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 2yw4_1_A DATA FIRST_RESID 4 DATA SEQUENCE MDPLAVLAES RLLPLLTVRG GEDLLGLARV LEEEGVGALE ITLRTEKGLE DATA SEQUENCE ALKALRKSGL LLGAGTVRSP KEAEAALEAG AAFLVSPGLL EEVAALAQAR DATA SEQUENCE GVPYLPGVLT PTEVERALAL GLSALKFFPA EPFQGVRVLR AYAEVFPEVR DATA SEQUENCE FLPTGGIKEE HLPHYAALPN LLAVGGSWLL QGNLEAVRAK VRAAKALLSP 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.293 176.300 -0.011 0.000 1.140 4 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 4 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 5 D N 5.563 125.954 120.400 -0.015 0.000 2.256 5 D HA 0.538 5.178 4.640 -0.000 0.000 0.240 5 D C -1.827 174.458 176.300 -0.025 0.000 1.062 5 D CA -1.409 52.576 54.000 -0.024 0.000 0.832 5 D CB 2.090 42.873 40.800 -0.029 0.000 1.135 5 D HN 0.258 nan 8.370 nan 0.000 0.484 6 P HA 0.096 nan 4.420 nan 0.000 0.224 6 P C 1.171 178.443 177.300 -0.048 0.000 1.157 6 P CA 0.424 63.514 63.100 -0.018 0.000 0.799 6 P CB 0.414 32.113 31.700 -0.002 0.000 0.809 7 L N -0.896 120.273 121.223 -0.091 0.000 2.645 7 L HA 0.236 4.575 4.340 -0.000 0.000 0.234 7 L C 2.072 178.876 176.870 -0.111 0.000 1.165 7 L CA -0.060 54.684 54.840 -0.159 0.000 0.944 7 L CB -0.729 41.203 42.059 -0.213 0.000 1.149 7 L HN -0.076 nan 8.230 nan 0.000 0.446 8 A N 0.366 123.148 122.820 -0.063 0.000 1.892 8 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 8 A C 2.272 179.833 177.584 -0.038 0.000 1.188 8 A CA 2.025 54.037 52.037 -0.041 0.000 0.631 8 A CB -0.653 18.334 19.000 -0.023 0.000 0.822 8 A HN 0.225 nan 8.150 nan 0.000 0.447 9 V N -0.131 119.762 119.914 -0.034 0.000 2.392 9 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 9 V C 2.463 178.537 176.094 -0.033 0.000 1.059 9 V CA 1.906 64.194 62.300 -0.020 0.000 1.051 9 V CB -0.683 31.142 31.823 0.003 0.000 0.658 9 V HN 0.598 nan 8.190 nan 0.000 0.455 10 L N -0.325 120.851 121.223 -0.078 0.000 2.072 10 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 10 L C 2.608 179.440 176.870 -0.063 0.000 1.079 10 L CA 1.622 56.400 54.840 -0.103 0.000 0.752 10 L CB -0.542 41.375 42.059 -0.237 0.000 0.906 10 L HN 0.385 nan 8.230 nan 0.000 0.436 11 A N -0.531 122.252 122.820 -0.061 0.000 1.930 11 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 11 A C 2.084 179.661 177.584 -0.012 0.000 1.175 11 A CA 1.813 53.829 52.037 -0.034 0.000 0.627 11 A CB -0.358 18.622 19.000 -0.034 0.000 0.815 11 A HN 0.487 nan 8.150 nan 0.000 0.443 12 E N -0.055 120.138 120.200 -0.013 0.000 2.028 12 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 12 E C 2.222 178.826 176.600 0.005 0.000 0.984 12 E CA 1.240 57.639 56.400 -0.001 0.000 0.800 12 E CB -0.024 29.674 29.700 -0.002 0.000 0.758 12 E HN 0.562 nan 8.360 nan 0.000 0.448 13 S N 0.442 116.143 115.700 0.003 0.000 2.383 13 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 13 S C 0.872 175.484 174.600 0.021 0.000 1.030 13 S CA 1.335 59.542 58.200 0.011 0.000 1.002 13 S CB -0.335 62.870 63.200 0.009 0.000 0.829 13 S HN 0.304 nan 8.310 nan 0.000 0.467 14 R N -1.193 119.318 120.500 0.019 0.000 4.010 14 R HA -0.185 4.155 4.340 -0.000 0.000 0.409 14 R C -0.868 175.459 176.300 0.045 0.000 1.120 14 R CA 0.883 57.004 56.100 0.035 0.000 1.244 14 R CB -1.900 28.431 30.300 0.051 0.000 1.799 14 R HN 0.379 nan 8.270 nan 0.000 0.559 15 L N 0.393 121.635 121.223 0.033 0.000 2.493 15 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 15 L C -1.657 175.223 176.870 0.016 0.000 0.954 15 L CA -0.746 54.115 54.840 0.035 0.000 0.844 15 L CB 1.992 44.068 42.059 0.029 0.000 1.302 15 L HN 0.053 nan 8.230 nan 0.000 0.405 16 L N 7.613 128.846 121.223 0.017 0.000 2.492 16 L HA 0.667 5.006 4.340 -0.000 0.000 0.258 16 L C -2.504 174.360 176.870 -0.010 0.000 1.028 16 L CA -1.337 53.521 54.840 0.030 0.000 0.900 16 L CB 1.427 43.533 42.059 0.078 0.000 1.191 16 L HN 0.386 nan 8.230 nan 0.000 0.459 17 P HA 0.205 nan 4.420 nan 0.000 0.271 17 P C -0.991 176.276 177.300 -0.055 0.000 1.218 17 P CA -0.014 63.013 63.100 -0.123 0.000 0.780 17 P CB 0.890 32.498 31.700 -0.153 0.000 0.901 18 L N 2.434 123.624 121.223 -0.055 0.000 2.325 18 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 18 L C 0.001 176.849 176.870 -0.037 0.000 1.023 18 L CA -1.104 53.720 54.840 -0.027 0.000 0.811 18 L CB 1.487 43.547 42.059 0.002 0.000 1.249 18 L HN 0.238 nan 8.230 nan 0.000 0.431 19 L N 1.758 122.960 121.223 -0.036 0.000 2.406 19 L HA 0.504 4.843 4.340 -0.000 0.000 0.272 19 L C -0.436 176.417 176.870 -0.029 0.000 0.980 19 L CA 0.190 55.009 54.840 -0.035 0.000 0.831 19 L CB 2.049 44.083 42.059 -0.041 0.000 1.253 19 L HN 0.490 nan 8.230 nan 0.000 0.406 20 T N 4.776 119.320 114.554 -0.018 0.000 2.727 20 T HA 0.427 4.777 4.350 -0.000 0.000 0.298 20 T C -0.106 174.585 174.700 -0.014 0.000 0.942 20 T CA -0.300 61.792 62.100 -0.014 0.000 0.997 20 T CB 0.723 69.590 68.868 -0.003 0.000 0.917 20 T HN 0.402 nan 8.240 nan 0.000 0.487 21 V N 5.686 125.589 119.914 -0.018 0.000 2.470 21 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 21 V C 1.267 177.354 176.094 -0.011 0.000 1.040 21 V CA -0.428 61.862 62.300 -0.017 0.000 1.008 21 V CB 0.725 32.535 31.823 -0.021 0.000 0.990 21 V HN 0.726 nan 8.190 nan 0.000 0.477 22 R N 3.263 123.757 120.500 -0.008 0.000 2.312 22 R HA 0.264 4.604 4.340 -0.000 0.000 0.205 22 R C 1.588 177.884 176.300 -0.006 0.000 0.904 22 R CA 0.588 56.685 56.100 -0.005 0.000 1.052 22 R CB -0.036 30.263 30.300 -0.001 0.000 1.014 22 R HN 1.103 nan 8.270 nan 0.000 0.503 23 G N -0.650 108.145 108.800 -0.009 0.000 2.213 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 23 G C 0.887 175.782 174.900 -0.008 0.000 0.992 23 G CA 0.150 45.244 45.100 -0.010 0.000 0.632 23 G HN 0.494 nan 8.290 nan 0.000 0.511 24 G N 0.086 108.882 108.800 -0.007 0.000 2.986 24 G HA2 0.438 4.398 3.960 -0.000 0.000 0.213 24 G HA3 0.438 4.398 3.960 -0.000 0.000 0.213 24 G C 0.444 175.339 174.900 -0.008 0.000 1.156 24 G CA 0.639 45.735 45.100 -0.007 0.000 0.763 24 G HN 0.533 nan 8.290 nan 0.000 0.547 25 E N 1.118 121.312 120.200 -0.010 0.000 2.534 25 E HA 0.143 4.493 4.350 -0.000 0.000 0.264 25 E C -0.329 176.263 176.600 -0.013 0.000 0.981 25 E CA 0.145 56.537 56.400 -0.012 0.000 0.948 25 E CB 0.719 30.410 29.700 -0.016 0.000 0.934 25 E HN 0.128 nan 8.360 nan 0.000 0.459 26 D N 3.099 123.492 120.400 -0.013 0.000 2.494 26 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 26 D C 0.350 176.641 176.300 -0.015 0.000 1.153 26 D CA -0.017 53.975 54.000 -0.012 0.000 0.954 26 D CB 0.020 40.813 40.800 -0.010 0.000 1.034 26 D HN 0.415 nan 8.370 nan 0.000 0.518 27 L N 2.464 123.677 121.223 -0.016 0.000 2.005 27 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 27 L C 2.326 179.186 176.870 -0.017 0.000 1.072 27 L CA 0.783 55.612 54.840 -0.018 0.000 0.744 27 L CB -0.388 41.659 42.059 -0.019 0.000 0.895 27 L HN 0.414 nan 8.230 nan 0.000 0.433 28 L N -0.252 120.963 121.223 -0.014 0.000 2.046 28 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 28 L C 2.712 179.576 176.870 -0.011 0.000 1.077 28 L CA 1.373 56.206 54.840 -0.012 0.000 0.747 28 L CB -1.249 40.804 42.059 -0.010 0.000 0.896 28 L HN 0.330 nan 8.230 nan 0.000 0.432 29 G N 0.438 109.231 108.800 -0.011 0.000 2.587 29 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 29 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 29 G C 1.506 176.398 174.900 -0.014 0.000 1.240 29 G CA 1.039 46.132 45.100 -0.011 0.000 0.794 29 G HN 0.222 nan 8.290 nan 0.000 0.580 30 L N 1.659 122.871 121.223 -0.017 0.000 2.030 30 L HA -0.215 4.125 4.340 -0.000 0.000 0.222 30 L C 3.135 179.992 176.870 -0.021 0.000 1.082 30 L CA 2.714 57.540 54.840 -0.023 0.000 0.785 30 L CB -1.066 40.976 42.059 -0.027 0.000 0.895 30 L HN 0.338 nan 8.230 nan 0.000 0.439 31 A N -0.657 122.153 122.820 -0.017 0.000 1.859 31 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 31 A C 2.523 180.101 177.584 -0.010 0.000 1.209 31 A CA 2.349 54.378 52.037 -0.013 0.000 0.639 31 A CB -0.910 18.083 19.000 -0.011 0.000 0.835 31 A HN 0.548 nan 8.150 nan 0.000 0.450 32 R N -0.637 119.858 120.500 -0.009 0.000 2.113 32 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 32 R C 2.114 178.409 176.300 -0.008 0.000 1.142 32 R CA 2.219 58.315 56.100 -0.007 0.000 0.953 32 R CB -0.709 29.587 30.300 -0.006 0.000 0.860 32 R HN 0.374 nan 8.270 nan 0.000 0.438 33 V N 1.486 121.393 119.914 -0.011 0.000 2.261 33 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 33 V C 2.512 178.598 176.094 -0.014 0.000 1.047 33 V CA 1.948 64.240 62.300 -0.013 0.000 1.015 33 V CB -0.458 31.355 31.823 -0.017 0.000 0.642 33 V HN 0.346 nan 8.190 nan 0.000 0.446 34 L N -0.141 121.070 121.223 -0.019 0.000 2.021 34 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 34 L C 2.525 179.389 176.870 -0.009 0.000 1.074 34 L CA 2.201 57.030 54.840 -0.019 0.000 0.760 34 L CB -0.728 41.319 42.059 -0.020 0.000 0.889 34 L HN 0.463 nan 8.230 nan 0.000 0.433 35 E N -0.591 119.606 120.200 -0.005 0.000 2.230 35 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 35 E C 1.978 178.578 176.600 -0.000 0.000 0.987 35 E CA 0.411 56.811 56.400 -0.001 0.000 0.841 35 E CB 0.007 29.708 29.700 0.001 0.000 0.783 35 E HN 0.510 nan 8.360 nan 0.000 0.481 36 E N 0.952 121.150 120.200 -0.002 0.000 2.153 36 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 36 E C 1.321 177.921 176.600 0.000 0.000 0.988 36 E CA 0.728 57.128 56.400 -0.001 0.000 0.811 36 E CB 0.227 29.926 29.700 -0.002 0.000 0.746 36 E HN 0.086 nan 8.360 nan 0.000 0.466 37 E N -0.775 119.424 120.200 -0.002 0.000 2.437 37 E HA 0.064 4.414 4.350 -0.000 0.000 0.189 37 E C 0.810 177.412 176.600 0.003 0.000 1.054 37 E CA 0.490 56.890 56.400 -0.000 0.000 0.874 37 E CB 0.790 30.487 29.700 -0.005 0.000 1.011 37 E HN 0.363 nan 8.360 nan 0.000 0.474 38 G N 0.444 109.246 108.800 0.004 0.000 2.141 38 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 38 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 38 G C 0.277 175.181 174.900 0.006 0.000 0.982 38 G CA 0.272 45.376 45.100 0.007 0.000 0.662 38 G HN 0.171 nan 8.290 nan 0.000 0.527 39 V N 1.123 121.039 119.914 0.003 0.000 2.266 39 V HA 0.624 4.744 4.120 -0.000 0.000 0.266 39 V C 1.138 177.235 176.094 0.006 0.000 1.036 39 V CA 0.283 62.583 62.300 0.001 0.000 0.828 39 V CB 0.989 32.805 31.823 -0.011 0.000 1.081 39 V HN 0.669 nan 8.190 nan 0.000 0.449 40 G N 2.741 111.549 108.800 0.013 0.000 3.678 40 G HA2 0.583 4.543 3.960 -0.000 0.000 0.287 40 G HA3 0.583 4.543 3.960 -0.000 0.000 0.287 40 G C 0.269 175.195 174.900 0.043 0.000 1.280 40 G CA 0.594 45.706 45.100 0.021 0.000 1.118 40 G HN 0.786 nan 8.290 nan 0.000 0.563 41 A N -0.070 122.783 122.820 0.055 0.000 2.498 41 A HA 0.877 5.197 4.320 -0.000 0.000 0.298 41 A C -1.599 176.043 177.584 0.096 0.000 1.075 41 A CA -0.696 51.410 52.037 0.116 0.000 0.714 41 A CB 2.388 21.467 19.000 0.132 0.000 1.299 41 A HN 0.835 nan 8.150 nan 0.000 0.407 42 L N 0.032 121.323 121.223 0.113 0.000 2.556 42 L HA 0.655 4.995 4.340 -0.000 0.000 0.257 42 L C -1.012 175.867 176.870 0.014 0.000 0.955 42 L CA -0.073 54.796 54.840 0.049 0.000 0.850 42 L CB 2.142 44.203 42.059 0.002 0.000 1.398 42 L HN 0.817 nan 8.230 nan 0.000 0.412 43 E N 4.252 124.449 120.200 -0.005 0.000 2.165 43 E HA 0.475 4.825 4.350 -0.000 0.000 0.266 43 E C -1.419 175.137 176.600 -0.073 0.000 0.889 43 E CA -0.752 55.611 56.400 -0.061 0.000 0.756 43 E CB 1.173 30.878 29.700 0.008 0.000 1.131 43 E HN 0.575 nan 8.360 nan 0.000 0.411 44 I N 4.319 124.825 120.570 -0.107 0.000 2.321 44 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 44 I C 0.862 176.929 176.117 -0.084 0.000 0.998 44 I CA -0.491 60.759 61.300 -0.083 0.000 1.227 44 I CB 0.750 38.700 38.000 -0.084 0.000 1.368 44 I HN 0.526 nan 8.210 nan 0.000 0.466 45 T N 4.432 118.948 114.554 -0.062 0.000 2.910 45 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 45 T C 0.557 175.225 174.700 -0.053 0.000 1.015 45 T CA -0.543 61.521 62.100 -0.060 0.000 1.094 45 T CB 1.065 69.904 68.868 -0.048 0.000 0.968 45 T HN 0.438 nan 8.240 nan 0.000 0.521 46 L N 2.498 123.689 121.223 -0.054 0.000 2.805 46 L HA 0.288 4.628 4.340 -0.000 0.000 0.237 46 L C 2.168 179.018 176.870 -0.033 0.000 1.252 46 L CA -0.346 54.467 54.840 -0.045 0.000 1.064 46 L CB -0.415 41.614 42.059 -0.049 0.000 1.361 46 L HN 0.679 nan 8.230 nan 0.000 0.474 47 R N -0.180 120.303 120.500 -0.029 0.000 2.339 47 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 47 R C 0.141 176.433 176.300 -0.013 0.000 1.018 47 R CA 0.549 56.638 56.100 -0.017 0.000 1.036 47 R CB -0.417 29.877 30.300 -0.010 0.000 0.899 47 R HN 0.346 nan 8.270 nan 0.000 0.473 48 T N -2.734 111.810 114.554 -0.017 0.000 2.933 48 T HA 0.233 4.583 4.350 -0.000 0.000 0.305 48 T C 0.110 174.798 174.700 -0.019 0.000 1.092 48 T CA -1.029 61.062 62.100 -0.015 0.000 1.008 48 T CB 2.152 71.012 68.868 -0.013 0.000 1.102 48 T HN -0.180 nan 8.240 nan 0.000 0.469 49 E N 0.999 121.189 120.200 -0.017 0.000 2.267 49 E HA -0.124 4.225 4.350 -0.000 0.000 0.197 49 E C 1.448 178.035 176.600 -0.021 0.000 0.998 49 E CA 1.078 57.466 56.400 -0.020 0.000 0.830 49 E CB -0.330 29.361 29.700 -0.016 0.000 0.751 49 E HN 0.740 nan 8.360 nan 0.000 0.491 50 K N 0.199 120.587 120.400 -0.020 0.000 2.486 50 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 50 K C 2.035 178.619 176.600 -0.026 0.000 1.033 50 K CA 0.781 57.056 56.287 -0.020 0.000 1.004 50 K CB 0.014 32.504 32.500 -0.017 0.000 0.798 50 K HN 0.217 nan 8.250 nan 0.000 0.495 51 G N 2.302 111.084 108.800 -0.030 0.000 2.404 51 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 51 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 51 G C 1.524 176.398 174.900 -0.043 0.000 1.174 51 G CA 0.299 45.376 45.100 -0.038 0.000 0.780 51 G HN 0.063 nan 8.290 nan 0.000 0.537 52 L N 0.434 121.632 121.223 -0.041 0.000 2.010 52 L HA -0.180 4.160 4.340 -0.000 0.000 0.219 52 L C 3.002 179.851 176.870 -0.036 0.000 1.077 52 L CA 1.642 56.458 54.840 -0.040 0.000 0.773 52 L CB -0.530 41.508 42.059 -0.035 0.000 0.892 52 L HN 0.200 nan 8.230 nan 0.000 0.436 53 E N 0.040 120.223 120.200 -0.029 0.000 2.118 53 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 53 E C 2.212 178.796 176.600 -0.028 0.000 0.992 53 E CA 1.491 57.876 56.400 -0.025 0.000 0.804 53 E CB -0.286 29.402 29.700 -0.021 0.000 0.741 53 E HN 0.540 nan 8.360 nan 0.000 0.458 54 A N 0.973 123.774 122.820 -0.031 0.000 1.929 54 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 54 A C 2.405 179.966 177.584 -0.038 0.000 1.176 54 A CA 0.770 52.787 52.037 -0.033 0.000 0.628 54 A CB -0.619 18.360 19.000 -0.034 0.000 0.816 54 A HN 0.167 nan 8.150 nan 0.000 0.444 55 L N -0.430 120.765 121.223 -0.047 0.000 2.012 55 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 55 L C 2.605 179.451 176.870 -0.041 0.000 1.073 55 L CA 1.930 56.738 54.840 -0.053 0.000 0.748 55 L CB -0.503 41.516 42.059 -0.067 0.000 0.891 55 L HN 0.354 nan 8.230 nan 0.000 0.431 56 K N -0.009 120.370 120.400 -0.035 0.000 2.009 56 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 56 K C 2.230 178.815 176.600 -0.024 0.000 1.049 56 K CA 1.598 57.869 56.287 -0.027 0.000 0.929 56 K CB -0.400 32.086 32.500 -0.024 0.000 0.714 56 K HN 0.309 nan 8.250 nan 0.000 0.440 57 A N 1.088 123.894 122.820 -0.023 0.000 1.978 57 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 57 A C 1.928 179.501 177.584 -0.019 0.000 1.170 57 A CA 1.368 53.393 52.037 -0.020 0.000 0.636 57 A CB -0.440 18.548 19.000 -0.019 0.000 0.810 57 A HN 0.215 nan 8.150 nan 0.000 0.448 58 L N -1.890 119.319 121.223 -0.023 0.000 2.607 58 L HA 0.120 4.460 4.340 -0.000 0.000 0.228 58 L C 2.258 179.117 176.870 -0.018 0.000 1.123 58 L CA 0.059 54.886 54.840 -0.021 0.000 0.890 58 L CB -0.266 41.778 42.059 -0.026 0.000 1.103 58 L HN 0.401 nan 8.230 nan 0.000 0.468 59 R N 0.772 121.261 120.500 -0.020 0.000 2.178 59 R HA -0.218 4.122 4.340 -0.000 0.000 0.257 59 R C 1.421 177.716 176.300 -0.009 0.000 1.163 59 R CA 1.511 57.602 56.100 -0.016 0.000 0.981 59 R CB 0.160 30.450 30.300 -0.016 0.000 0.878 59 R HN 0.043 nan 8.270 nan 0.000 0.454 60 K N -0.619 119.776 120.400 -0.008 0.000 2.358 60 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 60 K C 1.442 178.040 176.600 -0.003 0.000 1.025 60 K CA 0.681 56.966 56.287 -0.005 0.000 1.104 60 K CB 0.778 33.275 32.500 -0.005 0.000 0.855 60 K HN 0.257 nan 8.250 nan 0.000 0.531 61 S N -0.636 115.062 115.700 -0.004 0.000 2.474 61 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 61 S C 1.600 176.201 174.600 0.001 0.000 0.997 61 S CA 1.013 59.211 58.200 -0.003 0.000 0.949 61 S CB -0.285 62.911 63.200 -0.006 0.000 0.766 61 S HN 0.370 nan 8.310 nan 0.000 0.517 62 G N 0.630 109.433 108.800 0.005 0.000 2.176 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 62 G C -0.006 174.904 174.900 0.017 0.000 0.979 62 G CA 0.229 45.334 45.100 0.010 0.000 0.641 62 G HN 0.544 nan 8.290 nan 0.000 0.530 63 L N 0.599 121.832 121.223 0.017 0.000 2.426 63 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 63 L C 1.026 177.926 176.870 0.051 0.000 1.169 63 L CA -0.840 54.017 54.840 0.029 0.000 0.836 63 L CB 0.987 43.056 42.059 0.017 0.000 1.112 63 L HN 0.234 nan 8.230 nan 0.000 0.465 64 L N 5.159 126.435 121.223 0.089 0.000 2.407 64 L HA 0.221 4.561 4.340 -0.000 0.000 0.282 64 L C -0.469 176.523 176.870 0.203 0.000 1.110 64 L CA 0.545 55.482 54.840 0.162 0.000 0.863 64 L CB -0.013 42.158 42.059 0.187 0.000 1.207 64 L HN 0.383 nan 8.230 nan 0.000 0.454 65 L N 5.468 126.739 121.223 0.079 0.000 2.289 65 L HA 0.603 4.943 4.340 -0.000 0.000 0.285 65 L C 0.744 177.334 176.870 -0.467 0.000 1.049 65 L CA -0.421 54.368 54.840 -0.086 0.000 0.804 65 L CB 1.332 43.331 42.059 -0.100 0.000 1.195 65 L HN 0.747 nan 8.230 nan 0.000 0.428 66 G N 1.846 110.165 108.800 -0.802 0.000 2.417 66 G HA2 0.677 4.637 3.960 -0.000 0.000 0.334 66 G HA3 0.677 4.637 3.960 -0.000 0.000 0.334 66 G C -1.047 173.457 174.900 -0.659 0.000 1.150 66 G CA -0.465 43.678 45.100 -1.596 0.000 0.923 66 G HN 0.700 nan 8.290 nan 0.000 0.485 67 A N 0.522 123.028 122.820 -0.524 0.000 2.288 67 A HA 0.857 5.176 4.320 -0.000 0.000 0.320 67 A C 0.523 178.007 177.584 -0.166 0.000 1.217 67 A CA 0.015 51.898 52.037 -0.257 0.000 0.840 67 A CB 1.142 20.035 19.000 -0.179 0.000 1.179 67 A HN 1.265 nan 8.150 nan 0.000 0.504 68 G N 0.120 108.849 108.800 -0.118 0.000 2.552 68 G HA2 0.523 4.483 3.960 -0.000 0.000 0.324 68 G HA3 0.523 4.483 3.960 -0.000 0.000 0.324 68 G C 0.276 175.134 174.900 -0.070 0.000 1.217 68 G CA 0.108 45.162 45.100 -0.077 0.000 0.989 68 G HN 1.546 nan 8.290 nan 0.000 0.490 69 T N -1.933 112.574 114.554 -0.077 0.000 3.799 69 T HA -0.227 4.123 4.350 -0.000 0.000 0.358 69 T C 0.437 175.115 174.700 -0.037 0.000 0.759 69 T CA 0.583 62.643 62.100 -0.065 0.000 1.869 69 T CB -1.944 66.887 68.868 -0.061 0.000 1.837 69 T HN 0.666 nan 8.240 nan 0.000 0.762 70 V N 1.548 121.450 119.914 -0.021 0.000 2.397 70 V HA 0.163 4.283 4.120 -0.000 0.000 0.262 70 V C 1.494 177.579 176.094 -0.015 0.000 1.047 70 V CA 0.146 62.429 62.300 -0.028 0.000 1.003 70 V CB 0.484 32.285 31.823 -0.037 0.000 1.037 70 V HN 0.508 nan 8.190 nan 0.000 0.480 71 R N 2.889 123.376 120.500 -0.022 0.000 2.468 71 R HA 0.270 4.610 4.340 -0.000 0.000 0.280 71 R C 0.214 176.501 176.300 -0.021 0.000 0.963 71 R CA 0.141 56.235 56.100 -0.009 0.000 1.083 71 R CB 0.564 30.863 30.300 -0.001 0.000 1.200 71 R HN 0.756 nan 8.270 nan 0.000 0.541 72 S N -2.140 113.533 115.700 -0.045 0.000 2.565 72 S HA 0.255 4.725 4.470 -0.000 0.000 0.274 72 S C -2.726 171.827 174.600 -0.078 0.000 1.144 72 S CA -1.224 56.945 58.200 -0.051 0.000 0.849 72 S CB 2.173 65.352 63.200 -0.035 0.000 1.103 72 S HN -0.285 nan 8.310 nan 0.000 0.455 73 P HA -0.073 nan 4.420 nan 0.000 0.216 73 P C 1.267 178.523 177.300 -0.072 0.000 1.153 73 P CA 1.297 64.343 63.100 -0.090 0.000 0.858 73 P CB 0.097 31.756 31.700 -0.070 0.000 0.789 74 K N -0.182 120.185 120.400 -0.055 0.000 2.025 74 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 74 K C 2.068 178.638 176.600 -0.049 0.000 1.049 74 K CA 1.457 57.717 56.287 -0.045 0.000 0.933 74 K CB -0.345 32.135 32.500 -0.035 0.000 0.714 74 K HN 0.237 nan 8.250 nan 0.000 0.438 75 E N 0.392 120.562 120.200 -0.051 0.000 2.110 75 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 75 E C 1.948 178.509 176.600 -0.064 0.000 0.988 75 E CA 0.968 57.337 56.400 -0.051 0.000 0.804 75 E CB -0.072 29.600 29.700 -0.047 0.000 0.745 75 E HN 0.303 nan 8.360 nan 0.000 0.458 76 A N 1.420 124.192 122.820 -0.081 0.000 1.858 76 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 76 A C 2.116 179.653 177.584 -0.078 0.000 1.190 76 A CA 1.825 53.804 52.037 -0.097 0.000 0.617 76 A CB -0.498 18.419 19.000 -0.139 0.000 0.827 76 A HN 0.168 nan 8.150 nan 0.000 0.443 77 E N 0.360 120.519 120.200 -0.068 0.000 2.049 77 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 77 E C 2.067 178.638 176.600 -0.048 0.000 1.007 77 E CA 2.007 58.376 56.400 -0.053 0.000 0.809 77 E CB -0.657 29.016 29.700 -0.045 0.000 0.749 77 E HN 0.469 nan 8.360 nan 0.000 0.450 78 A N 0.972 123.764 122.820 -0.046 0.000 1.903 78 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 78 A C 2.520 180.076 177.584 -0.048 0.000 1.191 78 A CA 2.964 54.976 52.037 -0.042 0.000 0.638 78 A CB -1.371 17.605 19.000 -0.039 0.000 0.823 78 A HN 0.447 nan 8.150 nan 0.000 0.451 79 A N -0.438 122.347 122.820 -0.058 0.000 1.892 79 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 79 A C 2.213 179.757 177.584 -0.068 0.000 1.188 79 A CA 1.701 53.696 52.037 -0.070 0.000 0.631 79 A CB -0.649 18.299 19.000 -0.087 0.000 0.822 79 A HN 0.509 nan 8.150 nan 0.000 0.447 80 L N -0.994 120.194 121.223 -0.059 0.000 2.056 80 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 80 L C 2.482 179.329 176.870 -0.038 0.000 1.078 80 L CA 1.693 56.505 54.840 -0.048 0.000 0.749 80 L CB -0.668 41.367 42.059 -0.039 0.000 0.901 80 L HN 0.487 nan 8.230 nan 0.000 0.433 81 E N 0.072 120.251 120.200 -0.036 0.000 2.338 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 81 E C 2.013 178.594 176.600 -0.031 0.000 1.007 81 E CA 0.767 57.149 56.400 -0.030 0.000 0.849 81 E CB -0.024 29.660 29.700 -0.027 0.000 0.774 81 E HN 0.456 nan 8.360 nan 0.000 0.506 82 A N 0.150 122.947 122.820 -0.039 0.000 2.169 82 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 82 A C 1.735 179.295 177.584 -0.041 0.000 1.153 82 A CA 0.921 52.934 52.037 -0.040 0.000 0.756 82 A CB 0.053 19.026 19.000 -0.045 0.000 0.813 82 A HN 0.335 nan 8.150 nan 0.000 0.471 83 G N -2.590 106.184 108.800 -0.042 0.000 2.227 83 G HA2 0.230 4.190 3.960 -0.000 0.000 0.168 83 G HA3 0.230 4.190 3.960 -0.000 0.000 0.168 83 G C 0.304 175.172 174.900 -0.053 0.000 1.006 83 G CA -0.003 45.073 45.100 -0.039 0.000 0.684 83 G HN 1.352 nan 8.290 nan 0.000 0.489 84 A N 0.264 123.039 122.820 -0.075 0.000 2.388 84 A HA 0.823 5.143 4.320 -0.000 0.000 0.257 84 A C 1.342 178.882 177.584 -0.073 0.000 1.095 84 A CA 1.056 53.022 52.037 -0.118 0.000 0.791 84 A CB 1.030 19.929 19.000 -0.168 0.000 1.029 84 A HN 1.646 nan 8.150 nan 0.000 0.489 85 A N 1.764 124.547 122.820 -0.062 0.000 2.252 85 A HA 0.563 4.883 4.320 -0.000 0.000 0.213 85 A C 0.222 177.908 177.584 0.170 0.000 1.188 85 A CA 0.667 52.741 52.037 0.061 0.000 0.863 85 A CB -0.084 18.997 19.000 0.134 0.000 0.893 85 A HN 1.573 nan 8.150 nan 0.000 0.495 86 F N -2.628 117.329 119.950 0.012 0.000 2.654 86 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 86 F C -1.597 174.228 175.800 0.041 0.000 1.108 86 F CA -1.554 56.465 58.000 0.030 0.000 0.957 86 F CB 0.810 39.828 39.000 0.029 0.000 1.309 86 F HN -0.150 nan 8.300 nan 0.000 0.446 87 L N 2.989 124.342 121.223 0.216 0.000 2.354 87 L HA 0.918 5.258 4.340 -0.000 0.000 0.269 87 L C -1.015 176.056 176.870 0.335 0.000 1.005 87 L CA -1.365 53.561 54.840 0.144 0.000 0.819 87 L CB 2.049 44.170 42.059 0.103 0.000 1.311 87 L HN 0.635 nan 8.230 nan 0.000 0.423 88 V N 0.496 120.535 119.914 0.209 0.000 2.841 88 V HA 0.727 4.846 4.120 -0.000 0.000 0.310 88 V C -0.477 175.712 176.094 0.158 0.000 1.090 88 V CA -0.509 61.911 62.300 0.201 0.000 0.930 88 V CB 2.137 34.039 31.823 0.131 0.000 1.014 88 V HN 0.920 nan 8.190 nan 0.000 0.425 89 S N 3.072 118.870 115.700 0.165 0.000 2.564 89 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 89 S C -2.286 172.316 174.600 0.002 0.000 1.124 89 S CA -1.380 56.880 58.200 0.100 0.000 0.869 89 S CB 2.511 65.853 63.200 0.235 0.000 1.105 89 S HN 0.456 nan 8.310 nan 0.000 0.472 90 P HA 0.140 nan 4.420 nan 0.000 0.218 90 P C 0.724 178.093 177.300 0.115 0.000 1.149 90 P CA 1.255 64.312 63.100 -0.071 0.000 0.817 90 P CB -0.265 31.421 31.700 -0.023 0.000 0.785 91 G N -0.652 108.203 108.800 0.092 0.000 2.730 91 G HA2 0.503 4.463 3.960 -0.000 0.000 0.289 91 G HA3 0.503 4.463 3.960 -0.000 0.000 0.289 91 G C -1.636 173.314 174.900 0.084 0.000 1.341 91 G CA -0.613 44.534 45.100 0.078 0.000 0.932 91 G HN 0.133 nan 8.290 nan 0.000 0.481 92 L N 0.436 121.696 121.223 0.061 0.000 2.361 92 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 92 L C -0.534 176.422 176.870 0.143 0.000 1.113 92 L CA -0.114 54.779 54.840 0.087 0.000 0.849 92 L CB 0.035 42.114 42.059 0.033 0.000 1.155 92 L HN 0.270 nan 8.230 nan 0.000 0.452 93 L N 6.117 127.492 121.223 0.253 0.000 2.295 93 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 93 L C 1.216 178.169 176.870 0.138 0.000 1.018 93 L CA -0.364 54.561 54.840 0.142 0.000 0.841 93 L CB 1.299 43.404 42.059 0.076 0.000 1.218 93 L HN 0.710 nan 8.230 nan 0.000 0.424 94 E N 1.272 121.527 120.200 0.091 0.000 2.097 94 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 94 E C 1.111 177.722 176.600 0.018 0.000 1.000 94 E CA 1.460 57.900 56.400 0.067 0.000 0.804 94 E CB 0.428 30.151 29.700 0.038 0.000 0.740 94 E HN 0.626 nan 8.360 nan 0.000 0.454 95 E N 0.106 120.300 120.200 -0.010 0.000 2.106 95 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 95 E C 2.280 178.818 176.600 -0.104 0.000 0.984 95 E CA 0.472 56.846 56.400 -0.043 0.000 0.806 95 E CB -0.393 29.286 29.700 -0.035 0.000 0.750 95 E HN 0.122 nan 8.360 nan 0.000 0.458 96 V N 1.601 121.411 119.914 -0.174 0.000 2.407 96 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 96 V C 2.347 178.167 176.094 -0.456 0.000 1.055 96 V CA 1.748 63.826 62.300 -0.371 0.000 1.049 96 V CB -0.872 30.603 31.823 -0.579 0.000 0.662 96 V HN 0.253 nan 8.190 nan 0.000 0.455 97 A N -0.059 122.608 122.820 -0.254 0.000 1.930 97 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 97 A C 2.426 179.995 177.584 -0.025 0.000 1.175 97 A CA 1.805 53.828 52.037 -0.024 0.000 0.627 97 A CB -0.641 18.499 19.000 0.233 0.000 0.815 97 A HN 0.546 nan 8.150 nan 0.000 0.443 98 A N -0.094 122.704 122.820 -0.037 0.000 1.877 98 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 98 A C 2.139 179.695 177.584 -0.047 0.000 1.186 98 A CA 1.532 53.553 52.037 -0.028 0.000 0.620 98 A CB -0.612 18.372 19.000 -0.026 0.000 0.822 98 A HN 0.538 nan 8.150 nan 0.000 0.443 99 L N -0.482 120.690 121.223 -0.084 0.000 2.079 99 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 99 L C 2.553 179.382 176.870 -0.069 0.000 1.081 99 L CA 2.425 57.216 54.840 -0.082 0.000 0.752 99 L CB -1.064 40.929 42.059 -0.110 0.000 0.896 99 L HN 0.415 nan 8.230 nan 0.000 0.433 100 A N -0.548 122.220 122.820 -0.087 0.000 1.872 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.214 100 A C 2.227 179.816 177.584 0.007 0.000 1.187 100 A CA 1.318 53.333 52.037 -0.035 0.000 0.614 100 A CB -0.598 18.394 19.000 -0.013 0.000 0.826 100 A HN 0.641 nan 8.150 nan 0.000 0.442 101 Q N -0.049 119.758 119.800 0.013 0.000 2.084 101 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 101 Q C 2.119 178.122 176.000 0.005 0.000 0.978 101 Q CA 1.738 57.551 55.803 0.017 0.000 0.844 101 Q CB -0.390 28.360 28.738 0.021 0.000 0.898 101 Q HN 0.534 nan 8.270 nan 0.000 0.426 102 A N 1.409 124.225 122.820 -0.007 0.000 1.948 102 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 102 A C 1.910 179.490 177.584 -0.007 0.000 1.177 102 A CA 1.554 53.586 52.037 -0.009 0.000 0.636 102 A CB -0.329 18.661 19.000 -0.017 0.000 0.815 102 A HN 0.330 nan 8.150 nan 0.000 0.449 103 R N -1.273 119.223 120.500 -0.007 0.000 2.362 103 R HA 0.195 4.535 4.340 -0.000 0.000 0.227 103 R C 1.038 177.342 176.300 0.006 0.000 0.905 103 R CA 0.582 56.679 56.100 -0.004 0.000 1.067 103 R CB -0.697 29.597 30.300 -0.010 0.000 1.078 103 R HN 0.787 nan 8.270 nan 0.000 0.516 104 G N 2.067 110.874 108.800 0.011 0.000 2.338 104 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.296 104 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.296 104 G C 0.131 175.050 174.900 0.031 0.000 1.040 104 G CA 0.674 45.785 45.100 0.019 0.000 1.004 104 G HN 0.319 nan 8.290 nan 0.000 0.509 105 V N -3.108 116.832 119.914 0.044 0.000 2.914 105 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 105 V C -2.208 173.948 176.094 0.104 0.000 1.084 105 V CA -2.946 59.397 62.300 0.071 0.000 0.963 105 V CB 2.220 34.085 31.823 0.069 0.000 1.025 105 V HN 0.078 nan 8.190 nan 0.000 0.432 106 P HA 0.227 nan 4.420 nan 0.000 0.265 106 P C -1.590 175.860 177.300 0.249 0.000 1.193 106 P CA 0.475 63.662 63.100 0.145 0.000 0.765 106 P CB -0.064 31.699 31.700 0.105 0.000 0.823 107 Y N 3.607 123.941 120.300 0.057 0.000 2.373 107 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 107 Y C -1.718 174.210 175.900 0.047 0.000 0.979 107 Y CA -1.517 56.622 58.100 0.065 0.000 1.080 107 Y CB 1.081 39.561 38.460 0.033 0.000 1.190 107 Y HN 0.119 nan 8.280 nan 0.000 0.446 108 L N 9.376 130.514 121.223 -0.142 0.000 2.335 108 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 108 L C -2.403 174.182 176.870 -0.475 0.000 1.037 108 L CA -1.709 52.974 54.840 -0.261 0.000 0.895 108 L CB 0.975 43.007 42.059 -0.045 0.000 1.266 108 L HN 0.474 nan 8.230 nan 0.000 0.439 109 P HA 0.136 nan 4.420 nan 0.000 0.275 109 P C 0.299 177.483 177.300 -0.194 0.000 1.228 109 P CA -0.180 62.556 63.100 -0.607 0.000 0.786 109 P CB 0.919 32.299 31.700 -0.533 0.000 0.927 110 G N 1.271 110.039 108.800 -0.054 0.000 2.406 110 G HA2 0.490 4.450 3.960 -0.000 0.000 0.251 110 G HA3 0.490 4.450 3.960 -0.000 0.000 0.251 110 G C -0.181 174.737 174.900 0.031 0.000 1.271 110 G CA -0.286 44.841 45.100 0.046 0.000 0.859 110 G HN 0.503 nan 8.290 nan 0.000 0.540 111 V N 0.693 120.646 119.914 0.064 0.000 3.160 111 V HA 0.733 4.852 4.120 -0.000 0.000 0.310 111 V C 0.168 176.226 176.094 -0.059 0.000 1.181 111 V CA -0.936 61.388 62.300 0.039 0.000 1.047 111 V CB 1.755 33.645 31.823 0.112 0.000 1.068 111 V HN 0.639 nan 8.190 nan 0.000 0.441 112 L N 0.180 121.353 121.223 -0.084 0.000 2.658 112 L HA 0.283 4.623 4.340 -0.000 0.000 0.222 112 L C 1.187 178.163 176.870 0.177 0.000 1.033 112 L CA 0.920 55.639 54.840 -0.201 0.000 0.949 112 L CB 0.848 42.551 42.059 -0.593 0.000 1.698 112 L HN 1.000 nan 8.230 nan 0.000 0.498 113 T N -2.567 112.042 114.554 0.093 0.000 2.922 113 T HA 0.310 4.660 4.350 -0.000 0.000 0.285 113 T C -1.992 172.794 174.700 0.143 0.000 1.005 113 T CA -1.728 60.466 62.100 0.158 0.000 1.061 113 T CB 1.860 70.765 68.868 0.062 0.000 1.007 113 T HN -0.208 nan 8.240 nan 0.000 0.502 114 P HA -0.133 nan 4.420 nan 0.000 0.216 114 P C 1.685 179.014 177.300 0.049 0.000 1.157 114 P CA 1.521 64.704 63.100 0.139 0.000 0.880 114 P CB -0.300 31.550 31.700 0.249 0.000 0.791 115 T N -0.332 114.259 114.554 0.061 0.000 2.665 115 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 115 T C 1.619 176.302 174.700 -0.027 0.000 1.035 115 T CA 1.594 63.708 62.100 0.024 0.000 1.151 115 T CB -0.820 68.066 68.868 0.030 0.000 0.862 115 T HN 0.361 nan 8.240 nan 0.000 0.438 116 E N 0.310 120.493 120.200 -0.028 0.000 2.085 116 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 116 E C 2.388 178.928 176.600 -0.101 0.000 0.994 116 E CA 1.014 57.387 56.400 -0.045 0.000 0.801 116 E CB -0.293 29.393 29.700 -0.024 0.000 0.743 116 E HN 0.274 nan 8.360 nan 0.000 0.453 117 V N 1.980 121.784 119.914 -0.184 0.000 2.287 117 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 117 V C 2.224 178.086 176.094 -0.386 0.000 1.053 117 V CA 1.851 63.916 62.300 -0.391 0.000 1.027 117 V CB -0.505 30.768 31.823 -0.916 0.000 0.646 117 V HN 0.233 nan 8.190 nan 0.000 0.447 118 E N -0.174 119.849 120.200 -0.295 0.000 2.085 118 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 118 E C 2.380 178.918 176.600 -0.104 0.000 0.994 118 E CA 0.932 57.239 56.400 -0.156 0.000 0.801 118 E CB -0.364 29.315 29.700 -0.035 0.000 0.743 118 E HN 0.390 nan 8.360 nan 0.000 0.453 119 R N 0.670 121.120 120.500 -0.083 0.000 2.062 119 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 119 R C 2.281 178.545 176.300 -0.060 0.000 1.136 119 R CA 1.320 57.390 56.100 -0.049 0.000 0.948 119 R CB -0.609 29.671 30.300 -0.034 0.000 0.845 119 R HN 0.151 nan 8.270 nan 0.000 0.430 120 A N 1.398 124.166 122.820 -0.086 0.000 1.903 120 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 120 A C 2.448 179.972 177.584 -0.100 0.000 1.191 120 A CA 1.545 53.524 52.037 -0.096 0.000 0.638 120 A CB -0.824 18.093 19.000 -0.139 0.000 0.823 120 A HN 0.349 nan 8.150 nan 0.000 0.451 121 L N -0.970 120.175 121.223 -0.131 0.000 2.042 121 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 121 L C 3.060 179.891 176.870 -0.065 0.000 1.076 121 L CA 1.173 55.944 54.840 -0.114 0.000 0.749 121 L CB -0.452 41.530 42.059 -0.128 0.000 0.893 121 L HN 0.478 nan 8.230 nan 0.000 0.432 122 A N -0.407 122.382 122.820 -0.051 0.000 2.076 122 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 122 A C 1.939 179.513 177.584 -0.017 0.000 1.160 122 A CA 1.260 53.281 52.037 -0.027 0.000 0.653 122 A CB -0.593 18.396 19.000 -0.019 0.000 0.801 122 A HN 0.473 nan 8.150 nan 0.000 0.455 123 L N -1.124 120.088 121.223 -0.017 0.000 2.627 123 L HA 0.236 4.576 4.340 -0.000 0.000 0.232 123 L C 1.581 178.449 176.870 -0.003 0.000 1.150 123 L CA 0.395 55.235 54.840 0.000 0.000 0.917 123 L CB -0.319 41.752 42.059 0.021 0.000 1.104 123 L HN 0.531 nan 8.230 nan 0.000 0.445 124 G N 0.620 109.408 108.800 -0.020 0.000 2.155 124 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 124 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 124 G C 0.177 175.055 174.900 -0.036 0.000 0.983 124 G CA -0.135 44.951 45.100 -0.023 0.000 0.676 124 G HN 0.286 nan 8.290 nan 0.000 0.528 125 L N 1.723 122.912 121.223 -0.056 0.000 2.295 125 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 125 L C 1.293 178.079 176.870 -0.140 0.000 1.079 125 L CA 0.219 55.005 54.840 -0.091 0.000 0.830 125 L CB 1.439 43.429 42.059 -0.115 0.000 1.200 125 L HN 0.292 nan 8.230 nan 0.000 0.438 126 S N 0.722 116.336 115.700 -0.143 0.000 2.650 126 S HA 0.417 4.887 4.470 -0.000 0.000 0.240 126 S C 0.390 174.843 174.600 -0.246 0.000 1.007 126 S CA -0.250 57.835 58.200 -0.191 0.000 0.984 126 S CB 0.782 63.899 63.200 -0.137 0.000 0.910 126 S HN 0.528 nan 8.310 nan 0.000 0.509 127 A N 2.082 124.768 122.820 -0.223 0.000 2.360 127 A HA 0.753 5.073 4.320 -0.000 0.000 0.309 127 A C -0.591 176.856 177.584 -0.229 0.000 1.311 127 A CA -0.656 51.245 52.037 -0.227 0.000 0.805 127 A CB 0.359 19.263 19.000 -0.160 0.000 1.144 127 A HN 0.511 nan 8.150 nan 0.000 0.486 128 L N 1.628 122.680 121.223 -0.285 0.000 2.346 128 L HA 0.520 4.860 4.340 -0.000 0.000 0.276 128 L C 0.336 177.254 176.870 0.081 0.000 1.006 128 L CA -0.888 53.862 54.840 -0.148 0.000 0.817 128 L CB 1.890 43.850 42.059 -0.166 0.000 1.272 128 L HN 0.694 nan 8.230 nan 0.000 0.421 129 K N 1.765 122.217 120.400 0.088 0.000 2.382 129 K HA 0.183 4.503 4.320 -0.000 0.000 0.275 129 K C -1.205 175.617 176.600 0.369 0.000 1.009 129 K CA -0.108 56.297 56.287 0.196 0.000 0.970 129 K CB 0.579 33.141 32.500 0.104 0.000 0.934 129 K HN 0.454 nan 8.250 nan 0.000 0.479 130 F N 6.623 126.730 119.950 0.262 0.000 2.382 130 F HA 0.420 4.947 4.527 -0.000 0.000 0.361 130 F C -1.649 174.290 175.800 0.233 0.000 1.109 130 F CA -0.815 57.317 58.000 0.220 0.000 1.031 130 F CB 0.525 39.610 39.000 0.142 0.000 1.234 130 F HN 0.484 nan 8.300 nan 0.000 0.445 131 F N 8.960 128.656 119.950 -0.423 0.000 2.604 131 F HA 0.613 5.140 4.527 -0.000 0.000 0.316 131 F C -2.919 172.714 175.800 -0.279 0.000 1.136 131 F CA -2.190 55.682 58.000 -0.212 0.000 0.989 131 F CB 1.996 40.969 39.000 -0.045 0.000 1.258 131 F HN 0.226 nan 8.300 nan 0.000 0.451 132 P HA 0.294 nan 4.420 nan 0.000 0.293 132 P C -0.296 176.933 177.300 -0.119 0.000 1.313 132 P CA -0.116 62.524 63.100 -0.767 0.000 0.787 132 P CB 1.631 32.889 31.700 -0.737 0.000 0.910 133 A N 4.488 127.348 122.820 0.066 0.000 1.877 133 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 133 A C 2.028 179.758 177.584 0.243 0.000 1.186 133 A CA 1.413 53.638 52.037 0.314 0.000 0.620 133 A CB -0.778 18.458 19.000 0.394 0.000 0.822 133 A HN 0.453 nan 8.150 nan 0.000 0.443 134 E N -0.609 119.641 120.200 0.083 0.000 2.028 134 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 134 E C -0.152 176.419 176.600 -0.049 0.000 0.984 134 E CA 1.311 57.696 56.400 -0.025 0.000 0.800 134 E CB -1.702 27.927 29.700 -0.117 0.000 0.758 134 E HN 0.415 nan 8.360 nan 0.000 0.448 135 P HA -0.123 nan 4.420 nan 0.000 0.218 135 P C 0.786 177.866 177.300 -0.367 0.000 1.146 135 P CA 1.082 64.010 63.100 -0.285 0.000 0.813 135 P CB -0.134 31.296 31.700 -0.449 0.000 0.778 136 F N -1.188 118.740 119.950 -0.035 0.000 2.693 136 F HA 0.173 4.700 4.527 -0.000 0.000 0.303 136 F C 0.774 176.627 175.800 0.087 0.000 1.097 136 F CA 0.168 58.177 58.000 0.015 0.000 1.330 136 F CB -0.242 38.734 39.000 -0.040 0.000 1.067 136 F HN -0.196 nan 8.300 nan 0.000 0.565 137 Q N -0.489 119.403 119.800 0.153 0.000 2.464 137 Q HA -0.167 4.173 4.340 -0.000 0.000 0.286 137 Q C 1.594 177.625 176.000 0.053 0.000 1.343 137 Q CA 0.581 56.417 55.803 0.056 0.000 0.772 137 Q CB -2.057 26.694 28.738 0.021 0.000 1.160 137 Q HN 0.604 nan 8.270 nan 0.000 0.422 138 G N 0.371 109.284 108.800 0.188 0.000 2.649 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 138 G C 1.329 176.102 174.900 -0.212 0.000 1.189 138 G CA 1.449 46.615 45.100 0.109 0.000 0.777 138 G HN 0.353 nan 8.290 nan 0.000 0.602 139 V N 0.564 120.263 119.914 -0.360 0.000 2.287 139 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 139 V C 2.994 178.874 176.094 -0.357 0.000 1.053 139 V CA 2.476 64.451 62.300 -0.542 0.000 1.027 139 V CB -0.455 30.980 31.823 -0.646 0.000 0.646 139 V HN 0.366 nan 8.190 nan 0.000 0.447 140 R N -0.861 119.468 120.500 -0.286 0.000 2.115 140 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 140 R C 2.153 178.272 176.300 -0.300 0.000 1.100 140 R CA 1.100 57.057 56.100 -0.239 0.000 0.980 140 R CB -0.315 29.885 30.300 -0.167 0.000 0.875 140 R HN 0.430 nan 8.270 nan 0.000 0.445 141 V N 1.528 121.206 119.914 -0.395 0.000 2.270 141 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 141 V C 2.214 177.720 176.094 -0.980 0.000 1.043 141 V CA 1.582 63.491 62.300 -0.652 0.000 1.014 141 V CB -0.438 31.025 31.823 -0.601 0.000 0.645 141 V HN 0.274 nan 8.190 nan 0.000 0.447 142 L N -0.137 120.551 121.223 -0.892 0.000 2.265 142 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 142 L C 2.639 179.302 176.870 -0.344 0.000 1.117 142 L CA 1.475 55.885 54.840 -0.717 0.000 0.782 142 L CB -0.662 41.062 42.059 -0.558 0.000 0.914 142 L HN 0.295 nan 8.230 nan 0.000 0.441 143 R N 0.780 121.103 120.500 -0.295 0.000 2.073 143 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 143 R C 2.422 178.657 176.300 -0.108 0.000 1.120 143 R CA 1.260 57.264 56.100 -0.161 0.000 0.967 143 R CB -0.200 30.007 30.300 -0.154 0.000 0.862 143 R HN 0.289 nan 8.270 nan 0.000 0.436 144 A N 0.003 122.732 122.820 -0.151 0.000 1.972 144 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 144 A C 1.636 179.310 177.584 0.149 0.000 1.169 144 A CA 1.053 53.068 52.037 -0.037 0.000 0.635 144 A CB -0.586 18.381 19.000 -0.056 0.000 0.810 144 A HN 0.436 nan 8.150 nan 0.000 0.446 145 Y N -0.514 119.749 120.300 -0.063 0.000 2.395 145 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 145 Y C 2.851 178.826 175.900 0.125 0.000 1.123 145 Y CA -0.191 57.959 58.100 0.084 0.000 1.227 145 Y CB -1.274 37.255 38.460 0.115 0.000 1.012 145 Y HN 0.347 nan 8.280 nan 0.000 0.552 146 A N 0.542 123.495 122.820 0.221 0.000 1.892 146 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 146 A C 2.150 179.793 177.584 0.098 0.000 1.188 146 A CA 2.165 54.297 52.037 0.159 0.000 0.631 146 A CB -0.647 18.403 19.000 0.083 0.000 0.822 146 A HN 0.518 nan 8.150 nan 0.000 0.447 147 E N -0.651 119.575 120.200 0.044 0.000 2.028 147 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 147 E C 2.006 178.574 176.600 -0.053 0.000 0.988 147 E CA 1.716 58.113 56.400 -0.004 0.000 0.799 147 E CB -0.297 29.387 29.700 -0.026 0.000 0.755 147 E HN 0.668 nan 8.360 nan 0.000 0.447 148 V N -1.943 117.879 119.914 -0.152 0.000 3.471 148 V HA 0.100 4.220 4.120 -0.000 0.000 0.258 148 V C 0.481 176.271 176.094 -0.506 0.000 1.192 148 V CA 0.439 62.517 62.300 -0.370 0.000 1.116 148 V CB -0.156 31.344 31.823 -0.539 0.000 0.792 148 V HN 0.018 nan 8.190 nan 0.000 0.459 149 F N 2.145 122.129 119.950 0.057 0.000 2.532 149 F HA 0.535 5.062 4.527 -0.000 0.000 0.313 149 F C -1.626 174.220 175.800 0.077 0.000 1.301 149 F CA -3.008 55.023 58.000 0.051 0.000 1.154 149 F CB 0.511 39.544 39.000 0.054 0.000 1.335 149 F HN 0.092 nan 8.300 nan 0.000 0.542 150 P HA -0.151 nan 4.420 nan 0.000 0.228 150 P C 0.645 178.004 177.300 0.099 0.000 1.151 150 P CA 1.182 64.353 63.100 0.118 0.000 0.770 150 P CB 0.222 31.962 31.700 0.066 0.000 0.786 151 E N -1.069 119.189 120.200 0.096 0.000 2.479 151 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 151 E C 0.507 177.097 176.600 -0.017 0.000 1.049 151 E CA -0.280 56.142 56.400 0.037 0.000 0.870 151 E CB -0.812 28.901 29.700 0.021 0.000 0.944 151 E HN 0.039 nan 8.360 nan 0.000 0.492 152 V N 1.815 121.720 119.914 -0.015 0.000 2.472 152 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 152 V C 0.235 176.183 176.094 -0.243 0.000 1.037 152 V CA -0.782 61.381 62.300 -0.229 0.000 0.908 152 V CB 1.510 33.095 31.823 -0.396 0.000 0.985 152 V HN 0.055 nan 8.190 nan 0.000 0.454 153 R N 3.042 123.348 120.500 -0.325 0.000 2.604 153 R HA 0.679 5.019 4.340 -0.000 0.000 0.287 153 R C -1.528 174.536 176.300 -0.394 0.000 0.970 153 R CA -0.438 55.551 56.100 -0.185 0.000 0.946 153 R CB 1.711 31.942 30.300 -0.114 0.000 1.127 153 R HN 0.512 nan 8.270 nan 0.000 0.473 154 F N 1.245 121.225 119.950 0.050 0.000 2.551 154 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 154 F C -0.012 175.824 175.800 0.059 0.000 1.089 154 F CA -0.832 57.212 58.000 0.074 0.000 0.915 154 F CB 1.621 40.684 39.000 0.106 0.000 1.186 154 F HN 0.143 nan 8.300 nan 0.000 0.456 155 L N 6.216 127.591 121.223 0.252 0.000 2.371 155 L HA 0.428 4.768 4.340 -0.000 0.000 0.262 155 L C -2.521 174.491 176.870 0.238 0.000 1.054 155 L CA -1.885 53.060 54.840 0.175 0.000 0.924 155 L CB 0.836 42.953 42.059 0.096 0.000 1.295 155 L HN 0.261 nan 8.230 nan 0.000 0.441 156 P HA 0.233 nan 4.420 nan 0.000 0.271 156 P C -0.828 176.556 177.300 0.140 0.000 1.216 156 P CA 0.161 63.383 63.100 0.202 0.000 0.771 156 P CB 1.349 33.047 31.700 -0.004 0.000 0.864 157 T N 0.398 115.096 114.554 0.240 0.000 2.853 157 T HA 0.674 5.024 4.350 -0.000 0.000 0.311 157 T C -0.489 174.436 174.700 0.376 0.000 1.307 157 T CA -0.050 62.208 62.100 0.263 0.000 1.019 157 T CB 1.779 70.791 68.868 0.240 0.000 1.264 157 T HN 0.645 nan 8.240 nan 0.000 0.497 158 G N 0.193 109.205 108.800 0.354 0.000 2.798 158 G HA2 0.411 4.371 3.960 -0.000 0.000 0.658 158 G HA3 0.411 4.371 3.960 -0.000 0.000 0.658 158 G C 0.761 175.760 174.900 0.164 0.000 1.148 158 G CA 0.234 45.535 45.100 0.336 0.000 1.200 158 G HN 1.953 nan 8.290 nan 0.000 0.519 159 G N -0.045 108.851 108.800 0.159 0.000 2.153 159 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 159 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 159 G C 0.528 175.456 174.900 0.048 0.000 0.994 159 G CA 0.599 45.755 45.100 0.094 0.000 0.698 159 G HN 1.576 nan 8.290 nan 0.000 0.521 160 I N 1.150 121.744 120.570 0.041 0.000 2.441 160 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 160 I C 0.862 176.822 176.117 -0.262 0.000 1.049 160 I CA -0.053 61.221 61.300 -0.042 0.000 1.381 160 I CB 0.788 38.741 38.000 -0.079 0.000 1.409 160 I HN 0.017 nan 8.210 nan 0.000 0.523 161 K N 5.089 125.495 120.400 0.011 0.000 2.211 161 K HA 0.308 4.628 4.320 -0.000 0.000 0.237 161 K C 0.657 176.844 176.600 -0.690 0.000 1.002 161 K CA -0.801 55.157 56.287 -0.549 0.000 0.885 161 K CB 1.440 33.735 32.500 -0.341 0.000 1.136 161 K HN 0.503 nan 8.250 nan 0.000 0.448 162 E N 1.490 121.270 120.200 -0.700 0.000 2.114 162 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 162 E C 1.452 177.896 176.600 -0.259 0.000 1.008 162 E CA 1.795 57.991 56.400 -0.340 0.000 0.810 162 E CB 0.257 29.881 29.700 -0.125 0.000 0.739 162 E HN 0.585 nan 8.360 nan 0.000 0.456 163 E N -0.212 119.757 120.200 -0.384 0.000 2.347 163 E HA -0.203 4.146 4.350 -0.000 0.000 0.196 163 E C 1.488 177.835 176.600 -0.422 0.000 1.008 163 E CA 0.878 57.054 56.400 -0.373 0.000 0.852 163 E CB -0.319 29.142 29.700 -0.397 0.000 0.783 163 E HN 0.520 nan 8.360 nan 0.000 0.505 164 H N 1.594 120.547 119.070 -0.195 0.000 2.428 164 H HA 0.069 4.625 4.556 -0.000 0.000 0.296 164 H C 2.469 177.793 175.328 -0.006 0.000 1.062 164 H CA 0.952 56.922 56.048 -0.130 0.000 1.350 164 H CB -0.175 29.624 29.762 0.060 0.000 1.403 164 H HN 0.148 nan 8.280 nan 0.000 0.533 165 L N 0.511 121.822 121.223 0.146 0.000 2.030 165 L HA -0.214 4.126 4.340 -0.000 0.000 0.222 165 L C -0.327 176.623 176.870 0.132 0.000 1.082 165 L CA 1.913 56.861 54.840 0.180 0.000 0.785 165 L CB -2.145 39.984 42.059 0.117 0.000 0.895 165 L HN 0.297 nan 8.230 nan 0.000 0.439 166 P HA -0.132 nan 4.420 nan 0.000 0.218 166 P C 1.341 178.720 177.300 0.133 0.000 1.149 166 P CA 1.503 64.632 63.100 0.049 0.000 0.817 166 P CB -0.168 31.532 31.700 -0.000 0.000 0.785 167 H N -2.225 116.847 119.070 0.002 0.000 2.353 167 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 167 H C 1.876 177.139 175.328 -0.108 0.000 1.090 167 H CA 0.958 56.953 56.048 -0.089 0.000 1.327 167 H CB -0.629 29.022 29.762 -0.186 0.000 1.383 167 H HN 0.184 nan 8.280 nan 0.000 0.508 168 Y N 0.639 121.028 120.300 0.148 0.000 2.224 168 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 168 Y C 2.783 178.726 175.900 0.071 0.000 1.146 168 Y CA 0.557 58.706 58.100 0.083 0.000 1.182 168 Y CB -0.121 38.385 38.460 0.078 0.000 0.983 168 Y HN 0.239 nan 8.280 nan 0.000 0.524 169 A N 0.092 123.042 122.820 0.216 0.000 1.972 169 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 169 A C 2.298 179.945 177.584 0.104 0.000 1.169 169 A CA 1.486 53.610 52.037 0.145 0.000 0.635 169 A CB -1.052 18.017 19.000 0.116 0.000 0.810 169 A HN 0.392 nan 8.150 nan 0.000 0.446 170 A N -0.873 121.998 122.820 0.086 0.000 2.216 170 A HA 0.315 4.635 4.320 -0.000 0.000 0.214 170 A C 0.910 178.520 177.584 0.043 0.000 1.160 170 A CA 0.165 52.233 52.037 0.052 0.000 0.725 170 A CB -0.483 18.534 19.000 0.028 0.000 0.784 170 A HN 0.451 nan 8.150 nan 0.000 0.472 171 L N 0.155 121.415 121.223 0.063 0.000 2.395 171 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 171 L C -1.014 175.898 176.870 0.071 0.000 1.133 171 L CA -1.452 53.420 54.840 0.055 0.000 0.812 171 L CB 0.918 43.022 42.059 0.075 0.000 1.125 171 L HN 0.106 nan 8.230 nan 0.000 0.452 172 P HA 0.013 nan 4.420 nan 0.000 0.251 172 P C -0.142 177.214 177.300 0.094 0.000 1.223 172 P CA 0.372 63.514 63.100 0.069 0.000 0.796 172 P CB 0.180 31.913 31.700 0.055 0.000 1.068 173 N N 0.298 119.079 118.700 0.136 0.000 2.467 173 N HA 0.140 4.880 4.740 -0.000 0.000 0.278 173 N C -0.602 175.042 175.510 0.223 0.000 1.306 173 N CA -0.535 52.628 53.050 0.189 0.000 0.905 173 N CB -0.400 38.255 38.487 0.281 0.000 1.236 173 N HN 0.078 nan 8.380 nan 0.000 0.509 174 L N 0.691 122.009 121.223 0.158 0.000 2.276 174 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 174 L C 0.908 177.837 176.870 0.097 0.000 1.024 174 L CA -0.686 54.248 54.840 0.156 0.000 0.826 174 L CB 1.309 43.461 42.059 0.155 0.000 1.211 174 L HN 0.085 nan 8.230 nan 0.000 0.422 175 L N 5.446 126.718 121.223 0.081 0.000 2.068 175 L HA 0.592 4.932 4.340 -0.000 0.000 0.204 175 L C 0.547 177.428 176.870 0.020 0.000 1.076 175 L CA 1.550 56.404 54.840 0.023 0.000 0.753 175 L CB -0.218 41.832 42.059 -0.014 0.000 0.910 175 L HN 0.752 nan 8.230 nan 0.000 0.439 176 A N -2.267 120.576 122.820 0.038 0.000 2.544 176 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 176 A C -1.650 175.957 177.584 0.038 0.000 1.055 176 A CA -0.327 51.730 52.037 0.034 0.000 0.651 176 A CB 0.478 19.485 19.000 0.012 0.000 1.296 176 A HN -0.168 nan 8.150 nan 0.000 0.431 177 V N 0.694 120.632 119.914 0.041 0.000 2.459 177 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 177 V C 0.802 176.958 176.094 0.103 0.000 1.029 177 V CA 0.303 62.614 62.300 0.017 0.000 0.874 177 V CB 1.762 33.580 31.823 -0.008 0.000 0.985 177 V HN 1.487 nan 8.190 nan 0.000 0.438 178 G N 2.377 111.252 108.800 0.125 0.000 2.389 178 G HA2 0.777 4.737 3.960 -0.000 0.000 0.328 178 G HA3 0.777 4.737 3.960 -0.000 0.000 0.328 178 G C -0.240 174.825 174.900 0.274 0.000 1.133 178 G CA -0.105 45.086 45.100 0.152 0.000 0.891 178 G HN 1.210 nan 8.290 nan 0.000 0.485 179 G N -0.876 108.037 108.800 0.187 0.000 2.547 179 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 179 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 179 G C 0.390 175.309 174.900 0.032 0.000 1.471 179 G CA 0.478 45.750 45.100 0.287 0.000 0.798 179 G HN 1.180 nan 8.290 nan 0.000 0.504 180 S N -1.318 114.464 115.700 0.137 0.000 2.535 180 S HA 0.024 4.494 4.470 -0.000 0.000 0.214 180 S C 1.698 176.301 174.600 0.005 0.000 0.980 180 S CA 0.899 59.114 58.200 0.025 0.000 0.907 180 S CB -0.407 62.838 63.200 0.076 0.000 0.790 180 S HN 1.075 nan 8.310 nan 0.000 0.510 181 W N 2.146 123.472 121.300 0.043 0.000 2.358 181 W HA 0.070 4.730 4.660 -0.000 0.000 0.303 181 W C 1.115 177.652 176.519 0.031 0.000 1.208 181 W CA 0.164 57.533 57.345 0.040 0.000 1.274 181 W CB -0.811 28.679 29.460 0.050 0.000 1.138 181 W HN 0.113 nan 8.180 nan 0.000 0.515 182 L N 1.202 121.673 121.223 -1.252 0.000 2.369 182 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 182 L C 1.866 178.526 176.870 -0.350 0.000 1.119 182 L CA 1.461 55.783 54.840 -0.863 0.000 0.780 182 L CB -1.277 40.275 42.059 -0.844 0.000 0.906 182 L HN 0.401 nan 8.230 nan 0.000 0.442 183 L N -1.518 119.573 121.223 -0.221 0.000 3.086 183 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 183 L C 0.278 177.113 176.870 -0.058 0.000 1.184 183 L CA -0.170 54.594 54.840 -0.125 0.000 1.002 183 L CB 0.462 42.452 42.059 -0.114 0.000 1.383 183 L HN 0.184 nan 8.230 nan 0.000 0.582 184 Q N 0.906 120.687 119.800 -0.031 0.000 2.259 184 Q HA 0.557 4.896 4.340 -0.000 0.000 0.249 184 Q C 0.707 176.712 176.000 0.008 0.000 0.914 184 Q CA 0.571 56.378 55.803 0.008 0.000 0.904 184 Q CB 2.155 30.920 28.738 0.045 0.000 1.213 184 Q HN 0.280 nan 8.270 nan 0.000 0.428 185 G N 2.332 111.137 108.800 0.009 0.000 2.501 185 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.213 185 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.213 185 G C -0.753 174.146 174.900 -0.000 0.000 1.158 185 G CA -0.126 44.978 45.100 0.007 0.000 1.079 185 G HN 0.869 nan 8.290 nan 0.000 0.586 186 N N -0.166 118.533 118.700 -0.002 0.000 2.509 186 N HA 0.525 5.265 4.740 -0.000 0.000 0.280 186 N C 1.298 176.803 175.510 -0.007 0.000 1.306 186 N CA -0.314 52.734 53.050 -0.003 0.000 0.782 186 N CB 1.694 40.181 38.487 0.000 0.000 1.493 186 N HN 0.576 nan 8.380 nan 0.000 0.498 187 L N 0.512 121.730 121.223 -0.008 0.000 2.081 187 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 187 L C 2.527 179.392 176.870 -0.009 0.000 1.080 187 L CA 2.300 57.133 54.840 -0.011 0.000 0.754 187 L CB -0.405 41.648 42.059 -0.009 0.000 0.893 187 L HN 0.806 nan 8.230 nan 0.000 0.433 188 E N -0.038 120.160 120.200 -0.004 0.000 2.107 188 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 188 E C 2.122 178.722 176.600 0.000 0.000 0.982 188 E CA 0.967 57.366 56.400 -0.001 0.000 0.809 188 E CB -0.319 29.381 29.700 0.001 0.000 0.756 188 E HN 0.348 nan 8.360 nan 0.000 0.459 189 A N 1.814 124.635 122.820 0.002 0.000 1.848 189 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 189 A C 2.595 180.177 177.584 -0.002 0.000 1.220 189 A CA 2.344 54.384 52.037 0.005 0.000 0.645 189 A CB -1.332 17.672 19.000 0.007 0.000 0.842 189 A HN 0.199 nan 8.150 nan 0.000 0.451 190 V N 0.485 120.389 119.914 -0.016 0.000 2.250 190 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 190 V C 2.675 178.746 176.094 -0.038 0.000 1.065 190 V CA 2.770 65.046 62.300 -0.040 0.000 1.039 190 V CB -1.054 30.739 31.823 -0.050 0.000 0.647 190 V HN 0.705 nan 8.190 nan 0.000 0.446 191 R N 0.236 120.722 120.500 -0.024 0.000 2.113 191 R HA -0.277 4.063 4.340 -0.000 0.000 0.244 191 R C 2.284 178.580 176.300 -0.007 0.000 1.142 191 R CA 2.155 58.245 56.100 -0.016 0.000 0.953 191 R CB -0.561 29.734 30.300 -0.008 0.000 0.860 191 R HN 0.522 nan 8.270 nan 0.000 0.438 192 A N 1.127 123.948 122.820 0.002 0.000 1.845 192 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 192 A C 2.031 179.632 177.584 0.028 0.000 1.195 192 A CA 1.929 53.975 52.037 0.016 0.000 0.616 192 A CB -0.484 18.529 19.000 0.021 0.000 0.832 192 A HN 0.429 nan 8.150 nan 0.000 0.443 193 K N -0.451 119.965 120.400 0.027 0.000 2.074 193 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 193 K C 1.852 178.464 176.600 0.020 0.000 1.048 193 K CA 1.573 57.889 56.287 0.049 0.000 0.926 193 K CB -0.525 31.985 32.500 0.017 0.000 0.713 193 K HN 0.302 nan 8.250 nan 0.000 0.444 194 V N 1.387 121.281 119.914 -0.033 0.000 2.295 194 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 194 V C 2.485 178.583 176.094 0.008 0.000 1.049 194 V CA 1.747 64.022 62.300 -0.041 0.000 1.024 194 V CB -0.509 31.280 31.823 -0.056 0.000 0.648 194 V HN 0.331 nan 8.190 nan 0.000 0.447 195 R N 0.183 120.691 120.500 0.013 0.000 2.073 195 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 195 R C 2.338 178.663 176.300 0.041 0.000 1.134 195 R CA 1.764 57.878 56.100 0.023 0.000 0.952 195 R CB -0.525 29.786 30.300 0.018 0.000 0.850 195 R HN 0.468 nan 8.270 nan 0.000 0.433 196 A N 1.014 123.867 122.820 0.054 0.000 1.849 196 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 196 A C 2.438 180.086 177.584 0.106 0.000 1.202 196 A CA 2.236 54.318 52.037 0.075 0.000 0.629 196 A CB -1.232 17.821 19.000 0.088 0.000 0.834 196 A HN 0.581 nan 8.150 nan 0.000 0.447 197 A N -1.194 121.720 122.820 0.157 0.000 1.940 197 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 197 A C 2.118 179.784 177.584 0.137 0.000 1.176 197 A CA 2.248 54.412 52.037 0.213 0.000 0.631 197 A CB -0.425 18.790 19.000 0.358 0.000 0.814 197 A HN 0.346 nan 8.150 nan 0.000 0.446 198 K N 0.035 120.488 120.400 0.089 0.000 2.097 198 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 198 K C 2.030 178.667 176.600 0.062 0.000 1.049 198 K CA 1.539 57.864 56.287 0.064 0.000 0.933 198 K CB -0.643 31.880 32.500 0.039 0.000 0.717 198 K HN 0.430 nan 8.250 nan 0.000 0.442 199 A N 0.167 123.024 122.820 0.060 0.000 1.935 199 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 199 A C 2.248 179.866 177.584 0.056 0.000 1.178 199 A CA 0.563 52.630 52.037 0.050 0.000 0.640 199 A CB -0.319 18.706 19.000 0.042 0.000 0.825 199 A HN 0.240 nan 8.150 nan 0.000 0.447 200 L N -0.380 120.885 121.223 0.070 0.000 2.275 200 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 200 L C 0.284 177.199 176.870 0.077 0.000 1.119 200 L CA 0.255 55.134 54.840 0.065 0.000 0.790 200 L CB -0.353 41.746 42.059 0.066 0.000 0.919 200 L HN 0.264 nan 8.230 nan 0.000 0.443 201 L N -0.017 121.260 121.223 0.090 0.000 2.334 201 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 201 L C 0.954 177.866 176.870 0.069 0.000 1.075 201 L CA -0.071 54.824 54.840 0.091 0.000 0.804 201 L CB 0.937 43.059 42.059 0.104 0.000 1.174 201 L HN 0.234 nan 8.230 nan 0.000 0.438 202 S N 1.294 117.033 115.700 0.066 0.000 3.442 202 S HA 0.002 4.472 4.470 -0.000 0.000 0.444 202 S C -1.327 173.299 174.600 0.043 0.000 0.738 202 S CA 0.317 58.548 58.200 0.050 0.000 1.342 202 S CB -2.293 60.933 63.200 0.043 0.000 1.270 202 S HN 0.627 nan 8.310 nan 0.000 0.695 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.120 63.100 0.033 0.000 0.800 203 P CB 0.000 31.721 31.700 0.034 0.000 0.726