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 2y3v_1_C DATA FIRST_RESID -1 DATA SEQUENCE PHMTELLFNK RLQVLVKSKD TDERRSVIRV SIELQLPSSP VHRKDLVVRL DATA SEQUENCE TDDTDLYFLY NLIISEEDFQ SLKVQQGLLI DFTSFPQKFI DLLEQCICEQ DATA SEQUENCE DKENPRFLLQ LSSSSSAFDH SPSNLNIVET NAFKHLTHLS LKLLPG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.334 177.300 0.057 0.000 1.155 -1 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 -1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 0 H N 0.638 119.724 119.070 0.027 0.000 3.064 0 H HA 0.612 5.150 4.556 -0.030 0.000 0.352 0 H C -1.548 173.797 175.328 0.028 0.000 1.260 0 H CA -0.945 55.122 56.048 0.032 0.000 1.160 0 H CB 1.288 31.082 29.762 0.052 0.000 1.879 0 H HN 0.160 nan 8.280 nan 0.000 0.544 1 M N 1.545 121.262 119.600 0.194 0.000 2.247 1 M HA 0.314 4.776 4.480 -0.029 0.000 0.326 1 M C -0.490 175.966 176.300 0.259 0.000 1.134 1 M CA 0.457 55.843 55.300 0.142 0.000 1.136 1 M CB 1.057 33.709 32.600 0.087 0.000 1.454 1 M HN 0.717 nan 8.290 nan 0.000 0.467 2 T N 2.657 117.313 114.554 0.170 0.000 2.881 2 T HA 0.367 4.699 4.350 -0.029 0.000 0.290 2 T C -1.288 173.463 174.700 0.085 0.000 1.000 2 T CA -0.714 61.484 62.100 0.163 0.000 0.978 2 T CB 1.085 70.061 68.868 0.179 0.000 0.997 2 T HN 0.619 nan 8.240 nan 0.000 0.443 3 E N 3.357 123.596 120.200 0.066 0.000 2.141 3 E HA 0.357 4.689 4.350 -0.029 0.000 0.259 3 E C -0.954 175.667 176.600 0.035 0.000 0.883 3 E CA -0.809 55.614 56.400 0.039 0.000 0.744 3 E CB 0.468 30.184 29.700 0.026 0.000 1.150 3 E HN 0.268 nan 8.360 nan 0.000 0.420 4 L N 5.745 126.986 121.223 0.030 0.000 2.433 4 L HA 0.072 4.394 4.340 -0.029 0.000 0.275 4 L C 0.795 177.679 176.870 0.023 0.000 1.128 4 L CA 0.723 55.580 54.840 0.028 0.000 0.875 4 L CB 0.490 42.557 42.059 0.014 0.000 1.171 4 L HN 0.785 nan 8.230 nan 0.000 0.463 5 L N 3.593 124.841 121.223 0.042 0.000 2.470 5 L HA 0.304 4.627 4.340 -0.029 0.000 0.219 5 L C -0.059 176.886 176.870 0.126 0.000 1.071 5 L CA 0.165 55.035 54.840 0.049 0.000 0.850 5 L CB 0.245 42.318 42.059 0.022 0.000 1.040 5 L HN 0.423 nan 8.230 nan 0.000 0.475 6 F N 0.289 120.191 119.950 -0.079 0.000 2.654 6 F HA 0.454 4.972 4.527 -0.015 0.000 0.314 6 F C -1.490 174.265 175.800 -0.074 0.000 1.116 6 F CA -0.878 57.061 58.000 -0.101 0.000 1.017 6 F CB 1.451 40.351 39.000 -0.167 0.000 1.285 6 F HN -0.249 nan 8.300 nan 0.000 0.448 7 N N 5.162 123.508 118.700 -0.590 0.000 2.747 7 N HA 0.325 5.047 4.740 -0.029 0.000 0.262 7 N C -2.078 173.105 175.510 -0.545 0.000 1.261 7 N CA -0.373 52.451 53.050 -0.376 0.000 0.809 7 N CB 1.257 39.645 38.487 -0.165 0.000 1.450 7 N HN 0.742 nan 8.380 nan 0.000 0.560 8 K N 1.667 121.740 120.400 -0.544 0.000 2.532 8 K HA 0.471 4.774 4.320 -0.029 0.000 0.265 8 K C -0.594 175.947 176.600 -0.099 0.000 0.948 8 K CA -0.755 55.307 56.287 -0.374 0.000 0.842 8 K CB 2.495 34.663 32.500 -0.553 0.000 1.392 8 K HN 0.227 nan 8.250 nan 0.000 0.436 9 R N 1.386 121.848 120.500 -0.064 0.000 2.390 9 R HA 0.406 4.729 4.340 -0.029 0.000 0.291 9 R C -0.718 175.592 176.300 0.016 0.000 1.070 9 R CA -0.423 55.672 56.100 -0.008 0.000 1.014 9 R CB 0.310 30.598 30.300 -0.021 0.000 1.007 9 R HN 0.243 nan 8.270 nan 0.000 0.466 10 L N 1.641 122.888 121.223 0.040 0.000 2.371 10 L HA 0.270 4.593 4.340 -0.029 0.000 0.262 10 L C -0.235 176.648 176.870 0.022 0.000 1.006 10 L CA -0.850 54.015 54.840 0.041 0.000 0.818 10 L CB 1.896 43.995 42.059 0.068 0.000 1.354 10 L HN 0.373 nan 8.230 nan 0.000 0.415 11 Q N 1.190 120.998 119.800 0.015 0.000 2.352 11 Q HA 0.429 4.752 4.340 -0.029 0.000 0.260 11 Q C -0.809 175.199 176.000 0.013 0.000 0.976 11 Q CA 0.032 55.838 55.803 0.006 0.000 0.881 11 Q CB 2.051 30.792 28.738 0.005 0.000 1.235 11 Q HN 0.472 nan 8.270 nan 0.000 0.419 12 V N 3.906 123.822 119.914 0.003 0.000 2.888 12 V HA 0.366 4.469 4.120 -0.029 0.000 0.309 12 V C -1.195 174.900 176.094 0.002 0.000 1.114 12 V CA -0.773 61.533 62.300 0.011 0.000 0.940 12 V CB 2.070 33.904 31.823 0.017 0.000 1.021 12 V HN 0.689 nan 8.190 nan 0.000 0.426 13 L N 6.787 128.017 121.223 0.011 0.000 2.295 13 L HA 0.462 4.784 4.340 -0.029 0.000 0.288 13 L C -0.423 176.451 176.870 0.007 0.000 1.079 13 L CA -0.429 54.416 54.840 0.008 0.000 0.830 13 L CB 1.340 43.409 42.059 0.018 0.000 1.200 13 L HN 0.415 nan 8.230 nan 0.000 0.438 14 V N 4.402 124.314 119.914 -0.002 0.000 2.465 14 V HA 0.422 4.524 4.120 -0.029 0.000 0.279 14 V C 0.083 176.178 176.094 0.002 0.000 1.045 14 V CA -0.499 61.802 62.300 0.001 0.000 0.938 14 V CB 1.565 33.386 31.823 -0.005 0.000 0.986 14 V HN 0.652 nan 8.190 nan 0.000 0.467 15 K N 2.927 123.330 120.400 0.005 0.000 2.527 15 K HA 0.714 5.017 4.320 -0.029 0.000 0.260 15 K C -0.867 175.736 176.600 0.005 0.000 0.937 15 K CA -0.381 55.909 56.287 0.004 0.000 0.826 15 K CB 2.326 34.832 32.500 0.009 0.000 1.359 15 K HN 0.862 nan 8.250 nan 0.000 0.434 16 S N 0.891 116.594 115.700 0.005 0.000 2.661 16 S HA 0.282 4.734 4.470 -0.029 0.000 0.285 16 S C 0.591 175.205 174.600 0.025 0.000 1.138 16 S CA -0.813 57.395 58.200 0.013 0.000 0.855 16 S CB 1.575 64.774 63.200 -0.001 0.000 1.136 16 S HN 0.810 nan 8.310 nan 0.000 0.484 17 K N 0.022 120.445 120.400 0.037 0.000 2.147 17 K HA -0.126 4.177 4.320 -0.029 0.000 0.205 17 K C 1.033 177.665 176.600 0.052 0.000 1.049 17 K CA 1.609 57.919 56.287 0.040 0.000 0.936 17 K CB -0.389 32.136 32.500 0.042 0.000 0.722 17 K HN 0.524 nan 8.250 nan 0.000 0.446 18 D N 1.811 122.258 120.400 0.078 0.000 2.123 18 D HA -0.066 4.556 4.640 -0.029 0.000 0.200 18 D C 0.443 176.792 176.300 0.083 0.000 0.976 18 D CA 1.506 55.573 54.000 0.111 0.000 0.831 18 D CB 0.082 41.014 40.800 0.220 0.000 0.974 18 D HN 0.466 nan 8.370 nan 0.000 0.469 19 T N -1.956 112.630 114.554 0.054 0.000 2.930 19 T HA 0.371 4.703 4.350 -0.029 0.000 0.290 19 T C -0.448 174.264 174.700 0.021 0.000 1.052 19 T CA -1.036 61.086 62.100 0.037 0.000 1.017 19 T CB 2.097 70.977 68.868 0.021 0.000 1.137 19 T HN -0.188 nan 8.240 nan 0.000 0.511 20 D N 1.316 121.727 120.400 0.018 0.000 2.390 20 D HA 0.114 4.737 4.640 -0.029 0.000 0.249 20 D C 0.441 176.745 176.300 0.007 0.000 1.144 20 D CA -0.319 53.688 54.000 0.012 0.000 0.880 20 D CB 0.633 41.440 40.800 0.012 0.000 1.182 20 D HN 0.717 nan 8.370 nan 0.000 0.451 21 E N 2.673 122.878 120.200 0.007 0.000 2.452 21 E HA 0.019 4.352 4.350 -0.029 0.000 0.261 21 E C -0.381 176.220 176.600 0.002 0.000 0.987 21 E CA -0.183 56.220 56.400 0.005 0.000 0.926 21 E CB 0.496 30.203 29.700 0.010 0.000 0.934 21 E HN 0.461 nan 8.360 nan 0.000 0.452 22 R N 2.708 123.205 120.500 -0.004 0.000 2.686 22 R HA 0.457 4.780 4.340 -0.029 0.000 0.286 22 R C -0.622 175.670 176.300 -0.014 0.000 0.969 22 R CA -1.122 54.973 56.100 -0.009 0.000 0.898 22 R CB 1.495 31.786 30.300 -0.015 0.000 1.183 22 R HN 0.513 nan 8.270 nan 0.000 0.456 23 R N 1.584 122.076 120.500 -0.013 0.000 2.340 23 R HA 0.238 4.561 4.340 -0.029 0.000 0.300 23 R C -0.858 175.424 176.300 -0.030 0.000 1.069 23 R CA 0.113 56.203 56.100 -0.016 0.000 0.984 23 R CB 1.183 31.478 30.300 -0.009 0.000 1.003 23 R HN 0.744 nan 8.270 nan 0.000 0.459 24 S N 2.127 117.803 115.700 -0.040 0.000 2.685 24 S HA 0.550 5.003 4.470 -0.029 0.000 0.282 24 S C -1.562 173.003 174.600 -0.060 0.000 1.159 24 S CA -0.699 57.461 58.200 -0.066 0.000 0.833 24 S CB 1.813 64.947 63.200 -0.110 0.000 1.151 24 S HN 0.262 nan 8.310 nan 0.000 0.485 25 V N 3.323 123.191 119.914 -0.076 0.000 2.409 25 V HA 0.589 4.692 4.120 -0.029 0.000 0.291 25 V C -0.228 175.824 176.094 -0.071 0.000 1.020 25 V CA -0.564 61.704 62.300 -0.053 0.000 0.848 25 V CB 0.766 32.566 31.823 -0.039 0.000 0.990 25 V HN 0.743 nan 8.190 nan 0.000 0.430 26 I N 1.837 122.391 120.570 -0.026 0.000 2.740 26 I HA 0.737 4.890 4.170 -0.029 0.000 0.303 26 I C -0.345 175.811 176.117 0.065 0.000 1.044 26 I CA -1.116 60.195 61.300 0.018 0.000 1.064 26 I CB 1.981 40.032 38.000 0.085 0.000 1.249 26 I HN 0.554 nan 8.210 nan 0.000 0.433 27 R N 3.715 124.273 120.500 0.096 0.000 2.265 27 R HA 0.671 4.994 4.340 -0.029 0.000 0.319 27 R C -1.644 174.736 176.300 0.134 0.000 1.006 27 R CA -0.476 55.676 56.100 0.086 0.000 0.880 27 R CB 1.509 31.846 30.300 0.061 0.000 1.077 27 R HN 0.682 nan 8.270 nan 0.000 0.454 28 V N 4.371 124.375 119.914 0.150 0.000 2.384 28 V HA 0.325 4.428 4.120 -0.029 0.000 0.287 28 V C -0.417 175.819 176.094 0.236 0.000 1.020 28 V CA -0.587 61.835 62.300 0.203 0.000 0.850 28 V CB 1.520 33.475 31.823 0.220 0.000 0.987 28 V HN 0.956 nan 8.190 nan 0.000 0.436 29 S N 5.793 121.603 115.700 0.185 0.000 2.482 29 S HA 0.856 5.308 4.470 -0.029 0.000 0.303 29 S C -0.927 173.774 174.600 0.169 0.000 1.091 29 S CA -0.707 57.593 58.200 0.167 0.000 1.057 29 S CB 1.754 65.010 63.200 0.094 0.000 1.031 29 S HN 0.488 nan 8.310 nan 0.000 0.485 30 I N 2.399 123.072 120.570 0.172 0.000 2.499 30 I HA 0.478 4.630 4.170 -0.029 0.000 0.288 30 I C -0.417 175.756 176.117 0.095 0.000 1.048 30 I CA -0.509 60.863 61.300 0.120 0.000 1.062 30 I CB 1.974 40.000 38.000 0.044 0.000 1.238 30 I HN 0.917 nan 8.210 nan 0.000 0.426 31 E N 6.160 126.410 120.200 0.084 0.000 2.343 31 E HA 0.629 4.962 4.350 -0.029 0.000 0.270 31 E C -1.770 174.861 176.600 0.051 0.000 0.895 31 E CA -1.049 55.389 56.400 0.063 0.000 0.767 31 E CB 3.003 32.744 29.700 0.069 0.000 1.248 31 E HN 0.321 nan 8.360 nan 0.000 0.440 32 L N 1.828 123.073 121.223 0.036 0.000 2.280 32 L HA 0.288 4.611 4.340 -0.029 0.000 0.287 32 L C -0.850 176.034 176.870 0.024 0.000 1.023 32 L CA -0.178 54.677 54.840 0.025 0.000 0.819 32 L CB 1.303 43.365 42.059 0.004 0.000 1.212 32 L HN 0.569 nan 8.230 nan 0.000 0.420 33 Q N 5.972 125.759 119.800 -0.022 0.000 2.322 33 Q HA 0.465 4.787 4.340 -0.029 0.000 0.256 33 Q C -1.210 174.762 176.000 -0.048 0.000 0.960 33 Q CA -0.223 55.498 55.803 -0.137 0.000 0.934 33 Q CB 1.422 29.872 28.738 -0.480 0.000 1.200 33 Q HN 0.582 nan 8.270 nan 0.000 0.435 34 L N 5.894 127.147 121.223 0.051 0.000 2.277 34 L HA 0.425 4.747 4.340 -0.029 0.000 0.284 34 L C -2.106 174.843 176.870 0.131 0.000 1.028 34 L CA -2.257 52.633 54.840 0.084 0.000 0.835 34 L CB 0.691 42.798 42.059 0.081 0.000 1.215 34 L HN 0.332 nan 8.230 nan 0.000 0.425 35 P HA 0.026 nan 4.420 nan 0.000 0.269 35 P C 0.494 177.840 177.300 0.077 0.000 1.209 35 P CA -0.207 62.977 63.100 0.140 0.000 0.776 35 P CB 1.175 32.965 31.700 0.149 0.000 0.876 36 S N 0.096 115.826 115.700 0.050 0.000 2.527 36 S HA -0.008 4.444 4.470 -0.029 0.000 0.222 36 S C 1.057 175.632 174.600 -0.042 0.000 0.985 36 S CA 0.025 58.229 58.200 0.008 0.000 0.921 36 S CB -0.406 62.796 63.200 0.003 0.000 0.772 36 S HN 0.506 nan 8.310 nan 0.000 0.529 37 S N 2.871 118.504 115.700 -0.111 0.000 2.465 37 S HA 0.386 4.839 4.470 -0.029 0.000 0.279 37 S C -1.990 172.536 174.600 -0.123 0.000 1.201 37 S CA -1.560 56.519 58.200 -0.201 0.000 1.053 37 S CB 0.870 63.758 63.200 -0.519 0.000 0.953 37 S HN 0.066 nan 8.310 nan 0.000 0.488 38 P HA -0.025 nan 4.420 nan 0.000 0.231 38 P C 0.886 178.193 177.300 0.013 0.000 1.158 38 P CA 0.443 63.536 63.100 -0.013 0.000 0.763 38 P CB 0.124 31.819 31.700 -0.009 0.000 0.805 39 V N -2.118 117.796 119.914 -0.000 0.000 3.235 39 V HA -0.024 4.078 4.120 -0.029 0.000 0.259 39 V C 0.845 177.119 176.094 0.300 0.000 1.133 39 V CA 0.992 63.358 62.300 0.109 0.000 1.128 39 V CB -0.969 30.919 31.823 0.109 0.000 0.757 39 V HN 0.181 nan 8.190 nan 0.000 0.469 40 H N 0.328 119.407 119.070 0.014 0.000 2.544 40 H HA 0.717 5.255 4.556 -0.030 0.000 0.342 40 H C 0.180 175.514 175.328 0.011 0.000 1.185 40 H CA -0.938 55.117 56.048 0.011 0.000 1.264 40 H CB 0.666 30.440 29.762 0.020 0.000 1.607 40 H HN 0.215 nan 8.280 nan 0.000 0.550 41 R N 0.286 120.859 120.500 0.122 0.000 2.873 41 R HA 0.339 4.662 4.340 -0.029 0.000 0.264 41 R C -0.159 176.183 176.300 0.070 0.000 1.026 41 R CA -1.179 54.961 56.100 0.067 0.000 1.002 41 R CB 1.840 32.142 30.300 0.003 0.000 1.174 41 R HN 0.612 nan 8.270 nan 0.000 0.488 42 K N 0.883 121.341 120.400 0.096 0.000 2.380 42 K HA 0.132 4.434 4.320 -0.029 0.000 0.267 42 K C -0.829 175.868 176.600 0.161 0.000 0.990 42 K CA -0.134 56.232 56.287 0.132 0.000 0.946 42 K CB 0.449 33.059 32.500 0.184 0.000 0.937 42 K HN 0.313 nan 8.250 nan 0.000 0.491 43 D N 1.586 122.065 120.400 0.132 0.000 2.646 43 D HA 0.222 4.844 4.640 -0.029 0.000 0.245 43 D C -1.083 175.326 176.300 0.182 0.000 1.099 43 D CA -0.683 53.413 54.000 0.160 0.000 0.849 43 D CB 1.846 42.674 40.800 0.046 0.000 1.448 43 D HN 0.303 nan 8.370 nan 0.000 0.489 44 L N 2.188 123.579 121.223 0.280 0.000 2.276 44 L HA 0.349 4.671 4.340 -0.029 0.000 0.286 44 L C -1.040 175.928 176.870 0.163 0.000 1.061 44 L CA -0.328 54.625 54.840 0.190 0.000 0.807 44 L CB 1.245 43.437 42.059 0.222 0.000 1.177 44 L HN 0.121 nan 8.230 nan 0.000 0.429 45 V N 6.145 126.133 119.914 0.123 0.000 2.378 45 V HA 0.464 4.567 4.120 -0.029 0.000 0.288 45 V C -0.378 175.799 176.094 0.138 0.000 1.016 45 V CA -0.697 61.672 62.300 0.114 0.000 0.840 45 V CB 1.680 33.549 31.823 0.077 0.000 0.994 45 V HN 0.498 nan 8.190 nan 0.000 0.431 46 V N 5.769 125.779 119.914 0.161 0.000 2.417 46 V HA 0.599 4.702 4.120 -0.029 0.000 0.291 46 V C 0.011 176.198 176.094 0.155 0.000 1.024 46 V CA -0.671 61.741 62.300 0.188 0.000 0.861 46 V CB 1.740 33.719 31.823 0.260 0.000 0.985 46 V HN 0.865 nan 8.190 nan 0.000 0.436 47 R N 3.752 124.341 120.500 0.148 0.000 2.532 47 R HA 0.684 5.007 4.340 -0.029 0.000 0.297 47 R C -1.956 174.436 176.300 0.154 0.000 0.984 47 R CA -0.753 55.426 56.100 0.132 0.000 0.884 47 R CB 1.579 31.941 30.300 0.104 0.000 1.182 47 R HN 0.563 nan 8.270 nan 0.000 0.442 48 L N 3.363 124.688 121.223 0.171 0.000 2.296 48 L HA 0.545 4.868 4.340 -0.029 0.000 0.286 48 L C -0.039 176.986 176.870 0.258 0.000 1.023 48 L CA 0.020 54.998 54.840 0.230 0.000 0.812 48 L CB 1.933 44.148 42.059 0.260 0.000 1.223 48 L HN 0.869 nan 8.230 nan 0.000 0.421 49 T N -1.710 113.033 114.554 0.314 0.000 2.838 49 T HA 0.642 4.974 4.350 -0.029 0.000 0.292 49 T C -1.374 173.554 174.700 0.380 0.000 1.113 49 T CA -0.828 61.484 62.100 0.354 0.000 1.008 49 T CB 2.170 71.143 68.868 0.176 0.000 1.259 49 T HN 0.349 nan 8.240 nan 0.000 0.520 50 D N -0.474 120.106 120.400 0.301 0.000 2.620 50 D HA 0.328 4.950 4.640 -0.029 0.000 0.252 50 D C 0.015 176.350 176.300 0.058 0.000 1.207 50 D CA -0.442 53.612 54.000 0.090 0.000 0.884 50 D CB 1.833 42.600 40.800 -0.055 0.000 1.262 50 D HN 0.430 nan 8.370 nan 0.000 0.552 51 D N 1.400 121.813 120.400 0.023 0.000 2.221 51 D HA -0.124 4.499 4.640 -0.029 0.000 0.204 51 D C 1.658 177.961 176.300 0.005 0.000 0.982 51 D CA 1.421 55.428 54.000 0.011 0.000 0.857 51 D CB 0.187 40.986 40.800 -0.002 0.000 0.934 51 D HN 0.561 nan 8.370 nan 0.000 0.475 52 T N -3.144 111.410 114.554 0.001 0.000 3.069 52 T HA 0.100 4.433 4.350 -0.029 0.000 0.252 52 T C 0.059 174.773 174.700 0.023 0.000 1.053 52 T CA -0.446 61.656 62.100 0.004 0.000 0.964 52 T CB 0.513 69.377 68.868 -0.007 0.000 1.005 52 T HN -0.194 nan 8.240 nan 0.000 0.532 53 D N 0.418 120.843 120.400 0.041 0.000 2.386 53 D HA 0.306 4.928 4.640 -0.029 0.000 0.247 53 D C 0.794 177.143 176.300 0.082 0.000 1.336 53 D CA -0.651 53.403 54.000 0.091 0.000 0.976 53 D CB 0.827 41.702 40.800 0.126 0.000 1.257 53 D HN 0.067 nan 8.370 nan 0.000 0.570 54 L N 2.492 123.689 121.223 -0.044 0.000 2.353 54 L HA -0.110 4.213 4.340 -0.029 0.000 0.220 54 L C 0.860 177.539 176.870 -0.318 0.000 1.133 54 L CA 0.957 55.655 54.840 -0.237 0.000 0.798 54 L CB -0.215 41.574 42.059 -0.450 0.000 0.922 54 L HN 0.506 nan 8.230 nan 0.000 0.445 55 Y N -2.520 117.839 120.300 0.098 0.000 2.458 55 Y HA 0.114 4.648 4.550 -0.027 0.000 0.256 55 Y C 0.513 176.474 175.900 0.102 0.000 1.159 55 Y CA -0.943 57.204 58.100 0.078 0.000 1.261 55 Y CB 0.078 38.577 38.460 0.065 0.000 1.119 55 Y HN -0.051 nan 8.280 nan 0.000 0.524 56 F N 2.262 122.278 119.950 0.109 0.000 2.413 56 F HA 0.515 5.024 4.527 -0.030 0.000 0.359 56 F C -0.887 174.944 175.800 0.052 0.000 1.122 56 F CA -1.117 56.934 58.000 0.085 0.000 1.160 56 F CB 0.333 39.399 39.000 0.110 0.000 1.146 56 F HN -0.122 nan 8.300 nan 0.000 0.514 57 L N 7.780 128.692 121.223 -0.517 0.000 2.505 57 L HA 0.506 4.828 4.340 -0.029 0.000 0.266 57 L C -2.249 174.245 176.870 -0.627 0.000 0.954 57 L CA -0.619 53.995 54.840 -0.378 0.000 0.852 57 L CB 1.453 43.413 42.059 -0.165 0.000 1.282 57 L HN 0.516 nan 8.230 nan 0.000 0.403 58 Y N 3.540 123.668 120.300 -0.287 0.000 2.512 58 Y HA 0.653 5.184 4.550 -0.030 0.000 0.348 58 Y C -0.022 175.837 175.900 -0.069 0.000 0.990 58 Y CA -0.676 57.310 58.100 -0.190 0.000 1.033 58 Y CB 2.424 40.763 38.460 -0.200 0.000 1.259 58 Y HN 0.543 nan 8.280 nan 0.000 0.461 59 N N 1.959 120.722 118.700 0.106 0.000 2.284 59 N HA 0.610 5.332 4.740 -0.029 0.000 0.289 59 N C -2.202 173.367 175.510 0.098 0.000 1.179 59 N CA -0.658 52.446 53.050 0.091 0.000 0.774 59 N CB 2.953 41.471 38.487 0.052 0.000 1.548 59 N HN 0.479 nan 8.380 nan 0.000 0.473 60 L N 1.807 123.091 121.223 0.102 0.000 2.516 60 L HA 0.564 4.887 4.340 -0.029 0.000 0.267 60 L C -1.567 175.363 176.870 0.100 0.000 0.957 60 L CA -0.286 54.611 54.840 0.095 0.000 0.860 60 L CB 1.250 43.372 42.059 0.105 0.000 1.265 60 L HN 0.499 nan 8.230 nan 0.000 0.403 61 I N 6.368 126.985 120.570 0.079 0.000 2.312 61 I HA 0.406 4.558 4.170 -0.029 0.000 0.290 61 I C -0.450 175.718 176.117 0.086 0.000 1.008 61 I CA -0.359 60.989 61.300 0.080 0.000 1.226 61 I CB 1.233 39.263 38.000 0.050 0.000 1.371 61 I HN 0.482 nan 8.210 nan 0.000 0.468 62 I N 6.284 126.937 120.570 0.139 0.000 2.337 62 I HA 0.186 4.339 4.170 -0.029 0.000 0.285 62 I C 0.731 176.950 176.117 0.170 0.000 1.041 62 I CA -0.203 61.194 61.300 0.163 0.000 1.199 62 I CB 1.137 39.290 38.000 0.255 0.000 1.370 62 I HN 0.615 nan 8.210 nan 0.000 0.470 63 S N 3.383 119.087 115.700 0.007 0.000 2.661 63 S HA 0.186 4.639 4.470 -0.029 0.000 0.265 63 S C 1.120 175.427 174.600 -0.488 0.000 1.225 63 S CA -0.348 57.763 58.200 -0.149 0.000 0.986 63 S CB 1.611 64.738 63.200 -0.121 0.000 1.008 63 S HN 0.657 nan 8.310 nan 0.000 0.565 64 E N 0.654 120.436 120.200 -0.696 0.000 2.085 64 E HA -0.207 4.126 4.350 -0.029 0.000 0.194 64 E C 1.739 178.129 176.600 -0.350 0.000 0.994 64 E CA 2.185 58.091 56.400 -0.824 0.000 0.801 64 E CB -0.492 28.912 29.700 -0.494 0.000 0.743 64 E HN 0.782 nan 8.360 nan 0.000 0.453 65 E N 0.225 120.293 120.200 -0.220 0.000 2.031 65 E HA -0.184 4.149 4.350 -0.029 0.000 0.193 65 E C 1.936 178.473 176.600 -0.105 0.000 0.994 65 E CA 1.246 57.571 56.400 -0.127 0.000 0.800 65 E CB -0.206 29.434 29.700 -0.101 0.000 0.752 65 E HN 0.396 nan 8.360 nan 0.000 0.447 66 D N 0.451 120.793 120.400 -0.098 0.000 2.158 66 D HA -0.180 4.442 4.640 -0.029 0.000 0.197 66 D C 1.784 178.046 176.300 -0.062 0.000 0.995 66 D CA 0.914 54.875 54.000 -0.066 0.000 0.846 66 D CB -0.235 40.546 40.800 -0.032 0.000 0.941 66 D HN 0.118 nan 8.370 nan 0.000 0.456 67 F N 1.824 121.656 119.950 -0.198 0.000 2.234 67 F HA -0.146 4.364 4.527 -0.028 0.000 0.299 67 F C 2.317 178.021 175.800 -0.160 0.000 1.087 67 F CA 0.985 58.870 58.000 -0.191 0.000 1.340 67 F CB 0.049 39.006 39.000 -0.072 0.000 1.031 67 F HN -0.219 nan 8.300 nan 0.000 0.500 68 Q N 0.359 120.045 119.800 -0.189 0.000 2.050 68 Q HA -0.141 4.182 4.340 -0.029 0.000 0.202 68 Q C 2.483 178.325 176.000 -0.264 0.000 0.980 68 Q CA 1.785 57.446 55.803 -0.237 0.000 0.840 68 Q CB -0.942 27.739 28.738 -0.096 0.000 0.898 68 Q HN 0.399 nan 8.270 nan 0.000 0.424 69 S N 1.358 116.940 115.700 -0.196 0.000 2.359 69 S HA -0.150 4.303 4.470 -0.029 0.000 0.224 69 S C 1.979 176.451 174.600 -0.214 0.000 1.035 69 S CA 0.979 59.080 58.200 -0.166 0.000 1.018 69 S CB -0.403 62.727 63.200 -0.118 0.000 0.876 69 S HN 0.191 nan 8.310 nan 0.000 0.448 70 L N 2.017 123.075 121.223 -0.274 0.000 2.012 70 L HA -0.114 4.208 4.340 -0.029 0.000 0.210 70 L C 2.292 178.935 176.870 -0.379 0.000 1.073 70 L CA 1.854 56.510 54.840 -0.307 0.000 0.748 70 L CB -0.509 41.338 42.059 -0.354 0.000 0.891 70 L HN 0.214 nan 8.230 nan 0.000 0.431 71 K N -1.347 118.700 120.400 -0.589 0.000 2.057 71 K HA -0.133 4.169 4.320 -0.029 0.000 0.207 71 K C 1.857 178.293 176.600 -0.272 0.000 1.049 71 K CA 1.683 57.654 56.287 -0.527 0.000 0.931 71 K CB -0.033 32.038 32.500 -0.715 0.000 0.714 71 K HN 0.259 nan 8.250 nan 0.000 0.440 72 V N 1.388 121.166 119.914 -0.228 0.000 2.379 72 V HA -0.213 3.889 4.120 -0.029 0.000 0.245 72 V C 2.206 178.231 176.094 -0.115 0.000 1.044 72 V CA 1.691 63.906 62.300 -0.141 0.000 1.036 72 V CB -0.479 31.274 31.823 -0.117 0.000 0.664 72 V HN 0.395 nan 8.190 nan 0.000 0.453 73 Q N -0.377 119.347 119.800 -0.126 0.000 2.224 73 Q HA -0.173 4.149 4.340 -0.029 0.000 0.203 73 Q C 1.816 177.767 176.000 -0.082 0.000 0.970 73 Q CA 1.329 57.075 55.803 -0.095 0.000 0.865 73 Q CB -0.016 28.665 28.738 -0.095 0.000 0.922 73 Q HN 0.688 nan 8.270 nan 0.000 0.445 74 Q N -1.454 118.287 119.800 -0.098 0.000 2.164 74 Q HA 0.201 4.524 4.340 -0.029 0.000 0.226 74 Q C 0.115 176.078 176.000 -0.062 0.000 0.813 74 Q CA 0.199 55.960 55.803 -0.071 0.000 0.978 74 Q CB 1.607 30.306 28.738 -0.065 0.000 1.149 74 Q HN 0.385 nan 8.270 nan 0.000 0.489 75 G N 2.185 110.939 108.800 -0.076 0.000 2.338 75 G HA2 -0.270 3.672 3.960 -0.029 0.000 0.296 75 G HA3 -0.270 3.672 3.960 -0.029 0.000 0.296 75 G C -0.073 174.803 174.900 -0.040 0.000 1.040 75 G CA 0.051 45.117 45.100 -0.057 0.000 1.004 75 G HN 0.244 nan 8.290 nan 0.000 0.509 76 L N -0.818 120.369 121.223 -0.061 0.000 2.439 76 L HA 0.343 4.666 4.340 -0.029 0.000 0.269 76 L C 1.673 178.560 176.870 0.030 0.000 1.179 76 L CA -0.492 54.347 54.840 -0.001 0.000 0.828 76 L CB 0.827 42.879 42.059 -0.013 0.000 1.106 76 L HN 0.128 nan 8.230 nan 0.000 0.467 77 L N 4.041 125.312 121.223 0.080 0.000 2.872 77 L HA 0.253 4.576 4.340 -0.029 0.000 0.245 77 L C -0.267 176.676 176.870 0.122 0.000 1.211 77 L CA -0.092 54.796 54.840 0.080 0.000 1.013 77 L CB -0.121 41.975 42.059 0.062 0.000 1.326 77 L HN 0.543 nan 8.230 nan 0.000 0.525 78 I N -3.990 116.698 120.570 0.197 0.000 3.108 78 I HA 0.581 4.734 4.170 -0.029 0.000 0.312 78 I C -0.465 175.868 176.117 0.360 0.000 1.095 78 I CA -1.223 60.219 61.300 0.237 0.000 1.000 78 I CB 0.817 38.959 38.000 0.237 0.000 1.229 78 I HN -0.096 nan 8.210 nan 0.000 0.454 79 D N 0.750 121.300 120.400 0.249 0.000 2.387 79 D HA 0.227 4.850 4.640 -0.029 0.000 0.255 79 D C 0.648 176.887 176.300 -0.101 0.000 1.081 79 D CA -0.552 53.587 54.000 0.231 0.000 0.994 79 D CB 0.382 41.266 40.800 0.139 0.000 1.127 79 D HN 0.540 nan 8.370 nan 0.000 0.513 80 F N 0.165 119.785 119.950 -0.549 0.000 2.202 80 F HA -0.166 4.345 4.527 -0.027 0.000 0.301 80 F C 2.036 177.605 175.800 -0.384 0.000 1.082 80 F CA 1.604 59.013 58.000 -0.985 0.000 1.313 80 F CB -0.502 38.145 39.000 -0.588 0.000 1.024 80 F HN 0.335 nan 8.300 nan 0.000 0.495 81 T N -1.056 113.379 114.554 -0.199 0.000 2.821 81 T HA -0.135 4.197 4.350 -0.029 0.000 0.267 81 T C 2.074 176.673 174.700 -0.169 0.000 1.046 81 T CA 1.707 63.699 62.100 -0.179 0.000 1.139 81 T CB -0.310 68.530 68.868 -0.046 0.000 0.871 81 T HN 0.211 nan 8.240 nan 0.000 0.454 82 S N 0.669 116.310 115.700 -0.098 0.000 2.528 82 S HA 0.162 4.614 4.470 -0.029 0.000 0.219 82 S C 1.427 176.007 174.600 -0.033 0.000 0.985 82 S CA -0.183 57.990 58.200 -0.045 0.000 0.914 82 S CB -0.290 62.920 63.200 0.017 0.000 0.776 82 S HN 0.481 nan 8.310 nan 0.000 0.526 83 F N 3.862 123.672 119.950 -0.235 0.000 2.069 83 F HA -0.040 4.472 4.527 -0.026 0.000 0.298 83 F C -1.218 174.534 175.800 -0.080 0.000 1.113 83 F CA 1.054 58.959 58.000 -0.157 0.000 1.214 83 F CB -1.555 37.248 39.000 -0.329 0.000 0.978 83 F HN 0.118 nan 8.300 nan 0.000 0.474 84 P HA -0.255 nan 4.420 nan 0.000 0.216 84 P C 1.489 178.613 177.300 -0.294 0.000 1.157 84 P CA 2.266 65.162 63.100 -0.341 0.000 0.880 84 P CB -0.180 31.396 31.700 -0.206 0.000 0.791 85 Q N -0.180 119.496 119.800 -0.206 0.000 2.124 85 Q HA -0.165 4.158 4.340 -0.029 0.000 0.202 85 Q C 1.881 177.782 176.000 -0.164 0.000 0.977 85 Q CA 1.779 57.486 55.803 -0.160 0.000 0.850 85 Q CB -0.664 28.013 28.738 -0.102 0.000 0.901 85 Q HN 0.001 nan 8.270 nan 0.000 0.429 86 K N -0.307 120.005 120.400 -0.146 0.000 2.097 86 K HA -0.098 4.204 4.320 -0.029 0.000 0.205 86 K C 1.872 178.408 176.600 -0.107 0.000 1.050 86 K CA 0.815 57.047 56.287 -0.092 0.000 0.938 86 K CB -0.745 31.754 32.500 -0.002 0.000 0.718 86 K HN 0.257 nan 8.250 nan 0.000 0.442 87 F N 2.124 121.785 119.950 -0.482 0.000 2.102 87 F HA -0.093 4.420 4.527 -0.023 0.000 0.298 87 F C 2.018 177.563 175.800 -0.425 0.000 1.105 87 F CA 0.808 58.502 58.000 -0.510 0.000 1.239 87 F CB -0.608 37.898 39.000 -0.824 0.000 0.991 87 F HN -0.136 nan 8.300 nan 0.000 0.474 88 I N 0.116 120.386 120.570 -0.499 0.000 2.226 88 I HA -0.308 3.845 4.170 -0.029 0.000 0.245 88 I C 2.081 177.961 176.117 -0.394 0.000 1.100 88 I CA 1.537 62.454 61.300 -0.637 0.000 1.374 88 I CB -0.605 37.140 38.000 -0.426 0.000 1.057 88 I HN 0.030 nan 8.210 nan 0.000 0.413 89 D N 0.888 121.141 120.400 -0.245 0.000 2.149 89 D HA -0.154 4.468 4.640 -0.029 0.000 0.198 89 D C 2.324 178.487 176.300 -0.229 0.000 0.990 89 D CA 1.271 55.158 54.000 -0.189 0.000 0.839 89 D CB -0.226 40.492 40.800 -0.136 0.000 0.948 89 D HN 0.316 nan 8.370 nan 0.000 0.460 90 L N 0.133 121.231 121.223 -0.208 0.000 2.056 90 L HA -0.101 4.221 4.340 -0.029 0.000 0.207 90 L C 2.547 179.282 176.870 -0.226 0.000 1.078 90 L CA 0.505 55.215 54.840 -0.217 0.000 0.749 90 L CB -0.258 41.774 42.059 -0.045 0.000 0.901 90 L HN 0.028 nan 8.230 nan 0.000 0.433 91 L N -0.694 120.361 121.223 -0.279 0.000 2.046 91 L HA -0.196 4.126 4.340 -0.029 0.000 0.208 91 L C 2.697 179.461 176.870 -0.177 0.000 1.077 91 L CA 1.039 55.708 54.840 -0.286 0.000 0.747 91 L CB -0.546 41.142 42.059 -0.619 0.000 0.896 91 L HN 0.274 nan 8.230 nan 0.000 0.432 92 E N 0.076 120.166 120.200 -0.182 0.000 2.153 92 E HA -0.229 4.103 4.350 -0.029 0.000 0.194 92 E C 2.174 178.696 176.600 -0.130 0.000 0.988 92 E CA 1.086 57.428 56.400 -0.098 0.000 0.811 92 E CB -0.154 29.494 29.700 -0.085 0.000 0.746 92 E HN 0.612 nan 8.360 nan 0.000 0.466 93 Q N -0.224 119.437 119.800 -0.232 0.000 2.119 93 Q HA -0.115 4.208 4.340 -0.029 0.000 0.201 93 Q C 2.447 178.350 176.000 -0.163 0.000 0.972 93 Q CA 1.347 56.962 55.803 -0.314 0.000 0.847 93 Q CB -0.184 28.104 28.738 -0.750 0.000 0.903 93 Q HN 0.290 nan 8.270 nan 0.000 0.433 94 C N 0.383 119.619 119.300 -0.107 0.000 2.429 94 C HA -0.120 4.323 4.460 -0.029 0.000 0.277 94 C C 2.500 177.493 174.990 0.004 0.000 1.262 94 C CA 0.459 59.479 59.018 0.003 0.000 1.733 94 C CB -0.820 26.927 27.740 0.011 0.000 2.010 94 C HN 0.482 nan 8.230 nan 0.000 0.483 95 I N 0.080 120.642 120.570 -0.012 0.000 2.252 95 I HA -0.215 3.937 4.170 -0.029 0.000 0.245 95 I C 2.458 178.572 176.117 -0.004 0.000 1.102 95 I CA 1.289 62.590 61.300 0.002 0.000 1.385 95 I CB -0.547 37.461 38.000 0.014 0.000 1.064 95 I HN 0.366 nan 8.210 nan 0.000 0.414 96 C N 0.626 119.914 119.300 -0.019 0.000 2.410 96 C HA -0.108 4.334 4.460 -0.029 0.000 0.281 96 C C 2.461 177.455 174.990 0.006 0.000 1.318 96 C CA 0.793 59.802 59.018 -0.014 0.000 1.776 96 C CB -0.963 26.758 27.740 -0.032 0.000 1.942 96 C HN 0.487 nan 8.230 nan 0.000 0.508 97 E N 0.215 120.428 120.200 0.022 0.000 2.447 97 E HA -0.049 4.284 4.350 -0.029 0.000 0.204 97 E C 2.175 178.793 176.600 0.029 0.000 0.977 97 E CA 0.109 56.533 56.400 0.041 0.000 0.950 97 E CB -0.421 29.333 29.700 0.089 0.000 0.975 97 E HN 0.815 nan 8.360 nan 0.000 0.496 98 Q N 1.372 121.185 119.800 0.022 0.000 2.439 98 Q HA -0.135 4.188 4.340 -0.029 0.000 0.211 98 Q C 1.108 177.114 176.000 0.010 0.000 0.978 98 Q CA 1.471 57.284 55.803 0.016 0.000 0.897 98 Q CB -0.195 28.552 28.738 0.014 0.000 0.956 98 Q HN 0.233 nan 8.270 nan 0.000 0.483 99 D N 0.761 121.166 120.400 0.009 0.000 2.338 99 D HA 0.010 4.632 4.640 -0.029 0.000 0.208 99 D C 0.108 176.411 176.300 0.006 0.000 0.997 99 D CA -0.041 53.962 54.000 0.005 0.000 0.880 99 D CB 0.130 40.931 40.800 0.003 0.000 0.980 99 D HN 0.137 nan 8.370 nan 0.000 0.509 100 K N 1.133 121.539 120.400 0.009 0.000 2.230 100 K HA 0.088 4.390 4.320 -0.029 0.000 0.253 100 K C 1.168 177.772 176.600 0.007 0.000 1.008 100 K CA -0.154 56.139 56.287 0.009 0.000 0.910 100 K CB 1.275 33.783 32.500 0.013 0.000 0.994 100 K HN -0.014 nan 8.250 nan 0.000 0.495 101 E N 1.021 121.225 120.200 0.007 0.000 2.077 101 E HA -0.179 4.154 4.350 -0.029 0.000 0.193 101 E C -0.170 176.433 176.600 0.006 0.000 0.989 101 E CA 1.234 57.638 56.400 0.006 0.000 0.800 101 E CB -0.036 29.668 29.700 0.006 0.000 0.746 101 E HN 0.462 nan 8.360 nan 0.000 0.452 102 N N 1.470 120.173 118.700 0.004 0.000 2.904 102 N HA 0.192 4.914 4.740 -0.029 0.000 0.257 102 N C -2.743 172.762 175.510 -0.008 0.000 1.363 102 N CA -1.115 51.934 53.050 -0.001 0.000 0.856 102 N CB 1.400 39.887 38.487 0.000 0.000 1.166 102 N HN -0.061 nan 8.380 nan 0.000 0.499 103 P HA -0.006 nan 4.420 nan 0.000 0.264 103 P C 0.520 177.798 177.300 -0.036 0.000 1.193 103 P CA -0.069 63.031 63.100 -0.001 0.000 0.763 103 P CB 1.109 32.812 31.700 0.004 0.000 0.810 104 R N 2.370 122.865 120.500 -0.009 0.000 2.119 104 R HA 0.068 4.390 4.340 -0.029 0.000 0.222 104 R C -0.139 175.962 176.300 -0.331 0.000 1.088 104 R CA 0.870 56.898 56.100 -0.120 0.000 0.984 104 R CB 0.053 30.351 30.300 -0.004 0.000 0.884 104 R HN 0.354 nan 8.270 nan 0.000 0.447 105 F N 0.493 120.391 119.950 -0.086 0.000 2.507 105 F HA 0.464 4.975 4.527 -0.027 0.000 0.325 105 F C -0.553 175.200 175.800 -0.078 0.000 1.116 105 F CA -0.789 57.148 58.000 -0.105 0.000 0.930 105 F CB 1.878 40.802 39.000 -0.127 0.000 1.146 105 F HN -0.201 nan 8.300 nan 0.000 0.447 106 L N 4.227 125.492 121.223 0.069 0.000 2.386 106 L HA 0.540 4.862 4.340 -0.029 0.000 0.271 106 L C -1.275 175.633 176.870 0.063 0.000 0.993 106 L CA -1.122 53.743 54.840 0.041 0.000 0.819 106 L CB 2.236 44.289 42.059 -0.010 0.000 1.294 106 L HN 0.408 nan 8.230 nan 0.000 0.414 107 L N 3.568 124.825 121.223 0.056 0.000 2.275 107 L HA 0.461 4.784 4.340 -0.029 0.000 0.288 107 L C -0.371 176.527 176.870 0.046 0.000 1.046 107 L CA 0.362 55.238 54.840 0.059 0.000 0.805 107 L CB 1.333 43.425 42.059 0.054 0.000 1.193 107 L HN 0.709 nan 8.230 nan 0.000 0.426 108 Q N 4.697 124.525 119.800 0.047 0.000 2.359 108 Q HA 0.534 4.857 4.340 -0.029 0.000 0.274 108 Q C -2.146 173.866 176.000 0.020 0.000 1.074 108 Q CA -0.928 54.895 55.803 0.033 0.000 0.810 108 Q CB 2.258 31.018 28.738 0.037 0.000 1.342 108 Q HN 0.631 nan 8.270 nan 0.000 0.427 109 L N 2.552 123.777 121.223 0.004 0.000 2.342 109 L HA 0.551 4.874 4.340 -0.029 0.000 0.276 109 L C -1.570 175.283 176.870 -0.028 0.000 0.997 109 L CA 0.095 54.917 54.840 -0.030 0.000 0.838 109 L CB 1.964 43.999 42.059 -0.040 0.000 1.224 109 L HN 0.669 nan 8.230 nan 0.000 0.416 110 S N 2.431 118.112 115.700 -0.032 0.000 2.519 110 S HA 0.521 4.974 4.470 -0.029 0.000 0.309 110 S C -0.511 174.081 174.600 -0.014 0.000 1.100 110 S CA -0.505 57.687 58.200 -0.013 0.000 1.059 110 S CB 1.597 64.797 63.200 -0.000 0.000 1.008 110 S HN 0.644 nan 8.310 nan 0.000 0.478 111 S N 2.143 117.845 115.700 0.002 0.000 2.499 111 S HA 0.284 4.737 4.470 -0.029 0.000 0.279 111 S C 1.205 175.819 174.600 0.022 0.000 1.219 111 S CA -0.663 57.548 58.200 0.018 0.000 1.062 111 S CB 0.770 63.990 63.200 0.034 0.000 0.978 111 S HN 0.620 nan 8.310 nan 0.000 0.489 112 S N 3.369 119.084 115.700 0.025 0.000 2.368 112 S HA -0.048 4.404 4.470 -0.029 0.000 0.225 112 S C 1.285 175.906 174.600 0.035 0.000 1.030 112 S CA 1.241 59.456 58.200 0.024 0.000 0.999 112 S CB -0.332 62.881 63.200 0.022 0.000 0.844 112 S HN 0.921 nan 8.310 nan 0.000 0.459 113 S N 1.588 117.317 115.700 0.048 0.000 2.566 113 S HA 0.473 4.926 4.470 -0.029 0.000 0.277 113 S C 0.349 175.000 174.600 0.084 0.000 1.150 113 S CA -0.560 57.679 58.200 0.066 0.000 1.032 113 S CB 0.277 63.524 63.200 0.078 0.000 1.157 113 S HN 0.401 nan 8.310 nan 0.000 0.507 114 S N -0.159 115.622 115.700 0.134 0.000 2.592 114 S HA 0.555 5.008 4.470 -0.029 0.000 0.271 114 S C 0.243 174.929 174.600 0.144 0.000 1.326 114 S CA -0.466 57.852 58.200 0.197 0.000 1.024 114 S CB 0.440 63.864 63.200 0.374 0.000 0.921 114 S HN 1.266 nan 8.310 nan 0.000 0.527 115 A N 1.847 124.625 122.820 -0.070 0.000 3.048 115 A HA 0.531 4.833 4.320 -0.029 0.000 0.264 115 A C -0.311 176.918 177.584 -0.592 0.000 1.796 115 A CA -0.522 51.361 52.037 -0.258 0.000 1.445 115 A CB -1.431 17.399 19.000 -0.283 0.000 1.074 115 A HN 0.797 nan 8.150 nan 0.000 0.621 116 F N -1.019 118.970 119.950 0.064 0.000 2.960 116 F HA 0.227 4.737 4.527 -0.028 0.000 0.345 116 F C 0.135 175.972 175.800 0.063 0.000 1.147 116 F CA -0.599 57.436 58.000 0.058 0.000 1.099 116 F CB 0.677 39.703 39.000 0.043 0.000 1.219 116 F HN 0.382 nan 8.300 nan 0.000 0.525 117 D N -0.816 119.698 120.400 0.191 0.000 2.457 117 D HA 0.128 4.750 4.640 -0.029 0.000 0.240 117 D C -0.170 176.214 176.300 0.139 0.000 1.041 117 D CA -0.321 53.775 54.000 0.160 0.000 0.861 117 D CB 1.034 41.916 40.800 0.136 0.000 1.394 117 D HN 0.067 nan 8.370 nan 0.000 0.473 118 H N 2.428 121.524 119.070 0.043 0.000 3.332 118 H HA 0.159 4.697 4.556 -0.029 0.000 0.235 118 H C -0.359 174.981 175.328 0.020 0.000 1.633 118 H CA -0.046 56.007 56.048 0.008 0.000 1.288 118 H CB -0.332 29.425 29.762 -0.009 0.000 1.547 118 H HN 0.288 nan 8.280 nan 0.000 0.622 119 S N 1.036 116.730 115.700 -0.011 0.000 2.713 119 S HA 0.494 4.947 4.470 -0.029 0.000 0.283 119 S C -2.641 171.961 174.600 0.004 0.000 1.161 119 S CA -1.600 56.606 58.200 0.010 0.000 0.999 119 S CB 2.135 65.367 63.200 0.053 0.000 1.039 119 S HN 0.195 nan 8.310 nan 0.000 0.548 120 P HA 0.357 nan 4.420 nan 0.000 0.271 120 P C -0.798 176.551 177.300 0.082 0.000 1.244 120 P CA -0.266 62.872 63.100 0.063 0.000 0.793 120 P CB 0.421 32.142 31.700 0.035 0.000 0.984 121 S N 0.370 116.101 115.700 0.053 0.000 2.541 121 S HA 0.403 4.855 4.470 -0.029 0.000 0.271 121 S C -0.994 173.558 174.600 -0.079 0.000 1.133 121 S CA -0.635 57.534 58.200 -0.051 0.000 0.876 121 S CB 1.011 64.073 63.200 -0.231 0.000 1.105 121 S HN 0.270 nan 8.310 nan 0.000 0.470 122 N N 1.845 120.508 118.700 -0.062 0.000 2.439 122 N HA 0.397 5.120 4.740 -0.029 0.000 0.249 122 N C -1.095 174.388 175.510 -0.044 0.000 1.003 122 N CA -0.465 52.561 53.050 -0.040 0.000 0.942 122 N CB 0.709 39.186 38.487 -0.016 0.000 1.115 122 N HN 0.463 nan 8.380 nan 0.000 0.505 123 L N 3.713 124.916 121.223 -0.033 0.000 2.283 123 L HA 0.374 4.697 4.340 -0.029 0.000 0.287 123 L C -0.711 176.177 176.870 0.030 0.000 1.073 123 L CA -0.111 54.731 54.840 0.003 0.000 0.822 123 L CB -0.121 41.959 42.059 0.035 0.000 1.186 123 L HN 0.392 nan 8.230 nan 0.000 0.436 124 N N 6.203 124.929 118.700 0.044 0.000 2.321 124 N HA 0.463 5.186 4.740 -0.029 0.000 0.299 124 N C -0.907 174.658 175.510 0.090 0.000 1.048 124 N CA -0.331 52.756 53.050 0.062 0.000 0.836 124 N CB 2.354 40.871 38.487 0.051 0.000 1.269 124 N HN 0.481 nan 8.380 nan 0.000 0.486 125 I N 1.931 122.573 120.570 0.121 0.000 2.307 125 I HA 0.283 4.435 4.170 -0.029 0.000 0.289 125 I C -0.431 175.787 176.117 0.169 0.000 1.021 125 I CA -0.745 60.643 61.300 0.147 0.000 1.224 125 I CB 1.073 39.175 38.000 0.170 0.000 1.376 125 I HN -0.008 nan 8.210 nan 0.000 0.470 126 V N 5.993 125.977 119.914 0.117 0.000 2.495 126 V HA 0.304 4.406 4.120 -0.029 0.000 0.298 126 V C -0.019 176.019 176.094 -0.094 0.000 1.031 126 V CA -0.747 61.595 62.300 0.070 0.000 0.871 126 V CB 2.026 33.872 31.823 0.038 0.000 0.988 126 V HN 0.694 nan 8.190 nan 0.000 0.432 127 E N 2.750 122.860 120.200 -0.151 0.000 2.197 127 E HA 0.441 4.773 4.350 -0.029 0.000 0.281 127 E C -0.239 176.109 176.600 -0.419 0.000 0.995 127 E CA -0.487 55.593 56.400 -0.534 0.000 0.808 127 E CB 1.305 30.698 29.700 -0.513 0.000 1.093 127 E HN 0.846 nan 8.360 nan 0.000 0.394 128 T N 2.261 116.505 114.554 -0.517 0.000 2.806 128 T HA 0.472 4.804 4.350 -0.029 0.000 0.290 128 T C -0.329 174.222 174.700 -0.249 0.000 0.966 128 T CA -0.817 60.934 62.100 -0.582 0.000 1.060 128 T CB 0.555 69.107 68.868 -0.526 0.000 0.927 128 T HN 0.641 nan 8.240 nan 0.000 0.485 129 N N 0.618 119.283 118.700 -0.058 0.000 2.708 129 N HA 0.570 5.292 4.740 -0.029 0.000 0.257 129 N C 0.759 176.361 175.510 0.153 0.000 1.373 129 N CA -0.830 52.250 53.050 0.049 0.000 0.843 129 N CB 0.902 39.423 38.487 0.056 0.000 1.503 129 N HN 0.493 nan 8.380 nan 0.000 0.504 130 A N -0.378 122.520 122.820 0.130 0.000 2.121 130 A HA -0.021 4.281 4.320 -0.029 0.000 0.218 130 A C 1.227 178.919 177.584 0.181 0.000 1.154 130 A CA 0.975 53.093 52.037 0.135 0.000 0.679 130 A CB -0.946 18.116 19.000 0.103 0.000 0.795 130 A HN 0.649 nan 8.150 nan 0.000 0.458 131 F N -0.771 119.202 119.950 0.038 0.000 2.383 131 F HA 0.367 4.876 4.527 -0.029 0.000 0.287 131 F C 0.597 176.407 175.800 0.016 0.000 1.069 131 F CA 1.012 59.023 58.000 0.019 0.000 1.402 131 F CB 0.490 39.498 39.000 0.013 0.000 1.116 131 F HN 0.048 nan 8.300 nan 0.000 0.549 132 K N 0.592 120.963 120.400 -0.048 0.000 2.560 132 K HA 0.072 4.374 4.320 -0.029 0.000 0.276 132 K C -1.594 175.061 176.600 0.091 0.000 1.025 132 K CA -0.422 55.772 56.287 -0.154 0.000 0.974 132 K CB 0.152 32.454 32.500 -0.330 0.000 1.347 132 K HN 0.235 nan 8.250 nan 0.000 0.447 133 H N 3.955 122.982 119.070 -0.072 0.000 2.928 133 H HA 0.155 4.694 4.556 -0.028 0.000 0.338 133 H C -0.184 175.127 175.328 -0.027 0.000 1.047 133 H CA -0.113 55.909 56.048 -0.043 0.000 1.435 133 H CB 0.833 30.571 29.762 -0.040 0.000 1.428 133 H HN 0.242 nan 8.280 nan 0.000 0.590 134 L N 3.387 124.666 121.223 0.093 0.000 2.298 134 L HA 0.211 4.534 4.340 -0.029 0.000 0.284 134 L C 0.150 177.085 176.870 0.108 0.000 1.013 134 L CA -0.623 54.250 54.840 0.055 0.000 0.824 134 L CB 1.539 43.602 42.059 0.007 0.000 1.221 134 L HN 0.600 nan 8.230 nan 0.000 0.418 135 T N 1.688 116.288 114.554 0.077 0.000 2.727 135 T HA 0.153 4.485 4.350 -0.029 0.000 0.295 135 T C 1.143 175.911 174.700 0.114 0.000 0.915 135 T CA -0.197 61.973 62.100 0.117 0.000 1.066 135 T CB 0.240 69.149 68.868 0.069 0.000 0.891 135 T HN 0.479 nan 8.240 nan 0.000 0.516 136 H N 1.862 120.983 119.070 0.086 0.000 2.403 136 H HA 0.195 4.735 4.556 -0.028 0.000 0.298 136 H C 0.249 175.629 175.328 0.087 0.000 1.059 136 H CA 0.489 56.602 56.048 0.108 0.000 1.363 136 H CB 0.408 30.276 29.762 0.178 0.000 1.410 136 H HN 0.215 nan 8.280 nan 0.000 0.528 137 L N -0.067 121.278 121.223 0.202 0.000 2.513 137 L HA 0.356 4.678 4.340 -0.029 0.000 0.261 137 L C -1.151 175.756 176.870 0.061 0.000 0.945 137 L CA -0.483 54.423 54.840 0.110 0.000 0.848 137 L CB 2.533 44.650 42.059 0.096 0.000 1.334 137 L HN -0.150 nan 8.230 nan 0.000 0.407 138 S N 4.829 120.540 115.700 0.019 0.000 2.594 138 S HA 0.851 5.303 4.470 -0.029 0.000 0.296 138 S C -1.457 173.127 174.600 -0.027 0.000 1.124 138 S CA -0.511 57.690 58.200 0.002 0.000 1.011 138 S CB 0.698 63.900 63.200 0.003 0.000 1.016 138 S HN 0.615 nan 8.310 nan 0.000 0.485 139 L N 3.983 125.189 121.223 -0.029 0.000 2.365 139 L HA 0.590 4.913 4.340 -0.029 0.000 0.273 139 L C -0.261 176.600 176.870 -0.014 0.000 1.000 139 L CA -0.828 53.992 54.840 -0.032 0.000 0.819 139 L CB 2.144 44.174 42.059 -0.049 0.000 1.284 139 L HN 0.558 nan 8.230 nan 0.000 0.418 140 K N 3.216 123.611 120.400 -0.008 0.000 2.268 140 K HA 0.485 4.787 4.320 -0.029 0.000 0.276 140 K C -1.243 175.370 176.600 0.023 0.000 1.080 140 K CA -0.616 55.672 56.287 0.001 0.000 0.910 140 K CB 0.653 33.152 32.500 -0.001 0.000 1.163 140 K HN 0.354 nan 8.250 nan 0.000 0.465 141 L N 4.889 126.130 121.223 0.029 0.000 2.325 141 L HA 0.406 4.729 4.340 -0.029 0.000 0.279 141 L C -0.318 176.641 176.870 0.148 0.000 1.054 141 L CA -0.373 54.520 54.840 0.088 0.000 0.804 141 L CB 1.316 43.423 42.059 0.080 0.000 1.200 141 L HN 0.518 nan 8.230 nan 0.000 0.436 142 L N 4.886 126.184 121.223 0.125 0.000 2.309 142 L HA 0.521 4.843 4.340 -0.029 0.000 0.282 142 L C -2.079 174.765 176.870 -0.042 0.000 1.036 142 L CA -1.871 52.999 54.840 0.051 0.000 0.806 142 L CB 1.477 43.549 42.059 0.021 0.000 1.220 142 L HN 0.406 nan 8.230 nan 0.000 0.429 143 P HA 0.116 nan 4.420 nan 0.000 0.274 143 P C -0.165 176.918 177.300 -0.361 0.000 1.237 143 P CA -0.171 62.516 63.100 -0.687 0.000 0.793 143 P CB 0.983 32.042 31.700 -1.068 0.000 0.977 144 G N 0.000 108.625 108.800 -0.292 0.000 5.446 144 G HA2 0.000 3.943 3.960 -0.029 0.000 0.244 144 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 144 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925