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_D 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 3.889 126.658 122.820 -0.085 0.000 1.940 2 A HA -0.051 4.269 4.320 0.000 0.000 0.219 2 A C 1.609 179.144 177.584 -0.083 0.000 1.176 2 A CA 2.173 54.066 52.037 -0.240 0.000 0.631 2 A CB -0.694 18.094 19.000 -0.355 0.000 0.814 2 A HN 0.826 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 0.272 119.339 119.070 -0.005 0.000 2.353 4 H HA -0.083 4.474 4.556 0.000 0.000 0.300 4 H C 1.927 177.263 175.328 0.014 0.000 1.090 4 H CA 1.553 57.603 56.048 0.005 0.000 1.327 4 H CB 0.154 29.917 29.762 0.002 0.000 1.383 4 H HN 0.060 nan 8.280 nan 0.000 0.508 5 V N 1.475 121.325 119.914 -0.106 0.000 2.343 5 V HA -0.264 3.856 4.120 0.000 0.000 0.247 5 V C 2.946 178.994 176.094 -0.078 0.000 1.051 5 V CA 1.480 63.705 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 2.820 179.680 176.870 -0.017 0.000 1.073 6 L CA 2.147 57.009 54.840 0.038 0.000 0.745 6 L CB -1.112 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 -3.264 111.274 114.554 -0.027 0.000 2.915 7 T HA -0.167 4.183 4.350 0.000 0.000 0.269 7 T C 1.819 176.480 174.700 -0.064 0.000 1.071 7 T CA 0.842 62.923 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 0.728 120.259 119.600 -0.115 0.000 2.202 8 M HA 0.042 4.522 4.480 0.000 0.000 0.262 8 M C 2.184 178.483 176.300 -0.002 0.000 1.063 8 M CA 1.489 56.764 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 0.274 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 1.373 56.158 54.840 -0.092 0.000 0.752 9 L CB -0.846 41.131 42.059 -0.136 0.000 0.899 9 L HN 0.389 nan 8.230 nan 0.000 0.433 10 N N -0.341 118.319 118.700 -0.067 0.000 2.173 10 N HA -0.166 4.574 4.740 0.000 0.000 0.184 10 N C 1.788 177.229 175.510 -0.116 0.000 1.025 10 N CA 0.625 53.631 53.050 -0.074 0.000 0.852 10 N CB -0.023 38.429 38.487 -0.058 0.000 0.998 10 N HN 0.276 nan 8.380 nan 0.000 0.427 11 E N 0.095 120.194 120.200 -0.167 0.000 2.160 11 E HA -0.186 4.164 4.350 0.000 0.000 0.195 11 E C 0.443 176.661 176.600 -0.637 0.000 0.991 11 E CA 1.009 57.195 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 -1.571 117.466 119.070 -0.054 0.000 2.674 12 H HA 0.329 4.886 4.556 0.000 0.000 0.274 12 H C 0.396 175.694 175.328 -0.051 0.000 1.121 12 H CA 0.457 56.475 56.048 -0.049 0.000 1.132 12 H CB 1.101 30.830 29.762 -0.056 0.000 1.606 12 H HN 0.197 nan 8.280 nan 0.000 0.558 13 A N 1.287 124.091 122.820 -0.026 0.000 2.715 13 A HA -0.209 4.111 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 0.615 52.631 52.037 -0.035 0.000 0.816 13 A CB -2.179 16.801 19.000 -0.033 0.000 1.004 13 A HN 0.579 nan 8.150 nan 0.000 0.483 14 A N -0.659 122.141 122.820 -0.034 0.000 2.515 14 A HA 0.560 4.880 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 18.858 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 0.336 177.536 177.584 -0.640 0.000 1.170 15 A CA 0.758 52.582 52.037 -0.355 0.000 0.656 15 A CB -0.039 18.779 19.000 -0.303 0.000 0.821 15 A HN 0.736 nan 8.150 nan 0.000 0.449 16 F N -2.706 117.214 119.950 -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 2.080 41.051 39.000 -0.048 0.000 1.345 16 F HN -0.212 nan 8.300 nan 0.000 0.468 17 V N 1.247 121.165 119.914 0.008 0.000 2.789 17 V HA 0.569 4.689 4.120 0.000 0.000 0.311 17 V C -0.797 175.101 176.094 -0.326 0.000 1.073 17 V CA -1.140 61.036 62.300 -0.208 0.000 0.921 17 V CB 2.344 33.923 31.823 -0.406 0.000 1.009 17 V HN 0.640 nan 8.190 nan 0.000 0.426 18 R N 3.115 123.426 120.500 -0.314 0.000 2.265 18 R HA 0.560 4.900 4.340 0.000 0.000 0.328 18 R C -1.158 174.957 176.300 -0.307 0.000 0.969 18 R CA -0.261 55.666 56.100 -0.288 0.000 0.832 18 R CB 1.195 31.418 30.300 -0.129 0.000 1.139 18 R HN 0.570 nan 8.270 nan 0.000 0.457 19 F N 1.803 121.768 119.950 0.026 0.000 2.429 19 F HA 0.191 4.718 4.527 0.000 0.000 0.348 19 F C 0.920 176.719 175.800 -0.001 0.000 1.109 19 F CA 0.019 58.029 58.000 0.017 0.000 1.232 19 F CB 0.880 39.861 39.000 -0.032 0.000 1.157 19 F HN 0.274 nan 8.300 nan 0.000 0.564 20 E N 1.544 121.855 120.200 0.185 0.000 2.314 20 E HA 0.775 5.125 4.350 0.000 0.000 0.272 20 E C -1.020 175.606 176.600 0.043 0.000 0.884 20 E CA -1.024 55.427 56.400 0.085 0.000 0.753 20 E CB 2.466 32.204 29.700 0.062 0.000 1.213 20 E HN 0.678 nan 8.360 nan 0.000 0.432 21 A N 1.402 124.214 122.820 -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 51.406 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 1.240 115.701 114.554 -0.154 0.000 2.933 22 T HA 0.548 4.899 4.350 0.000 0.000 0.305 22 T C -1.262 173.419 174.700 -0.031 0.000 1.092 22 T CA -0.345 61.660 62.100 -0.159 0.000 1.008 22 T CB 1.469 70.126 68.868 -0.353 0.000 1.102 22 T HN 0.880 nan 8.240 nan 0.000 0.469 23 D N 1.119 121.529 120.400 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 -0.662 53.365 54.000 0.045 0.000 1.008 23 D CB 0.462 41.288 40.800 0.042 0.000 1.101 23 D HN 0.463 nan 8.370 nan 0.000 0.516 24 A N 0.048 122.914 122.820 0.076 0.000 2.019 24 A HA 0.083 4.403 4.320 0.000 0.000 0.219 24 A C 2.110 179.750 177.584 0.092 0.000 1.164 24 A CA 1.899 53.989 52.037 0.087 0.000 0.644 24 A CB -1.218 17.824 19.000 0.071 0.000 0.805 24 A HN 0.672 nan 8.150 nan 0.000 0.449 25 A N -1.818 121.051 122.820 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 1.820 53.905 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 1.748 nan 8.150 nan 0.000 0.444 26 G N -3.195 105.685 108.800 0.134 0.000 2.200 26 G HA2 0.341 4.301 3.960 0.000 0.000 0.145 26 G HA3 0.341 4.301 3.960 0.000 0.000 0.145 26 G C 0.083 175.125 174.900 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 0.832 5.153 4.320 0.000 0.000 0.322 27 A C 0.782 178.433 177.584 0.111 0.000 1.187 27 A CA 0.517 52.647 52.037 0.155 0.000 0.825 27 A CB 0.763 19.820 19.000 0.095 0.000 1.164 27 A HN 1.716 nan 8.150 nan 0.000 0.498 28 S N 2.464 118.248 115.700 0.139 0.000 2.579 28 S HA 0.604 5.074 4.470 0.000 0.000 0.275 28 S C 0.047 174.660 174.600 0.023 0.000 1.345 28 S CA -0.346 57.867 58.200 0.023 0.000 1.031 28 S CB 0.584 63.849 63.200 0.109 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 2.378 32.680 30.300 0.003 0.000 1.227 29 R HN 0.945 nan 8.270 nan 0.000 0.468 30 S N 0.582 116.292 115.700 0.016 0.000 2.596 30 S HA 0.656 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 -1.106 57.111 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 0.319 120.751 120.400 0.054 0.000 2.533 31 K HA 0.817 5.137 4.320 0.000 0.000 0.272 31 K C -1.386 175.224 176.600 0.018 0.000 0.985 31 K CA -0.810 55.507 56.287 0.049 0.000 0.876 31 K CB 2.284 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 0.311 115.995 115.700 -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 1.191 64.321 63.200 -0.116 0.000 1.124 32 S HN 0.660 nan 8.310 nan 0.000 0.465 33 I N -3.009 117.565 120.570 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 -3.103 58.268 61.300 0.118 0.000 0.979 33 I CB 1.805 39.764 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 0.440 177.915 177.300 0.293 0.000 1.187 34 P CA 0.161 63.383 63.100 0.204 0.000 0.766 34 P CB 0.859 32.680 31.700 0.201 0.000 0.820 35 A N 3.173 126.016 122.820 0.038 0.000 2.070 35 A HA -0.228 4.092 4.320 0.000 0.000 0.220 35 A C 1.879 179.585 177.584 0.204 0.000 1.159 35 A CA 1.375 53.434 52.037 0.036 0.000 0.656 35 A CB -0.962 17.941 19.000 -0.162 0.000 0.800 35 A HN 0.624 nan 8.150 nan 0.000 0.453 36 Q N -1.522 118.347 119.800 0.116 0.000 2.291 36 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 36 Q C 1.191 177.212 176.000 0.035 0.000 0.976 36 Q CA 1.206 57.015 55.803 0.011 0.000 0.875 36 Q CB -0.296 28.352 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 0.408 176.322 175.800 0.188 0.000 1.131 37 F CA 0.074 58.202 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 1.647 121.751 119.950 0.257 0.000 2.502 38 F HA 0.228 4.755 4.527 0.000 0.000 0.371 38 F C 0.412 176.249 175.800 0.061 0.000 1.083 38 F CA -0.214 57.898 58.000 0.186 0.000 1.174 38 F CB -0.169 38.953 39.000 0.203 0.000 1.096 38 F HN -0.007 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 1.850 31.513 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 1.783 178.283 176.600 -0.165 0.000 1.047 40 K CA 1.097 57.340 56.287 -0.073 0.000 0.935 40 K CB -0.072 32.449 32.500 0.035 0.000 0.728 40 K HN 0.170 nan 8.250 nan 0.000 0.452 41 V N 2.222 122.016 119.914 -0.200 0.000 2.358 41 V HA -0.228 3.892 4.120 0.000 0.000 0.246 41 V C 2.219 178.158 176.094 -0.259 0.000 1.047 41 V CA 1.849 64.038 62.300 -0.185 0.000 1.035 41 V CB -0.626 31.095 31.823 -0.170 0.000 0.658 41 V HN 0.387 nan 8.190 nan 0.000 0.452 42 I N -1.075 119.248 120.570 -0.410 0.000 2.614 42 I HA -0.216 3.954 4.170 0.000 0.000 0.258 42 I C 2.193 178.176 176.117 -0.223 0.000 1.189 42 I CA 1.761 62.786 61.300 -0.457 0.000 1.462 42 I CB -1.020 36.588 38.000 -0.654 0.000 1.092 42 I HN 0.356 nan 8.210 nan 0.000 0.442 43 H N 1.106 120.135 119.070 -0.069 0.000 2.545 43 H HA 0.213 4.769 4.556 0.000 0.000 0.282 43 H C 1.959 177.271 175.328 -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 1.712 179.262 177.584 -0.056 0.000 1.299 44 A CA -0.291 51.742 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 -0.893 119.542 120.500 -0.108 0.000 2.531 45 R HA 0.354 4.695 4.340 0.000 0.000 0.316 45 R C 1.139 177.326 176.300 -0.189 0.000 0.955 45 R CA 0.361 56.377 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 1.508 110.181 108.800 -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 -0.046 44.910 45.100 -0.240 0.000 0.941 46 G HN 0.275 nan 8.290 nan 0.000 0.564 47 Y N -0.411 119.713 120.300 -0.294 0.000 2.326 47 Y HA 0.583 5.134 4.550 0.000 0.000 0.331 47 Y C 0.846 176.617 175.900 -0.215 0.000 0.962 47 Y CA -0.738 57.184 58.100 -0.297 0.000 1.167 47 Y CB 1.463 39.642 38.460 -0.468 0.000 1.148 47 Y HN 0.550 nan 8.280 nan 0.000 0.463 48 L N 4.707 125.900 121.223 -0.050 0.000 2.453 48 L HA 0.212 4.552 4.340 0.000 0.000 0.272 48 L C -0.077 176.785 176.870 -0.012 0.000 1.182 48 L CA 0.582 55.399 54.840 -0.038 0.000 0.858 48 L CB 0.396 42.427 42.059 -0.048 0.000 1.120 48 L HN 0.631 nan 8.230 nan 0.000 0.474 49 E N 1.124 121.312 120.200 -0.020 0.000 2.408 49 E HA 0.149 4.500 4.350 0.000 0.000 0.275 49 E C -1.548 175.046 176.600 -0.010 0.000 0.935 49 E CA -0.957 55.432 56.400 -0.017 0.000 0.775 49 E CB 2.134 31.818 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 2.346 50 D HA 0.093 4.733 4.640 0.000 0.000 0.260 50 D C 0.811 177.108 176.300 -0.005 0.000 1.252 50 D CA 0.268 54.264 54.000 -0.007 0.000 0.895 50 D CB 0.974 41.770 40.800 -0.008 0.000 1.097 50 D HN 0.612 nan 8.370 nan 0.000 0.489 51 G N 3.278 112.078 108.800 -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 1.082 175.973 174.900 -0.014 0.000 1.142 51 G CA -0.103 44.998 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 2.347 178.936 176.600 -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 0.623 176.710 176.094 -0.012 0.000 1.101 53 V CA 1.056 63.349 62.300 -0.011 0.000 1.123 53 V CB -0.453 31.365 31.823 -0.009 0.000 0.704 53 V HN 0.250 nan 8.190 nan 0.000 0.493 54 N N -0.290 118.402 118.700 -0.014 0.000 2.399 54 N HA 0.440 5.181 4.740 0.000 0.000 0.284 54 N C 0.501 175.993 175.510 -0.031 0.000 1.025 54 N CA 0.313 53.355 53.050 -0.014 0.000 0.885 54 N CB 1.966 40.452 38.487 -0.001 0.000 1.339 54 N HN 0.156 nan 8.380 nan 0.000 0.487 55 A N 1.052 123.853 122.820 -0.032 0.000 2.263 55 A HA 0.152 4.472 4.320 0.000 0.000 0.205 55 A C 1.263 178.805 177.584 -0.070 0.000 1.226 55 A CA 1.026 53.035 52.037 -0.047 0.000 0.810 55 A CB -0.364 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 -3.059 105.695 108.800 -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 -0.160 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 -0.231 0.000 1.299 57 A CA 1.289 53.236 52.037 -0.148 0.000 0.994 57 A CB 0.525 19.560 19.000 0.058 0.000 1.132 57 A HN 1.450 nan 8.150 nan 0.000 0.519 58 A N -1.622 121.077 122.820 -0.202 0.000 2.524 58 A HA 0.774 5.094 4.320 0.000 0.000 0.303 58 A C -0.140 177.366 177.584 -0.130 0.000 1.195 58 A CA -0.131 51.815 52.037 -0.152 0.000 0.651 58 A CB 0.158 19.128 19.000 -0.050 0.000 1.323 58 A HN 1.435 nan 8.150 nan 0.000 0.479 59 G N -2.677 106.075 108.800 -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 0.382 45.454 45.100 -0.047 0.000 0.872 59 G HN 1.750 nan 8.290 nan 0.000 0.475 60 A N -0.250 122.570 122.820 -0.001 0.000 1.972 60 A HA 0.253 4.573 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 2.583 54.622 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 1.583 nan 8.150 nan 0.000 0.446 61 A N -1.691 121.135 122.820 0.009 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 18.706 19.000 0.014 0.000 0.846 61 A HN 1.215 nan 8.150 nan 0.000 0.486 62 A N 0.086 122.907 122.820 0.002 0.000 2.676 62 A HA 0.412 4.732 4.320 0.000 0.000 0.258 62 A C 0.816 178.400 177.584 0.000 0.000 0.898 62 A CA 0.459 52.498 52.037 0.002 0.000 1.087 62 A CB -0.787 18.214 19.000 0.002 0.000 1.214 62 A HN 0.687 nan 8.150 nan 0.000 0.474 63 S N 0.250 115.949 115.700 -0.002 0.000 3.110 63 S HA 0.148 4.618 4.470 0.000 0.000 0.253 63 S C -0.385 174.214 174.600 -0.001 0.000 1.074 63 S CA 0.085 58.283 58.200 -0.003 0.000 1.201 63 S CB -0.481 62.717 63.200 -0.005 0.000 0.889 63 S HN 0.405 nan 8.310 nan 0.000 0.490 64 D N 1.648 122.051 120.400 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 1.832 42.629 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 -1.117 174.983 176.117 -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 3.952 123.829 119.914 -0.063 0.000 2.444 66 V HA 0.421 4.541 4.120 0.000 0.000 0.294 66 V C 0.013 176.040 176.094 -0.113 0.000 1.022 66 V CA -0.517 61.727 62.300 -0.093 0.000 0.850 66 V CB 1.574 33.329 31.823 -0.113 0.000 0.992 66 V HN 0.510 nan 8.190 nan 0.000 0.426 67 L N 5.127 126.282 121.223 -0.114 0.000 2.349 67 L HA 0.490 4.830 4.340 0.000 0.000 0.275 67 L C -0.088 176.702 176.870 -0.135 0.000 1.115 67 L CA -0.190 54.568 54.840 -0.137 0.000 0.820 67 L CB 1.101 43.045 42.059 -0.192 0.000 1.135 67 L HN 0.610 nan 8.230 nan 0.000 0.445 68 M N 7.124 126.663 119.600 -0.103 0.000 2.065 68 M HA 0.408 4.888 4.480 0.000 0.000 0.308 68 M C -2.474 173.829 176.300 0.005 0.000 0.939 68 M CA -2.353 52.909 55.300 -0.062 0.000 0.890 68 M CB 0.897 33.452 32.600 -0.075 0.000 1.383 68 M HN 0.095 nan 8.290 nan 0.000 0.381 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 63.394 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 0.240 120.539 120.200 0.166 0.000 2.320 70 E HA 0.428 4.779 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 55.609 56.400 0.125 0.000 0.796 70 E CB 1.492 31.248 29.700 0.094 0.000 1.262 70 E HN 0.337 nan 8.360 nan 0.000 0.428 71 L N 1.060 122.336 121.223 0.088 0.000 3.202 71 L HA 0.177 4.517 4.340 0.000 0.000 0.278 71 L C 0.575 177.494 176.870 0.082 0.000 1.268 71 L CA 0.065 54.945 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 -3.466 112.287 115.700 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 0.225 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 -1.525 113.083 114.554 0.091 0.000 3.087 73 T HA 0.616 4.966 4.350 0.000 0.000 0.283 73 T C 0.665 175.406 174.700 0.069 0.000 0.956 73 T CA 0.410 62.556 62.100 0.078 0.000 0.894 73 T CB 0.222 69.142 68.868 0.088 0.000 1.160 73 T HN 0.566 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 0.519 178.096 177.584 -0.012 0.000 1.070 74 A CA 0.075 52.124 52.037 0.021 0.000 0.770 74 A CB -0.206 18.787 19.000 -0.012 0.000 1.008 74 A HN 1.206 nan 8.150 nan 0.000 0.497 75 A N 1.371 124.161 122.820 -0.049 0.000 2.587 75 A HA 0.613 4.933 4.320 0.000 0.000 0.293 75 A C -0.659 176.846 177.584 -0.131 0.000 1.087 75 A CA -0.524 51.462 52.037 -0.085 0.000 0.692 75 A CB 0.812 19.780 19.000 -0.053 0.000 1.291 75 A HN 1.225 nan 8.150 nan 0.000 0.407 76 V N 1.269 121.066 119.914 -0.194 0.000 2.572 76 V HA 0.364 4.484 4.120 0.000 0.000 0.291 76 V C 1.201 177.227 176.094 -0.114 0.000 1.039 76 V CA 0.629 62.812 62.300 -0.195 0.000 1.055 76 V CB 1.062 32.707 31.823 -0.297 0.000 0.969 76 V HN 1.289 nan 8.190 nan 0.000 0.482 77 A N 4.581 127.349 122.820 -0.085 0.000 3.074 77 A HA 0.510 4.831 4.320 0.000 0.000 0.251 77 A C 1.781 179.333 177.584 -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 18.479 19.000 -0.056 0.000 1.078 77 A HN 1.201 nan 8.150 nan 0.000 0.644 78 A N 0.400 123.187 122.820 -0.056 0.000 2.084 78 A HA 0.062 4.382 4.320 0.000 0.000 0.221 78 A C 2.222 179.781 177.584 -0.042 0.000 1.161 78 A CA 1.769 53.779 52.037 -0.046 0.000 0.653 78 A CB -0.365 18.607 19.000 -0.047 0.000 0.802 78 A HN 1.282 nan 8.150 nan 0.000 0.457 79 A N -0.522 122.269 122.820 -0.049 0.000 2.119 79 A HA 0.467 4.787 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 0.910 52.913 52.037 -0.056 0.000 0.692 79 A CB -0.798 18.166 19.000 -0.060 0.000 0.799 79 A HN 1.004 nan 8.150 nan 0.000 0.458 80 A N -1.007 121.786 122.820 -0.044 0.000 2.386 80 A HA 0.532 4.852 4.320 0.000 0.000 0.246 80 A C 1.383 178.947 177.584 -0.032 0.000 1.089 80 A CA 0.240 52.252 52.037 -0.042 0.000 0.790 80 A CB 0.100 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 0.020 122.821 122.820 -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 1.306 53.330 52.037 -0.021 0.000 0.786 81 A CB -0.702 18.280 19.000 -0.028 0.000 0.804 81 A HN 1.992 nan 8.150 nan 0.000 0.479 82 A N -1.638 121.187 122.820 0.010 0.000 2.569 82 A HA 0.719 5.039 4.320 0.000 0.000 0.290 82 A C -0.042 177.572 177.584 0.050 0.000 1.136 82 A CA -0.125 51.940 52.037 0.046 0.000 0.710 82 A CB 0.239 19.294 19.000 0.093 0.000 1.303 82 A HN 1.238 nan 8.150 nan 0.000 0.413 83 A N 1.187 124.044 122.820 0.061 0.000 2.489 83 A HA 0.548 4.868 4.320 0.000 0.000 0.289 83 A C 0.575 178.197 177.584 0.064 0.000 1.216 83 A CA 0.937 53.003 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 1.682 70.585 68.868 0.058 0.000 1.289 84 T HN 1.658 nan 8.240 nan 0.000 0.508 85 A N 0.205 122.978 122.820 -0.077 0.000 2.435 85 A HA 1.047 5.367 4.320 0.000 0.000 0.296 85 A C -0.605 176.910 177.584 -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 1.862 nan 8.150 nan 0.000 0.427 86 A N -0.341 122.423 122.820 -0.093 0.000 2.475 86 A HA 0.727 5.047 4.320 0.000 0.000 0.301 86 A C -1.490 176.085 177.584 -0.016 0.000 1.059 86 A CA -0.482 51.517 52.037 -0.064 0.000 0.710 86 A CB 1.637 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 3.545 123.479 119.914 0.034 0.000 2.610 87 V HA 0.326 4.447 4.120 0.000 0.000 0.298 87 V C -0.094 176.096 176.094 0.160 0.000 1.067 87 V CA -0.336 62.035 62.300 0.119 0.000 0.894 87 V CB 1.369 33.320 31.823 0.213 0.000 1.015 87 V HN 0.945 nan 8.190 nan 0.000 0.432 88 I N 1.208 121.856 120.570 0.131 0.000 2.779 88 I HA 0.603 4.773 4.170 0.000 0.000 0.285 88 I C -0.166 176.027 176.117 0.126 0.000 1.134 88 I CA 0.258 61.632 61.300 0.122 0.000 1.398 88 I CB 0.696 38.767 38.000 0.118 0.000 1.404 88 I HN 0.508 nan 8.210 nan 0.000 0.587 89 C N 3.689 123.040 119.300 0.084 0.000 2.707 89 C HA 0.520 4.980 4.460 0.000 0.000 0.313 89 C C -0.113 174.866 174.990 -0.018 0.000 1.209 89 C CA -0.481 58.567 59.018 0.050 0.000 1.635 89 C CB 1.500 29.266 27.740 0.043 0.000 2.206 89 C HN 0.762 nan 8.230 nan 0.000 0.485 90 D N -0.021 120.360 120.400 -0.031 0.000 2.423 90 D HA 0.599 5.240 4.640 0.000 0.000 0.255 90 D C 0.207 176.433 176.300 -0.124 0.000 1.174 90 D CA 0.386 54.340 54.000 -0.077 0.000 1.008 90 D CB 0.928 41.708 40.800 -0.034 0.000 1.101 90 D HN 0.852 nan 8.370 nan 0.000 0.516 91 G N -1.909 106.777 108.800 -0.191 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 -0.386 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 -1.654 106.932 108.800 -0.357 0.000 2.608 92 G HA2 0.751 4.711 3.960 0.000 0.000 0.291 92 G HA3 0.751 4.711 3.960 0.000 0.000 0.291 92 G C -0.155 174.571 174.900 -0.289 0.000 1.425 92 G CA 0.372 45.215 45.100 -0.428 0.000 0.787 92 G HN 1.813 nan 8.290 nan 0.000 0.484 93 A N -2.006 120.658 122.820 -0.260 0.000 1.902 93 A HA 0.795 5.116 4.320 0.000 0.000 0.171 93 A C 1.065 178.594 177.584 -0.091 0.000 2.094 93 A CA 1.972 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 -1.194 121.559 122.820 -0.112 0.000 6.356 94 A HA 0.454 4.775 4.320 0.000 0.000 0.233 94 A C 0.511 177.833 177.584 -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 1.077 5.397 4.320 0.000 0.000 0.289 95 A C 0.090 177.321 177.584 -0.588 0.000 1.177 95 A CA 0.451 51.881 52.037 -1.011 0.000 0.694 95 A CB 0.789 18.795 19.000 -1.657 0.000 1.292 95 A HN 2.670 nan 8.150 nan 0.000 0.425 96 A N -1.352 121.211 122.820 -0.428 0.000 2.709 96 A HA 0.634 4.954 4.320 0.000 0.000 0.241 96 A C 0.409 178.069 177.584 0.127 0.000 0.879 96 A CA 1.005 53.044 52.037 0.004 0.000 1.120 96 A CB -0.452 18.610 19.000 0.104 0.000 1.226 96 A HN 2.112 nan 8.150 nan 0.000 0.468 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 1.048 178.679 177.584 0.079 0.000 1.257 97 A CA 0.819 52.963 52.037 0.177 0.000 0.985 97 A CB -0.317 18.892 19.000 0.350 0.000 1.136 97 A HN 1.022 nan 8.150 nan 0.000 0.538 98 S N 1.669 117.362 115.700 -0.012 0.000 2.507 98 S HA 0.230 4.700 4.470 0.000 0.000 0.299 98 S C -1.813 172.765 174.600 -0.036 0.000 1.214 98 S CA -0.612 57.557 58.200 -0.051 0.000 1.137 98 S CB 0.458 63.579 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 1.590 178.770 177.300 -0.201 0.000 1.150 99 P CA 0.895 63.985 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 -1.587 118.549 120.500 -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 1.313 56.942 56.100 -0.785 0.000 0.960 100 R CB -0.871 28.860 30.300 -0.949 0.000 0.856 100 R HN 0.130 nan 8.270 nan 0.000 0.436 101 Y N 0.830 120.988 120.300 -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 1.503 59.519 58.100 -0.141 0.000 1.181 101 Y CB -0.036 38.335 38.460 -0.149 0.000 0.989 101 Y HN 0.020 nan 8.280 nan 0.000 0.527 102 I N -0.252 120.314 120.570 -0.007 0.000 2.226 102 I HA -0.343 3.827 4.170 0.000 0.000 0.245 102 I C 2.636 178.730 176.117 -0.039 0.000 1.100 102 I CA 1.273 62.559 61.300 -0.024 0.000 1.374 102 I CB -0.738 37.288 38.000 0.045 0.000 1.057 102 I HN 0.285 nan 8.210 nan 0.000 0.413 103 A N 0.786 123.605 122.820 -0.001 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 1.471 53.547 52.037 0.065 0.000 0.623 103 A CB -0.586 18.521 19.000 0.178 0.000 0.818 103 A HN 0.313 nan 8.150 nan 0.000 0.443 104 R N -0.543 119.913 120.500 -0.072 0.000 2.127 104 R HA -0.093 4.247 4.340 0.000 0.000 0.238 104 R C 2.363 178.575 176.300 -0.148 0.000 1.134 104 R CA 1.056 57.089 56.100 -0.111 0.000 0.975 104 R CB -0.424 29.769 30.300 -0.178 0.000 0.865 104 R HN 0.535 nan 8.270 nan 0.000 0.447 105 A N 1.054 123.752 122.820 -0.203 0.000 1.933 105 A HA -0.103 4.217 4.320 0.000 0.000 0.218 105 A C 2.330 179.878 177.584 -0.061 0.000 1.175 105 A CA 1.601 53.543 52.037 -0.158 0.000 0.628 105 A CB -0.510 18.389 19.000 -0.169 0.000 0.814 105 A HN 0.392 nan 8.150 nan 0.000 0.444 106 A N -0.115 122.694 122.820 -0.018 0.000 1.930 106 A HA -0.006 4.314 4.320 0.000 0.000 0.217 106 A C 2.131 179.749 177.584 0.056 0.000 1.175 106 A CA 1.404 53.458 52.037 0.028 0.000 0.627 106 A CB -0.555 18.483 19.000 0.064 0.000 0.815 106 A HN 0.481 nan 8.150 nan 0.000 0.443 107 L N -0.850 120.406 121.223 0.055 0.000 2.056 107 L HA -0.175 4.165 4.340 0.000 0.000 0.207 107 L C 3.087 179.977 176.870 0.033 0.000 1.078 107 L CA 1.068 55.945 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 -0.235 122.583 122.820 -0.003 0.000 1.902 108 A HA -0.244 4.076 4.320 0.000 0.000 0.217 108 A C 2.249 179.834 177.584 0.002 0.000 1.181 108 A CA 1.564 53.594 52.037 -0.012 0.000 0.623 108 A CB -0.479 18.492 19.000 -0.047 0.000 0.818 108 A HN 0.460 nan 8.150 nan 0.000 0.443 109 Q N -0.773 119.029 119.800 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 1.174 56.982 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 1.127 122.388 121.223 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 2.010 56.912 54.840 0.104 0.000 0.753 110 L CB -0.607 41.543 42.059 0.152 0.000 0.890 110 L HN 0.377 nan 8.230 nan 0.000 0.432 111 Q N -0.609 119.224 119.800 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 1.525 57.351 55.803 0.038 0.000 0.838 111 Q CB -0.161 28.593 28.738 0.027 0.000 0.900 111 Q HN 0.668 nan 8.270 nan 0.000 0.436 112 A N 1.124 123.958 122.820 0.023 0.000 1.969 112 A HA -0.060 4.260 4.320 0.000 0.000 0.218 112 A C 2.226 179.822 177.584 0.019 0.000 1.169 112 A CA 1.432 53.479 52.037 0.016 0.000 0.635 112 A CB -0.597 18.408 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 0.332 4.652 4.320 0.000 0.000 0.218 113 A C 2.071 179.676 177.584 0.036 0.000 1.154 113 A CA 1.435 53.488 52.037 0.028 0.000 0.679 113 A CB -1.063 17.956 19.000 0.032 0.000 0.795 113 A HN 1.873 nan 8.150 nan 0.000 0.458 114 G N -1.943 106.881 108.800 0.039 0.000 2.168 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.263 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.263 114 G C 1.202 176.134 174.900 0.053 0.000 0.977 114 G CA 1.201 46.325 45.100 0.039 0.000 0.659 114 G HN 1.448 nan 8.290 nan 0.000 0.533 115 A N -0.863 122.002 122.820 0.076 0.000 1.933 115 A HA 0.625 4.945 4.320 0.000 0.000 0.218 115 A C 1.648 179.292 177.584 0.100 0.000 1.175 115 A CA 2.709 54.811 52.037 0.109 0.000 0.628 115 A CB -0.175 18.924 19.000 0.165 0.000 0.814 115 A HN 2.368 nan 8.150 nan 0.000 0.444 116 A N -3.732 119.137 122.820 0.081 0.000 2.588 116 A HA 0.709 5.029 4.320 0.000 0.000 0.309 116 A C 0.386 177.989 177.584 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 1.283 53.327 52.037 0.011 0.000 0.966 117 A CB 0.214 19.215 19.000 0.001 0.000 1.053 117 A HN 2.374 nan 8.150 nan 0.000 0.510 118 G N -1.070 107.727 108.800 -0.006 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 -1.852 173.027 174.900 -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 -0.267 120.941 121.223 -0.024 0.000 2.408 119 L HA 0.518 4.858 4.340 0.000 0.000 0.268 119 L C -0.545 176.265 176.870 -0.099 0.000 0.986 119 L CA -0.727 54.084 54.840 -0.049 0.000 0.820 119 L CB 2.370 44.496 42.059 0.112 0.000 1.303 119 L HN 0.350 nan 8.230 nan 0.000 0.411 120 L N 1.499 122.613 121.223 -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 0.136 54.865 54.840 -0.185 0.000 1.034 120 L CB 0.496 42.449 42.059 -0.176 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 -0.406 0.000 2.589 121 S HA 0.808 5.279 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 1.833 64.016 63.200 -1.696 0.000 0.909 121 S HN 0.279 nan 8.310 nan 0.000 0.555 122 A N 0.343 122.961 122.820 -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 -0.050 0.000 0.683 122 A CB 0.803 19.782 19.000 -0.034 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 0.721 176.486 175.800 -0.059 0.000 1.060 123 F CA -0.337 57.635 58.000 -0.046 0.000 0.940 123 F CB 2.208 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 -0.218 120.419 120.570 0.112 0.000 3.621 124 I HA 0.608 4.778 4.170 0.000 0.000 0.325 124 I C 0.010 176.160 176.117 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 1.324 124.221 122.820 0.128 0.000 2.561 125 A HA 0.149 4.469 4.320 0.000 0.000 0.234 125 A C 0.051 177.684 177.584 0.083 0.000 1.055 125 A CA 0.510 52.614 52.037 0.112 0.000 0.756 125 A CB 0.039 19.137 19.000 0.164 0.000 0.986 125 A HN 0.526 nan 8.150 nan 0.000 0.505 126 D N 0.050 120.462 120.400 0.020 0.000 2.387 126 D HA 0.664 5.304 4.640 0.000 0.000 0.251 126 D C -0.334 176.026 176.300 0.100 0.000 1.141 126 D CA 0.580 54.560 54.000 -0.033 0.000 0.987 126 D CB 1.169 41.879 40.800 -0.149 0.000 1.116 126 D HN 0.487 nan 8.370 nan 0.000 0.491 127 F N -1.894 118.025 119.950 -0.052 0.000 2.745 127 F HA 0.617 5.143 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 -1.050 56.925 58.000 -0.043 0.000 0.937 127 F CB 0.837 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 1.441 120.816 119.300 0.124 0.000 2.667 128 C HA 0.896 5.356 4.460 0.000 0.000 0.323 128 C C -0.374 174.557 174.990 -0.099 0.000 1.214 128 C CA -0.907 58.048 59.018 -0.105 0.000 1.721 128 C CB 1.422 29.146 27.740 -0.026 0.000 2.275 128 C HN 0.859 nan 8.230 nan 0.000 0.491 129 I N -0.711 119.562 120.570 -0.496 0.000 2.686 129 I HA 0.869 5.040 4.170 0.000 0.000 0.295 129 I C -1.451 174.190 176.117 -0.793 0.000 1.114 129 I CA -0.459 60.619 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 1.436 121.427 119.950 0.068 0.000 2.685 130 F HA 0.707 5.234 4.527 0.001 0.000 0.315 130 F C 0.914 176.742 175.800 0.048 0.000 1.126 130 F CA -0.577 57.453 58.000 0.050 0.000 0.950 130 F CB 2.264 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 -0.334 108.621 108.800 0.260 0.000 2.768 131 G HA2 0.350 4.310 3.960 0.000 0.000 0.201 131 G HA3 0.350 4.310 3.960 0.000 0.000 0.201 131 G C -0.519 174.455 174.900 0.123 0.000 1.089 131 G CA 0.130 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 3.168 123.153 119.914 0.119 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 -1.381 60.957 62.300 0.064 0.000 0.867 132 V CB 1.379 33.233 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 -0.013 63.016 63.100 -0.119 0.000 0.786 133 P CB 1.385 32.985 31.700 -0.166 0.000 0.927 134 E N 0.980 121.141 120.200 -0.066 0.000 2.317 134 E HA 0.399 4.750 4.350 0.000 0.000 0.270 134 E C -1.384 175.142 176.600 -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 4.922 124.714 119.914 -0.203 0.000 2.488 135 V HA 0.537 4.657 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 1.091 32.808 31.823 -0.176 0.000 1.008 135 V HN 0.596 nan 8.190 nan 0.000 0.428 136 I N 1.539 121.776 120.570 -0.555 0.000 2.994 136 I HA 0.782 4.952 4.170 0.000 0.000 0.306 136 I C -1.266 174.629 176.117 -0.369 0.000 1.195 136 I CA -0.687 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 1.987 120.574 118.700 -0.188 0.000 2.277 137 N HA 0.659 5.399 4.740 0.000 0.000 0.286 137 N C -1.353 174.127 175.510 -0.050 0.000 1.140 137 N CA -0.449 52.542 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 -0.513 115.179 115.700 -0.013 0.000 2.752 138 S HA 0.389 4.859 4.470 0.000 0.000 0.284 138 S C 0.223 174.829 174.600 0.009 0.000 1.189 138 S CA -0.694 57.506 58.200 0.000 0.000 0.835 138 S CB 1.844 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 1.166 177.777 176.600 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 -3.156 111.413 114.554 0.026 0.000 2.993 140 T HA 0.312 4.662 4.350 0.000 0.000 0.260 140 T C 0.430 175.160 174.700 0.049 0.000 0.939 140 T CA -0.428 61.691 62.100 0.032 0.000 0.886 140 T CB 0.341 69.227 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 4.524 120.327 115.700 0.172 0.000 2.649 142 S HA 0.730 5.200 4.470 0.000 0.000 0.274 142 S C -1.080 173.652 174.600 0.220 0.000 1.176 142 S CA -0.630 57.633 58.200 0.106 0.000 0.988 142 S CB 1.146 64.373 63.200 0.045 0.000 1.071 142 S HN 0.673 nan 8.310 nan 0.000 0.478 143 F N -0.038 119.903 119.950 -0.015 0.000 2.635 143 F HA 0.883 5.411 4.527 0.000 0.000 0.314 143 F C -3.394 172.389 175.800 -0.028 0.000 1.119 143 F CA -1.922 56.067 58.000 -0.019 0.000 1.000 143 F CB 1.186 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 0.754 nan 4.420 nan 0.000 0.285 144 P C -1.489 175.883 177.300 0.120 0.000 1.269 144 P CA -0.457 62.644 63.100 0.002 0.000 0.844 144 P CB 2.184 33.868 31.700 -0.027 0.000 1.094 145 A N 1.013 123.861 122.820 0.046 0.000 2.612 145 A HA 0.755 5.075 4.320 0.000 0.000 0.293 145 A C -0.902 176.624 177.584 -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 -0.452 115.173 115.700 -0.124 0.000 2.587 146 S HA 0.896 5.366 4.470 0.000 0.000 0.269 146 S C -0.714 173.872 174.600 -0.025 0.000 1.154 146 S CA -0.032 58.032 58.200 -0.226 0.000 0.824 146 S CB 1.549 64.282 63.200 -0.779 0.000 1.118 146 S HN 2.035 nan 8.310 nan 0.000 0.462 147 T N 0.020 114.640 114.554 0.111 0.000 2.802 147 T HA 0.766 5.116 4.350 0.000 0.000 0.311 147 T C -1.628 173.251 174.700 0.299 0.000 1.405 147 T CA 0.041 62.261 62.100 0.200 0.000 1.016 147 T CB 1.869 70.800 68.868 0.105 0.000 1.352 147 T HN 1.238 nan 8.240 nan 0.000 0.498 148 T N 0.534 115.207 114.554 0.198 0.000 2.885 148 T HA 0.637 4.987 4.350 0.000 0.000 0.322 148 T C 1.133 175.869 174.700 0.060 0.000 1.387 148 T CA 0.347 62.518 62.100 0.118 0.000 1.041 148 T CB 0.974 69.869 68.868 0.046 0.000 1.287 148 T HN 0.859 nan 8.240 nan 0.000 0.491 149 A N 1.819 124.661 122.820 0.036 0.000 2.024 149 A HA 0.204 4.524 4.320 0.000 0.000 0.220 149 A C 2.266 179.855 177.584 0.007 0.000 1.164 149 A CA 2.220 54.269 52.037 0.020 0.000 0.643 149 A CB -0.919 18.088 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 4.884 4.320 0.000 0.000 0.212 150 A C 1.352 178.933 177.584 -0.005 0.000 1.153 150 A CA 0.691 52.719 52.037 -0.015 0.000 0.756 150 A CB -0.721 18.256 19.000 -0.039 0.000 0.813 150 A HN 0.989 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 0.094 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 1.368 124.199 122.820 0.018 0.000 2.178 152 A HA -0.100 4.220 4.320 0.000 0.000 0.218 152 A C 1.377 178.971 177.584 0.016 0.000 1.157 152 A CA 1.710 53.755 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 -0.786 119.628 120.400 0.024 0.000 2.249 153 D HA -0.075 4.565 4.640 0.000 0.000 0.205 153 D C 1.829 178.142 176.300 0.020 0.000 0.962 153 D CA 0.651 54.665 54.000 0.023 0.000 0.860 153 D CB -0.097 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 0.423 120.237 119.800 0.023 0.000 2.230 154 Q HA -0.053 4.287 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 0.752 56.567 55.803 0.020 0.000 0.866 154 Q CB -0.570 28.183 28.738 0.024 0.000 0.931 154 Q HN 0.340 nan 8.270 nan 0.000 0.452 155 P HA -0.120 nan 4.420 nan 0.000 0.230 155 P C 0.542 177.845 177.300 0.005 0.000 1.158 155 P CA 1.075 64.178 63.100 0.006 0.000 0.769 155 P CB 0.063 31.765 31.700 0.004 0.000 0.807 156 Q N -0.342 119.462 119.800 0.006 0.000 2.425 156 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 156 Q C 0.394 176.397 176.000 0.005 0.000 0.933 156 Q CA 0.317 56.123 55.803 0.005 0.000 0.939 156 Q CB 0.280 29.021 28.738 0.004 0.000 1.044 156 Q HN 0.494 nan 8.270 nan 0.000 0.513 157 E N 0.313 120.517 120.200 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 1.228 124.052 122.820 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 0.216 52.257 52.037 0.006 0.000 0.797 158 A CB 0.550 19.553 19.000 0.005 0.000 1.047 158 A HN 0.625 nan 8.150 nan 0.000 0.494 159 A N -1.258 121.566 122.820 0.008 0.000 2.602 159 A HA 0.685 5.005 4.320 0.000 0.000 0.290 159 A C 0.721 178.310 177.584 0.008 0.000 1.114 159 A CA 0.084 52.127 52.037 0.009 0.000 0.683 159 A CB 0.227 19.233 19.000 0.010 0.000 1.281 159 A HN 2.155 nan 8.150 nan 0.000 0.416 160 A N -0.533 122.292 122.820 0.009 0.000 2.131 160 A HA 0.309 4.629 4.320 0.000 0.000 0.220 160 A C 1.376 178.964 177.584 0.006 0.000 1.158 160 A CA 2.203 54.244 52.037 0.008 0.000 0.665 160 A CB -0.412 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 -1.890 106.914 108.800 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 1.534 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 0.298 175.201 174.900 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 0.944 52.983 52.037 0.004 0.000 0.777 163 A CB 0.638 19.640 19.000 0.004 0.000 1.013 163 A HN 2.531 nan 8.150 nan 0.000 0.493 164 A N 1.427 124.247 122.820 0.001 0.000 2.066 164 A HA 0.379 4.699 4.320 0.000 0.000 0.218 164 A C 1.905 179.487 177.584 -0.003 0.000 1.157 164 A CA 1.353 53.389 52.037 -0.002 0.000 0.670 164 A CB -0.997 18.001 19.000 -0.003 0.000 0.804 164 A HN 2.682 nan 8.150 nan 0.000 0.453 165 G N -2.175 106.624 108.800 -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 45.760 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 0.846 5.166 4.320 0.000 0.000 0.287 166 A C 1.162 178.740 177.584 -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 0.393 123.209 122.820 -0.007 0.000 2.448 167 A HA 0.605 4.925 4.320 0.000 0.000 0.239 167 A C 1.023 178.600 177.584 -0.011 0.000 1.080 167 A CA 0.430 52.463 52.037 -0.007 0.000 0.779 167 A CB -0.121 18.879 19.000 -0.001 0.000 1.026 167 A HN 1.560 nan 8.150 nan 0.000 0.499 168 A N 0.485 123.296 122.820 -0.015 0.000 2.292 168 A HA 0.627 4.947 4.320 0.000 0.000 0.265 168 A C 0.772 178.349 177.584 -0.012 0.000 1.133 168 A CA 0.246 52.272 52.037 -0.019 0.000 0.807 168 A CB -0.206 18.776 19.000 -0.029 0.000 1.102 168 A HN 1.845 nan 8.150 nan 0.000 0.502 169 G N -2.317 106.475 108.800 -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 1.478 nan 8.290 nan 0.000 0.486 170 A N -0.236 122.582 122.820 -0.004 0.000 2.545 170 A HA 0.529 4.849 4.320 0.000 0.000 0.253 170 A C 1.542 179.121 177.584 -0.008 0.000 1.074 170 A CA 1.091 53.126 52.037 -0.002 0.000 0.760 170 A CB -0.624 18.377 19.000 0.003 0.000 1.005 170 A HN 2.652 nan 8.150 nan 0.000 0.506 171 A N 1.883 124.695 122.820 -0.012 0.000 2.771 171 A HA -0.006 4.315 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 -1.565 17.428 19.000 -0.012 0.000 0.998 171 A HN 2.551 nan 8.150 nan 0.000 0.526 172 G N -1.937 106.849 108.800 -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 0.380 175.262 174.900 -0.030 0.000 1.006 172 G CA 0.601 45.687 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 4.382 3.960 0.000 0.000 0.279 173 G HA3 0.421 4.382 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 0.652 123.438 122.820 -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 0.762 52.763 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 0.938 nan 8.150 nan 0.000 0.628 175 A N -0.699 122.089 122.820 -0.054 0.000 2.585 175 A HA 0.669 4.989 4.320 0.000 0.000 0.266 175 A C 1.055 178.612 177.584 -0.044 0.000 1.178 175 A CA 0.557 52.569 52.037 -0.043 0.000 0.966 175 A CB -0.280 18.698 19.000 -0.037 0.000 1.170 175 A HN 1.131 nan 8.150 nan 0.000 0.558 176 A N 0.418 123.204 122.820 -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 0.394 52.400 52.037 -0.051 0.000 0.781 176 A CB -0.076 18.872 19.000 -0.086 0.000 1.020 176 A HN 1.387 nan 8.150 nan 0.000 0.494 177 A N 0.461 123.276 122.820 -0.008 0.000 2.267 177 A HA 0.747 5.067 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 52.264 52.037 0.006 0.000 0.818 177 A CB 0.199 19.205 19.000 0.009 0.000 1.118 177 A HN 2.142 nan 8.150 nan 0.000 0.501 178 G N -3.510 105.305 108.800 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 0.024 174.940 174.900 0.027 0.000 1.425 178 G CA 0.180 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 -0.546 122.290 122.820 0.026 0.000 2.276 179 A HA 0.571 4.891 4.320 0.000 0.000 0.212 179 A C 1.708 179.299 177.584 0.011 0.000 1.230 179 A CA 1.306 53.342 52.037 -0.001 0.000 0.844 179 A CB -0.957 18.033 19.000 -0.018 0.000 0.860 179 A HN 2.670 nan 8.150 nan 0.000 0.486 180 A N -1.401 121.445 122.820 0.045 0.000 2.869 180 A HA -0.207 4.114 4.320 0.000 0.000 0.280 180 A C 0.619 178.191 177.584 -0.020 0.000 1.458 180 A CA 1.703 53.768 52.037 0.045 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 -2.188 118.020 120.200 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 0.070 0.000 1.151 181 E CA 0.198 56.628 56.400 0.051 0.000 1.978 181 E CB -0.138 29.596 29.700 0.057 0.000 2.499 181 E HN 0.972 nan 8.360 nan 0.000 1.028 182 I N -0.260 120.338 120.570 0.046 0.000 3.564 182 I HA 0.129 4.299 4.170 0.000 0.000 0.294 182 I C 1.187 177.324 176.117 0.033 0.000 1.289 182 I CA 0.368 61.691 61.300 0.037 0.000 1.325 182 I CB 0.025 38.036 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 1.213 176.293 174.990 0.150 0.000 1.308 183 C CA -0.132 58.920 59.018 0.057 0.000 1.726 183 C CB -1.663 26.092 27.740 0.026 0.000 1.982 183 C HN 0.752 nan 8.230 nan 0.000 0.604 184 F N -1.345 118.589 119.950 -0.026 0.000 2.495 184 F HA 0.265 4.792 4.527 0.000 0.000 0.326 184 F C 1.589 177.382 175.800 -0.011 0.000 0.815 184 F CA 0.227 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 1.927 123.274 121.223 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 1.448 56.362 54.840 0.124 0.000 0.745 185 L CB -1.877 40.246 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 0.960 178.239 177.300 -0.035 0.000 1.156 186 P CA 1.209 64.305 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 -0.045 120.113 120.200 -0.069 0.000 2.435 187 E HA 0.190 4.540 4.350 0.000 0.000 0.195 187 E C 0.862 177.366 176.600 -0.159 0.000 1.029 187 E CA 0.328 56.660 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 0.964 123.690 122.820 -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 0.782 52.715 52.037 -0.173 0.000 0.789 188 A CB -1.935 17.018 19.000 -0.080 0.000 1.024 188 A HN 0.425 nan 8.150 nan 0.000 0.460 189 A N -0.859 121.534 122.820 -0.712 0.000 1.883 189 A HA 0.265 4.586 4.320 0.000 0.000 0.217 189 A C 3.042 180.298 177.584 -0.548 0.000 1.186 189 A CA 2.690 54.292 52.037 -0.725 0.000 0.624 189 A CB -1.044 17.357 19.000 -0.998 0.000 0.822 189 A HN 2.759 nan 8.150 nan 0.000 0.444 190 G N -1.211 107.213 108.800 -0.627 0.000 2.746 190 G HA2 -0.121 3.839 3.960 0.000 0.000 0.236 190 G HA3 -0.121 3.839 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 1.847 nan 8.290 nan 0.000 0.519 191 A N 0.816 123.621 122.820 -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 -0.003 18.983 19.000 -0.024 0.000 1.056 191 A HN 2.242 nan 8.150 nan 0.000 0.499 192 A N -0.399 122.428 122.820 0.011 0.000 2.492 192 A HA 0.434 4.754 4.320 0.000 0.000 0.236 192 A C 1.151 178.727 177.584 -0.012 0.000 1.078 192 A CA 0.366 52.404 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 2.116 nan 8.150 nan 0.000 0.504 193 A N 1.242 124.000 122.820 -0.103 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 -0.335 0.000 1.129 193 A CB -1.318 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 0.485 123.241 122.820 -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 53.433 52.037 0.001 0.000 0.599 194 A CB -0.576 18.568 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 1.450 177.843 176.300 0.155 0.000 0.974 195 D CA 1.003 55.166 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 0.408 119.129 118.700 0.034 0.000 2.459 196 N HA -0.006 4.734 4.740 0.000 0.000 0.181 196 N C 1.560 177.011 175.510 -0.097 0.000 1.046 196 N CA 0.641 53.694 53.050 0.006 0.000 0.904 196 N CB -0.080 38.434 38.487 0.045 0.000 0.964 196 N HN 0.106 nan 8.380 nan 0.000 0.444 197 A N -0.006 122.618 122.820 -0.327 0.000 1.972 197 A HA -0.051 4.269 4.320 0.000 0.000 0.219 197 A C 1.713 178.904 177.584 -0.656 0.000 1.169 197 A CA 0.948 52.612 52.037 -0.622 0.000 0.635 197 A CB -0.641 17.728 19.000 -1.051 0.000 0.810 197 A HN 0.213 nan 8.150 nan 0.000 0.446 198 F N -1.133 118.752 119.950 -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 1.256 59.218 58.000 -0.064 0.000 1.399 198 F CB -0.665 38.313 39.000 -0.036 0.000 1.067 198 F HN 0.176 nan 8.300 nan 0.000 0.520 199 T N 0.475 115.086 114.554 0.096 0.000 2.788 199 T HA -0.121 4.229 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 1.346 63.473 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 -0.034 121.164 121.223 -0.042 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 -0.457 41.542 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 2.383 178.652 176.300 -0.050 0.000 1.135 201 R CA 1.890 57.929 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 1.241 63.337 62.100 -0.008 0.000 1.140 202 T CB -0.201 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 1.395 110.160 108.800 -0.058 0.000 2.421 203 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 203 G HA3 -0.113 3.847 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 0.721 45.776 45.100 -0.075 0.000 0.775 203 G HN 0.513 nan 8.290 nan 0.000 0.543 204 L N -0.101 121.017 121.223 -0.176 0.000 2.042 204 L HA -0.195 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 1.551 56.236 54.840 -0.258 0.000 0.749 204 L CB -0.442 41.345 42.059 -0.453 0.000 0.893 204 L HN 0.314 nan 8.230 nan 0.000 0.432 205 Q N -0.725 119.019 119.800 -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 1.115 56.893 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 0.242 120.405 120.200 -0.062 0.000 2.077 206 E HA -0.140 4.210 4.350 0.000 0.000 0.193 206 E C 2.195 178.724 176.600 -0.119 0.000 0.989 206 E CA 0.966 57.321 56.400 -0.076 0.000 0.800 206 E CB -0.080 29.578 29.700 -0.070 0.000 0.746 206 E HN 0.163 nan 8.360 nan 0.000 0.452 207 V N 1.535 121.372 119.914 -0.129 0.000 2.358 207 V HA -0.231 3.889 4.120 0.000 0.000 0.246 207 V C 2.459 178.453 176.094 -0.166 0.000 1.047 207 V CA 1.706 63.888 62.300 -0.198 0.000 1.035 207 V CB -0.816 30.948 31.823 -0.100 0.000 0.658 207 V HN 0.236 nan 8.190 nan 0.000 0.452 208 A N 0.076 122.881 122.820 -0.025 0.000 1.902 208 A HA -0.245 4.075 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 1.939 54.015 52.037 0.064 0.000 0.623 208 A CB -0.516 18.519 19.000 0.058 0.000 0.818 208 A HN 0.507 nan 8.150 nan 0.000 0.443 209 R N -0.774 119.715 120.500 -0.018 0.000 2.105 209 R HA -0.079 4.261 4.340 0.000 0.000 0.239 209 R C 2.131 178.399 176.300 -0.053 0.000 1.135 209 R CA 1.545 57.633 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 -0.603 119.804 120.500 -0.155 0.000 2.339 210 R HA -0.049 4.291 4.340 0.000 0.000 0.199 210 R C 0.398 176.539 176.300 -0.265 0.000 1.018 210 R CA 0.777 56.728 56.100 -0.248 0.000 1.036 210 R CB 0.248 30.328 30.300 -0.368 0.000 0.899 210 R HN 0.392 nan 8.270 nan 0.000 0.473 211 Y N -0.094 120.209 120.300 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 38.967 38.460 0.008 0.000 1.189 211 Y HN 0.023 nan 8.280 nan 0.000 0.549 212 N N 0.373 119.151 118.700 0.130 0.000 2.725 212 N HA -0.195 4.545 4.740 0.000 0.000 0.249 212 N C -0.245 175.319 175.510 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 -0.344 122.536 122.820 0.099 0.000 2.507 213 A HA 0.927 5.247 4.320 0.000 0.000 0.284 213 A C -0.292 177.347 177.584 0.092 0.000 1.281 213 A CA -0.663 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 5.053 4.170 0.000 0.000 0.310 214 I C -0.415 175.777 176.117 0.125 0.000 1.196 214 I CA -0.826 60.540 61.300 0.110 0.000 0.985 214 I CB 1.202 39.277 38.000 0.124 0.000 1.250 214 I HN 1.078 nan 8.210 nan 0.000 0.446 215 A N 2.188 125.073 122.820 0.107 0.000 2.469 215 A HA 0.942 5.262 4.320 0.000 0.000 0.299 215 A C -0.505 177.162 177.584 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 -0.867 114.942 115.700 0.181 0.000 2.625 216 S HA 0.750 5.220 4.470 0.000 0.000 0.271 216 S C -0.196 174.510 174.600 0.175 0.000 1.161 216 S CA 0.055 58.361 58.200 0.176 0.000 0.820 216 S CB 1.419 64.761 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 0.078 52.185 52.037 0.117 0.000 0.957 217 A CB -0.609 18.438 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 -0.165 18.900 19.000 0.108 0.000 1.059 218 A HN 1.326 nan 8.150 nan 0.000 0.508 219 A N 2.760 125.622 122.820 0.069 0.000 2.024 219 A HA 0.214 4.534 4.320 0.000 0.000 0.220 219 A C 1.503 179.118 177.584 0.050 0.000 1.164 219 A CA 1.866 53.937 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 -1.736 121.118 122.820 0.056 0.000 2.992 220 A HA 0.656 4.976 4.320 0.000 0.000 0.263 220 A C 1.185 178.808 177.584 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 -0.168 122.711 122.820 0.097 0.000 2.084 221 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 1.161 221 A CA 1.817 53.935 52.037 0.136 0.000 0.653 221 A CB -0.123 19.051 19.000 0.290 0.000 0.802 221 A HN 1.860 nan 8.150 nan 0.000 0.457 222 A N -2.292 120.592 122.820 0.106 0.000 2.549 222 A HA 0.711 5.031 4.320 0.000 0.000 0.297 222 A C -0.025 177.592 177.584 0.054 0.000 1.061 222 A CA -0.112 51.974 52.037 0.081 0.000 0.690 222 A CB 0.478 19.548 19.000 0.116 0.000 1.287 222 A HN 1.371 nan 8.150 nan 0.000 0.402 223 A N 0.495 123.340 122.820 0.041 0.000 2.346 223 A HA 0.654 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 -1.640 121.193 122.820 0.021 0.000 2.798 224 A HA 0.187 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 1.911 53.958 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 -2.041 120.789 122.820 0.016 0.000 2.583 225 A HA 1.017 5.337 4.320 0.000 0.000 0.289 225 A C 0.332 177.919 177.584 0.004 0.000 1.151 225 A CA 0.180 52.223 52.037 0.009 0.000 0.695 225 A CB -0.127 18.883 19.000 0.017 0.000 1.290 225 A HN 2.189 nan 8.150 nan 0.000 0.419 226 A N -0.865 121.948 122.820 -0.011 0.000 2.387 226 A HA 0.671 4.991 4.320 0.000 0.000 0.251 226 A C 0.686 178.259 177.584 -0.018 0.000 1.113 226 A CA 0.588 52.611 52.037 -0.024 0.000 0.794 226 A CB -0.123 18.847 19.000 -0.050 0.000 1.069 226 A HN 2.430 nan 8.150 nan 0.000 0.506 227 G N -2.857 105.925 108.800 -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 -0.385 174.491 174.900 -0.041 0.000 1.425 227 G CA -0.002 45.089 45.100 -0.015 0.000 0.807 227 G HN 1.590 nan 8.290 nan 0.000 0.482 228 A N 0.339 123.153 122.820 -0.011 0.000 3.048 228 A HA 0.580 4.900 4.320 0.000 0.000 0.264 228 A C 1.222 178.801 177.584 -0.007 0.000 1.796 228 A CA 0.506 52.539 52.037 -0.007 0.000 1.445 228 A CB -1.019 18.011 19.000 0.050 0.000 1.074 228 A HN 1.463 nan 8.150 nan 0.000 0.621 229 G N 0.279 109.035 108.800 -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 0.657 175.533 174.900 -0.041 0.000 1.225 229 G CA 0.381 45.419 45.100 -0.103 0.000 0.849 229 G HN 1.205 nan 8.290 nan 0.000 0.581 230 S N -0.806 114.946 115.700 0.086 0.000 2.740 230 S HA 0.247 4.717 4.470 0.000 0.000 0.244 230 S C 0.124 174.903 174.600 0.298 0.000 1.101 230 S CA -0.619 57.714 58.200 0.222 0.000 1.123 230 S CB -0.572 62.792 63.200 0.273 0.000 1.012 230 S HN 0.696 nan 8.310 nan 0.000 0.491 231 H N 2.254 121.358 119.070 0.058 0.000 2.929 231 H HA 0.376 4.933 4.556 0.000 0.000 0.358 231 H C 0.716 175.925 175.328 -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 0.678 nan 8.280 nan 0.000 0.610 232 S N 2.127 117.714 115.700 -0.188 0.000 2.638 232 S HA 0.612 5.082 4.470 0.000 0.000 0.274 232 S C -0.721 173.769 174.600 -0.183 0.000 1.157 232 S CA -1.110 56.781 58.200 -0.514 0.000 0.826 232 S CB 1.567 63.945 63.200 -1.371 0.000 1.139 232 S HN 0.674 nan 8.310 nan 0.000 0.474 233 I N -2.464 117.948 120.570 -0.263 0.000 2.608 233 I HA 0.881 5.051 4.170 0.000 0.000 0.295 233 I C -1.998 173.932 176.117 -0.312 0.000 1.049 233 I CA -0.877 60.356 61.300 -0.111 0.000 1.063 233 I CB 1.625 39.577 38.000 -0.079 0.000 1.248 233 I HN 0.753 nan 8.210 nan 0.000 0.424 234 W N 3.517 124.823 121.300 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 0.618 120.961 120.400 -0.095 0.000 2.653 235 D HA 0.663 5.303 4.640 0.000 0.000 0.258 235 D C -1.963 173.870 176.300 -0.778 0.000 1.252 235 D CA -0.375 53.276 54.000 -0.583 0.000 0.777 235 D CB 2.183 42.807 40.800 -0.293 0.000 1.339 235 D HN 0.061 nan 8.370 nan 0.000 0.422 236 V N 0.270 119.565 119.914 -1.032 0.000 2.925 236 V HA 1.020 5.140 4.120 0.000 0.000 0.311 236 V C 0.381 176.208 176.094 -0.446 0.000 1.104 236 V CA -0.239 61.602 62.300 -0.765 0.000 0.954 236 V CB 1.805 32.970 31.823 -1.098 0.000 1.022 236 V HN 0.776 nan 8.190 nan 0.000 0.427 237 G N 1.291 109.940 108.800 -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 -0.953 121.833 122.820 -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 0.936 19.927 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 2.455 54.484 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 -3.375 105.411 108.800 -0.023 0.000 2.141 240 G HA2 0.169 4.129 3.960 0.000 0.000 0.231 240 G HA3 0.169 4.129 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 1.239 46.324 45.100 -0.025 0.000 0.660 240 G HN 2.853 nan 8.290 nan 0.000 0.525 241 T N -2.068 112.465 114.554 -0.035 0.000 2.906 241 T HA 0.637 4.987 4.350 0.000 0.000 0.295 241 T C -0.204 174.461 174.700 -0.058 0.000 1.061 241 T CA -0.373 61.704 62.100 -0.037 0.000 1.000 241 T CB 2.227 71.081 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 0.246 4.986 4.740 0.000 0.000 0.254 242 N C 0.561 176.029 175.510 -0.070 0.000 1.228 242 N CA 0.182 53.181 53.050 -0.085 0.000 0.900 242 N CB 1.223 39.679 38.487 -0.053 0.000 1.089 242 N HN 0.894 nan 8.380 nan 0.000 0.449 243 A N 3.373 126.120 122.820 -0.121 0.000 2.469 243 A HA 0.225 4.546 4.320 0.000 0.000 0.245 243 A C 0.542 178.185 177.584 0.098 0.000 1.221 243 A CA -0.272 51.732 52.037 -0.056 0.000 0.946 243 A CB -0.007 18.927 19.000 -0.110 0.000 1.049 243 A HN 0.566 nan 8.150 nan 0.000 0.529 244 F N 0.163 120.042 119.950 -0.119 0.000 2.714 244 F HA 0.430 4.957 4.527 0.000 0.000 0.294 244 F C 1.534 177.297 175.800 -0.062 0.000 1.120 244 F CA -0.691 57.242 58.000 -0.111 0.000 1.398 244 F CB -0.613 38.306 39.000 -0.135 0.000 1.120 244 F HN 0.191 nan 8.300 nan 0.000 0.589 245 A N 0.356 123.254 122.820 0.130 0.000 2.498 245 A HA 0.514 4.834 4.320 0.000 0.000 0.239 245 A C 0.843 178.457 177.584 0.050 0.000 1.068 245 A CA 1.027 53.106 52.037 0.069 0.000 0.766 245 A CB -0.374 18.652 19.000 0.043 0.000 1.003 245 A HN 0.500 nan 8.150 nan 0.000 0.497 246 G N -0.842 107.980 108.800 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 45.230 45.100 0.028 0.000 0.912 246 G HN 1.614 nan 8.290 nan 0.000 0.483 247 A N -0.435 122.399 122.820 0.025 0.000 2.508 247 A HA 0.671 4.991 4.320 0.000 0.000 0.257 247 A C 1.282 178.886 177.584 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 -0.416 115.306 115.700 0.036 0.000 2.632 248 S HA 0.537 5.008 4.470 0.000 0.000 0.267 248 S C 0.916 175.570 174.600 0.089 0.000 1.193 248 S CA 0.083 58.318 58.200 0.057 0.000 1.003 248 S CB -0.075 63.151 63.200 0.042 0.000 1.073 248 S HN 1.016 nan 8.310 nan 0.000 0.553 249 G N -0.654 108.238 108.800 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 0.872 175.876 174.900 0.175 0.000 1.258 249 G CA 0.002 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 2.168 125.054 122.820 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 -1.581 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 0.746 177.072 176.300 0.043 0.000 1.178 251 R CA 1.152 57.280 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 0.662 178.234 177.584 -0.019 0.000 1.246 252 A CA 0.886 52.915 52.037 -0.015 0.000 0.810 252 A CB 0.612 19.568 19.000 -0.073 0.000 1.168 252 A HN 0.197 nan 8.150 nan 0.000 0.506 253 T N -2.213 112.302 114.554 -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 0.753 121.956 121.223 -0.034 0.000 2.046 254 L HA -0.030 4.310 4.340 0.000 0.000 0.208 254 L C 2.851 179.707 176.870 -0.023 0.000 1.077 254 L CA 1.786 56.604 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 -0.416 114.158 114.554 0.034 0.000 2.867 255 T HA -0.092 4.258 4.350 0.000 0.000 0.268 255 T C 1.784 176.546 174.700 0.104 0.000 1.057 255 T CA 1.338 63.515 62.100 0.128 0.000 1.136 255 T CB -0.245 68.742 68.868 0.198 0.000 0.874 255 T HN 0.505 nan 8.240 nan 0.000 0.466 256 G N 0.500 109.214 108.800 -0.143 0.000 2.421 256 G HA2 -0.046 3.914 3.960 0.000 0.000 0.216 256 G HA3 -0.046 3.914 3.960 0.000 0.000 0.216 256 G C 1.891 176.511 174.900 -0.467 0.000 1.171 256 G CA 0.915 45.621 45.100 -0.658 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 -0.000 4.320 4.320 0.000 0.000 0.219 257 A C 2.304 179.743 177.584 -0.242 0.000 1.169 257 A CA 1.971 53.770 52.037 -0.398 0.000 0.635 257 A CB -0.304 18.498 19.000 -0.331 0.000 0.810 257 A HN 0.403 nan 8.150 nan 0.000 0.446 258 K N -1.791 118.549 120.400 -0.100 0.000 2.103 258 K HA -0.157 4.163 4.320 0.000 0.000 0.204 258 K C 1.750 178.341 176.600 -0.016 0.000 1.052 258 K CA 1.330 57.593 56.287 -0.039 0.000 0.945 258 K CB -0.241 32.272 32.500 0.020 0.000 0.722 258 K HN 0.644 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 -0.118 4.542 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 58.305 57.345 -0.109 0.000 1.274 259 W CB -0.535 28.914 29.460 -0.019 0.000 1.148 259 W HN -0.019 nan 8.180 nan 0.000 0.498 260 L N -0.360 120.817 121.223 -0.078 0.000 2.042 260 L HA -0.246 4.094 4.340 0.000 0.000 0.210 260 L C 2.620 179.394 176.870 -0.160 0.000 1.076 260 L CA 1.443 56.171 54.840 -0.187 0.000 0.749 260 L CB -1.341 40.458 42.059 -0.433 0.000 0.893 260 L HN -0.008 nan 8.230 nan 0.000 0.432 261 A N 0.279 123.001 122.820 -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 -0.098 0.000 1.181 261 A CA 1.880 53.848 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 -0.225 108.502 108.800 -0.123 0.000 2.421 262 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 262 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 262 G C 1.574 176.401 174.900 -0.123 0.000 1.171 262 G CA 1.057 46.069 45.100 -0.147 0.000 0.775 262 G HN 0.432 nan 8.290 nan 0.000 0.543 263 L N -0.111 121.047 121.223 -0.108 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 55.435 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 0.191 nan 8.230 nan 0.000 0.432 264 L N -0.529 120.668 121.223 -0.044 0.000 2.017 264 L HA -0.220 4.120 4.340 0.000 0.000 0.208 264 L C 2.863 179.720 176.870 -0.021 0.000 1.073 264 L CA 1.314 56.145 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 -0.227 122.571 122.820 -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 53.676 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 -0.689 122.102 122.820 -0.050 0.000 2.208 266 A HA 0.454 4.774 4.320 0.000 0.000 0.209 266 A C 2.230 179.794 177.584 -0.033 0.000 1.161 266 A CA 1.199 53.207 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 0.036 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 1.963 53.992 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 -1.355 121.463 122.820 -0.003 0.000 2.172 268 A HA 0.310 4.630 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 1.893 53.931 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 1.105 nan 8.150 nan 0.000 0.465 269 A N -1.566 121.254 122.820 -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 1.022 53.060 52.037 0.002 0.000 0.922 269 A CB -0.677 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 0.524 123.343 122.820 -0.002 0.000 1.978 270 A HA 0.141 4.461 4.320 0.000 0.000 0.220 270 A C 2.319 179.920 177.584 0.027 0.000 1.170 270 A CA 1.987 54.027 52.037 0.005 0.000 0.636 270 A CB -0.858 18.133 19.000 -0.016 0.000 0.810 270 A HN 1.168 nan 8.150 nan 0.000 0.448 271 A N -0.144 122.692 122.820 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 1.911 53.970 52.037 0.038 0.000 0.643 271 A CB -0.837 18.182 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 1.976 54.037 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 -1.199 121.658 122.820 0.062 0.000 1.984 273 A HA 0.564 4.884 4.320 0.000 0.000 0.203 273 A C 2.252 179.892 177.584 0.093 0.000 1.292 273 A CA 1.043 53.129 52.037 0.081 0.000 0.782 273 A CB -0.655 18.398 19.000 0.088 0.000 0.924 273 A HN 0.892 nan 8.150 nan 0.000 0.475 274 A N -0.694 122.181 122.820 0.093 0.000 2.119 274 A HA 0.487 4.807 4.320 0.000 0.000 0.216 274 A C 1.401 179.045 177.584 0.101 0.000 1.152 274 A CA 1.440 53.545 52.037 0.113 0.000 0.708 274 A CB -0.326 18.739 19.000 0.108 0.000 0.805 274 A HN 1.227 nan 8.150 nan 0.000 0.460 275 A N -1.204 121.664 122.820 0.080 0.000 2.806 275 A HA 0.629 4.949 4.320 0.000 0.000 0.266 275 A C 1.028 178.648 177.584 0.060 0.000 0.926 275 A CA 0.506 52.586 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 0.864 nan 8.150 nan 0.000 0.481 276 A N -0.404 122.454 122.820 0.064 0.000 2.277 276 A HA 0.502 4.823 4.320 0.000 0.000 0.208 276 A C 1.065 178.679 177.584 0.050 0.000 1.202 276 A CA 1.292 53.364 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 1.709 nan 8.150 nan 0.000 0.487 277 A N -2.806 120.043 122.820 0.048 0.000 2.587 277 A HA 0.688 5.008 4.320 0.000 0.000 0.293 277 A C 0.935 178.542 177.584 0.038 0.000 1.087 277 A CA 0.059 52.121 52.037 0.041 0.000 0.692 277 A CB 0.187 19.213 19.000 0.043 0.000 1.291 277 A HN 1.035 nan 8.150 nan 0.000 0.407 278 A N 0.454 123.292 122.820 0.031 0.000 2.024 278 A HA 0.188 4.508 4.320 0.000 0.000 0.220 278 A C 2.195 179.798 177.584 0.031 0.000 1.164 278 A CA 2.601 54.655 52.037 0.028 0.000 0.643 278 A CB -0.880 18.134 19.000 0.022 0.000 0.806 278 A HN 2.018 nan 8.150 nan 0.000 0.451 279 A N -0.204 122.637 122.820 0.033 0.000 1.972 279 A HA 0.146 4.466 4.320 0.000 0.000 0.219 279 A C 2.435 180.045 177.584 0.043 0.000 1.169 279 A CA 1.982 54.041 52.037 0.037 0.000 0.635 279 A CB -0.809 18.215 19.000 0.041 0.000 0.810 279 A HN 1.029 nan 8.150 nan 0.000 0.446 280 A N -0.355 122.493 122.820 0.047 0.000 1.929 280 A HA 0.286 4.606 4.320 0.000 0.000 0.216 280 A C 2.449 180.062 177.584 0.049 0.000 1.176 280 A CA 1.645 53.714 52.037 0.053 0.000 0.628 280 A CB -0.841 18.195 19.000 0.061 0.000 0.816 280 A HN 0.975 nan 8.150 nan 0.000 0.444 281 A N 0.047 122.892 122.820 0.042 0.000 1.933 281 A HA 0.167 4.487 4.320 0.000 0.000 0.218 281 A C 2.465 180.069 177.584 0.033 0.000 1.175 281 A CA 1.966 54.024 52.037 0.036 0.000 0.628 281 A CB -0.909 18.109 19.000 0.031 0.000 0.814 281 A HN 0.981 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 0.187 4.507 4.320 0.000 0.000 0.216 282 A C 2.483 180.087 177.584 0.033 0.000 1.181 282 A CA 1.949 54.005 52.037 0.031 0.000 0.620 282 A CB -0.963 18.055 19.000 0.029 0.000 0.819 282 A HN 1.051 nan 8.150 nan 0.000 0.442 283 A N -0.265 122.578 122.820 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 1.804 53.866 52.037 0.042 0.000 0.635 283 A CB -0.749 18.279 19.000 0.047 0.000 0.810 283 A HN 1.084 nan 8.150 nan 0.000 0.446 284 A N -0.660 122.188 122.820 0.048 0.000 2.238 284 A HA 0.567 4.887 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 0.712 52.777 52.037 0.046 0.000 0.804 284 A CB -0.897 18.131 19.000 0.046 0.000 0.823 284 A HN 0.929 nan 8.150 nan 0.000 0.482 285 A N -0.040 122.798 122.820 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 52.164 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 1.465 nan 8.150 nan 0.000 0.501 286 A N -0.099 122.731 122.820 0.018 0.000 2.540 286 A HA 0.520 4.840 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 0.824 52.870 52.037 0.015 0.000 0.758 286 A CB -0.614 18.393 19.000 0.012 0.000 0.991 286 A HN 2.491 nan 8.150 nan 0.000 0.502 287 G N -0.976 107.833 108.800 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 0.342 175.249 174.900 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 0.440 4.760 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 2.637 54.678 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 -1.614 121.216 122.820 0.016 0.000 2.624 289 A HA 0.691 5.011 4.320 0.000 0.000 0.287 289 A C 0.851 178.458 177.584 0.039 0.000 1.087 289 A CA 0.511 52.563 52.037 0.025 0.000 0.964 289 A CB -0.601 18.413 19.000 0.023 0.000 1.231 289 A HN 0.924 nan 8.150 nan 0.000 0.551 290 A N -0.390 122.450 122.820 0.033 0.000 2.429 290 A HA 0.547 4.867 4.320 0.000 0.000 0.242 290 A C 1.050 178.659 177.584 0.042 0.000 1.088 290 A CA 0.551 52.613 52.037 0.041 0.000 0.784 290 A CB 0.241 19.259 19.000 0.030 0.000 1.038 290 A HN 1.500 nan 8.150 nan 0.000 0.501 291 A N -0.199 122.651 122.820 0.050 0.000 2.585 291 A HA 0.551 4.871 4.320 0.000 0.000 0.266 291 A C 1.499 179.093 177.584 0.016 0.000 1.178 291 A CA 0.908 52.961 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 1.664 nan 8.150 nan 0.000 0.558 292 A N 0.030 122.864 122.820 0.024 0.000 2.168 292 A HA 0.442 4.762 4.320 0.000 0.000 0.215 292 A C 1.465 179.057 177.584 0.013 0.000 1.152 292 A CA 0.843 52.892 52.037 0.021 0.000 0.716 292 A CB -0.546 18.468 19.000 0.024 0.000 0.794 292 A HN 1.195 nan 8.150 nan 0.000 0.465 293 A N 0.876 123.701 122.820 0.008 0.000 2.639 293 A HA 0.348 4.668 4.320 0.000 0.000 0.295 293 A C 0.802 178.393 177.584 0.010 0.000 1.443 293 A CA 0.526 52.566 52.037 0.006 0.000 1.117 293 A CB -1.178 17.822 19.000 -0.001 0.000 1.098 293 A HN 0.270 nan 8.150 nan 0.000 0.552 294 T N 2.335 116.898 114.554 0.016 0.000 3.738 294 T HA 0.421 4.771 4.350 0.000 0.000 0.231 294 T C 0.319 175.048 174.700 0.049 0.000 0.967 294 T CA 0.885 63.001 62.100 0.026 0.000 1.227 294 T CB -1.362 67.518 68.868 0.019 0.000 1.136 294 T HN 1.116 nan 8.240 nan 0.000 0.807 295 A N 4.771 127.629 122.820 0.064 0.000 2.593 295 A HA 0.812 5.133 4.320 0.000 0.000 0.290 295 A C -1.258 176.428 177.584 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 0.391 121.673 121.300 -0.030 0.000 2.882 296 W HA 0.794 5.455 4.660 0.000 0.000 0.345 296 W C -0.227 176.275 176.519 -0.029 0.000 1.125 296 W CA -0.584 56.741 57.345 -0.033 0.000 1.167 296 W CB 0.986 30.424 29.460 -0.038 0.000 1.431 296 W HN 1.732 nan 8.180 nan 0.000 0.543 297 G N -0.357 108.427 108.800 -0.028 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 -1.428 173.451 174.900 -0.034 0.000 1.278 297 G CA 0.066 45.019 45.100 -0.245 0.000 0.860 297 G HN 1.225 nan 8.290 nan 0.000 0.504 298 A N -1.828 120.951 122.820 -0.069 0.000 2.674 298 A HA 0.817 5.137 4.320 0.000 0.000 0.274 298 A C 0.912 178.480 177.584 -0.028 0.000 1.065 298 A CA 1.252 53.281 52.037 -0.015 0.000 0.978 298 A CB -0.035 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 -1.122 121.669 122.820 -0.049 0.000 1.996 299 A HA 0.629 4.949 4.320 0.000 0.000 0.185 299 A C 1.173 178.731 177.584 -0.043 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 1.360 nan 8.150 nan 0.000 0.408 300 A N 1.174 123.958 122.820 -0.059 0.000 2.899 300 A HA 0.536 4.856 4.320 0.000 0.000 0.287 300 A C 1.416 178.978 177.584 -0.036 0.000 1.715 300 A CA 0.656 52.662 52.037 -0.053 0.000 1.393 300 A CB -0.771 18.184 19.000 -0.075 0.000 1.070 300 A HN 1.351 nan 8.150 nan 0.000 0.587 301 A N 2.273 125.079 122.820 -0.022 0.000 2.024 301 A HA 0.060 4.380 4.320 0.000 0.000 0.220 301 A C 2.239 179.817 177.584 -0.009 0.000 1.164 301 A CA 1.946 53.976 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 -1.385 121.428 122.820 -0.011 0.000 2.119 302 A HA 0.116 4.436 4.320 0.000 0.000 0.217 302 A C 1.090 178.664 177.584 -0.017 0.000 1.153 302 A CA 0.549 52.581 52.037 -0.007 0.000 0.692 302 A CB -0.915 18.083 19.000 -0.004 0.000 0.799 302 A HN 0.504 nan 8.150 nan 0.000 0.458 303 C N 0.070 119.356 119.300 -0.023 0.000 2.648 303 C HA 0.395 4.855 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 0.108 27.834 27.740 -0.023 0.000 2.598 303 C HN 0.629 nan 8.230 nan 0.000 0.598 304 A N 3.485 126.298 122.820 -0.012 0.000 2.067 304 A HA 0.043 4.363 4.320 0.000 0.000 0.219 304 A C 0.895 178.464 177.584 -0.026 0.000 1.158 304 A CA 1.238 53.254 52.037 -0.036 0.000 0.661 304 A CB -0.202 18.789 19.000 -0.014 0.000 0.801 304 A HN 0.852 nan 8.150 nan 0.000 0.452 305 L N 0.710 121.953 121.223 0.034 0.000 2.594 305 L HA 0.247 4.587 4.340 0.000 0.000 0.245 305 L C -0.609 176.334 176.870 0.121 0.000 1.460 305 L CA -0.765 54.117 54.840 0.070 0.000 0.865 305 L CB 0.233 42.346 42.059 0.090 0.000 1.131 305 L HN 0.077 nan 8.230 nan 0.000 0.506 306 N N 1.389 120.131 118.700 0.070 0.000 2.344 306 N HA 0.168 4.908 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 0.093 53.193 53.050 0.083 0.000 0.882 306 N CB 0.940 39.448 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 -0.989 60.383 61.300 0.119 0.000 1.265 307 I CB 0.181 38.279 38.000 0.163 0.000 1.387 307 I HN 0.418 nan 8.210 nan 0.000 0.475 308 A N 6.345 129.208 122.820 0.072 0.000 2.981 308 A HA 0.514 4.834 4.320 0.000 0.000 0.280 308 A C 0.964 178.578 177.584 0.050 0.000 1.743 308 A CA -0.391 51.678 52.037 0.054 0.000 1.430 308 A CB -0.745 18.287 19.000 0.052 0.000 1.085 308 A HN 0.829 nan 8.150 nan 0.000 0.597 309 A N 1.320 124.168 122.820 0.046 0.000 2.531 309 A HA 0.543 4.864 4.320 0.000 0.000 0.236 309 A C 0.666 178.268 177.584 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 2.117 nan 8.150 nan 0.000 0.501 310 A N 0.647 123.483 122.820 0.027 0.000 2.587 310 A HA 0.722 5.042 4.320 0.000 0.000 0.293 310 A C 0.722 178.316 177.584 0.017 0.000 1.087 310 A CA 0.067 52.116 52.037 0.020 0.000 0.692 310 A CB 0.540 19.551 19.000 0.019 0.000 1.291 310 A HN 2.058 nan 8.150 nan 0.000 0.407 311 A N 0.460 123.287 122.820 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 1.674 53.718 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 2.213 nan 8.150 nan 0.000 0.444 312 A N -0.654 122.172 122.820 0.010 0.000 2.320 312 A HA 0.596 4.916 4.320 0.000 0.000 0.287 312 A C 1.380 178.970 177.584 0.011 0.000 1.181 312 A CA 0.250 52.292 52.037 0.008 0.000 0.831 312 A CB 0.336 19.339 19.000 0.005 0.000 1.102 312 A HN 1.064 nan 8.150 nan 0.000 0.513 313 A N 2.866 125.693 122.820 0.011 0.000 1.940 313 A HA -0.153 4.167 4.320 0.000 0.000 0.219 313 A C 1.911 179.503 177.584 0.013 0.000 1.176 313 A CA 1.884 53.930 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 -0.935 119.468 120.400 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 0.989 57.273 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 0.490 nan 8.250 nan 0.000 0.458 315 G N 0.474 109.277 108.800 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 -0.114 44.991 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 0.590 4.910 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 0.245 52.319 52.037 0.060 0.000 0.797 316 A CB 0.064 19.098 19.000 0.058 0.000 1.081 316 A HN 0.447 nan 8.150 nan 0.000 0.510 317 Q N 0.716 120.586 119.800 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 1.920 30.721 28.738 0.106 0.000 1.492 317 Q HN 0.857 nan 8.270 nan 0.000 0.493 318 I N -2.476 118.232 120.570 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 60.721 61.300 0.156 0.000 1.033 318 I CB 2.269 40.327 38.000 0.096 0.000 1.233 318 I HN 0.601 nan 8.210 nan 0.000 0.462 319 E N 2.829 123.103 120.200 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 -0.653 55.797 56.400 0.083 0.000 0.801 319 E CB 1.263 30.987 29.700 0.040 0.000 1.270 319 E HN 0.712 nan 8.360 nan 0.000 0.414 320 N N 3.033 121.773 118.700 0.068 0.000 2.456 320 N HA 0.293 5.033 4.740 0.000 0.000 0.288 320 N C -0.168 175.279 175.510 -0.105 0.000 1.059 320 N CA -0.372 52.679 53.050 0.002 0.000 0.946 320 N CB 1.429 39.934 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 0.102 176.638 176.600 -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 1.896 124.705 122.820 -0.020 0.000 2.426 322 A HA 0.353 4.673 4.320 0.000 0.000 0.247 322 A C 0.461 178.095 177.584 0.082 0.000 1.389 322 A CA 0.429 52.483 52.037 0.030 0.000 1.129 322 A CB -0.509 18.497 19.000 0.010 0.000 0.928 322 A HN 0.291 nan 8.150 nan 0.000 0.557 323 G N -2.362 106.522 108.800 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 -1.113 173.895 174.900 0.179 0.000 1.425 323 G CA 0.111 45.304 45.100 0.156 0.000 0.787 323 G HN 1.058 nan 8.290 nan 0.000 0.484 324 A N -1.056 121.849 122.820 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 0.452 52.557 52.037 0.112 0.000 0.723 324 A CB 1.306 20.356 19.000 0.084 0.000 1.313 324 A HN 2.188 nan 8.150 nan 0.000 0.411 325 A N 0.094 122.966 122.820 0.087 0.000 2.216 325 A HA 0.289 4.609 4.320 0.000 0.000 0.214 325 A C 1.902 179.523 177.584 0.062 0.000 1.160 325 A CA 1.905 53.987 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 1.892 nan 8.150 nan 0.000 0.472 326 A N -0.207 122.654 122.820 0.069 0.000 2.178 326 A HA 0.398 4.718 4.320 0.000 0.000 0.218 326 A C 1.522 179.148 177.584 0.070 0.000 1.157 326 A CA 0.920 52.996 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 0.219 123.085 122.820 0.077 0.000 2.409 327 A HA 0.314 4.634 4.320 0.000 0.000 0.246 327 A C 0.461 178.095 177.584 0.083 0.000 1.099 327 A CA -0.101 51.988 52.037 0.086 0.000 0.789 327 A CB -0.052 19.012 19.000 0.107 0.000 1.053 327 A HN 0.362 nan 8.150 nan 0.000 0.503 328 N N 0.588 119.353 118.700 0.107 0.000 2.462 328 N HA 0.290 5.030 4.740 0.000 0.000 0.242 328 N C -2.091 173.495 175.510 0.126 0.000 1.010 328 N CA -2.166 50.973 53.050 0.148 0.000 0.939 328 N CB 1.120 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 0.784 178.095 177.300 0.020 0.000 1.163 329 P CA 1.575 64.587 63.100 -0.145 0.000 0.889 329 P CB 0.007 31.388 31.700 -0.532 0.000 0.790 330 Y N -1.021 119.419 120.300 0.232 0.000 2.181 330 Y HA -0.142 4.409 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 0.576 58.790 58.100 0.189 0.000 1.164 330 Y CB -0.868 37.699 38.460 0.177 0.000 0.982 330 Y HN -0.136 nan 8.280 nan 0.000 0.515 331 L N -1.368 120.031 121.223 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 0.314 55.271 54.840 0.196 0.000 0.779 331 L CB -0.606 41.550 42.059 0.162 0.000 0.922 331 L HN 0.104 nan 8.230 nan 0.000 0.443 332 V N 0.173 120.193 119.914 0.176 0.000 2.295 332 V HA -0.276 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 1.407 63.821 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 -0.126 121.283 121.223 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 2.279 57.376 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 0.436 nan 8.230 nan 0.000 0.433 334 A N -0.114 122.831 122.820 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 1.653 53.768 52.037 0.130 0.000 0.613 334 A CB -0.613 18.456 19.000 0.115 0.000 0.829 334 A HN 0.387 nan 8.150 nan 0.000 0.442 335 A N -1.635 121.213 122.820 0.048 0.000 1.898 335 A HA -0.091 4.230 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 2.346 54.382 52.037 -0.002 0.000 0.620 335 A CB -1.276 17.736 19.000 0.020 0.000 0.819 335 A HN 0.451 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 -0.088 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 1.689 63.631 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 1.460 121.270 119.914 -0.173 0.000 2.379 337 V HA -0.004 4.116 4.120 0.000 0.000 0.245 337 V C 2.953 178.925 176.094 -0.202 0.000 1.044 337 V CA 1.565 63.831 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 0.557 nan 8.190 nan 0.000 0.453 338 A N 0.138 122.878 122.820 -0.133 0.000 1.940 338 A HA -0.174 4.146 4.320 0.000 0.000 0.219 338 A C 2.408 179.865 177.584 -0.213 0.000 1.176 338 A CA 2.201 54.152 52.037 -0.144 0.000 0.631 338 A CB -0.705 18.249 19.000 -0.078 0.000 0.814 338 A HN 0.570 nan 8.150 nan 0.000 0.446 339 A N -0.523 122.160 122.820 -0.227 0.000 1.877 339 A HA 0.137 4.457 4.320 0.000 0.000 0.216 339 A C 2.449 179.793 177.584 -0.400 0.000 1.186 339 A CA 1.925 53.815 52.037 -0.246 0.000 0.620 339 A CB -1.426 17.461 19.000 -0.188 0.000 0.822 339 A HN 0.743 nan 8.150 nan 0.000 0.443 340 G N -0.310 108.102 108.800 -0.648 0.000 2.418 340 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 340 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 340 G C 1.494 175.554 174.900 -1.399 0.000 1.158 340 G CA 0.931 45.232 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 -0.934 0.000 2.261 341 L HA -0.047 4.293 4.340 0.000 0.000 0.216 341 L C 2.171 178.861 176.870 -0.300 0.000 1.114 341 L CA 1.436 55.993 54.840 -0.472 0.000 0.777 341 L CB -0.060 41.848 42.059 -0.251 0.000 0.910 341 L HN 0.258 nan 8.230 nan 0.000 0.440 342 D N -1.402 118.819 120.400 -0.298 0.000 2.454 342 D HA 0.029 4.669 4.640 0.000 0.000 0.219 342 D C 2.087 178.280 176.300 -0.179 0.000 1.081 342 D CA 0.647 54.535 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 1.623 110.279 108.800 -0.240 0.000 2.469 343 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 343 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 343 G C 1.605 176.426 174.900 -0.133 0.000 1.136 343 G CA 1.129 46.117 45.100 -0.187 0.000 0.759 343 G HN 0.523 nan 8.290 nan 0.000 0.562 344 I N -2.611 117.870 120.570 -0.150 0.000 3.176 344 I HA 0.075 4.245 4.170 0.000 0.000 0.275 344 I C 2.018 178.118 176.117 -0.029 0.000 1.298 344 I CA 0.973 62.249 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 0.372 29.082 28.738 -0.046 0.000 1.105 345 Q HN 0.667 nan 8.270 nan 0.000 0.558 346 S N 0.804 116.475 115.700 -0.049 0.000 2.481 346 S HA 0.063 4.533 4.470 0.000 0.000 0.231 346 S C 1.452 176.033 174.600 -0.032 0.000 0.996 346 S CA 0.494 58.669 58.200 -0.041 0.000 0.942 346 S CB -0.131 63.039 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 -0.032 0.000 2.799 347 A HA -0.021 4.299 4.320 0.000 0.000 0.287 347 A C 0.959 178.527 177.584 -0.027 0.000 1.484 347 A CA 0.803 52.826 52.037 -0.023 0.000 0.813 347 A CB -2.465 16.529 19.000 -0.011 0.000 1.009 347 A HN 1.378 nan 8.150 nan 0.000 0.545 348 G N -1.746 107.030 108.800 -0.039 0.000 2.716 348 G HA2 0.625 4.585 3.960 0.000 0.000 0.251 348 G HA3 0.625 4.585 3.960 0.000 0.000 0.251 348 G C 0.194 175.067 174.900 -0.046 0.000 1.224 348 G CA 0.341 45.417 45.100 -0.039 0.000 0.891 348 G HN 2.113 nan 8.290 nan 0.000 0.561 349 A N -0.990 121.806 122.820 -0.039 0.000 2.435 349 A HA 0.723 5.043 4.320 0.000 0.000 0.304 349 A C 0.739 178.299 177.584 -0.040 0.000 1.064 349 A CA 0.096 52.106 52.037 -0.045 0.000 0.727 349 A CB 1.709 20.702 19.000 -0.012 0.000 1.284 349 A HN 1.717 nan 8.150 nan 0.000 0.415 350 A N 1.123 123.891 122.820 -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 0.220 0.000 1.201 350 A CA 1.463 53.457 52.037 -0.071 0.000 0.824 350 A CB -1.499 17.182 19.000 -0.531 0.000 0.838 350 A HN 2.879 nan 8.150 nan 0.000 0.485 351 A N -1.833 121.100 122.820 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 0.409 52.578 52.037 0.221 0.000 0.721 351 A CB -1.621 17.466 19.000 0.145 0.000 1.059 351 A HN 2.041 nan 8.150 nan 0.000 0.382 352 G N -1.060 107.853 108.800 0.188 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 0.520 175.285 174.900 -0.225 0.000 1.247 352 G CA 0.796 45.937 45.100 0.068 0.000 0.840 352 G HN 2.336 nan 8.290 nan 0.000 0.578 353 A N 0.781 123.215 122.820 -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 0.360 51.645 52.037 -1.253 0.000 0.773 353 A CB 0.168 18.398 19.000 -1.283 0.000 1.010 353 A HN 1.851 nan 8.150 nan 0.000 0.493 354 A N 1.521 124.013 122.820 -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 -0.050 18.822 19.000 -0.212 0.000 1.080 354 A HN 2.120 nan 8.150 nan 0.000 0.509 355 A N 1.929 124.650 122.820 -0.165 0.000 2.704 355 A HA 0.631 4.951 4.320 0.000 0.000 0.260 355 A C 0.991 178.525 177.584 -0.083 0.000 1.144 355 A CA 0.820 52.785 52.037 -0.120 0.000 0.985 355 A CB -0.544 18.382 19.000 -0.122 0.000 1.256 355 A HN 1.545 nan 8.150 nan 0.000 0.598 356 A N 0.044 122.817 122.820 -0.078 0.000 2.710 356 A HA 0.530 4.850 4.320 0.000 0.000 0.253 356 A C 0.291 177.847 177.584 -0.046 0.000 1.658 356 A CA 0.180 52.183 52.037 -0.056 0.000 0.851 356 A CB -0.319 18.649 19.000 -0.053 0.000 1.658 356 A HN 0.279 nan 8.150 nan 0.000 0.585 357 D N -1.493 118.885 120.400 -0.036 0.000 2.364 357 D HA 0.287 4.928 4.640 0.000 0.000 0.236 357 D C 1.302 177.584 176.300 -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 0.544 nan 8.370 nan 0.000 0.449 358 A N 1.671 124.477 122.820 -0.023 0.000 2.076 358 A HA 0.266 4.586 4.320 0.000 0.000 0.220 358 A C 0.841 178.413 177.584 -0.020 0.000 1.160 358 A CA 1.722 53.747 52.037 -0.021 0.000 0.653 358 A CB -0.380 18.612 19.000 -0.013 0.000 0.801 358 A HN 0.647 nan 8.150 nan 0.000 0.455 359 A N -2.578 120.231 122.820 -0.019 0.000 2.520 359 A HA 0.821 5.141 4.320 0.000 0.000 0.298 359 A C -0.129 177.444 177.584 -0.017 0.000 1.051 359 A CA 0.144 52.172 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 2.203 nan 8.150 nan 0.000 0.402 360 A N 0.181 122.991 122.820 -0.016 0.000 2.438 360 A HA 0.566 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 0.259 52.287 52.037 -0.016 0.000 0.057 360 A CB -1.783 17.207 19.000 -0.016 0.000 3.956 360 A HN 2.967 nan 8.150 nan 0.000 0.547 361 A N -1.745 121.063 122.820 -0.020 0.000 1.978 361 A HA 0.275 4.595 4.320 0.000 0.000 0.260 361 A C 1.690 179.252 177.584 -0.035 0.000 1.340 361 A CA 1.773 53.794 52.037 -0.027 0.000 0.740 361 A CB -1.797 17.177 19.000 -0.043 0.000 1.189 361 A HN 2.693 nan 8.150 nan 0.000 0.299 362 A N 2.949 125.772 122.820 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 1.140 53.193 52.037 0.027 0.000 0.608 362 A CB -1.044 17.994 19.000 0.065 0.000 0.839 362 A HN 0.671 nan 8.150 nan 0.000 0.443 363 P HA 0.021 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 1.424 64.531 63.100 0.011 0.000 0.805 363 P CB -0.165 31.541 31.700 0.009 0.000 0.759 364 S N 3.023 118.728 115.700 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 -0.034 120.174 120.200 0.014 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 0.005 0.000 1.646 365 E HN 1.665 nan 8.360 nan 0.000 0.353 366 I N 0.384 120.958 120.570 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 -1.787 59.515 61.300 0.004 0.000 1.036 366 I CB 1.870 39.873 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 1.929 33.630 31.700 0.002 0.000 1.234 368 G N 1.237 110.039 108.800 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 0.023 174.926 174.900 0.004 0.000 1.238 368 G CA -0.257 44.845 45.100 0.004 0.000 0.993 368 G HN 0.343 nan 8.290 nan 0.000 0.542 369 K N -0.372 120.030 120.400 0.004 0.000 2.469 369 K HA 0.351 4.671 4.320 0.000 0.000 0.254 369 K C 0.544 177.147 176.600 0.004 0.000 0.939 369 K CA -1.097 55.193 56.287 0.004 0.000 0.812 369 K CB 1.801 34.303 32.500 0.004 0.000 1.301 369 K HN -0.197 nan 8.250 nan 0.000 0.433 370 M N 0.853 120.456 119.600 0.005 0.000 2.159 370 M HA -0.133 4.347 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 1.702 57.005 55.300 0.005 0.000 1.110 370 M CB -0.739 31.865 32.600 0.006 0.000 1.374 370 M HN 0.799 nan 8.290 nan 0.000 0.411 371 E N 0.460 120.663 120.200 0.004 0.000 2.110 371 E HA -0.211 4.139 4.350 0.000 0.000 0.193 371 E C 1.389 177.991 176.600 0.002 0.000 0.988 371 E CA 1.281 57.683 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 0.449 nan 8.360 nan 0.000 0.458 372 D N -0.259 120.142 120.400 0.002 0.000 2.194 372 D HA -0.075 4.565 4.640 0.000 0.000 0.204 372 D C 1.821 178.122 176.300 0.001 0.000 0.964 372 D CA 0.946 54.947 54.000 0.001 0.000 0.846 372 D CB 0.035 40.836 40.800 0.001 0.000 0.962 372 D HN 0.263 nan 8.370 nan 0.000 0.490 373 A N 1.134 123.955 122.820 0.002 0.000 1.902 373 A HA -0.125 4.195 4.320 0.000 0.000 0.217 373 A C 2.358 179.943 177.584 0.001 0.000 1.181 373 A CA 0.865 52.903 52.037 0.001 0.000 0.623 373 A CB -0.713 18.289 19.000 0.003 0.000 0.818 373 A HN 0.166 nan 8.150 nan 0.000 0.443 374 L N -0.932 120.292 121.223 0.002 0.000 2.093 374 L HA -0.152 4.188 4.340 0.000 0.000 0.208 374 L C 3.089 179.959 176.870 -0.000 0.000 1.085 374 L CA 0.893 55.734 54.840 0.001 0.000 0.755 374 L CB -0.544 41.517 42.059 0.003 0.000 0.904 374 L HN 0.438 nan 8.230 nan 0.000 0.435 375 A N 0.230 123.049 122.820 -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 1.798 53.834 52.037 -0.002 0.000 0.623 375 A CB -0.711 18.288 19.000 -0.001 0.000 0.818 375 A HN 0.395 nan 8.150 nan 0.000 0.443 376 A N -0.462 122.356 122.820 -0.004 0.000 1.883 376 A HA -0.096 4.224 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 1.762 53.795 52.037 -0.007 0.000 0.624 376 A CB -0.709 18.287 19.000 -0.007 0.000 0.822 376 A HN 0.785 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 -0.110 4.230 4.340 0.000 0.000 0.220 377 L C 1.401 178.267 176.870 -0.007 0.000 1.130 377 L CA 2.020 56.856 54.840 -0.007 0.000 0.791 377 L CB -0.357 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 -2.090 118.107 120.200 -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 56.411 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 -0.081 119.713 119.800 -0.009 0.000 2.384 379 Q HA 0.054 4.394 4.340 0.000 0.000 0.264 379 Q C -0.292 175.699 176.000 -0.015 0.000 0.825 379 Q CA 0.243 56.039 55.803 -0.011 0.000 0.984 379 Q CB 1.186 29.918 28.738 -0.009 0.000 1.183 379 Q HN -0.073 nan 8.270 nan 0.000 0.537 380 D N -0.733 119.656 120.400 -0.018 0.000 2.411 380 D HA 0.399 5.039 4.640 0.000 0.000 0.239 380 D C -0.210 176.074 176.300 -0.027 0.000 1.307 380 D CA 0.402 54.387 54.000 -0.026 0.000 0.930 380 D CB 0.507 41.290 40.800 -0.030 0.000 1.395 380 D HN 0.204 nan 8.370 nan 0.000 0.536 381 A N 3.051 125.856 122.820 -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 1.667 53.691 52.037 -0.022 0.000 1.270 381 A CB -1.063 17.927 19.000 -0.016 0.000 1.063 381 A HN 0.489 nan 8.150 nan 0.000 0.879 382 E N -2.820 117.357 120.200 -0.039 0.000 2.583 382 E HA 0.149 4.499 4.350 0.000 0.000 0.204 382 E C 1.349 177.908 176.600 -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 29.128 29.700 -0.046 0.000 1.469 382 E HN 0.642 nan 8.360 nan 0.000 0.788 383 C N 1.409 120.662 119.300 -0.079 0.000 2.466 383 C HA 0.112 4.572 4.460 0.000 0.000 0.283 383 C C 0.717 175.656 174.990 -0.084 0.000 1.472 383 C CA 0.143 59.099 59.018 -0.102 0.000 1.765 383 C CB -0.981 26.697 27.740 -0.103 0.000 1.724 383 C HN 0.050 nan 8.230 nan 0.000 0.560 384 L N -0.053 121.135 121.223 -0.058 0.000 2.346 384 L HA 0.330 4.670 4.340 0.000 0.000 0.276 384 L C 0.594 177.446 176.870 -0.030 0.000 1.006 384 L CA -0.239 54.577 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 0.991 121.379 120.400 -0.021 0.000 3.012 385 K HA -0.229 4.091 4.320 0.000 0.000 0.259 385 K C 0.101 176.694 176.600 -0.012 0.000 0.989 385 K CA 0.713 56.995 56.287 -0.008 0.000 0.728 385 K CB -1.300 31.201 32.500 0.000 0.000 1.260 385 K HN 0.691 nan 8.250 nan 0.000 0.480 386 A N 1.109 123.915 122.820 -0.024 0.000 2.524 386 A HA 0.471 4.791 4.320 0.000 0.000 0.250 386 A C 1.266 178.839 177.584 -0.018 0.000 1.078 386 A CA 0.792 52.812 52.037 -0.028 0.000 0.761 386 A CB 0.005 18.977 19.000 -0.047 0.000 1.012 386 A HN 0.928 nan 8.150 nan 0.000 0.500 387 G N 1.112 109.904 108.800 -0.013 0.000 2.804 387 G HA2 0.143 4.103 3.960 0.000 0.000 0.230 387 G HA3 0.143 4.103 3.960 0.000 0.000 0.230 387 G C -0.024 174.878 174.900 0.003 0.000 1.386 387 G CA -0.453 44.643 45.100 -0.007 0.000 0.875 387 G HN 2.077 nan 8.290 nan 0.000 0.557 388 L N -2.657 118.571 121.223 0.008 0.000 0.591 388 L HA 0.020 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 0.947 55.801 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 2.331 nan 8.230 nan 0.000 0.093 389 G N -1.164 107.665 108.800 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 0.031 174.982 174.900 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 -2.049 118.215 120.200 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 57.828 56.400 0.088 0.000 1.616 390 E CB -1.491 28.242 29.700 0.055 0.000 1.908 390 E HN 0.915 nan 8.360 nan 0.000 0.413 391 A N 0.545 123.420 122.820 0.093 0.000 1.908 391 A HA -0.140 4.180 4.320 0.000 0.000 0.218 391 A C 1.739 179.392 177.584 0.114 0.000 1.181 391 A CA 1.783 53.871 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 0.601 120.547 119.950 -0.006 0.000 2.134 392 F HA -0.129 4.398 4.527 0.000 0.000 0.299 392 F C 1.948 177.735 175.800 -0.021 0.000 1.097 392 F CA 1.546 59.536 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 1.041 121.639 120.570 0.046 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 1.932 63.195 61.300 -0.061 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 2.249 178.474 176.300 -0.126 0.000 1.123 394 R CA 1.431 57.480 56.100 -0.084 0.000 0.975 394 R CB -0.744 29.531 30.300 -0.041 0.000 0.866 394 R HN 0.298 nan 8.270 nan 0.000 0.446 395 A N 1.685 124.429 122.820 -0.128 0.000 1.877 395 A HA -0.005 4.315 4.320 0.000 0.000 0.216 395 A C 2.544 180.000 177.584 -0.212 0.000 1.186 395 A CA 1.657 53.611 52.037 -0.139 0.000 0.620 395 A CB -0.756 18.182 19.000 -0.104 0.000 0.822 395 A HN 0.547 nan 8.150 nan 0.000 0.443 396 A N -0.765 121.860 122.820 -0.325 0.000 1.897 396 A HA 0.065 4.385 4.320 0.000 0.000 0.215 396 A C 2.203 179.644 177.584 -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 17.831 19.000 -0.497 0.000 0.821 396 A HN 0.376 nan 8.150 nan 0.000 0.443 397 V N 0.010 119.791 119.914 -0.221 0.000 2.427 397 V HA -0.227 3.893 4.120 0.000 0.000 0.248 397 V C 3.025 178.967 176.094 -0.255 0.000 1.051 397 V CA 1.729 63.915 62.300 -0.189 0.000 1.048 397 V CB -1.159 30.579 31.823 -0.143 0.000 0.666 397 V HN 0.606 nan 8.190 nan 0.000 0.456 398 A N 0.200 122.826 122.820 -0.323 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 -0.820 0.000 1.181 398 A CA 2.189 53.861 52.037 -0.609 0.000 0.627 398 A CB -0.796 17.899 19.000 -0.508 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 -1.028 17.933 19.000 -0.064 0.000 0.818 399 A HN 1.084 nan 8.150 nan 0.000 0.445 400 A N -0.352 122.379 122.820 -0.148 0.000 1.873 400 A HA -0.141 4.179 4.320 0.000 0.000 0.215 400 A C 2.117 179.640 177.584 -0.100 0.000 1.186 400 A CA 1.763 53.740 52.037 -0.099 0.000 0.616 400 A CB -0.440 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 1.856 58.053 56.287 -0.150 0.000 0.930 401 K CB -0.413 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 1.111 121.399 120.300 -0.020 0.000 2.181 402 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 402 Y C 2.314 178.204 175.900 -0.016 0.000 1.146 402 Y CA 0.754 58.844 58.100 -0.016 0.000 1.164 402 Y CB -0.061 38.389 38.460 -0.017 0.000 0.982 402 Y HN 0.186 nan 8.280 nan 0.000 0.515 403 E N 0.416 120.693 120.200 0.129 0.000 2.047 403 E HA -0.189 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 1.155 57.592 56.400 0.062 0.000 0.799 403 E CB -0.253 29.467 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 2.377 179.256 176.870 0.015 0.000 1.073 404 L CA 1.324 56.167 54.840 0.006 0.000 0.745 404 L CB -0.353 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 -0.181 120.040 120.200 0.036 0.000 2.150 405 E HA -0.179 4.171 4.350 0.000 0.000 0.193 405 E C 1.898 178.521 176.600 0.039 0.000 0.985 405 E CA 0.830 57.257 56.400 0.045 0.000 0.814 405 E CB -0.060 29.688 29.700 0.079 0.000 0.752 405 E HN 0.453 nan 8.360 nan 0.000 0.466 406 N N 1.080 119.806 118.700 0.044 0.000 2.142 406 N HA -0.146 4.594 4.740 0.000 0.000 0.186 406 N C 1.539 177.052 175.510 0.006 0.000 1.023 406 N CA 0.995 54.060 53.050 0.025 0.000 0.852 406 N CB -0.105 38.398 38.487 0.027 0.000 0.998 406 N HN 0.281 nan 8.380 nan 0.000 0.424 407 E N 0.752 120.953 120.200 0.001 0.000 2.072 407 E HA -0.113 4.237 4.350 0.000 0.000 0.191 407 E C 1.666 178.248 176.600 -0.029 0.000 0.985 407 E CA 0.784 57.175 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 0.036 120.222 120.200 -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 1.182 57.558 56.400 -0.039 0.000 0.801 408 E CB -0.062 29.625 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 0.047 nan 8.240 nan 0.000 0.466 410 D N 0.945 121.319 120.400 -0.044 0.000 2.117 410 D HA 0.049 4.690 4.640 0.000 0.000 0.198 410 D C 2.325 178.562 176.300 -0.105 0.000 0.982 410 D CA 1.226 55.193 54.000 -0.055 0.000 0.828 410 D CB -0.510 40.267 40.800 -0.038 0.000 0.967 410 D HN 0.485 nan 8.370 nan 0.000 0.464 411 A N 1.088 123.836 122.820 -0.120 0.000 1.877 411 A HA -0.206 4.114 4.320 0.000 0.000 0.216 411 A C 2.074 179.486 177.584 -0.286 0.000 1.186 411 A CA 1.484 53.422 52.037 -0.164 0.000 0.620 411 A CB -0.552 18.372 19.000 -0.126 0.000 0.822 411 A HN 0.190 nan 8.150 nan 0.000 0.443 412 E N -0.718 119.273 120.200 -0.348 0.000 2.077 412 E HA -0.134 4.216 4.350 0.000 0.000 0.193 412 E C 2.157 178.191 176.600 -0.943 0.000 0.989 412 E CA 0.763 56.737 56.400 -0.710 0.000 0.800 412 E CB -0.398 28.958 29.700 -0.574 0.000 0.746 412 E HN 0.620 nan 8.360 nan 0.000 0.452 413 G N 1.697 110.265 108.800 -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 0.936 45.968 45.100 -0.114 0.000 0.768 413 G HN 0.136 nan 8.290 nan 0.000 0.560 414 N N 0.759 119.328 118.700 -0.218 0.000 2.106 414 N HA -0.052 4.688 4.740 0.000 0.000 0.188 414 N C 2.168 177.466 175.510 -0.354 0.000 1.029 414 N CA 1.050 53.973 53.050 -0.212 0.000 0.848 414 N CB -0.327 38.059 38.487 -0.169 0.000 1.007 414 N HN 0.371 nan 8.380 nan 0.000 0.423 415 K N 0.161 120.239 120.400 -0.536 0.000 2.063 415 K HA -0.058 4.262 4.320 0.000 0.000 0.208 415 K C 2.059 177.945 176.600 -1.189 0.000 1.048 415 K CA 1.034 56.805 56.287 -0.861 0.000 0.928 415 K CB -0.298 31.718 32.500 -0.808 0.000 0.713 415 K HN 0.189 nan 8.250 nan 0.000 0.442 416 F N 1.200 120.710 119.950 -0.732 0.000 2.095 416 F HA -0.226 4.301 4.527 0.001 0.000 0.298 416 F C 2.184 177.365 175.800 -1.032 0.000 1.104 416 F CA 0.581 58.083 58.000 -0.830 0.000 1.232 416 F CB -0.364 38.353 39.000 -0.472 0.000 0.987 416 F HN -0.059 nan 8.300 nan 0.000 0.475 417 L N 0.080 121.118 121.223 -0.307 0.000 2.042 417 L HA -0.231 4.109 4.340 0.000 0.000 0.210 417 L C 2.179 178.972 176.870 -0.127 0.000 1.076 417 L CA 1.493 56.284 54.840 -0.081 0.000 0.749 417 L CB -0.705 41.363 42.059 0.015 0.000 0.893 417 L HN 0.177 nan 8.230 nan 0.000 0.432 418 E N -0.933 119.114 120.200 -0.255 0.000 2.409 418 E HA -0.185 4.165 4.350 0.000 0.000 0.198 418 E C 1.787 178.350 176.600 -0.061 0.000 1.024 418 E CA 0.936 57.227 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 0.639 nan 8.360 nan 0.000 0.521 419 Y N -1.619 118.588 120.300 -0.156 0.000 2.503 419 Y HA 0.067 4.617 4.550 -0.000 0.000 0.277 419 Y C 1.681 177.581 175.900 -0.000 0.000 1.102 419 Y CA -0.284 57.745 58.100 -0.118 0.000 1.261 419 Y CB 0.210 38.565 38.460 -0.176 0.000 1.096 419 Y HN 0.016 nan 8.280 nan 0.000 0.546 420 F N 1.094 121.159 119.950 0.193 0.000 2.367 420 F HA -0.016 4.512 4.527 0.001 0.000 0.298 420 F C 1.446 177.293 175.800 0.080 0.000 1.094 420 F CA -0.301 57.768 58.000 0.116 0.000 1.409 420 F CB -0.013 39.039 39.000 0.087 0.000 1.064 420 F HN -0.070 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