 32 K HN 0.322 nan 8.250 nan 0.000 0.438 33 A N 3.931 126.824 122.820 0.121 0.000 2.639 33 A HA -0.030 4.291 4.320 0.001 0.000 0.229 33 A C -0.059 177.616 177.584 0.151 0.000 1.062 33 A CA 0.391 52.527 52.037 0.165 0.000 0.761 33 A CB -0.108 19.056 19.000 0.274 0.000 0.988 33 A HN 0.820 nan 8.150 nan 0.000 0.510 34 I N 1.435 122.113 120.570 0.180 0.000 2.359 34 I HA 0.393 4.563 4.170 0.001 0.000 0.294 34 I C -0.392 175.866 176.117 0.234 0.000 0.987 34 I CA -0.258 61.145 61.300 0.171 0.000 1.225 34 I CB 1.254 39.342 38.000 0.146 0.000 1.366 34 I HN 0.614 nan 8.210 nan 0.000 0.466 35 M N 7.352 127.086 119.600 0.224 0.000 2.151 35 M HA 0.438 4.919 4.480 0.001 0.000 0.290 35 M C -1.277 175.226 176.300 0.338 0.000 0.965 35 M CA -0.667 54.829 55.300 0.327 0.000 0.930 35 M CB 1.615 34.462 32.600 0.413 0.000 1.560 35 M HN 0.113 nan 8.290 nan 0.000 0.438 36 V N 4.929 125.063 119.914 0.366 0.000 2.555 36 V HA 0.491 4.611 4.120 0.001 0.000 0.302 36 V C -1.305 175.101 176.094 0.521 0.000 1.038 36 V CA -0.611 61.893 62.300 0.339 0.000 0.887 36 V CB 2.075 33.990 31.823 0.155 0.000 0.991 36 V HN 0.589 nan 8.190 nan 0.000 0.434 37 Y N 4.379 124.696 120.300 0.029 0.000 2.944 37 Y HA 0.445 4.996 4.550 0.001 0.000 0.335 37 Y C 0.348 176.234 175.900 -0.023 0.000 1.075 37 Y CA -1.650 56.459 58.100 0.014 0.000 1.240 37 Y CB 0.614 39.081 38.460 0.012 0.000 1.167 37 Y HN 0.419 nan 8.280 nan 0.000 0.555 38 L N 3.956 125.228 121.223 0.081 0.000 2.827 38 L HA -0.096 4.244 4.340 0.001 0.000 0.280 38 L C -0.118 176.728 176.870 -0.040 0.000 1.122 38 L CA 0.731 55.569 54.840 -0.002 0.000 1.044 38 L CB -0.315 41.736 42.059 -0.012 0.000 1.402 38 L HN 0.488 nan 8.230 nan 0.000 0.467 39 N N 2.729 121.397 118.700 -0.053 0.000 2.417 39 N HA 0.701 5.442 4.740 0.001 0.000 0.274 39 N C -0.054 175.364 175.510 -0.153 0.000 0.987 39 N CA -0.190 52.776 53.050 -0.142 0.000 0.912 39 N CB 2.190 40.620 38.487 -0.095 0.000 1.177 39 N HN 0.590 nan 8.380 nan 0.000 0.490 40 G N 0.456 109.112 108.800 -0.240 0.000 2.649 40 G HA2 0.217 4.177 3.960 0.001 0.000 0.290 40 G HA3 0.217 4.177 3.960 0.001 0.000 0.290 40 G C -1.492 173.288 174.900 -0.198 0.000 1.426 40 G CA -0.555 44.447 45.100 -0.164 0.000 0.794 40 G HN 0.312 nan 8.290 nan 0.000 0.483 41 D N 0.075 120.443 120.400 -0.053 0.000 2.389 41 D HA 0.310 4.951 4.640 0.001 0.000 0.247 41 D C 0.584 176.849 176.300 -0.059 0.000 1.128 41 D CA -0.308 53.718 54.000 0.042 0.000 0.884 41 D CB 0.860 41.913 40.800 0.422 0.000 1.194 41 D HN 0.003 nan 8.370 nan 0.000 0.441 42 L N 3.328 124.563 121.223 0.019 0.000 2.742 42 L HA 0.230 4.570 4.340 0.001 0.000 0.275 42 L C 1.665 178.484 176.870 -0.084 0.000 1.141 42 L CA 0.791 55.641 54.840 0.017 0.000 0.987 42 L CB -0.589 41.554 42.059 0.139 0.000 1.319 42 L HN 0.801 nan 8.230 nan 0.000 0.478 43 G N 2.488 111.140 108.800 -0.245 0.000 2.175 43 G HA2 -0.177 3.783 3.960 0.001 0.000 0.182 43 G HA3 -0.177 3.783 3.960 0.001 0.000 0.182 43 G C 0.884 175.168 174.900 -1.027 0.000 1.003 43 G CA 0.288 45.127 45.100 -0.436 0.000 0.666 43 G HN 0.781 nan 8.290 nan 0.000 0.506 44 A N -0.169 122.151 122.820 -0.834 0.000 2.067 44 A HA 0.559 4.879 4.320 0.001 0.000 0.217 44 A C 2.402 179.761 177.584 -0.375 0.000 1.156 44 A CA 2.321 53.891 52.037 -0.779 0.000 0.683 44 A CB -0.247 18.631 19.000 -0.203 0.000 0.808 44 A HN 2.367 nan 8.150 nan 0.000 0.455 45 G N -0.495 108.135 108.800 -0.282 0.000 2.227 45 G HA2 -0.207 3.754 3.960 0.001 0.000 0.168 45 G HA3 -0.207 3.754 3.960 0.001 0.000 0.168 45 G C 0.864 175.705 174.900 -0.098 0.000 1.006 45 G CA 0.410 45.413 45.100 -0.161 0.000 0.684 45 G HN 0.557 nan 8.290 nan 0.000 0.489 46 K N -0.042 120.301 120.400 -0.094 0.000 2.144 46 K HA -0.165 4.156 4.320 0.001 0.000 0.209 46 K C 2.063 178.652 176.600 -0.017 0.000 1.047 46 K CA 1.939 58.195 56.287 -0.052 0.000 0.927 46 K CB -0.657 31.819 32.500 -0.041 0.000 0.716 46 K HN 0.259 nan 8.250 nan 0.000 0.454 47 T N 1.293 115.842 114.554 -0.008 0.000 2.737 47 T HA -0.079 4.271 4.350 0.001 0.000 0.265 47 T C 1.890 176.590 174.700 0.000 0.000 1.038 47 T CA 1.899 64.013 62.100 0.024 0.000 1.144 47 T CB -0.382 68.505 68.868 0.031 0.000 0.866 47 T HN 0.401 nan 8.240 nan 0.000 0.434 48 T N 2.426 116.966 114.554 -0.023 0.000 2.881 48 T HA 0.054 4.404 4.350 0.001 0.000 0.270 48 T C 1.909 176.599 174.700 -0.016 0.000 1.068 48 T CA 0.568 62.653 62.100 -0.026 0.000 1.131 48 T CB -0.353 68.494 68.868 -0.036 0.000 0.871 48 T HN 0.198 nan 8.240 nan 0.000 0.479 49 L N 0.894 122.108 121.223 -0.016 0.000 1.994 49 L HA -0.157 4.184 4.340 0.001 0.000 0.208 49 L C 2.834 179.676 176.870 -0.046 0.000 1.071 49 L CA 1.452 56.289 54.840 -0.004 0.000 0.745 49 L CB -0.811 41.236 42.059 -0.020 0.000 0.892 49 L HN 0.290 nan 8.230 nan 0.000 0.431 50 T N -1.183 113.327 114.554 -0.074 0.000 2.720 50 T HA -0.282 4.069 4.350 0.001 0.000 0.268 50 T C 1.913 176.561 174.700 -0.086 0.000 1.037 50 T CA 1.481 63.508 62.100 -0.122 0.000 1.144 50 T CB -0.280 68.516 68.868 -0.121 0.000 0.864 50 T HN 0.273 nan 8.240 nan 0.000 0.444 51 R N 0.524 120.999 120.500 -0.041 0.000 2.075 51 R HA -0.057 4.283 4.340 0.001 0.000 0.230 51 R C 2.909 179.186 176.300 -0.038 0.000 1.140 51 R CA 1.648 57.728 56.100 -0.032 0.000 0.928 51 R CB -0.845 29.442 30.300 -0.022 0.000 0.834 51 R HN 0.459 nan 8.270 nan 0.000 0.429 52 G N 0.825 109.608 108.800 -0.028 0.000 2.442 52 G HA2 -0.319 3.642 3.960 0.001 0.000 0.219 52 G HA3 -0.319 3.642 3.960 0.001 0.000 0.219 52 G C 1.402 176.296 174.900 -0.010 0.000 1.141 52 G CA 0.857 45.948 45.100 -0.015 0.000 0.763 52 G HN 0.326 nan 8.290 nan 0.000 0.554 53 M N -0.496 119.094 119.600 -0.017 0.000 2.066 53 M HA 0.016 4.496 4.480 0.001 0.000 0.259 53 M C 2.309 178.568 176.300 -0.068 0.000 1.074 53 M CA 1.500 56.780 55.300 -0.033 0.000 1.114 53 M CB -0.120 32.434 32.600 -0.076 0.000 1.306 53 M HN 0.178 nan 8.290 nan 0.000 0.411 54 L N 0.207 121.361 121.223 -0.116 0.000 2.240 54 L HA -0.059 4.281 4.340 0.001 0.000 0.211 54 L C 2.455 179.273 176.870 -0.087 0.000 1.106 54 L CA 1.352 56.096 54.840 -0.160 0.000 0.793 54 L CB -0.808 41.059 42.059 -0.320 0.000 0.927 54 L HN 0.413 nan 8.230 nan 0.000 0.446 55 Q N -0.676 119.097 119.800 -0.044 0.000 2.123 55 Q HA -0.070 4.270 4.340 0.001 0.000 0.199 55 Q C 2.231 178.220 176.000 -0.017 0.000 0.966 55 Q CA 1.181 56.977 55.803 -0.013 0.000 0.845 55 Q CB -0.288 28.436 28.738 -0.023 0.000 0.907 55 Q HN 0.599 nan 8.270 nan 0.000 0.439 56 G N 1.060 109.847 108.800 -0.023 0.000 2.432 56 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 56 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 56 G C 1.397 176.287 174.900 -0.016 0.000 1.135 56 G CA 0.468 45.558 45.100 -0.016 0.000 0.767 56 G HN 0.178 nan 8.290 nan 0.000 0.550 57 I N 0.295 120.851 120.570 -0.022 0.000 2.102 57 I HA 0.079 4.249 4.170 0.001 0.000 0.228 57 I C 2.569 178.682 176.117 -0.008 0.000 1.057 57 I CA 1.661 62.949 61.300 -0.021 0.000 1.334 57 I CB -0.397 37.581 38.000 -0.037 0.000 1.096 57 I HN 0.258 nan 8.210 nan 0.000 0.396 58 G N -2.126 106.677 108.800 0.005 0.000 3.102 58 G HA2 0.068 4.029 3.960 0.001 0.000 0.204 58 G HA3 0.068 4.029 3.960 0.001 0.000 0.204 58 G C 0.316 175.256 174.900 0.067 0.000 1.155 58 G CA -0.298 44.819 45.100 0.028 0.000 0.931 58 G HN 0.326 nan 8.290 nan 0.000 0.691 59 H N 1.510 120.545 119.070 -0.058 0.000 2.929 59 H HA 0.158 4.714 4.556 -0.000 0.000 0.317 59 H C 0.907 176.222 175.328 -0.022 0.000 1.031 59 H CA 0.568 56.588 56.048 -0.046 0.000 1.466 59 H CB 1.181 30.859 29.762 -0.140 0.000 1.482 59 H HN 0.311 nan 8.280 nan 0.000 0.561 60 Q N 3.948 123.504 119.800 -0.407 0.000 2.081 60 Q HA 0.151 4.492 4.340 0.001 0.000 0.220 60 Q C 0.444 176.213 176.000 -0.385 0.000 0.775 60 Q CA 0.061 55.686 55.803 -0.297 0.000 0.983 60 Q CB -0.075 28.584 28.738 -0.132 0.000 1.188 60 Q HN 0.648 nan 8.270 nan 0.000 0.458 61 G N 1.233 109.572 108.800 -0.768 0.000 2.611 61 G HA2 0.227 4.187 3.960 0.001 0.000 0.273 61 G HA3 0.227 4.187 3.960 0.001 0.000 0.273 61 G C -0.357 174.353 174.900 -0.317 0.000 1.305 61 G CA -0.648 44.216 45.100 -0.393 0.000 1.010 61 G HN 0.364 nan 8.290 nan 0.000 0.509 62 N N -1.166 117.511 118.700 -0.038 0.000 2.520 62 N HA 0.205 4.945 4.740 0.001 0.000 0.273 62 N C -0.325 175.323 175.510 0.230 0.000 1.155 62 N CA -0.681 52.394 53.050 0.042 0.000 0.967 62 N CB 1.892 40.411 38.487 0.054 0.000 1.092 62 N HN 0.106 nan 8.380 nan 0.000 0.457 63 V N 2.814 122.879 119.914 0.252 0.000 2.485 63 V HA -0.058 4.062 4.120 0.001 0.000 0.287 63 V C 0.433 176.705 176.094 0.298 0.000 1.022 63 V CA 0.288 62.819 62.300 0.384 0.000 1.067 63 V CB 0.052 31.977 31.823 0.170 0.000 0.967 63 V HN 0.631 nan 8.190 nan 0.000 0.479 64 K N 3.169 123.792 120.400 0.371 0.000 2.149 64 K HA 0.288 4.608 4.320 0.001 0.000 0.245 64 K C 0.254 176.945 176.600 0.153 0.000 1.024 64 K CA -0.013 56.404 56.287 0.217 0.000 0.899 64 K CB 0.331 32.931 32.500 0.167 0.000 1.038 64 K HN 0.550 nan 8.250 nan 0.000 0.496 65 S N 1.341 117.083 115.700 0.069 0.000 2.528 65 S HA 0.281 4.752 4.470 0.001 0.000 0.303 65 S C -2.015 172.549 174.600 -0.060 0.000 1.123 65 S CA -1.704 56.499 58.200 0.006 0.000 1.138 65 S CB 0.266 63.474 63.200 0.013 0.000 0.984 65 S HN 0.330 nan 8.310 nan 0.000 0.474 66 P HA -0.051 nan 4.420 nan 0.000 0.238 66 P C 1.227 178.425 177.300 -0.170 0.000 1.175 66 P CA 0.656 63.639 63.100 -0.194 0.000 0.757 66 P CB -0.207 31.281 31.700 -0.353 0.000 0.839 67 T N -0.857 113.601 114.554 -0.161 0.000 2.531 67 T HA -0.259 4.091 4.350 0.001 0.000 0.261 67 T C 1.291 175.823 174.700 -0.280 0.000 1.141 67 T CA 1.801 63.756 62.100 -0.242 0.000 1.176 67 T CB -1.069 67.597 68.868 -0.337 0.000 0.863 67 T HN 0.161 nan 8.240 nan 0.000 0.424 68 Y N 1.316 121.560 120.300 -0.093 0.000 2.519 68 Y HA 0.054 4.602 4.550 -0.004 0.000 0.287 68 Y C 2.871 178.704 175.900 -0.112 0.000 1.128 68 Y CA 0.522 58.561 58.100 -0.102 0.000 1.282 68 Y CB -0.728 37.680 38.460 -0.086 0.000 1.027 68 Y HN 0.265 nan 8.280 nan 0.000 0.551 69 T N -0.986 113.569 114.554 0.002 0.000 2.937 69 T HA -0.065 4.285 4.350 0.001 0.000 0.260 69 T C 1.276 175.894 174.700 -0.137 0.000 1.051 69 T CA 1.065 63.122 62.100 -0.071 0.000 1.141 69 T CB -0.245 68.560 68.868 -0.104 0.000 0.879 69 T HN 0.201 nan 8.240 nan 0.000 0.459 70 L N -0.457 120.674 121.223 -0.154 0.000 5.044 70 L HA -0.152 4.189 4.340 0.001 0.000 0.412 70 L C -0.672 175.971 176.870 -0.379 0.000 0.971 70 L CA 0.455 55.189 54.840 -0.177 0.000 1.411 70 L CB -1.217 40.768 42.059 -0.123 0.000 1.884 70 L HN 0.221 nan 8.230 nan 0.000 0.631 71 V N -1.629 118.023 119.914 -0.437 0.000 3.177 71 V HA 0.746 4.867 4.120 0.001 0.000 0.287 71 V C -0.937 174.946 176.094 -0.352 0.000 1.465 71 V CA -0.898 60.984 62.300 -0.696 0.000 1.020 71 V CB 2.134 33.406 31.823 -0.919 0.000 1.152 71 V HN 0.031 nan 8.190 nan 0.000 0.448 72 E N 1.782 121.856 120.200 -0.209 0.000 2.343 72 E HA 0.592 4.943 4.350 0.001 0.000 0.286 72 E C -1.365 175.288 176.600 0.089 0.000 0.915 72 E CA -0.492 55.866 56.400 -0.070 0.000 0.784 72 E CB 2.106 31.802 29.700 -0.006 0.000 1.251 72 E HN 0.915 nan 8.360 nan 0.000 0.407 73 E N 1.703 121.811 120.200 -0.153 0.000 2.343 73 E HA 0.768 5.119 4.350 0.001 0.000 0.270 73 E C -1.049 175.326 176.600 -0.375 0.000 0.895 73 E CA -0.858 55.565 56.400 0.039 0.000 0.767 73 E CB 1.850 31.721 29.700 0.284 0.000 1.248 73 E HN 0.244 nan 8.360 nan 0.000 0.440 74 Y N -0.126 120.119 120.300 -0.091 0.000 2.544 74 Y HA 0.404 4.953 4.550 -0.001 0.000 0.342 74 Y C -0.656 175.174 175.900 -0.115 0.000 1.062 74 Y CA -1.446 56.584 58.100 -0.117 0.000 1.023 74 Y CB 1.726 40.049 38.460 -0.228 0.000 1.308 74 Y HN 0.601 nan 8.280 nan 0.000 0.457 75 N N 2.239 120.986 118.700 0.079 0.000 2.469 75 N HA 0.447 5.188 4.740 0.001 0.000 0.253 75 N C -1.876 173.653 175.510 0.031 0.000 0.970 75 N CA -0.178 52.882 53.050 0.016 0.000 0.940 75 N CB 0.571 39.053 38.487 -0.008 0.000 1.128 75 N HN 0.608 nan 8.380 nan 0.000 0.503 76 I N 2.500 123.070 120.570 -0.000 0.000 2.466 76 I HA 0.333 4.504 4.170 0.001 0.000 0.289 76 I C 0.706 176.809 176.117 -0.022 0.000 1.026 76 I CA -0.663 60.635 61.300 -0.003 0.000 1.078 76 I CB 1.510 39.500 38.000 -0.017 0.000 1.249 76 I HN 0.608 nan 8.210 nan 0.000 0.429 77 A N 4.992 127.804 122.820 -0.013 0.000 2.715 77 A HA 0.041 4.362 4.320 0.001 0.000 0.301 77 A C 1.460 179.028 177.584 -0.027 0.000 1.515 77 A CA 1.343 53.371 52.037 -0.016 0.000 0.816 77 A CB -1.914 17.077 19.000 -0.015 0.000 1.004 77 A HN 2.217 nan 8.150 nan 0.000 0.483 78 G N -2.586 106.194 108.800 -0.033 0.000 2.141 78 G HA2 -0.115 3.845 3.960 0.001 0.000 0.231 78 G HA3 -0.115 3.845 3.960 0.001 0.000 0.231 78 G C -0.128 174.717 174.900 -0.091 0.000 0.984 78 G CA 0.869 45.943 45.100 -0.042 0.000 0.660 78 G HN 1.280 nan 8.290 nan 0.000 0.525 79 K N 0.321 120.660 120.400 -0.102 0.000 2.545 79 K HA 0.623 4.943 4.320 0.001 0.000 0.252 79 K C 0.297 176.792 176.600 -0.174 0.000 0.948 79 K CA -0.524 55.671 56.287 -0.153 0.000 0.827 79 K CB 0.995 33.412 32.500 -0.138 0.000 1.128 79 K HN 0.304 nan 8.250 nan 0.000 0.429 80 M N 4.219 123.658 119.600 -0.268 0.000 3.176 80 M HA 0.369 4.850 4.480 0.001 0.000 0.284 80 M C -0.134 175.813 176.300 -0.587 0.000 1.392 80 M CA -0.494 54.612 55.300 -0.323 0.000 1.520 80 M CB -0.378 32.058 32.600 -0.273 0.000 1.100 80 M HN 0.230 nan 8.290 nan 0.000 0.555 81 I N 0.875 121.265 120.570 -0.299 0.000 3.114 81 I HA -0.201 3.970 4.170 0.001 0.000 0.320 81 I C -0.875 175.191 176.117 -0.085 0.000 1.230 81 I CA 0.718 61.899 61.300 -0.198 0.000 1.440 81 I CB -0.915 37.033 38.000 -0.086 0.000 1.334 81 I HN 0.463 nan 8.210 nan 0.000 0.532 82 Y N 5.558 125.967 120.300 0.181 0.000 2.369 82 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 82 Y C 0.514 176.706 175.900 0.488 0.000 0.961 82 Y CA -0.774 57.553 58.100 0.379 0.000 1.186 82 Y CB 0.488 39.227 38.460 0.465 0.000 1.139 82 Y HN 0.503 nan 8.280 nan 0.000 0.494 83 H N 3.430 122.796 119.070 0.494 0.000 2.527 83 H HA 0.432 4.989 4.556 0.001 0.000 0.321 83 H C -1.444 174.021 175.328 0.228 0.000 1.087 83 H CA -0.452 55.801 56.048 0.342 0.000 1.337 83 H CB 0.574 30.470 29.762 0.222 0.000 1.440 83 H HN 0.423 nan 8.280 nan 0.000 0.490 84 F N 3.034 123.309 119.950 0.541 0.000 2.507 84 F HA 0.134 4.663 4.527 0.003 0.000 0.328 84 F C -0.308 175.545 175.800 0.089 0.000 1.136 84 F CA -1.006 57.103 58.000 0.183 0.000 0.930 84 F CB 1.646 40.726 39.000 0.134 0.000 1.166 84 F HN 0.545 nan 8.300 nan 0.000 0.436 85 D N 4.102 124.499 120.400 -0.004 0.000 2.454 85 D HA 0.252 4.892 4.640 0.001 0.000 0.225 85 D C -0.105 176.274 176.300 0.131 0.000 1.081 85 D CA -0.196 53.842 54.000 0.064 0.000 0.864 85 D CB 1.106 41.865 40.800 -0.068 0.000 1.040 85 D HN 0.341 nan 8.370 nan 0.000 0.517 86 L N 4.771 126.136 121.223 0.236 0.000 2.728 86 L HA 0.094 4.435 4.340 0.001 0.000 0.235 86 L C 1.085 178.100 176.870 0.241 0.000 1.197 86 L CA -0.093 54.872 54.840 0.210 0.000 0.992 86 L CB -0.906 41.280 42.059 0.212 0.000 1.263 86 L HN 0.477 nan 8.230 nan 0.000 0.484 87 Y N 0.332 120.659 120.300 0.045 0.000 2.153 87 Y HA -0.165 4.384 4.550 -0.001 0.000 0.289 87 Y C 2.378 178.152 175.900 -0.211 0.000 1.127 87 Y CA 1.394 59.405 58.100 -0.149 0.000 1.131 87 Y CB 0.136 38.321 38.460 -0.459 0.000 0.995 87 Y HN 0.064 nan 8.280 nan 0.000 0.505 88 R N 0.746 120.993 120.500 -0.421 0.000 2.120 88 R HA -0.085 4.256 4.340 0.001 0.000 0.234 88 R C 0.568 176.712 176.300 -0.261 0.000 1.123 88 R CA 0.353 56.173 56.100 -0.466 0.000 0.975 88 R CB -1.728 28.381 30.300 -0.319 0.000 0.866 88 R HN 0.362 nan 8.270 nan 0.000 0.446 89 L N 0.944 122.091 121.223 -0.126 0.000 2.737 89 L HA -0.105 4.235 4.340 0.001 0.000 0.279 89 L C 0.955 177.796 176.870 -0.048 0.000 1.200 89 L CA 0.452 55.267 54.840 -0.042 0.000 0.952 89 L CB 0.636 42.716 42.059 0.035 0.000 1.240 89 L HN 0.195 nan 8.230 nan 0.000 0.486 90 A N 3.407 126.201 122.820 -0.043 0.000 2.195 90 A HA 0.235 4.556 4.320 0.001 0.000 0.210 90 A C 0.107 177.694 177.584 0.006 0.000 1.165 90 A CA 0.829 52.846 52.037 -0.032 0.000 0.806 90 A CB -0.603 18.370 19.000 -0.045 0.000 0.847 90 A HN 0.922 nan 8.150 nan 0.000 0.482 91 D N -4.175 116.240 120.400 0.026 0.000 2.653 91 D HA 0.297 4.937 4.640 0.001 0.000 0.258 91 D C -2.610 173.732 176.300 0.069 0.000 1.252 91 D CA -1.059 52.968 54.000 0.046 0.000 0.777 91 D CB 0.654 41.480 40.800 0.043 0.000 1.339 91 D HN -0.171 nan 8.370 nan 0.000 0.422 92 P HA -0.139 nan 4.420 nan 0.000 0.221 92 P C 0.777 178.123 177.300 0.076 0.000 1.150 92 P CA 1.023 64.160 63.100 0.061 0.000 0.800 92 P CB 0.376 32.097 31.700 0.036 0.000 0.787 93 E N 0.366 120.630 120.200 0.108 0.000 2.070 93 E HA -0.201 4.149 4.350 0.001 0.000 0.197 93 E C 2.032 178.838 176.600 0.343 0.000 1.004 93 E CA 1.089 57.587 56.400 0.163 0.000 0.805 93 E CB -0.192 29.641 29.700 0.221 0.000 0.744 93 E HN 0.341 nan 8.360 nan 0.000 0.451 94 E N 0.710 121.186 120.200 0.461 0.000 2.110 94 E HA -0.167 4.183 4.350 0.001 0.000 0.193 94 E C 2.327 179.227 176.600 0.499 0.000 0.988 94 E CA 0.612 57.425 56.400 0.689 0.000 0.804 94 E CB -0.281 29.551 29.700 0.221 0.000 0.745 94 E HN 0.351 nan 8.360 nan 0.000 0.458 95 L N 0.708 122.061 121.223 0.217 0.000 2.189 95 L HA -0.197 4.143 4.340 0.001 0.000 0.214 95 L C 2.430 179.335 176.870 0.058 0.000 1.097 95 L CA 1.223 56.146 54.840 0.138 0.000 0.764 95 L CB -0.460 41.655 42.059 0.094 0.000 0.900 95 L HN 0.143 nan 8.230 nan 0.000 0.436 96 E N -0.215 119.918 120.200 -0.112 0.000 2.427 96 E HA -0.114 4.236 4.350 0.001 0.000 0.196 96 E C 1.889 178.236 176.600 -0.423 0.000 1.028 96 E CA 0.340 56.556 56.400 -0.307 0.000 0.864 96 E CB 0.177 29.613 29.700 -0.440 0.000 0.813 96 E HN 0.421 nan 8.360 nan 0.000 0.514 97 F N 0.668 120.623 119.950 0.009 0.000 2.147 97 F HA -0.076 4.452 4.527 0.001 0.000 0.291 97 F C 2.493 178.268 175.800 -0.042 0.000 1.093 97 F CA 0.965 58.958 58.000 -0.012 0.000 1.263 97 F CB -0.565 38.418 39.000 -0.028 0.000 1.036 97 F HN 0.070 nan 8.300 nan 0.000 0.481 98 M N 0.085 119.733 119.600 0.080 0.000 2.123 98 M HA 0.123 4.603 4.480 0.001 0.000 0.263 98 M C 2.202 178.382 176.300 -0.200 0.000 1.069 98 M CA 2.151 57.328 55.300 -0.204 0.000 1.133 98 M CB -1.899 30.416 32.600 -0.475 0.000 1.356 98 M HN 0.168 nan 8.290 nan 0.000 0.415 99 G N 0.862 109.639 108.800 -0.039 0.000 2.537 99 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 99 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 99 G C 1.327 176.366 174.900 0.233 0.000 1.111 99 G CA 0.752 45.968 45.100 0.192 0.000 0.748 99 G HN 0.485 nan 8.290 nan 0.000 0.564 100 I N -0.420 120.243 120.570 0.155 0.000 2.852 100 I HA 0.085 4.255 4.170 0.001 0.000 0.264 100 I C 2.749 178.944 176.117 0.129 0.000 1.179 100 I CA 0.283 61.653 61.300 0.116 0.000 1.480 100 I CB 0.042 38.077 38.000 0.058 0.000 1.111 100 I HN 0.040 nan 8.210 nan 0.000 0.441 101 R N 0.644 121.251 120.500 0.178 0.000 2.064 101 R HA 0.017 4.357 4.340 0.001 0.000 0.228 101 R C -0.292 176.073 176.300 0.109 0.000 1.144 101 R CA 1.266 57.453 56.100 0.145 0.000 0.932 101 R CB -0.456 29.954 30.300 0.184 0.000 0.833 101 R HN 0.267 nan 8.270 nan 0.000 0.429 102 D N -3.173 117.288 120.400 0.103 0.000 2.521 102 D HA 0.169 4.809 4.640 0.001 0.000 0.195 102 D C -1.159 174.933 176.300 -0.348 0.000 1.286 102 D CA -0.255 53.737 54.000 -0.015 0.000 0.854 102 D CB 0.927 41.711 40.800 -0.027 0.000 1.723 102 D HN 0.007 nan 8.370 nan 0.000 0.550 103 Y N 0.313 120.488 120.300 -0.208 0.000 2.524 103 Y HA 0.303 4.853 4.550 0.000 0.000 0.276 103 Y C 0.623 176.115 175.900 -0.679 0.000 1.155 103 Y CA -0.151 57.491 58.100 -0.764 0.000 1.165 103 Y CB 0.658 38.562 38.460 -0.926 0.000 1.306 103 Y HN 0.377 nan 8.280 nan 0.000 0.522 104 F N -0.370 119.653 119.950 0.122 0.000 2.724 104 F HA 0.289 4.817 4.527 0.001 0.000 0.310 104 F C 0.606 176.465 175.800 0.099 0.000 1.107 104 F CA -0.783 57.285 58.000 0.114 0.000 1.218 104 F CB -0.169 38.865 39.000 0.056 0.000 1.042 104 F HN -0.154 nan 8.300 nan 0.000 0.540 105 N N 0.169 118.983 118.700 0.189 0.000 2.294 105 N HA -0.016 4.724 4.740 0.001 0.000 0.275 105 N C 0.622 176.206 175.510 0.124 0.000 1.291 105 N CA 0.248 53.384 53.050 0.143 0.000 0.933 105 N CB -0.123 38.423 38.487 0.098 0.000 1.096 105 N HN -0.083 nan 8.380 nan 0.000 0.525 106 T N 0.662 115.274 114.554 0.096 0.000 2.946 106 T HA -0.069 4.282 4.350 0.001 0.000 0.312 106 T C -0.531 174.188 174.700 0.032 0.000 1.066 106 T CA 0.637 62.785 62.100 0.081 0.000 1.138 106 T CB -0.413 68.514 68.868 0.098 0.000 1.014 106 T HN 0.486 nan 8.240 nan 0.000 0.544 107 D N 1.812 122.197 120.400 -0.024 0.000 2.907 107 D HA -0.122 4.518 4.640 0.001 0.000 0.226 107 D C -0.246 175.979 176.300 -0.125 0.000 1.141 107 D CA 0.925 54.847 54.000 -0.130 0.000 0.779 107 D CB -1.634 39.094 40.800 -0.120 0.000 1.095 107 D HN 0.322 nan 8.370 nan 0.000 0.430 108 S N 0.361 116.044 115.700 -0.028 0.000 2.695 108 S HA 0.326 4.797 4.470 0.001 0.000 0.275 108 S C 0.625 175.239 174.600 0.024 0.000 1.203 108 S CA -0.568 57.641 58.200 0.015 0.000 1.061 108 S CB 0.381 63.711 63.200 0.217 0.000 1.152 108 S HN 0.233 nan 8.310 nan 0.000 0.495 109 I N 2.859 123.373 120.570 -0.094 0.000 2.471 109 I HA 0.055 4.225 4.170 0.001 0.000 0.294 109 I C -0.105 176.039 176.117 0.044 0.000 1.123 109 I CA 0.023 61.312 61.300 -0.017 0.000 1.336 109 I CB -0.033 37.926 38.000 -0.068 0.000 1.430 109 I HN 0.485 nan 8.210 nan 0.000 0.533 110 C N 7.541 126.935 119.300 0.155 0.000 2.285 110 C HA 0.440 4.901 4.460 0.001 0.000 0.335 110 C C 0.263 175.359 174.990 0.177 0.000 1.267 110 C CA -0.570 58.577 59.018 0.216 0.000 1.762 110 C CB 0.613 28.487 27.740 0.222 0.000 2.365 110 C HN 0.586 nan 8.230 nan 0.000 0.527 111 L N 6.669 128.010 121.223 0.196 0.000 2.388 111 L HA 0.618 4.958 4.340 0.001 0.000 0.267 111 L C -0.949 176.061 176.870 0.234 0.000 0.995 111 L CA -0.076 54.828 54.840 0.107 0.000 0.864 111 L CB 0.184 42.209 42.059 -0.056 0.000 1.216 111 L HN 0.589 nan 8.230 nan 0.000 0.430 112 I N 3.075 123.743 120.570 0.164 0.000 2.693 112 I HA 0.466 4.637 4.170 0.001 0.000 0.303 112 I C -0.278 175.936 176.117 0.162 0.000 1.025 112 I CA -0.530 60.892 61.300 0.204 0.000 1.086 112 I CB 2.396 40.343 38.000 -0.088 0.000 1.268 112 I HN 0.646 nan 8.210 nan 0.000 0.440 113 E N 2.153 122.482 120.200 0.215 0.000 2.355 113 E HA 0.271 4.621 4.350 0.001 0.000 0.261 113 E C -1.297 175.423 176.600 0.200 0.000 0.943 113 E CA -0.456 56.042 56.400 0.164 0.000 0.806 113 E CB 1.350 31.187 29.700 0.229 0.000 1.286 113 E HN 0.452 nan 8.360 nan 0.000 0.424 114 W N 0.960 122.270 121.300 0.017 0.000 6.105 114 W HA -0.295 4.365 4.660 0.000 0.000 0.377 114 W C 1.653 178.189 176.519 0.029 0.000 1.366 114 W CA 0.862 58.209 57.345 0.003 0.000 1.011 114 W CB -2.086 27.379 29.460 0.008 0.000 2.481 114 W HN 0.646 nan 8.180 nan 0.000 1.597 115 S N -0.940 114.810 115.700 0.083 0.000 2.448 115 S HA -0.429 4.041 4.470 0.001 0.000 0.250 115 S C 1.623 176.293 174.600 0.117 0.000 1.088 115 S CA 1.950 60.158 58.200 0.014 0.000 1.058 115 S CB -0.365 62.897 63.200 0.104 0.000 0.873 115 S HN 0.583 nan 8.310 nan 0.000 0.473 116 E N 1.736 122.033 120.200 0.161 0.000 2.171 116 E HA -0.152 4.199 4.350 0.001 0.000 0.197 116 E C 1.987 178.685 176.600 0.163 0.000 0.997 116 E CA 1.160 57.660 56.400 0.167 0.000 0.810 116 E CB -0.305 29.510 29.700 0.191 0.000 0.738 116 E HN 0.598 nan 8.360 nan 0.000 0.467 117 K N 0.668 121.182 120.400 0.190 0.000 1.963 117 K HA -0.078 4.242 4.320 0.001 0.000 0.216 117 K C 1.827 178.489 176.600 0.104 0.000 1.045 117 K CA 1.192 57.570 56.287 0.153 0.000 0.954 117 K CB -1.266 31.342 32.500 0.179 0.000 0.732 117 K HN 0.209 nan 8.250 nan 0.000 0.442 118 G N 3.194 112.045 108.800 0.085 0.000 2.800 118 G HA2 -0.140 3.820 3.960 0.001 0.000 0.268 118 G HA3 -0.140 3.820 3.960 0.001 0.000 0.268 118 G C 0.664 175.588 174.900 0.039 0.000 0.707 118 G CA 0.065 45.194 45.100 0.047 0.000 2.070 118 G HN 0.348 nan 8.290 nan 0.000 0.579 119 Q N -0.190 119.642 119.800 0.053 0.000 2.472 119 Q HA 0.048 4.389 4.340 0.001 0.000 0.208 119 Q C 1.932 177.945 176.000 0.022 0.000 0.958 119 Q CA 0.781 56.616 55.803 0.053 0.000 0.932 119 Q CB 0.510 29.282 28.738 0.055 0.000 1.007 119 Q HN 0.598 nan 8.270 nan 0.000 0.508 120 G N -0.063 108.736 108.800 -0.002 0.000 2.443 120 G HA2 0.007 3.967 3.960 0.001 0.000 0.188 120 G HA3 0.007 3.967 3.960 0.001 0.000 0.188 120 G C 1.105 175.961 174.900 -0.074 0.000 1.654 120 G CA -0.269 44.814 45.100 -0.028 0.000 0.685 120 G HN 0.069 nan 8.290 nan 0.000 0.694 121 I N 1.940 122.467 120.570 -0.071 0.000 2.248 121 I HA -0.031 4.139 4.170 0.001 0.000 0.248 121 I C 1.169 177.126 176.117 -0.266 0.000 1.107 121 I CA 0.887 62.119 61.300 -0.112 0.000 1.373 121 I CB -0.883 37.086 38.000 -0.052 0.000 1.055 121 I HN 0.017 nan 8.210 nan 0.000 0.418 122 L N 1.908 122.979 121.223 -0.254 0.000 2.439 122 L HA 0.142 4.482 4.340 0.001 0.000 0.269 122 L C -1.672 174.957 176.870 -0.403 0.000 1.179 122 L CA -1.185 53.347 54.840 -0.513 0.000 0.828 122 L CB -0.402 41.521 42.059 -0.227 0.000 1.106 122 L HN -0.045 nan 8.230 nan 0.000 0.467 123 P HA 0.055 nan 4.420 nan 0.000 0.285 123 P C -0.711 176.595 177.300 0.010 0.000 1.282 123 P CA -0.362 62.606 63.100 -0.220 0.000 0.778 123 P CB 0.416 32.014 31.700 -0.169 0.000 1.222 124 E N -0.836 119.371 120.200 0.012 0.000 2.283 124 E HA 0.441 4.791 4.350 0.001 0.000 0.278 124 E C -0.275 176.282 176.600 -0.072 0.000 1.027 124 E CA -0.846 55.545 56.400 -0.016 0.000 0.843 124 E CB 0.547 30.213 29.700 -0.056 0.000 1.062 124 E HN 0.343 nan 8.360 nan 0.000 0.401 125 A N 4.022 126.556 122.820 -0.476 0.000 2.500 125 A HA -0.043 4.278 4.320 0.001 0.000 0.285 125 A C 0.373 177.839 177.584 -0.196 0.000 1.183 125 A CA -0.342 51.377 52.037 -0.530 0.000 0.851 125 A CB -0.271 17.933 19.000 -1.326 0.000 1.091 125 A HN 0.616 nan 8.150 nan 0.000 0.521 126 D N 2.122 122.501 120.400 -0.034 0.000 2.137 126 D HA -0.178 4.462 4.640 0.001 0.000 0.189 126 D C 0.834 177.120 176.300 -0.023 0.000 0.998 126 D CA 1.824 55.818 54.000 -0.011 0.000 0.839 126 D CB -0.468 40.357 40.800 0.042 0.000 0.962 126 D HN 0.637 nan 8.370 nan 0.000 0.446 127 I N -0.840 119.750 120.570 0.033 0.000 3.210 127 I HA 0.378 4.548 4.170 0.001 0.000 0.316 127 I C -0.252 175.877 176.117 0.020 0.000 1.067 127 I CA -0.758 60.574 61.300 0.054 0.000 1.047 127 I CB 0.806 38.917 38.000 0.185 0.000 1.352 127 I HN -0.182 nan 8.210 nan 0.000 0.565 128 L N 1.917 123.172 121.223 0.054 0.000 2.516 128 L HA 0.488 4.828 4.340 0.001 0.000 0.267 128 L C -1.374 175.551 176.870 0.092 0.000 0.957 128 L CA -0.255 54.604 54.840 0.033 0.000 0.860 128 L CB 2.058 44.090 42.059 -0.044 0.000 1.265 128 L HN 0.232 nan 8.230 nan 0.000 0.403 129 V N 3.121 123.095 119.914 0.099 0.000 2.284 129 V HA 0.373 4.493 4.120 0.001 0.000 0.274 129 V C -0.461 175.648 176.094 0.025 0.000 1.023 129 V CA -0.489 61.865 62.300 0.089 0.000 0.808 129 V CB 1.325 33.179 31.823 0.052 0.000 1.035 129 V HN 0.677 nan 8.190 nan 0.000 0.445 130 N N 5.126 123.830 118.700 0.007 0.000 3.044 130 N HA 0.408 5.149 4.740 0.001 0.000 0.254 130 N C -0.060 175.434 175.510 -0.027 0.000 1.253 130 N CA -0.543 52.496 53.050 -0.019 0.000 0.944 130 N CB 0.424 38.900 38.487 -0.018 0.000 1.217 130 N HN 0.454 nan 8.380 nan 0.000 0.498 131 I N -0.212 120.336 120.570 -0.036 0.000 3.094 131 I HA 0.044 4.215 4.170 0.001 0.000 0.291 131 I C 0.597 176.723 176.117 0.016 0.000 1.250 131 I CA 0.549 61.831 61.300 -0.030 0.000 1.401 131 I CB 0.096 38.065 38.000 -0.051 0.000 1.343 131 I HN 0.377 nan 8.210 nan 0.000 0.599 132 D N 2.583 123.015 120.400 0.053 0.000 2.934 132 D HA 0.588 5.229 4.640 0.001 0.000 0.230 132 D C -1.312 175.124 176.300 0.227 0.000 1.204 132 D CA -0.189 53.887 54.000 0.127 0.000 0.873 132 D CB 1.572 42.414 40.800 0.070 0.000 1.645 132 D HN 0.420 nan 8.370 nan 0.000 0.502 133 Y N 1.862 122.180 120.300 0.030 0.000 2.534 133 Y HA 0.570 5.120 4.550 0.001 0.000 0.345 133 Y C -1.329 174.638 175.900 0.111 0.000 1.031 133 Y CA -0.925 57.202 58.100 0.046 0.000 1.022 133 Y CB 0.780 39.238 38.460 -0.004 0.000 1.292 133 Y HN 0.431 nan 8.280 nan 0.000 0.459 134 Y N 1.338 121.606 120.300 -0.052 0.000 2.921 134 Y HA 0.302 4.853 4.550 0.002 0.000 0.246 134 Y C 0.597 176.460 175.900 -0.062 0.000 1.030 134 Y CA 1.134 59.156 58.100 -0.130 0.000 1.338 134 Y CB 0.527 38.953 38.460 -0.057 0.000 1.493 134 Y HN 0.720 nan 8.280 nan 0.000 0.452 135 D N -0.963 119.300 120.400 -0.229 0.000 3.234 135 D HA 0.091 4.732 4.640 0.001 0.000 0.281 135 D C 0.600 176.872 176.300 -0.046 0.000 1.405 135 D CA 1.029 54.883 54.000 -0.243 0.000 1.115 135 D CB 0.440 41.227 40.800 -0.022 0.000 1.198 135 D HN 0.228 nan 8.370 nan 0.000 0.388 136 D N -0.018 120.405 120.400 0.038 0.000 2.489 136 D HA 0.260 4.901 4.640 0.001 0.000 0.231 136 D C 0.390 176.728 176.300 0.063 0.000 1.114 136 D CA -0.011 54.019 54.000 0.050 0.000 0.842 136 D CB 1.414 42.240 40.800 0.045 0.000 1.133 136 D HN 0.066 nan 8.370 nan 0.000 0.506 137 A N 1.115 123.992 122.820 0.096 0.000 2.406 137 A HA 0.494 4.815 4.320 0.001 0.000 0.243 137 A C 0.245 177.881 177.584 0.086 0.000 1.082 137 A CA 0.295 52.385 52.037 0.087 0.000 0.786 137 A CB 0.389 19.513 19.000 0.206 0.000 1.029 137 A HN 0.038 nan 8.150 nan 0.000 0.495 138 R N 0.669 121.160 120.500 -0.015 0.000 2.651 138 R HA 0.465 4.806 4.340 0.001 0.000 0.278 138 R C -1.124 175.145 176.300 -0.053 0.000 1.010 138 R CA -0.651 55.443 56.100 -0.011 0.000 0.896 138 R CB 1.956 32.217 30.300 -0.065 0.000 1.211 138 R HN 0.830 nan 8.270 nan 0.000 0.456 139 N N 2.722 121.418 118.700 -0.007 0.000 2.310 139 N HA 0.329 5.070 4.740 0.001 0.000 0.292 139 N C -1.330 174.136 175.510 -0.072 0.000 1.049 139 N CA -0.439 52.603 53.050 -0.013 0.000 0.849 139 N CB 1.573 40.103 38.487 0.072 0.000 1.532 139 N HN 0.327 nan 8.380 nan 0.000 0.479 140 I N 2.454 122.930 120.570 -0.157 0.000 2.354 140 I HA 0.228 4.398 4.170 0.001 0.000 0.292 140 I C 1.010 177.062 176.117 -0.108 0.000 0.989 140 I CA -0.313 60.875 61.300 -0.187 0.000 1.188 140 I CB 1.406 39.140 38.000 -0.444 0.000 1.342 140 I HN 0.522 nan 8.210 nan 0.000 0.457 141 E N 5.672 125.839 120.200 -0.055 0.000 2.370 141 E HA 0.178 4.528 4.350 0.001 0.000 0.194 141 E C -0.010 176.581 176.600 -0.015 0.000 1.057 141 E CA -0.345 56.038 56.400 -0.028 0.000 1.011 141 E CB 0.370 30.058 29.700 -0.020 0.000 1.132 141 E HN 0.440 nan 8.360 nan 0.000 0.450 142 L N 2.279 123.496 121.223 -0.009 0.000 2.878 142 L HA -0.095 4.246 4.340 0.001 0.000 0.285 142 L C 0.371 177.222 176.870 -0.031 0.000 1.090 142 L CA 1.066 55.901 54.840 -0.008 0.000 1.030 142 L CB -0.670 41.336 42.059 -0.087 0.000 1.431 142 L HN 0.078 nan 8.230 nan 0.000 0.456 143 I N 3.481 124.038 120.570 -0.022 0.000 2.307 143 I HA 0.272 4.443 4.170 0.001 0.000 0.287 143 I C 0.705 176.796 176.117 -0.043 0.000 1.054 143 I CA -0.248 61.030 61.300 -0.037 0.000 1.218 143 I CB 1.184 39.159 38.000 -0.042 0.000 1.398 143 I HN 0.560 nan 8.210 nan 0.000 0.475 144 A N 5.502 128.293 122.820 -0.049 0.000 2.310 144 A HA 0.305 4.625 4.320 0.001 0.000 0.300 144 A C 0.507 178.064 177.584 -0.045 0.000 1.269 144 A CA -0.242 51.766 52.037 -0.048 0.000 0.909 144 A CB 0.367 19.329 19.000 -0.063 0.000 1.144 144 A HN 0.789 nan 8.150 nan 0.000 0.540 145 Q N 1.213 120.984 119.800 -0.049 0.000 2.204 145 Q HA 0.194 4.534 4.340 0.001 0.000 0.209 145 Q C -0.316 175.662 176.000 -0.038 0.000 0.861 145 Q CA 0.375 56.146 55.803 -0.052 0.000 0.971 145 Q CB 0.666 29.355 28.738 -0.081 0.000 1.095 145 Q HN 0.811 nan 8.270 nan 0.000 0.486 146 T N -1.456 113.083 114.554 -0.026 0.000 2.812 146 T HA 0.215 4.565 4.350 0.001 0.000 0.294 146 T C 0.373 175.067 174.700 -0.010 0.000 1.159 146 T CA -0.771 61.320 62.100 -0.014 0.000 1.008 146 T CB 1.255 70.121 68.868 -0.004 0.000 1.289 146 T HN -0.046 nan 8.240 nan 0.000 0.514 147 N N 0.484 119.182 118.700 -0.004 0.000 2.381 147 N HA -0.025 4.715 4.740 0.001 0.000 0.182 147 N C 1.603 177.115 175.510 0.004 0.000 1.025 147 N CA 0.671 53.721 53.050 -0.001 0.000 0.888 147 N CB -0.028 38.461 38.487 0.003 0.000 0.965 147 N HN 0.447 nan 8.380 nan 0.000 0.438 148 L N -0.269 120.960 121.223 0.009 0.000 2.375 148 L HA 0.195 4.536 4.340 0.001 0.000 0.215 148 L C 1.893 178.765 176.870 0.004 0.000 1.108 148 L CA 0.533 55.382 54.840 0.015 0.000 0.830 148 L CB -0.222 41.856 42.059 0.032 0.000 0.959 148 L HN -0.018 nan 8.230 nan 0.000 0.457 149 G N -0.040 108.758 108.800 -0.003 0.000 2.456 149 G HA2 -0.249 3.711 3.960 0.001 0.000 0.213 149 G HA3 -0.249 3.711 3.960 0.001 0.000 0.213 149 G C 1.413 176.291 174.900 -0.037 0.000 1.215 149 G CA 0.498 45.587 45.100 -0.018 0.000 0.805 149 G HN 0.182 nan 8.290 nan 0.000 0.537 150 K N 0.432 120.815 120.400 -0.028 0.000 2.362 150 K HA -0.068 4.252 4.320 0.001 0.000 0.202 150 K C 2.074 178.660 176.600 -0.023 0.000 1.045 150 K CA 1.189 57.459 56.287 -0.028 0.000 0.936 150 K CB -0.076 32.412 32.500 -0.019 0.000 0.747 150 K HN 0.207 nan 8.250 nan 0.000 0.467 151 N N -0.463 118.226 118.700 -0.019 0.000 2.368 151 N HA 0.024 4.765 4.740 0.001 0.000 0.176 151 N C 1.239 176.741 175.510 -0.013 0.000 1.021 151 N CA 0.558 53.602 53.050 -0.010 0.000 0.888 151 N CB 0.121 38.607 38.487 -0.002 0.000 0.995 151 N HN 0.055 nan 8.380 nan 0.000 0.437 152 I N 1.191 121.738 120.570 -0.039 0.000 2.193 152 I HA -0.131 4.040 4.170 0.001 0.000 0.240 152 I C 2.053 178.153 176.117 -0.027 0.000 1.084 152 I CA 0.762 62.026 61.300 -0.060 0.000 1.365 152 I CB -0.745 37.165 38.000 -0.150 0.000 1.064 152 I HN 0.102 nan 8.210 nan 0.000 0.410 153 I N 0.270 120.772 120.570 -0.114 0.000 2.181 153 I HA -0.399 3.772 4.170 0.001 0.000 0.247 153 I C 2.630 178.765 176.117 0.030 0.000 1.081 153 I CA 1.961 63.179 61.300 -0.137 0.000 1.340 153 I CB -0.410 37.519 38.000 -0.119 0.000 1.036 153 I HN 0.240 nan 8.210 nan 0.000 0.417 154 S N -0.216 115.499 115.700 0.024 0.000 2.478 154 S HA 0.111 4.581 4.470 0.001 0.000 0.222 154 S C 2.002 176.635 174.600 0.055 0.000 1.008 154 S CA 0.757 58.981 58.200 0.041 0.000 0.928 154 S CB 0.059 63.268 63.200 0.015 0.000 0.781 154 S HN 0.451 nan 8.310 nan 0.000 0.518 155 A N 0.390 123.242 122.820 0.054 0.000 2.014 155 A HA 0.136 4.456 4.320 0.001 0.000 0.218 155 A C 1.638 179.239 177.584 0.028 0.000 1.163 155 A CA 0.671 52.724 52.037 0.026 0.000 0.652 155 A CB -0.775 18.227 19.000 0.004 0.000 0.808 155 A HN 0.543 nan 8.150 nan 0.000 0.449 156 F N 0.434 120.326 119.950 -0.098 0.000 2.000 156 F HA -0.069 4.458 4.527 0.000 0.000 0.296 156 F C 1.730 177.497 175.800 -0.054 0.000 1.159 156 F CA 1.947 59.888 58.000 -0.100 0.000 1.183 156 F CB -0.383 38.561 39.000 -0.094 0.000 0.959 156 F HN 0.198 nan 8.300 nan 0.000 0.490 157 S N 0.000 115.811 115.700 0.185 0.000 2.498 157 S HA 0.000 4.470 4.470 0.001 0.000 0.327 157 S CA 0.000 58.255 58.200 0.091 0.000 1.107 157 S CB 0.000 63.276 63.200 0.127 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517