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 2hs8_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLFSPYKMGK FNLSHRVVLA PMTRCRALNN IPQAALGEYY EQRATAGGFL DATA SEQUENCE ITEGTMISPT SAGFPHVPGI FTKEQVREWK KIVDVVHAKG AVIFCQLWHV DATA SEQUENCE GRASHEVYQP AGAAPISSTE KPISNRWRIL MPDGTHGIYP KPRAIGTYEI DATA SEQUENCE SQVVEDYRRS ALNAIEAGFD GIEIHGAHGY LIDQFLKDGI NDRTDEYGGS DATA SEQUENCE LANRCKFITQ VVQAVVSAIG ADRVGVRVSP AIDHLDAMDS NPLSLGLAVV DATA SEQUENCE ERLNKIQLHS GSKLAYLHVT QPRXXXXXXX XXXXLGSEEE EARLMRTLRN DATA SEQUENCE AYQGTFICSG GYTRELGIEA VAQGDADLVS YGRLFISNPD LVMRIKLNAP DATA SEQUENCE LNKFNRKTFY TQDPVVGYTD YPFL 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.332 177.300 0.053 0.000 1.155 11 P CA 0.000 63.151 63.100 0.085 0.000 0.800 11 P CB 0.000 31.733 31.700 0.054 0.000 0.726 12 L N -0.887 120.355 121.223 0.032 0.000 2.456 12 L HA 0.070 4.411 4.340 0.002 0.000 0.224 12 L C 0.671 177.288 176.870 -0.422 0.000 1.148 12 L CA 1.046 55.777 54.840 -0.182 0.000 0.825 12 L CB -0.302 41.608 42.059 -0.247 0.000 0.937 12 L HN 0.021 nan 8.230 nan 0.000 0.450 13 F N -0.839 119.151 119.950 0.067 0.000 2.772 13 F HA 0.138 4.666 4.527 0.002 0.000 0.302 13 F C 1.096 176.950 175.800 0.090 0.000 1.136 13 F CA -0.645 57.410 58.000 0.091 0.000 1.322 13 F CB 0.185 39.214 39.000 0.048 0.000 0.967 13 F HN -0.101 nan 8.300 nan 0.000 0.513 14 S N -0.257 115.531 115.700 0.146 0.000 2.480 14 S HA 0.591 5.062 4.470 0.002 0.000 0.286 14 S C -2.736 171.935 174.600 0.119 0.000 1.180 14 S CA -1.750 56.526 58.200 0.127 0.000 1.075 14 S CB 1.611 64.872 63.200 0.101 0.000 0.996 14 S HN -0.144 nan 8.310 nan 0.000 0.487 15 P HA 0.236 nan 4.420 nan 0.000 0.270 15 P C -1.291 176.101 177.300 0.153 0.000 1.227 15 P CA -0.028 63.134 63.100 0.104 0.000 0.788 15 P CB 0.133 31.873 31.700 0.067 0.000 0.926 16 Y N 0.132 120.421 120.300 -0.018 0.000 2.482 16 Y HA 0.375 4.926 4.550 0.002 0.000 0.334 16 Y C -0.806 175.078 175.900 -0.026 0.000 1.091 16 Y CA -1.048 57.038 58.100 -0.022 0.000 1.027 16 Y CB 1.849 40.288 38.460 -0.035 0.000 1.306 16 Y HN 0.114 nan 8.280 nan 0.000 0.446 17 K N 7.101 127.033 120.400 -0.780 0.000 2.292 17 K HA 0.374 4.696 4.320 0.002 0.000 0.270 17 K C -0.861 175.390 176.600 -0.581 0.000 1.062 17 K CA -0.573 55.418 56.287 -0.494 0.000 0.916 17 K CB 0.593 32.883 32.500 -0.349 0.000 1.166 17 K HN 0.884 nan 8.250 nan 0.000 0.458 18 M N 5.685 125.180 119.600 -0.174 0.000 3.117 18 M HA 0.159 4.641 4.480 0.002 0.000 0.292 18 M C 0.307 176.659 176.300 0.087 0.000 1.357 18 M CA 0.476 55.805 55.300 0.049 0.000 1.463 18 M CB -0.219 32.442 32.600 0.102 0.000 1.105 18 M HN 1.018 nan 8.290 nan 0.000 0.553 19 G N 3.679 112.467 108.800 -0.021 0.000 2.523 19 G HA2 -0.376 3.585 3.960 0.002 0.000 0.271 19 G HA3 -0.376 3.585 3.960 0.002 0.000 0.271 19 G C 0.203 174.991 174.900 -0.185 0.000 1.146 19 G CA 0.478 45.543 45.100 -0.058 0.000 0.961 19 G HN 0.840 nan 8.290 nan 0.000 0.549 20 K N 0.308 120.475 120.400 -0.389 0.000 2.458 20 K HA 0.458 4.779 4.320 0.002 0.000 0.194 20 K C 0.065 176.319 176.600 -0.577 0.000 1.024 20 K CA 0.109 56.104 56.287 -0.487 0.000 1.108 20 K CB -0.026 32.153 32.500 -0.536 0.000 0.846 20 K HN 0.288 nan 8.250 nan 0.000 0.518 21 F N 1.735 121.644 119.950 -0.069 0.000 2.385 21 F HA 0.277 4.806 4.527 0.002 0.000 0.360 21 F C 0.583 176.317 175.800 -0.110 0.000 1.122 21 F CA -0.826 57.122 58.000 -0.086 0.000 1.090 21 F CB 0.916 39.843 39.000 -0.121 0.000 1.150 21 F HN 0.131 nan 8.300 nan 0.000 0.472 22 N N 5.709 124.442 118.700 0.055 0.000 2.439 22 N HA 0.515 5.256 4.740 0.002 0.000 0.243 22 N C -0.540 174.979 175.510 0.016 0.000 1.088 22 N CA -0.497 52.553 53.050 0.001 0.000 0.940 22 N CB 0.290 38.768 38.487 -0.015 0.000 1.180 22 N HN 0.591 nan 8.380 nan 0.000 0.505 23 L N 1.174 122.398 121.223 0.002 0.000 2.350 23 L HA 0.285 4.627 4.340 0.002 0.000 0.275 23 L C 1.688 178.545 176.870 -0.021 0.000 1.099 23 L CA -0.560 54.260 54.840 -0.033 0.000 0.808 23 L CB 1.693 43.729 42.059 -0.039 0.000 1.149 23 L HN 0.724 nan 8.230 nan 0.000 0.442 24 S N 0.134 115.799 115.700 -0.058 0.000 2.503 24 S HA 0.039 4.510 4.470 0.002 0.000 0.217 24 S C 0.183 174.843 174.600 0.099 0.000 0.999 24 S CA 0.025 58.248 58.200 0.039 0.000 0.914 24 S CB -0.205 63.052 63.200 0.096 0.000 0.782 24 S HN 0.866 nan 8.310 nan 0.000 0.520 25 H N -1.464 117.620 119.070 0.023 0.000 2.981 25 H HA 0.613 5.170 4.556 0.002 0.000 0.327 25 H C 0.000 175.250 175.328 -0.131 0.000 1.342 25 H CA -1.192 54.786 56.048 -0.116 0.000 1.123 25 H CB 0.539 30.143 29.762 -0.263 0.000 1.851 25 H HN -0.185 nan 8.280 nan 0.000 0.531 26 R N 0.804 121.300 120.500 -0.005 0.000 2.334 26 R HA 0.234 4.575 4.340 0.002 0.000 0.216 26 R C -0.296 176.022 176.300 0.029 0.000 0.905 26 R CA -0.015 56.058 56.100 -0.044 0.000 1.064 26 R CB 0.378 30.605 30.300 -0.122 0.000 1.046 26 R HN 0.305 nan 8.270 nan 0.000 0.508 27 V N 2.412 122.449 119.914 0.206 0.000 2.432 27 V HA 0.157 4.278 4.120 0.002 0.000 0.271 27 V C 0.362 176.631 176.094 0.292 0.000 1.046 27 V CA -0.350 62.064 62.300 0.191 0.000 0.945 27 V CB 1.532 33.320 31.823 -0.058 0.000 0.992 27 V HN -0.161 nan 8.190 nan 0.000 0.471 28 V N 5.945 125.984 119.914 0.208 0.000 2.581 28 V HA 0.401 4.522 4.120 0.002 0.000 0.303 28 V C -0.175 175.962 176.094 0.072 0.000 1.041 28 V CA -0.827 61.492 62.300 0.032 0.000 0.907 28 V CB 1.936 33.627 31.823 -0.220 0.000 0.994 28 V HN 0.726 nan 8.190 nan 0.000 0.442 29 L N 4.950 126.054 121.223 -0.198 0.000 2.342 29 L HA 0.641 4.982 4.340 0.002 0.000 0.285 29 L C 0.671 177.349 176.870 -0.321 0.000 1.095 29 L CA 0.351 54.923 54.840 -0.447 0.000 0.843 29 L CB 0.093 41.681 42.059 -0.785 0.000 1.201 29 L HN 0.812 nan 8.230 nan 0.000 0.445 30 A N 7.777 130.512 122.820 -0.142 0.000 2.425 30 A HA 0.478 4.799 4.320 0.002 0.000 0.242 30 A C -2.262 175.247 177.584 -0.125 0.000 1.077 30 A CA -0.977 50.996 52.037 -0.105 0.000 0.781 30 A CB -0.655 18.327 19.000 -0.029 0.000 1.020 30 A HN 0.698 nan 8.150 nan 0.000 0.494 31 P HA 0.224 nan 4.420 nan 0.000 0.271 31 P C -0.983 176.241 177.300 -0.127 0.000 1.233 31 P CA 0.643 63.670 63.100 -0.121 0.000 0.764 31 P CB 0.416 32.007 31.700 -0.181 0.000 0.825 32 M N 2.120 121.680 119.600 -0.067 0.000 2.165 32 M HA 0.193 4.674 4.480 0.002 0.000 0.283 32 M C -0.078 176.184 176.300 -0.065 0.000 0.978 32 M CA -0.328 54.911 55.300 -0.102 0.000 0.948 32 M CB 2.302 34.831 32.600 -0.118 0.000 1.599 32 M HN 0.092 nan 8.290 nan 0.000 0.450 33 T N 3.425 117.902 114.554 -0.127 0.000 2.853 33 T HA 0.219 4.570 4.350 0.002 0.000 0.298 33 T C 0.995 175.707 174.700 0.020 0.000 0.978 33 T CA -0.007 62.055 62.100 -0.064 0.000 1.152 33 T CB 0.522 69.236 68.868 -0.257 0.000 0.914 33 T HN 0.522 nan 8.240 nan 0.000 0.539 34 R N 0.875 121.392 120.500 0.028 0.000 2.521 34 R HA 0.212 4.553 4.340 0.002 0.000 0.289 34 R C 0.764 177.064 176.300 -0.000 0.000 0.936 34 R CA -0.152 55.931 56.100 -0.029 0.000 1.089 34 R CB -0.910 29.328 30.300 -0.103 0.000 1.348 34 R HN 0.853 nan 8.270 nan 0.000 0.536 35 C N 1.339 120.683 119.300 0.074 0.000 4.356 35 C HA -0.137 4.324 4.460 0.002 0.000 0.296 35 C C 1.267 176.240 174.990 -0.029 0.000 1.424 35 C CA 0.736 59.823 59.018 0.114 0.000 2.000 35 C CB -2.010 25.887 27.740 0.262 0.000 1.262 35 C HN 0.397 nan 8.230 nan 0.000 0.789 36 R N 0.351 120.715 120.500 -0.227 0.000 2.362 36 R HA 0.409 4.750 4.340 0.002 0.000 0.227 36 R C 1.187 177.366 176.300 -0.201 0.000 0.905 36 R CA 0.852 56.739 56.100 -0.354 0.000 1.067 36 R CB 0.198 30.002 30.300 -0.827 0.000 1.078 36 R HN 0.619 nan 8.270 nan 0.000 0.516 37 A N 1.559 124.330 122.820 -0.082 0.000 3.091 37 A HA 0.216 4.537 4.320 0.002 0.000 0.264 37 A C -0.148 177.448 177.584 0.020 0.000 1.673 37 A CA -0.414 51.589 52.037 -0.056 0.000 1.362 37 A CB -0.804 18.174 19.000 -0.038 0.000 1.137 37 A HN 0.217 nan 8.150 nan 0.000 0.617 38 L N 1.120 122.316 121.223 -0.046 0.000 2.678 38 L HA -0.144 4.198 4.340 0.002 0.000 0.285 38 L C 0.874 177.826 176.870 0.136 0.000 1.233 38 L CA 0.474 55.299 54.840 -0.024 0.000 0.920 38 L CB -0.532 41.423 42.059 -0.174 0.000 1.176 38 L HN 0.815 nan 8.230 nan 0.000 0.495 39 N N 2.762 121.690 118.700 0.379 0.000 2.708 39 N HA -0.260 4.481 4.740 0.002 0.000 0.249 39 N C 0.106 175.668 175.510 0.085 0.000 1.097 39 N CA 0.814 53.974 53.050 0.184 0.000 0.710 39 N CB -0.858 37.692 38.487 0.105 0.000 1.032 39 N HN 0.934 nan 8.380 nan 0.000 0.551 40 N N -1.736 117.019 118.700 0.091 0.000 2.800 40 N HA -0.192 4.549 4.740 0.002 0.000 0.250 40 N C -0.883 174.601 175.510 -0.044 0.000 1.078 40 N CA 1.119 54.191 53.050 0.036 0.000 0.804 40 N CB -0.733 37.783 38.487 0.048 0.000 1.135 40 N HN 0.428 nan 8.380 nan 0.000 0.565 41 I N 0.449 120.982 120.570 -0.061 0.000 2.354 41 I HA 0.355 4.526 4.170 0.002 0.000 0.292 41 I C -2.254 173.741 176.117 -0.203 0.000 0.989 41 I CA -2.149 59.071 61.300 -0.133 0.000 1.188 41 I CB 1.420 39.362 38.000 -0.096 0.000 1.342 41 I HN -0.304 nan 8.210 nan 0.000 0.457 42 P HA 0.024 nan 4.420 nan 0.000 0.264 42 P C -0.967 176.174 177.300 -0.266 0.000 1.193 42 P CA -0.019 62.778 63.100 -0.505 0.000 0.763 42 P CB 0.428 31.541 31.700 -0.978 0.000 0.810 43 Q N 1.969 121.661 119.800 -0.180 0.000 2.248 43 Q HA 0.399 4.740 4.340 0.002 0.000 0.263 43 Q C 1.285 177.261 176.000 -0.040 0.000 1.007 43 Q CA -0.695 55.050 55.803 -0.097 0.000 0.877 43 Q CB 1.397 30.083 28.738 -0.086 0.000 1.315 43 Q HN 0.387 nan 8.270 nan 0.000 0.454 44 A N 1.308 124.121 122.820 -0.013 0.000 1.986 44 A HA -0.212 4.110 4.320 0.002 0.000 0.220 44 A C 1.930 179.560 177.584 0.077 0.000 1.171 44 A CA 2.239 54.293 52.037 0.028 0.000 0.640 44 A CB -0.661 18.353 19.000 0.023 0.000 0.811 44 A HN 0.801 nan 8.150 nan 0.000 0.451 45 A N -0.701 122.171 122.820 0.086 0.000 1.940 45 A HA -0.055 4.266 4.320 0.002 0.000 0.219 45 A C 2.018 179.777 177.584 0.291 0.000 1.176 45 A CA 1.710 53.858 52.037 0.185 0.000 0.631 45 A CB -0.499 18.598 19.000 0.161 0.000 0.814 45 A HN 0.428 nan 8.150 nan 0.000 0.446 46 L N -0.257 121.101 121.223 0.225 0.000 2.046 46 L HA -0.081 4.260 4.340 0.002 0.000 0.208 46 L C 2.756 179.818 176.870 0.321 0.000 1.077 46 L CA 1.888 56.892 54.840 0.273 0.000 0.747 46 L CB -0.968 41.208 42.059 0.195 0.000 0.896 46 L HN 0.404 nan 8.230 nan 0.000 0.432 47 G N -1.241 107.701 108.800 0.236 0.000 2.418 47 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 47 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 47 G C 1.550 176.563 174.900 0.189 0.000 1.158 47 G CA 0.949 46.183 45.100 0.225 0.000 0.771 47 G HN 0.396 nan 8.290 nan 0.000 0.545 48 E N -0.224 120.067 120.200 0.152 0.000 2.077 48 E HA -0.185 4.166 4.350 0.002 0.000 0.193 48 E C 2.052 178.704 176.600 0.087 0.000 0.989 48 E CA 1.119 57.591 56.400 0.120 0.000 0.800 48 E CB -0.575 29.196 29.700 0.119 0.000 0.746 48 E HN 0.502 nan 8.360 nan 0.000 0.452 49 Y N -0.376 119.830 120.300 -0.157 0.000 2.114 49 Y HA -0.268 4.283 4.550 0.002 0.000 0.284 49 Y C 1.730 177.444 175.900 -0.310 0.000 1.143 49 Y CA 2.093 59.936 58.100 -0.427 0.000 1.135 49 Y CB -0.573 37.341 38.460 -0.909 0.000 0.980 49 Y HN 0.120 nan 8.280 nan 0.000 0.499 50 Y N 0.615 120.887 120.300 -0.047 0.000 2.242 50 Y HA -0.135 4.416 4.550 0.002 0.000 0.291 50 Y C 2.673 178.516 175.900 -0.095 0.000 1.137 50 Y CA 1.615 59.629 58.100 -0.142 0.000 1.181 50 Y CB -0.711 37.779 38.460 0.051 0.000 0.989 50 Y HN 0.280 nan 8.280 nan 0.000 0.527 51 E N 0.190 120.468 120.200 0.130 0.000 2.077 51 E HA -0.254 4.097 4.350 0.002 0.000 0.193 51 E C 1.896 178.558 176.600 0.103 0.000 0.989 51 E CA 1.229 57.695 56.400 0.109 0.000 0.800 51 E CB -0.005 29.758 29.700 0.106 0.000 0.746 51 E HN 0.585 nan 8.360 nan 0.000 0.452 52 Q N -0.213 119.643 119.800 0.094 0.000 2.124 52 Q HA -0.143 4.199 4.340 0.002 0.000 0.202 52 Q C 2.188 178.287 176.000 0.165 0.000 0.977 52 Q CA 1.299 57.237 55.803 0.225 0.000 0.850 52 Q CB -0.009 28.848 28.738 0.197 0.000 0.901 52 Q HN 0.149 nan 8.270 nan 0.000 0.429 53 R N 0.097 120.585 120.500 -0.020 0.000 2.200 53 R HA 0.147 4.488 4.340 0.002 0.000 0.208 53 R C 0.547 176.896 176.300 0.082 0.000 1.033 53 R CA 0.222 56.319 56.100 -0.005 0.000 1.000 53 R CB 0.113 30.187 30.300 -0.377 0.000 0.906 53 R HN 0.061 nan 8.270 nan 0.000 0.462 54 A N 1.317 124.183 122.820 0.075 0.000 2.445 54 A HA 0.267 4.588 4.320 0.002 0.000 0.242 54 A C 0.307 177.986 177.584 0.158 0.000 1.075 54 A CA 0.310 52.411 52.037 0.107 0.000 0.777 54 A CB 0.248 19.307 19.000 0.099 0.000 1.013 54 A HN 0.306 nan 8.150 nan 0.000 0.493 55 T N -1.649 113.013 114.554 0.180 0.000 2.883 55 T HA 0.677 5.028 4.350 0.002 0.000 0.301 55 T C -0.294 174.511 174.700 0.176 0.000 1.158 55 T CA -0.087 62.136 62.100 0.205 0.000 1.007 55 T CB 1.274 70.324 68.868 0.304 0.000 1.186 55 T HN 1.804 nan 8.240 nan 0.000 0.499 56 A N 0.602 123.516 122.820 0.157 0.000 2.505 56 A HA 0.540 4.861 4.320 0.002 0.000 0.271 56 A C 1.660 179.316 177.584 0.119 0.000 1.112 56 A CA 0.517 52.627 52.037 0.123 0.000 0.781 56 A CB -1.578 17.486 19.000 0.107 0.000 1.059 56 A HN 2.495 nan 8.150 nan 0.000 0.508 57 G N 1.903 110.744 108.800 0.068 0.000 2.176 57 G HA2 -0.014 3.947 3.960 0.002 0.000 0.253 57 G HA3 -0.014 3.947 3.960 0.002 0.000 0.253 57 G C 0.752 175.569 174.900 -0.138 0.000 0.979 57 G CA 0.385 45.486 45.100 0.001 0.000 0.641 57 G HN 1.859 nan 8.290 nan 0.000 0.530 58 G N -0.445 108.312 108.800 -0.072 0.000 2.400 58 G HA2 0.615 4.576 3.960 0.002 0.000 0.301 58 G HA3 0.615 4.576 3.960 0.002 0.000 0.301 58 G C -0.624 174.291 174.900 0.026 0.000 1.154 58 G CA -0.537 44.477 45.100 -0.143 0.000 0.852 58 G HN 0.727 nan 8.290 nan 0.000 0.511 59 F N 2.111 121.942 119.950 -0.197 0.000 2.420 59 F HA 0.694 5.222 4.527 0.002 0.000 0.342 59 F C -0.652 175.033 175.800 -0.193 0.000 1.113 59 F CA -1.925 55.938 58.000 -0.228 0.000 1.059 59 F CB 1.146 39.948 39.000 -0.330 0.000 1.128 59 F HN 0.204 nan 8.300 nan 0.000 0.475 60 L N 7.246 128.241 121.223 -0.379 0.000 2.362 60 L HA 0.573 4.914 4.340 0.002 0.000 0.271 60 L C -0.864 175.583 176.870 -0.705 0.000 1.002 60 L CA -0.877 53.650 54.840 -0.522 0.000 0.818 60 L CB 2.376 44.292 42.059 -0.238 0.000 1.298 60 L HN 0.476 nan 8.230 nan 0.000 0.420 61 I N 1.374 121.567 120.570 -0.628 0.000 2.389 61 I HA 0.273 4.444 4.170 0.002 0.000 0.288 61 I C 0.573 176.570 176.117 -0.199 0.000 0.999 61 I CA -0.484 60.564 61.300 -0.420 0.000 1.129 61 I CB 2.210 39.955 38.000 -0.424 0.000 1.288 61 I HN 0.655 nan 8.210 nan 0.000 0.444 62 T N 2.236 116.693 114.554 -0.162 0.000 2.813 62 T HA 0.206 4.557 4.350 0.002 0.000 0.297 62 T C 0.328 175.082 174.700 0.091 0.000 1.036 62 T CA -0.779 61.312 62.100 -0.014 0.000 1.044 62 T CB 0.763 69.574 68.868 -0.094 0.000 0.993 62 T HN 0.670 nan 8.240 nan 0.000 0.535 63 E N 0.754 121.123 120.200 0.283 0.000 2.438 63 E HA 0.228 4.579 4.350 0.002 0.000 0.261 63 E C 0.767 177.436 176.600 0.114 0.000 1.103 63 E CA -0.633 55.862 56.400 0.158 0.000 0.959 63 E CB -0.170 29.677 29.700 0.245 0.000 0.958 63 E HN 0.904 nan 8.360 nan 0.000 0.447 64 G N 1.323 110.105 108.800 -0.030 0.000 2.391 64 G HA2 0.143 4.104 3.960 0.002 0.000 0.234 64 G HA3 0.143 4.104 3.960 0.002 0.000 0.234 64 G C -0.595 174.573 174.900 0.447 0.000 1.284 64 G CA -0.070 45.114 45.100 0.139 0.000 0.873 64 G HN 0.456 nan 8.290 nan 0.000 0.549 65 T N 3.120 117.908 114.554 0.390 0.000 2.861 65 T HA 0.403 4.754 4.350 0.002 0.000 0.287 65 T C 0.510 175.372 174.700 0.269 0.000 1.003 65 T CA -0.439 61.865 62.100 0.341 0.000 0.977 65 T CB 1.394 70.398 68.868 0.227 0.000 0.996 65 T HN 0.467 nan 8.240 nan 0.000 0.448 66 M N 3.054 122.795 119.600 0.235 0.000 2.248 66 M HA 0.216 4.697 4.480 0.002 0.000 0.345 66 M C 1.293 177.721 176.300 0.214 0.000 1.243 66 M CA 0.274 55.665 55.300 0.152 0.000 1.090 66 M CB 0.368 33.135 32.600 0.278 0.000 1.683 66 M HN 0.688 nan 8.290 nan 0.000 0.450 67 I N -1.015 119.544 120.570 -0.018 0.000 4.018 67 I HA 0.299 4.470 4.170 0.002 0.000 0.337 67 I C 0.212 176.192 176.117 -0.228 0.000 1.327 67 I CA -0.192 61.075 61.300 -0.054 0.000 1.100 67 I CB 0.154 37.980 38.000 -0.289 0.000 1.025 67 I HN 0.630 nan 8.210 nan 0.000 0.396 68 S N -0.740 114.598 115.700 -0.603 0.000 2.615 68 S HA 0.465 4.936 4.470 0.002 0.000 0.268 68 S C -2.666 171.173 174.600 -1.269 0.000 1.146 68 S CA -0.763 56.794 58.200 -1.071 0.000 0.818 68 S CB 1.206 64.113 63.200 -0.488 0.000 1.111 68 S HN -0.211 nan 8.310 nan 0.000 0.465 69 P HA 0.050 nan 4.420 nan 0.000 0.226 69 P C 1.130 178.254 177.300 -0.294 0.000 1.153 69 P CA 1.503 64.305 63.100 -0.497 0.000 0.777 69 P CB -0.240 31.311 31.700 -0.248 0.000 0.794 70 T N -5.222 109.137 114.554 -0.326 0.000 3.069 70 T HA 0.094 4.445 4.350 0.002 0.000 0.252 70 T C 1.339 175.784 174.700 -0.425 0.000 1.053 70 T CA 0.265 62.219 62.100 -0.244 0.000 0.964 70 T CB -0.706 68.086 68.868 -0.126 0.000 1.005 70 T HN 0.073 nan 8.240 nan 0.000 0.532 71 S N 0.475 115.799 115.700 -0.628 0.000 2.575 71 S HA 0.613 5.084 4.470 0.002 0.000 0.215 71 S C 0.851 174.992 174.600 -0.766 0.000 0.966 71 S CA -0.401 57.157 58.200 -1.069 0.000 0.911 71 S CB -0.153 62.503 63.200 -0.907 0.000 0.780 71 S HN 0.711 nan 8.310 nan 0.000 0.514 72 A N 0.328 122.844 122.820 -0.507 0.000 2.295 72 A HA 0.768 5.090 4.320 0.002 0.000 0.318 72 A C 0.838 178.134 177.584 -0.481 0.000 1.134 72 A CA -0.329 51.402 52.037 -0.511 0.000 0.827 72 A CB 0.931 19.742 19.000 -0.315 0.000 1.136 72 A HN 0.564 nan 8.150 nan 0.000 0.493 73 G N -0.273 108.164 108.800 -0.605 0.000 3.815 73 G HA2 0.470 4.431 3.960 0.002 0.000 0.265 73 G HA3 0.470 4.431 3.960 0.002 0.000 0.265 73 G C -0.482 173.866 174.900 -0.920 0.000 1.026 73 G CA 0.039 44.801 45.100 -0.563 0.000 0.868 73 G HN 0.378 nan 8.290 nan 0.000 0.476 74 F N 0.821 120.192 119.950 -0.964 0.000 2.620 74 F HA 0.587 5.116 4.527 0.002 0.000 0.320 74 F C -2.192 173.197 175.800 -0.685 0.000 1.069 74 F CA -2.359 55.222 58.000 -0.698 0.000 0.953 74 F CB 2.965 41.856 39.000 -0.181 0.000 1.322 74 F HN -0.222 nan 8.300 nan 0.000 0.479 75 P HA 0.136 nan 4.420 nan 0.000 0.284 75 P C -0.940 176.359 177.300 -0.003 0.000 1.253 75 P CA 0.145 63.249 63.100 0.007 0.000 0.800 75 P CB 0.732 32.518 31.700 0.145 0.000 0.961 76 H N -1.172 117.966 119.070 0.112 0.000 2.692 76 H HA -0.110 4.448 4.556 0.002 0.000 0.316 76 H C 0.127 175.493 175.328 0.062 0.000 1.176 76 H CA 0.573 56.660 56.048 0.065 0.000 1.142 76 H CB -2.311 27.473 29.762 0.037 0.000 1.475 76 H HN 0.333 nan 8.280 nan 0.000 0.423 77 V N -1.030 118.958 119.914 0.124 0.000 2.532 77 V HA 0.580 4.702 4.120 0.002 0.000 0.295 77 V C -1.684 174.499 176.094 0.147 0.000 1.041 77 V CA -2.034 60.360 62.300 0.156 0.000 0.926 77 V CB 2.404 34.328 31.823 0.167 0.000 0.992 77 V HN -0.020 nan 8.190 nan 0.000 0.457 78 P HA 0.381 nan 4.420 nan 0.000 0.272 78 P C 0.016 177.473 177.300 0.263 0.000 1.230 78 P CA 0.376 63.577 63.100 0.168 0.000 0.788 78 P CB 1.325 33.127 31.700 0.170 0.000 0.949 79 G N 0.189 109.108 108.800 0.199 0.000 2.600 79 G HA2 0.593 4.554 3.960 0.002 0.000 0.303 79 G HA3 0.593 4.554 3.960 0.002 0.000 0.303 79 G C -0.905 174.130 174.900 0.225 0.000 1.253 79 G CA -0.769 44.452 45.100 0.202 0.000 0.974 79 G HN 0.557 nan 8.290 nan 0.000 0.483 80 I N 0.832 121.527 120.570 0.209 0.000 3.114 80 I HA 0.285 4.456 4.170 0.002 0.000 0.326 80 I C 0.256 176.453 176.117 0.132 0.000 1.510 80 I CA -0.605 60.812 61.300 0.195 0.000 0.918 80 I CB -0.011 38.076 38.000 0.145 0.000 1.561 80 I HN 0.474 nan 8.210 nan 0.000 0.565 81 F N -0.158 119.845 119.950 0.089 0.000 2.678 81 F HA 0.450 4.978 4.527 0.002 0.000 0.305 81 F C 0.721 176.553 175.800 0.053 0.000 1.090 81 F CA -0.246 57.783 58.000 0.047 0.000 1.272 81 F CB -0.672 38.334 39.000 0.010 0.000 1.060 81 F HN 0.033 nan 8.300 nan 0.000 0.576 82 T N -2.172 112.237 114.554 -0.243 0.000 2.926 82 T HA 0.271 4.622 4.350 0.002 0.000 0.289 82 T C 0.903 175.581 174.700 -0.037 0.000 1.054 82 T CA -0.511 61.520 62.100 -0.114 0.000 1.015 82 T CB 2.301 71.046 68.868 -0.205 0.000 1.167 82 T HN 0.274 nan 8.240 nan 0.000 0.526 83 K N 0.575 120.973 120.400 -0.003 0.000 2.057 83 K HA -0.156 4.165 4.320 0.002 0.000 0.207 83 K C 1.844 178.449 176.600 0.007 0.000 1.049 83 K CA 1.621 57.918 56.287 0.016 0.000 0.931 83 K CB -0.288 32.224 32.500 0.020 0.000 0.714 83 K HN 0.764 nan 8.250 nan 0.000 0.440 84 E N 0.892 121.080 120.200 -0.020 0.000 2.085 84 E HA -0.237 4.114 4.350 0.002 0.000 0.194 84 E C 2.174 178.755 176.600 -0.032 0.000 0.994 84 E CA 1.537 57.920 56.400 -0.028 0.000 0.801 84 E CB 0.054 29.727 29.700 -0.046 0.000 0.743 84 E HN 0.506 nan 8.360 nan 0.000 0.453 85 Q N -0.206 119.563 119.800 -0.051 0.000 2.079 85 Q HA -0.129 4.213 4.340 0.002 0.000 0.200 85 Q C 2.342 178.433 176.000 0.152 0.000 0.974 85 Q CA 1.503 57.295 55.803 -0.018 0.000 0.840 85 Q CB 0.088 28.791 28.738 -0.059 0.000 0.898 85 Q HN 0.197 nan 8.270 nan 0.000 0.430 86 V N 1.843 121.857 119.914 0.166 0.000 2.295 86 V HA -0.307 3.814 4.120 0.002 0.000 0.246 86 V C 2.429 178.624 176.094 0.167 0.000 1.049 86 V CA 2.311 64.745 62.300 0.223 0.000 1.024 86 V CB -0.732 31.172 31.823 0.137 0.000 0.648 86 V HN 0.446 nan 8.190 nan 0.000 0.447 87 R N 0.284 120.836 120.500 0.087 0.000 2.096 87 R HA -0.162 4.180 4.340 0.002 0.000 0.235 87 R C 1.931 178.259 176.300 0.047 0.000 1.127 87 R CA 1.738 57.872 56.100 0.056 0.000 0.968 87 R CB -0.479 29.839 30.300 0.029 0.000 0.861 87 R HN 0.375 nan 8.270 nan 0.000 0.440 88 E N 0.442 120.655 120.200 0.021 0.000 2.152 88 E HA -0.137 4.214 4.350 0.002 0.000 0.192 88 E C 1.637 178.234 176.600 -0.005 0.000 0.983 88 E CA 0.955 57.334 56.400 -0.036 0.000 0.818 88 E CB -0.296 29.330 29.700 -0.124 0.000 0.758 88 E HN 0.501 nan 8.360 nan 0.000 0.467 89 W N 1.644 122.951 121.300 0.012 0.000 2.374 89 W HA -0.120 4.541 4.660 0.002 0.000 0.288 89 W C 2.517 178.956 176.519 -0.134 0.000 1.218 89 W CA 0.872 58.214 57.345 -0.005 0.000 1.245 89 W CB 0.067 29.588 29.460 0.102 0.000 1.126 89 W HN 0.057 nan 8.180 nan 0.000 0.545 90 K N 0.944 121.427 120.400 0.138 0.000 2.032 90 K HA -0.226 4.095 4.320 0.002 0.000 0.209 90 K C 1.808 178.405 176.600 -0.005 0.000 1.048 90 K CA 1.756 58.052 56.287 0.015 0.000 0.927 90 K CB -0.105 32.413 32.500 0.031 0.000 0.712 90 K HN 0.041 nan 8.250 nan 0.000 0.441 91 K N 0.166 120.578 120.400 0.021 0.000 2.147 91 K HA -0.109 4.212 4.320 0.002 0.000 0.205 91 K C 2.051 178.665 176.600 0.023 0.000 1.049 91 K CA 1.417 57.715 56.287 0.018 0.000 0.936 91 K CB -0.106 32.404 32.500 0.018 0.000 0.722 91 K HN 0.205 nan 8.250 nan 0.000 0.446 92 I N 0.573 121.170 120.570 0.046 0.000 2.286 92 I HA -0.218 3.953 4.170 0.002 0.000 0.245 92 I C 2.210 178.318 176.117 -0.014 0.000 1.104 92 I CA 0.843 62.196 61.300 0.088 0.000 1.397 92 I CB -0.199 37.929 38.000 0.213 0.000 1.072 92 I HN -0.091 nan 8.210 nan 0.000 0.417 93 V N 0.926 120.745 119.914 -0.159 0.000 2.427 93 V HA -0.264 3.857 4.120 0.002 0.000 0.248 93 V C 2.017 177.903 176.094 -0.348 0.000 1.051 93 V CA 1.876 63.914 62.300 -0.437 0.000 1.048 93 V CB -0.648 30.755 31.823 -0.700 0.000 0.666 93 V HN 0.389 nan 8.190 nan 0.000 0.456 94 D N -0.052 120.270 120.400 -0.130 0.000 2.144 94 D HA -0.130 4.512 4.640 0.002 0.000 0.199 94 D C 2.172 178.492 176.300 0.034 0.000 0.984 94 D CA 1.145 55.146 54.000 0.002 0.000 0.834 94 D CB -0.335 40.481 40.800 0.028 0.000 0.955 94 D HN 0.313 nan 8.370 nan 0.000 0.465 95 V N 0.616 120.541 119.914 0.018 0.000 2.343 95 V HA -0.197 3.924 4.120 0.002 0.000 0.247 95 V C 2.606 178.735 176.094 0.057 0.000 1.051 95 V CA 1.043 63.372 62.300 0.048 0.000 1.036 95 V CB -0.312 31.548 31.823 0.063 0.000 0.654 95 V HN 0.064 nan 8.190 nan 0.000 0.451 96 V N -0.864 119.062 119.914 0.021 0.000 2.307 96 V HA -0.221 3.900 4.120 0.002 0.000 0.245 96 V C 2.437 178.594 176.094 0.106 0.000 1.045 96 V CA 1.855 64.177 62.300 0.036 0.000 1.024 96 V CB -0.845 30.953 31.823 -0.041 0.000 0.651 96 V HN 0.566 nan 8.190 nan 0.000 0.449 97 H N 0.564 119.649 119.070 0.025 0.000 2.387 97 H HA -0.042 4.515 4.556 0.002 0.000 0.299 97 H C 2.287 177.637 175.328 0.036 0.000 1.099 97 H CA 1.391 57.456 56.048 0.029 0.000 1.315 97 H CB -0.612 29.160 29.762 0.016 0.000 1.380 97 H HN 0.435 nan 8.280 nan 0.000 0.513 98 A N 0.718 123.637 122.820 0.165 0.000 2.172 98 A HA -0.110 4.211 4.320 0.002 0.000 0.216 98 A C 1.990 179.626 177.584 0.087 0.000 1.154 98 A CA 1.046 53.145 52.037 0.102 0.000 0.701 98 A CB -0.157 18.889 19.000 0.078 0.000 0.789 98 A HN 0.307 nan 8.150 nan 0.000 0.465 99 K N -1.603 118.857 120.400 0.101 0.000 2.374 99 K HA 0.244 4.565 4.320 0.002 0.000 0.196 99 K C 0.941 177.600 176.600 0.098 0.000 1.023 99 K CA 0.473 56.815 56.287 0.092 0.000 1.103 99 K CB 0.245 32.803 32.500 0.096 0.000 0.848 99 K HN 0.593 nan 8.250 nan 0.000 0.528 100 G N 1.392 110.255 108.800 0.105 0.000 2.141 100 G HA2 -0.273 3.689 3.960 0.002 0.000 0.242 100 G HA3 -0.273 3.689 3.960 0.002 0.000 0.242 100 G C 0.135 175.101 174.900 0.110 0.000 0.982 100 G CA 0.155 45.312 45.100 0.094 0.000 0.662 100 G HN 0.442 nan 8.290 nan 0.000 0.527 101 A N -0.725 122.181 122.820 0.144 0.000 2.279 101 A HA 0.844 5.166 4.320 0.002 0.000 0.303 101 A C 0.329 178.031 177.584 0.197 0.000 1.108 101 A CA -0.074 52.049 52.037 0.142 0.000 0.830 101 A CB 1.530 20.604 19.000 0.122 0.000 1.106 101 A HN 1.106 nan 8.150 nan 0.000 0.493 102 V N 1.790 121.796 119.914 0.153 0.000 2.472 102 V HA 0.504 4.625 4.120 0.002 0.000 0.290 102 V C -0.176 176.067 176.094 0.248 0.000 1.037 102 V CA -0.246 62.142 62.300 0.145 0.000 0.908 102 V CB 1.269 33.021 31.823 -0.119 0.000 0.985 102 V HN 0.737 nan 8.190 nan 0.000 0.454 103 I N 4.452 125.202 120.570 0.300 0.000 2.569 103 I HA 0.552 4.724 4.170 0.002 0.000 0.290 103 I C -1.464 175.018 176.117 0.608 0.000 1.088 103 I CA -0.419 61.060 61.300 0.299 0.000 1.047 103 I CB 1.627 39.669 38.000 0.071 0.000 1.237 103 I HN 0.501 nan 8.210 nan 0.000 0.421 104 F N 6.234 126.279 119.950 0.158 0.000 2.492 104 F HA 0.441 4.970 4.527 0.002 0.000 0.327 104 F C -0.007 175.586 175.800 -0.345 0.000 1.079 104 F CA -1.032 56.979 58.000 0.020 0.000 0.967 104 F CB 1.776 40.886 39.000 0.184 0.000 1.169 104 F HN 0.407 nan 8.300 nan 0.000 0.472 105 C N 4.259 123.146 119.300 -0.688 0.000 2.307 105 C HA 0.313 4.774 4.460 0.002 0.000 0.340 105 C C -0.027 174.697 174.990 -0.443 0.000 1.275 105 C CA -0.400 58.002 59.018 -1.027 0.000 1.811 105 C CB 0.500 26.987 27.740 -2.088 0.000 2.372 105 C HN 0.864 nan 8.230 nan 0.000 0.531 106 Q N 5.092 124.747 119.800 -0.243 0.000 2.279 106 Q HA 0.455 4.796 4.340 0.002 0.000 0.256 106 Q C -1.084 174.926 176.000 0.017 0.000 0.937 106 Q CA -0.252 55.512 55.803 -0.065 0.000 0.933 106 Q CB 0.704 29.417 28.738 -0.042 0.000 1.189 106 Q HN 0.839 nan 8.270 nan 0.000 0.417 107 L N 4.890 126.167 121.223 0.089 0.000 2.265 107 L HA 0.387 4.728 4.340 0.002 0.000 0.288 107 L C -0.733 176.358 176.870 0.368 0.000 1.058 107 L CA -0.577 54.372 54.840 0.182 0.000 0.809 107 L CB 0.337 42.520 42.059 0.206 0.000 1.179 107 L HN 0.650 nan 8.230 nan 0.000 0.429 108 W N 5.005 126.345 121.300 0.068 0.000 2.683 108 W HA 0.385 5.046 4.660 0.002 0.000 0.329 108 W C -1.118 175.380 176.519 -0.035 0.000 1.037 108 W CA -0.658 56.703 57.345 0.027 0.000 1.232 108 W CB 0.959 30.396 29.460 -0.038 0.000 1.390 108 W HN 0.373 nan 8.180 nan 0.000 0.465 109 H N 5.684 124.761 119.070 0.012 0.000 2.744 109 H HA 0.291 4.848 4.556 0.002 0.000 0.339 109 H C 0.592 175.802 175.328 -0.198 0.000 1.004 109 H CA -0.047 55.880 56.048 -0.202 0.000 1.257 109 H CB 1.931 31.652 29.762 -0.069 0.000 1.552 109 H HN 0.442 nan 8.280 nan 0.000 0.522 110 V N 2.792 122.527 119.914 -0.298 0.000 3.217 110 V HA 0.230 4.352 4.120 0.002 0.000 0.264 110 V C 1.404 177.674 176.094 0.293 0.000 1.135 110 V CA 1.123 63.404 62.300 -0.031 0.000 1.142 110 V CB -0.873 30.782 31.823 -0.280 0.000 0.754 110 V HN 0.977 nan 8.190 nan 0.000 0.484 111 G N 2.628 111.697 108.800 0.448 0.000 2.629 111 G HA2 -0.475 3.487 3.960 0.002 0.000 0.313 111 G HA3 -0.475 3.487 3.960 0.002 0.000 0.313 111 G C 1.080 176.068 174.900 0.146 0.000 1.217 111 G CA 1.484 46.743 45.100 0.265 0.000 0.994 111 G HN 0.995 nan 8.290 nan 0.000 0.549 112 R N 1.050 121.588 120.500 0.064 0.000 2.280 112 R HA 0.456 4.797 4.340 0.002 0.000 0.207 112 R C 1.747 178.068 176.300 0.035 0.000 1.043 112 R CA 1.458 57.569 56.100 0.019 0.000 1.006 112 R CB -0.184 30.082 30.300 -0.057 0.000 0.885 112 R HN 1.234 nan 8.270 nan 0.000 0.467 113 A N 1.292 124.151 122.820 0.065 0.000 3.063 113 A HA 0.297 4.618 4.320 0.002 0.000 0.263 113 A C -0.223 177.535 177.584 0.289 0.000 1.736 113 A CA -0.228 51.878 52.037 0.114 0.000 1.408 113 A CB -0.139 18.974 19.000 0.188 0.000 1.108 113 A HN 0.404 nan 8.150 nan 0.000 0.621 114 S N -0.401 115.488 115.700 0.315 0.000 2.973 114 S HA 0.714 5.185 4.470 0.002 0.000 0.317 114 S C -1.340 173.457 174.600 0.328 0.000 1.196 114 S CA -0.482 57.864 58.200 0.243 0.000 0.894 114 S CB 1.298 64.565 63.200 0.111 0.000 1.292 114 S HN 0.806 nan 8.310 nan 0.000 0.614 115 H N -0.759 118.424 119.070 0.188 0.000 3.042 115 H HA 0.418 4.975 4.556 0.002 0.000 0.346 115 H C 0.718 176.046 175.328 0.001 0.000 1.294 115 H CA 0.596 56.680 56.048 0.059 0.000 1.141 115 H CB 1.342 31.084 29.762 -0.033 0.000 1.872 115 H HN 0.729 nan 8.280 nan 0.000 0.541 116 E N 2.202 122.297 120.200 -0.176 0.000 2.171 116 E HA -0.130 4.221 4.350 0.002 0.000 0.197 116 E C 1.743 178.400 176.600 0.094 0.000 0.997 116 E CA 1.718 58.096 56.400 -0.037 0.000 0.810 116 E CB -0.496 29.117 29.700 -0.146 0.000 0.738 116 E HN 0.328 nan 8.360 nan 0.000 0.467 117 V N -0.869 119.200 119.914 0.258 0.000 2.913 117 V HA -0.129 3.992 4.120 0.002 0.000 0.260 117 V C 1.594 177.530 176.094 -0.263 0.000 1.098 117 V CA 1.574 63.782 62.300 -0.152 0.000 1.121 117 V CB -0.613 30.916 31.823 -0.489 0.000 0.714 117 V HN 0.771 nan 8.190 nan 0.000 0.487 118 Y N -1.269 119.039 120.300 0.013 0.000 2.458 118 Y HA 0.339 4.890 4.550 0.002 0.000 0.256 118 Y C 1.124 176.992 175.900 -0.053 0.000 1.159 118 Y CA -0.486 57.584 58.100 -0.050 0.000 1.261 118 Y CB 0.587 39.003 38.460 -0.074 0.000 1.119 118 Y HN 0.230 nan 8.280 nan 0.000 0.524 119 Q N 2.014 121.863 119.800 0.081 0.000 2.256 119 Q HA 0.278 4.619 4.340 0.002 0.000 0.257 119 Q C -2.569 173.434 176.000 0.004 0.000 0.936 119 Q CA -2.552 53.266 55.803 0.025 0.000 0.903 119 Q CB 1.202 29.948 28.738 0.013 0.000 1.263 119 Q HN 0.027 nan 8.270 nan 0.000 0.440 120 P HA -0.078 nan 4.420 nan 0.000 0.264 120 P C -0.199 177.096 177.300 -0.009 0.000 1.183 120 P CA 0.618 63.714 63.100 -0.007 0.000 0.763 120 P CB 0.442 32.132 31.700 -0.016 0.000 0.807 121 A N 3.256 126.073 122.820 -0.006 0.000 2.798 121 A HA -0.123 4.198 4.320 0.002 0.000 0.282 121 A C 1.434 179.010 177.584 -0.013 0.000 1.464 121 A CA 1.425 53.457 52.037 -0.009 0.000 0.844 121 A CB -2.504 16.491 19.000 -0.008 0.000 1.006 121 A HN 1.212 nan 8.150 nan 0.000 0.577 122 G N -2.766 106.025 108.800 -0.014 0.000 2.233 122 G HA2 0.092 4.053 3.960 0.002 0.000 0.270 122 G HA3 0.092 4.053 3.960 0.002 0.000 0.270 122 G C 0.951 175.835 174.900 -0.027 0.000 1.011 122 G CA 1.307 46.395 45.100 -0.020 0.000 0.762 122 G HN 2.537 nan 8.290 nan 0.000 0.511 123 A N -0.369 122.439 122.820 -0.021 0.000 2.429 123 A HA 0.759 5.080 4.320 0.002 0.000 0.242 123 A C 1.150 178.718 177.584 -0.027 0.000 1.088 123 A CA 0.855 52.878 52.037 -0.023 0.000 0.784 123 A CB 0.273 19.262 19.000 -0.018 0.000 1.038 123 A HN 2.113 nan 8.150 nan 0.000 0.501 124 A N 1.493 124.297 122.820 -0.028 0.000 2.371 124 A HA 0.589 4.910 4.320 0.002 0.000 0.257 124 A C -2.281 175.296 177.584 -0.011 0.000 1.089 124 A CA -1.188 50.831 52.037 -0.029 0.000 0.794 124 A CB -0.589 18.393 19.000 -0.030 0.000 1.029 124 A HN 0.631 nan 8.150 nan 0.000 0.488 125 P HA 0.366 nan 4.420 nan 0.000 0.272 125 P C -0.465 176.848 177.300 0.021 0.000 1.230 125 P CA -0.122 62.994 63.100 0.026 0.000 0.788 125 P CB 0.446 32.176 31.700 0.050 0.000 0.949 126 I N -2.071 118.527 120.570 0.046 0.000 2.707 126 I HA 0.836 5.007 4.170 0.002 0.000 0.309 126 I C 0.084 176.191 176.117 -0.015 0.000 1.001 126 I CA -0.446 60.858 61.300 0.008 0.000 1.129 126 I CB 2.061 40.061 38.000 -0.000 0.000 1.308 126 I HN 0.231 nan 8.210 nan 0.000 0.466 127 S N 0.963 116.620 115.700 -0.072 0.000 2.703 127 S HA 0.360 4.831 4.470 0.002 0.000 0.273 127 S C 0.506 174.965 174.600 -0.235 0.000 1.178 127 S CA -0.001 58.119 58.200 -0.135 0.000 0.838 127 S CB 0.999 64.118 63.200 -0.134 0.000 1.178 127 S HN 0.935 nan 8.310 nan 0.000 0.494 128 S N 0.141 115.534 115.700 -0.512 0.000 2.496 128 S HA 0.220 4.691 4.470 0.002 0.000 0.224 128 S C 0.840 175.186 174.600 -0.423 0.000 0.996 128 S CA 0.979 58.672 58.200 -0.845 0.000 0.927 128 S CB -0.190 61.962 63.200 -1.746 0.000 0.774 128 S HN 0.822 nan 8.310 nan 0.000 0.524 129 T N -0.084 114.289 114.554 -0.302 0.000 2.888 129 T HA 0.455 4.806 4.350 0.002 0.000 0.288 129 T C -0.319 174.305 174.700 -0.126 0.000 1.063 129 T CA -0.591 61.396 62.100 -0.188 0.000 1.010 129 T CB 2.047 70.810 68.868 -0.176 0.000 1.214 129 T HN 0.113 nan 8.240 nan 0.000 0.533 130 E N -0.048 120.098 120.200 -0.090 0.000 2.476 130 E HA 0.212 4.563 4.350 0.002 0.000 0.199 130 E C -0.061 176.506 176.600 -0.055 0.000 1.021 130 E CA -0.014 56.348 56.400 -0.064 0.000 0.907 130 E CB 0.389 30.060 29.700 -0.048 0.000 0.974 130 E HN 0.355 nan 8.360 nan 0.000 0.489 131 K N 2.541 122.901 120.400 -0.066 0.000 2.322 131 K HA 0.135 4.456 4.320 0.002 0.000 0.283 131 K C -2.386 174.181 176.600 -0.056 0.000 1.042 131 K CA -1.490 54.765 56.287 -0.054 0.000 0.958 131 K CB 0.814 33.279 32.500 -0.059 0.000 0.984 131 K HN 0.017 nan 8.250 nan 0.000 0.473 132 P HA 0.210 nan 4.420 nan 0.000 0.282 132 P C -0.228 177.050 177.300 -0.037 0.000 1.259 132 P CA -0.506 62.582 63.100 -0.020 0.000 0.826 132 P CB 0.825 32.539 31.700 0.023 0.000 1.064 133 I N 1.038 121.557 120.570 -0.086 0.000 2.752 133 I HA -0.039 4.132 4.170 0.002 0.000 0.287 133 I C 1.591 177.743 176.117 0.058 0.000 1.188 133 I CA 0.284 61.496 61.300 -0.146 0.000 1.427 133 I CB 0.288 37.992 38.000 -0.493 0.000 1.365 133 I HN 0.430 nan 8.210 nan 0.000 0.585 134 S N 3.839 119.615 115.700 0.127 0.000 2.576 134 S HA -0.058 4.413 4.470 0.002 0.000 0.272 134 S C 0.899 175.635 174.600 0.226 0.000 1.352 134 S CA -0.402 57.899 58.200 0.168 0.000 1.021 134 S CB 0.559 63.855 63.200 0.161 0.000 0.887 134 S HN 0.744 nan 8.310 nan 0.000 0.542 135 N N 1.377 120.161 118.700 0.140 0.000 2.513 135 N HA -0.187 4.554 4.740 0.002 0.000 0.187 135 N C 1.871 177.425 175.510 0.073 0.000 1.056 135 N CA 1.392 54.511 53.050 0.114 0.000 0.907 135 N CB -0.313 38.210 38.487 0.060 0.000 0.954 135 N HN 0.782 nan 8.380 nan 0.000 0.445 136 R N -1.472 119.039 120.500 0.018 0.000 2.280 136 R HA -0.003 4.338 4.340 0.002 0.000 0.207 136 R C -0.467 175.644 176.300 -0.316 0.000 1.043 136 R CA 0.287 56.277 56.100 -0.184 0.000 1.006 136 R CB -0.232 29.885 30.300 -0.304 0.000 0.885 136 R HN 0.153 nan 8.270 nan 0.000 0.467 137 W N 1.168 122.516 121.300 0.080 0.000 2.606 137 W HA 0.518 5.178 4.660 0.001 0.000 0.332 137 W C 0.001 176.672 176.519 0.254 0.000 1.052 137 W CA -1.007 56.426 57.345 0.146 0.000 1.223 137 W CB 1.094 30.618 29.460 0.107 0.000 1.383 137 W HN -0.248 nan 8.180 nan 0.000 0.524 138 R N 2.501 123.240 120.500 0.398 0.000 2.750 138 R HA 0.541 4.882 4.340 0.002 0.000 0.281 138 R C -1.149 175.173 176.300 0.036 0.000 0.972 138 R CA -1.360 54.821 56.100 0.135 0.000 0.912 138 R CB 2.341 32.686 30.300 0.075 0.000 1.187 138 R HN 0.717 nan 8.270 nan 0.000 0.464 139 I N 2.781 123.135 120.570 -0.360 0.000 2.353 139 I HA 0.161 4.333 4.170 0.002 0.000 0.293 139 I C -0.232 175.813 176.117 -0.121 0.000 0.992 139 I CA -1.105 59.987 61.300 -0.348 0.000 1.268 139 I CB 0.954 38.555 38.000 -0.665 0.000 1.387 139 I HN 0.416 nan 8.210 nan 0.000 0.478 140 L N 9.124 130.266 121.223 -0.135 0.000 2.477 140 L HA 0.190 4.531 4.340 0.002 0.000 0.272 140 L C -0.352 176.390 176.870 -0.214 0.000 1.157 140 L CA 0.797 55.454 54.840 -0.305 0.000 0.889 140 L CB 0.262 42.189 42.059 -0.220 0.000 1.158 140 L HN 0.540 nan 8.230 nan 0.000 0.473 141 M N 6.545 125.979 119.600 -0.276 0.000 2.444 141 M HA 0.341 4.822 4.480 0.002 0.000 0.319 141 M C -1.360 174.862 176.300 -0.129 0.000 1.183 141 M CA -2.125 53.031 55.300 -0.239 0.000 1.032 141 M CB 0.600 33.007 32.600 -0.322 0.000 1.569 141 M HN 0.339 nan 8.290 nan 0.000 0.468 142 P HA -0.181 nan 4.420 nan 0.000 0.217 142 P C 0.493 177.781 177.300 -0.019 0.000 1.148 142 P CA 1.416 64.489 63.100 -0.044 0.000 0.828 142 P CB 0.009 31.630 31.700 -0.132 0.000 0.783 143 D N -2.293 118.061 120.400 -0.077 0.000 2.340 143 D HA 0.083 4.725 4.640 0.002 0.000 0.220 143 D C 1.409 177.682 176.300 -0.045 0.000 1.039 143 D CA 0.617 54.587 54.000 -0.049 0.000 0.866 143 D CB -0.757 40.004 40.800 -0.065 0.000 0.913 143 D HN 0.229 nan 8.370 nan 0.000 0.523 144 G N -0.019 108.740 108.800 -0.069 0.000 2.195 144 G HA2 -0.283 3.678 3.960 0.002 0.000 0.246 144 G HA3 -0.283 3.678 3.960 0.002 0.000 0.246 144 G C 0.622 175.425 174.900 -0.160 0.000 0.984 144 G CA 0.588 45.644 45.100 -0.075 0.000 0.633 144 G HN 0.761 nan 8.290 nan 0.000 0.525 145 T N -2.001 112.447 114.554 -0.177 0.000 2.865 145 T HA 0.668 5.019 4.350 0.002 0.000 0.302 145 T C -0.007 174.462 174.700 -0.386 0.000 1.078 145 T CA -0.301 61.702 62.100 -0.161 0.000 0.942 145 T CB 1.486 70.307 68.868 -0.079 0.000 1.387 145 T HN 0.322 nan 8.240 nan 0.000 0.557 146 H N -1.234 117.808 119.070 -0.046 0.000 2.637 146 H HA 0.603 5.160 4.556 0.002 0.000 0.363 146 H C 0.292 175.566 175.328 -0.090 0.000 1.131 146 H CA -0.672 55.335 56.048 -0.068 0.000 1.183 146 H CB 1.833 31.578 29.762 -0.029 0.000 1.637 146 H HN 0.996 nan 8.280 nan 0.000 0.531 147 G N 1.354 110.124 108.800 -0.049 0.000 3.108 147 G HA2 0.450 4.412 3.960 0.002 0.000 0.268 147 G HA3 0.450 4.412 3.960 0.002 0.000 0.268 147 G C -0.621 174.243 174.900 -0.060 0.000 1.361 147 G CA -0.585 44.481 45.100 -0.057 0.000 1.047 147 G HN 0.377 nan 8.290 nan 0.000 0.540 148 I N 0.245 120.817 120.570 0.003 0.000 2.385 148 I HA 0.263 4.434 4.170 0.002 0.000 0.294 148 I C -0.588 175.523 176.117 -0.010 0.000 0.988 148 I CA -1.002 60.303 61.300 0.008 0.000 1.265 148 I CB 1.072 39.099 38.000 0.044 0.000 1.388 148 I HN 0.357 nan 8.210 nan 0.000 0.480 149 Y N 6.678 127.036 120.300 0.096 0.000 2.377 149 Y HA 0.186 4.738 4.550 0.002 0.000 0.330 149 Y C -1.516 174.388 175.900 0.007 0.000 1.108 149 Y CA -1.078 57.061 58.100 0.065 0.000 1.308 149 Y CB 0.342 38.837 38.460 0.058 0.000 1.216 149 Y HN 0.421 nan 8.280 nan 0.000 0.518 150 P HA 0.131 nan 4.420 nan 0.000 0.281 150 P C -1.264 176.053 177.300 0.028 0.000 1.281 150 P CA -0.929 62.175 63.100 0.006 0.000 0.811 150 P CB 1.160 32.799 31.700 -0.102 0.000 1.154 151 K N 1.685 122.083 120.400 -0.003 0.000 2.379 151 K HA 0.217 4.538 4.320 0.002 0.000 0.284 151 K C -1.940 174.650 176.600 -0.017 0.000 1.044 151 K CA -1.438 54.844 56.287 -0.009 0.000 0.974 151 K CB 0.037 32.528 32.500 -0.016 0.000 0.962 151 K HN 0.321 nan 8.250 nan 0.000 0.474 152 P HA 0.180 nan 4.420 nan 0.000 0.279 152 P C -1.376 175.903 177.300 -0.035 0.000 1.276 152 P CA -0.600 62.485 63.100 -0.025 0.000 0.801 152 P CB 0.867 32.546 31.700 -0.035 0.000 1.127 153 R N 0.486 120.965 120.500 -0.034 0.000 2.255 153 R HA 0.560 4.901 4.340 0.002 0.000 0.326 153 R C -0.428 175.841 176.300 -0.051 0.000 0.986 153 R CA -0.592 55.486 56.100 -0.036 0.000 0.847 153 R CB 0.402 30.687 30.300 -0.026 0.000 1.111 153 R HN 0.525 nan 8.270 nan 0.000 0.452 154 A N 6.857 129.642 122.820 -0.058 0.000 2.444 154 A HA 0.234 4.555 4.320 0.002 0.000 0.273 154 A C 0.575 178.124 177.584 -0.058 0.000 1.136 154 A CA -0.618 51.372 52.037 -0.078 0.000 0.799 154 A CB -0.305 18.648 19.000 -0.078 0.000 1.081 154 A HN 0.852 nan 8.150 nan 0.000 0.509 155 I N 1.106 121.638 120.570 -0.063 0.000 2.720 155 I HA 0.668 4.839 4.170 0.002 0.000 0.287 155 I C 0.716 176.806 176.117 -0.045 0.000 1.090 155 I CA -0.495 60.774 61.300 -0.052 0.000 1.384 155 I CB 0.859 38.813 38.000 -0.076 0.000 1.420 155 I HN 0.492 nan 8.210 nan 0.000 0.575 156 G N 2.831 111.613 108.800 -0.029 0.000 2.547 156 G HA2 0.304 4.265 3.960 0.002 0.000 0.291 156 G HA3 0.304 4.265 3.960 0.002 0.000 0.291 156 G C 0.530 175.400 174.900 -0.049 0.000 1.211 156 G CA -0.355 44.738 45.100 -0.011 0.000 0.950 156 G HN 0.764 nan 8.290 nan 0.000 0.504 157 T N -0.624 113.921 114.554 -0.015 0.000 2.759 157 T HA -0.207 4.145 4.350 0.002 0.000 0.269 157 T C 1.784 176.493 174.700 0.016 0.000 1.042 157 T CA 1.918 63.996 62.100 -0.036 0.000 1.140 157 T CB -0.405 68.519 68.868 0.093 0.000 0.864 157 T HN 0.480 nan 8.240 nan 0.000 0.455 158 Y N 1.385 121.665 120.300 -0.033 0.000 2.181 158 Y HA -0.125 4.427 4.550 0.002 0.000 0.288 158 Y C 2.564 178.445 175.900 -0.031 0.000 1.146 158 Y CA 1.827 59.916 58.100 -0.018 0.000 1.164 158 Y CB -0.032 38.423 38.460 -0.008 0.000 0.982 158 Y HN 0.225 nan 8.280 nan 0.000 0.515 159 E N 0.337 120.450 120.200 -0.144 0.000 2.150 159 E HA -0.189 4.163 4.350 0.002 0.000 0.193 159 E C 2.061 178.529 176.600 -0.219 0.000 0.985 159 E CA 1.313 57.575 56.400 -0.231 0.000 0.814 159 E CB -0.251 29.393 29.700 -0.094 0.000 0.752 159 E HN 0.645 nan 8.360 nan 0.000 0.466 160 I N 0.996 121.434 120.570 -0.220 0.000 2.208 160 I HA -0.302 3.869 4.170 0.002 0.000 0.245 160 I C 2.622 178.681 176.117 -0.097 0.000 1.097 160 I CA 1.434 62.580 61.300 -0.257 0.000 1.363 160 I CB -0.379 37.308 38.000 -0.522 0.000 1.051 160 I HN 0.228 nan 8.210 nan 0.000 0.413 161 S N 0.245 115.872 115.700 -0.122 0.000 2.382 161 S HA -0.249 4.222 4.470 0.002 0.000 0.228 161 S C 1.910 176.441 174.600 -0.115 0.000 1.027 161 S CA 1.017 59.172 58.200 -0.075 0.000 0.991 161 S CB -0.498 62.666 63.200 -0.060 0.000 0.823 161 S HN 0.496 nan 8.310 nan 0.000 0.469 162 Q N 0.509 120.167 119.800 -0.237 0.000 2.084 162 Q HA -0.032 4.310 4.340 0.002 0.000 0.202 162 Q C 2.401 178.352 176.000 -0.081 0.000 0.978 162 Q CA 1.665 57.343 55.803 -0.207 0.000 0.844 162 Q CB -0.443 28.111 28.738 -0.307 0.000 0.898 162 Q HN 0.522 nan 8.270 nan 0.000 0.426 163 V N 0.177 120.069 119.914 -0.037 0.000 2.343 163 V HA -0.228 3.893 4.120 0.002 0.000 0.247 163 V C 2.244 178.446 176.094 0.179 0.000 1.051 163 V CA 1.337 63.670 62.300 0.055 0.000 1.036 163 V CB -0.451 31.427 31.823 0.092 0.000 0.654 163 V HN 0.191 nan 8.190 nan 0.000 0.451 164 V N 0.167 120.189 119.914 0.181 0.000 2.332 164 V HA -0.293 3.828 4.120 0.002 0.000 0.248 164 V C 2.579 178.741 176.094 0.114 0.000 1.055 164 V CA 2.363 64.747 62.300 0.140 0.000 1.038 164 V CB -0.624 31.212 31.823 0.022 0.000 0.651 164 V HN 0.623 nan 8.190 nan 0.000 0.450 165 E N 0.366 120.595 120.200 0.047 0.000 2.150 165 E HA -0.204 4.147 4.350 0.002 0.000 0.193 165 E C 1.780 178.399 176.600 0.031 0.000 0.985 165 E CA 1.328 57.744 56.400 0.026 0.000 0.814 165 E CB -0.338 29.358 29.700 -0.007 0.000 0.752 165 E HN 0.590 nan 8.360 nan 0.000 0.466 166 D N -0.721 119.685 120.400 0.010 0.000 2.144 166 D HA -0.168 4.474 4.640 0.002 0.000 0.199 166 D C 1.612 177.890 176.300 -0.036 0.000 0.984 166 D CA 1.003 54.977 54.000 -0.044 0.000 0.834 166 D CB -0.323 40.403 40.800 -0.123 0.000 0.955 166 D HN 0.361 nan 8.370 nan 0.000 0.465 167 Y N 0.883 121.179 120.300 -0.006 0.000 2.163 167 Y HA -0.111 4.441 4.550 0.002 0.000 0.288 167 Y C 2.701 178.582 175.900 -0.032 0.000 1.136 167 Y CA 1.097 59.184 58.100 -0.020 0.000 1.147 167 Y CB -0.059 38.362 38.460 -0.064 0.000 0.987 167 Y HN -0.154 nan 8.280 nan 0.000 0.509 168 R N 0.638 121.217 120.500 0.132 0.000 2.083 168 R HA -0.187 4.154 4.340 0.002 0.000 0.237 168 R C 2.243 178.567 176.300 0.041 0.000 1.137 168 R CA 1.749 57.882 56.100 0.056 0.000 0.951 168 R CB -0.124 30.195 30.300 0.032 0.000 0.851 168 R HN 0.304 nan 8.270 nan 0.000 0.434 169 R N -0.431 120.094 120.500 0.042 0.000 2.075 169 R HA -0.019 4.322 4.340 0.002 0.000 0.232 169 R C 2.445 178.775 176.300 0.049 0.000 1.126 169 R CA 1.547 57.672 56.100 0.042 0.000 0.963 169 R CB -0.236 30.092 30.300 0.047 0.000 0.858 169 R HN 0.172 nan 8.270 nan 0.000 0.435 170 S N 1.121 116.851 115.700 0.051 0.000 2.370 170 S HA -0.154 4.317 4.470 0.002 0.000 0.226 170 S C 2.132 176.737 174.600 0.007 0.000 1.033 170 S CA 1.309 59.538 58.200 0.048 0.000 1.011 170 S CB -0.192 63.031 63.200 0.039 0.000 0.852 170 S HN 0.483 nan 8.310 nan 0.000 0.457 171 A N 1.246 124.069 122.820 0.005 0.000 1.933 171 A HA -0.020 4.302 4.320 0.002 0.000 0.218 171 A C 2.106 179.674 177.584 -0.027 0.000 1.175 171 A CA 1.156 53.171 52.037 -0.037 0.000 0.628 171 A CB -0.661 18.320 19.000 -0.033 0.000 0.814 171 A HN 0.460 nan 8.150 nan 0.000 0.444 172 L N -0.397 120.827 121.223 0.001 0.000 2.056 172 L HA -0.170 4.171 4.340 0.002 0.000 0.207 172 L C 2.231 179.118 176.870 0.028 0.000 1.078 172 L CA 1.070 55.917 54.840 0.012 0.000 0.749 172 L CB -0.579 41.491 42.059 0.020 0.000 0.901 172 L HN 0.336 nan 8.230 nan 0.000 0.433 173 N N 0.371 119.093 118.700 0.038 0.000 2.166 173 N HA -0.146 4.595 4.740 0.002 0.000 0.186 173 N C 1.865 177.419 175.510 0.073 0.000 1.019 173 N CA 1.464 54.550 53.050 0.060 0.000 0.856 173 N CB -0.305 38.228 38.487 0.076 0.000 0.993 173 N HN 0.308 nan 8.380 nan 0.000 0.426 174 A N 1.219 124.056 122.820 0.029 0.000 1.933 174 A HA -0.081 4.241 4.320 0.002 0.000 0.218 174 A C 2.096 179.784 177.584 0.175 0.000 1.175 174 A CA 0.882 52.960 52.037 0.067 0.000 0.628 174 A CB -0.359 18.521 19.000 -0.200 0.000 0.814 174 A HN 0.105 nan 8.150 nan 0.000 0.444 175 I N 0.039 120.651 120.570 0.070 0.000 2.252 175 I HA -0.196 3.976 4.170 0.002 0.000 0.245 175 I C 2.431 178.592 176.117 0.073 0.000 1.102 175 I CA 1.754 63.096 61.300 0.069 0.000 1.385 175 I CB -1.369 36.648 38.000 0.028 0.000 1.064 175 I HN 0.647 nan 8.210 nan 0.000 0.414 176 E N 1.627 121.866 120.200 0.066 0.000 2.085 176 E HA -0.227 4.124 4.350 0.002 0.000 0.194 176 E C 2.122 178.759 176.600 0.062 0.000 0.994 176 E CA 1.695 58.131 56.400 0.059 0.000 0.801 176 E CB -0.019 29.717 29.700 0.059 0.000 0.743 176 E HN 0.399 nan 8.360 nan 0.000 0.453 177 A N -0.148 122.722 122.820 0.083 0.000 2.172 177 A HA 0.140 4.461 4.320 0.002 0.000 0.216 177 A C 1.867 179.412 177.584 -0.065 0.000 1.154 177 A CA 1.231 53.294 52.037 0.043 0.000 0.701 177 A CB -0.555 18.507 19.000 0.103 0.000 0.789 177 A HN 0.625 nan 8.150 nan 0.000 0.465 178 G N -2.522 106.275 108.800 -0.006 0.000 2.176 178 G HA2 -0.228 3.733 3.960 0.002 0.000 0.232 178 G HA3 -0.228 3.733 3.960 0.002 0.000 0.232 178 G C 0.081 174.997 174.900 0.026 0.000 0.986 178 G CA -0.093 45.014 45.100 0.012 0.000 0.643 178 G HN 0.325 nan 8.290 nan 0.000 0.522 179 F N 1.626 121.561 119.950 -0.025 0.000 2.595 179 F HA 0.216 4.745 4.527 0.002 0.000 0.359 179 F C 1.719 177.527 175.800 0.014 0.000 1.147 179 F CA 0.637 58.601 58.000 -0.059 0.000 1.341 179 F CB 0.557 39.439 39.000 -0.196 0.000 1.104 179 F HN 0.011 nan 8.300 nan 0.000 0.603 180 D N 1.273 121.853 120.400 0.301 0.000 2.269 180 D HA 0.099 4.741 4.640 0.002 0.000 0.208 180 D C 0.961 177.208 176.300 -0.089 0.000 0.963 180 D CA 1.119 55.261 54.000 0.236 0.000 0.864 180 D CB 0.217 41.133 40.800 0.193 0.000 0.936 180 D HN 0.658 nan 8.370 nan 0.000 0.505 181 G N 0.103 108.544 108.800 -0.597 0.000 2.377 181 G HA2 0.432 4.393 3.960 0.002 0.000 0.302 181 G HA3 0.432 4.393 3.960 0.002 0.000 0.302 181 G C -1.764 172.459 174.900 -1.128 0.000 1.296 181 G CA -0.607 43.710 45.100 -1.306 0.000 0.834 181 G HN 0.095 nan 8.290 nan 0.000 0.491 182 I N -2.618 117.414 120.570 -0.896 0.000 3.042 182 I HA 0.920 5.091 4.170 0.002 0.000 0.310 182 I C -0.693 175.347 176.117 -0.130 0.000 1.117 182 I CA -1.208 59.844 61.300 -0.413 0.000 1.003 182 I CB 2.555 40.383 38.000 -0.286 0.000 1.228 182 I HN 0.688 nan 8.210 nan 0.000 0.443 183 E N 3.602 123.812 120.200 0.016 0.000 2.248 183 E HA 0.585 4.936 4.350 0.002 0.000 0.267 183 E C -1.269 175.355 176.600 0.039 0.000 0.877 183 E CA -1.048 55.410 56.400 0.096 0.000 0.759 183 E CB 2.138 31.989 29.700 0.251 0.000 1.182 183 E HN 0.802 nan 8.360 nan 0.000 0.418 184 I N 2.433 123.006 120.570 0.004 0.000 2.325 184 I HA 0.300 4.471 4.170 0.002 0.000 0.291 184 I C -0.441 175.731 176.117 0.091 0.000 1.019 184 I CA -0.592 60.728 61.300 0.033 0.000 1.302 184 I CB 0.895 38.829 38.000 -0.111 0.000 1.401 184 I HN 0.525 nan 8.210 nan 0.000 0.485 185 H N 6.210 125.324 119.070 0.073 0.000 3.067 185 H HA 0.383 4.940 4.556 0.002 0.000 0.265 185 H C 0.516 175.906 175.328 0.104 0.000 1.234 185 H CA -0.633 55.438 56.048 0.037 0.000 1.452 185 H CB 0.917 30.693 29.762 0.024 0.000 1.527 185 H HN 0.900 nan 8.280 nan 0.000 0.486 186 G N 3.293 112.255 108.800 0.270 0.000 4.222 186 G HA2 0.512 4.473 3.960 0.002 0.000 0.301 186 G HA3 0.512 4.473 3.960 0.002 0.000 0.301 186 G C 0.069 175.072 174.900 0.172 0.000 1.171 186 G CA 0.353 45.569 45.100 0.193 0.000 0.937 186 G HN 0.735 nan 8.290 nan 0.000 0.557 187 A N -0.758 122.232 122.820 0.284 0.000 2.464 187 A HA 0.707 5.028 4.320 0.002 0.000 0.268 187 A C 0.577 178.274 177.584 0.189 0.000 1.244 187 A CA -0.655 51.405 52.037 0.038 0.000 0.871 187 A CB 0.139 18.821 19.000 -0.530 0.000 1.400 187 A HN 0.642 nan 8.150 nan 0.000 0.455 188 H N -0.998 118.170 119.070 0.163 0.000 2.684 188 H HA -0.200 4.357 4.556 0.002 0.000 0.309 188 H C 1.216 176.386 175.328 -0.264 0.000 1.102 188 H CA 1.158 57.206 56.048 -0.000 0.000 1.147 188 H CB -1.495 28.319 29.762 0.086 0.000 1.391 188 H HN 2.135 nan 8.280 nan 0.000 0.398 189 G N -1.900 106.849 108.800 -0.084 0.000 2.160 189 G HA2 -0.361 3.600 3.960 0.002 0.000 0.251 189 G HA3 -0.361 3.600 3.960 0.002 0.000 0.251 189 G C -0.032 174.714 174.900 -0.257 0.000 1.008 189 G CA 0.570 45.540 45.100 -0.218 0.000 0.724 189 G HN 0.529 nan 8.290 nan 0.000 0.514 190 Y N -1.505 118.879 120.300 0.140 0.000 2.486 190 Y HA 0.600 5.152 4.550 0.002 0.000 0.356 190 Y C 1.837 177.830 175.900 0.156 0.000 1.330 190 Y CA -0.545 57.650 58.100 0.158 0.000 1.557 190 Y CB -0.444 38.149 38.460 0.222 0.000 1.647 190 Y HN 0.040 nan 8.280 nan 0.000 0.585 191 L N 0.663 122.128 121.223 0.403 0.000 1.978 191 L HA -0.263 4.078 4.340 0.002 0.000 0.218 191 L C 1.895 179.005 176.870 0.400 0.000 1.075 191 L CA 1.927 56.948 54.840 0.302 0.000 0.767 191 L CB -0.985 41.199 42.059 0.207 0.000 0.890 191 L HN 0.693 nan 8.230 nan 0.000 0.434 192 I N -0.731 120.129 120.570 0.484 0.000 2.286 192 I HA -0.268 3.903 4.170 0.002 0.000 0.248 192 I C 2.036 178.380 176.117 0.377 0.000 1.115 192 I CA 1.535 63.144 61.300 0.515 0.000 1.392 192 I CB -0.464 37.722 38.000 0.310 0.000 1.065 192 I HN 0.353 nan 8.210 nan 0.000 0.418 193 D N 0.458 121.015 120.400 0.262 0.000 2.224 193 D HA -0.157 4.484 4.640 0.002 0.000 0.205 193 D C 2.172 178.535 176.300 0.106 0.000 0.965 193 D CA 0.995 55.090 54.000 0.160 0.000 0.852 193 D CB 0.076 40.940 40.800 0.107 0.000 0.947 193 D HN 0.315 nan 8.370 nan 0.000 0.494 194 Q N -1.392 118.462 119.800 0.090 0.000 2.364 194 Q HA -0.057 4.285 4.340 0.002 0.000 0.207 194 Q C 1.333 177.235 176.000 -0.163 0.000 0.970 194 Q CA 0.685 56.450 55.803 -0.063 0.000 0.888 194 Q CB 0.059 28.730 28.738 -0.112 0.000 0.951 194 Q HN 0.351 nan 8.270 nan 0.000 0.469 195 F N -0.654 119.315 119.950 0.031 0.000 2.317 195 F HA 0.000 4.528 4.527 0.002 0.000 0.290 195 F C 1.735 177.583 175.800 0.080 0.000 1.075 195 F CA 0.488 58.520 58.000 0.052 0.000 1.380 195 F CB 0.110 39.178 39.000 0.113 0.000 1.093 195 F HN -0.032 nan 8.300 nan 0.000 0.524 196 L N -0.265 121.114 121.223 0.260 0.000 2.017 196 L HA -0.143 4.199 4.340 0.002 0.000 0.208 196 L C 0.789 177.715 176.870 0.093 0.000 1.073 196 L CA 1.021 55.959 54.840 0.164 0.000 0.745 196 L CB -0.446 41.696 42.059 0.138 0.000 0.894 196 L HN -0.172 nan 8.230 nan 0.000 0.432 197 K N 1.629 122.065 120.400 0.061 0.000 2.383 197 K HA -0.012 4.309 4.320 0.002 0.000 0.286 197 K C 0.427 177.030 176.600 0.005 0.000 1.051 197 K CA 0.025 56.328 56.287 0.026 0.000 0.974 197 K CB 0.866 33.370 32.500 0.005 0.000 0.968 197 K HN 0.169 nan 8.250 nan 0.000 0.475 198 D N 1.872 122.278 120.400 0.011 0.000 2.348 198 D HA -0.089 4.553 4.640 0.002 0.000 0.216 198 D C 1.290 177.582 176.300 -0.013 0.000 0.970 198 D CA 0.688 54.688 54.000 0.001 0.000 0.889 198 D CB -0.173 40.634 40.800 0.011 0.000 0.912 198 D HN 0.613 nan 8.370 nan 0.000 0.524 199 G N -0.090 108.702 108.800 -0.013 0.000 2.679 199 G HA2 0.054 4.015 3.960 0.002 0.000 0.212 199 G HA3 0.054 4.015 3.960 0.002 0.000 0.212 199 G C 1.506 176.380 174.900 -0.043 0.000 1.137 199 G CA 0.333 45.421 45.100 -0.019 0.000 0.787 199 G HN 0.382 nan 8.290 nan 0.000 0.534 200 I N -1.058 119.475 120.570 -0.061 0.000 3.739 200 I HA 0.125 4.296 4.170 0.002 0.000 0.272 200 I C 0.444 176.485 176.117 -0.127 0.000 1.167 200 I CA -0.350 60.891 61.300 -0.099 0.000 1.386 200 I CB 0.116 38.041 38.000 -0.124 0.000 1.490 200 I HN -0.106 nan 8.210 nan 0.000 0.452 201 N N 3.379 122.002 118.700 -0.129 0.000 2.400 201 N HA -0.064 4.677 4.740 0.002 0.000 0.278 201 N C -0.488 174.967 175.510 -0.092 0.000 1.247 201 N CA 0.442 53.397 53.050 -0.159 0.000 0.970 201 N CB 0.176 38.597 38.487 -0.110 0.000 1.312 201 N HN 0.288 nan 8.380 nan 0.000 0.488 202 D N 1.973 122.313 120.400 -0.101 0.000 2.525 202 D HA 0.084 4.725 4.640 0.002 0.000 0.229 202 D C 0.077 176.350 176.300 -0.046 0.000 1.202 202 D CA -0.291 53.674 54.000 -0.059 0.000 0.828 202 D CB -0.073 40.693 40.800 -0.057 0.000 1.008 202 D HN 0.294 nan 8.370 nan 0.000 0.493 203 R N -0.324 120.150 120.500 -0.043 0.000 2.582 203 R HA 0.372 4.713 4.340 0.002 0.000 0.271 203 R C 1.083 177.398 176.300 0.025 0.000 1.078 203 R CA 0.268 56.365 56.100 -0.005 0.000 1.127 203 R CB 0.623 30.942 30.300 0.031 0.000 1.038 203 R HN 0.159 nan 8.270 nan 0.000 0.500 204 T N -3.323 111.251 114.554 0.032 0.000 3.085 204 T HA 0.042 4.393 4.350 0.002 0.000 0.264 204 T C 0.190 174.922 174.700 0.053 0.000 1.019 204 T CA -0.478 61.643 62.100 0.035 0.000 0.910 204 T CB -0.180 68.701 68.868 0.021 0.000 1.059 204 T HN 0.634 nan 8.240 nan 0.000 0.542 205 D N 1.384 121.835 120.400 0.085 0.000 2.530 205 D HA 0.086 4.727 4.640 0.002 0.000 0.282 205 D C 1.295 177.668 176.300 0.122 0.000 1.204 205 D CA -0.679 53.387 54.000 0.110 0.000 1.093 205 D CB 0.395 41.283 40.800 0.147 0.000 1.154 205 D HN 0.159 nan 8.370 nan 0.000 0.593 206 E N -0.794 119.484 120.200 0.130 0.000 2.526 206 E HA -0.169 4.182 4.350 0.002 0.000 0.198 206 E C 0.288 176.839 176.600 -0.083 0.000 1.091 206 E CA 0.544 56.955 56.400 0.018 0.000 0.880 206 E CB -0.606 29.069 29.700 -0.042 0.000 0.873 206 E HN 0.570 nan 8.360 nan 0.000 0.527 207 Y N 0.196 120.557 120.300 0.102 0.000 2.531 207 Y HA 0.417 4.968 4.550 0.002 0.000 0.249 207 Y C 1.088 177.097 175.900 0.181 0.000 1.168 207 Y CA 0.020 58.220 58.100 0.168 0.000 1.226 207 Y CB 1.382 39.998 38.460 0.261 0.000 1.177 207 Y HN 0.125 nan 8.280 nan 0.000 0.527 208 G N -1.941 106.973 108.800 0.190 0.000 2.725 208 G HA2 0.526 4.487 3.960 0.002 0.000 0.288 208 G HA3 0.526 4.487 3.960 0.002 0.000 0.288 208 G C 0.166 175.106 174.900 0.066 0.000 1.399 208 G CA -0.190 44.982 45.100 0.120 0.000 0.859 208 G HN 0.317 nan 8.290 nan 0.000 0.479 209 G N -0.157 108.670 108.800 0.045 0.000 3.298 209 G HA2 0.021 3.983 3.960 0.002 0.000 0.260 209 G HA3 0.021 3.983 3.960 0.002 0.000 0.260 209 G C 1.105 176.022 174.900 0.028 0.000 1.681 209 G CA 0.804 45.922 45.100 0.030 0.000 1.094 209 G HN 2.323 nan 8.290 nan 0.000 0.575 210 S N 1.208 116.922 115.700 0.024 0.000 2.596 210 S HA 0.507 4.978 4.470 0.002 0.000 0.260 210 S C 1.522 176.138 174.600 0.027 0.000 1.336 210 S CA 0.362 58.573 58.200 0.020 0.000 0.993 210 S CB 1.244 64.450 63.200 0.011 0.000 0.923 210 S HN 1.027 nan 8.310 nan 0.000 0.567 211 L N 1.643 122.880 121.223 0.024 0.000 2.046 211 L HA 0.033 4.374 4.340 0.002 0.000 0.208 211 L C 2.930 179.816 176.870 0.026 0.000 1.077 211 L CA 2.187 57.045 54.840 0.030 0.000 0.747 211 L CB -2.073 40.002 42.059 0.026 0.000 0.896 211 L HN 0.987 nan 8.230 nan 0.000 0.432 212 A N -0.418 122.409 122.820 0.011 0.000 1.883 212 A HA -0.248 4.073 4.320 0.002 0.000 0.217 212 A C 2.139 179.712 177.584 -0.019 0.000 1.186 212 A CA 2.076 54.110 52.037 -0.005 0.000 0.624 212 A CB -0.646 18.345 19.000 -0.015 0.000 0.822 212 A HN 0.497 nan 8.150 nan 0.000 0.444 213 N N -0.322 118.369 118.700 -0.015 0.000 2.142 213 N HA -0.086 4.656 4.740 0.002 0.000 0.186 213 N C 1.740 177.278 175.510 0.046 0.000 1.023 213 N CA 1.201 54.231 53.050 -0.034 0.000 0.852 213 N CB -0.414 38.069 38.487 -0.006 0.000 0.998 213 N HN 0.511 nan 8.380 nan 0.000 0.424 214 R N -0.431 120.124 120.500 0.092 0.000 2.189 214 R HA 0.098 4.440 4.340 0.002 0.000 0.223 214 R C 1.219 177.627 176.300 0.180 0.000 1.092 214 R CA 0.570 56.772 56.100 0.169 0.000 0.989 214 R CB -0.257 30.116 30.300 0.122 0.000 0.876 214 R HN 0.242 nan 8.270 nan 0.000 0.457 215 C N 0.232 119.591 119.300 0.098 0.000 2.697 215 C HA 0.161 4.623 4.460 0.002 0.000 0.267 215 C C 2.146 177.161 174.990 0.043 0.000 1.278 215 C CA -0.329 58.733 59.018 0.073 0.000 1.708 215 C CB -0.417 27.343 27.740 0.035 0.000 1.860 215 C HN 0.396 nan 8.230 nan 0.000 0.589 216 K N 0.563 120.976 120.400 0.022 0.000 2.026 216 K HA -0.160 4.161 4.320 0.002 0.000 0.208 216 K C 1.767 178.409 176.600 0.070 0.000 1.048 216 K CA 1.464 57.714 56.287 -0.061 0.000 0.929 216 K CB -0.293 31.979 32.500 -0.380 0.000 0.713 216 K HN 0.489 nan 8.250 nan 0.000 0.439 217 F N 1.701 121.657 119.950 0.010 0.000 2.102 217 F HA -0.159 4.369 4.527 0.002 0.000 0.298 217 F C 2.059 177.778 175.800 -0.133 0.000 1.105 217 F CA 1.055 58.989 58.000 -0.111 0.000 1.239 217 F CB -0.304 38.386 39.000 -0.517 0.000 0.991 217 F HN -0.062 nan 8.300 nan 0.000 0.474 218 I N -0.698 119.774 120.570 -0.163 0.000 2.315 218 I HA -0.283 3.888 4.170 0.002 0.000 0.248 218 I C 1.997 177.958 176.117 -0.260 0.000 1.117 218 I CA 1.713 62.842 61.300 -0.286 0.000 1.404 218 I CB -0.417 37.520 38.000 -0.104 0.000 1.071 218 I HN 0.141 nan 8.210 nan 0.000 0.419 219 T N 0.303 114.766 114.554 -0.152 0.000 2.746 219 T HA -0.219 4.132 4.350 0.002 0.000 0.267 219 T C 1.781 176.389 174.700 -0.155 0.000 1.039 219 T CA 1.474 63.500 62.100 -0.123 0.000 1.142 219 T CB -0.207 68.619 68.868 -0.071 0.000 0.866 219 T HN 0.457 nan 8.240 nan 0.000 0.444 220 Q N 0.139 119.839 119.800 -0.167 0.000 2.119 220 Q HA -0.047 4.294 4.340 0.002 0.000 0.201 220 Q C 2.542 178.390 176.000 -0.253 0.000 0.972 220 Q CA 0.983 56.693 55.803 -0.154 0.000 0.847 220 Q CB -0.283 28.413 28.738 -0.070 0.000 0.903 220 Q HN 0.319 nan 8.270 nan 0.000 0.433 221 V N -0.141 119.497 119.914 -0.459 0.000 2.295 221 V HA -0.237 3.884 4.120 0.002 0.000 0.246 221 V C 2.151 178.018 176.094 -0.379 0.000 1.049 221 V CA 1.493 63.449 62.300 -0.573 0.000 1.024 221 V CB -0.414 30.784 31.823 -1.042 0.000 0.648 221 V HN 0.198 nan 8.190 nan 0.000 0.447 222 V N -0.389 119.336 119.914 -0.316 0.000 2.343 222 V HA -0.283 3.838 4.120 0.002 0.000 0.247 222 V C 2.473 178.479 176.094 -0.146 0.000 1.051 222 V CA 2.145 64.318 62.300 -0.211 0.000 1.036 222 V CB -0.691 31.031 31.823 -0.168 0.000 0.654 222 V HN 0.534 nan 8.190 nan 0.000 0.451 223 Q N 0.691 120.414 119.800 -0.129 0.000 2.084 223 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 223 Q C 2.156 178.109 176.000 -0.078 0.000 0.978 223 Q CA 2.293 58.045 55.803 -0.086 0.000 0.844 223 Q CB -0.735 27.960 28.738 -0.071 0.000 0.898 223 Q HN 0.590 nan 8.270 nan 0.000 0.426 224 A N -0.225 122.540 122.820 -0.093 0.000 1.902 224 A HA -0.140 4.181 4.320 0.002 0.000 0.217 224 A C 2.191 179.742 177.584 -0.056 0.000 1.181 224 A CA 2.200 54.199 52.037 -0.064 0.000 0.623 224 A CB -1.123 17.840 19.000 -0.061 0.000 0.818 224 A HN 0.458 nan 8.150 nan 0.000 0.443 225 V N -2.787 117.081 119.914 -0.077 0.000 2.453 225 V HA -0.117 4.005 4.120 0.002 0.000 0.247 225 V C 2.161 178.216 176.094 -0.065 0.000 1.048 225 V CA 1.850 64.112 62.300 -0.065 0.000 1.049 225 V CB -1.211 30.565 31.823 -0.079 0.000 0.672 225 V HN 0.176 nan 8.190 nan 0.000 0.457 226 V N 1.192 121.064 119.914 -0.070 0.000 2.287 226 V HA -0.243 3.878 4.120 0.002 0.000 0.248 226 V C 2.936 179.005 176.094 -0.042 0.000 1.053 226 V CA 2.663 64.929 62.300 -0.056 0.000 1.027 226 V CB -0.871 30.921 31.823 -0.052 0.000 0.646 226 V HN 0.651 nan 8.190 nan 0.000 0.447 227 S N -0.118 115.559 115.700 -0.039 0.000 2.383 227 S HA -0.181 4.290 4.470 0.002 0.000 0.229 227 S C 2.078 176.664 174.600 -0.023 0.000 1.030 227 S CA 1.465 59.648 58.200 -0.028 0.000 1.002 227 S CB -0.387 62.799 63.200 -0.025 0.000 0.829 227 S HN 0.676 nan 8.310 nan 0.000 0.467 228 A N 0.977 123.781 122.820 -0.026 0.000 1.975 228 A HA 0.210 4.532 4.320 0.002 0.000 0.215 228 A C 1.889 179.460 177.584 -0.022 0.000 1.170 228 A CA 1.060 53.085 52.037 -0.019 0.000 0.656 228 A CB -0.331 18.661 19.000 -0.015 0.000 0.821 228 A HN 0.672 nan 8.150 nan 0.000 0.449 229 I N -6.386 114.164 120.570 -0.034 0.000 4.442 229 I HA 0.572 4.743 4.170 0.002 0.000 0.331 229 I C 0.550 176.646 176.117 -0.035 0.000 1.364 229 I CA 0.163 61.442 61.300 -0.035 0.000 1.207 229 I CB 0.719 38.688 38.000 -0.051 0.000 1.298 229 I HN 0.410 nan 8.210 nan 0.000 0.463 230 G N 1.521 110.300 108.800 -0.035 0.000 2.885 230 G HA2 0.139 4.100 3.960 0.002 0.000 0.685 230 G HA3 0.139 4.100 3.960 0.002 0.000 0.685 230 G C 0.324 175.206 174.900 -0.031 0.000 1.216 230 G CA -0.332 44.750 45.100 -0.030 0.000 0.790 230 G HN 0.486 nan 8.290 nan 0.000 0.631 231 A N 1.120 123.927 122.820 -0.022 0.000 1.972 231 A HA 0.034 4.356 4.320 0.002 0.000 0.219 231 A C 2.136 179.724 177.584 0.008 0.000 1.169 231 A CA 2.235 54.262 52.037 -0.016 0.000 0.635 231 A CB -0.367 18.630 19.000 -0.005 0.000 0.810 231 A HN 1.296 nan 8.150 nan 0.000 0.446 232 D N -0.738 119.674 120.400 0.021 0.000 2.378 232 D HA -0.151 4.490 4.640 0.002 0.000 0.222 232 D C 1.230 177.639 176.300 0.181 0.000 0.980 232 D CA 0.644 54.687 54.000 0.072 0.000 0.907 232 D CB -0.272 40.533 40.800 0.008 0.000 0.899 232 D HN 0.492 nan 8.370 nan 0.000 0.527 233 R N 0.202 120.750 120.500 0.081 0.000 2.546 233 R HA 0.280 4.621 4.340 0.002 0.000 0.320 233 R C -0.489 175.666 176.300 -0.240 0.000 1.021 233 R CA -0.166 55.926 56.100 -0.014 0.000 1.088 233 R CB 1.673 31.936 30.300 -0.063 0.000 1.278 233 R HN 0.006 nan 8.270 nan 0.000 0.557 234 V N 0.569 120.427 119.914 -0.094 0.000 2.444 234 V HA 0.522 4.643 4.120 0.002 0.000 0.294 234 V C 0.290 176.253 176.094 -0.218 0.000 1.022 234 V CA -0.880 61.328 62.300 -0.154 0.000 0.850 234 V CB 1.700 33.444 31.823 -0.131 0.000 0.992 234 V HN 0.277 nan 8.190 nan 0.000 0.426 235 G N 3.169 111.766 108.800 -0.338 0.000 2.441 235 G HA2 0.698 4.660 3.960 0.002 0.000 0.334 235 G HA3 0.698 4.660 3.960 0.002 0.000 0.334 235 G C -1.277 173.406 174.900 -0.363 0.000 1.161 235 G CA -0.588 43.958 45.100 -0.923 0.000 0.935 235 G HN 0.563 nan 8.290 nan 0.000 0.488 236 V N 0.736 120.496 119.914 -0.258 0.000 2.638 236 V HA 0.610 4.732 4.120 0.002 0.000 0.306 236 V C -0.135 175.948 176.094 -0.019 0.000 1.052 236 V CA -0.892 61.341 62.300 -0.112 0.000 0.885 236 V CB 1.839 33.571 31.823 -0.151 0.000 0.999 236 V HN 0.836 nan 8.190 nan 0.000 0.424 237 R N 3.149 123.624 120.500 -0.043 0.000 2.534 237 R HA 0.886 5.227 4.340 0.002 0.000 0.301 237 R C -1.296 174.916 176.300 -0.145 0.000 0.961 237 R CA -0.372 55.654 56.100 -0.123 0.000 0.871 237 R CB 2.087 32.232 30.300 -0.259 0.000 1.170 237 R HN 0.711 nan 8.270 nan 0.000 0.446 238 V N -0.091 119.729 119.914 -0.156 0.000 3.181 238 V HA 0.744 4.866 4.120 0.002 0.000 0.308 238 V C -0.913 175.120 176.094 -0.102 0.000 1.214 238 V CA -0.697 61.545 62.300 -0.096 0.000 1.053 238 V CB 2.187 33.988 31.823 -0.035 0.000 1.069 238 V HN 0.855 nan 8.190 nan 0.000 0.441 239 S N -1.030 114.649 115.700 -0.036 0.000 2.592 239 S HA 0.478 4.950 4.470 0.002 0.000 0.151 239 S C -2.501 172.130 174.600 0.050 0.000 1.280 239 S CA -0.632 57.577 58.200 0.015 0.000 1.187 239 S CB 1.128 64.365 63.200 0.062 0.000 1.471 239 S HN 0.595 nan 8.310 nan 0.000 0.409 240 P HA 0.076 nan 4.420 nan 0.000 0.220 240 P C 1.171 178.506 177.300 0.057 0.000 1.148 240 P CA 1.221 64.353 63.100 0.054 0.000 0.803 240 P CB 0.080 31.813 31.700 0.055 0.000 0.782 241 A N -1.443 121.415 122.820 0.064 0.000 2.379 241 A HA 0.222 4.543 4.320 0.002 0.000 0.236 241 A C 0.696 178.323 177.584 0.071 0.000 1.272 241 A CA -0.078 51.997 52.037 0.063 0.000 0.886 241 A CB -0.647 18.390 19.000 0.062 0.000 0.962 241 A HN 0.103 nan 8.150 nan 0.000 0.504 242 I N 0.463 121.082 120.570 0.082 0.000 2.354 242 I HA 0.234 4.405 4.170 0.002 0.000 0.292 242 I C -0.616 175.557 176.117 0.093 0.000 0.989 242 I CA -0.631 60.727 61.300 0.096 0.000 1.188 242 I CB 1.847 39.918 38.000 0.117 0.000 1.342 242 I HN 0.048 nan 8.210 nan 0.000 0.457 243 D N 3.422 123.887 120.400 0.109 0.000 2.427 243 D HA 0.021 4.662 4.640 0.002 0.000 0.224 243 D C 0.566 176.904 176.300 0.063 0.000 1.157 243 D CA 0.032 54.087 54.000 0.091 0.000 0.828 243 D CB -0.191 40.683 40.800 0.122 0.000 0.974 243 D HN 0.399 nan 8.370 nan 0.000 0.498 244 H N 1.732 120.734 119.070 -0.113 0.000 3.034 244 H HA -0.055 4.502 4.556 0.002 0.000 0.324 244 H C 0.946 175.767 175.328 -0.845 0.000 1.015 244 H CA 0.408 56.193 56.048 -0.438 0.000 1.429 244 H CB 0.472 30.059 29.762 -0.293 0.000 1.429 244 H HN 0.102 nan 8.280 nan 0.000 0.585 245 L N 5.360 125.202 121.223 -2.301 0.000 3.634 245 L HA -0.306 4.035 4.340 0.002 0.000 0.423 245 L C -0.123 176.171 176.870 -0.960 0.000 1.253 245 L CA 0.786 54.430 54.840 -1.993 0.000 0.885 245 L CB -1.423 39.816 42.059 -1.366 0.000 1.789 245 L HN 0.881 nan 8.230 nan 0.000 0.904 246 D N -1.966 118.095 120.400 -0.564 0.000 2.837 246 D HA -0.201 4.440 4.640 0.002 0.000 0.230 246 D C 0.876 177.089 176.300 -0.145 0.000 1.152 246 D CA 1.420 55.339 54.000 -0.136 0.000 0.736 246 D CB -0.650 40.107 40.800 -0.072 0.000 1.084 246 D HN 0.722 nan 8.370 nan 0.000 0.429 247 A N 0.184 122.904 122.820 -0.168 0.000 3.215 247 A HA 0.472 4.793 4.320 0.002 0.000 0.269 247 A C 0.614 178.182 177.584 -0.026 0.000 1.517 247 A CA -0.288 51.688 52.037 -0.102 0.000 1.221 247 A CB -0.057 18.875 19.000 -0.114 0.000 1.160 247 A HN 0.305 nan 8.150 nan 0.000 0.620 248 M N 0.144 119.740 119.600 -0.007 0.000 2.494 248 M HA 0.508 4.989 4.480 0.002 0.000 0.300 248 M C -0.947 175.363 176.300 0.016 0.000 1.189 248 M CA -0.317 54.994 55.300 0.019 0.000 0.982 248 M CB 1.444 34.065 32.600 0.035 0.000 1.534 248 M HN 0.442 nan 8.290 nan 0.000 0.488 249 D N -0.663 119.752 120.400 0.025 0.000 2.934 249 D HA 0.319 4.960 4.640 0.002 0.000 0.230 249 D C -0.061 176.255 176.300 0.026 0.000 1.204 249 D CA -0.369 53.646 54.000 0.024 0.000 0.873 249 D CB 1.936 42.754 40.800 0.029 0.000 1.645 249 D HN 0.581 nan 8.370 nan 0.000 0.502 250 S N 1.994 117.707 115.700 0.022 0.000 2.420 250 S HA -0.125 4.346 4.470 0.002 0.000 0.237 250 S C 0.815 175.429 174.600 0.024 0.000 1.023 250 S CA 0.849 59.062 58.200 0.022 0.000 0.991 250 S CB -0.200 63.011 63.200 0.018 0.000 0.792 250 S HN 0.507 nan 8.310 nan 0.000 0.488 251 N N -0.249 118.467 118.700 0.026 0.000 2.722 251 N HA 0.248 4.990 4.740 0.002 0.000 0.242 251 N C -2.732 172.797 175.510 0.032 0.000 1.398 251 N CA -1.614 51.452 53.050 0.028 0.000 0.755 251 N CB 1.178 39.680 38.487 0.025 0.000 1.268 251 N HN -0.125 nan 8.380 nan 0.000 0.522 252 P HA -0.177 nan 4.420 nan 0.000 0.215 252 P C 1.697 179.023 177.300 0.043 0.000 1.163 252 P CA 0.742 63.866 63.100 0.041 0.000 0.894 252 P CB 0.463 32.190 31.700 0.044 0.000 0.791 253 L N -0.755 120.492 121.223 0.040 0.000 2.083 253 L HA -0.123 4.218 4.340 0.002 0.000 0.209 253 L C 2.420 179.313 176.870 0.038 0.000 1.083 253 L CA 2.047 56.911 54.840 0.040 0.000 0.752 253 L CB -1.640 40.440 42.059 0.034 0.000 0.899 253 L HN -0.084 nan 8.230 nan 0.000 0.433 254 S N -1.177 114.543 115.700 0.034 0.000 2.382 254 S HA -0.157 4.314 4.470 0.002 0.000 0.228 254 S C 1.977 176.599 174.600 0.036 0.000 1.027 254 S CA 1.426 59.645 58.200 0.032 0.000 0.991 254 S CB -0.462 62.755 63.200 0.028 0.000 0.823 254 S HN 0.438 nan 8.310 nan 0.000 0.469 255 L N 1.819 123.066 121.223 0.039 0.000 2.005 255 L HA 0.160 4.502 4.340 0.002 0.000 0.207 255 L C 2.407 179.305 176.870 0.047 0.000 1.072 255 L CA 2.376 57.242 54.840 0.043 0.000 0.744 255 L CB -1.529 40.557 42.059 0.045 0.000 0.895 255 L HN 0.353 nan 8.230 nan 0.000 0.433 256 G N -0.528 108.303 108.800 0.051 0.000 2.442 256 G HA2 -0.254 3.707 3.960 0.002 0.000 0.219 256 G HA3 -0.254 3.707 3.960 0.002 0.000 0.219 256 G C 1.468 176.404 174.900 0.059 0.000 1.141 256 G CA 1.109 46.244 45.100 0.058 0.000 0.763 256 G HN 0.383 nan 8.290 nan 0.000 0.554 257 L N 1.158 122.413 121.223 0.053 0.000 2.141 257 L HA 0.179 4.520 4.340 0.002 0.000 0.209 257 L C 3.198 180.097 176.870 0.048 0.000 1.094 257 L CA 1.433 56.304 54.840 0.052 0.000 0.763 257 L CB -0.812 41.272 42.059 0.041 0.000 0.908 257 L HN 0.271 nan 8.230 nan 0.000 0.437 258 A N -0.830 122.015 122.820 0.041 0.000 1.933 258 A HA -0.128 4.193 4.320 0.002 0.000 0.218 258 A C 2.364 179.970 177.584 0.037 0.000 1.175 258 A CA 1.804 53.862 52.037 0.036 0.000 0.628 258 A CB -0.823 18.197 19.000 0.033 0.000 0.814 258 A HN 0.200 nan 8.150 nan 0.000 0.444 259 V N -0.491 119.446 119.914 0.039 0.000 2.307 259 V HA -0.219 3.902 4.120 0.002 0.000 0.245 259 V C 2.539 178.655 176.094 0.037 0.000 1.045 259 V CA 1.893 64.211 62.300 0.029 0.000 1.024 259 V CB -0.924 30.913 31.823 0.023 0.000 0.651 259 V HN 0.348 nan 8.190 nan 0.000 0.449 260 V N 0.029 119.980 119.914 0.061 0.000 2.332 260 V HA -0.331 3.790 4.120 0.002 0.000 0.248 260 V C 2.517 178.683 176.094 0.120 0.000 1.055 260 V CA 2.425 64.793 62.300 0.113 0.000 1.038 260 V CB -0.584 31.329 31.823 0.149 0.000 0.651 260 V HN 0.677 nan 8.190 nan 0.000 0.450 261 E N -0.039 120.208 120.200 0.079 0.000 2.070 261 E HA -0.301 4.051 4.350 0.002 0.000 0.197 261 E C 2.408 179.038 176.600 0.050 0.000 1.004 261 E CA 1.614 58.049 56.400 0.059 0.000 0.805 261 E CB -0.003 29.721 29.700 0.039 0.000 0.744 261 E HN 0.397 nan 8.360 nan 0.000 0.451 262 R N 0.174 120.697 120.500 0.037 0.000 2.115 262 R HA -0.035 4.306 4.340 0.002 0.000 0.230 262 R C 2.334 178.651 176.300 0.030 0.000 1.111 262 R CA 0.835 56.947 56.100 0.020 0.000 0.976 262 R CB -0.374 29.927 30.300 0.001 0.000 0.870 262 R HN 0.282 nan 8.270 nan 0.000 0.445 263 L N 0.143 121.400 121.223 0.056 0.000 2.109 263 L HA -0.109 4.232 4.340 0.002 0.000 0.207 263 L C 1.557 178.516 176.870 0.148 0.000 1.086 263 L CA 0.950 55.845 54.840 0.091 0.000 0.760 263 L CB -0.473 41.643 42.059 0.095 0.000 0.910 263 L HN 0.185 nan 8.230 nan 0.000 0.437 264 N N 0.652 119.446 118.700 0.156 0.000 2.166 264 N HA -0.154 4.587 4.740 0.002 0.000 0.186 264 N C 1.751 177.291 175.510 0.051 0.000 1.019 264 N CA 1.186 54.298 53.050 0.103 0.000 0.856 264 N CB -0.099 38.434 38.487 0.076 0.000 0.993 264 N HN 0.336 nan 8.380 nan 0.000 0.426 265 K N 0.476 120.901 120.400 0.041 0.000 2.097 265 K HA 0.046 4.367 4.320 0.002 0.000 0.205 265 K C 2.031 178.638 176.600 0.012 0.000 1.050 265 K CA 0.677 56.975 56.287 0.018 0.000 0.938 265 K CB -0.014 32.492 32.500 0.011 0.000 0.718 265 K HN 0.163 nan 8.250 nan 0.000 0.442 266 I N 1.417 121.997 120.570 0.017 0.000 2.179 266 I HA -0.310 3.861 4.170 0.002 0.000 0.242 266 I C 2.413 178.536 176.117 0.010 0.000 1.088 266 I CA 1.416 62.719 61.300 0.005 0.000 1.357 266 I CB -0.297 37.701 38.000 -0.003 0.000 1.051 266 I HN 0.263 nan 8.210 nan 0.000 0.409 267 Q N 0.197 120.014 119.800 0.029 0.000 2.061 267 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 267 Q C 2.298 178.300 176.000 0.003 0.000 0.984 267 Q CA 1.501 57.317 55.803 0.022 0.000 0.846 267 Q CB -0.318 28.441 28.738 0.035 0.000 0.902 267 Q HN 0.346 nan 8.270 nan 0.000 0.421 268 L N 0.420 121.644 121.223 0.002 0.000 2.012 268 L HA -0.255 4.086 4.340 0.002 0.000 0.210 268 L C 2.508 179.374 176.870 -0.007 0.000 1.073 268 L CA 2.784 57.620 54.840 -0.006 0.000 0.748 268 L CB -1.168 40.888 42.059 -0.005 0.000 0.891 268 L HN 0.470 nan 8.230 nan 0.000 0.431 269 H N -2.857 116.210 119.070 -0.006 0.000 2.428 269 H HA 0.069 4.626 4.556 0.002 0.000 0.296 269 H C 2.250 177.572 175.328 -0.010 0.000 1.062 269 H CA 1.443 57.486 56.048 -0.009 0.000 1.350 269 H CB -0.833 28.924 29.762 -0.009 0.000 1.403 269 H HN 0.477 nan 8.280 nan 0.000 0.533 270 S N -0.677 115.017 115.700 -0.010 0.000 2.496 270 S HA 0.296 4.767 4.470 0.002 0.000 0.224 270 S C 2.162 176.754 174.600 -0.013 0.000 0.996 270 S CA 0.830 59.022 58.200 -0.013 0.000 0.927 270 S CB -0.115 63.077 63.200 -0.013 0.000 0.774 270 S HN 1.402 nan 8.310 nan 0.000 0.524 271 G N 1.429 110.222 108.800 -0.013 0.000 2.179 271 G HA2 -0.239 3.722 3.960 0.002 0.000 0.257 271 G HA3 -0.239 3.722 3.960 0.002 0.000 0.257 271 G C 0.051 174.941 174.900 -0.017 0.000 1.010 271 G CA 0.563 45.654 45.100 -0.016 0.000 0.736 271 G HN 0.686 nan 8.290 nan 0.000 0.513 272 S N -1.327 114.365 115.700 -0.013 0.000 2.579 272 S HA 0.713 5.184 4.470 0.002 0.000 0.272 272 S C -0.511 174.089 174.600 -0.000 0.000 1.141 272 S CA -0.669 57.524 58.200 -0.012 0.000 0.843 272 S CB 1.355 64.546 63.200 -0.014 0.000 1.122 272 S HN 0.375 nan 8.310 nan 0.000 0.468 273 K N 2.252 122.655 120.400 0.004 0.000 2.159 273 K HA 0.514 4.835 4.320 0.002 0.000 0.266 273 K C -0.476 176.162 176.600 0.064 0.000 0.975 273 K CA -0.589 55.716 56.287 0.031 0.000 0.865 273 K CB 1.103 33.611 32.500 0.013 0.000 1.087 273 K HN 0.537 nan 8.250 nan 0.000 0.446 274 L N 1.579 122.868 121.223 0.110 0.000 2.476 274 L HA -0.005 4.336 4.340 0.002 0.000 0.264 274 L C 1.686 178.630 176.870 0.123 0.000 1.224 274 L CA 0.065 54.958 54.840 0.089 0.000 0.821 274 L CB 0.316 42.426 42.059 0.085 0.000 1.101 274 L HN 0.837 nan 8.230 nan 0.000 0.488 275 A N 1.208 124.073 122.820 0.075 0.000 1.933 275 A HA -0.039 4.282 4.320 0.002 0.000 0.218 275 A C 0.273 178.005 177.584 0.246 0.000 1.175 275 A CA 1.816 53.956 52.037 0.170 0.000 0.628 275 A CB -0.395 18.768 19.000 0.273 0.000 0.814 275 A HN 0.784 nan 8.150 nan 0.000 0.444 276 Y N -5.491 114.922 120.300 0.187 0.000 2.932 276 Y HA 0.542 5.094 4.550 0.002 0.000 0.384 276 Y C -1.590 174.298 175.900 -0.021 0.000 1.193 276 Y CA -2.123 56.070 58.100 0.156 0.000 1.161 276 Y CB 0.117 38.605 38.460 0.046 0.000 1.500 276 Y HN 0.259 nan 8.280 nan 0.000 0.463 277 L N 2.560 123.864 121.223 0.134 0.000 2.356 277 L HA 0.681 5.022 4.340 0.002 0.000 0.277 277 L C -1.578 175.253 176.870 -0.065 0.000 0.996 277 L CA -0.474 54.261 54.840 -0.174 0.000 0.822 277 L CB 1.398 43.082 42.059 -0.625 0.000 1.256 277 L HN 0.886 nan 8.230 nan 0.000 0.413 278 H N 4.283 123.277 119.070 -0.128 0.000 2.539 278 H HA 0.739 5.296 4.556 0.002 0.000 0.332 278 H C -1.642 173.479 175.328 -0.345 0.000 1.031 278 H CA -0.753 55.112 56.048 -0.305 0.000 1.206 278 H CB 1.556 31.252 29.762 -0.111 0.000 1.446 278 H HN 0.456 nan 8.280 nan 0.000 0.496 279 V N 5.102 124.833 119.914 -0.305 0.000 2.588 279 V HA 0.318 4.439 4.120 0.002 0.000 0.304 279 V C 0.047 176.051 176.094 -0.150 0.000 1.042 279 V CA -0.756 61.409 62.300 -0.225 0.000 0.877 279 V CB 2.113 33.886 31.823 -0.083 0.000 0.996 279 V HN 0.876 nan 8.190 nan 0.000 0.425 280 T N 4.673 119.154 114.554 -0.121 0.000 2.837 280 T HA 0.407 4.758 4.350 0.002 0.000 0.285 280 T C -0.375 174.357 174.700 0.054 0.000 0.984 280 T CA -0.184 61.901 62.100 -0.024 0.000 1.049 280 T CB 1.238 70.141 68.868 0.059 0.000 0.947 280 T HN 0.762 nan 8.240 nan 0.000 0.472 281 Q N 3.606 123.454 119.800 0.080 0.000 2.274 281 Q HA 0.335 4.676 4.340 0.002 0.000 0.260 281 Q C -1.964 174.058 176.000 0.037 0.000 0.974 281 Q CA -2.265 53.584 55.803 0.075 0.000 0.876 281 Q CB 1.572 30.372 28.738 0.103 0.000 1.297 281 Q HN 0.232 nan 8.270 nan 0.000 0.446 282 P HA -0.124 nan 4.420 nan 0.000 0.214 282 P C -0.701 176.604 177.300 0.009 0.000 1.163 282 P CA 0.676 63.794 63.100 0.030 0.000 0.883 282 P CB 0.247 31.973 31.700 0.044 0.000 0.788 296 G N 0.258 109.064 108.800 0.009 0.000 2.712 296 G HA2 0.039 4.000 3.960 0.002 0.000 0.212 296 G HA3 0.039 4.000 3.960 0.002 0.000 0.212 296 G C 0.712 175.619 174.900 0.013 0.000 1.142 296 G CA 0.898 46.004 45.100 0.011 0.000 0.789 296 G HN 0.563 nan 8.290 nan 0.000 0.535 297 S N 0.136 115.843 115.700 0.012 0.000 2.427 297 S HA 0.053 4.525 4.470 0.002 0.000 0.224 297 S C 2.108 176.716 174.600 0.013 0.000 1.047 297 S CA 0.236 58.445 58.200 0.015 0.000 0.953 297 S CB 0.042 63.251 63.200 0.015 0.000 0.824 297 S HN 0.215 nan 8.310 nan 0.000 0.502 298 E N 1.764 121.968 120.200 0.007 0.000 2.051 298 E HA -0.123 4.228 4.350 0.002 0.000 0.192 298 E C 2.558 179.163 176.600 0.009 0.000 0.991 298 E CA 1.551 57.952 56.400 0.002 0.000 0.799 298 E CB -0.655 29.041 29.700 -0.007 0.000 0.748 298 E HN 0.694 nan 8.360 nan 0.000 0.449 299 E N 1.573 121.780 120.200 0.011 0.000 2.058 299 E HA -0.262 4.089 4.350 0.002 0.000 0.194 299 E C 1.832 178.444 176.600 0.020 0.000 0.997 299 E CA 1.770 58.179 56.400 0.015 0.000 0.801 299 E CB -0.807 28.902 29.700 0.014 0.000 0.746 299 E HN 0.492 nan 8.360 nan 0.000 0.450 300 E N -0.239 119.973 120.200 0.019 0.000 2.085 300 E HA -0.239 4.112 4.350 0.002 0.000 0.194 300 E C 2.145 178.763 176.600 0.030 0.000 0.994 300 E CA 1.354 57.767 56.400 0.023 0.000 0.801 300 E CB 0.036 29.749 29.700 0.022 0.000 0.743 300 E HN 0.520 nan 8.360 nan 0.000 0.453 301 E N 0.111 120.330 120.200 0.031 0.000 2.152 301 E HA -0.124 4.227 4.350 0.002 0.000 0.192 301 E C 1.932 178.564 176.600 0.053 0.000 0.983 301 E CA 0.910 57.335 56.400 0.042 0.000 0.818 301 E CB -0.200 29.522 29.700 0.036 0.000 0.758 301 E HN 0.376 nan 8.360 nan 0.000 0.467 302 A N 1.618 124.464 122.820 0.045 0.000 1.969 302 A HA -0.144 4.177 4.320 0.002 0.000 0.218 302 A C 2.147 179.756 177.584 0.043 0.000 1.169 302 A CA 0.926 52.996 52.037 0.055 0.000 0.635 302 A CB -0.222 18.804 19.000 0.044 0.000 0.810 302 A HN 0.014 nan 8.150 nan 0.000 0.445 303 R N -0.683 119.836 120.500 0.031 0.000 2.075 303 R HA -0.051 4.290 4.340 0.002 0.000 0.232 303 R C 2.156 178.469 176.300 0.021 0.000 1.126 303 R CA 1.108 57.220 56.100 0.020 0.000 0.963 303 R CB -0.889 29.421 30.300 0.018 0.000 0.858 303 R HN 0.547 nan 8.270 nan 0.000 0.435 304 L N 1.004 122.248 121.223 0.036 0.000 1.970 304 L HA -0.210 4.131 4.340 0.002 0.000 0.212 304 L C 2.081 178.983 176.870 0.054 0.000 1.071 304 L CA 1.921 56.788 54.840 0.045 0.000 0.751 304 L CB -0.795 41.298 42.059 0.058 0.000 0.889 304 L HN 0.137 nan 8.230 nan 0.000 0.432 305 M N -0.380 119.271 119.600 0.084 0.000 2.089 305 M HA -0.231 4.250 4.480 0.002 0.000 0.257 305 M C 2.327 178.608 176.300 -0.032 0.000 1.071 305 M CA 1.601 56.977 55.300 0.128 0.000 1.096 305 M CB -1.505 31.210 32.600 0.192 0.000 1.330 305 M HN 0.310 nan 8.290 nan 0.000 0.403 306 R N -0.180 120.295 120.500 -0.042 0.000 2.081 306 R HA -0.067 4.274 4.340 0.002 0.000 0.235 306 R C 2.009 178.233 176.300 -0.127 0.000 1.131 306 R CA 1.619 57.654 56.100 -0.109 0.000 0.960 306 R CB -0.957 29.316 30.300 -0.044 0.000 0.856 306 R HN 0.358 nan 8.270 nan 0.000 0.436 307 T N 1.364 115.880 114.554 -0.063 0.000 2.951 307 T HA 0.022 4.373 4.350 0.002 0.000 0.268 307 T C 1.799 176.469 174.700 -0.050 0.000 1.073 307 T CA 0.721 62.794 62.100 -0.045 0.000 1.134 307 T CB 0.046 68.909 68.868 -0.009 0.000 0.884 307 T HN 0.158 nan 8.240 nan 0.000 0.479 308 L N 0.298 121.490 121.223 -0.053 0.000 2.179 308 L HA 0.086 4.427 4.340 0.002 0.000 0.208 308 L C 2.905 179.696 176.870 -0.131 0.000 1.096 308 L CA 0.719 55.558 54.840 -0.002 0.000 0.779 308 L CB -0.422 41.714 42.059 0.128 0.000 0.922 308 L HN 0.047 nan 8.230 nan 0.000 0.443 309 R N 0.947 121.133 120.500 -0.523 0.000 2.066 309 R HA -0.133 4.209 4.340 0.002 0.000 0.232 309 R C 1.838 177.980 176.300 -0.264 0.000 1.131 309 R CA 1.480 57.095 56.100 -0.807 0.000 0.955 309 R CB -0.419 29.183 30.300 -1.163 0.000 0.851 309 R HN 0.376 nan 8.270 nan 0.000 0.432 310 N N 0.799 119.388 118.700 -0.186 0.000 2.205 310 N HA -0.137 4.605 4.740 0.002 0.000 0.186 310 N C 1.474 176.961 175.510 -0.038 0.000 1.015 310 N CA 1.455 54.451 53.050 -0.090 0.000 0.862 310 N CB -0.205 38.242 38.487 -0.066 0.000 0.986 310 N HN 0.313 nan 8.380 nan 0.000 0.429 311 A N -0.522 122.294 122.820 -0.007 0.000 2.072 311 A HA -0.040 4.282 4.320 0.002 0.000 0.216 311 A C 0.789 178.432 177.584 0.098 0.000 1.156 311 A CA 0.029 52.090 52.037 0.040 0.000 0.701 311 A CB -0.388 18.644 19.000 0.053 0.000 0.816 311 A HN 0.378 nan 8.150 nan 0.000 0.458 312 Y N 1.381 121.685 120.300 0.008 0.000 2.336 312 Y HA 0.295 4.846 4.550 0.002 0.000 0.335 312 Y C 0.112 176.043 175.900 0.052 0.000 1.046 312 Y CA -0.530 57.605 58.100 0.058 0.000 1.198 312 Y CB 0.529 39.075 38.460 0.144 0.000 1.182 312 Y HN 0.276 nan 8.280 nan 0.000 0.502 313 Q N 6.052 125.498 119.800 -0.591 0.000 2.844 313 Q HA 0.406 4.747 4.340 0.002 0.000 0.235 313 Q C -0.043 175.457 176.000 -0.834 0.000 1.336 313 Q CA 0.002 55.499 55.803 -0.510 0.000 1.026 313 Q CB 0.331 28.908 28.738 -0.268 0.000 1.513 313 Q HN 0.973 nan 8.270 nan 0.000 0.577 314 G N 0.186 108.543 108.800 -0.738 0.000 2.333 314 G HA2 0.008 3.969 3.960 0.002 0.000 0.288 314 G HA3 0.008 3.969 3.960 0.002 0.000 0.288 314 G C -0.970 174.008 174.900 0.129 0.000 1.286 314 G CA -0.965 43.907 45.100 -0.380 0.000 0.865 314 G HN 0.166 nan 8.290 nan 0.000 0.506 315 T N 0.664 115.448 114.554 0.383 0.000 2.916 315 T HA 0.454 4.805 4.350 0.002 0.000 0.303 315 T C -0.930 174.082 174.700 0.521 0.000 1.025 315 T CA 0.689 63.051 62.100 0.436 0.000 1.142 315 T CB 0.523 69.659 68.868 0.445 0.000 0.947 315 T HN 0.559 nan 8.240 nan 0.000 0.544 316 F N 3.906 123.947 119.950 0.151 0.000 2.493 316 F HA 0.584 5.112 4.527 0.002 0.000 0.329 316 F C -0.888 174.867 175.800 -0.076 0.000 1.126 316 F CA -1.274 56.785 58.000 0.099 0.000 0.937 316 F CB 0.880 39.947 39.000 0.112 0.000 1.146 316 F HN 0.405 nan 8.300 nan 0.000 0.442 317 I N 6.789 127.035 120.570 -0.540 0.000 2.330 317 I HA 0.275 4.446 4.170 0.002 0.000 0.289 317 I C -0.306 175.473 176.117 -0.563 0.000 1.001 317 I CA -0.828 60.127 61.300 -0.575 0.000 1.193 317 I CB 0.780 38.229 38.000 -0.918 0.000 1.345 317 I HN 0.661 nan 8.210 nan 0.000 0.461 318 C N 3.203 122.270 119.300 -0.388 0.000 2.370 318 C HA 0.866 5.327 4.460 0.002 0.000 0.354 318 C C 0.294 175.106 174.990 -0.296 0.000 1.218 318 C CA -0.410 58.452 59.018 -0.261 0.000 2.154 318 C CB 1.099 28.741 27.740 -0.164 0.000 2.391 318 C HN 0.837 nan 8.230 nan 0.000 0.540 319 S N 0.466 116.153 115.700 -0.021 0.000 2.565 319 S HA 0.829 5.300 4.470 0.002 0.000 0.269 319 S C -0.594 174.156 174.600 0.250 0.000 1.153 319 S CA 0.640 58.887 58.200 0.079 0.000 0.835 319 S CB 1.338 64.581 63.200 0.071 0.000 1.122 319 S HN 2.913 nan 8.310 nan 0.000 0.462 320 G N 0.974 109.902 108.800 0.214 0.000 3.353 320 G HA2 0.447 4.408 3.960 0.002 0.000 0.682 320 G HA3 0.447 4.408 3.960 0.002 0.000 0.682 320 G C 0.914 175.763 174.900 -0.085 0.000 1.192 320 G CA 0.402 45.538 45.100 0.060 0.000 1.111 320 G HN 2.149 nan 8.290 nan 0.000 0.493 321 G N 0.352 109.105 108.800 -0.078 0.000 2.187 321 G HA2 -0.246 3.715 3.960 0.002 0.000 0.261 321 G HA3 -0.246 3.715 3.960 0.002 0.000 0.261 321 G C 0.604 175.366 174.900 -0.231 0.000 1.000 321 G CA 1.146 46.166 45.100 -0.133 0.000 0.718 321 G HN 1.608 nan 8.290 nan 0.000 0.519 322 Y N 1.295 121.549 120.300 -0.077 0.000 2.411 322 Y HA 0.455 5.006 4.550 0.002 0.000 0.333 322 Y C 1.538 177.522 175.900 0.140 0.000 1.186 322 Y CA 0.762 58.813 58.100 -0.082 0.000 1.381 322 Y CB 1.020 39.255 38.460 -0.376 0.000 1.273 322 Y HN 0.343 nan 8.280 nan 0.000 0.546 323 T N -1.009 113.742 114.554 0.328 0.000 2.807 323 T HA 0.367 4.718 4.350 0.002 0.000 0.277 323 T C 1.021 175.938 174.700 0.362 0.000 1.006 323 T CA -0.996 61.295 62.100 0.318 0.000 1.006 323 T CB 1.575 70.531 68.868 0.147 0.000 1.274 323 T HN 0.661 nan 8.240 nan 0.000 0.569 324 R N 0.285 120.891 120.500 0.177 0.000 2.080 324 R HA -0.131 4.211 4.340 0.002 0.000 0.236 324 R C 2.194 178.582 176.300 0.146 0.000 1.137 324 R CA 2.022 58.191 56.100 0.116 0.000 0.943 324 R CB -0.555 29.762 30.300 0.030 0.000 0.846 324 R HN 0.767 nan 8.270 nan 0.000 0.431 325 E N 0.413 120.682 120.200 0.116 0.000 2.058 325 E HA -0.147 4.204 4.350 0.002 0.000 0.194 325 E C 1.970 178.649 176.600 0.130 0.000 0.997 325 E CA 1.462 57.922 56.400 0.101 0.000 0.801 325 E CB -0.153 29.589 29.700 0.070 0.000 0.746 325 E HN 0.377 nan 8.360 nan 0.000 0.450 326 L N -0.872 120.450 121.223 0.164 0.000 2.141 326 L HA -0.065 4.276 4.340 0.002 0.000 0.209 326 L C 2.346 179.413 176.870 0.329 0.000 1.094 326 L CA 1.100 56.068 54.840 0.214 0.000 0.763 326 L CB -0.593 41.548 42.059 0.137 0.000 0.908 326 L HN 0.277 nan 8.230 nan 0.000 0.437 327 G N 0.184 109.179 108.800 0.324 0.000 2.394 327 G HA2 -0.163 3.798 3.960 0.002 0.000 0.215 327 G HA3 -0.163 3.798 3.960 0.002 0.000 0.215 327 G C 1.600 176.561 174.900 0.101 0.000 1.165 327 G CA 0.330 45.538 45.100 0.179 0.000 0.784 327 G HN 0.228 nan 8.290 nan 0.000 0.535 328 I N 0.520 121.163 120.570 0.121 0.000 2.226 328 I HA -0.176 3.996 4.170 0.002 0.000 0.245 328 I C 2.713 178.872 176.117 0.070 0.000 1.100 328 I CA 1.454 62.805 61.300 0.084 0.000 1.374 328 I CB -0.157 37.897 38.000 0.089 0.000 1.057 328 I HN 0.300 nan 8.210 nan 0.000 0.413 329 E N 1.457 121.709 120.200 0.087 0.000 2.051 329 E HA -0.262 4.089 4.350 0.002 0.000 0.192 329 E C 2.267 178.907 176.600 0.067 0.000 0.991 329 E CA 1.506 57.951 56.400 0.076 0.000 0.799 329 E CB -0.007 29.747 29.700 0.089 0.000 0.748 329 E HN 0.471 nan 8.360 nan 0.000 0.449 330 A N 0.737 123.605 122.820 0.079 0.000 1.883 330 A HA -0.160 4.161 4.320 0.002 0.000 0.217 330 A C 2.442 180.029 177.584 0.005 0.000 1.186 330 A CA 1.811 53.876 52.037 0.047 0.000 0.624 330 A CB -0.737 18.262 19.000 -0.002 0.000 0.822 330 A HN 0.235 nan 8.150 nan 0.000 0.444 331 V N -0.357 119.549 119.914 -0.012 0.000 2.379 331 V HA -0.156 3.965 4.120 0.002 0.000 0.245 331 V C 3.033 179.129 176.094 0.003 0.000 1.044 331 V CA 1.705 63.991 62.300 -0.024 0.000 1.036 331 V CB -1.275 30.525 31.823 -0.039 0.000 0.664 331 V HN 0.613 nan 8.190 nan 0.000 0.453 332 A N -0.337 122.495 122.820 0.020 0.000 1.908 332 A HA -0.275 4.046 4.320 0.002 0.000 0.218 332 A C 2.076 179.674 177.584 0.023 0.000 1.181 332 A CA 1.826 53.879 52.037 0.027 0.000 0.627 332 A CB -0.458 18.563 19.000 0.036 0.000 0.818 332 A HN 0.648 nan 8.150 nan 0.000 0.445 333 Q N -1.458 118.356 119.800 0.023 0.000 2.365 333 Q HA 0.273 4.614 4.340 0.002 0.000 0.203 333 Q C 1.073 177.078 176.000 0.009 0.000 0.929 333 Q CA 0.295 56.109 55.803 0.019 0.000 0.948 333 Q CB 0.052 28.805 28.738 0.025 0.000 1.043 333 Q HN 0.879 nan 8.270 nan 0.000 0.505 334 G N 1.518 110.321 108.800 0.005 0.000 2.155 334 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 334 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 334 G C 0.327 175.216 174.900 -0.019 0.000 0.983 334 G CA 0.572 45.669 45.100 -0.005 0.000 0.676 334 G HN 0.369 nan 8.290 nan 0.000 0.528 335 D N 0.311 120.705 120.400 -0.011 0.000 2.348 335 D HA 0.408 5.049 4.640 0.002 0.000 0.216 335 D C 1.329 177.626 176.300 -0.006 0.000 0.970 335 D CA 1.635 55.622 54.000 -0.022 0.000 0.889 335 D CB 0.192 41.005 40.800 0.022 0.000 0.912 335 D HN 1.250 nan 8.370 nan 0.000 0.524 336 A N -0.084 122.749 122.820 0.022 0.000 2.599 336 A HA 0.313 4.635 4.320 0.002 0.000 0.294 336 A C -0.405 177.148 177.584 -0.053 0.000 1.055 336 A CA -0.686 51.410 52.037 0.099 0.000 0.683 336 A CB 0.955 20.020 19.000 0.110 0.000 1.278 336 A HN -0.205 nan 8.150 nan 0.000 0.412 337 D N 0.117 120.439 120.400 -0.131 0.000 2.301 337 D HA 0.194 4.835 4.640 0.002 0.000 0.206 337 D C 0.175 176.178 176.300 -0.494 0.000 0.979 337 D CA 1.138 54.883 54.000 -0.426 0.000 0.874 337 D CB 0.386 40.708 40.800 -0.797 0.000 0.968 337 D HN 0.435 nan 8.370 nan 0.000 0.510 338 L N 0.559 121.559 121.223 -0.372 0.000 2.409 338 L HA 0.450 4.791 4.340 0.002 0.000 0.262 338 L C -0.933 175.736 176.870 -0.335 0.000 0.992 338 L CA -0.955 53.685 54.840 -0.333 0.000 0.817 338 L CB 3.272 45.125 42.059 -0.343 0.000 1.350 338 L HN -0.366 nan 8.230 nan 0.000 0.411 339 V N 0.849 120.580 119.914 -0.306 0.000 2.444 339 V HA 0.430 4.551 4.120 0.002 0.000 0.294 339 V C -0.016 175.850 176.094 -0.381 0.000 1.022 339 V CA -0.536 61.501 62.300 -0.439 0.000 0.850 339 V CB 1.768 33.346 31.823 -0.409 0.000 0.992 339 V HN 0.860 nan 8.190 nan 0.000 0.426 340 S N 4.703 120.139 115.700 -0.440 0.000 2.541 340 S HA 0.754 5.225 4.470 0.002 0.000 0.283 340 S C -1.144 173.263 174.600 -0.321 0.000 1.196 340 S CA -0.541 57.508 58.200 -0.253 0.000 1.062 340 S CB 0.917 64.001 63.200 -0.192 0.000 1.009 340 S HN 0.475 nan 8.310 nan 0.000 0.502 341 Y N 1.273 121.617 120.300 0.073 0.000 2.341 341 Y HA 0.613 5.164 4.550 0.002 0.000 0.338 341 Y C 1.156 177.125 175.900 0.114 0.000 0.965 341 Y CA -0.527 57.637 58.100 0.106 0.000 1.108 341 Y CB 2.115 40.621 38.460 0.077 0.000 1.180 341 Y HN 0.915 nan 8.280 nan 0.000 0.458 342 G N 2.314 111.191 108.800 0.128 0.000 2.548 342 G HA2 0.019 3.980 3.960 0.002 0.000 0.221 342 G HA3 0.019 3.980 3.960 0.002 0.000 0.221 342 G C 1.263 176.107 174.900 -0.093 0.000 1.796 342 G CA -0.202 44.893 45.100 -0.008 0.000 0.889 342 G HN 0.605 nan 8.290 nan 0.000 0.599 343 R N 0.073 120.411 120.500 -0.271 0.000 2.112 343 R HA -0.051 4.290 4.340 0.002 0.000 0.242 343 R C 2.645 178.774 176.300 -0.284 0.000 1.137 343 R CA 1.475 57.243 56.100 -0.554 0.000 0.944 343 R CB -0.783 28.865 30.300 -1.087 0.000 0.857 343 R HN 0.273 nan 8.270 nan 0.000 0.435 344 L N -0.566 120.630 121.223 -0.045 0.000 2.261 344 L HA -0.181 4.161 4.340 0.002 0.000 0.216 344 L C 2.079 178.912 176.870 -0.063 0.000 1.114 344 L CA 0.738 55.611 54.840 0.055 0.000 0.777 344 L CB -0.272 41.814 42.059 0.045 0.000 0.910 344 L HN 0.139 nan 8.230 nan 0.000 0.440 345 F N -0.061 119.820 119.950 -0.115 0.000 2.512 345 F HA -0.011 4.517 4.527 0.002 0.000 0.296 345 F C 2.143 177.809 175.800 -0.223 0.000 1.110 345 F CA 0.518 58.421 58.000 -0.162 0.000 1.446 345 F CB -0.127 38.804 39.000 -0.115 0.000 1.092 345 F HN -0.070 nan 8.300 nan 0.000 0.554 346 I N -0.654 119.899 120.570 -0.028 0.000 2.202 346 I HA -0.276 3.895 4.170 0.002 0.000 0.242 346 I C 2.179 178.040 176.117 -0.426 0.000 1.091 346 I CA 1.789 63.016 61.300 -0.121 0.000 1.368 346 I CB -0.460 37.422 38.000 -0.196 0.000 1.058 346 I HN 0.113 nan 8.210 nan 0.000 0.410 347 S N -0.836 114.529 115.700 -0.559 0.000 2.556 347 S HA 0.143 4.614 4.470 0.002 0.000 0.216 347 S C 0.282 174.619 174.600 -0.438 0.000 0.970 347 S CA -0.387 57.193 58.200 -1.034 0.000 0.912 347 S CB -0.356 62.444 63.200 -0.667 0.000 0.790 347 S HN 0.347 nan 8.310 nan 0.000 0.504 348 N N 2.147 120.678 118.700 -0.283 0.000 2.716 348 N HA 0.396 5.137 4.740 0.002 0.000 0.253 348 N C -2.634 172.723 175.510 -0.255 0.000 1.170 348 N CA -1.613 51.284 53.050 -0.255 0.000 0.807 348 N CB 1.804 40.133 38.487 -0.263 0.000 1.183 348 N HN -0.010 nan 8.380 nan 0.000 0.524 349 P HA -0.185 nan 4.420 nan 0.000 0.216 349 P C -0.035 177.173 177.300 -0.154 0.000 1.154 349 P CA 1.463 64.347 63.100 -0.360 0.000 0.865 349 P CB 0.091 31.167 31.700 -1.040 0.000 0.789 350 D N -1.192 119.072 120.400 -0.227 0.000 3.071 350 D HA 0.042 4.683 4.640 0.002 0.000 0.259 350 D C 1.226 177.426 176.300 -0.165 0.000 1.331 350 D CA -0.539 53.444 54.000 -0.029 0.000 0.861 350 D CB -0.763 40.128 40.800 0.152 0.000 1.059 350 D HN -0.012 nan 8.370 nan 0.000 0.486 351 L N 0.232 121.226 121.223 -0.380 0.000 2.079 351 L HA -0.172 4.169 4.340 0.002 0.000 0.210 351 L C 1.795 178.385 176.870 -0.467 0.000 1.081 351 L CA 1.461 55.941 54.840 -0.600 0.000 0.752 351 L CB -0.264 41.055 42.059 -1.232 0.000 0.896 351 L HN 0.076 nan 8.230 nan 0.000 0.433 352 V N -0.551 119.152 119.914 -0.351 0.000 2.287 352 V HA -0.348 3.774 4.120 0.002 0.000 0.248 352 V C 2.552 178.620 176.094 -0.043 0.000 1.053 352 V CA 2.194 64.372 62.300 -0.204 0.000 1.027 352 V CB -0.702 31.020 31.823 -0.168 0.000 0.646 352 V HN 0.604 nan 8.190 nan 0.000 0.447 353 M N 0.144 119.714 119.600 -0.049 0.000 2.159 353 M HA -0.128 4.354 4.480 0.002 0.000 0.263 353 M C 2.197 178.446 176.300 -0.086 0.000 1.063 353 M CA 1.788 57.057 55.300 -0.052 0.000 1.110 353 M CB -0.551 32.043 32.600 -0.010 0.000 1.374 353 M HN 0.142 nan 8.290 nan 0.000 0.411 354 R N -0.358 120.078 120.500 -0.105 0.000 2.081 354 R HA -0.061 4.280 4.340 0.002 0.000 0.235 354 R C 2.253 178.490 176.300 -0.106 0.000 1.131 354 R CA 1.777 57.811 56.100 -0.110 0.000 0.960 354 R CB -0.674 29.544 30.300 -0.138 0.000 0.856 354 R HN 0.431 nan 8.270 nan 0.000 0.436 355 I N 1.018 121.522 120.570 -0.110 0.000 2.286 355 I HA -0.291 3.880 4.170 0.002 0.000 0.248 355 I C 2.668 178.810 176.117 0.041 0.000 1.115 355 I CA 1.273 62.548 61.300 -0.042 0.000 1.392 355 I CB -0.241 37.710 38.000 -0.081 0.000 1.065 355 I HN 0.184 nan 8.210 nan 0.000 0.418 356 K N 1.276 121.644 120.400 -0.053 0.000 2.097 356 K HA -0.123 4.198 4.320 0.002 0.000 0.205 356 K C 1.983 178.419 176.600 -0.273 0.000 1.050 356 K CA 1.228 57.231 56.287 -0.473 0.000 0.938 356 K CB 0.072 31.967 32.500 -1.009 0.000 0.718 356 K HN 0.304 nan 8.250 nan 0.000 0.442 357 L N 0.346 121.462 121.223 -0.178 0.000 2.509 357 L HA 0.048 4.389 4.340 0.002 0.000 0.222 357 L C 0.602 177.424 176.870 -0.080 0.000 1.123 357 L CA 0.165 54.931 54.840 -0.122 0.000 0.856 357 L CB -0.448 41.553 42.059 -0.098 0.000 0.985 357 L HN 0.415 nan 8.230 nan 0.000 0.456 358 N N 0.529 119.188 118.700 -0.069 0.000 2.758 358 N HA -0.167 4.574 4.740 0.002 0.000 0.248 358 N C 0.038 175.520 175.510 -0.046 0.000 1.076 358 N CA 0.091 53.114 53.050 -0.046 0.000 0.696 358 N CB -0.191 38.278 38.487 -0.031 0.000 0.979 358 N HN 0.371 nan 8.380 nan 0.000 0.550 359 A N 0.726 123.512 122.820 -0.056 0.000 2.302 359 A HA 0.613 4.934 4.320 0.002 0.000 0.285 359 A C -2.060 175.495 177.584 -0.048 0.000 1.105 359 A CA -0.936 51.072 52.037 -0.047 0.000 0.816 359 A CB 0.437 19.409 19.000 -0.048 0.000 1.067 359 A HN 0.234 nan 8.150 nan 0.000 0.489 360 P HA 0.234 nan 4.420 nan 0.000 0.266 360 P C -0.861 176.411 177.300 -0.047 0.000 1.195 360 P CA 0.336 63.415 63.100 -0.036 0.000 0.768 360 P CB 0.314 31.999 31.700 -0.025 0.000 0.838 361 L N 2.754 123.947 121.223 -0.050 0.000 2.344 361 L HA 0.406 4.747 4.340 0.002 0.000 0.272 361 L C 0.636 177.477 176.870 -0.048 0.000 1.035 361 L CA -0.976 53.827 54.840 -0.062 0.000 0.807 361 L CB 0.832 42.852 42.059 -0.065 0.000 1.237 361 L HN 0.305 nan 8.230 nan 0.000 0.442 362 N N 1.585 120.255 118.700 -0.049 0.000 2.524 362 N HA 0.179 4.920 4.740 0.002 0.000 0.283 362 N C -0.574 174.910 175.510 -0.044 0.000 1.142 362 N CA -0.534 52.501 53.050 -0.025 0.000 0.984 362 N CB 1.185 39.677 38.487 0.009 0.000 1.155 362 N HN 0.497 nan 8.380 nan 0.000 0.467 363 K N 0.388 120.751 120.400 -0.062 0.000 2.219 363 K HA 0.294 4.616 4.320 0.002 0.000 0.258 363 K C -0.551 176.004 176.600 -0.076 0.000 1.008 363 K CA -0.271 55.895 56.287 -0.203 0.000 0.928 363 K CB 0.267 32.646 32.500 -0.201 0.000 0.983 363 K HN 0.405 nan 8.250 nan 0.000 0.484 364 F N -0.727 119.266 119.950 0.071 0.000 2.470 364 F HA 0.431 4.960 4.527 0.002 0.000 0.329 364 F C -0.478 175.436 175.800 0.190 0.000 1.072 364 F CA -1.380 56.702 58.000 0.136 0.000 0.989 364 F CB 0.728 39.837 39.000 0.181 0.000 1.193 364 F HN 0.332 nan 8.300 nan 0.000 0.481 365 N N 2.579 121.583 118.700 0.505 0.000 2.609 365 N HA 0.169 4.910 4.740 0.002 0.000 0.234 365 N C 0.879 176.297 175.510 -0.155 0.000 1.001 365 N CA -0.426 52.734 53.050 0.184 0.000 0.926 365 N CB 1.633 40.224 38.487 0.174 0.000 1.130 365 N HN 0.825 nan 8.380 nan 0.000 0.510 366 R N 2.534 122.734 120.500 -0.501 0.000 2.139 366 R HA -0.127 4.214 4.340 0.002 0.000 0.243 366 R C 1.192 177.116 176.300 -0.627 0.000 1.145 366 R CA 1.501 56.835 56.100 -1.277 0.000 0.976 366 R CB 0.168 30.081 30.300 -0.645 0.000 0.866 366 R HN 0.360 nan 8.270 nan 0.000 0.449 367 K N -1.023 119.241 120.400 -0.227 0.000 2.152 367 K HA -0.121 4.200 4.320 0.002 0.000 0.206 367 K C 1.383 177.992 176.600 0.014 0.000 1.048 367 K CA 1.608 57.864 56.287 -0.051 0.000 0.933 367 K CB -0.053 32.441 32.500 -0.010 0.000 0.721 367 K HN 0.091 nan 8.250 nan 0.000 0.447 368 T N 0.254 114.823 114.554 0.025 0.000 3.243 368 T HA 0.114 4.466 4.350 0.002 0.000 0.264 368 T C 0.679 175.517 174.700 0.229 0.000 1.000 368 T CA -0.347 61.824 62.100 0.118 0.000 0.901 368 T CB -0.125 68.804 68.868 0.102 0.000 1.083 368 T HN -0.043 nan 8.240 nan 0.000 0.559 369 F N 0.711 120.626 119.950 -0.059 0.000 2.163 369 F HA 0.203 4.731 4.527 0.002 0.000 0.297 369 F C 0.956 176.475 175.800 -0.469 0.000 1.094 369 F CA 0.578 58.371 58.000 -0.345 0.000 1.290 369 F CB -0.320 38.246 39.000 -0.724 0.000 1.017 369 F HN 0.378 nan 8.300 nan 0.000 0.483 370 Y N -0.679 119.817 120.300 0.327 0.000 2.660 370 Y HA 0.195 4.746 4.550 0.002 0.000 0.254 370 Y C 1.139 177.132 175.900 0.155 0.000 1.176 370 Y CA -0.903 57.336 58.100 0.231 0.000 1.195 370 Y CB -1.033 37.621 38.460 0.324 0.000 1.190 370 Y HN -0.191 nan 8.280 nan 0.000 0.535 371 T N -2.359 112.312 114.554 0.194 0.000 2.732 371 T HA 0.137 4.488 4.350 0.002 0.000 0.287 371 T C 0.831 175.544 174.700 0.023 0.000 0.993 371 T CA -0.378 61.789 62.100 0.112 0.000 0.966 371 T CB 0.971 69.883 68.868 0.074 0.000 1.047 371 T HN -0.002 nan 8.240 nan 0.000 0.527 372 Q N -0.570 119.218 119.800 -0.020 0.000 2.282 372 Q HA 0.285 4.626 4.340 0.002 0.000 0.206 372 Q C -0.163 175.745 176.000 -0.154 0.000 0.878 372 Q CA -0.006 55.730 55.803 -0.112 0.000 0.944 372 Q CB -0.026 28.625 28.738 -0.146 0.000 1.100 372 Q HN 0.793 nan 8.270 nan 0.000 0.509 373 D N 1.199 121.536 120.400 -0.106 0.000 2.458 373 D HA -0.022 4.619 4.640 0.002 0.000 0.243 373 D C -1.294 174.936 176.300 -0.116 0.000 1.146 373 D CA -1.217 52.731 54.000 -0.086 0.000 0.877 373 D CB 1.101 41.879 40.800 -0.037 0.000 1.176 373 D HN -0.000 nan 8.370 nan 0.000 0.461 374 P HA -0.114 nan 4.420 nan 0.000 0.226 374 P C 0.664 178.046 177.300 0.136 0.000 1.153 374 P CA 0.672 63.758 63.100 -0.024 0.000 0.777 374 P CB 0.525 32.222 31.700 -0.006 0.000 0.794 375 V N -1.091 118.881 119.914 0.097 0.000 3.054 375 V HA 0.042 4.163 4.120 0.002 0.000 0.227 375 V C 1.141 177.289 176.094 0.090 0.000 1.252 375 V CA 0.166 62.538 62.300 0.121 0.000 1.279 375 V CB -0.142 31.720 31.823 0.066 0.000 1.118 375 V HN -0.252 nan 8.190 nan 0.000 0.504 376 V N 2.689 122.623 119.914 0.033 0.000 2.539 376 V HA 0.301 4.422 4.120 0.002 0.000 0.300 376 V C 1.584 177.679 176.094 0.000 0.000 1.019 376 V CA 1.593 63.886 62.300 -0.011 0.000 1.160 376 V CB -0.350 31.464 31.823 -0.015 0.000 0.901 376 V HN 0.855 nan 8.190 nan 0.000 0.481 377 G N 3.701 112.431 108.800 -0.117 0.000 2.180 377 G HA2 -0.362 3.599 3.960 0.002 0.000 0.263 377 G HA3 -0.362 3.599 3.960 0.002 0.000 0.263 377 G C 0.374 175.401 174.900 0.212 0.000 0.989 377 G CA 1.075 46.116 45.100 -0.098 0.000 0.692 377 G HN 0.878 nan 8.290 nan 0.000 0.526 378 Y N 0.157 120.468 120.300 0.018 0.000 2.886 378 Y HA 0.245 4.796 4.550 0.002 0.000 0.244 378 Y C 2.576 178.616 175.900 0.233 0.000 1.017 378 Y CA 2.077 60.236 58.100 0.098 0.000 1.389 378 Y CB 0.221 38.661 38.460 -0.033 0.000 1.477 378 Y HN 0.424 nan 8.280 nan 0.000 0.466 379 T N -2.514 112.128 114.554 0.146 0.000 3.040 379 T HA 0.136 4.487 4.350 0.002 0.000 0.266 379 T C 0.305 175.062 174.700 0.095 0.000 1.005 379 T CA 0.356 62.511 62.100 0.092 0.000 0.906 379 T CB -0.099 68.826 68.868 0.095 0.000 1.082 379 T HN 0.339 nan 8.240 nan 0.000 0.531 380 D N 0.089 120.509 120.400 0.033 0.000 2.358 380 D HA 0.053 4.694 4.640 0.002 0.000 0.224 380 D C -0.463 175.811 176.300 -0.044 0.000 1.123 380 D CA -0.605 53.389 54.000 -0.009 0.000 0.833 380 D CB -0.686 40.083 40.800 -0.051 0.000 0.946 380 D HN 0.375 nan 8.370 nan 0.000 0.505 381 Y N 2.074 122.378 120.300 0.007 0.000 2.359 381 Y HA 0.280 4.831 4.550 0.002 0.000 0.334 381 Y C -1.673 174.173 175.900 -0.091 0.000 1.058 381 Y CA -2.241 55.843 58.100 -0.026 0.000 1.244 381 Y CB 0.684 39.123 38.460 -0.034 0.000 1.187 381 Y HN -0.055 nan 8.280 nan 0.000 0.510 382 P HA 0.061 nan 4.420 nan 0.000 0.272 382 P C -0.785 176.494 177.300 -0.036 0.000 1.223 382 P CA 0.049 63.194 63.100 0.074 0.000 0.784 382 P CB 0.812 32.571 31.700 0.099 0.000 0.923 383 F N 0.243 120.220 119.950 0.046 0.000 2.362 383 F HA 0.376 4.904 4.527 0.002 0.000 0.311 383 F C 1.558 177.366 175.800 0.013 0.000 1.161 383 F CA -0.286 57.728 58.000 0.024 0.000 1.085 383 F CB -0.388 38.623 39.000 0.019 0.000 1.311 383 F HN 0.189 nan 8.300 nan 0.000 0.524 384 L N 0.000 121.341 121.223 0.197 0.000 2.949 384 L HA 0.000 4.341 4.340 0.002 0.000 0.249 384 L CA 0.000 54.901 54.840 0.101 0.000 0.813 384 L CB 0.000 42.097 42.059 0.064 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502