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 2j9i_1_L DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHAAAFVRFE ATDAAGASRS KSIPAQFFEK VIHARGYLED DATA SEQUENCE GEVNAGAAGA AASDIVLMPE LSTAAVAAAA AAATAAVICD GGAAAAASPR DATA SEQUENCE YIARAALAQL QAAGAAAGLL SAFIADFCIF GVPEVINSKT ISFPASTTAA DATA SEQUENCE AADQPQEAAA GGAAGAAAGA AGGAAAAGAA EICFLPEAAG AAAADNAFTL DATA SEQUENCE RTGLQEVARR YNAIASAAAA AAAAAAGAGS HSIWDVGAAG TNAFAGASGA DATA SEQUENCE RATLTGAKWL AGLLAAAAAA AAAAAAAAAA AAAAAAGAAA AAATAWGAAA DATA SEQUENCE AACALNIAAA AAAKGAQIEN KAGAAAANPY LVLAATVAAG LDGIQSAGAA DATA SEQUENCE AGAAAADAAA AAPSEIPGKM EDALAALEQD AECLKAGLGE AFIRAAVAAA DATA SEQUENCE KYELENEETD AEGNKFLEYF I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.232 63.200 0.054 0.000 0.593 2 A N 3.890 126.659 122.820 -0.085 0.000 1.940 2 A HA -0.051 4.269 4.320 0.000 0.000 0.219 2 A C 1.609 179.143 177.584 -0.083 0.000 1.176 2 A CA 2.172 54.065 52.037 -0.240 0.000 0.631 2 A CB -0.694 18.093 19.000 -0.355 0.000 0.814 2 A HN 0.827 nan 8.150 nan 0.000 0.446 3 E N -0.920 119.281 120.200 0.002 0.000 2.085 3 E HA -0.225 4.125 4.350 0.000 0.000 0.194 3 E C 1.951 178.597 176.600 0.076 0.000 0.994 3 E CA 1.425 57.853 56.400 0.047 0.000 0.801 3 E CB -0.517 29.214 29.700 0.051 0.000 0.743 3 E HN 0.847 nan 8.360 nan 0.000 0.453 4 H N 0.273 119.340 119.070 -0.005 0.000 2.353 4 H HA -0.083 4.473 4.556 0.000 0.000 0.300 4 H C 1.928 177.264 175.328 0.014 0.000 1.090 4 H CA 1.555 57.606 56.048 0.005 0.000 1.327 4 H CB 0.153 29.916 29.762 0.002 0.000 1.383 4 H HN 0.060 nan 8.280 nan 0.000 0.508 5 V N 1.475 121.326 119.914 -0.106 0.000 2.343 5 V HA -0.264 3.856 4.120 0.000 0.000 0.247 5 V C 2.947 178.995 176.094 -0.078 0.000 1.051 5 V CA 1.481 63.706 62.300 -0.125 0.000 1.036 5 V CB -0.582 31.245 31.823 0.007 0.000 0.654 5 V HN 0.347 nan 8.190 nan 0.000 0.451 6 L N 0.541 121.767 121.223 0.005 0.000 2.017 6 L HA -0.169 4.171 4.340 0.000 0.000 0.208 6 L C 2.820 179.679 176.870 -0.017 0.000 1.073 6 L CA 2.149 57.011 54.840 0.038 0.000 0.745 6 L CB -1.111 41.009 42.059 0.102 0.000 0.894 6 L HN 0.582 nan 8.230 nan 0.000 0.432 7 T N -3.268 111.269 114.554 -0.027 0.000 2.915 7 T HA -0.167 4.183 4.350 0.000 0.000 0.269 7 T C 1.818 176.480 174.700 -0.064 0.000 1.071 7 T CA 0.841 62.922 62.100 -0.032 0.000 1.132 7 T CB -0.271 68.600 68.868 0.004 0.000 0.878 7 T HN 0.174 nan 8.240 nan 0.000 0.479 8 M N 0.728 120.258 119.600 -0.116 0.000 2.202 8 M HA 0.042 4.522 4.480 0.000 0.000 0.262 8 M C 2.183 178.482 176.300 -0.002 0.000 1.063 8 M CA 1.488 56.763 55.300 -0.042 0.000 1.097 8 M CB -0.650 31.860 32.600 -0.150 0.000 1.382 8 M HN 0.275 nan 8.290 nan 0.000 0.413 9 L N -0.414 120.763 121.223 -0.077 0.000 2.083 9 L HA -0.230 4.110 4.340 0.000 0.000 0.209 9 L C 1.700 178.529 176.870 -0.068 0.000 1.083 9 L CA 1.374 56.158 54.840 -0.092 0.000 0.752 9 L CB -0.846 41.132 42.059 -0.136 0.000 0.899 9 L HN 0.390 nan 8.230 nan 0.000 0.433 10 N N -0.342 118.318 118.700 -0.067 0.000 2.173 10 N HA -0.166 4.575 4.740 0.000 0.000 0.184 10 N C 1.788 177.228 175.510 -0.116 0.000 1.025 10 N CA 0.624 53.630 53.050 -0.074 0.000 0.852 10 N CB -0.023 38.430 38.487 -0.058 0.000 0.998 10 N HN 0.276 nan 8.380 nan 0.000 0.427 11 E N 0.094 120.194 120.200 -0.167 0.000 2.160 11 E HA -0.186 4.165 4.350 0.000 0.000 0.195 11 E C 0.442 176.659 176.600 -0.638 0.000 0.991 11 E CA 1.009 57.194 56.400 -0.358 0.000 0.810 11 E CB 0.153 29.635 29.700 -0.363 0.000 0.742 11 E HN 0.545 nan 8.360 nan 0.000 0.466 12 H N -1.572 117.465 119.070 -0.054 0.000 2.674 12 H HA 0.330 4.886 4.556 0.000 0.000 0.274 12 H C 0.397 175.694 175.328 -0.051 0.000 1.121 12 H CA 0.457 56.475 56.048 -0.049 0.000 1.132 12 H CB 1.103 30.831 29.762 -0.056 0.000 1.606 12 H HN 0.197 nan 8.280 nan 0.000 0.558 13 A N 1.284 124.088 122.820 -0.026 0.000 2.715 13 A HA -0.210 4.110 4.320 0.000 0.000 0.301 13 A C 1.107 178.672 177.584 -0.031 0.000 1.515 13 A CA 0.616 52.632 52.037 -0.035 0.000 0.816 13 A CB -2.180 16.800 19.000 -0.033 0.000 1.004 13 A HN 0.579 nan 8.150 nan 0.000 0.483 14 A N -0.660 122.139 122.820 -0.035 0.000 2.515 14 A HA 0.560 4.881 4.320 0.000 0.000 0.263 14 A C 1.500 179.018 177.584 -0.110 0.000 1.096 14 A CA 0.966 52.971 52.037 -0.053 0.000 0.769 14 A CB -0.092 18.857 19.000 -0.085 0.000 1.040 14 A HN 2.000 nan 8.150 nan 0.000 0.505 15 A N 3.115 125.865 122.820 -0.116 0.000 1.975 15 A HA 0.478 4.798 4.320 0.000 0.000 0.215 15 A C 0.336 177.535 177.584 -0.642 0.000 1.170 15 A CA 0.759 52.583 52.037 -0.355 0.000 0.656 15 A CB -0.040 18.779 19.000 -0.302 0.000 0.821 15 A HN 0.737 nan 8.150 nan 0.000 0.449 16 F N -2.708 117.212 119.950 -0.050 0.000 2.643 16 F HA 0.615 5.142 4.527 0.001 0.000 0.314 16 F C -0.575 175.138 175.800 -0.145 0.000 1.096 16 F CA -1.085 56.879 58.000 -0.060 0.000 0.953 16 F CB 2.078 41.049 39.000 -0.048 0.000 1.345 16 F HN -0.212 nan 8.300 nan 0.000 0.468 17 V N 1.248 121.166 119.914 0.007 0.000 2.789 17 V HA 0.569 4.690 4.120 0.000 0.000 0.311 17 V C -0.796 175.102 176.094 -0.326 0.000 1.073 17 V CA -1.140 61.036 62.300 -0.208 0.000 0.921 17 V CB 2.345 33.924 31.823 -0.406 0.000 1.009 17 V HN 0.640 nan 8.190 nan 0.000 0.426 18 R N 3.112 123.424 120.500 -0.314 0.000 2.265 18 R HA 0.559 4.900 4.340 0.000 0.000 0.328 18 R C -1.160 174.956 176.300 -0.307 0.000 0.969 18 R CA -0.261 55.666 56.100 -0.288 0.000 0.832 18 R CB 1.197 31.419 30.300 -0.129 0.000 1.139 18 R HN 0.570 nan 8.270 nan 0.000 0.457 19 F N 1.804 121.770 119.950 0.026 0.000 2.429 19 F HA 0.191 4.718 4.527 0.000 0.000 0.348 19 F C 0.919 176.718 175.800 -0.001 0.000 1.109 19 F CA 0.019 58.029 58.000 0.017 0.000 1.232 19 F CB 0.882 39.862 39.000 -0.032 0.000 1.157 19 F HN 0.274 nan 8.300 nan 0.000 0.564 20 E N 1.549 121.860 120.200 0.185 0.000 2.314 20 E HA 0.775 5.125 4.350 0.000 0.000 0.272 20 E C -1.021 175.605 176.600 0.043 0.000 0.884 20 E CA -1.024 55.426 56.400 0.085 0.000 0.753 20 E CB 2.466 32.203 29.700 0.062 0.000 1.213 20 E HN 0.678 nan 8.360 nan 0.000 0.432 21 A N 1.404 124.216 122.820 -0.014 0.000 2.533 21 A HA 0.871 5.191 4.320 0.000 0.000 0.293 21 A C -1.103 176.396 177.584 -0.141 0.000 1.228 21 A CA -0.589 51.405 52.037 -0.071 0.000 0.689 21 A CB 2.168 21.140 19.000 -0.046 0.000 1.303 21 A HN 0.400 nan 8.150 nan 0.000 0.444 22 T N 1.241 115.702 114.554 -0.154 0.000 2.933 22 T HA 0.549 4.899 4.350 0.000 0.000 0.305 22 T C -1.258 173.423 174.700 -0.031 0.000 1.092 22 T CA -0.344 61.661 62.100 -0.159 0.000 1.008 22 T CB 1.469 70.125 68.868 -0.353 0.000 1.102 22 T HN 0.880 nan 8.240 nan 0.000 0.469 23 D N 1.121 121.530 120.400 0.016 0.000 2.423 23 D HA 0.543 5.183 4.640 0.000 0.000 0.255 23 D C 1.406 177.754 176.300 0.080 0.000 1.174 23 D CA -0.661 53.366 54.000 0.045 0.000 1.008 23 D CB 0.462 41.287 40.800 0.042 0.000 1.101 23 D HN 0.463 nan 8.370 nan 0.000 0.516 24 A N 0.049 122.914 122.820 0.076 0.000 2.019 24 A HA 0.082 4.402 4.320 0.000 0.000 0.219 24 A C 2.111 179.751 177.584 0.092 0.000 1.164 24 A CA 1.903 53.992 52.037 0.087 0.000 0.644 24 A CB -1.220 17.823 19.000 0.071 0.000 0.805 24 A HN 0.672 nan 8.150 nan 0.000 0.449 25 A N -1.820 121.049 122.820 0.082 0.000 1.929 25 A HA 0.357 4.677 4.320 0.000 0.000 0.216 25 A C 1.847 179.495 177.584 0.106 0.000 1.176 25 A CA 1.821 53.906 52.037 0.081 0.000 0.628 25 A CB -0.561 18.477 19.000 0.064 0.000 0.816 25 A HN 1.749 nan 8.150 nan 0.000 0.444 26 G N -3.196 105.684 108.800 0.134 0.000 2.200 26 G HA2 0.341 4.302 3.960 0.000 0.000 0.145 26 G HA3 0.341 4.302 3.960 0.000 0.000 0.145 26 G C 0.082 175.124 174.900 0.237 0.000 1.021 26 G CA 0.045 45.262 45.100 0.194 0.000 0.720 26 G HN 1.354 nan 8.290 nan 0.000 0.494 27 A N 0.812 123.732 122.820 0.167 0.000 2.305 27 A HA 0.833 5.153 4.320 0.000 0.000 0.322 27 A C 0.781 178.432 177.584 0.111 0.000 1.187 27 A CA 0.516 52.647 52.037 0.155 0.000 0.825 27 A CB 0.764 19.821 19.000 0.095 0.000 1.164 27 A HN 1.716 nan 8.150 nan 0.000 0.498 28 S N 2.463 118.246 115.700 0.139 0.000 2.579 28 S HA 0.604 5.074 4.470 0.000 0.000 0.275 28 S C 0.047 174.661 174.600 0.023 0.000 1.345 28 S CA -0.345 57.868 58.200 0.023 0.000 1.031 28 S CB 0.583 63.848 63.200 0.108 0.000 0.892 28 S HN 0.741 nan 8.310 nan 0.000 0.529 29 R N 0.210 120.707 120.500 -0.005 0.000 2.774 29 R HA 0.732 5.072 4.340 0.000 0.000 0.272 29 R C -1.198 175.108 176.300 0.011 0.000 1.000 29 R CA -0.684 55.420 56.100 0.006 0.000 0.906 29 R CB 2.377 32.679 30.300 0.003 0.000 1.227 29 R HN 0.945 nan 8.270 nan 0.000 0.468 30 S N 0.584 116.293 115.700 0.016 0.000 2.596 30 S HA 0.657 5.127 4.470 0.000 0.000 0.270 30 S C -1.213 173.403 174.600 0.027 0.000 1.155 30 S CA -1.105 57.112 58.200 0.028 0.000 0.827 30 S CB 2.659 65.867 63.200 0.013 0.000 1.130 30 S HN 0.540 nan 8.310 nan 0.000 0.467 31 K N 0.320 120.752 120.400 0.054 0.000 2.533 31 K HA 0.817 5.137 4.320 0.000 0.000 0.272 31 K C -1.386 175.225 176.600 0.018 0.000 0.985 31 K CA -0.809 55.507 56.287 0.049 0.000 0.876 31 K CB 2.285 34.837 32.500 0.087 0.000 1.452 31 K HN 0.980 nan 8.250 nan 0.000 0.439 32 S N 0.312 115.996 115.700 -0.027 0.000 2.570 32 S HA 0.810 5.280 4.470 0.000 0.000 0.270 32 S C -0.860 173.717 174.600 -0.039 0.000 1.149 32 S CA -0.931 57.206 58.200 -0.105 0.000 0.837 32 S CB 1.192 64.322 63.200 -0.116 0.000 1.124 32 S HN 0.660 nan 8.310 nan 0.000 0.465 33 I N -3.011 117.563 120.570 0.006 0.000 3.102 33 I HA 0.703 4.873 4.170 0.000 0.000 0.310 33 I C -3.276 173.054 176.117 0.355 0.000 1.246 33 I CA -3.101 58.270 61.300 0.118 0.000 0.979 33 I CB 1.806 39.765 38.000 -0.069 0.000 1.267 33 I HN 0.333 nan 8.210 nan 0.000 0.451 34 P HA 0.054 nan 4.420 nan 0.000 0.265 34 P C 0.441 177.916 177.300 0.293 0.000 1.187 34 P CA 0.161 63.383 63.100 0.203 0.000 0.766 34 P CB 0.858 32.679 31.700 0.201 0.000 0.820 35 A N 3.173 126.015 122.820 0.038 0.000 2.070 35 A HA -0.228 4.093 4.320 0.000 0.000 0.220 35 A C 1.878 179.584 177.584 0.204 0.000 1.159 35 A CA 1.374 53.432 52.037 0.036 0.000 0.656 35 A CB -0.961 17.942 19.000 -0.162 0.000 0.800 35 A HN 0.623 nan 8.150 nan 0.000 0.453 36 Q N -1.523 118.346 119.800 0.116 0.000 2.291 36 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 36 Q C 1.189 177.210 176.000 0.035 0.000 0.976 36 Q CA 1.202 57.012 55.803 0.011 0.000 0.875 36 Q CB -0.295 28.353 28.738 -0.151 0.000 0.927 36 Q HN 0.800 nan 8.270 nan 0.000 0.450 37 F N -0.684 119.411 119.950 0.241 0.000 2.604 37 F HA -0.024 4.503 4.527 0.000 0.000 0.298 37 F C 0.409 176.322 175.800 0.188 0.000 1.131 37 F CA 0.073 58.201 58.000 0.214 0.000 1.457 37 F CB 0.163 39.309 39.000 0.243 0.000 1.095 37 F HN -0.071 nan 8.300 nan 0.000 0.574 38 F N 1.649 121.753 119.950 0.257 0.000 2.502 38 F HA 0.228 4.755 4.527 0.000 0.000 0.371 38 F C 0.413 176.250 175.800 0.061 0.000 1.083 38 F CA -0.209 57.903 58.000 0.186 0.000 1.174 38 F CB -0.169 38.952 39.000 0.203 0.000 1.096 38 F HN -0.006 nan 8.300 nan 0.000 0.545 39 E N 1.888 122.073 120.200 -0.025 0.000 2.449 39 E HA 0.234 4.584 4.350 0.000 0.000 0.278 39 E C 0.321 176.730 176.600 -0.318 0.000 0.992 39 E CA -0.933 55.417 56.400 -0.084 0.000 0.807 39 E CB 1.849 31.512 29.700 -0.061 0.000 1.350 39 E HN 0.374 nan 8.360 nan 0.000 0.462 40 K N 0.067 120.383 120.400 -0.141 0.000 2.211 40 K HA -0.131 4.189 4.320 0.000 0.000 0.204 40 K C 1.783 178.284 176.600 -0.165 0.000 1.047 40 K CA 1.099 57.343 56.287 -0.073 0.000 0.935 40 K CB -0.073 32.448 32.500 0.035 0.000 0.728 40 K HN 0.170 nan 8.250 nan 0.000 0.452 41 V N 2.226 122.020 119.914 -0.200 0.000 2.358 41 V HA -0.228 3.892 4.120 0.000 0.000 0.246 41 V C 2.220 178.159 176.094 -0.259 0.000 1.047 41 V CA 1.852 64.041 62.300 -0.185 0.000 1.035 41 V CB -0.627 31.094 31.823 -0.170 0.000 0.658 41 V HN 0.387 nan 8.190 nan 0.000 0.452 42 I N -1.072 119.251 120.570 -0.410 0.000 2.614 42 I HA -0.217 3.953 4.170 0.000 0.000 0.258 42 I C 2.193 178.177 176.117 -0.223 0.000 1.189 42 I CA 1.763 62.788 61.300 -0.458 0.000 1.462 42 I CB -1.020 36.587 38.000 -0.654 0.000 1.092 42 I HN 0.357 nan 8.210 nan 0.000 0.442 43 H N 1.105 120.134 119.070 -0.069 0.000 2.545 43 H HA 0.213 4.769 4.556 0.000 0.000 0.282 43 H C 1.960 177.272 175.328 -0.027 0.000 1.020 43 H CA 0.492 56.533 56.048 -0.011 0.000 1.243 43 H CB 0.205 29.983 29.762 0.027 0.000 1.377 43 H HN 0.576 nan 8.280 nan 0.000 0.581 44 A N 0.031 122.867 122.820 0.026 0.000 2.340 44 A HA 0.223 4.543 4.320 0.000 0.000 0.213 44 A C 1.713 179.264 177.584 -0.056 0.000 1.299 44 A CA -0.291 51.743 52.037 -0.006 0.000 0.994 44 A CB 0.659 19.657 19.000 -0.003 0.000 1.132 44 A HN 0.170 nan 8.150 nan 0.000 0.519 45 R N -0.897 119.538 120.500 -0.108 0.000 2.531 45 R HA 0.354 4.694 4.340 0.000 0.000 0.316 45 R C 1.140 177.326 176.300 -0.189 0.000 0.955 45 R CA 0.362 56.378 56.100 -0.140 0.000 1.120 45 R CB 0.785 30.993 30.300 -0.153 0.000 1.361 45 R HN 0.566 nan 8.270 nan 0.000 0.534 46 G N 1.506 110.179 108.800 -0.212 0.000 2.578 46 G HA2 -0.348 3.612 3.960 0.000 0.000 0.275 46 G HA3 -0.348 3.612 3.960 0.000 0.000 0.275 46 G C -0.787 173.847 174.900 -0.442 0.000 1.271 46 G CA -0.047 44.909 45.100 -0.240 0.000 0.941 46 G HN 0.274 nan 8.290 nan 0.000 0.564 47 Y N -0.413 119.711 120.300 -0.294 0.000 2.326 47 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 47 Y C 0.845 176.616 175.900 -0.215 0.000 0.962 47 Y CA -0.739 57.183 58.100 -0.297 0.000 1.167 47 Y CB 1.465 39.645 38.460 -0.468 0.000 1.148 47 Y HN 0.550 nan 8.280 nan 0.000 0.463 48 L N 4.704 125.898 121.223 -0.050 0.000 2.453 48 L HA 0.214 4.554 4.340 0.000 0.000 0.272 48 L C -0.078 176.784 176.870 -0.012 0.000 1.182 48 L CA 0.577 55.394 54.840 -0.038 0.000 0.858 48 L CB 0.399 42.430 42.059 -0.048 0.000 1.120 48 L HN 0.631 nan 8.230 nan 0.000 0.474 49 E N 1.122 121.310 120.200 -0.020 0.000 2.408 49 E HA 0.149 4.500 4.350 0.000 0.000 0.275 49 E C -1.549 175.045 176.600 -0.010 0.000 0.935 49 E CA -0.957 55.433 56.400 -0.017 0.000 0.775 49 E CB 2.137 31.820 29.700 -0.027 0.000 1.277 49 E HN 0.409 nan 8.360 nan 0.000 0.455 50 D N 0.599 120.994 120.400 -0.009 0.000 2.358 50 D HA 0.093 4.733 4.640 0.000 0.000 0.258 50 D C 0.810 177.107 176.300 -0.005 0.000 1.223 50 D CA 0.267 54.263 54.000 -0.007 0.000 0.886 50 D CB 0.974 41.770 40.800 -0.008 0.000 1.120 50 D HN 0.612 nan 8.370 nan 0.000 0.482 51 G N 3.277 112.077 108.800 -0.000 0.000 2.712 51 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 51 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 51 G C 1.081 175.973 174.900 -0.014 0.000 1.142 51 G CA -0.104 44.997 45.100 0.002 0.000 0.789 51 G HN 0.588 nan 8.290 nan 0.000 0.535 52 E N 0.297 120.487 120.200 -0.017 0.000 2.333 52 E HA -0.084 4.266 4.350 0.000 0.000 0.198 52 E C 2.346 178.935 176.600 -0.018 0.000 1.007 52 E CA 0.338 56.725 56.400 -0.022 0.000 0.845 52 E CB 0.030 29.720 29.700 -0.017 0.000 0.766 52 E HN 0.342 nan 8.360 nan 0.000 0.507 53 V N 1.606 121.512 119.914 -0.014 0.000 2.828 53 V HA -0.168 3.952 4.120 0.000 0.000 0.260 53 V C 0.621 176.708 176.094 -0.012 0.000 1.101 53 V CA 1.055 63.348 62.300 -0.011 0.000 1.123 53 V CB -0.454 31.364 31.823 -0.009 0.000 0.704 53 V HN 0.250 nan 8.190 nan 0.000 0.493 54 N N -0.290 118.401 118.700 -0.014 0.000 2.399 54 N HA 0.440 5.181 4.740 0.000 0.000 0.284 54 N C 0.499 175.991 175.510 -0.031 0.000 1.025 54 N CA 0.312 53.354 53.050 -0.014 0.000 0.885 54 N CB 1.967 40.453 38.487 -0.001 0.000 1.339 54 N HN 0.156 nan 8.380 nan 0.000 0.487 55 A N 1.050 123.851 122.820 -0.032 0.000 2.263 55 A HA 0.154 4.474 4.320 0.000 0.000 0.205 55 A C 1.262 178.805 177.584 -0.070 0.000 1.226 55 A CA 1.022 53.031 52.037 -0.047 0.000 0.810 55 A CB -0.365 18.614 19.000 -0.036 0.000 0.784 55 A HN 0.681 nan 8.150 nan 0.000 0.486 56 G N -3.058 105.696 108.800 -0.076 0.000 5.129 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.253 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.253 56 G C 0.419 175.224 174.900 -0.159 0.000 0.912 56 G CA 0.767 45.801 45.100 -0.110 0.000 0.729 56 G HN 0.699 nan 8.290 nan 0.000 0.373 57 A N -1.068 121.654 122.820 -0.163 0.000 2.340 57 A HA 0.892 5.212 4.320 0.000 0.000 0.213 57 A C 0.839 178.284 177.584 -0.232 0.000 1.299 57 A CA 1.289 53.237 52.037 -0.149 0.000 0.994 57 A CB 0.525 19.560 19.000 0.058 0.000 1.132 57 A HN 1.451 nan 8.150 nan 0.000 0.519 58 A N -1.621 121.078 122.820 -0.202 0.000 2.524 58 A HA 0.774 5.094 4.320 0.000 0.000 0.303 58 A C -0.139 177.367 177.584 -0.130 0.000 1.195 58 A CA -0.131 51.815 52.037 -0.152 0.000 0.651 58 A CB 0.159 19.129 19.000 -0.050 0.000 1.323 58 A HN 1.433 nan 8.150 nan 0.000 0.479 59 G N -2.676 106.077 108.800 -0.079 0.000 2.694 59 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 59 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 59 G C 0.596 175.485 174.900 -0.017 0.000 1.386 59 G CA 0.383 45.454 45.100 -0.047 0.000 0.872 59 G HN 1.749 nan 8.290 nan 0.000 0.475 60 A N -0.251 122.569 122.820 -0.001 0.000 1.972 60 A HA 0.254 4.574 4.320 0.000 0.000 0.219 60 A C 2.382 179.969 177.584 0.005 0.000 1.169 60 A CA 2.580 54.619 52.037 0.003 0.000 0.635 60 A CB -0.437 18.570 19.000 0.011 0.000 0.810 60 A HN 1.582 nan 8.150 nan 0.000 0.446 61 A N -1.689 121.137 122.820 0.010 0.000 2.251 61 A HA 0.569 4.889 4.320 0.000 0.000 0.209 61 A C 1.251 178.838 177.584 0.005 0.000 1.187 61 A CA 0.975 53.017 52.037 0.008 0.000 0.823 61 A CB -0.303 18.705 19.000 0.014 0.000 0.846 61 A HN 1.215 nan 8.150 nan 0.000 0.486 62 A N 0.084 122.905 122.820 0.002 0.000 2.676 62 A HA 0.411 4.732 4.320 0.000 0.000 0.258 62 A C 0.818 178.402 177.584 0.000 0.000 0.898 62 A CA 0.460 52.498 52.037 0.002 0.000 1.087 62 A CB -0.788 18.213 19.000 0.002 0.000 1.214 62 A HN 0.688 nan 8.150 nan 0.000 0.474 63 S N 0.252 115.950 115.700 -0.002 0.000 3.110 63 S HA 0.147 4.617 4.470 0.000 0.000 0.253 63 S C -0.384 174.215 174.600 -0.001 0.000 1.074 63 S CA 0.088 58.286 58.200 -0.003 0.000 1.201 63 S CB -0.482 62.716 63.200 -0.005 0.000 0.889 63 S HN 0.405 nan 8.310 nan 0.000 0.490 64 D N 1.646 122.049 120.400 0.004 0.000 2.602 64 D HA 0.456 5.096 4.640 0.000 0.000 0.245 64 D C -0.284 176.024 176.300 0.013 0.000 1.325 64 D CA -0.349 53.652 54.000 0.002 0.000 0.952 64 D CB 1.830 42.627 40.800 -0.005 0.000 1.317 64 D HN 0.523 nan 8.370 nan 0.000 0.577 65 I N -1.963 118.614 120.570 0.012 0.000 3.145 65 I HA 0.725 4.895 4.170 0.000 0.000 0.313 65 I C -1.116 174.984 176.117 -0.028 0.000 1.122 65 I CA -1.073 60.237 61.300 0.016 0.000 0.987 65 I CB 2.368 40.415 38.000 0.079 0.000 1.236 65 I HN -0.096 nan 8.210 nan 0.000 0.453 66 V N 3.953 123.829 119.914 -0.063 0.000 2.444 66 V HA 0.421 4.541 4.120 0.000 0.000 0.294 66 V C 0.014 176.040 176.094 -0.113 0.000 1.022 66 V CA -0.517 61.727 62.300 -0.093 0.000 0.850 66 V CB 1.575 33.330 31.823 -0.113 0.000 0.992 66 V HN 0.510 nan 8.190 nan 0.000 0.426 67 L N 5.128 126.283 121.223 -0.114 0.000 2.349 67 L HA 0.490 4.830 4.340 0.000 0.000 0.275 67 L C -0.087 176.702 176.870 -0.134 0.000 1.115 67 L CA -0.188 54.570 54.840 -0.137 0.000 0.820 67 L CB 1.098 43.042 42.059 -0.192 0.000 1.135 67 L HN 0.610 nan 8.230 nan 0.000 0.445 68 M N 7.128 126.666 119.600 -0.103 0.000 2.016 68 M HA 0.408 4.888 4.480 0.000 0.000 0.315 68 M C -2.474 173.829 176.300 0.005 0.000 0.930 68 M CA -2.353 52.909 55.300 -0.062 0.000 0.899 68 M CB 0.899 33.454 32.600 -0.075 0.000 1.401 68 M HN 0.095 nan 8.290 nan 0.000 0.386 69 P HA 0.155 nan 4.420 nan 0.000 0.270 69 P C -0.985 176.412 177.300 0.162 0.000 1.223 69 P CA 0.185 63.395 63.100 0.182 0.000 0.785 69 P CB 0.861 32.780 31.700 0.365 0.000 0.923 70 E N 0.241 120.541 120.200 0.166 0.000 2.320 70 E HA 0.428 4.778 4.350 0.000 0.000 0.264 70 E C -0.169 176.508 176.600 0.128 0.000 0.923 70 E CA -0.865 55.610 56.400 0.125 0.000 0.796 70 E CB 1.493 31.250 29.700 0.094 0.000 1.262 70 E HN 0.337 nan 8.360 nan 0.000 0.428 71 L N 1.063 122.338 121.223 0.088 0.000 3.202 71 L HA 0.177 4.517 4.340 0.000 0.000 0.278 71 L C 0.576 177.495 176.870 0.082 0.000 1.268 71 L CA 0.066 54.946 54.840 0.067 0.000 1.034 71 L CB 0.360 42.415 42.059 -0.006 0.000 1.407 71 L HN 0.442 nan 8.230 nan 0.000 0.581 72 S N -3.465 112.288 115.700 0.088 0.000 2.911 72 S HA 0.049 4.519 4.470 0.000 0.000 0.261 72 S C 0.934 175.584 174.600 0.083 0.000 1.021 72 S CA 0.284 58.535 58.200 0.084 0.000 1.222 72 S CB 0.226 63.455 63.200 0.049 0.000 1.171 72 S HN 0.283 nan 8.310 nan 0.000 0.669 73 T N -1.530 113.078 114.554 0.091 0.000 3.087 73 T HA 0.616 4.966 4.350 0.000 0.000 0.283 73 T C 0.664 175.406 174.700 0.069 0.000 0.956 73 T CA 0.409 62.556 62.100 0.078 0.000 0.894 73 T CB 0.221 69.141 68.868 0.088 0.000 1.160 73 T HN 0.565 nan 8.240 nan 0.000 0.532 74 A N 1.237 124.097 122.820 0.066 0.000 2.483 74 A HA 0.775 5.095 4.320 0.000 0.000 0.238 74 A C 0.518 178.095 177.584 -0.012 0.000 1.070 74 A CA 0.075 52.124 52.037 0.021 0.000 0.770 74 A CB -0.205 18.788 19.000 -0.012 0.000 1.008 74 A HN 1.207 nan 8.150 nan 0.000 0.497 75 A N 1.365 124.156 122.820 -0.049 0.000 2.587 75 A HA 0.613 4.933 4.320 0.000 0.000 0.293 75 A C -0.660 176.846 177.584 -0.131 0.000 1.087 75 A CA -0.524 51.462 52.037 -0.085 0.000 0.692 75 A CB 0.811 19.779 19.000 -0.053 0.000 1.291 75 A HN 1.225 nan 8.150 nan 0.000 0.407 76 V N 1.271 121.068 119.914 -0.194 0.000 2.572 76 V HA 0.364 4.484 4.120 0.000 0.000 0.291 76 V C 1.202 177.228 176.094 -0.114 0.000 1.039 76 V CA 0.630 62.813 62.300 -0.195 0.000 1.055 76 V CB 1.062 32.708 31.823 -0.296 0.000 0.969 76 V HN 1.289 nan 8.190 nan 0.000 0.482 77 A N 4.583 127.352 122.820 -0.085 0.000 3.074 77 A HA 0.510 4.830 4.320 0.000 0.000 0.251 77 A C 1.780 179.333 177.584 -0.053 0.000 1.695 77 A CA 0.370 52.371 52.037 -0.061 0.000 1.343 77 A CB -0.487 18.480 19.000 -0.056 0.000 1.078 77 A HN 1.201 nan 8.150 nan 0.000 0.644 78 A N 0.397 123.183 122.820 -0.056 0.000 2.084 78 A HA 0.063 4.383 4.320 0.000 0.000 0.221 78 A C 2.221 179.780 177.584 -0.042 0.000 1.161 78 A CA 1.766 53.776 52.037 -0.046 0.000 0.653 78 A CB -0.363 18.609 19.000 -0.047 0.000 0.802 78 A HN 1.281 nan 8.150 nan 0.000 0.457 79 A N -0.520 122.271 122.820 -0.048 0.000 2.119 79 A HA 0.468 4.788 4.320 0.000 0.000 0.217 79 A C 1.463 179.016 177.584 -0.052 0.000 1.153 79 A CA 0.908 52.911 52.037 -0.056 0.000 0.692 79 A CB -0.797 18.167 19.000 -0.060 0.000 0.799 79 A HN 1.003 nan 8.150 nan 0.000 0.458 80 A N -1.005 121.788 122.820 -0.044 0.000 2.386 80 A HA 0.532 4.852 4.320 0.000 0.000 0.246 80 A C 1.383 178.948 177.584 -0.032 0.000 1.089 80 A CA 0.241 52.252 52.037 -0.042 0.000 0.790 80 A CB 0.099 19.076 19.000 -0.039 0.000 1.042 80 A HN 1.130 nan 8.150 nan 0.000 0.497 81 A N 0.023 122.823 122.820 -0.033 0.000 2.235 81 A HA 0.500 4.820 4.320 0.000 0.000 0.208 81 A C 0.963 178.546 177.584 -0.002 0.000 1.172 81 A CA 1.307 53.331 52.037 -0.021 0.000 0.786 81 A CB -0.702 18.281 19.000 -0.028 0.000 0.804 81 A HN 1.993 nan 8.150 nan 0.000 0.479 82 A N -1.639 121.187 122.820 0.010 0.000 2.569 82 A HA 0.718 5.038 4.320 0.000 0.000 0.290 82 A C -0.041 177.573 177.584 0.050 0.000 1.136 82 A CA -0.125 51.940 52.037 0.046 0.000 0.710 82 A CB 0.240 19.296 19.000 0.093 0.000 1.303 82 A HN 1.238 nan 8.150 nan 0.000 0.413 83 A N 1.189 124.046 122.820 0.061 0.000 2.489 83 A HA 0.547 4.868 4.320 0.000 0.000 0.289 83 A C 0.576 178.198 177.584 0.064 0.000 1.216 83 A CA 0.938 53.004 52.037 0.049 0.000 0.883 83 A CB -1.328 17.694 19.000 0.037 0.000 1.110 83 A HN 1.970 nan 8.150 nan 0.000 0.523 84 T N -1.096 113.480 114.554 0.037 0.000 2.816 84 T HA 0.838 5.189 4.350 0.000 0.000 0.299 84 T C -0.437 174.239 174.700 -0.040 0.000 1.230 84 T CA -0.140 61.976 62.100 0.026 0.000 1.007 84 T CB 1.683 70.586 68.868 0.058 0.000 1.289 84 T HN 1.658 nan 8.240 nan 0.000 0.508 85 A N 0.205 122.979 122.820 -0.077 0.000 2.435 85 A HA 1.047 5.367 4.320 0.000 0.000 0.296 85 A C -0.604 176.911 177.584 -0.114 0.000 1.147 85 A CA -0.717 51.252 52.037 -0.114 0.000 0.775 85 A CB 1.337 20.244 19.000 -0.155 0.000 1.340 85 A HN 1.861 nan 8.150 nan 0.000 0.427 86 A N -0.340 122.424 122.820 -0.093 0.000 2.475 86 A HA 0.727 5.047 4.320 0.000 0.000 0.301 86 A C -1.489 176.085 177.584 -0.016 0.000 1.059 86 A CA -0.482 51.516 52.037 -0.064 0.000 0.710 86 A CB 1.638 20.614 19.000 -0.039 0.000 1.288 86 A HN 1.527 nan 8.150 nan 0.000 0.408 87 V N 3.542 123.477 119.914 0.034 0.000 2.610 87 V HA 0.326 4.446 4.120 0.000 0.000 0.298 87 V C -0.095 176.095 176.094 0.160 0.000 1.067 87 V CA -0.336 62.036 62.300 0.119 0.000 0.894 87 V CB 1.371 33.322 31.823 0.213 0.000 1.015 87 V HN 0.945 nan 8.190 nan 0.000 0.432 88 I N 1.207 121.856 120.570 0.131 0.000 2.779 88 I HA 0.602 4.773 4.170 0.000 0.000 0.285 88 I C -0.165 176.027 176.117 0.126 0.000 1.134 88 I CA 0.260 61.633 61.300 0.122 0.000 1.398 88 I CB 0.694 38.765 38.000 0.118 0.000 1.404 88 I HN 0.508 nan 8.210 nan 0.000 0.587 89 C N 3.695 123.045 119.300 0.084 0.000 2.707 89 C HA 0.520 4.980 4.460 0.000 0.000 0.313 89 C C -0.112 174.867 174.990 -0.018 0.000 1.209 89 C CA -0.482 58.566 59.018 0.050 0.000 1.635 89 C CB 1.499 29.265 27.740 0.043 0.000 2.206 89 C HN 0.762 nan 8.230 nan 0.000 0.485 90 D N -0.019 120.362 120.400 -0.031 0.000 2.423 90 D HA 0.599 5.239 4.640 0.000 0.000 0.255 90 D C 0.208 176.433 176.300 -0.124 0.000 1.174 90 D CA 0.388 54.342 54.000 -0.077 0.000 1.008 90 D CB 0.924 41.704 40.800 -0.034 0.000 1.101 90 D HN 0.852 nan 8.370 nan 0.000 0.516 91 G N -1.907 106.778 108.800 -0.192 0.000 2.524 91 G HA2 0.669 4.629 3.960 0.000 0.000 0.310 91 G HA3 0.669 4.629 3.960 0.000 0.000 0.310 91 G C -0.622 174.046 174.900 -0.387 0.000 1.279 91 G CA -0.590 44.373 45.100 -0.229 0.000 0.974 91 G HN 0.527 nan 8.290 nan 0.000 0.484 92 G N -1.651 106.935 108.800 -0.357 0.000 2.608 92 G HA2 0.751 4.712 3.960 0.000 0.000 0.291 92 G HA3 0.751 4.712 3.960 0.000 0.000 0.291 92 G C -0.155 174.572 174.900 -0.289 0.000 1.425 92 G CA 0.371 45.214 45.100 -0.428 0.000 0.787 92 G HN 1.813 nan 8.290 nan 0.000 0.484 93 A N -2.008 120.656 122.820 -0.260 0.000 1.902 93 A HA 0.795 5.115 4.320 0.000 0.000 0.171 93 A C 1.064 178.594 177.584 -0.091 0.000 2.094 93 A CA 1.971 53.938 52.037 -0.118 0.000 1.626 93 A CB -0.821 18.177 19.000 -0.003 0.000 1.568 93 A HN 2.874 nan 8.150 nan 0.000 0.280 94 A N -1.193 121.560 122.820 -0.112 0.000 6.356 94 A HA 0.454 4.775 4.320 0.000 0.000 0.233 94 A C 0.512 177.834 177.584 -0.436 0.000 2.292 94 A CA 1.098 53.001 52.037 -0.222 0.000 0.696 94 A CB -1.750 17.166 19.000 -0.140 0.000 0.916 94 A HN 2.639 nan 8.150 nan 0.000 0.356 95 A N -2.152 120.258 122.820 -0.684 0.000 2.567 95 A HA 1.078 5.398 4.320 0.000 0.000 0.289 95 A C 0.090 177.322 177.584 -0.588 0.000 1.177 95 A CA 0.450 51.881 52.037 -1.011 0.000 0.694 95 A CB 0.790 18.797 19.000 -1.656 0.000 1.292 95 A HN 2.670 nan 8.150 nan 0.000 0.425 96 A N -1.354 121.209 122.820 -0.428 0.000 2.758 96 A HA 0.634 4.954 4.320 0.000 0.000 0.223 96 A C 0.407 178.067 177.584 0.127 0.000 0.877 96 A CA 1.004 53.043 52.037 0.004 0.000 1.152 96 A CB -0.453 18.610 19.000 0.104 0.000 1.239 96 A HN 2.112 nan 8.150 nan 0.000 0.470 97 A N -0.121 122.763 122.820 0.108 0.000 2.427 97 A HA 0.420 4.740 4.320 0.000 0.000 0.225 97 A C 1.046 178.678 177.584 0.079 0.000 1.257 97 A CA 0.819 52.962 52.037 0.177 0.000 0.985 97 A CB -0.316 18.893 19.000 0.350 0.000 1.136 97 A HN 1.022 nan 8.150 nan 0.000 0.538 98 S N 1.666 117.359 115.700 -0.012 0.000 2.507 98 S HA 0.230 4.700 4.470 0.000 0.000 0.299 98 S C -1.815 172.764 174.600 -0.036 0.000 1.214 98 S CA -0.614 57.555 58.200 -0.051 0.000 1.137 98 S CB 0.461 63.582 63.200 -0.131 0.000 1.009 98 S HN 0.169 nan 8.310 nan 0.000 0.512 99 P HA -0.144 nan 4.420 nan 0.000 0.216 99 P C 1.591 178.770 177.300 -0.201 0.000 1.150 99 P CA 0.894 63.984 63.100 -0.018 0.000 0.837 99 P CB 0.124 31.906 31.700 0.137 0.000 0.786 100 R N -1.585 118.551 120.500 -0.607 0.000 2.081 100 R HA -0.190 4.150 4.340 0.000 0.000 0.235 100 R C 2.332 178.491 176.300 -0.235 0.000 1.131 100 R CA 1.315 56.944 56.100 -0.785 0.000 0.960 100 R CB -0.872 28.859 30.300 -0.948 0.000 0.856 100 R HN 0.131 nan 8.270 nan 0.000 0.436 101 Y N 0.829 120.986 120.300 -0.237 0.000 2.242 101 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 101 Y C 1.834 177.683 175.900 -0.086 0.000 1.137 101 Y CA 1.502 59.518 58.100 -0.140 0.000 1.181 101 Y CB -0.035 38.336 38.460 -0.149 0.000 0.989 101 Y HN 0.021 nan 8.280 nan 0.000 0.527 102 I N -0.253 120.313 120.570 -0.007 0.000 2.226 102 I HA -0.342 3.828 4.170 0.000 0.000 0.245 102 I C 2.637 178.730 176.117 -0.039 0.000 1.100 102 I CA 1.272 62.557 61.300 -0.024 0.000 1.374 102 I CB -0.738 37.289 38.000 0.045 0.000 1.057 102 I HN 0.285 nan 8.210 nan 0.000 0.413 103 A N 0.787 123.607 122.820 -0.000 0.000 1.902 103 A HA -0.206 4.114 4.320 0.000 0.000 0.217 103 A C 2.376 179.968 177.584 0.014 0.000 1.181 103 A CA 1.472 53.548 52.037 0.065 0.000 0.623 103 A CB -0.587 18.520 19.000 0.178 0.000 0.818 103 A HN 0.313 nan 8.150 nan 0.000 0.443 104 R N -0.542 119.915 120.500 -0.072 0.000 2.127 104 R HA -0.095 4.245 4.340 0.000 0.000 0.238 104 R C 2.364 178.576 176.300 -0.148 0.000 1.134 104 R CA 1.058 57.092 56.100 -0.111 0.000 0.975 104 R CB -0.426 29.767 30.300 -0.178 0.000 0.865 104 R HN 0.535 nan 8.270 nan 0.000 0.447 105 A N 1.057 123.755 122.820 -0.203 0.000 1.933 105 A HA -0.105 4.215 4.320 0.000 0.000 0.218 105 A C 2.331 179.878 177.584 -0.061 0.000 1.175 105 A CA 1.605 53.547 52.037 -0.158 0.000 0.628 105 A CB -0.512 18.387 19.000 -0.169 0.000 0.814 105 A HN 0.393 nan 8.150 nan 0.000 0.444 106 A N -0.114 122.695 122.820 -0.018 0.000 1.930 106 A HA -0.006 4.314 4.320 0.000 0.000 0.217 106 A C 2.132 179.749 177.584 0.056 0.000 1.175 106 A CA 1.406 53.459 52.037 0.028 0.000 0.627 106 A CB -0.556 18.482 19.000 0.064 0.000 0.815 106 A HN 0.481 nan 8.150 nan 0.000 0.443 107 L N -0.848 120.408 121.223 0.055 0.000 2.056 107 L HA -0.175 4.165 4.340 0.000 0.000 0.207 107 L C 3.087 179.976 176.870 0.033 0.000 1.078 107 L CA 1.068 55.946 54.840 0.063 0.000 0.749 107 L CB -0.700 41.392 42.059 0.055 0.000 0.901 107 L HN 0.426 nan 8.230 nan 0.000 0.433 108 A N -0.236 122.582 122.820 -0.003 0.000 1.902 108 A HA -0.244 4.076 4.320 0.000 0.000 0.217 108 A C 2.249 179.835 177.584 0.002 0.000 1.181 108 A CA 1.563 53.593 52.037 -0.012 0.000 0.623 108 A CB -0.479 18.493 19.000 -0.047 0.000 0.818 108 A HN 0.460 nan 8.150 nan 0.000 0.443 109 Q N -0.772 119.029 119.800 0.003 0.000 2.084 109 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 109 Q C 2.132 178.152 176.000 0.033 0.000 0.978 109 Q CA 1.173 56.981 55.803 0.009 0.000 0.844 109 Q CB -0.303 28.434 28.738 -0.002 0.000 0.898 109 Q HN 0.625 nan 8.270 nan 0.000 0.426 110 L N 1.129 122.389 121.223 0.062 0.000 2.013 110 L HA -0.279 4.061 4.340 0.000 0.000 0.212 110 L C 1.900 178.817 176.870 0.078 0.000 1.073 110 L CA 2.011 56.913 54.840 0.104 0.000 0.753 110 L CB -0.608 41.542 42.059 0.152 0.000 0.890 110 L HN 0.377 nan 8.230 nan 0.000 0.432 111 Q N -0.608 119.224 119.800 0.054 0.000 2.083 111 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 111 Q C 2.264 178.282 176.000 0.030 0.000 0.969 111 Q CA 1.526 57.352 55.803 0.038 0.000 0.838 111 Q CB -0.162 28.592 28.738 0.027 0.000 0.900 111 Q HN 0.668 nan 8.270 nan 0.000 0.436 112 A N 1.122 123.956 122.820 0.023 0.000 1.969 112 A HA -0.059 4.261 4.320 0.000 0.000 0.218 112 A C 2.225 179.821 177.584 0.019 0.000 1.169 112 A CA 1.431 53.478 52.037 0.016 0.000 0.635 112 A CB -0.595 18.410 19.000 0.008 0.000 0.810 112 A HN 0.373 nan 8.150 nan 0.000 0.445 113 A N -1.642 121.193 122.820 0.026 0.000 2.121 113 A HA 0.333 4.653 4.320 0.000 0.000 0.218 113 A C 2.069 179.674 177.584 0.036 0.000 1.154 113 A CA 1.432 53.485 52.037 0.028 0.000 0.679 113 A CB -1.062 17.957 19.000 0.032 0.000 0.795 113 A HN 1.872 nan 8.150 nan 0.000 0.458 114 G N -1.938 106.885 108.800 0.039 0.000 2.168 114 G HA2 -0.184 3.776 3.960 0.000 0.000 0.263 114 G HA3 -0.184 3.776 3.960 0.000 0.000 0.263 114 G C 1.202 176.133 174.900 0.053 0.000 0.977 114 G CA 1.200 46.324 45.100 0.039 0.000 0.659 114 G HN 1.447 nan 8.290 nan 0.000 0.533 115 A N -0.865 122.001 122.820 0.076 0.000 1.933 115 A HA 0.625 4.945 4.320 0.000 0.000 0.218 115 A C 1.648 179.291 177.584 0.100 0.000 1.175 115 A CA 2.708 54.811 52.037 0.109 0.000 0.628 115 A CB -0.174 18.925 19.000 0.165 0.000 0.814 115 A HN 2.368 nan 8.150 nan 0.000 0.444 116 A N -3.733 119.136 122.820 0.081 0.000 2.588 116 A HA 0.708 5.029 4.320 0.000 0.000 0.309 116 A C 0.385 177.989 177.584 0.033 0.000 1.173 116 A CA 0.315 52.377 52.037 0.042 0.000 0.631 116 A CB -0.356 18.658 19.000 0.023 0.000 1.364 116 A HN 1.212 nan 8.150 nan 0.000 0.526 117 A N -1.665 121.162 122.820 0.011 0.000 2.312 117 A HA 0.660 4.980 4.320 0.000 0.000 0.215 117 A C 0.850 178.439 177.584 0.008 0.000 1.256 117 A CA 1.284 53.327 52.037 0.011 0.000 0.966 117 A CB 0.215 19.215 19.000 0.001 0.000 1.053 117 A HN 2.375 nan 8.150 nan 0.000 0.510 118 G N -1.069 107.727 108.800 -0.005 0.000 2.600 118 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 118 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 118 G C -1.851 173.027 174.900 -0.036 0.000 1.408 118 G CA -0.587 44.509 45.100 -0.006 0.000 0.782 118 G HN 0.269 nan 8.290 nan 0.000 0.482 119 L N -0.264 120.945 121.223 -0.024 0.000 2.408 119 L HA 0.518 4.858 4.340 0.000 0.000 0.268 119 L C -0.544 176.266 176.870 -0.099 0.000 0.986 119 L CA -0.727 54.084 54.840 -0.049 0.000 0.820 119 L CB 2.368 44.494 42.059 0.112 0.000 1.303 119 L HN 0.350 nan 8.230 nan 0.000 0.411 120 L N 1.504 122.617 121.223 -0.182 0.000 3.202 120 L HA 0.190 4.530 4.340 0.000 0.000 0.278 120 L C 0.803 177.523 176.870 -0.250 0.000 1.268 120 L CA 0.135 54.864 54.840 -0.185 0.000 1.034 120 L CB 0.496 42.449 42.059 -0.177 0.000 1.407 120 L HN 0.637 nan 8.230 nan 0.000 0.581 121 S N -0.279 115.177 115.700 -0.407 0.000 2.589 121 S HA 0.808 5.278 4.470 0.000 0.000 0.265 121 S C 0.196 174.568 174.600 -0.381 0.000 1.342 121 S CA -0.032 57.758 58.200 -0.683 0.000 1.005 121 S CB 1.832 64.015 63.200 -1.696 0.000 0.909 121 S HN 0.279 nan 8.310 nan 0.000 0.555 122 A N 0.344 122.962 122.820 -0.337 0.000 2.602 122 A HA 0.799 5.119 4.320 0.000 0.000 0.290 122 A C -1.647 175.936 177.584 -0.002 0.000 1.114 122 A CA -0.807 51.199 52.037 -0.051 0.000 0.683 122 A CB 0.804 19.783 19.000 -0.035 0.000 1.281 122 A HN 0.651 nan 8.150 nan 0.000 0.416 123 F N -0.526 119.364 119.950 -0.099 0.000 2.593 123 F HA 0.638 5.165 4.527 0.000 0.000 0.320 123 F C 0.721 176.485 175.800 -0.059 0.000 1.060 123 F CA -0.337 57.635 58.000 -0.046 0.000 0.940 123 F CB 2.209 41.192 39.000 -0.028 0.000 1.268 123 F HN 0.544 nan 8.300 nan 0.000 0.475 124 I N -0.216 120.421 120.570 0.112 0.000 3.621 124 I HA 0.608 4.778 4.170 0.000 0.000 0.325 124 I C 0.009 176.159 176.117 0.055 0.000 1.554 124 I CA -0.556 60.768 61.300 0.040 0.000 1.053 124 I CB 0.217 38.220 38.000 0.005 0.000 1.302 124 I HN 0.428 nan 8.210 nan 0.000 0.518 125 A N 1.321 124.219 122.820 0.128 0.000 2.561 125 A HA 0.150 4.470 4.320 0.000 0.000 0.234 125 A C 0.050 177.684 177.584 0.083 0.000 1.055 125 A CA 0.508 52.613 52.037 0.112 0.000 0.756 125 A CB 0.040 19.138 19.000 0.164 0.000 0.986 125 A HN 0.526 nan 8.150 nan 0.000 0.505 126 D N 0.047 120.460 120.400 0.021 0.000 2.387 126 D HA 0.664 5.304 4.640 0.000 0.000 0.251 126 D C -0.335 176.025 176.300 0.100 0.000 1.141 126 D CA 0.579 54.560 54.000 -0.033 0.000 0.987 126 D CB 1.170 41.880 40.800 -0.149 0.000 1.116 126 D HN 0.487 nan 8.370 nan 0.000 0.491 127 F N -1.893 118.026 119.950 -0.052 0.000 2.745 127 F HA 0.617 5.144 4.527 -0.000 0.000 0.316 127 F C -1.335 174.425 175.800 -0.067 0.000 1.155 127 F CA -1.049 56.925 58.000 -0.043 0.000 0.937 127 F CB 0.838 39.812 39.000 -0.042 0.000 1.361 127 F HN 0.194 nan 8.300 nan 0.000 0.472 128 C N 1.439 120.813 119.300 0.124 0.000 2.667 128 C HA 0.896 5.356 4.460 0.000 0.000 0.323 128 C C -0.375 174.556 174.990 -0.099 0.000 1.214 128 C CA -0.908 58.047 59.018 -0.105 0.000 1.721 128 C CB 1.424 29.148 27.740 -0.027 0.000 2.275 128 C HN 0.860 nan 8.230 nan 0.000 0.491 129 I N -0.713 119.559 120.570 -0.497 0.000 2.686 129 I HA 0.869 5.039 4.170 0.000 0.000 0.295 129 I C -1.453 174.189 176.117 -0.793 0.000 1.114 129 I CA -0.458 60.620 61.300 -0.370 0.000 1.038 129 I CB 1.763 39.715 38.000 -0.081 0.000 1.238 129 I HN 0.532 nan 8.210 nan 0.000 0.420 130 F N 1.440 121.431 119.950 0.068 0.000 2.685 130 F HA 0.706 5.234 4.527 0.001 0.000 0.315 130 F C 0.913 176.742 175.800 0.048 0.000 1.126 130 F CA -0.577 57.453 58.000 0.050 0.000 0.950 130 F CB 2.265 41.291 39.000 0.044 0.000 1.360 130 F HN 0.615 nan 8.300 nan 0.000 0.469 131 G N -0.333 108.623 108.800 0.260 0.000 2.768 131 G HA2 0.349 4.310 3.960 0.000 0.000 0.201 131 G HA3 0.349 4.310 3.960 0.000 0.000 0.201 131 G C -0.518 174.456 174.900 0.123 0.000 1.089 131 G CA 0.131 45.322 45.100 0.152 0.000 0.787 131 G HN 0.309 nan 8.290 nan 0.000 0.547 132 V N 3.167 123.152 119.914 0.118 0.000 2.564 132 V HA 0.299 4.419 4.120 0.000 0.000 0.259 132 V C -2.473 173.632 176.094 0.018 0.000 0.936 132 V CA -1.382 60.956 62.300 0.064 0.000 0.867 132 V CB 1.377 33.232 31.823 0.053 0.000 1.076 132 V HN 0.155 nan 8.190 nan 0.000 0.476 133 P HA 0.428 nan 4.420 nan 0.000 0.275 133 P C -0.566 176.697 177.300 -0.062 0.000 1.228 133 P CA -0.012 63.016 63.100 -0.119 0.000 0.786 133 P CB 1.385 32.986 31.700 -0.166 0.000 0.927 134 E N 0.979 121.139 120.200 -0.066 0.000 2.317 134 E HA 0.399 4.750 4.350 0.000 0.000 0.270 134 E C -1.384 175.141 176.600 -0.124 0.000 0.899 134 E CA -0.739 55.633 56.400 -0.045 0.000 0.814 134 E CB 2.028 31.761 29.700 0.055 0.000 1.296 134 E HN 0.114 nan 8.360 nan 0.000 0.404 135 V N 4.924 124.716 119.914 -0.203 0.000 2.488 135 V HA 0.536 4.656 4.120 0.000 0.000 0.293 135 V C -0.300 175.591 176.094 -0.339 0.000 1.027 135 V CA -0.683 61.444 62.300 -0.287 0.000 0.862 135 V CB 1.089 32.806 31.823 -0.176 0.000 1.008 135 V HN 0.596 nan 8.190 nan 0.000 0.428 136 I N 1.538 121.775 120.570 -0.555 0.000 2.994 136 I HA 0.782 4.953 4.170 0.000 0.000 0.306 136 I C -1.265 174.630 176.117 -0.369 0.000 1.195 136 I CA -0.686 60.362 61.300 -0.420 0.000 1.001 136 I CB 3.046 40.817 38.000 -0.381 0.000 1.244 136 I HN 0.417 nan 8.210 nan 0.000 0.437 137 N N 1.990 120.577 118.700 -0.188 0.000 2.277 137 N HA 0.659 5.399 4.740 0.000 0.000 0.286 137 N C -1.353 174.128 175.510 -0.050 0.000 1.140 137 N CA -0.449 52.543 53.050 -0.098 0.000 0.799 137 N CB 2.378 40.821 38.487 -0.072 0.000 1.596 137 N HN 0.970 nan 8.380 nan 0.000 0.473 138 S N -0.512 115.180 115.700 -0.013 0.000 2.752 138 S HA 0.389 4.859 4.470 0.000 0.000 0.284 138 S C 0.224 174.830 174.600 0.009 0.000 1.189 138 S CA -0.694 57.506 58.200 0.000 0.000 0.835 138 S CB 1.845 65.053 63.200 0.014 0.000 1.192 138 S HN 0.413 nan 8.310 nan 0.000 0.506 139 K N 0.498 120.904 120.400 0.010 0.000 2.515 139 K HA 0.020 4.340 4.320 0.000 0.000 0.196 139 K C 1.166 177.776 176.600 0.018 0.000 1.038 139 K CA 1.525 57.819 56.287 0.011 0.000 0.967 139 K CB -0.363 32.142 32.500 0.008 0.000 0.780 139 K HN 0.811 nan 8.250 nan 0.000 0.483 140 T N -3.158 111.412 114.554 0.026 0.000 2.993 140 T HA 0.312 4.663 4.350 0.000 0.000 0.260 140 T C 0.429 175.159 174.700 0.049 0.000 0.939 140 T CA -0.429 61.691 62.100 0.032 0.000 0.886 140 T CB 0.340 69.226 68.868 0.030 0.000 1.209 140 T HN 0.022 nan 8.240 nan 0.000 0.518 141 I N 1.493 122.105 120.570 0.070 0.000 3.093 141 I HA 0.594 4.765 4.170 0.000 0.000 0.308 141 I C -1.781 174.410 176.117 0.123 0.000 1.303 141 I CA -0.926 60.446 61.300 0.119 0.000 0.975 141 I CB 2.327 40.435 38.000 0.180 0.000 1.286 141 I HN 0.303 nan 8.210 nan 0.000 0.459 142 S N 4.522 120.325 115.700 0.172 0.000 2.649 142 S HA 0.730 5.200 4.470 0.000 0.000 0.274 142 S C -1.080 173.651 174.600 0.220 0.000 1.176 142 S CA -0.630 57.633 58.200 0.106 0.000 0.988 142 S CB 1.145 64.372 63.200 0.045 0.000 1.071 142 S HN 0.673 nan 8.310 nan 0.000 0.478 143 F N -0.037 119.904 119.950 -0.015 0.000 2.635 143 F HA 0.883 5.410 4.527 0.000 0.000 0.314 143 F C -3.393 172.390 175.800 -0.028 0.000 1.119 143 F CA -1.922 56.066 58.000 -0.019 0.000 1.000 143 F CB 1.185 40.175 39.000 -0.018 0.000 1.278 143 F HN 0.408 nan 8.300 nan 0.000 0.446 144 P HA 0.753 nan 4.420 nan 0.000 0.285 144 P C -1.486 175.886 177.300 0.120 0.000 1.269 144 P CA -0.454 62.647 63.100 0.002 0.000 0.844 144 P CB 2.182 33.866 31.700 -0.027 0.000 1.094 145 A N 1.015 123.863 122.820 0.046 0.000 2.612 145 A HA 0.755 5.075 4.320 0.000 0.000 0.293 145 A C -0.901 176.625 177.584 -0.097 0.000 1.075 145 A CA -0.345 51.710 52.037 0.029 0.000 0.680 145 A CB 1.132 20.211 19.000 0.132 0.000 1.279 145 A HN 0.739 nan 8.150 nan 0.000 0.411 146 S N -0.453 115.172 115.700 -0.124 0.000 2.587 146 S HA 0.896 5.366 4.470 0.000 0.000 0.269 146 S C -0.713 173.872 174.600 -0.025 0.000 1.154 146 S CA -0.033 58.031 58.200 -0.226 0.000 0.824 146 S CB 1.549 64.281 63.200 -0.779 0.000 1.118 146 S HN 2.035 nan 8.310 nan 0.000 0.462 147 T N 0.018 114.638 114.554 0.111 0.000 2.802 147 T HA 0.765 5.115 4.350 0.000 0.000 0.311 147 T C -1.629 173.250 174.700 0.299 0.000 1.405 147 T CA 0.042 62.262 62.100 0.200 0.000 1.016 147 T CB 1.868 70.799 68.868 0.105 0.000 1.352 147 T HN 1.238 nan 8.240 nan 0.000 0.498 148 T N 0.534 115.208 114.554 0.198 0.000 2.885 148 T HA 0.637 4.987 4.350 0.000 0.000 0.322 148 T C 1.132 175.869 174.700 0.060 0.000 1.387 148 T CA 0.348 62.518 62.100 0.118 0.000 1.041 148 T CB 0.974 69.870 68.868 0.046 0.000 1.287 148 T HN 0.860 nan 8.240 nan 0.000 0.491 149 A N 1.817 124.659 122.820 0.036 0.000 2.024 149 A HA 0.205 4.525 4.320 0.000 0.000 0.220 149 A C 2.265 179.854 177.584 0.007 0.000 1.164 149 A CA 2.217 54.266 52.037 0.020 0.000 0.643 149 A CB -0.918 18.089 19.000 0.011 0.000 0.806 149 A HN 1.171 nan 8.150 nan 0.000 0.451 150 A N -0.735 122.082 122.820 -0.004 0.000 2.169 150 A HA 0.564 4.885 4.320 0.000 0.000 0.212 150 A C 1.351 178.932 177.584 -0.005 0.000 1.153 150 A CA 0.690 52.718 52.037 -0.015 0.000 0.756 150 A CB -0.720 18.257 19.000 -0.039 0.000 0.813 150 A HN 0.988 nan 8.150 nan 0.000 0.471 151 A N -0.388 122.441 122.820 0.015 0.000 2.477 151 A HA 0.497 4.817 4.320 0.000 0.000 0.246 151 A C 1.469 179.066 177.584 0.022 0.000 1.078 151 A CA 0.298 52.353 52.037 0.029 0.000 0.770 151 A CB 0.095 19.134 19.000 0.066 0.000 1.011 151 A HN 1.153 nan 8.150 nan 0.000 0.494 152 A N 1.367 124.198 122.820 0.018 0.000 2.178 152 A HA -0.100 4.220 4.320 0.000 0.000 0.218 152 A C 1.377 178.970 177.584 0.016 0.000 1.157 152 A CA 1.709 53.754 52.037 0.013 0.000 0.689 152 A CB -0.322 18.684 19.000 0.010 0.000 0.787 152 A HN 0.837 nan 8.150 nan 0.000 0.465 153 D N -0.785 119.629 120.400 0.024 0.000 2.249 153 D HA -0.076 4.565 4.640 0.000 0.000 0.205 153 D C 1.829 178.141 176.300 0.020 0.000 0.962 153 D CA 0.652 54.665 54.000 0.023 0.000 0.860 153 D CB -0.096 40.721 40.800 0.030 0.000 0.955 153 D HN 0.598 nan 8.370 nan 0.000 0.505 154 Q N 0.421 120.235 119.800 0.023 0.000 2.230 154 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 154 Q C -0.767 175.241 176.000 0.013 0.000 0.963 154 Q CA 0.750 56.565 55.803 0.020 0.000 0.866 154 Q CB -0.568 28.185 28.738 0.024 0.000 0.931 154 Q HN 0.339 nan 8.270 nan 0.000 0.452 155 P HA -0.120 nan 4.420 nan 0.000 0.230 155 P C 0.543 177.846 177.300 0.005 0.000 1.158 155 P CA 1.075 64.179 63.100 0.006 0.000 0.769 155 P CB 0.063 31.766 31.700 0.004 0.000 0.807 156 Q N -0.342 119.462 119.800 0.006 0.000 2.403 156 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 156 Q C 0.394 176.397 176.000 0.005 0.000 0.932 156 Q CA 0.316 56.122 55.803 0.005 0.000 0.945 156 Q CB 0.281 29.021 28.738 0.004 0.000 1.045 156 Q HN 0.494 nan 8.270 nan 0.000 0.511 157 E N 0.311 120.516 120.200 0.007 0.000 2.222 157 E HA 0.528 4.878 4.350 0.000 0.000 0.272 157 E C -0.845 175.759 176.600 0.007 0.000 0.982 157 E CA -0.595 55.809 56.400 0.008 0.000 0.842 157 E CB 1.430 31.137 29.700 0.011 0.000 1.144 157 E HN 0.102 nan 8.360 nan 0.000 0.397 158 A N 1.225 124.049 122.820 0.007 0.000 2.346 158 A HA 0.655 4.975 4.320 0.000 0.000 0.252 158 A C -0.363 177.226 177.584 0.008 0.000 1.089 158 A CA 0.215 52.256 52.037 0.006 0.000 0.797 158 A CB 0.551 19.554 19.000 0.005 0.000 1.047 158 A HN 0.625 nan 8.150 nan 0.000 0.494 159 A N -1.259 121.565 122.820 0.008 0.000 2.602 159 A HA 0.685 5.005 4.320 0.000 0.000 0.290 159 A C 0.723 178.311 177.584 0.008 0.000 1.114 159 A CA 0.084 52.127 52.037 0.009 0.000 0.683 159 A CB 0.226 19.232 19.000 0.010 0.000 1.281 159 A HN 2.155 nan 8.150 nan 0.000 0.416 160 A N -0.535 122.290 122.820 0.009 0.000 2.131 160 A HA 0.308 4.628 4.320 0.000 0.000 0.220 160 A C 1.377 178.965 177.584 0.006 0.000 1.158 160 A CA 2.205 54.247 52.037 0.008 0.000 0.665 160 A CB -0.413 18.593 19.000 0.009 0.000 0.795 160 A HN 2.028 nan 8.150 nan 0.000 0.460 161 G N -1.895 106.909 108.800 0.006 0.000 4.299 161 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 161 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 161 G C 0.586 175.488 174.900 0.004 0.000 1.019 161 G CA 0.466 45.569 45.100 0.004 0.000 0.790 161 G HN 1.535 nan 8.290 nan 0.000 0.452 162 G N -0.409 108.394 108.800 0.004 0.000 2.787 162 G HA2 0.376 4.336 3.960 0.000 0.000 0.685 162 G HA3 0.376 4.336 3.960 0.000 0.000 0.685 162 G C 0.298 175.200 174.900 0.004 0.000 1.437 162 G CA -0.337 44.765 45.100 0.003 0.000 0.872 162 G HN 1.510 nan 8.290 nan 0.000 0.566 163 A N 0.495 123.317 122.820 0.004 0.000 2.445 163 A HA 0.795 5.115 4.320 0.000 0.000 0.242 163 A C 1.736 179.321 177.584 0.001 0.000 1.075 163 A CA 0.945 52.984 52.037 0.004 0.000 0.777 163 A CB 0.637 19.639 19.000 0.004 0.000 1.013 163 A HN 2.531 nan 8.150 nan 0.000 0.493 164 A N 1.425 124.246 122.820 0.001 0.000 2.066 164 A HA 0.379 4.700 4.320 0.000 0.000 0.218 164 A C 1.904 179.487 177.584 -0.003 0.000 1.157 164 A CA 1.352 53.388 52.037 -0.002 0.000 0.670 164 A CB -0.998 18.000 19.000 -0.003 0.000 0.804 164 A HN 2.682 nan 8.150 nan 0.000 0.453 165 G N -2.171 106.628 108.800 -0.002 0.000 2.225 165 G HA2 0.016 3.976 3.960 0.000 0.000 0.267 165 G HA3 0.016 3.976 3.960 0.000 0.000 0.267 165 G C 0.586 175.483 174.900 -0.004 0.000 1.024 165 G CA 0.661 45.759 45.100 -0.002 0.000 0.784 165 G HN 1.691 nan 8.290 nan 0.000 0.507 166 A N -1.466 121.351 122.820 -0.005 0.000 2.630 166 A HA 0.845 5.166 4.320 0.000 0.000 0.287 166 A C 1.163 178.741 177.584 -0.010 0.000 1.040 166 A CA 1.188 53.220 52.037 -0.008 0.000 0.971 166 A CB 0.093 19.087 19.000 -0.010 0.000 1.241 166 A HN 2.092 nan 8.150 nan 0.000 0.558 167 A N 0.395 123.211 122.820 -0.007 0.000 2.448 167 A HA 0.603 4.923 4.320 0.000 0.000 0.239 167 A C 1.024 178.601 177.584 -0.011 0.000 1.080 167 A CA 0.431 52.464 52.037 -0.007 0.000 0.779 167 A CB -0.122 18.877 19.000 -0.001 0.000 1.026 167 A HN 1.562 nan 8.150 nan 0.000 0.499 168 A N 0.492 123.303 122.820 -0.015 0.000 2.292 168 A HA 0.626 4.946 4.320 0.000 0.000 0.265 168 A C 0.773 178.350 177.584 -0.012 0.000 1.133 168 A CA 0.247 52.272 52.037 -0.019 0.000 0.807 168 A CB -0.206 18.777 19.000 -0.029 0.000 1.102 168 A HN 1.845 nan 8.150 nan 0.000 0.502 169 G N -2.314 106.477 108.800 -0.014 0.000 2.568 169 G HA2 0.635 4.595 3.960 0.000 0.000 0.313 169 G HA3 0.635 4.595 3.960 0.000 0.000 0.313 169 G C -0.091 174.803 174.900 -0.009 0.000 1.227 169 G CA -0.143 44.952 45.100 -0.009 0.000 0.979 169 G HN 1.477 nan 8.290 nan 0.000 0.486 170 A N -0.241 122.577 122.820 -0.004 0.000 2.545 170 A HA 0.529 4.849 4.320 0.000 0.000 0.253 170 A C 1.541 179.120 177.584 -0.008 0.000 1.074 170 A CA 1.089 53.125 52.037 -0.002 0.000 0.760 170 A CB -0.621 18.380 19.000 0.003 0.000 1.005 170 A HN 2.651 nan 8.150 nan 0.000 0.506 171 A N 1.881 124.694 122.820 -0.012 0.000 2.771 171 A HA -0.006 4.314 4.320 0.000 0.000 0.294 171 A C 1.171 178.742 177.584 -0.022 0.000 1.500 171 A CA 1.610 53.636 52.037 -0.018 0.000 0.829 171 A CB -1.566 17.427 19.000 -0.012 0.000 0.998 171 A HN 2.551 nan 8.150 nan 0.000 0.526 172 G N -1.938 106.848 108.800 -0.024 0.000 4.831 172 G HA2 0.592 4.552 3.960 0.000 0.000 0.231 172 G HA3 0.592 4.552 3.960 0.000 0.000 0.231 172 G C 0.380 175.261 174.900 -0.030 0.000 1.006 172 G CA 0.601 45.686 45.100 -0.024 0.000 0.792 172 G HN 1.568 nan 8.290 nan 0.000 0.546 173 G N -0.288 108.487 108.800 -0.041 0.000 4.658 173 G HA2 0.421 4.381 3.960 0.000 0.000 0.279 173 G HA3 0.421 4.381 3.960 0.000 0.000 0.279 173 G C 0.707 175.570 174.900 -0.063 0.000 0.997 173 G CA 0.633 45.702 45.100 -0.051 0.000 0.765 173 G HN 0.781 nan 8.290 nan 0.000 0.442 174 A N 0.652 123.439 122.820 -0.056 0.000 2.711 174 A HA 0.622 4.942 4.320 0.000 0.000 0.242 174 A C 1.479 179.032 177.584 -0.052 0.000 1.607 174 A CA 0.763 52.764 52.037 -0.059 0.000 1.370 174 A CB -0.435 18.536 19.000 -0.049 0.000 0.934 174 A HN 0.940 nan 8.150 nan 0.000 0.628 175 A N -0.699 122.088 122.820 -0.054 0.000 2.585 175 A HA 0.669 4.989 4.320 0.000 0.000 0.266 175 A C 1.053 178.611 177.584 -0.044 0.000 1.178 175 A CA 0.557 52.568 52.037 -0.043 0.000 0.966 175 A CB -0.281 18.697 19.000 -0.037 0.000 1.170 175 A HN 1.131 nan 8.150 nan 0.000 0.558 176 A N 0.418 123.203 122.820 -0.058 0.000 2.425 176 A HA 0.623 4.943 4.320 0.000 0.000 0.242 176 A C 0.935 178.502 177.584 -0.029 0.000 1.077 176 A CA 0.395 52.401 52.037 -0.051 0.000 0.781 176 A CB -0.076 18.873 19.000 -0.086 0.000 1.020 176 A HN 1.388 nan 8.150 nan 0.000 0.494 177 A N 0.463 123.278 122.820 -0.008 0.000 2.267 177 A HA 0.747 5.068 4.320 0.000 0.000 0.271 177 A C 0.655 178.254 177.584 0.024 0.000 1.131 177 A CA 0.223 52.263 52.037 0.006 0.000 0.818 177 A CB 0.201 19.206 19.000 0.009 0.000 1.118 177 A HN 2.142 nan 8.150 nan 0.000 0.501 178 G N -3.511 105.304 108.800 0.024 0.000 2.682 178 G HA2 0.589 4.549 3.960 0.000 0.000 0.290 178 G HA3 0.589 4.549 3.960 0.000 0.000 0.290 178 G C 0.025 174.941 174.900 0.027 0.000 1.425 178 G CA 0.181 45.298 45.100 0.029 0.000 0.807 178 G HN 1.443 nan 8.290 nan 0.000 0.482 179 A N -0.546 122.289 122.820 0.026 0.000 2.276 179 A HA 0.571 4.891 4.320 0.000 0.000 0.212 179 A C 1.709 179.299 177.584 0.011 0.000 1.230 179 A CA 1.307 53.343 52.037 -0.001 0.000 0.844 179 A CB -0.956 18.033 19.000 -0.018 0.000 0.860 179 A HN 2.671 nan 8.150 nan 0.000 0.486 180 A N -1.404 121.443 122.820 0.045 0.000 2.869 180 A HA -0.206 4.114 4.320 0.000 0.000 0.280 180 A C 0.618 178.190 177.584 -0.020 0.000 1.458 180 A CA 1.702 53.766 52.037 0.046 0.000 0.776 180 A CB -2.038 17.046 19.000 0.141 0.000 1.028 180 A HN 0.683 nan 8.150 nan 0.000 0.547 181 E N -2.185 118.023 120.200 0.012 0.000 2.932 181 E HA 0.078 4.428 4.350 0.000 0.000 0.275 181 E C 1.444 178.086 176.600 0.071 0.000 1.151 181 E CA 0.197 56.628 56.400 0.051 0.000 1.978 181 E CB -0.137 29.597 29.700 0.057 0.000 2.499 181 E HN 0.972 nan 8.360 nan 0.000 1.028 182 I N -0.257 120.340 120.570 0.046 0.000 3.564 182 I HA 0.128 4.299 4.170 0.000 0.000 0.294 182 I C 1.185 177.321 176.117 0.033 0.000 1.289 182 I CA 0.368 61.691 61.300 0.037 0.000 1.325 182 I CB 0.024 38.035 38.000 0.019 0.000 1.039 182 I HN 0.014 nan 8.210 nan 0.000 0.474 183 C N -0.030 119.300 119.300 0.050 0.000 2.688 183 C HA 0.356 4.816 4.460 0.000 0.000 0.297 183 C C 1.212 176.292 174.990 0.150 0.000 1.308 183 C CA -0.133 58.920 59.018 0.057 0.000 1.726 183 C CB -1.664 26.091 27.740 0.026 0.000 1.982 183 C HN 0.752 nan 8.230 nan 0.000 0.604 184 F N -1.343 118.592 119.950 -0.026 0.000 2.495 184 F HA 0.265 4.792 4.527 0.000 0.000 0.326 184 F C 1.589 177.383 175.800 -0.011 0.000 0.815 184 F CA 0.228 58.216 58.000 -0.019 0.000 1.045 184 F CB -0.138 38.851 39.000 -0.018 0.000 0.946 184 F HN -0.066 nan 8.300 nan 0.000 0.683 185 L N 1.928 123.275 121.223 0.206 0.000 1.994 185 L HA -0.089 4.251 4.340 0.000 0.000 0.208 185 L C -0.485 176.406 176.870 0.035 0.000 1.071 185 L CA 1.449 56.363 54.840 0.124 0.000 0.745 185 L CB -1.879 40.245 42.059 0.107 0.000 0.892 185 L HN 0.122 nan 8.230 nan 0.000 0.431 186 P HA -0.121 nan 4.420 nan 0.000 0.225 186 P C 0.959 178.238 177.300 -0.035 0.000 1.156 186 P CA 1.209 64.306 63.100 -0.005 0.000 0.787 186 P CB 0.064 31.763 31.700 -0.002 0.000 0.802 187 E N -0.046 120.113 120.200 -0.069 0.000 2.435 187 E HA 0.191 4.541 4.350 0.000 0.000 0.195 187 E C 0.860 177.364 176.600 -0.159 0.000 1.029 187 E CA 0.325 56.657 56.400 -0.114 0.000 0.865 187 E CB -0.337 29.274 29.700 -0.148 0.000 0.833 187 E HN 0.085 nan 8.360 nan 0.000 0.510 188 A N 0.968 123.694 122.820 -0.156 0.000 2.665 188 A HA -0.314 4.006 4.320 0.000 0.000 0.301 188 A C 1.633 179.008 177.584 -0.348 0.000 1.509 188 A CA 0.781 52.714 52.037 -0.173 0.000 0.789 188 A CB -1.931 17.021 19.000 -0.080 0.000 1.024 188 A HN 0.426 nan 8.150 nan 0.000 0.460 189 A N -0.854 121.538 122.820 -0.713 0.000 1.883 189 A HA 0.266 4.586 4.320 0.000 0.000 0.217 189 A C 3.042 180.297 177.584 -0.548 0.000 1.186 189 A CA 2.686 54.288 52.037 -0.725 0.000 0.624 189 A CB -1.043 17.358 19.000 -0.997 0.000 0.822 189 A HN 2.758 nan 8.150 nan 0.000 0.444 190 G N -1.210 107.214 108.800 -0.627 0.000 2.746 190 G HA2 -0.122 3.838 3.960 0.000 0.000 0.236 190 G HA3 -0.122 3.838 3.960 0.000 0.000 0.236 190 G C 0.901 175.843 174.900 0.070 0.000 1.172 190 G CA 1.404 46.483 45.100 -0.035 0.000 0.736 190 G HN 1.846 nan 8.290 nan 0.000 0.519 191 A N 0.815 123.621 122.820 -0.024 0.000 2.366 191 A HA 0.787 5.107 4.320 0.000 0.000 0.250 191 A C 1.208 178.821 177.584 0.049 0.000 1.099 191 A CA 1.090 53.129 52.037 0.003 0.000 0.794 191 A CB -0.004 18.982 19.000 -0.024 0.000 1.056 191 A HN 2.242 nan 8.150 nan 0.000 0.499 192 A N -0.403 122.423 122.820 0.011 0.000 2.492 192 A HA 0.434 4.754 4.320 0.000 0.000 0.236 192 A C 1.150 178.727 177.584 -0.012 0.000 1.078 192 A CA 0.365 52.403 52.037 0.002 0.000 0.773 192 A CB -0.354 18.618 19.000 -0.047 0.000 1.023 192 A HN 2.115 nan 8.150 nan 0.000 0.504 193 A N 1.245 124.003 122.820 -0.102 0.000 2.426 193 A HA 0.442 4.762 4.320 0.000 0.000 0.247 193 A C 1.498 178.878 177.584 -0.340 0.000 1.389 193 A CA 0.919 52.755 52.037 -0.334 0.000 1.129 193 A CB -1.319 17.201 19.000 -0.801 0.000 0.928 193 A HN 1.435 nan 8.150 nan 0.000 0.557 194 A N 0.486 123.242 122.820 -0.108 0.000 1.909 194 A HA 0.011 4.331 4.320 0.000 0.000 0.215 194 A C 1.658 179.237 177.584 -0.010 0.000 1.392 194 A CA 1.395 53.432 52.037 0.001 0.000 0.599 194 A CB -0.576 18.567 19.000 0.239 0.000 1.029 194 A HN 0.389 nan 8.150 nan 0.000 0.480 195 D N 0.153 120.676 120.400 0.205 0.000 2.178 195 D HA -0.089 4.551 4.640 0.000 0.000 0.202 195 D C 1.451 177.844 176.300 0.155 0.000 0.974 195 D CA 1.004 55.167 54.000 0.272 0.000 0.841 195 D CB -0.380 40.553 40.800 0.221 0.000 0.953 195 D HN 0.339 nan 8.370 nan 0.000 0.478 196 N N 0.409 119.129 118.700 0.034 0.000 2.459 196 N HA -0.006 4.734 4.740 0.000 0.000 0.181 196 N C 1.561 177.013 175.510 -0.097 0.000 1.046 196 N CA 0.643 53.697 53.050 0.007 0.000 0.904 196 N CB -0.082 38.432 38.487 0.045 0.000 0.964 196 N HN 0.106 nan 8.380 nan 0.000 0.444 197 A N 0.002 122.626 122.820 -0.326 0.000 1.972 197 A HA -0.053 4.268 4.320 0.000 0.000 0.219 197 A C 1.715 178.906 177.584 -0.656 0.000 1.169 197 A CA 0.953 52.617 52.037 -0.622 0.000 0.635 197 A CB -0.645 17.725 19.000 -1.050 0.000 0.810 197 A HN 0.214 nan 8.150 nan 0.000 0.446 198 F N -1.132 118.753 119.950 -0.108 0.000 2.335 198 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 198 F C 2.728 178.507 175.800 -0.035 0.000 1.091 198 F CA 1.255 59.217 58.000 -0.064 0.000 1.399 198 F CB -0.667 38.312 39.000 -0.036 0.000 1.067 198 F HN 0.176 nan 8.300 nan 0.000 0.520 199 T N 0.478 115.089 114.554 0.096 0.000 2.788 199 T HA -0.122 4.228 4.350 0.000 0.000 0.268 199 T C 2.028 176.725 174.700 -0.005 0.000 1.044 199 T CA 1.350 63.477 62.100 0.045 0.000 1.139 199 T CB -0.327 68.567 68.868 0.043 0.000 0.867 199 T HN 0.159 nan 8.240 nan 0.000 0.454 200 L N -0.036 121.162 121.223 -0.041 0.000 2.005 200 L HA 0.008 4.348 4.340 0.000 0.000 0.207 200 L C 3.093 179.886 176.870 -0.128 0.000 1.072 200 L CA 1.452 56.240 54.840 -0.086 0.000 0.744 200 L CB -0.456 41.543 42.059 -0.100 0.000 0.895 200 L HN 0.145 nan 8.230 nan 0.000 0.433 201 R N -0.984 119.436 120.500 -0.132 0.000 2.105 201 R HA -0.166 4.174 4.340 0.000 0.000 0.239 201 R C 2.382 178.652 176.300 -0.050 0.000 1.135 201 R CA 1.890 57.928 56.100 -0.102 0.000 0.967 201 R CB -0.530 29.712 30.300 -0.096 0.000 0.861 201 R HN 0.272 nan 8.270 nan 0.000 0.442 202 T N -0.686 113.860 114.554 -0.014 0.000 2.896 202 T HA -0.012 4.338 4.350 0.000 0.000 0.263 202 T C 1.837 176.511 174.700 -0.043 0.000 1.050 202 T CA 1.242 63.338 62.100 -0.008 0.000 1.140 202 T CB -0.200 68.681 68.868 0.023 0.000 0.877 202 T HN 0.468 nan 8.240 nan 0.000 0.457 203 G N 1.391 110.156 108.800 -0.058 0.000 2.421 203 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 203 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 203 G C 1.527 176.358 174.900 -0.114 0.000 1.171 203 G CA 0.719 45.774 45.100 -0.075 0.000 0.775 203 G HN 0.513 nan 8.290 nan 0.000 0.543 204 L N -0.101 121.016 121.223 -0.176 0.000 2.042 204 L HA -0.194 4.146 4.340 0.000 0.000 0.210 204 L C 3.219 180.002 176.870 -0.145 0.000 1.076 204 L CA 1.548 56.234 54.840 -0.258 0.000 0.749 204 L CB -0.442 41.346 42.059 -0.452 0.000 0.893 204 L HN 0.314 nan 8.230 nan 0.000 0.432 205 Q N -0.723 119.021 119.800 -0.093 0.000 2.046 205 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 205 Q C 2.238 178.210 176.000 -0.046 0.000 0.975 205 Q CA 1.116 56.894 55.803 -0.042 0.000 0.836 205 Q CB -0.058 28.668 28.738 -0.020 0.000 0.896 205 Q HN 0.403 nan 8.270 nan 0.000 0.428 206 E N 0.242 120.406 120.200 -0.061 0.000 2.077 206 E HA -0.141 4.210 4.350 0.000 0.000 0.193 206 E C 2.194 178.723 176.600 -0.119 0.000 0.989 206 E CA 0.966 57.321 56.400 -0.076 0.000 0.800 206 E CB -0.079 29.579 29.700 -0.070 0.000 0.746 206 E HN 0.163 nan 8.360 nan 0.000 0.452 207 V N 1.531 121.367 119.914 -0.129 0.000 2.358 207 V HA -0.231 3.889 4.120 0.000 0.000 0.246 207 V C 2.458 178.452 176.094 -0.166 0.000 1.047 207 V CA 1.704 63.886 62.300 -0.198 0.000 1.035 207 V CB -0.813 30.950 31.823 -0.100 0.000 0.658 207 V HN 0.235 nan 8.190 nan 0.000 0.452 208 A N 0.077 122.881 122.820 -0.025 0.000 1.902 208 A HA -0.244 4.076 4.320 0.000 0.000 0.217 208 A C 2.362 179.967 177.584 0.034 0.000 1.181 208 A CA 1.933 54.009 52.037 0.064 0.000 0.623 208 A CB -0.514 18.521 19.000 0.058 0.000 0.818 208 A HN 0.506 nan 8.150 nan 0.000 0.443 209 R N -0.771 119.719 120.500 -0.018 0.000 2.105 209 R HA -0.079 4.261 4.340 0.000 0.000 0.239 209 R C 2.131 178.400 176.300 -0.053 0.000 1.135 209 R CA 1.544 57.632 56.100 -0.020 0.000 0.967 209 R CB -0.253 30.030 30.300 -0.028 0.000 0.861 209 R HN 0.452 nan 8.270 nan 0.000 0.442 210 R N -0.602 119.805 120.500 -0.155 0.000 2.339 210 R HA -0.050 4.290 4.340 0.000 0.000 0.199 210 R C 0.399 176.541 176.300 -0.265 0.000 1.018 210 R CA 0.779 56.730 56.100 -0.248 0.000 1.036 210 R CB 0.246 30.326 30.300 -0.367 0.000 0.899 210 R HN 0.392 nan 8.270 nan 0.000 0.473 211 Y N -0.095 120.208 120.300 0.005 0.000 2.716 211 Y HA 0.223 4.773 4.550 -0.000 0.000 0.260 211 Y C 0.025 175.933 175.900 0.014 0.000 1.141 211 Y CA -0.910 57.195 58.100 0.008 0.000 1.168 211 Y CB 0.502 38.966 38.460 0.008 0.000 1.189 211 Y HN 0.023 nan 8.280 nan 0.000 0.549 212 N N 0.372 119.149 118.700 0.130 0.000 2.725 212 N HA -0.195 4.545 4.740 0.000 0.000 0.249 212 N C -0.244 175.320 175.510 0.090 0.000 1.103 212 N CA 0.989 54.092 53.050 0.088 0.000 0.707 212 N CB -1.081 37.453 38.487 0.078 0.000 1.043 212 N HN 0.502 nan 8.380 nan 0.000 0.553 213 A N -0.343 122.537 122.820 0.100 0.000 2.507 213 A HA 0.927 5.247 4.320 0.000 0.000 0.284 213 A C -0.291 177.349 177.584 0.092 0.000 1.281 213 A CA -0.662 51.435 52.037 0.101 0.000 0.744 213 A CB 1.680 20.746 19.000 0.110 0.000 1.332 213 A HN 0.228 nan 8.150 nan 0.000 0.454 214 I N -3.790 116.847 120.570 0.111 0.000 3.095 214 I HA 0.882 5.052 4.170 0.000 0.000 0.310 214 I C -0.416 175.776 176.117 0.125 0.000 1.196 214 I CA -0.825 60.541 61.300 0.110 0.000 0.985 214 I CB 1.202 39.276 38.000 0.124 0.000 1.250 214 I HN 1.077 nan 8.210 nan 0.000 0.446 215 A N 2.195 125.079 122.820 0.107 0.000 2.469 215 A HA 0.942 5.262 4.320 0.000 0.000 0.299 215 A C -0.504 177.163 177.584 0.139 0.000 1.098 215 A CA -0.116 51.989 52.037 0.114 0.000 0.737 215 A CB 1.698 20.715 19.000 0.029 0.000 1.312 215 A HN 1.293 nan 8.150 nan 0.000 0.414 216 S N -0.869 114.939 115.700 0.181 0.000 2.625 216 S HA 0.749 5.220 4.470 0.000 0.000 0.271 216 S C -0.196 174.509 174.600 0.175 0.000 1.161 216 S CA 0.055 58.361 58.200 0.176 0.000 0.820 216 S CB 1.418 64.760 63.200 0.236 0.000 1.137 216 S HN 2.119 nan 8.310 nan 0.000 0.470 217 A N -0.099 122.802 122.820 0.135 0.000 2.589 217 A HA 0.780 5.100 4.320 0.000 0.000 0.283 217 A C 0.821 178.467 177.584 0.103 0.000 1.187 217 A CA 0.079 52.186 52.037 0.117 0.000 0.957 217 A CB -0.608 18.439 19.000 0.078 0.000 1.175 217 A HN 1.619 nan 8.150 nan 0.000 0.532 218 A N 0.528 123.418 122.820 0.117 0.000 2.505 218 A HA 0.464 4.784 4.320 0.000 0.000 0.271 218 A C 1.529 179.166 177.584 0.088 0.000 1.112 218 A CA 0.477 52.573 52.037 0.099 0.000 0.781 218 A CB -0.164 18.901 19.000 0.108 0.000 1.059 218 A HN 1.326 nan 8.150 nan 0.000 0.508 219 A N 2.761 125.622 122.820 0.069 0.000 2.024 219 A HA 0.215 4.535 4.320 0.000 0.000 0.220 219 A C 1.504 179.118 177.584 0.050 0.000 1.164 219 A CA 1.865 53.936 52.037 0.057 0.000 0.643 219 A CB -0.077 18.957 19.000 0.057 0.000 0.806 219 A HN 1.991 nan 8.150 nan 0.000 0.451 220 A N -1.733 121.120 122.820 0.056 0.000 2.992 220 A HA 0.656 4.976 4.320 0.000 0.000 0.263 220 A C 1.186 178.809 177.584 0.064 0.000 0.928 220 A CA 0.673 52.741 52.037 0.052 0.000 1.061 220 A CB -0.451 18.574 19.000 0.041 0.000 1.173 220 A HN 0.944 nan 8.150 nan 0.000 0.482 221 A N -0.167 122.712 122.820 0.097 0.000 2.032 221 A HA 0.366 4.686 4.320 0.000 0.000 0.221 221 A C 1.268 178.922 177.584 0.116 0.000 1.165 221 A CA 1.817 53.936 52.037 0.136 0.000 0.645 221 A CB -0.123 19.051 19.000 0.291 0.000 0.807 221 A HN 1.860 nan 8.150 nan 0.000 0.453 222 A N -2.291 120.593 122.820 0.106 0.000 2.549 222 A HA 0.711 5.031 4.320 0.000 0.000 0.297 222 A C -0.024 177.592 177.584 0.054 0.000 1.061 222 A CA -0.111 51.974 52.037 0.081 0.000 0.690 222 A CB 0.480 19.550 19.000 0.116 0.000 1.287 222 A HN 1.371 nan 8.150 nan 0.000 0.402 223 A N 0.499 123.343 122.820 0.041 0.000 2.346 223 A HA 0.653 4.974 4.320 0.000 0.000 0.252 223 A C 1.324 178.925 177.584 0.028 0.000 1.089 223 A CA 0.638 52.694 52.037 0.031 0.000 0.797 223 A CB -0.444 18.572 19.000 0.026 0.000 1.047 223 A HN 2.772 nan 8.150 nan 0.000 0.494 224 A N -1.636 121.196 122.820 0.021 0.000 2.798 224 A HA 0.188 4.508 4.320 0.000 0.000 0.282 224 A C 0.716 178.309 177.584 0.014 0.000 1.464 224 A CA 1.910 53.957 52.037 0.016 0.000 0.844 224 A CB -1.944 17.065 19.000 0.015 0.000 1.006 224 A HN 2.742 nan 8.150 nan 0.000 0.577 225 A N -2.040 120.790 122.820 0.016 0.000 2.583 225 A HA 1.017 5.337 4.320 0.000 0.000 0.289 225 A C 0.333 177.920 177.584 0.004 0.000 1.151 225 A CA 0.180 52.223 52.037 0.009 0.000 0.695 225 A CB -0.128 18.882 19.000 0.017 0.000 1.290 225 A HN 2.190 nan 8.150 nan 0.000 0.419 226 A N -0.864 121.949 122.820 -0.011 0.000 2.387 226 A HA 0.669 4.989 4.320 0.000 0.000 0.251 226 A C 0.687 178.260 177.584 -0.018 0.000 1.113 226 A CA 0.592 52.615 52.037 -0.024 0.000 0.794 226 A CB -0.125 18.845 19.000 -0.050 0.000 1.069 226 A HN 2.431 nan 8.150 nan 0.000 0.506 227 G N -2.857 105.924 108.800 -0.030 0.000 2.682 227 G HA2 0.627 4.587 3.960 0.000 0.000 0.290 227 G HA3 0.627 4.587 3.960 0.000 0.000 0.290 227 G C -0.384 174.492 174.900 -0.041 0.000 1.425 227 G CA -0.002 45.088 45.100 -0.015 0.000 0.807 227 G HN 1.591 nan 8.290 nan 0.000 0.482 228 A N 0.338 123.152 122.820 -0.011 0.000 3.048 228 A HA 0.580 4.900 4.320 0.000 0.000 0.264 228 A C 1.221 178.801 177.584 -0.007 0.000 1.796 228 A CA 0.507 52.540 52.037 -0.007 0.000 1.445 228 A CB -1.020 18.010 19.000 0.050 0.000 1.074 228 A HN 1.462 nan 8.150 nan 0.000 0.621 229 G N 0.275 109.031 108.800 -0.073 0.000 2.664 229 G HA2 0.360 4.320 3.960 0.000 0.000 0.242 229 G HA3 0.360 4.320 3.960 0.000 0.000 0.242 229 G C 0.658 175.534 174.900 -0.041 0.000 1.225 229 G CA 0.380 45.418 45.100 -0.103 0.000 0.849 229 G HN 1.204 nan 8.290 nan 0.000 0.581 230 S N -0.807 114.945 115.700 0.086 0.000 2.740 230 S HA 0.247 4.717 4.470 0.000 0.000 0.244 230 S C 0.126 174.904 174.600 0.298 0.000 1.101 230 S CA -0.619 57.715 58.200 0.222 0.000 1.123 230 S CB -0.573 62.791 63.200 0.273 0.000 1.012 230 S HN 0.695 nan 8.310 nan 0.000 0.491 231 H N 2.255 121.360 119.070 0.058 0.000 2.929 231 H HA 0.376 4.932 4.556 0.000 0.000 0.358 231 H C 0.715 175.924 175.328 -0.197 0.000 1.111 231 H CA 0.612 56.639 56.048 -0.034 0.000 1.409 231 H CB 0.581 30.334 29.762 -0.015 0.000 1.373 231 H HN 0.677 nan 8.280 nan 0.000 0.610 232 S N 2.128 117.715 115.700 -0.188 0.000 2.638 232 S HA 0.612 5.082 4.470 0.000 0.000 0.274 232 S C -0.720 173.769 174.600 -0.184 0.000 1.157 232 S CA -1.110 56.781 58.200 -0.515 0.000 0.826 232 S CB 1.569 63.946 63.200 -1.371 0.000 1.139 232 S HN 0.674 nan 8.310 nan 0.000 0.474 233 I N -2.465 117.947 120.570 -0.263 0.000 2.608 233 I HA 0.881 5.051 4.170 0.000 0.000 0.295 233 I C -1.997 173.932 176.117 -0.313 0.000 1.049 233 I CA -0.879 60.355 61.300 -0.111 0.000 1.063 233 I CB 1.626 39.579 38.000 -0.080 0.000 1.248 233 I HN 0.753 nan 8.210 nan 0.000 0.424 234 W N 3.512 124.818 121.300 0.011 0.000 3.022 234 W HA 0.670 5.330 4.660 -0.000 0.000 0.335 234 W C -1.027 175.502 176.519 0.016 0.000 1.133 234 W CA 0.119 57.486 57.345 0.037 0.000 1.219 234 W CB 2.004 31.536 29.460 0.120 0.000 1.409 234 W HN 0.616 nan 8.180 nan 0.000 0.507 235 D N 0.621 120.963 120.400 -0.095 0.000 2.653 235 D HA 0.664 5.304 4.640 0.000 0.000 0.258 235 D C -1.962 173.870 176.300 -0.779 0.000 1.252 235 D CA -0.375 53.275 54.000 -0.583 0.000 0.777 235 D CB 2.187 42.811 40.800 -0.293 0.000 1.339 235 D HN 0.061 nan 8.370 nan 0.000 0.422 236 V N 0.265 119.560 119.914 -1.032 0.000 2.925 236 V HA 1.020 5.140 4.120 0.000 0.000 0.311 236 V C 0.379 176.205 176.094 -0.446 0.000 1.104 236 V CA -0.241 61.600 62.300 -0.765 0.000 0.954 236 V CB 1.805 32.970 31.823 -1.097 0.000 1.022 236 V HN 0.776 nan 8.190 nan 0.000 0.427 237 G N 1.294 109.943 108.800 -0.251 0.000 2.646 237 G HA2 0.933 4.893 3.960 0.000 0.000 0.291 237 G HA3 0.933 4.893 3.960 0.000 0.000 0.291 237 G C -1.470 173.380 174.900 -0.083 0.000 1.445 237 G CA 0.003 45.012 45.100 -0.152 0.000 0.814 237 G HN 1.336 nan 8.290 nan 0.000 0.495 238 A N -0.951 121.835 122.820 -0.057 0.000 2.606 238 A HA 0.911 5.231 4.320 0.000 0.000 0.293 238 A C 0.712 178.281 177.584 -0.024 0.000 1.082 238 A CA 0.465 52.484 52.037 -0.030 0.000 0.685 238 A CB 0.937 19.928 19.000 -0.015 0.000 1.284 238 A HN 2.722 nan 8.150 nan 0.000 0.408 239 A N -0.469 122.341 122.820 -0.016 0.000 2.765 239 A HA 0.254 4.574 4.320 0.000 0.000 0.286 239 A C 2.090 179.664 177.584 -0.017 0.000 1.457 239 A CA 2.454 54.483 52.037 -0.013 0.000 0.899 239 A CB -1.746 17.249 19.000 -0.008 0.000 0.983 239 A HN 3.158 nan 8.150 nan 0.000 0.584 240 G N -3.374 105.412 108.800 -0.023 0.000 2.141 240 G HA2 0.170 4.130 3.960 0.000 0.000 0.231 240 G HA3 0.170 4.130 3.960 0.000 0.000 0.231 240 G C 0.707 175.589 174.900 -0.030 0.000 0.984 240 G CA 1.238 46.323 45.100 -0.025 0.000 0.660 240 G HN 2.854 nan 8.290 nan 0.000 0.525 241 T N -2.070 112.463 114.554 -0.035 0.000 2.906 241 T HA 0.637 4.988 4.350 0.000 0.000 0.295 241 T C -0.207 174.458 174.700 -0.058 0.000 1.061 241 T CA -0.375 61.703 62.100 -0.037 0.000 1.000 241 T CB 2.228 71.082 68.868 -0.024 0.000 1.103 241 T HN 0.367 nan 8.240 nan 0.000 0.486 242 N N 0.581 119.245 118.700 -0.060 0.000 2.454 242 N HA 0.248 4.988 4.740 0.000 0.000 0.254 242 N C 0.560 176.028 175.510 -0.070 0.000 1.228 242 N CA 0.177 53.176 53.050 -0.085 0.000 0.900 242 N CB 1.228 39.683 38.487 -0.053 0.000 1.089 242 N HN 0.894 nan 8.380 nan 0.000 0.449 243 A N 3.373 126.121 122.820 -0.121 0.000 2.469 243 A HA 0.226 4.546 4.320 0.000 0.000 0.245 243 A C 0.539 178.182 177.584 0.099 0.000 1.221 243 A CA -0.272 51.732 52.037 -0.056 0.000 0.946 243 A CB -0.008 18.926 19.000 -0.110 0.000 1.049 243 A HN 0.566 nan 8.150 nan 0.000 0.529 244 F N 0.161 120.040 119.950 -0.119 0.000 2.714 244 F HA 0.430 4.957 4.527 0.000 0.000 0.294 244 F C 1.533 177.296 175.800 -0.062 0.000 1.120 244 F CA -0.692 57.241 58.000 -0.112 0.000 1.398 244 F CB -0.612 38.307 39.000 -0.136 0.000 1.120 244 F HN 0.191 nan 8.300 nan 0.000 0.589 245 A N 0.355 123.254 122.820 0.130 0.000 2.498 245 A HA 0.515 4.835 4.320 0.000 0.000 0.239 245 A C 0.842 178.456 177.584 0.050 0.000 1.068 245 A CA 1.026 53.104 52.037 0.069 0.000 0.766 245 A CB -0.372 18.654 19.000 0.043 0.000 1.003 245 A HN 0.499 nan 8.150 nan 0.000 0.497 246 G N -0.843 107.979 108.800 0.037 0.000 2.393 246 G HA2 0.583 4.543 3.960 0.000 0.000 0.264 246 G HA3 0.583 4.543 3.960 0.000 0.000 0.264 246 G C -0.003 174.913 174.900 0.027 0.000 1.221 246 G CA 0.114 45.231 45.100 0.028 0.000 0.912 246 G HN 1.612 nan 8.290 nan 0.000 0.483 247 A N -0.437 122.398 122.820 0.025 0.000 2.508 247 A HA 0.670 4.991 4.320 0.000 0.000 0.257 247 A C 1.284 178.888 177.584 0.034 0.000 1.226 247 A CA 1.274 53.327 52.037 0.027 0.000 0.947 247 A CB -0.480 18.533 19.000 0.023 0.000 1.079 247 A HN 1.804 nan 8.150 nan 0.000 0.531 248 S N -0.414 115.308 115.700 0.036 0.000 2.632 248 S HA 0.537 5.007 4.470 0.000 0.000 0.267 248 S C 0.917 175.570 174.600 0.089 0.000 1.193 248 S CA 0.083 58.318 58.200 0.057 0.000 1.003 248 S CB -0.079 63.147 63.200 0.042 0.000 1.073 248 S HN 1.016 nan 8.310 nan 0.000 0.553 249 G N -0.655 108.238 108.800 0.155 0.000 2.287 249 G HA2 0.428 4.388 3.960 0.000 0.000 0.235 249 G HA3 0.428 4.388 3.960 0.000 0.000 0.235 249 G C 0.871 175.876 174.900 0.175 0.000 1.258 249 G CA 0.003 45.212 45.100 0.183 0.000 0.884 249 G HN 2.090 nan 8.290 nan 0.000 0.518 250 A N 2.168 125.055 122.820 0.110 0.000 2.771 250 A HA -0.243 4.077 4.320 0.000 0.000 0.294 250 A C 1.713 179.342 177.584 0.075 0.000 1.500 250 A CA 1.856 53.946 52.037 0.088 0.000 0.829 250 A CB -1.580 17.483 19.000 0.106 0.000 0.998 250 A HN 1.900 nan 8.150 nan 0.000 0.526 251 R N -4.725 115.813 120.500 0.063 0.000 3.951 251 R HA -0.237 4.103 4.340 0.000 0.000 0.352 251 R C 0.747 177.072 176.300 0.043 0.000 1.178 251 R CA 1.152 57.281 56.100 0.047 0.000 0.949 251 R CB -2.746 27.578 30.300 0.040 0.000 1.452 251 R HN 2.064 nan 8.270 nan 0.000 0.540 252 A N 0.349 123.192 122.820 0.038 0.000 2.261 252 A HA 0.557 4.877 4.320 0.000 0.000 0.275 252 A C 0.662 178.235 177.584 -0.019 0.000 1.246 252 A CA 0.888 52.916 52.037 -0.015 0.000 0.810 252 A CB 0.610 19.566 19.000 -0.073 0.000 1.168 252 A HN 0.197 nan 8.150 nan 0.000 0.506 253 T N -2.215 112.300 114.554 -0.065 0.000 2.787 253 T HA 0.467 4.817 4.350 0.000 0.000 0.297 253 T C 1.010 175.665 174.700 -0.074 0.000 1.221 253 T CA -0.455 61.623 62.100 -0.036 0.000 1.006 253 T CB 0.540 69.415 68.868 0.012 0.000 1.328 253 T HN 0.409 nan 8.240 nan 0.000 0.509 254 L N 0.752 121.955 121.223 -0.034 0.000 2.046 254 L HA -0.030 4.311 4.340 0.000 0.000 0.208 254 L C 2.851 179.708 176.870 -0.023 0.000 1.077 254 L CA 1.784 56.603 54.840 -0.036 0.000 0.747 254 L CB -0.689 41.367 42.059 -0.005 0.000 0.896 254 L HN 0.743 nan 8.230 nan 0.000 0.432 255 T N -0.414 114.160 114.554 0.034 0.000 2.867 255 T HA -0.092 4.258 4.350 0.000 0.000 0.268 255 T C 1.784 176.547 174.700 0.104 0.000 1.057 255 T CA 1.339 63.516 62.100 0.128 0.000 1.136 255 T CB -0.246 68.741 68.868 0.198 0.000 0.874 255 T HN 0.505 nan 8.240 nan 0.000 0.466 256 G N 0.503 109.217 108.800 -0.144 0.000 2.421 256 G HA2 -0.048 3.913 3.960 0.000 0.000 0.216 256 G HA3 -0.048 3.913 3.960 0.000 0.000 0.216 256 G C 1.892 176.511 174.900 -0.467 0.000 1.171 256 G CA 0.917 45.623 45.100 -0.657 0.000 0.775 256 G HN 0.627 nan 8.290 nan 0.000 0.543 257 A N 0.641 123.247 122.820 -0.357 0.000 1.972 257 A HA -0.001 4.319 4.320 0.000 0.000 0.219 257 A C 2.305 179.744 177.584 -0.242 0.000 1.169 257 A CA 1.975 53.773 52.037 -0.398 0.000 0.635 257 A CB -0.305 18.497 19.000 -0.331 0.000 0.810 257 A HN 0.403 nan 8.150 nan 0.000 0.446 258 K N -1.796 118.543 120.400 -0.100 0.000 2.103 258 K HA -0.157 4.163 4.320 0.000 0.000 0.204 258 K C 1.751 178.341 176.600 -0.015 0.000 1.052 258 K CA 1.329 57.592 56.287 -0.039 0.000 0.945 258 K CB -0.240 32.272 32.500 0.021 0.000 0.722 258 K HN 0.645 nan 8.250 nan 0.000 0.443 259 W N 1.549 122.761 121.300 -0.147 0.000 2.335 259 W HA -0.117 4.543 4.660 0.000 0.000 0.311 259 W C 1.819 178.230 176.519 -0.180 0.000 1.213 259 W CA 1.025 58.304 57.345 -0.109 0.000 1.274 259 W CB -0.531 28.917 29.460 -0.019 0.000 1.148 259 W HN -0.019 nan 8.180 nan 0.000 0.498 260 L N -0.359 120.818 121.223 -0.077 0.000 2.042 260 L HA -0.246 4.094 4.340 0.000 0.000 0.210 260 L C 2.621 179.395 176.870 -0.160 0.000 1.076 260 L CA 1.446 56.174 54.840 -0.187 0.000 0.749 260 L CB -1.342 40.457 42.059 -0.433 0.000 0.893 260 L HN -0.008 nan 8.230 nan 0.000 0.432 261 A N 0.278 122.999 122.820 -0.164 0.000 1.908 261 A HA -0.164 4.156 4.320 0.000 0.000 0.218 261 A C 2.406 179.932 177.584 -0.097 0.000 1.181 261 A CA 1.878 53.846 52.037 -0.115 0.000 0.627 261 A CB -1.328 17.610 19.000 -0.104 0.000 0.818 261 A HN 0.458 nan 8.150 nan 0.000 0.445 262 G N -0.222 108.504 108.800 -0.123 0.000 2.421 262 G HA2 -0.177 3.784 3.960 0.000 0.000 0.216 262 G HA3 -0.177 3.784 3.960 0.000 0.000 0.216 262 G C 1.574 176.401 174.900 -0.122 0.000 1.171 262 G CA 1.058 46.070 45.100 -0.146 0.000 0.775 262 G HN 0.433 nan 8.290 nan 0.000 0.543 263 L N -0.112 121.047 121.223 -0.107 0.000 2.042 263 L HA -0.047 4.293 4.340 0.000 0.000 0.210 263 L C 2.954 179.790 176.870 -0.057 0.000 1.076 263 L CA 0.645 55.434 54.840 -0.085 0.000 0.749 263 L CB -0.416 41.605 42.059 -0.064 0.000 0.893 263 L HN 0.190 nan 8.230 nan 0.000 0.432 264 L N -0.527 120.669 121.223 -0.044 0.000 2.017 264 L HA -0.220 4.120 4.340 0.000 0.000 0.208 264 L C 2.863 179.721 176.870 -0.021 0.000 1.073 264 L CA 1.314 56.144 54.840 -0.016 0.000 0.745 264 L CB -0.733 41.327 42.059 0.002 0.000 0.894 264 L HN 0.251 nan 8.230 nan 0.000 0.432 265 A N -0.227 122.572 122.820 -0.036 0.000 1.933 265 A HA -0.102 4.218 4.320 0.000 0.000 0.218 265 A C 2.368 179.930 177.584 -0.036 0.000 1.175 265 A CA 1.659 53.675 52.037 -0.035 0.000 0.628 265 A CB -0.607 18.365 19.000 -0.046 0.000 0.814 265 A HN 0.405 nan 8.150 nan 0.000 0.444 266 A N -0.689 122.101 122.820 -0.050 0.000 2.208 266 A HA 0.454 4.774 4.320 0.000 0.000 0.209 266 A C 2.229 179.794 177.584 -0.033 0.000 1.161 266 A CA 1.198 53.206 52.037 -0.048 0.000 0.782 266 A CB -0.664 18.293 19.000 -0.072 0.000 0.816 266 A HN 0.915 nan 8.150 nan 0.000 0.477 267 A N 0.402 123.206 122.820 -0.026 0.000 1.948 267 A HA 0.037 4.357 4.320 0.000 0.000 0.220 267 A C 2.357 179.939 177.584 -0.003 0.000 1.177 267 A CA 1.962 53.991 52.037 -0.014 0.000 0.636 267 A CB -0.869 18.127 19.000 -0.007 0.000 0.815 267 A HN 1.112 nan 8.150 nan 0.000 0.449 268 A N -1.354 121.464 122.820 -0.003 0.000 2.172 268 A HA 0.309 4.629 4.320 0.000 0.000 0.216 268 A C 2.051 179.637 177.584 0.004 0.000 1.154 268 A CA 1.894 53.932 52.037 0.002 0.000 0.701 268 A CB -0.446 18.554 19.000 0.001 0.000 0.789 268 A HN 1.106 nan 8.150 nan 0.000 0.465 269 A N -1.568 121.251 122.820 -0.001 0.000 2.074 269 A HA 0.586 4.906 4.320 0.000 0.000 0.200 269 A C 2.183 179.770 177.584 0.006 0.000 1.335 269 A CA 1.023 53.060 52.037 0.002 0.000 0.922 269 A CB -0.676 18.320 19.000 -0.006 0.000 0.972 269 A HN 0.864 nan 8.150 nan 0.000 0.475 270 A N 0.526 123.345 122.820 -0.002 0.000 1.978 270 A HA 0.141 4.461 4.320 0.000 0.000 0.220 270 A C 2.320 179.920 177.584 0.027 0.000 1.170 270 A CA 1.990 54.030 52.037 0.005 0.000 0.636 270 A CB -0.859 18.131 19.000 -0.016 0.000 0.810 270 A HN 1.169 nan 8.150 nan 0.000 0.448 271 A N -0.146 122.690 122.820 0.026 0.000 2.024 271 A HA 0.104 4.424 4.320 0.000 0.000 0.220 271 A C 2.368 179.978 177.584 0.043 0.000 1.164 271 A CA 1.912 53.971 52.037 0.038 0.000 0.643 271 A CB -0.837 18.181 19.000 0.031 0.000 0.806 271 A HN 1.130 nan 8.150 nan 0.000 0.451 272 A N -0.862 121.980 122.820 0.037 0.000 2.070 272 A HA 0.227 4.547 4.320 0.000 0.000 0.220 272 A C 2.231 179.847 177.584 0.053 0.000 1.159 272 A CA 1.975 54.036 52.037 0.040 0.000 0.656 272 A CB -0.479 18.540 19.000 0.033 0.000 0.800 272 A HN 1.004 nan 8.150 nan 0.000 0.453 273 A N -1.200 121.658 122.820 0.062 0.000 1.984 273 A HA 0.564 4.884 4.320 0.000 0.000 0.203 273 A C 2.251 179.891 177.584 0.093 0.000 1.292 273 A CA 1.043 53.129 52.037 0.081 0.000 0.782 273 A CB -0.653 18.400 19.000 0.088 0.000 0.924 273 A HN 0.892 nan 8.150 nan 0.000 0.475 274 A N -0.696 122.180 122.820 0.093 0.000 2.119 274 A HA 0.488 4.808 4.320 0.000 0.000 0.216 274 A C 1.400 179.045 177.584 0.101 0.000 1.152 274 A CA 1.437 53.542 52.037 0.113 0.000 0.708 274 A CB -0.325 18.740 19.000 0.108 0.000 0.805 274 A HN 1.226 nan 8.150 nan 0.000 0.460 275 A N -1.200 121.668 122.820 0.080 0.000 2.806 275 A HA 0.629 4.949 4.320 0.000 0.000 0.266 275 A C 1.027 178.647 177.584 0.060 0.000 0.926 275 A CA 0.506 52.585 52.037 0.070 0.000 1.068 275 A CB -0.485 18.553 19.000 0.062 0.000 1.189 275 A HN 0.863 nan 8.150 nan 0.000 0.481 276 A N -0.403 122.455 122.820 0.064 0.000 2.277 276 A HA 0.503 4.823 4.320 0.000 0.000 0.208 276 A C 1.064 178.679 177.584 0.050 0.000 1.202 276 A CA 1.289 53.361 52.037 0.058 0.000 0.762 276 A CB -0.446 18.595 19.000 0.068 0.000 0.770 276 A HN 1.707 nan 8.150 nan 0.000 0.487 277 A N -2.802 120.047 122.820 0.048 0.000 2.587 277 A HA 0.688 5.008 4.320 0.000 0.000 0.293 277 A C 0.935 178.541 177.584 0.038 0.000 1.087 277 A CA 0.059 52.121 52.037 0.041 0.000 0.692 277 A CB 0.189 19.214 19.000 0.043 0.000 1.291 277 A HN 1.034 nan 8.150 nan 0.000 0.407 278 A N 0.453 123.292 122.820 0.031 0.000 2.024 278 A HA 0.189 4.509 4.320 0.000 0.000 0.220 278 A C 2.194 179.797 177.584 0.031 0.000 1.164 278 A CA 2.598 54.652 52.037 0.028 0.000 0.643 278 A CB -0.878 18.135 19.000 0.022 0.000 0.806 278 A HN 2.017 nan 8.150 nan 0.000 0.451 279 A N -0.205 122.635 122.820 0.033 0.000 1.972 279 A HA 0.146 4.467 4.320 0.000 0.000 0.219 279 A C 2.434 180.043 177.584 0.043 0.000 1.169 279 A CA 1.980 54.039 52.037 0.037 0.000 0.635 279 A CB -0.806 18.218 19.000 0.041 0.000 0.810 279 A HN 1.028 nan 8.150 nan 0.000 0.446 280 A N -0.359 122.489 122.820 0.047 0.000 1.929 280 A HA 0.288 4.608 4.320 0.000 0.000 0.216 280 A C 2.448 180.061 177.584 0.049 0.000 1.176 280 A CA 1.638 53.707 52.037 0.053 0.000 0.628 280 A CB -0.838 18.198 19.000 0.061 0.000 0.816 280 A HN 0.974 nan 8.150 nan 0.000 0.444 281 A N 0.046 122.891 122.820 0.042 0.000 1.933 281 A HA 0.168 4.488 4.320 0.000 0.000 0.218 281 A C 2.463 180.067 177.584 0.033 0.000 1.175 281 A CA 1.959 54.018 52.037 0.036 0.000 0.628 281 A CB -0.904 18.114 19.000 0.031 0.000 0.814 281 A HN 0.979 nan 8.150 nan 0.000 0.444 282 A N -0.138 122.702 122.820 0.033 0.000 1.898 282 A HA 0.189 4.509 4.320 0.000 0.000 0.216 282 A C 2.482 180.086 177.584 0.033 0.000 1.181 282 A CA 1.942 53.998 52.037 0.031 0.000 0.620 282 A CB -0.961 18.057 19.000 0.029 0.000 0.819 282 A HN 1.049 nan 8.150 nan 0.000 0.442 283 A N -0.264 122.580 122.820 0.039 0.000 1.972 283 A HA 0.204 4.524 4.320 0.000 0.000 0.219 283 A C 2.290 179.902 177.584 0.047 0.000 1.169 283 A CA 1.803 53.865 52.037 0.042 0.000 0.635 283 A CB -0.748 18.280 19.000 0.047 0.000 0.810 283 A HN 1.083 nan 8.150 nan 0.000 0.446 284 A N -0.661 122.188 122.820 0.048 0.000 2.238 284 A HA 0.567 4.888 4.320 0.000 0.000 0.208 284 A C 1.349 178.954 177.584 0.035 0.000 1.177 284 A CA 0.711 52.776 52.037 0.046 0.000 0.804 284 A CB -0.896 18.132 19.000 0.046 0.000 0.823 284 A HN 0.929 nan 8.150 nan 0.000 0.482 285 A N -0.039 122.799 122.820 0.031 0.000 2.429 285 A HA 0.523 4.843 4.320 0.000 0.000 0.242 285 A C 0.946 178.544 177.584 0.022 0.000 1.088 285 A CA 0.113 52.165 52.037 0.025 0.000 0.784 285 A CB -0.314 18.700 19.000 0.023 0.000 1.038 285 A HN 1.464 nan 8.150 nan 0.000 0.501 286 A N -0.101 122.729 122.820 0.018 0.000 2.540 286 A HA 0.521 4.841 4.320 0.000 0.000 0.239 286 A C 0.797 178.390 177.584 0.015 0.000 1.061 286 A CA 0.823 52.868 52.037 0.015 0.000 0.758 286 A CB -0.612 18.395 19.000 0.012 0.000 0.991 286 A HN 2.491 nan 8.150 nan 0.000 0.502 287 G N -0.980 107.828 108.800 0.014 0.000 2.338 287 G HA2 0.592 4.552 3.960 0.000 0.000 0.295 287 G HA3 0.592 4.552 3.960 0.000 0.000 0.295 287 G C 0.341 175.248 174.900 0.011 0.000 1.461 287 G CA -0.098 45.009 45.100 0.013 0.000 0.817 287 G HN 1.531 nan 8.290 nan 0.000 0.556 288 A N -0.742 122.083 122.820 0.009 0.000 2.178 288 A HA 0.441 4.761 4.320 0.000 0.000 0.218 288 A C 1.864 179.454 177.584 0.010 0.000 1.157 288 A CA 2.634 54.675 52.037 0.007 0.000 0.689 288 A CB -0.182 18.820 19.000 0.004 0.000 0.787 288 A HN 2.078 nan 8.150 nan 0.000 0.465 289 A N -1.612 121.218 122.820 0.016 0.000 2.624 289 A HA 0.691 5.011 4.320 0.000 0.000 0.287 289 A C 0.852 178.460 177.584 0.039 0.000 1.087 289 A CA 0.511 52.563 52.037 0.025 0.000 0.964 289 A CB -0.600 18.414 19.000 0.023 0.000 1.231 289 A HN 0.924 nan 8.150 nan 0.000 0.551 290 A N -0.389 122.451 122.820 0.033 0.000 2.429 290 A HA 0.546 4.866 4.320 0.000 0.000 0.242 290 A C 1.049 178.659 177.584 0.042 0.000 1.088 290 A CA 0.552 52.614 52.037 0.041 0.000 0.784 290 A CB 0.240 19.258 19.000 0.030 0.000 1.038 290 A HN 1.500 nan 8.150 nan 0.000 0.501 291 A N -0.198 122.651 122.820 0.050 0.000 2.585 291 A HA 0.551 4.871 4.320 0.000 0.000 0.266 291 A C 1.498 179.092 177.584 0.016 0.000 1.178 291 A CA 0.908 52.960 52.037 0.026 0.000 0.966 291 A CB -0.380 18.645 19.000 0.043 0.000 1.170 291 A HN 1.665 nan 8.150 nan 0.000 0.558 292 A N 0.029 122.863 122.820 0.024 0.000 2.168 292 A HA 0.442 4.762 4.320 0.000 0.000 0.215 292 A C 1.464 179.056 177.584 0.013 0.000 1.152 292 A CA 0.843 52.892 52.037 0.021 0.000 0.716 292 A CB -0.545 18.469 19.000 0.024 0.000 0.794 292 A HN 1.195 nan 8.150 nan 0.000 0.465 293 A N 0.874 123.699 122.820 0.008 0.000 2.639 293 A HA 0.348 4.668 4.320 0.000 0.000 0.295 293 A C 0.803 178.393 177.584 0.010 0.000 1.443 293 A CA 0.524 52.564 52.037 0.006 0.000 1.117 293 A CB -1.177 17.822 19.000 -0.001 0.000 1.098 293 A HN 0.269 nan 8.150 nan 0.000 0.552 294 T N 2.335 116.899 114.554 0.016 0.000 3.738 294 T HA 0.420 4.770 4.350 0.000 0.000 0.231 294 T C 0.320 175.049 174.700 0.049 0.000 0.967 294 T CA 0.887 63.002 62.100 0.026 0.000 1.227 294 T CB -1.364 67.516 68.868 0.019 0.000 1.136 294 T HN 1.116 nan 8.240 nan 0.000 0.807 295 A N 4.767 127.626 122.820 0.064 0.000 2.593 295 A HA 0.812 5.132 4.320 0.000 0.000 0.290 295 A C -1.257 176.428 177.584 0.169 0.000 1.126 295 A CA -1.080 51.016 52.037 0.099 0.000 0.695 295 A CB 1.344 20.355 19.000 0.018 0.000 1.290 295 A HN 0.747 nan 8.150 nan 0.000 0.414 296 W N 0.388 121.670 121.300 -0.030 0.000 2.882 296 W HA 0.795 5.455 4.660 0.000 0.000 0.345 296 W C -0.225 176.276 176.519 -0.029 0.000 1.125 296 W CA -0.585 56.740 57.345 -0.033 0.000 1.167 296 W CB 0.985 30.422 29.460 -0.038 0.000 1.431 296 W HN 1.733 nan 8.180 nan 0.000 0.543 297 G N -0.359 108.424 108.800 -0.027 0.000 2.323 297 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 297 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 297 G C -1.427 173.453 174.900 -0.034 0.000 1.278 297 G CA 0.067 45.021 45.100 -0.244 0.000 0.860 297 G HN 1.225 nan 8.290 nan 0.000 0.504 298 A N -1.830 120.949 122.820 -0.068 0.000 2.674 298 A HA 0.817 5.138 4.320 0.000 0.000 0.274 298 A C 0.913 178.480 177.584 -0.028 0.000 1.065 298 A CA 1.254 53.283 52.037 -0.014 0.000 0.978 298 A CB -0.034 18.970 19.000 0.007 0.000 1.242 298 A HN 2.198 nan 8.150 nan 0.000 0.583 299 A N -1.120 121.671 122.820 -0.048 0.000 1.996 299 A HA 0.629 4.949 4.320 0.000 0.000 0.185 299 A C 1.173 178.732 177.584 -0.042 0.000 1.803 299 A CA 0.822 52.834 52.037 -0.041 0.000 1.335 299 A CB -0.581 18.390 19.000 -0.049 0.000 1.486 299 A HN 1.359 nan 8.150 nan 0.000 0.408 300 A N 1.173 123.958 122.820 -0.059 0.000 2.899 300 A HA 0.536 4.856 4.320 0.000 0.000 0.287 300 A C 1.416 178.979 177.584 -0.036 0.000 1.715 300 A CA 0.657 52.662 52.037 -0.053 0.000 1.393 300 A CB -0.774 18.181 19.000 -0.075 0.000 1.070 300 A HN 1.351 nan 8.150 nan 0.000 0.587 301 A N 2.267 125.073 122.820 -0.022 0.000 2.024 301 A HA 0.059 4.379 4.320 0.000 0.000 0.220 301 A C 2.238 179.817 177.584 -0.009 0.000 1.164 301 A CA 1.946 53.977 52.037 -0.011 0.000 0.643 301 A CB -0.376 18.623 19.000 -0.001 0.000 0.806 301 A HN 1.452 nan 8.150 nan 0.000 0.451 302 A N -1.386 121.427 122.820 -0.011 0.000 2.119 302 A HA 0.116 4.437 4.320 0.000 0.000 0.217 302 A C 1.089 178.663 177.584 -0.017 0.000 1.153 302 A CA 0.547 52.580 52.037 -0.007 0.000 0.692 302 A CB -0.916 18.082 19.000 -0.004 0.000 0.799 302 A HN 0.504 nan 8.150 nan 0.000 0.458 303 C N 0.073 119.359 119.300 -0.023 0.000 2.648 303 C HA 0.394 4.854 4.460 0.000 0.000 0.419 303 C C 2.132 177.110 174.990 -0.019 0.000 1.352 303 C CA 0.016 59.024 59.018 -0.017 0.000 1.816 303 C CB 0.104 27.830 27.740 -0.023 0.000 2.598 303 C HN 0.629 nan 8.230 nan 0.000 0.598 304 A N 3.487 126.300 122.820 -0.012 0.000 2.070 304 A HA 0.042 4.362 4.320 0.000 0.000 0.220 304 A C 0.895 178.463 177.584 -0.026 0.000 1.159 304 A CA 1.239 53.254 52.037 -0.036 0.000 0.656 304 A CB -0.202 18.789 19.000 -0.014 0.000 0.800 304 A HN 0.852 nan 8.150 nan 0.000 0.453 305 L N 0.709 121.952 121.223 0.034 0.000 2.594 305 L HA 0.247 4.587 4.340 0.000 0.000 0.245 305 L C -0.610 176.333 176.870 0.121 0.000 1.460 305 L CA -0.765 54.117 54.840 0.070 0.000 0.865 305 L CB 0.236 42.349 42.059 0.090 0.000 1.131 305 L HN 0.077 nan 8.230 nan 0.000 0.506 306 N N 1.389 120.132 118.700 0.070 0.000 2.344 306 N HA 0.170 4.910 4.740 0.000 0.000 0.236 306 N C -0.206 175.374 175.510 0.117 0.000 1.279 306 N CA 0.089 53.189 53.050 0.083 0.000 0.882 306 N CB 0.942 39.451 38.487 0.036 0.000 1.110 306 N HN 0.173 nan 8.380 nan 0.000 0.436 307 I N 1.231 121.882 120.570 0.135 0.000 2.315 307 I HA 0.163 4.333 4.170 0.000 0.000 0.291 307 I C 0.495 176.660 176.117 0.080 0.000 1.006 307 I CA -0.988 60.383 61.300 0.119 0.000 1.265 307 I CB 0.180 38.277 38.000 0.163 0.000 1.387 307 I HN 0.418 nan 8.210 nan 0.000 0.475 308 A N 6.346 129.209 122.820 0.072 0.000 2.981 308 A HA 0.515 4.836 4.320 0.000 0.000 0.280 308 A C 0.962 178.577 177.584 0.050 0.000 1.743 308 A CA -0.393 51.677 52.037 0.054 0.000 1.430 308 A CB -0.742 18.289 19.000 0.052 0.000 1.085 308 A HN 0.829 nan 8.150 nan 0.000 0.597 309 A N 1.324 124.172 122.820 0.046 0.000 2.531 309 A HA 0.544 4.864 4.320 0.000 0.000 0.236 309 A C 0.666 178.267 177.584 0.029 0.000 1.062 309 A CA 0.712 52.773 52.037 0.040 0.000 0.760 309 A CB 0.057 19.078 19.000 0.036 0.000 0.995 309 A HN 2.118 nan 8.150 nan 0.000 0.501 310 A N 0.645 123.481 122.820 0.027 0.000 2.587 310 A HA 0.722 5.042 4.320 0.000 0.000 0.293 310 A C 0.721 178.316 177.584 0.017 0.000 1.087 310 A CA 0.067 52.116 52.037 0.020 0.000 0.692 310 A CB 0.537 19.549 19.000 0.019 0.000 1.291 310 A HN 2.059 nan 8.150 nan 0.000 0.407 311 A N 0.459 123.287 122.820 0.013 0.000 1.929 311 A HA 0.453 4.773 4.320 0.000 0.000 0.216 311 A C 1.397 178.987 177.584 0.011 0.000 1.176 311 A CA 1.675 53.719 52.037 0.011 0.000 0.628 311 A CB -0.611 18.394 19.000 0.008 0.000 0.816 311 A HN 2.214 nan 8.150 nan 0.000 0.444 312 A N -0.653 122.173 122.820 0.010 0.000 2.320 312 A HA 0.596 4.916 4.320 0.000 0.000 0.287 312 A C 1.380 178.971 177.584 0.011 0.000 1.181 312 A CA 0.250 52.292 52.037 0.008 0.000 0.831 312 A CB 0.335 19.338 19.000 0.005 0.000 1.102 312 A HN 1.064 nan 8.150 nan 0.000 0.513 313 A N 2.870 125.697 122.820 0.011 0.000 1.940 313 A HA -0.153 4.167 4.320 0.000 0.000 0.219 313 A C 1.912 179.504 177.584 0.013 0.000 1.176 313 A CA 1.886 53.932 52.037 0.015 0.000 0.631 313 A CB -0.418 18.590 19.000 0.014 0.000 0.814 313 A HN 0.875 nan 8.150 nan 0.000 0.446 314 K N -0.938 119.464 120.400 0.004 0.000 2.281 314 K HA -0.116 4.204 4.320 0.000 0.000 0.203 314 K C 1.644 178.241 176.600 -0.005 0.000 1.046 314 K CA 0.991 57.274 56.287 -0.005 0.000 0.938 314 K CB -0.267 32.227 32.500 -0.010 0.000 0.737 314 K HN 0.491 nan 8.250 nan 0.000 0.458 315 G N 0.473 109.275 108.800 0.005 0.000 3.088 315 G HA2 0.154 4.114 3.960 0.000 0.000 0.217 315 G HA3 0.154 4.114 3.960 0.000 0.000 0.217 315 G C 0.173 175.088 174.900 0.025 0.000 1.159 315 G CA -0.113 44.992 45.100 0.008 0.000 0.760 315 G HN 0.236 nan 8.290 nan 0.000 0.550 316 A N 0.543 123.385 122.820 0.037 0.000 2.476 316 A HA 0.589 4.909 4.320 0.000 0.000 0.275 316 A C 0.281 177.926 177.584 0.102 0.000 1.133 316 A CA 0.249 52.322 52.037 0.060 0.000 0.797 316 A CB 0.062 19.097 19.000 0.058 0.000 1.081 316 A HN 0.447 nan 8.150 nan 0.000 0.510 317 Q N 0.715 120.585 119.800 0.116 0.000 2.857 317 Q HA 0.700 5.040 4.340 0.000 0.000 0.319 317 Q C -0.576 175.529 176.000 0.175 0.000 0.963 317 Q CA -0.834 55.084 55.803 0.192 0.000 0.770 317 Q CB 1.918 30.720 28.738 0.106 0.000 1.492 317 Q HN 0.857 nan 8.270 nan 0.000 0.493 318 I N -2.475 118.233 120.570 0.230 0.000 3.023 318 I HA 0.690 4.860 4.170 0.000 0.000 0.312 318 I C -0.965 175.253 176.117 0.169 0.000 1.056 318 I CA -0.672 60.722 61.300 0.156 0.000 1.033 318 I CB 2.270 40.328 38.000 0.096 0.000 1.233 318 I HN 0.601 nan 8.210 nan 0.000 0.462 319 E N 2.827 123.101 120.200 0.123 0.000 2.316 319 E HA 0.382 4.732 4.350 0.000 0.000 0.254 319 E C -1.670 174.959 176.600 0.048 0.000 0.902 319 E CA -0.652 55.798 56.400 0.083 0.000 0.801 319 E CB 1.260 30.984 29.700 0.040 0.000 1.270 319 E HN 0.712 nan 8.360 nan 0.000 0.414 320 N N 3.031 121.771 118.700 0.068 0.000 2.456 320 N HA 0.293 5.033 4.740 0.000 0.000 0.288 320 N C -0.166 175.281 175.510 -0.105 0.000 1.059 320 N CA -0.370 52.681 53.050 0.002 0.000 0.946 320 N CB 1.426 39.932 38.487 0.031 0.000 1.150 320 N HN 0.427 nan 8.380 nan 0.000 0.479 321 K N 0.110 120.399 120.400 -0.185 0.000 2.517 321 K HA 0.286 4.606 4.320 0.000 0.000 0.210 321 K C 0.101 176.636 176.600 -0.108 0.000 1.166 321 K CA -0.130 55.897 56.287 -0.434 0.000 1.030 321 K CB 0.968 33.044 32.500 -0.707 0.000 0.974 321 K HN 0.436 nan 8.250 nan 0.000 0.585 322 A N 1.897 124.705 122.820 -0.020 0.000 2.426 322 A HA 0.354 4.674 4.320 0.000 0.000 0.247 322 A C 0.460 178.093 177.584 0.082 0.000 1.389 322 A CA 0.426 52.481 52.037 0.030 0.000 1.129 322 A CB -0.508 18.498 19.000 0.010 0.000 0.928 322 A HN 0.291 nan 8.150 nan 0.000 0.557 323 G N -2.357 106.527 108.800 0.139 0.000 2.608 323 G HA2 0.703 4.663 3.960 0.000 0.000 0.291 323 G HA3 0.703 4.663 3.960 0.000 0.000 0.291 323 G C -1.114 173.894 174.900 0.179 0.000 1.425 323 G CA 0.111 45.304 45.100 0.156 0.000 0.787 323 G HN 1.059 nan 8.290 nan 0.000 0.484 324 A N -1.058 121.847 122.820 0.142 0.000 2.527 324 A HA 0.865 5.185 4.320 0.000 0.000 0.293 324 A C 0.936 178.583 177.584 0.106 0.000 1.117 324 A CA 0.453 52.557 52.037 0.112 0.000 0.723 324 A CB 1.306 20.357 19.000 0.084 0.000 1.313 324 A HN 2.189 nan 8.150 nan 0.000 0.411 325 A N 0.098 122.970 122.820 0.087 0.000 2.216 325 A HA 0.288 4.608 4.320 0.000 0.000 0.214 325 A C 1.901 179.522 177.584 0.062 0.000 1.160 325 A CA 1.907 53.989 52.037 0.074 0.000 0.725 325 A CB -0.774 18.270 19.000 0.073 0.000 0.784 325 A HN 1.893 nan 8.150 nan 0.000 0.472 326 A N -0.212 122.649 122.820 0.069 0.000 2.178 326 A HA 0.399 4.719 4.320 0.000 0.000 0.218 326 A C 1.520 179.146 177.584 0.070 0.000 1.157 326 A CA 0.917 52.994 52.037 0.066 0.000 0.689 326 A CB -0.853 18.185 19.000 0.064 0.000 0.787 326 A HN 1.003 nan 8.150 nan 0.000 0.465 327 A N 0.221 123.087 122.820 0.077 0.000 2.409 327 A HA 0.314 4.635 4.320 0.000 0.000 0.246 327 A C 0.460 178.094 177.584 0.083 0.000 1.099 327 A CA -0.102 51.987 52.037 0.086 0.000 0.789 327 A CB -0.052 19.012 19.000 0.106 0.000 1.053 327 A HN 0.362 nan 8.150 nan 0.000 0.503 328 N N 0.590 119.355 118.700 0.107 0.000 2.462 328 N HA 0.291 5.031 4.740 0.000 0.000 0.242 328 N C -2.091 173.494 175.510 0.126 0.000 1.010 328 N CA -2.167 50.971 53.050 0.148 0.000 0.939 328 N CB 1.121 39.711 38.487 0.173 0.000 1.127 328 N HN 0.106 nan 8.380 nan 0.000 0.509 329 P HA -0.151 nan 4.420 nan 0.000 0.214 329 P C 0.784 178.096 177.300 0.019 0.000 1.163 329 P CA 1.574 64.587 63.100 -0.146 0.000 0.889 329 P CB 0.008 31.389 31.700 -0.532 0.000 0.790 330 Y N -1.021 119.418 120.300 0.232 0.000 2.181 330 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 330 Y C 2.355 178.344 175.900 0.149 0.000 1.146 330 Y CA 0.578 58.792 58.100 0.189 0.000 1.164 330 Y CB -0.866 37.700 38.460 0.177 0.000 0.982 330 Y HN -0.136 nan 8.280 nan 0.000 0.515 331 L N -1.371 120.028 121.223 0.293 0.000 2.179 331 L HA -0.140 4.200 4.340 0.000 0.000 0.208 331 L C 2.186 179.155 176.870 0.165 0.000 1.096 331 L CA 0.313 55.271 54.840 0.196 0.000 0.779 331 L CB -0.605 41.550 42.059 0.161 0.000 0.922 331 L HN 0.103 nan 8.230 nan 0.000 0.443 332 V N 0.175 120.195 119.914 0.176 0.000 2.295 332 V HA -0.277 3.844 4.120 0.000 0.000 0.246 332 V C 2.520 178.754 176.094 0.233 0.000 1.049 332 V CA 1.408 63.822 62.300 0.190 0.000 1.024 332 V CB -0.339 31.625 31.823 0.236 0.000 0.648 332 V HN 0.323 nan 8.190 nan 0.000 0.447 333 L N -0.128 121.281 121.223 0.309 0.000 2.079 333 L HA -0.219 4.121 4.340 0.000 0.000 0.210 333 L C 2.694 179.738 176.870 0.290 0.000 1.081 333 L CA 2.277 57.374 54.840 0.428 0.000 0.752 333 L CB -1.336 40.960 42.059 0.395 0.000 0.896 333 L HN 0.435 nan 8.230 nan 0.000 0.433 334 A N -0.109 122.835 122.820 0.207 0.000 1.855 334 A HA -0.078 4.242 4.320 0.000 0.000 0.215 334 A C 2.531 180.151 177.584 0.060 0.000 1.191 334 A CA 1.655 53.770 52.037 0.130 0.000 0.613 334 A CB -0.615 18.454 19.000 0.115 0.000 0.829 334 A HN 0.387 nan 8.150 nan 0.000 0.442 335 A N -1.637 121.212 122.820 0.048 0.000 1.898 335 A HA -0.091 4.229 4.320 0.000 0.000 0.216 335 A C 2.367 179.910 177.584 -0.068 0.000 1.181 335 A CA 2.348 54.383 52.037 -0.002 0.000 0.620 335 A CB -1.276 17.735 19.000 0.020 0.000 0.819 335 A HN 0.452 nan 8.150 nan 0.000 0.442 336 T N -0.976 113.512 114.554 -0.110 0.000 2.833 336 T HA -0.089 4.262 4.350 0.000 0.000 0.269 336 T C 1.751 176.284 174.700 -0.278 0.000 1.054 336 T CA 1.690 63.632 62.100 -0.264 0.000 1.135 336 T CB -0.335 68.246 68.868 -0.479 0.000 0.869 336 T HN 0.108 nan 8.240 nan 0.000 0.466 337 V N 1.462 121.272 119.914 -0.173 0.000 2.379 337 V HA -0.004 4.116 4.120 0.000 0.000 0.245 337 V C 2.952 178.925 176.094 -0.203 0.000 1.044 337 V CA 1.566 63.832 62.300 -0.057 0.000 1.036 337 V CB -1.178 30.740 31.823 0.159 0.000 0.664 337 V HN 0.558 nan 8.190 nan 0.000 0.453 338 A N 0.136 122.875 122.820 -0.134 0.000 1.940 338 A HA -0.173 4.147 4.320 0.000 0.000 0.219 338 A C 2.408 179.864 177.584 -0.213 0.000 1.176 338 A CA 2.198 54.148 52.037 -0.144 0.000 0.631 338 A CB -0.703 18.250 19.000 -0.078 0.000 0.814 338 A HN 0.570 nan 8.150 nan 0.000 0.446 339 A N -0.524 122.160 122.820 -0.227 0.000 1.877 339 A HA 0.137 4.458 4.320 0.000 0.000 0.216 339 A C 2.448 179.792 177.584 -0.400 0.000 1.186 339 A CA 1.922 53.812 52.037 -0.245 0.000 0.620 339 A CB -1.423 17.464 19.000 -0.188 0.000 0.822 339 A HN 0.742 nan 8.150 nan 0.000 0.443 340 G N -0.310 108.101 108.800 -0.648 0.000 2.418 340 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 340 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 340 G C 1.493 175.553 174.900 -1.400 0.000 1.158 340 G CA 0.929 45.230 45.100 -1.331 0.000 0.771 340 G HN 0.421 nan 8.290 nan 0.000 0.545 341 L N -0.143 120.520 121.223 -0.933 0.000 2.261 341 L HA -0.046 4.294 4.340 0.000 0.000 0.216 341 L C 2.170 178.860 176.870 -0.300 0.000 1.114 341 L CA 1.432 55.989 54.840 -0.472 0.000 0.777 341 L CB -0.059 41.849 42.059 -0.251 0.000 0.910 341 L HN 0.258 nan 8.230 nan 0.000 0.440 342 D N -1.400 118.822 120.400 -0.298 0.000 2.454 342 D HA 0.029 4.669 4.640 0.000 0.000 0.219 342 D C 2.088 178.280 176.300 -0.179 0.000 1.081 342 D CA 0.646 54.534 54.000 -0.187 0.000 0.867 342 D CB 0.310 41.026 40.800 -0.140 0.000 1.054 342 D HN 0.076 nan 8.370 nan 0.000 0.500 343 G N 1.624 110.280 108.800 -0.240 0.000 2.469 343 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 343 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 343 G C 1.606 176.426 174.900 -0.133 0.000 1.136 343 G CA 1.130 46.118 45.100 -0.187 0.000 0.759 343 G HN 0.523 nan 8.290 nan 0.000 0.562 344 I N -2.612 117.868 120.570 -0.150 0.000 3.176 344 I HA 0.075 4.245 4.170 0.000 0.000 0.275 344 I C 2.019 178.119 176.117 -0.029 0.000 1.298 344 I CA 0.973 62.250 61.300 -0.039 0.000 1.445 344 I CB -0.062 37.959 38.000 0.035 0.000 1.075 344 I HN 0.192 nan 8.210 nan 0.000 0.482 345 Q N 1.183 120.949 119.800 -0.056 0.000 2.431 345 Q HA 0.034 4.374 4.340 0.000 0.000 0.244 345 Q C 2.370 178.348 176.000 -0.036 0.000 0.880 345 Q CA 0.949 56.729 55.803 -0.038 0.000 0.954 345 Q CB 0.373 29.084 28.738 -0.046 0.000 1.105 345 Q HN 0.667 nan 8.270 nan 0.000 0.558 346 S N 0.803 116.474 115.700 -0.049 0.000 2.481 346 S HA 0.063 4.534 4.470 0.000 0.000 0.231 346 S C 1.453 176.034 174.600 -0.032 0.000 0.996 346 S CA 0.494 58.669 58.200 -0.041 0.000 0.942 346 S CB -0.130 63.040 63.200 -0.050 0.000 0.768 346 S HN 0.379 nan 8.310 nan 0.000 0.520 347 A N 0.473 123.274 122.820 -0.031 0.000 2.799 347 A HA -0.021 4.299 4.320 0.000 0.000 0.287 347 A C 0.960 178.527 177.584 -0.027 0.000 1.484 347 A CA 0.803 52.827 52.037 -0.023 0.000 0.813 347 A CB -2.466 16.527 19.000 -0.011 0.000 1.009 347 A HN 1.379 nan 8.150 nan 0.000 0.545 348 G N -1.746 107.031 108.800 -0.039 0.000 2.716 348 G HA2 0.624 4.584 3.960 0.000 0.000 0.251 348 G HA3 0.624 4.584 3.960 0.000 0.000 0.251 348 G C 0.195 175.067 174.900 -0.046 0.000 1.224 348 G CA 0.341 45.418 45.100 -0.039 0.000 0.891 348 G HN 2.114 nan 8.290 nan 0.000 0.561 349 A N -0.989 121.808 122.820 -0.039 0.000 2.435 349 A HA 0.723 5.043 4.320 0.000 0.000 0.304 349 A C 0.738 178.298 177.584 -0.040 0.000 1.064 349 A CA 0.097 52.107 52.037 -0.045 0.000 0.727 349 A CB 1.710 20.703 19.000 -0.011 0.000 1.284 349 A HN 1.717 nan 8.150 nan 0.000 0.415 350 A N 1.128 123.896 122.820 -0.087 0.000 2.259 350 A HA 0.552 4.872 4.320 0.000 0.000 0.208 350 A C 1.305 179.022 177.584 0.221 0.000 1.201 350 A CA 1.462 53.457 52.037 -0.071 0.000 0.824 350 A CB -1.499 17.183 19.000 -0.531 0.000 0.838 350 A HN 2.879 nan 8.150 nan 0.000 0.485 351 A N -1.832 121.101 122.820 0.189 0.000 6.484 351 A HA 0.141 4.461 4.320 0.000 0.000 0.261 351 A C 0.970 178.781 177.584 0.378 0.000 2.084 351 A CA 0.410 52.579 52.037 0.221 0.000 0.721 351 A CB -1.620 17.467 19.000 0.145 0.000 1.059 351 A HN 2.040 nan 8.150 nan 0.000 0.382 352 G N -1.061 107.851 108.800 0.187 0.000 2.544 352 G HA2 0.635 4.595 3.960 0.000 0.000 0.242 352 G HA3 0.635 4.595 3.960 0.000 0.000 0.242 352 G C 0.520 175.284 174.900 -0.226 0.000 1.247 352 G CA 0.795 45.936 45.100 0.068 0.000 0.840 352 G HN 2.336 nan 8.290 nan 0.000 0.578 353 A N 0.779 123.213 122.820 -0.644 0.000 2.462 353 A HA 0.577 4.897 4.320 0.000 0.000 0.243 353 A C 0.966 178.180 177.584 -0.617 0.000 1.076 353 A CA 0.361 51.646 52.037 -1.253 0.000 0.773 353 A CB 0.166 18.397 19.000 -1.282 0.000 1.010 353 A HN 1.851 nan 8.150 nan 0.000 0.493 354 A N 1.523 124.016 122.820 -0.546 0.000 2.404 354 A HA 0.540 4.860 4.320 0.000 0.000 0.273 354 A C 0.840 178.286 177.584 -0.230 0.000 1.144 354 A CA 0.361 52.224 52.037 -0.289 0.000 0.806 354 A CB -0.049 18.824 19.000 -0.212 0.000 1.080 354 A HN 2.121 nan 8.150 nan 0.000 0.509 355 A N 1.927 124.648 122.820 -0.165 0.000 2.704 355 A HA 0.631 4.951 4.320 0.000 0.000 0.260 355 A C 0.989 178.523 177.584 -0.083 0.000 1.144 355 A CA 0.820 52.785 52.037 -0.120 0.000 0.985 355 A CB -0.546 18.381 19.000 -0.122 0.000 1.256 355 A HN 1.547 nan 8.150 nan 0.000 0.598 356 A N 0.043 122.816 122.820 -0.078 0.000 2.710 356 A HA 0.530 4.850 4.320 0.000 0.000 0.253 356 A C 0.290 177.846 177.584 -0.046 0.000 1.658 356 A CA 0.179 52.182 52.037 -0.056 0.000 0.851 356 A CB -0.317 18.651 19.000 -0.053 0.000 1.658 356 A HN 0.279 nan 8.150 nan 0.000 0.585 357 D N -1.492 118.886 120.400 -0.036 0.000 2.364 357 D HA 0.287 4.928 4.640 0.000 0.000 0.236 357 D C 1.303 177.585 176.300 -0.030 0.000 1.221 357 D CA 0.955 54.937 54.000 -0.029 0.000 0.891 357 D CB 0.661 41.448 40.800 -0.022 0.000 1.190 357 D HN 0.545 nan 8.370 nan 0.000 0.449 358 A N 1.673 124.479 122.820 -0.023 0.000 2.076 358 A HA 0.265 4.585 4.320 0.000 0.000 0.220 358 A C 0.842 178.413 177.584 -0.020 0.000 1.160 358 A CA 1.725 53.750 52.037 -0.021 0.000 0.653 358 A CB -0.381 18.611 19.000 -0.013 0.000 0.801 358 A HN 0.647 nan 8.150 nan 0.000 0.455 359 A N -2.579 120.229 122.820 -0.019 0.000 2.520 359 A HA 0.821 5.141 4.320 0.000 0.000 0.298 359 A C -0.129 177.445 177.584 -0.017 0.000 1.051 359 A CA 0.145 52.173 52.037 -0.016 0.000 0.690 359 A CB 0.635 19.631 19.000 -0.007 0.000 1.281 359 A HN 2.204 nan 8.150 nan 0.000 0.402 360 A N 0.184 122.994 122.820 -0.016 0.000 2.438 360 A HA 0.565 4.886 4.320 0.000 0.000 0.684 360 A C 0.629 178.199 177.584 -0.024 0.000 0.156 360 A CA 0.257 52.285 52.037 -0.016 0.000 0.057 360 A CB -1.784 17.206 19.000 -0.016 0.000 3.956 360 A HN 2.967 nan 8.150 nan 0.000 0.547 361 A N -1.742 121.066 122.820 -0.020 0.000 1.978 361 A HA 0.275 4.595 4.320 0.000 0.000 0.260 361 A C 1.690 179.253 177.584 -0.035 0.000 1.340 361 A CA 1.773 53.794 52.037 -0.027 0.000 0.740 361 A CB -1.795 17.179 19.000 -0.043 0.000 1.189 361 A HN 2.693 nan 8.150 nan 0.000 0.299 362 A N 2.967 125.790 122.820 0.005 0.000 1.840 362 A HA 0.302 4.622 4.320 0.000 0.000 0.214 362 A C -0.750 176.843 177.584 0.015 0.000 1.198 362 A CA 1.141 53.194 52.037 0.027 0.000 0.608 362 A CB -1.043 17.995 19.000 0.065 0.000 0.839 362 A HN 0.671 nan 8.150 nan 0.000 0.443 363 P HA 0.022 nan 4.420 nan 0.000 0.251 363 P C 0.682 177.986 177.300 0.007 0.000 1.154 363 P CA 1.425 64.531 63.100 0.011 0.000 0.805 363 P CB -0.161 31.544 31.700 0.009 0.000 0.759 364 S N 3.026 118.731 115.700 0.008 0.000 3.118 364 S HA -0.386 4.084 4.470 0.000 0.000 0.631 364 S C 1.198 175.805 174.600 0.012 0.000 2.944 364 S CA 1.629 59.836 58.200 0.010 0.000 3.398 364 S CB -1.320 61.888 63.200 0.013 0.000 0.312 364 S HN 0.575 nan 8.310 nan 0.000 1.625 365 E N -0.035 120.173 120.200 0.013 0.000 3.673 365 E HA -0.290 4.060 4.350 0.000 0.000 0.332 365 E C 0.395 176.999 176.600 0.007 0.000 1.360 365 E CA 2.386 58.791 56.400 0.009 0.000 1.757 365 E CB -1.203 28.500 29.700 0.006 0.000 1.646 365 E HN 1.665 nan 8.360 nan 0.000 0.353 366 I N 0.385 120.958 120.570 0.005 0.000 2.722 366 I HA 0.509 4.679 4.170 0.000 0.000 0.292 366 I C -2.569 173.550 176.117 0.003 0.000 1.267 366 I CA -1.788 59.515 61.300 0.004 0.000 1.036 366 I CB 1.870 39.874 38.000 0.005 0.000 1.281 366 I HN 0.322 nan 8.210 nan 0.000 0.423 367 P HA 0.538 nan 4.420 nan 0.000 0.301 367 P C -0.213 177.089 177.300 0.003 0.000 1.361 367 P CA -0.483 62.619 63.100 0.003 0.000 0.994 367 P CB 1.930 33.631 31.700 0.002 0.000 1.234 368 G N 1.235 110.037 108.800 0.003 0.000 3.591 368 G HA2 0.208 4.168 3.960 0.000 0.000 0.282 368 G HA3 0.208 4.168 3.960 0.000 0.000 0.282 368 G C 0.024 174.927 174.900 0.004 0.000 1.238 368 G CA -0.256 44.846 45.100 0.004 0.000 0.993 368 G HN 0.343 nan 8.290 nan 0.000 0.542 369 K N -0.374 120.029 120.400 0.004 0.000 2.469 369 K HA 0.351 4.671 4.320 0.000 0.000 0.254 369 K C 0.545 177.148 176.600 0.004 0.000 0.939 369 K CA -1.097 55.192 56.287 0.004 0.000 0.812 369 K CB 1.800 34.302 32.500 0.004 0.000 1.301 369 K HN -0.197 nan 8.250 nan 0.000 0.433 370 M N 0.852 120.455 119.600 0.005 0.000 2.159 370 M HA -0.134 4.346 4.480 0.000 0.000 0.263 370 M C 1.856 178.159 176.300 0.004 0.000 1.063 370 M CA 1.703 57.006 55.300 0.005 0.000 1.110 370 M CB -0.740 31.864 32.600 0.006 0.000 1.374 370 M HN 0.799 nan 8.290 nan 0.000 0.411 371 E N 0.459 120.662 120.200 0.004 0.000 2.110 371 E HA -0.212 4.139 4.350 0.000 0.000 0.193 371 E C 1.391 177.992 176.600 0.002 0.000 0.988 371 E CA 1.282 57.684 56.400 0.003 0.000 0.804 371 E CB 0.160 29.862 29.700 0.003 0.000 0.745 371 E HN 0.448 nan 8.360 nan 0.000 0.458 372 D N -0.258 120.144 120.400 0.002 0.000 2.194 372 D HA -0.076 4.564 4.640 0.000 0.000 0.204 372 D C 1.822 178.122 176.300 0.001 0.000 0.964 372 D CA 0.947 54.948 54.000 0.001 0.000 0.846 372 D CB 0.034 40.834 40.800 0.001 0.000 0.962 372 D HN 0.263 nan 8.370 nan 0.000 0.490 373 A N 1.136 123.957 122.820 0.002 0.000 1.902 373 A HA -0.125 4.195 4.320 0.000 0.000 0.217 373 A C 2.359 179.944 177.584 0.001 0.000 1.181 373 A CA 0.866 52.904 52.037 0.001 0.000 0.623 373 A CB -0.715 18.287 19.000 0.003 0.000 0.818 373 A HN 0.166 nan 8.150 nan 0.000 0.443 374 L N -0.930 120.294 121.223 0.002 0.000 2.093 374 L HA -0.153 4.187 4.340 0.000 0.000 0.208 374 L C 3.090 179.960 176.870 -0.000 0.000 1.085 374 L CA 0.895 55.736 54.840 0.001 0.000 0.755 374 L CB -0.545 41.515 42.059 0.003 0.000 0.904 374 L HN 0.438 nan 8.230 nan 0.000 0.435 375 A N 0.229 123.049 122.820 -0.000 0.000 1.902 375 A HA -0.197 4.123 4.320 0.000 0.000 0.217 375 A C 2.555 180.137 177.584 -0.004 0.000 1.181 375 A CA 1.800 53.836 52.037 -0.002 0.000 0.623 375 A CB -0.712 18.287 19.000 -0.001 0.000 0.818 375 A HN 0.395 nan 8.150 nan 0.000 0.443 376 A N -0.460 122.357 122.820 -0.004 0.000 1.883 376 A HA -0.097 4.223 4.320 0.000 0.000 0.217 376 A C 2.073 179.651 177.584 -0.009 0.000 1.186 376 A CA 1.764 53.797 52.037 -0.007 0.000 0.624 376 A CB -0.711 18.285 19.000 -0.007 0.000 0.822 376 A HN 0.786 nan 8.150 nan 0.000 0.444 377 L N -0.171 121.048 121.223 -0.007 0.000 2.349 377 L HA -0.111 4.229 4.340 0.000 0.000 0.220 377 L C 1.401 178.268 176.870 -0.007 0.000 1.130 377 L CA 2.023 56.859 54.840 -0.007 0.000 0.791 377 L CB -0.358 41.700 42.059 -0.003 0.000 0.918 377 L HN 0.523 nan 8.230 nan 0.000 0.444 378 E N -2.092 118.105 120.200 -0.006 0.000 2.583 378 E HA 0.074 4.424 4.350 0.000 0.000 0.213 378 E C 1.132 177.728 176.600 -0.007 0.000 0.989 378 E CA 0.014 56.410 56.400 -0.005 0.000 0.991 378 E CB 0.453 30.152 29.700 -0.002 0.000 1.040 378 E HN 0.611 nan 8.360 nan 0.000 0.481 379 Q N -0.080 119.715 119.800 -0.009 0.000 2.384 379 Q HA 0.054 4.394 4.340 0.000 0.000 0.264 379 Q C -0.290 175.701 176.000 -0.015 0.000 0.825 379 Q CA 0.244 56.040 55.803 -0.011 0.000 0.984 379 Q CB 1.185 29.917 28.738 -0.009 0.000 1.183 379 Q HN -0.073 nan 8.270 nan 0.000 0.537 380 D N -0.734 119.655 120.400 -0.018 0.000 2.411 380 D HA 0.399 5.039 4.640 0.000 0.000 0.239 380 D C -0.212 176.072 176.300 -0.027 0.000 1.307 380 D CA 0.402 54.386 54.000 -0.026 0.000 0.930 380 D CB 0.509 41.291 40.800 -0.030 0.000 1.395 380 D HN 0.204 nan 8.370 nan 0.000 0.536 381 A N 3.053 125.858 122.820 -0.025 0.000 3.829 381 A HA -0.232 4.088 4.320 0.000 0.000 0.264 381 A C 1.307 178.874 177.584 -0.028 0.000 0.998 381 A CA 1.666 53.689 52.037 -0.022 0.000 1.270 381 A CB -1.064 17.926 19.000 -0.016 0.000 1.063 381 A HN 0.489 nan 8.150 nan 0.000 0.879 382 E N -2.819 117.357 120.200 -0.039 0.000 2.583 382 E HA 0.149 4.499 4.350 0.000 0.000 0.204 382 E C 1.348 177.906 176.600 -0.069 0.000 0.860 382 E CA 0.788 57.159 56.400 -0.048 0.000 1.473 382 E CB -0.544 29.129 29.700 -0.046 0.000 1.469 382 E HN 0.642 nan 8.360 nan 0.000 0.788 383 C N 1.411 120.663 119.300 -0.079 0.000 2.466 383 C HA 0.112 4.573 4.460 0.000 0.000 0.283 383 C C 0.715 175.654 174.990 -0.084 0.000 1.472 383 C CA 0.142 59.098 59.018 -0.102 0.000 1.765 383 C CB -0.982 26.696 27.740 -0.103 0.000 1.724 383 C HN 0.050 nan 8.230 nan 0.000 0.560 384 L N -0.052 121.136 121.223 -0.058 0.000 2.346 384 L HA 0.330 4.670 4.340 0.000 0.000 0.276 384 L C 0.595 177.446 176.870 -0.030 0.000 1.006 384 L CA -0.239 54.576 54.840 -0.041 0.000 0.817 384 L CB 0.910 42.952 42.059 -0.029 0.000 1.272 384 L HN 0.102 nan 8.230 nan 0.000 0.421 385 K N 0.991 121.378 120.400 -0.021 0.000 3.012 385 K HA -0.229 4.091 4.320 0.000 0.000 0.259 385 K C 0.103 176.696 176.600 -0.012 0.000 0.989 385 K CA 0.714 56.996 56.287 -0.008 0.000 0.728 385 K CB -1.300 31.200 32.500 0.000 0.000 1.260 385 K HN 0.692 nan 8.250 nan 0.000 0.480 386 A N 1.110 123.916 122.820 -0.024 0.000 2.524 386 A HA 0.471 4.791 4.320 0.000 0.000 0.250 386 A C 1.267 178.840 177.584 -0.018 0.000 1.078 386 A CA 0.792 52.812 52.037 -0.028 0.000 0.761 386 A CB 0.002 18.974 19.000 -0.047 0.000 1.012 386 A HN 0.927 nan 8.150 nan 0.000 0.500 387 G N 1.113 109.905 108.800 -0.013 0.000 2.804 387 G HA2 0.142 4.102 3.960 0.000 0.000 0.230 387 G HA3 0.142 4.102 3.960 0.000 0.000 0.230 387 G C -0.022 174.879 174.900 0.003 0.000 1.386 387 G CA -0.451 44.644 45.100 -0.007 0.000 0.875 387 G HN 2.078 nan 8.290 nan 0.000 0.557 388 L N -2.658 118.569 121.223 0.008 0.000 0.591 388 L HA 0.019 4.360 4.340 0.000 0.000 0.356 388 L C 1.147 178.037 176.870 0.033 0.000 1.007 388 L CA 0.946 55.800 54.840 0.024 0.000 1.223 388 L CB -0.922 41.154 42.059 0.029 0.000 0.022 388 L HN 2.330 nan 8.230 nan 0.000 0.093 389 G N -1.162 107.667 108.800 0.048 0.000 2.658 389 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 389 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 389 G C 0.032 174.984 174.900 0.085 0.000 1.320 389 G CA 0.546 45.680 45.100 0.057 0.000 0.933 389 G HN 1.032 nan 8.290 nan 0.000 0.476 390 E N -2.046 118.218 120.200 0.107 0.000 4.207 390 E HA -0.253 4.097 4.350 0.000 0.000 0.382 390 E C 1.737 178.387 176.600 0.083 0.000 0.552 390 E CA 1.375 57.827 56.400 0.088 0.000 1.616 390 E CB -1.490 28.243 29.700 0.055 0.000 1.908 390 E HN 0.914 nan 8.360 nan 0.000 0.413 391 A N 0.544 123.420 122.820 0.093 0.000 1.908 391 A HA -0.140 4.180 4.320 0.000 0.000 0.218 391 A C 1.740 179.392 177.584 0.114 0.000 1.181 391 A CA 1.784 53.872 52.037 0.085 0.000 0.627 391 A CB -0.765 18.285 19.000 0.084 0.000 0.818 391 A HN 0.464 nan 8.150 nan 0.000 0.445 392 F N 0.598 120.545 119.950 -0.006 0.000 2.134 392 F HA -0.128 4.399 4.527 0.000 0.000 0.299 392 F C 1.948 177.736 175.800 -0.021 0.000 1.097 392 F CA 1.544 59.534 58.000 -0.017 0.000 1.264 392 F CB -0.219 38.768 39.000 -0.022 0.000 1.001 392 F HN 0.191 nan 8.300 nan 0.000 0.479 393 I N 1.042 121.640 120.570 0.047 0.000 2.113 393 I HA -0.345 3.825 4.170 0.000 0.000 0.238 393 I C 2.722 178.765 176.117 -0.123 0.000 1.070 393 I CA 1.933 63.196 61.300 -0.060 0.000 1.332 393 I CB -0.671 37.350 38.000 0.035 0.000 1.044 393 I HN 0.146 nan 8.210 nan 0.000 0.402 394 R N 1.880 122.339 120.500 -0.069 0.000 2.120 394 R HA -0.106 4.234 4.340 0.000 0.000 0.234 394 R C 2.250 178.474 176.300 -0.126 0.000 1.123 394 R CA 1.432 57.481 56.100 -0.084 0.000 0.975 394 R CB -0.745 29.530 30.300 -0.041 0.000 0.866 394 R HN 0.298 nan 8.270 nan 0.000 0.446 395 A N 1.686 124.429 122.820 -0.128 0.000 1.877 395 A HA -0.006 4.314 4.320 0.000 0.000 0.216 395 A C 2.544 180.001 177.584 -0.212 0.000 1.186 395 A CA 1.660 53.613 52.037 -0.139 0.000 0.620 395 A CB -0.756 18.181 19.000 -0.104 0.000 0.822 395 A HN 0.547 nan 8.150 nan 0.000 0.443 396 A N -0.766 121.859 122.820 -0.325 0.000 1.897 396 A HA 0.065 4.385 4.320 0.000 0.000 0.215 396 A C 2.202 179.643 177.584 -0.239 0.000 1.181 396 A CA 1.625 53.467 52.037 -0.325 0.000 0.620 396 A CB -0.870 17.832 19.000 -0.497 0.000 0.821 396 A HN 0.377 nan 8.150 nan 0.000 0.443 397 V N 0.009 119.790 119.914 -0.221 0.000 2.427 397 V HA -0.226 3.894 4.120 0.000 0.000 0.248 397 V C 3.025 178.966 176.094 -0.255 0.000 1.051 397 V CA 1.726 63.913 62.300 -0.189 0.000 1.048 397 V CB -1.158 30.580 31.823 -0.143 0.000 0.666 397 V HN 0.606 nan 8.190 nan 0.000 0.456 398 A N 0.202 122.828 122.820 -0.324 0.000 1.908 398 A HA -0.175 4.145 4.320 0.000 0.000 0.218 398 A C 2.455 179.547 177.584 -0.821 0.000 1.181 398 A CA 2.187 53.859 52.037 -0.609 0.000 0.627 398 A CB -0.796 17.899 19.000 -0.509 0.000 0.818 398 A HN 0.575 nan 8.150 nan 0.000 0.445 399 A N -0.204 122.384 122.820 -0.387 0.000 1.908 399 A HA 0.122 4.442 4.320 0.000 0.000 0.218 399 A C 2.517 180.030 177.584 -0.118 0.000 1.181 399 A CA 2.264 54.211 52.037 -0.151 0.000 0.627 399 A CB -1.027 17.934 19.000 -0.064 0.000 0.818 399 A HN 1.084 nan 8.150 nan 0.000 0.445 400 A N -0.351 122.380 122.820 -0.148 0.000 1.873 400 A HA -0.141 4.179 4.320 0.000 0.000 0.215 400 A C 2.116 179.640 177.584 -0.100 0.000 1.186 400 A CA 1.762 53.739 52.037 -0.099 0.000 0.616 400 A CB -0.439 18.502 19.000 -0.097 0.000 0.823 400 A HN 0.527 nan 8.150 nan 0.000 0.442 401 K N -1.198 119.093 120.400 -0.181 0.000 2.103 401 K HA -0.169 4.151 4.320 0.000 0.000 0.207 401 K C 1.835 178.405 176.600 -0.050 0.000 1.048 401 K CA 1.855 58.051 56.287 -0.150 0.000 0.930 401 K CB -0.412 31.955 32.500 -0.221 0.000 0.716 401 K HN 0.740 nan 8.250 nan 0.000 0.444 402 Y N 1.110 121.398 120.300 -0.020 0.000 2.181 402 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 402 Y C 2.313 178.204 175.900 -0.016 0.000 1.146 402 Y CA 0.754 58.844 58.100 -0.016 0.000 1.164 402 Y CB -0.060 38.390 38.460 -0.017 0.000 0.982 402 Y HN 0.186 nan 8.280 nan 0.000 0.515 403 E N 0.415 120.692 120.200 0.129 0.000 2.047 403 E HA -0.188 4.162 4.350 0.000 0.000 0.191 403 E C 2.163 178.784 176.600 0.036 0.000 0.987 403 E CA 1.152 57.590 56.400 0.063 0.000 0.799 403 E CB -0.252 29.468 29.700 0.033 0.000 0.752 403 E HN 0.466 nan 8.360 nan 0.000 0.449 404 L N 1.008 122.243 121.223 0.020 0.000 2.017 404 L HA -0.207 4.133 4.340 0.000 0.000 0.208 404 L C 2.376 179.256 176.870 0.015 0.000 1.073 404 L CA 1.324 56.167 54.840 0.006 0.000 0.745 404 L CB -0.352 41.700 42.059 -0.010 0.000 0.894 404 L HN 0.121 nan 8.230 nan 0.000 0.432 405 E N -0.183 120.039 120.200 0.036 0.000 2.150 405 E HA -0.179 4.172 4.350 0.000 0.000 0.193 405 E C 1.897 178.520 176.600 0.039 0.000 0.985 405 E CA 0.826 57.253 56.400 0.045 0.000 0.814 405 E CB -0.059 29.689 29.700 0.080 0.000 0.752 405 E HN 0.453 nan 8.360 nan 0.000 0.466 406 N N 1.079 119.806 118.700 0.044 0.000 2.142 406 N HA -0.145 4.595 4.740 0.000 0.000 0.186 406 N C 1.538 177.052 175.510 0.006 0.000 1.023 406 N CA 0.992 54.057 53.050 0.025 0.000 0.852 406 N CB -0.103 38.400 38.487 0.027 0.000 0.998 406 N HN 0.281 nan 8.380 nan 0.000 0.424 407 E N 0.754 120.955 120.200 0.001 0.000 2.072 407 E HA -0.113 4.237 4.350 0.000 0.000 0.191 407 E C 1.665 178.248 176.600 -0.029 0.000 0.985 407 E CA 0.785 57.176 56.400 -0.015 0.000 0.801 407 E CB -0.039 29.652 29.700 -0.014 0.000 0.750 407 E HN 0.470 nan 8.360 nan 0.000 0.452 408 E N 0.036 120.221 120.200 -0.024 0.000 2.072 408 E HA -0.143 4.207 4.350 0.000 0.000 0.191 408 E C 2.138 178.705 176.600 -0.055 0.000 0.985 408 E CA 1.183 57.559 56.400 -0.039 0.000 0.801 408 E CB -0.063 29.624 29.700 -0.022 0.000 0.750 408 E HN 0.081 nan 8.360 nan 0.000 0.452 409 T N 0.523 115.062 114.554 -0.025 0.000 2.867 409 T HA -0.127 4.223 4.350 0.000 0.000 0.268 409 T C 1.258 175.932 174.700 -0.043 0.000 1.057 409 T CA 1.265 63.355 62.100 -0.016 0.000 1.136 409 T CB -0.138 68.746 68.868 0.027 0.000 0.874 409 T HN 0.048 nan 8.240 nan 0.000 0.466 410 D N 0.947 121.320 120.400 -0.044 0.000 2.117 410 D HA 0.049 4.689 4.640 0.000 0.000 0.198 410 D C 2.326 178.563 176.300 -0.105 0.000 0.982 410 D CA 1.226 55.193 54.000 -0.055 0.000 0.828 410 D CB -0.511 40.266 40.800 -0.038 0.000 0.967 410 D HN 0.485 nan 8.370 nan 0.000 0.464 411 A N 1.089 123.837 122.820 -0.120 0.000 1.877 411 A HA -0.206 4.114 4.320 0.000 0.000 0.216 411 A C 2.074 179.487 177.584 -0.286 0.000 1.186 411 A CA 1.485 53.423 52.037 -0.164 0.000 0.620 411 A CB -0.553 18.371 19.000 -0.126 0.000 0.822 411 A HN 0.190 nan 8.150 nan 0.000 0.443 412 E N -0.719 119.273 120.200 -0.348 0.000 2.077 412 E HA -0.134 4.216 4.350 0.000 0.000 0.193 412 E C 2.158 178.192 176.600 -0.943 0.000 0.989 412 E CA 0.764 56.737 56.400 -0.710 0.000 0.800 412 E CB -0.398 28.958 29.700 -0.573 0.000 0.746 412 E HN 0.620 nan 8.360 nan 0.000 0.452 413 G N 1.699 110.267 108.800 -0.387 0.000 2.476 413 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 413 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 413 G C 1.446 176.248 174.900 -0.163 0.000 1.164 413 G CA 0.939 45.970 45.100 -0.114 0.000 0.768 413 G HN 0.136 nan 8.290 nan 0.000 0.560 414 N N 0.759 119.329 118.700 -0.218 0.000 2.084 414 N HA -0.052 4.688 4.740 0.000 0.000 0.190 414 N C 2.168 177.466 175.510 -0.354 0.000 1.030 414 N CA 1.052 53.975 53.050 -0.212 0.000 0.849 414 N CB -0.327 38.058 38.487 -0.170 0.000 1.012 414 N HN 0.372 nan 8.380 nan 0.000 0.423 415 K N 0.158 120.235 120.400 -0.537 0.000 2.063 415 K HA -0.058 4.262 4.320 0.000 0.000 0.208 415 K C 2.058 177.945 176.600 -1.190 0.000 1.048 415 K CA 1.033 56.803 56.287 -0.861 0.000 0.928 415 K CB -0.297 31.719 32.500 -0.808 0.000 0.713 415 K HN 0.190 nan 8.250 nan 0.000 0.442 416 F N 1.196 120.706 119.950 -0.733 0.000 2.095 416 F HA -0.225 4.303 4.527 0.001 0.000 0.298 416 F C 2.183 177.363 175.800 -1.032 0.000 1.104 416 F CA 0.578 58.079 58.000 -0.831 0.000 1.232 416 F CB -0.360 38.356 39.000 -0.472 0.000 0.987 416 F HN -0.059 nan 8.300 nan 0.000 0.475 417 L N 0.079 121.117 121.223 -0.308 0.000 2.042 417 L HA -0.230 4.110 4.340 0.000 0.000 0.210 417 L C 2.178 178.971 176.870 -0.127 0.000 1.076 417 L CA 1.491 56.282 54.840 -0.081 0.000 0.749 417 L CB -0.702 41.365 42.059 0.014 0.000 0.893 417 L HN 0.177 nan 8.230 nan 0.000 0.432 418 E N -0.932 119.115 120.200 -0.256 0.000 2.409 418 E HA -0.185 4.165 4.350 0.000 0.000 0.198 418 E C 1.788 178.352 176.600 -0.060 0.000 1.024 418 E CA 0.936 57.226 56.400 -0.183 0.000 0.861 418 E CB 0.029 29.582 29.700 -0.245 0.000 0.788 418 E HN 0.638 nan 8.360 nan 0.000 0.521 419 Y N -1.613 118.594 120.300 -0.156 0.000 2.503 419 Y HA 0.066 4.616 4.550 -0.000 0.000 0.277 419 Y C 1.684 177.584 175.900 0.000 0.000 1.102 419 Y CA -0.282 57.747 58.100 -0.118 0.000 1.261 419 Y CB 0.207 38.562 38.460 -0.176 0.000 1.096 419 Y HN 0.016 nan 8.280 nan 0.000 0.546 420 F N 1.097 121.162 119.950 0.193 0.000 2.367 420 F HA -0.016 4.511 4.527 0.001 0.000 0.298 420 F C 1.446 177.294 175.800 0.080 0.000 1.094 420 F CA -0.300 57.769 58.000 0.116 0.000 1.409 420 F CB -0.015 39.038 39.000 0.087 0.000 1.064 420 F HN -0.069 nan 8.300 nan 0.000 0.528 421 I N 0.000 120.710 120.570 0.234 0.000 2.984 421 I HA 0.000 4.170 4.170 0.000 0.000 0.288 421 I CA 0.000 61.385 61.300 0.142 0.000 1.566 421 I CB 0.000 38.057 38.000 0.095 0.000 1.214 421 I HN 0.000 nan 8.210 nan 0.000 0.494