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 1q0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 2.490 122.890 120.400 -0.001 0.000 2.274 2 K HA 0.562 4.880 4.320 -0.003 0.000 0.262 2 K C -0.521 176.181 176.600 0.169 0.000 0.961 2 K CA -0.534 55.819 56.287 0.109 0.000 0.833 2 K CB 2.211 34.838 32.500 0.211 0.000 1.102 2 K HN 0.473 nan 8.250 nan 0.000 0.436 3 Q N 2.930 122.804 119.800 0.124 0.000 2.256 3 Q HA 0.398 4.737 4.340 -0.003 0.000 0.257 3 Q C -0.749 175.310 176.000 0.098 0.000 0.936 3 Q CA -0.823 55.044 55.803 0.106 0.000 0.903 3 Q CB 1.682 30.462 28.738 0.071 0.000 1.263 3 Q HN 0.238 nan 8.270 nan 0.000 0.440 4 L N 1.648 122.919 121.223 0.080 0.000 2.346 4 L HA 0.502 4.841 4.340 -0.003 0.000 0.274 4 L C -0.138 176.746 176.870 0.023 0.000 1.007 4 L CA -0.357 54.507 54.840 0.041 0.000 0.818 4 L CB 2.197 44.258 42.059 0.004 0.000 1.284 4 L HN 0.602 nan 8.230 nan 0.000 0.424 5 T N 4.185 118.748 114.554 0.014 0.000 2.771 5 T HA 0.593 4.941 4.350 -0.003 0.000 0.281 5 T C 0.050 174.739 174.700 -0.018 0.000 0.982 5 T CA -0.209 61.897 62.100 0.009 0.000 0.978 5 T CB 1.026 69.906 68.868 0.020 0.000 0.930 5 T HN 0.270 nan 8.240 nan 0.000 0.447 6 I N 4.562 125.114 120.570 -0.030 0.000 2.328 6 I HA 0.332 4.500 4.170 -0.003 0.000 0.287 6 I C -0.310 175.788 176.117 -0.033 0.000 1.012 6 I CA -0.665 60.606 61.300 -0.049 0.000 1.195 6 I CB 1.056 39.006 38.000 -0.082 0.000 1.350 6 I HN 0.350 nan 8.210 nan 0.000 0.464 7 L N 6.558 127.763 121.223 -0.031 0.000 2.278 7 L HA 0.467 4.805 4.340 -0.003 0.000 0.287 7 L C 0.989 177.841 176.870 -0.030 0.000 1.072 7 L CA -0.274 54.552 54.840 -0.024 0.000 0.819 7 L CB 0.687 42.734 42.059 -0.020 0.000 1.176 7 L HN 0.955 nan 8.230 nan 0.000 0.435 8 G N 1.887 110.673 108.800 -0.024 0.000 2.370 8 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.268 8 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.268 8 G C 0.794 175.676 174.900 -0.030 0.000 1.122 8 G CA 0.320 45.405 45.100 -0.025 0.000 0.963 8 G HN 0.800 nan 8.290 nan 0.000 0.500 9 S N -1.136 114.548 115.700 -0.027 0.000 2.406 9 S HA -0.088 4.380 4.470 -0.003 0.000 0.228 9 S C 2.329 176.915 174.600 -0.024 0.000 1.020 9 S CA 2.071 60.248 58.200 -0.038 0.000 0.965 9 S CB -0.372 62.806 63.200 -0.037 0.000 0.798 9 S HN 1.499 nan 8.310 nan 0.000 0.488 10 T N -1.450 113.099 114.554 -0.008 0.000 3.100 10 T HA 0.395 4.743 4.350 -0.003 0.000 0.253 10 T C 1.071 175.772 174.700 0.002 0.000 1.118 10 T CA 0.234 62.336 62.100 0.004 0.000 1.058 10 T CB -0.337 68.537 68.868 0.010 0.000 0.953 10 T HN 0.464 nan 8.240 nan 0.000 0.515 11 G N 0.564 109.360 108.800 -0.008 0.000 2.510 11 G HA2 0.384 4.342 3.960 -0.003 0.000 0.280 11 G HA3 0.384 4.342 3.960 -0.003 0.000 0.280 11 G C 1.014 175.909 174.900 -0.009 0.000 1.386 11 G CA 0.020 45.115 45.100 -0.008 0.000 1.047 11 G HN 0.157 nan 8.290 nan 0.000 0.527 12 S N -1.304 114.390 115.700 -0.010 0.000 2.348 12 S HA -0.132 4.337 4.470 -0.003 0.000 0.221 12 S C 2.354 176.944 174.600 -0.016 0.000 1.033 12 S CA 1.087 59.283 58.200 -0.006 0.000 1.010 12 S CB -0.344 62.851 63.200 -0.007 0.000 0.891 12 S HN 0.345 nan 8.310 nan 0.000 0.442 13 I N 1.759 122.308 120.570 -0.035 0.000 2.202 13 I HA -0.048 4.121 4.170 -0.003 0.000 0.242 13 I C 2.782 178.869 176.117 -0.050 0.000 1.091 13 I CA 1.469 62.740 61.300 -0.048 0.000 1.368 13 I CB -2.139 35.819 38.000 -0.069 0.000 1.058 13 I HN 0.465 nan 8.210 nan 0.000 0.410 14 G N 0.227 108.998 108.800 -0.049 0.000 2.440 14 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 14 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 14 G C 1.838 176.700 174.900 -0.062 0.000 1.154 14 G CA 1.102 46.166 45.100 -0.061 0.000 0.767 14 G HN 0.401 nan 8.290 nan 0.000 0.552 15 C N 0.445 119.727 119.300 -0.029 0.000 2.440 15 C HA 0.047 4.505 4.460 -0.003 0.000 0.278 15 C C 3.398 178.388 174.990 -0.001 0.000 1.295 15 C CA 1.171 60.185 59.018 -0.006 0.000 1.738 15 C CB -0.786 26.965 27.740 0.019 0.000 1.987 15 C HN 0.411 nan 8.230 nan 0.000 0.492 16 S N 0.395 116.093 115.700 -0.003 0.000 2.383 16 S HA -0.154 4.315 4.470 -0.003 0.000 0.227 16 S C 1.911 176.499 174.600 -0.019 0.000 1.026 16 S CA 1.888 60.094 58.200 0.009 0.000 0.981 16 S CB -0.465 62.742 63.200 0.011 0.000 0.818 16 S HN 0.709 nan 8.310 nan 0.000 0.472 17 T N 2.728 117.243 114.554 -0.065 0.000 2.746 17 T HA 0.030 4.379 4.350 -0.003 0.000 0.267 17 T C 1.685 176.292 174.700 -0.154 0.000 1.039 17 T CA 0.941 62.969 62.100 -0.118 0.000 1.142 17 T CB -0.355 68.430 68.868 -0.138 0.000 0.866 17 T HN 0.265 nan 8.240 nan 0.000 0.444 18 L N 0.717 121.834 121.223 -0.176 0.000 2.201 18 L HA -0.054 4.285 4.340 -0.003 0.000 0.212 18 L C 2.424 179.270 176.870 -0.040 0.000 1.105 18 L CA 0.940 55.598 54.840 -0.304 0.000 0.775 18 L CB -0.374 41.433 42.059 -0.419 0.000 0.913 18 L HN 0.197 nan 8.230 nan 0.000 0.440 19 D N -0.354 120.078 120.400 0.053 0.000 2.183 19 D HA -0.123 4.516 4.640 -0.003 0.000 0.203 19 D C 2.131 178.566 176.300 0.225 0.000 0.969 19 D CA 0.765 54.859 54.000 0.158 0.000 0.842 19 D CB 0.283 41.179 40.800 0.161 0.000 0.957 19 D HN 0.010 nan 8.370 nan 0.000 0.484 20 V N -0.145 119.841 119.914 0.119 0.000 2.427 20 V HA -0.183 3.936 4.120 -0.003 0.000 0.248 20 V C 2.604 178.780 176.094 0.137 0.000 1.051 20 V CA 1.079 63.446 62.300 0.111 0.000 1.048 20 V CB -0.326 31.470 31.823 -0.045 0.000 0.666 20 V HN 0.117 nan 8.190 nan 0.000 0.456 21 V N -0.023 119.920 119.914 0.049 0.000 2.343 21 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 21 V C 2.569 178.841 176.094 0.297 0.000 1.051 21 V CA 2.336 64.728 62.300 0.153 0.000 1.036 21 V CB -0.786 31.024 31.823 -0.021 0.000 0.654 21 V HN 0.479 nan 8.190 nan 0.000 0.451 22 R N -0.888 119.795 120.500 0.305 0.000 2.105 22 R HA -0.189 4.149 4.340 -0.003 0.000 0.239 22 R C 2.329 178.683 176.300 0.090 0.000 1.135 22 R CA 1.656 57.895 56.100 0.231 0.000 0.967 22 R CB -0.264 30.131 30.300 0.158 0.000 0.861 22 R HN 0.590 nan 8.270 nan 0.000 0.442 23 H N -0.691 118.481 119.070 0.171 0.000 2.529 23 H HA 0.098 4.652 4.556 -0.003 0.000 0.277 23 H C 0.068 175.506 175.328 0.183 0.000 0.999 23 H CA 0.719 56.856 56.048 0.149 0.000 1.256 23 H CB 0.380 30.220 29.762 0.131 0.000 1.402 23 H HN 0.218 nan 8.280 nan 0.000 0.566 24 N N 0.830 119.742 118.700 0.353 0.000 2.703 24 N HA 0.083 4.821 4.740 -0.003 0.000 0.283 24 N C -2.196 173.486 175.510 0.286 0.000 1.851 24 N CA -0.931 52.343 53.050 0.373 0.000 0.826 24 N CB 1.521 40.370 38.487 0.603 0.000 1.239 24 N HN 0.232 nan 8.380 nan 0.000 0.495 25 P HA -0.078 nan 4.420 nan 0.000 0.226 25 P C 0.985 178.294 177.300 0.015 0.000 1.153 25 P CA 0.968 64.139 63.100 0.118 0.000 0.777 25 P CB 0.642 32.389 31.700 0.079 0.000 0.794 26 E N -1.385 118.750 120.200 -0.107 0.000 2.435 26 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 26 E C 1.532 177.917 176.600 -0.360 0.000 1.029 26 E CA 0.470 56.722 56.400 -0.246 0.000 0.865 26 E CB 0.018 29.513 29.700 -0.341 0.000 0.833 26 E HN 0.304 nan 8.360 nan 0.000 0.510 27 H N -1.638 117.318 119.070 -0.190 0.000 2.604 27 H HA 0.174 4.728 4.556 -0.003 0.000 0.273 27 H C -0.351 174.504 175.328 -0.789 0.000 0.971 27 H CA 0.474 56.189 56.048 -0.554 0.000 1.249 27 H CB 0.585 29.852 29.762 -0.825 0.000 1.449 27 H HN -0.006 nan 8.280 nan 0.000 0.512 28 F N 0.249 120.290 119.950 0.151 0.000 2.578 28 F HA 0.505 5.031 4.527 -0.002 0.000 0.311 28 F C 0.139 175.988 175.800 0.081 0.000 1.094 28 F CA -0.941 57.120 58.000 0.101 0.000 0.923 28 F CB 2.359 41.414 39.000 0.091 0.000 1.230 28 F HN -0.277 nan 8.300 nan 0.000 0.450 29 R N 1.429 122.074 120.500 0.243 0.000 2.673 29 R HA 0.809 5.147 4.340 -0.003 0.000 0.281 29 R C -2.074 174.300 176.300 0.123 0.000 0.991 29 R CA -0.727 55.470 56.100 0.163 0.000 0.896 29 R CB 2.251 32.615 30.300 0.106 0.000 1.201 29 R HN 0.558 nan 8.270 nan 0.000 0.457 30 V N 4.777 124.749 119.914 0.097 0.000 2.407 30 V HA 0.151 4.270 4.120 -0.003 0.000 0.278 30 V C 0.968 177.092 176.094 0.049 0.000 1.037 30 V CA -0.309 62.016 62.300 0.042 0.000 0.900 30 V CB 1.495 33.308 31.823 -0.016 0.000 0.983 30 V HN 0.719 nan 8.190 nan 0.000 0.459 31 V N 3.598 123.537 119.914 0.041 0.000 2.575 31 V HA 0.346 4.464 4.120 -0.003 0.000 0.242 31 V C 0.851 176.975 176.094 0.051 0.000 1.045 31 V CA 1.390 63.711 62.300 0.034 0.000 1.065 31 V CB 0.289 32.143 31.823 0.052 0.000 0.717 31 V HN 0.913 nan 8.190 nan 0.000 0.467 32 A N -0.077 122.786 122.820 0.071 0.000 2.486 32 A HA 0.778 5.097 4.320 -0.003 0.000 0.300 32 A C -1.359 176.258 177.584 0.055 0.000 1.048 32 A CA -0.403 51.696 52.037 0.104 0.000 0.696 32 A CB 1.435 20.533 19.000 0.163 0.000 1.278 32 A HN 0.204 nan 8.150 nan 0.000 0.405 33 L N 1.956 123.214 121.223 0.058 0.000 2.341 33 L HA 0.713 5.052 4.340 -0.003 0.000 0.278 33 L C -0.890 175.999 176.870 0.032 0.000 1.005 33 L CA -1.014 53.842 54.840 0.027 0.000 0.818 33 L CB 1.957 44.031 42.059 0.025 0.000 1.259 33 L HN 0.443 nan 8.230 nan 0.000 0.418 34 V N 2.081 122.003 119.914 0.012 0.000 2.540 34 V HA 0.920 5.038 4.120 -0.003 0.000 0.302 34 V C -0.057 176.038 176.094 0.001 0.000 1.035 34 V CA -0.281 62.024 62.300 0.009 0.000 0.873 34 V CB 1.560 33.384 31.823 0.001 0.000 0.992 34 V HN 0.969 nan 8.190 nan 0.000 0.428 35 A N 3.085 125.908 122.820 0.004 0.000 2.534 35 A HA 0.952 5.271 4.320 -0.003 0.000 0.300 35 A C 0.612 178.198 177.584 0.002 0.000 1.223 35 A CA 0.163 52.201 52.037 0.002 0.000 0.666 35 A CB 0.936 19.940 19.000 0.006 0.000 1.316 35 A HN 0.914 nan 8.150 nan 0.000 0.468 36 G N -0.577 108.224 108.800 0.002 0.000 2.651 36 G HA2 0.333 4.291 3.960 -0.003 0.000 0.226 36 G HA3 0.333 4.291 3.960 -0.003 0.000 0.226 36 G C 0.816 175.719 174.900 0.005 0.000 1.542 36 G CA 0.875 45.977 45.100 0.002 0.000 0.868 36 G HN 1.029 nan 8.290 nan 0.000 0.588 37 K N -0.650 119.754 120.400 0.006 0.000 2.554 37 K HA 0.198 4.516 4.320 -0.003 0.000 0.211 37 K C 0.113 176.718 176.600 0.009 0.000 1.226 37 K CA -0.402 55.890 56.287 0.007 0.000 1.025 37 K CB 0.249 32.752 32.500 0.005 0.000 1.021 37 K HN 0.108 nan 8.250 nan 0.000 0.600 38 N N 2.398 121.104 118.700 0.010 0.000 2.671 38 N HA 0.048 4.786 4.740 -0.003 0.000 0.274 38 N C 0.765 176.284 175.510 0.016 0.000 1.188 38 N CA -0.025 53.032 53.050 0.012 0.000 1.065 38 N CB 0.728 39.222 38.487 0.012 0.000 1.415 38 N HN 0.028 nan 8.380 nan 0.000 0.511 39 V N 2.199 122.122 119.914 0.015 0.000 2.343 39 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 39 V C 2.099 178.205 176.094 0.020 0.000 1.051 39 V CA 1.841 64.151 62.300 0.017 0.000 1.036 39 V CB -0.740 31.092 31.823 0.015 0.000 0.654 39 V HN 0.561 nan 8.190 nan 0.000 0.451 40 T N -0.343 114.221 114.554 0.018 0.000 2.684 40 T HA -0.264 4.085 4.350 -0.003 0.000 0.267 40 T C 2.102 176.817 174.700 0.024 0.000 1.036 40 T CA 2.021 64.132 62.100 0.018 0.000 1.148 40 T CB -0.245 68.632 68.868 0.015 0.000 0.863 40 T HN 0.297 nan 8.240 nan 0.000 0.436 41 R N 0.465 120.980 120.500 0.026 0.000 2.075 41 R HA 0.055 4.394 4.340 -0.003 0.000 0.232 41 R C 2.320 178.646 176.300 0.043 0.000 1.126 41 R CA 1.252 57.373 56.100 0.034 0.000 0.963 41 R CB -0.517 29.801 30.300 0.030 0.000 0.858 41 R HN 0.249 nan 8.270 nan 0.000 0.435 42 M N -0.359 119.263 119.600 0.038 0.000 2.117 42 M HA -0.096 4.382 4.480 -0.003 0.000 0.262 42 M C 1.715 178.045 176.300 0.051 0.000 1.065 42 M CA 1.540 56.867 55.300 0.044 0.000 1.114 42 M CB -0.239 32.382 32.600 0.035 0.000 1.361 42 M HN 0.053 nan 8.290 nan 0.000 0.408 43 V N 0.461 120.399 119.914 0.039 0.000 2.255 43 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 43 V C 2.411 178.528 176.094 0.039 0.000 1.051 43 V CA 2.431 64.752 62.300 0.035 0.000 1.018 43 V CB -1.063 30.774 31.823 0.024 0.000 0.641 43 V HN 0.646 nan 8.190 nan 0.000 0.445 44 E N -0.201 120.022 120.200 0.039 0.000 2.097 44 E HA -0.316 4.032 4.350 -0.003 0.000 0.196 44 E C 2.235 178.876 176.600 0.070 0.000 1.000 44 E CA 1.948 58.371 56.400 0.039 0.000 0.804 44 E CB -0.123 29.600 29.700 0.039 0.000 0.740 44 E HN 0.713 nan 8.360 nan 0.000 0.454 45 Q N -0.478 119.395 119.800 0.120 0.000 2.119 45 Q HA -0.118 4.220 4.340 -0.003 0.000 0.201 45 Q C 2.448 178.592 176.000 0.241 0.000 0.972 45 Q CA 1.450 57.399 55.803 0.243 0.000 0.847 45 Q CB -0.017 28.838 28.738 0.194 0.000 0.903 45 Q HN 0.413 nan 8.270 nan 0.000 0.433 46 C N 0.331 119.709 119.300 0.130 0.000 2.440 46 C HA -0.063 4.395 4.460 -0.003 0.000 0.278 46 C C 2.477 177.504 174.990 0.060 0.000 1.295 46 C CA 0.442 59.520 59.018 0.100 0.000 1.738 46 C CB -0.832 26.947 27.740 0.065 0.000 1.987 46 C HN 0.479 nan 8.230 nan 0.000 0.492 47 L N 0.458 121.697 121.223 0.027 0.000 2.093 47 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 47 L C 2.645 179.472 176.870 -0.073 0.000 1.085 47 L CA 1.610 56.440 54.840 -0.016 0.000 0.755 47 L CB -0.645 41.401 42.059 -0.021 0.000 0.904 47 L HN 0.459 nan 8.230 nan 0.000 0.435 48 E N 0.004 120.126 120.200 -0.131 0.000 2.076 48 E HA -0.129 4.220 4.350 -0.003 0.000 0.190 48 E C 1.782 178.083 176.600 -0.498 0.000 0.979 48 E CA 1.030 57.197 56.400 -0.388 0.000 0.807 48 E CB 0.119 29.439 29.700 -0.633 0.000 0.761 48 E HN 0.436 nan 8.360 nan 0.000 0.454 49 F N 0.067 120.019 119.950 0.003 0.000 2.721 49 F HA 0.259 4.784 4.527 -0.003 0.000 0.301 49 F C 0.591 176.392 175.800 0.001 0.000 1.096 49 F CA -0.073 57.931 58.000 0.007 0.000 1.308 49 F CB 0.717 39.725 39.000 0.014 0.000 1.086 49 F HN -0.250 nan 8.300 nan 0.000 0.587 50 S N 1.277 117.047 115.700 0.117 0.000 3.524 50 S HA -0.131 4.337 4.470 -0.003 0.000 0.377 50 S C -2.325 172.306 174.600 0.052 0.000 0.949 50 S CA -0.208 58.026 58.200 0.057 0.000 1.264 50 S CB -1.798 61.414 63.200 0.021 0.000 0.918 50 S HN 0.164 nan 8.310 nan 0.000 0.517 51 P HA 0.155 nan 4.420 nan 0.000 0.272 51 P C 0.954 178.219 177.300 -0.058 0.000 1.223 51 P CA -0.509 62.606 63.100 0.025 0.000 0.784 51 P CB 0.696 32.428 31.700 0.053 0.000 0.923 52 R N 1.394 121.802 120.500 -0.154 0.000 2.091 52 R HA -0.104 4.235 4.340 -0.003 0.000 0.238 52 R C 0.099 176.083 176.300 -0.527 0.000 1.136 52 R CA 1.549 57.400 56.100 -0.415 0.000 0.959 52 R CB -0.114 29.823 30.300 -0.605 0.000 0.856 52 R HN 0.551 nan 8.270 nan 0.000 0.437 53 Y N -1.718 118.595 120.300 0.023 0.000 2.545 53 Y HA 0.621 5.169 4.550 -0.003 0.000 0.348 53 Y C -0.493 175.418 175.900 0.018 0.000 1.002 53 Y CA -1.321 56.790 58.100 0.017 0.000 1.039 53 Y CB 2.204 40.671 38.460 0.012 0.000 1.271 53 Y HN -0.015 nan 8.280 nan 0.000 0.467 54 A N 1.667 124.601 122.820 0.190 0.000 2.356 54 A HA 0.831 5.149 4.320 -0.003 0.000 0.310 54 A C -1.704 175.930 177.584 0.083 0.000 1.075 54 A CA -0.701 51.402 52.037 0.110 0.000 0.746 54 A CB 1.116 20.164 19.000 0.079 0.000 1.221 54 A HN 0.476 nan 8.150 nan 0.000 0.443 55 V N 3.717 123.662 119.914 0.052 0.000 2.540 55 V HA 0.549 4.667 4.120 -0.003 0.000 0.302 55 V C -0.438 175.666 176.094 0.018 0.000 1.035 55 V CA -0.583 61.732 62.300 0.025 0.000 0.873 55 V CB 1.620 33.447 31.823 0.006 0.000 0.992 55 V HN 0.906 nan 8.190 nan 0.000 0.428 56 M N 2.337 121.945 119.600 0.013 0.000 2.436 56 M HA 0.405 4.883 4.480 -0.003 0.000 0.331 56 M C 0.783 177.085 176.300 0.003 0.000 1.135 56 M CA -0.544 54.762 55.300 0.009 0.000 0.987 56 M CB 1.262 33.869 32.600 0.012 0.000 1.687 56 M HN 0.754 nan 8.290 nan 0.000 0.445 57 D N 1.110 121.511 120.400 0.001 0.000 2.103 57 D HA -0.108 4.530 4.640 -0.003 0.000 0.199 57 D C 0.172 176.471 176.300 -0.001 0.000 0.978 57 D CA 1.065 55.063 54.000 -0.002 0.000 0.829 57 D CB 0.355 41.154 40.800 -0.002 0.000 0.981 57 D HN 0.607 nan 8.370 nan 0.000 0.464 58 D N 0.770 121.171 120.400 0.001 0.000 2.382 58 D HA -0.091 4.547 4.640 -0.003 0.000 0.259 58 D C 0.893 177.195 176.300 0.003 0.000 1.224 58 D CA 0.171 54.172 54.000 0.002 0.000 0.894 58 D CB 0.930 41.732 40.800 0.004 0.000 1.127 58 D HN 0.233 nan 8.370 nan 0.000 0.487 59 E N 3.269 123.470 120.200 0.002 0.000 2.150 59 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 59 E C 1.554 178.156 176.600 0.004 0.000 0.985 59 E CA 0.600 57.001 56.400 0.002 0.000 0.814 59 E CB 0.179 29.879 29.700 0.000 0.000 0.752 59 E HN 0.635 nan 8.360 nan 0.000 0.466 60 A N 0.415 123.237 122.820 0.004 0.000 1.930 60 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 60 A C 2.407 179.995 177.584 0.006 0.000 1.175 60 A CA 1.590 53.630 52.037 0.005 0.000 0.627 60 A CB -0.355 18.648 19.000 0.004 0.000 0.815 60 A HN 0.210 nan 8.150 nan 0.000 0.443 61 S N -0.062 115.642 115.700 0.007 0.000 2.402 61 S HA 0.018 4.486 4.470 -0.003 0.000 0.229 61 S C 2.238 176.845 174.600 0.011 0.000 1.021 61 S CA 1.003 59.208 58.200 0.009 0.000 0.974 61 S CB -0.351 62.854 63.200 0.009 0.000 0.800 61 S HN 0.774 nan 8.310 nan 0.000 0.484 62 A N 1.657 124.483 122.820 0.011 0.000 1.930 62 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 62 A C 2.011 179.604 177.584 0.014 0.000 1.175 62 A CA 1.641 53.686 52.037 0.014 0.000 0.627 62 A CB -0.439 18.567 19.000 0.011 0.000 0.815 62 A HN 0.446 nan 8.150 nan 0.000 0.443 63 K N -0.399 120.007 120.400 0.011 0.000 2.002 63 K HA -0.047 4.271 4.320 -0.003 0.000 0.209 63 K C 1.926 178.533 176.600 0.011 0.000 1.048 63 K CA 1.386 57.679 56.287 0.010 0.000 0.930 63 K CB -0.291 32.213 32.500 0.008 0.000 0.714 63 K HN 0.438 nan 8.250 nan 0.000 0.438 64 L N 0.873 122.103 121.223 0.011 0.000 2.046 64 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 64 L C 2.364 179.242 176.870 0.014 0.000 1.077 64 L CA 0.825 55.671 54.840 0.011 0.000 0.747 64 L CB -0.278 41.787 42.059 0.010 0.000 0.896 64 L HN 0.323 nan 8.230 nan 0.000 0.432 65 L N 0.518 121.751 121.223 0.016 0.000 2.017 65 L HA -0.253 4.086 4.340 -0.003 0.000 0.208 65 L C 2.514 179.397 176.870 0.021 0.000 1.073 65 L CA 2.031 56.883 54.840 0.020 0.000 0.745 65 L CB -0.612 41.462 42.059 0.024 0.000 0.894 65 L HN 0.123 nan 8.230 nan 0.000 0.432 66 K N -1.150 119.262 120.400 0.021 0.000 2.032 66 K HA -0.176 4.142 4.320 -0.003 0.000 0.209 66 K C 1.878 178.489 176.600 0.018 0.000 1.048 66 K CA 2.257 58.557 56.287 0.022 0.000 0.927 66 K CB -0.535 31.978 32.500 0.021 0.000 0.712 66 K HN 0.408 nan 8.250 nan 0.000 0.441 67 T N 0.871 115.433 114.554 0.014 0.000 2.746 67 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 67 T C 1.814 176.520 174.700 0.011 0.000 1.039 67 T CA 1.847 63.954 62.100 0.012 0.000 1.142 67 T CB -0.156 68.718 68.868 0.010 0.000 0.866 67 T HN 0.241 nan 8.240 nan 0.000 0.444 68 M N 0.262 119.869 119.600 0.012 0.000 2.200 68 M HA 0.080 4.558 4.480 -0.003 0.000 0.265 68 M C 2.180 178.487 176.300 0.012 0.000 1.066 68 M CA 1.277 56.584 55.300 0.011 0.000 1.127 68 M CB -0.440 32.168 32.600 0.012 0.000 1.379 68 M HN 0.177 nan 8.290 nan 0.000 0.420 69 L N 0.189 121.421 121.223 0.015 0.000 2.056 69 L HA -0.228 4.111 4.340 -0.003 0.000 0.207 69 L C 2.800 179.677 176.870 0.012 0.000 1.078 69 L CA 1.484 56.334 54.840 0.015 0.000 0.749 69 L CB -0.811 41.260 42.059 0.021 0.000 0.901 69 L HN 0.463 nan 8.230 nan 0.000 0.433 70 Q N -0.087 119.721 119.800 0.012 0.000 2.172 70 Q HA -0.240 4.098 4.340 -0.003 0.000 0.200 70 Q C 1.976 177.980 176.000 0.006 0.000 0.964 70 Q CA 1.305 57.114 55.803 0.009 0.000 0.855 70 Q CB -0.211 28.534 28.738 0.011 0.000 0.918 70 Q HN 0.533 nan 8.270 nan 0.000 0.444 71 Q N 0.332 120.135 119.800 0.006 0.000 2.167 71 Q HA -0.120 4.219 4.340 -0.003 0.000 0.202 71 Q C 1.371 177.372 176.000 0.002 0.000 0.970 71 Q CA 1.508 57.314 55.803 0.004 0.000 0.855 71 Q CB 0.223 28.964 28.738 0.005 0.000 0.911 71 Q HN 0.544 nan 8.270 nan 0.000 0.438 72 Q N -1.449 118.353 119.800 0.003 0.000 2.220 72 Q HA 0.160 4.498 4.340 -0.003 0.000 0.205 72 Q C 0.432 176.431 176.000 -0.002 0.000 0.865 72 Q CA 0.321 56.124 55.803 0.000 0.000 0.960 72 Q CB 1.138 29.877 28.738 0.001 0.000 1.097 72 Q HN 0.487 nan 8.270 nan 0.000 0.493 73 G N 1.158 109.958 108.800 -0.000 0.000 2.143 73 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.249 73 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.249 73 G C 0.196 175.094 174.900 -0.003 0.000 0.981 73 G CA 0.414 45.512 45.100 -0.002 0.000 0.665 73 G HN 0.338 nan 8.290 nan 0.000 0.528 74 S N -0.648 115.052 115.700 0.000 0.000 2.564 74 S HA 0.501 4.969 4.470 -0.003 0.000 0.278 74 S C 1.533 176.134 174.600 0.001 0.000 1.333 74 S CA 0.048 58.249 58.200 0.001 0.000 1.048 74 S CB 0.606 63.810 63.200 0.008 0.000 0.900 74 S HN 0.421 nan 8.310 nan 0.000 0.505 75 R N 1.970 122.467 120.500 -0.005 0.000 2.334 75 R HA 0.104 4.443 4.340 -0.003 0.000 0.216 75 R C 0.167 176.458 176.300 -0.015 0.000 0.905 75 R CA -0.005 56.089 56.100 -0.009 0.000 1.064 75 R CB 0.009 30.298 30.300 -0.018 0.000 1.046 75 R HN 0.506 nan 8.270 nan 0.000 0.508 76 T N 2.278 116.828 114.554 -0.006 0.000 2.867 76 T HA 0.012 4.360 4.350 -0.003 0.000 0.297 76 T C 0.136 174.855 174.700 0.033 0.000 0.989 76 T CA 0.545 62.644 62.100 -0.001 0.000 1.159 76 T CB 0.699 69.580 68.868 0.022 0.000 0.928 76 T HN 0.131 nan 8.240 nan 0.000 0.538 77 E N 1.872 122.109 120.200 0.063 0.000 2.231 77 E HA 0.440 4.788 4.350 -0.003 0.000 0.277 77 E C -0.695 176.006 176.600 0.167 0.000 0.999 77 E CA -0.746 55.731 56.400 0.127 0.000 0.827 77 E CB 1.663 31.476 29.700 0.187 0.000 1.101 77 E HN 0.258 nan 8.360 nan 0.000 0.393 78 V N 4.471 124.449 119.914 0.108 0.000 2.435 78 V HA 0.412 4.530 4.120 -0.003 0.000 0.290 78 V C 0.027 176.153 176.094 0.053 0.000 1.030 78 V CA -0.459 61.888 62.300 0.079 0.000 0.881 78 V CB 0.995 32.848 31.823 0.051 0.000 0.983 78 V HN 0.507 nan 8.190 nan 0.000 0.445 79 L N 3.271 124.513 121.223 0.032 0.000 2.230 79 L HA 0.894 5.232 4.340 -0.003 0.000 0.255 79 L C -0.136 176.732 176.870 -0.003 0.000 1.039 79 L CA -0.566 54.271 54.840 -0.005 0.000 0.846 79 L CB 2.500 44.527 42.059 -0.053 0.000 1.419 79 L HN 0.758 nan 8.230 nan 0.000 0.435 80 S N -0.889 114.803 115.700 -0.014 0.000 2.556 80 S HA 0.917 5.386 4.470 -0.003 0.000 0.271 80 S C -0.492 174.098 174.600 -0.016 0.000 1.135 80 S CA -0.142 58.053 58.200 -0.010 0.000 0.858 80 S CB 1.938 65.136 63.200 -0.004 0.000 1.114 80 S HN 1.472 nan 8.310 nan 0.000 0.468 81 G N 1.138 109.930 108.800 -0.013 0.000 2.663 81 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.686 81 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.686 81 G C 0.162 175.051 174.900 -0.018 0.000 1.288 81 G CA 0.190 45.281 45.100 -0.015 0.000 0.836 81 G HN 1.024 nan 8.290 nan 0.000 0.584 82 Q N -0.559 119.231 119.800 -0.016 0.000 2.084 82 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 82 Q C 2.516 178.502 176.000 -0.024 0.000 0.978 82 Q CA 2.446 58.238 55.803 -0.017 0.000 0.844 82 Q CB -0.141 28.588 28.738 -0.014 0.000 0.898 82 Q HN 0.619 nan 8.270 nan 0.000 0.426 83 Q N 0.149 119.933 119.800 -0.026 0.000 2.124 83 Q HA -0.112 4.227 4.340 -0.003 0.000 0.202 83 Q C 1.759 177.732 176.000 -0.044 0.000 0.977 83 Q CA 1.927 57.710 55.803 -0.033 0.000 0.850 83 Q CB -0.510 28.209 28.738 -0.032 0.000 0.901 83 Q HN 0.473 nan 8.270 nan 0.000 0.429 84 A N 0.240 123.030 122.820 -0.049 0.000 1.902 84 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 84 A C 2.293 179.839 177.584 -0.063 0.000 1.181 84 A CA 1.894 53.889 52.037 -0.070 0.000 0.623 84 A CB -1.162 17.797 19.000 -0.067 0.000 0.818 84 A HN 0.520 nan 8.150 nan 0.000 0.443 85 A N -0.959 121.837 122.820 -0.040 0.000 1.902 85 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 85 A C 2.296 179.861 177.584 -0.030 0.000 1.181 85 A CA 1.707 53.727 52.037 -0.029 0.000 0.623 85 A CB -1.272 17.716 19.000 -0.019 0.000 0.818 85 A HN 0.612 nan 8.150 nan 0.000 0.443 86 C N -0.357 118.923 119.300 -0.033 0.000 2.425 86 C HA -0.081 4.378 4.460 -0.003 0.000 0.277 86 C C 2.312 177.279 174.990 -0.039 0.000 1.280 86 C CA 0.981 59.979 59.018 -0.033 0.000 1.744 86 C CB -1.128 26.593 27.740 -0.033 0.000 1.989 86 C HN 0.593 nan 8.230 nan 0.000 0.491 87 D N 0.608 120.977 120.400 -0.052 0.000 2.144 87 D HA -0.089 4.549 4.640 -0.003 0.000 0.200 87 D C 2.155 178.420 176.300 -0.059 0.000 0.978 87 D CA 1.105 55.066 54.000 -0.065 0.000 0.833 87 D CB -0.325 40.417 40.800 -0.098 0.000 0.961 87 D HN 0.345 nan 8.370 nan 0.000 0.470 88 M N 0.434 120.002 119.600 -0.054 0.000 2.229 88 M HA 0.014 4.493 4.480 -0.003 0.000 0.264 88 M C 2.184 178.490 176.300 0.010 0.000 1.063 88 M CA 0.553 55.846 55.300 -0.012 0.000 1.114 88 M CB -1.026 31.577 32.600 0.005 0.000 1.387 88 M HN -0.065 nan 8.290 nan 0.000 0.420 89 A N -0.380 122.436 122.820 -0.006 0.000 2.119 89 A HA 0.248 4.566 4.320 -0.003 0.000 0.217 89 A C 1.961 179.541 177.584 -0.006 0.000 1.153 89 A CA 1.463 53.497 52.037 -0.006 0.000 0.692 89 A CB -0.454 18.536 19.000 -0.017 0.000 0.799 89 A HN 0.448 nan 8.150 nan 0.000 0.458 90 A N -0.810 122.005 122.820 -0.008 0.000 2.503 90 A HA 0.553 4.872 4.320 -0.003 0.000 0.263 90 A C 0.430 178.017 177.584 0.006 0.000 1.258 90 A CA -0.473 51.559 52.037 -0.008 0.000 0.936 90 A CB -0.211 18.778 19.000 -0.019 0.000 1.070 90 A HN 0.342 nan 8.150 nan 0.000 0.522 91 L N 0.439 121.675 121.223 0.022 0.000 2.514 91 L HA 0.002 4.341 4.340 -0.003 0.000 0.280 91 L C 1.874 178.768 176.870 0.039 0.000 1.223 91 L CA -0.020 54.846 54.840 0.044 0.000 0.864 91 L CB 0.545 42.655 42.059 0.086 0.000 1.118 91 L HN 0.618 nan 8.230 nan 0.000 0.494 92 E N 1.576 121.799 120.200 0.038 0.000 2.070 92 E HA -0.267 4.081 4.350 -0.003 0.000 0.197 92 E C 1.208 177.829 176.600 0.035 0.000 1.004 92 E CA 2.120 58.539 56.400 0.032 0.000 0.805 92 E CB 0.103 29.822 29.700 0.031 0.000 0.744 92 E HN 0.659 nan 8.360 nan 0.000 0.451 93 D N -0.315 120.111 120.400 0.043 0.000 2.347 93 D HA -0.013 4.625 4.640 -0.003 0.000 0.215 93 D C -0.151 176.176 176.300 0.045 0.000 0.976 93 D CA 0.236 54.261 54.000 0.041 0.000 0.884 93 D CB 0.160 40.984 40.800 0.041 0.000 0.915 93 D HN 0.053 nan 8.370 nan 0.000 0.526 94 V N 2.248 122.190 119.914 0.047 0.000 2.572 94 V HA -0.025 4.094 4.120 -0.003 0.000 0.291 94 V C 1.167 177.288 176.094 0.044 0.000 1.039 94 V CA 0.322 62.651 62.300 0.048 0.000 1.055 94 V CB 1.520 33.370 31.823 0.044 0.000 0.969 94 V HN 0.007 nan 8.190 nan 0.000 0.482 95 D N 2.390 122.823 120.400 0.055 0.000 2.414 95 D HA 0.086 4.725 4.640 -0.003 0.000 0.237 95 D C 0.514 176.848 176.300 0.056 0.000 0.975 95 D CA 0.673 54.708 54.000 0.059 0.000 0.917 95 D CB 0.563 41.410 40.800 0.077 0.000 1.061 95 D HN 0.609 nan 8.370 nan 0.000 0.480 96 Q N 0.671 120.507 119.800 0.060 0.000 2.342 96 Q HA 0.560 4.899 4.340 -0.003 0.000 0.267 96 Q C -1.074 174.935 176.000 0.016 0.000 1.038 96 Q CA -0.597 55.230 55.803 0.041 0.000 0.832 96 Q CB 3.502 32.273 28.738 0.054 0.000 1.323 96 Q HN -0.167 nan 8.270 nan 0.000 0.448 97 V N 2.796 122.709 119.914 -0.003 0.000 2.378 97 V HA 0.269 4.387 4.120 -0.003 0.000 0.288 97 V C -0.518 175.557 176.094 -0.032 0.000 1.016 97 V CA -0.765 61.526 62.300 -0.015 0.000 0.840 97 V CB 1.381 33.196 31.823 -0.013 0.000 0.994 97 V HN 0.763 nan 8.190 nan 0.000 0.431 98 M N 5.687 125.260 119.600 -0.045 0.000 2.266 98 M HA 0.518 4.997 4.480 -0.003 0.000 0.340 98 M C 0.307 176.578 176.300 -0.049 0.000 1.486 98 M CA -0.394 54.870 55.300 -0.060 0.000 1.209 98 M CB 0.331 32.882 32.600 -0.081 0.000 1.714 98 M HN 0.714 nan 8.290 nan 0.000 0.459 99 A N 5.113 127.907 122.820 -0.044 0.000 2.650 99 A HA 0.691 5.009 4.320 -0.003 0.000 0.320 99 A C 0.487 178.040 177.584 -0.052 0.000 1.466 99 A CA 0.038 52.055 52.037 -0.034 0.000 1.099 99 A CB -0.711 18.284 19.000 -0.008 0.000 1.136 99 A HN 1.139 nan 8.150 nan 0.000 0.532 100 A N 3.287 126.076 122.820 -0.051 0.000 2.594 100 A HA 0.466 4.784 4.320 -0.003 0.000 0.292 100 A C 0.191 177.747 177.584 -0.047 0.000 1.026 100 A CA -0.225 51.777 52.037 -0.059 0.000 0.983 100 A CB -0.211 18.750 19.000 -0.064 0.000 1.233 100 A HN 0.651 nan 8.150 nan 0.000 0.519 101 I N 0.433 120.980 120.570 -0.038 0.000 2.634 101 I HA 0.096 4.264 4.170 -0.003 0.000 0.284 101 I C 0.561 176.656 176.117 -0.036 0.000 1.124 101 I CA -0.077 61.205 61.300 -0.030 0.000 1.417 101 I CB 1.530 39.518 38.000 -0.021 0.000 1.396 101 I HN 0.058 nan 8.210 nan 0.000 0.571 102 V N 6.979 126.875 119.914 -0.030 0.000 2.583 102 V HA 0.651 4.769 4.120 -0.003 0.000 0.287 102 V C 0.589 176.668 176.094 -0.026 0.000 1.051 102 V CA 0.828 63.110 62.300 -0.031 0.000 1.010 102 V CB 0.311 32.121 31.823 -0.021 0.000 0.988 102 V HN 1.082 nan 8.190 nan 0.000 0.478 103 G N 4.748 113.529 108.800 -0.033 0.000 2.782 103 G HA2 0.067 4.025 3.960 -0.003 0.000 0.228 103 G HA3 0.067 4.025 3.960 -0.003 0.000 0.228 103 G C 0.711 175.594 174.900 -0.029 0.000 1.372 103 G CA -0.162 44.922 45.100 -0.027 0.000 0.862 103 G HN 2.030 nan 8.290 nan 0.000 0.547 104 A N -0.572 122.235 122.820 -0.022 0.000 2.172 104 A HA 0.386 4.705 4.320 -0.003 0.000 0.216 104 A C 2.843 180.422 177.584 -0.008 0.000 1.154 104 A CA 2.596 54.623 52.037 -0.017 0.000 0.701 104 A CB -0.749 18.244 19.000 -0.011 0.000 0.789 104 A HN 2.449 nan 8.150 nan 0.000 0.465 105 A N -0.364 122.451 122.820 -0.008 0.000 2.024 105 A HA 0.068 4.386 4.320 -0.003 0.000 0.220 105 A C 2.167 179.748 177.584 -0.005 0.000 1.164 105 A CA 1.648 53.681 52.037 -0.006 0.000 0.643 105 A CB -1.005 17.991 19.000 -0.006 0.000 0.806 105 A HN 0.747 nan 8.150 nan 0.000 0.451 106 G N -0.929 107.866 108.800 -0.008 0.000 2.744 106 G HA2 0.107 4.065 3.960 -0.003 0.000 0.211 106 G HA3 0.107 4.065 3.960 -0.003 0.000 0.211 106 G C 1.255 176.165 174.900 0.017 0.000 1.143 106 G CA 0.739 45.837 45.100 -0.003 0.000 0.788 106 G HN 0.429 nan 8.290 nan 0.000 0.534 107 L N 0.053 121.290 121.223 0.023 0.000 1.994 107 L HA 0.053 4.391 4.340 -0.003 0.000 0.208 107 L C 2.513 179.407 176.870 0.041 0.000 1.071 107 L CA 1.494 56.367 54.840 0.055 0.000 0.745 107 L CB -0.472 41.613 42.059 0.044 0.000 0.892 107 L HN 0.119 nan 8.230 nan 0.000 0.431 108 L N -0.187 121.044 121.223 0.013 0.000 2.027 108 L HA -0.063 4.276 4.340 -0.003 0.000 0.206 108 L C -0.324 176.538 176.870 -0.014 0.000 1.074 108 L CA 1.993 56.831 54.840 -0.005 0.000 0.745 108 L CB -2.223 39.830 42.059 -0.009 0.000 0.898 108 L HN 0.218 nan 8.230 nan 0.000 0.433 109 P HA -0.086 nan 4.420 nan 0.000 0.218 109 P C 1.569 178.860 177.300 -0.016 0.000 1.149 109 P CA 1.341 64.432 63.100 -0.015 0.000 0.817 109 P CB -0.073 31.620 31.700 -0.012 0.000 0.785 110 T N -0.324 114.231 114.554 0.001 0.000 2.812 110 T HA -0.060 4.289 4.350 -0.003 0.000 0.264 110 T C 1.609 176.270 174.700 -0.066 0.000 1.042 110 T CA 0.802 62.906 62.100 0.007 0.000 1.140 110 T CB -0.750 68.179 68.868 0.102 0.000 0.870 110 T HN -0.059 nan 8.240 nan 0.000 0.445 111 L N 1.351 122.528 121.223 -0.077 0.000 2.131 111 L HA 0.095 4.433 4.340 -0.003 0.000 0.210 111 L C 2.699 179.499 176.870 -0.117 0.000 1.092 111 L CA 1.226 55.975 54.840 -0.153 0.000 0.759 111 L CB -1.369 40.626 42.059 -0.107 0.000 0.903 111 L HN 0.244 nan 8.230 nan 0.000 0.435 112 A N -0.951 121.825 122.820 -0.073 0.000 1.930 112 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 112 A C 2.484 180.032 177.584 -0.060 0.000 1.175 112 A CA 1.572 53.574 52.037 -0.059 0.000 0.627 112 A CB -0.730 18.245 19.000 -0.043 0.000 0.815 112 A HN 0.388 nan 8.150 nan 0.000 0.443 113 A N -0.055 122.729 122.820 -0.059 0.000 1.902 113 A HA -0.064 4.255 4.320 -0.003 0.000 0.217 113 A C 2.109 179.650 177.584 -0.072 0.000 1.181 113 A CA 1.477 53.483 52.037 -0.052 0.000 0.623 113 A CB -0.578 18.397 19.000 -0.041 0.000 0.818 113 A HN 0.489 nan 8.150 nan 0.000 0.443 114 I N -0.903 119.596 120.570 -0.118 0.000 2.179 114 I HA -0.266 3.903 4.170 -0.003 0.000 0.242 114 I C 2.749 178.797 176.117 -0.114 0.000 1.088 114 I CA 1.365 62.574 61.300 -0.152 0.000 1.357 114 I CB -0.304 37.526 38.000 -0.284 0.000 1.051 114 I HN 0.275 nan 8.210 nan 0.000 0.409 115 R N 0.571 121.008 120.500 -0.105 0.000 2.120 115 R HA -0.079 4.260 4.340 -0.003 0.000 0.234 115 R C 2.150 178.417 176.300 -0.054 0.000 1.123 115 R CA 1.288 57.342 56.100 -0.078 0.000 0.975 115 R CB -0.320 29.937 30.300 -0.071 0.000 0.866 115 R HN 0.347 nan 8.270 nan 0.000 0.446 116 A N 0.075 122.867 122.820 -0.047 0.000 2.235 116 A HA 0.171 4.489 4.320 -0.003 0.000 0.208 116 A C 1.317 178.887 177.584 -0.022 0.000 1.172 116 A CA 0.803 52.822 52.037 -0.029 0.000 0.786 116 A CB -0.057 18.929 19.000 -0.023 0.000 0.804 116 A HN 0.440 nan 8.150 nan 0.000 0.479 117 G N -0.471 108.311 108.800 -0.031 0.000 2.149 117 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.235 117 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.235 117 G C 0.019 174.915 174.900 -0.008 0.000 1.018 117 G CA 0.310 45.398 45.100 -0.020 0.000 0.728 117 G HN 0.402 nan 8.290 nan 0.000 0.508 118 K N 0.358 120.750 120.400 -0.014 0.000 2.107 118 K HA 0.510 4.828 4.320 -0.003 0.000 0.251 118 K C 0.627 177.228 176.600 0.001 0.000 1.012 118 K CA -0.328 55.959 56.287 0.000 0.000 0.920 118 K CB 0.359 32.857 32.500 -0.003 0.000 1.033 118 K HN 0.093 nan 8.250 nan 0.000 0.478 119 T N 2.548 117.113 114.554 0.019 0.000 2.769 119 T HA 0.190 4.538 4.350 -0.003 0.000 0.293 119 T C 0.347 175.042 174.700 -0.008 0.000 0.931 119 T CA -0.312 61.798 62.100 0.017 0.000 1.139 119 T CB -0.007 68.891 68.868 0.049 0.000 0.881 119 T HN 0.158 nan 8.240 nan 0.000 0.532 120 I N 5.339 125.893 120.570 -0.028 0.000 2.297 120 I HA 0.230 4.398 4.170 -0.003 0.000 0.291 120 I C 0.243 176.325 176.117 -0.058 0.000 1.033 120 I CA -0.763 60.518 61.300 -0.033 0.000 1.253 120 I CB 0.553 38.541 38.000 -0.021 0.000 1.396 120 I HN 0.517 nan 8.210 nan 0.000 0.476 121 L N 6.859 128.046 121.223 -0.060 0.000 2.334 121 L HA 0.278 4.617 4.340 -0.003 0.000 0.286 121 L C 0.008 176.828 176.870 -0.083 0.000 1.108 121 L CA -0.517 54.271 54.840 -0.088 0.000 0.875 121 L CB 0.314 42.323 42.059 -0.084 0.000 1.246 121 L HN 0.380 nan 8.230 nan 0.000 0.439 122 L N 3.263 124.428 121.223 -0.096 0.000 2.312 122 L HA 0.358 4.696 4.340 -0.003 0.000 0.287 122 L C 0.962 177.749 176.870 -0.139 0.000 1.091 122 L CA 0.487 55.270 54.840 -0.095 0.000 0.846 122 L CB 1.069 43.075 42.059 -0.088 0.000 1.219 122 L HN 0.625 nan 8.230 nan 0.000 0.439 123 A N 3.892 126.637 122.820 -0.126 0.000 2.014 123 A HA 0.066 4.384 4.320 -0.003 0.000 0.210 123 A C 1.120 178.608 177.584 -0.160 0.000 1.188 123 A CA 0.189 52.138 52.037 -0.146 0.000 0.731 123 A CB -0.271 18.656 19.000 -0.122 0.000 0.858 123 A HN 0.699 nan 8.150 nan 0.000 0.464 124 N N 1.543 120.163 118.700 -0.133 0.000 2.605 124 N HA -0.006 4.733 4.740 -0.003 0.000 0.282 124 N C 1.059 176.462 175.510 -0.179 0.000 1.206 124 N CA 0.362 53.335 53.050 -0.127 0.000 1.074 124 N CB 0.009 38.446 38.487 -0.083 0.000 1.434 124 N HN 0.565 nan 8.380 nan 0.000 0.506 125 K N 1.122 121.399 120.400 -0.206 0.000 2.209 125 K HA -0.152 4.166 4.320 -0.003 0.000 0.204 125 K C 0.729 177.195 176.600 -0.223 0.000 1.048 125 K CA 1.259 57.392 56.287 -0.256 0.000 0.940 125 K CB 0.053 32.397 32.500 -0.260 0.000 0.729 125 K HN 0.292 nan 8.250 nan 0.000 0.451 126 E N 1.311 121.416 120.200 -0.158 0.000 2.204 126 E HA -0.089 4.260 4.350 -0.003 0.000 0.195 126 E C 1.948 178.463 176.600 -0.142 0.000 0.990 126 E CA 1.333 57.661 56.400 -0.120 0.000 0.821 126 E CB 0.023 29.678 29.700 -0.075 0.000 0.750 126 E HN 0.293 nan 8.360 nan 0.000 0.477 127 S N 0.412 116.006 115.700 -0.176 0.000 2.368 127 S HA -0.110 4.359 4.470 -0.003 0.000 0.224 127 S C 1.737 176.095 174.600 -0.404 0.000 1.029 127 S CA 0.757 58.848 58.200 -0.181 0.000 0.988 127 S CB -0.183 62.967 63.200 -0.084 0.000 0.838 127 S HN 0.172 nan 8.310 nan 0.000 0.462 128 L N 1.838 122.641 121.223 -0.699 0.000 2.072 128 L HA 0.049 4.388 4.340 -0.003 0.000 0.205 128 L C 2.152 178.756 176.870 -0.445 0.000 1.079 128 L CA 1.496 55.773 54.840 -0.938 0.000 0.752 128 L CB -0.864 40.643 42.059 -0.920 0.000 0.906 128 L HN 0.113 nan 8.230 nan 0.000 0.436 129 V N -0.865 118.904 119.914 -0.242 0.000 2.332 129 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 129 V C 2.574 178.661 176.094 -0.011 0.000 1.055 129 V CA 2.281 64.547 62.300 -0.056 0.000 1.038 129 V CB -0.939 30.856 31.823 -0.047 0.000 0.651 129 V HN 0.614 nan 8.190 nan 0.000 0.450 130 T N -2.983 111.534 114.554 -0.061 0.000 3.055 130 T HA -0.125 4.223 4.350 -0.003 0.000 0.265 130 T C 1.654 176.340 174.700 -0.023 0.000 1.111 130 T CA 1.484 63.575 62.100 -0.016 0.000 1.118 130 T CB -0.215 68.642 68.868 -0.018 0.000 0.909 130 T HN 0.584 nan 8.240 nan 0.000 0.501 131 C N -0.336 118.914 119.300 -0.083 0.000 2.820 131 C HA 0.549 5.007 4.460 -0.003 0.000 0.323 131 C C 2.065 176.942 174.990 -0.187 0.000 1.279 131 C CA 0.429 59.408 59.018 -0.065 0.000 1.790 131 C CB -1.071 26.697 27.740 0.047 0.000 2.328 131 C HN 0.800 nan 8.230 nan 0.000 0.579 132 G N 1.607 110.159 108.800 -0.413 0.000 2.651 132 G HA2 -0.445 3.513 3.960 -0.003 0.000 0.315 132 G HA3 -0.445 3.513 3.960 -0.003 0.000 0.315 132 G C 1.023 175.204 174.900 -1.199 0.000 1.258 132 G CA 1.129 45.609 45.100 -1.033 0.000 1.002 132 G HN 0.530 nan 8.290 nan 0.000 0.551 133 R N 0.693 120.527 120.500 -1.110 0.000 2.096 133 R HA 0.151 4.489 4.340 -0.003 0.000 0.235 133 R C 2.750 178.919 176.300 -0.217 0.000 1.127 133 R CA 2.446 58.198 56.100 -0.579 0.000 0.968 133 R CB -0.885 29.329 30.300 -0.143 0.000 0.861 133 R HN 0.610 nan 8.270 nan 0.000 0.440 134 L N -0.662 120.467 121.223 -0.156 0.000 2.079 134 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 134 L C 2.195 179.038 176.870 -0.045 0.000 1.081 134 L CA 1.445 56.245 54.840 -0.066 0.000 0.752 134 L CB -0.505 41.528 42.059 -0.044 0.000 0.896 134 L HN 0.177 nan 8.230 nan 0.000 0.433 135 F N -0.011 119.808 119.950 -0.220 0.000 2.075 135 F HA -0.274 4.252 4.527 -0.002 0.000 0.297 135 F C 2.561 178.275 175.800 -0.144 0.000 1.113 135 F CA 1.512 59.398 58.000 -0.190 0.000 1.218 135 F CB 0.018 38.867 39.000 -0.253 0.000 0.984 135 F HN -0.041 nan 8.300 nan 0.000 0.472 136 M N -0.062 119.602 119.600 0.107 0.000 2.175 136 M HA -0.180 4.299 4.480 -0.003 0.000 0.264 136 M C 1.670 178.073 176.300 0.171 0.000 1.063 136 M CA 1.336 56.723 55.300 0.146 0.000 1.119 136 M CB -1.300 31.349 32.600 0.081 0.000 1.377 136 M HN 0.126 nan 8.290 nan 0.000 0.415 137 D N 0.594 121.056 120.400 0.103 0.000 2.144 137 D HA -0.012 4.627 4.640 -0.003 0.000 0.200 137 D C 2.040 178.323 176.300 -0.029 0.000 0.978 137 D CA 1.471 55.512 54.000 0.068 0.000 0.833 137 D CB -0.076 40.750 40.800 0.043 0.000 0.961 137 D HN 0.303 nan 8.370 nan 0.000 0.470 138 A N 0.540 123.307 122.820 -0.089 0.000 1.933 138 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 138 A C 2.505 179.997 177.584 -0.154 0.000 1.175 138 A CA 1.097 53.048 52.037 -0.144 0.000 0.628 138 A CB -0.706 18.160 19.000 -0.224 0.000 0.814 138 A HN 0.138 nan 8.150 nan 0.000 0.444 139 V N 0.107 119.919 119.914 -0.170 0.000 2.343 139 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 139 V C 2.542 178.605 176.094 -0.051 0.000 1.051 139 V CA 2.451 64.681 62.300 -0.117 0.000 1.036 139 V CB -0.611 31.172 31.823 -0.067 0.000 0.654 139 V HN 0.662 nan 8.190 nan 0.000 0.451 140 K N -0.495 119.885 120.400 -0.034 0.000 2.057 140 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 140 K C 2.316 178.863 176.600 -0.088 0.000 1.050 140 K CA 1.508 57.743 56.287 -0.086 0.000 0.935 140 K CB -0.135 32.225 32.500 -0.233 0.000 0.715 140 K HN 0.440 nan 8.250 nan 0.000 0.439 141 Q N -0.246 119.506 119.800 -0.081 0.000 2.230 141 Q HA -0.046 4.293 4.340 -0.003 0.000 0.202 141 Q C 1.047 177.014 176.000 -0.055 0.000 0.963 141 Q CA 1.206 56.968 55.803 -0.068 0.000 0.866 141 Q CB 0.288 28.988 28.738 -0.062 0.000 0.931 141 Q HN 0.219 nan 8.270 nan 0.000 0.452 142 S N 0.025 115.690 115.700 -0.059 0.000 2.535 142 S HA 0.100 4.569 4.470 -0.003 0.000 0.214 142 S C -0.130 174.450 174.600 -0.033 0.000 0.980 142 S CA -0.136 58.034 58.200 -0.050 0.000 0.907 142 S CB 0.392 63.552 63.200 -0.066 0.000 0.790 142 S HN 0.262 nan 8.310 nan 0.000 0.510 143 K N 1.205 121.589 120.400 -0.028 0.000 3.148 143 K HA -0.151 4.167 4.320 -0.003 0.000 0.267 143 K C -0.051 176.550 176.600 0.002 0.000 0.996 143 K CA 0.681 56.965 56.287 -0.004 0.000 0.737 143 K CB -2.114 30.389 32.500 0.005 0.000 1.308 143 K HN 0.487 nan 8.250 nan 0.000 0.470 144 A N 0.651 123.462 122.820 -0.014 0.000 2.286 144 A HA 0.571 4.890 4.320 -0.003 0.000 0.286 144 A C 0.025 177.615 177.584 0.010 0.000 1.097 144 A CA -0.252 51.777 52.037 -0.013 0.000 0.821 144 A CB 0.848 19.816 19.000 -0.054 0.000 1.076 144 A HN 0.249 nan 8.150 nan 0.000 0.490 145 Q N 1.050 120.861 119.800 0.018 0.000 2.347 145 Q HA 0.562 4.900 4.340 -0.003 0.000 0.262 145 Q C -1.577 174.406 176.000 -0.029 0.000 0.980 145 Q CA 0.032 55.849 55.803 0.023 0.000 0.867 145 Q CB 0.922 29.703 28.738 0.072 0.000 1.242 145 Q HN 0.650 nan 8.270 nan 0.000 0.453 146 L N 5.543 126.740 121.223 -0.043 0.000 2.275 146 L HA 0.501 4.840 4.340 -0.003 0.000 0.288 146 L C -1.006 175.741 176.870 -0.206 0.000 1.046 146 L CA -0.631 54.164 54.840 -0.074 0.000 0.805 146 L CB 0.733 42.787 42.059 -0.009 0.000 1.193 146 L HN 0.666 nan 8.230 nan 0.000 0.426 147 L N 6.853 127.916 121.223 -0.267 0.000 2.372 147 L HA 0.449 4.788 4.340 -0.003 0.000 0.274 147 L C -2.291 174.366 176.870 -0.356 0.000 0.988 147 L CA -1.945 52.604 54.840 -0.485 0.000 0.833 147 L CB 2.103 43.877 42.059 -0.474 0.000 1.236 147 L HN 0.388 nan 8.230 nan 0.000 0.410 148 P HA 0.080 nan 4.420 nan 0.000 0.276 148 P C 0.488 177.689 177.300 -0.165 0.000 1.253 148 P CA -0.170 62.808 63.100 -0.203 0.000 0.766 148 P CB 1.749 33.416 31.700 -0.055 0.000 0.845 149 V N 1.898 121.728 119.914 -0.140 0.000 2.825 149 V HA -0.022 4.096 4.120 -0.003 0.000 0.246 149 V C 1.058 177.088 176.094 -0.107 0.000 1.068 149 V CA 0.768 63.002 62.300 -0.111 0.000 1.088 149 V CB -0.823 30.933 31.823 -0.113 0.000 0.733 149 V HN 0.507 nan 8.190 nan 0.000 0.468 150 D N 0.530 120.851 120.400 -0.132 0.000 2.658 150 D HA -0.095 4.543 4.640 -0.003 0.000 0.230 150 D C 1.519 177.795 176.300 -0.040 0.000 1.118 150 D CA 0.926 54.848 54.000 -0.131 0.000 0.848 150 D CB 1.257 41.929 40.800 -0.214 0.000 1.160 150 D HN 0.151 nan 8.370 nan 0.000 0.497 151 S N 3.236 118.837 115.700 -0.165 0.000 2.365 151 S HA -0.266 4.202 4.470 -0.003 0.000 0.225 151 S C 1.489 176.083 174.600 -0.009 0.000 1.039 151 S CA 1.873 59.977 58.200 -0.161 0.000 1.033 151 S CB 0.005 62.923 63.200 -0.470 0.000 0.887 151 S HN 0.531 nan 8.310 nan 0.000 0.447 152 E N -0.028 120.183 120.200 0.017 0.000 2.072 152 E HA -0.091 4.258 4.350 -0.003 0.000 0.191 152 E C 1.932 178.514 176.600 -0.030 0.000 0.985 152 E CA 1.695 58.090 56.400 -0.007 0.000 0.801 152 E CB -0.341 29.300 29.700 -0.098 0.000 0.750 152 E HN 0.724 nan 8.360 nan 0.000 0.452 153 H N -0.397 118.716 119.070 0.072 0.000 2.462 153 H HA 0.047 4.601 4.556 -0.003 0.000 0.292 153 H C 1.719 177.184 175.328 0.230 0.000 1.049 153 H CA 1.116 57.307 56.048 0.239 0.000 1.334 153 H CB -0.105 29.755 29.762 0.164 0.000 1.404 153 H HN 0.118 nan 8.280 nan 0.000 0.544 154 N N 0.746 119.553 118.700 0.178 0.000 2.188 154 N HA -0.111 4.628 4.740 -0.003 0.000 0.184 154 N C 1.925 177.461 175.510 0.043 0.000 1.018 154 N CA 0.989 54.069 53.050 0.049 0.000 0.858 154 N CB 0.063 38.524 38.487 -0.044 0.000 0.989 154 N HN 0.382 nan 8.380 nan 0.000 0.426 155 A N 1.145 124.000 122.820 0.058 0.000 1.930 155 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 155 A C 2.285 179.867 177.584 -0.003 0.000 1.175 155 A CA 0.679 52.745 52.037 0.047 0.000 0.627 155 A CB -0.480 18.580 19.000 0.101 0.000 0.815 155 A HN 0.304 nan 8.150 nan 0.000 0.443 156 I N -1.940 118.592 120.570 -0.063 0.000 2.202 156 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 156 I C 2.302 178.299 176.117 -0.201 0.000 1.091 156 I CA 1.476 62.621 61.300 -0.257 0.000 1.368 156 I CB -0.334 37.308 38.000 -0.596 0.000 1.058 156 I HN 0.439 nan 8.210 nan 0.000 0.410 157 F N 1.573 121.447 119.950 -0.127 0.000 2.091 157 F HA -0.313 4.212 4.527 -0.003 0.000 0.299 157 F C 2.639 178.444 175.800 0.009 0.000 1.103 157 F CA 1.851 59.862 58.000 0.018 0.000 1.228 157 F CB -0.260 38.794 39.000 0.090 0.000 0.984 157 F HN 0.057 nan 8.300 nan 0.000 0.477 158 Q N -0.803 119.104 119.800 0.179 0.000 2.291 158 Q HA -0.118 4.221 4.340 -0.003 0.000 0.205 158 Q C 1.797 177.834 176.000 0.061 0.000 0.970 158 Q CA 1.411 57.294 55.803 0.133 0.000 0.876 158 Q CB -0.141 28.628 28.738 0.052 0.000 0.935 158 Q HN 0.313 nan 8.270 nan 0.000 0.455 159 S N -0.005 115.701 115.700 0.010 0.000 2.577 159 S HA 0.203 4.671 4.470 -0.003 0.000 0.219 159 S C 0.321 174.954 174.600 0.056 0.000 0.962 159 S CA -0.053 58.164 58.200 0.028 0.000 0.921 159 S CB 0.308 63.512 63.200 0.007 0.000 0.789 159 S HN 0.145 nan 8.310 nan 0.000 0.497 160 L N 2.472 123.675 121.223 -0.033 0.000 2.334 160 L HA 0.510 4.848 4.340 -0.003 0.000 0.270 160 L C -2.227 174.654 176.870 0.017 0.000 1.018 160 L CA -2.516 52.315 54.840 -0.016 0.000 0.811 160 L CB 1.186 43.147 42.059 -0.164 0.000 1.271 160 L HN -0.046 nan 8.230 nan 0.000 0.443 161 P HA 0.115 nan 4.420 nan 0.000 0.276 161 P C -0.282 177.060 177.300 0.070 0.000 1.261 161 P CA -0.453 62.692 63.100 0.075 0.000 0.800 161 P CB 0.855 32.619 31.700 0.106 0.000 1.066 162 Q N 0.288 120.155 119.800 0.111 0.000 2.084 162 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 162 Q C -0.721 175.429 176.000 0.250 0.000 0.978 162 Q CA 2.256 58.191 55.803 0.220 0.000 0.844 162 Q CB -1.598 27.249 28.738 0.182 0.000 0.898 162 Q HN 0.475 nan 8.270 nan 0.000 0.426 163 P HA -0.178 nan 4.420 nan 0.000 0.218 163 P C 0.891 178.285 177.300 0.156 0.000 1.148 163 P CA 1.096 64.278 63.100 0.136 0.000 0.822 163 P CB -0.012 31.741 31.700 0.088 0.000 0.784 164 I N -0.730 119.911 120.570 0.119 0.000 2.333 164 I HA -0.143 4.026 4.170 -0.003 0.000 0.246 164 I C 2.274 178.449 176.117 0.098 0.000 1.106 164 I CA 1.419 62.782 61.300 0.106 0.000 1.411 164 I CB -1.702 36.335 38.000 0.062 0.000 1.082 164 I HN 0.082 nan 8.210 nan 0.000 0.420 165 Q N -0.039 119.759 119.800 -0.002 0.000 2.135 165 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 165 Q C 1.784 177.848 176.000 0.106 0.000 0.981 165 Q CA 1.277 56.978 55.803 -0.170 0.000 0.856 165 Q CB -0.119 28.433 28.738 -0.310 0.000 0.902 165 Q HN 0.617 nan 8.270 nan 0.000 0.425 166 H N -1.115 118.083 119.070 0.214 0.000 2.539 166 H HA 0.149 4.703 4.556 -0.003 0.000 0.269 166 H C 0.278 175.723 175.328 0.195 0.000 0.980 166 H CA 0.308 56.512 56.048 0.261 0.000 1.152 166 H CB 0.391 30.295 29.762 0.236 0.000 1.407 166 H HN 0.228 nan 8.280 nan 0.000 0.564 167 N N 1.028 119.887 118.700 0.265 0.000 2.664 167 N HA 0.020 4.758 4.740 -0.003 0.000 0.287 167 N C -1.044 174.607 175.510 0.236 0.000 1.869 167 N CA -0.271 52.918 53.050 0.232 0.000 0.832 167 N CB 0.511 39.123 38.487 0.208 0.000 1.293 167 N HN -0.026 nan 8.380 nan 0.000 0.498 168 L N 1.153 122.507 121.223 0.218 0.000 2.513 168 L HA 0.228 4.566 4.340 -0.003 0.000 0.272 168 L C 1.476 178.445 176.870 0.165 0.000 1.187 168 L CA 1.774 56.725 54.840 0.185 0.000 0.895 168 L CB 0.329 42.487 42.059 0.164 0.000 1.147 168 L HN 0.614 nan 8.230 nan 0.000 0.483 169 G N 3.264 112.100 108.800 0.060 0.000 2.217 169 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.246 169 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.246 169 G C 0.543 175.193 174.900 -0.416 0.000 0.990 169 G CA 0.556 45.573 45.100 -0.138 0.000 0.627 169 G HN 0.619 nan 8.290 nan 0.000 0.522 170 Y N 0.435 120.797 120.300 0.103 0.000 2.476 170 Y HA 0.675 5.223 4.550 -0.002 0.000 0.261 170 Y C 1.692 177.642 175.900 0.083 0.000 1.077 170 Y CA 0.133 58.288 58.100 0.092 0.000 1.240 170 Y CB 0.518 39.027 38.460 0.082 0.000 1.317 170 Y HN 0.562 nan 8.280 nan 0.000 0.540 171 A N 0.404 123.338 122.820 0.189 0.000 2.304 171 A HA 0.315 4.634 4.320 -0.003 0.000 0.271 171 A C -0.820 176.821 177.584 0.096 0.000 1.091 171 A CA -0.204 51.917 52.037 0.140 0.000 0.812 171 A CB 0.086 19.167 19.000 0.135 0.000 1.056 171 A HN 0.268 nan 8.150 nan 0.000 0.489 172 D N 0.969 121.415 120.400 0.077 0.000 2.313 172 D HA 0.403 5.041 4.640 -0.003 0.000 0.239 172 D C 1.073 177.394 176.300 0.035 0.000 1.142 172 D CA -0.294 53.736 54.000 0.050 0.000 0.847 172 D CB 0.455 41.282 40.800 0.046 0.000 1.082 172 D HN 0.404 nan 8.370 nan 0.000 0.480 173 L N 2.851 124.083 121.223 0.016 0.000 2.012 173 L HA -0.127 4.211 4.340 -0.003 0.000 0.210 173 L C 2.117 178.975 176.870 -0.020 0.000 1.073 173 L CA 1.162 55.993 54.840 -0.015 0.000 0.748 173 L CB -0.293 41.740 42.059 -0.044 0.000 0.891 173 L HN 0.557 nan 8.230 nan 0.000 0.431 174 E N -0.087 120.106 120.200 -0.011 0.000 2.110 174 E HA -0.239 4.110 4.350 -0.003 0.000 0.193 174 E C 2.241 178.847 176.600 0.011 0.000 0.988 174 E CA 1.095 57.491 56.400 -0.007 0.000 0.804 174 E CB 0.058 29.755 29.700 -0.005 0.000 0.745 174 E HN 0.396 nan 8.360 nan 0.000 0.458 175 Q N -0.338 119.474 119.800 0.021 0.000 2.291 175 Q HA -0.047 4.292 4.340 -0.003 0.000 0.205 175 Q C 0.932 176.955 176.000 0.040 0.000 0.970 175 Q CA 0.762 56.583 55.803 0.030 0.000 0.876 175 Q CB 0.095 28.854 28.738 0.035 0.000 0.935 175 Q HN 0.323 nan 8.270 nan 0.000 0.455 176 N N -0.925 117.801 118.700 0.044 0.000 2.235 176 N HA 0.065 4.803 4.740 -0.003 0.000 0.209 176 N C 0.491 176.063 175.510 0.105 0.000 1.122 176 N CA 0.706 53.798 53.050 0.069 0.000 0.845 176 N CB 1.472 40.002 38.487 0.072 0.000 1.004 176 N HN 0.309 nan 8.380 nan 0.000 0.499 177 G N 0.521 109.366 108.800 0.076 0.000 2.159 177 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.256 177 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.256 177 G C 0.057 174.990 174.900 0.056 0.000 0.977 177 G CA -0.025 45.143 45.100 0.113 0.000 0.652 177 G HN 0.175 nan 8.290 nan 0.000 0.531 178 V N 0.646 120.502 119.914 -0.097 0.000 2.498 178 V HA 0.410 4.528 4.120 -0.003 0.000 0.279 178 V C 1.559 177.539 176.094 -0.190 0.000 1.048 178 V CA 0.087 62.195 62.300 -0.321 0.000 0.967 178 V CB 1.592 33.204 31.823 -0.353 0.000 0.988 178 V HN 0.085 nan 8.190 nan 0.000 0.473 179 V N 3.136 122.928 119.914 -0.204 0.000 2.672 179 V HA 0.140 4.258 4.120 -0.003 0.000 0.242 179 V C 0.756 176.775 176.094 -0.124 0.000 1.059 179 V CA 1.381 63.609 62.300 -0.121 0.000 1.081 179 V CB 0.675 32.447 31.823 -0.086 0.000 0.752 179 V HN 0.997 nan 8.190 nan 0.000 0.472 180 S N -1.426 114.173 115.700 -0.168 0.000 2.611 180 S HA 0.634 5.103 4.470 -0.003 0.000 0.268 180 S C -1.276 173.211 174.600 -0.189 0.000 1.156 180 S CA -0.694 57.420 58.200 -0.144 0.000 0.817 180 S CB 1.963 65.108 63.200 -0.091 0.000 1.122 180 S HN 0.038 nan 8.310 nan 0.000 0.466 181 I N 1.186 121.659 120.570 -0.163 0.000 2.362 181 I HA 0.384 4.552 4.170 -0.003 0.000 0.289 181 I C -1.077 174.962 176.117 -0.130 0.000 0.994 181 I CA -0.710 60.473 61.300 -0.194 0.000 1.158 181 I CB 1.469 39.333 38.000 -0.226 0.000 1.315 181 I HN 0.500 nan 8.210 nan 0.000 0.451 182 L N 7.202 128.349 121.223 -0.127 0.000 2.259 182 L HA 0.336 4.674 4.340 -0.003 0.000 0.288 182 L C -0.565 176.264 176.870 -0.067 0.000 1.051 182 L CA -0.534 54.259 54.840 -0.079 0.000 0.824 182 L CB 1.049 43.057 42.059 -0.085 0.000 1.206 182 L HN 0.423 nan 8.230 nan 0.000 0.429 183 L N 4.730 125.933 121.223 -0.033 0.000 2.260 183 L HA 0.402 4.741 4.340 -0.003 0.000 0.289 183 L C 0.512 177.398 176.870 0.027 0.000 1.057 183 L CA 0.177 55.001 54.840 -0.026 0.000 0.811 183 L CB 1.214 43.268 42.059 -0.008 0.000 1.184 183 L HN 0.604 nan 8.230 nan 0.000 0.429 184 T N 1.040 115.623 114.554 0.049 0.000 2.928 184 T HA 0.803 5.152 4.350 -0.003 0.000 0.284 184 T C 0.619 175.386 174.700 0.113 0.000 1.008 184 T CA -0.046 62.124 62.100 0.117 0.000 1.057 184 T CB 1.816 70.787 68.868 0.171 0.000 1.018 184 T HN 0.813 nan 8.240 nan 0.000 0.493 185 G N 0.279 109.152 108.800 0.121 0.000 3.942 185 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.219 185 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.219 185 G C 1.205 176.167 174.900 0.103 0.000 0.869 185 G CA 0.745 45.929 45.100 0.141 0.000 0.851 185 G HN 1.071 nan 8.290 nan 0.000 0.560 186 S N 0.614 116.386 115.700 0.120 0.000 2.368 186 S HA 0.279 4.748 4.470 -0.003 0.000 0.225 186 S C 2.376 176.965 174.600 -0.019 0.000 1.030 186 S CA 2.650 60.904 58.200 0.088 0.000 0.999 186 S CB -0.382 62.952 63.200 0.224 0.000 0.844 186 S HN 2.306 nan 8.310 nan 0.000 0.459 187 G N 0.113 108.858 108.800 -0.093 0.000 2.241 187 G HA2 0.186 4.144 3.960 -0.003 0.000 0.244 187 G HA3 0.186 4.144 3.960 -0.003 0.000 0.244 187 G C 1.433 176.252 174.900 -0.135 0.000 0.998 187 G CA 0.412 45.415 45.100 -0.162 0.000 0.621 187 G HN 2.018 nan 8.290 nan 0.000 0.519 188 G N -0.378 108.298 108.800 -0.206 0.000 2.728 188 G HA2 0.225 4.183 3.960 -0.003 0.000 0.294 188 G HA3 0.225 4.183 3.960 -0.003 0.000 0.294 188 G C -0.892 173.802 174.900 -0.344 0.000 1.342 188 G CA 0.331 45.215 45.100 -0.360 0.000 0.866 188 G HN 0.845 nan 8.290 nan 0.000 0.534 189 P HA 0.063 nan 4.420 nan 0.000 0.223 189 P C 1.127 178.295 177.300 -0.221 0.000 1.151 189 P CA 1.254 64.091 63.100 -0.438 0.000 0.787 189 P CB -0.059 31.253 31.700 -0.648 0.000 0.788 190 F N 0.298 120.214 119.950 -0.058 0.000 2.639 190 F HA 0.282 4.808 4.527 -0.002 0.000 0.300 190 F C 2.176 177.986 175.800 0.017 0.000 1.109 190 F CA -0.858 57.114 58.000 -0.046 0.000 1.335 190 F CB -0.176 38.769 39.000 -0.092 0.000 1.014 190 F HN -0.150 nan 8.300 nan 0.000 0.537 191 R N 0.952 121.560 120.500 0.180 0.000 2.127 191 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 191 R C 0.865 177.220 176.300 0.092 0.000 1.134 191 R CA 1.809 58.012 56.100 0.172 0.000 0.975 191 R CB -0.523 29.839 30.300 0.103 0.000 0.865 191 R HN 0.360 nan 8.270 nan 0.000 0.447 192 E N 0.411 120.651 120.200 0.067 0.000 2.498 192 E HA 0.100 4.449 4.350 -0.003 0.000 0.203 192 E C -0.444 176.169 176.600 0.021 0.000 1.013 192 E CA -0.138 56.281 56.400 0.032 0.000 0.927 192 E CB 1.011 30.723 29.700 0.019 0.000 1.012 192 E HN 0.182 nan 8.360 nan 0.000 0.482 193 T N 3.783 118.361 114.554 0.039 0.000 2.853 193 T HA 0.114 4.462 4.350 -0.003 0.000 0.298 193 T C -2.309 172.365 174.700 -0.044 0.000 0.978 193 T CA -1.094 61.001 62.100 -0.008 0.000 1.152 193 T CB 0.591 69.439 68.868 -0.033 0.000 0.914 193 T HN -0.056 nan 8.240 nan 0.000 0.539 194 P HA 0.036 nan 4.420 nan 0.000 0.266 194 P C 1.050 178.307 177.300 -0.072 0.000 1.195 194 P CA -0.485 62.583 63.100 -0.054 0.000 0.768 194 P CB 0.451 32.123 31.700 -0.047 0.000 0.838 195 L N 2.653 123.837 121.223 -0.065 0.000 2.079 195 L HA -0.164 4.175 4.340 -0.003 0.000 0.210 195 L C 1.742 178.575 176.870 -0.062 0.000 1.081 195 L CA 2.090 56.889 54.840 -0.067 0.000 0.752 195 L CB -0.670 41.353 42.059 -0.060 0.000 0.896 195 L HN 0.361 nan 8.230 nan 0.000 0.433 196 R N -0.071 120.396 120.500 -0.055 0.000 2.307 196 R HA -0.042 4.297 4.340 -0.003 0.000 0.199 196 R C 1.051 177.317 176.300 -0.057 0.000 1.000 196 R CA 0.468 56.540 56.100 -0.047 0.000 1.023 196 R CB -0.252 30.026 30.300 -0.036 0.000 0.908 196 R HN 0.325 nan 8.270 nan 0.000 0.473 197 D N -0.876 119.475 120.400 -0.082 0.000 2.349 197 D HA 0.081 4.720 4.640 -0.003 0.000 0.214 197 D C 1.209 177.410 176.300 -0.166 0.000 1.063 197 D CA 0.191 54.127 54.000 -0.106 0.000 0.847 197 D CB 0.246 40.980 40.800 -0.111 0.000 0.933 197 D HN 0.143 nan 8.370 nan 0.000 0.513 198 L N 0.444 121.569 121.223 -0.163 0.000 2.156 198 L HA -0.020 4.318 4.340 -0.003 0.000 0.208 198 L C 2.342 179.169 176.870 -0.073 0.000 1.095 198 L CA 0.744 55.461 54.840 -0.206 0.000 0.770 198 L CB -0.331 41.691 42.059 -0.061 0.000 0.914 198 L HN 0.020 nan 8.230 nan 0.000 0.439 199 A N 0.192 122.997 122.820 -0.025 0.000 2.024 199 A HA -0.194 4.125 4.320 -0.003 0.000 0.220 199 A C 2.212 179.820 177.584 0.039 0.000 1.164 199 A CA 2.173 54.223 52.037 0.023 0.000 0.643 199 A CB -0.730 18.275 19.000 0.008 0.000 0.806 199 A HN 0.510 nan 8.150 nan 0.000 0.451 200 T N -3.610 110.941 114.554 -0.005 0.000 3.069 200 T HA 0.359 4.707 4.350 -0.003 0.000 0.252 200 T C 0.562 175.270 174.700 0.013 0.000 1.053 200 T CA -0.365 61.742 62.100 0.013 0.000 0.964 200 T CB -0.270 68.593 68.868 -0.009 0.000 1.005 200 T HN 0.117 nan 8.240 nan 0.000 0.532 201 M N 4.260 123.839 119.600 -0.035 0.000 2.248 201 M HA 0.213 4.692 4.480 -0.003 0.000 0.345 201 M C 0.863 177.287 176.300 0.207 0.000 1.243 201 M CA 0.214 55.488 55.300 -0.043 0.000 1.090 201 M CB 0.283 32.640 32.600 -0.405 0.000 1.683 201 M HN 0.446 nan 8.290 nan 0.000 0.450 202 T N 0.912 115.574 114.554 0.180 0.000 2.902 202 T HA 0.398 4.746 4.350 -0.003 0.000 0.280 202 T C -1.978 172.851 174.700 0.214 0.000 0.992 202 T CA -1.708 60.485 62.100 0.154 0.000 1.015 202 T CB 1.035 69.940 68.868 0.061 0.000 1.044 202 T HN 0.350 nan 8.240 nan 0.000 0.520 203 P HA -0.105 nan 4.420 nan 0.000 0.215 203 P C 0.991 178.330 177.300 0.064 0.000 1.157 203 P CA 1.132 64.132 63.100 -0.166 0.000 0.874 203 P CB -0.029 31.453 31.700 -0.364 0.000 0.790 204 D N -0.993 119.428 120.400 0.036 0.000 2.144 204 D HA -0.162 4.477 4.640 -0.003 0.000 0.199 204 D C 2.112 178.460 176.300 0.080 0.000 0.984 204 D CA 1.114 55.143 54.000 0.049 0.000 0.834 204 D CB -0.576 40.241 40.800 0.028 0.000 0.955 204 D HN 0.312 nan 8.370 nan 0.000 0.465 205 Q N -0.040 119.836 119.800 0.126 0.000 2.119 205 Q HA -0.019 4.319 4.340 -0.003 0.000 0.201 205 Q C 2.135 178.216 176.000 0.136 0.000 0.972 205 Q CA 1.320 57.222 55.803 0.165 0.000 0.847 205 Q CB -0.062 28.812 28.738 0.226 0.000 0.903 205 Q HN 0.228 nan 8.270 nan 0.000 0.433 206 A N -0.225 122.727 122.820 0.221 0.000 2.014 206 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 206 A C 2.017 179.572 177.584 -0.049 0.000 1.163 206 A CA 0.844 52.874 52.037 -0.011 0.000 0.652 206 A CB -0.412 18.793 19.000 0.341 0.000 0.808 206 A HN 0.455 nan 8.150 nan 0.000 0.449 207 C N -0.947 118.392 119.300 0.065 0.000 2.618 207 C HA 0.202 4.661 4.460 -0.003 0.000 0.264 207 C C 1.532 176.546 174.990 0.040 0.000 1.334 207 C CA -0.285 58.773 59.018 0.066 0.000 1.731 207 C CB -1.419 26.370 27.740 0.082 0.000 1.852 207 C HN 0.472 nan 8.230 nan 0.000 0.566 208 R N 1.523 122.020 120.500 -0.005 0.000 3.266 208 R HA 0.065 4.403 4.340 -0.003 0.000 0.224 208 R C 0.141 176.430 176.300 -0.017 0.000 1.525 208 R CA -0.185 55.917 56.100 0.003 0.000 1.364 208 R CB -0.558 29.739 30.300 -0.004 0.000 1.276 208 R HN 0.541 nan 8.270 nan 0.000 0.660 209 H N 4.031 123.077 119.070 -0.039 0.000 2.848 209 H HA 0.049 4.604 4.556 -0.002 0.000 0.341 209 H C -1.459 173.855 175.328 -0.023 0.000 1.060 209 H CA -1.462 54.569 56.048 -0.028 0.000 1.444 209 H CB 1.624 31.415 29.762 0.048 0.000 1.446 209 H HN 0.389 nan 8.280 nan 0.000 0.583 210 P HA -0.094 nan 4.420 nan 0.000 0.222 210 P C 0.319 177.682 177.300 0.104 0.000 1.147 210 P CA 1.084 64.205 63.100 0.035 0.000 0.790 210 P CB 0.803 32.464 31.700 -0.064 0.000 0.780 211 N N -2.421 116.458 118.700 0.297 0.000 2.430 211 N HA 0.044 4.783 4.740 -0.003 0.000 0.235 211 N C -0.107 175.212 175.510 -0.318 0.000 1.108 211 N CA 0.347 53.349 53.050 -0.079 0.000 0.834 211 N CB 0.073 38.464 38.487 -0.159 0.000 1.430 211 N HN 0.167 nan 8.380 nan 0.000 0.463 212 W N 1.270 122.453 121.300 -0.196 0.000 2.587 212 W HA 0.502 5.160 4.660 -0.003 0.000 0.324 212 W C 0.215 176.629 176.519 -0.175 0.000 1.040 212 W CA -0.688 56.491 57.345 -0.276 0.000 1.222 212 W CB 1.466 30.634 29.460 -0.485 0.000 1.381 212 W HN -0.267 nan 8.180 nan 0.000 0.483 213 S N 5.206 120.985 115.700 0.131 0.000 2.411 213 S HA 0.693 5.161 4.470 -0.003 0.000 0.294 213 S C -0.352 174.295 174.600 0.077 0.000 1.115 213 S CA -0.270 57.981 58.200 0.086 0.000 1.071 213 S CB -0.383 62.851 63.200 0.056 0.000 0.967 213 S HN 0.487 nan 8.310 nan 0.000 0.488 214 M N 3.243 122.873 119.600 0.049 0.000 2.744 214 M HA 0.530 5.009 4.480 -0.003 0.000 0.283 214 M C 0.762 177.072 176.300 0.016 0.000 1.275 214 M CA -1.134 54.173 55.300 0.012 0.000 0.796 214 M CB 1.043 33.621 32.600 -0.037 0.000 1.739 214 M HN 0.615 nan 8.290 nan 0.000 0.454 215 G N 0.126 108.926 108.800 -0.000 0.000 2.664 215 G HA2 0.155 4.113 3.960 -0.003 0.000 0.242 215 G HA3 0.155 4.113 3.960 -0.003 0.000 0.242 215 G C 0.453 175.369 174.900 0.026 0.000 1.225 215 G CA -0.341 44.764 45.100 0.008 0.000 0.849 215 G HN 0.742 nan 8.290 nan 0.000 0.581 216 R N -0.043 120.477 120.500 0.035 0.000 2.075 216 R HA -0.045 4.294 4.340 -0.003 0.000 0.232 216 R C 2.459 178.806 176.300 0.078 0.000 1.126 216 R CA 0.942 57.076 56.100 0.057 0.000 0.963 216 R CB -0.202 30.127 30.300 0.048 0.000 0.858 216 R HN 0.459 nan 8.270 nan 0.000 0.435 217 K N 1.615 122.050 120.400 0.058 0.000 2.002 217 K HA -0.115 4.204 4.320 -0.003 0.000 0.209 217 K C 2.012 178.647 176.600 0.058 0.000 1.048 217 K CA 1.213 57.539 56.287 0.065 0.000 0.930 217 K CB -0.391 32.131 32.500 0.037 0.000 0.714 217 K HN 0.163 nan 8.250 nan 0.000 0.438 218 I N 1.003 121.588 120.570 0.025 0.000 2.361 218 I HA -0.247 3.922 4.170 -0.003 0.000 0.251 218 I C 1.739 177.882 176.117 0.044 0.000 1.133 218 I CA 1.038 62.342 61.300 0.007 0.000 1.413 218 I CB 0.027 37.998 38.000 -0.047 0.000 1.073 218 I HN 0.087 nan 8.210 nan 0.000 0.424 219 S N 0.061 115.803 115.700 0.070 0.000 2.368 219 S HA -0.140 4.329 4.470 -0.003 0.000 0.225 219 S C 1.901 176.574 174.600 0.121 0.000 1.030 219 S CA 1.426 59.696 58.200 0.116 0.000 0.999 219 S CB -0.196 63.069 63.200 0.108 0.000 0.844 219 S HN 0.360 nan 8.310 nan 0.000 0.459 220 V N 2.257 122.263 119.914 0.153 0.000 2.427 220 V HA -0.144 3.974 4.120 -0.003 0.000 0.248 220 V C 1.989 178.184 176.094 0.169 0.000 1.051 220 V CA 1.636 64.070 62.300 0.223 0.000 1.048 220 V CB -0.692 31.320 31.823 0.316 0.000 0.666 220 V HN 0.340 nan 8.190 nan 0.000 0.456 221 D N 0.148 120.611 120.400 0.106 0.000 2.149 221 D HA -0.124 4.515 4.640 -0.003 0.000 0.198 221 D C 2.417 178.749 176.300 0.054 0.000 0.990 221 D CA 1.594 55.632 54.000 0.063 0.000 0.839 221 D CB -0.179 40.639 40.800 0.029 0.000 0.948 221 D HN 0.365 nan 8.370 nan 0.000 0.460 222 S N -0.047 115.692 115.700 0.064 0.000 2.428 222 S HA -0.037 4.431 4.470 -0.003 0.000 0.230 222 S C 2.004 176.597 174.600 -0.011 0.000 1.014 222 S CA 0.790 59.018 58.200 0.047 0.000 0.957 222 S CB 0.024 63.336 63.200 0.186 0.000 0.784 222 S HN 0.355 nan 8.310 nan 0.000 0.499 223 A N 1.552 124.389 122.820 0.029 0.000 1.929 223 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 223 A C 2.330 180.150 177.584 0.393 0.000 1.176 223 A CA 1.823 53.891 52.037 0.053 0.000 0.628 223 A CB -1.001 17.957 19.000 -0.069 0.000 0.816 223 A HN 0.592 nan 8.150 nan 0.000 0.444 224 T N -4.565 110.188 114.554 0.331 0.000 3.100 224 T HA 0.210 4.558 4.350 -0.003 0.000 0.253 224 T C 0.914 175.718 174.700 0.175 0.000 1.118 224 T CA 0.732 62.993 62.100 0.269 0.000 1.058 224 T CB -0.442 68.441 68.868 0.025 0.000 0.953 224 T HN 0.427 nan 8.240 nan 0.000 0.515 225 M N -1.202 118.398 119.600 0.001 0.000 2.856 225 M HA -0.236 4.242 4.480 -0.003 0.000 0.189 225 M C 1.131 177.406 176.300 -0.042 0.000 0.612 225 M CA 0.830 56.047 55.300 -0.137 0.000 0.673 225 M CB -1.606 30.730 32.600 -0.439 0.000 2.440 225 M HN 0.413 nan 8.290 nan 0.000 0.437 226 M N 1.053 120.654 119.600 0.002 0.000 2.213 226 M HA -0.116 4.362 4.480 -0.003 0.000 0.263 226 M C 1.243 177.541 176.300 -0.003 0.000 1.062 226 M CA 2.733 58.035 55.300 0.004 0.000 1.105 226 M CB -0.462 32.141 32.600 0.005 0.000 1.385 226 M HN 0.432 nan 8.290 nan 0.000 0.417 227 N N -0.032 118.663 118.700 -0.008 0.000 2.069 227 N HA -0.218 4.521 4.740 -0.003 0.000 0.191 227 N C 1.621 177.127 175.510 -0.007 0.000 1.031 227 N CA 1.652 54.693 53.050 -0.015 0.000 0.852 227 N CB -0.167 38.309 38.487 -0.020 0.000 1.018 227 N HN 0.210 nan 8.380 nan 0.000 0.423 228 K N -0.129 120.262 120.400 -0.014 0.000 2.097 228 K HA 0.084 4.402 4.320 -0.003 0.000 0.206 228 K C 1.858 178.486 176.600 0.046 0.000 1.049 228 K CA 1.330 57.621 56.287 0.007 0.000 0.933 228 K CB -1.013 31.466 32.500 -0.035 0.000 0.717 228 K HN 0.325 nan 8.250 nan 0.000 0.442 229 G N 0.524 109.337 108.800 0.022 0.000 2.421 229 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.216 229 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.216 229 G C 1.475 176.409 174.900 0.057 0.000 1.171 229 G CA 0.922 46.040 45.100 0.031 0.000 0.775 229 G HN 0.283 nan 8.290 nan 0.000 0.543 230 L N 0.056 121.293 121.223 0.024 0.000 2.083 230 L HA -0.039 4.299 4.340 -0.003 0.000 0.209 230 L C 2.836 179.711 176.870 0.008 0.000 1.083 230 L CA 1.148 55.987 54.840 -0.003 0.000 0.752 230 L CB -0.418 41.624 42.059 -0.028 0.000 0.899 230 L HN 0.293 nan 8.230 nan 0.000 0.433 231 E N -0.798 119.442 120.200 0.066 0.000 2.150 231 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 231 E C 1.972 178.704 176.600 0.220 0.000 0.985 231 E CA 1.077 57.595 56.400 0.196 0.000 0.814 231 E CB -0.103 29.739 29.700 0.237 0.000 0.752 231 E HN 0.462 nan 8.360 nan 0.000 0.466 232 Y N 1.339 121.632 120.300 -0.012 0.000 2.145 232 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 232 Y C 1.948 177.719 175.900 -0.215 0.000 1.145 232 Y CA 1.521 59.573 58.100 -0.080 0.000 1.148 232 Y CB -0.110 38.302 38.460 -0.079 0.000 0.981 232 Y HN -0.084 nan 8.280 nan 0.000 0.507 233 I N 0.428 120.870 120.570 -0.213 0.000 2.179 233 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 233 I C 2.556 178.438 176.117 -0.393 0.000 1.088 233 I CA 1.919 62.824 61.300 -0.658 0.000 1.357 233 I CB -0.562 37.143 38.000 -0.490 0.000 1.051 233 I HN 0.341 nan 8.210 nan 0.000 0.409 234 E N 1.363 121.487 120.200 -0.126 0.000 2.085 234 E HA -0.287 4.061 4.350 -0.003 0.000 0.194 234 E C 2.248 178.841 176.600 -0.012 0.000 0.994 234 E CA 1.554 57.916 56.400 -0.064 0.000 0.801 234 E CB -0.046 29.523 29.700 -0.219 0.000 0.743 234 E HN 0.505 nan 8.360 nan 0.000 0.453 235 A N 1.106 123.979 122.820 0.089 0.000 1.930 235 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 235 A C 2.164 179.722 177.584 -0.044 0.000 1.175 235 A CA 1.300 53.417 52.037 0.133 0.000 0.627 235 A CB -0.392 18.652 19.000 0.073 0.000 0.815 235 A HN 0.179 nan 8.150 nan 0.000 0.443 236 R N -1.734 118.587 120.500 -0.299 0.000 2.092 236 R HA -0.170 4.169 4.340 -0.003 0.000 0.231 236 R C 2.032 178.160 176.300 -0.287 0.000 1.119 236 R CA 1.562 57.446 56.100 -0.359 0.000 0.970 236 R CB -0.305 29.655 30.300 -0.567 0.000 0.864 236 R HN 0.790 nan 8.270 nan 0.000 0.440 237 W N 0.807 122.011 121.300 -0.160 0.000 2.379 237 W HA -0.076 4.582 4.660 -0.003 0.000 0.307 237 W C 2.002 178.375 176.519 -0.244 0.000 1.200 237 W CA 0.268 57.521 57.345 -0.153 0.000 1.297 237 W CB -0.285 29.086 29.460 -0.148 0.000 1.140 237 W HN -0.003 nan 8.180 nan 0.000 0.507 238 L N -1.360 119.772 121.223 -0.153 0.000 2.093 238 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 238 L C 1.439 177.990 176.870 -0.532 0.000 1.085 238 L CA 1.305 55.852 54.840 -0.489 0.000 0.755 238 L CB -0.531 40.937 42.059 -0.985 0.000 0.904 238 L HN 0.021 nan 8.230 nan 0.000 0.435 239 F N -1.871 118.091 119.950 0.021 0.000 2.661 239 F HA 0.218 4.743 4.527 -0.003 0.000 0.306 239 F C 0.756 176.526 175.800 -0.050 0.000 1.094 239 F CA -0.515 57.476 58.000 -0.014 0.000 1.254 239 F CB 0.010 38.986 39.000 -0.040 0.000 1.040 239 F HN 0.020 nan 8.300 nan 0.000 0.562 240 N N 1.689 120.404 118.700 0.025 0.000 2.738 240 N HA -0.210 4.529 4.740 -0.003 0.000 0.249 240 N C -0.642 174.851 175.510 -0.029 0.000 1.047 240 N CA 0.566 53.597 53.050 -0.030 0.000 0.707 240 N CB -0.872 37.597 38.487 -0.029 0.000 0.937 240 N HN 0.367 nan 8.380 nan 0.000 0.545 241 A N 0.025 122.812 122.820 -0.054 0.000 2.317 241 A HA 0.707 5.025 4.320 -0.003 0.000 0.327 241 A C 0.688 178.206 177.584 -0.110 0.000 1.178 241 A CA 0.106 52.100 52.037 -0.070 0.000 0.817 241 A CB 0.909 19.869 19.000 -0.067 0.000 1.189 241 A HN 0.734 nan 8.150 nan 0.000 0.489 242 S N 1.381 117.034 115.700 -0.078 0.000 2.661 242 S HA 0.533 5.001 4.470 -0.003 0.000 0.265 242 S C 1.369 175.945 174.600 -0.039 0.000 1.225 242 S CA -0.003 58.160 58.200 -0.061 0.000 0.986 242 S CB 0.944 64.121 63.200 -0.039 0.000 1.008 242 S HN 1.654 nan 8.310 nan 0.000 0.565 243 A N 1.197 124.028 122.820 0.018 0.000 1.933 243 A HA -0.047 4.271 4.320 -0.003 0.000 0.218 243 A C 2.377 180.002 177.584 0.070 0.000 1.175 243 A CA 1.984 54.083 52.037 0.102 0.000 0.628 243 A CB -1.626 17.448 19.000 0.124 0.000 0.814 243 A HN 1.328 nan 8.150 nan 0.000 0.444 244 S N -0.922 114.793 115.700 0.025 0.000 2.522 244 S HA -0.071 4.397 4.470 -0.003 0.000 0.227 244 S C 1.405 176.003 174.600 -0.004 0.000 0.986 244 S CA 0.978 59.186 58.200 0.013 0.000 0.929 244 S CB -0.245 62.955 63.200 0.000 0.000 0.769 244 S HN 0.687 nan 8.310 nan 0.000 0.529 245 Q N 0.143 119.932 119.800 -0.019 0.000 2.280 245 Q HA 0.349 4.687 4.340 -0.003 0.000 0.201 245 Q C -0.471 175.499 176.000 -0.050 0.000 0.890 245 Q CA 0.070 55.846 55.803 -0.045 0.000 0.947 245 Q CB 0.252 28.954 28.738 -0.059 0.000 1.081 245 Q HN 0.480 nan 8.270 nan 0.000 0.502 246 M N 0.803 120.397 119.600 -0.010 0.000 2.456 246 M HA 0.405 4.884 4.480 -0.003 0.000 0.324 246 M C -0.778 175.571 176.300 0.081 0.000 1.124 246 M CA -0.123 55.189 55.300 0.019 0.000 0.959 246 M CB 1.851 34.470 32.600 0.033 0.000 1.692 246 M HN -0.029 nan 8.290 nan 0.000 0.444 247 E N 1.448 121.686 120.200 0.063 0.000 2.272 247 E HA 0.604 4.952 4.350 -0.003 0.000 0.269 247 E C -1.320 175.334 176.600 0.088 0.000 0.877 247 E CA -0.811 55.633 56.400 0.072 0.000 0.755 247 E CB 3.093 32.805 29.700 0.020 0.000 1.192 247 E HN 0.335 nan 8.360 nan 0.000 0.422 248 V N 3.834 123.815 119.914 0.112 0.000 2.398 248 V HA 0.415 4.534 4.120 -0.003 0.000 0.286 248 V C -0.325 175.807 176.094 0.063 0.000 1.026 248 V CA -0.663 61.692 62.300 0.091 0.000 0.868 248 V CB 1.274 33.157 31.823 0.101 0.000 0.982 248 V HN 0.553 nan 8.190 nan 0.000 0.443 249 L N 5.348 126.609 121.223 0.064 0.000 2.381 249 L HA 0.558 4.896 4.340 -0.003 0.000 0.274 249 L C -0.894 176.053 176.870 0.128 0.000 0.988 249 L CA -0.737 54.160 54.840 0.096 0.000 0.824 249 L CB 1.923 44.047 42.059 0.108 0.000 1.263 249 L HN 0.451 nan 8.230 nan 0.000 0.410 250 I N 4.063 124.704 120.570 0.118 0.000 2.496 250 I HA 0.141 4.309 4.170 -0.003 0.000 0.285 250 I C 0.192 176.441 176.117 0.220 0.000 1.080 250 I CA 0.210 61.579 61.300 0.115 0.000 1.404 250 I CB 0.429 38.460 38.000 0.052 0.000 1.403 250 I HN 0.541 nan 8.210 nan 0.000 0.539 251 H N 8.213 127.324 119.070 0.069 0.000 2.808 251 H HA 0.268 4.822 4.556 -0.003 0.000 0.268 251 H C -2.234 173.079 175.328 -0.025 0.000 1.306 251 H CA -1.467 54.579 56.048 -0.002 0.000 1.565 251 H CB 1.973 31.798 29.762 0.106 0.000 1.632 251 H HN 0.251 nan 8.280 nan 0.000 0.525 252 P HA -0.131 nan 4.420 nan 0.000 0.221 252 P C 0.963 178.111 177.300 -0.253 0.000 1.145 252 P CA 1.085 64.060 63.100 -0.208 0.000 0.795 252 P CB 0.429 32.023 31.700 -0.176 0.000 0.775 253 Q N -1.547 117.952 119.800 -0.502 0.000 2.331 253 Q HA 0.117 4.455 4.340 -0.003 0.000 0.203 253 Q C 0.850 176.756 176.000 -0.157 0.000 0.944 253 Q CA 0.437 56.035 55.803 -0.341 0.000 0.892 253 Q CB -0.606 27.903 28.738 -0.381 0.000 0.983 253 Q HN -0.030 nan 8.270 nan 0.000 0.482 254 S N -1.046 114.645 115.700 -0.016 0.000 3.641 254 S HA -0.155 4.313 4.470 -0.003 0.000 0.346 254 S C 0.834 175.654 174.600 0.366 0.000 1.074 254 S CA 0.523 58.913 58.200 0.317 0.000 1.026 254 S CB -1.702 61.635 63.200 0.228 0.000 0.908 254 S HN 0.252 nan 8.310 nan 0.000 0.479 255 V N -0.139 120.020 119.914 0.408 0.000 2.436 255 V HA 0.157 4.276 4.120 -0.003 0.000 0.240 255 V C 1.151 177.259 176.094 0.024 0.000 1.040 255 V CA 1.062 63.477 62.300 0.192 0.000 1.052 255 V CB -0.054 31.835 31.823 0.111 0.000 0.707 255 V HN 0.608 nan 8.190 nan 0.000 0.469 256 I N 0.739 121.364 120.570 0.092 0.000 2.452 256 I HA 0.058 4.226 4.170 -0.003 0.000 0.287 256 I C 1.204 177.403 176.117 0.135 0.000 1.079 256 I CA 0.459 61.711 61.300 -0.079 0.000 1.387 256 I CB 0.402 38.274 38.000 -0.214 0.000 1.404 256 I HN 0.351 nan 8.210 nan 0.000 0.522 257 H N 3.221 122.340 119.070 0.083 0.000 2.562 257 H HA 0.258 4.812 4.556 -0.003 0.000 0.267 257 H C 0.283 175.642 175.328 0.052 0.000 0.959 257 H CA -0.261 55.864 56.048 0.128 0.000 1.204 257 H CB 0.604 30.462 29.762 0.159 0.000 1.430 257 H HN 0.648 nan 8.280 nan 0.000 0.545 258 S N -0.533 115.234 115.700 0.111 0.000 2.708 258 S HA 0.204 4.672 4.470 -0.003 0.000 0.274 258 S C -1.570 173.011 174.600 -0.032 0.000 0.927 258 S CA -0.847 57.360 58.200 0.011 0.000 1.002 258 S CB 0.892 64.070 63.200 -0.038 0.000 1.265 258 S HN 0.155 nan 8.310 nan 0.000 0.457 259 M N 0.949 120.504 119.600 -0.077 0.000 2.683 259 M HA 0.733 5.212 4.480 -0.003 0.000 0.274 259 M C -1.615 174.606 176.300 -0.131 0.000 1.272 259 M CA -0.923 54.328 55.300 -0.083 0.000 0.833 259 M CB 2.074 34.628 32.600 -0.077 0.000 1.708 259 M HN 0.347 nan 8.290 nan 0.000 0.463 260 V N 1.285 121.132 119.914 -0.111 0.000 2.577 260 V HA 0.506 4.624 4.120 -0.003 0.000 0.303 260 V C -0.605 175.379 176.094 -0.183 0.000 1.042 260 V CA -0.739 61.436 62.300 -0.208 0.000 0.872 260 V CB 2.062 33.731 31.823 -0.257 0.000 0.998 260 V HN 0.732 nan 8.190 nan 0.000 0.423 261 R N 3.022 123.373 120.500 -0.248 0.000 2.410 261 R HA 0.594 4.933 4.340 -0.003 0.000 0.288 261 R C -1.421 174.682 176.300 -0.327 0.000 1.051 261 R CA -0.339 55.662 56.100 -0.165 0.000 1.021 261 R CB 1.270 31.495 30.300 -0.125 0.000 1.032 261 R HN 0.612 nan 8.270 nan 0.000 0.481 262 Y N 0.073 120.343 120.300 -0.051 0.000 2.587 262 Y HA 0.079 4.628 4.550 -0.002 0.000 0.337 262 Y C 1.504 177.385 175.900 -0.033 0.000 1.065 262 Y CA -0.632 57.444 58.100 -0.041 0.000 1.126 262 Y CB 1.439 39.876 38.460 -0.038 0.000 1.279 262 Y HN 0.543 nan 8.280 nan 0.000 0.489 263 Q N 0.580 120.463 119.800 0.138 0.000 2.181 263 Q HA -0.206 4.132 4.340 -0.003 0.000 0.205 263 Q C 0.672 176.704 176.000 0.053 0.000 0.980 263 Q CA 2.160 58.001 55.803 0.063 0.000 0.862 263 Q CB 0.006 28.777 28.738 0.055 0.000 0.905 263 Q HN 0.893 nan 8.270 nan 0.000 0.429 264 D N -2.358 118.082 120.400 0.067 0.000 2.349 264 D HA 0.072 4.710 4.640 -0.003 0.000 0.224 264 D C 1.065 177.381 176.300 0.027 0.000 1.029 264 D CA 0.876 54.896 54.000 0.034 0.000 0.879 264 D CB 0.281 41.092 40.800 0.018 0.000 0.906 264 D HN 0.391 nan 8.370 nan 0.000 0.528 265 G N -0.730 108.095 108.800 0.041 0.000 2.218 265 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 265 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 265 G C 0.392 175.312 174.900 0.034 0.000 0.994 265 G CA 0.018 45.133 45.100 0.025 0.000 0.637 265 G HN 0.372 nan 8.290 nan 0.000 0.505 266 S N -0.052 115.682 115.700 0.057 0.000 2.560 266 S HA 0.466 4.935 4.470 -0.003 0.000 0.284 266 S C 0.311 174.985 174.600 0.123 0.000 1.327 266 S CA 0.248 58.480 58.200 0.053 0.000 1.055 266 S CB 1.942 65.138 63.200 -0.007 0.000 0.868 266 S HN 0.862 nan 8.310 nan 0.000 0.506 267 V N 4.724 124.680 119.914 0.071 0.000 2.444 267 V HA 0.395 4.514 4.120 -0.003 0.000 0.294 267 V C -0.276 175.860 176.094 0.069 0.000 1.022 267 V CA -0.609 61.735 62.300 0.073 0.000 0.850 267 V CB 1.200 33.016 31.823 -0.012 0.000 0.992 267 V HN 0.689 nan 8.190 nan 0.000 0.426 268 L N 4.195 125.497 121.223 0.133 0.000 2.322 268 L HA 0.948 5.286 4.340 -0.003 0.000 0.279 268 L C 0.228 177.122 176.870 0.039 0.000 1.036 268 L CA -0.352 54.538 54.840 0.084 0.000 0.807 268 L CB 1.746 43.886 42.059 0.135 0.000 1.226 268 L HN 0.768 nan 8.230 nan 0.000 0.433 269 A N 2.638 125.469 122.820 0.019 0.000 2.556 269 A HA 0.619 4.937 4.320 -0.003 0.000 0.294 269 A C -1.531 176.061 177.584 0.013 0.000 1.091 269 A CA -0.544 51.495 52.037 0.004 0.000 0.704 269 A CB 2.327 21.323 19.000 -0.007 0.000 1.300 269 A HN 0.586 nan 8.150 nan 0.000 0.406 270 Q N 0.907 120.711 119.800 0.008 0.000 2.333 270 Q HA 0.664 5.003 4.340 -0.003 0.000 0.267 270 Q C -2.005 173.941 176.000 -0.089 0.000 1.012 270 Q CA -0.442 55.364 55.803 0.004 0.000 0.824 270 Q CB 1.458 30.220 28.738 0.040 0.000 1.290 270 Q HN 0.634 nan 8.270 nan 0.000 0.449 271 L N 1.394 122.542 121.223 -0.125 0.000 2.301 271 L HA 0.956 5.294 4.340 -0.003 0.000 0.264 271 L C 0.292 176.976 176.870 -0.309 0.000 1.016 271 L CA -0.340 54.316 54.840 -0.307 0.000 0.821 271 L CB 2.248 44.269 42.059 -0.062 0.000 1.346 271 L HN 0.817 nan 8.230 nan 0.000 0.429 272 G N -0.845 107.703 108.800 -0.420 0.000 2.313 272 G HA2 0.285 4.244 3.960 -0.003 0.000 0.296 272 G HA3 0.285 4.244 3.960 -0.003 0.000 0.296 272 G C -1.596 173.273 174.900 -0.051 0.000 1.356 272 G CA -0.812 44.205 45.100 -0.138 0.000 0.833 272 G HN 0.280 nan 8.290 nan 0.000 0.552 273 E N 0.916 121.095 120.200 -0.035 0.000 2.437 273 E HA 0.181 4.529 4.350 -0.003 0.000 0.263 273 E C -1.885 174.662 176.600 -0.088 0.000 1.030 273 E CA -0.886 55.466 56.400 -0.080 0.000 0.934 273 E CB 1.046 30.699 29.700 -0.078 0.000 0.943 273 E HN 0.232 nan 8.360 nan 0.000 0.444 274 P HA 0.133 nan 4.420 nan 0.000 0.244 274 P C -0.751 176.188 177.300 -0.600 0.000 1.769 274 P CA 0.209 62.646 63.100 -1.104 0.000 1.102 274 P CB 0.178 31.005 31.700 -1.455 0.000 1.937 275 D N 3.295 123.664 120.400 -0.052 0.000 2.763 275 D HA 0.152 4.790 4.640 -0.003 0.000 0.235 275 D C 1.064 177.525 176.300 0.268 0.000 1.334 275 D CA -0.395 53.689 54.000 0.139 0.000 0.950 275 D CB 1.503 42.329 40.800 0.043 0.000 1.433 275 D HN -0.115 nan 8.370 nan 0.000 0.580 276 M N 2.552 122.312 119.600 0.268 0.000 2.549 276 M HA -0.027 4.452 4.480 -0.003 0.000 0.260 276 M C 1.646 177.993 176.300 0.077 0.000 1.076 276 M CA 0.863 56.245 55.300 0.137 0.000 1.090 276 M CB -0.538 32.085 32.600 0.038 0.000 1.418 276 M HN 0.354 nan 8.290 nan 0.000 0.486 277 R N -0.818 119.729 120.500 0.077 0.000 2.159 277 R HA -0.095 4.243 4.340 -0.003 0.000 0.237 277 R C 2.177 178.512 176.300 0.060 0.000 1.131 277 R CA 1.674 57.804 56.100 0.050 0.000 0.982 277 R CB -0.788 29.541 30.300 0.047 0.000 0.868 277 R HN 0.320 nan 8.270 nan 0.000 0.453 278 T N 1.531 116.140 114.554 0.092 0.000 2.614 278 T HA -0.079 4.270 4.350 -0.003 0.000 0.263 278 T C -0.988 173.789 174.700 0.127 0.000 1.055 278 T CA 1.474 63.642 62.100 0.113 0.000 1.162 278 T CB -0.899 68.055 68.868 0.143 0.000 0.863 278 T HN 0.230 nan 8.240 nan 0.000 0.414 279 P HA 0.017 nan 4.420 nan 0.000 0.217 279 P C 1.527 178.872 177.300 0.074 0.000 1.150 279 P CA 1.051 64.202 63.100 0.084 0.000 0.832 279 P CB -0.256 31.460 31.700 0.027 0.000 0.787 280 I N 0.330 120.917 120.570 0.029 0.000 2.179 280 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 280 I C 2.625 178.734 176.117 -0.013 0.000 1.088 280 I CA 1.679 62.968 61.300 -0.018 0.000 1.357 280 I CB -0.895 37.077 38.000 -0.047 0.000 1.051 280 I HN -0.089 nan 8.210 nan 0.000 0.409 281 A N -0.156 122.676 122.820 0.020 0.000 1.972 281 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 281 A C 2.333 179.971 177.584 0.090 0.000 1.169 281 A CA 1.770 53.825 52.037 0.029 0.000 0.635 281 A CB -1.018 18.016 19.000 0.056 0.000 0.810 281 A HN 0.574 nan 8.150 nan 0.000 0.446 282 H N 0.913 120.016 119.070 0.055 0.000 2.353 282 H HA -0.137 4.418 4.556 -0.003 0.000 0.300 282 H C 2.185 177.576 175.328 0.105 0.000 1.090 282 H CA 2.499 58.609 56.048 0.104 0.000 1.327 282 H CB -0.371 29.454 29.762 0.106 0.000 1.383 282 H HN 0.548 nan 8.280 nan 0.000 0.508 283 T N -1.500 113.112 114.554 0.095 0.000 2.857 283 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 283 T C 2.382 177.087 174.700 0.008 0.000 1.048 283 T CA 1.220 63.308 62.100 -0.021 0.000 1.139 283 T CB -0.438 68.389 68.868 -0.068 0.000 0.874 283 T HN 0.229 nan 8.240 nan 0.000 0.455 284 M N 1.097 120.694 119.600 -0.005 0.000 2.213 284 M HA 0.136 4.615 4.480 -0.003 0.000 0.263 284 M C 2.687 179.132 176.300 0.241 0.000 1.062 284 M CA 1.711 57.017 55.300 0.010 0.000 1.105 284 M CB -0.290 32.110 32.600 -0.334 0.000 1.385 284 M HN 0.510 nan 8.290 nan 0.000 0.417 285 A N -1.335 121.598 122.820 0.188 0.000 2.169 285 A HA -0.002 4.317 4.320 -0.003 0.000 0.210 285 A C 0.386 178.026 177.584 0.093 0.000 1.168 285 A CA -0.497 51.640 52.037 0.167 0.000 0.813 285 A CB -0.443 18.619 19.000 0.105 0.000 0.861 285 A HN 0.601 nan 8.150 nan 0.000 0.481 286 W N 2.675 123.895 121.300 -0.134 0.000 2.391 286 W HA 0.122 4.781 4.660 -0.002 0.000 0.339 286 W C -1.693 174.800 176.519 -0.044 0.000 1.252 286 W CA -0.222 57.029 57.345 -0.158 0.000 1.304 286 W CB 0.755 30.079 29.460 -0.228 0.000 1.179 286 W HN 0.131 nan 8.180 nan 0.000 0.567 287 P HA 0.065 nan 4.420 nan 0.000 0.257 287 P C -0.921 176.185 177.300 -0.324 0.000 1.325 287 P CA 0.406 62.942 63.100 -0.941 0.000 0.850 287 P CB 0.126 31.228 31.700 -0.997 0.000 1.324 288 N N 0.204 118.796 118.700 -0.180 0.000 2.538 288 N HA 0.410 5.149 4.740 -0.003 0.000 0.292 288 N C 0.057 175.547 175.510 -0.033 0.000 1.262 288 N CA -0.768 52.229 53.050 -0.089 0.000 0.976 288 N CB 0.892 39.322 38.487 -0.094 0.000 1.161 288 N HN -0.229 nan 8.380 nan 0.000 0.598 289 R N 0.479 120.972 120.500 -0.011 0.000 2.803 289 R HA 0.625 4.964 4.340 -0.003 0.000 0.276 289 R C -1.077 175.231 176.300 0.012 0.000 0.978 289 R CA -0.776 55.342 56.100 0.029 0.000 0.939 289 R CB 1.543 31.878 30.300 0.059 0.000 1.179 289 R HN 0.493 nan 8.270 nan 0.000 0.472 290 V N -1.176 118.767 119.914 0.049 0.000 3.102 290 V HA 0.508 4.627 4.120 -0.003 0.000 0.312 290 V C -0.223 175.918 176.094 0.078 0.000 1.135 290 V CA -1.324 61.015 62.300 0.065 0.000 1.022 290 V CB 2.113 34.008 31.823 0.119 0.000 1.056 290 V HN 0.739 nan 8.190 nan 0.000 0.436 291 N N 1.765 120.513 118.700 0.080 0.000 2.447 291 N HA 0.153 4.891 4.740 -0.003 0.000 0.263 291 N C 0.993 176.499 175.510 -0.007 0.000 1.226 291 N CA 0.834 53.902 53.050 0.030 0.000 0.906 291 N CB 1.352 39.857 38.487 0.030 0.000 1.060 291 N HN 1.004 nan 8.380 nan 0.000 0.468 292 S N 2.086 117.747 115.700 -0.065 0.000 2.524 292 S HA 0.253 4.721 4.470 -0.003 0.000 0.215 292 S C 1.399 175.837 174.600 -0.271 0.000 0.986 292 S CA 0.241 58.392 58.200 -0.081 0.000 0.911 292 S CB -0.108 63.089 63.200 -0.006 0.000 0.805 292 S HN 0.960 nan 8.310 nan 0.000 0.501 293 G N 0.635 109.144 108.800 -0.484 0.000 2.195 293 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.246 293 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.246 293 G C 0.042 174.847 174.900 -0.158 0.000 0.984 293 G CA -0.018 44.747 45.100 -0.559 0.000 0.633 293 G HN 0.690 nan 8.290 nan 0.000 0.525 294 V N 3.381 123.241 119.914 -0.090 0.000 2.530 294 V HA 0.393 4.511 4.120 -0.003 0.000 0.282 294 V C 1.160 177.240 176.094 -0.023 0.000 1.048 294 V CA -0.013 62.270 62.300 -0.028 0.000 0.997 294 V CB 1.345 33.170 31.823 0.004 0.000 0.987 294 V HN 0.614 nan 8.190 nan 0.000 0.477 295 K N 6.453 126.843 120.400 -0.017 0.000 2.319 295 K HA 0.339 4.657 4.320 -0.003 0.000 0.265 295 K C -2.469 174.123 176.600 -0.013 0.000 1.000 295 K CA -1.257 55.023 56.287 -0.012 0.000 0.943 295 K CB 0.128 32.620 32.500 -0.013 0.000 0.950 295 K HN 0.392 nan 8.250 nan 0.000 0.485 296 P HA -0.000 nan 4.420 nan 0.000 0.271 296 P C -0.135 177.145 177.300 -0.034 0.000 1.216 296 P CA -0.303 62.799 63.100 0.003 0.000 0.771 296 P CB 0.533 32.251 31.700 0.029 0.000 0.864 297 L N 3.036 124.212 121.223 -0.079 0.000 2.513 297 L HA 0.005 4.343 4.340 -0.003 0.000 0.272 297 L C 0.557 177.294 176.870 -0.221 0.000 1.187 297 L CA 0.483 55.189 54.840 -0.224 0.000 0.895 297 L CB 0.034 41.844 42.059 -0.416 0.000 1.147 297 L HN 0.404 nan 8.230 nan 0.000 0.483 298 D N 4.778 125.064 120.400 -0.190 0.000 2.411 298 D HA 0.057 4.695 4.640 -0.003 0.000 0.225 298 D C 0.777 177.007 176.300 -0.116 0.000 1.156 298 D CA -0.207 53.746 54.000 -0.078 0.000 0.874 298 D CB 0.568 41.345 40.800 -0.039 0.000 1.034 298 D HN 0.345 nan 8.370 nan 0.000 0.502 299 F N 1.243 121.189 119.950 -0.007 0.000 2.293 299 F HA -0.132 4.394 4.527 -0.003 0.000 0.300 299 F C 2.553 178.349 175.800 -0.005 0.000 1.086 299 F CA 0.493 58.490 58.000 -0.005 0.000 1.375 299 F CB -0.038 38.962 39.000 -0.001 0.000 1.045 299 F HN 0.463 nan 8.300 nan 0.000 0.516 300 C N -0.519 118.872 119.300 0.152 0.000 2.448 300 C HA -0.080 4.378 4.460 -0.003 0.000 0.280 300 C C 2.491 177.504 174.990 0.039 0.000 1.398 300 C CA 0.480 59.549 59.018 0.085 0.000 1.774 300 C CB -0.968 26.811 27.740 0.065 0.000 1.888 300 C HN 0.368 nan 8.230 nan 0.000 0.519 301 K N 0.260 120.667 120.400 0.012 0.000 2.393 301 K HA 0.182 4.501 4.320 -0.003 0.000 0.193 301 K C 0.320 176.901 176.600 -0.032 0.000 1.026 301 K CA -0.016 56.261 56.287 -0.015 0.000 1.064 301 K CB 0.069 32.550 32.500 -0.031 0.000 0.833 301 K HN 0.448 nan 8.250 nan 0.000 0.521 302 L N 1.840 123.044 121.223 -0.031 0.000 2.426 302 L HA 0.055 4.393 4.340 -0.003 0.000 0.271 302 L C 0.287 177.139 176.870 -0.029 0.000 1.169 302 L CA -0.289 54.522 54.840 -0.048 0.000 0.836 302 L CB 1.327 43.359 42.059 -0.045 0.000 1.112 302 L HN 0.061 nan 8.230 nan 0.000 0.465 303 S N 1.537 117.207 115.700 -0.050 0.000 2.584 303 S HA 0.287 4.756 4.470 -0.003 0.000 0.270 303 S C 0.332 174.907 174.600 -0.042 0.000 1.346 303 S CA -0.765 57.406 58.200 -0.049 0.000 1.018 303 S CB 1.116 64.272 63.200 -0.072 0.000 0.899 303 S HN 0.707 nan 8.310 nan 0.000 0.542 304 A N 2.167 124.965 122.820 -0.037 0.000 2.540 304 A HA 0.252 4.571 4.320 -0.003 0.000 0.239 304 A C 0.003 177.541 177.584 -0.076 0.000 1.061 304 A CA -0.037 51.982 52.037 -0.029 0.000 0.758 304 A CB -0.438 18.549 19.000 -0.023 0.000 0.991 304 A HN 0.740 nan 8.150 nan 0.000 0.502 305 L N 3.143 124.333 121.223 -0.056 0.000 2.265 305 L HA 0.467 4.805 4.340 -0.003 0.000 0.288 305 L C 0.756 177.447 176.870 -0.299 0.000 1.058 305 L CA -0.292 54.460 54.840 -0.147 0.000 0.809 305 L CB 0.909 42.990 42.059 0.037 0.000 1.179 305 L HN 0.919 nan 8.230 nan 0.000 0.429 306 T N -0.763 113.481 114.554 -0.517 0.000 2.916 306 T HA 0.787 5.135 4.350 -0.003 0.000 0.292 306 T C -0.715 173.559 174.700 -0.710 0.000 1.064 306 T CA -0.679 61.149 62.100 -0.453 0.000 1.011 306 T CB 1.893 70.645 68.868 -0.194 0.000 1.152 306 T HN 0.186 nan 8.240 nan 0.000 0.510 307 F N -0.208 119.807 119.950 0.108 0.000 2.601 307 F HA 0.852 5.377 4.527 -0.003 0.000 0.309 307 F C 0.092 175.930 175.800 0.063 0.000 1.089 307 F CA -0.922 57.146 58.000 0.114 0.000 0.940 307 F CB 2.339 41.404 39.000 0.109 0.000 1.273 307 F HN 1.098 nan 8.300 nan 0.000 0.450 308 A N 0.805 123.765 122.820 0.233 0.000 2.606 308 A HA 0.876 5.194 4.320 -0.003 0.000 0.293 308 A C -1.411 176.233 177.584 0.101 0.000 1.082 308 A CA -0.620 51.497 52.037 0.133 0.000 0.685 308 A CB 0.940 19.989 19.000 0.082 0.000 1.284 308 A HN 1.247 nan 8.150 nan 0.000 0.408 309 A N 1.324 124.185 122.820 0.068 0.000 2.407 309 A HA 0.660 4.979 4.320 -0.003 0.000 0.248 309 A C -2.368 175.204 177.584 -0.020 0.000 1.082 309 A CA -1.041 51.019 52.037 0.039 0.000 0.785 309 A CB -0.767 18.265 19.000 0.053 0.000 1.020 309 A HN 0.529 nan 8.150 nan 0.000 0.489 310 P HA 0.106 nan 4.420 nan 0.000 0.268 310 P C -0.818 176.299 177.300 -0.304 0.000 1.205 310 P CA 0.054 62.969 63.100 -0.307 0.000 0.771 310 P CB 0.466 31.744 31.700 -0.705 0.000 0.858 311 D N 2.000 122.328 120.400 -0.121 0.000 2.479 311 D HA 0.077 4.716 4.640 -0.003 0.000 0.218 311 D C 0.412 176.710 176.300 -0.004 0.000 1.131 311 D CA -0.317 53.665 54.000 -0.029 0.000 0.916 311 D CB -0.123 40.689 40.800 0.019 0.000 1.022 311 D HN 0.289 nan 8.370 nan 0.000 0.515 312 Y N 1.095 121.458 120.300 0.105 0.000 2.333 312 Y HA -0.144 4.404 4.550 -0.003 0.000 0.290 312 Y C 1.938 177.870 175.900 0.053 0.000 1.144 312 Y CA 0.662 58.816 58.100 0.090 0.000 1.228 312 Y CB 0.259 38.742 38.460 0.038 0.000 0.985 312 Y HN 0.328 nan 8.280 nan 0.000 0.542 313 D N -0.206 120.278 120.400 0.140 0.000 2.144 313 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 313 D C 2.122 178.403 176.300 -0.032 0.000 0.978 313 D CA 0.914 54.944 54.000 0.051 0.000 0.833 313 D CB -0.272 40.544 40.800 0.028 0.000 0.961 313 D HN 0.278 nan 8.370 nan 0.000 0.470 314 R N -0.434 119.990 120.500 -0.127 0.000 2.148 314 R HA -0.098 4.241 4.340 -0.003 0.000 0.227 314 R C 0.179 176.214 176.300 -0.442 0.000 1.103 314 R CA 0.819 56.702 56.100 -0.362 0.000 0.983 314 R CB 0.106 30.035 30.300 -0.619 0.000 0.874 314 R HN 0.202 nan 8.270 nan 0.000 0.451 315 Y N 0.057 120.376 120.300 0.031 0.000 2.658 315 Y HA 0.313 4.862 4.550 -0.002 0.000 0.362 315 Y C -1.746 174.183 175.900 0.048 0.000 1.017 315 Y CA -2.274 55.845 58.100 0.032 0.000 1.134 315 Y CB 1.669 40.133 38.460 0.007 0.000 1.144 315 Y HN 0.102 nan 8.280 nan 0.000 0.655 316 P HA -0.160 nan 4.420 nan 0.000 0.220 316 P C 1.203 178.552 177.300 0.082 0.000 1.148 316 P CA 1.255 64.409 63.100 0.091 0.000 0.803 316 P CB 0.321 32.039 31.700 0.030 0.000 0.782 317 C N -0.725 118.622 119.300 0.078 0.000 2.425 317 C HA -0.078 4.380 4.460 -0.003 0.000 0.277 317 C C 2.760 177.786 174.990 0.060 0.000 1.280 317 C CA 0.432 59.478 59.018 0.047 0.000 1.744 317 C CB -1.971 25.785 27.740 0.027 0.000 1.989 317 C HN 0.177 nan 8.230 nan 0.000 0.491 318 L N 1.704 122.987 121.223 0.100 0.000 2.017 318 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 318 L C 2.446 179.371 176.870 0.092 0.000 1.073 318 L CA 2.045 56.940 54.840 0.092 0.000 0.745 318 L CB -0.873 41.255 42.059 0.114 0.000 0.894 318 L HN 0.276 nan 8.230 nan 0.000 0.432 319 K N -1.030 119.459 120.400 0.149 0.000 2.026 319 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 319 K C 2.156 178.744 176.600 -0.020 0.000 1.048 319 K CA 1.763 58.065 56.287 0.025 0.000 0.929 319 K CB -0.344 32.181 32.500 0.041 0.000 0.713 319 K HN 0.292 nan 8.250 nan 0.000 0.439 320 L N 0.841 122.071 121.223 0.013 0.000 2.083 320 L HA -0.120 4.218 4.340 -0.003 0.000 0.209 320 L C 2.140 179.019 176.870 0.015 0.000 1.083 320 L CA 2.006 56.851 54.840 0.009 0.000 0.752 320 L CB -0.663 41.404 42.059 0.014 0.000 0.899 320 L HN 0.252 nan 8.230 nan 0.000 0.433 321 A N -0.965 121.864 122.820 0.014 0.000 1.873 321 A HA -0.228 4.090 4.320 -0.003 0.000 0.215 321 A C 2.263 179.870 177.584 0.037 0.000 1.186 321 A CA 2.080 54.135 52.037 0.029 0.000 0.616 321 A CB -0.510 18.499 19.000 0.016 0.000 0.823 321 A HN 0.494 nan 8.150 nan 0.000 0.442 322 M N -0.900 118.664 119.600 -0.060 0.000 2.175 322 M HA -0.147 4.332 4.480 -0.003 0.000 0.264 322 M C 2.026 178.340 176.300 0.023 0.000 1.063 322 M CA 1.562 56.792 55.300 -0.117 0.000 1.119 322 M CB -0.377 32.000 32.600 -0.372 0.000 1.377 322 M HN 0.476 nan 8.290 nan 0.000 0.415 323 E N 0.433 120.630 120.200 -0.006 0.000 2.072 323 E HA -0.138 4.211 4.350 -0.003 0.000 0.191 323 E C 2.143 178.775 176.600 0.053 0.000 0.985 323 E CA 1.198 57.603 56.400 0.008 0.000 0.801 323 E CB -0.136 29.555 29.700 -0.015 0.000 0.750 323 E HN 0.505 nan 8.360 nan 0.000 0.452 324 A N 0.893 123.761 122.820 0.080 0.000 1.933 324 A HA -0.187 4.132 4.320 -0.003 0.000 0.218 324 A C 1.934 179.619 177.584 0.168 0.000 1.175 324 A CA 0.961 53.060 52.037 0.103 0.000 0.628 324 A CB -0.633 18.429 19.000 0.103 0.000 0.814 324 A HN 0.289 nan 8.150 nan 0.000 0.444 325 F N 0.999 120.975 119.950 0.044 0.000 2.171 325 F HA -0.110 4.415 4.527 -0.003 0.000 0.300 325 F C 2.185 178.003 175.800 0.029 0.000 1.090 325 F CA 1.804 59.838 58.000 0.057 0.000 1.293 325 F CB -0.068 38.987 39.000 0.091 0.000 1.013 325 F HN 0.226 nan 8.300 nan 0.000 0.486 326 E N 0.082 120.288 120.200 0.010 0.000 2.106 326 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 326 E C 2.158 178.704 176.600 -0.090 0.000 0.984 326 E CA 1.068 57.413 56.400 -0.091 0.000 0.806 326 E CB -0.545 29.141 29.700 -0.023 0.000 0.750 326 E HN 0.598 nan 8.360 nan 0.000 0.458 327 Q N -0.154 119.625 119.800 -0.035 0.000 2.224 327 Q HA 0.058 4.396 4.340 -0.003 0.000 0.203 327 Q C 0.833 176.814 176.000 -0.033 0.000 0.970 327 Q CA 0.927 56.716 55.803 -0.023 0.000 0.865 327 Q CB 0.249 28.990 28.738 0.005 0.000 0.922 327 Q HN 0.248 nan 8.270 nan 0.000 0.445 328 G N -0.368 108.404 108.800 -0.046 0.000 2.343 328 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.465 328 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.465 328 G C -0.469 174.458 174.900 0.045 0.000 1.282 328 G CA -0.177 44.900 45.100 -0.039 0.000 0.996 328 G HN 0.033 nan 8.290 nan 0.000 0.521 329 Q N -0.262 119.584 119.800 0.077 0.000 2.172 329 Q HA 0.268 4.606 4.340 -0.003 0.000 0.200 329 Q C 2.851 178.909 176.000 0.096 0.000 0.964 329 Q CA 3.128 59.011 55.803 0.134 0.000 0.855 329 Q CB -0.573 28.242 28.738 0.128 0.000 0.918 329 Q HN 1.376 nan 8.270 nan 0.000 0.444 330 A N 0.281 123.138 122.820 0.062 0.000 1.883 330 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 330 A C 2.266 179.881 177.584 0.052 0.000 1.186 330 A CA 1.969 54.034 52.037 0.047 0.000 0.624 330 A CB -1.157 17.861 19.000 0.031 0.000 0.822 330 A HN 0.490 nan 8.150 nan 0.000 0.444 331 A N -1.345 121.508 122.820 0.055 0.000 1.930 331 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 331 A C 2.286 179.918 177.584 0.081 0.000 1.175 331 A CA 2.161 54.232 52.037 0.057 0.000 0.627 331 A CB -1.076 17.953 19.000 0.050 0.000 0.815 331 A HN 0.431 nan 8.150 nan 0.000 0.443 332 T N -0.370 114.257 114.554 0.122 0.000 2.737 332 T HA -0.099 4.249 4.350 -0.003 0.000 0.265 332 T C 2.042 176.807 174.700 0.108 0.000 1.038 332 T CA 1.884 64.080 62.100 0.159 0.000 1.144 332 T CB -0.501 68.538 68.868 0.285 0.000 0.866 332 T HN 0.518 nan 8.240 nan 0.000 0.434 333 T N 2.046 116.655 114.554 0.092 0.000 2.720 333 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 333 T C 2.353 177.078 174.700 0.041 0.000 1.037 333 T CA 1.253 63.387 62.100 0.057 0.000 1.144 333 T CB -0.518 68.378 68.868 0.047 0.000 0.864 333 T HN 0.424 nan 8.240 nan 0.000 0.444 334 A N 1.014 123.860 122.820 0.042 0.000 1.930 334 A HA 0.020 4.339 4.320 -0.003 0.000 0.217 334 A C 2.225 179.827 177.584 0.029 0.000 1.175 334 A CA 1.200 53.255 52.037 0.031 0.000 0.627 334 A CB -0.704 18.313 19.000 0.029 0.000 0.815 334 A HN 0.416 nan 8.150 nan 0.000 0.443 335 L N 0.533 121.778 121.223 0.037 0.000 2.056 335 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 335 L C 1.970 178.855 176.870 0.025 0.000 1.078 335 L CA 2.571 57.431 54.840 0.032 0.000 0.749 335 L CB -0.899 41.185 42.059 0.043 0.000 0.901 335 L HN 0.519 nan 8.230 nan 0.000 0.433 336 N N -0.355 118.362 118.700 0.029 0.000 2.084 336 N HA -0.181 4.558 4.740 -0.003 0.000 0.190 336 N C 1.842 177.359 175.510 0.012 0.000 1.030 336 N CA 1.673 54.733 53.050 0.017 0.000 0.849 336 N CB -0.243 38.252 38.487 0.013 0.000 1.012 336 N HN 0.473 nan 8.380 nan 0.000 0.423 337 A N 0.385 123.214 122.820 0.014 0.000 1.877 337 A HA 0.006 4.325 4.320 -0.003 0.000 0.216 337 A C 2.382 179.974 177.584 0.013 0.000 1.186 337 A CA 1.954 53.998 52.037 0.013 0.000 0.620 337 A CB -1.412 17.596 19.000 0.014 0.000 0.822 337 A HN 0.476 nan 8.150 nan 0.000 0.443 338 A N 0.184 123.013 122.820 0.014 0.000 1.883 338 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 338 A C 1.975 179.566 177.584 0.011 0.000 1.186 338 A CA 2.254 54.298 52.037 0.012 0.000 0.624 338 A CB -0.818 18.188 19.000 0.010 0.000 0.822 338 A HN 0.647 nan 8.150 nan 0.000 0.444 339 N N -0.317 118.388 118.700 0.010 0.000 2.244 339 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 339 N C 1.638 177.160 175.510 0.020 0.000 1.016 339 N CA 1.645 54.700 53.050 0.008 0.000 0.866 339 N CB -0.233 38.257 38.487 0.005 0.000 0.980 339 N HN 0.631 nan 8.380 nan 0.000 0.430 340 E N -0.388 119.824 120.200 0.019 0.000 2.077 340 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 340 E C 1.548 178.167 176.600 0.032 0.000 0.989 340 E CA 0.744 57.158 56.400 0.024 0.000 0.800 340 E CB 0.036 29.745 29.700 0.015 0.000 0.746 340 E HN 0.412 nan 8.360 nan 0.000 0.452 341 I N 1.230 121.817 120.570 0.027 0.000 2.202 341 I HA -0.196 3.973 4.170 -0.003 0.000 0.242 341 I C 2.800 178.943 176.117 0.044 0.000 1.091 341 I CA 1.680 62.998 61.300 0.031 0.000 1.368 341 I CB -1.668 36.346 38.000 0.023 0.000 1.058 341 I HN 0.223 nan 8.210 nan 0.000 0.410 342 T N -1.169 113.409 114.554 0.041 0.000 2.857 342 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 342 T C 2.036 176.797 174.700 0.101 0.000 1.048 342 T CA 0.953 63.084 62.100 0.052 0.000 1.139 342 T CB -0.961 67.915 68.868 0.014 0.000 0.874 342 T HN 0.077 nan 8.240 nan 0.000 0.455 343 V N 2.310 122.283 119.914 0.097 0.000 2.295 343 V HA -0.082 4.037 4.120 -0.003 0.000 0.246 343 V C 3.273 179.483 176.094 0.194 0.000 1.049 343 V CA 1.713 64.115 62.300 0.170 0.000 1.024 343 V CB -1.422 30.476 31.823 0.125 0.000 0.648 343 V HN 0.688 nan 8.190 nan 0.000 0.447 344 A N -0.147 122.741 122.820 0.113 0.000 1.933 344 A HA -0.120 4.199 4.320 -0.003 0.000 0.218 344 A C 2.399 180.027 177.584 0.073 0.000 1.175 344 A CA 2.095 54.179 52.037 0.078 0.000 0.628 344 A CB -0.714 18.315 19.000 0.049 0.000 0.814 344 A HN 0.577 nan 8.150 nan 0.000 0.444 345 A N -1.105 121.770 122.820 0.092 0.000 1.930 345 A HA 0.013 4.332 4.320 -0.003 0.000 0.217 345 A C 2.017 179.672 177.584 0.118 0.000 1.175 345 A CA 1.541 53.629 52.037 0.084 0.000 0.627 345 A CB -0.691 18.358 19.000 0.082 0.000 0.815 345 A HN 0.748 nan 8.150 nan 0.000 0.443 346 F N 0.770 120.748 119.950 0.047 0.000 2.102 346 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 346 F C 1.770 177.620 175.800 0.083 0.000 1.105 346 F CA 1.641 59.687 58.000 0.075 0.000 1.239 346 F CB -0.427 38.637 39.000 0.105 0.000 0.991 346 F HN 0.128 nan 8.300 nan 0.000 0.474 347 L N 0.050 121.151 121.223 -0.202 0.000 2.191 347 L HA -0.112 4.227 4.340 -0.003 0.000 0.212 347 L C 2.376 179.122 176.870 -0.207 0.000 1.103 347 L CA 1.046 55.712 54.840 -0.289 0.000 0.769 347 L CB -0.923 41.101 42.059 -0.059 0.000 0.908 347 L HN 0.282 nan 8.230 nan 0.000 0.438 348 A N -1.244 121.510 122.820 -0.111 0.000 2.337 348 A HA 0.044 4.363 4.320 -0.003 0.000 0.227 348 A C 0.972 178.515 177.584 -0.068 0.000 1.259 348 A CA -0.151 51.845 52.037 -0.069 0.000 0.870 348 A CB -0.172 18.813 19.000 -0.024 0.000 0.927 348 A HN 0.509 nan 8.150 nan 0.000 0.497 349 Q N -1.443 118.289 119.800 -0.114 0.000 2.494 349 Q HA -0.295 4.044 4.340 -0.003 0.000 0.272 349 Q C 0.749 176.749 176.000 0.001 0.000 1.145 349 Q CA 1.188 56.951 55.803 -0.068 0.000 0.943 349 Q CB -1.761 26.939 28.738 -0.064 0.000 1.338 349 Q HN 0.871 nan 8.270 nan 0.000 0.492 350 Q N -0.250 119.564 119.800 0.023 0.000 2.302 350 Q HA 0.174 4.512 4.340 -0.003 0.000 0.202 350 Q C 1.118 177.159 176.000 0.068 0.000 0.936 350 Q CA 1.173 57.000 55.803 0.040 0.000 0.886 350 Q CB 0.437 29.197 28.738 0.037 0.000 0.986 350 Q HN 0.669 nan 8.270 nan 0.000 0.487 351 I N -3.281 117.359 120.570 0.116 0.000 3.174 351 I HA 0.502 4.670 4.170 -0.003 0.000 0.313 351 I C -0.908 175.358 176.117 0.248 0.000 1.155 351 I CA -1.542 59.842 61.300 0.141 0.000 0.977 351 I CB 2.008 40.078 38.000 0.117 0.000 1.248 351 I HN -0.258 nan 8.210 nan 0.000 0.453 352 R N 0.830 121.447 120.500 0.195 0.000 2.560 352 R HA 0.292 4.631 4.340 -0.003 0.000 0.270 352 R C 0.414 176.823 176.300 0.181 0.000 1.074 352 R CA -0.467 55.779 56.100 0.244 0.000 1.140 352 R CB 0.713 31.090 30.300 0.128 0.000 1.073 352 R HN 0.704 nan 8.270 nan 0.000 0.527 353 F N 1.519 121.434 119.950 -0.058 0.000 2.120 353 F HA -0.242 4.284 4.527 -0.002 0.000 0.300 353 F C 2.025 177.656 175.800 -0.280 0.000 1.095 353 F CA 2.274 59.935 58.000 -0.565 0.000 1.249 353 F CB -0.260 38.456 39.000 -0.474 0.000 0.995 353 F HN 0.607 nan 8.300 nan 0.000 0.480 354 T N -2.936 111.523 114.554 -0.158 0.000 3.035 354 T HA -0.106 4.242 4.350 -0.003 0.000 0.268 354 T C 1.411 176.000 174.700 -0.185 0.000 1.109 354 T CA 1.047 63.030 62.100 -0.194 0.000 1.119 354 T CB -0.485 68.358 68.868 -0.042 0.000 0.900 354 T HN 0.228 nan 8.240 nan 0.000 0.503 355 D N 1.022 121.340 120.400 -0.135 0.000 2.348 355 D HA 0.146 4.784 4.640 -0.003 0.000 0.216 355 D C 1.845 178.072 176.300 -0.122 0.000 0.970 355 D CA 0.277 54.224 54.000 -0.087 0.000 0.889 355 D CB -0.126 40.664 40.800 -0.016 0.000 0.912 355 D HN 0.452 nan 8.370 nan 0.000 0.524 356 I N 1.175 121.606 120.570 -0.232 0.000 2.163 356 I HA -0.247 3.921 4.170 -0.003 0.000 0.240 356 I C 2.515 178.536 176.117 -0.159 0.000 1.081 356 I CA 1.128 62.303 61.300 -0.209 0.000 1.353 356 I CB -0.195 37.595 38.000 -0.350 0.000 1.054 356 I HN -0.069 nan 8.210 nan 0.000 0.407 357 A N 0.616 123.318 122.820 -0.196 0.000 1.898 357 A HA -0.117 4.202 4.320 -0.003 0.000 0.216 357 A C 2.523 180.062 177.584 -0.075 0.000 1.181 357 A CA 1.738 53.705 52.037 -0.117 0.000 0.620 357 A CB -0.874 18.057 19.000 -0.114 0.000 0.819 357 A HN 0.434 nan 8.150 nan 0.000 0.442 358 A N -0.046 122.726 122.820 -0.079 0.000 1.865 358 A HA -0.088 4.231 4.320 -0.003 0.000 0.217 358 A C 2.160 179.722 177.584 -0.036 0.000 1.191 358 A CA 1.598 53.605 52.037 -0.050 0.000 0.623 358 A CB -0.676 18.295 19.000 -0.048 0.000 0.826 358 A HN 0.467 nan 8.150 nan 0.000 0.444 359 L N -0.474 120.726 121.223 -0.037 0.000 2.141 359 L HA -0.166 4.172 4.340 -0.003 0.000 0.209 359 L C 2.211 179.071 176.870 -0.017 0.000 1.094 359 L CA 1.050 55.877 54.840 -0.021 0.000 0.763 359 L CB -0.741 41.309 42.059 -0.015 0.000 0.908 359 L HN 0.375 nan 8.230 nan 0.000 0.437 360 N N 0.388 119.073 118.700 -0.025 0.000 2.120 360 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 360 N C 1.758 177.263 175.510 -0.008 0.000 1.024 360 N CA 1.088 54.129 53.050 -0.016 0.000 0.852 360 N CB -0.325 38.148 38.487 -0.022 0.000 1.003 360 N HN 0.169 nan 8.380 nan 0.000 0.424 361 L N 0.473 121.688 121.223 -0.013 0.000 2.056 361 L HA -0.011 4.327 4.340 -0.003 0.000 0.207 361 L C 2.311 179.178 176.870 -0.005 0.000 1.078 361 L CA 1.473 56.309 54.840 -0.007 0.000 0.749 361 L CB -1.024 41.029 42.059 -0.011 0.000 0.901 361 L HN 0.050 nan 8.230 nan 0.000 0.433 362 S N -1.301 114.394 115.700 -0.007 0.000 2.370 362 S HA -0.172 4.297 4.470 -0.003 0.000 0.226 362 S C 1.967 176.567 174.600 -0.000 0.000 1.033 362 S CA 1.625 59.822 58.200 -0.004 0.000 1.011 362 S CB -0.419 62.777 63.200 -0.006 0.000 0.852 362 S HN 0.323 nan 8.310 nan 0.000 0.457 363 V N 1.959 121.873 119.914 0.001 0.000 2.295 363 V HA -0.134 3.985 4.120 -0.003 0.000 0.246 363 V C 2.429 178.527 176.094 0.007 0.000 1.049 363 V CA 1.804 64.107 62.300 0.004 0.000 1.024 363 V CB -0.647 31.179 31.823 0.006 0.000 0.648 363 V HN 0.479 nan 8.190 nan 0.000 0.447 364 L N -0.361 120.866 121.223 0.007 0.000 2.079 364 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 364 L C 2.597 179.472 176.870 0.008 0.000 1.081 364 L CA 1.718 56.564 54.840 0.011 0.000 0.752 364 L CB -0.447 41.619 42.059 0.012 0.000 0.896 364 L HN 0.438 nan 8.230 nan 0.000 0.433 365 E N -0.296 119.907 120.200 0.004 0.000 2.204 365 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 365 E C 1.912 178.513 176.600 0.003 0.000 0.989 365 E CA 0.853 57.255 56.400 0.003 0.000 0.824 365 E CB 0.145 29.845 29.700 0.000 0.000 0.756 365 E HN 0.429 nan 8.360 nan 0.000 0.477 366 K N -0.300 120.102 120.400 0.004 0.000 2.400 366 K HA 0.096 4.414 4.320 -0.003 0.000 0.194 366 K C 0.282 176.885 176.600 0.006 0.000 1.033 366 K CA 0.198 56.487 56.287 0.004 0.000 1.021 366 K CB 0.380 32.882 32.500 0.004 0.000 0.808 366 K HN 0.010 nan 8.250 nan 0.000 0.505 367 M N 1.731 121.336 119.600 0.008 0.000 2.105 367 M HA 0.120 4.598 4.480 -0.003 0.000 0.350 367 M C -0.938 175.368 176.300 0.009 0.000 1.308 367 M CA 0.006 55.312 55.300 0.010 0.000 1.108 367 M CB 0.625 33.233 32.600 0.013 0.000 1.622 367 M HN -0.109 nan 8.290 nan 0.000 0.468 368 D N 4.652 125.056 120.400 0.008 0.000 2.473 368 D HA 0.619 5.258 4.640 -0.003 0.000 0.253 368 D C -1.219 175.086 176.300 0.008 0.000 1.233 368 D CA -0.038 53.967 54.000 0.008 0.000 0.908 368 D CB 1.076 41.879 40.800 0.005 0.000 1.170 368 D HN 0.518 nan 8.370 nan 0.000 0.558 369 M N 1.731 121.337 119.600 0.010 0.000 2.618 369 M HA 0.477 4.955 4.480 -0.003 0.000 0.281 369 M C -0.342 175.965 176.300 0.012 0.000 1.267 369 M CA -0.998 54.308 55.300 0.011 0.000 0.845 369 M CB 2.308 34.916 32.600 0.012 0.000 1.732 369 M HN 0.059 nan 8.290 nan 0.000 0.461 370 R N 1.223 121.729 120.500 0.011 0.000 2.615 370 R HA 0.225 4.564 4.340 -0.003 0.000 0.270 370 R C -0.541 175.767 176.300 0.015 0.000 1.081 370 R CA -0.445 55.662 56.100 0.011 0.000 1.154 370 R CB 0.251 30.556 30.300 0.009 0.000 1.063 370 R HN 0.526 nan 8.270 nan 0.000 0.519 371 E N 2.830 123.039 120.200 0.015 0.000 2.417 371 E HA 0.072 4.420 4.350 -0.003 0.000 0.261 371 E C -1.993 174.619 176.600 0.019 0.000 1.000 371 E CA -1.584 54.828 56.400 0.021 0.000 0.919 371 E CB -0.035 29.677 29.700 0.021 0.000 0.955 371 E HN 0.184 nan 8.360 nan 0.000 0.455 372 P HA -0.012 nan 4.420 nan 0.000 0.264 372 P C 0.356 177.664 177.300 0.013 0.000 1.193 372 P CA 0.170 63.279 63.100 0.016 0.000 0.763 372 P CB 0.561 32.270 31.700 0.016 0.000 0.810 373 Q N 0.962 120.767 119.800 0.009 0.000 2.352 373 Q HA 0.131 4.469 4.340 -0.003 0.000 0.212 373 Q C 0.758 176.758 176.000 0.001 0.000 0.888 373 Q CA 0.481 56.288 55.803 0.007 0.000 0.934 373 Q CB -0.063 28.678 28.738 0.006 0.000 1.093 373 Q HN 0.656 nan 8.270 nan 0.000 0.523 374 C N -4.661 114.639 119.300 -0.001 0.000 3.314 374 C HA 0.549 5.007 4.460 -0.003 0.000 0.344 374 C C 1.767 176.753 174.990 -0.006 0.000 1.461 374 C CA -0.831 58.184 59.018 -0.006 0.000 1.249 374 C CB 0.502 28.238 27.740 -0.007 0.000 1.632 374 C HN -0.064 nan 8.230 nan 0.000 0.452 375 V N 1.254 121.162 119.914 -0.010 0.000 2.427 375 V HA -0.124 3.994 4.120 -0.003 0.000 0.248 375 V C 2.139 178.231 176.094 -0.004 0.000 1.051 375 V CA 2.678 64.973 62.300 -0.007 0.000 1.048 375 V CB -0.764 31.051 31.823 -0.013 0.000 0.666 375 V HN 0.948 nan 8.190 nan 0.000 0.456 376 D N 0.137 120.534 120.400 -0.005 0.000 2.123 376 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 376 D C 1.914 178.214 176.300 0.000 0.000 0.992 376 D CA 1.299 55.297 54.000 -0.003 0.000 0.833 376 D CB -0.274 40.523 40.800 -0.005 0.000 0.954 376 D HN 0.402 nan 8.370 nan 0.000 0.455 377 D N -0.409 119.992 120.400 0.001 0.000 2.117 377 D HA -0.095 4.544 4.640 -0.003 0.000 0.197 377 D C 2.254 178.558 176.300 0.007 0.000 0.987 377 D CA 0.368 54.371 54.000 0.004 0.000 0.829 377 D CB -0.316 40.488 40.800 0.006 0.000 0.961 377 D HN 0.069 nan 8.370 nan 0.000 0.460 378 V N 1.096 121.014 119.914 0.007 0.000 2.332 378 V HA -0.236 3.883 4.120 -0.003 0.000 0.248 378 V C 2.596 178.696 176.094 0.009 0.000 1.055 378 V CA 1.248 63.554 62.300 0.010 0.000 1.038 378 V CB -0.479 31.349 31.823 0.008 0.000 0.651 378 V HN 0.227 nan 8.190 nan 0.000 0.450 379 L N -0.480 120.747 121.223 0.006 0.000 2.141 379 L HA -0.128 4.211 4.340 -0.003 0.000 0.209 379 L C 2.561 179.434 176.870 0.005 0.000 1.094 379 L CA 1.460 56.303 54.840 0.005 0.000 0.763 379 L CB -0.588 41.472 42.059 0.002 0.000 0.908 379 L HN 0.293 nan 8.230 nan 0.000 0.437 380 S N -0.561 115.143 115.700 0.005 0.000 2.371 380 S HA -0.105 4.363 4.470 -0.003 0.000 0.224 380 S C 2.044 176.649 174.600 0.008 0.000 1.029 380 S CA 0.919 59.122 58.200 0.006 0.000 0.978 380 S CB -0.058 63.145 63.200 0.005 0.000 0.833 380 S HN 0.144 nan 8.310 nan 0.000 0.466 381 V N 2.531 122.452 119.914 0.011 0.000 2.358 381 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 381 V C 2.381 178.483 176.094 0.014 0.000 1.047 381 V CA 1.879 64.187 62.300 0.014 0.000 1.035 381 V CB -0.604 31.230 31.823 0.019 0.000 0.658 381 V HN 0.569 nan 8.190 nan 0.000 0.452 382 D N 0.503 120.910 120.400 0.013 0.000 2.104 382 D HA -0.196 4.442 4.640 -0.003 0.000 0.194 382 D C 2.139 178.445 176.300 0.010 0.000 0.994 382 D CA 1.795 55.802 54.000 0.012 0.000 0.830 382 D CB 0.201 41.007 40.800 0.009 0.000 0.959 382 D HN 0.396 nan 8.370 nan 0.000 0.452 383 A N 1.082 123.907 122.820 0.008 0.000 1.902 383 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 383 A C 2.151 179.740 177.584 0.008 0.000 1.181 383 A CA 1.450 53.491 52.037 0.007 0.000 0.623 383 A CB -0.768 18.236 19.000 0.005 0.000 0.818 383 A HN 0.339 nan 8.150 nan 0.000 0.443 384 N N 0.406 119.111 118.700 0.008 0.000 2.120 384 N HA -0.141 4.597 4.740 -0.003 0.000 0.188 384 N C 1.952 177.467 175.510 0.009 0.000 1.024 384 N CA 1.537 54.592 53.050 0.008 0.000 0.852 384 N CB -0.257 38.235 38.487 0.009 0.000 1.003 384 N HN 0.369 nan 8.380 nan 0.000 0.424 385 A N 1.644 124.471 122.820 0.011 0.000 1.908 385 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 385 A C 2.298 179.889 177.584 0.011 0.000 1.181 385 A CA 1.096 53.140 52.037 0.012 0.000 0.627 385 A CB -0.509 18.500 19.000 0.015 0.000 0.818 385 A HN 0.348 nan 8.150 nan 0.000 0.445 386 R N -0.374 120.132 120.500 0.011 0.000 2.096 386 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 386 R C 2.130 178.436 176.300 0.010 0.000 1.127 386 R CA 1.577 57.684 56.100 0.011 0.000 0.968 386 R CB -0.341 29.965 30.300 0.010 0.000 0.861 386 R HN 0.703 nan 8.270 nan 0.000 0.440 387 E N 0.087 120.293 120.200 0.009 0.000 2.058 387 E HA -0.178 4.171 4.350 -0.003 0.000 0.194 387 E C 2.052 178.657 176.600 0.008 0.000 0.997 387 E CA 1.564 57.969 56.400 0.008 0.000 0.801 387 E CB -0.052 29.652 29.700 0.007 0.000 0.746 387 E HN 0.114 nan 8.360 nan 0.000 0.450 388 V N 1.332 121.251 119.914 0.008 0.000 2.358 388 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 388 V C 2.308 178.407 176.094 0.008 0.000 1.047 388 V CA 1.803 64.107 62.300 0.008 0.000 1.035 388 V CB -0.694 31.134 31.823 0.008 0.000 0.658 388 V HN 0.312 nan 8.190 nan 0.000 0.452 389 A N -0.193 122.633 122.820 0.010 0.000 1.898 389 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 389 A C 2.397 179.989 177.584 0.013 0.000 1.181 389 A CA 1.568 53.612 52.037 0.011 0.000 0.620 389 A CB -0.466 18.541 19.000 0.012 0.000 0.819 389 A HN 0.468 nan 8.150 nan 0.000 0.442 390 R N -0.480 120.027 120.500 0.013 0.000 2.081 390 R HA -0.132 4.207 4.340 -0.003 0.000 0.235 390 R C 2.359 178.666 176.300 0.012 0.000 1.131 390 R CA 1.636 57.744 56.100 0.014 0.000 0.960 390 R CB -0.256 30.052 30.300 0.012 0.000 0.856 390 R HN 0.591 nan 8.270 nan 0.000 0.436 391 K N 0.741 121.147 120.400 0.010 0.000 2.057 391 K HA -0.173 4.146 4.320 -0.003 0.000 0.207 391 K C 1.722 178.327 176.600 0.009 0.000 1.049 391 K CA 1.379 57.671 56.287 0.009 0.000 0.931 391 K CB 0.164 32.668 32.500 0.007 0.000 0.714 391 K HN 0.036 nan 8.250 nan 0.000 0.440 392 E N 0.385 120.591 120.200 0.009 0.000 2.106 392 E HA -0.125 4.224 4.350 -0.003 0.000 0.192 392 E C 2.079 178.686 176.600 0.012 0.000 0.984 392 E CA 0.829 57.234 56.400 0.009 0.000 0.806 392 E CB -0.119 29.584 29.700 0.006 0.000 0.750 392 E HN 0.149 nan 8.360 nan 0.000 0.458 393 V N 1.124 121.048 119.914 0.016 0.000 2.358 393 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 393 V C 2.362 178.468 176.094 0.020 0.000 1.047 393 V CA 1.508 63.821 62.300 0.022 0.000 1.035 393 V CB -0.432 31.407 31.823 0.027 0.000 0.658 393 V HN 0.236 nan 8.190 nan 0.000 0.452 394 M N -0.794 118.815 119.600 0.016 0.000 2.296 394 M HA -0.134 4.345 4.480 -0.003 0.000 0.265 394 M C 2.324 178.632 176.300 0.012 0.000 1.064 394 M CA 1.462 56.770 55.300 0.014 0.000 1.109 394 M CB -0.369 32.238 32.600 0.011 0.000 1.396 394 M HN 0.131 nan 8.290 nan 0.000 0.430 395 R N 0.687 121.194 120.500 0.011 0.000 2.148 395 R HA -0.021 4.317 4.340 -0.003 0.000 0.227 395 R C 1.325 177.632 176.300 0.011 0.000 1.103 395 R CA 0.887 56.992 56.100 0.010 0.000 0.983 395 R CB -0.047 30.258 30.300 0.008 0.000 0.874 395 R HN 0.360 nan 8.270 nan 0.000 0.451 396 L N 0.635 121.867 121.223 0.015 0.000 2.629 396 L HA 0.272 4.611 4.340 -0.003 0.000 0.230 396 L C 0.308 177.190 176.870 0.020 0.000 1.151 396 L CA -0.579 54.272 54.840 0.018 0.000 0.924 396 L CB 0.279 42.352 42.059 0.023 0.000 1.137 396 L HN 0.092 nan 8.230 nan 0.000 0.457 397 A N 0.019 122.849 122.820 0.017 0.000 2.454 397 A HA 0.400 4.718 4.320 -0.003 0.000 0.260 397 A C 0.739 178.332 177.584 0.014 0.000 1.106 397 A CA -0.108 51.939 52.037 0.017 0.000 0.780 397 A CB 0.264 19.272 19.000 0.014 0.000 1.044 397 A HN 0.251 nan 8.150 nan 0.000 0.498 398 S N 0.000 115.709 115.700 0.015 0.000 2.498 398 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 398 S CA 0.000 58.208 58.200 0.013 0.000 1.107 398 S CB 0.000 63.208 63.200 0.014 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517