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 2a7k_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVFEENSDEV RVITLDHPNK HNPFSRTLET SVKDALARAN ADDSVRAVVV DATA SEQUENCE YGGAERSFSA GGDFNEVKQL SRSEDIEEWI DRVIDLYQAV LNVNKPTIAA DATA SEQUENCE VDGYAIGMGF QFALMFDQRL MASTANFVMP ELKHGIGCSV GAAILGFTHG DATA SEQUENCE FSTMQEIIYQ CQSLDAPRCV DYRLVNQVVE SSALLDAAIT QAHVMASYPA DATA SEQUENCE SAFINTKRAV NKPFIHLLEQ TRDASKAVHK AAFQAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 V N -1.588 118.269 119.914 -0.096 0.000 3.114 2 V HA 0.853 4.973 4.120 -0.000 0.000 0.308 2 V C -1.222 174.826 176.094 -0.076 0.000 1.168 2 V CA -0.831 61.361 62.300 -0.180 0.000 1.015 2 V CB 2.137 33.906 31.823 -0.090 0.000 1.050 2 V HN 0.241 nan 8.190 nan 0.000 0.433 3 F N -0.153 119.807 119.950 0.016 0.000 2.538 3 F HA 0.889 5.416 4.527 -0.000 0.000 0.325 3 F C -0.025 175.799 175.800 0.041 0.000 1.066 3 F CA -0.912 57.102 58.000 0.024 0.000 0.946 3 F CB 1.558 40.570 39.000 0.019 0.000 1.199 3 F HN 0.559 nan 8.300 nan 0.000 0.473 4 E N 1.328 121.685 120.200 0.261 0.000 2.191 4 E HA 0.444 4.794 4.350 -0.000 0.000 0.263 4 E C -1.234 175.454 176.600 0.147 0.000 0.881 4 E CA -0.730 55.769 56.400 0.164 0.000 0.757 4 E CB 2.187 31.953 29.700 0.110 0.000 1.147 4 E HN 0.684 nan 8.360 nan 0.000 0.414 5 E N 1.907 122.188 120.200 0.135 0.000 2.416 5 E HA 0.436 4.786 4.350 -0.000 0.000 0.273 5 E C -0.990 175.653 176.600 0.072 0.000 0.935 5 E CA -1.057 55.402 56.400 0.099 0.000 0.784 5 E CB 1.784 31.552 29.700 0.114 0.000 1.301 5 E HN 0.258 nan 8.360 nan 0.000 0.454 6 N N 0.403 119.135 118.700 0.052 0.000 2.314 6 N HA 0.224 4.964 4.740 -0.000 0.000 0.294 6 N C -1.486 174.050 175.510 0.042 0.000 1.029 6 N CA -0.415 52.659 53.050 0.040 0.000 0.845 6 N CB 2.098 40.607 38.487 0.037 0.000 1.321 6 N HN 0.157 nan 8.380 nan 0.000 0.481 7 S N 1.992 117.715 115.700 0.039 0.000 2.475 7 S HA 0.187 4.657 4.470 -0.000 0.000 0.249 7 S C 0.083 174.763 174.600 0.134 0.000 1.298 7 S CA -0.421 57.829 58.200 0.083 0.000 1.125 7 S CB -0.438 62.812 63.200 0.083 0.000 1.054 7 S HN 0.501 nan 8.310 nan 0.000 0.484 8 D N 2.154 122.618 120.400 0.105 0.000 4.049 8 D HA -0.245 4.395 4.640 -0.000 0.000 0.154 8 D C 1.107 177.452 176.300 0.076 0.000 0.764 8 D CA 1.753 55.812 54.000 0.099 0.000 1.058 8 D CB -0.776 40.102 40.800 0.131 0.000 0.472 8 D HN 0.696 nan 8.370 nan 0.000 0.449 9 E N 2.143 122.400 120.200 0.095 0.000 2.502 9 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 9 E C 0.512 177.096 176.600 -0.026 0.000 1.062 9 E CA 0.299 56.721 56.400 0.036 0.000 0.867 9 E CB 0.056 29.782 29.700 0.043 0.000 0.888 9 E HN 0.256 nan 8.360 nan 0.000 0.510 10 V N 2.391 122.258 119.914 -0.078 0.000 2.364 10 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 10 V C 0.169 176.228 176.094 -0.058 0.000 1.036 10 V CA -0.757 61.452 62.300 -0.153 0.000 0.880 10 V CB 0.912 32.510 31.823 -0.374 0.000 0.991 10 V HN 0.070 nan 8.190 nan 0.000 0.460 11 R N 4.509 124.996 120.500 -0.023 0.000 2.234 11 R HA 0.498 4.838 4.340 -0.000 0.000 0.324 11 R C -1.060 175.265 176.300 0.041 0.000 1.054 11 R CA -0.099 56.014 56.100 0.021 0.000 0.912 11 R CB 1.029 31.352 30.300 0.037 0.000 1.030 11 R HN 0.517 nan 8.270 nan 0.000 0.455 12 V N 7.283 127.234 119.914 0.062 0.000 2.347 12 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 12 V C 0.134 176.307 176.094 0.132 0.000 1.021 12 V CA -0.615 61.742 62.300 0.094 0.000 0.847 12 V CB 1.278 33.155 31.823 0.089 0.000 0.990 12 V HN 0.690 nan 8.190 nan 0.000 0.444 13 I N 4.142 124.797 120.570 0.141 0.000 2.328 13 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 13 I C 0.190 176.356 176.117 0.082 0.000 1.012 13 I CA -0.001 61.370 61.300 0.118 0.000 1.195 13 I CB 1.471 39.554 38.000 0.138 0.000 1.350 13 I HN 0.495 nan 8.210 nan 0.000 0.464 14 T N 7.236 121.769 114.554 -0.035 0.000 2.749 14 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 14 T C 0.203 174.621 174.700 -0.471 0.000 0.970 14 T CA -0.528 61.440 62.100 -0.220 0.000 0.980 14 T CB 0.753 69.454 68.868 -0.278 0.000 0.924 14 T HN 0.287 nan 8.240 nan 0.000 0.456 15 L N 3.373 124.379 121.223 -0.363 0.000 2.455 15 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 15 L C 0.589 177.195 176.870 -0.440 0.000 1.174 15 L CA 0.144 54.761 54.840 -0.372 0.000 0.869 15 L CB 0.229 42.058 42.059 -0.383 0.000 1.130 15 L HN 0.680 nan 8.230 nan 0.000 0.474 16 D N 0.526 120.705 120.400 -0.368 0.000 2.952 16 D HA 0.045 4.685 4.640 -0.000 0.000 0.373 16 D C 0.263 176.478 176.300 -0.143 0.000 1.360 16 D CA -0.320 53.502 54.000 -0.297 0.000 0.788 16 D CB 0.182 40.761 40.800 -0.368 0.000 1.192 16 D HN 0.354 nan 8.370 nan 0.000 0.462 17 H N 0.734 119.674 119.070 -0.217 0.000 2.948 17 H HA 0.027 4.583 4.556 -0.000 0.000 0.351 17 H C -1.411 173.843 175.328 -0.124 0.000 1.079 17 H CA -0.505 55.443 56.048 -0.167 0.000 1.407 17 H CB 1.408 31.048 29.762 -0.204 0.000 1.373 17 H HN 0.073 nan 8.280 nan 0.000 0.605 18 P HA -0.172 nan 4.420 nan 0.000 0.216 18 P C 0.527 177.861 177.300 0.057 0.000 1.150 18 P CA 1.117 64.169 63.100 -0.080 0.000 0.843 18 P CB 0.121 31.732 31.700 -0.149 0.000 0.787 19 N N 0.482 119.353 118.700 0.284 0.000 2.520 19 N HA -0.017 4.723 4.740 -0.000 0.000 0.273 19 N C 1.177 176.669 175.510 -0.030 0.000 1.155 19 N CA -0.070 53.051 53.050 0.118 0.000 0.967 19 N CB 0.756 39.292 38.487 0.082 0.000 1.092 19 N HN -0.043 nan 8.380 nan 0.000 0.457 20 K N 3.247 123.552 120.400 -0.159 0.000 2.439 20 K HA -0.099 4.221 4.320 -0.000 0.000 0.197 20 K C 0.540 176.913 176.600 -0.380 0.000 1.041 20 K CA 1.179 57.298 56.287 -0.281 0.000 0.970 20 K CB -0.130 32.165 32.500 -0.341 0.000 0.773 20 K HN 0.598 nan 8.250 nan 0.000 0.479 21 H N 1.460 120.449 119.070 -0.135 0.000 2.539 21 H HA 0.138 4.694 4.556 -0.000 0.000 0.269 21 H C -0.191 174.972 175.328 -0.275 0.000 0.980 21 H CA -0.190 55.759 56.048 -0.165 0.000 1.152 21 H CB 0.086 29.756 29.762 -0.154 0.000 1.407 21 H HN 0.181 nan 8.280 nan 0.000 0.564 22 N N 0.860 119.403 118.700 -0.262 0.000 2.714 22 N HA -0.110 4.630 4.740 -0.000 0.000 0.253 22 N C -2.676 172.472 175.510 -0.604 0.000 1.024 22 N CA 0.249 53.044 53.050 -0.424 0.000 0.726 22 N CB -0.816 37.403 38.487 -0.446 0.000 0.908 22 N HN 0.371 nan 8.380 nan 0.000 0.542 23 P HA 0.031 nan 4.420 nan 0.000 0.268 23 P C 0.186 177.176 177.300 -0.516 0.000 1.205 23 P CA -0.056 62.717 63.100 -0.545 0.000 0.771 23 P CB 0.225 31.622 31.700 -0.505 0.000 0.858 24 F N 1.798 121.622 119.950 -0.210 0.000 2.651 24 F HA 0.053 4.580 4.527 -0.000 0.000 0.347 24 F C 1.679 177.438 175.800 -0.068 0.000 1.284 24 F CA 0.357 58.272 58.000 -0.142 0.000 1.175 24 F CB -0.813 38.107 39.000 -0.133 0.000 1.542 24 F HN 0.209 nan 8.300 nan 0.000 0.661 25 S N 2.344 118.116 115.700 0.120 0.000 2.624 25 S HA 0.233 4.703 4.470 -0.000 0.000 0.263 25 S C 1.687 176.370 174.600 0.138 0.000 1.287 25 S CA -0.746 57.536 58.200 0.137 0.000 0.990 25 S CB 1.038 64.355 63.200 0.195 0.000 0.950 25 S HN 0.693 nan 8.310 nan 0.000 0.561 26 R N 0.072 120.628 120.500 0.093 0.000 2.081 26 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 26 R C 1.978 178.308 176.300 0.049 0.000 1.131 26 R CA 2.039 58.176 56.100 0.062 0.000 0.960 26 R CB -1.167 29.158 30.300 0.041 0.000 0.856 26 R HN 0.850 nan 8.270 nan 0.000 0.436 27 T N 1.613 116.194 114.554 0.044 0.000 2.708 27 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 27 T C 1.648 176.370 174.700 0.035 0.000 1.037 27 T CA 1.234 63.346 62.100 0.021 0.000 1.146 27 T CB -0.235 68.625 68.868 -0.013 0.000 0.865 27 T HN 0.149 nan 8.240 nan 0.000 0.435 28 L N 1.379 122.648 121.223 0.077 0.000 2.046 28 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 28 L C 2.286 179.236 176.870 0.134 0.000 1.077 28 L CA 1.782 56.669 54.840 0.078 0.000 0.747 28 L CB -0.681 41.415 42.059 0.062 0.000 0.896 28 L HN 0.256 nan 8.230 nan 0.000 0.432 29 E N -1.196 119.114 120.200 0.185 0.000 2.058 29 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 29 E C 1.962 178.574 176.600 0.021 0.000 0.997 29 E CA 1.991 58.437 56.400 0.076 0.000 0.801 29 E CB -0.279 29.403 29.700 -0.029 0.000 0.746 29 E HN 0.522 nan 8.360 nan 0.000 0.450 30 T N 0.268 114.834 114.554 0.019 0.000 2.746 30 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 30 T C 2.107 176.817 174.700 0.017 0.000 1.039 30 T CA 1.311 63.416 62.100 0.007 0.000 1.142 30 T CB -0.164 68.706 68.868 0.003 0.000 0.866 30 T HN 0.050 nan 8.240 nan 0.000 0.444 31 S N 0.796 116.510 115.700 0.022 0.000 2.368 31 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 31 S C 2.294 176.917 174.600 0.039 0.000 1.030 31 S CA 0.715 58.927 58.200 0.021 0.000 0.999 31 S CB -0.422 62.780 63.200 0.004 0.000 0.844 31 S HN 0.258 nan 8.310 nan 0.000 0.459 32 V N 1.937 121.886 119.914 0.059 0.000 2.358 32 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 32 V C 2.256 178.415 176.094 0.107 0.000 1.047 32 V CA 1.533 63.895 62.300 0.104 0.000 1.035 32 V CB -0.476 31.439 31.823 0.153 0.000 0.658 32 V HN 0.417 nan 8.190 nan 0.000 0.452 33 K N -0.189 120.250 120.400 0.065 0.000 2.057 33 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 33 K C 1.906 178.527 176.600 0.036 0.000 1.050 33 K CA 1.681 57.994 56.287 0.044 0.000 0.935 33 K CB -0.318 32.183 32.500 0.001 0.000 0.715 33 K HN 0.431 nan 8.250 nan 0.000 0.439 34 D N 0.847 121.265 120.400 0.030 0.000 2.117 34 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 34 D C 1.841 178.164 176.300 0.038 0.000 0.987 34 D CA 1.324 55.341 54.000 0.027 0.000 0.829 34 D CB -0.241 40.572 40.800 0.021 0.000 0.961 34 D HN 0.199 nan 8.370 nan 0.000 0.460 35 A N 0.595 123.446 122.820 0.052 0.000 1.902 35 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 35 A C 2.065 179.690 177.584 0.068 0.000 1.181 35 A CA 0.887 52.962 52.037 0.062 0.000 0.623 35 A CB -0.551 18.494 19.000 0.075 0.000 0.818 35 A HN 0.135 nan 8.150 nan 0.000 0.443 36 L N -0.538 120.731 121.223 0.077 0.000 2.093 36 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 36 L C 2.909 179.803 176.870 0.041 0.000 1.085 36 L CA 1.864 56.745 54.840 0.069 0.000 0.755 36 L CB -1.318 40.784 42.059 0.071 0.000 0.904 36 L HN 0.418 nan 8.230 nan 0.000 0.435 37 A N -1.088 121.751 122.820 0.033 0.000 1.929 37 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 37 A C 2.454 180.052 177.584 0.024 0.000 1.176 37 A CA 1.039 53.089 52.037 0.021 0.000 0.628 37 A CB -0.356 18.652 19.000 0.014 0.000 0.816 37 A HN 0.313 nan 8.150 nan 0.000 0.444 38 R N -0.538 119.979 120.500 0.030 0.000 2.073 38 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 38 R C 2.507 178.826 176.300 0.032 0.000 1.134 38 R CA 1.273 57.391 56.100 0.030 0.000 0.952 38 R CB -0.470 29.850 30.300 0.034 0.000 0.850 38 R HN 0.508 nan 8.270 nan 0.000 0.433 39 A N 1.220 124.063 122.820 0.038 0.000 1.940 39 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 39 A C 1.867 179.469 177.584 0.031 0.000 1.176 39 A CA 1.923 53.983 52.037 0.038 0.000 0.631 39 A CB -0.651 18.378 19.000 0.049 0.000 0.814 39 A HN 0.359 nan 8.150 nan 0.000 0.446 40 N N -0.254 118.463 118.700 0.029 0.000 2.270 40 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 40 N C 1.500 177.025 175.510 0.025 0.000 1.016 40 N CA 1.492 54.558 53.050 0.027 0.000 0.870 40 N CB -0.242 38.258 38.487 0.022 0.000 0.979 40 N HN 0.343 nan 8.380 nan 0.000 0.431 41 A N -0.940 121.893 122.820 0.023 0.000 2.081 41 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 41 A C 0.610 178.206 177.584 0.021 0.000 1.158 41 A CA 0.151 52.200 52.037 0.020 0.000 0.724 41 A CB -0.126 18.884 19.000 0.018 0.000 0.826 41 A HN 0.310 nan 8.150 nan 0.000 0.463 42 D N 0.329 120.743 120.400 0.022 0.000 2.336 42 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 42 D C -0.100 176.213 176.300 0.021 0.000 1.213 42 D CA -0.144 53.869 54.000 0.021 0.000 0.870 42 D CB 0.778 41.592 40.800 0.023 0.000 1.076 42 D HN 0.060 nan 8.370 nan 0.000 0.483 43 D N 1.329 121.741 120.400 0.020 0.000 2.264 43 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 43 D C 1.792 178.103 176.300 0.018 0.000 0.966 43 D CA 0.814 54.826 54.000 0.020 0.000 0.864 43 D CB 0.233 41.045 40.800 0.019 0.000 0.933 43 D HN 0.445 nan 8.370 nan 0.000 0.499 44 S N -0.972 114.739 115.700 0.018 0.000 2.561 44 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 44 S C 0.799 175.408 174.600 0.016 0.000 0.977 44 S CA -0.221 57.990 58.200 0.018 0.000 0.926 44 S CB 0.100 63.311 63.200 0.019 0.000 0.769 44 S HN -0.099 nan 8.310 nan 0.000 0.533 45 V N 2.712 122.634 119.914 0.014 0.000 2.407 45 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 45 V C 0.848 176.939 176.094 -0.004 0.000 1.037 45 V CA -0.655 61.649 62.300 0.006 0.000 0.900 45 V CB 1.348 33.178 31.823 0.013 0.000 0.983 45 V HN 0.326 nan 8.190 nan 0.000 0.459 46 R N 2.584 123.070 120.500 -0.024 0.000 2.446 46 R HA 0.596 4.936 4.340 -0.000 0.000 0.254 46 R C 0.139 176.381 176.300 -0.097 0.000 0.918 46 R CA 0.417 56.489 56.100 -0.047 0.000 1.069 46 R CB 1.384 31.657 30.300 -0.044 0.000 1.194 46 R HN 0.737 nan 8.270 nan 0.000 0.534 47 A N 0.183 122.949 122.820 -0.090 0.000 2.608 47 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 47 A C -1.430 176.120 177.584 -0.056 0.000 1.066 47 A CA -0.498 51.474 52.037 -0.108 0.000 0.676 47 A CB 1.807 20.702 19.000 -0.175 0.000 1.277 47 A HN -0.100 nan 8.150 nan 0.000 0.413 48 V N 0.723 120.632 119.914 -0.009 0.000 2.638 48 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 48 V C -0.646 175.510 176.094 0.103 0.000 1.052 48 V CA -0.602 61.731 62.300 0.054 0.000 0.885 48 V CB 1.660 33.540 31.823 0.096 0.000 0.999 48 V HN 0.798 nan 8.190 nan 0.000 0.424 49 V N 4.940 124.911 119.914 0.095 0.000 2.459 49 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 49 V C -0.296 175.912 176.094 0.189 0.000 1.029 49 V CA -0.634 61.736 62.300 0.116 0.000 0.874 49 V CB 2.048 33.891 31.823 0.033 0.000 0.985 49 V HN 0.606 nan 8.190 nan 0.000 0.438 50 V N 5.040 125.088 119.914 0.223 0.000 2.448 50 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 50 V C -1.151 175.148 176.094 0.343 0.000 1.025 50 V CA -0.619 61.844 62.300 0.272 0.000 0.859 50 V CB 1.644 33.699 31.823 0.386 0.000 0.988 50 V HN 0.769 nan 8.190 nan 0.000 0.431 51 Y N 2.548 122.921 120.300 0.121 0.000 2.492 51 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 51 Y C 0.918 176.833 175.900 0.024 0.000 0.997 51 Y CA -0.772 57.404 58.100 0.127 0.000 1.025 51 Y CB 2.438 40.942 38.460 0.074 0.000 1.263 51 Y HN 0.573 nan 8.280 nan 0.000 0.454 52 G N 1.808 110.404 108.800 -0.339 0.000 2.572 52 G HA2 0.385 4.345 3.960 -0.000 0.000 0.216 52 G HA3 0.385 4.345 3.960 -0.000 0.000 0.216 52 G C 0.482 174.988 174.900 -0.657 0.000 1.133 52 G CA 0.522 45.342 45.100 -0.466 0.000 0.791 52 G HN 1.567 nan 8.290 nan 0.000 0.538 53 G N -1.558 106.475 108.800 -1.279 0.000 2.570 53 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 53 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 53 G C -0.109 174.459 174.900 -0.554 0.000 1.257 53 G CA -0.387 44.255 45.100 -0.763 0.000 0.846 53 G HN 1.250 nan 8.290 nan 0.000 0.627 54 A N 0.186 122.973 122.820 -0.055 0.000 2.492 54 A HA 0.613 4.933 4.320 -0.000 0.000 0.254 54 A C 1.136 178.712 177.584 -0.014 0.000 1.091 54 A CA 1.525 53.608 52.037 0.078 0.000 0.768 54 A CB -0.297 18.788 19.000 0.142 0.000 1.028 54 A HN 2.015 nan 8.150 nan 0.000 0.498 55 E N -0.352 119.843 120.200 -0.008 0.000 2.476 55 E HA -0.210 4.140 4.350 -0.000 0.000 0.251 55 E C -0.055 176.493 176.600 -0.086 0.000 1.130 55 E CA 1.549 57.931 56.400 -0.031 0.000 0.736 55 E CB -1.153 28.538 29.700 -0.015 0.000 1.298 55 E HN 0.792 nan 8.360 nan 0.000 0.400 56 R N -0.943 119.480 120.500 -0.129 0.000 2.888 56 R HA 0.657 4.997 4.340 -0.000 0.000 0.264 56 R C -0.635 175.585 176.300 -0.135 0.000 1.045 56 R CA -0.891 55.101 56.100 -0.180 0.000 0.962 56 R CB 1.883 32.047 30.300 -0.226 0.000 1.210 56 R HN -0.069 nan 8.270 nan 0.000 0.479 57 S N 0.707 116.350 115.700 -0.094 0.000 2.585 57 S HA 0.174 4.643 4.470 -0.000 0.000 0.277 57 S C 0.385 174.964 174.600 -0.034 0.000 1.241 57 S CA -0.631 57.584 58.200 0.026 0.000 1.041 57 S CB 0.763 64.103 63.200 0.233 0.000 0.987 57 S HN 0.523 nan 8.310 nan 0.000 0.512 58 F N 2.719 122.584 119.950 -0.142 0.000 2.043 58 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 58 F C 1.149 176.861 175.800 -0.147 0.000 1.121 58 F CA 1.755 59.672 58.000 -0.138 0.000 1.199 58 F CB 0.038 38.965 39.000 -0.122 0.000 0.968 58 F HN 0.538 nan 8.300 nan 0.000 0.478 59 S N -1.840 113.841 115.700 -0.032 0.000 2.582 59 S HA 0.519 4.989 4.470 -0.000 0.000 0.296 59 S C 0.053 174.630 174.600 -0.039 0.000 1.118 59 S CA -0.413 57.664 58.200 -0.205 0.000 0.947 59 S CB 0.758 63.688 63.200 -0.449 0.000 1.131 59 S HN 0.537 nan 8.310 nan 0.000 0.453 60 A N 3.049 125.809 122.820 -0.099 0.000 2.248 60 A HA 0.540 4.860 4.320 -0.000 0.000 0.210 60 A C 1.630 179.115 177.584 -0.165 0.000 1.174 60 A CA 1.359 53.311 52.037 -0.141 0.000 0.750 60 A CB -1.422 17.430 19.000 -0.247 0.000 0.780 60 A HN 2.401 nan 8.150 nan 0.000 0.478 61 G N -2.057 106.695 108.800 -0.080 0.000 2.545 61 G HA2 0.263 4.223 3.960 -0.000 0.000 0.216 61 G HA3 0.263 4.223 3.960 -0.000 0.000 0.216 61 G C 0.375 175.284 174.900 0.015 0.000 1.314 61 G CA -0.283 44.858 45.100 0.068 0.000 0.906 61 G HN 1.429 nan 8.290 nan 0.000 0.563 62 G N -0.497 108.354 108.800 0.084 0.000 2.467 62 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 62 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 62 G C -0.019 174.811 174.900 -0.117 0.000 1.227 62 G CA 0.880 46.026 45.100 0.077 0.000 0.835 62 G HN 1.022 nan 8.290 nan 0.000 0.556 63 D N 1.102 121.443 120.400 -0.099 0.000 2.502 63 D HA -0.055 4.585 4.640 -0.000 0.000 0.249 63 D C 0.812 177.105 176.300 -0.012 0.000 1.188 63 D CA -0.135 53.793 54.000 -0.119 0.000 0.890 63 D CB 0.106 40.856 40.800 -0.083 0.000 1.140 63 D HN 0.102 nan 8.370 nan 0.000 0.505 64 F N 2.740 122.625 119.950 -0.108 0.000 2.325 64 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 64 F C 1.999 177.724 175.800 -0.124 0.000 1.090 64 F CA 0.534 58.466 58.000 -0.113 0.000 1.392 64 F CB -0.441 38.478 39.000 -0.134 0.000 1.053 64 F HN 0.475 nan 8.300 nan 0.000 0.521 65 N N 0.364 119.104 118.700 0.066 0.000 2.354 65 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 65 N C 2.117 177.593 175.510 -0.057 0.000 1.021 65 N CA 1.240 54.287 53.050 -0.005 0.000 0.887 65 N CB -0.428 38.053 38.487 -0.011 0.000 0.974 65 N HN 0.450 nan 8.380 nan 0.000 0.437 66 E N 1.015 121.166 120.200 -0.082 0.000 2.072 66 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 66 E C 2.264 178.721 176.600 -0.237 0.000 0.985 66 E CA 1.028 57.347 56.400 -0.135 0.000 0.801 66 E CB -0.844 28.777 29.700 -0.131 0.000 0.750 66 E HN 0.109 nan 8.360 nan 0.000 0.452 67 V N 1.053 120.785 119.914 -0.303 0.000 2.427 67 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 67 V C 2.380 178.289 176.094 -0.307 0.000 1.051 67 V CA 2.077 64.075 62.300 -0.503 0.000 1.048 67 V CB -0.281 31.231 31.823 -0.518 0.000 0.666 67 V HN 0.437 nan 8.190 nan 0.000 0.456 68 K N 0.095 120.395 120.400 -0.166 0.000 2.366 68 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 68 K C 2.056 178.605 176.600 -0.085 0.000 1.044 68 K CA 0.898 57.124 56.287 -0.103 0.000 0.973 68 K CB 0.037 32.502 32.500 -0.058 0.000 0.767 68 K HN 0.722 nan 8.250 nan 0.000 0.475 69 Q N -0.069 119.670 119.800 -0.101 0.000 2.384 69 Q HA 0.054 4.394 4.340 -0.000 0.000 0.207 69 Q C 0.191 176.140 176.000 -0.086 0.000 0.904 69 Q CA -0.150 55.608 55.803 -0.075 0.000 0.933 69 Q CB 0.246 28.947 28.738 -0.061 0.000 1.077 69 Q HN -0.014 nan 8.270 nan 0.000 0.522 70 L N 3.524 124.661 121.223 -0.142 0.000 2.704 70 L HA 0.026 4.366 4.340 -0.000 0.000 0.279 70 L C 0.644 177.471 176.870 -0.072 0.000 1.147 70 L CA 0.755 55.510 54.840 -0.143 0.000 0.994 70 L CB 0.338 42.234 42.059 -0.272 0.000 1.332 70 L HN 0.458 nan 8.230 nan 0.000 0.471 71 S N 1.546 117.229 115.700 -0.027 0.000 2.554 71 S HA 0.243 4.713 4.470 -0.000 0.000 0.227 71 S C 1.000 175.641 174.600 0.070 0.000 1.050 71 S CA 0.066 58.281 58.200 0.025 0.000 0.927 71 S CB 0.191 63.405 63.200 0.024 0.000 0.859 71 S HN 0.521 nan 8.310 nan 0.000 0.494 72 R N 1.954 122.475 120.500 0.036 0.000 2.297 72 R HA 0.735 5.075 4.340 -0.000 0.000 0.308 72 R C 1.355 177.615 176.300 -0.067 0.000 1.029 72 R CA 0.038 56.160 56.100 0.037 0.000 0.929 72 R CB -0.059 30.251 30.300 0.017 0.000 1.046 72 R HN 0.551 nan 8.270 nan 0.000 0.461 73 S N 0.523 116.069 115.700 -0.257 0.000 2.368 73 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 73 S C 2.205 176.630 174.600 -0.292 0.000 1.029 73 S CA 1.663 59.611 58.200 -0.421 0.000 0.988 73 S CB -0.342 62.161 63.200 -1.161 0.000 0.838 73 S HN 1.132 nan 8.310 nan 0.000 0.462 74 E N 1.950 121.978 120.200 -0.287 0.000 2.187 74 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 74 E C 1.618 178.165 176.600 -0.087 0.000 1.004 74 E CA 1.814 58.118 56.400 -0.160 0.000 0.813 74 E CB -1.305 28.325 29.700 -0.116 0.000 0.736 74 E HN 0.814 nan 8.360 nan 0.000 0.468 75 D N -0.256 120.101 120.400 -0.072 0.000 2.162 75 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 75 D C 2.041 178.360 176.300 0.032 0.000 0.967 75 D CA 0.841 54.829 54.000 -0.019 0.000 0.840 75 D CB -0.051 40.733 40.800 -0.026 0.000 0.972 75 D HN 0.421 nan 8.370 nan 0.000 0.482 76 I N 1.146 121.721 120.570 0.008 0.000 2.142 76 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 76 I C 2.357 178.519 176.117 0.075 0.000 1.078 76 I CA 1.007 62.354 61.300 0.078 0.000 1.343 76 I CB -1.219 36.773 38.000 -0.014 0.000 1.046 76 I HN -0.037 nan 8.210 nan 0.000 0.405 77 E N 0.898 121.090 120.200 -0.013 0.000 2.114 77 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 77 E C 2.187 178.768 176.600 -0.032 0.000 1.008 77 E CA 1.973 58.352 56.400 -0.035 0.000 0.810 77 E CB -0.133 29.530 29.700 -0.063 0.000 0.739 77 E HN 0.492 nan 8.360 nan 0.000 0.456 78 E N -1.297 118.901 120.200 -0.003 0.000 2.152 78 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 78 E C 1.688 178.312 176.600 0.041 0.000 0.983 78 E CA 1.006 57.407 56.400 0.002 0.000 0.818 78 E CB -0.195 29.512 29.700 0.011 0.000 0.758 78 E HN 0.440 nan 8.360 nan 0.000 0.467 79 W N 0.943 122.184 121.300 -0.099 0.000 2.409 79 W HA -0.033 4.627 4.660 -0.000 0.000 0.299 79 W C 1.585 178.035 176.519 -0.115 0.000 1.203 79 W CA 1.075 58.360 57.345 -0.100 0.000 1.298 79 W CB -0.298 29.109 29.460 -0.089 0.000 1.127 79 W HN -0.001 nan 8.180 nan 0.000 0.528 80 I N 0.966 121.277 120.570 -0.432 0.000 2.151 80 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 80 I C 2.197 178.066 176.117 -0.414 0.000 1.080 80 I CA 1.974 62.934 61.300 -0.567 0.000 1.339 80 I CB -0.649 37.181 38.000 -0.283 0.000 1.039 80 I HN -0.078 nan 8.210 nan 0.000 0.409 81 D N 0.534 120.780 120.400 -0.257 0.000 2.123 81 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 81 D C 2.361 178.512 176.300 -0.249 0.000 0.992 81 D CA 1.138 55.013 54.000 -0.208 0.000 0.833 81 D CB -0.204 40.518 40.800 -0.130 0.000 0.954 81 D HN 0.279 nan 8.370 nan 0.000 0.455 82 R N 0.302 120.651 120.500 -0.253 0.000 2.081 82 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 82 R C 2.409 178.460 176.300 -0.414 0.000 1.131 82 R CA 0.665 56.611 56.100 -0.256 0.000 0.960 82 R CB -0.466 29.741 30.300 -0.156 0.000 0.856 82 R HN 0.114 nan 8.270 nan 0.000 0.436 83 V N 1.534 121.105 119.914 -0.572 0.000 2.261 83 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 83 V C 2.352 177.883 176.094 -0.938 0.000 1.047 83 V CA 1.551 63.382 62.300 -0.783 0.000 1.015 83 V CB -0.360 30.983 31.823 -0.801 0.000 0.642 83 V HN 0.227 nan 8.190 nan 0.000 0.446 84 I N 0.188 120.402 120.570 -0.592 0.000 2.252 84 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 84 I C 2.269 178.192 176.117 -0.323 0.000 1.102 84 I CA 1.496 62.559 61.300 -0.395 0.000 1.385 84 I CB -1.408 36.455 38.000 -0.229 0.000 1.064 84 I HN 0.337 nan 8.210 nan 0.000 0.414 85 D N 0.850 121.073 120.400 -0.296 0.000 2.123 85 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 85 D C 2.361 178.538 176.300 -0.206 0.000 0.992 85 D CA 0.713 54.589 54.000 -0.208 0.000 0.833 85 D CB -0.287 40.409 40.800 -0.174 0.000 0.954 85 D HN 0.182 nan 8.370 nan 0.000 0.455 86 L N 0.074 121.107 121.223 -0.317 0.000 2.012 86 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 86 L C 2.105 178.958 176.870 -0.028 0.000 1.073 86 L CA 1.640 56.327 54.840 -0.255 0.000 0.748 86 L CB -0.361 41.389 42.059 -0.514 0.000 0.891 86 L HN 0.105 nan 8.230 nan 0.000 0.431 87 Y N -0.081 120.169 120.300 -0.084 0.000 2.263 87 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 87 Y C 2.828 178.607 175.900 -0.201 0.000 1.130 87 Y CA 0.340 58.376 58.100 -0.106 0.000 1.179 87 Y CB -0.970 37.399 38.460 -0.151 0.000 0.998 87 Y HN 0.282 nan 8.280 nan 0.000 0.532 88 Q N 0.044 119.814 119.800 -0.050 0.000 2.124 88 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 88 Q C 2.558 178.503 176.000 -0.092 0.000 0.977 88 Q CA 1.316 57.055 55.803 -0.107 0.000 0.850 88 Q CB -0.714 27.962 28.738 -0.102 0.000 0.901 88 Q HN 0.498 nan 8.270 nan 0.000 0.429 89 A N 0.576 123.359 122.820 -0.061 0.000 1.940 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 89 A C 2.438 179.984 177.584 -0.064 0.000 1.176 89 A CA 1.675 53.688 52.037 -0.040 0.000 0.631 89 A CB -0.596 18.401 19.000 -0.005 0.000 0.814 89 A HN 0.215 nan 8.150 nan 0.000 0.446 90 V N 0.030 119.881 119.914 -0.105 0.000 2.323 90 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 90 V C 2.494 178.427 176.094 -0.268 0.000 1.041 90 V CA 1.746 63.878 62.300 -0.280 0.000 1.025 90 V CB -0.831 30.665 31.823 -0.545 0.000 0.656 90 V HN 0.564 nan 8.190 nan 0.000 0.451 91 L N 0.399 121.475 121.223 -0.244 0.000 2.191 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 91 L C 1.981 178.782 176.870 -0.116 0.000 1.103 91 L CA 1.215 55.930 54.840 -0.208 0.000 0.769 91 L CB -0.600 41.293 42.059 -0.277 0.000 0.908 91 L HN 0.403 nan 8.230 nan 0.000 0.438 92 N N -0.396 118.247 118.700 -0.095 0.000 2.398 92 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 92 N C 0.005 175.498 175.510 -0.028 0.000 1.122 92 N CA 0.173 53.192 53.050 -0.052 0.000 0.866 92 N CB 0.514 38.974 38.487 -0.046 0.000 0.970 92 N HN 0.032 nan 8.380 nan 0.000 0.462 93 V N 1.781 121.672 119.914 -0.038 0.000 2.427 93 V HA 0.068 4.188 4.120 -0.000 0.000 0.268 93 V C 0.964 177.082 176.094 0.039 0.000 1.046 93 V CA -0.018 62.279 62.300 -0.005 0.000 0.970 93 V CB 0.645 32.455 31.823 -0.022 0.000 1.001 93 V HN 0.163 nan 8.190 nan 0.000 0.476 94 N N 3.050 121.791 118.700 0.068 0.000 2.336 94 N HA 0.104 4.844 4.740 -0.000 0.000 0.189 94 N C 0.209 175.863 175.510 0.240 0.000 1.113 94 N CA -0.043 53.082 53.050 0.125 0.000 0.858 94 N CB 0.392 38.933 38.487 0.089 0.000 0.970 94 N HN 0.601 nan 8.380 nan 0.000 0.471 95 K N 1.050 121.549 120.400 0.166 0.000 2.087 95 K HA 0.322 4.642 4.320 -0.000 0.000 0.255 95 K C -2.603 174.062 176.600 0.109 0.000 0.988 95 K CA -2.040 54.309 56.287 0.104 0.000 0.915 95 K CB 0.586 33.096 32.500 0.018 0.000 1.043 95 K HN -0.221 nan 8.250 nan 0.000 0.457 96 P HA -0.082 nan 4.420 nan 0.000 0.261 96 P C -0.854 176.467 177.300 0.035 0.000 1.173 96 P CA 0.299 63.338 63.100 -0.102 0.000 0.760 96 P CB 0.289 31.774 31.700 -0.359 0.000 0.783 97 T N 1.434 116.068 114.554 0.132 0.000 2.824 97 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 97 T C -0.471 174.432 174.700 0.338 0.000 0.993 97 T CA -0.748 61.477 62.100 0.207 0.000 0.967 97 T CB 0.755 69.672 68.868 0.081 0.000 0.960 97 T HN 0.061 nan 8.240 nan 0.000 0.441 98 I N 2.148 122.923 120.570 0.343 0.000 2.466 98 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 98 I C 0.102 176.228 176.117 0.014 0.000 1.026 98 I CA -1.183 60.226 61.300 0.182 0.000 1.078 98 I CB 1.301 39.333 38.000 0.054 0.000 1.249 98 I HN 0.977 nan 8.210 nan 0.000 0.429 99 A N 5.092 127.750 122.820 -0.269 0.000 2.260 99 A HA 0.804 5.124 4.320 -0.000 0.000 0.308 99 A C 0.083 177.499 177.584 -0.280 0.000 1.254 99 A CA -0.510 51.190 52.037 -0.562 0.000 0.874 99 A CB 0.804 19.226 19.000 -0.963 0.000 1.153 99 A HN 0.842 nan 8.150 nan 0.000 0.527 100 A N 3.116 125.879 122.820 -0.094 0.000 2.322 100 A HA 0.570 4.890 4.320 -0.000 0.000 0.327 100 A C -0.487 177.132 177.584 0.058 0.000 1.394 100 A CA -0.356 51.674 52.037 -0.013 0.000 0.921 100 A CB 0.153 19.159 19.000 0.010 0.000 1.153 100 A HN 0.871 nan 8.150 nan 0.000 0.523 101 V N 3.675 123.482 119.914 -0.179 0.000 2.333 101 V HA 0.315 4.435 4.120 -0.000 0.000 0.274 101 V C -0.308 175.740 176.094 -0.078 0.000 1.028 101 V CA -0.343 61.769 62.300 -0.314 0.000 0.851 101 V CB 1.008 32.444 31.823 -0.644 0.000 1.000 101 V HN 0.886 nan 8.190 nan 0.000 0.456 102 D N 2.569 122.987 120.400 0.029 0.000 2.450 102 D HA 0.678 5.318 4.640 -0.000 0.000 0.238 102 D C 0.672 176.938 176.300 -0.057 0.000 1.020 102 D CA 0.958 54.960 54.000 0.003 0.000 1.010 102 D CB 2.362 43.216 40.800 0.089 0.000 1.342 102 D HN 0.716 nan 8.370 nan 0.000 0.530 103 G N 0.216 108.952 108.800 -0.107 0.000 2.611 103 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.301 103 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.301 103 G C -0.453 174.258 174.900 -0.315 0.000 1.233 103 G CA 0.511 45.511 45.100 -0.166 0.000 0.993 103 G HN 0.470 nan 8.290 nan 0.000 0.553 104 Y N 1.150 121.441 120.300 -0.015 0.000 2.323 104 Y HA 0.578 5.128 4.550 -0.000 0.000 0.331 104 Y C 0.848 176.691 175.900 -0.095 0.000 1.092 104 Y CA 0.128 58.186 58.100 -0.070 0.000 1.150 104 Y CB 2.036 40.464 38.460 -0.053 0.000 1.200 104 Y HN 0.887 nan 8.280 nan 0.000 0.472 105 A N 5.539 128.306 122.820 -0.088 0.000 2.399 105 A HA 0.688 5.008 4.320 -0.000 0.000 0.327 105 A C -0.910 176.715 177.584 0.069 0.000 1.367 105 A CA -0.453 51.532 52.037 -0.088 0.000 0.842 105 A CB -0.466 18.158 19.000 -0.626 0.000 1.142 105 A HN 0.749 nan 8.150 nan 0.000 0.495 106 I N 2.286 122.964 120.570 0.180 0.000 2.433 106 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 106 I C 1.206 177.477 176.117 0.257 0.000 1.001 106 I CA 0.142 61.570 61.300 0.212 0.000 1.119 106 I CB 1.808 39.833 38.000 0.042 0.000 1.289 106 I HN 0.917 nan 8.210 nan 0.000 0.438 107 G N 5.498 114.518 108.800 0.367 0.000 2.634 107 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.318 107 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.318 107 G C 0.922 176.039 174.900 0.362 0.000 1.207 107 G CA 0.717 46.032 45.100 0.358 0.000 0.987 107 G HN 0.556 nan 8.290 nan 0.000 0.547 108 M N 1.279 121.096 119.600 0.363 0.000 2.195 108 M HA -0.083 4.396 4.480 -0.000 0.000 0.260 108 M C 2.764 179.379 176.300 0.526 0.000 1.066 108 M CA 2.283 57.842 55.300 0.431 0.000 1.089 108 M CB -0.662 32.162 32.600 0.374 0.000 1.377 108 M HN 0.650 nan 8.290 nan 0.000 0.411 109 G N -0.436 108.661 108.800 0.494 0.000 2.408 109 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 109 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 109 G C 1.230 176.526 174.900 0.660 0.000 1.150 109 G CA 0.238 45.681 45.100 0.571 0.000 0.776 109 G HN 0.353 nan 8.290 nan 0.000 0.542 110 F N 1.574 121.727 119.950 0.338 0.000 2.113 110 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 110 F C 2.826 178.812 175.800 0.311 0.000 1.103 110 F CA 1.454 59.654 58.000 0.333 0.000 1.248 110 F CB -0.767 38.412 39.000 0.300 0.000 0.999 110 F HN 0.231 nan 8.300 nan 0.000 0.475 111 Q N -1.035 119.009 119.800 0.407 0.000 2.084 111 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 111 Q C 2.210 178.169 176.000 -0.068 0.000 0.978 111 Q CA 2.035 57.860 55.803 0.037 0.000 0.844 111 Q CB -0.649 28.011 28.738 -0.131 0.000 0.898 111 Q HN 0.433 nan 8.270 nan 0.000 0.426 112 F N 1.199 121.181 119.950 0.054 0.000 2.095 112 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 112 F C 2.149 178.277 175.800 0.546 0.000 1.104 112 F CA 1.432 59.599 58.000 0.279 0.000 1.232 112 F CB -0.568 38.753 39.000 0.535 0.000 0.987 112 F HN 0.026 nan 8.300 nan 0.000 0.475 113 A N 0.245 123.438 122.820 0.622 0.000 1.978 113 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 113 A C 2.250 180.076 177.584 0.403 0.000 1.170 113 A CA 1.645 53.934 52.037 0.420 0.000 0.636 113 A CB -1.215 17.937 19.000 0.253 0.000 0.810 113 A HN 0.492 nan 8.150 nan 0.000 0.448 114 L N -0.689 120.765 121.223 0.385 0.000 2.456 114 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 114 L C 2.075 179.147 176.870 0.338 0.000 1.148 114 L CA 0.278 55.338 54.840 0.367 0.000 0.825 114 L CB -0.315 41.960 42.059 0.360 0.000 0.937 114 L HN 0.360 nan 8.230 nan 0.000 0.450 115 M N -1.165 118.531 119.600 0.161 0.000 2.506 115 M HA 0.073 4.553 4.480 -0.000 0.000 0.260 115 M C 0.479 176.727 176.300 -0.085 0.000 1.104 115 M CA 0.565 55.815 55.300 -0.082 0.000 1.112 115 M CB -0.540 31.862 32.600 -0.331 0.000 1.401 115 M HN -0.072 nan 8.290 nan 0.000 0.473 116 F N 1.489 121.440 119.950 0.001 0.000 2.382 116 F HA 0.104 4.631 4.527 -0.000 0.000 0.331 116 F C 1.643 177.499 175.800 0.093 0.000 1.121 116 F CA -0.275 57.741 58.000 0.027 0.000 1.183 116 F CB 0.311 39.321 39.000 0.017 0.000 1.207 116 F HN 0.050 nan 8.300 nan 0.000 0.555 117 D N 0.145 120.698 120.400 0.255 0.000 2.178 117 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 117 D C 0.322 176.748 176.300 0.211 0.000 0.980 117 D CA 1.509 55.646 54.000 0.228 0.000 0.842 117 D CB 0.141 41.096 40.800 0.258 0.000 0.948 117 D HN 0.518 nan 8.370 nan 0.000 0.472 118 Q N -0.729 119.199 119.800 0.214 0.000 2.416 118 Q HA 0.549 4.889 4.340 -0.000 0.000 0.281 118 Q C -0.920 175.149 176.000 0.115 0.000 1.067 118 Q CA -0.667 55.223 55.803 0.146 0.000 0.809 118 Q CB 2.853 31.656 28.738 0.109 0.000 1.418 118 Q HN -0.143 nan 8.270 nan 0.000 0.411 119 R N 1.290 121.828 120.500 0.063 0.000 2.561 119 R HA 0.603 4.943 4.340 -0.000 0.000 0.297 119 R C -0.973 175.320 176.300 -0.011 0.000 0.969 119 R CA -0.428 55.672 56.100 -0.002 0.000 0.879 119 R CB 1.509 31.824 30.300 0.026 0.000 1.178 119 R HN 0.382 nan 8.270 nan 0.000 0.445 120 L N 4.028 125.225 121.223 -0.043 0.000 2.342 120 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 120 L C -0.093 176.756 176.870 -0.035 0.000 1.008 120 L CA -1.064 53.759 54.840 -0.030 0.000 0.818 120 L CB 1.704 43.743 42.059 -0.034 0.000 1.296 120 L HN 0.655 nan 8.230 nan 0.000 0.427 121 M N 1.048 120.646 119.600 -0.003 0.000 2.619 121 M HA 0.852 5.332 4.480 -0.000 0.000 0.297 121 M C -0.788 175.512 176.300 0.000 0.000 1.229 121 M CA -0.621 54.683 55.300 0.006 0.000 0.860 121 M CB 2.269 34.923 32.600 0.090 0.000 1.741 121 M HN 0.544 nan 8.290 nan 0.000 0.462 122 A N 1.307 124.124 122.820 -0.005 0.000 2.386 122 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 122 A C 1.011 178.588 177.584 -0.011 0.000 1.082 122 A CA -0.041 51.993 52.037 -0.005 0.000 0.789 122 A CB 0.134 19.133 19.000 -0.000 0.000 1.025 122 A HN 1.076 nan 8.150 nan 0.000 0.490 123 S N 0.143 115.837 115.700 -0.010 0.000 2.474 123 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 123 S C 1.145 175.733 174.600 -0.020 0.000 0.997 123 S CA 1.478 59.672 58.200 -0.011 0.000 0.949 123 S CB -0.656 62.539 63.200 -0.008 0.000 0.766 123 S HN 1.145 nan 8.310 nan 0.000 0.517 124 T N -1.361 113.173 114.554 -0.033 0.000 3.092 124 T HA 0.679 5.029 4.350 -0.000 0.000 0.258 124 T C 0.489 175.123 174.700 -0.111 0.000 1.031 124 T CA 0.018 62.086 62.100 -0.054 0.000 0.925 124 T CB 0.129 68.972 68.868 -0.042 0.000 1.036 124 T HN 0.494 nan 8.240 nan 0.000 0.544 125 A N 1.486 124.242 122.820 -0.107 0.000 2.271 125 A HA 0.747 5.067 4.320 -0.000 0.000 0.288 125 A C -0.254 177.225 177.584 -0.175 0.000 1.094 125 A CA -0.867 51.060 52.037 -0.183 0.000 0.828 125 A CB 0.305 19.224 19.000 -0.136 0.000 1.091 125 A HN 0.541 nan 8.150 nan 0.000 0.493 126 N N -1.055 117.477 118.700 -0.281 0.000 2.260 126 N HA 0.554 5.294 4.740 -0.000 0.000 0.293 126 N C -1.718 173.734 175.510 -0.097 0.000 1.058 126 N CA -0.253 52.723 53.050 -0.124 0.000 0.824 126 N CB 1.600 39.997 38.487 -0.150 0.000 1.551 126 N HN 0.458 nan 8.380 nan 0.000 0.475 127 F N 1.217 121.067 119.950 -0.167 0.000 2.399 127 F HA 0.634 5.161 4.527 -0.000 0.000 0.334 127 F C 0.056 175.815 175.800 -0.069 0.000 1.097 127 F CA -0.629 57.174 58.000 -0.327 0.000 1.076 127 F CB 1.244 39.724 39.000 -0.867 0.000 1.162 127 F HN 0.028 nan 8.300 nan 0.000 0.495 128 V N 3.707 123.788 119.914 0.279 0.000 2.808 128 V HA 0.397 4.517 4.120 -0.000 0.000 0.308 128 V C -0.710 175.740 176.094 0.592 0.000 1.099 128 V CA -0.784 61.757 62.300 0.402 0.000 0.920 128 V CB 2.000 34.003 31.823 0.300 0.000 1.014 128 V HN 0.673 nan 8.190 nan 0.000 0.425 129 M N 6.734 126.618 119.600 0.472 0.000 2.634 129 M HA 0.462 4.942 4.480 -0.000 0.000 0.211 129 M C -2.313 174.129 176.300 0.237 0.000 1.019 129 M CA -1.640 53.839 55.300 0.299 0.000 0.834 129 M CB 1.546 34.176 32.600 0.050 0.000 1.376 129 M HN 0.406 nan 8.290 nan 0.000 0.465 130 P HA 0.190 nan 4.420 nan 0.000 0.261 130 P C 0.326 177.793 177.300 0.277 0.000 1.352 130 P CA 0.253 63.538 63.100 0.308 0.000 0.891 130 P CB 0.438 32.401 31.700 0.437 0.000 1.383 131 E N 0.755 121.069 120.200 0.189 0.000 2.068 131 E HA -0.198 4.152 4.350 -0.000 0.000 0.207 131 E C 1.943 178.502 176.600 -0.068 0.000 1.032 131 E CA 1.534 57.903 56.400 -0.052 0.000 0.839 131 E CB -1.141 28.569 29.700 0.016 0.000 0.758 131 E HN 0.252 nan 8.360 nan 0.000 0.457 132 L N 0.304 121.532 121.223 0.007 0.000 2.083 132 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 132 L C 2.490 179.343 176.870 -0.029 0.000 1.083 132 L CA 1.199 56.045 54.840 0.009 0.000 0.752 132 L CB -0.363 41.740 42.059 0.074 0.000 0.899 132 L HN 0.119 nan 8.230 nan 0.000 0.433 133 K N -0.689 119.678 120.400 -0.055 0.000 2.152 133 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 133 K C 1.637 178.041 176.600 -0.326 0.000 1.048 133 K CA 1.169 57.348 56.287 -0.179 0.000 0.933 133 K CB 0.055 32.424 32.500 -0.218 0.000 0.721 133 K HN 0.448 nan 8.250 nan 0.000 0.447 134 H N -1.401 117.616 119.070 -0.087 0.000 2.551 134 H HA 0.134 4.690 4.556 -0.000 0.000 0.271 134 H C 0.778 176.006 175.328 -0.167 0.000 0.984 134 H CA 0.741 56.708 56.048 -0.134 0.000 1.164 134 H CB 1.001 30.631 29.762 -0.220 0.000 1.437 134 H HN 0.477 nan 8.280 nan 0.000 0.550 135 G N 1.633 110.397 108.800 -0.061 0.000 2.160 135 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 135 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 135 G C -0.110 174.738 174.900 -0.086 0.000 1.022 135 G CA -0.068 45.000 45.100 -0.053 0.000 0.741 135 G HN 0.178 nan 8.290 nan 0.000 0.508 136 I N 1.044 121.519 120.570 -0.157 0.000 2.377 136 I HA 0.524 4.694 4.170 -0.000 0.000 0.293 136 I C 1.276 177.370 176.117 -0.039 0.000 0.987 136 I CA -0.839 60.358 61.300 -0.172 0.000 1.185 136 I CB 0.915 38.620 38.000 -0.492 0.000 1.341 136 I HN 0.169 nan 8.210 nan 0.000 0.455 137 G N 3.831 112.667 108.800 0.060 0.000 2.432 137 G HA2 0.125 4.085 3.960 -0.000 0.000 0.239 137 G HA3 0.125 4.085 3.960 -0.000 0.000 0.239 137 G C 0.301 175.271 174.900 0.117 0.000 1.291 137 G CA -0.161 45.007 45.100 0.112 0.000 0.863 137 G HN 0.805 nan 8.290 nan 0.000 0.560 138 C N 2.483 121.836 119.300 0.088 0.000 2.849 138 C HA 0.391 4.851 4.460 -0.000 0.000 0.271 138 C C 2.343 177.361 174.990 0.047 0.000 1.519 138 C CA 0.069 59.127 59.018 0.066 0.000 1.783 138 C CB -1.506 26.247 27.740 0.022 0.000 2.869 138 C HN 0.890 nan 8.230 nan 0.000 0.527 139 S N -0.181 115.565 115.700 0.077 0.000 2.402 139 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 139 S C 1.582 176.212 174.600 0.049 0.000 1.021 139 S CA 1.761 59.998 58.200 0.061 0.000 0.974 139 S CB -0.398 62.851 63.200 0.082 0.000 0.800 139 S HN 0.428 nan 8.310 nan 0.000 0.484 140 V N 2.247 122.194 119.914 0.055 0.000 2.323 140 V HA 0.029 4.149 4.120 -0.000 0.000 0.244 140 V C 2.970 179.095 176.094 0.051 0.000 1.041 140 V CA 1.775 64.106 62.300 0.052 0.000 1.025 140 V CB -1.625 30.221 31.823 0.039 0.000 0.656 140 V HN 0.639 nan 8.190 nan 0.000 0.451 141 G N -0.380 108.440 108.800 0.034 0.000 2.442 141 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 141 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 141 G C 1.738 176.585 174.900 -0.089 0.000 1.141 141 G CA 1.104 46.180 45.100 -0.041 0.000 0.763 141 G HN 0.599 nan 8.290 nan 0.000 0.554 142 A N 1.160 123.939 122.820 -0.067 0.000 1.898 142 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 142 A C 2.828 180.401 177.584 -0.020 0.000 1.181 142 A CA 2.123 54.106 52.037 -0.089 0.000 0.620 142 A CB -0.789 18.160 19.000 -0.084 0.000 0.819 142 A HN 0.755 nan 8.150 nan 0.000 0.442 143 A N 0.003 122.840 122.820 0.029 0.000 1.908 143 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 143 A C 2.139 179.789 177.584 0.110 0.000 1.181 143 A CA 1.605 53.688 52.037 0.076 0.000 0.627 143 A CB -0.598 18.444 19.000 0.069 0.000 0.818 143 A HN 0.504 nan 8.150 nan 0.000 0.445 144 I N -1.262 119.365 120.570 0.095 0.000 2.202 144 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 144 I C 2.391 178.583 176.117 0.124 0.000 1.091 144 I CA 1.038 62.433 61.300 0.158 0.000 1.368 144 I CB -0.231 37.832 38.000 0.105 0.000 1.058 144 I HN 0.312 nan 8.210 nan 0.000 0.410 145 L N 0.994 122.228 121.223 0.017 0.000 2.109 145 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 145 L C 2.343 179.233 176.870 0.034 0.000 1.086 145 L CA 1.787 56.621 54.840 -0.010 0.000 0.760 145 L CB -1.194 40.747 42.059 -0.196 0.000 0.910 145 L HN 0.169 nan 8.230 nan 0.000 0.437 146 G N -1.411 107.405 108.800 0.027 0.000 2.422 146 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 146 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 146 G C 1.603 176.540 174.900 0.061 0.000 1.146 146 G CA 0.850 45.988 45.100 0.064 0.000 0.769 146 G HN 0.430 nan 8.290 nan 0.000 0.547 147 F N 2.461 122.367 119.950 -0.074 0.000 2.113 147 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 147 F C 3.074 178.715 175.800 -0.265 0.000 1.103 147 F CA 2.383 60.273 58.000 -0.184 0.000 1.248 147 F CB -0.429 38.391 39.000 -0.299 0.000 0.999 147 F HN 0.208 nan 8.300 nan 0.000 0.475 148 T N -2.929 111.569 114.554 -0.092 0.000 2.812 148 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 148 T C 1.214 175.688 174.700 -0.378 0.000 1.042 148 T CA 1.900 63.885 62.100 -0.191 0.000 1.140 148 T CB -0.585 68.356 68.868 0.120 0.000 0.870 148 T HN 0.448 nan 8.240 nan 0.000 0.445 149 H N 0.664 119.666 119.070 -0.113 0.000 2.923 149 H HA 0.552 5.108 4.556 -0.000 0.000 0.268 149 H C 1.096 176.386 175.328 -0.064 0.000 1.148 149 H CA 0.072 56.072 56.048 -0.079 0.000 1.146 149 H CB 0.719 30.444 29.762 -0.063 0.000 1.607 149 H HN 0.764 nan 8.280 nan 0.000 0.566 150 G N 0.106 108.904 108.800 -0.004 0.000 2.746 150 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.685 150 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.685 150 G C 0.300 175.256 174.900 0.093 0.000 1.350 150 G CA -0.127 44.991 45.100 0.030 0.000 0.837 150 G HN 0.234 nan 8.290 nan 0.000 0.564 151 F N 1.528 121.465 119.950 -0.021 0.000 2.113 151 F HA -0.005 4.522 4.527 -0.000 0.000 0.297 151 F C 2.939 178.738 175.800 -0.002 0.000 1.103 151 F CA 2.832 60.825 58.000 -0.012 0.000 1.248 151 F CB -0.295 38.703 39.000 -0.003 0.000 0.999 151 F HN 0.780 nan 8.300 nan 0.000 0.475 152 S N -1.578 114.169 115.700 0.078 0.000 2.406 152 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 152 S C 1.929 176.509 174.600 -0.034 0.000 1.020 152 S CA 1.370 59.569 58.200 -0.002 0.000 0.965 152 S CB -1.087 62.180 63.200 0.112 0.000 0.798 152 S HN 0.393 nan 8.310 nan 0.000 0.488 153 T N 3.046 117.605 114.554 0.008 0.000 2.708 153 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 153 T C 1.837 176.446 174.700 -0.152 0.000 1.037 153 T CA 1.560 63.663 62.100 0.005 0.000 1.146 153 T CB -0.438 68.476 68.868 0.077 0.000 0.865 153 T HN 0.355 nan 8.240 nan 0.000 0.435 154 M N 1.314 120.802 119.600 -0.187 0.000 2.080 154 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 154 M C 2.186 178.255 176.300 -0.384 0.000 1.068 154 M CA 1.771 56.904 55.300 -0.279 0.000 1.109 154 M CB -0.788 31.668 32.600 -0.240 0.000 1.342 154 M HN 0.288 nan 8.290 nan 0.000 0.405 155 Q N -0.088 119.440 119.800 -0.454 0.000 2.077 155 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 155 Q C 2.030 177.878 176.000 -0.254 0.000 0.989 155 Q CA 2.295 57.798 55.803 -0.499 0.000 0.853 155 Q CB -0.299 28.236 28.738 -0.339 0.000 0.907 155 Q HN 0.661 nan 8.270 nan 0.000 0.418 156 E N 0.467 120.607 120.200 -0.101 0.000 2.058 156 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 156 E C 1.936 178.530 176.600 -0.010 0.000 0.997 156 E CA 0.989 57.404 56.400 0.024 0.000 0.801 156 E CB -0.038 29.726 29.700 0.107 0.000 0.746 156 E HN 0.317 nan 8.360 nan 0.000 0.450 157 I N 1.203 121.693 120.570 -0.133 0.000 2.202 157 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 157 I C 2.592 178.650 176.117 -0.098 0.000 1.091 157 I CA 1.093 62.315 61.300 -0.131 0.000 1.368 157 I CB -0.308 37.530 38.000 -0.271 0.000 1.058 157 I HN 0.309 nan 8.210 nan 0.000 0.410 158 I N -2.409 118.022 120.570 -0.231 0.000 2.676 158 I HA -0.212 3.958 4.170 -0.000 0.000 0.259 158 I C 1.985 178.033 176.117 -0.116 0.000 1.194 158 I CA 1.473 62.637 61.300 -0.226 0.000 1.473 158 I CB -0.411 37.371 38.000 -0.363 0.000 1.096 158 I HN 0.074 nan 8.210 nan 0.000 0.443 159 Y N 1.301 121.584 120.300 -0.029 0.000 2.503 159 Y HA 0.184 4.734 4.550 -0.000 0.000 0.278 159 Y C 2.455 178.356 175.900 0.003 0.000 1.111 159 Y CA 0.330 58.420 58.100 -0.017 0.000 1.270 159 Y CB -0.444 37.999 38.460 -0.029 0.000 1.063 159 Y HN 0.278 nan 8.280 nan 0.000 0.548 160 Q N -1.690 118.207 119.800 0.162 0.000 2.302 160 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 160 Q C 0.767 176.830 176.000 0.105 0.000 0.936 160 Q CA 0.820 56.695 55.803 0.121 0.000 0.886 160 Q CB 0.155 28.964 28.738 0.119 0.000 0.986 160 Q HN 0.347 nan 8.270 nan 0.000 0.487 161 C N 2.351 121.715 119.300 0.107 0.000 4.235 161 C HA -0.172 4.288 4.460 -0.000 0.000 0.301 161 C C 0.150 175.219 174.990 0.131 0.000 1.409 161 C CA 0.328 59.417 59.018 0.118 0.000 2.024 161 C CB -2.620 25.172 27.740 0.087 0.000 1.286 161 C HN 0.488 nan 8.230 nan 0.000 0.746 162 Q N -0.212 119.675 119.800 0.144 0.000 2.214 162 Q HA 0.466 4.806 4.340 -0.000 0.000 0.251 162 Q C 0.303 176.410 176.000 0.178 0.000 0.936 162 Q CA -0.247 55.644 55.803 0.145 0.000 0.894 162 Q CB 1.275 30.095 28.738 0.137 0.000 1.252 162 Q HN 0.486 nan 8.270 nan 0.000 0.448 163 S N 1.761 117.562 115.700 0.169 0.000 2.488 163 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 163 S C -0.291 174.408 174.600 0.165 0.000 1.259 163 S CA -0.280 58.033 58.200 0.189 0.000 1.061 163 S CB -0.011 63.306 63.200 0.194 0.000 0.910 163 S HN 0.304 nan 8.310 nan 0.000 0.491 164 L N 5.082 126.411 121.223 0.176 0.000 2.259 164 L HA 0.321 4.661 4.340 -0.000 0.000 0.288 164 L C 0.393 177.333 176.870 0.116 0.000 1.051 164 L CA -0.972 53.962 54.840 0.156 0.000 0.824 164 L CB 0.332 42.493 42.059 0.170 0.000 1.206 164 L HN 0.580 nan 8.230 nan 0.000 0.429 165 D N 2.517 122.964 120.400 0.078 0.000 2.398 165 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 165 D C 1.105 177.425 176.300 0.034 0.000 1.227 165 D CA -0.188 53.838 54.000 0.044 0.000 0.980 165 D CB 1.072 41.887 40.800 0.025 0.000 1.106 165 D HN 0.365 nan 8.370 nan 0.000 0.493 166 A N 0.120 122.950 122.820 0.017 0.000 1.883 166 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 166 A C -0.336 177.243 177.584 -0.009 0.000 1.186 166 A CA 1.760 53.802 52.037 0.009 0.000 0.624 166 A CB -1.878 17.124 19.000 0.002 0.000 0.822 166 A HN 0.587 nan 8.150 nan 0.000 0.444 167 P HA -0.182 nan 4.420 nan 0.000 0.216 167 P C 1.681 178.954 177.300 -0.046 0.000 1.153 167 P CA 1.713 64.797 63.100 -0.026 0.000 0.858 167 P CB -0.063 31.623 31.700 -0.023 0.000 0.789 168 R N -0.688 119.792 120.500 -0.034 0.000 2.092 168 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 168 R C 1.992 178.280 176.300 -0.019 0.000 1.119 168 R CA 1.582 57.645 56.100 -0.060 0.000 0.970 168 R CB -1.327 28.981 30.300 0.013 0.000 0.864 168 R HN 0.154 nan 8.270 nan 0.000 0.440 169 C N -1.049 118.253 119.300 0.003 0.000 2.440 169 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 169 C C 2.530 177.493 174.990 -0.045 0.000 1.295 169 C CA 0.414 59.399 59.018 -0.055 0.000 1.738 169 C CB -0.659 26.956 27.740 -0.207 0.000 1.987 169 C HN 0.303 nan 8.230 nan 0.000 0.492 170 V N 1.293 121.182 119.914 -0.042 0.000 2.295 170 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 170 V C 2.236 178.313 176.094 -0.029 0.000 1.049 170 V CA 2.613 64.896 62.300 -0.029 0.000 1.024 170 V CB -0.763 31.044 31.823 -0.027 0.000 0.648 170 V HN 0.517 nan 8.190 nan 0.000 0.447 171 D N -1.038 119.316 120.400 -0.076 0.000 2.149 171 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 171 D C 1.841 178.077 176.300 -0.107 0.000 0.990 171 D CA 1.515 55.438 54.000 -0.129 0.000 0.839 171 D CB -0.156 40.504 40.800 -0.233 0.000 0.948 171 D HN 0.532 nan 8.370 nan 0.000 0.460 172 Y N 0.063 120.345 120.300 -0.030 0.000 2.561 172 Y HA 0.219 4.769 4.550 -0.000 0.000 0.291 172 Y C 1.098 177.028 175.900 0.049 0.000 1.141 172 Y CA 0.643 58.736 58.100 -0.013 0.000 1.303 172 Y CB -0.064 38.346 38.460 -0.084 0.000 1.015 172 Y HN -0.075 nan 8.280 nan 0.000 0.547 173 R N -0.152 120.443 120.500 0.159 0.000 3.423 173 R HA -0.228 4.112 4.340 -0.000 0.000 0.271 173 R C 0.262 176.687 176.300 0.209 0.000 1.093 173 R CA 0.132 56.315 56.100 0.138 0.000 0.730 173 R CB -1.615 28.760 30.300 0.125 0.000 1.190 173 R HN 0.415 nan 8.270 nan 0.000 0.437 174 L N -0.355 120.894 121.223 0.043 0.000 2.313 174 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 174 L C 1.035 177.813 176.870 -0.153 0.000 1.119 174 L CA 0.951 55.708 54.840 -0.138 0.000 0.809 174 L CB 0.306 42.022 42.059 -0.571 0.000 0.933 174 L HN 0.251 nan 8.230 nan 0.000 0.449 175 V N -5.177 114.673 119.914 -0.107 0.000 3.102 175 V HA 0.390 4.510 4.120 -0.000 0.000 0.312 175 V C -0.204 175.887 176.094 -0.005 0.000 1.135 175 V CA -0.832 61.432 62.300 -0.059 0.000 1.022 175 V CB 1.866 33.643 31.823 -0.078 0.000 1.056 175 V HN 0.047 nan 8.190 nan 0.000 0.436 176 N N 0.260 118.966 118.700 0.011 0.000 2.388 176 N HA 0.253 4.993 4.740 -0.000 0.000 0.176 176 N C 0.141 175.658 175.510 0.012 0.000 1.062 176 N CA 0.078 53.140 53.050 0.021 0.000 0.895 176 N CB 0.428 38.937 38.487 0.037 0.000 1.018 176 N HN 0.786 nan 8.380 nan 0.000 0.456 177 Q N 0.132 119.934 119.800 0.004 0.000 2.391 177 Q HA 0.494 4.834 4.340 -0.000 0.000 0.279 177 Q C -1.876 174.121 176.000 -0.004 0.000 1.028 177 Q CA -0.624 55.179 55.803 -0.000 0.000 0.836 177 Q CB 3.307 32.044 28.738 -0.001 0.000 1.414 177 Q HN -0.141 nan 8.270 nan 0.000 0.397 178 V N 2.536 122.447 119.914 -0.005 0.000 2.487 178 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 178 V C -0.387 175.703 176.094 -0.006 0.000 1.028 178 V CA -0.532 61.766 62.300 -0.005 0.000 0.860 178 V CB 1.564 33.384 31.823 -0.005 0.000 0.991 178 V HN 0.606 nan 8.190 nan 0.000 0.427 179 V N 1.409 121.319 119.914 -0.007 0.000 3.182 179 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 179 V C -0.571 175.519 176.094 -0.006 0.000 1.240 179 V CA -1.118 61.177 62.300 -0.008 0.000 1.063 179 V CB 2.061 33.875 31.823 -0.014 0.000 1.076 179 V HN 0.608 nan 8.190 nan 0.000 0.446 180 E N 0.922 121.120 120.200 -0.005 0.000 2.398 180 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 180 E C 1.294 177.897 176.600 0.004 0.000 1.046 180 E CA 0.804 57.203 56.400 -0.001 0.000 0.908 180 E CB 1.228 30.928 29.700 0.000 0.000 0.963 180 E HN 0.778 nan 8.360 nan 0.000 0.431 181 S N 1.289 116.997 115.700 0.013 0.000 2.381 181 S HA -0.268 4.201 4.470 -0.000 0.000 0.230 181 S C 1.774 176.395 174.600 0.036 0.000 1.052 181 S CA 1.831 60.052 58.200 0.035 0.000 1.068 181 S CB -0.398 62.825 63.200 0.039 0.000 0.918 181 S HN 0.661 nan 8.310 nan 0.000 0.448 182 S N 1.440 117.154 115.700 0.023 0.000 2.474 182 S HA 0.205 4.675 4.470 -0.000 0.000 0.235 182 S C 1.582 176.181 174.600 -0.001 0.000 0.997 182 S CA 0.628 58.839 58.200 0.018 0.000 0.949 182 S CB -0.252 62.957 63.200 0.014 0.000 0.766 182 S HN 0.558 nan 8.310 nan 0.000 0.517 183 A N 0.463 123.277 122.820 -0.010 0.000 2.303 183 A HA 0.517 4.837 4.320 -0.000 0.000 0.217 183 A C 1.759 179.314 177.584 -0.048 0.000 1.205 183 A CA 0.027 52.049 52.037 -0.024 0.000 0.875 183 A CB -0.352 18.639 19.000 -0.016 0.000 0.910 183 A HN 0.424 nan 8.150 nan 0.000 0.501 184 L N -0.408 120.781 121.223 -0.056 0.000 1.994 184 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 184 L C 2.124 178.886 176.870 -0.180 0.000 1.071 184 L CA 2.048 56.836 54.840 -0.087 0.000 0.745 184 L CB -0.511 41.521 42.059 -0.044 0.000 0.892 184 L HN 0.338 nan 8.230 nan 0.000 0.431 185 L N -0.494 120.545 121.223 -0.308 0.000 2.046 185 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 185 L C 2.054 178.797 176.870 -0.213 0.000 1.077 185 L CA 1.847 56.423 54.840 -0.440 0.000 0.747 185 L CB -1.096 40.590 42.059 -0.620 0.000 0.896 185 L HN 0.311 nan 8.230 nan 0.000 0.432 186 D N -0.241 120.080 120.400 -0.132 0.000 2.117 186 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 186 D C 2.181 178.451 176.300 -0.049 0.000 0.987 186 D CA 1.433 55.394 54.000 -0.065 0.000 0.829 186 D CB -0.003 40.774 40.800 -0.039 0.000 0.961 186 D HN 0.491 nan 8.370 nan 0.000 0.460 187 A N 0.763 123.548 122.820 -0.058 0.000 1.933 187 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 187 A C 2.277 179.834 177.584 -0.046 0.000 1.175 187 A CA 2.089 54.102 52.037 -0.040 0.000 0.628 187 A CB -0.547 18.431 19.000 -0.037 0.000 0.814 187 A HN 0.239 nan 8.150 nan 0.000 0.444 188 A N -0.016 122.758 122.820 -0.076 0.000 1.873 188 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 188 A C 2.096 179.634 177.584 -0.076 0.000 1.186 188 A CA 1.400 53.392 52.037 -0.076 0.000 0.616 188 A CB -0.594 18.342 19.000 -0.107 0.000 0.823 188 A HN 0.465 nan 8.150 nan 0.000 0.442 189 I N -0.207 120.311 120.570 -0.086 0.000 2.208 189 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 189 I C 2.613 178.701 176.117 -0.049 0.000 1.097 189 I CA 1.790 63.029 61.300 -0.102 0.000 1.363 189 I CB -0.643 37.323 38.000 -0.057 0.000 1.051 189 I HN 0.263 nan 8.210 nan 0.000 0.413 190 T N -0.019 114.554 114.554 0.031 0.000 2.652 190 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 190 T C 1.917 176.633 174.700 0.026 0.000 1.039 190 T CA 1.241 63.387 62.100 0.076 0.000 1.153 190 T CB -0.211 68.677 68.868 0.034 0.000 0.863 190 T HN 0.274 nan 8.240 nan 0.000 0.428 191 Q N 0.692 120.480 119.800 -0.020 0.000 2.124 191 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 191 Q C 2.668 178.612 176.000 -0.092 0.000 0.977 191 Q CA 1.533 57.310 55.803 -0.042 0.000 0.850 191 Q CB -0.877 27.845 28.738 -0.027 0.000 0.901 191 Q HN 0.595 nan 8.270 nan 0.000 0.429 192 A N 0.591 123.342 122.820 -0.115 0.000 1.933 192 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 192 A C 1.869 179.319 177.584 -0.224 0.000 1.175 192 A CA 1.439 53.367 52.037 -0.180 0.000 0.628 192 A CB -0.651 18.228 19.000 -0.203 0.000 0.814 192 A HN 0.358 nan 8.150 nan 0.000 0.444 193 H N -0.717 118.284 119.070 -0.115 0.000 2.357 193 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 193 H C 2.349 177.572 175.328 -0.176 0.000 1.082 193 H CA 1.682 57.659 56.048 -0.119 0.000 1.342 193 H CB -0.468 29.247 29.762 -0.079 0.000 1.389 193 H HN 0.280 nan 8.280 nan 0.000 0.511 194 V N 1.137 121.007 119.914 -0.073 0.000 2.295 194 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 194 V C 2.626 178.378 176.094 -0.571 0.000 1.049 194 V CA 1.793 63.970 62.300 -0.204 0.000 1.024 194 V CB -0.454 31.290 31.823 -0.132 0.000 0.648 194 V HN 0.340 nan 8.190 nan 0.000 0.447 195 M N -0.556 118.665 119.600 -0.631 0.000 2.254 195 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 195 M C 2.281 178.156 176.300 -0.707 0.000 1.066 195 M CA 1.556 56.269 55.300 -0.980 0.000 1.123 195 M CB -0.470 31.815 32.600 -0.525 0.000 1.388 195 M HN 0.389 nan 8.290 nan 0.000 0.425 196 A N 0.455 123.029 122.820 -0.411 0.000 2.019 196 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 196 A C 2.240 179.731 177.584 -0.155 0.000 1.164 196 A CA 1.934 53.819 52.037 -0.252 0.000 0.644 196 A CB -0.737 18.176 19.000 -0.145 0.000 0.805 196 A HN 0.581 nan 8.150 nan 0.000 0.449 197 S N -1.519 114.084 115.700 -0.162 0.000 2.522 197 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 197 S C 0.301 174.967 174.600 0.110 0.000 0.986 197 S CA -0.233 57.952 58.200 -0.026 0.000 0.929 197 S CB -0.501 62.693 63.200 -0.010 0.000 0.769 197 S HN 0.363 nan 8.310 nan 0.000 0.529 198 Y N 3.440 123.728 120.300 -0.021 0.000 2.544 198 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 198 Y C -2.286 173.637 175.900 0.037 0.000 1.136 198 Y CA -3.266 54.848 58.100 0.024 0.000 1.417 198 Y CB -1.023 37.473 38.460 0.059 0.000 1.229 198 Y HN 0.134 nan 8.280 nan 0.000 0.532 199 P HA -0.047 nan 4.420 nan 0.000 0.260 199 P C 0.227 177.627 177.300 0.167 0.000 1.172 199 P CA 0.636 63.818 63.100 0.138 0.000 0.760 199 P CB 0.757 32.518 31.700 0.102 0.000 0.773 200 A N 3.424 126.321 122.820 0.129 0.000 1.930 200 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 200 A C 2.385 180.072 177.584 0.171 0.000 1.175 200 A CA 1.999 54.125 52.037 0.149 0.000 0.627 200 A CB -1.261 17.794 19.000 0.091 0.000 0.815 200 A HN 0.535 nan 8.150 nan 0.000 0.443 201 S N 0.020 115.790 115.700 0.118 0.000 2.348 201 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 201 S C 2.202 176.858 174.600 0.092 0.000 1.033 201 S CA 1.782 60.037 58.200 0.091 0.000 1.010 201 S CB -0.549 62.688 63.200 0.062 0.000 0.891 201 S HN 0.867 nan 8.310 nan 0.000 0.442 202 A N 0.304 123.182 122.820 0.097 0.000 1.933 202 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 202 A C 2.029 179.666 177.584 0.087 0.000 1.175 202 A CA 1.516 53.597 52.037 0.072 0.000 0.628 202 A CB -1.071 17.965 19.000 0.060 0.000 0.814 202 A HN 0.688 nan 8.150 nan 0.000 0.444 203 F N 0.403 120.386 119.950 0.056 0.000 2.084 203 F HA -0.125 4.402 4.527 -0.000 0.000 0.296 203 F C 1.989 177.825 175.800 0.060 0.000 1.111 203 F CA 1.756 59.804 58.000 0.079 0.000 1.224 203 F CB -0.220 38.861 39.000 0.136 0.000 0.991 203 F HN 0.167 nan 8.300 nan 0.000 0.471 204 I N 0.568 121.268 120.570 0.216 0.000 2.163 204 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 204 I C 2.123 178.233 176.117 -0.011 0.000 1.085 204 I CA 1.531 62.903 61.300 0.121 0.000 1.347 204 I CB -0.587 37.495 38.000 0.137 0.000 1.044 204 I HN 0.230 nan 8.210 nan 0.000 0.408 205 N N 0.048 118.744 118.700 -0.007 0.000 2.188 205 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 205 N C 1.820 177.288 175.510 -0.070 0.000 1.018 205 N CA 1.861 54.895 53.050 -0.027 0.000 0.858 205 N CB -0.420 38.064 38.487 -0.005 0.000 0.989 205 N HN 0.371 nan 8.380 nan 0.000 0.426 206 T N 1.472 115.953 114.554 -0.122 0.000 2.737 206 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 206 T C 1.950 176.526 174.700 -0.206 0.000 1.038 206 T CA 1.079 63.082 62.100 -0.162 0.000 1.144 206 T CB -0.023 68.725 68.868 -0.200 0.000 0.866 206 T HN 0.294 nan 8.240 nan 0.000 0.434 207 K N 0.984 121.177 120.400 -0.346 0.000 2.057 207 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 207 K C 2.524 179.058 176.600 -0.109 0.000 1.049 207 K CA 1.101 57.210 56.287 -0.297 0.000 0.931 207 K CB -0.046 32.202 32.500 -0.421 0.000 0.714 207 K HN 0.181 nan 8.250 nan 0.000 0.440 208 R N -0.091 120.363 120.500 -0.076 0.000 2.096 208 R HA -0.157 4.182 4.340 -0.000 0.000 0.240 208 R C 2.399 178.688 176.300 -0.017 0.000 1.139 208 R CA 1.556 57.638 56.100 -0.029 0.000 0.952 208 R CB -0.428 29.862 30.300 -0.018 0.000 0.854 208 R HN 0.286 nan 8.270 nan 0.000 0.436 209 A N 0.442 123.244 122.820 -0.030 0.000 1.930 209 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 209 A C 2.343 179.931 177.584 0.006 0.000 1.175 209 A CA 1.269 53.297 52.037 -0.014 0.000 0.627 209 A CB -0.394 18.590 19.000 -0.026 0.000 0.815 209 A HN 0.129 nan 8.150 nan 0.000 0.443 210 V N 0.751 120.661 119.914 -0.006 0.000 2.358 210 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 210 V C 2.084 178.246 176.094 0.112 0.000 1.047 210 V CA 2.192 64.513 62.300 0.034 0.000 1.035 210 V CB -0.850 30.971 31.823 -0.004 0.000 0.658 210 V HN 0.541 nan 8.190 nan 0.000 0.452 211 N N -0.326 118.428 118.700 0.090 0.000 2.416 211 N HA -0.054 4.686 4.740 -0.000 0.000 0.177 211 N C 1.674 177.258 175.510 0.123 0.000 1.036 211 N CA 0.615 53.748 53.050 0.140 0.000 0.901 211 N CB -0.235 38.288 38.487 0.060 0.000 0.976 211 N HN 0.498 nan 8.380 nan 0.000 0.444 212 K N 1.433 121.882 120.400 0.082 0.000 2.034 212 K HA -0.119 4.201 4.320 -0.000 0.000 0.214 212 K C -0.949 175.713 176.600 0.104 0.000 1.051 212 K CA 1.575 57.901 56.287 0.066 0.000 0.931 212 K CB -0.630 31.892 32.500 0.036 0.000 0.715 212 K HN 0.141 nan 8.250 nan 0.000 0.446 213 P HA -0.154 nan 4.420 nan 0.000 0.223 213 P C 1.223 178.562 177.300 0.065 0.000 1.151 213 P CA 0.941 64.157 63.100 0.193 0.000 0.787 213 P CB -0.081 31.788 31.700 0.282 0.000 0.788 214 F N 0.917 120.714 119.950 -0.255 0.000 2.128 214 F HA -0.029 4.498 4.527 -0.000 0.000 0.295 214 F C 2.272 177.847 175.800 -0.376 0.000 1.100 214 F CA 0.223 57.790 58.000 -0.721 0.000 1.260 214 F CB -1.140 37.613 39.000 -0.412 0.000 1.009 214 F HN -0.261 nan 8.300 nan 0.000 0.476 215 I N -0.412 120.155 120.570 -0.006 0.000 2.208 215 I HA -0.379 3.791 4.170 -0.000 0.000 0.245 215 I C 2.523 178.635 176.117 -0.008 0.000 1.097 215 I CA 1.975 63.241 61.300 -0.057 0.000 1.363 215 I CB -0.584 37.399 38.000 -0.028 0.000 1.051 215 I HN 0.192 nan 8.210 nan 0.000 0.413 216 H N 0.795 119.839 119.070 -0.044 0.000 2.357 216 H HA -0.176 4.380 4.556 -0.000 0.000 0.301 216 H C 1.980 177.288 175.328 -0.033 0.000 1.082 216 H CA 1.641 57.673 56.048 -0.028 0.000 1.342 216 H CB -0.089 29.672 29.762 -0.003 0.000 1.389 216 H HN 0.231 nan 8.280 nan 0.000 0.511 217 L N 0.100 121.256 121.223 -0.111 0.000 2.042 217 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 217 L C 2.008 178.803 176.870 -0.124 0.000 1.076 217 L CA 1.529 56.280 54.840 -0.149 0.000 0.749 217 L CB -0.512 41.437 42.059 -0.183 0.000 0.893 217 L HN 0.393 nan 8.230 nan 0.000 0.432 218 L N -0.667 120.502 121.223 -0.090 0.000 2.083 218 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 218 L C 2.675 179.485 176.870 -0.099 0.000 1.083 218 L CA 0.936 55.735 54.840 -0.068 0.000 0.752 218 L CB -0.724 41.285 42.059 -0.084 0.000 0.899 218 L HN 0.319 nan 8.230 nan 0.000 0.433 219 E N 0.110 120.229 120.200 -0.134 0.000 2.072 219 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 219 E C 2.185 178.696 176.600 -0.149 0.000 0.985 219 E CA 1.043 57.363 56.400 -0.132 0.000 0.801 219 E CB -0.172 29.458 29.700 -0.118 0.000 0.750 219 E HN 0.572 nan 8.360 nan 0.000 0.452 220 Q N -0.069 119.594 119.800 -0.228 0.000 2.124 220 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 220 Q C 2.111 178.056 176.000 -0.091 0.000 0.977 220 Q CA 1.723 57.419 55.803 -0.178 0.000 0.850 220 Q CB -0.178 28.418 28.738 -0.236 0.000 0.901 220 Q HN 0.217 nan 8.270 nan 0.000 0.429 221 T N 0.594 115.102 114.554 -0.077 0.000 2.777 221 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 221 T C 1.676 176.351 174.700 -0.042 0.000 1.040 221 T CA 0.977 63.056 62.100 -0.036 0.000 1.141 221 T CB -0.142 68.718 68.868 -0.013 0.000 0.868 221 T HN 0.264 nan 8.240 nan 0.000 0.444 222 R N 1.074 121.534 120.500 -0.068 0.000 2.080 222 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 222 R C 1.787 178.058 176.300 -0.048 0.000 1.137 222 R CA 2.052 58.105 56.100 -0.078 0.000 0.943 222 R CB -0.331 29.913 30.300 -0.094 0.000 0.846 222 R HN 0.294 nan 8.270 nan 0.000 0.431 223 D N 0.081 120.454 120.400 -0.045 0.000 2.117 223 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 223 D C 1.734 178.031 176.300 -0.004 0.000 0.982 223 D CA 1.449 55.434 54.000 -0.026 0.000 0.828 223 D CB -0.293 40.488 40.800 -0.032 0.000 0.967 223 D HN 0.392 nan 8.370 nan 0.000 0.464 224 A N 0.574 123.390 122.820 -0.005 0.000 1.855 224 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 224 A C 2.447 180.052 177.584 0.035 0.000 1.191 224 A CA 1.733 53.776 52.037 0.010 0.000 0.613 224 A CB -0.708 18.296 19.000 0.007 0.000 0.829 224 A HN 0.140 nan 8.150 nan 0.000 0.442 225 S N -0.281 115.451 115.700 0.053 0.000 2.374 225 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 225 S C 1.979 176.729 174.600 0.250 0.000 1.037 225 S CA 1.801 60.088 58.200 0.145 0.000 1.024 225 S CB -0.241 63.019 63.200 0.099 0.000 0.861 225 S HN 0.600 nan 8.310 nan 0.000 0.456 226 K N 0.784 121.259 120.400 0.125 0.000 2.155 226 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 226 K C 2.358 179.018 176.600 0.101 0.000 1.052 226 K CA 0.913 57.269 56.287 0.116 0.000 0.948 226 K CB -0.212 32.309 32.500 0.036 0.000 0.728 226 K HN 0.320 nan 8.250 nan 0.000 0.448 227 A N 1.030 123.886 122.820 0.060 0.000 1.930 227 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 227 A C 2.311 179.914 177.584 0.032 0.000 1.175 227 A CA 1.079 53.142 52.037 0.042 0.000 0.627 227 A CB -0.527 18.487 19.000 0.024 0.000 0.815 227 A HN 0.046 nan 8.150 nan 0.000 0.443 228 V N -0.187 119.725 119.914 -0.004 0.000 2.343 228 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 228 V C 2.421 178.428 176.094 -0.145 0.000 1.051 228 V CA 2.109 64.346 62.300 -0.104 0.000 1.036 228 V CB -0.896 30.812 31.823 -0.192 0.000 0.654 228 V HN 0.659 nan 8.190 nan 0.000 0.451 229 H N 0.180 119.294 119.070 0.072 0.000 2.415 229 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 229 H C 2.405 177.808 175.328 0.125 0.000 1.048 229 H CA 1.709 57.815 56.048 0.097 0.000 1.365 229 H CB -0.167 29.652 29.762 0.094 0.000 1.421 229 H HN 0.514 nan 8.280 nan 0.000 0.533 230 K N 1.566 122.085 120.400 0.199 0.000 2.057 230 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 230 K C 2.391 179.114 176.600 0.204 0.000 1.049 230 K CA 1.251 57.650 56.287 0.186 0.000 0.931 230 K CB -0.988 31.578 32.500 0.109 0.000 0.714 230 K HN 0.368 nan 8.250 nan 0.000 0.440 231 A N 0.951 123.844 122.820 0.121 0.000 1.898 231 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 231 A C 2.799 180.433 177.584 0.084 0.000 1.181 231 A CA 2.016 54.104 52.037 0.086 0.000 0.620 231 A CB -0.817 18.207 19.000 0.040 0.000 0.819 231 A HN 0.892 nan 8.150 nan 0.000 0.442 232 A N -0.999 121.874 122.820 0.088 0.000 1.902 232 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 232 A C 2.066 179.723 177.584 0.122 0.000 1.181 232 A CA 1.625 53.712 52.037 0.083 0.000 0.623 232 A CB -0.725 18.318 19.000 0.072 0.000 0.818 232 A HN 0.787 nan 8.150 nan 0.000 0.443 233 F N 0.615 120.600 119.950 0.058 0.000 2.113 233 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 233 F C 2.348 178.168 175.800 0.034 0.000 1.103 233 F CA 2.150 60.181 58.000 0.051 0.000 1.248 233 F CB -0.458 38.580 39.000 0.063 0.000 0.999 233 F HN 0.279 nan 8.300 nan 0.000 0.475 234 Q N 0.159 119.996 119.800 0.062 0.000 2.291 234 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 234 Q C 2.342 178.248 176.000 -0.156 0.000 0.976 234 Q CA 1.098 56.857 55.803 -0.074 0.000 0.875 234 Q CB -0.377 28.424 28.738 0.104 0.000 0.927 234 Q HN 0.597 nan 8.270 nan 0.000 0.450 235 A N 0.965 123.721 122.820 -0.107 0.000 1.968 235 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 235 A C 1.621 179.116 177.584 -0.148 0.000 1.169 235 A CA 1.189 53.169 52.037 -0.095 0.000 0.638 235 A CB -0.523 18.450 19.000 -0.045 0.000 0.812 235 A HN 0.335 nan 8.150 nan 0.000 0.446 236 R N 0.000 120.362 120.500 -0.230 0.000 2.786 236 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 236 R CA 0.000 55.955 56.100 -0.241 0.000 0.921 236 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 236 R HN 0.000 nan 8.270 nan 0.000 0.535