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 2yw3_1_A DATA FIRST_RESID 7 DATA SEQUENCE LAVLAESRLL PLLTVRGGED LLGLARVLEE EGVGALEITL RTEKGLEALK DATA SEQUENCE ALRKSGLLLG AGTVRSPKEA EAALEAGAAF LVSPGLLEEV AALAQARGVP DATA SEQUENCE YLPGVLTPTE VERALALGLS ALKFFPAEPF QGVRVLRAYA EVFPEVRFLP DATA SEQUENCE TGGIKEEHLP HYAALPNLLA VGGSWLLQGN LEAVRAKVRA AKALL 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.805 176.870 -0.108 0.000 1.165 7 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 7 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 8 A N -0.133 122.645 122.820 -0.070 0.000 1.940 8 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 8 A C 2.249 179.805 177.584 -0.047 0.000 1.176 8 A CA 2.251 54.259 52.037 -0.047 0.000 0.631 8 A CB -0.546 18.436 19.000 -0.031 0.000 0.814 8 A HN 1.148 nan 8.150 nan 0.000 0.446 9 V N -0.011 119.871 119.914 -0.054 0.000 2.287 9 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 9 V C 2.577 178.638 176.094 -0.055 0.000 1.053 9 V CA 2.072 64.346 62.300 -0.044 0.000 1.027 9 V CB -0.703 31.099 31.823 -0.035 0.000 0.646 9 V HN 0.589 nan 8.190 nan 0.000 0.447 10 L N -0.181 120.982 121.223 -0.101 0.000 2.046 10 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 10 L C 2.702 179.540 176.870 -0.053 0.000 1.077 10 L CA 1.638 56.419 54.840 -0.099 0.000 0.747 10 L CB -0.742 41.206 42.059 -0.184 0.000 0.896 10 L HN 0.370 nan 8.230 nan 0.000 0.432 11 A N -0.075 122.715 122.820 -0.051 0.000 1.933 11 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 11 A C 2.161 179.740 177.584 -0.008 0.000 1.175 11 A CA 1.916 53.939 52.037 -0.023 0.000 0.628 11 A CB -0.428 18.557 19.000 -0.025 0.000 0.814 11 A HN 0.453 nan 8.150 nan 0.000 0.444 12 E N 0.406 120.598 120.200 -0.013 0.000 2.047 12 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 12 E C 2.019 178.620 176.600 0.002 0.000 0.987 12 E CA 1.928 58.325 56.400 -0.004 0.000 0.799 12 E CB -0.480 29.215 29.700 -0.007 0.000 0.752 12 E HN 0.417 nan 8.360 nan 0.000 0.449 13 S N 0.001 115.700 115.700 -0.002 0.000 2.387 13 S HA -0.012 4.458 4.470 -0.000 0.000 0.226 13 S C 0.893 175.502 174.600 0.015 0.000 1.026 13 S CA 0.836 59.038 58.200 0.003 0.000 0.972 13 S CB -0.175 63.024 63.200 -0.002 0.000 0.814 13 S HN 0.257 nan 8.310 nan 0.000 0.477 14 R N -0.904 119.607 120.500 0.018 0.000 3.995 14 R HA -0.173 4.166 4.340 -0.000 0.000 0.445 14 R C -0.553 175.780 176.300 0.054 0.000 0.997 14 R CA 0.976 57.099 56.100 0.038 0.000 1.513 14 R CB -1.886 28.443 30.300 0.049 0.000 2.145 14 R HN 0.384 nan 8.270 nan 0.000 0.533 15 L N 0.544 121.791 121.223 0.040 0.000 2.381 15 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 15 L C -0.538 176.344 176.870 0.020 0.000 0.997 15 L CA -1.023 53.842 54.840 0.041 0.000 0.818 15 L CB 1.974 44.036 42.059 0.004 0.000 1.310 15 L HN -0.129 nan 8.230 nan 0.000 0.416 16 L N 4.982 126.224 121.223 0.032 0.000 2.454 16 L HA 0.555 4.895 4.340 -0.000 0.000 0.258 16 L C -2.523 174.352 176.870 0.008 0.000 1.025 16 L CA -1.608 53.260 54.840 0.045 0.000 0.901 16 L CB 1.134 43.251 42.059 0.097 0.000 1.210 16 L HN 0.198 nan 8.230 nan 0.000 0.457 17 P HA 0.176 nan 4.420 nan 0.000 0.269 17 P C -1.208 176.070 177.300 -0.036 0.000 1.209 17 P CA -0.190 62.842 63.100 -0.113 0.000 0.776 17 P CB 0.760 32.379 31.700 -0.137 0.000 0.876 18 L N 4.270 125.474 121.223 -0.031 0.000 2.319 18 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 18 L C -1.398 175.466 176.870 -0.010 0.000 1.005 18 L CA -0.738 54.103 54.840 0.002 0.000 0.828 18 L CB 1.129 43.215 42.059 0.045 0.000 1.227 18 L HN 0.134 nan 8.230 nan 0.000 0.415 19 L N 4.665 125.877 121.223 -0.018 0.000 2.319 19 L HA 0.613 4.952 4.340 -0.000 0.000 0.281 19 L C -0.452 176.409 176.870 -0.015 0.000 1.005 19 L CA 0.209 55.037 54.840 -0.019 0.000 0.828 19 L CB 1.706 43.748 42.059 -0.028 0.000 1.227 19 L HN 0.657 nan 8.230 nan 0.000 0.415 20 T N 4.783 119.334 114.554 -0.005 0.000 2.733 20 T HA 0.446 4.795 4.350 -0.000 0.000 0.294 20 T C -0.217 174.480 174.700 -0.005 0.000 0.956 20 T CA -0.299 61.798 62.100 -0.003 0.000 0.987 20 T CB 0.931 69.805 68.868 0.009 0.000 0.920 20 T HN 0.341 nan 8.240 nan 0.000 0.470 21 V N 5.681 125.589 119.914 -0.011 0.000 2.461 21 V HA 0.298 4.417 4.120 -0.000 0.000 0.275 21 V C 1.103 177.193 176.094 -0.006 0.000 1.047 21 V CA -0.260 62.033 62.300 -0.011 0.000 0.955 21 V CB 0.962 32.775 31.823 -0.016 0.000 0.988 21 V HN 0.838 nan 8.190 nan 0.000 0.471 22 R N 2.955 123.452 120.500 -0.004 0.000 2.476 22 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 22 R C 0.715 177.014 176.300 -0.002 0.000 0.941 22 R CA 0.338 56.438 56.100 -0.001 0.000 1.088 22 R CB 1.095 31.397 30.300 0.003 0.000 1.216 22 R HN 0.931 nan 8.270 nan 0.000 0.533 23 G N -0.142 108.656 108.800 -0.004 0.000 3.067 23 G HA2 0.202 4.161 3.960 -0.000 0.000 0.686 23 G HA3 0.202 4.161 3.960 -0.000 0.000 0.686 23 G C 0.419 175.316 174.900 -0.004 0.000 1.119 23 G CA -0.347 44.750 45.100 -0.005 0.000 0.790 23 G HN 0.409 nan 8.290 nan 0.000 0.605 24 G N 0.654 109.451 108.800 -0.005 0.000 2.213 24 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.226 24 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.226 24 G C 0.282 175.179 174.900 -0.006 0.000 0.992 24 G CA 0.888 45.985 45.100 -0.004 0.000 0.632 24 G HN 1.403 nan 8.290 nan 0.000 0.511 25 E N 1.193 121.389 120.200 -0.007 0.000 2.413 25 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 25 E C 0.051 176.645 176.600 -0.010 0.000 1.015 25 E CA 0.057 56.452 56.400 -0.009 0.000 0.916 25 E CB 0.704 30.397 29.700 -0.012 0.000 0.947 25 E HN 0.221 nan 8.360 nan 0.000 0.440 26 D N 3.581 123.975 120.400 -0.010 0.000 2.551 26 D HA 0.026 4.665 4.640 -0.000 0.000 0.223 26 D C 0.473 176.765 176.300 -0.013 0.000 1.144 26 D CA 0.121 54.115 54.000 -0.010 0.000 1.025 26 D CB -0.141 40.654 40.800 -0.010 0.000 1.085 26 D HN 0.441 nan 8.370 nan 0.000 0.506 27 L N 1.703 122.919 121.223 -0.013 0.000 2.042 27 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 27 L C 2.275 179.136 176.870 -0.014 0.000 1.076 27 L CA 0.899 55.730 54.840 -0.015 0.000 0.749 27 L CB -0.301 41.749 42.059 -0.015 0.000 0.893 27 L HN 0.394 nan 8.230 nan 0.000 0.432 28 L N -0.657 120.559 121.223 -0.011 0.000 2.156 28 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 28 L C 2.679 179.543 176.870 -0.010 0.000 1.095 28 L CA 0.921 55.755 54.840 -0.010 0.000 0.770 28 L CB -1.013 41.041 42.059 -0.008 0.000 0.914 28 L HN 0.291 nan 8.230 nan 0.000 0.439 29 G N 0.514 109.308 108.800 -0.010 0.000 2.421 29 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 29 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 29 G C 1.559 176.451 174.900 -0.014 0.000 1.171 29 G CA 0.666 45.760 45.100 -0.011 0.000 0.775 29 G HN 0.192 nan 8.290 nan 0.000 0.543 30 L N 1.585 122.798 121.223 -0.016 0.000 1.990 30 L HA 0.004 4.344 4.340 -0.000 0.000 0.213 30 L C 3.110 179.968 176.870 -0.020 0.000 1.072 30 L CA 2.413 57.240 54.840 -0.021 0.000 0.755 30 L CB -0.891 41.153 42.059 -0.025 0.000 0.889 30 L HN 0.256 nan 8.230 nan 0.000 0.432 31 A N -0.414 122.396 122.820 -0.015 0.000 1.892 31 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 31 A C 2.554 180.132 177.584 -0.009 0.000 1.188 31 A CA 2.161 54.192 52.037 -0.011 0.000 0.631 31 A CB -0.764 18.231 19.000 -0.008 0.000 0.822 31 A HN 0.565 nan 8.150 nan 0.000 0.447 32 R N -0.488 120.007 120.500 -0.009 0.000 2.080 32 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 32 R C 2.007 178.301 176.300 -0.009 0.000 1.137 32 R CA 1.981 58.076 56.100 -0.008 0.000 0.943 32 R CB -0.532 29.763 30.300 -0.007 0.000 0.846 32 R HN 0.298 nan 8.270 nan 0.000 0.431 33 V N 1.605 121.511 119.914 -0.013 0.000 2.287 33 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 33 V C 2.474 178.558 176.094 -0.018 0.000 1.053 33 V CA 1.912 64.202 62.300 -0.016 0.000 1.027 33 V CB -0.473 31.338 31.823 -0.020 0.000 0.646 33 V HN 0.355 nan 8.190 nan 0.000 0.447 34 L N -0.415 120.795 121.223 -0.022 0.000 2.012 34 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 34 L C 2.604 179.466 176.870 -0.014 0.000 1.073 34 L CA 1.940 56.766 54.840 -0.024 0.000 0.748 34 L CB -0.674 41.370 42.059 -0.025 0.000 0.891 34 L HN 0.384 nan 8.230 nan 0.000 0.431 35 E N -0.044 120.151 120.200 -0.009 0.000 2.085 35 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 35 E C 2.104 178.701 176.600 -0.004 0.000 0.994 35 E CA 1.305 57.703 56.400 -0.004 0.000 0.801 35 E CB -0.042 29.657 29.700 -0.002 0.000 0.743 35 E HN 0.475 nan 8.360 nan 0.000 0.453 36 E N 0.411 120.607 120.200 -0.006 0.000 2.153 36 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 36 E C 1.358 177.955 176.600 -0.004 0.000 0.988 36 E CA 0.766 57.163 56.400 -0.004 0.000 0.811 36 E CB 0.147 29.844 29.700 -0.005 0.000 0.746 36 E HN 0.164 nan 8.360 nan 0.000 0.466 37 E N -0.566 119.630 120.200 -0.007 0.000 2.465 37 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 37 E C 0.716 177.314 176.600 -0.004 0.000 1.053 37 E CA 0.463 56.859 56.400 -0.007 0.000 0.869 37 E CB 0.810 30.502 29.700 -0.013 0.000 0.977 37 E HN 0.334 nan 8.360 nan 0.000 0.483 38 G N 1.037 109.835 108.800 -0.003 0.000 2.182 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 38 G C 0.082 174.981 174.900 -0.002 0.000 1.042 38 G CA 0.297 45.397 45.100 -0.000 0.000 0.775 38 G HN 0.149 nan 8.290 nan 0.000 0.501 39 V N 0.136 120.047 119.914 -0.006 0.000 2.350 39 V HA 0.672 4.792 4.120 -0.000 0.000 0.285 39 V C 1.201 177.295 176.094 -0.000 0.000 1.014 39 V CA 0.345 62.641 62.300 -0.007 0.000 0.831 39 V CB 1.364 33.174 31.823 -0.021 0.000 1.000 39 V HN 0.630 nan 8.190 nan 0.000 0.433 40 G N 3.215 112.019 108.800 0.006 0.000 3.233 40 G HA2 0.570 4.529 3.960 -0.000 0.000 0.234 40 G HA3 0.570 4.529 3.960 -0.000 0.000 0.234 40 G C 0.307 175.227 174.900 0.035 0.000 1.137 40 G CA 0.685 45.794 45.100 0.014 0.000 0.763 40 G HN 0.877 nan 8.290 nan 0.000 0.549 41 A N -0.230 122.617 122.820 0.045 0.000 2.498 41 A HA 0.824 5.144 4.320 -0.000 0.000 0.298 41 A C -1.897 175.743 177.584 0.092 0.000 1.075 41 A CA -0.639 51.459 52.037 0.101 0.000 0.714 41 A CB 2.310 21.382 19.000 0.119 0.000 1.299 41 A HN 0.582 nan 8.150 nan 0.000 0.407 42 L N 0.359 121.654 121.223 0.119 0.000 2.493 42 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 42 L C -0.623 176.270 176.870 0.040 0.000 0.954 42 L CA -0.066 54.807 54.840 0.056 0.000 0.844 42 L CB 2.083 44.148 42.059 0.010 0.000 1.302 42 L HN 0.833 nan 8.230 nan 0.000 0.405 43 E N 5.253 125.468 120.200 0.024 0.000 2.134 43 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 43 E C -1.161 175.401 176.600 -0.065 0.000 0.959 43 E CA -0.676 55.694 56.400 -0.049 0.000 0.783 43 E CB 0.935 30.640 29.700 0.008 0.000 1.095 43 E HN 0.554 nan 8.360 nan 0.000 0.399 44 I N 4.452 124.960 120.570 -0.103 0.000 2.315 44 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 44 I C 0.400 176.468 176.117 -0.081 0.000 1.006 44 I CA -0.450 60.803 61.300 -0.079 0.000 1.265 44 I CB 1.075 39.028 38.000 -0.078 0.000 1.387 44 I HN 0.526 nan 8.210 nan 0.000 0.475 45 T N 7.253 121.773 114.554 -0.057 0.000 2.918 45 T HA 0.312 4.662 4.350 -0.000 0.000 0.302 45 T C 0.956 175.626 174.700 -0.049 0.000 1.045 45 T CA -0.211 61.857 62.100 -0.054 0.000 1.114 45 T CB 0.911 69.759 68.868 -0.034 0.000 0.965 45 T HN 0.353 nan 8.240 nan 0.000 0.540 46 L N 3.299 124.492 121.223 -0.050 0.000 3.048 46 L HA 0.319 4.659 4.340 -0.000 0.000 0.234 46 L C 1.771 178.623 176.870 -0.029 0.000 1.318 46 L CA -0.106 54.709 54.840 -0.042 0.000 1.109 46 L CB -0.160 41.871 42.059 -0.047 0.000 1.480 46 L HN 0.562 nan 8.230 nan 0.000 0.495 47 R N -0.595 119.892 120.500 -0.022 0.000 2.240 47 R HA 0.045 4.384 4.340 -0.000 0.000 0.203 47 R C 0.902 177.197 176.300 -0.008 0.000 1.011 47 R CA 0.548 56.641 56.100 -0.010 0.000 1.007 47 R CB 0.417 30.716 30.300 -0.002 0.000 0.911 47 R HN 0.352 nan 8.270 nan 0.000 0.468 48 T N -1.625 112.922 114.554 -0.012 0.000 2.841 48 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 48 T C 0.597 175.288 174.700 -0.015 0.000 1.166 48 T CA -0.805 61.289 62.100 -0.010 0.000 1.007 48 T CB 1.843 70.707 68.868 -0.007 0.000 1.253 48 T HN 0.253 nan 8.240 nan 0.000 0.511 49 E N 0.939 121.131 120.200 -0.013 0.000 2.338 49 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 49 E C 1.473 178.063 176.600 -0.017 0.000 1.007 49 E CA 0.901 57.291 56.400 -0.016 0.000 0.849 49 E CB -0.145 29.547 29.700 -0.013 0.000 0.774 49 E HN 0.617 nan 8.360 nan 0.000 0.506 50 K N 0.895 121.285 120.400 -0.015 0.000 2.147 50 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 50 K C 2.223 178.810 176.600 -0.021 0.000 1.049 50 K CA 1.226 57.504 56.287 -0.016 0.000 0.936 50 K CB -0.383 32.109 32.500 -0.013 0.000 0.722 50 K HN 0.333 nan 8.250 nan 0.000 0.446 51 G N 1.379 110.164 108.800 -0.025 0.000 2.476 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 51 G C 1.433 176.310 174.900 -0.038 0.000 1.164 51 G CA 0.823 45.903 45.100 -0.034 0.000 0.768 51 G HN 0.128 nan 8.290 nan 0.000 0.560 52 L N 0.212 121.414 121.223 -0.035 0.000 2.046 52 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 52 L C 2.975 179.827 176.870 -0.031 0.000 1.077 52 L CA 1.038 55.856 54.840 -0.036 0.000 0.747 52 L CB -0.330 41.710 42.059 -0.032 0.000 0.896 52 L HN 0.143 nan 8.230 nan 0.000 0.432 53 E N 0.310 120.495 120.200 -0.025 0.000 2.110 53 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 53 E C 2.271 178.857 176.600 -0.023 0.000 0.988 53 E CA 1.395 57.782 56.400 -0.021 0.000 0.804 53 E CB -0.313 29.377 29.700 -0.017 0.000 0.745 53 E HN 0.485 nan 8.360 nan 0.000 0.458 54 A N 1.215 124.019 122.820 -0.025 0.000 1.898 54 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 54 A C 2.413 179.979 177.584 -0.031 0.000 1.181 54 A CA 0.880 52.901 52.037 -0.026 0.000 0.620 54 A CB -0.702 18.281 19.000 -0.028 0.000 0.819 54 A HN 0.172 nan 8.150 nan 0.000 0.442 55 L N -0.587 120.613 121.223 -0.039 0.000 2.013 55 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 55 L C 2.641 179.492 176.870 -0.032 0.000 1.073 55 L CA 2.025 56.839 54.840 -0.043 0.000 0.753 55 L CB -0.457 41.569 42.059 -0.055 0.000 0.890 55 L HN 0.378 nan 8.230 nan 0.000 0.432 56 K N -0.217 120.167 120.400 -0.028 0.000 2.026 56 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 56 K C 2.192 178.782 176.600 -0.018 0.000 1.048 56 K CA 1.451 57.725 56.287 -0.022 0.000 0.929 56 K CB -0.330 32.158 32.500 -0.020 0.000 0.713 56 K HN 0.303 nan 8.250 nan 0.000 0.439 57 A N 0.919 123.728 122.820 -0.018 0.000 1.972 57 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 57 A C 1.928 179.504 177.584 -0.014 0.000 1.169 57 A CA 1.309 53.337 52.037 -0.015 0.000 0.635 57 A CB -0.404 18.587 19.000 -0.015 0.000 0.810 57 A HN 0.197 nan 8.150 nan 0.000 0.446 58 L N -1.564 119.649 121.223 -0.017 0.000 2.567 58 L HA 0.110 4.449 4.340 -0.000 0.000 0.225 58 L C 2.334 179.198 176.870 -0.011 0.000 1.119 58 L CA 0.058 54.889 54.840 -0.014 0.000 0.871 58 L CB -0.225 41.823 42.059 -0.018 0.000 1.036 58 L HN 0.405 nan 8.230 nan 0.000 0.459 59 R N 0.983 121.475 120.500 -0.013 0.000 2.140 59 R HA -0.191 4.149 4.340 -0.000 0.000 0.250 59 R C 1.147 177.444 176.300 -0.004 0.000 1.150 59 R CA 1.439 57.533 56.100 -0.010 0.000 0.966 59 R CB 0.139 30.433 30.300 -0.011 0.000 0.869 59 R HN 0.162 nan 8.270 nan 0.000 0.445 60 K N -0.029 120.368 120.400 -0.004 0.000 2.437 60 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 60 K C 1.291 177.891 176.600 -0.000 0.000 1.026 60 K CA 0.462 56.749 56.287 -0.001 0.000 1.153 60 K CB 1.152 33.651 32.500 -0.002 0.000 0.863 60 K HN 0.241 nan 8.250 nan 0.000 0.502 61 S N -0.654 115.046 115.700 -0.000 0.000 2.527 61 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 61 S C 1.500 176.102 174.600 0.003 0.000 0.985 61 S CA 0.778 58.978 58.200 -0.000 0.000 0.921 61 S CB 0.027 63.225 63.200 -0.002 0.000 0.772 61 S HN 0.413 nan 8.310 nan 0.000 0.529 62 G N 0.552 109.356 108.800 0.007 0.000 2.213 62 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.226 62 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.226 62 G C -0.059 174.851 174.900 0.017 0.000 0.992 62 G CA 0.026 45.133 45.100 0.010 0.000 0.632 62 G HN 0.496 nan 8.290 nan 0.000 0.511 63 L N 0.782 122.017 121.223 0.020 0.000 2.395 63 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 63 L C 0.827 177.729 176.870 0.054 0.000 1.133 63 L CA -0.981 53.878 54.840 0.033 0.000 0.812 63 L CB 1.171 43.245 42.059 0.026 0.000 1.125 63 L HN 0.200 nan 8.230 nan 0.000 0.452 64 L N 4.258 125.533 121.223 0.087 0.000 2.385 64 L HA 0.259 4.599 4.340 -0.000 0.000 0.281 64 L C -0.514 176.488 176.870 0.220 0.000 1.106 64 L CA 0.471 55.404 54.840 0.156 0.000 0.856 64 L CB 0.040 42.195 42.059 0.160 0.000 1.186 64 L HN 0.358 nan 8.230 nan 0.000 0.453 65 L N 5.466 126.760 121.223 0.119 0.000 2.289 65 L HA 0.597 4.937 4.340 -0.000 0.000 0.285 65 L C 0.741 177.414 176.870 -0.329 0.000 1.049 65 L CA -0.404 54.418 54.840 -0.030 0.000 0.804 65 L CB 1.249 43.273 42.059 -0.059 0.000 1.195 65 L HN 0.749 nan 8.230 nan 0.000 0.428 66 G N 1.851 110.250 108.800 -0.668 0.000 2.420 66 G HA2 0.674 4.634 3.960 -0.000 0.000 0.331 66 G HA3 0.674 4.634 3.960 -0.000 0.000 0.331 66 G C -1.024 173.507 174.900 -0.614 0.000 1.168 66 G CA -0.474 43.761 45.100 -1.442 0.000 0.936 66 G HN 0.704 nan 8.290 nan 0.000 0.479 67 A N 0.735 123.267 122.820 -0.480 0.000 2.288 67 A HA 0.855 5.175 4.320 -0.000 0.000 0.320 67 A C 0.559 178.030 177.584 -0.187 0.000 1.217 67 A CA 0.018 51.907 52.037 -0.247 0.000 0.840 67 A CB 1.086 19.984 19.000 -0.170 0.000 1.179 67 A HN 1.253 nan 8.150 nan 0.000 0.504 68 G N 0.013 108.732 108.800 -0.136 0.000 2.509 68 G HA2 0.523 4.482 3.960 -0.000 0.000 0.328 68 G HA3 0.523 4.482 3.960 -0.000 0.000 0.328 68 G C 0.242 175.090 174.900 -0.086 0.000 1.194 68 G CA 0.110 45.149 45.100 -0.102 0.000 0.967 68 G HN 1.466 nan 8.290 nan 0.000 0.488 69 T N -1.672 112.823 114.554 -0.099 0.000 4.146 69 T HA -0.225 4.125 4.350 -0.000 0.000 0.336 69 T C 0.584 175.254 174.700 -0.050 0.000 0.762 69 T CA 0.563 62.612 62.100 -0.085 0.000 1.914 69 T CB -2.057 66.769 68.868 -0.070 0.000 1.897 69 T HN 0.695 nan 8.240 nan 0.000 0.862 70 V N 1.588 121.479 119.914 -0.037 0.000 2.540 70 V HA 0.099 4.218 4.120 -0.000 0.000 0.297 70 V C 1.557 177.640 176.094 -0.017 0.000 1.024 70 V CA 0.362 62.644 62.300 -0.029 0.000 1.105 70 V CB 0.917 32.726 31.823 -0.024 0.000 0.938 70 V HN 0.402 nan 8.190 nan 0.000 0.482 71 R N 2.415 122.900 120.500 -0.025 0.000 2.419 71 R HA 0.248 4.587 4.340 -0.000 0.000 0.235 71 R C 0.419 176.707 176.300 -0.021 0.000 0.899 71 R CA 0.494 56.586 56.100 -0.014 0.000 1.048 71 R CB 0.676 30.970 30.300 -0.011 0.000 1.182 71 R HN 0.822 nan 8.270 nan 0.000 0.544 72 S N -1.342 114.334 115.700 -0.040 0.000 2.567 72 S HA 0.397 4.867 4.470 -0.000 0.000 0.270 72 S C -2.682 171.875 174.600 -0.073 0.000 1.152 72 S CA -1.057 57.114 58.200 -0.048 0.000 0.835 72 S CB 2.607 65.786 63.200 -0.035 0.000 1.115 72 S HN -0.290 nan 8.310 nan 0.000 0.459 73 P HA 0.003 nan 4.420 nan 0.000 0.217 73 P C 1.307 178.565 177.300 -0.069 0.000 1.150 73 P CA 1.126 64.172 63.100 -0.089 0.000 0.832 73 P CB 0.079 31.733 31.700 -0.077 0.000 0.787 74 K N 0.166 120.535 120.400 -0.052 0.000 2.026 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 74 K C 2.223 178.796 176.600 -0.045 0.000 1.048 74 K CA 1.417 57.679 56.287 -0.042 0.000 0.929 74 K CB -0.290 32.190 32.500 -0.033 0.000 0.713 74 K HN 0.019 nan 8.250 nan 0.000 0.439 75 E N -0.266 119.906 120.200 -0.046 0.000 2.077 75 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 75 E C 1.796 178.361 176.600 -0.058 0.000 0.989 75 E CA 0.985 57.357 56.400 -0.047 0.000 0.800 75 E CB -0.096 29.579 29.700 -0.042 0.000 0.746 75 E HN 0.427 nan 8.360 nan 0.000 0.452 76 A N 1.251 124.027 122.820 -0.073 0.000 1.865 76 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 76 A C 2.046 179.587 177.584 -0.071 0.000 1.191 76 A CA 2.013 53.999 52.037 -0.086 0.000 0.623 76 A CB -0.692 18.232 19.000 -0.127 0.000 0.826 76 A HN 0.306 nan 8.150 nan 0.000 0.444 77 E N 0.275 120.437 120.200 -0.063 0.000 2.118 77 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 77 E C 1.947 178.521 176.600 -0.043 0.000 0.992 77 E CA 1.696 58.066 56.400 -0.050 0.000 0.804 77 E CB -0.504 29.170 29.700 -0.044 0.000 0.741 77 E HN 0.480 nan 8.360 nan 0.000 0.458 78 A N 0.695 123.490 122.820 -0.043 0.000 1.902 78 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 78 A C 2.447 180.006 177.584 -0.043 0.000 1.181 78 A CA 2.017 54.031 52.037 -0.038 0.000 0.623 78 A CB -0.990 17.989 19.000 -0.036 0.000 0.818 78 A HN 0.397 nan 8.150 nan 0.000 0.443 79 A N -0.229 122.560 122.820 -0.052 0.000 1.902 79 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 79 A C 2.162 179.711 177.584 -0.059 0.000 1.181 79 A CA 1.440 53.440 52.037 -0.062 0.000 0.623 79 A CB -0.579 18.374 19.000 -0.078 0.000 0.818 79 A HN 0.469 nan 8.150 nan 0.000 0.443 80 L N -0.724 120.468 121.223 -0.052 0.000 2.046 80 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 80 L C 2.528 179.379 176.870 -0.032 0.000 1.077 80 L CA 1.630 56.446 54.840 -0.040 0.000 0.747 80 L CB -0.607 41.432 42.059 -0.033 0.000 0.896 80 L HN 0.478 nan 8.230 nan 0.000 0.432 81 E N 0.051 120.232 120.200 -0.031 0.000 2.204 81 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 81 E C 2.148 178.733 176.600 -0.025 0.000 0.989 81 E CA 0.928 57.313 56.400 -0.025 0.000 0.824 81 E CB -0.070 29.616 29.700 -0.024 0.000 0.756 81 E HN 0.485 nan 8.360 nan 0.000 0.477 82 A N 0.081 122.882 122.820 -0.031 0.000 2.119 82 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 82 A C 1.806 179.370 177.584 -0.032 0.000 1.152 82 A CA 1.158 53.176 52.037 -0.032 0.000 0.708 82 A CB 0.104 19.081 19.000 -0.038 0.000 0.805 82 A HN 0.362 nan 8.150 nan 0.000 0.460 83 G N -2.693 106.087 108.800 -0.034 0.000 2.425 83 G HA2 0.261 4.221 3.960 -0.000 0.000 0.177 83 G HA3 0.261 4.221 3.960 -0.000 0.000 0.177 83 G C 0.366 175.242 174.900 -0.040 0.000 0.999 83 G CA -0.008 45.073 45.100 -0.030 0.000 0.723 83 G HN 1.313 nan 8.290 nan 0.000 0.491 84 A N 0.495 123.277 122.820 -0.064 0.000 2.498 84 A HA 0.714 5.034 4.320 -0.000 0.000 0.239 84 A C 1.454 179.007 177.584 -0.051 0.000 1.068 84 A CA 1.344 53.320 52.037 -0.102 0.000 0.766 84 A CB 0.786 19.696 19.000 -0.149 0.000 1.003 84 A HN 1.668 nan 8.150 nan 0.000 0.497 85 A N 1.988 124.794 122.820 -0.022 0.000 2.288 85 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 85 A C 0.288 178.002 177.584 0.217 0.000 1.199 85 A CA 0.698 52.793 52.037 0.097 0.000 0.891 85 A CB -0.077 19.015 19.000 0.155 0.000 0.923 85 A HN 1.525 nan 8.150 nan 0.000 0.500 86 F N -2.920 117.038 119.950 0.014 0.000 2.662 86 F HA 0.778 5.305 4.527 -0.000 0.000 0.312 86 F C -1.488 174.337 175.800 0.043 0.000 1.113 86 F CA -1.511 56.508 58.000 0.032 0.000 0.951 86 F CB 0.925 39.943 39.000 0.030 0.000 1.344 86 F HN -0.168 nan 8.300 nan 0.000 0.462 87 L N 2.667 124.005 121.223 0.192 0.000 2.362 87 L HA 0.869 5.209 4.340 -0.000 0.000 0.271 87 L C -1.100 175.935 176.870 0.274 0.000 1.002 87 L CA -1.310 53.600 54.840 0.118 0.000 0.818 87 L CB 2.107 44.235 42.059 0.115 0.000 1.298 87 L HN 0.619 nan 8.230 nan 0.000 0.420 88 V N 0.941 120.944 119.914 0.147 0.000 2.686 88 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 88 V C -0.457 175.699 176.094 0.104 0.000 1.065 88 V CA -0.491 61.891 62.300 0.136 0.000 0.894 88 V CB 2.215 34.080 31.823 0.070 0.000 1.004 88 V HN 0.893 nan 8.190 nan 0.000 0.424 89 S N 4.215 119.988 115.700 0.122 0.000 2.568 89 S HA 0.666 5.136 4.470 -0.000 0.000 0.293 89 S C -2.242 172.328 174.600 -0.051 0.000 1.089 89 S CA -1.612 56.630 58.200 0.071 0.000 0.945 89 S CB 2.453 65.784 63.200 0.218 0.000 1.077 89 S HN 0.416 nan 8.310 nan 0.000 0.485 90 P HA 0.128 nan 4.420 nan 0.000 0.216 90 P C 0.750 178.085 177.300 0.058 0.000 1.150 90 P CA 1.458 64.465 63.100 -0.154 0.000 0.837 90 P CB -0.271 31.394 31.700 -0.058 0.000 0.786 91 G N -1.447 107.387 108.800 0.057 0.000 3.015 91 G HA2 0.505 4.465 3.960 -0.000 0.000 0.281 91 G HA3 0.505 4.465 3.960 -0.000 0.000 0.281 91 G C -1.632 173.306 174.900 0.062 0.000 1.386 91 G CA -0.632 44.502 45.100 0.058 0.000 0.959 91 G HN 0.105 nan 8.290 nan 0.000 0.522 92 L N 0.709 121.962 121.223 0.049 0.000 2.361 92 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 92 L C -0.839 176.101 176.870 0.117 0.000 1.113 92 L CA -0.307 54.579 54.840 0.075 0.000 0.849 92 L CB 0.347 42.425 42.059 0.030 0.000 1.155 92 L HN 0.255 nan 8.230 nan 0.000 0.452 93 L N 5.473 126.822 121.223 0.211 0.000 2.345 93 L HA 0.211 4.551 4.340 -0.000 0.000 0.274 93 L C 1.203 178.137 176.870 0.105 0.000 0.999 93 L CA -0.402 54.511 54.840 0.122 0.000 0.849 93 L CB 1.735 43.838 42.059 0.075 0.000 1.220 93 L HN 0.647 nan 8.230 nan 0.000 0.422 94 E N 1.000 121.241 120.200 0.067 0.000 2.153 94 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 94 E C 0.779 177.381 176.600 0.003 0.000 0.988 94 E CA 1.088 57.520 56.400 0.052 0.000 0.811 94 E CB 0.212 29.932 29.700 0.033 0.000 0.746 94 E HN 0.532 nan 8.360 nan 0.000 0.466 95 E N 0.890 121.075 120.200 -0.025 0.000 2.152 95 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 95 E C 2.355 178.885 176.600 -0.116 0.000 0.983 95 E CA 0.752 57.120 56.400 -0.054 0.000 0.818 95 E CB -0.110 29.563 29.700 -0.044 0.000 0.758 95 E HN 0.239 nan 8.360 nan 0.000 0.467 96 V N 1.658 121.460 119.914 -0.187 0.000 2.427 96 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 96 V C 2.425 178.207 176.094 -0.521 0.000 1.051 96 V CA 1.585 63.650 62.300 -0.393 0.000 1.048 96 V CB -0.874 30.604 31.823 -0.574 0.000 0.666 96 V HN 0.222 nan 8.190 nan 0.000 0.456 97 A N 0.254 122.863 122.820 -0.351 0.000 1.908 97 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 97 A C 2.435 179.989 177.584 -0.049 0.000 1.181 97 A CA 2.274 54.277 52.037 -0.057 0.000 0.627 97 A CB -0.755 18.357 19.000 0.187 0.000 0.818 97 A HN 0.576 nan 8.150 nan 0.000 0.445 98 A N -0.389 122.395 122.820 -0.060 0.000 1.877 98 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 98 A C 2.163 179.714 177.584 -0.055 0.000 1.186 98 A CA 1.535 53.548 52.037 -0.040 0.000 0.620 98 A CB -0.571 18.407 19.000 -0.036 0.000 0.822 98 A HN 0.546 nan 8.150 nan 0.000 0.443 99 L N -0.230 120.938 121.223 -0.092 0.000 2.017 99 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 99 L C 2.651 179.475 176.870 -0.076 0.000 1.073 99 L CA 2.548 57.336 54.840 -0.087 0.000 0.745 99 L CB -1.309 40.682 42.059 -0.114 0.000 0.894 99 L HN 0.403 nan 8.230 nan 0.000 0.432 100 A N -0.643 122.114 122.820 -0.104 0.000 1.902 100 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 100 A C 2.204 179.787 177.584 -0.000 0.000 1.181 100 A CA 1.631 53.640 52.037 -0.045 0.000 0.623 100 A CB -0.676 18.312 19.000 -0.021 0.000 0.818 100 A HN 0.630 nan 8.150 nan 0.000 0.443 101 Q N -0.317 119.484 119.800 0.002 0.000 2.119 101 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 101 Q C 2.232 178.233 176.000 0.002 0.000 0.972 101 Q CA 1.623 57.434 55.803 0.013 0.000 0.847 101 Q CB -0.354 28.393 28.738 0.015 0.000 0.903 101 Q HN 0.587 nan 8.270 nan 0.000 0.433 102 A N 0.987 123.801 122.820 -0.010 0.000 1.933 102 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 102 A C 1.920 179.499 177.584 -0.008 0.000 1.175 102 A CA 1.050 53.080 52.037 -0.011 0.000 0.628 102 A CB -0.220 18.769 19.000 -0.019 0.000 0.814 102 A HN 0.222 nan 8.150 nan 0.000 0.444 103 R N -1.189 119.305 120.500 -0.010 0.000 2.317 103 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 103 R C 1.111 177.415 176.300 0.006 0.000 0.914 103 R CA 0.695 56.792 56.100 -0.005 0.000 1.060 103 R CB -0.496 29.797 30.300 -0.012 0.000 1.015 103 R HN 0.806 nan 8.270 nan 0.000 0.498 104 G N 1.697 110.504 108.800 0.011 0.000 2.198 104 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 104 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 104 G C 0.156 175.074 174.900 0.030 0.000 1.042 104 G CA 0.505 45.616 45.100 0.018 0.000 0.791 104 G HN 0.299 nan 8.290 nan 0.000 0.502 105 V N -3.194 116.745 119.914 0.042 0.000 2.715 105 V HA 0.937 5.057 4.120 -0.000 0.000 0.310 105 V C -2.142 174.014 176.094 0.103 0.000 1.054 105 V CA -2.939 59.404 62.300 0.071 0.000 0.928 105 V CB 2.090 33.958 31.823 0.074 0.000 1.007 105 V HN 0.050 nan 8.190 nan 0.000 0.437 106 P HA 0.292 nan 4.420 nan 0.000 0.271 106 P C -1.633 175.818 177.300 0.252 0.000 1.216 106 P CA 0.246 63.431 63.100 0.141 0.000 0.776 106 P CB 0.095 31.842 31.700 0.079 0.000 0.881 107 Y N 3.413 123.748 120.300 0.059 0.000 2.338 107 Y HA 0.509 5.059 4.550 -0.000 0.000 0.333 107 Y C -1.702 174.228 175.900 0.049 0.000 0.968 107 Y CA -1.475 56.663 58.100 0.063 0.000 1.123 107 Y CB 0.905 39.382 38.460 0.028 0.000 1.165 107 Y HN 0.106 nan 8.280 nan 0.000 0.452 108 L N 9.708 130.846 121.223 -0.141 0.000 2.313 108 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 108 L C -2.359 174.228 176.870 -0.472 0.000 1.028 108 L CA -1.710 52.970 54.840 -0.267 0.000 0.871 108 L CB 1.086 43.126 42.059 -0.031 0.000 1.242 108 L HN 0.478 nan 8.230 nan 0.000 0.434 109 P HA 0.167 nan 4.420 nan 0.000 0.278 109 P C 0.163 177.356 177.300 -0.179 0.000 1.238 109 P CA -0.307 62.461 63.100 -0.554 0.000 0.794 109 P CB 1.213 32.586 31.700 -0.545 0.000 0.955 110 G N 1.611 110.374 108.800 -0.063 0.000 2.406 110 G HA2 0.471 4.431 3.960 -0.000 0.000 0.251 110 G HA3 0.471 4.431 3.960 -0.000 0.000 0.251 110 G C -0.059 174.857 174.900 0.027 0.000 1.271 110 G CA -0.287 44.834 45.100 0.035 0.000 0.859 110 G HN 0.507 nan 8.290 nan 0.000 0.540 111 V N 0.820 120.769 119.914 0.058 0.000 3.141 111 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 111 V C 0.230 176.285 176.094 -0.064 0.000 1.157 111 V CA -0.944 61.373 62.300 0.029 0.000 1.041 111 V CB 1.772 33.648 31.823 0.089 0.000 1.071 111 V HN 0.620 nan 8.190 nan 0.000 0.441 112 L N 0.325 121.485 121.223 -0.104 0.000 2.688 112 L HA 0.298 4.638 4.340 -0.000 0.000 0.216 112 L C 1.249 178.223 176.870 0.173 0.000 1.036 112 L CA 0.969 55.681 54.840 -0.213 0.000 0.906 112 L CB 0.866 42.568 42.059 -0.596 0.000 1.501 112 L HN 1.016 nan 8.230 nan 0.000 0.489 113 T N -3.089 111.514 114.554 0.081 0.000 2.927 113 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 113 T C -2.120 172.653 174.700 0.122 0.000 0.998 113 T CA -1.789 60.405 62.100 0.156 0.000 1.019 113 T CB 1.722 70.626 68.868 0.060 0.000 1.061 113 T HN -0.214 nan 8.240 nan 0.000 0.518 114 P HA -0.027 nan 4.420 nan 0.000 0.218 114 P C 1.539 178.873 177.300 0.057 0.000 1.149 114 P CA 1.012 64.173 63.100 0.102 0.000 0.817 114 P CB -0.165 31.683 31.700 0.246 0.000 0.785 115 T N -0.447 114.142 114.554 0.058 0.000 2.746 115 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 115 T C 1.581 176.272 174.700 -0.015 0.000 1.039 115 T CA 1.361 63.479 62.100 0.030 0.000 1.142 115 T CB -0.635 68.253 68.868 0.033 0.000 0.866 115 T HN 0.337 nan 8.240 nan 0.000 0.444 116 E N 0.420 120.606 120.200 -0.024 0.000 2.106 116 E HA -0.066 4.283 4.350 -0.000 0.000 0.192 116 E C 2.359 178.901 176.600 -0.097 0.000 0.984 116 E CA 0.737 57.112 56.400 -0.042 0.000 0.806 116 E CB -0.202 29.483 29.700 -0.026 0.000 0.750 116 E HN 0.234 nan 8.360 nan 0.000 0.458 117 V N 1.941 121.745 119.914 -0.184 0.000 2.332 117 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 117 V C 2.209 178.092 176.094 -0.352 0.000 1.055 117 V CA 1.733 63.806 62.300 -0.378 0.000 1.038 117 V CB -0.430 30.850 31.823 -0.904 0.000 0.651 117 V HN 0.228 nan 8.190 nan 0.000 0.450 118 E N -0.038 120.013 120.200 -0.247 0.000 2.110 118 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 118 E C 2.344 178.900 176.600 -0.073 0.000 0.988 118 E CA 1.180 57.515 56.400 -0.108 0.000 0.804 118 E CB -0.281 29.423 29.700 0.005 0.000 0.745 118 E HN 0.525 nan 8.360 nan 0.000 0.458 119 R N 0.546 121.009 120.500 -0.061 0.000 2.092 119 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 119 R C 2.238 178.512 176.300 -0.044 0.000 1.119 119 R CA 1.259 57.337 56.100 -0.036 0.000 0.970 119 R CB -0.110 30.177 30.300 -0.021 0.000 0.864 119 R HN 0.119 nan 8.270 nan 0.000 0.440 120 A N 0.903 123.677 122.820 -0.076 0.000 1.898 120 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 120 A C 2.150 179.683 177.584 -0.085 0.000 1.181 120 A CA 1.056 53.044 52.037 -0.082 0.000 0.620 120 A CB -0.508 18.417 19.000 -0.126 0.000 0.819 120 A HN 0.329 nan 8.150 nan 0.000 0.442 121 L N -0.695 120.462 121.223 -0.110 0.000 2.079 121 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 121 L C 3.014 179.857 176.870 -0.045 0.000 1.081 121 L CA 1.103 55.890 54.840 -0.088 0.000 0.752 121 L CB -0.438 41.566 42.059 -0.092 0.000 0.896 121 L HN 0.441 nan 8.230 nan 0.000 0.433 122 A N -0.410 122.391 122.820 -0.033 0.000 2.067 122 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 122 A C 2.025 179.605 177.584 -0.007 0.000 1.158 122 A CA 1.063 53.092 52.037 -0.013 0.000 0.661 122 A CB -0.506 18.489 19.000 -0.007 0.000 0.801 122 A HN 0.427 nan 8.150 nan 0.000 0.452 123 L N -1.158 120.061 121.223 -0.007 0.000 2.612 123 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 123 L C 1.529 178.403 176.870 0.007 0.000 1.140 123 L CA 0.462 55.308 54.840 0.010 0.000 0.896 123 L CB -0.198 41.879 42.059 0.030 0.000 1.065 123 L HN 0.540 nan 8.230 nan 0.000 0.447 124 G N 0.687 109.480 108.800 -0.010 0.000 2.136 124 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 124 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 124 G C 0.004 174.888 174.900 -0.027 0.000 0.989 124 G CA -0.233 44.859 45.100 -0.014 0.000 0.682 124 G HN 0.248 nan 8.290 nan 0.000 0.522 125 L N 1.189 122.383 121.223 -0.048 0.000 2.272 125 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 125 L C 1.221 178.011 176.870 -0.133 0.000 1.032 125 L CA 0.017 54.808 54.840 -0.082 0.000 0.810 125 L CB 1.875 43.876 42.059 -0.097 0.000 1.205 125 L HN 0.294 nan 8.230 nan 0.000 0.422 126 S N 0.630 116.245 115.700 -0.141 0.000 2.666 126 S HA 0.405 4.874 4.470 -0.000 0.000 0.239 126 S C 0.323 174.781 174.600 -0.236 0.000 1.031 126 S CA -0.140 57.950 58.200 -0.182 0.000 1.015 126 S CB 0.825 63.951 63.200 -0.122 0.000 0.981 126 S HN 0.542 nan 8.310 nan 0.000 0.547 127 A N 2.012 124.705 122.820 -0.211 0.000 2.285 127 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 127 A C -0.723 176.726 177.584 -0.225 0.000 1.266 127 A CA -0.607 51.299 52.037 -0.218 0.000 0.832 127 A CB 0.577 19.488 19.000 -0.148 0.000 1.163 127 A HN 0.496 nan 8.150 nan 0.000 0.499 128 L N 1.807 122.867 121.223 -0.272 0.000 2.381 128 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 128 L C 0.160 177.061 176.870 0.052 0.000 0.997 128 L CA -0.890 53.851 54.840 -0.165 0.000 0.818 128 L CB 2.258 44.185 42.059 -0.220 0.000 1.310 128 L HN 0.774 nan 8.230 nan 0.000 0.416 129 K N 1.655 122.105 120.400 0.084 0.000 2.326 129 K HA 0.230 4.549 4.320 -0.000 0.000 0.275 129 K C -1.289 175.536 176.600 0.375 0.000 1.018 129 K CA -0.166 56.244 56.287 0.204 0.000 0.962 129 K CB 0.689 33.253 32.500 0.107 0.000 0.953 129 K HN 0.426 nan 8.250 nan 0.000 0.475 130 F N 6.444 126.568 119.950 0.290 0.000 2.382 130 F HA 0.435 4.962 4.527 -0.000 0.000 0.361 130 F C -1.714 174.241 175.800 0.259 0.000 1.109 130 F CA -0.869 57.282 58.000 0.251 0.000 1.031 130 F CB 0.547 39.647 39.000 0.167 0.000 1.234 130 F HN 0.496 nan 8.300 nan 0.000 0.445 131 F N 8.742 128.468 119.950 -0.373 0.000 2.596 131 F HA 0.624 5.151 4.527 -0.000 0.000 0.311 131 F C -2.825 172.822 175.800 -0.255 0.000 1.116 131 F CA -2.336 55.546 58.000 -0.196 0.000 0.957 131 F CB 1.955 40.926 39.000 -0.048 0.000 1.250 131 F HN 0.235 nan 8.300 nan 0.000 0.444 132 P HA 0.285 nan 4.420 nan 0.000 0.287 132 P C -0.342 176.835 177.300 -0.205 0.000 1.281 132 P CA -0.041 62.513 63.100 -0.911 0.000 0.781 132 P CB 1.522 32.693 31.700 -0.881 0.000 0.903 133 A N 4.438 127.271 122.820 0.022 0.000 1.855 133 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 133 A C 2.029 179.757 177.584 0.240 0.000 1.191 133 A CA 1.282 53.511 52.037 0.321 0.000 0.613 133 A CB -0.869 18.389 19.000 0.429 0.000 0.829 133 A HN 0.444 nan 8.150 nan 0.000 0.442 134 E N -0.459 119.787 120.200 0.077 0.000 2.047 134 E HA -0.097 4.252 4.350 -0.000 0.000 0.191 134 E C -0.136 176.420 176.600 -0.073 0.000 0.987 134 E CA 1.475 57.846 56.400 -0.047 0.000 0.799 134 E CB -1.662 27.930 29.700 -0.179 0.000 0.752 134 E HN 0.436 nan 8.360 nan 0.000 0.449 135 P HA -0.111 nan 4.420 nan 0.000 0.219 135 P C 0.456 177.551 177.300 -0.343 0.000 1.146 135 P CA 0.991 63.940 63.100 -0.251 0.000 0.808 135 P CB -0.083 31.417 31.700 -0.335 0.000 0.779 136 F N -0.637 119.274 119.950 -0.065 0.000 2.837 136 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 136 F C 0.604 176.446 175.800 0.070 0.000 1.161 136 F CA -0.314 57.676 58.000 -0.015 0.000 1.353 136 F CB -0.345 38.605 39.000 -0.082 0.000 0.951 136 F HN -0.257 nan 8.300 nan 0.000 0.508 137 Q N -0.176 119.690 119.800 0.109 0.000 2.451 137 Q HA -0.215 4.125 4.340 -0.000 0.000 0.305 137 Q C 1.661 177.658 176.000 -0.005 0.000 1.345 137 Q CA 0.673 56.486 55.803 0.017 0.000 0.854 137 Q CB -1.772 26.956 28.738 -0.017 0.000 1.162 137 Q HN 0.720 nan 8.270 nan 0.000 0.440 138 G N -0.065 108.793 108.800 0.097 0.000 2.513 138 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 138 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 138 G C 1.338 176.039 174.900 -0.333 0.000 1.160 138 G CA 1.095 46.195 45.100 -0.000 0.000 0.767 138 G HN 0.371 nan 8.290 nan 0.000 0.571 139 V N 0.582 120.233 119.914 -0.439 0.000 2.295 139 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 139 V C 2.975 178.834 176.094 -0.391 0.000 1.049 139 V CA 2.311 64.273 62.300 -0.563 0.000 1.024 139 V CB -0.457 30.984 31.823 -0.637 0.000 0.648 139 V HN 0.336 nan 8.190 nan 0.000 0.447 140 R N -0.630 119.678 120.500 -0.321 0.000 2.090 140 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 140 R C 2.183 178.288 176.300 -0.324 0.000 1.110 140 R CA 1.133 57.072 56.100 -0.268 0.000 0.973 140 R CB -0.502 29.678 30.300 -0.200 0.000 0.869 140 R HN 0.394 nan 8.270 nan 0.000 0.440 141 V N 1.485 121.153 119.914 -0.409 0.000 2.295 141 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 141 V C 2.231 177.763 176.094 -0.938 0.000 1.049 141 V CA 1.691 63.594 62.300 -0.663 0.000 1.024 141 V CB -0.436 30.999 31.823 -0.646 0.000 0.648 141 V HN 0.279 nan 8.190 nan 0.000 0.447 142 L N -0.397 120.316 121.223 -0.850 0.000 2.191 142 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 142 L C 2.688 179.365 176.870 -0.321 0.000 1.103 142 L CA 1.531 55.964 54.840 -0.679 0.000 0.769 142 L CB -0.606 41.123 42.059 -0.551 0.000 0.908 142 L HN 0.276 nan 8.230 nan 0.000 0.438 143 R N 0.487 120.819 120.500 -0.279 0.000 2.081 143 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 143 R C 2.387 178.624 176.300 -0.105 0.000 1.131 143 R CA 1.422 57.430 56.100 -0.154 0.000 0.960 143 R CB -0.207 30.000 30.300 -0.156 0.000 0.856 143 R HN 0.332 nan 8.270 nan 0.000 0.436 144 A N -0.025 122.701 122.820 -0.157 0.000 1.902 144 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 144 A C 1.766 179.421 177.584 0.118 0.000 1.181 144 A CA 1.144 53.151 52.037 -0.051 0.000 0.623 144 A CB -0.699 18.249 19.000 -0.086 0.000 0.818 144 A HN 0.430 nan 8.150 nan 0.000 0.443 145 Y N -0.256 120.013 120.300 -0.051 0.000 2.373 145 Y HA 0.064 4.614 4.550 -0.000 0.000 0.293 145 Y C 2.839 178.824 175.900 0.142 0.000 1.129 145 Y CA -0.093 58.066 58.100 0.098 0.000 1.226 145 Y CB -1.232 37.288 38.460 0.099 0.000 1.000 145 Y HN 0.353 nan 8.280 nan 0.000 0.549 146 A N 0.337 123.285 122.820 0.215 0.000 1.972 146 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 146 A C 2.064 179.713 177.584 0.109 0.000 1.169 146 A CA 1.832 53.971 52.037 0.168 0.000 0.635 146 A CB -0.468 18.588 19.000 0.093 0.000 0.810 146 A HN 0.528 nan 8.150 nan 0.000 0.446 147 E N -0.327 119.908 120.200 0.060 0.000 2.086 147 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 147 E C 1.903 178.477 176.600 -0.043 0.000 0.975 147 E CA 1.341 57.745 56.400 0.007 0.000 0.813 147 E CB -0.277 29.415 29.700 -0.015 0.000 0.768 147 E HN 0.609 nan 8.360 nan 0.000 0.457 148 V N -1.916 117.927 119.914 -0.119 0.000 3.174 148 V HA 0.125 4.245 4.120 -0.000 0.000 0.254 148 V C 0.452 176.248 176.094 -0.495 0.000 1.120 148 V CA 0.481 62.570 62.300 -0.351 0.000 1.114 148 V CB -0.165 31.332 31.823 -0.543 0.000 0.756 148 V HN 0.023 nan 8.190 nan 0.000 0.467 149 F N 2.138 122.129 119.950 0.069 0.000 2.627 149 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 149 F C -1.584 174.266 175.800 0.084 0.000 1.378 149 F CA -2.813 55.223 58.000 0.060 0.000 1.134 149 F CB 0.819 39.865 39.000 0.077 0.000 1.229 149 F HN 0.076 nan 8.300 nan 0.000 0.537 150 P HA -0.176 nan 4.420 nan 0.000 0.226 150 P C 1.097 178.460 177.300 0.105 0.000 1.153 150 P CA 1.228 64.406 63.100 0.130 0.000 0.777 150 P CB 0.261 32.004 31.700 0.072 0.000 0.794 151 E N 0.299 120.557 120.200 0.098 0.000 2.502 151 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 151 E C 0.128 176.725 176.600 -0.005 0.000 1.062 151 E CA 0.199 56.624 56.400 0.043 0.000 0.867 151 E CB -0.368 29.352 29.700 0.035 0.000 0.888 151 E HN 0.057 nan 8.360 nan 0.000 0.510 152 V N 1.737 121.651 119.914 0.001 0.000 2.472 152 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 152 V C 0.217 176.186 176.094 -0.208 0.000 1.037 152 V CA -0.729 61.456 62.300 -0.193 0.000 0.908 152 V CB 1.479 33.085 31.823 -0.362 0.000 0.985 152 V HN 0.068 nan 8.190 nan 0.000 0.454 153 R N 3.092 123.412 120.500 -0.300 0.000 2.514 153 R HA 0.652 4.992 4.340 -0.000 0.000 0.301 153 R C -1.469 174.638 176.300 -0.322 0.000 0.962 153 R CA -0.351 55.648 56.100 -0.168 0.000 0.882 153 R CB 1.700 31.952 30.300 -0.080 0.000 1.143 153 R HN 0.529 nan 8.270 nan 0.000 0.452 154 F N 1.729 121.716 119.950 0.060 0.000 2.507 154 F HA 0.431 4.958 4.527 -0.000 0.000 0.327 154 F C 0.131 175.981 175.800 0.084 0.000 1.068 154 F CA -0.840 57.214 58.000 0.089 0.000 0.965 154 F CB 1.480 40.550 39.000 0.117 0.000 1.192 154 F HN 0.201 nan 8.300 nan 0.000 0.476 155 L N 5.591 126.999 121.223 0.309 0.000 2.445 155 L HA 0.420 4.760 4.340 -0.000 0.000 0.252 155 L C -2.465 174.565 176.870 0.266 0.000 1.105 155 L CA -2.093 52.872 54.840 0.208 0.000 0.943 155 L CB 0.945 43.080 42.059 0.126 0.000 1.277 155 L HN 0.258 nan 8.230 nan 0.000 0.465 156 P HA 0.163 nan 4.420 nan 0.000 0.268 156 P C -0.904 176.514 177.300 0.197 0.000 1.204 156 P CA 0.146 63.418 63.100 0.287 0.000 0.768 156 P CB 1.252 33.050 31.700 0.163 0.000 0.842 157 T N 0.878 115.607 114.554 0.291 0.000 2.956 157 T HA 0.685 5.034 4.350 -0.000 0.000 0.312 157 T C -0.410 174.522 174.700 0.388 0.000 1.151 157 T CA -0.366 61.914 62.100 0.301 0.000 1.024 157 T CB 1.819 70.862 68.868 0.292 0.000 1.140 157 T HN 0.659 nan 8.240 nan 0.000 0.473 158 G N 0.364 109.346 108.800 0.304 0.000 2.951 158 G HA2 0.446 4.406 3.960 -0.000 0.000 0.508 158 G HA3 0.446 4.406 3.960 -0.000 0.000 0.508 158 G C 0.661 175.625 174.900 0.107 0.000 1.203 158 G CA 0.138 45.376 45.100 0.231 0.000 1.209 158 G HN 1.728 nan 8.290 nan 0.000 0.552 159 G N 0.344 109.217 108.800 0.122 0.000 2.162 159 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.260 159 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.260 159 G C 0.689 175.620 174.900 0.052 0.000 0.976 159 G CA 0.555 45.699 45.100 0.073 0.000 0.655 159 G HN 1.512 nan 8.290 nan 0.000 0.533 160 I N 0.564 121.155 120.570 0.035 0.000 2.588 160 I HA 0.358 4.528 4.170 -0.000 0.000 0.283 160 I C 0.780 176.696 176.117 -0.335 0.000 1.119 160 I CA 0.465 61.694 61.300 -0.118 0.000 1.419 160 I CB 0.764 38.617 38.000 -0.245 0.000 1.394 160 I HN 0.066 nan 8.210 nan 0.000 0.562 161 K N 4.291 124.471 120.400 -0.368 0.000 2.495 161 K HA 0.309 4.629 4.320 -0.000 0.000 0.268 161 K C 0.315 176.477 176.600 -0.731 0.000 1.008 161 K CA -0.885 55.017 56.287 -0.642 0.000 0.882 161 K CB 1.737 34.101 32.500 -0.227 0.000 1.443 161 K HN 0.413 nan 8.250 nan 0.000 0.447 162 E N 1.583 121.431 120.200 -0.588 0.000 2.114 162 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 162 E C 1.463 177.901 176.600 -0.270 0.000 1.008 162 E CA 2.256 58.480 56.400 -0.293 0.000 0.810 162 E CB 0.082 29.733 29.700 -0.083 0.000 0.739 162 E HN 0.621 nan 8.360 nan 0.000 0.456 163 E N -0.036 119.946 120.200 -0.363 0.000 2.267 163 E HA -0.220 4.129 4.350 -0.000 0.000 0.197 163 E C 1.501 177.850 176.600 -0.418 0.000 0.998 163 E CA 1.330 57.487 56.400 -0.406 0.000 0.830 163 E CB -0.217 29.205 29.700 -0.464 0.000 0.751 163 E HN 0.446 nan 8.360 nan 0.000 0.491 164 H N 0.197 119.193 119.070 -0.123 0.000 2.562 164 H HA 0.180 4.736 4.556 -0.000 0.000 0.267 164 H C 2.122 177.482 175.328 0.052 0.000 0.959 164 H CA 0.447 56.480 56.048 -0.025 0.000 1.204 164 H CB 0.232 30.047 29.762 0.089 0.000 1.430 164 H HN 0.212 nan 8.280 nan 0.000 0.545 165 L N 0.872 122.131 121.223 0.060 0.000 2.046 165 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 165 L C -0.388 176.540 176.870 0.097 0.000 1.077 165 L CA 1.122 56.029 54.840 0.113 0.000 0.747 165 L CB -1.618 40.462 42.059 0.036 0.000 0.896 165 L HN 0.186 nan 8.230 nan 0.000 0.432 166 P HA -0.177 nan 4.420 nan 0.000 0.216 166 P C 1.342 178.650 177.300 0.012 0.000 1.150 166 P CA 1.456 64.523 63.100 -0.056 0.000 0.843 166 P CB -0.107 31.482 31.700 -0.184 0.000 0.787 167 H N -2.399 116.677 119.070 0.009 0.000 2.389 167 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 167 H C 1.851 177.110 175.328 -0.115 0.000 1.081 167 H CA 1.083 57.081 56.048 -0.082 0.000 1.345 167 H CB -1.130 28.538 29.762 -0.157 0.000 1.393 167 H HN 0.308 nan 8.280 nan 0.000 0.520 168 Y N 0.476 120.841 120.300 0.108 0.000 2.439 168 Y HA -0.048 4.501 4.550 -0.000 0.000 0.292 168 Y C 2.639 178.571 175.900 0.053 0.000 1.130 168 Y CA 0.622 58.756 58.100 0.057 0.000 1.254 168 Y CB -0.101 38.389 38.460 0.050 0.000 1.000 168 Y HN 0.186 nan 8.280 nan 0.000 0.554 169 A N 0.146 123.081 122.820 0.192 0.000 1.972 169 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 169 A C 2.314 179.955 177.584 0.096 0.000 1.169 169 A CA 1.620 53.735 52.037 0.130 0.000 0.635 169 A CB -0.960 18.097 19.000 0.095 0.000 0.810 169 A HN 0.372 nan 8.150 nan 0.000 0.446 170 A N -0.857 122.011 122.820 0.079 0.000 2.206 170 A HA 0.370 4.689 4.320 -0.000 0.000 0.211 170 A C 0.857 178.467 177.584 0.043 0.000 1.158 170 A CA -0.067 52.000 52.037 0.051 0.000 0.761 170 A CB -0.416 18.605 19.000 0.035 0.000 0.801 170 A HN 0.436 nan 8.150 nan 0.000 0.473 171 L N 0.734 121.994 121.223 0.062 0.000 2.367 171 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 171 L C -1.067 175.848 176.870 0.074 0.000 1.129 171 L CA -1.402 53.473 54.840 0.059 0.000 0.839 171 L CB 0.893 43.002 42.059 0.084 0.000 1.133 171 L HN 0.152 nan 8.230 nan 0.000 0.453 172 P HA -0.031 nan 4.420 nan 0.000 0.240 172 P C 0.141 177.496 177.300 0.090 0.000 1.190 172 P CA 0.607 63.748 63.100 0.068 0.000 0.781 172 P CB 0.151 31.885 31.700 0.056 0.000 0.931 173 N N -0.026 118.749 118.700 0.125 0.000 2.338 173 N HA 0.099 4.839 4.740 -0.000 0.000 0.251 173 N C -0.296 175.337 175.510 0.205 0.000 1.199 173 N CA -0.254 52.901 53.050 0.174 0.000 0.879 173 N CB -0.482 38.163 38.487 0.262 0.000 1.159 173 N HN 0.122 nan 8.380 nan 0.000 0.514 174 L N 0.814 122.129 121.223 0.154 0.000 2.289 174 L HA 0.306 4.645 4.340 -0.000 0.000 0.285 174 L C 1.189 178.117 176.870 0.098 0.000 1.049 174 L CA -0.735 54.197 54.840 0.154 0.000 0.804 174 L CB 1.804 43.950 42.059 0.145 0.000 1.195 174 L HN 0.031 nan 8.230 nan 0.000 0.428 175 L N 3.780 125.053 121.223 0.083 0.000 2.068 175 L HA 0.309 4.649 4.340 -0.000 0.000 0.204 175 L C 0.594 177.484 176.870 0.033 0.000 1.076 175 L CA 1.384 56.243 54.840 0.031 0.000 0.753 175 L CB 0.037 42.094 42.059 -0.004 0.000 0.910 175 L HN 0.775 nan 8.230 nan 0.000 0.439 176 A N -2.308 120.545 122.820 0.055 0.000 2.567 176 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 176 A C -1.594 176.029 177.584 0.066 0.000 1.048 176 A CA -0.441 51.628 52.037 0.054 0.000 0.661 176 A CB 0.596 19.615 19.000 0.031 0.000 1.288 176 A HN -0.187 nan 8.150 nan 0.000 0.424 177 V N 0.929 120.886 119.914 0.072 0.000 2.427 177 V HA 0.692 4.812 4.120 -0.000 0.000 0.286 177 V C 0.839 177.034 176.094 0.169 0.000 1.034 177 V CA 0.335 62.672 62.300 0.060 0.000 0.893 177 V CB 1.494 33.338 31.823 0.034 0.000 0.982 177 V HN 1.399 nan 8.190 nan 0.000 0.452 178 G N 2.212 111.121 108.800 0.182 0.000 2.432 178 G HA2 0.832 4.792 3.960 -0.000 0.000 0.331 178 G HA3 0.832 4.792 3.960 -0.000 0.000 0.331 178 G C -0.280 174.838 174.900 0.363 0.000 1.170 178 G CA -0.236 44.996 45.100 0.219 0.000 0.943 178 G HN 1.250 nan 8.290 nan 0.000 0.483 179 G N -0.893 108.089 108.800 0.302 0.000 2.325 179 G HA2 0.486 4.446 3.960 -0.000 0.000 0.297 179 G HA3 0.486 4.446 3.960 -0.000 0.000 0.297 179 G C 0.570 175.574 174.900 0.174 0.000 1.448 179 G CA 0.616 45.950 45.100 0.390 0.000 0.838 179 G HN 1.361 nan 8.290 nan 0.000 0.579 180 S N -1.341 114.493 115.700 0.223 0.000 2.496 180 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 180 S C 1.862 176.515 174.600 0.089 0.000 0.996 180 S CA 1.347 59.608 58.200 0.103 0.000 0.927 180 S CB -0.556 62.713 63.200 0.115 0.000 0.774 180 S HN 1.337 nan 8.310 nan 0.000 0.524 181 W N 2.304 123.632 121.300 0.046 0.000 2.350 181 W HA 0.062 4.722 4.660 -0.000 0.000 0.289 181 W C 1.229 177.767 176.519 0.031 0.000 1.215 181 W CA 0.449 57.819 57.345 0.041 0.000 1.236 181 W CB -0.578 28.911 29.460 0.049 0.000 1.130 181 W HN 0.198 nan 8.180 nan 0.000 0.541 182 L N 0.918 121.551 121.223 -0.983 0.000 2.191 182 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 182 L C 2.009 178.675 176.870 -0.339 0.000 1.103 182 L CA 0.921 55.260 54.840 -0.835 0.000 0.769 182 L CB -0.511 41.005 42.059 -0.904 0.000 0.908 182 L HN 0.122 nan 8.230 nan 0.000 0.438 183 L N -0.487 120.604 121.223 -0.219 0.000 2.791 183 L HA 0.146 4.486 4.340 -0.000 0.000 0.239 183 L C 0.089 176.930 176.870 -0.050 0.000 1.203 183 L CA -0.346 54.426 54.840 -0.112 0.000 1.002 183 L CB -0.038 41.967 42.059 -0.089 0.000 1.295 183 L HN 0.172 nan 8.230 nan 0.000 0.504 184 Q N 1.414 121.197 119.800 -0.029 0.000 2.267 184 Q HA 0.554 4.894 4.340 -0.000 0.000 0.255 184 Q C 0.693 176.694 176.000 0.002 0.000 0.923 184 Q CA 0.394 56.203 55.803 0.009 0.000 0.925 184 Q CB 1.671 30.438 28.738 0.048 0.000 1.195 184 Q HN 0.367 nan 8.270 nan 0.000 0.417 185 G N 2.928 111.730 108.800 0.004 0.000 2.685 185 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.387 185 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.387 185 G C -0.301 174.596 174.900 -0.006 0.000 1.324 185 G CA -0.403 44.698 45.100 0.003 0.000 0.878 185 G HN 0.810 nan 8.290 nan 0.000 0.527 186 N N -0.511 118.187 118.700 -0.004 0.000 2.294 186 N HA 0.402 5.142 4.740 -0.000 0.000 0.248 186 N C 1.824 177.327 175.510 -0.012 0.000 1.300 186 N CA 0.102 53.148 53.050 -0.007 0.000 0.925 186 N CB 0.133 38.618 38.487 -0.003 0.000 1.188 186 N HN 0.627 nan 8.380 nan 0.000 0.512 187 L N -1.348 119.868 121.223 -0.012 0.000 2.131 187 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 187 L C 2.454 179.316 176.870 -0.014 0.000 1.092 187 L CA 1.499 56.329 54.840 -0.016 0.000 0.759 187 L CB -0.539 41.512 42.059 -0.013 0.000 0.903 187 L HN 0.743 nan 8.230 nan 0.000 0.435 188 E N 0.473 120.667 120.200 -0.009 0.000 2.085 188 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 188 E C 2.203 178.800 176.600 -0.006 0.000 0.994 188 E CA 1.302 57.699 56.400 -0.006 0.000 0.801 188 E CB 0.047 29.746 29.700 -0.002 0.000 0.743 188 E HN 0.479 nan 8.360 nan 0.000 0.453 189 A N 0.449 123.266 122.820 -0.006 0.000 1.898 189 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 189 A C 2.399 179.972 177.584 -0.018 0.000 1.181 189 A CA 1.259 53.294 52.037 -0.004 0.000 0.620 189 A CB -0.599 18.401 19.000 0.000 0.000 0.819 189 A HN 0.215 nan 8.150 nan 0.000 0.442 190 V N 0.248 120.143 119.914 -0.032 0.000 2.332 190 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 190 V C 2.642 178.707 176.094 -0.049 0.000 1.055 190 V CA 2.319 64.585 62.300 -0.057 0.000 1.038 190 V CB -0.873 30.915 31.823 -0.059 0.000 0.651 190 V HN 0.526 nan 8.190 nan 0.000 0.450 191 R N 0.053 120.536 120.500 -0.029 0.000 2.080 191 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 191 R C 2.467 178.761 176.300 -0.010 0.000 1.137 191 R CA 1.709 57.797 56.100 -0.019 0.000 0.943 191 R CB -0.717 29.576 30.300 -0.011 0.000 0.846 191 R HN 0.548 nan 8.270 nan 0.000 0.431 192 A N 1.384 124.202 122.820 -0.003 0.000 1.902 192 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 192 A C 1.978 179.575 177.584 0.022 0.000 1.181 192 A CA 1.513 53.556 52.037 0.011 0.000 0.623 192 A CB -0.277 18.732 19.000 0.016 0.000 0.818 192 A HN 0.224 nan 8.150 nan 0.000 0.443 193 K N -0.567 119.839 120.400 0.010 0.000 2.097 193 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 193 K C 1.839 178.444 176.600 0.008 0.000 1.050 193 K CA 1.232 57.535 56.287 0.026 0.000 0.938 193 K CB -0.258 32.221 32.500 -0.034 0.000 0.718 193 K HN 0.296 nan 8.250 nan 0.000 0.442 194 V N 1.412 121.301 119.914 -0.041 0.000 2.307 194 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 194 V C 2.165 178.268 176.094 0.015 0.000 1.045 194 V CA 1.676 63.953 62.300 -0.038 0.000 1.024 194 V CB -0.436 31.354 31.823 -0.056 0.000 0.651 194 V HN 0.272 nan 8.190 nan 0.000 0.449 195 R N 0.245 120.756 120.500 0.017 0.000 2.081 195 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 195 R C 2.458 178.787 176.300 0.049 0.000 1.131 195 R CA 1.454 57.571 56.100 0.029 0.000 0.960 195 R CB -0.649 29.664 30.300 0.021 0.000 0.856 195 R HN 0.526 nan 8.270 nan 0.000 0.436 196 A N 1.491 124.348 122.820 0.062 0.000 1.902 196 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 196 A C 2.417 180.069 177.584 0.112 0.000 1.181 196 A CA 1.727 53.812 52.037 0.080 0.000 0.623 196 A CB -0.713 18.342 19.000 0.091 0.000 0.818 196 A HN 0.399 nan 8.150 nan 0.000 0.443 197 A N -0.145 122.773 122.820 0.163 0.000 1.883 197 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 197 A C 2.122 179.794 177.584 0.147 0.000 1.186 197 A CA 1.886 54.057 52.037 0.225 0.000 0.624 197 A CB -0.470 18.729 19.000 0.332 0.000 0.822 197 A HN 0.550 nan 8.150 nan 0.000 0.444 198 K N -0.430 120.031 120.400 0.101 0.000 2.097 198 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 198 K C 2.311 178.949 176.600 0.065 0.000 1.049 198 K CA 1.034 57.366 56.287 0.075 0.000 0.933 198 K CB -0.313 32.218 32.500 0.051 0.000 0.717 198 K HN 0.458 nan 8.250 nan 0.000 0.442 199 A N 1.498 124.353 122.820 0.059 0.000 1.877 199 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 199 A C 2.096 179.708 177.584 0.047 0.000 1.186 199 A CA 1.206 53.271 52.037 0.046 0.000 0.620 199 A CB -0.589 18.435 19.000 0.039 0.000 0.822 199 A HN 0.156 nan 8.150 nan 0.000 0.443 200 L N -0.709 120.549 121.223 0.058 0.000 2.201 200 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 200 L C 0.950 177.857 176.870 0.061 0.000 1.105 200 L CA 0.126 54.995 54.840 0.048 0.000 0.775 200 L CB -0.441 41.646 42.059 0.046 0.000 0.913 200 L HN 0.297 nan 8.230 nan 0.000 0.440 201 L N 0.000 121.272 121.223 0.081 0.000 2.949 201 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 201 L CA 0.000 54.893 54.840 0.088 0.000 0.813 201 L CB 0.000 42.122 42.059 0.105 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502