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 2a87_1_A DATA FIRST_RESID 10 DATA SEQUENCE AHHPVRDVIV IGSGPAGYTA ALYAARAQLA PLVFEGTSFG GALMTTTDVE DATA SEQUENCE NYPGFRNGIT GPELMDEMRE QALRFGADLR MEDVESVSLH GPLKSVVTAD DATA SEQUENCE GQTHRARAVI LAMGAAARYL QVPGEQELLG RGVSSCATCD GFFFRDQDIA DATA SEQUENCE VIGGGDSAME EATFLTRFAR SVTLVHRRDE FRASKIMLDR ARNNDKIRFL DATA SEQUENCE TNHTVVAVDG DTTVTGLRVR DTNTGAETTL PVTGVFVAIG HEPRSGLVRE DATA SEQUENCE AIDVDPDGYV LVQGRTTSTS LPGVFAAGDL VDRTYRQAVT AAGSGCAAAI DATA SEQUENCE DAERWLAEHA ATG 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.257 177.584 -0.546 0.000 1.274 10 A CA 0.000 51.768 52.037 -0.449 0.000 0.836 10 A CB 0.000 18.744 19.000 -0.428 0.000 0.831 11 H N 1.835 120.764 119.070 -0.235 0.000 2.685 11 H HA 0.325 4.883 4.556 0.003 0.000 0.286 11 H C -0.745 174.477 175.328 -0.177 0.000 1.102 11 H CA 0.111 56.070 56.048 -0.149 0.000 1.254 11 H CB 0.143 29.870 29.762 -0.058 0.000 1.397 11 H HN 0.645 nan 8.280 nan 0.000 0.473 12 H N 2.185 121.328 119.070 0.120 0.000 3.118 12 H HA 0.286 4.844 4.556 0.003 0.000 0.266 12 H C -0.963 174.416 175.328 0.085 0.000 1.465 12 H CA -0.584 55.514 56.048 0.084 0.000 1.460 12 H CB -0.586 29.212 29.762 0.060 0.000 1.661 12 H HN 0.698 nan 8.280 nan 0.000 0.516 13 P HA 0.134 nan 4.420 nan 0.000 0.272 13 P C 0.024 177.394 177.300 0.115 0.000 1.243 13 P CA -0.294 62.873 63.100 0.113 0.000 0.803 13 P CB 0.646 32.396 31.700 0.083 0.000 0.974 14 V N 2.142 122.112 119.914 0.094 0.000 2.407 14 V HA 0.283 4.405 4.120 0.003 0.000 0.278 14 V C 0.832 176.985 176.094 0.098 0.000 1.037 14 V CA -0.229 62.128 62.300 0.096 0.000 0.900 14 V CB 1.203 33.078 31.823 0.087 0.000 0.983 14 V HN 0.705 nan 8.190 nan 0.000 0.459 15 R N 3.041 123.605 120.500 0.106 0.000 2.641 15 R HA 0.208 4.550 4.340 0.003 0.000 0.269 15 R C 0.239 176.607 176.300 0.114 0.000 1.074 15 R CA -0.595 55.566 56.100 0.103 0.000 1.133 15 R CB 0.795 31.156 30.300 0.102 0.000 1.029 15 R HN 0.645 nan 8.270 nan 0.000 0.488 16 D N 0.530 120.996 120.400 0.109 0.000 2.149 16 D HA -0.005 4.637 4.640 0.003 0.000 0.206 16 D C 0.367 176.752 176.300 0.142 0.000 0.967 16 D CA 1.323 55.404 54.000 0.134 0.000 0.848 16 D CB 0.395 41.265 40.800 0.117 0.000 0.998 16 D HN 0.174 nan 8.370 nan 0.000 0.474 17 V N 1.139 121.118 119.914 0.108 0.000 2.709 17 V HA 0.442 4.564 4.120 0.003 0.000 0.308 17 V C -0.214 175.928 176.094 0.080 0.000 1.062 17 V CA -0.843 61.515 62.300 0.097 0.000 0.901 17 V CB 2.718 34.585 31.823 0.074 0.000 1.003 17 V HN -0.114 nan 8.190 nan 0.000 0.425 18 I N 3.267 123.892 120.570 0.092 0.000 2.441 18 I HA 0.567 4.739 4.170 0.003 0.000 0.295 18 I C -0.694 175.471 176.117 0.081 0.000 0.994 18 I CA -0.920 60.437 61.300 0.095 0.000 1.144 18 I CB 2.275 40.382 38.000 0.178 0.000 1.314 18 I HN 0.385 nan 8.210 nan 0.000 0.445 19 V N 7.012 126.956 119.914 0.049 0.000 2.398 19 V HA 0.414 4.536 4.120 0.003 0.000 0.286 19 V C 0.046 176.185 176.094 0.076 0.000 1.026 19 V CA -0.559 61.764 62.300 0.038 0.000 0.868 19 V CB 1.593 33.410 31.823 -0.010 0.000 0.982 19 V HN 0.427 nan 8.190 nan 0.000 0.443 20 I N 4.494 125.108 120.570 0.074 0.000 2.307 20 I HA 0.744 4.915 4.170 0.003 0.000 0.289 20 I C 0.698 176.828 176.117 0.023 0.000 1.021 20 I CA -0.040 61.309 61.300 0.080 0.000 1.224 20 I CB 1.024 39.059 38.000 0.058 0.000 1.376 20 I HN 0.885 nan 8.210 nan 0.000 0.470 21 G N 3.632 112.435 108.800 0.005 0.000 2.764 21 G HA2 -0.048 3.914 3.960 0.003 0.000 0.678 21 G HA3 -0.048 3.914 3.960 0.003 0.000 0.678 21 G C -0.664 174.137 174.900 -0.165 0.000 1.341 21 G CA -0.835 44.240 45.100 -0.042 0.000 0.836 21 G HN 0.517 nan 8.290 nan 0.000 0.632 22 S N -0.020 115.571 115.700 -0.183 0.000 2.481 22 S HA 0.929 5.401 4.470 0.003 0.000 0.267 22 S C 1.170 175.632 174.600 -0.230 0.000 1.174 22 S CA 0.949 58.889 58.200 -0.433 0.000 1.027 22 S CB 0.562 63.663 63.200 -0.165 0.000 1.117 22 S HN 2.697 nan 8.310 nan 0.000 0.495 23 G N 1.052 109.810 108.800 -0.071 0.000 2.758 23 G HA2 -0.112 3.850 3.960 0.003 0.000 0.686 23 G HA3 -0.112 3.850 3.960 0.003 0.000 0.686 23 G C -2.354 172.634 174.900 0.147 0.000 1.389 23 G CA -0.386 44.773 45.100 0.099 0.000 0.845 23 G HN 0.398 nan 8.290 nan 0.000 0.572 24 P HA -0.144 nan 4.420 nan 0.000 0.216 24 P C 2.084 179.476 177.300 0.154 0.000 1.153 24 P CA 2.983 66.194 63.100 0.186 0.000 0.858 24 P CB -0.156 31.641 31.700 0.162 0.000 0.789 25 A N 0.320 123.200 122.820 0.100 0.000 1.858 25 A HA -0.051 4.271 4.320 0.003 0.000 0.216 25 A C 2.650 180.260 177.584 0.044 0.000 1.190 25 A CA 2.175 54.252 52.037 0.067 0.000 0.617 25 A CB -1.932 17.098 19.000 0.050 0.000 0.827 25 A HN 0.281 nan 8.150 nan 0.000 0.443 26 G N -1.561 107.235 108.800 -0.006 0.000 2.459 26 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 26 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 26 G C 1.529 176.406 174.900 -0.038 0.000 1.183 26 G CA 1.254 46.307 45.100 -0.078 0.000 0.776 26 G HN 0.601 nan 8.290 nan 0.000 0.552 27 Y N 0.756 121.091 120.300 0.059 0.000 2.293 27 Y HA -0.072 4.480 4.550 0.003 0.000 0.291 27 Y C 3.377 179.335 175.900 0.097 0.000 1.137 27 Y CA 1.240 59.376 58.100 0.061 0.000 1.202 27 Y CB -0.109 38.381 38.460 0.050 0.000 0.990 27 Y HN 0.140 nan 8.280 nan 0.000 0.537 28 T N -0.191 114.518 114.554 0.259 0.000 2.737 28 T HA -0.204 4.148 4.350 0.003 0.000 0.265 28 T C 2.215 177.053 174.700 0.229 0.000 1.038 28 T CA 1.172 63.420 62.100 0.247 0.000 1.144 28 T CB -0.548 68.428 68.868 0.180 0.000 0.866 28 T HN 0.451 nan 8.240 nan 0.000 0.434 29 A N 1.561 124.455 122.820 0.123 0.000 1.908 29 A HA 0.046 4.367 4.320 0.003 0.000 0.218 29 A C 2.630 180.290 177.584 0.127 0.000 1.181 29 A CA 2.012 54.099 52.037 0.083 0.000 0.627 29 A CB -1.131 17.886 19.000 0.028 0.000 0.818 29 A HN 0.517 nan 8.150 nan 0.000 0.445 30 A N -0.401 122.500 122.820 0.134 0.000 1.902 30 A HA 0.004 4.326 4.320 0.003 0.000 0.217 30 A C 2.134 179.819 177.584 0.168 0.000 1.181 30 A CA 1.752 53.868 52.037 0.131 0.000 0.623 30 A CB -0.631 18.456 19.000 0.144 0.000 0.818 30 A HN 0.930 nan 8.150 nan 0.000 0.443 31 L N -1.593 119.764 121.223 0.224 0.000 2.017 31 L HA -0.129 4.213 4.340 0.003 0.000 0.208 31 L C 2.203 179.150 176.870 0.128 0.000 1.073 31 L CA 2.037 57.013 54.840 0.227 0.000 0.745 31 L CB -1.163 41.052 42.059 0.260 0.000 0.894 31 L HN 0.401 nan 8.230 nan 0.000 0.432 32 Y N 0.138 120.454 120.300 0.027 0.000 2.184 32 Y HA -0.031 4.521 4.550 0.004 0.000 0.290 32 Y C 2.661 178.535 175.900 -0.043 0.000 1.129 32 Y CA 1.655 59.734 58.100 -0.035 0.000 1.144 32 Y CB -1.070 37.372 38.460 -0.031 0.000 0.995 32 Y HN 0.314 nan 8.280 nan 0.000 0.513 33 A N 0.117 123.021 122.820 0.139 0.000 1.883 33 A HA -0.215 4.106 4.320 0.003 0.000 0.217 33 A C 2.459 180.068 177.584 0.041 0.000 1.186 33 A CA 2.176 54.255 52.037 0.070 0.000 0.624 33 A CB -1.390 17.647 19.000 0.062 0.000 0.822 33 A HN 0.427 nan 8.150 nan 0.000 0.444 34 A N -0.487 122.367 122.820 0.056 0.000 1.865 34 A HA -0.232 4.090 4.320 0.003 0.000 0.217 34 A C 2.265 179.849 177.584 0.000 0.000 1.191 34 A CA 1.990 54.064 52.037 0.063 0.000 0.623 34 A CB -0.577 18.506 19.000 0.139 0.000 0.826 34 A HN 0.530 nan 8.150 nan 0.000 0.444 35 R N -0.590 119.832 120.500 -0.131 0.000 2.159 35 R HA -0.075 4.267 4.340 0.003 0.000 0.237 35 R C 1.776 177.950 176.300 -0.209 0.000 1.131 35 R CA 1.101 56.981 56.100 -0.367 0.000 0.982 35 R CB -0.304 29.523 30.300 -0.790 0.000 0.868 35 R HN 0.470 nan 8.270 nan 0.000 0.453 36 A N 0.382 123.135 122.820 -0.111 0.000 2.276 36 A HA 0.022 4.344 4.320 0.003 0.000 0.212 36 A C -0.065 177.506 177.584 -0.020 0.000 1.230 36 A CA -0.016 51.989 52.037 -0.054 0.000 0.844 36 A CB 0.232 19.225 19.000 -0.013 0.000 0.860 36 A HN 0.382 nan 8.150 nan 0.000 0.486 37 Q N -1.292 118.499 119.800 -0.015 0.000 2.468 37 Q HA -0.201 4.141 4.340 0.003 0.000 0.289 37 Q C 0.420 176.435 176.000 0.024 0.000 1.299 37 Q CA 1.041 56.850 55.803 0.010 0.000 0.838 37 Q CB -2.549 26.192 28.738 0.006 0.000 1.195 37 Q HN 0.753 nan 8.270 nan 0.000 0.456 38 L N -1.370 119.872 121.223 0.031 0.000 2.592 38 L HA 0.326 4.668 4.340 0.003 0.000 0.227 38 L C 1.054 177.953 176.870 0.049 0.000 1.127 38 L CA 0.269 55.136 54.840 0.045 0.000 0.884 38 L CB -0.041 42.048 42.059 0.051 0.000 1.065 38 L HN 0.385 nan 8.230 nan 0.000 0.457 39 A N 0.450 123.296 122.820 0.043 0.000 2.362 39 A HA -0.138 4.184 4.320 0.003 0.000 0.290 39 A C -2.288 175.317 177.584 0.034 0.000 1.441 39 A CA -0.398 51.663 52.037 0.040 0.000 0.743 39 A CB -1.931 17.095 19.000 0.044 0.000 1.125 39 A HN 0.218 nan 8.150 nan 0.000 0.378 40 P HA 0.446 nan 4.420 nan 0.000 0.276 40 P C -0.224 177.058 177.300 -0.030 0.000 1.230 40 P CA -0.358 62.751 63.100 0.015 0.000 0.776 40 P CB 0.879 32.595 31.700 0.026 0.000 0.888 41 L N 5.223 126.407 121.223 -0.064 0.000 2.272 41 L HA 0.406 4.748 4.340 0.003 0.000 0.289 41 L C -0.997 175.690 176.870 -0.305 0.000 1.032 41 L CA -0.315 54.404 54.840 -0.201 0.000 0.810 41 L CB 1.104 43.048 42.059 -0.191 0.000 1.205 41 L HN 0.069 nan 8.230 nan 0.000 0.422 42 V N 5.998 125.677 119.914 -0.391 0.000 2.409 42 V HA 0.389 4.511 4.120 0.003 0.000 0.291 42 V C -0.493 175.309 176.094 -0.486 0.000 1.020 42 V CA -0.396 61.712 62.300 -0.320 0.000 0.848 42 V CB 1.222 32.946 31.823 -0.165 0.000 0.990 42 V HN 0.497 nan 8.190 nan 0.000 0.430 43 F N 3.170 123.071 119.950 -0.081 0.000 2.375 43 F HA 0.367 4.896 4.527 0.003 0.000 0.362 43 F C 1.518 177.275 175.800 -0.073 0.000 1.129 43 F CA -0.248 57.702 58.000 -0.084 0.000 1.154 43 F CB 0.932 39.876 39.000 -0.094 0.000 1.205 43 F HN 0.589 nan 8.300 nan 0.000 0.513 44 E N 2.402 122.636 120.200 0.056 0.000 2.216 44 E HA 0.179 4.531 4.350 0.003 0.000 0.192 44 E C 1.055 177.726 176.600 0.118 0.000 0.988 44 E CA 0.476 56.888 56.400 0.020 0.000 0.834 44 E CB 0.094 29.790 29.700 -0.007 0.000 0.772 44 E HN 0.840 nan 8.360 nan 0.000 0.479 45 G N 0.538 109.425 108.800 0.144 0.000 2.712 45 G HA2 -0.241 3.721 3.960 0.003 0.000 0.686 45 G HA3 -0.241 3.721 3.960 0.003 0.000 0.686 45 G C 0.316 175.319 174.900 0.172 0.000 1.181 45 G CA -0.133 45.048 45.100 0.135 0.000 0.762 45 G HN 0.019 nan 8.290 nan 0.000 0.641 46 T N -0.766 113.862 114.554 0.122 0.000 2.962 46 T HA 0.142 4.494 4.350 0.003 0.000 0.270 46 T C 1.659 176.426 174.700 0.112 0.000 1.088 46 T CA 2.460 64.632 62.100 0.119 0.000 1.127 46 T CB -0.227 68.683 68.868 0.070 0.000 0.883 46 T HN 1.798 nan 8.240 nan 0.000 0.493 47 S N 1.442 117.188 115.700 0.077 0.000 2.150 47 S HA 0.497 4.969 4.470 0.003 0.000 0.171 47 S C -0.245 174.348 174.600 -0.011 0.000 1.620 47 S CA -1.218 56.973 58.200 -0.015 0.000 1.190 47 S CB -0.800 62.385 63.200 -0.025 0.000 1.102 47 S HN 0.380 nan 8.310 nan 0.000 0.464 48 F N 1.642 121.616 119.950 0.041 0.000 2.362 48 F HA 0.935 5.464 4.527 0.003 0.000 0.311 48 F C 1.234 177.074 175.800 0.068 0.000 1.161 48 F CA 0.069 58.099 58.000 0.051 0.000 1.085 48 F CB 0.167 39.212 39.000 0.076 0.000 1.311 48 F HN 0.540 nan 8.300 nan 0.000 0.524 49 G N -0.624 108.445 108.800 0.449 0.000 2.799 49 G HA2 0.380 4.342 3.960 0.003 0.000 0.200 49 G HA3 0.380 4.342 3.960 0.003 0.000 0.200 49 G C 0.662 175.692 174.900 0.218 0.000 1.206 49 G CA 0.156 45.475 45.100 0.364 0.000 0.827 49 G HN 2.522 nan 8.290 nan 0.000 0.511 50 G N -0.778 108.096 108.800 0.124 0.000 2.409 50 G HA2 0.421 4.383 3.960 0.003 0.000 0.421 50 G HA3 0.421 4.383 3.960 0.003 0.000 0.421 50 G C 0.915 175.867 174.900 0.086 0.000 1.259 50 G CA 1.259 46.419 45.100 0.100 0.000 1.011 50 G HN 1.893 nan 8.290 nan 0.000 0.497 51 A N -0.675 122.202 122.820 0.095 0.000 2.067 51 A HA 0.307 4.629 4.320 0.003 0.000 0.219 51 A C 2.399 180.039 177.584 0.093 0.000 1.158 51 A CA 1.945 54.046 52.037 0.106 0.000 0.661 51 A CB -0.368 18.705 19.000 0.121 0.000 0.801 51 A HN 0.982 nan 8.150 nan 0.000 0.452 52 L N -0.623 120.649 121.223 0.082 0.000 2.552 52 L HA -0.013 4.329 4.340 0.003 0.000 0.227 52 L C 1.857 178.749 176.870 0.036 0.000 1.146 52 L CA 0.070 54.947 54.840 0.062 0.000 0.858 52 L CB -0.311 41.779 42.059 0.051 0.000 0.969 52 L HN 0.339 nan 8.230 nan 0.000 0.451 53 M N -0.571 119.047 119.600 0.030 0.000 2.619 53 M HA -0.033 4.449 4.480 0.003 0.000 0.251 53 M C 1.979 178.267 176.300 -0.021 0.000 1.106 53 M CA 1.160 56.456 55.300 -0.007 0.000 1.086 53 M CB -0.934 31.640 32.600 -0.044 0.000 1.465 53 M HN 0.357 nan 8.290 nan 0.000 0.506 54 T N -4.798 109.756 114.554 0.001 0.000 2.990 54 T HA 0.039 4.391 4.350 0.003 0.000 0.249 54 T C 1.077 175.776 174.700 -0.002 0.000 1.039 54 T CA 0.060 62.155 62.100 -0.009 0.000 1.036 54 T CB -0.193 68.674 68.868 -0.002 0.000 0.994 54 T HN 0.195 nan 8.240 nan 0.000 0.489 55 T N 3.225 117.790 114.554 0.020 0.000 2.784 55 T HA 0.218 4.570 4.350 0.003 0.000 0.291 55 T C 1.637 176.326 174.700 -0.019 0.000 0.942 55 T CA 0.639 62.753 62.100 0.023 0.000 1.161 55 T CB 0.657 69.564 68.868 0.065 0.000 0.885 55 T HN 0.541 nan 8.240 nan 0.000 0.534 56 T N 2.089 116.610 114.554 -0.054 0.000 2.812 56 T HA 0.046 4.398 4.350 0.003 0.000 0.264 56 T C 0.114 174.756 174.700 -0.097 0.000 1.042 56 T CA 0.622 62.668 62.100 -0.089 0.000 1.140 56 T CB 0.147 68.939 68.868 -0.128 0.000 0.870 56 T HN 0.592 nan 8.240 nan 0.000 0.445 57 D N 1.032 121.368 120.400 -0.107 0.000 2.575 57 D HA 0.469 5.111 4.640 0.003 0.000 0.250 57 D C -1.368 174.981 176.300 0.083 0.000 1.279 57 D CA -0.469 53.496 54.000 -0.058 0.000 0.925 57 D CB 2.339 43.054 40.800 -0.142 0.000 1.261 57 D HN 0.098 nan 8.370 nan 0.000 0.567 58 V N 2.986 122.946 119.914 0.077 0.000 2.348 58 V HA 0.132 4.254 4.120 0.003 0.000 0.270 58 V C 0.968 177.160 176.094 0.163 0.000 1.037 58 V CA -0.211 62.170 62.300 0.135 0.000 0.872 58 V CB 1.552 33.420 31.823 0.075 0.000 1.002 58 V HN 0.390 nan 8.190 nan 0.000 0.464 59 E N 3.278 123.600 120.200 0.204 0.000 2.489 59 E HA 0.053 4.405 4.350 0.003 0.000 0.204 59 E C 0.840 177.496 176.600 0.093 0.000 1.006 59 E CA 0.298 56.786 56.400 0.147 0.000 0.936 59 E CB 0.391 30.167 29.700 0.127 0.000 1.002 59 E HN 0.974 nan 8.360 nan 0.000 0.488 60 N N -0.813 117.957 118.700 0.116 0.000 2.351 60 N HA 0.014 4.756 4.740 0.003 0.000 0.254 60 N C -0.487 175.100 175.510 0.129 0.000 1.241 60 N CA -0.405 52.691 53.050 0.078 0.000 0.883 60 N CB 0.013 38.522 38.487 0.036 0.000 1.202 60 N HN -0.106 nan 8.380 nan 0.000 0.512 61 Y N 2.298 122.662 120.300 0.107 0.000 2.454 61 Y HA 0.419 4.971 4.550 0.003 0.000 0.345 61 Y C -2.450 173.543 175.900 0.154 0.000 0.970 61 Y CA -2.560 55.624 58.100 0.140 0.000 1.204 61 Y CB 0.923 39.498 38.460 0.191 0.000 1.122 61 Y HN 0.108 nan 8.280 nan 0.000 0.514 62 P HA 0.226 nan 4.420 nan 0.000 0.267 62 P C 0.493 177.707 177.300 -0.143 0.000 1.205 62 P CA 1.306 64.294 63.100 -0.187 0.000 0.765 62 P CB 0.894 32.448 31.700 -0.243 0.000 0.828 63 G N 1.693 110.440 108.800 -0.088 0.000 2.316 63 G HA2 -0.192 3.770 3.960 0.003 0.000 0.203 63 G HA3 -0.192 3.770 3.960 0.003 0.000 0.203 63 G C -0.115 174.576 174.900 -0.348 0.000 0.999 63 G CA -0.622 44.340 45.100 -0.230 0.000 0.649 63 G HN 0.422 nan 8.290 nan 0.000 0.489 64 F N 2.391 122.406 119.950 0.108 0.000 2.310 64 F HA 0.424 4.953 4.527 0.003 0.000 0.365 64 F C 1.685 177.523 175.800 0.062 0.000 1.080 64 F CA -0.389 57.667 58.000 0.093 0.000 1.187 64 F CB 1.048 40.122 39.000 0.124 0.000 1.465 64 F HN 0.198 nan 8.300 nan 0.000 0.496 65 R N 0.163 120.753 120.500 0.151 0.000 2.159 65 R HA -0.151 4.191 4.340 0.003 0.000 0.237 65 R C 0.440 176.807 176.300 0.113 0.000 1.131 65 R CA 1.783 57.942 56.100 0.099 0.000 0.982 65 R CB -0.137 30.196 30.300 0.055 0.000 0.868 65 R HN 0.299 nan 8.270 nan 0.000 0.453 66 N N 0.446 119.232 118.700 0.144 0.000 2.270 66 N HA 0.148 4.890 4.740 0.003 0.000 0.198 66 N C 0.146 175.724 175.510 0.114 0.000 1.117 66 N CA 0.955 54.073 53.050 0.113 0.000 0.845 66 N CB 1.170 39.716 38.487 0.097 0.000 0.980 66 N HN 0.504 nan 8.380 nan 0.000 0.486 67 G N 1.280 110.172 108.800 0.154 0.000 2.814 67 G HA2 -0.223 3.739 3.960 0.003 0.000 0.677 67 G HA3 -0.223 3.739 3.960 0.003 0.000 0.677 67 G C -0.842 174.061 174.900 0.005 0.000 1.429 67 G CA -0.396 44.773 45.100 0.115 0.000 0.868 67 G HN 0.277 nan 8.290 nan 0.000 0.553 68 I N -0.507 120.003 120.570 -0.099 0.000 2.722 68 I HA 0.613 4.785 4.170 0.003 0.000 0.295 68 I C 0.595 176.613 176.117 -0.165 0.000 1.161 68 I CA -0.678 60.467 61.300 -0.258 0.000 1.032 68 I CB 2.149 39.732 38.000 -0.695 0.000 1.244 68 I HN 0.822 nan 8.210 nan 0.000 0.421 69 T N 4.958 119.423 114.554 -0.148 0.000 2.940 69 T HA 0.133 4.485 4.350 0.003 0.000 0.309 69 T C 1.189 175.821 174.700 -0.113 0.000 1.056 69 T CA 0.982 63.018 62.100 -0.107 0.000 1.137 69 T CB 1.116 69.930 68.868 -0.090 0.000 0.976 69 T HN 0.889 nan 8.240 nan 0.000 0.547 70 G N 5.697 114.455 108.800 -0.070 0.000 2.586 70 G HA2 -0.179 3.783 3.960 0.003 0.000 0.218 70 G HA3 -0.179 3.783 3.960 0.003 0.000 0.218 70 G C -0.912 173.953 174.900 -0.058 0.000 1.216 70 G CA 0.839 45.907 45.100 -0.052 0.000 0.786 70 G HN 0.568 nan 8.290 nan 0.000 0.583 71 P HA -0.045 nan 4.420 nan 0.000 0.216 71 P C 1.625 178.897 177.300 -0.046 0.000 1.150 71 P CA 1.468 64.555 63.100 -0.021 0.000 0.843 71 P CB -0.027 31.662 31.700 -0.020 0.000 0.787 72 E N -0.896 119.252 120.200 -0.087 0.000 2.038 72 E HA -0.196 4.156 4.350 0.003 0.000 0.195 72 E C 1.880 178.384 176.600 -0.160 0.000 1.000 72 E CA 0.872 57.202 56.400 -0.117 0.000 0.803 72 E CB -0.753 28.859 29.700 -0.147 0.000 0.750 72 E HN 0.073 nan 8.360 nan 0.000 0.448 73 L N 0.769 121.860 121.223 -0.220 0.000 2.013 73 L HA -0.226 4.116 4.340 0.003 0.000 0.212 73 L C 2.122 178.887 176.870 -0.174 0.000 1.073 73 L CA 1.805 56.482 54.840 -0.272 0.000 0.753 73 L CB -0.412 41.450 42.059 -0.328 0.000 0.890 73 L HN 0.186 nan 8.230 nan 0.000 0.432 74 M N -1.017 118.522 119.600 -0.103 0.000 2.159 74 M HA -0.213 4.269 4.480 0.003 0.000 0.263 74 M C 2.067 178.282 176.300 -0.142 0.000 1.063 74 M CA 1.805 57.075 55.300 -0.049 0.000 1.110 74 M CB -1.395 31.256 32.600 0.084 0.000 1.374 74 M HN 0.377 nan 8.290 nan 0.000 0.411 75 D N 0.168 120.506 120.400 -0.103 0.000 2.178 75 D HA -0.138 4.504 4.640 0.003 0.000 0.202 75 D C 1.924 178.116 176.300 -0.179 0.000 0.974 75 D CA 0.985 54.907 54.000 -0.131 0.000 0.841 75 D CB 0.290 41.051 40.800 -0.066 0.000 0.953 75 D HN 0.242 nan 8.370 nan 0.000 0.478 76 E N -0.122 119.992 120.200 -0.144 0.000 2.028 76 E HA -0.146 4.206 4.350 0.003 0.000 0.191 76 E C 2.313 178.831 176.600 -0.138 0.000 0.988 76 E CA 0.683 57.019 56.400 -0.107 0.000 0.799 76 E CB -0.334 29.340 29.700 -0.042 0.000 0.755 76 E HN 0.462 nan 8.360 nan 0.000 0.447 77 M N 0.312 119.815 119.600 -0.162 0.000 2.082 77 M HA -0.225 4.257 4.480 0.003 0.000 0.258 77 M C 2.560 178.622 176.300 -0.396 0.000 1.069 77 M CA 1.619 56.815 55.300 -0.173 0.000 1.102 77 M CB -0.420 32.115 32.600 -0.107 0.000 1.336 77 M HN -0.000 nan 8.290 nan 0.000 0.404 78 R N 0.399 120.444 120.500 -0.758 0.000 2.083 78 R HA -0.165 4.177 4.340 0.003 0.000 0.237 78 R C 2.015 178.087 176.300 -0.380 0.000 1.137 78 R CA 1.558 57.098 56.100 -0.934 0.000 0.951 78 R CB -0.086 29.695 30.300 -0.863 0.000 0.851 78 R HN 0.307 nan 8.270 nan 0.000 0.434 79 E N 0.401 120.438 120.200 -0.271 0.000 2.150 79 E HA -0.218 4.134 4.350 0.003 0.000 0.193 79 E C 1.899 178.399 176.600 -0.167 0.000 0.985 79 E CA 0.943 57.234 56.400 -0.181 0.000 0.814 79 E CB -0.066 29.548 29.700 -0.144 0.000 0.752 79 E HN 0.490 nan 8.360 nan 0.000 0.466 80 Q N 0.351 120.061 119.800 -0.149 0.000 2.030 80 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 80 Q C 2.144 178.093 176.000 -0.085 0.000 0.986 80 Q CA 1.826 57.556 55.803 -0.122 0.000 0.843 80 Q CB -0.133 28.597 28.738 -0.014 0.000 0.904 80 Q HN 0.245 nan 8.270 nan 0.000 0.420 81 A N 0.527 123.338 122.820 -0.014 0.000 1.892 81 A HA -0.223 4.099 4.320 0.003 0.000 0.218 81 A C 2.057 179.656 177.584 0.025 0.000 1.188 81 A CA 1.479 53.563 52.037 0.079 0.000 0.631 81 A CB -0.940 18.142 19.000 0.135 0.000 0.822 81 A HN 0.452 nan 8.150 nan 0.000 0.447 82 L N -0.916 120.277 121.223 -0.051 0.000 2.079 82 L HA -0.206 4.136 4.340 0.003 0.000 0.210 82 L C 2.857 179.669 176.870 -0.096 0.000 1.081 82 L CA 1.619 56.421 54.840 -0.063 0.000 0.752 82 L CB -0.389 41.616 42.059 -0.090 0.000 0.896 82 L HN 0.442 nan 8.230 nan 0.000 0.433 83 R N 0.191 120.573 120.500 -0.197 0.000 2.120 83 R HA -0.164 4.178 4.340 0.003 0.000 0.234 83 R C 1.697 177.804 176.300 -0.321 0.000 1.123 83 R CA 1.537 57.447 56.100 -0.316 0.000 0.975 83 R CB -0.275 29.722 30.300 -0.505 0.000 0.866 83 R HN 0.332 nan 8.270 nan 0.000 0.446 84 F N -0.360 119.572 119.950 -0.029 0.000 2.692 84 F HA 0.229 4.758 4.527 0.003 0.000 0.303 84 F C 1.280 177.068 175.800 -0.019 0.000 1.114 84 F CA 0.359 58.341 58.000 -0.029 0.000 1.361 84 F CB 0.773 39.749 39.000 -0.039 0.000 1.063 84 F HN 0.303 nan 8.300 nan 0.000 0.550 85 G N 0.683 109.544 108.800 0.101 0.000 2.131 85 G HA2 -0.108 3.853 3.960 0.003 0.000 0.201 85 G HA3 -0.108 3.853 3.960 0.003 0.000 0.201 85 G C 0.134 175.063 174.900 0.049 0.000 1.000 85 G CA -0.316 44.821 45.100 0.062 0.000 0.680 85 G HN 0.556 nan 8.290 nan 0.000 0.514 86 A N -0.047 122.805 122.820 0.052 0.000 2.425 86 A HA 0.530 4.852 4.320 0.003 0.000 0.249 86 A C 0.250 177.830 177.584 -0.007 0.000 1.084 86 A CA 0.436 52.492 52.037 0.032 0.000 0.781 86 A CB 0.539 19.573 19.000 0.058 0.000 1.019 86 A HN 0.368 nan 8.150 nan 0.000 0.490 87 D N 2.386 122.763 120.400 -0.039 0.000 2.443 87 D HA 0.442 5.084 4.640 0.003 0.000 0.221 87 D C -0.681 175.541 176.300 -0.130 0.000 1.097 87 D CA 0.042 53.997 54.000 -0.075 0.000 0.865 87 D CB 0.186 40.937 40.800 -0.082 0.000 1.034 87 D HN 0.398 nan 8.370 nan 0.000 0.511 88 L N 4.084 125.246 121.223 -0.103 0.000 2.307 88 L HA 0.552 4.894 4.340 0.003 0.000 0.282 88 L C 0.705 177.489 176.870 -0.143 0.000 1.051 88 L CA -0.691 54.077 54.840 -0.120 0.000 0.804 88 L CB 1.297 43.327 42.059 -0.048 0.000 1.197 88 L HN 0.090 nan 8.230 nan 0.000 0.431 89 R N 3.902 124.293 120.500 -0.181 0.000 2.502 89 R HA 0.430 4.771 4.340 0.003 0.000 0.300 89 R C -1.025 175.278 176.300 0.005 0.000 0.984 89 R CA -0.685 55.358 56.100 -0.096 0.000 0.882 89 R CB 2.199 32.418 30.300 -0.136 0.000 1.180 89 R HN 0.613 nan 8.270 nan 0.000 0.444 90 M N 3.938 123.559 119.600 0.036 0.000 3.422 90 M HA 0.106 4.588 4.480 0.003 0.000 0.248 90 M C -0.307 176.072 176.300 0.131 0.000 1.433 90 M CA 0.592 55.951 55.300 0.099 0.000 1.592 90 M CB -0.059 32.612 32.600 0.119 0.000 1.078 90 M HN 0.475 nan 8.290 nan 0.000 0.578 91 E N -0.832 119.465 120.200 0.161 0.000 2.449 91 E HA 0.489 4.841 4.350 0.003 0.000 0.278 91 E C -1.635 175.028 176.600 0.106 0.000 0.992 91 E CA -1.191 55.288 56.400 0.132 0.000 0.807 91 E CB 1.614 31.391 29.700 0.129 0.000 1.350 91 E HN 0.085 nan 8.360 nan 0.000 0.462 92 D N 0.672 121.090 120.400 0.031 0.000 2.181 92 D HA 0.352 4.994 4.640 0.003 0.000 0.248 92 D C -0.532 175.702 176.300 -0.111 0.000 1.020 92 D CA -0.512 53.480 54.000 -0.013 0.000 0.891 92 D CB 2.334 43.133 40.800 -0.002 0.000 1.187 92 D HN 0.141 nan 8.370 nan 0.000 0.443 93 V N 2.267 122.099 119.914 -0.135 0.000 2.407 93 V HA 0.107 4.229 4.120 0.003 0.000 0.278 93 V C 1.170 177.201 176.094 -0.104 0.000 1.037 93 V CA -0.220 61.963 62.300 -0.195 0.000 0.900 93 V CB 1.412 33.111 31.823 -0.207 0.000 0.983 93 V HN 0.492 nan 8.190 nan 0.000 0.459 94 E N 2.179 122.324 120.200 -0.091 0.000 2.127 94 E HA 0.090 4.441 4.350 0.003 0.000 0.191 94 E C 0.261 176.831 176.600 -0.050 0.000 0.964 94 E CA 0.505 56.872 56.400 -0.055 0.000 0.832 94 E CB 0.359 30.034 29.700 -0.042 0.000 0.790 94 E HN 0.695 nan 8.360 nan 0.000 0.465 95 S N 0.120 115.787 115.700 -0.056 0.000 2.634 95 S HA 0.614 5.086 4.470 0.003 0.000 0.296 95 S C -0.751 173.820 174.600 -0.047 0.000 1.104 95 S CA -0.856 57.319 58.200 -0.041 0.000 0.920 95 S CB 2.816 65.999 63.200 -0.028 0.000 1.111 95 S HN -0.042 nan 8.310 nan 0.000 0.493 96 V N 1.999 121.892 119.914 -0.035 0.000 2.653 96 V HA 0.404 4.526 4.120 0.003 0.000 0.298 96 V C -1.144 174.933 176.094 -0.028 0.000 1.097 96 V CA -0.546 61.732 62.300 -0.036 0.000 0.908 96 V CB 2.075 33.870 31.823 -0.046 0.000 1.024 96 V HN 0.984 nan 8.190 nan 0.000 0.435 97 S N 6.711 122.401 115.700 -0.016 0.000 2.422 97 S HA 0.566 5.038 4.470 0.003 0.000 0.308 97 S C 0.574 175.154 174.600 -0.033 0.000 1.097 97 S CA -0.594 57.605 58.200 -0.002 0.000 1.099 97 S CB 1.363 64.579 63.200 0.027 0.000 0.976 97 S HN 0.612 nan 8.310 nan 0.000 0.471 98 L N 1.555 122.710 121.223 -0.113 0.000 2.638 98 L HA 0.203 4.545 4.340 0.003 0.000 0.232 98 L C 0.377 177.122 176.870 -0.208 0.000 1.099 98 L CA 0.134 54.859 54.840 -0.192 0.000 0.883 98 L CB -0.060 41.829 42.059 -0.283 0.000 1.136 98 L HN 0.631 nan 8.230 nan 0.000 0.492 99 H N 1.445 120.504 119.070 -0.018 0.000 2.722 99 H HA 0.430 4.987 4.556 0.003 0.000 0.328 99 H C 0.649 175.988 175.328 0.017 0.000 1.067 99 H CA 0.923 56.967 56.048 -0.006 0.000 1.447 99 H CB 1.106 30.867 29.762 -0.002 0.000 1.469 99 H HN 0.225 nan 8.280 nan 0.000 0.544 100 G N 3.547 112.440 108.800 0.155 0.000 2.655 100 G HA2 -0.167 3.795 3.960 0.003 0.000 0.680 100 G HA3 -0.167 3.795 3.960 0.003 0.000 0.680 100 G C -2.865 172.118 174.900 0.140 0.000 1.302 100 G CA -0.910 44.271 45.100 0.134 0.000 0.872 100 G HN 0.510 nan 8.290 nan 0.000 0.540 101 P HA 0.510 nan 4.420 nan 0.000 0.277 101 P C 0.416 177.802 177.300 0.143 0.000 1.271 101 P CA -0.312 62.905 63.100 0.195 0.000 0.795 101 P CB 0.864 32.673 31.700 0.181 0.000 1.101 102 L N -1.466 119.847 121.223 0.150 0.000 3.709 102 L HA -0.218 4.124 4.340 0.003 0.000 0.626 102 L C -0.278 176.647 176.870 0.092 0.000 1.119 102 L CA 0.971 55.880 54.840 0.115 0.000 0.996 102 L CB -1.704 40.411 42.059 0.094 0.000 1.327 102 L HN 0.408 nan 8.230 nan 0.000 0.808 103 K N 1.380 121.831 120.400 0.085 0.000 2.149 103 K HA 0.752 5.074 4.320 0.003 0.000 0.245 103 K C 0.356 176.992 176.600 0.060 0.000 1.024 103 K CA 0.410 56.728 56.287 0.052 0.000 0.899 103 K CB 1.054 33.565 32.500 0.019 0.000 1.038 103 K HN 0.604 nan 8.250 nan 0.000 0.496 104 S N -0.307 115.419 115.700 0.043 0.000 2.546 104 S HA 0.676 5.148 4.470 0.003 0.000 0.274 104 S C -1.568 173.053 174.600 0.034 0.000 1.121 104 S CA -0.776 57.454 58.200 0.049 0.000 0.887 104 S CB 1.297 64.519 63.200 0.036 0.000 1.094 104 S HN 0.178 nan 8.310 nan 0.000 0.474 105 V N 3.105 123.048 119.914 0.048 0.000 2.760 105 V HA 0.641 4.763 4.120 0.003 0.000 0.309 105 V C -1.067 175.024 176.094 -0.006 0.000 1.077 105 V CA -0.539 61.757 62.300 -0.006 0.000 0.910 105 V CB 2.236 34.040 31.823 -0.031 0.000 1.008 105 V HN 0.902 nan 8.190 nan 0.000 0.424 106 V N 3.474 123.351 119.914 -0.062 0.000 2.487 106 V HA 0.577 4.699 4.120 0.003 0.000 0.298 106 V C 0.360 176.388 176.094 -0.109 0.000 1.028 106 V CA -0.536 61.741 62.300 -0.039 0.000 0.860 106 V CB 1.946 33.749 31.823 -0.032 0.000 0.991 106 V HN 1.010 nan 8.190 nan 0.000 0.427 107 T N 1.619 116.128 114.554 -0.076 0.000 2.847 107 T HA 0.565 4.917 4.350 0.003 0.000 0.279 107 T C 1.400 176.072 174.700 -0.047 0.000 0.984 107 T CA 0.076 62.094 62.100 -0.137 0.000 0.988 107 T CB 1.627 70.421 68.868 -0.124 0.000 1.040 107 T HN 0.825 nan 8.240 nan 0.000 0.528 108 A N 0.762 123.558 122.820 -0.039 0.000 2.076 108 A HA -0.071 4.251 4.320 0.003 0.000 0.220 108 A C 1.766 179.353 177.584 0.005 0.000 1.160 108 A CA 1.654 53.683 52.037 -0.013 0.000 0.653 108 A CB -1.063 17.935 19.000 -0.004 0.000 0.801 108 A HN 0.964 nan 8.150 nan 0.000 0.455 109 D N -2.603 117.810 120.400 0.023 0.000 2.340 109 D HA 0.279 4.921 4.640 0.003 0.000 0.220 109 D C 1.185 177.497 176.300 0.020 0.000 1.039 109 D CA 0.920 54.938 54.000 0.030 0.000 0.866 109 D CB -0.488 40.343 40.800 0.052 0.000 0.913 109 D HN 0.742 nan 8.370 nan 0.000 0.523 110 G N -0.166 108.641 108.800 0.012 0.000 2.175 110 G HA2 -0.310 3.652 3.960 0.003 0.000 0.244 110 G HA3 -0.310 3.652 3.960 0.003 0.000 0.244 110 G C 0.019 174.908 174.900 -0.017 0.000 0.982 110 G CA 0.091 45.188 45.100 -0.004 0.000 0.641 110 G HN 0.571 nan 8.290 nan 0.000 0.527 111 Q N 1.006 120.802 119.800 -0.006 0.000 2.261 111 Q HA 0.593 4.935 4.340 0.003 0.000 0.252 111 Q C -0.009 175.877 176.000 -0.190 0.000 0.915 111 Q CA 0.074 55.821 55.803 -0.095 0.000 0.915 111 Q CB 0.676 29.382 28.738 -0.054 0.000 1.204 111 Q HN 0.216 nan 8.270 nan 0.000 0.421 112 T N 4.401 118.790 114.554 -0.274 0.000 2.837 112 T HA 0.384 4.736 4.350 0.003 0.000 0.285 112 T C -0.970 173.505 174.700 -0.376 0.000 0.984 112 T CA -0.515 61.468 62.100 -0.196 0.000 1.049 112 T CB 0.363 69.177 68.868 -0.091 0.000 0.947 112 T HN 0.475 nan 8.240 nan 0.000 0.472 113 H N 2.449 121.539 119.070 0.035 0.000 2.667 113 H HA 0.500 5.057 4.556 0.003 0.000 0.353 113 H C -0.262 175.129 175.328 0.105 0.000 1.072 113 H CA -0.812 55.304 56.048 0.113 0.000 1.214 113 H CB 2.033 31.954 29.762 0.265 0.000 1.600 113 H HN 0.346 nan 8.280 nan 0.000 0.527 114 R N 1.146 121.766 120.500 0.200 0.000 2.803 114 R HA 0.831 5.173 4.340 0.003 0.000 0.276 114 R C -1.045 175.343 176.300 0.145 0.000 0.978 114 R CA -0.818 55.367 56.100 0.141 0.000 0.939 114 R CB 2.553 32.909 30.300 0.094 0.000 1.179 114 R HN 0.734 nan 8.270 nan 0.000 0.472 115 A N 0.882 123.779 122.820 0.128 0.000 2.610 115 A HA 0.381 4.703 4.320 0.003 0.000 0.291 115 A C -0.130 177.536 177.584 0.137 0.000 1.086 115 A CA -0.744 51.372 52.037 0.131 0.000 0.677 115 A CB 1.496 20.575 19.000 0.132 0.000 1.278 115 A HN 0.801 nan 8.150 nan 0.000 0.414 116 R N -0.174 120.429 120.500 0.173 0.000 2.073 116 R HA 0.241 4.582 4.340 0.003 0.000 0.229 116 R C 0.842 177.293 176.300 0.253 0.000 1.120 116 R CA 1.588 57.839 56.100 0.252 0.000 0.967 116 R CB 0.011 30.491 30.300 0.301 0.000 0.862 116 R HN 0.826 nan 8.270 nan 0.000 0.436 117 A N 0.455 123.391 122.820 0.193 0.000 2.384 117 A HA 0.635 4.957 4.320 0.003 0.000 0.312 117 A C -1.015 176.610 177.584 0.068 0.000 1.113 117 A CA -0.555 51.520 52.037 0.064 0.000 0.779 117 A CB 2.046 21.143 19.000 0.162 0.000 1.307 117 A HN -0.037 nan 8.150 nan 0.000 0.436 118 V N 1.842 121.774 119.914 0.030 0.000 2.709 118 V HA 0.424 4.545 4.120 0.003 0.000 0.308 118 V C -0.750 175.398 176.094 0.090 0.000 1.062 118 V CA -0.205 62.122 62.300 0.046 0.000 0.901 118 V CB 1.767 33.585 31.823 -0.009 0.000 1.003 118 V HN 0.729 nan 8.190 nan 0.000 0.425 119 I N 5.403 126.026 120.570 0.088 0.000 2.359 119 I HA 0.373 4.545 4.170 0.003 0.000 0.284 119 I C -0.484 175.664 176.117 0.053 0.000 1.018 119 I CA -0.381 60.975 61.300 0.094 0.000 1.173 119 I CB 1.341 39.379 38.000 0.064 0.000 1.326 119 I HN 0.350 nan 8.210 nan 0.000 0.462 120 L N 6.442 127.690 121.223 0.041 0.000 2.315 120 L HA 0.420 4.761 4.340 0.003 0.000 0.283 120 L C 0.700 177.585 176.870 0.023 0.000 1.089 120 L CA -0.032 54.819 54.840 0.018 0.000 0.833 120 L CB 0.898 42.955 42.059 -0.004 0.000 1.170 120 L HN 0.746 nan 8.230 nan 0.000 0.442 121 A N 5.077 127.906 122.820 0.015 0.000 3.106 121 A HA 0.239 4.561 4.320 0.003 0.000 0.227 121 A C 0.858 178.445 177.584 0.006 0.000 0.920 121 A CA -0.469 51.575 52.037 0.013 0.000 1.088 121 A CB 0.310 19.312 19.000 0.004 0.000 1.233 121 A HN 0.733 nan 8.150 nan 0.000 0.503 122 M N -1.218 118.387 119.600 0.008 0.000 2.561 122 M HA 0.336 4.818 4.480 0.003 0.000 0.238 122 M C 0.982 177.290 176.300 0.014 0.000 1.131 122 M CA 1.040 56.344 55.300 0.007 0.000 1.046 122 M CB -1.531 31.068 32.600 -0.000 0.000 1.532 122 M HN 1.120 nan 8.290 nan 0.000 0.497 123 G N 1.525 110.340 108.800 0.024 0.000 2.569 123 G HA2 -0.039 3.923 3.960 0.003 0.000 0.259 123 G HA3 -0.039 3.923 3.960 0.003 0.000 0.259 123 G C -0.571 174.349 174.900 0.033 0.000 1.263 123 G CA 0.162 45.285 45.100 0.039 0.000 0.928 123 G HN 1.306 nan 8.290 nan 0.000 0.572 124 A N -1.448 121.402 122.820 0.051 0.000 2.480 124 A HA 0.917 5.239 4.320 0.003 0.000 0.289 124 A C 0.023 177.671 177.584 0.107 0.000 1.044 124 A CA 0.778 52.849 52.037 0.056 0.000 0.761 124 A CB 0.994 20.050 19.000 0.093 0.000 1.289 124 A HN 2.573 nan 8.150 nan 0.000 0.401 125 A N 1.850 124.724 122.820 0.090 0.000 2.409 125 A HA 0.660 4.982 4.320 0.003 0.000 0.267 125 A C 0.815 178.467 177.584 0.115 0.000 1.127 125 A CA 0.347 52.447 52.037 0.106 0.000 0.795 125 A CB 0.032 19.073 19.000 0.069 0.000 1.061 125 A HN 2.331 nan 8.150 nan 0.000 0.502 126 A N 3.670 126.542 122.820 0.086 0.000 2.477 126 A HA 0.396 4.718 4.320 0.003 0.000 0.246 126 A C 0.637 177.987 177.584 -0.390 0.000 1.078 126 A CA -0.224 51.665 52.037 -0.248 0.000 0.770 126 A CB 0.057 18.824 19.000 -0.388 0.000 1.011 126 A HN 0.829 nan 8.150 nan 0.000 0.494 127 R N 1.349 121.599 120.500 -0.417 0.000 2.316 127 R HA 0.330 4.672 4.340 0.003 0.000 0.314 127 R C -1.308 174.786 176.300 -0.342 0.000 1.069 127 R CA 0.246 56.192 56.100 -0.256 0.000 0.959 127 R CB 0.418 30.625 30.300 -0.156 0.000 0.987 127 R HN 0.720 nan 8.270 nan 0.000 0.446 128 Y N 1.155 121.433 120.300 -0.037 0.000 2.534 128 Y HA 0.188 4.741 4.550 0.004 0.000 0.329 128 Y C 1.421 177.310 175.900 -0.018 0.000 1.154 128 Y CA -0.743 57.340 58.100 -0.027 0.000 1.192 128 Y CB 1.186 39.633 38.460 -0.022 0.000 1.275 128 Y HN 0.378 nan 8.280 nan 0.000 0.491 129 L N 0.295 121.634 121.223 0.194 0.000 2.313 129 L HA -0.077 4.265 4.340 0.003 0.000 0.214 129 L C 0.710 177.623 176.870 0.071 0.000 1.119 129 L CA 0.780 55.679 54.840 0.098 0.000 0.809 129 L CB -0.178 41.929 42.059 0.080 0.000 0.933 129 L HN 0.783 nan 8.230 nan 0.000 0.449 130 Q N 0.302 120.144 119.800 0.071 0.000 2.478 130 Q HA -0.169 4.173 4.340 0.003 0.000 0.286 130 Q C -1.214 174.791 176.000 0.009 0.000 1.299 130 Q CA 0.244 56.062 55.803 0.025 0.000 0.826 130 Q CB -1.436 27.319 28.738 0.029 0.000 1.199 130 Q HN 0.227 nan 8.270 nan 0.000 0.451 131 V N 1.015 120.933 119.914 0.007 0.000 2.435 131 V HA 0.325 4.447 4.120 0.003 0.000 0.290 131 V C -0.982 175.104 176.094 -0.013 0.000 1.030 131 V CA -0.945 61.356 62.300 0.001 0.000 0.881 131 V CB 1.328 33.158 31.823 0.011 0.000 0.983 131 V HN 0.192 nan 8.190 nan 0.000 0.445 132 P HA -0.252 nan 4.420 nan 0.000 0.221 132 P C 1.548 178.831 177.300 -0.030 0.000 1.160 132 P CA 2.234 65.321 63.100 -0.022 0.000 0.933 132 P CB 0.038 31.729 31.700 -0.015 0.000 0.793 133 G N -0.775 108.011 108.800 -0.024 0.000 2.471 133 G HA2 -0.223 3.739 3.960 0.003 0.000 0.219 133 G HA3 -0.223 3.739 3.960 0.003 0.000 0.219 133 G C 1.602 176.477 174.900 -0.040 0.000 1.125 133 G CA 0.545 45.629 45.100 -0.027 0.000 0.775 133 G HN 0.365 nan 8.290 nan 0.000 0.548 134 E N -0.092 120.081 120.200 -0.045 0.000 2.007 134 E HA -0.226 4.126 4.350 0.003 0.000 0.194 134 E C 2.433 178.957 176.600 -0.126 0.000 0.999 134 E CA 1.302 57.664 56.400 -0.063 0.000 0.811 134 E CB -0.097 29.578 29.700 -0.042 0.000 0.762 134 E HN 0.336 nan 8.360 nan 0.000 0.450 135 Q N 0.643 120.345 119.800 -0.163 0.000 2.226 135 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 135 Q C 1.724 177.632 176.000 -0.153 0.000 0.975 135 Q CA 1.567 57.234 55.803 -0.227 0.000 0.866 135 Q CB 0.069 28.683 28.738 -0.208 0.000 0.915 135 Q HN 0.368 nan 8.270 nan 0.000 0.440 136 E N -0.510 119.628 120.200 -0.103 0.000 2.077 136 E HA -0.145 4.207 4.350 0.003 0.000 0.193 136 E C 0.906 177.465 176.600 -0.069 0.000 0.989 136 E CA 0.971 57.325 56.400 -0.076 0.000 0.800 136 E CB -0.045 29.622 29.700 -0.055 0.000 0.746 136 E HN 0.344 nan 8.360 nan 0.000 0.452 137 L N 1.662 122.846 121.223 -0.065 0.000 2.688 137 L HA 0.170 4.512 4.340 0.003 0.000 0.234 137 L C 0.601 177.439 176.870 -0.054 0.000 1.192 137 L CA -0.348 54.464 54.840 -0.047 0.000 0.984 137 L CB 0.090 42.133 42.059 -0.027 0.000 1.232 137 L HN 0.114 nan 8.230 nan 0.000 0.465 138 L N 1.856 123.029 121.223 -0.084 0.000 2.565 138 L HA 0.189 4.531 4.340 0.003 0.000 0.275 138 L C 1.087 177.932 176.870 -0.040 0.000 1.137 138 L CA 0.628 55.419 54.840 -0.083 0.000 0.915 138 L CB 0.007 41.973 42.059 -0.155 0.000 1.232 138 L HN 0.525 nan 8.230 nan 0.000 0.473 139 G N 4.332 113.124 108.800 -0.012 0.000 2.141 139 G HA2 -0.288 3.674 3.960 0.003 0.000 0.231 139 G HA3 -0.288 3.674 3.960 0.003 0.000 0.231 139 G C 0.422 175.306 174.900 -0.027 0.000 0.984 139 G CA 0.351 45.450 45.100 -0.002 0.000 0.660 139 G HN 0.811 nan 8.290 nan 0.000 0.525 140 R N -1.411 119.081 120.500 -0.014 0.000 2.734 140 R HA 0.601 4.943 4.340 0.003 0.000 0.395 140 R C 1.088 177.417 176.300 0.049 0.000 1.096 140 R CA 0.150 56.240 56.100 -0.017 0.000 1.071 140 R CB 0.464 30.739 30.300 -0.042 0.000 1.348 140 R HN 1.223 nan 8.270 nan 0.000 0.600 141 G N 0.170 109.054 108.800 0.140 0.000 3.514 141 G HA2 -0.139 3.823 3.960 0.003 0.000 0.197 141 G HA3 -0.139 3.823 3.960 0.003 0.000 0.197 141 G C -0.449 174.458 174.900 0.013 0.000 1.098 141 G CA -0.139 45.082 45.100 0.202 0.000 0.884 141 G HN 0.075 nan 8.290 nan 0.000 0.433 142 V N 2.512 122.396 119.914 -0.050 0.000 2.333 142 V HA 0.716 4.838 4.120 0.003 0.000 0.274 142 V C 0.333 176.330 176.094 -0.162 0.000 1.028 142 V CA 0.186 62.404 62.300 -0.137 0.000 0.851 142 V CB 1.033 32.826 31.823 -0.049 0.000 1.000 142 V HN 0.548 nan 8.190 nan 0.000 0.456 143 S N 3.148 118.587 115.700 -0.435 0.000 2.648 143 S HA 0.586 5.058 4.470 0.003 0.000 0.305 143 S C 0.742 175.264 174.600 -0.129 0.000 1.094 143 S CA 0.105 58.120 58.200 -0.308 0.000 0.983 143 S CB 2.063 64.941 63.200 -0.538 0.000 1.101 143 S HN 0.916 nan 8.310 nan 0.000 0.514 144 S N 0.450 116.187 115.700 0.062 0.000 2.749 144 S HA 0.304 4.775 4.470 0.003 0.000 0.246 144 S C -0.099 174.616 174.600 0.191 0.000 1.023 144 S CA -0.455 57.787 58.200 0.069 0.000 1.012 144 S CB -0.489 62.658 63.200 -0.089 0.000 0.942 144 S HN 0.754 nan 8.310 nan 0.000 0.531 145 C N 1.303 120.785 119.300 0.304 0.000 2.789 145 C HA 0.786 5.248 4.460 0.003 0.000 0.367 145 C C 1.289 176.536 174.990 0.429 0.000 1.062 145 C CA 0.105 59.310 59.018 0.312 0.000 1.297 145 C CB 0.238 28.123 27.740 0.242 0.000 1.794 145 C HN 0.564 nan 8.230 nan 0.000 0.474 146 A N 3.373 126.393 122.820 0.334 0.000 1.929 146 A HA 0.034 4.355 4.320 0.003 0.000 0.216 146 A C 1.915 179.695 177.584 0.326 0.000 1.176 146 A CA 2.184 54.383 52.037 0.272 0.000 0.628 146 A CB -0.611 18.495 19.000 0.177 0.000 0.816 146 A HN 0.942 nan 8.150 nan 0.000 0.444 147 T N -0.848 113.777 114.554 0.118 0.000 2.962 147 T HA -0.136 4.216 4.350 0.003 0.000 0.270 147 T C 1.752 176.547 174.700 0.159 0.000 1.088 147 T CA 1.358 63.498 62.100 0.068 0.000 1.127 147 T CB -0.665 68.140 68.868 -0.104 0.000 0.883 147 T HN 0.597 nan 8.240 nan 0.000 0.493 148 C N 1.673 121.090 119.300 0.195 0.000 2.602 148 C HA 0.094 4.556 4.460 0.003 0.000 0.282 148 C C 2.165 177.283 174.990 0.213 0.000 1.313 148 C CA 0.156 59.295 59.018 0.202 0.000 1.699 148 C CB -0.833 27.051 27.740 0.241 0.000 2.124 148 C HN 0.545 nan 8.230 nan 0.000 0.509 149 D N 0.666 121.292 120.400 0.377 0.000 2.379 149 D HA 0.156 4.798 4.640 0.003 0.000 0.208 149 D C 2.019 178.589 176.300 0.450 0.000 1.065 149 D CA 0.683 55.021 54.000 0.564 0.000 0.848 149 D CB -0.310 40.960 40.800 0.784 0.000 0.949 149 D HN 0.488 nan 8.370 nan 0.000 0.509 150 G N 0.764 109.656 108.800 0.154 0.000 2.440 150 G HA2 -0.342 3.620 3.960 0.003 0.000 0.218 150 G HA3 -0.342 3.620 3.960 0.003 0.000 0.218 150 G C 1.360 175.723 174.900 -0.895 0.000 1.154 150 G CA 0.306 45.219 45.100 -0.312 0.000 0.767 150 G HN 0.242 nan 8.290 nan 0.000 0.552 151 F N 1.183 120.412 119.950 -1.203 0.000 2.115 151 F HA -0.142 4.387 4.527 0.003 0.000 0.300 151 F C 2.142 177.668 175.800 -0.456 0.000 1.092 151 F CA 1.527 59.003 58.000 -0.872 0.000 1.245 151 F CB -0.344 38.256 39.000 -0.667 0.000 0.995 151 F HN 0.181 nan 8.300 nan 0.000 0.481 152 F N -1.858 118.071 119.950 -0.036 0.000 2.722 152 F HA -0.077 4.452 4.527 0.003 0.000 0.298 152 F C 0.872 176.309 175.800 -0.605 0.000 1.175 152 F CA 0.137 57.968 58.000 -0.281 0.000 1.462 152 F CB -0.556 38.229 39.000 -0.358 0.000 1.111 152 F HN -0.115 nan 8.300 nan 0.000 0.592 153 F N -0.394 119.592 119.950 0.058 0.000 2.805 153 F HA 0.271 4.800 4.527 0.003 0.000 0.317 153 F C 0.898 176.715 175.800 0.030 0.000 1.146 153 F CA -1.057 56.992 58.000 0.082 0.000 1.265 153 F CB -0.082 39.026 39.000 0.179 0.000 0.992 153 F HN -0.360 nan 8.300 nan 0.000 0.511 154 R N 1.865 122.394 120.500 0.049 0.000 2.486 154 R HA -0.153 4.189 4.340 0.003 0.000 0.304 154 R C 0.582 176.914 176.300 0.053 0.000 0.913 154 R CA 0.630 56.749 56.100 0.031 0.000 1.124 154 R CB -0.770 29.461 30.300 -0.114 0.000 0.891 154 R HN 0.443 nan 8.270 nan 0.000 0.410 155 D N 1.388 121.825 120.400 0.062 0.000 3.039 155 D HA -0.221 4.420 4.640 0.003 0.000 0.222 155 D C -0.864 175.476 176.300 0.065 0.000 1.179 155 D CA 1.740 55.766 54.000 0.043 0.000 0.880 155 D CB -0.462 40.347 40.800 0.015 0.000 1.115 155 D HN 0.798 nan 8.370 nan 0.000 0.416 156 Q N -0.068 119.801 119.800 0.115 0.000 2.212 156 Q HA 0.370 4.712 4.340 0.003 0.000 0.238 156 Q C -0.561 175.504 176.000 0.108 0.000 0.955 156 Q CA -0.651 55.234 55.803 0.137 0.000 0.906 156 Q CB 0.823 29.709 28.738 0.247 0.000 1.215 156 Q HN 0.173 nan 8.270 nan 0.000 0.478 157 D N 2.127 122.582 120.400 0.091 0.000 2.347 157 D HA 0.319 4.961 4.640 0.003 0.000 0.235 157 D C -0.318 176.024 176.300 0.070 0.000 1.149 157 D CA 0.011 54.048 54.000 0.062 0.000 0.850 157 D CB 0.426 41.253 40.800 0.045 0.000 1.061 157 D HN 0.383 nan 8.370 nan 0.000 0.487 158 I N -1.626 118.973 120.570 0.048 0.000 3.108 158 I HA 0.897 5.069 4.170 0.003 0.000 0.312 158 I C -0.777 175.360 176.117 0.033 0.000 1.095 158 I CA -1.308 60.016 61.300 0.040 0.000 1.000 158 I CB 2.211 40.220 38.000 0.014 0.000 1.229 158 I HN 0.213 nan 8.210 nan 0.000 0.454 159 A N 2.280 125.133 122.820 0.056 0.000 2.384 159 A HA 0.882 5.204 4.320 0.003 0.000 0.312 159 A C -1.152 176.495 177.584 0.105 0.000 1.113 159 A CA -0.698 51.377 52.037 0.064 0.000 0.779 159 A CB 1.960 20.999 19.000 0.064 0.000 1.307 159 A HN 0.559 nan 8.150 nan 0.000 0.436 160 V N 2.322 122.293 119.914 0.095 0.000 2.525 160 V HA 0.365 4.487 4.120 0.003 0.000 0.299 160 V C -1.141 175.026 176.094 0.122 0.000 1.034 160 V CA -0.435 61.937 62.300 0.119 0.000 0.863 160 V CB 1.560 33.430 31.823 0.079 0.000 0.999 160 V HN 0.671 nan 8.190 nan 0.000 0.423 161 I N 4.285 124.926 120.570 0.118 0.000 2.328 161 I HA 0.880 5.051 4.170 0.003 0.000 0.287 161 I C 0.626 176.800 176.117 0.096 0.000 1.012 161 I CA -0.107 61.259 61.300 0.110 0.000 1.195 161 I CB 0.564 38.618 38.000 0.091 0.000 1.350 161 I HN 0.847 nan 8.210 nan 0.000 0.464 162 G N 3.600 112.467 108.800 0.111 0.000 2.352 162 G HA2 0.368 4.329 3.960 0.003 0.000 0.305 162 G HA3 0.368 4.329 3.960 0.003 0.000 0.305 162 G C -0.384 174.494 174.900 -0.035 0.000 1.537 162 G CA -0.338 44.798 45.100 0.060 0.000 0.959 162 G HN 0.757 nan 8.290 nan 0.000 0.668 163 G N -0.678 107.944 108.800 -0.298 0.000 4.144 163 G HA2 0.677 4.639 3.960 0.003 0.000 0.297 163 G HA3 0.677 4.639 3.960 0.003 0.000 0.297 163 G C 0.484 175.331 174.900 -0.089 0.000 1.090 163 G CA 0.922 45.698 45.100 -0.540 0.000 0.870 163 G HN 1.269 nan 8.290 nan 0.000 0.532 164 G N -0.616 108.184 108.800 0.001 0.000 2.735 164 G HA2 0.443 4.405 3.960 0.003 0.000 0.301 164 G HA3 0.443 4.405 3.960 0.003 0.000 0.301 164 G C 0.029 174.957 174.900 0.047 0.000 1.279 164 G CA -0.387 44.731 45.100 0.029 0.000 1.019 164 G HN -0.068 nan 8.290 nan 0.000 0.497 165 D N -0.455 119.965 120.400 0.033 0.000 2.182 165 D HA -0.115 4.527 4.640 0.003 0.000 0.201 165 D C 2.526 178.842 176.300 0.027 0.000 0.986 165 D CA 1.577 55.592 54.000 0.024 0.000 0.847 165 D CB 0.160 40.965 40.800 0.009 0.000 0.942 165 D HN 0.241 nan 8.370 nan 0.000 0.467 166 S N -0.101 115.616 115.700 0.030 0.000 2.354 166 S HA -0.202 4.270 4.470 0.003 0.000 0.219 166 S C 2.135 176.765 174.600 0.050 0.000 1.035 166 S CA 1.816 60.038 58.200 0.037 0.000 1.037 166 S CB -0.486 62.740 63.200 0.044 0.000 0.956 166 S HN 0.243 nan 8.310 nan 0.000 0.428 167 A N 0.948 123.802 122.820 0.057 0.000 1.927 167 A HA -0.189 4.133 4.320 0.003 0.000 0.220 167 A C 2.196 179.829 177.584 0.081 0.000 1.185 167 A CA 2.268 54.351 52.037 0.078 0.000 0.639 167 A CB -0.806 18.251 19.000 0.095 0.000 0.820 167 A HN 0.585 nan 8.150 nan 0.000 0.451 168 M N -0.859 118.786 119.600 0.075 0.000 2.064 168 M HA -0.091 4.391 4.480 0.003 0.000 0.260 168 M C 2.047 178.378 176.300 0.052 0.000 1.073 168 M CA 2.090 57.426 55.300 0.061 0.000 1.124 168 M CB -0.653 31.971 32.600 0.041 0.000 1.326 168 M HN 0.629 nan 8.290 nan 0.000 0.410 169 E N -0.252 119.976 120.200 0.046 0.000 2.058 169 E HA -0.236 4.116 4.350 0.003 0.000 0.194 169 E C 1.896 178.545 176.600 0.082 0.000 0.997 169 E CA 1.334 57.763 56.400 0.048 0.000 0.801 169 E CB 0.009 29.719 29.700 0.016 0.000 0.746 169 E HN 0.430 nan 8.360 nan 0.000 0.450 170 E N 0.212 120.454 120.200 0.071 0.000 2.021 170 E HA -0.237 4.115 4.350 0.003 0.000 0.200 170 E C 2.059 178.717 176.600 0.097 0.000 1.015 170 E CA 1.247 57.701 56.400 0.090 0.000 0.824 170 E CB -0.395 29.350 29.700 0.076 0.000 0.762 170 E HN 0.376 nan 8.360 nan 0.000 0.454 171 A N 0.804 123.653 122.820 0.048 0.000 1.933 171 A HA -0.171 4.151 4.320 0.003 0.000 0.218 171 A C 2.460 180.046 177.584 0.003 0.000 1.175 171 A CA 2.208 54.246 52.037 0.002 0.000 0.628 171 A CB -0.905 18.093 19.000 -0.003 0.000 0.814 171 A HN 0.255 nan 8.150 nan 0.000 0.444 172 T N -0.897 113.680 114.554 0.038 0.000 2.708 172 T HA -0.146 4.206 4.350 0.003 0.000 0.266 172 T C 1.617 176.355 174.700 0.063 0.000 1.037 172 T CA 1.532 63.652 62.100 0.033 0.000 1.146 172 T CB -0.432 68.465 68.868 0.048 0.000 0.865 172 T HN 0.519 nan 8.240 nan 0.000 0.435 173 F N 1.601 121.540 119.950 -0.018 0.000 2.161 173 F HA -0.050 4.479 4.527 0.004 0.000 0.300 173 F C 1.847 177.673 175.800 0.042 0.000 1.089 173 F CA 1.127 59.133 58.000 0.011 0.000 1.282 173 F CB -0.325 38.702 39.000 0.045 0.000 1.010 173 F HN 0.046 nan 8.300 nan 0.000 0.485 174 L N -0.460 120.753 121.223 -0.016 0.000 2.201 174 L HA -0.197 4.145 4.340 0.003 0.000 0.212 174 L C 2.231 179.061 176.870 -0.066 0.000 1.105 174 L CA 1.365 56.184 54.840 -0.036 0.000 0.775 174 L CB -1.168 40.803 42.059 -0.147 0.000 0.913 174 L HN 0.105 nan 8.230 nan 0.000 0.440 175 T N 0.196 114.674 114.554 -0.127 0.000 2.822 175 T HA -0.213 4.139 4.350 0.003 0.000 0.270 175 T C 1.782 176.345 174.700 -0.228 0.000 1.064 175 T CA 1.467 63.483 62.100 -0.139 0.000 1.131 175 T CB -0.289 68.508 68.868 -0.118 0.000 0.858 175 T HN 0.522 nan 8.240 nan 0.000 0.483 176 R N -0.126 120.117 120.500 -0.429 0.000 2.280 176 R HA 0.057 4.399 4.340 0.003 0.000 0.207 176 R C 1.293 177.130 176.300 -0.771 0.000 1.043 176 R CA 1.134 56.845 56.100 -0.647 0.000 1.006 176 R CB -0.424 29.369 30.300 -0.846 0.000 0.885 176 R HN 0.407 nan 8.270 nan 0.000 0.467 177 F N 0.961 120.790 119.950 -0.202 0.000 2.537 177 F HA 0.416 4.944 4.527 0.003 0.000 0.275 177 F C 1.322 177.067 175.800 -0.092 0.000 0.947 177 F CA -0.317 57.595 58.000 -0.148 0.000 1.238 177 F CB -0.370 38.550 39.000 -0.132 0.000 1.071 177 F HN -0.019 nan 8.300 nan 0.000 0.749 178 A N 1.460 124.365 122.820 0.141 0.000 2.386 178 A HA 0.380 4.702 4.320 0.003 0.000 0.248 178 A C 1.391 178.983 177.584 0.013 0.000 1.082 178 A CA -0.172 51.912 52.037 0.077 0.000 0.789 178 A CB 0.333 19.360 19.000 0.044 0.000 1.025 178 A HN 0.537 nan 8.150 nan 0.000 0.490 179 R N 0.026 120.536 120.500 0.016 0.000 2.156 179 R HA 0.176 4.518 4.340 0.003 0.000 0.207 179 R C -0.152 176.139 176.300 -0.016 0.000 1.040 179 R CA 1.068 57.163 56.100 -0.007 0.000 1.013 179 R CB 0.115 30.415 30.300 -0.000 0.000 0.931 179 R HN 0.393 nan 8.270 nan 0.000 0.465 180 S N 0.866 116.563 115.700 -0.005 0.000 2.552 180 S HA 0.459 4.930 4.470 0.003 0.000 0.314 180 S C -1.073 173.513 174.600 -0.023 0.000 1.099 180 S CA -0.800 57.389 58.200 -0.019 0.000 1.070 180 S CB 2.433 65.630 63.200 -0.006 0.000 0.998 180 S HN 0.047 nan 8.310 nan 0.000 0.474 181 V N 3.594 123.476 119.914 -0.054 0.000 2.334 181 V HA 0.405 4.527 4.120 0.003 0.000 0.281 181 V C -0.143 175.903 176.094 -0.080 0.000 1.016 181 V CA -0.502 61.761 62.300 -0.063 0.000 0.832 181 V CB 1.416 33.188 31.823 -0.085 0.000 0.999 181 V HN 0.910 nan 8.190 nan 0.000 0.439 182 T N 6.505 121.036 114.554 -0.039 0.000 2.853 182 T HA 0.367 4.719 4.350 0.003 0.000 0.317 182 T C -0.311 174.398 174.700 0.015 0.000 1.059 182 T CA -0.283 61.800 62.100 -0.028 0.000 0.954 182 T CB 0.815 69.689 68.868 0.009 0.000 0.994 182 T HN 0.313 nan 8.240 nan 0.000 0.479 183 L N 6.237 127.456 121.223 -0.007 0.000 2.342 183 L HA 0.345 4.687 4.340 0.003 0.000 0.285 183 L C -0.366 176.645 176.870 0.235 0.000 1.095 183 L CA 0.012 54.917 54.840 0.109 0.000 0.843 183 L CB -0.081 42.036 42.059 0.098 0.000 1.201 183 L HN 0.385 nan 8.230 nan 0.000 0.445 184 V N 5.331 125.369 119.914 0.207 0.000 2.481 184 V HA 0.447 4.569 4.120 0.003 0.000 0.286 184 V C -0.144 176.096 176.094 0.242 0.000 1.042 184 V CA -0.716 61.715 62.300 0.219 0.000 0.928 184 V CB 1.278 33.196 31.823 0.158 0.000 0.986 184 V HN 0.775 nan 8.190 nan 0.000 0.462 185 H N 3.736 122.835 119.070 0.048 0.000 2.954 185 H HA 0.339 4.897 4.556 0.003 0.000 0.361 185 H C 0.763 176.002 175.328 -0.149 0.000 1.122 185 H CA -0.757 55.227 56.048 -0.107 0.000 1.217 185 H CB 1.951 31.494 29.762 -0.366 0.000 1.776 185 H HN 0.629 nan 8.280 nan 0.000 0.533 186 R N 3.118 123.305 120.500 -0.520 0.000 2.127 186 R HA -0.082 4.260 4.340 0.003 0.000 0.238 186 R C 0.346 176.283 176.300 -0.604 0.000 1.134 186 R CA 1.469 57.301 56.100 -0.447 0.000 0.975 186 R CB 0.218 30.361 30.300 -0.261 0.000 0.865 186 R HN 0.661 nan 8.270 nan 0.000 0.447 187 R N -1.507 118.335 120.500 -1.096 0.000 2.960 187 R HA 0.283 4.625 4.340 0.003 0.000 0.249 187 R C -0.223 175.799 176.300 -0.464 0.000 1.192 187 R CA -0.730 55.003 56.100 -0.611 0.000 1.035 187 R CB 0.476 30.547 30.300 -0.381 0.000 1.234 187 R HN -0.230 nan 8.270 nan 0.000 0.493 188 D N 0.483 120.748 120.400 -0.226 0.000 2.075 188 D HA -0.044 4.598 4.640 0.003 0.000 0.196 188 D C 0.840 177.141 176.300 0.003 0.000 0.985 188 D CA 2.199 56.138 54.000 -0.102 0.000 0.834 188 D CB -0.475 40.289 40.800 -0.059 0.000 0.987 188 D HN 0.647 nan 8.370 nan 0.000 0.452 189 E N -0.418 119.801 120.200 0.032 0.000 2.585 189 E HA 0.329 4.681 4.350 0.003 0.000 0.256 189 E C -0.552 176.154 176.600 0.176 0.000 1.383 189 E CA 0.003 56.489 56.400 0.142 0.000 1.029 189 E CB -0.080 nan 29.700 nan 0.000 1.044 189 E HN 0.132 nan 8.360 nan 0.000 0.595 190 F N -1.010 118.966 119.950 0.043 0.000 2.547 190 F HA 0.437 4.966 4.527 0.003 0.000 0.316 190 F C 1.282 177.058 175.800 -0.041 0.000 1.121 190 F CA -0.682 57.294 58.000 -0.040 0.000 0.911 190 F CB 2.568 41.500 39.000 -0.113 0.000 1.179 190 F HN 0.428 nan 8.300 nan 0.000 0.443 191 R N 1.429 121.964 120.500 0.058 0.000 2.346 191 R HA 0.254 4.596 4.340 0.003 0.000 0.199 191 R C 0.403 176.735 176.300 0.054 0.000 1.015 191 R CA 0.131 56.261 56.100 0.049 0.000 1.058 191 R CB -0.088 30.227 30.300 0.026 0.000 0.921 191 R HN 0.579 nan 8.270 nan 0.000 0.475 192 A N -0.056 122.819 122.820 0.091 0.000 2.252 192 A HA 0.354 4.676 4.320 0.003 0.000 0.305 192 A C 0.002 177.607 177.584 0.036 0.000 1.097 192 A CA -0.469 51.606 52.037 0.063 0.000 0.849 192 A CB 1.019 20.067 19.000 0.079 0.000 1.142 192 A HN 0.167 nan 8.150 nan 0.000 0.499 193 S N -0.831 114.877 115.700 0.012 0.000 2.568 193 S HA 0.095 4.567 4.470 0.003 0.000 0.282 193 S C 1.244 175.832 174.600 -0.020 0.000 1.338 193 S CA 0.277 58.476 58.200 -0.002 0.000 1.045 193 S CB 0.299 63.496 63.200 -0.005 0.000 0.873 193 S HN 0.658 nan 8.310 nan 0.000 0.516 194 K N 3.385 123.772 120.400 -0.022 0.000 2.525 194 K HA 0.120 4.442 4.320 0.003 0.000 0.192 194 K C 1.046 177.624 176.600 -0.037 0.000 1.029 194 K CA 0.810 57.074 56.287 -0.037 0.000 1.029 194 K CB -0.148 32.336 32.500 -0.028 0.000 0.814 194 K HN 0.628 nan 8.250 nan 0.000 0.503 195 I N 0.010 120.563 120.570 -0.028 0.000 3.039 195 I HA -0.043 4.129 4.170 0.003 0.000 0.270 195 I C 2.115 178.219 176.117 -0.022 0.000 1.150 195 I CA -0.026 61.261 61.300 -0.023 0.000 1.448 195 I CB -0.035 37.956 38.000 -0.015 0.000 1.197 195 I HN 0.038 nan 8.210 nan 0.000 0.450 196 M N 0.716 120.304 119.600 -0.020 0.000 2.086 196 M HA -0.164 4.318 4.480 0.003 0.000 0.261 196 M C 2.475 178.758 176.300 -0.028 0.000 1.067 196 M CA 1.920 57.212 55.300 -0.014 0.000 1.116 196 M CB -1.006 31.591 32.600 -0.005 0.000 1.348 196 M HN 0.231 nan 8.290 nan 0.000 0.407 197 L N -0.039 121.141 121.223 -0.072 0.000 1.989 197 L HA -0.291 4.051 4.340 0.003 0.000 0.211 197 L C 2.440 179.253 176.870 -0.095 0.000 1.071 197 L CA 1.659 56.408 54.840 -0.153 0.000 0.749 197 L CB -0.689 41.219 42.059 -0.252 0.000 0.890 197 L HN 0.392 nan 8.230 nan 0.000 0.431 198 D N -0.134 120.222 120.400 -0.073 0.000 2.133 198 D HA -0.228 4.414 4.640 0.003 0.000 0.195 198 D C 2.215 178.510 176.300 -0.008 0.000 0.997 198 D CA 1.407 55.380 54.000 -0.044 0.000 0.840 198 D CB 0.124 40.902 40.800 -0.036 0.000 0.947 198 D HN 0.303 nan 8.370 nan 0.000 0.452 199 R N 0.270 120.769 120.500 -0.002 0.000 2.092 199 R HA -0.039 4.303 4.340 0.003 0.000 0.231 199 R C 2.459 178.777 176.300 0.030 0.000 1.119 199 R CA 0.976 57.082 56.100 0.010 0.000 0.970 199 R CB -0.306 29.999 30.300 0.007 0.000 0.864 199 R HN 0.128 nan 8.270 nan 0.000 0.440 200 A N 1.483 124.335 122.820 0.052 0.000 1.902 200 A HA -0.160 4.162 4.320 0.003 0.000 0.217 200 A C 2.135 179.841 177.584 0.204 0.000 1.181 200 A CA 1.157 53.256 52.037 0.104 0.000 0.623 200 A CB -0.333 18.768 19.000 0.167 0.000 0.818 200 A HN 0.208 nan 8.150 nan 0.000 0.443 201 R N -0.346 120.316 120.500 0.270 0.000 2.115 201 R HA -0.034 4.308 4.340 0.003 0.000 0.230 201 R C 1.772 178.156 176.300 0.139 0.000 1.111 201 R CA 1.336 57.618 56.100 0.305 0.000 0.976 201 R CB -0.346 30.011 30.300 0.096 0.000 0.870 201 R HN 0.656 nan 8.270 nan 0.000 0.445 202 N N 0.660 119.400 118.700 0.068 0.000 2.396 202 N HA -0.094 4.648 4.740 0.003 0.000 0.180 202 N C 0.325 175.842 175.510 0.012 0.000 1.028 202 N CA 0.037 53.105 53.050 0.031 0.000 0.893 202 N CB -0.000 38.495 38.487 0.014 0.000 0.967 202 N HN 0.096 nan 8.380 nan 0.000 0.440 203 N N 2.133 120.834 118.700 0.002 0.000 2.442 203 N HA -0.059 4.683 4.740 0.003 0.000 0.265 203 N C 0.397 175.881 175.510 -0.044 0.000 1.138 203 N CA 0.061 53.093 53.050 -0.030 0.000 0.956 203 N CB 0.904 39.361 38.487 -0.049 0.000 1.067 203 N HN 0.183 nan 8.380 nan 0.000 0.474 204 D N 3.659 124.036 120.400 -0.038 0.000 2.264 204 D HA -0.152 4.490 4.640 0.003 0.000 0.208 204 D C 0.362 176.630 176.300 -0.054 0.000 0.966 204 D CA 1.366 55.344 54.000 -0.036 0.000 0.864 204 D CB 0.106 40.890 40.800 -0.026 0.000 0.933 204 D HN 0.522 nan 8.370 nan 0.000 0.499 205 K N -0.146 120.213 120.400 -0.069 0.000 2.444 205 K HA 0.225 4.547 4.320 0.003 0.000 0.193 205 K C 0.545 177.075 176.600 -0.116 0.000 1.024 205 K CA -0.088 56.152 56.287 -0.078 0.000 1.077 205 K CB 0.848 33.304 32.500 -0.072 0.000 0.833 205 K HN 0.230 nan 8.250 nan 0.000 0.517 206 I N 2.522 122.993 120.570 -0.165 0.000 2.304 206 I HA 0.113 4.285 4.170 0.003 0.000 0.291 206 I C -0.193 175.667 176.117 -0.428 0.000 1.018 206 I CA -0.383 60.733 61.300 -0.306 0.000 1.260 206 I CB 0.746 38.529 38.000 -0.362 0.000 1.390 206 I HN -0.060 nan 8.210 nan 0.000 0.475 207 R N 6.180 126.451 120.500 -0.382 0.000 2.445 207 R HA 0.534 4.876 4.340 0.003 0.000 0.308 207 R C -1.239 174.865 176.300 -0.326 0.000 0.961 207 R CA -0.686 55.240 56.100 -0.290 0.000 0.862 207 R CB 1.818 32.063 30.300 -0.091 0.000 1.144 207 R HN 0.325 nan 8.270 nan 0.000 0.447 208 F N 2.336 122.339 119.950 0.088 0.000 2.379 208 F HA 0.394 4.922 4.527 0.003 0.000 0.332 208 F C 0.568 176.474 175.800 0.176 0.000 1.096 208 F CA -0.715 57.376 58.000 0.151 0.000 1.105 208 F CB 1.077 40.168 39.000 0.151 0.000 1.189 208 F HN 0.147 nan 8.300 nan 0.000 0.515 209 L N 3.010 124.479 121.223 0.409 0.000 2.462 209 L HA 0.288 4.630 4.340 0.003 0.000 0.255 209 L C -0.687 176.348 176.870 0.275 0.000 1.076 209 L CA -0.166 54.900 54.840 0.376 0.000 0.920 209 L CB 1.136 43.406 42.059 0.352 0.000 1.214 209 L HN 0.695 nan 8.230 nan 0.000 0.472 210 T N 1.530 116.149 114.554 0.109 0.000 2.904 210 T HA 0.111 4.463 4.350 0.003 0.000 0.290 210 T C 0.857 175.181 174.700 -0.626 0.000 1.018 210 T CA -0.049 61.976 62.100 -0.125 0.000 1.075 210 T CB 0.707 69.575 68.868 -0.001 0.000 0.986 210 T HN 0.582 nan 8.240 nan 0.000 0.523 211 N N 2.287 120.674 118.700 -0.523 0.000 2.738 211 N HA -0.175 4.567 4.740 0.003 0.000 0.249 211 N C -1.265 173.915 175.510 -0.550 0.000 1.047 211 N CA 0.632 53.378 53.050 -0.507 0.000 0.707 211 N CB -1.037 37.235 38.487 -0.359 0.000 0.937 211 N HN 0.631 nan 8.380 nan 0.000 0.545 212 H N -0.711 118.309 119.070 -0.084 0.000 2.934 212 H HA 0.344 4.902 4.556 0.003 0.000 0.340 212 H C -0.166 175.136 175.328 -0.044 0.000 1.008 212 H CA -0.253 55.771 56.048 -0.040 0.000 1.317 212 H CB 1.154 30.917 29.762 0.001 0.000 1.670 212 H HN -0.021 nan 8.280 nan 0.000 0.516 213 T N 1.910 116.513 114.554 0.081 0.000 2.907 213 T HA 0.335 4.687 4.350 0.003 0.000 0.284 213 T C 0.802 175.532 174.700 0.049 0.000 1.004 213 T CA -0.737 61.386 62.100 0.037 0.000 1.063 213 T CB 1.832 70.705 68.868 0.008 0.000 0.992 213 T HN 0.154 nan 8.240 nan 0.000 0.483 214 V N 2.006 121.946 119.914 0.043 0.000 2.775 214 V HA 0.447 4.569 4.120 0.003 0.000 0.299 214 V C 1.181 177.290 176.094 0.024 0.000 1.062 214 V CA 0.310 62.633 62.300 0.037 0.000 1.063 214 V CB 0.876 32.724 31.823 0.042 0.000 0.994 214 V HN 0.962 nan 8.190 nan 0.000 0.483 215 V N 2.107 122.031 119.914 0.017 0.000 3.612 215 V HA 0.866 4.988 4.120 0.003 0.000 0.268 215 V C 0.505 176.603 176.094 0.007 0.000 1.365 215 V CA 1.064 63.370 62.300 0.010 0.000 1.044 215 V CB 0.127 31.953 31.823 0.006 0.000 0.820 215 V HN 1.138 nan 8.190 nan 0.000 0.444 216 A N -1.499 121.326 122.820 0.008 0.000 2.415 216 A HA 0.832 5.154 4.320 0.003 0.000 0.294 216 A C -1.446 176.141 177.584 0.006 0.000 1.019 216 A CA 0.323 52.362 52.037 0.004 0.000 0.603 216 A CB 0.316 19.315 19.000 -0.000 0.000 1.382 216 A HN 1.728 nan 8.150 nan 0.000 0.483 217 V N 0.896 120.810 119.914 0.001 0.000 2.445 217 V HA 0.650 4.772 4.120 0.003 0.000 0.283 217 V C -0.984 175.110 176.094 0.000 0.000 1.014 217 V CA -0.630 61.672 62.300 0.003 0.000 0.852 217 V CB 1.280 33.103 31.823 -0.000 0.000 1.021 217 V HN 0.679 nan 8.190 nan 0.000 0.435 218 D N 3.241 123.644 120.400 0.004 0.000 2.341 218 D HA 0.691 5.333 4.640 0.003 0.000 0.245 218 D C 0.551 176.855 176.300 0.006 0.000 1.106 218 D CA 1.634 55.636 54.000 0.003 0.000 0.905 218 D CB 1.808 42.611 40.800 0.005 0.000 1.202 218 D HN 1.436 nan 8.370 nan 0.000 0.426 219 G N 1.243 110.044 108.800 0.002 0.000 2.402 219 G HA2 -0.020 3.942 3.960 0.003 0.000 0.666 219 G HA3 -0.020 3.942 3.960 0.003 0.000 0.666 219 G C -0.051 174.846 174.900 -0.004 0.000 1.402 219 G CA -0.444 44.658 45.100 0.003 0.000 0.920 219 G HN 0.422 nan 8.290 nan 0.000 0.651 220 D N -0.807 119.590 120.400 -0.005 0.000 2.840 220 D HA 0.171 4.813 4.640 0.003 0.000 0.277 220 D C 2.377 178.669 176.300 -0.014 0.000 1.066 220 D CA 1.594 55.588 54.000 -0.011 0.000 0.979 220 D CB 0.710 41.504 40.800 -0.011 0.000 1.157 220 D HN 0.376 nan 8.370 nan 0.000 0.466 221 T N -1.294 113.253 114.554 -0.012 0.000 3.051 221 T HA 0.147 4.498 4.350 0.003 0.000 0.255 221 T C 0.416 175.108 174.700 -0.013 0.000 1.085 221 T CA 0.699 62.789 62.100 -0.017 0.000 1.109 221 T CB 0.381 69.239 68.868 -0.017 0.000 0.921 221 T HN 0.108 nan 8.240 nan 0.000 0.488 222 T N 0.289 114.844 114.554 0.001 0.000 2.889 222 T HA 0.428 4.780 4.350 0.003 0.000 0.315 222 T C -1.233 173.486 174.700 0.032 0.000 1.291 222 T CA -0.656 61.455 62.100 0.019 0.000 1.028 222 T CB 1.383 70.264 68.868 0.023 0.000 1.235 222 T HN -0.211 nan 8.240 nan 0.000 0.491 223 V N 4.484 124.431 119.914 0.056 0.000 2.509 223 V HA 0.176 4.298 4.120 0.003 0.000 0.297 223 V C 1.426 177.552 176.094 0.053 0.000 1.014 223 V CA 0.956 63.288 62.300 0.053 0.000 1.127 223 V CB 0.901 32.766 31.823 0.070 0.000 0.925 223 V HN 1.148 nan 8.190 nan 0.000 0.480 224 T N 3.207 117.781 114.554 0.035 0.000 3.018 224 T HA 0.363 4.715 4.350 0.003 0.000 0.246 224 T C 0.568 175.285 174.700 0.029 0.000 1.026 224 T CA 0.756 62.874 62.100 0.031 0.000 1.081 224 T CB 0.659 69.539 68.868 0.019 0.000 0.970 224 T HN 0.875 nan 8.240 nan 0.000 0.475 225 G N 0.557 109.371 108.800 0.024 0.000 2.660 225 G HA2 0.573 4.535 3.960 0.003 0.000 0.290 225 G HA3 0.573 4.535 3.960 0.003 0.000 0.290 225 G C -2.374 172.537 174.900 0.019 0.000 1.432 225 G CA -0.646 44.467 45.100 0.021 0.000 0.807 225 G HN 0.158 nan 8.290 nan 0.000 0.485 226 L N 0.702 121.936 121.223 0.018 0.000 2.345 226 L HA 0.585 4.927 4.340 0.003 0.000 0.274 226 L C 0.246 177.123 176.870 0.012 0.000 0.999 226 L CA -0.823 54.028 54.840 0.018 0.000 0.849 226 L CB 1.105 43.181 42.059 0.027 0.000 1.220 226 L HN 0.488 nan 8.230 nan 0.000 0.422 227 R N 4.262 124.767 120.500 0.008 0.000 2.345 227 R HA 0.316 4.657 4.340 0.003 0.000 0.331 227 R C -0.509 175.793 176.300 0.004 0.000 1.067 227 R CA -0.347 55.754 56.100 0.002 0.000 0.962 227 R CB 0.572 30.872 30.300 0.001 0.000 0.987 227 R HN 0.449 nan 8.270 nan 0.000 0.451 228 V N 3.708 123.619 119.914 -0.006 0.000 2.953 228 V HA 0.246 4.368 4.120 0.003 0.000 0.304 228 V C 1.044 177.129 176.094 -0.014 0.000 1.073 228 V CA 0.006 62.301 62.300 -0.009 0.000 1.064 228 V CB 1.622 33.414 31.823 -0.051 0.000 1.047 228 V HN 0.787 nan 8.190 nan 0.000 0.478 229 R N 0.822 121.323 120.500 0.002 0.000 2.732 229 R HA 0.237 4.579 4.340 0.003 0.000 0.099 229 R C 0.039 176.353 176.300 0.024 0.000 0.977 229 R CA -0.548 55.553 56.100 0.002 0.000 0.796 229 R CB -0.110 30.194 30.300 0.007 0.000 0.680 229 R HN 0.796 nan 8.270 nan 0.000 0.360 230 D N 1.632 122.057 120.400 0.041 0.000 2.793 230 D HA -0.090 4.552 4.640 0.003 0.000 0.230 230 D C -1.014 175.379 176.300 0.154 0.000 1.139 230 D CA 1.009 55.045 54.000 0.060 0.000 0.838 230 D CB 0.565 41.385 40.800 0.034 0.000 1.149 230 D HN 0.336 nan 8.370 nan 0.000 0.526 231 T N 5.521 120.163 114.554 0.147 0.000 3.629 231 T HA 0.097 4.448 4.350 0.003 0.000 0.317 231 T C 1.094 175.876 174.700 0.136 0.000 1.690 231 T CA -0.221 62.041 62.100 0.271 0.000 1.276 231 T CB -0.468 68.490 68.868 0.150 0.000 1.205 231 T HN 0.674 nan 8.240 nan 0.000 0.824 232 N N 0.656 119.395 118.700 0.065 0.000 3.401 232 N HA -0.348 4.394 4.740 0.003 0.000 0.217 232 N C 1.442 176.958 175.510 0.011 0.000 0.158 232 N CA 2.462 55.513 53.050 0.002 0.000 3.479 232 N CB -0.921 37.557 38.487 -0.016 0.000 1.108 232 N HN 0.497 nan 8.380 nan 0.000 0.294 233 T N -0.566 114.002 114.554 0.023 0.000 3.042 233 T HA 0.339 4.691 4.350 0.003 0.000 0.245 233 T C 0.993 175.705 174.700 0.021 0.000 1.029 233 T CA 0.999 63.109 62.100 0.016 0.000 1.120 233 T CB -0.194 68.682 68.868 0.013 0.000 0.917 233 T HN 0.531 nan 8.240 nan 0.000 0.467 234 G N 1.029 109.848 108.800 0.031 0.000 2.468 234 G HA2 0.565 4.527 3.960 0.003 0.000 0.264 234 G HA3 0.565 4.527 3.960 0.003 0.000 0.264 234 G C -0.373 174.539 174.900 0.020 0.000 1.460 234 G CA 0.048 45.162 45.100 0.024 0.000 1.060 234 G HN 0.924 nan 8.290 nan 0.000 0.543 235 A N -2.123 120.702 122.820 0.009 0.000 2.590 235 A HA 0.633 4.955 4.320 0.003 0.000 0.296 235 A C -0.483 177.095 177.584 -0.011 0.000 1.050 235 A CA 0.485 52.523 52.037 0.003 0.000 0.697 235 A CB 0.893 19.896 19.000 0.004 0.000 1.277 235 A HN 1.781 nan 8.150 nan 0.000 0.411 236 E N -0.727 119.462 120.200 -0.017 0.000 7.836 236 E HA 0.219 4.571 4.350 0.003 0.000 0.464 236 E C -0.423 176.153 176.600 -0.039 0.000 0.603 236 E CA 1.473 57.859 56.400 -0.023 0.000 1.065 236 E CB -0.648 29.043 29.700 -0.014 0.000 0.978 236 E HN 1.844 nan 8.360 nan 0.000 0.262 237 T N 1.967 116.498 114.554 -0.038 0.000 2.752 237 T HA 0.453 4.805 4.350 0.003 0.000 0.309 237 T C -1.486 173.195 174.700 -0.033 0.000 1.863 237 T CA -0.224 61.848 62.100 -0.046 0.000 1.000 237 T CB 1.368 70.184 68.868 -0.087 0.000 1.902 237 T HN 0.421 nan 8.240 nan 0.000 0.519 238 T N 2.258 116.797 114.554 -0.026 0.000 3.050 238 T HA 0.470 4.821 4.350 0.003 0.000 0.310 238 T C -0.516 174.179 174.700 -0.008 0.000 0.978 238 T CA -0.542 61.550 62.100 -0.013 0.000 1.013 238 T CB 0.483 69.347 68.868 -0.006 0.000 1.000 238 T HN 0.424 nan 8.240 nan 0.000 0.447 239 L N 5.539 126.760 121.223 -0.003 0.000 2.385 239 L HA 0.272 4.614 4.340 0.003 0.000 0.281 239 L C -1.923 174.956 176.870 0.014 0.000 1.106 239 L CA -1.900 52.944 54.840 0.007 0.000 0.856 239 L CB 0.756 42.824 42.059 0.015 0.000 1.186 239 L HN 0.326 nan 8.230 nan 0.000 0.453 240 P HA 0.026 nan 4.420 nan 0.000 0.249 240 P C -0.525 176.793 177.300 0.030 0.000 1.737 240 P CA -0.004 63.108 63.100 0.020 0.000 1.128 240 P CB -0.023 31.687 31.700 0.017 0.000 1.942 241 V N -0.039 119.897 119.914 0.035 0.000 2.881 241 V HA 0.668 4.790 4.120 0.003 0.000 0.316 241 V C 0.885 177.017 176.094 0.063 0.000 1.070 241 V CA -0.492 61.838 62.300 0.049 0.000 0.976 241 V CB 1.719 33.569 31.823 0.045 0.000 1.038 241 V HN 0.287 nan 8.190 nan 0.000 0.446 242 T N -1.320 113.291 114.554 0.095 0.000 3.174 242 T HA 0.641 4.993 4.350 0.003 0.000 0.269 242 T C 0.480 175.307 174.700 0.212 0.000 1.017 242 T CA 0.265 62.446 62.100 0.136 0.000 0.899 242 T CB -0.499 68.458 68.868 0.148 0.000 1.077 242 T HN 1.797 nan 8.240 nan 0.000 0.552 243 G N 0.377 109.244 108.800 0.111 0.000 2.617 243 G HA2 0.480 4.442 3.960 0.003 0.000 0.305 243 G HA3 0.480 4.442 3.960 0.003 0.000 0.305 243 G C -1.682 173.160 174.900 -0.098 0.000 1.436 243 G CA -0.626 44.453 45.100 -0.034 0.000 1.036 243 G HN 0.300 nan 8.290 nan 0.000 0.589 244 V N 2.121 121.943 119.914 -0.154 0.000 2.376 244 V HA 0.500 4.622 4.120 0.003 0.000 0.287 244 V C -0.822 175.183 176.094 -0.150 0.000 1.015 244 V CA -0.786 61.479 62.300 -0.058 0.000 0.834 244 V CB 0.958 32.775 31.823 -0.011 0.000 1.001 244 V HN 0.582 nan 8.190 nan 0.000 0.428 245 F N 3.625 123.522 119.950 -0.089 0.000 2.404 245 F HA 0.475 5.004 4.527 0.003 0.000 0.358 245 F C 0.435 176.235 175.800 -0.000 0.000 1.120 245 F CA -0.455 57.521 58.000 -0.041 0.000 1.144 245 F CB 1.492 40.461 39.000 -0.053 0.000 1.133 245 F HN 0.227 nan 8.300 nan 0.000 0.495 246 V N 3.321 123.299 119.914 0.106 0.000 2.546 246 V HA 0.559 4.680 4.120 0.003 0.000 0.284 246 V C 0.454 176.563 176.094 0.025 0.000 1.050 246 V CA -0.472 61.861 62.300 0.054 0.000 0.981 246 V CB 1.213 33.044 31.823 0.012 0.000 0.990 246 V HN 0.874 nan 8.190 nan 0.000 0.474 247 A N 4.332 127.161 122.820 0.015 0.000 2.806 247 A HA 0.503 4.825 4.320 0.003 0.000 0.266 247 A C 0.778 178.343 177.584 -0.032 0.000 0.926 247 A CA -0.231 51.807 52.037 0.002 0.000 1.068 247 A CB -0.087 18.948 19.000 0.058 0.000 1.189 247 A HN 0.767 nan 8.150 nan 0.000 0.481 248 I N 0.048 120.566 120.570 -0.087 0.000 3.111 248 I HA 0.204 4.376 4.170 0.003 0.000 0.272 248 I C 1.421 177.482 176.117 -0.094 0.000 1.268 248 I CA 1.361 62.617 61.300 -0.073 0.000 1.467 248 I CB 0.009 37.962 38.000 -0.079 0.000 1.087 248 I HN 0.628 nan 8.210 nan 0.000 0.467 249 G N 0.087 108.787 108.800 -0.167 0.000 2.422 249 G HA2 -0.104 3.858 3.960 0.003 0.000 0.607 249 G HA3 -0.104 3.858 3.960 0.003 0.000 0.607 249 G C -1.026 173.673 174.900 -0.335 0.000 1.270 249 G CA -0.862 44.168 45.100 -0.116 0.000 0.992 249 G HN 0.300 nan 8.290 nan 0.000 0.499 250 H N -0.413 118.683 119.070 0.044 0.000 2.865 250 H HA 0.720 5.278 4.556 0.003 0.000 0.372 250 H C -0.652 174.684 175.328 0.013 0.000 1.173 250 H CA -0.462 55.609 56.048 0.038 0.000 1.147 250 H CB 2.229 32.057 29.762 0.110 0.000 1.805 250 H HN 0.586 nan 8.280 nan 0.000 0.553 251 E N 3.061 123.307 120.200 0.077 0.000 2.255 251 E HA 0.246 4.598 4.350 0.003 0.000 0.245 251 E C -2.646 173.889 176.600 -0.108 0.000 0.909 251 E CA -2.331 54.043 56.400 -0.044 0.000 0.747 251 E CB 0.933 30.614 29.700 -0.030 0.000 1.215 251 E HN 0.343 nan 8.360 nan 0.000 0.424 252 P HA 0.074 nan 4.420 nan 0.000 0.271 252 P C -0.684 176.499 177.300 -0.194 0.000 1.216 252 P CA -0.220 62.688 63.100 -0.320 0.000 0.776 252 P CB 0.725 31.950 31.700 -0.791 0.000 0.881 253 R N 1.595 122.033 120.500 -0.103 0.000 3.701 253 R HA 0.148 4.489 4.340 0.003 0.000 0.210 253 R C 0.996 177.257 176.300 -0.065 0.000 1.598 253 R CA -0.014 56.046 56.100 -0.066 0.000 1.427 253 R CB -0.385 29.897 30.300 -0.029 0.000 1.339 253 R HN 0.514 nan 8.270 nan 0.000 0.720 254 S N -1.478 114.171 115.700 -0.086 0.000 2.554 254 S HA 0.045 4.517 4.470 0.003 0.000 0.226 254 S C 1.758 176.325 174.600 -0.055 0.000 0.980 254 S CA -0.046 58.111 58.200 -0.070 0.000 0.939 254 S CB 0.974 64.121 63.200 -0.087 0.000 0.832 254 S HN 0.520 nan 8.310 nan 0.000 0.486 255 G N 2.706 111.476 108.800 -0.051 0.000 2.442 255 G HA2 -0.106 3.856 3.960 0.003 0.000 0.219 255 G HA3 -0.106 3.856 3.960 0.003 0.000 0.219 255 G C 1.267 176.147 174.900 -0.034 0.000 1.141 255 G CA 0.885 45.961 45.100 -0.040 0.000 0.763 255 G HN 0.528 nan 8.290 nan 0.000 0.554 256 L N -0.184 121.018 121.223 -0.036 0.000 2.141 256 L HA -0.013 4.328 4.340 0.003 0.000 0.209 256 L C 2.310 179.157 176.870 -0.039 0.000 1.094 256 L CA 0.511 55.329 54.840 -0.036 0.000 0.763 256 L CB -0.072 41.963 42.059 -0.039 0.000 0.908 256 L HN 0.134 nan 8.230 nan 0.000 0.437 257 V N -1.458 118.430 119.914 -0.043 0.000 3.528 257 V HA 0.083 4.205 4.120 0.003 0.000 0.294 257 V C 1.190 177.257 176.094 -0.044 0.000 1.404 257 V CA -0.158 62.111 62.300 -0.052 0.000 1.065 257 V CB 0.122 31.910 31.823 -0.058 0.000 0.904 257 V HN 0.240 nan 8.190 nan 0.000 0.435 258 R N 1.799 122.279 120.500 -0.035 0.000 2.878 258 R HA 0.422 4.764 4.340 0.003 0.000 0.239 258 R C 0.762 177.053 176.300 -0.016 0.000 1.515 258 R CA 1.274 57.357 56.100 -0.028 0.000 1.210 258 R CB -0.393 29.888 30.300 -0.031 0.000 1.209 258 R HN 0.543 nan 8.270 nan 0.000 0.610 259 E N 0.541 120.735 120.200 -0.011 0.000 4.339 259 E HA -0.125 4.227 4.350 0.003 0.000 0.416 259 E C 0.239 176.856 176.600 0.029 0.000 0.524 259 E CA 0.688 57.092 56.400 0.007 0.000 1.537 259 E CB -1.863 nan 29.700 nan 0.000 1.985 259 E HN 0.652 nan 8.360 nan 0.000 0.284 260 A N -0.301 122.525 122.820 0.010 0.000 1.943 260 A HA 0.576 4.898 4.320 0.003 0.000 0.213 260 A C 1.104 178.668 177.584 -0.034 0.000 1.181 260 A CA 1.536 53.581 52.037 0.013 0.000 0.653 260 A CB 0.307 19.247 19.000 -0.101 0.000 0.833 260 A HN 0.726 nan 8.150 nan 0.000 0.451 261 I N 0.424 120.964 120.570 -0.051 0.000 2.740 261 I HA 0.334 4.506 4.170 0.003 0.000 0.303 261 I C -1.304 174.794 176.117 -0.031 0.000 1.044 261 I CA -1.424 59.839 61.300 -0.061 0.000 1.064 261 I CB 1.366 39.314 38.000 -0.087 0.000 1.249 261 I HN 0.030 nan 8.210 nan 0.000 0.433 262 D N 3.766 124.150 120.400 -0.027 0.000 2.390 262 D HA 0.397 5.039 4.640 0.003 0.000 0.249 262 D C -0.072 176.226 176.300 -0.004 0.000 1.144 262 D CA 0.232 54.225 54.000 -0.010 0.000 0.880 262 D CB 1.233 42.029 40.800 -0.008 0.000 1.182 262 D HN 0.329 nan 8.370 nan 0.000 0.451 263 V N -0.983 118.936 119.914 0.007 0.000 3.078 263 V HA 0.568 4.690 4.120 0.003 0.000 0.311 263 V C -0.377 175.739 176.094 0.038 0.000 1.138 263 V CA -1.262 61.052 62.300 0.024 0.000 1.007 263 V CB 2.074 33.901 31.823 0.006 0.000 1.045 263 V HN 0.436 nan 8.190 nan 0.000 0.432 264 D N 1.914 122.357 120.400 0.072 0.000 2.414 264 D HA 0.435 5.076 4.640 0.003 0.000 0.251 264 D C -1.932 174.408 176.300 0.067 0.000 1.252 264 D CA -1.647 52.396 54.000 0.072 0.000 0.999 264 D CB 0.244 41.097 40.800 0.089 0.000 1.093 264 D HN 0.335 nan 8.370 nan 0.000 0.515 265 P HA -0.093 nan 4.420 nan 0.000 0.216 265 P C 0.273 177.603 177.300 0.050 0.000 1.150 265 P CA 1.126 64.251 63.100 0.043 0.000 0.837 265 P CB 0.044 31.765 31.700 0.036 0.000 0.786 266 D N -1.982 118.477 120.400 0.099 0.000 2.371 266 D HA 0.108 4.749 4.640 0.003 0.000 0.221 266 D C 1.541 177.831 176.300 -0.017 0.000 0.986 266 D CA 1.253 55.314 54.000 0.101 0.000 0.899 266 D CB -0.527 40.425 40.800 0.254 0.000 0.902 266 D HN 0.215 nan 8.370 nan 0.000 0.530 267 G N -0.594 108.199 108.800 -0.012 0.000 2.163 267 G HA2 -0.254 3.708 3.960 0.003 0.000 0.213 267 G HA3 -0.254 3.708 3.960 0.003 0.000 0.213 267 G C -0.205 174.592 174.900 -0.172 0.000 0.991 267 G CA -0.596 44.436 45.100 -0.113 0.000 0.653 267 G HN 0.273 nan 8.290 nan 0.000 0.518 268 Y N 0.462 120.758 120.300 -0.008 0.000 2.319 268 Y HA 0.457 5.009 4.550 0.003 0.000 0.328 268 Y C 1.266 177.157 175.900 -0.016 0.000 1.133 268 Y CA -0.563 57.530 58.100 -0.012 0.000 1.265 268 Y CB 1.304 39.754 38.460 -0.017 0.000 1.218 268 Y HN 0.041 nan 8.280 nan 0.000 0.508 269 V N 5.675 125.659 119.914 0.116 0.000 2.540 269 V HA -0.080 4.042 4.120 0.003 0.000 0.297 269 V C 0.109 176.240 176.094 0.062 0.000 1.024 269 V CA -0.193 62.140 62.300 0.056 0.000 1.105 269 V CB -0.088 31.749 31.823 0.025 0.000 0.938 269 V HN 0.436 nan 8.190 nan 0.000 0.482 270 L N 6.561 127.804 121.223 0.033 0.000 2.371 270 L HA 0.466 4.808 4.340 0.003 0.000 0.272 270 L C 0.088 176.960 176.870 0.004 0.000 1.124 270 L CA 0.524 55.376 54.840 0.020 0.000 0.816 270 L CB 1.535 43.601 42.059 0.011 0.000 1.129 270 L HN 0.622 nan 8.230 nan 0.000 0.448 271 V N -0.019 119.900 119.914 0.008 0.000 2.864 271 V HA 0.527 4.649 4.120 0.003 0.000 0.314 271 V C -0.274 175.824 176.094 0.007 0.000 1.073 271 V CA -1.058 61.245 62.300 0.005 0.000 0.956 271 V CB 1.665 33.503 31.823 0.024 0.000 1.023 271 V HN 0.690 nan 8.190 nan 0.000 0.435 272 Q N 1.839 121.643 119.800 0.006 0.000 2.286 272 Q HA 0.405 4.747 4.340 0.003 0.000 0.267 272 Q C 0.890 176.903 176.000 0.022 0.000 1.028 272 Q CA 1.560 57.370 55.803 0.011 0.000 0.901 272 Q CB 0.483 29.226 28.738 0.009 0.000 1.183 272 Q HN 1.648 nan 8.270 nan 0.000 0.392 273 G N 5.020 113.831 108.800 0.018 0.000 2.611 273 G HA2 -0.377 3.585 3.960 0.003 0.000 0.301 273 G HA3 -0.377 3.585 3.960 0.003 0.000 0.301 273 G C 0.274 175.187 174.900 0.022 0.000 1.233 273 G CA 0.498 45.610 45.100 0.020 0.000 0.993 273 G HN 0.706 nan 8.290 nan 0.000 0.553 274 R N 1.533 122.047 120.500 0.024 0.000 2.702 274 R HA 0.430 4.772 4.340 0.003 0.000 0.314 274 R C 1.091 177.406 176.300 0.026 0.000 1.152 274 R CA 0.901 57.015 56.100 0.023 0.000 1.097 274 R CB -0.383 29.928 30.300 0.019 0.000 1.343 274 R HN 0.873 nan 8.270 nan 0.000 0.575 275 T N -4.274 110.301 114.554 0.035 0.000 2.762 275 T HA 0.180 4.532 4.350 0.003 0.000 0.272 275 T C 1.042 175.779 174.700 0.062 0.000 0.982 275 T CA -0.189 61.940 62.100 0.048 0.000 1.013 275 T CB 1.592 70.502 68.868 0.071 0.000 1.309 275 T HN 0.043 nan 8.240 nan 0.000 0.572 276 T N -1.536 113.078 114.554 0.100 0.000 3.069 276 T HA 0.249 4.601 4.350 0.003 0.000 0.252 276 T C 0.858 175.698 174.700 0.233 0.000 1.053 276 T CA 0.134 62.319 62.100 0.140 0.000 0.964 276 T CB -0.690 68.251 68.868 0.122 0.000 1.005 276 T HN 0.862 nan 8.240 nan 0.000 0.532 277 S N 2.568 118.394 115.700 0.211 0.000 2.505 277 S HA 0.394 4.866 4.470 0.003 0.000 0.276 277 S C 0.813 175.346 174.600 -0.111 0.000 1.274 277 S CA -0.306 57.899 58.200 0.009 0.000 1.053 277 S CB 0.672 63.880 63.200 0.013 0.000 0.919 277 S HN 0.602 nan 8.310 nan 0.000 0.490 278 T N 0.630 115.042 114.554 -0.237 0.000 3.092 278 T HA 0.188 4.540 4.350 0.003 0.000 0.374 278 T C 1.304 175.908 174.700 -0.160 0.000 1.190 278 T CA 0.133 62.130 62.100 -0.171 0.000 1.021 278 T CB -0.563 68.186 68.868 -0.197 0.000 1.556 278 T HN 1.070 nan 8.240 nan 0.000 0.540 279 S N -0.793 114.829 115.700 -0.130 0.000 2.597 279 S HA 0.366 4.838 4.470 0.003 0.000 0.224 279 S C 0.148 174.682 174.600 -0.111 0.000 0.955 279 S CA -0.731 57.414 58.200 -0.093 0.000 0.933 279 S CB -0.718 62.452 63.200 -0.050 0.000 0.788 279 S HN 0.524 nan 8.310 nan 0.000 0.488 280 L N 2.562 123.668 121.223 -0.195 0.000 2.381 280 L HA 0.524 4.866 4.340 0.003 0.000 0.274 280 L C -2.642 174.031 176.870 -0.328 0.000 0.988 280 L CA -2.670 52.044 54.840 -0.210 0.000 0.824 280 L CB 2.454 44.358 42.059 -0.257 0.000 1.263 280 L HN -0.034 nan 8.230 nan 0.000 0.410 281 P HA 0.050 nan 4.420 nan 0.000 0.264 281 P C 0.754 177.677 177.300 -0.628 0.000 1.193 281 P CA 0.671 63.599 63.100 -0.286 0.000 0.763 281 P CB 0.960 32.701 31.700 0.068 0.000 0.810 282 G N 1.387 109.325 108.800 -1.437 0.000 2.179 282 G HA2 -0.197 3.765 3.960 0.003 0.000 0.260 282 G HA3 -0.197 3.765 3.960 0.003 0.000 0.260 282 G C -0.105 174.122 174.900 -1.121 0.000 0.977 282 G CA -0.018 43.947 45.100 -1.890 0.000 0.641 282 G HN 0.565 nan 8.290 nan 0.000 0.533 283 V N 0.859 120.110 119.914 -1.105 0.000 2.417 283 V HA 0.803 4.925 4.120 0.003 0.000 0.291 283 V C -0.328 175.187 176.094 -0.966 0.000 1.024 283 V CA -0.668 61.191 62.300 -0.736 0.000 0.861 283 V CB 1.311 32.867 31.823 -0.444 0.000 0.985 283 V HN 0.236 nan 8.190 nan 0.000 0.436 284 F N 2.294 122.133 119.950 -0.185 0.000 2.577 284 F HA 0.851 5.380 4.527 0.003 0.000 0.318 284 F C 0.250 175.999 175.800 -0.085 0.000 1.065 284 F CA -0.797 57.123 58.000 -0.132 0.000 0.929 284 F CB 2.169 41.093 39.000 -0.126 0.000 1.237 284 F HN 0.513 nan 8.300 nan 0.000 0.468 285 A N 1.477 124.371 122.820 0.123 0.000 2.335 285 A HA 0.920 5.242 4.320 0.003 0.000 0.304 285 A C -1.153 176.470 177.584 0.065 0.000 1.118 285 A CA -0.416 51.658 52.037 0.062 0.000 0.757 285 A CB 0.902 19.917 19.000 0.026 0.000 1.188 285 A HN 1.027 nan 8.150 nan 0.000 0.460 286 A N 1.497 124.348 122.820 0.051 0.000 2.435 286 A HA 1.004 5.326 4.320 0.003 0.000 0.296 286 A C 0.756 178.368 177.584 0.046 0.000 1.147 286 A CA 0.096 52.158 52.037 0.042 0.000 0.775 286 A CB 0.692 19.708 19.000 0.026 0.000 1.340 286 A HN 2.858 nan 8.150 nan 0.000 0.427 287 G N 0.106 108.935 108.800 0.049 0.000 2.601 287 G HA2 -0.194 3.768 3.960 0.003 0.000 0.252 287 G HA3 -0.194 3.768 3.960 0.003 0.000 0.252 287 G C 0.027 174.968 174.900 0.068 0.000 1.294 287 G CA 0.524 45.659 45.100 0.059 0.000 0.912 287 G HN 0.769 nan 8.290 nan 0.000 0.574 288 D N -0.070 120.372 120.400 0.070 0.000 2.348 288 D HA 0.025 4.667 4.640 0.003 0.000 0.216 288 D C 2.456 178.844 176.300 0.147 0.000 0.970 288 D CA 0.828 54.878 54.000 0.084 0.000 0.889 288 D CB -0.024 40.809 40.800 0.055 0.000 0.912 288 D HN 0.390 nan 8.370 nan 0.000 0.524 289 L N 0.127 121.412 121.223 0.104 0.000 2.187 289 L HA -0.161 4.181 4.340 0.003 0.000 0.213 289 L C 1.710 178.695 176.870 0.191 0.000 1.100 289 L CA 1.417 56.316 54.840 0.098 0.000 0.765 289 L CB 0.091 42.175 42.059 0.042 0.000 0.904 289 L HN -0.105 nan 8.230 nan 0.000 0.437 290 V N -2.136 117.875 119.914 0.160 0.000 2.806 290 V HA 0.121 4.243 4.120 0.003 0.000 0.239 290 V C 0.415 176.550 176.094 0.068 0.000 1.113 290 V CA 0.313 62.696 62.300 0.137 0.000 1.137 290 V CB -0.268 31.598 31.823 0.071 0.000 0.865 290 V HN 0.258 nan 8.190 nan 0.000 0.482 291 D N 1.790 122.212 120.400 0.037 0.000 2.358 291 D HA 0.085 4.727 4.640 0.003 0.000 0.258 291 D C 1.092 177.280 176.300 -0.188 0.000 1.223 291 D CA -0.057 53.911 54.000 -0.053 0.000 0.886 291 D CB 0.618 41.435 40.800 0.028 0.000 1.120 291 D HN 0.472 nan 8.370 nan 0.000 0.482 292 R N 1.171 121.441 120.500 -0.384 0.000 2.577 292 R HA 0.236 4.577 4.340 0.003 0.000 0.344 292 R C 0.272 176.342 176.300 -0.384 0.000 1.037 292 R CA -0.421 55.363 56.100 -0.526 0.000 1.102 292 R CB 0.221 29.928 30.300 -0.988 0.000 1.313 292 R HN 0.179 nan 8.270 nan 0.000 0.561 293 T N -0.662 113.651 114.554 -0.402 0.000 3.098 293 T HA 0.168 4.520 4.350 0.003 0.000 0.246 293 T C -0.645 173.763 174.700 -0.488 0.000 0.983 293 T CA 0.394 62.177 62.100 -0.530 0.000 1.094 293 T CB 0.072 68.427 68.868 -0.855 0.000 1.035 293 T HN 0.236 nan 8.240 nan 0.000 0.456 294 Y N 1.392 121.637 120.300 -0.092 0.000 2.376 294 Y HA 0.619 5.170 4.550 0.003 0.000 0.326 294 Y C 0.045 175.907 175.900 -0.064 0.000 0.970 294 Y CA -1.337 56.719 58.100 -0.073 0.000 1.248 294 Y CB 0.510 38.937 38.460 -0.054 0.000 1.117 294 Y HN -0.207 nan 8.280 nan 0.000 0.476 295 R N 2.992 123.528 120.500 0.060 0.000 3.956 295 R HA 0.272 4.614 4.340 0.003 0.000 0.237 295 R C -0.356 175.988 176.300 0.073 0.000 1.552 295 R CA -0.400 55.716 56.100 0.026 0.000 1.529 295 R CB 0.205 30.457 30.300 -0.080 0.000 1.376 295 R HN 0.587 nan 8.270 nan 0.000 0.733 296 Q N -0.188 119.673 119.800 0.101 0.000 2.240 296 Q HA 0.394 4.736 4.340 0.003 0.000 0.260 296 Q C 0.710 176.786 176.000 0.126 0.000 1.018 296 Q CA -0.427 55.441 55.803 0.108 0.000 0.898 296 Q CB 1.584 30.372 28.738 0.083 0.000 1.301 296 Q HN 0.337 nan 8.270 nan 0.000 0.469 297 A N 0.574 123.501 122.820 0.179 0.000 1.935 297 A HA -0.040 4.282 4.320 0.003 0.000 0.214 297 A C 1.834 179.588 177.584 0.283 0.000 1.178 297 A CA 1.179 53.355 52.037 0.231 0.000 0.640 297 A CB -0.437 18.724 19.000 0.269 0.000 0.825 297 A HN 0.447 nan 8.150 nan 0.000 0.447 298 V N 0.950 121.005 119.914 0.235 0.000 2.343 298 V HA -0.241 3.881 4.120 0.003 0.000 0.247 298 V C 2.910 179.026 176.094 0.036 0.000 1.051 298 V CA 2.420 64.761 62.300 0.068 0.000 1.036 298 V CB -1.833 29.910 31.823 -0.134 0.000 0.654 298 V HN 0.791 nan 8.190 nan 0.000 0.451 299 T N -0.904 113.665 114.554 0.025 0.000 2.857 299 T HA -0.035 4.317 4.350 0.003 0.000 0.266 299 T C 1.969 176.697 174.700 0.047 0.000 1.048 299 T CA 1.317 63.418 62.100 0.002 0.000 1.139 299 T CB -0.408 68.458 68.868 -0.003 0.000 0.874 299 T HN 0.477 nan 8.240 nan 0.000 0.455 300 A N 1.996 124.867 122.820 0.085 0.000 1.898 300 A HA 0.364 4.686 4.320 0.003 0.000 0.216 300 A C 2.822 180.458 177.584 0.087 0.000 1.181 300 A CA 1.795 53.884 52.037 0.087 0.000 0.620 300 A CB -1.403 17.660 19.000 0.104 0.000 0.819 300 A HN 0.725 nan 8.150 nan 0.000 0.442 301 A N -0.462 122.435 122.820 0.128 0.000 1.933 301 A HA 0.143 4.465 4.320 0.003 0.000 0.218 301 A C 2.389 180.006 177.584 0.055 0.000 1.175 301 A CA 1.892 54.013 52.037 0.139 0.000 0.628 301 A CB -1.355 17.798 19.000 0.255 0.000 0.814 301 A HN 0.700 nan 8.150 nan 0.000 0.444 302 G N 0.194 109.008 108.800 0.023 0.000 2.433 302 G HA2 -0.240 3.721 3.960 0.003 0.000 0.216 302 G HA3 -0.240 3.721 3.960 0.003 0.000 0.216 302 G C 2.034 176.896 174.900 -0.064 0.000 1.186 302 G CA 1.984 47.059 45.100 -0.040 0.000 0.779 302 G HN 0.857 nan 8.290 nan 0.000 0.543 303 S N 0.842 116.527 115.700 -0.025 0.000 2.368 303 S HA 0.037 4.509 4.470 0.003 0.000 0.225 303 S C 2.509 177.085 174.600 -0.039 0.000 1.030 303 S CA 1.583 59.769 58.200 -0.023 0.000 0.999 303 S CB -1.028 62.181 63.200 0.015 0.000 0.844 303 S HN 0.512 nan 8.310 nan 0.000 0.459 304 G N 1.075 109.864 108.800 -0.019 0.000 2.491 304 G HA2 -0.343 3.619 3.960 0.003 0.000 0.218 304 G HA3 -0.343 3.619 3.960 0.003 0.000 0.218 304 G C 1.881 176.722 174.900 -0.098 0.000 1.180 304 G CA 1.138 46.225 45.100 -0.021 0.000 0.774 304 G HN 0.713 nan 8.290 nan 0.000 0.562 305 C N 1.111 120.298 119.300 -0.190 0.000 2.413 305 C HA 0.173 4.635 4.460 0.003 0.000 0.276 305 C C 3.410 178.167 174.990 -0.388 0.000 1.248 305 C CA 1.770 60.493 59.018 -0.491 0.000 1.742 305 C CB -1.163 26.135 27.740 -0.737 0.000 2.017 305 C HN 0.576 nan 8.230 nan 0.000 0.481 306 A N 0.507 123.182 122.820 -0.242 0.000 1.972 306 A HA 0.135 4.457 4.320 0.003 0.000 0.219 306 A C 2.528 180.009 177.584 -0.171 0.000 1.169 306 A CA 2.265 54.197 52.037 -0.175 0.000 0.635 306 A CB -1.131 17.806 19.000 -0.105 0.000 0.810 306 A HN 0.965 nan 8.150 nan 0.000 0.446 307 A N -0.029 122.700 122.820 -0.152 0.000 1.877 307 A HA 0.136 4.458 4.320 0.003 0.000 0.216 307 A C 2.528 179.930 177.584 -0.302 0.000 1.186 307 A CA 2.176 54.098 52.037 -0.191 0.000 0.620 307 A CB -1.076 17.878 19.000 -0.075 0.000 0.822 307 A HN 1.067 nan 8.150 nan 0.000 0.443 308 A N -0.236 122.470 122.820 -0.190 0.000 1.902 308 A HA -0.069 4.253 4.320 0.003 0.000 0.217 308 A C 2.150 179.647 177.584 -0.144 0.000 1.181 308 A CA 1.532 53.490 52.037 -0.130 0.000 0.623 308 A CB -0.590 18.404 19.000 -0.011 0.000 0.818 308 A HN 0.501 nan 8.150 nan 0.000 0.443 309 I N -0.219 120.259 120.570 -0.152 0.000 2.142 309 I HA -0.235 3.937 4.170 0.003 0.000 0.240 309 I C 1.991 178.017 176.117 -0.151 0.000 1.078 309 I CA 1.509 62.746 61.300 -0.106 0.000 1.343 309 I CB -0.505 37.437 38.000 -0.097 0.000 1.046 309 I HN 0.242 nan 8.210 nan 0.000 0.405 310 D N 1.144 121.397 120.400 -0.245 0.000 2.116 310 D HA -0.210 4.432 4.640 0.003 0.000 0.193 310 D C 2.212 178.222 176.300 -0.484 0.000 0.998 310 D CA 1.782 55.595 54.000 -0.312 0.000 0.836 310 D CB -0.256 40.325 40.800 -0.364 0.000 0.951 310 D HN 0.380 nan 8.370 nan 0.000 0.449 311 A N 0.823 123.160 122.820 -0.804 0.000 1.902 311 A HA -0.212 4.110 4.320 0.003 0.000 0.217 311 A C 2.120 179.684 177.584 -0.033 0.000 1.181 311 A CA 2.085 53.767 52.037 -0.592 0.000 0.623 311 A CB -0.579 18.127 19.000 -0.489 0.000 0.818 311 A HN 0.239 nan 8.150 nan 0.000 0.443 312 E N 0.545 120.714 120.200 -0.051 0.000 2.049 312 E HA -0.228 4.124 4.350 0.003 0.000 0.198 312 E C 2.085 178.727 176.600 0.071 0.000 1.007 312 E CA 1.940 58.359 56.400 0.032 0.000 0.809 312 E CB -0.379 29.326 29.700 0.010 0.000 0.749 312 E HN 0.560 nan 8.360 nan 0.000 0.450 313 R N -0.880 119.655 120.500 0.057 0.000 2.081 313 R HA -0.147 4.194 4.340 0.003 0.000 0.235 313 R C 2.308 178.702 176.300 0.157 0.000 1.131 313 R CA 1.526 57.678 56.100 0.086 0.000 0.960 313 R CB -0.808 29.536 30.300 0.073 0.000 0.856 313 R HN 0.413 nan 8.270 nan 0.000 0.436 314 W N 1.549 122.861 121.300 0.020 0.000 2.388 314 W HA -0.104 4.557 4.660 0.002 0.000 0.294 314 W C 1.685 178.240 176.519 0.059 0.000 1.212 314 W CA 1.050 58.426 57.345 0.053 0.000 1.271 314 W CB -0.235 29.316 29.460 0.151 0.000 1.126 314 W HN -0.059 nan 8.180 nan 0.000 0.535 315 L N 0.505 121.891 121.223 0.273 0.000 2.056 315 L HA -0.162 4.180 4.340 0.003 0.000 0.207 315 L C 2.769 179.623 176.870 -0.026 0.000 1.078 315 L CA 1.466 56.357 54.840 0.086 0.000 0.749 315 L CB -1.305 40.880 42.059 0.209 0.000 0.901 315 L HN 0.089 nan 8.230 nan 0.000 0.433 316 A N -0.416 122.416 122.820 0.019 0.000 1.902 316 A HA -0.257 4.064 4.320 0.003 0.000 0.217 316 A C 2.270 179.840 177.584 -0.023 0.000 1.181 316 A CA 1.796 53.834 52.037 0.002 0.000 0.623 316 A CB -0.538 18.473 19.000 0.018 0.000 0.818 316 A HN 0.455 nan 8.150 nan 0.000 0.443 317 E N -1.281 118.910 120.200 -0.015 0.000 2.110 317 E HA -0.253 4.098 4.350 0.003 0.000 0.193 317 E C 1.418 177.980 176.600 -0.063 0.000 0.988 317 E CA 1.336 57.733 56.400 -0.006 0.000 0.804 317 E CB -0.097 29.642 29.700 0.064 0.000 0.745 317 E HN 0.764 nan 8.360 nan 0.000 0.458 318 H N -1.700 117.147 119.070 -0.372 0.000 2.553 318 H HA 0.271 4.829 4.556 0.003 0.000 0.265 318 H C 1.086 176.240 175.328 -0.290 0.000 0.964 318 H CA 0.736 56.512 56.048 -0.454 0.000 1.156 318 H CB 0.743 29.930 29.762 -0.958 0.000 1.411 318 H HN 0.208 nan 8.280 nan 0.000 0.558 319 A N 0.004 122.760 122.820 -0.108 0.000 2.115 319 A HA 0.334 4.655 4.320 0.003 0.000 0.211 319 A C 2.304 179.841 177.584 -0.079 0.000 1.169 319 A CA 0.688 52.680 52.037 -0.076 0.000 0.787 319 A CB -0.314 18.664 19.000 -0.036 0.000 0.858 319 A HN 0.345 nan 8.150 nan 0.000 0.474 320 A N -0.083 122.687 122.820 -0.083 0.000 2.024 320 A HA -0.049 4.273 4.320 0.003 0.000 0.220 320 A C 1.545 179.083 177.584 -0.077 0.000 1.164 320 A CA 1.759 53.756 52.037 -0.066 0.000 0.643 320 A CB -1.188 17.779 19.000 -0.055 0.000 0.806 320 A HN 0.313 nan 8.150 nan 0.000 0.451 321 T N 1.080 115.565 114.554 -0.115 0.000 4.612 321 T HA 0.451 4.803 4.350 0.003 0.000 0.226 321 T C 0.378 175.029 174.700 -0.083 0.000 0.789 321 T CA 0.708 62.743 62.100 -0.109 0.000 0.896 321 T CB -1.001 67.772 68.868 -0.158 0.000 1.419 321 T HN 0.927 nan 8.240 nan 0.000 0.898 322 G N 0.000 108.764 108.800 -0.061 0.000 5.446 322 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 322 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 322 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 322 G HN 0.000 nan 8.290 nan 0.000 0.925