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 1jrp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLELLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 5.702 125.915 120.200 0.021 0.000 2.158 2 E HA 0.748 5.101 4.350 0.005 0.000 0.271 2 E C -1.298 175.315 176.600 0.021 0.000 0.911 2 E CA -0.679 55.733 56.400 0.020 0.000 0.767 2 E CB 1.634 31.340 29.700 0.010 0.000 1.120 2 E HN 0.674 nan 8.360 nan 0.000 0.405 3 I N 0.290 120.886 120.570 0.044 0.000 3.108 3 I HA 0.929 5.102 4.170 0.005 0.000 0.312 3 I C -1.180 174.989 176.117 0.087 0.000 1.095 3 I CA -0.930 60.411 61.300 0.070 0.000 1.000 3 I CB 2.226 40.290 38.000 0.106 0.000 1.229 3 I HN 0.507 nan 8.210 nan 0.000 0.454 4 A N 2.630 125.533 122.820 0.139 0.000 2.498 4 A HA 0.959 5.282 4.320 0.005 0.000 0.298 4 A C -1.159 176.576 177.584 0.252 0.000 1.075 4 A CA -0.513 51.563 52.037 0.066 0.000 0.714 4 A CB 1.469 20.522 19.000 0.088 0.000 1.299 4 A HN 1.062 nan 8.150 nan 0.000 0.407 5 F N -1.167 118.819 119.950 0.059 0.000 2.807 5 F HA 0.686 5.216 4.527 0.004 0.000 0.316 5 F C -1.649 173.921 175.800 -0.383 0.000 1.162 5 F CA -1.158 56.766 58.000 -0.128 0.000 0.910 5 F CB 0.843 39.773 39.000 -0.117 0.000 1.314 5 F HN 0.543 nan 8.300 nan 0.000 0.454 6 L N 2.451 123.384 121.223 -0.483 0.000 2.312 6 L HA 0.751 5.094 4.340 0.005 0.000 0.281 6 L C -1.223 175.631 176.870 -0.027 0.000 1.070 6 L CA -0.687 53.850 54.840 -0.504 0.000 0.805 6 L CB 1.384 42.924 42.059 -0.864 0.000 1.174 6 L HN 0.735 nan 8.230 nan 0.000 0.434 7 L N 5.784 126.998 121.223 -0.014 0.000 2.388 7 L HA 0.514 4.857 4.340 0.005 0.000 0.267 7 L C -0.500 176.384 176.870 0.022 0.000 0.995 7 L CA 0.018 54.911 54.840 0.088 0.000 0.864 7 L CB 0.455 42.596 42.059 0.136 0.000 1.216 7 L HN 0.740 nan 8.230 nan 0.000 0.430 8 N N 4.457 123.171 118.700 0.022 0.000 2.696 8 N HA -0.215 4.528 4.740 0.005 0.000 0.256 8 N C 1.028 176.550 175.510 0.020 0.000 1.031 8 N CA 1.241 54.307 53.050 0.027 0.000 0.730 8 N CB -1.041 37.460 38.487 0.024 0.000 0.894 8 N HN 1.221 nan 8.380 nan 0.000 0.544 9 G N -0.883 107.924 108.800 0.012 0.000 2.205 9 G HA2 -0.351 3.612 3.960 0.005 0.000 0.261 9 G HA3 -0.351 3.612 3.960 0.005 0.000 0.261 9 G C -0.107 174.790 174.900 -0.005 0.000 0.980 9 G CA 0.883 45.992 45.100 0.016 0.000 0.632 9 G HN 0.675 nan 8.290 nan 0.000 0.533 10 E N 0.728 120.910 120.200 -0.030 0.000 2.244 10 E HA 0.591 4.944 4.350 0.005 0.000 0.266 10 E C -0.033 176.520 176.600 -0.079 0.000 0.914 10 E CA -0.169 56.210 56.400 -0.036 0.000 0.794 10 E CB 1.102 30.782 29.700 -0.034 0.000 1.210 10 E HN 0.189 nan 8.360 nan 0.000 0.414 11 T N 2.072 116.592 114.554 -0.057 0.000 2.856 11 T HA 0.517 4.870 4.350 0.005 0.000 0.292 11 T C -0.142 174.459 174.700 -0.166 0.000 0.980 11 T CA -0.707 61.350 62.100 -0.072 0.000 1.091 11 T CB 1.093 69.984 68.868 0.037 0.000 0.936 11 T HN 0.281 nan 8.240 nan 0.000 0.503 12 R N 1.036 121.338 120.500 -0.329 0.000 2.574 12 R HA 0.476 4.819 4.340 0.005 0.000 0.288 12 R C -1.086 174.930 176.300 -0.474 0.000 1.004 12 R CA -0.671 55.162 56.100 -0.446 0.000 0.895 12 R CB 1.293 31.189 30.300 -0.673 0.000 1.191 12 R HN 0.650 nan 8.270 nan 0.000 0.444 13 R N 2.484 122.822 120.500 -0.270 0.000 2.562 13 R HA 0.692 5.035 4.340 0.005 0.000 0.298 13 R C -0.986 175.239 176.300 -0.124 0.000 0.961 13 R CA -1.066 54.929 56.100 -0.174 0.000 0.881 13 R CB 2.183 32.433 30.300 -0.083 0.000 1.159 13 R HN 0.259 nan 8.270 nan 0.000 0.450 14 V N 2.385 122.264 119.914 -0.058 0.000 2.789 14 V HA 0.404 4.527 4.120 0.005 0.000 0.311 14 V C -0.072 176.039 176.094 0.029 0.000 1.073 14 V CA -0.985 61.317 62.300 0.003 0.000 0.921 14 V CB 2.364 34.231 31.823 0.074 0.000 1.009 14 V HN 0.645 nan 8.190 nan 0.000 0.426 15 R N 3.394 123.910 120.500 0.026 0.000 2.308 15 R HA 0.462 4.805 4.340 0.005 0.000 0.325 15 R C -0.557 175.768 176.300 0.042 0.000 1.161 15 R CA -0.277 55.841 56.100 0.030 0.000 1.022 15 R CB 0.228 30.542 30.300 0.022 0.000 1.091 15 R HN 0.622 nan 8.270 nan 0.000 0.497 16 I N 4.089 124.689 120.570 0.049 0.000 2.517 16 I HA -0.048 4.125 4.170 0.005 0.000 0.285 16 I C 1.012 177.161 176.117 0.053 0.000 1.106 16 I CA 0.698 62.032 61.300 0.056 0.000 1.402 16 I CB 0.919 38.956 38.000 0.062 0.000 1.399 16 I HN 0.638 nan 8.210 nan 0.000 0.535 17 E N 3.016 123.247 120.200 0.051 0.000 2.434 17 E HA 0.023 4.376 4.350 0.005 0.000 0.207 17 E C -0.336 176.297 176.600 0.056 0.000 0.929 17 E CA 0.104 56.534 56.400 0.049 0.000 1.001 17 E CB 0.648 30.373 29.700 0.041 0.000 1.016 17 E HN 0.524 nan 8.360 nan 0.000 0.502 18 D N 1.027 121.462 120.400 0.060 0.000 2.505 18 D HA 0.104 4.748 4.640 0.005 0.000 0.250 18 D C -2.075 174.276 176.300 0.084 0.000 1.164 18 D CA -2.335 51.705 54.000 0.067 0.000 0.870 18 D CB 1.695 42.531 40.800 0.059 0.000 1.160 18 D HN -0.183 nan 8.370 nan 0.000 0.549 19 P HA 0.072 nan 4.420 nan 0.000 0.249 19 P C 0.757 178.184 177.300 0.212 0.000 1.229 19 P CA 0.185 63.390 63.100 0.175 0.000 0.788 19 P CB 0.624 32.448 31.700 0.207 0.000 1.072 20 T N -1.284 113.353 114.554 0.138 0.000 3.001 20 T HA 0.051 4.405 4.350 0.005 0.000 0.251 20 T C 0.794 175.548 174.700 0.089 0.000 1.040 20 T CA -0.060 62.120 62.100 0.133 0.000 0.985 20 T CB -0.197 68.731 68.868 0.100 0.000 1.011 20 T HN 0.140 nan 8.240 nan 0.000 0.509 21 Q N 2.519 122.359 119.800 0.067 0.000 2.304 21 Q HA 0.100 4.443 4.340 0.005 0.000 0.301 21 Q C 0.078 176.088 176.000 0.017 0.000 1.063 21 Q CA -0.174 55.653 55.803 0.039 0.000 0.947 21 Q CB 0.510 29.268 28.738 0.033 0.000 1.201 21 Q HN 0.453 nan 8.270 nan 0.000 0.389 22 S N 3.252 118.957 115.700 0.007 0.000 2.617 22 S HA 0.085 4.558 4.470 0.005 0.000 0.269 22 S C 0.815 175.394 174.600 -0.036 0.000 1.292 22 S CA -0.877 57.313 58.200 -0.017 0.000 1.010 22 S CB 1.099 64.291 63.200 -0.013 0.000 0.944 22 S HN 0.772 nan 8.310 nan 0.000 0.536 23 L N 1.709 122.891 121.223 -0.068 0.000 2.079 23 L HA -0.012 4.332 4.340 0.005 0.000 0.210 23 L C 2.091 178.925 176.870 -0.060 0.000 1.081 23 L CA 1.639 56.425 54.840 -0.090 0.000 0.752 23 L CB -1.336 40.643 42.059 -0.132 0.000 0.896 23 L HN 0.867 nan 8.230 nan 0.000 0.433 24 L N -0.155 121.040 121.223 -0.047 0.000 2.012 24 L HA -0.212 4.131 4.340 0.005 0.000 0.210 24 L C 2.477 179.336 176.870 -0.018 0.000 1.073 24 L CA 1.972 56.792 54.840 -0.033 0.000 0.748 24 L CB -0.840 41.206 42.059 -0.023 0.000 0.891 24 L HN 0.453 nan 8.230 nan 0.000 0.431 25 E N -0.379 119.815 120.200 -0.009 0.000 2.046 25 E HA -0.248 4.105 4.350 0.005 0.000 0.190 25 E C 2.304 178.908 176.600 0.006 0.000 0.982 25 E CA 1.367 57.769 56.400 0.003 0.000 0.800 25 E CB -0.871 28.836 29.700 0.012 0.000 0.756 25 E HN 0.529 nan 8.360 nan 0.000 0.449 26 L N 1.303 122.528 121.223 0.004 0.000 1.997 26 L HA -0.243 4.101 4.340 0.005 0.000 0.216 26 L C 2.546 179.426 176.870 0.017 0.000 1.074 26 L CA 1.502 56.353 54.840 0.018 0.000 0.763 26 L CB -0.400 41.677 42.059 0.030 0.000 0.890 26 L HN 0.076 nan 8.230 nan 0.000 0.434 27 L N -0.951 120.273 121.223 0.002 0.000 2.012 27 L HA -0.266 4.077 4.340 0.005 0.000 0.210 27 L C 2.783 179.655 176.870 0.003 0.000 1.073 27 L CA 1.712 56.554 54.840 0.002 0.000 0.748 27 L CB -0.485 41.563 42.059 -0.017 0.000 0.891 27 L HN 0.285 nan 8.230 nan 0.000 0.431 28 R N -0.628 119.872 120.500 0.001 0.000 2.153 28 R HA 0.011 4.354 4.340 0.005 0.000 0.218 28 R C 2.279 178.584 176.300 0.009 0.000 1.072 28 R CA 0.897 56.998 56.100 0.002 0.000 0.990 28 R CB -0.256 30.046 30.300 0.003 0.000 0.889 28 R HN 0.305 nan 8.270 nan 0.000 0.452 29 A N 1.195 124.022 122.820 0.013 0.000 2.066 29 A HA -0.091 4.232 4.320 0.005 0.000 0.218 29 A C 1.578 179.171 177.584 0.016 0.000 1.157 29 A CA 0.974 53.021 52.037 0.016 0.000 0.670 29 A CB -0.004 19.007 19.000 0.019 0.000 0.804 29 A HN 0.107 nan 8.150 nan 0.000 0.453 30 E N -1.123 119.087 120.200 0.017 0.000 2.481 30 E HA 0.116 4.470 4.350 0.005 0.000 0.195 30 E C 1.235 177.842 176.600 0.011 0.000 1.047 30 E CA 0.704 57.114 56.400 0.017 0.000 0.867 30 E CB -0.054 29.661 29.700 0.025 0.000 0.858 30 E HN 0.775 nan 8.360 nan 0.000 0.513 31 G N 1.266 110.071 108.800 0.008 0.000 2.141 31 G HA2 -0.261 3.702 3.960 0.005 0.000 0.231 31 G HA3 -0.261 3.702 3.960 0.005 0.000 0.231 31 G C 0.462 175.361 174.900 -0.001 0.000 0.984 31 G CA 0.030 45.132 45.100 0.004 0.000 0.660 31 G HN 0.283 nan 8.290 nan 0.000 0.525 32 L N 1.823 123.045 121.223 -0.001 0.000 2.672 32 L HA 0.201 4.544 4.340 0.005 0.000 0.238 32 L C 2.152 179.011 176.870 -0.018 0.000 1.392 32 L CA 0.377 55.213 54.840 -0.007 0.000 1.238 32 L CB -0.067 41.991 42.059 -0.002 0.000 1.548 32 L HN 0.226 nan 8.230 nan 0.000 0.423 33 T N 0.423 114.966 114.554 -0.017 0.000 2.969 33 T HA -0.145 4.208 4.350 0.005 0.000 0.271 33 T C 1.852 176.523 174.700 -0.049 0.000 1.127 33 T CA 1.460 63.546 62.100 -0.024 0.000 1.102 33 T CB 0.013 68.873 68.868 -0.013 0.000 0.855 33 T HN 0.754 nan 8.240 nan 0.000 0.536 34 G N 0.576 109.346 108.800 -0.050 0.000 2.422 34 G HA2 -0.099 3.865 3.960 0.005 0.000 0.218 34 G HA3 -0.099 3.865 3.960 0.005 0.000 0.218 34 G C 0.768 175.605 174.900 -0.104 0.000 1.146 34 G CA 0.604 45.662 45.100 -0.070 0.000 0.769 34 G HN 0.479 nan 8.290 nan 0.000 0.547 35 T N 2.758 117.259 114.554 -0.088 0.000 2.779 35 T HA 0.369 4.722 4.350 0.005 0.000 0.296 35 T C 0.056 174.677 174.700 -0.131 0.000 0.938 35 T CA -0.309 61.729 62.100 -0.102 0.000 1.119 35 T CB 1.338 70.163 68.868 -0.071 0.000 0.891 35 T HN -0.029 nan 8.240 nan 0.000 0.526 36 K N 2.772 123.046 120.400 -0.209 0.000 2.126 36 K HA 0.293 4.616 4.320 0.005 0.000 0.257 36 K C 0.385 176.937 176.600 -0.079 0.000 1.007 36 K CA -0.576 55.553 56.287 -0.263 0.000 0.928 36 K CB 1.016 33.076 32.500 -0.733 0.000 1.013 36 K HN 0.727 nan 8.250 nan 0.000 0.473 37 E N 0.362 120.585 120.200 0.039 0.000 2.145 37 E HA 0.384 4.737 4.350 0.005 0.000 0.270 37 E C -0.062 176.660 176.600 0.203 0.000 0.906 37 E CA -0.553 55.902 56.400 0.092 0.000 0.761 37 E CB 0.900 30.642 29.700 0.070 0.000 1.116 37 E HN 0.690 nan 8.360 nan 0.000 0.408 38 G N 2.491 111.393 108.800 0.170 0.000 2.728 38 G HA2 -0.004 3.959 3.960 0.005 0.000 0.203 38 G HA3 -0.004 3.959 3.960 0.005 0.000 0.203 38 G C 0.896 175.850 174.900 0.091 0.000 1.073 38 G CA 0.730 45.941 45.100 0.186 0.000 0.778 38 G HN 0.729 nan 8.290 nan 0.000 0.553 39 C N -3.535 115.804 119.300 0.064 0.000 4.543 39 C HA 0.421 4.885 4.460 0.005 0.000 0.546 39 C C 1.022 176.034 174.990 0.036 0.000 1.292 39 C CA 0.443 59.487 59.018 0.043 0.000 2.519 39 C CB -0.435 27.326 27.740 0.035 0.000 3.583 39 C HN 0.365 nan 8.230 nan 0.000 0.489 40 N N 1.358 120.077 118.700 0.031 0.000 2.829 40 N HA -0.210 4.534 4.740 0.005 0.000 0.250 40 N C 0.277 175.799 175.510 0.020 0.000 1.090 40 N CA 1.197 54.261 53.050 0.024 0.000 0.781 40 N CB -0.709 37.797 38.487 0.031 0.000 1.124 40 N HN 0.867 nan 8.380 nan 0.000 0.559 41 E N -1.320 118.890 120.200 0.017 0.000 2.676 41 E HA 0.186 4.540 4.350 0.005 0.000 0.225 41 E C 1.139 177.743 176.600 0.007 0.000 0.944 41 E CA 0.615 57.024 56.400 0.016 0.000 1.156 41 E CB 0.534 30.248 29.700 0.023 0.000 1.117 41 E HN 0.490 nan 8.360 nan 0.000 0.523 42 G N 1.771 110.571 108.800 0.001 0.000 2.284 42 G HA2 -0.311 3.653 3.960 0.005 0.000 0.230 42 G HA3 -0.311 3.653 3.960 0.005 0.000 0.230 42 G C 0.665 175.563 174.900 -0.004 0.000 1.021 42 G CA 0.594 45.690 45.100 -0.006 0.000 0.619 42 G HN 0.309 nan 8.290 nan 0.000 0.510 43 D N 0.053 120.455 120.400 0.003 0.000 2.277 43 D HA 0.085 4.728 4.640 0.005 0.000 0.208 43 D C 2.539 178.844 176.300 0.008 0.000 0.962 43 D CA 1.475 55.479 54.000 0.006 0.000 0.865 43 D CB -0.437 40.370 40.800 0.013 0.000 0.939 43 D HN 0.855 nan 8.370 nan 0.000 0.510 44 C N -1.300 118.006 119.300 0.009 0.000 2.504 44 C HA 0.570 5.033 4.460 0.005 0.000 0.279 44 C C 2.212 177.182 174.990 -0.033 0.000 1.358 44 C CA 0.394 59.420 59.018 0.014 0.000 1.747 44 C CB -0.438 27.328 27.740 0.044 0.000 2.037 44 C HN 0.402 nan 8.230 nan 0.000 0.503 45 G N 0.552 109.319 108.800 -0.054 0.000 2.199 45 G HA2 -0.130 3.834 3.960 0.005 0.000 0.254 45 G HA3 -0.130 3.834 3.960 0.005 0.000 0.254 45 G C 1.156 175.980 174.900 -0.128 0.000 0.982 45 G CA 0.607 45.638 45.100 -0.114 0.000 0.632 45 G HN 1.486 nan 8.290 nan 0.000 0.529 46 A N -0.021 122.757 122.820 -0.069 0.000 2.216 46 A HA 0.243 4.566 4.320 0.005 0.000 0.214 46 A C 2.276 179.806 177.584 -0.090 0.000 1.160 46 A CA 2.293 54.290 52.037 -0.067 0.000 0.725 46 A CB -0.881 18.132 19.000 0.022 0.000 0.784 46 A HN 1.788 nan 8.150 nan 0.000 0.472 47 C N -2.486 116.770 119.300 -0.073 0.000 3.000 47 C HA 0.365 4.828 4.460 0.005 0.000 0.286 47 C C 0.737 175.681 174.990 -0.077 0.000 1.343 47 C CA -0.519 58.456 59.018 -0.071 0.000 1.742 47 C CB -1.912 25.799 27.740 -0.048 0.000 2.200 47 C HN 0.286 nan 8.230 nan 0.000 0.621 48 T N 2.955 117.456 114.554 -0.089 0.000 2.902 48 T HA 0.404 4.757 4.350 0.005 0.000 0.301 48 T C 0.332 174.988 174.700 -0.074 0.000 1.012 48 T CA 0.806 62.855 62.100 -0.085 0.000 1.151 48 T CB 0.688 69.493 68.868 -0.105 0.000 0.946 48 T HN 0.943 nan 8.240 nan 0.000 0.542 49 V N 1.302 121.174 119.914 -0.069 0.000 3.141 49 V HA 0.747 4.870 4.120 0.005 0.000 0.312 49 V C -0.638 175.421 176.094 -0.058 0.000 1.157 49 V CA -1.486 60.776 62.300 -0.063 0.000 1.041 49 V CB 2.357 34.137 31.823 -0.073 0.000 1.071 49 V HN 0.857 nan 8.190 nan 0.000 0.441 50 M N 3.556 123.127 119.600 -0.048 0.000 2.149 50 M HA 0.667 5.150 4.480 0.005 0.000 0.342 50 M C -0.809 175.462 176.300 -0.049 0.000 1.068 50 M CA -0.720 54.556 55.300 -0.040 0.000 0.991 50 M CB 0.996 33.583 32.600 -0.021 0.000 1.596 50 M HN 0.870 nan 8.290 nan 0.000 0.439 51 I N 1.619 122.156 120.570 -0.056 0.000 2.822 51 I HA 0.750 4.923 4.170 0.005 0.000 0.312 51 I C -0.881 175.213 176.117 -0.038 0.000 1.011 51 I CA -0.966 60.296 61.300 -0.063 0.000 1.105 51 I CB 1.906 39.853 38.000 -0.088 0.000 1.291 51 I HN 0.809 nan 8.210 nan 0.000 0.474 52 R N 1.766 122.250 120.500 -0.027 0.000 2.707 52 R HA 0.523 4.866 4.340 0.005 0.000 0.272 52 R C -2.044 174.269 176.300 0.022 0.000 1.011 52 R CA -0.225 55.873 56.100 -0.002 0.000 0.893 52 R CB 2.196 32.502 30.300 0.010 0.000 1.233 52 R HN 1.056 nan 8.270 nan 0.000 0.464 53 D N 1.580 121.997 120.400 0.028 0.000 3.435 53 D HA 0.170 4.814 4.640 0.005 0.000 0.352 53 D C 0.202 176.524 176.300 0.037 0.000 1.460 53 D CA -0.038 53.993 54.000 0.052 0.000 0.935 53 D CB -0.122 40.702 40.800 0.040 0.000 1.468 53 D HN 0.396 nan 8.370 nan 0.000 0.573 54 A N -0.057 122.782 122.820 0.032 0.000 1.933 54 A HA 0.243 4.567 4.320 0.005 0.000 0.218 54 A C 2.123 179.712 177.584 0.008 0.000 1.175 54 A CA 2.697 54.746 52.037 0.020 0.000 0.628 54 A CB -1.367 17.642 19.000 0.016 0.000 0.814 54 A HN 0.876 nan 8.150 nan 0.000 0.444 55 A N -1.654 121.166 122.820 -0.000 0.000 2.172 55 A HA 0.425 4.748 4.320 0.005 0.000 0.216 55 A C 1.509 179.089 177.584 -0.007 0.000 1.154 55 A CA 1.651 53.683 52.037 -0.008 0.000 0.701 55 A CB -0.913 18.076 19.000 -0.019 0.000 0.789 55 A HN 2.054 nan 8.150 nan 0.000 0.465 56 G N -1.520 107.279 108.800 -0.002 0.000 2.342 56 G HA2 0.286 4.249 3.960 0.005 0.000 0.220 56 G HA3 0.286 4.249 3.960 0.005 0.000 0.220 56 G C -0.204 174.694 174.900 -0.004 0.000 1.243 56 G CA -0.016 45.083 45.100 -0.002 0.000 1.083 56 G HN 1.592 nan 8.290 nan 0.000 0.500 57 S N -0.586 115.111 115.700 -0.006 0.000 2.542 57 S HA 0.925 5.398 4.470 0.005 0.000 0.293 57 S C -0.246 174.347 174.600 -0.011 0.000 1.089 57 S CA 0.066 58.262 58.200 -0.008 0.000 0.961 57 S CB 2.389 65.589 63.200 -0.001 0.000 1.062 57 S HN 1.472 nan 8.310 nan 0.000 0.483 58 R N 0.328 120.817 120.500 -0.019 0.000 2.781 58 R HA 0.854 5.197 4.340 0.005 0.000 0.269 58 R C -1.361 174.924 176.300 -0.025 0.000 1.025 58 R CA -1.362 54.726 56.100 -0.019 0.000 0.914 58 R CB 1.293 31.577 30.300 -0.026 0.000 1.236 58 R HN 0.777 nan 8.270 nan 0.000 0.465 59 A N 0.929 123.736 122.820 -0.022 0.000 2.317 59 A HA 0.709 5.032 4.320 0.005 0.000 0.327 59 A C -0.130 177.431 177.584 -0.039 0.000 1.178 59 A CA -0.554 51.464 52.037 -0.031 0.000 0.817 59 A CB 1.284 20.270 19.000 -0.024 0.000 1.189 59 A HN 0.796 nan 8.150 nan 0.000 0.489 60 V N 0.192 120.076 119.914 -0.051 0.000 3.181 60 V HA 0.602 4.725 4.120 0.005 0.000 0.308 60 V C -0.941 175.117 176.094 -0.060 0.000 1.214 60 V CA -1.373 60.895 62.300 -0.053 0.000 1.053 60 V CB 2.098 33.883 31.823 -0.063 0.000 1.069 60 V HN 0.821 nan 8.190 nan 0.000 0.441 61 N N 1.408 120.075 118.700 -0.055 0.000 2.434 61 N HA 0.450 5.193 4.740 0.005 0.000 0.272 61 N C 0.835 176.308 175.510 -0.062 0.000 1.040 61 N CA 0.120 53.136 53.050 -0.056 0.000 0.956 61 N CB 2.065 40.525 38.487 -0.045 0.000 1.108 61 N HN 1.053 nan 8.380 nan 0.000 0.481 62 A N 1.310 124.091 122.820 -0.065 0.000 2.172 62 A HA -0.130 4.193 4.320 0.005 0.000 0.216 62 A C 2.187 179.736 177.584 -0.057 0.000 1.154 62 A CA 0.716 52.710 52.037 -0.071 0.000 0.701 62 A CB -0.650 18.307 19.000 -0.071 0.000 0.789 62 A HN 0.920 nan 8.150 nan 0.000 0.465 63 C N -2.022 117.252 119.300 -0.043 0.000 2.464 63 C HA 0.253 4.716 4.460 0.005 0.000 0.278 63 C C 2.176 177.147 174.990 -0.031 0.000 1.375 63 C CA 0.478 59.478 59.018 -0.029 0.000 1.761 63 C CB -1.495 26.236 27.740 -0.014 0.000 1.944 63 C HN 0.454 nan 8.230 nan 0.000 0.509 64 L N 0.308 121.507 121.223 -0.040 0.000 2.375 64 L HA 0.205 4.548 4.340 0.005 0.000 0.215 64 L C 1.432 178.269 176.870 -0.055 0.000 1.108 64 L CA 0.431 55.244 54.840 -0.045 0.000 0.830 64 L CB -0.300 41.732 42.059 -0.044 0.000 0.959 64 L HN 0.445 nan 8.230 nan 0.000 0.457 65 M N 1.527 121.085 119.600 -0.070 0.000 2.113 65 M HA 0.412 4.895 4.480 0.005 0.000 0.352 65 M C -0.600 175.633 176.300 -0.112 0.000 1.170 65 M CA -0.195 55.046 55.300 -0.099 0.000 1.053 65 M CB 1.178 33.705 32.600 -0.121 0.000 1.601 65 M HN -0.056 nan 8.290 nan 0.000 0.459 66 M N 3.695 123.221 119.600 -0.123 0.000 2.471 66 M HA 0.290 4.773 4.480 0.005 0.000 0.309 66 M C 0.778 176.939 176.300 -0.232 0.000 1.186 66 M CA -0.747 54.483 55.300 -0.116 0.000 1.008 66 M CB 1.052 33.655 32.600 0.006 0.000 1.551 66 M HN 0.811 nan 8.290 nan 0.000 0.477 67 L N 1.169 122.291 121.223 -0.168 0.000 1.963 67 L HA -0.188 4.156 4.340 0.005 0.000 0.220 67 L C -0.490 176.222 176.870 -0.262 0.000 1.076 67 L CA 2.288 57.019 54.840 -0.183 0.000 0.772 67 L CB -1.496 40.521 42.059 -0.070 0.000 0.892 67 L HN 0.580 nan 8.230 nan 0.000 0.435 68 P HA -0.248 nan 4.420 nan 0.000 0.218 68 P C 1.240 178.302 177.300 -0.397 0.000 1.150 68 P CA 1.462 64.338 63.100 -0.373 0.000 0.841 68 P CB -0.045 31.320 31.700 -0.558 0.000 0.784 69 Q N -1.060 118.401 119.800 -0.564 0.000 2.439 69 Q HA -0.109 4.235 4.340 0.005 0.000 0.211 69 Q C 1.583 177.456 176.000 -0.211 0.000 0.978 69 Q CA 0.829 56.407 55.803 -0.375 0.000 0.897 69 Q CB -0.495 28.006 28.738 -0.395 0.000 0.956 69 Q HN 0.443 nan 8.270 nan 0.000 0.483 70 I N -3.971 116.469 120.570 -0.216 0.000 3.976 70 I HA 0.361 4.534 4.170 0.005 0.000 0.337 70 I C 0.379 176.457 176.117 -0.065 0.000 1.359 70 I CA -0.728 60.447 61.300 -0.208 0.000 1.098 70 I CB 0.104 37.844 38.000 -0.433 0.000 1.027 70 I HN -0.216 nan 8.210 nan 0.000 0.394 71 A N 2.088 124.934 122.820 0.044 0.000 2.583 71 A HA 0.298 4.621 4.320 0.005 0.000 0.249 71 A C 1.690 179.394 177.584 0.199 0.000 1.035 71 A CA 0.950 53.066 52.037 0.133 0.000 0.777 71 A CB -0.939 18.070 19.000 0.015 0.000 0.942 71 A HN 1.263 nan 8.150 nan 0.000 0.516 72 G N 2.093 111.069 108.800 0.293 0.000 2.168 72 G HA2 -0.271 3.692 3.960 0.005 0.000 0.263 72 G HA3 -0.271 3.692 3.960 0.005 0.000 0.263 72 G C 0.299 175.440 174.900 0.403 0.000 0.977 72 G CA 1.092 46.422 45.100 0.384 0.000 0.659 72 G HN 0.940 nan 8.290 nan 0.000 0.533 73 K N -0.145 120.396 120.400 0.235 0.000 2.267 73 K HA 0.801 5.124 4.320 0.005 0.000 0.236 73 K C 0.153 176.752 176.600 -0.002 0.000 1.030 73 K CA -0.204 56.155 56.287 0.120 0.000 0.930 73 K CB 1.488 33.994 32.500 0.010 0.000 1.182 73 K HN 0.516 nan 8.250 nan 0.000 0.474 74 A N 1.258 124.053 122.820 -0.042 0.000 2.318 74 A HA 0.519 4.842 4.320 0.005 0.000 0.324 74 A C -1.349 176.187 177.584 -0.081 0.000 1.170 74 A CA -0.605 51.354 52.037 -0.131 0.000 0.810 74 A CB 0.642 19.588 19.000 -0.091 0.000 1.198 74 A HN 0.443 nan 8.150 nan 0.000 0.484 75 L N 1.738 122.920 121.223 -0.069 0.000 2.346 75 L HA 0.881 5.224 4.340 0.005 0.000 0.274 75 L C -0.379 176.475 176.870 -0.026 0.000 1.007 75 L CA -0.565 54.233 54.840 -0.069 0.000 0.818 75 L CB 1.763 43.755 42.059 -0.111 0.000 1.284 75 L HN 0.750 nan 8.230 nan 0.000 0.424 76 R N 1.365 121.850 120.500 -0.025 0.000 2.514 76 R HA 0.666 5.009 4.340 0.005 0.000 0.296 76 R C -0.686 175.609 176.300 -0.008 0.000 1.012 76 R CA -0.067 56.035 56.100 0.004 0.000 0.897 76 R CB 1.542 31.857 30.300 0.025 0.000 1.184 76 R HN 0.910 nan 8.270 nan 0.000 0.440 77 T N 0.136 114.688 114.554 -0.003 0.000 2.893 77 T HA 0.278 4.631 4.350 0.005 0.000 0.279 77 T C 1.179 175.874 174.700 -0.008 0.000 0.991 77 T CA -0.708 61.382 62.100 -0.017 0.000 0.950 77 T CB 0.697 69.553 68.868 -0.020 0.000 1.223 77 T HN 0.419 nan 8.240 nan 0.000 0.585 78 I N 1.538 122.095 120.570 -0.022 0.000 2.208 78 I HA -0.149 4.024 4.170 0.005 0.000 0.245 78 I C 2.412 178.527 176.117 -0.004 0.000 1.097 78 I CA 1.678 62.968 61.300 -0.016 0.000 1.363 78 I CB -0.603 37.378 38.000 -0.031 0.000 1.051 78 I HN 0.815 nan 8.210 nan 0.000 0.413 79 E N -0.059 120.135 120.200 -0.010 0.000 2.515 79 E HA -0.073 4.280 4.350 0.005 0.000 0.201 79 E C 1.353 177.954 176.600 0.001 0.000 1.071 79 E CA 0.964 57.359 56.400 -0.008 0.000 0.880 79 E CB -0.628 29.064 29.700 -0.014 0.000 0.828 79 E HN 0.589 nan 8.360 nan 0.000 0.540 80 G N 0.938 109.750 108.800 0.020 0.000 4.144 80 G HA2 0.267 4.230 3.960 0.005 0.000 0.297 80 G HA3 0.267 4.230 3.960 0.005 0.000 0.297 80 G C 0.851 175.813 174.900 0.103 0.000 1.090 80 G CA -0.404 44.720 45.100 0.039 0.000 0.870 80 G HN 0.040 nan 8.290 nan 0.000 0.532 81 I N 0.828 121.461 120.570 0.105 0.000 2.703 81 I HA 0.183 4.356 4.170 0.005 0.000 0.259 81 I C 1.806 178.127 176.117 0.341 0.000 1.151 81 I CA 0.429 61.852 61.300 0.205 0.000 1.470 81 I CB -0.156 37.899 38.000 0.092 0.000 1.112 81 I HN 0.217 nan 8.210 nan 0.000 0.437 82 A N 1.001 123.891 122.820 0.117 0.000 2.287 82 A HA 0.631 4.954 4.320 0.005 0.000 0.273 82 A C 0.489 177.817 177.584 -0.427 0.000 1.091 82 A CA -0.092 51.928 52.037 -0.027 0.000 0.817 82 A CB 0.270 19.221 19.000 -0.081 0.000 1.069 82 A HN 0.262 nan 8.150 nan 0.000 0.492 83 A N 1.606 123.766 122.820 -1.100 0.000 2.445 83 A HA 0.505 4.829 4.320 0.005 0.000 0.242 83 A C -1.327 175.859 177.584 -0.662 0.000 1.075 83 A CA -0.938 50.145 52.037 -1.590 0.000 0.777 83 A CB -0.464 17.374 19.000 -1.937 0.000 1.013 83 A HN 0.584 nan 8.150 nan 0.000 0.493 84 P HA -0.200 nan 4.420 nan 0.000 0.216 84 P C 0.608 177.789 177.300 -0.198 0.000 1.154 84 P CA 1.765 64.726 63.100 -0.232 0.000 0.865 84 P CB -0.043 31.570 31.700 -0.145 0.000 0.789 85 D N -2.229 118.040 120.400 -0.217 0.000 2.378 85 D HA 0.002 4.645 4.640 0.005 0.000 0.227 85 D C 1.458 177.670 176.300 -0.148 0.000 1.012 85 D CA 1.095 55.006 54.000 -0.149 0.000 0.905 85 D CB -0.578 40.148 40.800 -0.122 0.000 0.895 85 D HN 0.307 nan 8.370 nan 0.000 0.532 86 G N 1.007 109.691 108.800 -0.194 0.000 2.213 86 G HA2 -0.306 3.658 3.960 0.005 0.000 0.226 86 G HA3 -0.306 3.658 3.960 0.005 0.000 0.226 86 G C 0.411 175.221 174.900 -0.150 0.000 0.992 86 G CA -0.189 44.821 45.100 -0.150 0.000 0.632 86 G HN 0.408 nan 8.290 nan 0.000 0.511 87 R N 0.649 121.031 120.500 -0.197 0.000 2.538 87 R HA 0.423 4.766 4.340 0.005 0.000 0.282 87 R C 1.011 177.247 176.300 -0.107 0.000 1.009 87 R CA -0.014 56.001 56.100 -0.141 0.000 1.063 87 R CB 0.075 30.273 30.300 -0.170 0.000 0.945 87 R HN 0.358 nan 8.270 nan 0.000 0.414 88 L N 3.420 124.639 121.223 -0.006 0.000 2.439 88 L HA 0.099 4.442 4.340 0.005 0.000 0.269 88 L C 1.042 178.031 176.870 0.199 0.000 1.179 88 L CA -0.227 54.655 54.840 0.070 0.000 0.828 88 L CB 0.374 42.471 42.059 0.063 0.000 1.106 88 L HN 0.570 nan 8.230 nan 0.000 0.467 89 H N 3.757 122.934 119.070 0.179 0.000 2.690 89 H HA 0.083 4.642 4.556 0.005 0.000 0.365 89 H C -1.966 173.396 175.328 0.057 0.000 1.142 89 H CA -1.676 54.512 56.048 0.233 0.000 1.417 89 H CB 1.663 31.542 29.762 0.195 0.000 1.446 89 H HN 0.313 nan 8.280 nan 0.000 0.599 90 P HA -0.174 nan 4.420 nan 0.000 0.216 90 P C 1.724 179.109 177.300 0.141 0.000 1.150 90 P CA 0.938 64.059 63.100 0.035 0.000 0.843 90 P CB 0.307 31.919 31.700 -0.148 0.000 0.787 91 V N -0.558 119.570 119.914 0.356 0.000 2.392 91 V HA -0.297 3.826 4.120 0.005 0.000 0.249 91 V C 2.361 178.476 176.094 0.035 0.000 1.059 91 V CA 1.918 64.254 62.300 0.060 0.000 1.051 91 V CB -1.105 30.615 31.823 -0.173 0.000 0.658 91 V HN 0.203 nan 8.190 nan 0.000 0.455 92 Q N -0.942 118.902 119.800 0.072 0.000 2.083 92 Q HA -0.247 4.096 4.340 0.005 0.000 0.198 92 Q C 2.334 178.358 176.000 0.041 0.000 0.969 92 Q CA 1.588 57.419 55.803 0.046 0.000 0.838 92 Q CB -0.257 28.516 28.738 0.058 0.000 0.900 92 Q HN 0.492 nan 8.270 nan 0.000 0.436 93 Q N 0.771 120.604 119.800 0.056 0.000 2.124 93 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 93 Q C 1.863 177.883 176.000 0.034 0.000 0.977 93 Q CA 1.782 57.606 55.803 0.035 0.000 0.850 93 Q CB -0.481 28.281 28.738 0.041 0.000 0.901 93 Q HN 0.390 nan 8.270 nan 0.000 0.429 94 A N 0.234 123.086 122.820 0.053 0.000 1.859 94 A HA -0.237 4.087 4.320 0.005 0.000 0.217 94 A C 2.036 179.667 177.584 0.078 0.000 1.198 94 A CA 2.165 54.251 52.037 0.082 0.000 0.629 94 A CB -0.695 18.322 19.000 0.028 0.000 0.830 94 A HN 0.440 nan 8.150 nan 0.000 0.446 95 M N -0.228 119.385 119.600 0.021 0.000 2.106 95 M HA -0.147 4.337 4.480 0.005 0.000 0.259 95 M C 2.197 178.489 176.300 -0.014 0.000 1.068 95 M CA 1.419 56.720 55.300 0.003 0.000 1.100 95 M CB -1.295 31.300 32.600 -0.008 0.000 1.351 95 M HN 0.473 nan 8.290 nan 0.000 0.404 96 I N 0.002 120.561 120.570 -0.020 0.000 2.179 96 I HA -0.288 3.885 4.170 0.005 0.000 0.242 96 I C 1.705 177.715 176.117 -0.179 0.000 1.088 96 I CA 1.344 62.607 61.300 -0.062 0.000 1.357 96 I CB -1.017 36.959 38.000 -0.040 0.000 1.051 96 I HN 0.268 nan 8.210 nan 0.000 0.409 97 D N -0.244 120.063 120.400 -0.154 0.000 2.269 97 D HA -0.128 4.515 4.640 0.005 0.000 0.208 97 D C 1.757 177.688 176.300 -0.614 0.000 0.963 97 D CA 1.146 54.951 54.000 -0.325 0.000 0.864 97 D CB -0.243 40.423 40.800 -0.223 0.000 0.936 97 D HN 0.490 nan 8.370 nan 0.000 0.505 98 H N 0.093 118.995 119.070 -0.280 0.000 2.549 98 H HA 0.042 4.601 4.556 0.005 0.000 0.279 98 H C -0.093 175.135 175.328 -0.166 0.000 1.018 98 H CA 0.083 55.998 56.048 -0.221 0.000 1.175 98 H CB 0.241 29.943 29.762 -0.101 0.000 1.485 98 H HN 0.250 nan 8.280 nan 0.000 0.543 99 H N -0.522 118.554 119.070 0.010 0.000 2.750 99 H HA -0.111 4.448 4.556 0.005 0.000 0.327 99 H C 1.352 176.675 175.328 -0.008 0.000 1.199 99 H CA 0.696 56.741 56.048 -0.005 0.000 1.149 99 H CB -1.930 27.822 29.762 -0.017 0.000 1.543 99 H HN 0.568 nan 8.280 nan 0.000 0.427 100 G N 0.017 108.847 108.800 0.051 0.000 3.141 100 G HA2 0.239 4.202 3.960 0.005 0.000 0.218 100 G HA3 0.239 4.202 3.960 0.005 0.000 0.218 100 G C 0.590 175.467 174.900 -0.037 0.000 1.170 100 G CA 0.629 45.717 45.100 -0.021 0.000 0.769 100 G HN 0.618 nan 8.290 nan 0.000 0.546 101 S N -1.934 113.778 115.700 0.019 0.000 2.595 101 S HA 0.654 5.127 4.470 0.005 0.000 0.281 101 S C -0.167 174.452 174.600 0.032 0.000 1.117 101 S CA -0.706 57.505 58.200 0.018 0.000 0.873 101 S CB 2.609 65.830 63.200 0.035 0.000 1.108 101 S HN 0.107 nan 8.310 nan 0.000 0.477 102 Q N -0.129 119.686 119.800 0.024 0.000 2.125 102 Q HA 0.131 4.474 4.340 0.005 0.000 0.164 102 Q C 2.193 178.213 176.000 0.033 0.000 0.559 102 Q CA 0.628 56.442 55.803 0.017 0.000 0.782 102 Q CB -0.294 28.440 28.738 -0.006 0.000 1.078 102 Q HN 0.978 nan 8.270 nan 0.000 0.431 103 C N -0.265 119.061 119.300 0.043 0.000 2.448 103 C HA 0.413 4.876 4.460 0.005 0.000 0.280 103 C C 1.744 176.798 174.990 0.106 0.000 1.398 103 C CA 0.730 59.785 59.018 0.062 0.000 1.774 103 C CB -0.744 27.027 27.740 0.052 0.000 1.888 103 C HN 0.864 nan 8.230 nan 0.000 0.519 104 G N -0.108 108.762 108.800 0.116 0.000 2.399 104 G HA2 -0.350 3.613 3.960 0.005 0.000 0.216 104 G HA3 -0.350 3.613 3.960 0.005 0.000 0.216 104 G C 0.629 175.629 174.900 0.167 0.000 1.096 104 G CA 0.497 45.670 45.100 0.121 0.000 0.650 104 G HN 0.508 nan 8.290 nan 0.000 0.512 105 F N 2.138 122.115 119.950 0.045 0.000 2.250 105 F HA -0.090 4.438 4.527 0.001 0.000 0.301 105 F C 2.792 178.634 175.800 0.069 0.000 1.077 105 F CA 2.562 60.590 58.000 0.047 0.000 1.348 105 F CB -0.050 38.971 39.000 0.035 0.000 1.040 105 F HN 0.663 nan 8.300 nan 0.000 0.509 106 C N -1.877 117.593 119.300 0.283 0.000 2.673 106 C HA 0.220 4.683 4.460 0.005 0.000 0.274 106 C C 2.196 177.355 174.990 0.282 0.000 1.276 106 C CA 0.406 59.581 59.018 0.262 0.000 1.701 106 C CB -1.695 26.284 27.740 0.399 0.000 1.836 106 C HN 0.328 nan 8.230 nan 0.000 0.596 107 T N 2.697 117.362 114.554 0.186 0.000 2.809 107 T HA 0.024 4.378 4.350 0.005 0.000 0.260 107 T C -0.400 174.373 174.700 0.122 0.000 1.039 107 T CA 1.871 64.089 62.100 0.197 0.000 1.141 107 T CB -1.161 67.776 68.868 0.115 0.000 0.869 107 T HN 0.363 nan 8.240 nan 0.000 0.437 108 P HA -0.107 nan 4.420 nan 0.000 0.217 108 P C 1.719 179.007 177.300 -0.021 0.000 1.151 108 P CA 1.279 64.366 63.100 -0.022 0.000 0.849 108 P CB -0.509 31.142 31.700 -0.082 0.000 0.787 109 G N -1.435 107.338 108.800 -0.045 0.000 2.433 109 G HA2 -0.256 3.708 3.960 0.005 0.000 0.216 109 G HA3 -0.256 3.708 3.960 0.005 0.000 0.216 109 G C 1.347 176.173 174.900 -0.124 0.000 1.186 109 G CA 0.475 45.501 45.100 -0.122 0.000 0.779 109 G HN 0.191 nan 8.290 nan 0.000 0.543 110 F N 0.629 120.579 119.950 -0.001 0.000 2.146 110 F HA 0.038 4.568 4.527 0.004 0.000 0.298 110 F C 2.712 178.495 175.800 -0.027 0.000 1.096 110 F CA 0.575 58.577 58.000 0.003 0.000 1.275 110 F CB -0.028 38.985 39.000 0.021 0.000 1.008 110 F HN 0.010 nan 8.300 nan 0.000 0.480 111 I N -0.385 120.277 120.570 0.154 0.000 2.163 111 I HA -0.265 3.908 4.170 0.005 0.000 0.243 111 I C 2.379 178.480 176.117 -0.026 0.000 1.085 111 I CA 1.289 62.608 61.300 0.031 0.000 1.347 111 I CB -1.153 36.850 38.000 0.005 0.000 1.044 111 I HN -0.010 nan 8.210 nan 0.000 0.408 112 V N 0.638 120.538 119.914 -0.025 0.000 2.255 112 V HA -0.274 3.849 4.120 0.005 0.000 0.247 112 V C 2.627 178.703 176.094 -0.030 0.000 1.051 112 V CA 2.111 64.385 62.300 -0.043 0.000 1.018 112 V CB -0.817 30.979 31.823 -0.045 0.000 0.641 112 V HN 0.369 nan 8.190 nan 0.000 0.445 113 S N -0.367 115.322 115.700 -0.018 0.000 2.370 113 S HA -0.239 4.234 4.470 0.005 0.000 0.226 113 S C 1.950 176.581 174.600 0.051 0.000 1.033 113 S CA 2.044 60.250 58.200 0.010 0.000 1.011 113 S CB -0.392 62.808 63.200 0.001 0.000 0.852 113 S HN 0.487 nan 8.310 nan 0.000 0.457 114 M N 0.929 120.566 119.600 0.062 0.000 2.117 114 M HA -0.111 4.372 4.480 0.005 0.000 0.262 114 M C 2.527 178.842 176.300 0.026 0.000 1.065 114 M CA 1.445 56.784 55.300 0.064 0.000 1.114 114 M CB -0.631 31.986 32.600 0.029 0.000 1.361 114 M HN 0.411 nan 8.290 nan 0.000 0.408 115 A N 0.582 123.347 122.820 -0.091 0.000 1.858 115 A HA -0.048 4.276 4.320 0.005 0.000 0.216 115 A C 2.383 179.985 177.584 0.031 0.000 1.190 115 A CA 1.938 53.865 52.037 -0.183 0.000 0.617 115 A CB -1.059 17.754 19.000 -0.313 0.000 0.827 115 A HN 0.486 nan 8.150 nan 0.000 0.443 116 A N -0.399 122.433 122.820 0.019 0.000 2.024 116 A HA 0.146 4.469 4.320 0.005 0.000 0.220 116 A C 2.395 180.024 177.584 0.074 0.000 1.164 116 A CA 2.115 54.176 52.037 0.040 0.000 0.643 116 A CB -0.800 18.209 19.000 0.016 0.000 0.806 116 A HN 1.005 nan 8.150 nan 0.000 0.451 117 A N -1.574 121.311 122.820 0.108 0.000 1.874 117 A HA -0.123 4.200 4.320 0.005 0.000 0.214 117 A C 2.100 179.781 177.584 0.162 0.000 1.189 117 A CA 1.407 53.521 52.037 0.128 0.000 0.615 117 A CB -0.953 18.162 19.000 0.193 0.000 0.830 117 A HN 0.689 nan 8.150 nan 0.000 0.443 118 H N -0.071 119.056 119.070 0.095 0.000 2.319 118 H HA -0.225 4.335 4.556 0.006 0.000 0.297 118 H C 1.796 177.160 175.328 0.060 0.000 1.097 118 H CA 2.321 58.432 56.048 0.106 0.000 1.285 118 H CB -0.265 29.600 29.762 0.172 0.000 1.368 118 H HN 0.518 nan 8.280 nan 0.000 0.495 119 D N -0.136 120.381 120.400 0.194 0.000 2.271 119 D HA -0.133 4.510 4.640 0.005 0.000 0.207 119 D C 1.612 177.911 176.300 -0.002 0.000 0.983 119 D CA 1.038 55.085 54.000 0.079 0.000 0.878 119 D CB -0.005 40.834 40.800 0.064 0.000 0.920 119 D HN 0.276 nan 8.370 nan 0.000 0.479 120 R N -0.500 119.996 120.500 -0.007 0.000 2.565 120 R HA 0.072 4.415 4.340 0.005 0.000 0.347 120 R C -0.303 175.966 176.300 -0.052 0.000 1.010 120 R CA -0.009 56.074 56.100 -0.028 0.000 1.126 120 R CB 0.626 30.917 30.300 -0.016 0.000 1.331 120 R HN -0.009 nan 8.270 nan 0.000 0.552 121 D N 1.890 122.240 120.400 -0.083 0.000 2.751 121 D HA -0.184 4.460 4.640 0.005 0.000 0.233 121 D C -0.690 175.565 176.300 -0.076 0.000 1.149 121 D CA 0.942 54.879 54.000 -0.105 0.000 0.682 121 D CB -0.148 40.590 40.800 -0.104 0.000 1.068 121 D HN 0.201 nan 8.370 nan 0.000 0.429 122 R N 0.258 120.727 120.500 -0.051 0.000 2.457 122 R HA 0.315 4.658 4.340 0.005 0.000 0.284 122 R C 1.345 177.540 176.300 -0.175 0.000 1.024 122 R CA -0.291 55.754 56.100 -0.092 0.000 1.025 122 R CB 1.026 31.286 30.300 -0.066 0.000 1.063 122 R HN 0.112 nan 8.270 nan 0.000 0.493 123 K N 0.895 121.082 120.400 -0.356 0.000 2.483 123 K HA 0.050 4.373 4.320 0.005 0.000 0.206 123 K C -0.420 175.557 176.600 -1.039 0.000 1.086 123 K CA -0.054 55.732 56.287 -0.836 0.000 1.052 123 K CB 0.835 33.071 32.500 -0.440 0.000 0.904 123 K HN 0.539 nan 8.250 nan 0.000 0.557 124 D N 1.202 121.275 120.400 -0.545 0.000 2.608 124 D HA -0.012 4.632 4.640 0.005 0.000 0.224 124 D C 0.551 176.709 176.300 -0.237 0.000 1.123 124 D CA -0.303 53.495 54.000 -0.336 0.000 1.030 124 D CB -0.314 40.389 40.800 -0.162 0.000 1.093 124 D HN 0.157 nan 8.370 nan 0.000 0.497 125 Y N 0.967 121.268 120.300 0.002 0.000 2.030 125 Y HA -0.276 4.277 4.550 0.006 0.000 0.274 125 Y C 2.087 177.987 175.900 0.000 0.000 1.153 125 Y CA 1.082 59.187 58.100 0.009 0.000 1.115 125 Y CB -0.138 38.327 38.460 0.008 0.000 0.969 125 Y HN 0.186 nan 8.280 nan 0.000 0.488 126 D N 0.295 120.775 120.400 0.133 0.000 2.154 126 D HA -0.211 4.432 4.640 0.005 0.000 0.190 126 D C 1.573 177.894 176.300 0.034 0.000 1.003 126 D CA 1.926 55.956 54.000 0.049 0.000 0.849 126 D CB -0.484 40.325 40.800 0.015 0.000 0.942 126 D HN 0.460 nan 8.370 nan 0.000 0.446 127 D N -0.120 120.292 120.400 0.020 0.000 2.183 127 D HA -0.076 4.567 4.640 0.005 0.000 0.203 127 D C 2.184 178.504 176.300 0.034 0.000 0.969 127 D CA 0.163 54.174 54.000 0.019 0.000 0.842 127 D CB -0.049 40.753 40.800 0.003 0.000 0.957 127 D HN 0.109 nan 8.370 nan 0.000 0.484 128 L N 0.416 121.670 121.223 0.052 0.000 2.201 128 L HA -0.035 4.308 4.340 0.005 0.000 0.212 128 L C 2.103 179.026 176.870 0.088 0.000 1.105 128 L CA 1.087 55.971 54.840 0.073 0.000 0.775 128 L CB -0.540 41.588 42.059 0.115 0.000 0.913 128 L HN 0.063 nan 8.230 nan 0.000 0.440 129 L N -1.992 119.296 121.223 0.108 0.000 2.693 129 L HA 0.225 4.569 4.340 0.005 0.000 0.235 129 L C 2.278 179.175 176.870 0.045 0.000 1.127 129 L CA 0.287 55.194 54.840 0.112 0.000 0.914 129 L CB -0.494 41.706 42.059 0.234 0.000 1.193 129 L HN 0.093 nan 8.230 nan 0.000 0.502 130 A N 1.136 123.969 122.820 0.023 0.000 1.971 130 A HA -0.212 4.111 4.320 0.005 0.000 0.222 130 A C 2.122 179.707 177.584 0.002 0.000 1.182 130 A CA 2.106 54.145 52.037 0.004 0.000 0.649 130 A CB -0.883 18.129 19.000 0.020 0.000 0.818 130 A HN 0.457 nan 8.150 nan 0.000 0.458 131 G N -1.294 107.499 108.800 -0.012 0.000 3.088 131 G HA2 0.208 4.171 3.960 0.005 0.000 0.212 131 G HA3 0.208 4.171 3.960 0.005 0.000 0.212 131 G C -0.030 174.818 174.900 -0.087 0.000 1.173 131 G CA -0.044 45.037 45.100 -0.031 0.000 0.779 131 G HN 0.527 nan 8.290 nan 0.000 0.540 132 N N 0.513 119.133 118.700 -0.133 0.000 2.626 132 N HA 0.426 5.169 4.740 0.005 0.000 0.242 132 N C -0.505 174.998 175.510 -0.013 0.000 1.005 132 N CA -0.363 52.480 53.050 -0.345 0.000 0.905 132 N CB 1.774 39.575 38.487 -1.143 0.000 1.128 132 N HN 0.012 nan 8.380 nan 0.000 0.512 133 L N 0.814 122.094 121.223 0.094 0.000 2.397 133 L HA 0.432 4.776 4.340 0.005 0.000 0.271 133 L C 0.065 177.164 176.870 0.383 0.000 1.148 133 L CA -0.579 54.438 54.840 0.295 0.000 0.825 133 L CB 0.797 42.962 42.059 0.178 0.000 1.117 133 L HN 0.490 nan 8.230 nan 0.000 0.456 134 C N 3.311 122.874 119.300 0.439 0.000 2.431 134 C HA 0.464 4.927 4.460 0.005 0.000 0.321 134 C C 1.009 175.947 174.990 -0.087 0.000 1.202 134 C CA -0.725 58.401 59.018 0.180 0.000 1.398 134 C CB 1.442 29.290 27.740 0.181 0.000 2.047 134 C HN 0.976 nan 8.230 nan 0.000 0.465 135 R N 2.821 123.305 120.500 -0.026 0.000 2.300 135 R HA 0.237 4.580 4.340 0.005 0.000 0.199 135 R C 1.360 177.604 176.300 -0.093 0.000 0.920 135 R CA 1.403 57.470 56.100 -0.056 0.000 1.046 135 R CB -0.740 29.552 30.300 -0.013 0.000 0.984 135 R HN 0.872 nan 8.270 nan 0.000 0.493 136 C N -1.573 117.668 119.300 -0.099 0.000 2.524 136 C HA 0.156 4.619 4.460 0.005 0.000 0.284 136 C C 2.119 177.037 174.990 -0.121 0.000 1.346 136 C CA 1.037 60.003 59.018 -0.086 0.000 1.739 136 C CB 0.046 27.761 27.740 -0.042 0.000 2.119 136 C HN 0.683 nan 8.230 nan 0.000 0.501 137 T N -3.590 110.850 114.554 -0.190 0.000 2.985 137 T HA 0.394 4.748 4.350 0.005 0.000 0.254 137 T C 1.459 176.049 174.700 -0.183 0.000 1.021 137 T CA 1.296 63.301 62.100 -0.157 0.000 0.957 137 T CB 0.350 69.130 68.868 -0.148 0.000 1.047 137 T HN 0.811 nan 8.240 nan 0.000 0.511 138 G N 0.734 109.334 108.800 -0.333 0.000 2.225 138 G HA2 -0.361 3.603 3.960 0.005 0.000 0.254 138 G HA3 -0.361 3.603 3.960 0.005 0.000 0.254 138 G C 0.633 175.527 174.900 -0.010 0.000 0.988 138 G CA 0.446 45.439 45.100 -0.180 0.000 0.625 138 G HN 0.643 nan 8.290 nan 0.000 0.527 139 Y N -2.289 117.991 120.300 -0.032 0.000 2.825 139 Y HA -0.358 4.196 4.550 0.006 0.000 0.474 139 Y C 2.839 178.704 175.900 -0.059 0.000 1.332 139 Y CA 2.001 60.068 58.100 -0.054 0.000 2.426 139 Y CB -1.878 36.585 38.460 0.005 0.000 0.958 139 Y HN 1.206 nan 8.280 nan 0.000 0.507 140 A N 0.748 123.657 122.820 0.147 0.000 1.896 140 A HA -0.254 4.069 4.320 0.005 0.000 0.220 140 A C -0.087 177.517 177.584 0.034 0.000 1.206 140 A CA 2.633 54.716 52.037 0.076 0.000 0.647 140 A CB -1.818 17.220 19.000 0.064 0.000 0.828 140 A HN 0.529 nan 8.150 nan 0.000 0.455 141 P HA -0.058 nan 4.420 nan 0.000 0.221 141 P C 1.499 178.786 177.300 -0.022 0.000 1.150 141 P CA 0.955 64.078 63.100 0.040 0.000 0.800 141 P CB -0.136 31.598 31.700 0.056 0.000 0.787 142 I N -0.573 119.956 120.570 -0.067 0.000 2.353 142 I HA -0.167 4.006 4.170 0.005 0.000 0.248 142 I C 2.678 178.694 176.117 -0.168 0.000 1.119 142 I CA 0.813 62.020 61.300 -0.155 0.000 1.417 142 I CB -0.511 37.325 38.000 -0.274 0.000 1.078 142 I HN -0.111 nan 8.210 nan 0.000 0.421 143 L N 0.718 121.870 121.223 -0.119 0.000 2.042 143 L HA -0.244 4.099 4.340 0.005 0.000 0.210 143 L C 2.860 179.608 176.870 -0.203 0.000 1.076 143 L CA 1.533 56.279 54.840 -0.158 0.000 0.749 143 L CB -0.258 41.767 42.059 -0.058 0.000 0.893 143 L HN 0.174 nan 8.230 nan 0.000 0.432 144 R N -0.600 119.798 120.500 -0.171 0.000 2.083 144 R HA -0.203 4.140 4.340 0.005 0.000 0.237 144 R C 2.321 178.350 176.300 -0.453 0.000 1.137 144 R CA 1.489 57.415 56.100 -0.291 0.000 0.951 144 R CB -0.591 29.556 30.300 -0.255 0.000 0.851 144 R HN 0.465 nan 8.270 nan 0.000 0.434 145 A N 1.242 123.853 122.820 -0.348 0.000 1.883 145 A HA -0.176 4.148 4.320 0.005 0.000 0.217 145 A C 2.403 179.829 177.584 -0.263 0.000 1.186 145 A CA 1.863 53.723 52.037 -0.296 0.000 0.624 145 A CB -0.853 18.070 19.000 -0.129 0.000 0.822 145 A HN 0.429 nan 8.150 nan 0.000 0.444 146 A N -0.410 122.216 122.820 -0.324 0.000 1.908 146 A HA -0.205 4.118 4.320 0.005 0.000 0.218 146 A C 1.926 179.335 177.584 -0.292 0.000 1.181 146 A CA 1.876 53.662 52.037 -0.417 0.000 0.627 146 A CB -0.551 17.874 19.000 -0.959 0.000 0.818 146 A HN 0.659 nan 8.150 nan 0.000 0.445 147 E N -0.383 119.656 120.200 -0.268 0.000 2.028 147 E HA -0.063 4.290 4.350 0.005 0.000 0.191 147 E C 2.300 178.867 176.600 -0.055 0.000 0.988 147 E CA 0.982 57.331 56.400 -0.085 0.000 0.799 147 E CB -0.318 29.350 29.700 -0.054 0.000 0.755 147 E HN 0.597 nan 8.360 nan 0.000 0.447 148 A N 0.932 123.669 122.820 -0.139 0.000 2.024 148 A HA -0.120 4.204 4.320 0.005 0.000 0.220 148 A C 2.181 179.763 177.584 -0.004 0.000 1.164 148 A CA 1.725 53.709 52.037 -0.089 0.000 0.643 148 A CB -0.398 18.485 19.000 -0.195 0.000 0.806 148 A HN 0.287 nan 8.150 nan 0.000 0.451 149 A N -1.260 121.568 122.820 0.014 0.000 2.220 149 A HA 0.566 4.889 4.320 0.005 0.000 0.211 149 A C 2.117 179.826 177.584 0.208 0.000 1.176 149 A CA 1.010 53.099 52.037 0.087 0.000 0.834 149 A CB -0.439 18.596 19.000 0.058 0.000 0.868 149 A HN 0.861 nan 8.150 nan 0.000 0.488 150 A N 0.030 122.953 122.820 0.172 0.000 2.067 150 A HA 0.226 4.549 4.320 0.005 0.000 0.219 150 A C 1.754 179.396 177.584 0.096 0.000 1.158 150 A CA 1.193 53.334 52.037 0.172 0.000 0.661 150 A CB -0.754 18.340 19.000 0.155 0.000 0.801 150 A HN 0.753 nan 8.150 nan 0.000 0.452 151 G N 0.377 109.227 108.800 0.085 0.000 3.401 151 G HA2 0.449 4.412 3.960 0.005 0.000 0.251 151 G HA3 0.449 4.412 3.960 0.005 0.000 0.251 151 G C -0.347 174.594 174.900 0.067 0.000 0.960 151 G CA -0.172 44.960 45.100 0.053 0.000 1.900 151 G HN 0.282 nan 8.290 nan 0.000 0.645 152 E N 0.976 121.236 120.200 0.101 0.000 2.347 152 E HA 0.187 4.540 4.350 0.005 0.000 0.285 152 E C -2.827 173.841 176.600 0.114 0.000 0.925 152 E CA -1.450 55.016 56.400 0.109 0.000 0.779 152 E CB 2.708 32.487 29.700 0.133 0.000 1.233 152 E HN 0.068 nan 8.360 nan 0.000 0.414 153 P HA 0.060 nan 4.420 nan 0.000 0.262 153 P C -2.403 174.911 177.300 0.023 0.000 1.182 153 P CA -0.805 62.296 63.100 0.002 0.000 0.761 153 P CB -0.453 31.239 31.700 -0.014 0.000 0.795 154 P HA 0.006 nan 4.420 nan 0.000 0.267 154 P C -0.196 176.964 177.300 -0.234 0.000 1.201 154 P CA 0.268 63.361 63.100 -0.010 0.000 0.775 154 P CB 0.247 31.899 31.700 -0.079 0.000 0.854 155 A N 1.962 124.497 122.820 -0.475 0.000 2.404 155 A HA 0.150 4.473 4.320 0.005 0.000 0.273 155 A C 1.055 178.159 177.584 -0.801 0.000 1.144 155 A CA -0.174 51.230 52.037 -1.054 0.000 0.806 155 A CB -0.457 17.486 19.000 -1.761 0.000 1.080 155 A HN 0.679 nan 8.150 nan 0.000 0.509 156 D N 1.935 122.021 120.400 -0.524 0.000 2.097 156 D HA -0.290 4.353 4.640 0.005 0.000 0.195 156 D C 1.325 177.547 176.300 -0.129 0.000 0.989 156 D CA 1.707 55.592 54.000 -0.192 0.000 0.827 156 D CB -0.541 40.255 40.800 -0.006 0.000 0.966 156 D HN 0.842 nan 8.370 nan 0.000 0.456 157 W N 0.848 122.159 121.300 0.017 0.000 2.387 157 W HA 0.042 4.706 4.660 0.006 0.000 0.272 157 W C 1.455 177.995 176.519 0.035 0.000 1.224 157 W CA 0.144 57.504 57.345 0.024 0.000 1.210 157 W CB -0.598 28.874 29.460 0.021 0.000 1.125 157 W HN -0.013 nan 8.180 nan 0.000 0.572 158 L N 0.644 121.676 121.223 -0.318 0.000 2.270 158 L HA -0.043 4.301 4.340 0.005 0.000 0.210 158 L C 2.696 179.538 176.870 -0.046 0.000 1.104 158 L CA 1.057 55.829 54.840 -0.115 0.000 0.804 158 L CB -0.466 41.472 42.059 -0.202 0.000 0.937 158 L HN 0.100 nan 8.230 nan 0.000 0.450 159 Q N -0.212 119.541 119.800 -0.078 0.000 2.245 159 Q HA -0.056 4.287 4.340 0.005 0.000 0.201 159 Q C 2.369 178.379 176.000 0.017 0.000 0.955 159 Q CA 1.066 56.852 55.803 -0.028 0.000 0.870 159 Q CB -0.218 28.494 28.738 -0.043 0.000 0.945 159 Q HN 0.474 nan 8.270 nan 0.000 0.461 160 A N 1.812 124.656 122.820 0.040 0.000 2.084 160 A HA -0.245 4.078 4.320 0.005 0.000 0.221 160 A C 1.308 178.940 177.584 0.080 0.000 1.161 160 A CA 1.727 53.804 52.037 0.067 0.000 0.653 160 A CB -0.404 18.651 19.000 0.092 0.000 0.802 160 A HN 0.236 nan 8.150 nan 0.000 0.457 161 D N 0.187 120.632 120.400 0.074 0.000 2.263 161 D HA -0.025 4.618 4.640 0.005 0.000 0.208 161 D C 2.123 178.489 176.300 0.110 0.000 0.971 161 D CA 1.118 55.168 54.000 0.084 0.000 0.867 161 D CB -0.432 40.397 40.800 0.049 0.000 0.929 161 D HN 0.474 nan 8.370 nan 0.000 0.492 162 A N 1.455 124.323 122.820 0.080 0.000 1.927 162 A HA -0.211 4.112 4.320 0.005 0.000 0.220 162 A C 2.159 179.803 177.584 0.101 0.000 1.185 162 A CA 2.098 54.181 52.037 0.077 0.000 0.639 162 A CB -0.857 18.170 19.000 0.045 0.000 0.820 162 A HN 0.256 nan 8.150 nan 0.000 0.451 163 A N -1.856 121.023 122.820 0.098 0.000 2.207 163 A HA 0.296 4.619 4.320 0.005 0.000 0.205 163 A C 0.459 178.123 177.584 0.134 0.000 1.310 163 A CA 0.147 52.238 52.037 0.090 0.000 0.926 163 A CB -0.975 18.068 19.000 0.072 0.000 0.778 163 A HN 0.567 nan 8.150 nan 0.000 0.497 164 F N -1.082 118.881 119.950 0.022 0.000 2.399 164 F HA 0.434 4.964 4.527 0.006 0.000 0.334 164 F C 1.178 176.991 175.800 0.021 0.000 1.097 164 F CA 0.399 58.414 58.000 0.024 0.000 1.076 164 F CB 1.130 40.151 39.000 0.035 0.000 1.162 164 F HN 0.069 nan 8.300 nan 0.000 0.495 165 T N 4.453 118.263 114.554 -1.239 0.000 4.194 165 T HA -0.177 4.176 4.350 0.005 0.000 0.339 165 T C -0.642 173.841 174.700 -0.361 0.000 0.757 165 T CA 1.330 62.869 62.100 -0.934 0.000 1.931 165 T CB -1.503 66.875 68.868 -0.817 0.000 1.886 165 T HN 0.531 nan 8.240 nan 0.000 0.878 180 A N -0.234 122.632 122.820 0.076 0.000 2.596 180 A HA 0.482 4.805 4.320 0.005 0.000 0.305 180 A C -2.078 175.527 177.584 0.035 0.000 1.032 180 A CA -0.573 51.494 52.037 0.050 0.000 0.776 180 A CB 0.064 19.112 19.000 0.079 0.000 1.253 180 A HN 0.163 nan 8.150 nan 0.000 0.402 181 F N 2.298 122.056 119.950 -0.320 0.000 2.410 181 F HA 0.695 5.225 4.527 0.005 0.000 0.348 181 F C -0.488 175.084 175.800 -0.380 0.000 1.106 181 F CA -1.151 56.542 58.000 -0.513 0.000 1.163 181 F CB 1.215 39.471 39.000 -1.240 0.000 1.129 181 F HN 0.308 nan 8.300 nan 0.000 0.516 182 L N 8.753 129.462 121.223 -0.858 0.000 2.581 182 L HA 0.357 4.700 4.340 0.005 0.000 0.241 182 L C -2.107 174.241 176.870 -0.871 0.000 1.265 182 L CA -1.673 52.754 54.840 -0.689 0.000 0.954 182 L CB 0.240 42.109 42.059 -0.316 0.000 1.269 182 L HN 0.433 nan 8.230 nan 0.000 0.475 183 P HA 0.014 nan 4.420 nan 0.000 0.266 183 P C -0.089 177.026 177.300 -0.309 0.000 1.195 183 P CA 0.159 62.815 63.100 -0.740 0.000 0.768 183 P CB 1.214 32.563 31.700 -0.584 0.000 0.838 184 E N 0.313 120.421 120.200 -0.152 0.000 2.431 184 E HA 0.057 4.410 4.350 0.005 0.000 0.200 184 E C 0.481 177.065 176.600 -0.026 0.000 0.995 184 E CA 0.631 56.991 56.400 -0.066 0.000 0.915 184 E CB 0.455 30.129 29.700 -0.044 0.000 0.930 184 E HN 0.604 nan 8.360 nan 0.000 0.496 185 T N -2.391 112.156 114.554 -0.012 0.000 2.912 185 T HA 0.301 4.654 4.350 0.005 0.000 0.299 185 T C 0.850 175.582 174.700 0.053 0.000 1.052 185 T CA -0.671 61.446 62.100 0.027 0.000 0.996 185 T CB 1.912 70.809 68.868 0.049 0.000 1.070 185 T HN -0.274 nan 8.240 nan 0.000 0.465 186 S N 1.387 117.134 115.700 0.078 0.000 2.420 186 S HA -0.147 4.327 4.470 0.005 0.000 0.237 186 S C 1.382 176.098 174.600 0.194 0.000 1.023 186 S CA 1.575 59.862 58.200 0.146 0.000 0.991 186 S CB -0.459 62.850 63.200 0.183 0.000 0.792 186 S HN 0.809 nan 8.310 nan 0.000 0.488 187 D N 1.600 122.091 120.400 0.152 0.000 2.097 187 D HA 0.070 4.713 4.640 0.005 0.000 0.197 187 D C 2.232 178.649 176.300 0.195 0.000 0.984 187 D CA 1.245 55.344 54.000 0.165 0.000 0.826 187 D CB -0.577 40.295 40.800 0.119 0.000 0.973 187 D HN 0.356 nan 8.370 nan 0.000 0.460 188 A N 0.595 123.521 122.820 0.176 0.000 1.908 188 A HA -0.166 4.157 4.320 0.005 0.000 0.218 188 A C 2.103 179.891 177.584 0.339 0.000 1.181 188 A CA 1.231 53.412 52.037 0.240 0.000 0.627 188 A CB -0.783 18.344 19.000 0.212 0.000 0.818 188 A HN 0.267 nan 8.150 nan 0.000 0.445 189 L N -0.131 121.234 121.223 0.237 0.000 1.955 189 L HA -0.088 4.255 4.340 0.005 0.000 0.213 189 L C 2.719 179.791 176.870 0.337 0.000 1.072 189 L CA 2.569 57.541 54.840 0.219 0.000 0.755 189 L CB -1.138 40.867 42.059 -0.090 0.000 0.888 189 L HN 0.346 nan 8.230 nan 0.000 0.432 190 A N -0.654 122.381 122.820 0.359 0.000 1.927 190 A HA -0.301 4.023 4.320 0.005 0.000 0.220 190 A C 1.969 179.777 177.584 0.373 0.000 1.185 190 A CA 2.185 54.536 52.037 0.524 0.000 0.639 190 A CB -1.149 18.161 19.000 0.515 0.000 0.820 190 A HN 0.638 nan 8.150 nan 0.000 0.451 191 D N -1.508 119.073 120.400 0.301 0.000 2.108 191 D HA -0.210 4.434 4.640 0.005 0.000 0.190 191 D C 1.580 178.041 176.300 0.269 0.000 0.995 191 D CA 1.614 55.753 54.000 0.232 0.000 0.834 191 D CB -0.661 40.261 40.800 0.203 0.000 0.967 191 D HN 0.764 nan 8.370 nan 0.000 0.446 192 W N 0.152 121.531 121.300 0.131 0.000 2.363 192 W HA -0.272 4.391 4.660 0.005 0.000 0.296 192 W C 2.232 178.930 176.519 0.299 0.000 1.212 192 W CA 1.057 58.470 57.345 0.112 0.000 1.260 192 W CB -0.329 29.015 29.460 -0.192 0.000 1.131 192 W HN -0.007 nan 8.180 nan 0.000 0.530 193 Y N 0.710 121.252 120.300 0.402 0.000 2.145 193 Y HA -0.234 4.320 4.550 0.006 0.000 0.286 193 Y C 2.302 178.203 175.900 0.001 0.000 1.145 193 Y CA 1.790 60.012 58.100 0.204 0.000 1.148 193 Y CB -1.362 37.263 38.460 0.275 0.000 0.981 193 Y HN 0.026 nan 8.280 nan 0.000 0.507 194 L N 0.871 122.146 121.223 0.086 0.000 2.064 194 L HA -0.251 4.093 4.340 0.005 0.000 0.216 194 L C 2.281 179.028 176.870 -0.204 0.000 1.077 194 L CA 2.511 57.298 54.840 -0.088 0.000 0.766 194 L CB -1.409 40.651 42.059 0.002 0.000 0.890 194 L HN 0.272 nan 8.230 nan 0.000 0.435 195 A N -2.346 120.309 122.820 -0.275 0.000 2.021 195 A HA -0.036 4.287 4.320 0.005 0.000 0.216 195 A C 0.774 177.895 177.584 -0.773 0.000 1.163 195 A CA 0.698 52.415 52.037 -0.534 0.000 0.676 195 A CB -0.467 18.137 19.000 -0.660 0.000 0.818 195 A HN 0.685 nan 8.150 nan 0.000 0.453 196 H N -0.520 118.253 119.070 -0.495 0.000 2.418 196 H HA 0.182 4.741 4.556 0.006 0.000 0.238 196 H C -2.096 173.081 175.328 -0.252 0.000 1.403 196 H CA -1.590 54.172 56.048 -0.476 0.000 1.419 196 H CB 0.637 29.879 29.762 -0.866 0.000 1.463 196 H HN 0.333 nan 8.280 nan 0.000 0.515 197 P HA -0.179 nan 4.420 nan 0.000 0.218 197 P C 1.204 178.536 177.300 0.054 0.000 1.148 197 P CA 1.166 64.132 63.100 -0.223 0.000 0.822 197 P CB 0.674 32.257 31.700 -0.195 0.000 0.784 198 E N -0.372 119.863 120.200 0.058 0.000 2.478 198 E HA 0.224 4.577 4.350 0.005 0.000 0.194 198 E C 0.836 177.530 176.600 0.157 0.000 1.045 198 E CA -0.227 56.232 56.400 0.099 0.000 0.868 198 E CB -0.579 29.148 29.700 0.045 0.000 0.885 198 E HN 0.160 nan 8.360 nan 0.000 0.505 199 A N -0.239 122.699 122.820 0.197 0.000 2.504 199 A HA 0.147 4.470 4.320 0.005 0.000 0.242 199 A C 0.269 177.978 177.584 0.208 0.000 1.100 199 A CA 0.368 52.528 52.037 0.205 0.000 0.786 199 A CB 0.227 19.378 19.000 0.252 0.000 1.050 199 A HN 0.141 nan 8.150 nan 0.000 0.512 200 T N 1.944 116.593 114.554 0.159 0.000 2.788 200 T HA 0.482 4.836 4.350 0.005 0.000 0.296 200 T C -0.238 174.465 174.700 0.004 0.000 1.009 200 T CA -0.080 62.091 62.100 0.118 0.000 0.949 200 T CB 0.016 68.965 68.868 0.135 0.000 0.946 200 T HN 0.416 nan 8.240 nan 0.000 0.453 201 L N 4.787 125.987 121.223 -0.039 0.000 2.290 201 L HA 0.537 4.880 4.340 0.005 0.000 0.284 201 L C -0.130 176.658 176.870 -0.137 0.000 1.078 201 L CA -0.561 54.190 54.840 -0.149 0.000 0.815 201 L CB 0.522 42.452 42.059 -0.215 0.000 1.162 201 L HN 0.496 nan 8.230 nan 0.000 0.435 202 I N 2.427 122.876 120.570 -0.201 0.000 2.362 202 I HA 0.405 4.578 4.170 0.005 0.000 0.289 202 I C 0.579 176.683 176.117 -0.022 0.000 0.994 202 I CA -0.018 61.206 61.300 -0.126 0.000 1.158 202 I CB 1.921 39.826 38.000 -0.159 0.000 1.315 202 I HN 0.815 nan 8.210 nan 0.000 0.451 203 A N 4.832 127.638 122.820 -0.023 0.000 2.686 203 A HA 0.424 4.747 4.320 0.005 0.000 0.221 203 A C 1.868 179.447 177.584 -0.009 0.000 2.249 203 A CA 0.838 52.866 52.037 -0.015 0.000 1.005 203 A CB -1.179 17.805 19.000 -0.026 0.000 1.391 203 A HN 0.702 nan 8.150 nan 0.000 0.536 204 G N -1.767 107.017 108.800 -0.026 0.000 2.408 204 G HA2 0.325 4.288 3.960 0.005 0.000 0.215 204 G HA3 0.325 4.288 3.960 0.005 0.000 0.215 204 G C 1.307 176.185 174.900 -0.037 0.000 1.156 204 G CA 1.110 46.189 45.100 -0.035 0.000 0.793 204 G HN 1.973 nan 8.290 nan 0.000 0.535 205 G N -0.648 108.120 108.800 -0.052 0.000 2.159 205 G HA2 -0.319 3.645 3.960 0.005 0.000 0.256 205 G HA3 -0.319 3.645 3.960 0.005 0.000 0.256 205 G C 1.314 176.146 174.900 -0.114 0.000 0.977 205 G CA 1.500 46.547 45.100 -0.088 0.000 0.652 205 G HN 1.259 nan 8.290 nan 0.000 0.531 206 T N -2.979 111.530 114.554 -0.075 0.000 3.072 206 T HA 0.141 4.494 4.350 0.005 0.000 0.266 206 T C 1.420 176.071 174.700 -0.081 0.000 1.127 206 T CA 1.645 63.711 62.100 -0.057 0.000 1.107 206 T CB 0.171 69.038 68.868 -0.002 0.000 0.910 206 T HN 0.259 nan 8.240 nan 0.000 0.513 207 D N 0.440 120.759 120.400 -0.136 0.000 2.431 207 D HA 0.171 4.814 4.640 0.005 0.000 0.227 207 D C 2.136 178.126 176.300 -0.516 0.000 1.030 207 D CA 0.318 54.216 54.000 -0.169 0.000 0.897 207 D CB 0.478 41.243 40.800 -0.059 0.000 1.058 207 D HN 0.272 nan 8.370 nan 0.000 0.500 208 V N 1.858 121.362 119.914 -0.683 0.000 2.453 208 V HA -0.181 3.942 4.120 0.005 0.000 0.247 208 V C 2.462 178.102 176.094 -0.757 0.000 1.048 208 V CA 1.763 63.321 62.300 -1.238 0.000 1.049 208 V CB -0.485 30.851 31.823 -0.812 0.000 0.672 208 V HN 0.170 nan 8.190 nan 0.000 0.457 209 S N 1.012 116.503 115.700 -0.349 0.000 2.399 209 S HA -0.106 4.367 4.470 0.005 0.000 0.231 209 S C 1.853 176.413 174.600 -0.066 0.000 1.022 209 S CA 1.249 59.360 58.200 -0.147 0.000 0.983 209 S CB -0.584 62.573 63.200 -0.073 0.000 0.803 209 S HN 0.555 nan 8.310 nan 0.000 0.480 210 L N -0.672 120.506 121.223 -0.075 0.000 2.353 210 L HA -0.043 4.300 4.340 0.005 0.000 0.220 210 L C 2.215 179.237 176.870 0.254 0.000 1.133 210 L CA 0.808 55.695 54.840 0.078 0.000 0.798 210 L CB -0.890 41.229 42.059 0.101 0.000 0.922 210 L HN 0.404 nan 8.230 nan 0.000 0.445 211 W N 0.049 121.367 121.300 0.030 0.000 2.436 211 W HA -0.047 4.616 4.660 0.005 0.000 0.284 211 W C 2.521 179.056 176.519 0.027 0.000 1.225 211 W CA 0.913 58.274 57.345 0.027 0.000 1.271 211 W CB -1.163 28.314 29.460 0.028 0.000 1.114 211 W HN 0.115 nan 8.180 nan 0.000 0.559 212 V N 0.128 120.181 119.914 0.232 0.000 2.599 212 V HA -0.094 4.029 4.120 0.005 0.000 0.245 212 V C 2.084 178.240 176.094 0.104 0.000 1.046 212 V CA 2.537 64.924 62.300 0.146 0.000 1.065 212 V CB -0.664 31.223 31.823 0.107 0.000 0.703 212 V HN 0.146 nan 8.190 nan 0.000 0.464 213 T N -2.718 111.889 114.554 0.088 0.000 3.014 213 T HA 0.077 4.430 4.350 0.005 0.000 0.263 213 T C 1.798 176.540 174.700 0.070 0.000 1.078 213 T CA 0.999 63.138 62.100 0.065 0.000 1.135 213 T CB -0.103 68.793 68.868 0.046 0.000 0.895 213 T HN 0.495 nan 8.240 nan 0.000 0.480 214 K N 0.658 121.113 120.400 0.092 0.000 2.367 214 K HA 0.469 4.792 4.320 0.005 0.000 0.198 214 K C 2.228 178.877 176.600 0.082 0.000 1.132 214 K CA 0.774 57.110 56.287 0.081 0.000 0.941 214 K CB 0.123 32.671 32.500 0.080 0.000 1.052 214 K HN 0.353 nan 8.250 nan 0.000 0.507 215 A N 1.394 124.280 122.820 0.109 0.000 2.275 215 A HA 0.211 4.534 4.320 0.005 0.000 0.212 215 A C 0.895 178.521 177.584 0.071 0.000 1.201 215 A CA -0.064 52.021 52.037 0.080 0.000 0.843 215 A CB -0.390 18.654 19.000 0.074 0.000 0.873 215 A HN 0.326 nan 8.150 nan 0.000 0.492 216 L N -1.002 120.271 121.223 0.083 0.000 3.737 216 L HA -0.249 4.094 4.340 0.005 0.000 0.418 216 L C 0.839 177.751 176.870 0.071 0.000 1.216 216 L CA 0.203 55.085 54.840 0.069 0.000 0.915 216 L CB -1.564 40.524 42.059 0.049 0.000 1.834 216 L HN 0.534 nan 8.230 nan 0.000 0.943 217 R N 0.415 120.974 120.500 0.099 0.000 2.574 217 R HA 0.395 4.738 4.340 0.005 0.000 0.266 217 R C 0.065 176.425 176.300 0.101 0.000 1.157 217 R CA -0.400 55.757 56.100 0.094 0.000 1.187 217 R CB 0.783 31.150 30.300 0.111 0.000 1.179 217 R HN 0.119 nan 8.270 nan 0.000 0.600 218 D N 0.953 121.407 120.400 0.091 0.000 2.936 218 D HA 0.251 4.894 4.640 0.005 0.000 0.238 218 D C -1.536 174.820 176.300 0.093 0.000 1.248 218 D CA -0.438 53.614 54.000 0.086 0.000 0.903 218 D CB 1.117 41.954 40.800 0.062 0.000 1.544 218 D HN 0.292 nan 8.370 nan 0.000 0.543 219 L N 4.359 125.643 121.223 0.103 0.000 2.325 219 L HA 0.577 4.920 4.340 0.005 0.000 0.281 219 L C -2.241 174.677 176.870 0.080 0.000 1.004 219 L CA -1.568 53.337 54.840 0.107 0.000 0.823 219 L CB 1.798 43.938 42.059 0.134 0.000 1.236 219 L HN 0.206 nan 8.230 nan 0.000 0.415 220 P HA 0.394 nan 4.420 nan 0.000 0.288 220 P C -1.127 176.219 177.300 0.078 0.000 1.297 220 P CA -0.873 62.267 63.100 0.067 0.000 0.864 220 P CB 0.976 32.712 31.700 0.060 0.000 1.237 221 E N -1.154 119.097 120.200 0.085 0.000 4.156 221 E HA -0.053 4.300 4.350 0.005 0.000 0.158 221 E C -1.699 174.984 176.600 0.138 0.000 1.861 221 E CA 0.370 56.843 56.400 0.123 0.000 0.926 221 E CB -1.191 28.569 29.700 0.101 0.000 1.062 221 E HN 0.166 nan 8.360 nan 0.000 0.347 222 V N 1.820 121.798 119.914 0.107 0.000 2.841 222 V HA 0.944 5.067 4.120 0.005 0.000 0.310 222 V C -0.239 175.740 176.094 -0.190 0.000 1.090 222 V CA -0.126 62.138 62.300 -0.061 0.000 0.930 222 V CB 2.107 33.811 31.823 -0.198 0.000 1.014 222 V HN 0.723 nan 8.190 nan 0.000 0.425 223 A N 3.535 126.141 122.820 -0.357 0.000 2.455 223 A HA 0.893 5.217 4.320 0.005 0.000 0.300 223 A C -1.460 175.761 177.584 -0.605 0.000 1.040 223 A CA -0.395 51.338 52.037 -0.507 0.000 0.697 223 A CB 1.229 19.926 19.000 -0.505 0.000 1.265 223 A HN 0.620 nan 8.150 nan 0.000 0.407 224 F N 2.021 121.816 119.950 -0.259 0.000 2.404 224 F HA 0.364 4.894 4.527 0.005 0.000 0.354 224 F C 1.038 176.705 175.800 -0.222 0.000 1.122 224 F CA -0.342 57.545 58.000 -0.189 0.000 1.080 224 F CB 1.686 40.619 39.000 -0.112 0.000 1.131 224 F HN 0.491 nan 8.300 nan 0.000 0.471 225 L N 1.769 122.973 121.223 -0.032 0.000 2.592 225 L HA 0.033 4.376 4.340 0.005 0.000 0.227 225 L C 1.663 178.481 176.870 -0.087 0.000 1.127 225 L CA 0.169 54.948 54.840 -0.102 0.000 0.884 225 L CB -0.482 41.500 42.059 -0.129 0.000 1.065 225 L HN 0.623 nan 8.230 nan 0.000 0.457 226 S N -2.109 113.529 115.700 -0.103 0.000 2.607 226 S HA -0.030 4.444 4.470 0.005 0.000 0.224 226 S C 1.112 175.498 174.600 -0.357 0.000 0.969 226 S CA 0.187 58.250 58.200 -0.227 0.000 0.927 226 S CB -0.503 62.527 63.200 -0.283 0.000 0.772 226 S HN 0.469 nan 8.310 nan 0.000 0.533 227 H N 0.107 119.118 119.070 -0.099 0.000 2.550 227 H HA 0.330 4.889 4.556 0.005 0.000 0.304 227 H C -0.599 174.669 175.328 -0.100 0.000 1.086 227 H CA -0.482 55.505 56.048 -0.101 0.000 1.089 227 H CB -0.223 29.469 29.762 -0.116 0.000 1.528 227 H HN 0.374 nan 8.280 nan 0.000 0.539 228 C N 2.303 121.589 119.300 -0.024 0.000 2.288 228 C HA 0.149 4.612 4.460 0.005 0.000 0.328 228 C C 1.807 176.786 174.990 -0.017 0.000 1.071 228 C CA -0.890 58.114 59.018 -0.024 0.000 1.594 228 C CB -0.197 27.519 27.740 -0.039 0.000 1.700 228 C HN 0.519 nan 8.230 nan 0.000 0.436 229 K N 1.600 121.995 120.400 -0.008 0.000 2.144 229 K HA -0.233 4.090 4.320 0.005 0.000 0.209 229 K C 1.489 178.085 176.600 -0.008 0.000 1.047 229 K CA 2.145 58.425 56.287 -0.012 0.000 0.927 229 K CB -0.047 32.451 32.500 -0.004 0.000 0.716 229 K HN 0.770 nan 8.250 nan 0.000 0.454 230 D N 0.592 120.994 120.400 0.003 0.000 2.363 230 D HA -0.126 4.517 4.640 0.005 0.000 0.220 230 D C 1.528 177.840 176.300 0.020 0.000 0.994 230 D CA 0.486 54.494 54.000 0.013 0.000 0.890 230 D CB -0.187 40.627 40.800 0.024 0.000 0.906 230 D HN 0.194 nan 8.370 nan 0.000 0.530 231 L N -0.588 120.645 121.223 0.016 0.000 2.585 231 L HA 0.358 4.702 4.340 0.005 0.000 0.226 231 L C 0.838 177.708 176.870 -0.000 0.000 1.113 231 L CA 0.234 55.092 54.840 0.029 0.000 0.876 231 L CB 0.174 42.254 42.059 0.034 0.000 1.072 231 L HN 0.081 nan 8.230 nan 0.000 0.468 232 A N -0.507 122.301 122.820 -0.020 0.000 2.985 232 A HA 0.387 4.710 4.320 0.005 0.000 0.303 232 A C -0.394 177.161 177.584 -0.049 0.000 1.048 232 A CA -0.385 51.628 52.037 -0.041 0.000 1.016 232 A CB 0.044 19.014 19.000 -0.050 0.000 1.118 232 A HN 0.155 nan 8.150 nan 0.000 0.529 233 Q N -0.000 119.772 119.800 -0.047 0.000 2.257 233 Q HA 0.565 4.909 4.340 0.005 0.000 0.262 233 Q C -0.709 175.237 176.000 -0.090 0.000 0.997 233 Q CA -0.383 55.388 55.803 -0.052 0.000 0.873 233 Q CB 1.855 30.577 28.738 -0.028 0.000 1.312 233 Q HN 0.547 nan 8.270 nan 0.000 0.450 234 I N 2.604 123.110 120.570 -0.106 0.000 2.330 234 I HA 0.359 4.532 4.170 0.005 0.000 0.286 234 I C -0.027 176.053 176.117 -0.062 0.000 1.025 234 I CA -0.420 60.773 61.300 -0.178 0.000 1.197 234 I CB 0.877 38.687 38.000 -0.316 0.000 1.358 234 I HN 0.201 nan 8.210 nan 0.000 0.467 235 R N 4.561 125.049 120.500 -0.020 0.000 2.338 235 R HA 0.307 4.650 4.340 0.005 0.000 0.317 235 R C -0.312 176.061 176.300 0.121 0.000 0.968 235 R CA -0.688 55.439 56.100 0.044 0.000 0.849 235 R CB 1.938 32.248 30.300 0.017 0.000 1.128 235 R HN 0.503 nan 8.270 nan 0.000 0.448 236 E N 1.725 122.010 120.200 0.143 0.000 2.290 236 E HA 0.069 4.422 4.350 0.005 0.000 0.277 236 E C -0.726 175.860 176.600 -0.023 0.000 1.035 236 E CA 0.180 56.639 56.400 0.098 0.000 0.873 236 E CB 1.013 30.779 29.700 0.110 0.000 1.029 236 E HN 0.327 nan 8.360 nan 0.000 0.419 237 T N 4.231 118.717 114.554 -0.113 0.000 2.940 237 T HA 0.326 4.679 4.350 0.005 0.000 0.288 237 T C -1.796 172.835 174.700 -0.114 0.000 1.045 237 T CA -1.852 60.197 62.100 -0.085 0.000 1.018 237 T CB 1.287 70.121 68.868 -0.055 0.000 1.151 237 T HN 0.460 nan 8.240 nan 0.000 0.529 238 P HA -0.060 nan 4.420 nan 0.000 0.216 238 P C -0.143 177.109 177.300 -0.080 0.000 1.150 238 P CA 1.375 64.436 63.100 -0.066 0.000 0.837 238 P CB -0.018 31.657 31.700 -0.042 0.000 0.786 239 D N -1.381 118.974 120.400 -0.076 0.000 2.749 239 D HA 0.510 5.153 4.640 0.005 0.000 0.338 239 D C 0.628 176.887 176.300 -0.068 0.000 1.236 239 D CA -0.636 53.326 54.000 -0.063 0.000 0.845 239 D CB 0.478 41.258 40.800 -0.034 0.000 1.080 239 D HN 0.292 nan 8.370 nan 0.000 0.497 240 G N -0.334 108.378 108.800 -0.146 0.000 2.362 240 G HA2 0.028 3.991 3.960 0.005 0.000 0.517 240 G HA3 0.028 3.991 3.960 0.005 0.000 0.517 240 G C -1.644 173.110 174.900 -0.242 0.000 1.256 240 G CA -1.244 43.768 45.100 -0.146 0.000 1.027 240 G HN 0.161 nan 8.290 nan 0.000 0.491 241 Y N 0.192 120.550 120.300 0.096 0.000 2.409 241 Y HA 0.579 5.132 4.550 0.006 0.000 0.343 241 Y C 0.940 176.831 175.900 -0.016 0.000 0.973 241 Y CA 0.043 58.184 58.100 0.068 0.000 1.064 241 Y CB 2.504 41.066 38.460 0.171 0.000 1.207 241 Y HN 0.919 nan 8.280 nan 0.000 0.452 242 G N 4.333 113.197 108.800 0.107 0.000 2.356 242 G HA2 0.562 4.525 3.960 0.005 0.000 0.312 242 G HA3 0.562 4.525 3.960 0.005 0.000 0.312 242 G C -0.789 174.083 174.900 -0.046 0.000 1.096 242 G CA -0.459 44.651 45.100 0.017 0.000 0.950 242 G HN 0.583 nan 8.290 nan 0.000 0.428 243 I N 2.887 123.417 120.570 -0.066 0.000 2.330 243 I HA 0.304 4.477 4.170 0.005 0.000 0.289 243 I C 1.085 177.158 176.117 -0.074 0.000 1.001 243 I CA -0.757 60.474 61.300 -0.115 0.000 1.193 243 I CB 1.713 39.628 38.000 -0.141 0.000 1.345 243 I HN 0.496 nan 8.210 nan 0.000 0.461 244 G N 3.637 112.395 108.800 -0.070 0.000 2.483 244 G HA2 0.323 4.286 3.960 0.005 0.000 0.248 244 G HA3 0.323 4.286 3.960 0.005 0.000 0.248 244 G C 0.956 175.840 174.900 -0.028 0.000 1.248 244 G CA 0.042 45.122 45.100 -0.035 0.000 0.838 244 G HN 0.833 nan 8.290 nan 0.000 0.566 245 A N 1.701 124.525 122.820 0.007 0.000 1.940 245 A HA 0.049 4.372 4.320 0.005 0.000 0.219 245 A C 2.408 179.992 177.584 0.000 0.000 1.176 245 A CA 1.994 54.042 52.037 0.017 0.000 0.631 245 A CB -0.522 18.521 19.000 0.072 0.000 0.814 245 A HN 1.104 nan 8.150 nan 0.000 0.446 246 G N -0.808 107.988 108.800 -0.007 0.000 3.061 246 G HA2 0.328 4.291 3.960 0.005 0.000 0.208 246 G HA3 0.328 4.291 3.960 0.005 0.000 0.208 246 G C 0.300 175.170 174.900 -0.050 0.000 1.175 246 G CA 0.124 45.206 45.100 -0.030 0.000 0.812 246 G HN 0.237 nan 8.290 nan 0.000 0.523 247 V N 2.216 122.095 119.914 -0.058 0.000 2.521 247 V HA 0.191 4.314 4.120 0.005 0.000 0.286 247 V C 1.176 177.221 176.094 -0.083 0.000 1.034 247 V CA -0.131 62.121 62.300 -0.079 0.000 1.045 247 V CB 0.660 32.419 31.823 -0.107 0.000 0.974 247 V HN 0.427 nan 8.190 nan 0.000 0.480 248 T N 4.014 118.519 114.554 -0.081 0.000 2.901 248 T HA 0.203 4.556 4.350 0.005 0.000 0.301 248 T C 1.353 175.989 174.700 -0.106 0.000 1.012 248 T CA -0.633 61.417 62.100 -0.083 0.000 1.135 248 T CB 0.554 69.381 68.868 -0.069 0.000 0.936 248 T HN 0.356 nan 8.240 nan 0.000 0.539 249 I N 2.093 122.576 120.570 -0.145 0.000 2.315 249 I HA -0.218 3.955 4.170 0.005 0.000 0.251 249 I C 2.824 178.855 176.117 -0.143 0.000 1.125 249 I CA 1.796 62.959 61.300 -0.227 0.000 1.392 249 I CB -2.084 35.673 38.000 -0.405 0.000 1.065 249 I HN 0.891 nan 8.210 nan 0.000 0.424 250 A N 1.101 123.870 122.820 -0.085 0.000 1.877 250 A HA -0.085 4.238 4.320 0.005 0.000 0.216 250 A C 2.648 180.207 177.584 -0.042 0.000 1.186 250 A CA 1.981 53.989 52.037 -0.049 0.000 0.620 250 A CB -0.752 18.229 19.000 -0.033 0.000 0.822 250 A HN 0.420 nan 8.150 nan 0.000 0.443 251 A N -0.399 122.392 122.820 -0.048 0.000 1.858 251 A HA -0.084 4.239 4.320 0.005 0.000 0.216 251 A C 2.098 179.676 177.584 -0.011 0.000 1.190 251 A CA 1.816 53.834 52.037 -0.031 0.000 0.617 251 A CB -0.756 18.215 19.000 -0.049 0.000 0.827 251 A HN 0.749 nan 8.150 nan 0.000 0.443 252 L N 0.098 121.292 121.223 -0.048 0.000 2.129 252 L HA -0.161 4.183 4.340 0.005 0.000 0.212 252 L C 2.357 179.253 176.870 0.043 0.000 1.087 252 L CA 2.414 57.239 54.840 -0.025 0.000 0.757 252 L CB -0.769 41.239 42.059 -0.086 0.000 0.896 252 L HN 0.524 nan 8.230 nan 0.000 0.434 253 R N -0.876 119.621 120.500 -0.005 0.000 2.090 253 R HA -0.066 4.277 4.340 0.005 0.000 0.228 253 R C 2.153 178.468 176.300 0.025 0.000 1.110 253 R CA 1.161 57.263 56.100 0.004 0.000 0.973 253 R CB -0.258 30.032 30.300 -0.018 0.000 0.869 253 R HN 0.450 nan 8.270 nan 0.000 0.440 254 A N 0.371 123.211 122.820 0.033 0.000 1.930 254 A HA -0.162 4.161 4.320 0.005 0.000 0.217 254 A C 1.942 179.549 177.584 0.039 0.000 1.175 254 A CA 1.124 53.174 52.037 0.023 0.000 0.627 254 A CB -0.712 18.300 19.000 0.019 0.000 0.815 254 A HN 0.558 nan 8.150 nan 0.000 0.443 255 F N 0.963 120.863 119.950 -0.083 0.000 2.234 255 F HA 0.056 4.586 4.527 0.005 0.000 0.299 255 F C 2.250 177.980 175.800 -0.118 0.000 1.087 255 F CA 1.168 59.102 58.000 -0.111 0.000 1.340 255 F CB -0.179 38.741 39.000 -0.133 0.000 1.031 255 F HN 0.209 nan 8.300 nan 0.000 0.500 256 A N -0.208 122.594 122.820 -0.029 0.000 2.119 256 A HA -0.103 4.220 4.320 0.005 0.000 0.217 256 A C 1.995 179.482 177.584 -0.162 0.000 1.153 256 A CA 1.187 53.162 52.037 -0.104 0.000 0.692 256 A CB -0.858 18.188 19.000 0.076 0.000 0.799 256 A HN 0.523 nan 8.150 nan 0.000 0.458 257 E N -0.122 119.993 120.200 -0.142 0.000 2.171 257 E HA -0.131 4.222 4.350 0.005 0.000 0.197 257 E C 1.842 178.350 176.600 -0.153 0.000 0.997 257 E CA 1.304 57.637 56.400 -0.112 0.000 0.810 257 E CB -0.259 29.389 29.700 -0.088 0.000 0.738 257 E HN 0.582 nan 8.360 nan 0.000 0.467 258 G N 0.613 109.264 108.800 -0.249 0.000 2.658 258 G HA2 -0.090 3.873 3.960 0.005 0.000 0.217 258 G HA3 -0.090 3.873 3.960 0.005 0.000 0.217 258 G C -0.914 173.821 174.900 -0.275 0.000 1.319 258 G CA 0.451 45.398 45.100 -0.255 0.000 0.885 258 G HN 0.260 nan 8.290 nan 0.000 0.553 259 P HA 0.038 nan 4.420 nan 0.000 0.237 259 P C -0.210 176.692 177.300 -0.663 0.000 1.178 259 P CA 1.016 63.816 63.100 -0.499 0.000 0.766 259 P CB 0.200 31.554 31.700 -0.577 0.000 0.876 260 H N -2.041 116.939 119.070 -0.150 0.000 2.946 260 H HA 0.188 4.747 4.556 0.005 0.000 0.217 260 H C -1.895 173.392 175.328 -0.070 0.000 1.393 260 H CA -1.315 54.687 56.048 -0.078 0.000 1.306 260 H CB 0.828 30.565 29.762 -0.042 0.000 2.062 260 H HN 0.015 nan 8.280 nan 0.000 0.520 261 P HA -0.231 nan 4.420 nan 0.000 0.217 261 P C 1.711 179.019 177.300 0.013 0.000 1.162 261 P CA 2.173 65.266 63.100 -0.012 0.000 0.901 261 P CB 0.252 31.934 31.700 -0.029 0.000 0.793 262 A N -0.420 122.414 122.820 0.023 0.000 1.884 262 A HA -0.243 4.080 4.320 0.005 0.000 0.219 262 A C 2.238 179.828 177.584 0.010 0.000 1.197 262 A CA 2.306 54.347 52.037 0.007 0.000 0.637 262 A CB -1.783 17.217 19.000 0.000 0.000 0.827 262 A HN 0.228 nan 8.150 nan 0.000 0.450 263 L N -0.462 120.779 121.223 0.029 0.000 2.083 263 L HA -0.043 4.300 4.340 0.005 0.000 0.209 263 L C 2.648 179.528 176.870 0.016 0.000 1.083 263 L CA 2.225 57.070 54.840 0.009 0.000 0.752 263 L CB -0.921 41.135 42.059 -0.005 0.000 0.899 263 L HN 0.371 nan 8.230 nan 0.000 0.433 264 A N -0.394 122.439 122.820 0.022 0.000 1.877 264 A HA -0.078 4.245 4.320 0.005 0.000 0.216 264 A C 2.382 179.974 177.584 0.013 0.000 1.186 264 A CA 1.574 53.617 52.037 0.010 0.000 0.620 264 A CB -1.655 17.341 19.000 -0.005 0.000 0.822 264 A HN 0.518 nan 8.150 nan 0.000 0.443 265 G N -0.230 108.577 108.800 0.012 0.000 2.469 265 G HA2 -0.192 3.772 3.960 0.005 0.000 0.220 265 G HA3 -0.192 3.772 3.960 0.005 0.000 0.220 265 G C 1.475 176.399 174.900 0.039 0.000 1.136 265 G CA 1.386 46.496 45.100 0.018 0.000 0.759 265 G HN 0.490 nan 8.290 nan 0.000 0.562 266 L N 0.632 121.880 121.223 0.041 0.000 1.973 266 L HA 0.127 4.470 4.340 0.005 0.000 0.208 266 L C 2.735 179.666 176.870 0.102 0.000 1.073 266 L CA 1.426 56.309 54.840 0.071 0.000 0.746 266 L CB -0.857 41.237 42.059 0.058 0.000 0.891 266 L HN 0.210 nan 8.230 nan 0.000 0.433 267 L N -0.220 121.050 121.223 0.078 0.000 2.197 267 L HA -0.290 4.053 4.340 0.005 0.000 0.215 267 L C 2.741 179.681 176.870 0.116 0.000 1.095 267 L CA 1.513 56.406 54.840 0.090 0.000 0.764 267 L CB -0.769 41.272 42.059 -0.029 0.000 0.897 267 L HN 0.421 nan 8.230 nan 0.000 0.436 268 R N 1.111 121.657 120.500 0.077 0.000 2.119 268 R HA -0.171 4.172 4.340 0.005 0.000 0.246 268 R C 1.295 177.654 176.300 0.099 0.000 1.146 268 R CA 1.544 57.683 56.100 0.065 0.000 0.962 268 R CB -0.017 30.305 30.300 0.038 0.000 0.863 268 R HN 0.348 nan 8.270 nan 0.000 0.442 269 R N -0.353 120.222 120.500 0.125 0.000 3.179 269 R HA 0.108 4.451 4.340 0.005 0.000 0.317 269 R C -0.940 175.458 176.300 0.163 0.000 1.331 269 R CA -0.300 55.878 56.100 0.131 0.000 1.184 269 R CB 0.099 30.476 30.300 0.129 0.000 1.408 269 R HN 0.080 nan 8.270 nan 0.000 0.598 270 F N 1.193 121.164 119.950 0.036 0.000 2.375 270 F HA 0.453 4.983 4.527 0.005 0.000 0.361 270 F C 0.756 176.571 175.800 0.026 0.000 1.117 270 F CA -0.304 57.716 58.000 0.032 0.000 1.037 270 F CB 0.573 39.589 39.000 0.027 0.000 1.192 270 F HN 0.365 nan 8.300 nan 0.000 0.452 271 A N 3.273 126.062 122.820 -0.052 0.000 5.578 271 A HA -0.212 4.111 4.320 0.005 0.000 0.312 271 A C 0.284 177.908 177.584 0.067 0.000 1.861 271 A CA 1.292 53.330 52.037 0.001 0.000 0.719 271 A CB -2.107 16.924 19.000 0.052 0.000 1.323 271 A HN 1.658 nan 8.150 nan 0.000 0.387 272 S N -1.714 114.028 115.700 0.070 0.000 2.709 272 S HA 0.641 5.114 4.470 0.005 0.000 0.302 272 S C 0.418 175.052 174.600 0.057 0.000 1.127 272 S CA 0.617 58.849 58.200 0.054 0.000 0.905 272 S CB 1.820 65.034 63.200 0.024 0.000 1.151 272 S HN 1.186 nan 8.310 nan 0.000 0.510 273 E N 0.715 120.937 120.200 0.037 0.000 2.058 273 E HA -0.181 4.172 4.350 0.005 0.000 0.194 273 E C 1.839 178.447 176.600 0.014 0.000 0.997 273 E CA 1.909 58.324 56.400 0.025 0.000 0.801 273 E CB -0.595 29.114 29.700 0.016 0.000 0.746 273 E HN 0.712 nan 8.360 nan 0.000 0.450 274 Q N -0.868 118.934 119.800 0.003 0.000 2.308 274 Q HA -0.117 4.226 4.340 0.005 0.000 0.209 274 Q C 1.962 177.962 176.000 0.001 0.000 0.985 274 Q CA 1.506 57.303 55.803 -0.011 0.000 0.881 274 Q CB 0.031 28.752 28.738 -0.028 0.000 0.917 274 Q HN 0.208 nan 8.270 nan 0.000 0.443 275 V N -0.791 119.140 119.914 0.028 0.000 2.795 275 V HA -0.027 4.096 4.120 0.005 0.000 0.243 275 V C 1.904 178.038 176.094 0.065 0.000 1.069 275 V CA 0.719 63.046 62.300 0.045 0.000 1.089 275 V CB -0.181 31.683 31.823 0.068 0.000 0.756 275 V HN 0.194 nan 8.190 nan 0.000 0.471 276 R N 0.184 120.735 120.500 0.085 0.000 2.117 276 R HA -0.193 4.151 4.340 0.005 0.000 0.243 276 R C 2.236 178.536 176.300 0.001 0.000 1.143 276 R CA 1.374 57.507 56.100 0.055 0.000 0.968 276 R CB -0.256 30.074 30.300 0.050 0.000 0.863 276 R HN 0.471 nan 8.270 nan 0.000 0.444 277 Q N -0.031 119.767 119.800 -0.004 0.000 2.439 277 Q HA -0.090 4.253 4.340 0.005 0.000 0.211 277 Q C 1.746 177.723 176.000 -0.038 0.000 0.978 277 Q CA 1.418 57.206 55.803 -0.025 0.000 0.897 277 Q CB 0.441 29.162 28.738 -0.027 0.000 0.956 277 Q HN 0.434 nan 8.270 nan 0.000 0.483 278 V N -5.650 114.245 119.914 -0.031 0.000 3.380 278 V HA 0.481 4.604 4.120 0.005 0.000 0.277 278 V C 0.627 176.700 176.094 -0.034 0.000 1.590 278 V CA 0.148 62.419 62.300 -0.047 0.000 1.019 278 V CB 0.000 31.787 31.823 -0.060 0.000 0.828 278 V HN -0.001 nan 8.190 nan 0.000 0.427 279 A N 2.252 125.070 122.820 -0.004 0.000 2.462 279 A HA 0.623 4.946 4.320 0.005 0.000 0.243 279 A C 0.601 178.177 177.584 -0.014 0.000 1.076 279 A CA 0.818 52.871 52.037 0.026 0.000 0.773 279 A CB -0.025 19.046 19.000 0.117 0.000 1.010 279 A HN 1.078 nan 8.150 nan 0.000 0.493 280 T N 0.066 114.618 114.554 -0.003 0.000 2.885 280 T HA 0.470 4.823 4.350 0.005 0.000 0.285 280 T C 0.918 175.605 174.700 -0.021 0.000 1.019 280 T CA -0.386 61.697 62.100 -0.029 0.000 1.010 280 T CB 1.007 69.861 68.868 -0.022 0.000 1.022 280 T HN 0.512 nan 8.240 nan 0.000 0.466 281 I N 2.457 122.993 120.570 -0.056 0.000 2.286 281 I HA 0.069 4.243 4.170 0.005 0.000 0.248 281 I C 2.375 178.509 176.117 0.027 0.000 1.115 281 I CA 2.041 63.318 61.300 -0.038 0.000 1.392 281 I CB -0.622 37.339 38.000 -0.065 0.000 1.065 281 I HN 0.954 nan 8.210 nan 0.000 0.418 282 G N -0.093 108.720 108.800 0.023 0.000 2.491 282 G HA2 -0.268 3.695 3.960 0.005 0.000 0.218 282 G HA3 -0.268 3.695 3.960 0.005 0.000 0.218 282 G C 1.649 176.608 174.900 0.097 0.000 1.180 282 G CA 0.759 45.892 45.100 0.054 0.000 0.774 282 G HN 0.538 nan 8.290 nan 0.000 0.562 283 G N 0.593 109.443 108.800 0.082 0.000 2.433 283 G HA2 -0.311 3.652 3.960 0.005 0.000 0.216 283 G HA3 -0.311 3.652 3.960 0.005 0.000 0.216 283 G C 1.674 176.667 174.900 0.156 0.000 1.186 283 G CA 1.121 46.282 45.100 0.102 0.000 0.779 283 G HN 0.523 nan 8.290 nan 0.000 0.543 284 N N 0.233 119.030 118.700 0.161 0.000 2.192 284 N HA -0.103 4.640 4.740 0.005 0.000 0.188 284 N C 2.219 177.886 175.510 0.262 0.000 1.013 284 N CA 1.014 54.202 53.050 0.232 0.000 0.863 284 N CB -0.119 38.524 38.487 0.260 0.000 0.990 284 N HN 0.412 nan 8.380 nan 0.000 0.430 285 I N 0.861 121.586 120.570 0.258 0.000 2.206 285 I HA -0.145 4.029 4.170 0.005 0.000 0.239 285 I C 2.522 178.897 176.117 0.431 0.000 1.078 285 I CA 0.827 62.350 61.300 0.371 0.000 1.367 285 I CB -0.409 37.759 38.000 0.281 0.000 1.078 285 I HN 0.075 nan 8.210 nan 0.000 0.413 286 A N 0.827 123.847 122.820 0.334 0.000 1.986 286 A HA -0.301 4.023 4.320 0.005 0.000 0.220 286 A C 2.000 179.765 177.584 0.303 0.000 1.171 286 A CA 2.327 54.572 52.037 0.347 0.000 0.640 286 A CB -0.937 18.213 19.000 0.251 0.000 0.811 286 A HN 0.499 nan 8.150 nan 0.000 0.451 287 N N -0.415 118.447 118.700 0.271 0.000 2.104 287 N HA -0.057 4.687 4.740 0.005 0.000 0.190 287 N C 1.231 176.897 175.510 0.260 0.000 1.024 287 N CA 2.054 55.256 53.050 0.253 0.000 0.853 287 N CB -0.454 38.166 38.487 0.221 0.000 1.008 287 N HN 0.856 nan 8.380 nan 0.000 0.424 288 G N -0.890 108.107 108.800 0.328 0.000 2.149 288 G HA2 -0.237 3.727 3.960 0.005 0.000 0.235 288 G HA3 -0.237 3.727 3.960 0.005 0.000 0.235 288 G C -0.147 174.898 174.900 0.242 0.000 1.018 288 G CA 0.667 45.989 45.100 0.369 0.000 0.728 288 G HN 0.663 nan 8.290 nan 0.000 0.508 289 S N 0.468 116.277 115.700 0.182 0.000 2.525 289 S HA 0.672 5.146 4.470 0.005 0.000 0.278 289 S C -0.363 174.259 174.600 0.037 0.000 1.234 289 S CA -0.887 57.393 58.200 0.133 0.000 1.058 289 S CB 1.569 64.845 63.200 0.126 0.000 0.983 289 S HN 0.101 nan 8.310 nan 0.000 0.495 290 P HA 0.074 nan 4.420 nan 0.000 0.239 290 P C 0.448 177.717 177.300 -0.053 0.000 1.184 290 P CA 0.690 63.757 63.100 -0.055 0.000 0.760 290 P CB -0.229 31.439 31.700 -0.052 0.000 0.884 291 I N -2.281 118.278 120.570 -0.017 0.000 4.147 291 I HA 0.225 4.398 4.170 0.005 0.000 0.329 291 I C 1.167 177.277 176.117 -0.012 0.000 1.424 291 I CA -0.474 60.812 61.300 -0.023 0.000 1.127 291 I CB 0.147 38.134 38.000 -0.022 0.000 1.128 291 I HN -0.172 nan 8.210 nan 0.000 0.417 292 G N 1.362 110.169 108.800 0.012 0.000 2.484 292 G HA2 -0.015 3.948 3.960 0.005 0.000 0.235 292 G HA3 -0.015 3.948 3.960 0.005 0.000 0.235 292 G C 0.247 175.195 174.900 0.079 0.000 1.282 292 G CA -0.011 45.129 45.100 0.066 0.000 0.857 292 G HN 0.200 nan 8.290 nan 0.000 0.571 293 D N 1.505 122.004 120.400 0.165 0.000 2.367 293 D HA 0.011 4.654 4.640 0.005 0.000 0.207 293 D C 2.251 178.684 176.300 0.222 0.000 1.034 293 D CA 0.791 54.906 54.000 0.191 0.000 0.861 293 D CB 0.460 41.404 40.800 0.239 0.000 0.943 293 D HN 0.494 nan 8.370 nan 0.000 0.515 294 G N 2.221 111.177 108.800 0.260 0.000 2.425 294 G HA2 -0.133 3.830 3.960 0.005 0.000 0.213 294 G HA3 -0.133 3.830 3.960 0.005 0.000 0.213 294 G C -0.721 174.246 174.900 0.112 0.000 1.201 294 G CA 0.302 45.493 45.100 0.152 0.000 0.799 294 G HN 0.198 nan 8.290 nan 0.000 0.534 295 P HA -0.106 nan 4.420 nan 0.000 0.216 295 P C -1.366 175.974 177.300 0.068 0.000 1.157 295 P CA 2.040 65.219 63.100 0.132 0.000 0.880 295 P CB -0.721 31.012 31.700 0.056 0.000 0.791 296 P HA -0.178 nan 4.420 nan 0.000 0.214 296 P C 1.521 178.818 177.300 -0.006 0.000 1.163 296 P CA 2.133 65.233 63.100 0.001 0.000 0.883 296 P CB -0.679 31.015 31.700 -0.010 0.000 0.788 297 A N -0.354 122.467 122.820 0.001 0.000 1.865 297 A HA -0.204 4.119 4.320 0.005 0.000 0.217 297 A C 2.281 179.856 177.584 -0.014 0.000 1.191 297 A CA 1.691 53.716 52.037 -0.020 0.000 0.623 297 A CB -1.779 17.211 19.000 -0.016 0.000 0.826 297 A HN 0.069 nan 8.150 nan 0.000 0.444 298 L N -0.722 120.506 121.223 0.009 0.000 2.013 298 L HA -0.254 4.089 4.340 0.005 0.000 0.212 298 L C 2.605 179.491 176.870 0.027 0.000 1.073 298 L CA 1.726 56.571 54.840 0.009 0.000 0.753 298 L CB -0.710 41.375 42.059 0.042 0.000 0.890 298 L HN 0.420 nan 8.230 nan 0.000 0.432 299 I N -0.109 120.496 120.570 0.058 0.000 2.127 299 I HA -0.343 3.830 4.170 0.005 0.000 0.241 299 I C 2.858 178.993 176.117 0.029 0.000 1.075 299 I CA 1.359 62.699 61.300 0.067 0.000 1.334 299 I CB -0.509 37.545 38.000 0.089 0.000 1.040 299 I HN 0.237 nan 8.210 nan 0.000 0.405 300 A N 1.357 124.177 122.820 -0.001 0.000 1.903 300 A HA -0.287 4.036 4.320 0.005 0.000 0.219 300 A C 2.281 179.860 177.584 -0.009 0.000 1.191 300 A CA 2.518 54.541 52.037 -0.023 0.000 0.638 300 A CB -0.868 18.098 19.000 -0.057 0.000 0.823 300 A HN 0.651 nan 8.150 nan 0.000 0.451 301 M N -1.163 118.429 119.600 -0.014 0.000 2.581 301 M HA 0.406 4.890 4.480 0.005 0.000 0.224 301 M C 0.877 177.182 176.300 0.009 0.000 1.171 301 M CA 0.629 55.925 55.300 -0.006 0.000 0.993 301 M CB -0.660 31.912 32.600 -0.047 0.000 1.685 301 M HN 0.761 nan 8.290 nan 0.000 0.479 302 G N 1.968 110.779 108.800 0.018 0.000 2.352 302 G HA2 -0.092 3.871 3.960 0.005 0.000 0.283 302 G HA3 -0.092 3.871 3.960 0.005 0.000 0.283 302 G C 0.035 174.953 174.900 0.031 0.000 0.946 302 G CA 0.274 45.393 45.100 0.031 0.000 1.317 302 G HN 0.996 nan 8.290 nan 0.000 0.478 303 A N 0.314 123.152 122.820 0.031 0.000 2.247 303 A HA 0.992 5.315 4.320 0.005 0.000 0.313 303 A C 0.773 178.375 177.584 0.031 0.000 1.109 303 A CA 0.503 52.556 52.037 0.028 0.000 0.890 303 A CB 1.186 20.197 19.000 0.019 0.000 1.239 303 A HN 2.112 nan 8.150 nan 0.000 0.506 304 S N -1.286 114.425 115.700 0.018 0.000 2.677 304 S HA 0.766 5.239 4.470 0.005 0.000 0.304 304 S C -0.940 173.648 174.600 -0.020 0.000 1.108 304 S CA -0.598 57.604 58.200 0.004 0.000 0.944 304 S CB 1.284 64.482 63.200 -0.004 0.000 1.127 304 S HN 1.566 nan 8.310 nan 0.000 0.511 305 L N 0.352 121.542 121.223 -0.055 0.000 2.370 305 L HA 0.813 5.156 4.340 0.005 0.000 0.266 305 L C -1.026 175.761 176.870 -0.140 0.000 1.002 305 L CA 0.036 54.808 54.840 -0.113 0.000 0.818 305 L CB 2.245 44.192 42.059 -0.187 0.000 1.325 305 L HN 0.869 nan 8.230 nan 0.000 0.418 306 T N 5.103 119.562 114.554 -0.157 0.000 2.815 306 T HA 0.555 4.908 4.350 0.005 0.000 0.289 306 T C -0.070 174.497 174.700 -0.221 0.000 1.000 306 T CA -0.370 61.635 62.100 -0.160 0.000 0.958 306 T CB 0.713 69.511 68.868 -0.117 0.000 0.944 306 T HN 0.473 nan 8.240 nan 0.000 0.442 307 L N 2.652 123.730 121.223 -0.243 0.000 2.488 307 L HA 0.749 5.092 4.340 0.005 0.000 0.249 307 L C 0.422 177.095 176.870 -0.327 0.000 1.151 307 L CA -1.052 53.616 54.840 -0.286 0.000 0.806 307 L CB 0.832 42.757 42.059 -0.224 0.000 1.261 307 L HN 0.525 nan 8.230 nan 0.000 0.484 308 R N 0.596 120.824 120.500 -0.453 0.000 2.579 308 R HA 0.390 4.733 4.340 0.005 0.000 0.260 308 R C -1.489 174.591 176.300 -0.367 0.000 1.103 308 R CA -0.719 55.093 56.100 -0.480 0.000 0.942 308 R CB 1.507 31.392 30.300 -0.692 0.000 1.251 308 R HN 0.610 nan 8.270 nan 0.000 0.450 309 R N 3.320 123.735 120.500 -0.142 0.000 2.539 309 R HA 0.355 4.698 4.340 0.005 0.000 0.295 309 R C -0.010 176.309 176.300 0.031 0.000 1.138 309 R CA 0.583 56.676 56.100 -0.012 0.000 0.936 309 R CB 1.310 31.591 30.300 -0.032 0.000 1.182 309 R HN 0.963 nan 8.270 nan 0.000 0.459 310 G N 3.242 112.112 108.800 0.116 0.000 2.601 310 G HA2 -0.406 3.557 3.960 0.005 0.000 0.306 310 G HA3 -0.406 3.557 3.960 0.005 0.000 0.306 310 G C 0.457 175.404 174.900 0.079 0.000 1.172 310 G CA 0.613 45.774 45.100 0.101 0.000 0.966 310 G HN 0.599 nan 8.290 nan 0.000 0.542 311 Q N 0.355 120.178 119.800 0.038 0.000 2.280 311 Q HA 0.201 4.544 4.340 0.005 0.000 0.228 311 Q C 0.630 176.627 176.000 -0.005 0.000 0.857 311 Q CA -0.211 55.606 55.803 0.024 0.000 0.939 311 Q CB 0.437 29.189 28.738 0.023 0.000 1.114 311 Q HN 0.564 nan 8.270 nan 0.000 0.514 312 E N 1.269 121.459 120.200 -0.016 0.000 2.435 312 E HA 0.121 4.474 4.350 0.005 0.000 0.256 312 E C -0.239 176.324 176.600 -0.061 0.000 1.245 312 E CA 0.412 56.792 56.400 -0.034 0.000 0.989 312 E CB 0.479 30.159 29.700 -0.034 0.000 0.983 312 E HN 0.006 nan 8.360 nan 0.000 0.480 313 R N 0.913 121.373 120.500 -0.066 0.000 3.146 313 R HA 0.123 4.467 4.340 0.005 0.000 0.235 313 R C -0.404 175.849 176.300 -0.079 0.000 1.624 313 R CA -0.178 55.869 56.100 -0.090 0.000 0.995 313 R CB 0.455 30.709 30.300 -0.075 0.000 1.490 313 R HN 0.382 nan 8.270 nan 0.000 0.434 314 R N 0.937 121.386 120.500 -0.086 0.000 2.828 314 R HA 0.380 4.723 4.340 0.005 0.000 0.270 314 R C 0.102 176.353 176.300 -0.081 0.000 1.244 314 R CA -0.285 55.773 56.100 -0.070 0.000 1.143 314 R CB 0.475 30.736 30.300 -0.065 0.000 1.128 314 R HN 0.322 nan 8.270 nan 0.000 0.587 315 R N 0.970 121.429 120.500 -0.068 0.000 2.648 315 R HA 0.062 4.406 4.340 0.005 0.000 0.214 315 R C -1.028 175.243 176.300 -0.047 0.000 1.269 315 R CA -0.120 55.938 56.100 -0.069 0.000 0.808 315 R CB 0.244 30.510 30.300 -0.056 0.000 1.444 315 R HN 0.641 nan 8.270 nan 0.000 0.350 316 M N 0.767 120.337 119.600 -0.050 0.000 2.527 316 M HA 0.707 5.191 4.480 0.005 0.000 0.283 316 M C -2.492 173.805 176.300 -0.005 0.000 1.188 316 M CA -2.036 53.255 55.300 -0.015 0.000 0.941 316 M CB 0.737 33.342 32.600 0.009 0.000 1.498 316 M HN -0.012 nan 8.290 nan 0.000 0.510 317 P HA 0.154 nan 4.420 nan 0.000 0.276 317 P C 0.592 177.936 177.300 0.072 0.000 1.230 317 P CA -0.427 62.698 63.100 0.042 0.000 0.776 317 P CB 0.576 32.306 31.700 0.051 0.000 0.888 318 L N 4.149 125.424 121.223 0.087 0.000 1.963 318 L HA -0.276 4.067 4.340 0.005 0.000 0.220 318 L C 2.273 179.304 176.870 0.267 0.000 1.076 318 L CA 2.123 57.054 54.840 0.153 0.000 0.772 318 L CB -1.234 40.934 42.059 0.182 0.000 0.892 318 L HN 0.530 nan 8.230 nan 0.000 0.435 319 E N -0.807 119.559 120.200 0.276 0.000 2.208 319 E HA -0.335 4.018 4.350 0.005 0.000 0.202 319 E C 1.550 178.345 176.600 0.324 0.000 1.014 319 E CA 2.226 58.834 56.400 0.346 0.000 0.819 319 E CB -1.136 28.695 29.700 0.217 0.000 0.735 319 E HN 0.668 nan 8.360 nan 0.000 0.469 320 D N -0.276 120.248 120.400 0.206 0.000 2.348 320 D HA -0.047 4.596 4.640 0.005 0.000 0.216 320 D C 1.162 177.549 176.300 0.146 0.000 0.970 320 D CA 0.409 54.502 54.000 0.155 0.000 0.889 320 D CB -0.324 40.539 40.800 0.105 0.000 0.912 320 D HN 0.162 nan 8.370 nan 0.000 0.524 321 F N 0.364 120.236 119.950 -0.130 0.000 2.407 321 F HA 0.122 4.652 4.527 0.005 0.000 0.299 321 F C -0.131 175.397 175.800 -0.453 0.000 1.097 321 F CA 0.168 57.941 58.000 -0.377 0.000 1.422 321 F CB -0.216 38.387 39.000 -0.662 0.000 1.067 321 F HN -0.217 nan 8.300 nan 0.000 0.539 322 F N 1.377 121.311 119.950 -0.026 0.000 2.313 322 F HA 0.270 4.800 4.527 0.005 0.000 0.369 322 F C 0.867 176.640 175.800 -0.045 0.000 1.109 322 F CA -0.590 57.337 58.000 -0.122 0.000 1.132 322 F CB 0.574 39.566 39.000 -0.014 0.000 1.291 322 F HN -0.218 nan 8.300 nan 0.000 0.496 323 L N 1.066 122.318 121.223 0.049 0.000 2.056 323 L HA 0.166 4.510 4.340 0.005 0.000 0.202 323 L C 0.460 177.384 176.870 0.090 0.000 1.086 323 L CA 0.943 55.819 54.840 0.061 0.000 0.758 323 L CB -0.180 41.888 42.059 0.015 0.000 0.912 323 L HN 0.428 nan 8.230 nan 0.000 0.446 324 E N -1.560 118.689 120.200 0.081 0.000 2.369 324 E HA 0.218 4.571 4.350 0.005 0.000 0.270 324 E C -1.467 175.230 176.600 0.161 0.000 0.909 324 E CA -1.021 55.448 56.400 0.115 0.000 0.775 324 E CB 1.752 31.504 29.700 0.087 0.000 1.270 324 E HN -0.027 nan 8.360 nan 0.000 0.445 325 Y N 2.775 123.096 120.300 0.035 0.000 2.954 325 Y HA -0.225 4.328 4.550 0.005 0.000 0.351 325 Y C 0.566 176.482 175.900 0.026 0.000 1.282 325 Y CA 0.684 58.802 58.100 0.029 0.000 1.614 325 Y CB -0.116 38.355 38.460 0.019 0.000 1.183 325 Y HN 0.592 nan 8.280 nan 0.000 0.566 326 R N 2.070 122.488 120.500 -0.137 0.000 3.644 326 R HA -0.202 4.141 4.340 0.005 0.000 0.308 326 R C -0.786 175.432 176.300 -0.137 0.000 1.161 326 R CA 0.972 56.890 56.100 -0.304 0.000 0.819 326 R CB -1.494 28.417 30.300 -0.649 0.000 1.363 326 R HN 0.698 nan 8.270 nan 0.000 0.479 327 K N 0.688 121.053 120.400 -0.058 0.000 2.582 327 K HA 0.283 4.606 4.320 0.005 0.000 0.259 327 K C -1.454 175.084 176.600 -0.103 0.000 0.973 327 K CA -0.364 55.886 56.287 -0.062 0.000 0.880 327 K CB 1.270 33.746 32.500 -0.040 0.000 1.310 327 K HN 0.012 nan 8.250 nan 0.000 0.443 328 Q N 1.108 120.800 119.800 -0.181 0.000 2.528 328 Q HA 0.331 4.674 4.340 0.005 0.000 0.289 328 Q C -1.187 174.671 176.000 -0.237 0.000 1.091 328 Q CA -0.886 54.665 55.803 -0.421 0.000 0.797 328 Q CB 1.530 29.698 28.738 -0.951 0.000 1.466 328 Q HN 0.531 nan 8.270 nan 0.000 0.436 329 D N 1.048 121.312 120.400 -0.226 0.000 2.885 329 D HA 0.037 4.680 4.640 0.005 0.000 0.234 329 D C -0.855 175.601 176.300 0.260 0.000 1.129 329 D CA 0.127 54.182 54.000 0.091 0.000 0.991 329 D CB -0.077 40.825 40.800 0.170 0.000 1.137 329 D HN 0.261 nan 8.370 nan 0.000 0.459 330 R N 1.169 121.783 120.500 0.190 0.000 2.480 330 R HA 0.349 4.692 4.340 0.005 0.000 0.306 330 R C -0.258 176.107 176.300 0.109 0.000 0.958 330 R CA -0.803 55.428 56.100 0.217 0.000 0.861 330 R CB 0.955 31.434 30.300 0.298 0.000 1.171 330 R HN -0.041 nan 8.270 nan 0.000 0.445 331 R N 4.311 124.854 120.500 0.073 0.000 2.459 331 R HA 0.301 4.644 4.340 0.005 0.000 0.281 331 R C -2.334 173.964 176.300 -0.003 0.000 1.050 331 R CA -2.186 53.927 56.100 0.023 0.000 1.055 331 R CB 0.443 30.741 30.300 -0.003 0.000 1.045 331 R HN 0.512 nan 8.270 nan 0.000 0.495 332 P HA -0.159 nan 4.420 nan 0.000 0.260 332 P C 0.775 177.958 177.300 -0.195 0.000 1.147 332 P CA 1.604 64.645 63.100 -0.098 0.000 0.758 332 P CB 0.110 31.758 31.700 -0.086 0.000 0.744 333 G N 1.909 110.451 108.800 -0.430 0.000 2.184 333 G HA2 -0.300 3.663 3.960 0.005 0.000 0.264 333 G HA3 -0.300 3.663 3.960 0.005 0.000 0.264 333 G C 0.160 174.837 174.900 -0.371 0.000 0.975 333 G CA 0.092 44.770 45.100 -0.703 0.000 0.642 333 G HN 0.610 nan 8.290 nan 0.000 0.536 334 E N 0.050 120.195 120.200 -0.092 0.000 2.249 334 E HA 0.621 4.974 4.350 0.005 0.000 0.280 334 E C -0.118 176.720 176.600 0.398 0.000 1.016 334 E CA -1.044 55.422 56.400 0.109 0.000 0.830 334 E CB 0.379 30.105 29.700 0.044 0.000 1.081 334 E HN 0.559 nan 8.360 nan 0.000 0.395 335 F N 1.528 121.624 119.950 0.243 0.000 2.588 335 F HA 0.499 5.029 4.527 0.006 0.000 0.310 335 F C -1.279 174.568 175.800 0.079 0.000 1.082 335 F CA -1.322 56.821 58.000 0.237 0.000 0.929 335 F CB 0.567 39.751 39.000 0.307 0.000 1.254 335 F HN 0.068 nan 8.300 nan 0.000 0.455 336 V N 2.634 122.683 119.914 0.224 0.000 2.529 336 V HA 0.064 4.187 4.120 0.005 0.000 0.292 336 V C 0.735 176.888 176.094 0.099 0.000 1.028 336 V CA 0.844 63.150 62.300 0.010 0.000 1.074 336 V CB 0.824 32.655 31.823 0.014 0.000 0.958 336 V HN 1.044 nan 8.190 nan 0.000 0.481 337 E N 3.821 123.970 120.200 -0.085 0.000 2.453 337 E HA 0.195 4.548 4.350 0.005 0.000 0.211 337 E C 0.486 177.081 176.600 -0.009 0.000 0.897 337 E CA 0.632 57.027 56.400 -0.008 0.000 1.063 337 E CB 0.846 30.456 29.700 -0.150 0.000 1.080 337 E HN 0.826 nan 8.360 nan 0.000 0.512 338 S N -1.069 114.596 115.700 -0.058 0.000 2.663 338 S HA 0.469 4.942 4.470 0.005 0.000 0.264 338 S C -1.006 173.556 174.600 -0.064 0.000 1.112 338 S CA -0.458 57.714 58.200 -0.047 0.000 0.823 338 S CB 1.101 64.278 63.200 -0.038 0.000 1.111 338 S HN 0.471 nan 8.310 nan 0.000 0.476 339 V N -1.809 118.076 119.914 -0.048 0.000 3.078 339 V HA 0.972 5.096 4.120 0.005 0.000 0.311 339 V C -0.788 175.294 176.094 -0.020 0.000 1.138 339 V CA -0.621 61.655 62.300 -0.040 0.000 1.007 339 V CB 1.394 33.201 31.823 -0.027 0.000 1.045 339 V HN 1.145 nan 8.190 nan 0.000 0.432 340 T N 3.620 118.172 114.554 -0.003 0.000 2.848 340 T HA 0.780 5.133 4.350 0.005 0.000 0.285 340 T C -0.619 174.113 174.700 0.054 0.000 0.995 340 T CA -0.377 61.739 62.100 0.027 0.000 0.970 340 T CB 1.318 70.196 68.868 0.016 0.000 0.976 340 T HN 0.726 nan 8.240 nan 0.000 0.441 341 L N 3.908 125.200 121.223 0.116 0.000 2.342 341 L HA 0.596 4.939 4.340 0.005 0.000 0.271 341 L C -2.254 174.749 176.870 0.222 0.000 1.008 341 L CA -2.748 52.179 54.840 0.144 0.000 0.818 341 L CB 1.694 43.851 42.059 0.164 0.000 1.296 341 L HN 0.334 nan 8.230 nan 0.000 0.427 342 P HA 0.041 nan 4.420 nan 0.000 0.271 342 P C -0.332 177.154 177.300 0.309 0.000 1.233 342 P CA -0.306 62.902 63.100 0.181 0.000 0.789 342 P CB 0.862 32.657 31.700 0.158 0.000 0.951 343 K N -0.453 120.036 120.400 0.149 0.000 2.283 343 K HA 0.029 4.352 4.320 0.005 0.000 0.202 343 K C 1.127 177.816 176.600 0.149 0.000 1.048 343 K CA 1.024 57.397 56.287 0.143 0.000 0.948 343 K CB -0.030 32.440 32.500 -0.050 0.000 0.742 343 K HN 0.482 nan 8.250 nan 0.000 0.458 344 S N -1.330 114.450 115.700 0.134 0.000 2.565 344 S HA 0.599 5.072 4.470 0.005 0.000 0.269 344 S C -2.007 172.686 174.600 0.154 0.000 1.153 344 S CA -0.339 57.891 58.200 0.050 0.000 0.835 344 S CB 2.019 65.200 63.200 -0.031 0.000 1.122 344 S HN 0.116 nan 8.310 nan 0.000 0.462 345 A N 3.497 126.403 122.820 0.145 0.000 3.068 345 A HA 0.572 4.895 4.320 0.005 0.000 0.269 345 A C -2.732 174.911 177.584 0.098 0.000 1.259 345 A CA -0.704 51.418 52.037 0.141 0.000 0.938 345 A CB 0.417 19.534 19.000 0.194 0.000 1.433 345 A HN 0.538 nan 8.150 nan 0.000 0.664 346 P HA -0.028 nan 4.420 nan 0.000 0.225 346 P C 1.670 178.987 177.300 0.027 0.000 1.148 346 P CA 1.751 64.862 63.100 0.018 0.000 0.779 346 P CB 0.286 31.983 31.700 -0.005 0.000 0.780 347 G N -0.534 108.295 108.800 0.048 0.000 2.534 347 G HA2 -0.094 3.869 3.960 0.005 0.000 0.217 347 G HA3 -0.094 3.869 3.960 0.005 0.000 0.217 347 G C 0.547 175.530 174.900 0.139 0.000 1.128 347 G CA -0.043 45.108 45.100 0.085 0.000 0.784 347 G HN 0.198 nan 8.290 nan 0.000 0.542 348 L N 0.292 121.570 121.223 0.092 0.000 2.483 348 L HA 0.574 4.917 4.340 0.005 0.000 0.276 348 L C 0.177 177.071 176.870 0.040 0.000 1.213 348 L CA 0.003 54.888 54.840 0.075 0.000 0.843 348 L CB 0.698 42.792 42.059 0.059 0.000 1.107 348 L HN 0.188 nan 8.230 nan 0.000 0.487 349 R N 2.059 122.559 120.500 0.001 0.000 2.594 349 R HA 0.598 4.941 4.340 0.005 0.000 0.265 349 R C -1.782 174.323 176.300 -0.325 0.000 1.070 349 R CA -0.336 55.670 56.100 -0.158 0.000 0.909 349 R CB 1.270 31.471 30.300 -0.165 0.000 1.243 349 R HN 0.740 nan 8.270 nan 0.000 0.455 350 C N 2.881 121.928 119.300 -0.421 0.000 2.482 350 C HA 0.582 5.045 4.460 0.005 0.000 0.317 350 C C -1.174 173.592 174.990 -0.374 0.000 1.197 350 C CA -1.090 57.691 59.018 -0.395 0.000 1.432 350 C CB 0.644 28.300 27.740 -0.139 0.000 2.062 350 C HN 0.756 nan 8.230 nan 0.000 0.471 351 Y N 0.954 121.289 120.300 0.058 0.000 2.352 351 Y HA 0.560 5.113 4.550 0.005 0.000 0.339 351 Y C 0.307 176.250 175.900 0.072 0.000 0.992 351 Y CA -0.618 57.526 58.100 0.072 0.000 1.100 351 Y CB 1.307 39.818 38.460 0.084 0.000 1.192 351 Y HN 0.562 nan 8.280 nan 0.000 0.458 352 K N 3.905 124.458 120.400 0.255 0.000 2.413 352 K HA 0.519 4.842 4.320 0.005 0.000 0.257 352 K C -1.969 174.735 176.600 0.173 0.000 0.946 352 K CA -0.847 55.545 56.287 0.175 0.000 0.823 352 K CB 1.359 33.948 32.500 0.147 0.000 1.109 352 K HN 0.609 nan 8.250 nan 0.000 0.427 353 L N 3.503 124.798 121.223 0.120 0.000 2.333 353 L HA 0.517 4.860 4.340 0.005 0.000 0.280 353 L C -1.026 175.879 176.870 0.058 0.000 1.004 353 L CA 0.183 55.077 54.840 0.089 0.000 0.820 353 L CB 1.635 43.724 42.059 0.049 0.000 1.247 353 L HN 0.809 nan 8.230 nan 0.000 0.416 354 S N 2.685 118.397 115.700 0.021 0.000 2.705 354 S HA 0.504 4.977 4.470 0.005 0.000 0.280 354 S C 0.460 175.018 174.600 -0.070 0.000 1.174 354 S CA -0.902 57.294 58.200 -0.007 0.000 0.823 354 S CB 1.407 64.602 63.200 -0.009 0.000 1.162 354 S HN 0.541 nan 8.310 nan 0.000 0.487 355 K N -0.065 120.294 120.400 -0.068 0.000 2.097 355 K HA 0.051 4.375 4.320 0.005 0.000 0.205 355 K C 0.937 177.434 176.600 -0.171 0.000 1.050 355 K CA 0.937 57.161 56.287 -0.105 0.000 0.938 355 K CB -0.004 32.450 32.500 -0.076 0.000 0.718 355 K HN 0.502 nan 8.250 nan 0.000 0.442 356 R N -0.644 119.764 120.500 -0.153 0.000 2.807 356 R HA 0.165 4.508 4.340 0.005 0.000 0.276 356 R C 0.298 176.501 176.300 -0.161 0.000 0.979 356 R CA -0.408 55.581 56.100 -0.186 0.000 0.928 356 R CB 0.838 31.102 30.300 -0.059 0.000 1.191 356 R HN -0.152 nan 8.270 nan 0.000 0.471 357 F N 0.572 120.540 119.950 0.030 0.000 2.039 357 F HA -0.091 4.439 4.527 0.005 0.000 0.294 357 F C 0.770 176.585 175.800 0.026 0.000 1.130 357 F CA 0.882 58.901 58.000 0.031 0.000 1.189 357 F CB 0.008 39.026 39.000 0.030 0.000 0.983 357 F HN 0.439 nan 8.300 nan 0.000 0.471 358 D N 0.663 121.211 120.400 0.248 0.000 2.341 358 D HA 0.101 4.744 4.640 0.005 0.000 0.245 358 D C 0.049 176.396 176.300 0.079 0.000 1.106 358 D CA -0.063 54.017 54.000 0.134 0.000 0.905 358 D CB 0.489 41.345 40.800 0.095 0.000 1.202 358 D HN 0.040 nan 8.370 nan 0.000 0.426 359 Q N 0.916 120.750 119.800 0.058 0.000 2.439 359 Q HA -0.235 4.109 4.340 0.005 0.000 0.361 359 Q C -1.604 174.402 176.000 0.010 0.000 1.408 359 Q CA 0.844 56.662 55.803 0.025 0.000 1.052 359 Q CB -0.781 27.973 28.738 0.027 0.000 1.233 359 Q HN 0.457 nan 8.270 nan 0.000 0.347 360 D N 0.492 120.889 120.400 -0.005 0.000 2.599 360 D HA 0.513 5.156 4.640 0.005 0.000 0.252 360 D C -0.768 175.509 176.300 -0.038 0.000 1.232 360 D CA -0.544 53.447 54.000 -0.015 0.000 0.819 360 D CB 1.087 41.884 40.800 -0.005 0.000 1.401 360 D HN 0.304 nan 8.370 nan 0.000 0.429 361 I N 1.219 121.766 120.570 -0.038 0.000 2.428 361 I HA 0.234 4.407 4.170 0.005 0.000 0.296 361 I C 0.315 176.415 176.117 -0.028 0.000 0.985 361 I CA -0.551 60.718 61.300 -0.051 0.000 1.260 361 I CB 1.584 39.560 38.000 -0.041 0.000 1.389 361 I HN 0.216 nan 8.210 nan 0.000 0.484 362 S N 4.451 120.135 115.700 -0.028 0.000 2.549 362 S HA 0.207 4.681 4.470 0.005 0.000 0.279 362 S C 0.955 175.552 174.600 -0.004 0.000 1.321 362 S CA -0.500 57.699 58.200 -0.002 0.000 1.054 362 S CB 1.639 64.845 63.200 0.009 0.000 0.899 362 S HN 0.777 nan 8.310 nan 0.000 0.497 363 A N 3.331 126.158 122.820 0.012 0.000 1.897 363 A HA 0.334 4.658 4.320 0.005 0.000 0.215 363 A C 0.612 178.177 177.584 -0.030 0.000 1.181 363 A CA 0.749 52.793 52.037 0.011 0.000 0.620 363 A CB 0.060 19.101 19.000 0.068 0.000 0.821 363 A HN 0.631 nan 8.150 nan 0.000 0.443 364 V N -1.753 118.149 119.914 -0.020 0.000 2.924 364 V HA 0.343 4.466 4.120 0.005 0.000 0.300 364 V C -1.368 174.760 176.094 0.056 0.000 1.227 364 V CA -0.824 61.461 62.300 -0.026 0.000 0.954 364 V CB 1.332 33.114 31.823 -0.069 0.000 1.055 364 V HN 0.319 nan 8.190 nan 0.000 0.429 365 C N 3.711 123.071 119.300 0.101 0.000 2.340 365 C HA 0.864 5.327 4.460 0.005 0.000 0.323 365 C C 0.647 175.733 174.990 0.160 0.000 1.260 365 C CA -0.006 59.081 59.018 0.115 0.000 1.464 365 C CB -0.043 27.735 27.740 0.064 0.000 2.156 365 C HN 1.166 nan 8.230 nan 0.000 0.476 366 G N 4.521 113.409 108.800 0.146 0.000 2.370 366 G HA2 0.573 4.536 3.960 0.005 0.000 0.317 366 G HA3 0.573 4.536 3.960 0.005 0.000 0.317 366 G C -0.869 173.920 174.900 -0.185 0.000 1.162 366 G CA -0.140 44.943 45.100 -0.028 0.000 0.922 366 G HN 0.896 nan 8.290 nan 0.000 0.454 367 C N 3.308 122.389 119.300 -0.365 0.000 2.346 367 C HA 0.632 5.095 4.460 0.005 0.000 0.326 367 C C -0.382 174.458 174.990 -0.250 0.000 1.224 367 C CA -0.626 58.239 59.018 -0.255 0.000 1.408 367 C CB -0.110 27.528 27.740 -0.169 0.000 2.089 367 C HN 0.615 nan 8.230 nan 0.000 0.456 368 L N 4.284 125.414 121.223 -0.156 0.000 2.365 368 L HA 0.643 4.986 4.340 0.005 0.000 0.273 368 L C -0.234 176.647 176.870 0.019 0.000 1.000 368 L CA 0.046 54.800 54.840 -0.144 0.000 0.819 368 L CB 1.416 43.309 42.059 -0.277 0.000 1.284 368 L HN 0.557 nan 8.230 nan 0.000 0.418 369 N N 3.141 121.783 118.700 -0.096 0.000 2.571 369 N HA 0.527 5.270 4.740 0.005 0.000 0.286 369 N C -1.945 173.538 175.510 -0.045 0.000 1.138 369 N CA -0.225 52.836 53.050 0.018 0.000 0.859 369 N CB 1.138 39.627 38.487 0.004 0.000 1.414 369 N HN 0.477 nan 8.380 nan 0.000 0.529 370 L N 2.217 123.451 121.223 0.018 0.000 2.385 370 L HA 0.580 4.923 4.340 0.005 0.000 0.273 370 L C -0.148 176.680 176.870 -0.071 0.000 0.990 370 L CA -0.759 54.037 54.840 -0.073 0.000 0.821 370 L CB 2.179 44.147 42.059 -0.152 0.000 1.279 370 L HN 0.474 nan 8.230 nan 0.000 0.412 371 T N 2.294 116.799 114.554 -0.082 0.000 2.867 371 T HA 0.648 5.001 4.350 0.005 0.000 0.282 371 T C -0.192 174.441 174.700 -0.111 0.000 1.000 371 T CA -0.689 61.364 62.100 -0.078 0.000 1.042 371 T CB 1.699 70.541 68.868 -0.045 0.000 0.973 371 T HN 0.275 nan 8.240 nan 0.000 0.465 372 L N 1.995 123.151 121.223 -0.111 0.000 2.334 372 L HA 0.592 4.935 4.340 0.005 0.000 0.276 372 L C 0.186 177.025 176.870 -0.051 0.000 1.014 372 L CA -1.211 53.567 54.840 -0.104 0.000 0.815 372 L CB 1.837 43.814 42.059 -0.137 0.000 1.268 372 L HN 0.517 nan 8.230 nan 0.000 0.428 373 K N 1.970 122.350 120.400 -0.033 0.000 2.457 373 K HA 0.370 4.693 4.320 0.005 0.000 0.226 373 K C 0.049 176.646 176.600 -0.004 0.000 1.114 373 K CA -0.215 56.063 56.287 -0.015 0.000 1.089 373 K CB 0.211 32.705 32.500 -0.010 0.000 1.739 373 K HN 0.718 nan 8.250 nan 0.000 0.473 374 G N 2.343 111.141 108.800 -0.005 0.000 2.511 374 G HA2 -0.275 3.689 3.960 0.005 0.000 0.175 374 G HA3 -0.275 3.689 3.960 0.005 0.000 0.175 374 G C 0.482 175.400 174.900 0.030 0.000 0.233 374 G CA 1.039 46.145 45.100 0.011 0.000 1.033 374 G HN 1.425 nan 8.290 nan 0.000 0.464 375 S N 0.221 115.954 115.700 0.055 0.000 2.580 375 S HA -0.291 4.182 4.470 0.005 0.000 0.251 375 S C 0.873 175.533 174.600 0.101 0.000 1.281 375 S CA 2.650 60.907 58.200 0.096 0.000 1.558 375 S CB -1.042 62.201 63.200 0.072 0.000 1.996 375 S HN 1.278 nan 8.310 nan 0.000 0.656 376 K N 0.774 121.206 120.400 0.054 0.000 2.164 376 K HA 0.591 4.914 4.320 0.005 0.000 0.258 376 K C -0.243 176.365 176.600 0.014 0.000 0.951 376 K CA -0.636 55.677 56.287 0.043 0.000 0.844 376 K CB 1.192 33.706 32.500 0.023 0.000 1.099 376 K HN 0.441 nan 8.250 nan 0.000 0.435 377 I N 4.028 124.611 120.570 0.022 0.000 2.308 377 I HA -0.025 4.148 4.170 0.005 0.000 0.293 377 I C 1.433 177.533 176.117 -0.028 0.000 1.078 377 I CA -0.071 61.219 61.300 -0.017 0.000 1.292 377 I CB 0.784 38.796 38.000 0.019 0.000 1.423 377 I HN 0.564 nan 8.210 nan 0.000 0.493 378 E N 3.892 124.066 120.200 -0.042 0.000 2.008 378 E HA 0.015 4.368 4.350 0.005 0.000 0.191 378 E C 0.356 176.935 176.600 -0.034 0.000 0.986 378 E CA 1.197 57.578 56.400 -0.033 0.000 0.807 378 E CB 0.284 29.965 29.700 -0.032 0.000 0.766 378 E HN 0.520 nan 8.360 nan 0.000 0.450 379 T N -0.397 114.132 114.554 -0.043 0.000 2.893 379 T HA 0.732 5.085 4.350 0.005 0.000 0.291 379 T C -0.834 173.835 174.700 -0.051 0.000 1.028 379 T CA -0.623 61.455 62.100 -0.037 0.000 0.995 379 T CB 2.097 70.950 68.868 -0.025 0.000 1.051 379 T HN 0.129 nan 8.240 nan 0.000 0.470 380 A N 2.562 125.354 122.820 -0.047 0.000 2.466 380 A HA 0.620 4.943 4.320 0.005 0.000 0.291 380 A C -0.229 177.335 177.584 -0.035 0.000 1.234 380 A CA -0.774 51.227 52.037 -0.060 0.000 0.752 380 A CB 0.683 19.637 19.000 -0.076 0.000 1.153 380 A HN 0.635 nan 8.150 nan 0.000 0.458 381 R N 2.435 122.911 120.500 -0.039 0.000 2.215 381 R HA 0.537 4.880 4.340 0.005 0.000 0.336 381 R C -1.293 174.984 176.300 -0.038 0.000 0.996 381 R CA -0.081 56.007 56.100 -0.020 0.000 0.847 381 R CB 0.794 31.086 30.300 -0.013 0.000 1.127 381 R HN 0.691 nan 8.270 nan 0.000 0.465 382 I N 2.434 123.003 120.570 -0.001 0.000 2.468 382 I HA 0.375 4.548 4.170 0.005 0.000 0.285 382 I C -0.428 175.680 176.117 -0.014 0.000 1.039 382 I CA -0.548 60.735 61.300 -0.028 0.000 1.074 382 I CB 2.033 40.089 38.000 0.093 0.000 1.228 382 I HN 0.530 nan 8.210 nan 0.000 0.436 383 A N 6.388 129.106 122.820 -0.170 0.000 2.380 383 A HA 0.927 5.250 4.320 0.005 0.000 0.315 383 A C -1.404 175.975 177.584 -0.342 0.000 1.101 383 A CA -0.357 51.624 52.037 -0.093 0.000 0.771 383 A CB 1.150 20.130 19.000 -0.034 0.000 1.287 383 A HN 0.550 nan 8.150 nan 0.000 0.436 384 F N 0.033 120.018 119.950 0.058 0.000 2.588 384 F HA 0.625 5.155 4.527 0.005 0.000 0.310 384 F C 0.717 176.444 175.800 -0.121 0.000 1.082 384 F CA -0.327 57.629 58.000 -0.075 0.000 0.929 384 F CB 2.871 41.716 39.000 -0.258 0.000 1.254 384 F HN 0.793 nan 8.300 nan 0.000 0.455 385 G N -0.080 108.780 108.800 0.099 0.000 2.420 385 G HA2 0.484 4.447 3.960 0.005 0.000 0.331 385 G HA3 0.484 4.447 3.960 0.005 0.000 0.331 385 G C 0.478 175.346 174.900 -0.054 0.000 1.168 385 G CA -0.321 44.775 45.100 -0.006 0.000 0.936 385 G HN 1.299 nan 8.290 nan 0.000 0.479 386 G N 0.905 109.646 108.800 -0.098 0.000 2.179 386 G HA2 -0.258 3.705 3.960 0.005 0.000 0.260 386 G HA3 -0.258 3.705 3.960 0.005 0.000 0.260 386 G C 1.000 175.778 174.900 -0.204 0.000 0.977 386 G CA 0.766 45.792 45.100 -0.124 0.000 0.641 386 G HN 0.555 nan 8.290 nan 0.000 0.533 387 M N 0.005 119.412 119.600 -0.322 0.000 2.356 387 M HA 0.627 5.110 4.480 0.005 0.000 0.262 387 M C 0.780 176.907 176.300 -0.289 0.000 1.097 387 M CA 0.913 55.925 55.300 -0.481 0.000 0.991 387 M CB 0.047 31.965 32.600 -1.136 0.000 1.450 387 M HN 1.133 nan 8.290 nan 0.000 0.495 388 A N -1.158 121.564 122.820 -0.164 0.000 2.566 388 A HA 0.643 4.966 4.320 0.005 0.000 0.290 388 A C 0.786 178.317 177.584 -0.088 0.000 1.071 388 A CA -0.155 51.852 52.037 -0.050 0.000 0.658 388 A CB -0.301 18.765 19.000 0.110 0.000 1.285 388 A HN 0.264 nan 8.150 nan 0.000 0.427 389 G N -0.904 107.844 108.800 -0.086 0.000 2.615 389 G HA2 0.328 4.292 3.960 0.005 0.000 0.213 389 G HA3 0.328 4.292 3.960 0.005 0.000 0.213 389 G C 0.439 175.360 174.900 0.035 0.000 1.135 389 G CA 1.632 46.657 45.100 -0.125 0.000 0.772 389 G HN 1.522 nan 8.290 nan 0.000 0.542 390 V N -0.733 119.189 119.914 0.014 0.000 3.242 390 V HA 0.531 4.654 4.120 0.005 0.000 0.298 390 V C -2.517 173.540 176.094 -0.061 0.000 1.352 390 V CA -1.851 60.443 62.300 -0.010 0.000 1.052 390 V CB 2.942 34.809 31.823 0.074 0.000 1.101 390 V HN -0.056 nan 8.190 nan 0.000 0.446 391 P HA 0.554 nan 4.420 nan 0.000 0.282 391 P C -1.937 175.376 177.300 0.021 0.000 1.249 391 P CA -0.357 62.667 63.100 -0.127 0.000 0.806 391 P CB 0.678 32.185 31.700 -0.321 0.000 0.984 392 K N 0.283 120.784 120.400 0.168 0.000 2.610 392 K HA 0.488 4.811 4.320 0.005 0.000 0.278 392 K C -0.826 175.942 176.600 0.281 0.000 0.964 392 K CA -1.163 55.254 56.287 0.217 0.000 0.859 392 K CB 1.375 34.011 32.500 0.228 0.000 1.434 392 K HN 0.168 nan 8.250 nan 0.000 0.410 393 R N 0.532 121.148 120.500 0.194 0.000 2.615 393 R HA 0.418 4.761 4.340 0.005 0.000 0.270 393 R C -0.101 176.299 176.300 0.166 0.000 1.081 393 R CA -0.273 55.939 56.100 0.186 0.000 1.154 393 R CB 0.762 31.130 30.300 0.112 0.000 1.063 393 R HN 0.717 nan 8.270 nan 0.000 0.519 394 A N 1.599 124.538 122.820 0.199 0.000 3.245 394 A HA 0.379 4.702 4.320 0.005 0.000 0.282 394 A C 1.315 178.932 177.584 0.055 0.000 1.417 394 A CA 0.086 52.149 52.037 0.044 0.000 1.149 394 A CB -0.287 18.880 19.000 0.278 0.000 1.155 394 A HN 0.904 nan 8.150 nan 0.000 0.602 395 A N 1.549 124.369 122.820 0.000 0.000 1.887 395 A HA -0.194 4.129 4.320 0.005 0.000 0.225 395 A C 2.521 180.123 177.584 0.030 0.000 1.464 395 A CA 2.921 54.966 52.037 0.013 0.000 0.717 395 A CB -1.283 17.710 19.000 -0.011 0.000 0.848 395 A HN 1.665 nan 8.150 nan 0.000 0.477 396 A N -2.310 120.517 122.820 0.012 0.000 1.948 396 A HA -0.094 4.230 4.320 0.005 0.000 0.220 396 A C 2.087 179.735 177.584 0.106 0.000 1.177 396 A CA 2.068 54.127 52.037 0.036 0.000 0.636 396 A CB -0.689 18.320 19.000 0.016 0.000 0.815 396 A HN 0.851 nan 8.150 nan 0.000 0.449 397 F N 0.492 120.431 119.950 -0.020 0.000 2.163 397 F HA -0.041 4.489 4.527 0.006 0.000 0.297 397 F C 2.198 178.012 175.800 0.022 0.000 1.094 397 F CA 1.752 59.764 58.000 0.019 0.000 1.290 397 F CB -0.343 38.695 39.000 0.063 0.000 1.017 397 F HN 0.354 nan 8.300 nan 0.000 0.483 398 E N 0.179 120.428 120.200 0.082 0.000 2.038 398 E HA -0.253 4.100 4.350 0.005 0.000 0.195 398 E C 2.345 178.895 176.600 -0.084 0.000 1.000 398 E CA 1.150 57.535 56.400 -0.024 0.000 0.803 398 E CB -0.488 29.230 29.700 0.031 0.000 0.750 398 E HN 0.455 nan 8.360 nan 0.000 0.448 399 A N 1.742 124.540 122.820 -0.037 0.000 1.837 399 A HA -0.207 4.116 4.320 0.005 0.000 0.216 399 A C 2.404 179.946 177.584 -0.071 0.000 1.210 399 A CA 2.127 54.141 52.037 -0.039 0.000 0.632 399 A CB -1.197 17.793 19.000 -0.016 0.000 0.843 399 A HN 0.340 nan 8.150 nan 0.000 0.448 400 A N -1.938 120.839 122.820 -0.071 0.000 2.310 400 A HA -0.023 4.301 4.320 0.005 0.000 0.216 400 A C 1.776 179.276 177.584 -0.139 0.000 1.197 400 A CA 1.744 53.732 52.037 -0.082 0.000 0.690 400 A CB -0.438 18.527 19.000 -0.057 0.000 0.779 400 A HN 0.474 nan 8.150 nan 0.000 0.496 401 L N -0.985 120.129 121.223 -0.182 0.000 2.467 401 L HA 0.378 4.721 4.340 0.005 0.000 0.213 401 L C 0.948 177.758 176.870 -0.099 0.000 1.053 401 L CA 0.262 54.979 54.840 -0.206 0.000 0.847 401 L CB -0.383 41.463 42.059 -0.355 0.000 1.075 401 L HN 0.347 nan 8.230 nan 0.000 0.479 402 I N 0.313 120.836 120.570 -0.078 0.000 3.017 402 I HA 0.000 4.173 4.170 0.005 0.000 0.310 402 I C 1.726 177.827 176.117 -0.026 0.000 1.220 402 I CA 1.315 62.589 61.300 -0.044 0.000 1.450 402 I CB -0.227 37.751 38.000 -0.037 0.000 1.317 402 I HN 0.548 nan 8.210 nan 0.000 0.570 403 G N 3.965 112.757 108.800 -0.013 0.000 2.377 403 G HA2 -0.253 3.710 3.960 0.005 0.000 0.250 403 G HA3 -0.253 3.710 3.960 0.005 0.000 0.250 403 G C 0.492 175.397 174.900 0.008 0.000 1.039 403 G CA -0.150 44.948 45.100 -0.003 0.000 0.625 403 G HN 0.602 nan 8.290 nan 0.000 0.526 404 Q N 1.040 120.844 119.800 0.007 0.000 2.471 404 Q HA 0.318 4.662 4.340 0.005 0.000 0.223 404 Q C -0.160 175.873 176.000 0.054 0.000 1.045 404 Q CA -0.210 55.605 55.803 0.020 0.000 0.956 404 Q CB 0.298 29.039 28.738 0.006 0.000 1.249 404 Q HN 0.393 nan 8.270 nan 0.000 0.549 405 D N 0.431 120.866 120.400 0.057 0.000 2.372 405 D HA 0.054 4.698 4.640 0.005 0.000 0.243 405 D C -0.797 175.593 176.300 0.149 0.000 1.121 405 D CA 0.024 54.078 54.000 0.089 0.000 0.898 405 D CB 0.260 41.093 40.800 0.055 0.000 1.202 405 D HN 0.249 nan 8.370 nan 0.000 0.428 406 F N 3.811 123.772 119.950 0.019 0.000 2.541 406 F HA 0.267 4.797 4.527 0.005 0.000 0.351 406 F C 0.268 176.095 175.800 0.046 0.000 1.209 406 F CA -0.205 57.817 58.000 0.037 0.000 1.277 406 F CB -0.276 38.754 39.000 0.050 0.000 1.632 406 F HN 0.067 nan 8.300 nan 0.000 0.619 407 R N 2.209 122.567 120.500 -0.236 0.000 2.867 407 R HA 0.197 4.540 4.340 0.005 0.000 0.268 407 R C 1.073 177.228 176.300 -0.242 0.000 1.014 407 R CA -0.699 55.266 56.100 -0.225 0.000 0.946 407 R CB 1.773 32.025 30.300 -0.080 0.000 1.208 407 R HN 0.515 nan 8.270 nan 0.000 0.477 408 E N 0.976 121.070 120.200 -0.176 0.000 2.023 408 E HA -0.266 4.087 4.350 0.005 0.000 0.196 408 E C 0.764 177.331 176.600 -0.055 0.000 1.003 408 E CA 2.607 58.940 56.400 -0.112 0.000 0.809 408 E CB -0.004 29.656 29.700 -0.067 0.000 0.755 408 E HN 0.675 nan 8.360 nan 0.000 0.449 409 D N -0.075 120.302 120.400 -0.038 0.000 2.158 409 D HA -0.259 4.384 4.640 0.005 0.000 0.197 409 D C 2.014 178.313 176.300 -0.002 0.000 0.995 409 D CA 2.313 56.306 54.000 -0.011 0.000 0.846 409 D CB -1.307 39.488 40.800 -0.008 0.000 0.941 409 D HN 0.449 nan 8.370 nan 0.000 0.456 410 T N -0.580 113.965 114.554 -0.015 0.000 2.684 410 T HA -0.150 4.203 4.350 0.005 0.000 0.267 410 T C 2.050 176.760 174.700 0.016 0.000 1.036 410 T CA 1.107 63.206 62.100 -0.002 0.000 1.148 410 T CB -0.471 68.392 68.868 -0.007 0.000 0.863 410 T HN 0.114 nan 8.240 nan 0.000 0.436 411 I N 2.748 123.329 120.570 0.018 0.000 2.179 411 I HA -0.072 4.101 4.170 0.005 0.000 0.242 411 I C 3.264 179.465 176.117 0.141 0.000 1.088 411 I CA 1.321 62.678 61.300 0.095 0.000 1.357 411 I CB -1.907 36.157 38.000 0.106 0.000 1.051 411 I HN 0.358 nan 8.210 nan 0.000 0.409 412 A N 1.265 124.133 122.820 0.081 0.000 1.940 412 A HA -0.246 4.077 4.320 0.005 0.000 0.221 412 A C 2.489 180.123 177.584 0.082 0.000 1.190 412 A CA 2.570 54.651 52.037 0.072 0.000 0.647 412 A CB -0.866 18.157 19.000 0.037 0.000 0.821 412 A HN 0.474 nan 8.150 nan 0.000 0.457 413 A N -1.205 121.656 122.820 0.069 0.000 2.119 413 A HA 0.374 4.697 4.320 0.005 0.000 0.217 413 A C 2.189 179.829 177.584 0.093 0.000 1.153 413 A CA 1.575 53.650 52.037 0.063 0.000 0.692 413 A CB -0.526 18.497 19.000 0.037 0.000 0.799 413 A HN 1.082 nan 8.150 nan 0.000 0.458 414 A N -0.544 122.366 122.820 0.150 0.000 2.147 414 A HA 0.327 4.651 4.320 0.005 0.000 0.211 414 A C 1.846 179.660 177.584 0.383 0.000 1.160 414 A CA 0.318 52.489 52.037 0.224 0.000 0.781 414 A CB -0.390 18.679 19.000 0.116 0.000 0.842 414 A HN 0.404 nan 8.150 nan 0.000 0.475 415 L N -0.081 121.331 121.223 0.315 0.000 2.011 415 L HA -0.243 4.100 4.340 0.005 0.000 0.225 415 L C -0.409 176.500 176.870 0.065 0.000 1.084 415 L CA 2.229 57.152 54.840 0.138 0.000 0.791 415 L CB -2.030 40.065 42.059 0.060 0.000 0.898 415 L HN 0.199 nan 8.230 nan 0.000 0.440 416 P HA -0.226 nan 4.420 nan 0.000 0.218 416 P C 1.879 179.206 177.300 0.045 0.000 1.150 416 P CA 1.515 64.638 63.100 0.039 0.000 0.841 416 P CB -0.070 31.657 31.700 0.044 0.000 0.784 417 L N -1.907 119.383 121.223 0.112 0.000 2.127 417 L HA -0.202 4.141 4.340 0.005 0.000 0.211 417 L C 2.432 179.324 176.870 0.036 0.000 1.089 417 L CA 1.217 56.124 54.840 0.112 0.000 0.757 417 L CB -0.929 41.264 42.059 0.223 0.000 0.899 417 L HN -0.005 nan 8.230 nan 0.000 0.434 418 L N -0.364 120.844 121.223 -0.024 0.000 2.043 418 L HA -0.252 4.091 4.340 0.005 0.000 0.212 418 L C 2.647 179.497 176.870 -0.033 0.000 1.075 418 L CA 1.286 56.071 54.840 -0.091 0.000 0.752 418 L CB -0.628 41.304 42.059 -0.211 0.000 0.891 418 L HN 0.285 nan 8.230 nan 0.000 0.432 419 A N -1.252 121.552 122.820 -0.027 0.000 2.248 419 A HA -0.163 4.160 4.320 0.005 0.000 0.210 419 A C 2.056 179.630 177.584 -0.017 0.000 1.174 419 A CA 1.136 53.166 52.037 -0.011 0.000 0.750 419 A CB -0.235 18.757 19.000 -0.014 0.000 0.780 419 A HN 0.554 nan 8.150 nan 0.000 0.478 420 Q N -1.372 118.405 119.800 -0.039 0.000 2.402 420 Q HA -0.012 4.331 4.340 0.005 0.000 0.231 420 Q C 0.910 176.838 176.000 -0.120 0.000 0.888 420 Q CA 0.299 56.072 55.803 -0.051 0.000 0.938 420 Q CB 0.216 28.934 28.738 -0.032 0.000 1.086 420 Q HN 0.489 nan 8.270 nan 0.000 0.543 421 D N 0.083 120.353 120.400 -0.217 0.000 2.117 421 D HA -0.049 4.595 4.640 0.005 0.000 0.197 421 D C -0.072 175.816 176.300 -0.686 0.000 0.987 421 D CA 1.234 54.927 54.000 -0.512 0.000 0.829 421 D CB 0.304 40.671 40.800 -0.723 0.000 0.961 421 D HN 0.033 nan 8.370 nan 0.000 0.460 422 F N -1.452 118.456 119.950 -0.071 0.000 2.603 422 F HA 0.380 4.911 4.527 0.006 0.000 0.317 422 F C 0.155 175.900 175.800 -0.091 0.000 1.066 422 F CA -0.863 57.082 58.000 -0.092 0.000 0.941 422 F CB 2.353 41.258 39.000 -0.157 0.000 1.291 422 F HN -0.538 nan 8.300 nan 0.000 0.472 423 T N 2.222 116.864 114.554 0.147 0.000 3.135 423 T HA 0.371 4.725 4.350 0.005 0.000 0.357 423 T C -2.655 172.046 174.700 0.002 0.000 1.112 423 T CA -1.098 61.028 62.100 0.044 0.000 1.290 423 T CB 0.561 69.444 68.868 0.025 0.000 1.018 423 T HN 0.170 nan 8.240 nan 0.000 0.527 424 P HA 0.429 nan 4.420 nan 0.000 0.274 424 P C -0.148 177.111 177.300 -0.069 0.000 1.246 424 P CA -0.854 62.192 63.100 -0.089 0.000 0.795 424 P CB 0.630 32.245 31.700 -0.143 0.000 1.006 425 L N 0.448 121.621 121.223 -0.082 0.000 2.482 425 L HA 0.324 4.667 4.340 0.005 0.000 0.242 425 L C 0.416 177.257 176.870 -0.047 0.000 1.210 425 L CA 0.718 55.517 54.840 -0.067 0.000 0.819 425 L CB 0.094 42.100 42.059 -0.088 0.000 1.203 425 L HN 0.383 nan 8.230 nan 0.000 0.495 426 S N -0.051 115.627 115.700 -0.037 0.000 2.542 426 S HA 0.791 5.264 4.470 0.005 0.000 0.293 426 S C -1.401 173.184 174.600 -0.024 0.000 1.089 426 S CA -0.670 57.516 58.200 -0.024 0.000 0.961 426 S CB 2.148 65.337 63.200 -0.018 0.000 1.062 426 S HN 0.708 nan 8.310 nan 0.000 0.483 427 D N 0.293 120.681 120.400 -0.019 0.000 2.827 427 D HA 0.048 4.691 4.640 0.005 0.000 0.336 427 D C 1.037 177.325 176.300 -0.019 0.000 1.374 427 D CA -0.725 53.264 54.000 -0.019 0.000 0.794 427 D CB -0.427 40.360 40.800 -0.022 0.000 1.364 427 D HN 0.429 nan 8.370 nan 0.000 0.464 428 M N 0.302 119.892 119.600 -0.017 0.000 2.143 428 M HA -0.121 4.362 4.480 0.005 0.000 0.258 428 M C 1.380 177.665 176.300 -0.024 0.000 1.071 428 M CA 1.723 57.011 55.300 -0.021 0.000 1.088 428 M CB -1.072 31.519 32.600 -0.016 0.000 1.360 428 M HN 0.500 nan 8.290 nan 0.000 0.404 429 R N 1.270 121.760 120.500 -0.017 0.000 2.092 429 R HA 0.269 4.612 4.340 0.005 0.000 0.231 429 R C 0.661 176.958 176.300 -0.004 0.000 1.119 429 R CA 1.265 57.359 56.100 -0.011 0.000 0.970 429 R CB -0.043 30.255 30.300 -0.002 0.000 0.864 429 R HN 0.678 nan 8.270 nan 0.000 0.440 430 A N -0.746 122.079 122.820 0.008 0.000 2.581 430 A HA 0.325 4.648 4.320 0.005 0.000 0.294 430 A C -0.966 176.646 177.584 0.046 0.000 1.035 430 A CA -0.699 51.363 52.037 0.041 0.000 0.684 430 A CB 0.606 19.744 19.000 0.230 0.000 1.282 430 A HN 0.132 nan 8.150 nan 0.000 0.417 431 S N 1.133 116.861 115.700 0.047 0.000 2.580 431 S HA 0.567 5.040 4.470 0.005 0.000 0.274 431 S C 1.397 176.033 174.600 0.060 0.000 1.329 431 S CA 0.293 58.514 58.200 0.035 0.000 1.036 431 S CB 1.417 64.630 63.200 0.021 0.000 0.919 431 S HN 2.247 nan 8.310 nan 0.000 0.515 432 A N 3.793 126.621 122.820 0.013 0.000 1.884 432 A HA -0.007 4.316 4.320 0.005 0.000 0.219 432 A C 2.492 180.077 177.584 0.000 0.000 1.197 432 A CA 2.389 54.420 52.037 -0.010 0.000 0.637 432 A CB -1.863 17.122 19.000 -0.025 0.000 0.827 432 A HN 1.571 nan 8.150 nan 0.000 0.450 433 A N -1.245 121.586 122.820 0.018 0.000 1.881 433 A HA -0.276 4.047 4.320 0.005 0.000 0.219 433 A C 2.207 179.821 177.584 0.050 0.000 1.215 433 A CA 2.203 54.254 52.037 0.023 0.000 0.648 433 A CB -1.203 17.817 19.000 0.034 0.000 0.832 433 A HN 0.977 nan 8.150 nan 0.000 0.455 434 Y N 0.219 120.486 120.300 -0.055 0.000 2.181 434 Y HA -0.205 4.348 4.550 0.005 0.000 0.288 434 Y C 2.559 178.414 175.900 -0.076 0.000 1.146 434 Y CA 2.138 60.203 58.100 -0.057 0.000 1.164 434 Y CB -0.321 38.109 38.460 -0.050 0.000 0.982 434 Y HN 0.254 nan 8.280 nan 0.000 0.515 435 R N -0.741 119.710 120.500 -0.081 0.000 2.105 435 R HA -0.239 4.104 4.340 0.005 0.000 0.239 435 R C 2.205 178.331 176.300 -0.290 0.000 1.135 435 R CA 1.871 57.828 56.100 -0.237 0.000 0.967 435 R CB -0.394 29.818 30.300 -0.147 0.000 0.861 435 R HN 0.420 nan 8.270 nan 0.000 0.442 436 M N 1.110 120.591 119.600 -0.199 0.000 2.091 436 M HA -0.187 4.296 4.480 0.005 0.000 0.259 436 M C 1.825 178.003 176.300 -0.204 0.000 1.076 436 M CA 1.713 56.896 55.300 -0.195 0.000 1.111 436 M CB -0.826 31.706 32.600 -0.112 0.000 1.291 436 M HN 0.005 nan 8.290 nan 0.000 0.417 437 N N -0.034 118.576 118.700 -0.151 0.000 2.242 437 N HA -0.193 4.551 4.740 0.005 0.000 0.191 437 N C 1.350 176.746 175.510 -0.190 0.000 1.005 437 N CA 1.855 54.829 53.050 -0.128 0.000 0.877 437 N CB -0.077 38.375 38.487 -0.058 0.000 0.983 437 N HN 0.533 nan 8.380 nan 0.000 0.439 438 A N 0.325 122.957 122.820 -0.312 0.000 1.903 438 A HA 0.276 4.600 4.320 0.005 0.000 0.213 438 A C 2.431 179.896 177.584 -0.199 0.000 1.185 438 A CA 1.181 53.018 52.037 -0.333 0.000 0.628 438 A CB -0.747 17.915 19.000 -0.564 0.000 0.830 438 A HN 0.371 nan 8.150 nan 0.000 0.446 439 A N -0.159 122.507 122.820 -0.256 0.000 1.892 439 A HA -0.287 4.037 4.320 0.005 0.000 0.218 439 A C 2.129 179.653 177.584 -0.101 0.000 1.188 439 A CA 1.978 53.862 52.037 -0.255 0.000 0.631 439 A CB -0.680 17.907 19.000 -0.687 0.000 0.822 439 A HN 0.644 nan 8.150 nan 0.000 0.447 440 Q N -0.889 118.815 119.800 -0.159 0.000 2.020 440 Q HA -0.087 4.257 4.340 0.005 0.000 0.202 440 Q C 2.472 178.448 176.000 -0.040 0.000 0.982 440 Q CA 1.489 57.224 55.803 -0.114 0.000 0.838 440 Q CB -0.440 28.234 28.738 -0.106 0.000 0.899 440 Q HN 0.680 nan 8.270 nan 0.000 0.423 441 A N 0.694 123.479 122.820 -0.058 0.000 1.986 441 A HA -0.251 4.072 4.320 0.005 0.000 0.220 441 A C 2.040 179.625 177.584 0.002 0.000 1.171 441 A CA 1.683 53.700 52.037 -0.033 0.000 0.640 441 A CB -0.605 18.357 19.000 -0.063 0.000 0.811 441 A HN 0.344 nan 8.150 nan 0.000 0.451 442 M N -0.717 118.915 119.600 0.052 0.000 2.080 442 M HA -0.181 4.302 4.480 0.005 0.000 0.260 442 M C 2.553 178.989 176.300 0.227 0.000 1.068 442 M CA 1.563 56.942 55.300 0.132 0.000 1.109 442 M CB -0.433 32.367 32.600 0.334 0.000 1.342 442 M HN 0.483 nan 8.290 nan 0.000 0.405 443 A N 0.484 123.443 122.820 0.231 0.000 1.908 443 A HA -0.142 4.181 4.320 0.005 0.000 0.218 443 A C 2.099 179.835 177.584 0.254 0.000 1.181 443 A CA 1.416 53.628 52.037 0.292 0.000 0.627 443 A CB -1.020 18.168 19.000 0.313 0.000 0.818 443 A HN 0.473 nan 8.150 nan 0.000 0.445 444 L N -1.062 120.250 121.223 0.148 0.000 2.079 444 L HA -0.229 4.114 4.340 0.005 0.000 0.210 444 L C 2.769 179.700 176.870 0.102 0.000 1.081 444 L CA 1.833 56.733 54.840 0.101 0.000 0.752 444 L CB -0.581 41.507 42.059 0.048 0.000 0.896 444 L HN 0.526 nan 8.230 nan 0.000 0.433 445 R N -0.261 120.288 120.500 0.081 0.000 2.088 445 R HA -0.270 4.073 4.340 0.005 0.000 0.232 445 R C 2.474 178.882 176.300 0.181 0.000 1.136 445 R CA 2.103 58.215 56.100 0.021 0.000 0.926 445 R CB -0.782 29.366 30.300 -0.252 0.000 0.837 445 R HN 0.168 nan 8.270 nan 0.000 0.429 446 Y N 0.975 121.423 120.300 0.247 0.000 2.062 446 Y HA -0.395 4.158 4.550 0.005 0.000 0.273 446 Y C 2.143 178.196 175.900 0.254 0.000 1.206 446 Y CA 2.526 60.821 58.100 0.324 0.000 1.125 446 Y CB -0.405 38.264 38.460 0.349 0.000 0.951 446 Y HN -0.001 nan 8.280 nan 0.000 0.501 447 V N 0.577 120.720 119.914 0.382 0.000 2.223 447 V HA -0.361 3.762 4.120 0.005 0.000 0.244 447 V C 2.225 178.349 176.094 0.050 0.000 1.045 447 V CA 2.415 64.777 62.300 0.105 0.000 1.000 447 V CB -0.970 30.753 31.823 -0.166 0.000 0.635 447 V HN 0.370 nan 8.190 nan 0.000 0.445 448 R N 0.141 120.663 120.500 0.037 0.000 2.154 448 R HA -0.253 4.090 4.340 0.005 0.000 0.248 448 R C 2.322 178.637 176.300 0.025 0.000 1.155 448 R CA 1.996 58.106 56.100 0.017 0.000 0.979 448 R CB -0.451 29.855 30.300 0.010 0.000 0.869 448 R HN 0.677 nan 8.270 nan 0.000 0.452 449 E N 1.055 121.275 120.200 0.034 0.000 2.028 449 E HA -0.100 4.253 4.350 0.005 0.000 0.190 449 E C 2.056 178.653 176.600 -0.004 0.000 0.984 449 E CA 0.680 57.088 56.400 0.014 0.000 0.800 449 E CB 0.057 29.775 29.700 0.031 0.000 0.758 449 E HN 0.271 nan 8.360 nan 0.000 0.448 450 L N 0.965 122.176 121.223 -0.020 0.000 2.127 450 L HA -0.154 4.189 4.340 0.005 0.000 0.211 450 L C 2.479 179.401 176.870 0.086 0.000 1.089 450 L CA 1.292 56.147 54.840 0.026 0.000 0.757 450 L CB -0.423 41.709 42.059 0.122 0.000 0.899 450 L HN 0.183 nan 8.230 nan 0.000 0.434 451 S N -0.286 115.465 115.700 0.084 0.000 2.701 451 S HA 0.131 4.605 4.470 0.005 0.000 0.220 451 S C 1.401 176.022 174.600 0.034 0.000 0.954 451 S CA 0.312 58.550 58.200 0.063 0.000 0.936 451 S CB -0.095 63.125 63.200 0.034 0.000 0.777 451 S HN 0.584 nan 8.310 nan 0.000 0.518 452 G N 0.554 109.370 108.800 0.026 0.000 2.153 452 G HA2 -0.288 3.675 3.960 0.005 0.000 0.252 452 G HA3 -0.288 3.675 3.960 0.005 0.000 0.252 452 G C -0.211 174.695 174.900 0.010 0.000 0.994 452 G CA 0.399 45.508 45.100 0.015 0.000 0.698 452 G HN 0.744 nan 8.290 nan 0.000 0.521 453 E N 0.149 120.355 120.200 0.010 0.000 2.318 453 E HA 0.675 5.028 4.350 0.005 0.000 0.265 453 E C 0.810 177.413 176.600 0.005 0.000 1.069 453 E CA -0.244 56.159 56.400 0.006 0.000 0.893 453 E CB 0.800 30.503 29.700 0.005 0.000 1.076 453 E HN 0.719 nan 8.360 nan 0.000 0.414 454 A N 2.574 125.396 122.820 0.003 0.000 2.409 454 A HA 0.302 4.626 4.320 0.005 0.000 0.267 454 A C 0.143 177.727 177.584 -0.000 0.000 1.127 454 A CA -0.356 51.682 52.037 0.002 0.000 0.795 454 A CB 0.857 19.857 19.000 0.001 0.000 1.061 454 A HN 0.469 nan 8.150 nan 0.000 0.502 455 V N 1.702 121.615 119.914 -0.001 0.000 3.359 455 V HA 0.275 4.398 4.120 0.005 0.000 0.270 455 V C 0.932 177.017 176.094 -0.014 0.000 1.583 455 V CA 0.863 63.156 62.300 -0.011 0.000 1.019 455 V CB 0.211 32.023 31.823 -0.018 0.000 0.831 455 V HN 1.047 nan 8.190 nan 0.000 0.426 456 A N -0.123 122.695 122.820 -0.004 0.000 2.276 456 A HA 0.591 4.914 4.320 0.005 0.000 0.316 456 A C 0.836 178.414 177.584 -0.010 0.000 1.229 456 A CA 0.008 52.043 52.037 -0.003 0.000 0.851 456 A CB 1.661 20.666 19.000 0.008 0.000 1.165 456 A HN -0.008 nan 8.150 nan 0.000 0.513 457 V N 3.073 122.989 119.914 0.003 0.000 2.626 457 V HA -0.139 3.984 4.120 0.005 0.000 0.252 457 V C 1.895 177.945 176.094 -0.074 0.000 1.067 457 V CA 1.873 64.175 62.300 0.004 0.000 1.081 457 V CB -0.474 31.403 31.823 0.090 0.000 0.686 457 V HN 0.819 nan 8.190 nan 0.000 0.468 458 L N -0.417 120.708 121.223 -0.162 0.000 2.610 458 L HA 0.025 4.368 4.340 0.005 0.000 0.232 458 L C 1.662 178.459 176.870 -0.121 0.000 1.149 458 L CA 0.814 55.518 54.840 -0.228 0.000 0.872 458 L CB -0.256 41.603 42.059 -0.333 0.000 0.992 458 L HN 0.386 nan 8.230 nan 0.000 0.447 459 E N -1.026 119.132 120.200 -0.070 0.000 2.583 459 E HA 0.121 4.475 4.350 0.005 0.000 0.213 459 E C -0.201 176.381 176.600 -0.031 0.000 0.989 459 E CA -0.193 56.180 56.400 -0.045 0.000 0.991 459 E CB 1.047 30.729 29.700 -0.029 0.000 1.040 459 E HN 0.101 nan 8.360 nan 0.000 0.481 460 V N 3.398 123.294 119.914 -0.030 0.000 2.408 460 V HA 0.124 4.247 4.120 0.005 0.000 0.267 460 V C 0.265 176.351 176.094 -0.014 0.000 1.047 460 V CA -0.082 62.209 62.300 -0.015 0.000 0.937 460 V CB 0.588 32.407 31.823 -0.006 0.000 0.999 460 V HN 0.211 nan 8.190 nan 0.000 0.472 461 M N 5.494 125.088 119.600 -0.010 0.000 2.277 461 M HA 0.477 4.961 4.480 0.005 0.000 0.350 461 M C -1.522 174.778 176.300 0.000 0.000 1.180 461 M CA -1.961 53.335 55.300 -0.006 0.000 1.103 461 M CB -0.270 32.326 32.600 -0.006 0.000 1.577 461 M HN 0.391 nan 8.290 nan 0.000 0.459 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.105 63.100 0.008 0.000 0.800 462 P CB 0.000 31.707 31.700 0.012 0.000 0.726