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 2pu1_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMTIQKVHG REVLDSRGNP TVEVEVTTEK GVFRSAVPSG ASTGVYEACE DATA SEQUENCE LRDGDKKRYV GKGCLQAVKN VNEVIGPALI GRDELKQEEL DTLMLRLDGT DATA SEQUENCE PNKGKLGANA ILGCSMAISK AAAAAKGVPL YRYLASLAGT KELRLPVPCF DATA SEQUENCE NVINGGKHAG NALPFQEFMI APVKATSFSE ALRMGSEVYH SLRGIIKKKY DATA SEQUENCE GQDAVNVGDE GGFAPPIKDI NEPLPILMEA IEEAGHRGKF AICMDCAASE DATA SEQUENCE TYDEKKQQYN LTFKSPEPTW VTAEQLRETY CKWAHDYPIV SIEDPYDQDD DATA SEQUENCE FAGFAGITEA LKGKTQIVGD DLTVTNTERI KMAIEKKACN SLLLKINQIG DATA SEQUENCE TISEAIASSK LCMENGWSVM VSHRSGETED TYIADLVVAL GSGQIKTGAP DATA SEQUENCE CRGERTAKLN QLLRIEEELG AHAKFGFPGW S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 -1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 -1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 0 H N 1.059 120.130 119.070 0.002 0.000 2.489 0 H HA 0.228 4.776 4.556 -0.013 0.000 0.295 0 H C 1.606 176.938 175.328 0.005 0.000 1.082 0 H CA 1.909 57.960 56.048 0.004 0.000 1.295 0 H CB -0.249 29.515 29.762 0.004 0.000 1.380 0 H HN 0.373 nan 8.280 nan 0.000 0.548 1 M N 1.546 120.863 119.600 -0.472 0.000 2.428 1 M HA 0.107 4.579 4.480 -0.014 0.000 0.239 1 M C 0.400 176.605 176.300 -0.158 0.000 1.121 1 M CA 0.125 55.221 55.300 -0.339 0.000 1.019 1 M CB 0.550 32.883 32.600 -0.444 0.000 1.485 1 M HN 0.429 nan 8.290 nan 0.000 0.484 2 T N -1.408 113.082 114.554 -0.106 0.000 2.810 2 T HA 0.464 4.806 4.350 -0.014 0.000 0.277 2 T C 0.272 174.957 174.700 -0.024 0.000 0.973 2 T CA -0.746 61.318 62.100 -0.060 0.000 0.949 2 T CB 1.100 69.944 68.868 -0.041 0.000 1.075 2 T HN 0.082 nan 8.240 nan 0.000 0.537 3 I N 2.162 122.725 120.570 -0.013 0.000 2.662 3 I HA 0.009 4.171 4.170 -0.014 0.000 0.285 3 I C 1.568 177.697 176.117 0.021 0.000 1.161 3 I CA 0.175 61.482 61.300 0.012 0.000 1.415 3 I CB 0.478 38.485 38.000 0.011 0.000 1.385 3 I HN 0.754 nan 8.210 nan 0.000 0.552 4 Q N 4.262 124.083 119.800 0.035 0.000 2.324 4 Q HA 0.079 4.411 4.340 -0.014 0.000 0.207 4 Q C 0.279 176.298 176.000 0.033 0.000 0.928 4 Q CA 0.712 56.534 55.803 0.033 0.000 0.890 4 Q CB 0.498 29.258 28.738 0.036 0.000 1.001 4 Q HN 0.477 nan 8.270 nan 0.000 0.517 5 K N -0.350 120.076 120.400 0.043 0.000 2.546 5 K HA 0.457 4.769 4.320 -0.014 0.000 0.264 5 K C -1.980 174.659 176.600 0.066 0.000 0.937 5 K CA -0.529 55.786 56.287 0.046 0.000 0.833 5 K CB 2.313 34.832 32.500 0.032 0.000 1.378 5 K HN -0.174 nan 8.250 nan 0.000 0.432 6 V N 3.927 123.887 119.914 0.078 0.000 2.623 6 V HA 0.511 4.622 4.120 -0.014 0.000 0.304 6 V C -1.253 174.928 176.094 0.145 0.000 1.054 6 V CA -0.667 61.687 62.300 0.091 0.000 0.882 6 V CB 1.685 33.542 31.823 0.057 0.000 1.002 6 V HN 0.857 nan 8.190 nan 0.000 0.424 7 H N 2.468 121.548 119.070 0.017 0.000 2.947 7 H HA 0.639 5.187 4.556 -0.014 0.000 0.354 7 H C -0.502 174.832 175.328 0.011 0.000 1.085 7 H CA -0.078 55.977 56.048 0.012 0.000 1.253 7 H CB 2.451 32.219 29.762 0.010 0.000 1.757 7 H HN 0.853 nan 8.280 nan 0.000 0.523 8 G N 2.941 111.472 108.800 -0.449 0.000 2.441 8 G HA2 0.607 4.559 3.960 -0.014 0.000 0.334 8 G HA3 0.607 4.559 3.960 -0.014 0.000 0.334 8 G C -1.005 173.589 174.900 -0.510 0.000 1.161 8 G CA -0.954 43.934 45.100 -0.354 0.000 0.935 8 G HN 0.791 nan 8.290 nan 0.000 0.488 9 R N -0.188 120.168 120.500 -0.241 0.000 2.680 9 R HA 0.512 4.844 4.340 -0.014 0.000 0.269 9 R C -1.196 175.059 176.300 -0.076 0.000 1.026 9 R CA -0.904 55.109 56.100 -0.145 0.000 0.889 9 R CB 1.851 32.118 30.300 -0.055 0.000 1.241 9 R HN 0.472 nan 8.270 nan 0.000 0.463 10 E N 2.091 122.262 120.200 -0.048 0.000 2.259 10 E HA 0.293 4.635 4.350 -0.014 0.000 0.281 10 E C -0.423 176.158 176.600 -0.032 0.000 1.037 10 E CA -0.686 55.685 56.400 -0.048 0.000 0.854 10 E CB 1.285 30.966 29.700 -0.032 0.000 1.051 10 E HN 0.468 nan 8.360 nan 0.000 0.409 11 V N 1.761 121.646 119.914 -0.049 0.000 3.155 11 V HA 0.569 4.681 4.120 -0.014 0.000 0.313 11 V C -0.576 175.478 176.094 -0.066 0.000 1.162 11 V CA -1.121 61.160 62.300 -0.033 0.000 1.048 11 V CB 1.526 33.341 31.823 -0.014 0.000 1.092 11 V HN 0.571 nan 8.190 nan 0.000 0.447 12 L N 2.313 123.512 121.223 -0.040 0.000 2.325 12 L HA 0.523 4.855 4.340 -0.014 0.000 0.279 12 L C -0.107 176.742 176.870 -0.036 0.000 1.054 12 L CA -0.520 54.287 54.840 -0.054 0.000 0.804 12 L CB 1.544 43.599 42.059 -0.007 0.000 1.200 12 L HN 1.032 nan 8.230 nan 0.000 0.436 13 D N 0.249 120.620 120.400 -0.048 0.000 2.478 13 D HA 0.057 4.689 4.640 -0.014 0.000 0.269 13 D C 0.924 177.218 176.300 -0.010 0.000 1.232 13 D CA -0.410 53.574 54.000 -0.027 0.000 1.059 13 D CB 0.839 41.617 40.800 -0.037 0.000 1.104 13 D HN 0.452 nan 8.370 nan 0.000 0.566 14 S N -1.213 114.487 115.700 -0.001 0.000 2.555 14 S HA -0.035 4.427 4.470 -0.014 0.000 0.230 14 S C 1.383 175.989 174.600 0.010 0.000 0.978 14 S CA 0.111 58.317 58.200 0.010 0.000 0.934 14 S CB -0.330 62.880 63.200 0.016 0.000 0.766 14 S HN 0.484 nan 8.310 nan 0.000 0.533 15 R N 0.464 120.965 120.500 0.002 0.000 2.334 15 R HA 0.263 4.594 4.340 -0.014 0.000 0.216 15 R C 1.318 177.624 176.300 0.009 0.000 0.905 15 R CA 0.400 56.503 56.100 0.005 0.000 1.064 15 R CB 0.026 30.324 30.300 -0.003 0.000 1.046 15 R HN 0.567 nan 8.270 nan 0.000 0.508 16 G N 1.407 110.212 108.800 0.009 0.000 2.148 16 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.254 16 G HA3 -0.242 3.710 3.960 -0.014 0.000 0.254 16 G C -0.284 174.617 174.900 0.002 0.000 0.981 16 G CA -0.143 44.973 45.100 0.026 0.000 0.670 16 G HN 0.260 nan 8.290 nan 0.000 0.528 17 N N 1.120 119.786 118.700 -0.057 0.000 2.487 17 N HA 0.509 5.240 4.740 -0.014 0.000 0.292 17 N C -2.644 172.709 175.510 -0.261 0.000 1.108 17 N CA -1.529 51.434 53.050 -0.145 0.000 0.956 17 N CB 1.378 39.812 38.487 -0.088 0.000 1.176 17 N HN 0.026 nan 8.380 nan 0.000 0.484 18 P HA 0.099 nan 4.420 nan 0.000 0.269 18 P C -0.055 177.112 177.300 -0.222 0.000 1.209 18 P CA 0.195 63.032 63.100 -0.439 0.000 0.776 18 P CB 0.725 32.070 31.700 -0.592 0.000 0.876 19 T N 0.939 115.402 114.554 -0.153 0.000 2.696 19 T HA 0.471 4.813 4.350 -0.014 0.000 0.291 19 T C -1.273 173.379 174.700 -0.080 0.000 1.095 19 T CA -0.602 61.438 62.100 -0.099 0.000 1.026 19 T CB 0.779 69.604 68.868 -0.071 0.000 1.390 19 T HN -0.032 nan 8.240 nan 0.000 0.513 20 V N 2.257 122.133 119.914 -0.063 0.000 2.472 20 V HA 0.628 4.740 4.120 -0.014 0.000 0.290 20 V C -0.058 176.008 176.094 -0.046 0.000 1.037 20 V CA -0.490 61.775 62.300 -0.058 0.000 0.908 20 V CB 1.357 33.147 31.823 -0.056 0.000 0.985 20 V HN 0.851 nan 8.190 nan 0.000 0.454 21 E N 3.698 123.870 120.200 -0.045 0.000 2.288 21 E HA 0.737 5.078 4.350 -0.014 0.000 0.268 21 E C -2.034 174.545 176.600 -0.035 0.000 0.885 21 E CA -0.567 55.817 56.400 -0.027 0.000 0.767 21 E CB 2.463 32.157 29.700 -0.010 0.000 1.220 21 E HN 0.405 nan 8.360 nan 0.000 0.427 22 V N 2.898 122.806 119.914 -0.011 0.000 2.656 22 V HA 0.370 4.481 4.120 -0.014 0.000 0.307 22 V C -0.822 175.298 176.094 0.044 0.000 1.051 22 V CA -0.806 61.494 62.300 0.000 0.000 0.893 22 V CB 1.841 33.661 31.823 -0.005 0.000 0.999 22 V HN 0.747 nan 8.190 nan 0.000 0.426 23 E N 2.455 122.698 120.200 0.070 0.000 2.158 23 E HA 0.583 4.924 4.350 -0.014 0.000 0.271 23 E C -1.346 175.321 176.600 0.110 0.000 0.911 23 E CA -0.558 55.900 56.400 0.095 0.000 0.767 23 E CB 2.494 32.252 29.700 0.095 0.000 1.120 23 E HN 0.440 nan 8.360 nan 0.000 0.405 24 V N 3.304 123.304 119.914 0.142 0.000 2.370 24 V HA 0.267 4.379 4.120 -0.014 0.000 0.279 24 V C -0.067 176.152 176.094 0.210 0.000 1.029 24 V CA -0.408 61.985 62.300 0.156 0.000 0.870 24 V CB 1.677 33.587 31.823 0.145 0.000 0.984 24 V HN 0.694 nan 8.190 nan 0.000 0.451 25 T N 4.171 118.809 114.554 0.140 0.000 2.794 25 T HA 0.650 4.992 4.350 -0.014 0.000 0.280 25 T C 0.215 174.998 174.700 0.138 0.000 0.987 25 T CA -0.404 61.766 62.100 0.118 0.000 0.993 25 T CB 1.494 70.389 68.868 0.045 0.000 0.939 25 T HN 0.927 nan 8.240 nan 0.000 0.449 26 T N -1.005 113.664 114.554 0.192 0.000 2.742 26 T HA 0.410 4.751 4.350 -0.014 0.000 0.282 26 T C 1.209 175.980 174.700 0.118 0.000 1.025 26 T CA -0.880 61.303 62.100 0.139 0.000 1.020 26 T CB 1.363 70.313 68.868 0.137 0.000 1.317 26 T HN 0.579 nan 8.240 nan 0.000 0.538 27 E N 0.144 120.397 120.200 0.089 0.000 2.333 27 E HA -0.088 4.254 4.350 -0.014 0.000 0.198 27 E C 1.351 178.005 176.600 0.089 0.000 1.007 27 E CA 0.550 56.998 56.400 0.079 0.000 0.845 27 E CB -0.099 29.654 29.700 0.088 0.000 0.766 27 E HN 0.333 nan 8.360 nan 0.000 0.507 28 K N 0.688 121.175 120.400 0.145 0.000 2.418 28 K HA 0.197 4.509 4.320 -0.014 0.000 0.195 28 K C 0.881 177.579 176.600 0.163 0.000 1.035 28 K CA 0.841 57.241 56.287 0.189 0.000 1.003 28 K CB 1.044 33.692 32.500 0.247 0.000 0.793 28 K HN 0.320 nan 8.250 nan 0.000 0.494 29 G N -0.322 108.516 108.800 0.063 0.000 2.320 29 G HA2 -0.022 3.930 3.960 -0.014 0.000 0.274 29 G HA3 -0.022 3.930 3.960 -0.014 0.000 0.274 29 G C -1.676 172.937 174.900 -0.477 0.000 1.324 29 G CA -0.774 44.164 45.100 -0.270 0.000 0.957 29 G HN -0.151 nan 8.290 nan 0.000 0.481 30 V N 0.713 120.217 119.914 -0.684 0.000 2.384 30 V HA 0.678 4.789 4.120 -0.014 0.000 0.287 30 V C -0.912 174.736 176.094 -0.742 0.000 1.020 30 V CA -0.374 61.635 62.300 -0.485 0.000 0.850 30 V CB 0.901 32.592 31.823 -0.219 0.000 0.987 30 V HN 0.540 nan 8.190 nan 0.000 0.436 31 F N 4.207 124.166 119.950 0.015 0.000 2.427 31 F HA 0.629 5.148 4.527 -0.013 0.000 0.348 31 F C 0.335 176.154 175.800 0.033 0.000 1.125 31 F CA -0.509 57.503 58.000 0.021 0.000 0.989 31 F CB 1.433 40.439 39.000 0.010 0.000 1.165 31 F HN 0.328 nan 8.300 nan 0.000 0.442 32 R N 2.238 122.825 120.500 0.144 0.000 2.437 32 R HA 0.740 5.071 4.340 -0.014 0.000 0.310 32 R C -1.311 175.057 176.300 0.113 0.000 0.955 32 R CA -0.289 55.869 56.100 0.097 0.000 0.851 32 R CB 1.573 31.902 30.300 0.048 0.000 1.161 32 R HN 0.703 nan 8.270 nan 0.000 0.446 33 S N 1.705 117.456 115.700 0.085 0.000 2.536 33 S HA 0.738 5.199 4.470 -0.014 0.000 0.287 33 S C -1.371 173.242 174.600 0.022 0.000 1.101 33 S CA -0.703 57.537 58.200 0.067 0.000 0.950 33 S CB 1.981 65.204 63.200 0.039 0.000 1.056 33 S HN 0.757 nan 8.310 nan 0.000 0.481 34 A N 1.942 124.773 122.820 0.017 0.000 2.380 34 A HA 0.851 5.163 4.320 -0.014 0.000 0.315 34 A C -0.877 176.695 177.584 -0.020 0.000 1.101 34 A CA -0.677 51.359 52.037 -0.002 0.000 0.771 34 A CB 1.023 20.028 19.000 0.009 0.000 1.287 34 A HN 0.609 nan 8.150 nan 0.000 0.436 35 V N 3.797 123.692 119.914 -0.031 0.000 2.439 35 V HA 0.432 4.544 4.120 -0.014 0.000 0.282 35 V C -1.810 174.268 176.094 -0.027 0.000 1.039 35 V CA -1.156 61.121 62.300 -0.039 0.000 0.913 35 V CB 1.289 33.085 31.823 -0.046 0.000 0.983 35 V HN 0.897 nan 8.190 nan 0.000 0.460 36 P HA 0.335 nan 4.420 nan 0.000 0.282 36 P C -0.761 176.525 177.300 -0.022 0.000 1.287 36 P CA -0.497 62.596 63.100 -0.012 0.000 0.792 36 P CB 1.431 33.134 31.700 0.005 0.000 1.163 37 S N -1.249 114.436 115.700 -0.025 0.000 2.614 37 S HA 0.584 5.046 4.470 -0.014 0.000 0.275 37 S C -0.220 174.365 174.600 -0.024 0.000 1.161 37 S CA -0.645 57.540 58.200 -0.025 0.000 0.969 37 S CB 0.263 63.444 63.200 -0.031 0.000 1.059 37 S HN 0.651 nan 8.310 nan 0.000 0.482 38 G N 2.070 110.861 108.800 -0.015 0.000 2.539 38 G HA2 0.562 4.514 3.960 -0.014 0.000 0.258 38 G HA3 0.562 4.514 3.960 -0.014 0.000 0.258 38 G C 0.830 175.735 174.900 0.009 0.000 1.202 38 G CA -0.019 45.075 45.100 -0.010 0.000 0.851 38 G HN 1.055 nan 8.290 nan 0.000 0.556 39 A N 0.394 123.228 122.820 0.024 0.000 1.938 39 A HA 0.288 4.599 4.320 -0.014 0.000 0.207 39 A C 1.879 179.505 177.584 0.069 0.000 1.292 39 A CA 1.119 53.194 52.037 0.064 0.000 0.700 39 A CB -0.289 18.771 19.000 0.099 0.000 0.947 39 A HN 1.215 nan 8.150 nan 0.000 0.476 40 S N 2.117 117.849 115.700 0.054 0.000 4.120 40 S HA 0.326 4.788 4.470 -0.014 0.000 0.196 40 S C 0.216 174.833 174.600 0.028 0.000 1.447 40 S CA 0.121 58.348 58.200 0.044 0.000 0.939 40 S CB -1.301 61.924 63.200 0.043 0.000 1.496 40 S HN 0.561 nan 8.310 nan 0.000 0.460 41 T N 0.034 114.603 114.554 0.026 0.000 2.869 41 T HA 0.580 4.922 4.350 -0.014 0.000 0.295 41 T C 0.788 175.494 174.700 0.010 0.000 0.987 41 T CA -0.496 61.614 62.100 0.017 0.000 1.109 41 T CB 0.998 69.874 68.868 0.013 0.000 0.932 41 T HN 0.538 nan 8.240 nan 0.000 0.518 42 G N 1.262 110.072 108.800 0.017 0.000 2.491 42 G HA2 0.321 4.272 3.960 -0.014 0.000 0.242 42 G HA3 0.321 4.272 3.960 -0.014 0.000 0.242 42 G C 1.252 176.128 174.900 -0.040 0.000 1.266 42 G CA -0.367 44.741 45.100 0.013 0.000 0.844 42 G HN 1.230 nan 8.290 nan 0.000 0.571 43 V N 0.282 120.107 119.914 -0.148 0.000 2.720 43 V HA -0.124 3.988 4.120 -0.014 0.000 0.256 43 V C 1.595 177.476 176.094 -0.356 0.000 1.082 43 V CA 1.220 63.336 62.300 -0.308 0.000 1.101 43 V CB -1.122 30.414 31.823 -0.478 0.000 0.693 43 V HN 0.684 nan 8.190 nan 0.000 0.479 44 Y N 0.707 121.022 120.300 0.026 0.000 2.468 44 Y HA 0.394 4.937 4.550 -0.012 0.000 0.268 44 Y C 1.295 177.205 175.900 0.017 0.000 1.177 44 Y CA -0.564 57.551 58.100 0.025 0.000 1.265 44 Y CB -0.073 38.406 38.460 0.032 0.000 1.103 44 Y HN 0.363 nan 8.280 nan 0.000 0.522 45 E N 1.155 121.416 120.200 0.101 0.000 2.390 45 E HA 0.319 4.661 4.350 -0.014 0.000 0.261 45 E C 0.202 176.833 176.600 0.051 0.000 1.076 45 E CA -0.381 56.060 56.400 0.068 0.000 0.905 45 E CB 0.833 30.556 29.700 0.039 0.000 0.984 45 E HN 0.268 nan 8.360 nan 0.000 0.427 46 A N 1.850 124.694 122.820 0.040 0.000 2.507 46 A HA -0.056 4.256 4.320 -0.014 0.000 0.235 46 A C 0.289 177.881 177.584 0.015 0.000 1.070 46 A CA -0.331 51.721 52.037 0.026 0.000 0.768 46 A CB 0.195 19.204 19.000 0.015 0.000 1.011 46 A HN 0.819 nan 8.150 nan 0.000 0.502 47 C N 2.354 121.660 119.300 0.011 0.000 2.638 47 C HA 0.248 4.700 4.460 -0.014 0.000 0.410 47 C C 0.736 175.725 174.990 -0.002 0.000 1.404 47 C CA -0.128 58.893 59.018 0.005 0.000 1.651 47 C CB -1.594 26.148 27.740 0.004 0.000 2.495 47 C HN 0.832 nan 8.230 nan 0.000 0.606 48 E N 5.141 125.339 120.200 -0.004 0.000 2.044 48 E HA 0.331 4.673 4.350 -0.014 0.000 0.282 48 E C -0.875 175.719 176.600 -0.010 0.000 1.031 48 E CA -0.617 55.777 56.400 -0.010 0.000 0.824 48 E CB 0.661 30.355 29.700 -0.011 0.000 1.076 48 E HN 0.768 nan 8.360 nan 0.000 0.395 49 L N 5.952 127.167 121.223 -0.013 0.000 2.278 49 L HA 0.316 4.648 4.340 -0.014 0.000 0.287 49 L C -0.536 176.326 176.870 -0.014 0.000 1.072 49 L CA 0.098 54.932 54.840 -0.010 0.000 0.819 49 L CB 0.425 42.478 42.059 -0.010 0.000 1.176 49 L HN 0.516 nan 8.230 nan 0.000 0.435 50 R N 3.201 123.696 120.500 -0.008 0.000 2.832 50 R HA 0.328 4.659 4.340 -0.014 0.000 0.271 50 R C -0.141 176.161 176.300 0.003 0.000 0.996 50 R CA -0.880 55.216 56.100 -0.007 0.000 0.977 50 R CB 1.342 31.639 30.300 -0.005 0.000 1.168 50 R HN 0.550 nan 8.270 nan 0.000 0.482 51 D N 0.329 120.736 120.400 0.010 0.000 2.162 51 D HA 0.022 4.654 4.640 -0.014 0.000 0.203 51 D C 1.122 177.435 176.300 0.022 0.000 0.967 51 D CA 1.398 55.409 54.000 0.018 0.000 0.840 51 D CB 0.043 40.861 40.800 0.030 0.000 0.972 51 D HN 0.932 nan 8.370 nan 0.000 0.482 52 G N 1.507 110.322 108.800 0.026 0.000 2.160 52 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.251 52 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.251 52 G C -0.143 174.774 174.900 0.028 0.000 1.008 52 G CA 0.323 45.438 45.100 0.026 0.000 0.724 52 G HN 0.353 nan 8.290 nan 0.000 0.514 53 D N 0.132 120.554 120.400 0.037 0.000 2.380 53 D HA 0.427 5.059 4.640 -0.014 0.000 0.230 53 D C 1.604 177.926 176.300 0.036 0.000 1.154 53 D CA -0.708 53.312 54.000 0.033 0.000 0.859 53 D CB 0.627 41.449 40.800 0.036 0.000 1.045 53 D HN -0.038 nan 8.370 nan 0.000 0.495 54 K N 2.805 123.220 120.400 0.025 0.000 2.211 54 K HA -0.111 4.201 4.320 -0.014 0.000 0.204 54 K C 1.261 177.867 176.600 0.010 0.000 1.047 54 K CA 0.849 57.148 56.287 0.020 0.000 0.935 54 K CB 0.062 32.571 32.500 0.014 0.000 0.728 54 K HN 0.517 nan 8.250 nan 0.000 0.452 55 K N 0.468 120.871 120.400 0.005 0.000 2.486 55 K HA 0.007 4.319 4.320 -0.014 0.000 0.194 55 K C 0.233 176.814 176.600 -0.032 0.000 1.033 55 K CA 0.381 56.661 56.287 -0.013 0.000 1.004 55 K CB 0.242 32.736 32.500 -0.010 0.000 0.798 55 K HN 0.025 nan 8.250 nan 0.000 0.495 56 R N 0.219 120.716 120.500 -0.005 0.000 2.476 56 R HA 0.159 4.490 4.340 -0.014 0.000 0.305 56 R C -0.972 175.381 176.300 0.089 0.000 0.965 56 R CA -0.781 55.305 56.100 -0.022 0.000 0.867 56 R CB 0.890 31.232 30.300 0.070 0.000 1.176 56 R HN 0.041 nan 8.270 nan 0.000 0.447 57 Y N 0.794 121.093 120.300 -0.002 0.000 3.721 57 Y HA -0.283 4.259 4.550 -0.013 0.000 0.218 57 Y C 0.349 176.246 175.900 -0.005 0.000 1.188 57 Y CA 0.644 58.742 58.100 -0.004 0.000 1.607 57 Y CB -1.935 36.523 38.460 -0.004 0.000 1.496 57 Y HN 0.563 nan 8.280 nan 0.000 0.626 58 V N -1.501 118.469 119.914 0.093 0.000 5.562 58 V HA -0.299 3.813 4.120 -0.014 0.000 0.232 58 V C 1.586 177.720 176.094 0.066 0.000 0.694 58 V CA 2.019 64.354 62.300 0.058 0.000 0.574 58 V CB -1.681 30.165 31.823 0.038 0.000 0.230 58 V HN 1.741 nan 8.190 nan 0.000 0.568 59 G N 0.842 109.687 108.800 0.075 0.000 2.168 59 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.263 59 G HA3 -0.350 3.602 3.960 -0.014 0.000 0.263 59 G C 0.495 175.433 174.900 0.062 0.000 0.977 59 G CA 0.657 45.795 45.100 0.063 0.000 0.659 59 G HN 0.720 nan 8.290 nan 0.000 0.533 60 K N 0.654 121.105 120.400 0.084 0.000 2.410 60 K HA 0.328 4.639 4.320 -0.014 0.000 0.200 60 K C 1.618 178.204 176.600 -0.023 0.000 1.023 60 K CA 0.097 56.399 56.287 0.025 0.000 1.149 60 K CB 0.605 33.107 32.500 0.004 0.000 0.859 60 K HN 0.406 nan 8.250 nan 0.000 0.514 61 G N 0.165 108.996 108.800 0.051 0.000 2.559 61 G HA2 -0.077 3.875 3.960 -0.014 0.000 0.235 61 G HA3 -0.077 3.875 3.960 -0.014 0.000 0.235 61 G C 0.257 175.140 174.900 -0.028 0.000 1.266 61 G CA -0.383 44.730 45.100 0.023 0.000 0.847 61 G HN 0.346 nan 8.290 nan 0.000 0.583 62 C N 2.461 121.729 119.300 -0.052 0.000 2.742 62 C HA 0.257 4.709 4.460 -0.014 0.000 0.283 62 C C 2.356 177.330 174.990 -0.028 0.000 1.451 62 C CA -0.436 58.555 59.018 -0.045 0.000 1.785 62 C CB -1.643 26.056 27.740 -0.069 0.000 2.664 62 C HN 0.702 nan 8.230 nan 0.000 0.544 63 L N 0.550 121.770 121.223 -0.004 0.000 2.042 63 L HA -0.225 4.107 4.340 -0.014 0.000 0.210 63 L C 2.805 179.671 176.870 -0.007 0.000 1.076 63 L CA 1.625 56.465 54.840 0.001 0.000 0.749 63 L CB -0.509 41.563 42.059 0.021 0.000 0.893 63 L HN 0.363 nan 8.230 nan 0.000 0.432 64 Q N 0.293 120.091 119.800 -0.004 0.000 2.046 64 Q HA -0.145 4.187 4.340 -0.014 0.000 0.200 64 Q C 2.235 178.226 176.000 -0.014 0.000 0.975 64 Q CA 2.072 57.872 55.803 -0.005 0.000 0.836 64 Q CB -0.309 28.428 28.738 -0.001 0.000 0.896 64 Q HN 0.419 nan 8.270 nan 0.000 0.428 65 A N -0.556 122.252 122.820 -0.020 0.000 1.908 65 A HA -0.151 4.161 4.320 -0.014 0.000 0.218 65 A C 2.291 179.853 177.584 -0.037 0.000 1.181 65 A CA 1.752 53.773 52.037 -0.027 0.000 0.627 65 A CB -0.910 18.071 19.000 -0.032 0.000 0.818 65 A HN 0.277 nan 8.150 nan 0.000 0.445 66 V N 0.152 120.039 119.914 -0.044 0.000 2.343 66 V HA -0.270 3.842 4.120 -0.014 0.000 0.247 66 V C 2.542 178.603 176.094 -0.056 0.000 1.051 66 V CA 2.401 64.661 62.300 -0.066 0.000 1.036 66 V CB -0.639 31.139 31.823 -0.076 0.000 0.654 66 V HN 0.712 nan 8.190 nan 0.000 0.451 67 K N 0.223 120.604 120.400 -0.032 0.000 2.097 67 K HA -0.215 4.097 4.320 -0.014 0.000 0.206 67 K C 2.005 178.597 176.600 -0.014 0.000 1.049 67 K CA 1.746 58.023 56.287 -0.017 0.000 0.933 67 K CB -0.168 32.329 32.500 -0.006 0.000 0.717 67 K HN 0.447 nan 8.250 nan 0.000 0.442 68 N N 0.550 119.241 118.700 -0.016 0.000 2.104 68 N HA -0.155 4.577 4.740 -0.014 0.000 0.190 68 N C 1.808 177.309 175.510 -0.015 0.000 1.024 68 N CA 1.301 54.343 53.050 -0.013 0.000 0.853 68 N CB -0.460 38.019 38.487 -0.013 0.000 1.008 68 N HN 0.017 nan 8.380 nan 0.000 0.424 69 V N 1.720 121.618 119.914 -0.026 0.000 2.261 69 V HA -0.227 3.885 4.120 -0.014 0.000 0.246 69 V C 1.706 177.790 176.094 -0.017 0.000 1.047 69 V CA 1.722 64.005 62.300 -0.028 0.000 1.015 69 V CB -0.702 31.090 31.823 -0.052 0.000 0.642 69 V HN 0.378 nan 8.190 nan 0.000 0.446 70 N N -0.578 118.108 118.700 -0.024 0.000 2.244 70 N HA -0.132 4.600 4.740 -0.014 0.000 0.183 70 N C 1.649 177.172 175.510 0.022 0.000 1.016 70 N CA 1.235 54.289 53.050 0.007 0.000 0.866 70 N CB 0.026 38.518 38.487 0.008 0.000 0.980 70 N HN 0.597 nan 8.380 nan 0.000 0.430 71 E N -0.615 119.592 120.200 0.011 0.000 2.447 71 E HA 0.090 4.432 4.350 -0.014 0.000 0.204 71 E C 0.961 177.567 176.600 0.010 0.000 0.977 71 E CA 0.149 56.557 56.400 0.013 0.000 0.950 71 E CB 0.914 30.620 29.700 0.011 0.000 0.975 71 E HN 0.116 nan 8.360 nan 0.000 0.496 72 V N 0.143 120.060 119.914 0.006 0.000 3.054 72 V HA 0.035 4.147 4.120 -0.014 0.000 0.227 72 V C 1.868 177.965 176.094 0.004 0.000 1.252 72 V CA 0.197 62.499 62.300 0.004 0.000 1.279 72 V CB 0.074 31.898 31.823 0.001 0.000 1.118 72 V HN 0.073 nan 8.190 nan 0.000 0.504 73 I N 1.330 121.902 120.570 0.002 0.000 2.277 73 I HA -0.021 4.141 4.170 -0.014 0.000 0.243 73 I C 2.594 178.715 176.117 0.007 0.000 1.094 73 I CA 1.769 63.070 61.300 0.002 0.000 1.393 73 I CB -0.748 37.250 38.000 -0.003 0.000 1.078 73 I HN 0.411 nan 8.210 nan 0.000 0.417 74 G N 1.722 110.529 108.800 0.012 0.000 2.459 74 G HA2 -0.173 3.778 3.960 -0.014 0.000 0.217 74 G HA3 -0.173 3.778 3.960 -0.014 0.000 0.217 74 G C -0.601 174.313 174.900 0.022 0.000 1.183 74 G CA 0.811 45.925 45.100 0.022 0.000 0.776 74 G HN 0.286 nan 8.290 nan 0.000 0.552 75 P HA -0.046 nan 4.420 nan 0.000 0.218 75 P C 2.121 179.429 177.300 0.013 0.000 1.148 75 P CA 1.841 64.951 63.100 0.018 0.000 0.822 75 P CB -0.122 31.588 31.700 0.016 0.000 0.784 76 A N -0.916 121.911 122.820 0.010 0.000 1.972 76 A HA -0.133 4.178 4.320 -0.014 0.000 0.219 76 A C 2.086 179.675 177.584 0.007 0.000 1.169 76 A CA 1.331 53.372 52.037 0.007 0.000 0.635 76 A CB -1.474 17.529 19.000 0.005 0.000 0.810 76 A HN 0.158 nan 8.150 nan 0.000 0.446 77 L N 0.053 121.282 121.223 0.009 0.000 2.375 77 L HA 0.076 4.408 4.340 -0.014 0.000 0.215 77 L C 0.033 176.909 176.870 0.010 0.000 1.108 77 L CA -0.348 54.497 54.840 0.009 0.000 0.830 77 L CB -0.253 41.813 42.059 0.012 0.000 0.959 77 L HN 0.209 nan 8.230 nan 0.000 0.457 78 I N 1.370 121.948 120.570 0.013 0.000 2.668 78 I HA 0.016 4.178 4.170 -0.014 0.000 0.285 78 I C 1.488 177.611 176.117 0.009 0.000 1.168 78 I CA 1.074 62.383 61.300 0.015 0.000 1.424 78 I CB -0.404 37.606 38.000 0.017 0.000 1.377 78 I HN 0.396 nan 8.210 nan 0.000 0.560 79 G N 5.637 114.441 108.800 0.007 0.000 2.176 79 G HA2 -0.215 3.737 3.960 -0.014 0.000 0.253 79 G HA3 -0.215 3.737 3.960 -0.014 0.000 0.253 79 G C 0.516 175.413 174.900 -0.006 0.000 0.979 79 G CA -0.390 44.711 45.100 0.002 0.000 0.641 79 G HN 0.485 nan 8.290 nan 0.000 0.530 80 R N 0.662 121.158 120.500 -0.007 0.000 2.500 80 R HA 0.406 4.737 4.340 -0.014 0.000 0.275 80 R C -0.426 175.860 176.300 -0.023 0.000 1.051 80 R CA -0.941 55.152 56.100 -0.012 0.000 1.088 80 R CB 0.587 30.883 30.300 -0.007 0.000 1.063 80 R HN 0.229 nan 8.270 nan 0.000 0.511 81 D N 2.729 123.113 120.400 -0.026 0.000 2.348 81 D HA -0.050 4.582 4.640 -0.014 0.000 0.259 81 D C 1.168 177.447 176.300 -0.036 0.000 1.296 81 D CA 0.059 54.036 54.000 -0.038 0.000 0.931 81 D CB 0.720 41.502 40.800 -0.031 0.000 1.067 81 D HN 0.434 nan 8.370 nan 0.000 0.503 82 E N 4.240 124.406 120.200 -0.057 0.000 2.267 82 E HA -0.197 4.145 4.350 -0.014 0.000 0.197 82 E C 1.662 178.229 176.600 -0.054 0.000 0.998 82 E CA 0.626 56.986 56.400 -0.067 0.000 0.830 82 E CB -0.298 29.332 29.700 -0.117 0.000 0.751 82 E HN 0.586 nan 8.360 nan 0.000 0.491 83 L N 0.331 121.527 121.223 -0.045 0.000 2.265 83 L HA -0.071 4.261 4.340 -0.014 0.000 0.215 83 L C 1.112 178.031 176.870 0.081 0.000 1.117 83 L CA 0.805 55.663 54.840 0.030 0.000 0.782 83 L CB -0.217 41.854 42.059 0.019 0.000 0.914 83 L HN -0.110 nan 8.230 nan 0.000 0.441 84 K N 0.872 121.292 120.400 0.034 0.000 2.502 84 K HA 0.040 4.352 4.320 -0.014 0.000 0.244 84 K C 0.891 177.511 176.600 0.032 0.000 1.249 84 K CA 0.041 56.344 56.287 0.027 0.000 1.193 84 K CB 0.792 33.297 32.500 0.008 0.000 1.674 84 K HN 0.077 nan 8.250 nan 0.000 0.302 85 Q N 1.621 121.456 119.800 0.058 0.000 2.030 85 Q HA -0.220 4.112 4.340 -0.014 0.000 0.204 85 Q C 1.793 177.808 176.000 0.024 0.000 0.986 85 Q CA 2.061 57.898 55.803 0.056 0.000 0.843 85 Q CB 0.069 28.854 28.738 0.078 0.000 0.904 85 Q HN 0.601 nan 8.270 nan 0.000 0.420 86 E N -0.268 119.938 120.200 0.010 0.000 2.051 86 E HA -0.269 4.073 4.350 -0.014 0.000 0.192 86 E C 1.931 178.530 176.600 -0.002 0.000 0.991 86 E CA 1.358 57.756 56.400 -0.002 0.000 0.799 86 E CB -0.208 29.485 29.700 -0.011 0.000 0.748 86 E HN 0.545 nan 8.360 nan 0.000 0.449 87 E N 0.178 120.378 120.200 0.000 0.000 2.058 87 E HA -0.217 4.125 4.350 -0.014 0.000 0.194 87 E C 2.206 178.806 176.600 -0.000 0.000 0.997 87 E CA 1.314 57.713 56.400 -0.001 0.000 0.801 87 E CB -0.067 29.633 29.700 -0.001 0.000 0.746 87 E HN 0.345 nan 8.360 nan 0.000 0.450 88 L N 0.677 121.902 121.223 0.003 0.000 2.072 88 L HA -0.137 4.195 4.340 -0.014 0.000 0.205 88 L C 2.239 179.109 176.870 0.001 0.000 1.079 88 L CA 0.809 55.650 54.840 0.002 0.000 0.752 88 L CB -0.348 41.714 42.059 0.004 0.000 0.906 88 L HN 0.125 nan 8.230 nan 0.000 0.436 89 D N -0.210 120.191 120.400 0.002 0.000 2.104 89 D HA -0.168 4.464 4.640 -0.014 0.000 0.194 89 D C 2.146 178.443 176.300 -0.005 0.000 0.994 89 D CA 1.775 55.774 54.000 -0.002 0.000 0.830 89 D CB -0.203 40.596 40.800 -0.002 0.000 0.959 89 D HN 0.219 nan 8.370 nan 0.000 0.452 90 T N 1.241 115.792 114.554 -0.005 0.000 2.746 90 T HA -0.145 4.197 4.350 -0.014 0.000 0.267 90 T C 1.932 176.629 174.700 -0.006 0.000 1.039 90 T CA 0.577 62.673 62.100 -0.007 0.000 1.142 90 T CB -0.341 68.522 68.868 -0.008 0.000 0.866 90 T HN 0.048 nan 8.240 nan 0.000 0.444 91 L N 0.881 122.102 121.223 -0.004 0.000 2.042 91 L HA -0.021 4.310 4.340 -0.014 0.000 0.210 91 L C 2.271 179.139 176.870 -0.004 0.000 1.076 91 L CA 1.817 56.655 54.840 -0.003 0.000 0.749 91 L CB -0.601 41.457 42.059 -0.002 0.000 0.893 91 L HN 0.260 nan 8.230 nan 0.000 0.432 92 M N -1.457 118.141 119.600 -0.004 0.000 2.175 92 M HA -0.190 4.282 4.480 -0.014 0.000 0.264 92 M C 2.188 178.484 176.300 -0.006 0.000 1.063 92 M CA 1.546 56.843 55.300 -0.005 0.000 1.119 92 M CB -0.403 32.193 32.600 -0.007 0.000 1.377 92 M HN 0.297 nan 8.290 nan 0.000 0.415 93 L N -0.442 120.777 121.223 -0.006 0.000 2.012 93 L HA -0.240 4.092 4.340 -0.014 0.000 0.210 93 L C 2.732 179.600 176.870 -0.005 0.000 1.073 93 L CA 1.209 56.045 54.840 -0.006 0.000 0.748 93 L CB -0.845 41.210 42.059 -0.007 0.000 0.891 93 L HN 0.293 nan 8.230 nan 0.000 0.431 94 R N 0.073 120.570 120.500 -0.004 0.000 2.115 94 R HA -0.021 4.311 4.340 -0.014 0.000 0.226 94 R C 2.224 178.522 176.300 -0.003 0.000 1.100 94 R CA 0.918 57.016 56.100 -0.004 0.000 0.980 94 R CB -0.759 29.539 30.300 -0.004 0.000 0.875 94 R HN 0.388 nan 8.270 nan 0.000 0.445 95 L N 0.980 122.202 121.223 -0.003 0.000 2.046 95 L HA -0.212 4.119 4.340 -0.014 0.000 0.208 95 L C 2.403 179.272 176.870 -0.002 0.000 1.077 95 L CA 1.639 56.477 54.840 -0.002 0.000 0.747 95 L CB -0.426 41.632 42.059 -0.002 0.000 0.896 95 L HN 0.259 nan 8.230 nan 0.000 0.432 96 D N -0.429 119.969 120.400 -0.002 0.000 2.084 96 D HA -0.163 4.469 4.640 -0.014 0.000 0.196 96 D C 1.588 177.887 176.300 -0.000 0.000 0.985 96 D CA 1.578 55.577 54.000 -0.002 0.000 0.826 96 D CB 0.242 41.041 40.800 -0.003 0.000 0.978 96 D HN 0.393 nan 8.370 nan 0.000 0.456 97 G N 0.403 109.203 108.800 -0.001 0.000 2.179 97 G HA2 -0.243 3.708 3.960 -0.014 0.000 0.260 97 G HA3 -0.243 3.708 3.960 -0.014 0.000 0.260 97 G C 0.510 175.411 174.900 0.001 0.000 0.977 97 G CA 1.141 46.241 45.100 -0.000 0.000 0.641 97 G HN 0.757 nan 8.290 nan 0.000 0.533 98 T N -3.065 111.491 114.554 0.002 0.000 2.908 98 T HA 0.722 5.064 4.350 -0.014 0.000 0.290 98 T C -1.310 173.394 174.700 0.007 0.000 1.034 98 T CA -1.014 61.089 62.100 0.005 0.000 1.010 98 T CB 2.928 71.800 68.868 0.007 0.000 1.068 98 T HN -0.118 nan 8.240 nan 0.000 0.481 99 P HA 0.002 nan 4.420 nan 0.000 0.221 99 P C 0.968 178.278 177.300 0.018 0.000 1.150 99 P CA 0.767 63.875 63.100 0.012 0.000 0.800 99 P CB 0.032 31.742 31.700 0.017 0.000 0.787 100 N N -0.717 117.996 118.700 0.021 0.000 2.235 100 N HA 0.021 4.753 4.740 -0.014 0.000 0.209 100 N C -0.068 175.451 175.510 0.015 0.000 1.122 100 N CA -0.103 52.962 53.050 0.025 0.000 0.845 100 N CB -0.360 38.146 38.487 0.032 0.000 1.004 100 N HN -0.031 nan 8.380 nan 0.000 0.499 101 K N -0.638 119.768 120.400 0.009 0.000 3.071 101 K HA -0.147 4.165 4.320 -0.014 0.000 0.265 101 K C 0.855 177.457 176.600 0.003 0.000 1.060 101 K CA 0.582 56.871 56.287 0.003 0.000 0.767 101 K CB -1.790 30.710 32.500 -0.001 0.000 1.241 101 K HN 0.487 nan 8.250 nan 0.000 0.486 102 G N 0.513 109.316 108.800 0.005 0.000 2.712 102 G HA2 -0.159 3.793 3.960 -0.014 0.000 0.212 102 G HA3 -0.159 3.792 3.960 -0.014 0.000 0.212 102 G C 1.193 176.094 174.900 0.003 0.000 1.142 102 G CA 0.664 45.767 45.100 0.005 0.000 0.789 102 G HN 0.341 nan 8.290 nan 0.000 0.535 103 K N -0.086 120.315 120.400 0.002 0.000 2.029 103 K HA 0.221 4.533 4.320 -0.014 0.000 0.205 103 K C 2.134 178.733 176.600 -0.002 0.000 1.042 103 K CA 0.361 56.648 56.287 0.001 0.000 0.949 103 K CB -0.172 32.329 32.500 0.001 0.000 0.740 103 K HN 0.249 nan 8.250 nan 0.000 0.442 104 L N -0.059 121.162 121.223 -0.003 0.000 2.307 104 L HA 0.207 4.539 4.340 -0.014 0.000 0.211 104 L C 0.509 177.373 176.870 -0.010 0.000 1.099 104 L CA 0.300 55.136 54.840 -0.006 0.000 0.816 104 L CB 0.093 42.148 42.059 -0.007 0.000 0.952 104 L HN 0.543 nan 8.230 nan 0.000 0.455 105 G N -0.724 108.071 108.800 -0.008 0.000 3.055 105 G HA2 -0.037 3.915 3.960 -0.014 0.000 0.686 105 G HA3 -0.037 3.915 3.960 -0.014 0.000 0.686 105 G C 0.476 175.367 174.900 -0.014 0.000 1.087 105 G CA -0.357 44.737 45.100 -0.011 0.000 0.779 105 G HN 0.148 nan 8.290 nan 0.000 0.599 106 A N 1.843 124.656 122.820 -0.013 0.000 1.972 106 A HA -0.069 4.242 4.320 -0.014 0.000 0.219 106 A C 2.146 179.714 177.584 -0.026 0.000 1.169 106 A CA 2.152 54.179 52.037 -0.017 0.000 0.635 106 A CB -0.547 18.446 19.000 -0.011 0.000 0.810 106 A HN 1.630 nan 8.150 nan 0.000 0.446 107 N N -0.724 117.960 118.700 -0.026 0.000 2.494 107 N HA 0.198 4.930 4.740 -0.014 0.000 0.182 107 N C 1.495 176.982 175.510 -0.037 0.000 1.076 107 N CA 0.809 53.839 53.050 -0.034 0.000 0.908 107 N CB -0.060 38.407 38.487 -0.034 0.000 0.967 107 N HN 0.340 nan 8.380 nan 0.000 0.449 108 A N 1.302 124.103 122.820 -0.032 0.000 1.887 108 A HA 0.158 4.470 4.320 -0.014 0.000 0.212 108 A C 2.124 179.689 177.584 -0.032 0.000 1.198 108 A CA 0.333 52.351 52.037 -0.033 0.000 0.628 108 A CB -0.412 18.572 19.000 -0.026 0.000 0.847 108 A HN 0.242 nan 8.150 nan 0.000 0.449 109 I N -0.552 120.001 120.570 -0.028 0.000 2.202 109 I HA -0.205 3.956 4.170 -0.014 0.000 0.242 109 I C 2.427 178.520 176.117 -0.039 0.000 1.091 109 I CA 1.124 62.407 61.300 -0.027 0.000 1.368 109 I CB -0.239 37.748 38.000 -0.022 0.000 1.058 109 I HN 0.372 nan 8.210 nan 0.000 0.410 110 L N 1.261 122.455 121.223 -0.049 0.000 2.012 110 L HA -0.107 4.224 4.340 -0.014 0.000 0.210 110 L C 2.364 179.178 176.870 -0.093 0.000 1.073 110 L CA 2.265 57.059 54.840 -0.076 0.000 0.748 110 L CB -1.253 40.758 42.059 -0.081 0.000 0.891 110 L HN 0.208 nan 8.230 nan 0.000 0.431 111 G N -1.293 107.464 108.800 -0.072 0.000 2.442 111 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.219 111 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.219 111 G C 1.586 176.460 174.900 -0.043 0.000 1.141 111 G CA 1.097 46.159 45.100 -0.063 0.000 0.763 111 G HN 0.553 nan 8.290 nan 0.000 0.554 112 C N -0.026 119.254 119.300 -0.033 0.000 2.432 112 C HA 0.003 4.455 4.460 -0.014 0.000 0.277 112 C C 3.324 178.305 174.990 -0.016 0.000 1.249 112 C CA 1.245 60.255 59.018 -0.014 0.000 1.725 112 C CB -0.865 26.868 27.740 -0.011 0.000 2.028 112 C HN 0.477 nan 8.230 nan 0.000 0.477 113 S N 0.173 115.852 115.700 -0.035 0.000 2.359 113 S HA -0.183 4.279 4.470 -0.014 0.000 0.224 113 S C 1.864 176.442 174.600 -0.037 0.000 1.035 113 S CA 1.775 59.956 58.200 -0.032 0.000 1.018 113 S CB -0.288 62.882 63.200 -0.050 0.000 0.876 113 S HN 0.550 nan 8.310 nan 0.000 0.448 114 M N 0.858 120.386 119.600 -0.121 0.000 2.067 114 M HA -0.074 4.398 4.480 -0.014 0.000 0.260 114 M C 2.519 178.857 176.300 0.063 0.000 1.069 114 M CA 1.745 56.932 55.300 -0.187 0.000 1.117 114 M CB -0.595 31.756 32.600 -0.415 0.000 1.334 114 M HN 0.461 nan 8.290 nan 0.000 0.407 115 A N 0.433 123.281 122.820 0.046 0.000 1.933 115 A HA -0.124 4.188 4.320 -0.014 0.000 0.218 115 A C 2.098 179.716 177.584 0.057 0.000 1.175 115 A CA 1.415 53.514 52.037 0.103 0.000 0.628 115 A CB -0.982 18.079 19.000 0.102 0.000 0.814 115 A HN 0.457 nan 8.150 nan 0.000 0.444 116 I N 0.773 121.357 120.570 0.024 0.000 2.151 116 I HA -0.329 3.833 4.170 -0.014 0.000 0.243 116 I C 2.935 179.017 176.117 -0.058 0.000 1.080 116 I CA 1.892 63.180 61.300 -0.020 0.000 1.339 116 I CB -0.249 37.753 38.000 0.003 0.000 1.039 116 I HN 0.543 nan 8.210 nan 0.000 0.409 117 S N 0.423 116.148 115.700 0.042 0.000 2.402 117 S HA -0.157 4.305 4.470 -0.014 0.000 0.229 117 S C 1.923 176.469 174.600 -0.091 0.000 1.021 117 S CA 0.797 59.058 58.200 0.102 0.000 0.974 117 S CB -0.293 63.091 63.200 0.307 0.000 0.800 117 S HN 0.401 nan 8.310 nan 0.000 0.484 118 K N 1.525 121.888 120.400 -0.061 0.000 2.062 118 K HA 0.213 4.525 4.320 -0.014 0.000 0.205 118 K C 2.572 178.742 176.600 -0.717 0.000 1.051 118 K CA 0.986 57.163 56.287 -0.183 0.000 0.941 118 K CB -0.505 32.049 32.500 0.091 0.000 0.719 118 K HN 0.461 nan 8.250 nan 0.000 0.440 119 A N 1.607 123.917 122.820 -0.849 0.000 1.940 119 A HA -0.150 4.162 4.320 -0.014 0.000 0.219 119 A C 2.357 179.458 177.584 -0.805 0.000 1.176 119 A CA 1.943 53.224 52.037 -1.261 0.000 0.631 119 A CB -0.688 17.975 19.000 -0.562 0.000 0.814 119 A HN 0.334 nan 8.150 nan 0.000 0.446 120 A N -0.170 122.268 122.820 -0.636 0.000 1.873 120 A HA 0.206 4.518 4.320 -0.014 0.000 0.215 120 A C 2.526 179.518 177.584 -0.987 0.000 1.186 120 A CA 1.962 53.567 52.037 -0.721 0.000 0.616 120 A CB -1.095 17.480 19.000 -0.708 0.000 0.823 120 A HN 1.095 nan 8.150 nan 0.000 0.442 121 A N 0.013 122.174 122.820 -1.097 0.000 1.917 121 A HA 0.042 4.354 4.320 -0.014 0.000 0.219 121 A C 2.494 179.829 177.584 -0.415 0.000 1.182 121 A CA 2.449 54.066 52.037 -0.700 0.000 0.633 121 A CB -1.031 17.759 19.000 -0.349 0.000 0.819 121 A HN 1.105 nan 8.150 nan 0.000 0.448 122 A N -0.459 122.095 122.820 -0.443 0.000 1.930 122 A HA 0.236 4.548 4.320 -0.014 0.000 0.217 122 A C 2.498 179.966 177.584 -0.193 0.000 1.175 122 A CA 1.874 53.763 52.037 -0.246 0.000 0.627 122 A CB -0.972 17.889 19.000 -0.231 0.000 0.815 122 A HN 1.094 nan 8.150 nan 0.000 0.443 123 A N -0.147 122.507 122.820 -0.277 0.000 1.908 123 A HA -0.162 4.150 4.320 -0.014 0.000 0.218 123 A C 2.018 179.516 177.584 -0.142 0.000 1.181 123 A CA 1.746 53.671 52.037 -0.187 0.000 0.627 123 A CB -0.334 18.537 19.000 -0.214 0.000 0.818 123 A HN 0.347 nan 8.150 nan 0.000 0.445 124 K N -1.260 119.034 120.400 -0.178 0.000 2.432 124 K HA 0.040 4.352 4.320 -0.014 0.000 0.196 124 K C 1.131 177.690 176.600 -0.068 0.000 1.038 124 K CA 0.747 56.978 56.287 -0.092 0.000 0.986 124 K CB -0.468 32.007 32.500 -0.041 0.000 0.782 124 K HN 0.813 nan 8.250 nan 0.000 0.485 125 G N 2.011 110.760 108.800 -0.085 0.000 2.246 125 G HA2 -0.241 3.711 3.960 -0.014 0.000 0.273 125 G HA3 -0.241 3.711 3.960 -0.014 0.000 0.273 125 G C 0.123 174.988 174.900 -0.059 0.000 1.055 125 G CA 0.563 45.630 45.100 -0.055 0.000 0.851 125 G HN 0.252 nan 8.290 nan 0.000 0.500 126 V N -3.599 116.264 119.914 -0.085 0.000 3.001 126 V HA 0.968 5.080 4.120 -0.014 0.000 0.314 126 V C -2.098 173.899 176.094 -0.162 0.000 1.099 126 V CA -2.641 59.593 62.300 -0.110 0.000 0.989 126 V CB 2.187 33.957 31.823 -0.089 0.000 1.040 126 V HN 0.093 nan 8.190 nan 0.000 0.434 127 P HA 0.183 nan 4.420 nan 0.000 0.272 127 P C 0.806 177.904 177.300 -0.337 0.000 1.223 127 P CA -0.322 62.589 63.100 -0.314 0.000 0.784 127 P CB 0.870 32.272 31.700 -0.496 0.000 0.923 128 L N 3.177 124.291 121.223 -0.182 0.000 2.010 128 L HA -0.274 4.058 4.340 -0.014 0.000 0.219 128 L C 2.534 179.336 176.870 -0.115 0.000 1.077 128 L CA 2.189 56.963 54.840 -0.110 0.000 0.773 128 L CB -1.955 40.041 42.059 -0.106 0.000 0.892 128 L HN 0.528 nan 8.230 nan 0.000 0.436 129 Y N -1.495 118.761 120.300 -0.074 0.000 2.207 129 Y HA -0.176 4.365 4.550 -0.014 0.000 0.287 129 Y C 2.434 178.307 175.900 -0.045 0.000 1.156 129 Y CA 1.278 59.329 58.100 -0.081 0.000 1.182 129 Y CB -1.031 37.376 38.460 -0.088 0.000 0.979 129 Y HN 0.044 nan 8.280 nan 0.000 0.521 130 R N -0.132 120.057 120.500 -0.519 0.000 2.075 130 R HA -0.180 4.152 4.340 -0.014 0.000 0.232 130 R C 2.215 178.451 176.300 -0.107 0.000 1.126 130 R CA 1.792 57.736 56.100 -0.260 0.000 0.963 130 R CB -1.293 28.804 30.300 -0.338 0.000 0.858 130 R HN 0.599 nan 8.270 nan 0.000 0.435 131 Y N 1.447 121.628 120.300 -0.199 0.000 2.200 131 Y HA -0.128 4.415 4.550 -0.013 0.000 0.290 131 Y C 2.219 178.068 175.900 -0.086 0.000 1.137 131 Y CA 1.386 59.408 58.100 -0.131 0.000 1.163 131 Y CB -0.218 38.158 38.460 -0.139 0.000 0.988 131 Y HN -0.082 nan 8.280 nan 0.000 0.518 132 L N -0.286 120.865 121.223 -0.121 0.000 2.131 132 L HA -0.206 4.126 4.340 -0.014 0.000 0.210 132 L C 2.776 179.560 176.870 -0.143 0.000 1.092 132 L CA 0.987 55.741 54.840 -0.144 0.000 0.759 132 L CB -0.961 41.069 42.059 -0.047 0.000 0.903 132 L HN 0.344 nan 8.230 nan 0.000 0.435 133 A N 0.356 123.118 122.820 -0.096 0.000 1.902 133 A HA -0.225 4.087 4.320 -0.014 0.000 0.217 133 A C 2.574 180.090 177.584 -0.114 0.000 1.181 133 A CA 1.981 53.977 52.037 -0.069 0.000 0.623 133 A CB -0.671 18.322 19.000 -0.012 0.000 0.818 133 A HN 0.516 nan 8.150 nan 0.000 0.443 134 S N 0.220 115.817 115.700 -0.172 0.000 2.368 134 S HA -0.130 4.332 4.470 -0.014 0.000 0.225 134 S C 1.926 176.392 174.600 -0.224 0.000 1.030 134 S CA 1.501 59.586 58.200 -0.191 0.000 0.999 134 S CB -0.824 62.242 63.200 -0.223 0.000 0.844 134 S HN 0.456 nan 8.310 nan 0.000 0.459 135 L N 1.127 122.155 121.223 -0.326 0.000 2.079 135 L HA -0.030 4.302 4.340 -0.014 0.000 0.210 135 L C 3.011 179.794 176.870 -0.145 0.000 1.081 135 L CA 1.331 56.017 54.840 -0.257 0.000 0.752 135 L CB -0.697 41.188 42.059 -0.288 0.000 0.896 135 L HN 0.544 nan 8.230 nan 0.000 0.433 136 A N -0.689 122.058 122.820 -0.121 0.000 2.218 136 A HA 0.291 4.603 4.320 -0.014 0.000 0.209 136 A C 1.726 179.268 177.584 -0.070 0.000 1.168 136 A CA 0.649 52.639 52.037 -0.079 0.000 0.804 136 A CB -0.268 18.696 19.000 -0.060 0.000 0.834 136 A HN 0.489 nan 8.150 nan 0.000 0.482 137 G N -0.260 108.493 108.800 -0.078 0.000 2.198 137 G HA2 -0.243 3.708 3.960 -0.014 0.000 0.260 137 G HA3 -0.243 3.708 3.960 -0.014 0.000 0.260 137 G C 0.293 175.163 174.900 -0.050 0.000 1.025 137 G CA 0.518 45.581 45.100 -0.062 0.000 0.769 137 G HN 0.584 nan 8.290 nan 0.000 0.507 138 T N 0.283 114.808 114.554 -0.048 0.000 2.834 138 T HA 0.289 4.631 4.350 -0.014 0.000 0.298 138 T C 1.653 176.336 174.700 -0.029 0.000 0.966 138 T CA 0.387 62.466 62.100 -0.035 0.000 1.141 138 T CB 1.303 70.154 68.868 -0.029 0.000 0.905 138 T HN 0.372 nan 8.240 nan 0.000 0.535 139 K N 1.832 122.216 120.400 -0.027 0.000 2.186 139 K HA 0.069 4.381 4.320 -0.014 0.000 0.202 139 K C 0.824 177.414 176.600 -0.016 0.000 1.052 139 K CA 0.731 57.005 56.287 -0.022 0.000 0.965 139 K CB 0.409 32.894 32.500 -0.025 0.000 0.746 139 K HN 0.593 nan 8.250 nan 0.000 0.457 140 E N 1.058 121.248 120.200 -0.018 0.000 2.265 140 E HA 0.219 4.561 4.350 -0.014 0.000 0.262 140 E C -1.104 175.488 176.600 -0.013 0.000 0.889 140 E CA -0.345 56.048 56.400 -0.013 0.000 0.789 140 E CB 1.087 30.774 29.700 -0.022 0.000 1.221 140 E HN -0.013 nan 8.360 nan 0.000 0.414 141 L N 4.113 125.337 121.223 0.002 0.000 2.467 141 L HA 0.420 4.752 4.340 -0.014 0.000 0.270 141 L C 0.523 177.376 176.870 -0.027 0.000 1.205 141 L CA 0.094 54.931 54.840 -0.006 0.000 0.828 141 L CB 0.317 42.388 42.059 0.020 0.000 1.101 141 L HN 0.577 nan 8.230 nan 0.000 0.479 142 R N 1.822 122.291 120.500 -0.052 0.000 2.680 142 R HA 0.504 4.836 4.340 -0.014 0.000 0.269 142 R C -1.774 174.478 176.300 -0.079 0.000 1.026 142 R CA -1.041 55.026 56.100 -0.055 0.000 0.889 142 R CB 1.150 31.411 30.300 -0.064 0.000 1.241 142 R HN 0.294 nan 8.270 nan 0.000 0.463 143 L N 3.108 124.315 121.223 -0.027 0.000 2.367 143 L HA 0.422 4.754 4.340 -0.014 0.000 0.275 143 L C -1.918 174.936 176.870 -0.027 0.000 1.129 143 L CA -1.624 53.216 54.840 -0.001 0.000 0.839 143 L CB 0.831 43.014 42.059 0.206 0.000 1.133 143 L HN 0.634 nan 8.230 nan 0.000 0.453 144 P HA 0.086 nan 4.420 nan 0.000 0.279 144 P C -0.379 176.919 177.300 -0.003 0.000 1.252 144 P CA -0.493 62.552 63.100 -0.092 0.000 0.811 144 P CB 1.697 33.353 31.700 -0.073 0.000 1.035 145 V N 3.920 123.727 119.914 -0.179 0.000 2.521 145 V HA 0.166 4.278 4.120 -0.014 0.000 0.286 145 V C -2.018 174.103 176.094 0.044 0.000 1.034 145 V CA -1.900 60.414 62.300 0.023 0.000 1.045 145 V CB 0.301 32.163 31.823 0.066 0.000 0.974 145 V HN 0.527 nan 8.190 nan 0.000 0.480 146 P HA 0.251 nan 4.420 nan 0.000 0.281 146 P C -1.020 175.927 177.300 -0.588 0.000 1.252 146 P CA -0.321 62.558 63.100 -0.367 0.000 0.778 146 P CB 0.736 32.080 31.700 -0.594 0.000 0.895 147 C N 4.744 123.772 119.300 -0.452 0.000 2.271 147 C HA 0.473 4.925 4.460 -0.014 0.000 0.323 147 C C 0.002 174.849 174.990 -0.239 0.000 1.245 147 C CA -0.472 58.396 59.018 -0.249 0.000 1.548 147 C CB -1.384 26.312 27.740 -0.073 0.000 2.214 147 C HN 0.432 nan 8.230 nan 0.000 0.477 148 F N 2.854 122.841 119.950 0.062 0.000 2.391 148 F HA 0.287 4.806 4.527 -0.013 0.000 0.359 148 F C 0.714 176.547 175.800 0.055 0.000 1.122 148 F CA -0.410 57.614 58.000 0.040 0.000 1.120 148 F CB 0.452 39.485 39.000 0.056 0.000 1.142 148 F HN 0.538 nan 8.300 nan 0.000 0.483 149 N N 3.190 122.024 118.700 0.224 0.000 2.421 149 N HA 0.109 4.841 4.740 -0.014 0.000 0.260 149 N C 0.499 176.115 175.510 0.176 0.000 1.173 149 N CA -0.102 53.059 53.050 0.183 0.000 0.960 149 N CB 0.777 39.365 38.487 0.168 0.000 1.273 149 N HN 0.478 nan 8.380 nan 0.000 0.497 150 V N 1.396 121.428 119.914 0.196 0.000 3.621 150 V HA 0.447 4.559 4.120 -0.014 0.000 0.263 150 V C 0.643 176.841 176.094 0.174 0.000 1.272 150 V CA 0.324 62.738 62.300 0.191 0.000 1.080 150 V CB -0.292 31.683 31.823 0.253 0.000 0.816 150 V HN 0.370 nan 8.190 nan 0.000 0.451 151 I N 2.228 122.906 120.570 0.181 0.000 2.389 151 I HA 0.405 4.567 4.170 -0.014 0.000 0.288 151 I C -0.514 175.722 176.117 0.198 0.000 0.999 151 I CA -0.210 61.175 61.300 0.143 0.000 1.129 151 I CB 1.498 39.490 38.000 -0.014 0.000 1.288 151 I HN 0.211 nan 8.210 nan 0.000 0.444 152 N N 4.277 123.061 118.700 0.140 0.000 2.438 152 N HA 0.673 5.405 4.740 -0.014 0.000 0.282 152 N C -0.129 175.468 175.510 0.145 0.000 1.037 152 N CA -0.388 52.748 53.050 0.143 0.000 0.942 152 N CB 2.150 40.693 38.487 0.093 0.000 1.136 152 N HN 0.759 nan 8.380 nan 0.000 0.481 153 G N -0.023 108.889 108.800 0.187 0.000 2.911 153 G HA2 0.753 4.705 3.960 -0.014 0.000 0.299 153 G HA3 0.753 4.705 3.960 -0.014 0.000 0.299 153 G C -0.279 174.736 174.900 0.190 0.000 1.283 153 G CA -0.133 45.079 45.100 0.186 0.000 0.805 153 G HN 0.816 nan 8.290 nan 0.000 0.548 154 G N -0.625 108.314 108.800 0.233 0.000 2.568 154 G HA2 -0.012 3.940 3.960 -0.014 0.000 0.222 154 G HA3 -0.012 3.940 3.960 -0.014 0.000 0.222 154 G C 0.194 175.246 174.900 0.254 0.000 1.321 154 G CA 0.253 45.536 45.100 0.304 0.000 0.893 154 G HN 1.145 nan 8.290 nan 0.000 0.569 155 K N 1.484 122.054 120.400 0.282 0.000 2.430 155 K HA 0.115 4.427 4.320 -0.014 0.000 0.280 155 K C 0.706 177.265 176.600 -0.068 0.000 1.063 155 K CA 0.513 56.842 56.287 0.071 0.000 1.071 155 K CB -0.499 32.048 32.500 0.079 0.000 0.899 155 K HN 0.816 nan 8.250 nan 0.000 0.473 156 H N 0.649 119.777 119.070 0.097 0.000 2.252 156 H HA -0.228 4.320 4.556 -0.014 0.000 0.314 156 H C -0.125 175.237 175.328 0.057 0.000 0.918 156 H CA 0.631 56.709 56.048 0.051 0.000 1.042 156 H CB -1.667 28.124 29.762 0.049 0.000 1.604 156 H HN 0.664 nan 8.280 nan 0.000 0.331 157 A N 1.255 124.142 122.820 0.112 0.000 2.407 157 A HA 0.472 4.784 4.320 -0.014 0.000 0.248 157 A C 1.396 179.005 177.584 0.041 0.000 1.082 157 A CA 0.137 52.221 52.037 0.078 0.000 0.785 157 A CB 0.541 19.584 19.000 0.071 0.000 1.020 157 A HN 0.677 nan 8.150 nan 0.000 0.489 158 G N 1.934 110.757 108.800 0.038 0.000 3.102 158 G HA2 0.422 4.374 3.960 -0.014 0.000 0.264 158 G HA3 0.422 4.374 3.960 -0.014 0.000 0.264 158 G C -0.091 174.799 174.900 -0.016 0.000 0.788 158 G CA 0.212 45.320 45.100 0.014 0.000 2.029 158 G HN 1.150 nan 8.290 nan 0.000 0.608 159 N N -1.899 116.776 118.700 -0.042 0.000 3.501 159 N HA 0.328 5.059 4.740 -0.014 0.000 0.235 159 N C 0.438 175.888 175.510 -0.100 0.000 1.442 159 N CA -0.176 52.833 53.050 -0.069 0.000 0.872 159 N CB 0.595 39.039 38.487 -0.072 0.000 1.414 159 N HN 0.050 nan 8.380 nan 0.000 0.485 160 A N -0.758 121.997 122.820 -0.108 0.000 2.167 160 A HA 0.209 4.521 4.320 -0.014 0.000 0.214 160 A C 0.572 178.087 177.584 -0.116 0.000 1.151 160 A CA 0.278 52.236 52.037 -0.132 0.000 0.735 160 A CB -0.494 18.440 19.000 -0.110 0.000 0.802 160 A HN 0.565 nan 8.150 nan 0.000 0.467 161 L N 1.464 122.650 121.223 -0.061 0.000 2.513 161 L HA 0.163 4.495 4.340 -0.014 0.000 0.272 161 L C -1.220 175.712 176.870 0.103 0.000 1.187 161 L CA -1.246 53.606 54.840 0.021 0.000 0.895 161 L CB 0.772 42.859 42.059 0.047 0.000 1.147 161 L HN 0.044 nan 8.230 nan 0.000 0.483 162 P HA -0.054 nan 4.420 nan 0.000 0.220 162 P C 0.337 177.978 177.300 0.568 0.000 1.154 162 P CA 0.748 64.067 63.100 0.364 0.000 0.830 162 P CB 0.200 32.005 31.700 0.176 0.000 0.803 163 F N 0.345 120.470 119.950 0.293 0.000 2.375 163 F HA 0.231 4.750 4.527 -0.013 0.000 0.333 163 F C 2.272 178.184 175.800 0.186 0.000 1.104 163 F CA -0.808 57.314 58.000 0.204 0.000 1.149 163 F CB 1.514 40.616 39.000 0.171 0.000 1.190 163 F HN -0.117 nan 8.300 nan 0.000 0.533 164 Q N 1.284 121.232 119.800 0.247 0.000 2.165 164 Q HA 0.017 4.349 4.340 -0.014 0.000 0.197 164 Q C -0.588 175.501 176.000 0.149 0.000 0.952 164 Q CA 0.999 56.911 55.803 0.180 0.000 0.848 164 Q CB 0.479 29.274 28.738 0.095 0.000 0.931 164 Q HN 0.656 nan 8.270 nan 0.000 0.470 165 E N -0.363 119.837 120.200 0.000 0.000 2.263 165 E HA 0.309 4.651 4.350 -0.014 0.000 0.268 165 E C -1.655 174.839 176.600 -0.176 0.000 0.884 165 E CA -0.373 56.042 56.400 0.026 0.000 0.766 165 E CB 1.641 31.353 29.700 0.021 0.000 1.196 165 E HN 0.046 nan 8.360 nan 0.000 0.416 166 F N 2.879 122.835 119.950 0.010 0.000 2.403 166 F HA 0.444 4.963 4.527 -0.013 0.000 0.355 166 F C 0.076 175.867 175.800 -0.015 0.000 1.119 166 F CA -0.594 57.374 58.000 -0.053 0.000 1.007 166 F CB 0.993 39.942 39.000 -0.085 0.000 1.194 166 F HN 0.185 nan 8.300 nan 0.000 0.443 167 M N 5.138 124.790 119.600 0.087 0.000 2.578 167 M HA 0.631 5.102 4.480 -0.014 0.000 0.321 167 M C -0.574 175.797 176.300 0.118 0.000 1.182 167 M CA -0.948 54.419 55.300 0.112 0.000 0.965 167 M CB 2.696 35.333 32.600 0.062 0.000 1.694 167 M HN 0.468 nan 8.290 nan 0.000 0.461 168 I N -0.324 120.380 120.570 0.223 0.000 2.530 168 I HA 0.963 5.125 4.170 -0.014 0.000 0.297 168 I C -0.974 175.417 176.117 0.456 0.000 1.011 168 I CA -0.804 60.684 61.300 0.313 0.000 1.107 168 I CB 1.933 40.085 38.000 0.254 0.000 1.285 168 I HN 0.711 nan 8.210 nan 0.000 0.436 169 A N 6.399 129.464 122.820 0.409 0.000 2.385 169 A HA 0.708 5.020 4.320 -0.014 0.000 0.290 169 A C -2.689 174.877 177.584 -0.030 0.000 1.094 169 A CA -1.484 50.673 52.037 0.200 0.000 0.729 169 A CB 1.209 20.226 19.000 0.029 0.000 1.194 169 A HN 0.626 nan 8.150 nan 0.000 0.442 170 P HA 0.094 nan 4.420 nan 0.000 0.230 170 P C 1.140 178.304 177.300 -0.227 0.000 1.791 170 P CA 0.081 62.644 63.100 -0.896 0.000 1.020 170 P CB -0.136 31.112 31.700 -0.753 0.000 1.977 171 V N -0.661 119.195 119.914 -0.096 0.000 2.759 171 V HA -0.115 3.997 4.120 -0.014 0.000 0.256 171 V C 1.473 177.660 176.094 0.154 0.000 1.080 171 V CA 1.354 63.733 62.300 0.132 0.000 1.101 171 V CB -1.097 30.835 31.823 0.183 0.000 0.698 171 V HN 0.078 nan 8.190 nan 0.000 0.477 172 K N 1.232 121.659 120.400 0.046 0.000 2.374 172 K HA 0.502 4.814 4.320 -0.014 0.000 0.196 172 K C 0.965 177.591 176.600 0.042 0.000 1.023 172 K CA 0.552 56.877 56.287 0.064 0.000 1.103 172 K CB 0.007 32.529 32.500 0.037 0.000 0.848 172 K HN 0.631 nan 8.250 nan 0.000 0.528 173 A N 1.423 124.249 122.820 0.011 0.000 2.507 173 A HA 0.124 4.436 4.320 -0.014 0.000 0.235 173 A C 1.180 178.746 177.584 -0.030 0.000 1.070 173 A CA 0.613 52.584 52.037 -0.110 0.000 0.768 173 A CB 0.118 18.934 19.000 -0.306 0.000 1.011 173 A HN 0.344 nan 8.150 nan 0.000 0.502 174 T N -2.058 112.390 114.554 -0.176 0.000 3.044 174 T HA 0.409 4.751 4.350 -0.014 0.000 0.260 174 T C 0.358 174.929 174.700 -0.215 0.000 1.019 174 T CA 0.511 62.582 62.100 -0.048 0.000 0.921 174 T CB -0.616 68.252 68.868 -0.000 0.000 1.053 174 T HN 1.483 nan 8.240 nan 0.000 0.533 175 S N -0.575 114.731 115.700 -0.656 0.000 2.579 175 S HA 0.604 5.066 4.470 -0.014 0.000 0.272 175 S C 0.098 174.023 174.600 -1.126 0.000 1.141 175 S CA -0.906 56.903 58.200 -0.651 0.000 0.843 175 S CB 1.018 64.072 63.200 -0.243 0.000 1.122 175 S HN -0.030 nan 8.310 nan 0.000 0.468 176 F N 2.158 121.715 119.950 -0.654 0.000 2.171 176 F HA -0.000 4.519 4.527 -0.013 0.000 0.300 176 F C 2.451 178.132 175.800 -0.198 0.000 1.090 176 F CA 2.188 60.008 58.000 -0.299 0.000 1.293 176 F CB -0.584 38.448 39.000 0.055 0.000 1.013 176 F HN 0.646 nan 8.300 nan 0.000 0.486 177 S N -0.090 115.520 115.700 -0.149 0.000 2.359 177 S HA -0.286 4.175 4.470 -0.014 0.000 0.224 177 S C 2.025 176.474 174.600 -0.251 0.000 1.035 177 S CA 1.661 59.775 58.200 -0.142 0.000 1.018 177 S CB -0.500 62.671 63.200 -0.047 0.000 0.876 177 S HN 0.582 nan 8.310 nan 0.000 0.448 178 E N 0.837 120.861 120.200 -0.292 0.000 2.077 178 E HA -0.134 4.208 4.350 -0.014 0.000 0.193 178 E C 2.204 178.604 176.600 -0.335 0.000 0.989 178 E CA 0.926 57.160 56.400 -0.277 0.000 0.800 178 E CB -0.256 29.281 29.700 -0.271 0.000 0.746 178 E HN 0.457 nan 8.360 nan 0.000 0.452 179 A N 1.163 123.695 122.820 -0.480 0.000 1.892 179 A HA -0.218 4.094 4.320 -0.014 0.000 0.218 179 A C 2.155 179.600 177.584 -0.230 0.000 1.188 179 A CA 1.602 53.416 52.037 -0.371 0.000 0.631 179 A CB -0.780 17.998 19.000 -0.370 0.000 0.822 179 A HN 0.387 nan 8.150 nan 0.000 0.447 180 L N -0.361 120.611 121.223 -0.418 0.000 2.027 180 L HA -0.079 4.253 4.340 -0.014 0.000 0.206 180 L C 2.494 179.287 176.870 -0.129 0.000 1.074 180 L CA 2.401 57.109 54.840 -0.221 0.000 0.745 180 L CB -0.625 41.218 42.059 -0.360 0.000 0.898 180 L HN 0.490 nan 8.230 nan 0.000 0.433 181 R N -0.899 119.522 120.500 -0.132 0.000 2.083 181 R HA -0.197 4.135 4.340 -0.014 0.000 0.237 181 R C 2.253 178.537 176.300 -0.027 0.000 1.137 181 R CA 2.230 58.295 56.100 -0.058 0.000 0.951 181 R CB -0.320 29.952 30.300 -0.046 0.000 0.851 181 R HN 0.369 nan 8.270 nan 0.000 0.434 182 M N -0.368 119.181 119.600 -0.085 0.000 2.108 182 M HA -0.101 4.371 4.480 -0.014 0.000 0.261 182 M C 2.330 178.752 176.300 0.205 0.000 1.066 182 M CA 1.880 57.141 55.300 -0.066 0.000 1.107 182 M CB -0.488 31.935 32.600 -0.295 0.000 1.356 182 M HN 0.458 nan 8.290 nan 0.000 0.406 183 G N -0.649 108.220 108.800 0.116 0.000 2.446 183 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.217 183 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.217 183 G C 1.601 176.268 174.900 -0.388 0.000 1.168 183 G CA 1.361 46.325 45.100 -0.226 0.000 0.771 183 G HN 0.473 nan 8.290 nan 0.000 0.551 184 S N 0.258 115.774 115.700 -0.307 0.000 2.368 184 S HA -0.122 4.339 4.470 -0.014 0.000 0.225 184 S C 2.254 176.856 174.600 0.003 0.000 1.030 184 S CA 1.934 60.016 58.200 -0.197 0.000 0.999 184 S CB -0.340 62.826 63.200 -0.057 0.000 0.844 184 S HN 0.583 nan 8.310 nan 0.000 0.459 185 E N -0.000 120.272 120.200 0.120 0.000 2.077 185 E HA -0.103 4.239 4.350 -0.014 0.000 0.193 185 E C 2.162 178.837 176.600 0.124 0.000 0.989 185 E CA 1.492 58.014 56.400 0.204 0.000 0.800 185 E CB -0.221 29.643 29.700 0.274 0.000 0.746 185 E HN 0.394 nan 8.360 nan 0.000 0.452 186 V N 0.723 120.675 119.914 0.063 0.000 2.343 186 V HA -0.277 3.834 4.120 -0.014 0.000 0.247 186 V C 2.045 178.109 176.094 -0.049 0.000 1.051 186 V CA 1.884 64.140 62.300 -0.073 0.000 1.036 186 V CB -0.604 31.017 31.823 -0.336 0.000 0.654 186 V HN 0.321 nan 8.190 nan 0.000 0.451 187 Y N 1.091 121.275 120.300 -0.192 0.000 2.128 187 Y HA -0.329 4.213 4.550 -0.014 0.000 0.284 187 Y C 2.550 178.405 175.900 -0.075 0.000 1.154 187 Y CA 2.301 60.300 58.100 -0.167 0.000 1.149 187 Y CB -0.528 37.704 38.460 -0.380 0.000 0.976 187 Y HN 0.430 nan 8.280 nan 0.000 0.505 188 H N -1.627 117.505 119.070 0.103 0.000 2.353 188 H HA -0.128 4.420 4.556 -0.014 0.000 0.300 188 H C 2.467 177.749 175.328 -0.077 0.000 1.090 188 H CA 1.462 57.519 56.048 0.016 0.000 1.327 188 H CB -0.175 29.632 29.762 0.074 0.000 1.383 188 H HN 0.234 nan 8.280 nan 0.000 0.508 189 S N 0.495 116.214 115.700 0.032 0.000 2.368 189 S HA -0.139 4.322 4.470 -0.014 0.000 0.225 189 S C 2.083 176.609 174.600 -0.124 0.000 1.030 189 S CA 1.050 59.221 58.200 -0.048 0.000 0.999 189 S CB -0.262 62.905 63.200 -0.055 0.000 0.844 189 S HN 0.219 nan 8.310 nan 0.000 0.459 190 L N 2.181 123.312 121.223 -0.153 0.000 2.046 190 L HA -0.004 4.327 4.340 -0.014 0.000 0.208 190 L C 2.257 178.859 176.870 -0.446 0.000 1.077 190 L CA 1.731 56.440 54.840 -0.218 0.000 0.747 190 L CB -0.599 41.389 42.059 -0.118 0.000 0.896 190 L HN 0.144 nan 8.230 nan 0.000 0.432 191 R N -0.611 119.537 120.500 -0.588 0.000 2.096 191 R HA -0.177 4.155 4.340 -0.014 0.000 0.240 191 R C 2.174 178.207 176.300 -0.445 0.000 1.139 191 R CA 1.737 57.342 56.100 -0.826 0.000 0.952 191 R CB -0.910 29.128 30.300 -0.436 0.000 0.854 191 R HN 0.559 nan 8.270 nan 0.000 0.436 192 G N 0.683 109.332 108.800 -0.252 0.000 2.422 192 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.218 192 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.218 192 G C 1.483 176.280 174.900 -0.170 0.000 1.146 192 G CA 0.872 45.869 45.100 -0.171 0.000 0.769 192 G HN 0.298 nan 8.290 nan 0.000 0.547 193 I N 0.438 120.899 120.570 -0.182 0.000 2.226 193 I HA -0.135 4.027 4.170 -0.014 0.000 0.245 193 I C 2.651 178.676 176.117 -0.154 0.000 1.100 193 I CA 0.825 62.032 61.300 -0.155 0.000 1.374 193 I CB -0.160 37.757 38.000 -0.140 0.000 1.057 193 I HN 0.153 nan 8.210 nan 0.000 0.413 194 I N 0.638 121.092 120.570 -0.194 0.000 2.202 194 I HA -0.311 3.850 4.170 -0.014 0.000 0.242 194 I C 2.630 178.709 176.117 -0.064 0.000 1.091 194 I CA 1.368 62.614 61.300 -0.090 0.000 1.368 194 I CB -0.362 37.473 38.000 -0.275 0.000 1.058 194 I HN 0.186 nan 8.210 nan 0.000 0.410 195 K N 1.521 121.826 120.400 -0.157 0.000 2.032 195 K HA -0.269 4.043 4.320 -0.014 0.000 0.209 195 K C 2.256 178.802 176.600 -0.089 0.000 1.048 195 K CA 1.751 57.974 56.287 -0.106 0.000 0.927 195 K CB -0.090 32.338 32.500 -0.120 0.000 0.712 195 K HN 0.099 nan 8.250 nan 0.000 0.441 196 K N 0.708 121.040 120.400 -0.113 0.000 2.057 196 K HA -0.183 4.128 4.320 -0.014 0.000 0.206 196 K C 2.127 178.630 176.600 -0.161 0.000 1.050 196 K CA 1.548 57.764 56.287 -0.118 0.000 0.935 196 K CB -0.004 32.427 32.500 -0.115 0.000 0.715 196 K HN 0.069 nan 8.250 nan 0.000 0.439 197 K N -0.805 119.454 120.400 -0.234 0.000 2.116 197 K HA -0.099 4.213 4.320 -0.014 0.000 0.203 197 K C 1.067 177.340 176.600 -0.546 0.000 1.052 197 K CA 1.178 57.194 56.287 -0.451 0.000 0.952 197 K CB 0.134 32.235 32.500 -0.665 0.000 0.729 197 K HN 0.160 nan 8.250 nan 0.000 0.446 198 Y N -0.678 119.567 120.300 -0.093 0.000 2.430 198 Y HA 0.327 4.869 4.550 -0.014 0.000 0.248 198 Y C 0.615 176.473 175.900 -0.070 0.000 1.108 198 Y CA 0.099 58.151 58.100 -0.080 0.000 1.264 198 Y CB 1.519 39.928 38.460 -0.086 0.000 1.172 198 Y HN 0.221 nan 8.280 nan 0.000 0.520 199 G N 1.100 109.921 108.800 0.034 0.000 2.612 199 G HA2 -0.204 3.748 3.960 -0.014 0.000 0.686 199 G HA3 -0.204 3.748 3.960 -0.014 0.000 0.686 199 G C 0.533 175.432 174.900 -0.001 0.000 1.274 199 G CA -0.199 44.904 45.100 0.005 0.000 0.849 199 G HN 0.268 nan 8.290 nan 0.000 0.595 200 Q N -0.630 119.164 119.800 -0.011 0.000 2.234 200 Q HA -0.123 4.209 4.340 -0.014 0.000 0.206 200 Q C 1.233 177.232 176.000 -0.002 0.000 0.980 200 Q CA 2.007 57.801 55.803 -0.013 0.000 0.869 200 Q CB -0.080 28.651 28.738 -0.011 0.000 0.912 200 Q HN 0.544 nan 8.270 nan 0.000 0.436 201 D N 0.884 121.287 120.400 0.006 0.000 2.371 201 D HA 0.012 4.644 4.640 -0.014 0.000 0.221 201 D C 1.074 177.381 176.300 0.011 0.000 0.986 201 D CA 1.024 55.030 54.000 0.011 0.000 0.899 201 D CB 0.272 41.078 40.800 0.010 0.000 0.902 201 D HN 0.492 nan 8.370 nan 0.000 0.530 202 A N 0.169 122.993 122.820 0.006 0.000 2.348 202 A HA 0.117 4.429 4.320 -0.014 0.000 0.224 202 A C 1.637 179.213 177.584 -0.013 0.000 1.227 202 A CA -0.011 52.020 52.037 -0.010 0.000 0.885 202 A CB 0.226 19.235 19.000 0.015 0.000 0.933 202 A HN 0.159 nan 8.150 nan 0.000 0.506 203 V N -2.720 117.198 119.914 0.006 0.000 3.214 203 V HA 0.249 4.361 4.120 -0.014 0.000 0.330 203 V C -0.239 175.995 176.094 0.234 0.000 1.403 203 V CA -0.955 61.371 62.300 0.044 0.000 1.143 203 V CB -1.058 30.691 31.823 -0.123 0.000 1.098 203 V HN 0.297 nan 8.190 nan 0.000 0.463 204 N N 2.019 120.815 118.700 0.159 0.000 2.399 204 N HA 0.396 5.128 4.740 -0.014 0.000 0.250 204 N C -0.049 175.564 175.510 0.173 0.000 1.272 204 N CA 0.441 53.581 53.050 0.150 0.000 0.928 204 N CB 2.189 40.728 38.487 0.087 0.000 1.158 204 N HN 0.496 nan 8.380 nan 0.000 0.463 205 V N -2.512 117.469 119.914 0.111 0.000 2.732 205 V HA 0.820 4.932 4.120 -0.014 0.000 0.310 205 V C 0.844 176.964 176.094 0.043 0.000 1.053 205 V CA -0.849 61.484 62.300 0.054 0.000 0.957 205 V CB 1.058 32.881 31.823 0.000 0.000 1.018 205 V HN 0.628 nan 8.190 nan 0.000 0.452 206 G N 1.273 110.090 108.800 0.029 0.000 2.588 206 G HA2 0.266 4.218 3.960 -0.014 0.000 0.278 206 G HA3 0.266 4.218 3.960 -0.014 0.000 0.278 206 G C 0.249 175.169 174.900 0.033 0.000 1.307 206 G CA 0.093 45.217 45.100 0.040 0.000 1.016 206 G HN 0.814 nan 8.290 nan 0.000 0.503 207 D N -0.296 120.129 120.400 0.041 0.000 2.158 207 D HA -0.092 4.539 4.640 -0.014 0.000 0.197 207 D C 1.831 178.146 176.300 0.025 0.000 0.995 207 D CA 1.262 55.280 54.000 0.031 0.000 0.846 207 D CB 0.176 40.994 40.800 0.029 0.000 0.941 207 D HN 0.644 nan 8.370 nan 0.000 0.456 208 E N -0.901 119.321 120.200 0.036 0.000 2.465 208 E HA 0.313 4.655 4.350 -0.014 0.000 0.195 208 E C 0.987 177.612 176.600 0.042 0.000 1.028 208 E CA 0.157 56.595 56.400 0.065 0.000 0.899 208 E CB 0.715 30.487 29.700 0.120 0.000 1.032 208 E HN 0.235 nan 8.360 nan 0.000 0.468 209 G N 1.205 110.004 108.800 -0.002 0.000 2.179 209 G HA2 -0.265 3.687 3.960 -0.014 0.000 0.260 209 G HA3 -0.265 3.687 3.960 -0.014 0.000 0.260 209 G C 0.563 175.386 174.900 -0.129 0.000 0.977 209 G CA -0.141 44.919 45.100 -0.065 0.000 0.641 209 G HN 0.486 nan 8.290 nan 0.000 0.533 210 G N -0.721 108.030 108.800 -0.082 0.000 2.580 210 G HA2 0.611 4.563 3.960 -0.014 0.000 0.278 210 G HA3 0.611 4.563 3.960 -0.014 0.000 0.278 210 G C -0.081 174.653 174.900 -0.277 0.000 1.212 210 G CA -0.829 44.182 45.100 -0.149 0.000 0.939 210 G HN 0.270 nan 8.290 nan 0.000 0.513 211 F N -0.231 119.773 119.950 0.091 0.000 2.389 211 F HA 0.478 4.997 4.527 -0.013 0.000 0.337 211 F C 0.884 176.673 175.800 -0.018 0.000 1.112 211 F CA -0.426 57.575 58.000 0.001 0.000 1.192 211 F CB 1.614 40.566 39.000 -0.080 0.000 1.185 211 F HN 0.429 nan 8.300 nan 0.000 0.552 212 A N 4.246 127.156 122.820 0.149 0.000 3.064 212 A HA 0.467 4.778 4.320 -0.014 0.000 0.339 212 A C -2.567 174.995 177.584 -0.037 0.000 1.078 212 A CA -1.463 50.599 52.037 0.043 0.000 0.869 212 A CB -0.714 18.311 19.000 0.041 0.000 1.067 212 A HN 0.389 nan 8.150 nan 0.000 0.480 213 P HA 0.220 nan 4.420 nan 0.000 0.274 213 P C -2.756 174.321 177.300 -0.372 0.000 1.246 213 P CA -1.500 61.401 63.100 -0.331 0.000 0.795 213 P CB 0.275 31.607 31.700 -0.615 0.000 1.006 214 P HA 0.253 nan 4.420 nan 0.000 0.230 214 P C -0.367 176.761 177.300 -0.287 0.000 1.791 214 P CA 0.423 63.377 63.100 -0.243 0.000 1.020 214 P CB -0.498 31.131 31.700 -0.119 0.000 1.977 215 I N 1.625 122.015 120.570 -0.299 0.000 2.441 215 I HA 0.279 4.440 4.170 -0.014 0.000 0.295 215 I C 1.484 177.523 176.117 -0.130 0.000 0.994 215 I CA -0.625 60.540 61.300 -0.225 0.000 1.144 215 I CB 2.744 40.567 38.000 -0.295 0.000 1.314 215 I HN 0.003 nan 8.210 nan 0.000 0.445 216 K N 3.158 123.508 120.400 -0.082 0.000 2.262 216 K HA 0.055 4.367 4.320 -0.014 0.000 0.200 216 K C -0.123 176.452 176.600 -0.042 0.000 1.058 216 K CA 0.219 56.468 56.287 -0.063 0.000 0.974 216 K CB 0.355 32.821 32.500 -0.057 0.000 0.910 216 K HN 0.797 nan 8.250 nan 0.000 0.484 217 D N 1.026 121.409 120.400 -0.028 0.000 2.304 217 D HA 0.031 4.663 4.640 -0.014 0.000 0.250 217 D C 1.289 177.614 176.300 0.042 0.000 1.107 217 D CA -0.286 53.714 54.000 0.001 0.000 0.885 217 D CB 0.699 41.508 40.800 0.016 0.000 1.192 217 D HN 0.308 nan 8.370 nan 0.000 0.436 218 I N -0.916 119.723 120.570 0.115 0.000 2.756 218 I HA -0.168 3.994 4.170 -0.014 0.000 0.262 218 I C 0.842 177.230 176.117 0.452 0.000 1.225 218 I CA 0.566 62.078 61.300 0.355 0.000 1.472 218 I CB -0.381 37.828 38.000 0.348 0.000 1.094 218 I HN 0.232 nan 8.210 nan 0.000 0.454 219 N N 1.494 120.381 118.700 0.311 0.000 2.376 219 N HA -0.138 4.594 4.740 -0.014 0.000 0.177 219 N C 1.746 177.287 175.510 0.052 0.000 1.024 219 N CA 1.014 54.241 53.050 0.295 0.000 0.893 219 N CB -0.061 38.620 38.487 0.324 0.000 0.980 219 N HN 0.601 nan 8.380 nan 0.000 0.439 220 E N 1.309 121.500 120.200 -0.015 0.000 2.110 220 E HA -0.091 4.251 4.350 -0.014 0.000 0.193 220 E C -0.890 175.600 176.600 -0.183 0.000 0.988 220 E CA 0.795 57.157 56.400 -0.063 0.000 0.804 220 E CB -0.310 29.373 29.700 -0.029 0.000 0.745 220 E HN 0.210 nan 8.360 nan 0.000 0.458 221 P HA -0.140 nan 4.420 nan 0.000 0.220 221 P C 1.015 178.086 177.300 -0.381 0.000 1.148 221 P CA 0.995 63.784 63.100 -0.518 0.000 0.803 221 P CB -0.002 30.973 31.700 -1.209 0.000 0.782 222 L N -0.655 120.323 121.223 -0.408 0.000 2.027 222 L HA -0.073 4.259 4.340 -0.014 0.000 0.206 222 L C -0.320 176.281 176.870 -0.448 0.000 1.074 222 L CA 1.866 56.346 54.840 -0.601 0.000 0.745 222 L CB -2.372 38.983 42.059 -1.174 0.000 0.898 222 L HN 0.016 nan 8.230 nan 0.000 0.433 223 P HA -0.174 nan 4.420 nan 0.000 0.218 223 P C 1.806 179.077 177.300 -0.048 0.000 1.148 223 P CA 1.519 64.619 63.100 -0.001 0.000 0.822 223 P CB 0.013 31.742 31.700 0.049 0.000 0.784 224 I N -1.554 118.961 120.570 -0.092 0.000 2.252 224 I HA -0.209 3.953 4.170 -0.014 0.000 0.245 224 I C 2.288 178.347 176.117 -0.096 0.000 1.102 224 I CA 1.201 62.451 61.300 -0.083 0.000 1.385 224 I CB -0.597 37.360 38.000 -0.072 0.000 1.064 224 I HN -0.091 nan 8.210 nan 0.000 0.414 225 L N -0.258 120.891 121.223 -0.123 0.000 2.017 225 L HA -0.229 4.103 4.340 -0.014 0.000 0.208 225 L C 2.725 179.536 176.870 -0.100 0.000 1.073 225 L CA 1.159 55.931 54.840 -0.113 0.000 0.745 225 L CB -0.515 41.472 42.059 -0.120 0.000 0.894 225 L HN 0.287 nan 8.230 nan 0.000 0.432 226 M N -0.573 118.990 119.600 -0.061 0.000 2.159 226 M HA -0.215 4.257 4.480 -0.014 0.000 0.263 226 M C 2.108 178.392 176.300 -0.026 0.000 1.063 226 M CA 1.511 56.809 55.300 -0.004 0.000 1.110 226 M CB -1.148 31.508 32.600 0.094 0.000 1.374 226 M HN 0.311 nan 8.290 nan 0.000 0.411 227 E N 0.291 120.469 120.200 -0.037 0.000 2.051 227 E HA -0.148 4.194 4.350 -0.014 0.000 0.192 227 E C 2.026 178.581 176.600 -0.075 0.000 0.991 227 E CA 1.368 57.738 56.400 -0.049 0.000 0.799 227 E CB 0.101 29.769 29.700 -0.052 0.000 0.748 227 E HN 0.432 nan 8.360 nan 0.000 0.449 228 A N 1.104 123.865 122.820 -0.098 0.000 1.908 228 A HA -0.184 4.127 4.320 -0.014 0.000 0.218 228 A C 2.160 179.656 177.584 -0.147 0.000 1.181 228 A CA 1.420 53.384 52.037 -0.121 0.000 0.627 228 A CB -0.683 18.238 19.000 -0.131 0.000 0.818 228 A HN 0.325 nan 8.150 nan 0.000 0.445 229 I N -0.593 119.868 120.570 -0.183 0.000 2.163 229 I HA -0.294 3.868 4.170 -0.014 0.000 0.243 229 I C 2.582 178.650 176.117 -0.081 0.000 1.085 229 I CA 1.960 63.132 61.300 -0.212 0.000 1.347 229 I CB -0.317 37.562 38.000 -0.201 0.000 1.044 229 I HN 0.480 nan 8.210 nan 0.000 0.408 230 E N 1.315 121.482 120.200 -0.055 0.000 2.031 230 E HA -0.293 4.049 4.350 -0.014 0.000 0.193 230 E C 2.060 178.618 176.600 -0.070 0.000 0.994 230 E CA 1.791 58.167 56.400 -0.039 0.000 0.800 230 E CB -0.203 29.481 29.700 -0.026 0.000 0.752 230 E HN 0.423 nan 8.360 nan 0.000 0.447 231 E N -0.707 119.446 120.200 -0.079 0.000 2.110 231 E HA -0.160 4.182 4.350 -0.014 0.000 0.193 231 E C 1.712 178.247 176.600 -0.107 0.000 0.988 231 E CA 0.930 57.280 56.400 -0.083 0.000 0.804 231 E CB -0.246 29.408 29.700 -0.078 0.000 0.745 231 E HN 0.368 nan 8.360 nan 0.000 0.458 232 A N -0.022 122.719 122.820 -0.132 0.000 2.209 232 A HA 0.103 4.415 4.320 -0.014 0.000 0.212 232 A C 1.664 178.992 177.584 -0.427 0.000 1.158 232 A CA 1.103 53.030 52.037 -0.182 0.000 0.742 232 A CB -0.501 18.448 19.000 -0.085 0.000 0.790 232 A HN 0.460 nan 8.150 nan 0.000 0.472 233 G N -1.587 107.012 108.800 -0.336 0.000 2.137 233 G HA2 -0.217 3.735 3.960 -0.014 0.000 0.237 233 G HA3 -0.217 3.735 3.960 -0.014 0.000 0.237 233 G C 0.190 174.877 174.900 -0.354 0.000 1.002 233 G CA 0.391 45.292 45.100 -0.332 0.000 0.702 233 G HN 0.689 nan 8.290 nan 0.000 0.515 234 H N -0.545 118.576 119.070 0.084 0.000 2.475 234 H HA 0.221 4.769 4.556 -0.013 0.000 0.276 234 H C 1.344 176.780 175.328 0.179 0.000 1.126 234 H CA -0.153 55.998 56.048 0.172 0.000 1.023 234 H CB 0.277 30.248 29.762 0.349 0.000 1.669 234 H HN 0.590 nan 8.280 nan 0.000 0.573 235 R N 0.805 121.399 120.500 0.157 0.000 2.481 235 R HA -0.012 4.320 4.340 -0.014 0.000 0.291 235 R C 1.059 177.452 176.300 0.155 0.000 0.934 235 R CA 1.523 57.699 56.100 0.126 0.000 1.116 235 R CB -0.100 30.239 30.300 0.066 0.000 0.895 235 R HN 0.656 nan 8.270 nan 0.000 0.410 236 G N 3.663 112.557 108.800 0.158 0.000 2.225 236 G HA2 -0.263 3.689 3.960 -0.014 0.000 0.254 236 G HA3 -0.263 3.689 3.960 -0.014 0.000 0.254 236 G C 0.693 175.681 174.900 0.147 0.000 0.988 236 G CA 0.345 45.523 45.100 0.130 0.000 0.625 236 G HN 0.590 nan 8.290 nan 0.000 0.527 237 K N -0.504 120.027 120.400 0.217 0.000 2.393 237 K HA 0.397 4.709 4.320 -0.014 0.000 0.193 237 K C 0.264 176.869 176.600 0.007 0.000 1.026 237 K CA 0.201 56.559 56.287 0.118 0.000 1.064 237 K CB 0.162 32.727 32.500 0.108 0.000 0.833 237 K HN 0.430 nan 8.250 nan 0.000 0.521 238 F N -0.159 119.830 119.950 0.066 0.000 2.561 238 F HA 0.523 5.041 4.527 -0.014 0.000 0.321 238 F C 0.212 176.017 175.800 0.007 0.000 1.065 238 F CA -1.089 56.943 58.000 0.053 0.000 0.934 238 F CB 1.750 40.791 39.000 0.068 0.000 1.215 238 F HN -0.212 nan 8.300 nan 0.000 0.471 239 A N 2.302 125.208 122.820 0.143 0.000 2.437 239 A HA 0.906 5.218 4.320 -0.014 0.000 0.292 239 A C -1.240 176.345 177.584 0.003 0.000 1.173 239 A CA -0.718 51.312 52.037 -0.011 0.000 0.785 239 A CB 1.222 20.075 19.000 -0.246 0.000 1.351 239 A HN 0.653 nan 8.150 nan 0.000 0.431 240 I N -0.248 120.272 120.570 -0.084 0.000 2.530 240 I HA 0.450 4.612 4.170 -0.014 0.000 0.297 240 I C -0.840 175.175 176.117 -0.170 0.000 1.011 240 I CA -0.459 60.791 61.300 -0.083 0.000 1.107 240 I CB 1.900 39.848 38.000 -0.086 0.000 1.285 240 I HN 0.567 nan 8.210 nan 0.000 0.436 241 C N 5.946 125.163 119.300 -0.139 0.000 2.561 241 C HA 0.691 5.143 4.460 -0.014 0.000 0.319 241 C C -0.183 174.709 174.990 -0.163 0.000 1.198 241 C CA -0.817 58.107 59.018 -0.156 0.000 1.665 241 C CB 1.531 29.199 27.740 -0.120 0.000 2.258 241 C HN 0.589 nan 8.230 nan 0.000 0.493 242 M N 2.324 121.809 119.600 -0.192 0.000 2.528 242 M HA 0.400 4.872 4.480 -0.014 0.000 0.321 242 M C -1.034 175.128 176.300 -0.229 0.000 1.153 242 M CA -0.104 55.031 55.300 -0.276 0.000 0.951 242 M CB 1.692 34.129 32.600 -0.271 0.000 1.705 242 M HN 0.717 nan 8.290 nan 0.000 0.451 243 D N 0.989 121.242 120.400 -0.245 0.000 2.462 243 D HA 0.336 4.968 4.640 -0.014 0.000 0.245 243 D C 0.232 176.361 176.300 -0.285 0.000 1.122 243 D CA -0.388 53.486 54.000 -0.210 0.000 0.864 243 D CB 1.145 41.883 40.800 -0.103 0.000 1.098 243 D HN 0.583 nan 8.370 nan 0.000 0.541 244 C N 3.003 122.039 119.300 -0.439 0.000 2.464 244 C HA 0.326 4.777 4.460 -0.014 0.000 0.278 244 C C 1.618 176.284 174.990 -0.541 0.000 1.375 244 C CA 0.441 58.976 59.018 -0.804 0.000 1.761 244 C CB -1.287 25.691 27.740 -1.270 0.000 1.944 244 C HN 0.896 nan 8.230 nan 0.000 0.509 245 A N 0.474 123.115 122.820 -0.298 0.000 2.511 245 A HA -0.118 4.194 4.320 -0.014 0.000 0.297 245 A C 1.393 178.912 177.584 -0.108 0.000 1.476 245 A CA 0.960 52.917 52.037 -0.134 0.000 0.757 245 A CB -1.472 17.505 19.000 -0.038 0.000 1.072 245 A HN 1.039 nan 8.150 nan 0.000 0.413 246 A N -0.345 122.362 122.820 -0.187 0.000 2.121 246 A HA 0.141 4.453 4.320 -0.014 0.000 0.218 246 A C 2.300 180.025 177.584 0.234 0.000 1.154 246 A CA 1.911 53.920 52.037 -0.046 0.000 0.679 246 A CB -0.557 18.294 19.000 -0.250 0.000 0.795 246 A HN 1.294 nan 8.150 nan 0.000 0.458 247 S N 0.372 116.148 115.700 0.126 0.000 2.383 247 S HA -0.138 4.324 4.470 -0.014 0.000 0.229 247 S C 1.607 176.268 174.600 0.101 0.000 1.030 247 S CA 1.257 59.537 58.200 0.134 0.000 1.002 247 S CB -0.252 62.992 63.200 0.074 0.000 0.829 247 S HN 0.622 nan 8.310 nan 0.000 0.467 248 E N 0.976 121.177 120.200 0.001 0.000 2.401 248 E HA -0.083 4.258 4.350 -0.014 0.000 0.199 248 E C 2.038 178.366 176.600 -0.453 0.000 1.023 248 E CA 1.356 57.651 56.400 -0.175 0.000 0.859 248 E CB -0.425 29.171 29.700 -0.173 0.000 0.780 248 E HN 0.803 nan 8.360 nan 0.000 0.523 249 T N -3.343 111.109 114.554 -0.170 0.000 3.001 249 T HA 0.011 4.353 4.350 -0.014 0.000 0.251 249 T C 0.563 175.342 174.700 0.132 0.000 1.040 249 T CA -0.462 61.556 62.100 -0.138 0.000 0.985 249 T CB -0.241 68.760 68.868 0.222 0.000 1.011 249 T HN -0.011 nan 8.240 nan 0.000 0.509 250 Y N 2.998 123.301 120.300 0.005 0.000 2.319 250 Y HA 0.440 4.982 4.550 -0.013 0.000 0.328 250 Y C -0.214 175.651 175.900 -0.059 0.000 1.133 250 Y CA -1.498 56.505 58.100 -0.162 0.000 1.265 250 Y CB 0.748 39.050 38.460 -0.263 0.000 1.218 250 Y HN 0.159 nan 8.280 nan 0.000 0.508 251 D N 5.079 125.139 120.400 -0.566 0.000 2.344 251 D HA 0.088 4.720 4.640 -0.014 0.000 0.239 251 D C 0.302 176.091 176.300 -0.852 0.000 1.064 251 D CA -0.194 53.532 54.000 -0.457 0.000 0.829 251 D CB 1.627 42.312 40.800 -0.192 0.000 1.129 251 D HN 0.902 nan 8.370 nan 0.000 0.506 252 E N 3.283 123.184 120.200 -0.498 0.000 2.077 252 E HA -0.208 4.133 4.350 -0.014 0.000 0.193 252 E C 1.976 178.425 176.600 -0.252 0.000 0.989 252 E CA 1.172 57.382 56.400 -0.316 0.000 0.800 252 E CB 0.209 29.875 29.700 -0.055 0.000 0.746 252 E HN 0.461 nan 8.360 nan 0.000 0.452 253 K N 0.963 121.231 120.400 -0.221 0.000 2.211 253 K HA -0.194 4.117 4.320 -0.014 0.000 0.203 253 K C 1.795 178.255 176.600 -0.233 0.000 1.050 253 K CA 1.549 57.729 56.287 -0.178 0.000 0.945 253 K CB -0.009 32.407 32.500 -0.139 0.000 0.732 253 K HN 0.022 nan 8.250 nan 0.000 0.451 254 K N 0.340 120.527 120.400 -0.354 0.000 2.334 254 K HA 0.030 4.342 4.320 -0.014 0.000 0.195 254 K C -0.070 176.326 176.600 -0.338 0.000 1.045 254 K CA 0.235 56.282 56.287 -0.400 0.000 1.004 254 K CB 0.420 32.524 32.500 -0.660 0.000 0.837 254 K HN 0.179 nan 8.250 nan 0.000 0.510 255 Q N 0.705 120.257 119.800 -0.414 0.000 2.478 255 Q HA -0.218 4.114 4.340 -0.014 0.000 0.286 255 Q C -1.148 174.744 176.000 -0.180 0.000 1.299 255 Q CA 0.733 56.361 55.803 -0.292 0.000 0.826 255 Q CB -1.294 27.424 28.738 -0.033 0.000 1.199 255 Q HN 0.423 nan 8.270 nan 0.000 0.451 256 Q N -0.811 118.771 119.800 -0.363 0.000 2.501 256 Q HA 0.576 4.908 4.340 -0.014 0.000 0.288 256 Q C -1.268 174.743 176.000 0.018 0.000 1.051 256 Q CA -0.823 54.963 55.803 -0.028 0.000 0.788 256 Q CB 1.585 30.361 28.738 0.063 0.000 1.469 256 Q HN 0.198 nan 8.270 nan 0.000 0.416 257 Y N 0.631 121.167 120.300 0.394 0.000 2.341 257 Y HA 0.290 4.832 4.550 -0.014 0.000 0.337 257 Y C 0.138 176.206 175.900 0.279 0.000 1.014 257 Y CA -0.812 57.509 58.100 0.369 0.000 1.111 257 Y CB 1.128 39.784 38.460 0.326 0.000 1.194 257 Y HN 0.452 nan 8.280 nan 0.000 0.462 258 N N 4.079 122.921 118.700 0.238 0.000 2.462 258 N HA 0.226 4.958 4.740 -0.014 0.000 0.242 258 N C -0.482 175.038 175.510 0.017 0.000 1.010 258 N CA -0.092 52.858 53.050 -0.167 0.000 0.939 258 N CB 0.513 38.668 38.487 -0.553 0.000 1.127 258 N HN 0.778 nan 8.380 nan 0.000 0.509 259 L N 1.792 122.989 121.223 -0.044 0.000 2.667 259 L HA 0.191 4.523 4.340 -0.014 0.000 0.232 259 L C 0.713 177.552 176.870 -0.053 0.000 1.138 259 L CA 0.110 54.929 54.840 -0.035 0.000 0.921 259 L CB 0.012 41.980 42.059 -0.153 0.000 1.180 259 L HN 0.509 nan 8.230 nan 0.000 0.487 260 T N -3.181 111.315 114.554 -0.097 0.000 3.326 260 T HA 0.139 4.481 4.350 -0.014 0.000 0.274 260 T C 0.951 175.591 174.700 -0.100 0.000 1.608 260 T CA -0.639 61.399 62.100 -0.103 0.000 1.433 260 T CB -0.687 68.097 68.868 -0.139 0.000 1.034 260 T HN 0.270 nan 8.240 nan 0.000 0.694 261 F N 0.689 120.548 119.950 -0.152 0.000 2.408 261 F HA 0.288 4.807 4.527 -0.013 0.000 0.300 261 F C 1.507 177.259 175.800 -0.079 0.000 1.090 261 F CA 0.224 58.150 58.000 -0.123 0.000 1.427 261 F CB -0.341 38.619 39.000 -0.067 0.000 1.070 261 F HN 0.197 nan 8.300 nan 0.000 0.549 262 K N 0.519 120.518 120.400 -0.668 0.000 2.372 262 K HA 0.251 4.563 4.320 -0.014 0.000 0.200 262 K C -0.175 176.267 176.600 -0.263 0.000 1.022 262 K CA -0.107 55.861 56.287 -0.532 0.000 1.125 262 K CB 0.408 32.508 32.500 -0.668 0.000 0.855 262 K HN 0.165 nan 8.250 nan 0.000 0.524 263 S N 0.611 116.192 115.700 -0.198 0.000 2.648 263 S HA 0.269 4.731 4.470 -0.014 0.000 0.305 263 S C -1.811 172.733 174.600 -0.093 0.000 1.094 263 S CA -1.257 56.866 58.200 -0.130 0.000 0.983 263 S CB 1.597 64.723 63.200 -0.123 0.000 1.101 263 S HN -0.051 nan 8.310 nan 0.000 0.514 264 P HA -0.081 nan 4.420 nan 0.000 0.214 264 P C -0.178 177.094 177.300 -0.047 0.000 1.163 264 P CA 1.189 64.263 63.100 -0.044 0.000 0.883 264 P CB 0.059 31.740 31.700 -0.033 0.000 0.788 265 E N 0.780 120.945 120.200 -0.059 0.000 2.266 265 E HA 0.291 4.633 4.350 -0.014 0.000 0.277 265 E C -2.274 174.249 176.600 -0.129 0.000 1.018 265 E CA -2.200 54.159 56.400 -0.067 0.000 0.840 265 E CB 0.561 30.231 29.700 -0.051 0.000 1.082 265 E HN 0.235 nan 8.360 nan 0.000 0.395 266 P HA 0.179 nan 4.420 nan 0.000 0.290 266 P C -1.101 175.941 177.300 -0.429 0.000 1.275 266 P CA -0.694 62.160 63.100 -0.411 0.000 0.841 266 P CB 1.200 32.541 31.700 -0.598 0.000 1.042 267 T N 1.889 116.160 114.554 -0.472 0.000 2.893 267 T HA 0.269 4.611 4.350 -0.014 0.000 0.324 267 T C -0.755 173.773 174.700 -0.286 0.000 1.082 267 T CA -0.255 61.674 62.100 -0.285 0.000 0.983 267 T CB -0.185 68.595 68.868 -0.146 0.000 1.005 267 T HN 0.299 nan 8.240 nan 0.000 0.475 268 W N 2.777 124.098 121.300 0.034 0.000 2.345 268 W HA 0.544 5.196 4.660 -0.014 0.000 0.308 268 W C -0.296 176.254 176.519 0.051 0.000 1.273 268 W CA -0.762 56.608 57.345 0.042 0.000 1.243 268 W CB 0.724 30.197 29.460 0.021 0.000 1.260 268 W HN 0.281 nan 8.180 nan 0.000 0.509 269 V N 3.209 123.325 119.914 0.337 0.000 2.656 269 V HA 0.399 4.511 4.120 -0.014 0.000 0.307 269 V C 0.469 176.755 176.094 0.320 0.000 1.051 269 V CA -1.002 61.436 62.300 0.231 0.000 0.893 269 V CB 1.785 33.675 31.823 0.112 0.000 0.999 269 V HN 0.594 nan 8.190 nan 0.000 0.426 270 T N 1.533 116.228 114.554 0.234 0.000 2.770 270 T HA 0.510 4.852 4.350 -0.014 0.000 0.281 270 T C 1.319 176.207 174.700 0.312 0.000 0.981 270 T CA 0.270 62.536 62.100 0.276 0.000 0.955 270 T CB 1.401 70.366 68.868 0.163 0.000 1.060 270 T HN 0.886 nan 8.240 nan 0.000 0.531 271 A N -0.535 122.507 122.820 0.370 0.000 2.014 271 A HA 0.059 4.371 4.320 -0.014 0.000 0.218 271 A C 2.208 179.918 177.584 0.210 0.000 1.163 271 A CA 1.385 53.646 52.037 0.372 0.000 0.652 271 A CB -0.890 18.338 19.000 0.380 0.000 0.808 271 A HN 0.980 nan 8.150 nan 0.000 0.449 272 E N -0.760 119.507 120.200 0.112 0.000 2.318 272 E HA -0.065 4.277 4.350 -0.014 0.000 0.193 272 E C 2.002 178.593 176.600 -0.014 0.000 0.998 272 E CA 0.164 56.593 56.400 0.048 0.000 0.859 272 E CB -0.021 29.697 29.700 0.031 0.000 0.812 272 E HN 0.698 nan 8.360 nan 0.000 0.492 273 Q N 0.052 119.845 119.800 -0.013 0.000 2.181 273 Q HA -0.205 4.127 4.340 -0.014 0.000 0.205 273 Q C 1.909 177.786 176.000 -0.205 0.000 0.980 273 Q CA 0.910 56.670 55.803 -0.072 0.000 0.862 273 Q CB 0.078 28.803 28.738 -0.021 0.000 0.905 273 Q HN 0.226 nan 8.270 nan 0.000 0.429 274 L N 0.297 121.370 121.223 -0.249 0.000 2.027 274 L HA -0.159 4.172 4.340 -0.014 0.000 0.206 274 L C 2.381 178.773 176.870 -0.797 0.000 1.074 274 L CA 1.751 56.215 54.840 -0.627 0.000 0.745 274 L CB -0.721 40.986 42.059 -0.585 0.000 0.898 274 L HN 0.115 nan 8.230 nan 0.000 0.433 275 R N -0.355 119.987 120.500 -0.263 0.000 2.081 275 R HA -0.218 4.114 4.340 -0.014 0.000 0.235 275 R C 2.230 178.447 176.300 -0.138 0.000 1.131 275 R CA 1.700 57.762 56.100 -0.063 0.000 0.960 275 R CB -0.197 30.169 30.300 0.111 0.000 0.856 275 R HN 0.460 nan 8.270 nan 0.000 0.436 276 E N -0.581 119.525 120.200 -0.157 0.000 2.065 276 E HA -0.221 4.121 4.350 -0.014 0.000 0.201 276 E C 1.548 178.020 176.600 -0.212 0.000 1.016 276 E CA 2.296 58.612 56.400 -0.140 0.000 0.818 276 E CB -0.091 29.539 29.700 -0.116 0.000 0.749 276 E HN 0.353 nan 8.360 nan 0.000 0.453 277 T N -0.044 114.272 114.554 -0.398 0.000 2.684 277 T HA -0.189 4.152 4.350 -0.014 0.000 0.267 277 T C 1.519 175.834 174.700 -0.642 0.000 1.036 277 T CA 1.669 63.423 62.100 -0.576 0.000 1.148 277 T CB -0.452 67.925 68.868 -0.819 0.000 0.863 277 T HN 0.268 nan 8.240 nan 0.000 0.436 278 Y N 0.554 120.558 120.300 -0.494 0.000 2.200 278 Y HA -0.052 4.489 4.550 -0.013 0.000 0.290 278 Y C 2.941 178.816 175.900 -0.043 0.000 1.137 278 Y CA -0.689 57.212 58.100 -0.332 0.000 1.163 278 Y CB -1.434 36.861 38.460 -0.275 0.000 0.988 278 Y HN 0.265 nan 8.280 nan 0.000 0.518 279 C N 0.200 119.559 119.300 0.098 0.000 2.425 279 C HA -0.173 4.279 4.460 -0.014 0.000 0.277 279 C C 2.837 177.920 174.990 0.154 0.000 1.280 279 C CA 1.319 60.406 59.018 0.115 0.000 1.744 279 C CB -0.865 26.910 27.740 0.060 0.000 1.989 279 C HN 0.559 nan 8.230 nan 0.000 0.491 280 K N -0.726 119.743 120.400 0.115 0.000 2.025 280 K HA -0.161 4.150 4.320 -0.014 0.000 0.207 280 K C 1.993 178.827 176.600 0.389 0.000 1.049 280 K CA 1.537 57.932 56.287 0.179 0.000 0.933 280 K CB -0.288 32.273 32.500 0.102 0.000 0.714 280 K HN 0.472 nan 8.250 nan 0.000 0.438 281 W N 0.908 122.338 121.300 0.217 0.000 2.317 281 W HA -0.150 4.502 4.660 -0.014 0.000 0.318 281 W C 2.457 179.130 176.519 0.256 0.000 1.227 281 W CA 1.579 59.099 57.345 0.292 0.000 1.269 281 W CB -1.132 28.481 29.460 0.255 0.000 1.155 281 W HN 0.302 nan 8.180 nan 0.000 0.484 282 A N -1.384 121.701 122.820 0.442 0.000 2.015 282 A HA -0.214 4.098 4.320 -0.014 0.000 0.219 282 A C 2.013 179.718 177.584 0.203 0.000 1.163 282 A CA 1.878 54.075 52.037 0.267 0.000 0.646 282 A CB -1.083 18.042 19.000 0.208 0.000 0.806 282 A HN 0.504 nan 8.150 nan 0.000 0.448 283 H N -0.265 118.882 119.070 0.128 0.000 2.372 283 H HA -0.066 4.482 4.556 -0.014 0.000 0.301 283 H C 0.921 176.245 175.328 -0.005 0.000 1.065 283 H CA 1.599 57.683 56.048 0.060 0.000 1.364 283 H CB -0.056 29.736 29.762 0.051 0.000 1.406 283 H HN 0.340 nan 8.280 nan 0.000 0.521 284 D N -0.273 120.147 120.400 0.033 0.000 2.234 284 D HA -0.007 4.625 4.640 -0.014 0.000 0.205 284 D C -0.119 175.745 176.300 -0.727 0.000 0.962 284 D CA 0.799 54.608 54.000 -0.318 0.000 0.855 284 D CB 0.110 40.737 40.800 -0.288 0.000 0.951 284 D HN 0.304 nan 8.370 nan 0.000 0.500 285 Y N -1.187 119.127 120.300 0.024 0.000 2.605 285 Y HA 0.345 4.887 4.550 -0.014 0.000 0.343 285 Y C -2.017 173.871 175.900 -0.021 0.000 1.036 285 Y CA -2.619 55.476 58.100 -0.009 0.000 1.065 285 Y CB 1.369 39.814 38.460 -0.024 0.000 1.288 285 Y HN -0.284 nan 8.280 nan 0.000 0.481 286 P HA 0.192 nan 4.420 nan 0.000 0.230 286 P C -0.568 176.729 177.300 -0.004 0.000 1.791 286 P CA 0.559 63.683 63.100 0.040 0.000 1.020 286 P CB -0.545 31.175 31.700 0.034 0.000 1.977 287 I N 2.408 122.991 120.570 0.022 0.000 2.291 287 I HA 0.022 4.184 4.170 -0.014 0.000 0.292 287 I C 1.735 177.795 176.117 -0.095 0.000 1.064 287 I CA -0.432 60.849 61.300 -0.032 0.000 1.269 287 I CB 1.527 39.562 38.000 0.057 0.000 1.418 287 I HN 0.015 nan 8.210 nan 0.000 0.485 288 V N 1.658 121.416 119.914 -0.260 0.000 3.650 288 V HA 0.239 4.351 4.120 -0.014 0.000 0.271 288 V C 0.619 176.595 176.094 -0.198 0.000 1.281 288 V CA 0.199 62.284 62.300 -0.358 0.000 1.120 288 V CB 0.381 31.604 31.823 -0.999 0.000 0.856 288 V HN 0.626 nan 8.190 nan 0.000 0.443 289 S N -0.231 115.366 115.700 -0.171 0.000 2.562 289 S HA 0.757 5.218 4.470 -0.014 0.000 0.274 289 S C -1.285 173.253 174.600 -0.103 0.000 1.160 289 S CA -0.521 57.639 58.200 -0.066 0.000 0.933 289 S CB 1.553 64.750 63.200 -0.006 0.000 1.100 289 S HN 0.340 nan 8.310 nan 0.000 0.468 290 I N 3.476 123.974 120.570 -0.120 0.000 2.468 290 I HA 0.416 4.578 4.170 -0.014 0.000 0.285 290 I C -0.235 175.743 176.117 -0.233 0.000 1.039 290 I CA -0.428 60.745 61.300 -0.211 0.000 1.074 290 I CB 1.875 39.688 38.000 -0.312 0.000 1.228 290 I HN 0.604 nan 8.210 nan 0.000 0.436 291 E N 5.875 125.942 120.200 -0.221 0.000 2.204 291 E HA 0.157 4.499 4.350 -0.014 0.000 0.276 291 E C -0.740 175.714 176.600 -0.244 0.000 0.974 291 E CA -0.461 55.839 56.400 -0.167 0.000 0.815 291 E CB 0.948 30.588 29.700 -0.099 0.000 1.119 291 E HN 0.501 nan 8.360 nan 0.000 0.393 292 D N 4.257 124.583 120.400 -0.124 0.000 2.740 292 D HA -0.150 4.482 4.640 -0.014 0.000 0.231 292 D C -1.783 174.200 176.300 -0.528 0.000 1.194 292 D CA 0.381 54.302 54.000 -0.131 0.000 0.673 292 D CB -0.450 40.323 40.800 -0.046 0.000 0.995 292 D HN 0.472 nan 8.370 nan 0.000 0.411 293 P HA -0.153 nan 4.420 nan 0.000 0.222 293 P C 0.207 176.771 177.300 -1.226 0.000 1.147 293 P CA 1.317 63.693 63.100 -1.207 0.000 0.790 293 P CB 0.271 31.117 31.700 -1.423 0.000 0.780 294 Y N -1.067 118.810 120.300 -0.705 0.000 2.662 294 Y HA 0.390 4.932 4.550 -0.014 0.000 0.335 294 Y C 0.556 176.420 175.900 -0.059 0.000 1.066 294 Y CA -1.453 56.437 58.100 -0.351 0.000 1.116 294 Y CB 0.006 38.269 38.460 -0.328 0.000 1.308 294 Y HN -0.311 nan 8.280 nan 0.000 0.502 295 D N 0.558 121.096 120.400 0.230 0.000 2.443 295 D HA -0.049 4.582 4.640 -0.014 0.000 0.234 295 D C 0.992 177.366 176.300 0.125 0.000 1.172 295 D CA 0.339 54.341 54.000 0.004 0.000 0.878 295 D CB 0.832 41.260 40.800 -0.619 0.000 1.204 295 D HN 0.624 nan 8.370 nan 0.000 0.453 296 Q N 1.115 120.962 119.800 0.079 0.000 2.364 296 Q HA -0.133 4.199 4.340 -0.014 0.000 0.207 296 Q C 0.076 176.067 176.000 -0.014 0.000 0.970 296 Q CA 0.973 56.811 55.803 0.058 0.000 0.888 296 Q CB 0.214 29.013 28.738 0.101 0.000 0.951 296 Q HN 0.443 nan 8.270 nan 0.000 0.469 297 D N 0.714 121.145 120.400 0.052 0.000 2.431 297 D HA 0.030 4.662 4.640 -0.014 0.000 0.213 297 D C -0.546 175.831 176.300 0.128 0.000 1.130 297 D CA 0.078 54.154 54.000 0.126 0.000 0.834 297 D CB 0.270 41.230 40.800 0.267 0.000 0.985 297 D HN 0.157 nan 8.370 nan 0.000 0.504 298 D N 0.150 120.581 120.400 0.050 0.000 2.551 298 D HA 0.025 4.656 4.640 -0.014 0.000 0.223 298 D C 0.842 177.233 176.300 0.152 0.000 1.144 298 D CA -0.306 53.758 54.000 0.107 0.000 1.025 298 D CB -0.510 40.329 40.800 0.065 0.000 1.085 298 D HN -0.014 nan 8.370 nan 0.000 0.506 299 F N 1.272 121.271 119.950 0.081 0.000 2.234 299 F HA -0.079 4.440 4.527 -0.013 0.000 0.299 299 F C 2.466 178.308 175.800 0.070 0.000 1.087 299 F CA 0.930 58.961 58.000 0.052 0.000 1.340 299 F CB -0.049 38.943 39.000 -0.014 0.000 1.031 299 F HN 0.408 nan 8.300 nan 0.000 0.500 300 A N 0.184 123.119 122.820 0.191 0.000 1.898 300 A HA -0.016 4.296 4.320 -0.014 0.000 0.216 300 A C 2.534 180.097 177.584 -0.036 0.000 1.181 300 A CA 1.624 53.706 52.037 0.075 0.000 0.620 300 A CB -1.528 17.497 19.000 0.042 0.000 0.819 300 A HN 0.383 nan 8.150 nan 0.000 0.442 301 G N -1.148 107.545 108.800 -0.178 0.000 2.421 301 G HA2 -0.188 3.764 3.960 -0.014 0.000 0.216 301 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.216 301 G C 1.408 176.032 174.900 -0.459 0.000 1.171 301 G CA 1.076 45.773 45.100 -0.672 0.000 0.775 301 G HN 0.393 nan 8.290 nan 0.000 0.543 302 F N 1.826 121.660 119.950 -0.193 0.000 2.065 302 F HA -0.076 4.444 4.527 -0.012 0.000 0.298 302 F C 3.117 178.908 175.800 -0.014 0.000 1.112 302 F CA 1.470 59.471 58.000 0.002 0.000 1.212 302 F CB -0.314 38.643 39.000 -0.072 0.000 0.975 302 F HN 0.243 nan 8.300 nan 0.000 0.476 303 A N 0.076 123.012 122.820 0.194 0.000 1.908 303 A HA -0.135 4.176 4.320 -0.014 0.000 0.218 303 A C 2.528 180.153 177.584 0.067 0.000 1.181 303 A CA 1.903 54.010 52.037 0.117 0.000 0.627 303 A CB -1.702 17.362 19.000 0.107 0.000 0.818 303 A HN 0.446 nan 8.150 nan 0.000 0.445 304 G N -0.187 108.630 108.800 0.030 0.000 2.476 304 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.218 304 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.218 304 G C 1.486 176.417 174.900 0.052 0.000 1.164 304 G CA 1.364 46.475 45.100 0.018 0.000 0.768 304 G HN 0.468 nan 8.290 nan 0.000 0.560 305 I N 0.836 121.458 120.570 0.087 0.000 2.353 305 I HA -0.010 4.152 4.170 -0.014 0.000 0.248 305 I C 2.823 178.973 176.117 0.054 0.000 1.119 305 I CA 1.516 62.880 61.300 0.107 0.000 1.417 305 I CB -0.532 37.577 38.000 0.181 0.000 1.078 305 I HN 0.106 nan 8.210 nan 0.000 0.421 306 T N 0.195 114.778 114.554 0.048 0.000 2.684 306 T HA -0.244 4.097 4.350 -0.014 0.000 0.267 306 T C 1.774 176.491 174.700 0.030 0.000 1.036 306 T CA 1.914 64.029 62.100 0.025 0.000 1.148 306 T CB -0.234 68.648 68.868 0.023 0.000 0.863 306 T HN 0.394 nan 8.240 nan 0.000 0.436 307 E N 1.413 121.636 120.200 0.040 0.000 2.047 307 E HA -0.002 4.339 4.350 -0.014 0.000 0.191 307 E C 2.214 178.839 176.600 0.043 0.000 0.987 307 E CA 1.388 57.812 56.400 0.040 0.000 0.799 307 E CB -0.588 29.135 29.700 0.039 0.000 0.752 307 E HN 0.415 nan 8.360 nan 0.000 0.449 308 A N 0.086 122.935 122.820 0.048 0.000 2.015 308 A HA -0.035 4.277 4.320 -0.014 0.000 0.219 308 A C 1.956 179.574 177.584 0.058 0.000 1.163 308 A CA 1.206 53.274 52.037 0.052 0.000 0.646 308 A CB -0.317 18.718 19.000 0.058 0.000 0.806 308 A HN 0.341 nan 8.150 nan 0.000 0.448 309 L N -1.010 120.247 121.223 0.056 0.000 2.728 309 L HA 0.159 4.491 4.340 -0.014 0.000 0.238 309 L C 0.632 177.535 176.870 0.057 0.000 1.143 309 L CA -0.324 54.551 54.840 0.059 0.000 0.937 309 L CB -0.024 42.069 42.059 0.055 0.000 1.225 309 L HN 0.192 nan 8.230 nan 0.000 0.507 310 K N 1.121 121.551 120.400 0.050 0.000 2.504 310 K HA 0.036 4.348 4.320 -0.014 0.000 0.278 310 K C 1.273 177.912 176.600 0.064 0.000 1.025 310 K CA 1.138 57.456 56.287 0.051 0.000 1.093 310 K CB 0.260 32.787 32.500 0.045 0.000 0.873 310 K HN 0.310 nan 8.250 nan 0.000 0.483 311 G N 3.354 112.201 108.800 0.079 0.000 2.205 311 G HA2 -0.311 3.641 3.960 -0.014 0.000 0.261 311 G HA3 -0.311 3.641 3.960 -0.014 0.000 0.261 311 G C 0.718 175.683 174.900 0.109 0.000 0.980 311 G CA 0.768 45.923 45.100 0.092 0.000 0.632 311 G HN 0.699 nan 8.290 nan 0.000 0.533 312 K N -1.030 119.432 120.400 0.102 0.000 2.362 312 K HA 0.206 4.518 4.320 -0.014 0.000 0.203 312 K C 0.104 176.765 176.600 0.102 0.000 1.198 312 K CA 1.051 57.396 56.287 0.098 0.000 0.908 312 K CB 0.817 33.365 32.500 0.079 0.000 1.236 312 K HN 0.250 nan 8.250 nan 0.000 0.487 313 T N 3.112 117.722 114.554 0.092 0.000 2.965 313 T HA 0.121 4.462 4.350 -0.014 0.000 0.306 313 T C -0.874 173.868 174.700 0.070 0.000 0.991 313 T CA -0.780 61.363 62.100 0.072 0.000 1.001 313 T CB 1.731 70.623 68.868 0.040 0.000 0.984 313 T HN 0.144 nan 8.240 nan 0.000 0.446 314 Q N 3.176 123.045 119.800 0.115 0.000 2.392 314 Q HA 0.402 4.734 4.340 -0.014 0.000 0.262 314 Q C -0.652 175.338 176.000 -0.017 0.000 1.003 314 Q CA -0.379 55.459 55.803 0.057 0.000 0.888 314 Q CB 0.630 29.420 28.738 0.086 0.000 1.260 314 Q HN 0.396 nan 8.270 nan 0.000 0.435 315 I N 3.248 123.775 120.570 -0.071 0.000 2.362 315 I HA 0.257 4.418 4.170 -0.014 0.000 0.289 315 I C -0.579 175.478 176.117 -0.100 0.000 0.994 315 I CA -0.892 60.355 61.300 -0.089 0.000 1.158 315 I CB 1.400 39.362 38.000 -0.064 0.000 1.315 315 I HN 0.537 nan 8.210 nan 0.000 0.451 316 V N 5.423 125.302 119.914 -0.058 0.000 2.370 316 V HA 0.553 4.665 4.120 -0.014 0.000 0.283 316 V C 0.842 176.963 176.094 0.045 0.000 1.023 316 V CA -0.752 61.521 62.300 -0.046 0.000 0.857 316 V CB 1.408 33.210 31.823 -0.034 0.000 0.985 316 V HN 0.887 nan 8.190 nan 0.000 0.443 317 G N 2.162 110.951 108.800 -0.018 0.000 2.380 317 G HA2 0.399 4.351 3.960 -0.014 0.000 0.262 317 G HA3 0.399 4.351 3.960 -0.014 0.000 0.262 317 G C 0.012 174.922 174.900 0.018 0.000 1.243 317 G CA 0.102 45.181 45.100 -0.035 0.000 0.865 317 G HN 0.832 nan 8.290 nan 0.000 0.513 318 D N 0.254 120.671 120.400 0.029 0.000 3.106 318 D HA -0.023 4.609 4.640 -0.014 0.000 0.216 318 D C 1.432 177.751 176.300 0.031 0.000 1.540 318 D CA 0.166 54.186 54.000 0.034 0.000 1.389 318 D CB 0.074 40.894 40.800 0.033 0.000 1.080 318 D HN 0.181 nan 8.370 nan 0.000 0.270 319 D N 0.426 120.849 120.400 0.039 0.000 2.218 319 D HA -0.094 4.538 4.640 -0.014 0.000 0.204 319 D C 2.103 178.419 176.300 0.027 0.000 0.976 319 D CA 0.392 54.422 54.000 0.050 0.000 0.853 319 D CB -0.066 40.769 40.800 0.058 0.000 0.939 319 D HN 0.202 nan 8.370 nan 0.000 0.481 320 L N 0.832 121.997 121.223 -0.096 0.000 2.046 320 L HA -0.153 4.179 4.340 -0.014 0.000 0.208 320 L C 2.142 178.903 176.870 -0.181 0.000 1.077 320 L CA 2.010 56.649 54.840 -0.335 0.000 0.747 320 L CB -0.611 40.911 42.059 -0.896 0.000 0.896 320 L HN 0.097 nan 8.230 nan 0.000 0.432 321 T N -4.146 110.360 114.554 -0.080 0.000 2.990 321 T HA 0.111 4.453 4.350 -0.014 0.000 0.249 321 T C 0.996 175.719 174.700 0.039 0.000 1.039 321 T CA 0.390 62.496 62.100 0.010 0.000 1.036 321 T CB -0.614 68.309 68.868 0.091 0.000 0.994 321 T HN 0.535 nan 8.240 nan 0.000 0.489 322 V N 0.913 120.857 119.914 0.050 0.000 4.842 322 V HA -0.271 3.841 4.120 -0.014 0.000 0.241 322 V C 0.430 176.552 176.094 0.047 0.000 0.638 322 V CA 0.856 63.193 62.300 0.062 0.000 0.729 322 V CB -3.488 28.396 31.823 0.102 0.000 0.619 322 V HN 0.755 nan 8.190 nan 0.000 0.925 323 T N -1.323 113.258 114.554 0.044 0.000 3.996 323 T HA -0.265 4.077 4.350 -0.014 0.000 0.348 323 T C 0.217 174.924 174.700 0.011 0.000 0.757 323 T CA 1.557 63.675 62.100 0.030 0.000 1.898 323 T CB -1.613 67.272 68.868 0.029 0.000 1.861 323 T HN 1.387 nan 8.240 nan 0.000 0.821 324 N N 0.815 119.519 118.700 0.007 0.000 2.442 324 N HA 0.267 4.998 4.740 -0.014 0.000 0.274 324 N C 1.229 176.721 175.510 -0.030 0.000 1.002 324 N CA 0.261 53.307 53.050 -0.006 0.000 0.910 324 N CB 1.847 40.340 38.487 0.009 0.000 1.244 324 N HN 0.294 nan 8.380 nan 0.000 0.492 325 T N 0.648 115.174 114.554 -0.047 0.000 2.778 325 T HA -0.130 4.212 4.350 -0.014 0.000 0.269 325 T C 1.165 175.824 174.700 -0.068 0.000 1.050 325 T CA 1.052 63.108 62.100 -0.073 0.000 1.137 325 T CB 0.062 68.884 68.868 -0.076 0.000 0.860 325 T HN 0.383 nan 8.240 nan 0.000 0.468 326 E N 1.127 121.294 120.200 -0.054 0.000 2.077 326 E HA -0.036 4.306 4.350 -0.014 0.000 0.193 326 E C 2.612 179.176 176.600 -0.060 0.000 0.989 326 E CA 0.841 57.205 56.400 -0.059 0.000 0.800 326 E CB -0.245 29.422 29.700 -0.056 0.000 0.746 326 E HN 0.469 nan 8.360 nan 0.000 0.452 327 R N 0.306 120.779 120.500 -0.044 0.000 2.090 327 R HA 0.040 4.372 4.340 -0.014 0.000 0.228 327 R C 2.568 178.903 176.300 0.059 0.000 1.110 327 R CA 0.476 56.572 56.100 -0.007 0.000 0.973 327 R CB -0.679 29.612 30.300 -0.015 0.000 0.869 327 R HN 0.267 nan 8.270 nan 0.000 0.440 328 I N 1.140 121.720 120.570 0.016 0.000 2.226 328 I HA -0.286 3.876 4.170 -0.014 0.000 0.245 328 I C 2.236 178.337 176.117 -0.026 0.000 1.100 328 I CA 1.454 62.752 61.300 -0.004 0.000 1.374 328 I CB -0.218 37.682 38.000 -0.167 0.000 1.057 328 I HN 0.115 nan 8.210 nan 0.000 0.413 329 K N 0.358 120.723 120.400 -0.059 0.000 2.097 329 K HA -0.144 4.168 4.320 -0.014 0.000 0.206 329 K C 2.148 178.731 176.600 -0.028 0.000 1.049 329 K CA 1.448 57.699 56.287 -0.060 0.000 0.933 329 K CB -0.155 32.300 32.500 -0.075 0.000 0.717 329 K HN 0.291 nan 8.250 nan 0.000 0.442 330 M N 0.275 119.852 119.600 -0.039 0.000 2.117 330 M HA -0.140 4.332 4.480 -0.014 0.000 0.262 330 M C 2.448 178.760 176.300 0.020 0.000 1.065 330 M CA 1.619 56.842 55.300 -0.128 0.000 1.114 330 M CB -0.371 32.037 32.600 -0.320 0.000 1.361 330 M HN 0.182 nan 8.290 nan 0.000 0.408 331 A N 0.766 123.759 122.820 0.288 0.000 1.902 331 A HA -0.143 4.168 4.320 -0.014 0.000 0.217 331 A C 2.110 179.913 177.584 0.365 0.000 1.181 331 A CA 1.576 53.862 52.037 0.416 0.000 0.623 331 A CB -0.947 18.313 19.000 0.433 0.000 0.818 331 A HN 0.446 nan 8.150 nan 0.000 0.443 332 I N -0.619 120.156 120.570 0.342 0.000 2.127 332 I HA -0.275 3.887 4.170 -0.014 0.000 0.241 332 I C 2.597 178.808 176.117 0.156 0.000 1.075 332 I CA 1.795 63.266 61.300 0.284 0.000 1.334 332 I CB -0.365 37.694 38.000 0.099 0.000 1.040 332 I HN 0.482 nan 8.210 nan 0.000 0.405 333 E N 1.380 121.625 120.200 0.075 0.000 2.130 333 E HA -0.268 4.073 4.350 -0.014 0.000 0.196 333 E C 1.685 178.308 176.600 0.039 0.000 0.998 333 E CA 1.482 57.898 56.400 0.026 0.000 0.806 333 E CB 0.088 29.768 29.700 -0.033 0.000 0.738 333 E HN 0.443 nan 8.360 nan 0.000 0.459 334 K N -0.018 120.422 120.400 0.068 0.000 2.374 334 K HA 0.084 4.396 4.320 -0.014 0.000 0.196 334 K C -0.169 176.501 176.600 0.116 0.000 1.023 334 K CA -0.039 56.297 56.287 0.081 0.000 1.103 334 K CB 0.416 32.971 32.500 0.092 0.000 0.848 334 K HN 0.005 nan 8.250 nan 0.000 0.528 335 K N -0.237 120.242 120.400 0.132 0.000 3.156 335 K HA -0.266 4.046 4.320 -0.014 0.000 0.266 335 K C 0.644 177.304 176.600 0.099 0.000 0.966 335 K CA 0.258 56.618 56.287 0.121 0.000 0.719 335 K CB -1.465 31.088 32.500 0.089 0.000 1.333 335 K HN 0.328 nan 8.250 nan 0.000 0.468 336 A N -0.388 122.508 122.820 0.128 0.000 2.016 336 A HA 0.030 4.342 4.320 -0.014 0.000 0.217 336 A C 1.099 178.712 177.584 0.048 0.000 1.162 336 A CA 1.268 53.376 52.037 0.119 0.000 0.662 336 A CB -0.200 18.870 19.000 0.117 0.000 0.812 336 A HN 0.848 nan 8.150 nan 0.000 0.450 337 C N -3.383 115.820 119.300 -0.162 0.000 3.295 337 C HA 0.706 5.158 4.460 -0.014 0.000 0.341 337 C C -0.590 173.886 174.990 -0.857 0.000 1.418 337 C CA -0.296 58.505 59.018 -0.362 0.000 1.240 337 C CB 1.222 28.739 27.740 -0.371 0.000 1.562 337 C HN 0.473 nan 8.230 nan 0.000 0.457 338 N N -0.120 118.076 118.700 -0.840 0.000 2.232 338 N HA 0.369 5.101 4.740 -0.014 0.000 0.240 338 N C -0.624 174.497 175.510 -0.647 0.000 1.307 338 N CA 0.217 52.666 53.050 -1.001 0.000 0.859 338 N CB 0.680 38.946 38.487 -0.368 0.000 1.260 338 N HN 0.945 nan 8.380 nan 0.000 0.501 339 S N 0.309 115.655 115.700 -0.589 0.000 2.546 339 S HA 0.592 5.053 4.470 -0.014 0.000 0.272 339 S C -1.940 172.666 174.600 0.009 0.000 1.140 339 S CA -0.781 57.339 58.200 -0.134 0.000 0.920 339 S CB 0.840 63.972 63.200 -0.112 0.000 1.083 339 S HN 0.244 nan 8.310 nan 0.000 0.476 340 L N 4.734 126.122 121.223 0.275 0.000 2.282 340 L HA 0.671 5.003 4.340 -0.014 0.000 0.288 340 L C -0.928 176.008 176.870 0.110 0.000 1.033 340 L CA -0.520 54.486 54.840 0.277 0.000 0.807 340 L CB 1.161 43.408 42.059 0.314 0.000 1.209 340 L HN 0.721 nan 8.230 nan 0.000 0.423 341 L N 6.086 127.357 121.223 0.079 0.000 2.325 341 L HA 0.348 4.680 4.340 -0.014 0.000 0.284 341 L C -0.605 176.300 176.870 0.057 0.000 1.089 341 L CA 0.357 55.227 54.840 0.050 0.000 0.836 341 L CB 0.558 42.642 42.059 0.041 0.000 1.184 341 L HN 0.679 nan 8.230 nan 0.000 0.444 342 L N 6.185 127.437 121.223 0.047 0.000 2.257 342 L HA 0.410 4.742 4.340 -0.014 0.000 0.290 342 L C -0.594 176.306 176.870 0.050 0.000 1.044 342 L CA -0.341 54.526 54.840 0.046 0.000 0.810 342 L CB 0.153 42.235 42.059 0.037 0.000 1.193 342 L HN 0.615 nan 8.230 nan 0.000 0.425 343 K N 6.215 126.643 120.400 0.046 0.000 2.559 343 K HA 0.241 4.553 4.320 -0.014 0.000 0.249 343 K C 1.117 177.735 176.600 0.029 0.000 0.958 343 K CA -0.388 55.926 56.287 0.046 0.000 0.901 343 K CB 1.490 34.017 32.500 0.045 0.000 1.124 343 K HN 0.693 nan 8.250 nan 0.000 0.437 344 I N 0.365 120.951 120.570 0.025 0.000 2.248 344 I HA -0.304 3.857 4.170 -0.014 0.000 0.248 344 I C 1.637 177.743 176.117 -0.018 0.000 1.107 344 I CA 1.483 62.781 61.300 -0.003 0.000 1.373 344 I CB -0.254 37.723 38.000 -0.038 0.000 1.055 344 I HN 0.541 nan 8.210 nan 0.000 0.418 345 N N 1.488 120.180 118.700 -0.013 0.000 2.461 345 N HA -0.127 4.605 4.740 -0.014 0.000 0.188 345 N C 1.497 177.007 175.510 -0.001 0.000 1.134 345 N CA 0.587 53.627 53.050 -0.016 0.000 0.878 345 N CB -0.169 38.306 38.487 -0.020 0.000 0.972 345 N HN 0.635 nan 8.380 nan 0.000 0.456 346 Q N -0.450 119.357 119.800 0.011 0.000 2.311 346 Q HA 0.087 4.418 4.340 -0.014 0.000 0.203 346 Q C 1.050 177.063 176.000 0.022 0.000 0.954 346 Q CA 0.672 56.488 55.803 0.022 0.000 0.885 346 Q CB 0.305 29.063 28.738 0.033 0.000 0.963 346 Q HN 0.344 nan 8.270 nan 0.000 0.471 347 I N -2.361 118.215 120.570 0.010 0.000 3.812 347 I HA 0.222 4.384 4.170 -0.014 0.000 0.292 347 I C 1.073 177.188 176.117 -0.004 0.000 1.206 347 I CA 1.312 62.616 61.300 0.006 0.000 1.370 347 I CB 1.094 39.096 38.000 0.004 0.000 1.328 347 I HN 0.152 nan 8.210 nan 0.000 0.453 348 G N 0.508 109.299 108.800 -0.015 0.000 2.201 348 G HA2 -0.174 3.778 3.960 -0.014 0.000 0.212 348 G HA3 -0.174 3.778 3.960 -0.014 0.000 0.212 348 G C 0.470 175.350 174.900 -0.034 0.000 0.994 348 G CA 0.324 45.409 45.100 -0.025 0.000 0.644 348 G HN 0.753 nan 8.290 nan 0.000 0.508 349 T N -1.915 112.621 114.554 -0.030 0.000 2.906 349 T HA 0.706 5.048 4.350 -0.014 0.000 0.295 349 T C 1.293 175.977 174.700 -0.027 0.000 1.061 349 T CA -0.421 61.660 62.100 -0.032 0.000 1.000 349 T CB 1.696 70.553 68.868 -0.019 0.000 1.103 349 T HN 0.082 nan 8.240 nan 0.000 0.486 350 I N 1.402 121.956 120.570 -0.026 0.000 2.226 350 I HA -0.132 4.030 4.170 -0.014 0.000 0.245 350 I C 2.648 178.776 176.117 0.018 0.000 1.100 350 I CA 1.275 62.583 61.300 0.013 0.000 1.374 350 I CB -1.780 36.256 38.000 0.060 0.000 1.057 350 I HN 0.733 nan 8.210 nan 0.000 0.413 351 S N 0.471 116.175 115.700 0.007 0.000 2.368 351 S HA -0.190 4.271 4.470 -0.014 0.000 0.225 351 S C 1.874 176.467 174.600 -0.012 0.000 1.030 351 S CA 1.299 59.496 58.200 -0.004 0.000 0.999 351 S CB -0.220 62.976 63.200 -0.007 0.000 0.844 351 S HN 0.516 nan 8.310 nan 0.000 0.459 352 E N 1.165 121.358 120.200 -0.012 0.000 2.106 352 E HA -0.028 4.314 4.350 -0.014 0.000 0.192 352 E C 2.356 178.946 176.600 -0.016 0.000 0.984 352 E CA 0.857 57.247 56.400 -0.017 0.000 0.806 352 E CB -0.239 29.452 29.700 -0.015 0.000 0.750 352 E HN 0.499 nan 8.360 nan 0.000 0.458 353 A N 1.217 124.034 122.820 -0.005 0.000 1.902 353 A HA -0.181 4.131 4.320 -0.014 0.000 0.217 353 A C 2.171 179.755 177.584 -0.001 0.000 1.181 353 A CA 1.103 53.142 52.037 0.003 0.000 0.623 353 A CB -0.586 18.426 19.000 0.019 0.000 0.818 353 A HN 0.138 nan 8.150 nan 0.000 0.443 354 I N -0.250 120.320 120.570 0.000 0.000 2.179 354 I HA -0.286 3.876 4.170 -0.014 0.000 0.242 354 I C 2.999 179.096 176.117 -0.033 0.000 1.088 354 I CA 1.019 62.312 61.300 -0.012 0.000 1.357 354 I CB -0.422 37.569 38.000 -0.015 0.000 1.051 354 I HN 0.362 nan 8.210 nan 0.000 0.409 355 A N 0.281 123.078 122.820 -0.037 0.000 1.917 355 A HA -0.243 4.069 4.320 -0.014 0.000 0.219 355 A C 2.496 180.039 177.584 -0.069 0.000 1.182 355 A CA 2.451 54.456 52.037 -0.052 0.000 0.633 355 A CB -0.835 18.137 19.000 -0.048 0.000 0.819 355 A HN 0.408 nan 8.150 nan 0.000 0.448 356 S N -0.611 115.053 115.700 -0.060 0.000 2.356 356 S HA -0.164 4.298 4.470 -0.014 0.000 0.223 356 S C 2.356 176.900 174.600 -0.093 0.000 1.032 356 S CA 1.499 59.652 58.200 -0.079 0.000 1.005 356 S CB -0.449 62.724 63.200 -0.045 0.000 0.867 356 S HN 0.718 nan 8.310 nan 0.000 0.449 357 S N 1.195 116.861 115.700 -0.056 0.000 2.359 357 S HA -0.159 4.302 4.470 -0.014 0.000 0.224 357 S C 1.835 176.391 174.600 -0.074 0.000 1.035 357 S CA 1.435 59.607 58.200 -0.047 0.000 1.018 357 S CB -0.267 62.920 63.200 -0.023 0.000 0.876 357 S HN 0.444 nan 8.310 nan 0.000 0.448 358 K N 0.276 120.632 120.400 -0.075 0.000 2.063 358 K HA -0.097 4.215 4.320 -0.014 0.000 0.208 358 K C 2.112 178.641 176.600 -0.119 0.000 1.048 358 K CA 1.482 57.719 56.287 -0.082 0.000 0.928 358 K CB -0.429 32.029 32.500 -0.070 0.000 0.713 358 K HN 0.327 nan 8.250 nan 0.000 0.442 359 L N 1.179 122.311 121.223 -0.152 0.000 2.017 359 L HA -0.205 4.127 4.340 -0.014 0.000 0.208 359 L C 2.085 178.752 176.870 -0.340 0.000 1.073 359 L CA 1.747 56.458 54.840 -0.214 0.000 0.745 359 L CB -0.557 41.371 42.059 -0.218 0.000 0.894 359 L HN 0.210 nan 8.230 nan 0.000 0.432 360 C N -0.469 118.590 119.300 -0.402 0.000 2.432 360 C HA -0.188 4.264 4.460 -0.014 0.000 0.277 360 C C 2.764 177.582 174.990 -0.287 0.000 1.249 360 C CA 1.329 59.989 59.018 -0.597 0.000 1.725 360 C CB -0.912 26.611 27.740 -0.361 0.000 2.028 360 C HN 0.594 nan 8.230 nan 0.000 0.477 361 M N 0.430 119.957 119.600 -0.121 0.000 2.159 361 M HA -0.165 4.306 4.480 -0.014 0.000 0.263 361 M C 2.050 178.322 176.300 -0.047 0.000 1.063 361 M CA 1.675 56.955 55.300 -0.033 0.000 1.110 361 M CB -0.671 31.915 32.600 -0.022 0.000 1.374 361 M HN 0.473 nan 8.290 nan 0.000 0.411 362 E N 0.365 120.511 120.200 -0.090 0.000 2.265 362 E HA -0.149 4.193 4.350 -0.014 0.000 0.196 362 E C 0.641 177.197 176.600 -0.073 0.000 0.996 362 E CA 0.868 57.222 56.400 -0.077 0.000 0.832 362 E CB -0.246 29.401 29.700 -0.088 0.000 0.756 362 E HN 0.555 nan 8.360 nan 0.000 0.491 363 N N -0.877 117.750 118.700 -0.122 0.000 2.251 363 N HA 0.135 4.867 4.740 -0.014 0.000 0.217 363 N C 0.300 175.864 175.510 0.090 0.000 1.124 363 N CA 0.438 53.445 53.050 -0.071 0.000 0.843 363 N CB 1.495 39.862 38.487 -0.200 0.000 1.024 363 N HN 0.177 nan 8.380 nan 0.000 0.501 364 G N -0.604 108.257 108.800 0.102 0.000 2.159 364 G HA2 -0.237 3.714 3.960 -0.014 0.000 0.256 364 G HA3 -0.237 3.714 3.960 -0.014 0.000 0.256 364 G C -0.417 174.673 174.900 0.317 0.000 0.977 364 G CA -0.381 44.828 45.100 0.181 0.000 0.652 364 G HN 0.171 nan 8.290 nan 0.000 0.531 365 W N 1.764 123.072 121.300 0.014 0.000 2.215 365 W HA 0.677 5.331 4.660 -0.009 0.000 0.342 365 W C 1.150 177.677 176.519 0.013 0.000 1.237 365 W CA -0.639 56.715 57.345 0.014 0.000 1.283 365 W CB 0.611 30.070 29.460 -0.001 0.000 1.131 365 W HN 0.520 nan 8.180 nan 0.000 0.606 366 S N 0.248 116.083 115.700 0.225 0.000 2.669 366 S HA 0.759 5.221 4.470 -0.014 0.000 0.270 366 S C -0.836 173.808 174.600 0.074 0.000 1.225 366 S CA -0.836 57.413 58.200 0.083 0.000 0.991 366 S CB 1.418 64.499 63.200 -0.199 0.000 0.987 366 S HN 0.221 nan 8.310 nan 0.000 0.552 367 V N 1.900 121.805 119.914 -0.016 0.000 2.525 367 V HA 0.445 4.557 4.120 -0.014 0.000 0.299 367 V C -0.630 175.416 176.094 -0.081 0.000 1.034 367 V CA -0.516 61.782 62.300 -0.002 0.000 0.863 367 V CB 1.554 33.389 31.823 0.020 0.000 0.999 367 V HN 1.003 nan 8.190 nan 0.000 0.423 368 M N 5.940 125.501 119.600 -0.064 0.000 2.044 368 M HA 0.539 5.010 4.480 -0.014 0.000 0.333 368 M C -1.029 175.253 176.300 -0.030 0.000 1.004 368 M CA -0.428 54.825 55.300 -0.079 0.000 0.954 368 M CB 1.213 33.771 32.600 -0.070 0.000 1.468 368 M HN 0.464 nan 8.290 nan 0.000 0.414 369 V N 3.624 123.518 119.914 -0.033 0.000 2.655 369 V HA 0.228 4.340 4.120 -0.014 0.000 0.300 369 V C 0.235 176.326 176.094 -0.005 0.000 1.044 369 V CA 0.145 62.442 62.300 -0.004 0.000 1.095 369 V CB 1.257 33.076 31.823 -0.006 0.000 0.952 369 V HN 0.898 nan 8.190 nan 0.000 0.485 370 S N 2.717 118.440 115.700 0.038 0.000 2.548 370 S HA 0.523 4.985 4.470 -0.014 0.000 0.286 370 S C -0.377 174.322 174.600 0.165 0.000 1.098 370 S CA -0.858 57.391 58.200 0.082 0.000 0.930 370 S CB 0.999 64.271 63.200 0.120 0.000 1.070 370 S HN 0.984 nan 8.310 nan 0.000 0.480 371 H N 2.007 121.091 119.070 0.022 0.000 2.430 371 H HA 0.608 5.156 4.556 -0.014 0.000 0.359 371 H C -0.018 175.325 175.328 0.024 0.000 1.672 371 H CA -0.996 55.069 56.048 0.028 0.000 1.445 371 H CB 0.378 30.157 29.762 0.029 0.000 1.642 371 H HN 0.295 nan 8.280 nan 0.000 0.593 372 R N -0.169 120.313 120.500 -0.030 0.000 2.758 372 R HA 0.109 4.441 4.340 -0.014 0.000 0.265 372 R C 1.264 177.349 176.300 -0.358 0.000 1.016 372 R CA -0.242 55.757 56.100 -0.169 0.000 1.040 372 R CB 1.350 31.612 30.300 -0.063 0.000 1.152 372 R HN 0.919 nan 8.270 nan 0.000 0.503 373 S N -0.677 114.866 115.700 -0.262 0.000 2.423 373 S HA -0.038 4.424 4.470 -0.014 0.000 0.231 373 S C 1.054 175.586 174.600 -0.114 0.000 1.014 373 S CA 0.646 58.718 58.200 -0.213 0.000 0.965 373 S CB -0.091 63.054 63.200 -0.092 0.000 0.785 373 S HN 0.678 nan 8.310 nan 0.000 0.495 374 G N 1.636 110.389 108.800 -0.078 0.000 2.404 374 G HA2 0.534 4.486 3.960 -0.014 0.000 0.316 374 G HA3 0.534 4.486 3.960 -0.014 0.000 0.316 374 G C -0.447 174.432 174.900 -0.035 0.000 1.074 374 G CA -0.430 44.645 45.100 -0.042 0.000 0.989 374 G HN 0.137 nan 8.290 nan 0.000 0.430 375 E N 0.425 120.616 120.200 -0.015 0.000 2.334 375 E HA 0.679 5.020 4.350 -0.014 0.000 0.256 375 E C 0.372 176.984 176.600 0.019 0.000 0.958 375 E CA -0.428 55.980 56.400 0.015 0.000 0.821 375 E CB 2.191 31.922 29.700 0.052 0.000 1.269 375 E HN 0.574 nan 8.360 nan 0.000 0.413 376 T N -2.850 111.724 114.554 0.033 0.000 2.742 376 T HA 0.210 4.552 4.350 -0.014 0.000 0.282 376 T C 0.811 175.538 174.700 0.046 0.000 1.025 376 T CA -0.637 61.481 62.100 0.031 0.000 1.020 376 T CB 0.937 69.818 68.868 0.022 0.000 1.317 376 T HN 0.403 nan 8.240 nan 0.000 0.538 377 E N 0.297 120.522 120.200 0.042 0.000 2.515 377 E HA -0.066 4.276 4.350 -0.014 0.000 0.201 377 E C 0.116 176.751 176.600 0.060 0.000 1.071 377 E CA 0.264 56.694 56.400 0.049 0.000 0.880 377 E CB -0.771 28.954 29.700 0.042 0.000 0.828 377 E HN 0.786 nan 8.360 nan 0.000 0.540 378 D N 1.477 121.917 120.400 0.066 0.000 2.488 378 D HA -0.056 4.576 4.640 -0.014 0.000 0.238 378 D C 0.589 176.952 176.300 0.104 0.000 1.138 378 D CA 1.224 55.278 54.000 0.089 0.000 0.873 378 D CB 0.840 41.693 40.800 0.088 0.000 1.183 378 D HN 0.119 nan 8.370 nan 0.000 0.458 379 T N 0.444 115.069 114.554 0.119 0.000 3.182 379 T HA 0.016 4.358 4.350 -0.014 0.000 0.277 379 T C 1.433 176.204 174.700 0.118 0.000 1.013 379 T CA -0.504 61.656 62.100 0.100 0.000 0.900 379 T CB -0.602 68.304 68.868 0.064 0.000 1.098 379 T HN 0.504 nan 8.240 nan 0.000 0.543 380 Y N 3.156 123.482 120.300 0.043 0.000 2.102 380 Y HA -0.235 4.306 4.550 -0.014 0.000 0.280 380 Y C 1.986 177.907 175.900 0.035 0.000 1.178 380 Y CA 2.261 60.389 58.100 0.045 0.000 1.146 380 Y CB -0.348 38.139 38.460 0.045 0.000 0.968 380 Y HN 0.505 nan 8.280 nan 0.000 0.504 381 I N -1.845 118.857 120.570 0.220 0.000 2.614 381 I HA -0.113 4.049 4.170 -0.014 0.000 0.258 381 I C 2.339 178.462 176.117 0.010 0.000 1.189 381 I CA 1.302 62.681 61.300 0.132 0.000 1.462 381 I CB -0.905 37.165 38.000 0.117 0.000 1.092 381 I HN 0.177 nan 8.210 nan 0.000 0.442 382 A N 2.033 124.841 122.820 -0.020 0.000 1.858 382 A HA -0.235 4.076 4.320 -0.014 0.000 0.216 382 A C 1.822 179.336 177.584 -0.117 0.000 1.190 382 A CA 2.386 54.369 52.037 -0.090 0.000 0.617 382 A CB -0.991 17.958 19.000 -0.085 0.000 0.827 382 A HN 0.503 nan 8.150 nan 0.000 0.443 383 D N -0.642 119.694 120.400 -0.106 0.000 2.117 383 D HA -0.130 4.502 4.640 -0.014 0.000 0.197 383 D C 1.805 178.047 176.300 -0.097 0.000 0.987 383 D CA 1.252 55.203 54.000 -0.082 0.000 0.829 383 D CB -0.214 40.513 40.800 -0.122 0.000 0.961 383 D HN 0.314 nan 8.370 nan 0.000 0.460 384 L N 0.358 121.492 121.223 -0.147 0.000 2.012 384 L HA -0.128 4.204 4.340 -0.014 0.000 0.210 384 L C 2.185 179.037 176.870 -0.030 0.000 1.073 384 L CA 1.388 56.192 54.840 -0.060 0.000 0.748 384 L CB -0.668 41.430 42.059 0.065 0.000 0.891 384 L HN 0.031 nan 8.230 nan 0.000 0.431 385 V N -1.272 118.615 119.914 -0.044 0.000 2.407 385 V HA -0.226 3.885 4.120 -0.014 0.000 0.248 385 V C 2.406 178.455 176.094 -0.075 0.000 1.055 385 V CA 1.833 64.099 62.300 -0.057 0.000 1.049 385 V CB 0.011 31.791 31.823 -0.073 0.000 0.662 385 V HN 0.346 nan 8.190 nan 0.000 0.455 386 V N 0.509 120.362 119.914 -0.102 0.000 2.358 386 V HA -0.192 3.920 4.120 -0.014 0.000 0.246 386 V C 2.807 178.877 176.094 -0.040 0.000 1.047 386 V CA 1.990 64.219 62.300 -0.118 0.000 1.035 386 V CB -1.286 30.389 31.823 -0.246 0.000 0.658 386 V HN 0.629 nan 8.190 nan 0.000 0.452 387 A N -0.156 122.668 122.820 0.006 0.000 1.940 387 A HA -0.150 4.161 4.320 -0.014 0.000 0.219 387 A C 2.152 179.732 177.584 -0.007 0.000 1.176 387 A CA 1.775 53.829 52.037 0.028 0.000 0.631 387 A CB -0.517 18.491 19.000 0.013 0.000 0.814 387 A HN 0.534 nan 8.150 nan 0.000 0.446 388 L N -1.379 119.834 121.223 -0.018 0.000 2.418 388 L HA 0.131 4.462 4.340 -0.014 0.000 0.218 388 L C 1.741 178.595 176.870 -0.026 0.000 1.125 388 L CA 0.506 55.333 54.840 -0.022 0.000 0.835 388 L CB -0.518 41.531 42.059 -0.017 0.000 0.953 388 L HN 0.585 nan 8.230 nan 0.000 0.454 389 G N 0.504 109.284 108.800 -0.033 0.000 2.198 389 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.260 389 G HA3 -0.346 3.606 3.960 -0.014 0.000 0.260 389 G C 1.079 175.957 174.900 -0.038 0.000 1.025 389 G CA 0.689 45.765 45.100 -0.040 0.000 0.769 389 G HN 0.503 nan 8.290 nan 0.000 0.507 390 S N -1.087 114.591 115.700 -0.037 0.000 2.461 390 S HA 0.350 4.812 4.470 -0.014 0.000 0.228 390 S C 2.406 177.002 174.600 -0.007 0.000 1.005 390 S CA 1.468 59.656 58.200 -0.019 0.000 0.942 390 S CB -0.024 63.154 63.200 -0.037 0.000 0.776 390 S HN 2.364 nan 8.310 nan 0.000 0.514 391 G N 0.366 109.131 108.800 -0.058 0.000 2.184 391 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.264 391 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.264 391 G C -0.192 174.618 174.900 -0.150 0.000 0.975 391 G CA 0.365 45.413 45.100 -0.087 0.000 0.642 391 G HN 0.662 nan 8.290 nan 0.000 0.536 392 Q N -0.660 119.037 119.800 -0.173 0.000 2.285 392 Q HA 0.735 5.066 4.340 -0.014 0.000 0.269 392 Q C -0.940 174.987 176.000 -0.121 0.000 1.030 392 Q CA -0.650 55.036 55.803 -0.195 0.000 0.788 392 Q CB 2.844 31.368 28.738 -0.357 0.000 1.266 392 Q HN 0.425 nan 8.270 nan 0.000 0.438 393 I N 2.126 122.638 120.570 -0.096 0.000 2.686 393 I HA 0.441 4.603 4.170 -0.014 0.000 0.295 393 I C -1.606 174.424 176.117 -0.145 0.000 1.114 393 I CA -0.775 60.462 61.300 -0.104 0.000 1.038 393 I CB 1.778 39.721 38.000 -0.095 0.000 1.238 393 I HN 0.549 nan 8.210 nan 0.000 0.420 394 K N 3.890 124.188 120.400 -0.170 0.000 2.358 394 K HA 0.470 4.782 4.320 -0.014 0.000 0.260 394 K C -0.691 175.569 176.600 -0.566 0.000 0.956 394 K CA -0.614 55.507 56.287 -0.277 0.000 0.834 394 K CB 1.907 34.312 32.500 -0.158 0.000 1.102 394 K HN 0.458 nan 8.250 nan 0.000 0.431 395 T N 1.763 115.951 114.554 -0.611 0.000 3.460 395 T HA 0.384 4.725 4.350 -0.014 0.000 0.304 395 T C -0.041 174.433 174.700 -0.376 0.000 0.991 395 T CA 0.351 62.026 62.100 -0.710 0.000 0.975 395 T CB -0.253 68.484 68.868 -0.217 0.000 1.196 395 T HN 1.133 nan 8.240 nan 0.000 0.490 396 G N 1.025 109.665 108.800 -0.268 0.000 2.497 396 G HA2 0.386 4.338 3.960 -0.014 0.000 0.686 396 G HA3 0.386 4.338 3.960 -0.014 0.000 0.686 396 G C -0.109 174.901 174.900 0.182 0.000 1.288 396 G CA -0.424 44.758 45.100 0.137 0.000 0.899 396 G HN 0.765 nan 8.290 nan 0.000 0.608 397 A N 0.744 123.640 122.820 0.126 0.000 2.475 397 A HA 0.620 4.932 4.320 -0.014 0.000 0.239 397 A C -0.974 176.538 177.584 -0.120 0.000 1.087 397 A CA 0.105 52.133 52.037 -0.015 0.000 0.779 397 A CB -0.015 18.834 19.000 -0.251 0.000 1.036 397 A HN 0.888 nan 8.150 nan 0.000 0.506 398 P HA 0.238 nan 4.420 nan 0.000 0.225 398 P C -0.660 176.344 177.300 -0.494 0.000 1.768 398 P CA 0.200 63.060 63.100 -0.399 0.000 0.943 398 P CB -0.633 30.709 31.700 -0.595 0.000 1.936 399 C N 2.196 121.283 119.300 -0.355 0.000 3.113 399 C HA 0.577 5.029 4.460 -0.014 0.000 0.376 399 C C -1.188 173.740 174.990 -0.104 0.000 1.077 399 C CA -0.284 58.578 59.018 -0.260 0.000 1.253 399 C CB 0.536 28.029 27.740 -0.411 0.000 1.637 399 C HN 0.594 nan 8.230 nan 0.000 0.535 400 R N 3.218 123.698 120.500 -0.034 0.000 1.000 400 R HA -0.086 4.246 4.340 -0.014 0.000 0.430 400 R C 0.905 177.217 176.300 0.020 0.000 1.348 400 R CA 0.528 56.631 56.100 0.005 0.000 0.950 400 R CB -1.272 29.035 30.300 0.011 0.000 3.022 400 R HN 1.485 nan 8.270 nan 0.000 0.515 401 G N 2.554 111.371 108.800 0.030 0.000 2.475 401 G HA2 -0.353 3.599 3.960 -0.014 0.000 0.220 401 G HA3 -0.353 3.599 3.960 -0.014 0.000 0.220 401 G C 1.166 176.094 174.900 0.047 0.000 1.125 401 G CA 1.186 46.309 45.100 0.038 0.000 0.755 401 G HN 0.802 nan 8.290 nan 0.000 0.565 402 E N 0.510 120.740 120.200 0.050 0.000 2.478 402 E HA -0.047 4.295 4.350 -0.014 0.000 0.198 402 E C 2.003 178.655 176.600 0.086 0.000 1.046 402 E CA 0.342 56.779 56.400 0.062 0.000 0.870 402 E CB -0.100 29.633 29.700 0.055 0.000 0.818 402 E HN 0.296 nan 8.360 nan 0.000 0.527 403 R N 0.728 121.276 120.500 0.081 0.000 2.102 403 R HA 0.069 4.401 4.340 -0.014 0.000 0.208 403 R C 2.644 178.993 176.300 0.082 0.000 1.131 403 R CA 1.818 57.974 56.100 0.094 0.000 1.054 403 R CB -1.513 28.838 30.300 0.085 0.000 0.954 403 R HN 0.406 nan 8.270 nan 0.000 0.465 404 T N 0.024 114.616 114.554 0.064 0.000 2.881 404 T HA -0.002 4.339 4.350 -0.014 0.000 0.270 404 T C 2.074 176.821 174.700 0.078 0.000 1.068 404 T CA 1.192 63.335 62.100 0.071 0.000 1.131 404 T CB -0.244 68.651 68.868 0.046 0.000 0.871 404 T HN 0.190 nan 8.240 nan 0.000 0.479 405 A N 2.172 125.032 122.820 0.067 0.000 1.908 405 A HA -0.093 4.219 4.320 -0.014 0.000 0.218 405 A C 2.380 180.002 177.584 0.063 0.000 1.181 405 A CA 1.817 53.892 52.037 0.063 0.000 0.627 405 A CB -0.580 18.455 19.000 0.059 0.000 0.818 405 A HN 0.459 nan 8.150 nan 0.000 0.445 406 K N -0.004 120.436 120.400 0.067 0.000 2.026 406 K HA 0.023 4.334 4.320 -0.014 0.000 0.208 406 K C 1.768 178.400 176.600 0.055 0.000 1.048 406 K CA 1.257 57.573 56.287 0.048 0.000 0.929 406 K CB -0.578 31.948 32.500 0.042 0.000 0.713 406 K HN 0.507 nan 8.250 nan 0.000 0.439 407 L N 0.893 122.192 121.223 0.126 0.000 2.083 407 L HA -0.220 4.112 4.340 -0.014 0.000 0.209 407 L C 1.793 178.801 176.870 0.229 0.000 1.083 407 L CA 1.069 56.066 54.840 0.261 0.000 0.752 407 L CB -0.528 41.716 42.059 0.308 0.000 0.899 407 L HN 0.232 nan 8.230 nan 0.000 0.433 408 N N -0.229 118.556 118.700 0.141 0.000 2.142 408 N HA -0.205 4.527 4.740 -0.014 0.000 0.186 408 N C 1.877 177.421 175.510 0.057 0.000 1.023 408 N CA 1.007 54.123 53.050 0.110 0.000 0.852 408 N CB -0.261 38.274 38.487 0.081 0.000 0.998 408 N HN 0.263 nan 8.380 nan 0.000 0.424 409 Q N 1.071 120.886 119.800 0.025 0.000 2.135 409 Q HA 0.002 4.334 4.340 -0.014 0.000 0.204 409 Q C 1.969 177.908 176.000 -0.102 0.000 0.981 409 Q CA 1.176 56.968 55.803 -0.018 0.000 0.856 409 Q CB -0.408 28.325 28.738 -0.009 0.000 0.902 409 Q HN 0.382 nan 8.270 nan 0.000 0.425 410 L N -0.422 120.683 121.223 -0.197 0.000 2.042 410 L HA -0.219 4.112 4.340 -0.014 0.000 0.210 410 L C 2.362 179.013 176.870 -0.365 0.000 1.076 410 L CA 1.117 55.661 54.840 -0.494 0.000 0.749 410 L CB -0.581 40.840 42.059 -1.064 0.000 0.893 410 L HN 0.299 nan 8.230 nan 0.000 0.432 411 L N -0.612 120.590 121.223 -0.034 0.000 2.013 411 L HA -0.259 4.073 4.340 -0.014 0.000 0.212 411 L C 2.890 179.770 176.870 0.017 0.000 1.073 411 L CA 1.485 56.390 54.840 0.108 0.000 0.753 411 L CB -0.562 41.593 42.059 0.160 0.000 0.890 411 L HN 0.240 nan 8.230 nan 0.000 0.432 412 R N -0.024 120.471 120.500 -0.007 0.000 2.081 412 R HA -0.121 4.211 4.340 -0.014 0.000 0.235 412 R C 2.281 178.559 176.300 -0.037 0.000 1.131 412 R CA 1.385 57.483 56.100 -0.003 0.000 0.960 412 R CB -0.458 29.851 30.300 0.015 0.000 0.856 412 R HN 0.338 nan 8.270 nan 0.000 0.436 413 I N 0.853 121.350 120.570 -0.122 0.000 2.179 413 I HA -0.272 3.890 4.170 -0.014 0.000 0.242 413 I C 2.707 178.687 176.117 -0.229 0.000 1.088 413 I CA 1.353 62.492 61.300 -0.268 0.000 1.357 413 I CB -0.398 37.293 38.000 -0.515 0.000 1.051 413 I HN 0.277 nan 8.210 nan 0.000 0.409 414 E N 1.243 121.340 120.200 -0.171 0.000 2.085 414 E HA -0.320 4.022 4.350 -0.014 0.000 0.194 414 E C 2.126 178.708 176.600 -0.030 0.000 0.994 414 E CA 1.679 58.032 56.400 -0.077 0.000 0.801 414 E CB -0.078 29.630 29.700 0.014 0.000 0.743 414 E HN 0.504 nan 8.360 nan 0.000 0.453 415 E N 0.193 120.385 120.200 -0.014 0.000 2.110 415 E HA -0.214 4.128 4.350 -0.014 0.000 0.193 415 E C 1.933 178.536 176.600 0.005 0.000 0.988 415 E CA 1.084 57.486 56.400 0.003 0.000 0.804 415 E CB 0.055 29.763 29.700 0.014 0.000 0.745 415 E HN 0.351 nan 8.360 nan 0.000 0.458 416 E N 0.110 120.317 120.200 0.011 0.000 2.106 416 E HA -0.153 4.189 4.350 -0.014 0.000 0.192 416 E C 2.166 178.794 176.600 0.048 0.000 0.984 416 E CA 0.816 57.247 56.400 0.052 0.000 0.806 416 E CB 0.068 29.844 29.700 0.127 0.000 0.750 416 E HN 0.343 nan 8.360 nan 0.000 0.458 417 L N -0.395 120.834 121.223 0.010 0.000 2.270 417 L HA 0.097 4.429 4.340 -0.014 0.000 0.210 417 L C 1.227 178.101 176.870 0.007 0.000 1.104 417 L CA 0.383 55.232 54.840 0.015 0.000 0.804 417 L CB -0.371 41.669 42.059 -0.031 0.000 0.937 417 L HN 0.195 nan 8.230 nan 0.000 0.450 418 G N -0.626 108.168 108.800 -0.009 0.000 2.760 418 G HA2 -0.224 3.728 3.960 -0.014 0.000 0.246 418 G HA3 -0.224 3.728 3.960 -0.014 0.000 0.246 418 G C 0.555 175.430 174.900 -0.042 0.000 1.359 418 G CA -0.206 44.872 45.100 -0.037 0.000 0.861 418 G HN 0.186 nan 8.290 nan 0.000 0.541 419 A N -1.386 121.371 122.820 -0.106 0.000 2.067 419 A HA 0.106 4.418 4.320 -0.014 0.000 0.219 419 A C 1.687 179.295 177.584 0.039 0.000 1.158 419 A CA 2.217 54.213 52.037 -0.068 0.000 0.661 419 A CB -0.494 18.441 19.000 -0.110 0.000 0.801 419 A HN 0.880 nan 8.150 nan 0.000 0.452 420 H N -0.751 118.332 119.070 0.022 0.000 2.539 420 H HA 0.425 4.973 4.556 -0.014 0.000 0.267 420 H C 1.118 176.462 175.328 0.026 0.000 0.982 420 H CA -0.375 55.687 56.048 0.023 0.000 1.146 420 H CB 0.116 29.888 29.762 0.018 0.000 1.382 420 H HN 0.531 nan 8.280 nan 0.000 0.577 421 A N 1.864 124.759 122.820 0.126 0.000 2.511 421 A HA 0.057 4.369 4.320 -0.014 0.000 0.242 421 A C 0.281 177.925 177.584 0.101 0.000 1.069 421 A CA -0.293 51.796 52.037 0.085 0.000 0.763 421 A CB 0.318 19.346 19.000 0.047 0.000 1.001 421 A HN 0.154 nan 8.150 nan 0.000 0.498 422 K N 0.877 121.321 120.400 0.074 0.000 2.270 422 K HA 0.321 4.633 4.320 -0.014 0.000 0.276 422 K C -0.936 175.742 176.600 0.130 0.000 1.023 422 K CA 0.215 56.548 56.287 0.076 0.000 0.955 422 K CB 0.755 33.263 32.500 0.015 0.000 0.975 422 K HN 0.588 nan 8.250 nan 0.000 0.471 423 F N 0.286 120.248 119.950 0.020 0.000 2.520 423 F HA 0.542 5.062 4.527 -0.013 0.000 0.322 423 F C 0.354 176.176 175.800 0.038 0.000 1.103 423 F CA 0.443 58.468 58.000 0.042 0.000 0.926 423 F CB 1.556 40.595 39.000 0.065 0.000 1.154 423 F HN 0.787 nan 8.300 nan 0.000 0.453 424 G N 3.668 111.745 108.800 -1.205 0.000 2.631 424 G HA2 -0.105 3.847 3.960 -0.014 0.000 0.504 424 G HA3 -0.105 3.847 3.960 -0.014 0.000 0.504 424 G C -1.972 172.687 174.900 -0.402 0.000 1.306 424 G CA -0.573 43.836 45.100 -1.152 0.000 0.897 424 G HN 1.015 nan 8.290 nan 0.000 0.520 425 F N 2.343 122.045 119.950 -0.414 0.000 2.361 425 F HA 0.639 5.157 4.527 -0.015 0.000 0.364 425 F C -1.035 174.599 175.800 -0.276 0.000 1.117 425 F CA -2.217 55.536 58.000 -0.412 0.000 1.071 425 F CB 2.051 40.614 39.000 -0.729 0.000 1.188 425 F HN 0.195 nan 8.300 nan 0.000 0.464 426 P HA -0.159 nan 4.420 nan 0.000 0.216 426 P C 1.637 178.676 177.300 -0.435 0.000 1.154 426 P CA 1.994 64.819 63.100 -0.460 0.000 0.865 426 P CB 0.073 31.509 31.700 -0.441 0.000 0.789 427 G N -2.201 106.104 108.800 -0.825 0.000 2.498 427 G HA2 -0.195 3.756 3.960 -0.014 0.000 0.219 427 G HA3 -0.195 3.756 3.960 -0.014 0.000 0.219 427 G C 0.625 175.657 174.900 0.221 0.000 1.119 427 G CA 0.369 45.290 45.100 -0.299 0.000 0.766 427 G HN 0.257 nan 8.290 nan 0.000 0.552 428 W N 0.496 121.868 121.300 0.119 0.000 3.058 428 W HA 0.465 5.118 4.660 -0.013 0.000 0.306 428 W C 0.983 177.539 176.519 0.061 0.000 1.188 428 W CA -1.362 56.069 57.345 0.142 0.000 1.651 428 W CB -0.727 28.860 29.460 0.212 0.000 1.051 428 W HN -0.040 nan 8.180 nan 0.000 0.592 429 S N 0.000 115.825 115.700 0.209 0.000 2.498 429 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 429 S CA 0.000 58.279 58.200 0.132 0.000 1.107 429 S CB 0.000 63.238 63.200 0.063 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517