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 2ap9_1_E DATA FIRST_RESID 6 DATA SEQUENCE IEALPTHIKA QVLAEALPWL KQLHGKVVVV KYGGNAXTDD TLRRAFAADX DATA SEQUENCE AFLRNCGIHP VVVHGGGPQI TAXLRRLGIE GDFKGGFRVT TPEVLDVARX DATA SEQUENCE VLFGQVGREL VNLINAHGPY AVGITGEDAQ LFTAVRRSVT VDGVATDIGL DATA SEQUENCE VGDVDQVNTA AXLDLVAAGR IPVVSTLAPD ADGVVHNINA DTAAAAVAEA DATA SEQUENCE LGAEKLLXLT DIDGLYTRWP DRDSLVSEID TGTLAQLLPT LELGXVPKVE DATA SEQUENCE ACLRAVIGGV PSAHIIDGRV THCVLVELFT DAGTGTKVVR GEGHH 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.123 176.117 0.010 0.000 1.063 6 I CA 0.000 61.309 61.300 0.015 0.000 1.566 6 I CB 0.000 38.011 38.000 0.019 0.000 1.214 7 E N 3.890 124.097 120.200 0.010 0.000 4.337 7 E HA 0.700 5.050 4.350 0.000 0.000 0.516 7 E C 1.395 177.999 176.600 0.008 0.000 0.822 7 E CA 0.646 57.051 56.400 0.008 0.000 3.237 7 E CB -0.529 29.177 29.700 0.010 0.000 2.124 7 E HN 0.810 nan 8.360 nan 0.000 0.580 8 A N -1.126 121.700 122.820 0.010 0.000 2.910 8 A HA -0.219 4.101 4.320 0.000 0.000 0.267 8 A C 0.213 177.804 177.584 0.011 0.000 1.310 8 A CA 1.172 53.216 52.037 0.012 0.000 0.934 8 A CB -2.294 16.714 19.000 0.013 0.000 1.057 8 A HN 0.415 nan 8.150 nan 0.000 0.742 9 L N 1.744 122.968 121.223 0.002 0.000 2.260 9 L HA 0.382 4.722 4.340 0.000 0.000 0.289 9 L C -1.587 175.273 176.870 -0.016 0.000 1.057 9 L CA -2.042 52.791 54.840 -0.013 0.000 0.811 9 L CB 1.012 43.057 42.059 -0.024 0.000 1.184 9 L HN 0.231 nan 8.230 nan 0.000 0.429 10 P HA -0.021 nan 4.420 nan 0.000 0.261 10 P C 0.786 178.060 177.300 -0.044 0.000 1.183 10 P CA -0.104 63.015 63.100 0.032 0.000 0.761 10 P CB 0.715 32.510 31.700 0.158 0.000 0.785 11 T N -0.072 114.495 114.554 0.022 0.000 2.737 11 T HA -0.283 4.067 4.350 0.000 0.000 0.269 11 T C 1.735 176.429 174.700 -0.011 0.000 1.040 11 T CA 1.730 63.832 62.100 0.004 0.000 1.142 11 T CB -1.249 67.639 68.868 0.034 0.000 0.861 11 T HN 0.656 nan 8.240 nan 0.000 0.456 12 H N 1.139 120.211 119.070 0.003 0.000 2.489 12 H HA 0.086 4.642 4.556 0.000 0.000 0.293 12 H C 1.987 177.318 175.328 0.005 0.000 1.066 12 H CA 1.165 57.215 56.048 0.003 0.000 1.305 12 H CB -0.496 29.268 29.762 0.003 0.000 1.386 12 H HN 0.450 nan 8.280 nan 0.000 0.551 13 I N 0.607 120.773 120.570 -0.673 0.000 2.585 13 I HA -0.112 4.058 4.170 0.000 0.000 0.254 13 I C 2.467 178.472 176.117 -0.185 0.000 1.129 13 I CA 0.292 61.317 61.300 -0.459 0.000 1.455 13 I CB -0.041 37.678 38.000 -0.468 0.000 1.111 13 I HN 0.084 nan 8.210 nan 0.000 0.433 14 K N 1.209 121.525 120.400 -0.140 0.000 2.063 14 K HA -0.181 4.139 4.320 0.000 0.000 0.208 14 K C 2.217 178.790 176.600 -0.044 0.000 1.048 14 K CA 1.644 57.890 56.287 -0.069 0.000 0.928 14 K CB -0.212 32.260 32.500 -0.047 0.000 0.713 14 K HN 0.287 nan 8.250 nan 0.000 0.442 15 A N 1.350 124.147 122.820 -0.038 0.000 1.902 15 A HA -0.241 4.079 4.320 0.000 0.000 0.217 15 A C 2.032 179.611 177.584 -0.009 0.000 1.181 15 A CA 1.407 53.435 52.037 -0.014 0.000 0.623 15 A CB -0.432 18.571 19.000 0.004 0.000 0.818 15 A HN 0.329 nan 8.150 nan 0.000 0.443 16 Q N -0.481 119.308 119.800 -0.018 0.000 2.050 16 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 16 Q C 2.182 178.186 176.000 0.006 0.000 0.980 16 Q CA 1.711 57.513 55.803 -0.002 0.000 0.840 16 Q CB -0.402 28.330 28.738 -0.009 0.000 0.898 16 Q HN 0.513 nan 8.270 nan 0.000 0.424 17 V N 1.329 121.239 119.914 -0.005 0.000 2.255 17 V HA -0.294 3.826 4.120 0.000 0.000 0.247 17 V C 2.263 178.376 176.094 0.032 0.000 1.051 17 V CA 1.727 64.035 62.300 0.013 0.000 1.018 17 V CB -0.696 31.123 31.823 -0.006 0.000 0.641 17 V HN 0.338 nan 8.190 nan 0.000 0.445 18 L N 0.255 121.487 121.223 0.014 0.000 1.989 18 L HA -0.185 4.155 4.340 0.000 0.000 0.211 18 L C 2.782 179.669 176.870 0.028 0.000 1.071 18 L CA 1.759 56.609 54.840 0.017 0.000 0.749 18 L CB -0.953 41.105 42.059 -0.001 0.000 0.890 18 L HN 0.371 nan 8.230 nan 0.000 0.431 19 A N -0.289 122.542 122.820 0.017 0.000 2.032 19 A HA -0.238 4.082 4.320 0.000 0.000 0.221 19 A C 2.080 179.680 177.584 0.026 0.000 1.165 19 A CA 1.778 53.822 52.037 0.012 0.000 0.645 19 A CB -0.492 18.511 19.000 0.005 0.000 0.807 19 A HN 0.528 nan 8.150 nan 0.000 0.453 20 E N -0.715 119.520 120.200 0.058 0.000 2.427 20 E HA 0.084 4.434 4.350 0.000 0.000 0.196 20 E C 1.963 178.670 176.600 0.178 0.000 1.028 20 E CA 0.476 56.931 56.400 0.092 0.000 0.864 20 E CB -0.112 29.662 29.700 0.122 0.000 0.813 20 E HN 0.655 nan 8.360 nan 0.000 0.514 21 A N 0.960 123.908 122.820 0.213 0.000 2.072 21 A HA -0.053 4.267 4.320 0.000 0.000 0.216 21 A C 2.022 179.768 177.584 0.269 0.000 1.156 21 A CA 0.189 52.465 52.037 0.398 0.000 0.701 21 A CB -0.241 18.917 19.000 0.263 0.000 0.816 21 A HN 0.212 nan 8.150 nan 0.000 0.458 22 L N 1.285 122.557 121.223 0.082 0.000 1.991 22 L HA -0.153 4.187 4.340 0.000 0.000 0.221 22 L C -0.428 176.408 176.870 -0.057 0.000 1.079 22 L CA 3.131 57.976 54.840 0.007 0.000 0.778 22 L CB -1.179 40.857 42.059 -0.039 0.000 0.893 22 L HN 0.265 nan 8.230 nan 0.000 0.437 23 P HA -0.207 nan 4.420 nan 0.000 0.219 23 P C 1.169 178.230 177.300 -0.399 0.000 1.146 23 P CA 2.038 64.876 63.100 -0.435 0.000 0.808 23 P CB -0.336 30.918 31.700 -0.743 0.000 0.779 24 W N -0.322 121.047 121.300 0.115 0.000 2.526 24 W HA 0.170 4.830 4.660 -0.000 0.000 0.294 24 W C 2.615 179.254 176.519 0.201 0.000 1.181 24 W CA -0.390 57.029 57.345 0.125 0.000 1.373 24 W CB -1.075 28.467 29.460 0.137 0.000 1.112 24 W HN -0.237 nan 8.180 nan 0.000 0.545 25 L N 0.952 122.468 121.223 0.489 0.000 2.127 25 L HA -0.221 4.119 4.340 0.000 0.000 0.211 25 L C 2.503 179.506 176.870 0.223 0.000 1.089 25 L CA 1.393 56.462 54.840 0.382 0.000 0.757 25 L CB -0.634 41.550 42.059 0.208 0.000 0.899 25 L HN 0.007 nan 8.230 nan 0.000 0.434 26 K N -0.382 120.095 120.400 0.127 0.000 2.155 26 K HA -0.206 4.114 4.320 0.000 0.000 0.203 26 K C 2.183 178.840 176.600 0.095 0.000 1.052 26 K CA 1.068 57.392 56.287 0.061 0.000 0.948 26 K CB 0.057 32.549 32.500 -0.014 0.000 0.728 26 K HN 0.278 nan 8.250 nan 0.000 0.448 27 Q N 0.250 120.122 119.800 0.120 0.000 2.245 27 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 27 Q C 1.695 177.776 176.000 0.135 0.000 0.955 27 Q CA 0.790 56.668 55.803 0.125 0.000 0.870 27 Q CB 0.307 29.149 28.738 0.173 0.000 0.945 27 Q HN 0.346 nan 8.270 nan 0.000 0.461 28 L N -0.705 120.617 121.223 0.164 0.000 2.463 28 L HA 0.109 4.449 4.340 0.000 0.000 0.219 28 L C 0.688 177.605 176.870 0.079 0.000 1.088 28 L CA -0.258 54.652 54.840 0.116 0.000 0.849 28 L CB -0.062 42.072 42.059 0.124 0.000 1.012 28 L HN 0.190 nan 8.230 nan 0.000 0.468 29 H N 0.755 119.841 119.070 0.027 0.000 3.167 29 H HA 0.130 4.686 4.556 0.000 0.000 0.306 29 H C 1.280 176.571 175.328 -0.062 0.000 0.965 29 H CA 0.949 56.977 56.048 -0.033 0.000 1.408 29 H CB 0.463 30.214 29.762 -0.017 0.000 1.406 29 H HN 0.300 nan 8.280 nan 0.000 0.576 30 G N 3.761 112.188 108.800 -0.622 0.000 2.189 30 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 30 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 30 G C 0.135 174.970 174.900 -0.109 0.000 0.975 30 G CA 0.491 45.364 45.100 -0.379 0.000 0.644 30 G HN 0.600 nan 8.290 nan 0.000 0.537 31 K N 0.038 120.372 120.400 -0.109 0.000 2.095 31 K HA 0.668 4.988 4.320 0.000 0.000 0.252 31 K C 0.373 177.003 176.600 0.049 0.000 0.977 31 K CA -0.734 55.565 56.287 0.020 0.000 0.900 31 K CB 2.169 34.685 32.500 0.026 0.000 1.060 31 K HN 0.070 nan 8.250 nan 0.000 0.449 32 V N 1.523 121.496 119.914 0.098 0.000 2.567 32 V HA 0.288 4.408 4.120 0.000 0.000 0.289 32 V C -0.147 175.982 176.094 0.058 0.000 1.049 32 V CA -0.723 61.640 62.300 0.105 0.000 0.969 32 V CB 1.640 33.516 31.823 0.087 0.000 0.995 32 V HN 0.383 nan 8.190 nan 0.000 0.471 33 V N 4.921 124.867 119.914 0.052 0.000 2.488 33 V HA 0.308 4.428 4.120 0.000 0.000 0.293 33 V C -0.318 175.802 176.094 0.044 0.000 1.027 33 V CA -0.565 61.755 62.300 0.033 0.000 0.862 33 V CB 1.888 33.715 31.823 0.006 0.000 1.008 33 V HN 0.595 nan 8.190 nan 0.000 0.428 34 V N 5.873 125.815 119.914 0.047 0.000 2.461 34 V HA 0.402 4.522 4.120 0.000 0.000 0.275 34 V C 0.023 176.164 176.094 0.078 0.000 1.047 34 V CA -0.278 62.056 62.300 0.057 0.000 0.955 34 V CB 1.623 33.469 31.823 0.039 0.000 0.988 34 V HN 0.599 nan 8.190 nan 0.000 0.471 35 V N 5.420 125.405 119.914 0.119 0.000 2.409 35 V HA 0.420 4.540 4.120 0.000 0.000 0.291 35 V C 0.142 176.363 176.094 0.210 0.000 1.020 35 V CA -0.979 61.429 62.300 0.180 0.000 0.848 35 V CB 1.823 33.803 31.823 0.262 0.000 0.990 35 V HN 0.730 nan 8.190 nan 0.000 0.430 36 K N 4.404 124.904 120.400 0.166 0.000 2.263 36 K HA 0.239 4.559 4.320 0.000 0.000 0.282 36 K C -1.252 175.440 176.600 0.154 0.000 1.089 36 K CA -0.462 55.910 56.287 0.141 0.000 0.907 36 K CB 0.607 33.155 32.500 0.079 0.000 1.148 36 K HN 0.642 nan 8.250 nan 0.000 0.470 37 Y N 2.356 122.649 120.300 -0.012 0.000 2.316 37 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 37 Y C 0.288 176.123 175.900 -0.108 0.000 1.083 37 Y CA 0.432 58.411 58.100 -0.203 0.000 1.206 37 Y CB 1.071 39.362 38.460 -0.282 0.000 1.195 37 Y HN 0.781 nan 8.280 nan 0.000 0.497 38 G N 1.743 110.222 108.800 -0.535 0.000 2.340 38 G HA2 0.527 4.487 3.960 0.000 0.000 0.298 38 G HA3 0.527 4.487 3.960 0.000 0.000 0.298 38 G C -0.480 174.216 174.900 -0.340 0.000 1.498 38 G CA 0.091 44.944 45.100 -0.412 0.000 0.847 38 G HN 1.541 nan 8.290 nan 0.000 0.594 39 G N 0.469 109.123 108.800 -0.242 0.000 2.512 39 G HA2 -0.161 3.799 3.960 0.000 0.000 0.240 39 G HA3 -0.161 3.799 3.960 0.000 0.000 0.240 39 G C 0.931 175.724 174.900 -0.179 0.000 1.246 39 G CA 0.832 45.836 45.100 -0.160 0.000 0.919 39 G HN 1.451 nan 8.290 nan 0.000 0.577 40 N N 1.179 119.809 118.700 -0.117 0.000 2.258 40 N HA 0.198 4.938 4.740 0.000 0.000 0.187 40 N C 1.827 177.264 175.510 -0.122 0.000 1.012 40 N CA 1.887 54.882 53.050 -0.091 0.000 0.870 40 N CB -0.458 38.001 38.487 -0.047 0.000 0.977 40 N HN 1.192 nan 8.380 nan 0.000 0.434 44 D N 2.988 123.377 120.400 -0.017 0.000 2.450 44 D HA 0.008 4.648 4.640 0.000 0.000 0.247 44 D C 0.639 176.952 176.300 0.021 0.000 1.162 44 D CA 0.340 54.341 54.000 0.001 0.000 0.879 44 D CB 1.115 41.914 40.800 -0.001 0.000 1.163 44 D HN 0.319 nan 8.370 nan 0.000 0.472 45 D N 2.556 122.970 120.400 0.023 0.000 2.097 45 D HA -0.157 4.483 4.640 0.000 0.000 0.195 45 D C 1.199 177.523 176.300 0.039 0.000 0.989 45 D CA 1.181 55.202 54.000 0.035 0.000 0.827 45 D CB 0.388 41.204 40.800 0.026 0.000 0.966 45 D HN 0.427 nan 8.370 nan 0.000 0.456 46 T N 1.205 115.774 114.554 0.024 0.000 2.788 46 T HA -0.091 4.259 4.350 0.000 0.000 0.268 46 T C 2.134 176.836 174.700 0.002 0.000 1.044 46 T CA 0.613 62.721 62.100 0.013 0.000 1.139 46 T CB -0.123 68.747 68.868 0.003 0.000 0.867 46 T HN 0.171 nan 8.240 nan 0.000 0.454 47 L N 1.069 122.301 121.223 0.016 0.000 2.005 47 L HA -0.098 4.242 4.340 0.000 0.000 0.207 47 L C 2.982 179.919 176.870 0.112 0.000 1.072 47 L CA 1.511 56.369 54.840 0.030 0.000 0.744 47 L CB -0.546 41.530 42.059 0.029 0.000 0.895 47 L HN 0.332 nan 8.230 nan 0.000 0.433 48 R N 0.248 120.839 120.500 0.153 0.000 2.096 48 R HA -0.177 4.163 4.340 0.000 0.000 0.235 48 R C 2.242 178.674 176.300 0.220 0.000 1.127 48 R CA 1.217 57.475 56.100 0.264 0.000 0.968 48 R CB -0.573 29.880 30.300 0.255 0.000 0.861 48 R HN 0.236 nan 8.270 nan 0.000 0.440 49 R N 0.587 121.168 120.500 0.136 0.000 2.152 49 R HA -0.028 4.312 4.340 0.000 0.000 0.232 49 R C 2.340 178.711 176.300 0.118 0.000 1.117 49 R CA 1.463 57.637 56.100 0.123 0.000 0.981 49 R CB -0.199 30.152 30.300 0.085 0.000 0.870 49 R HN 0.424 nan 8.270 nan 0.000 0.451 50 A N -0.156 122.690 122.820 0.043 0.000 1.930 50 A HA -0.114 4.206 4.320 0.000 0.000 0.215 50 A C 1.827 179.441 177.584 0.050 0.000 1.176 50 A CA 0.568 52.546 52.037 -0.098 0.000 0.632 50 A CB -0.451 18.259 19.000 -0.483 0.000 0.819 50 A HN 0.366 nan 8.150 nan 0.000 0.445 51 F N 1.270 121.216 119.950 -0.007 0.000 2.102 51 F HA -0.072 4.455 4.527 0.000 0.000 0.298 51 F C 2.468 178.260 175.800 -0.014 0.000 1.105 51 F CA 1.209 59.216 58.000 0.012 0.000 1.239 51 F CB -0.406 38.618 39.000 0.039 0.000 0.991 51 F HN 0.237 nan 8.300 nan 0.000 0.474 52 A N 0.358 123.203 122.820 0.043 0.000 1.933 52 A HA -0.059 4.261 4.320 0.000 0.000 0.218 52 A C 2.397 179.912 177.584 -0.115 0.000 1.175 52 A CA 1.752 53.776 52.037 -0.020 0.000 0.628 52 A CB -1.552 17.541 19.000 0.156 0.000 0.814 52 A HN 0.505 nan 8.150 nan 0.000 0.444 53 A N -0.228 122.561 122.820 -0.052 0.000 1.930 53 A HA -0.009 4.311 4.320 0.000 0.000 0.217 53 A C 1.024 178.515 177.584 -0.155 0.000 1.175 53 A CA 1.212 53.117 52.037 -0.219 0.000 0.627 53 A CB -0.456 18.601 19.000 0.094 0.000 0.815 53 A HN 0.476 nan 8.150 nan 0.000 0.443 57 F N 1.946 121.778 119.950 -0.197 0.000 2.051 57 F HA -0.088 4.439 4.527 0.000 0.000 0.296 57 F C 1.928 177.651 175.800 -0.127 0.000 1.122 57 F CA 2.527 60.438 58.000 -0.149 0.000 1.201 57 F CB -0.187 38.741 39.000 -0.120 0.000 0.978 57 F HN 0.199 nan 8.300 nan 0.000 0.472 58 L N -0.028 121.315 121.223 0.201 0.000 2.042 58 L HA -0.259 4.081 4.340 0.000 0.000 0.210 58 L C 2.747 179.563 176.870 -0.089 0.000 1.076 58 L CA 1.414 56.323 54.840 0.114 0.000 0.749 58 L CB -0.843 41.274 42.059 0.097 0.000 0.893 58 L HN 0.141 nan 8.230 nan 0.000 0.432 59 R N 0.835 121.233 120.500 -0.170 0.000 2.081 59 R HA -0.131 4.209 4.340 0.000 0.000 0.235 59 R C 1.383 177.506 176.300 -0.294 0.000 1.131 59 R CA 1.442 57.375 56.100 -0.277 0.000 0.960 59 R CB -0.468 29.537 30.300 -0.493 0.000 0.856 59 R HN 0.437 nan 8.270 nan 0.000 0.436 60 N N -0.167 118.351 118.700 -0.304 0.000 2.421 60 N HA -0.025 4.715 4.740 0.000 0.000 0.201 60 N C 0.330 175.678 175.510 -0.269 0.000 1.198 60 N CA 0.243 53.137 53.050 -0.261 0.000 0.838 60 N CB 0.067 38.414 38.487 -0.233 0.000 1.011 60 N HN 0.216 nan 8.380 nan 0.000 0.463 61 C N -1.359 117.792 119.300 -0.248 0.000 3.491 61 C HA 0.331 4.791 4.460 0.000 0.000 0.298 61 C C 1.591 176.552 174.990 -0.049 0.000 1.424 61 C CA 0.140 59.047 59.018 -0.185 0.000 1.772 61 C CB -0.202 27.402 27.740 -0.226 0.000 2.447 61 C HN 0.568 nan 8.230 nan 0.000 0.670 62 G N 1.385 110.084 108.800 -0.168 0.000 2.157 62 G HA2 -0.162 3.798 3.960 0.000 0.000 0.239 62 G HA3 -0.162 3.798 3.960 0.000 0.000 0.239 62 G C -0.121 174.403 174.900 -0.626 0.000 0.982 62 G CA -0.012 44.866 45.100 -0.369 0.000 0.650 62 G HN 0.374 nan 8.290 nan 0.000 0.527 63 I N 1.207 121.541 120.570 -0.393 0.000 2.577 63 I HA 0.414 4.584 4.170 0.000 0.000 0.300 63 I C 0.079 175.957 176.117 -0.399 0.000 0.990 63 I CA -0.917 60.157 61.300 -0.376 0.000 1.283 63 I CB 0.905 38.852 38.000 -0.088 0.000 1.411 63 I HN 0.037 nan 8.210 nan 0.000 0.515 64 H N 4.504 123.536 119.070 -0.063 0.000 2.683 64 H HA 0.329 4.885 4.556 0.000 0.000 0.270 64 H C -2.338 172.973 175.328 -0.028 0.000 1.201 64 H CA -2.083 53.933 56.048 -0.053 0.000 1.277 64 H CB 0.475 30.209 29.762 -0.045 0.000 1.400 64 H HN 0.297 nan 8.280 nan 0.000 0.504 65 P HA 0.128 nan 4.420 nan 0.000 0.285 65 P C -0.236 177.100 177.300 0.059 0.000 1.259 65 P CA -0.515 62.608 63.100 0.039 0.000 0.794 65 P CB 2.059 33.752 31.700 -0.011 0.000 0.940 66 V N 4.379 124.334 119.914 0.068 0.000 2.380 66 V HA 0.149 4.269 4.120 0.000 0.000 0.286 66 V C 0.296 176.453 176.094 0.106 0.000 1.015 66 V CA -0.755 61.594 62.300 0.081 0.000 0.834 66 V CB 1.921 33.783 31.823 0.066 0.000 1.009 66 V HN 0.279 nan 8.190 nan 0.000 0.428 67 V N 5.740 125.737 119.914 0.137 0.000 2.498 67 V HA 0.458 4.578 4.120 0.000 0.000 0.279 67 V C -0.005 176.203 176.094 0.191 0.000 1.048 67 V CA -0.380 62.041 62.300 0.200 0.000 0.967 67 V CB 1.729 33.700 31.823 0.247 0.000 0.988 67 V HN 0.584 nan 8.190 nan 0.000 0.473 68 V N 5.362 125.386 119.914 0.183 0.000 2.407 68 V HA 0.480 4.600 4.120 0.000 0.000 0.291 68 V C -0.364 175.833 176.094 0.171 0.000 1.018 68 V CA -0.662 61.704 62.300 0.111 0.000 0.842 68 V CB 1.377 33.222 31.823 0.036 0.000 0.996 68 V HN 1.149 nan 8.190 nan 0.000 0.426 69 H N 2.434 121.604 119.070 0.167 0.000 2.754 69 H HA 0.974 5.530 4.556 0.000 0.000 0.352 69 H C -0.011 175.383 175.328 0.110 0.000 1.213 69 H CA -0.338 55.816 56.048 0.176 0.000 1.244 69 H CB 2.088 32.011 29.762 0.268 0.000 1.843 69 H HN 0.747 nan 8.280 nan 0.000 0.587 70 G N -1.815 107.155 108.800 0.283 0.000 2.949 70 G HA2 0.567 4.527 3.960 0.000 0.000 0.285 70 G HA3 0.567 4.527 3.960 0.000 0.000 0.285 70 G C -0.639 174.398 174.900 0.230 0.000 1.395 70 G CA -0.655 44.548 45.100 0.172 0.000 0.901 70 G HN 0.954 nan 8.290 nan 0.000 0.519 71 G N -2.387 106.491 108.800 0.130 0.000 3.359 71 G HA2 0.666 4.626 3.960 0.000 0.000 0.187 71 G HA3 0.666 4.626 3.960 0.000 0.000 0.187 71 G C 0.782 175.713 174.900 0.052 0.000 1.294 71 G CA 0.909 46.068 45.100 0.098 0.000 0.769 71 G HN 2.182 nan 8.290 nan 0.000 0.733 72 G N 0.080 108.910 108.800 0.050 0.000 4.240 72 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 72 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 72 G C -1.079 173.844 174.900 0.038 0.000 1.712 72 G CA 0.819 45.943 45.100 0.040 0.000 1.374 72 G HN 0.600 nan 8.290 nan 0.000 0.631 73 P HA 0.008 nan 4.420 nan 0.000 0.215 73 P C 1.817 179.132 177.300 0.024 0.000 1.153 73 P CA 2.073 65.185 63.100 0.021 0.000 0.853 73 P CB -0.163 31.540 31.700 0.005 0.000 0.788 74 Q N -0.958 118.857 119.800 0.025 0.000 2.084 74 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 74 Q C 2.018 178.041 176.000 0.039 0.000 0.978 74 Q CA 1.365 57.185 55.803 0.029 0.000 0.844 74 Q CB -1.170 27.588 28.738 0.033 0.000 0.898 74 Q HN 0.220 nan 8.270 nan 0.000 0.426 75 I N -0.141 120.457 120.570 0.047 0.000 2.226 75 I HA -0.246 3.924 4.170 0.000 0.000 0.245 75 I C 2.007 178.152 176.117 0.047 0.000 1.100 75 I CA 1.561 62.891 61.300 0.050 0.000 1.374 75 I CB -0.716 37.315 38.000 0.052 0.000 1.057 75 I HN 0.165 nan 8.210 nan 0.000 0.413 76 T N 0.801 115.385 114.554 0.049 0.000 2.821 76 T HA 0.024 4.374 4.350 0.000 0.000 0.267 76 T C 1.185 175.912 174.700 0.045 0.000 1.046 76 T CA 0.936 63.070 62.100 0.056 0.000 1.139 76 T CB -0.474 68.432 68.868 0.063 0.000 0.871 76 T HN 0.413 nan 8.240 nan 0.000 0.454 80 R N 1.179 121.702 120.500 0.038 0.000 2.075 80 R HA 0.032 4.372 4.340 0.000 0.000 0.226 80 R C 2.096 178.411 176.300 0.025 0.000 1.114 80 R CA 1.242 57.361 56.100 0.032 0.000 0.972 80 R CB 0.120 30.437 30.300 0.028 0.000 0.869 80 R HN 0.229 nan 8.270 nan 0.000 0.437 81 R N 0.162 120.676 120.500 0.023 0.000 2.120 81 R HA -0.083 4.257 4.340 0.000 0.000 0.234 81 R C 1.959 178.271 176.300 0.019 0.000 1.123 81 R CA 1.113 57.224 56.100 0.019 0.000 0.975 81 R CB -0.156 30.155 30.300 0.018 0.000 0.866 81 R HN 0.275 nan 8.270 nan 0.000 0.446 82 L N -0.520 120.716 121.223 0.023 0.000 2.592 82 L HA 0.202 4.542 4.340 0.000 0.000 0.227 82 L C 1.161 178.045 176.870 0.023 0.000 1.127 82 L CA 0.281 55.135 54.840 0.022 0.000 0.884 82 L CB 0.157 42.231 42.059 0.024 0.000 1.065 82 L HN 0.418 nan 8.230 nan 0.000 0.457 83 G N 0.866 109.680 108.800 0.025 0.000 2.166 83 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 83 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 83 G C 0.364 175.283 174.900 0.032 0.000 0.986 83 G CA -0.190 44.926 45.100 0.026 0.000 0.683 83 G HN 0.214 nan 8.290 nan 0.000 0.527 84 I N 2.384 122.976 120.570 0.036 0.000 2.455 84 I HA 0.113 4.283 4.170 0.000 0.000 0.303 84 I C 1.132 177.283 176.117 0.058 0.000 1.180 84 I CA -0.183 61.141 61.300 0.041 0.000 1.469 84 I CB -1.000 37.022 38.000 0.036 0.000 1.480 84 I HN 0.553 nan 8.210 nan 0.000 0.669 85 E N 4.231 124.468 120.200 0.061 0.000 2.289 85 E HA 0.418 4.768 4.350 0.000 0.000 0.278 85 E C 0.496 177.170 176.600 0.123 0.000 1.032 85 E CA -0.689 55.764 56.400 0.090 0.000 0.854 85 E CB 1.198 30.938 29.700 0.066 0.000 1.046 85 E HN 0.507 nan 8.360 nan 0.000 0.409 86 G N 2.427 111.359 108.800 0.220 0.000 2.664 86 G HA2 0.030 3.990 3.960 0.000 0.000 0.242 86 G HA3 0.030 3.990 3.960 0.000 0.000 0.242 86 G C -0.699 174.363 174.900 0.271 0.000 1.225 86 G CA -0.419 44.842 45.100 0.268 0.000 0.849 86 G HN 0.644 nan 8.290 nan 0.000 0.581 87 D N -0.072 120.417 120.400 0.148 0.000 2.634 87 D HA 0.281 4.921 4.640 0.000 0.000 0.318 87 D C -0.378 175.992 176.300 0.116 0.000 1.226 87 D CA -0.282 53.798 54.000 0.134 0.000 0.899 87 D CB 0.232 41.064 40.800 0.054 0.000 1.025 87 D HN 0.127 nan 8.370 nan 0.000 0.501 88 F N 1.456 121.430 119.950 0.040 0.000 2.563 88 F HA 0.207 4.734 4.527 0.000 0.000 0.363 88 F C 1.406 177.232 175.800 0.043 0.000 1.123 88 F CA 0.133 58.164 58.000 0.052 0.000 1.307 88 F CB 0.744 39.745 39.000 0.001 0.000 1.115 88 F HN -0.121 nan 8.300 nan 0.000 0.592 89 K N 2.376 122.894 120.400 0.198 0.000 3.350 89 K HA 0.353 4.673 4.320 0.000 0.000 0.167 89 K C 0.131 176.785 176.600 0.091 0.000 1.058 89 K CA 0.080 56.453 56.287 0.144 0.000 0.783 89 K CB 0.966 33.558 32.500 0.154 0.000 0.872 89 K HN 0.824 nan 8.250 nan 0.000 0.561 90 G N -0.647 108.028 108.800 -0.209 0.000 2.223 90 G HA2 0.073 4.033 3.960 0.000 0.000 0.200 90 G HA3 0.073 4.033 3.960 0.000 0.000 0.200 90 G C 0.563 174.735 174.900 -1.214 0.000 1.061 90 G CA 0.174 44.884 45.100 -0.650 0.000 0.790 90 G HN 0.577 nan 8.290 nan 0.000 0.498 91 G N -1.088 107.381 108.800 -0.553 0.000 2.179 91 G HA2 0.070 4.030 3.960 0.000 0.000 0.260 91 G HA3 0.070 4.030 3.960 0.000 0.000 0.260 91 G C 0.210 175.060 174.900 -0.084 0.000 0.977 91 G CA 0.801 45.716 45.100 -0.309 0.000 0.641 91 G HN 1.981 nan 8.290 nan 0.000 0.533 92 F N -1.528 118.544 119.950 0.203 0.000 2.613 92 F HA 0.842 5.369 4.527 0.000 0.000 0.314 92 F C -0.092 175.340 175.800 -0.614 0.000 1.075 92 F CA -2.947 55.013 58.000 -0.067 0.000 0.945 92 F CB 0.912 39.866 39.000 -0.075 0.000 1.310 92 F HN 0.098 nan 8.300 nan 0.000 0.467 93 R N 1.047 121.136 120.500 -0.685 0.000 2.349 93 R HA 0.672 5.012 4.340 0.000 0.000 0.299 93 R C -1.254 174.846 176.300 -0.334 0.000 1.027 93 R CA -0.684 54.883 56.100 -0.888 0.000 0.958 93 R CB 1.438 31.227 30.300 -0.851 0.000 1.047 93 R HN 0.691 nan 8.270 nan 0.000 0.468 94 V N 3.397 123.168 119.914 -0.239 0.000 2.530 94 V HA 0.053 4.173 4.120 0.000 0.000 0.282 94 V C 0.356 176.366 176.094 -0.141 0.000 1.048 94 V CA 0.011 62.219 62.300 -0.153 0.000 0.997 94 V CB 1.570 33.339 31.823 -0.088 0.000 0.987 94 V HN 0.803 nan 8.190 nan 0.000 0.477 95 T N 4.008 118.482 114.554 -0.133 0.000 3.474 95 T HA 0.127 4.477 4.350 0.000 0.000 0.270 95 T C 0.711 175.370 174.700 -0.068 0.000 1.079 95 T CA -0.112 61.930 62.100 -0.097 0.000 1.110 95 T CB -0.541 68.269 68.868 -0.097 0.000 1.087 95 T HN 1.004 nan 8.240 nan 0.000 0.784 96 T N 1.595 116.118 114.554 -0.051 0.000 2.903 96 T HA 0.105 4.455 4.350 0.000 0.000 0.314 96 T C -1.492 173.199 174.700 -0.016 0.000 1.078 96 T CA -1.442 60.640 62.100 -0.030 0.000 1.114 96 T CB 0.665 69.523 68.868 -0.018 0.000 0.987 96 T HN 0.046 nan 8.240 nan 0.000 0.548 97 P HA -0.150 nan 4.420 nan 0.000 0.217 97 P C 1.395 178.700 177.300 0.008 0.000 1.148 97 P CA 1.263 64.367 63.100 0.005 0.000 0.834 97 P CB 0.095 31.799 31.700 0.007 0.000 0.783 98 E N -0.454 119.750 120.200 0.006 0.000 2.076 98 E HA -0.108 4.242 4.350 0.000 0.000 0.190 98 E C 1.801 178.408 176.600 0.012 0.000 0.979 98 E CA 0.919 57.325 56.400 0.011 0.000 0.807 98 E CB -0.267 29.440 29.700 0.012 0.000 0.761 98 E HN -0.038 nan 8.360 nan 0.000 0.454 99 V N 1.850 121.768 119.914 0.006 0.000 2.392 99 V HA -0.277 3.843 4.120 0.000 0.000 0.249 99 V C 2.560 178.661 176.094 0.012 0.000 1.059 99 V CA 1.624 63.928 62.300 0.006 0.000 1.051 99 V CB -0.633 31.183 31.823 -0.012 0.000 0.658 99 V HN 0.329 nan 8.190 nan 0.000 0.455 100 L N 0.567 121.796 121.223 0.010 0.000 2.012 100 L HA -0.229 4.111 4.340 0.000 0.000 0.210 100 L C 1.996 178.882 176.870 0.027 0.000 1.073 100 L CA 2.346 57.197 54.840 0.019 0.000 0.748 100 L CB -0.768 41.305 42.059 0.024 0.000 0.891 100 L HN 0.300 nan 8.230 nan 0.000 0.431 101 D N -1.121 119.294 120.400 0.026 0.000 2.123 101 D HA -0.197 4.443 4.640 0.000 0.000 0.196 101 D C 2.184 178.509 176.300 0.040 0.000 0.992 101 D CA 1.720 55.739 54.000 0.031 0.000 0.833 101 D CB -0.046 40.770 40.800 0.026 0.000 0.954 101 D HN 0.279 nan 8.370 nan 0.000 0.455 102 V N 0.529 120.465 119.914 0.037 0.000 2.379 102 V HA -0.163 3.957 4.120 0.000 0.000 0.245 102 V C 2.358 178.484 176.094 0.053 0.000 1.044 102 V CA 1.551 63.876 62.300 0.043 0.000 1.036 102 V CB -0.828 31.016 31.823 0.036 0.000 0.664 102 V HN 0.215 nan 8.190 nan 0.000 0.453 103 A N 0.511 123.361 122.820 0.049 0.000 1.851 103 A HA -0.197 4.123 4.320 0.000 0.000 0.216 103 A C 1.823 179.457 177.584 0.083 0.000 1.195 103 A CA 1.512 53.585 52.037 0.059 0.000 0.622 103 A CB -0.464 18.562 19.000 0.043 0.000 0.831 103 A HN 0.537 nan 8.150 nan 0.000 0.444 107 L N -0.100 121.239 121.223 0.192 0.000 1.989 107 L HA -0.174 4.166 4.340 0.000 0.000 0.211 107 L C 2.224 179.339 176.870 0.409 0.000 1.071 107 L CA 2.841 57.870 54.840 0.316 0.000 0.749 107 L CB -0.438 41.791 42.059 0.284 0.000 0.890 107 L HN 0.473 nan 8.230 nan 0.000 0.431 108 F N -0.065 119.979 119.950 0.157 0.000 2.179 108 F HA -0.011 4.516 4.527 -0.000 0.000 0.292 108 F C 2.206 178.061 175.800 0.091 0.000 1.089 108 F CA 0.923 59.005 58.000 0.137 0.000 1.295 108 F CB -0.058 38.996 39.000 0.090 0.000 1.041 108 F HN -0.002 nan 8.300 nan 0.000 0.487 109 G N -1.004 107.845 108.800 0.082 0.000 2.920 109 G HA2 -0.038 3.922 3.960 0.000 0.000 0.208 109 G HA3 -0.038 3.922 3.960 0.000 0.000 0.208 109 G C 0.970 175.848 174.900 -0.037 0.000 1.159 109 G CA 0.543 45.611 45.100 -0.053 0.000 0.784 109 G HN 0.447 nan 8.290 nan 0.000 0.535 110 Q N -1.427 118.374 119.800 0.002 0.000 2.258 110 Q HA 0.095 4.435 4.340 0.000 0.000 0.173 110 Q C 2.285 178.272 176.000 -0.022 0.000 0.618 110 Q CA 0.160 55.960 55.803 -0.006 0.000 0.841 110 Q CB 0.002 28.750 28.738 0.017 0.000 1.177 110 Q HN 0.050 nan 8.270 nan 0.000 0.441 111 V N 1.186 121.093 119.914 -0.011 0.000 2.252 111 V HA -0.229 3.891 4.120 0.000 0.000 0.249 111 V C 2.255 178.212 176.094 -0.228 0.000 1.056 111 V CA 2.328 64.570 62.300 -0.096 0.000 1.022 111 V CB -1.235 30.538 31.823 -0.083 0.000 0.641 111 V HN 0.644 nan 8.190 nan 0.000 0.445 112 G N -0.237 108.430 108.800 -0.222 0.000 2.418 112 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 112 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 112 G C 1.693 176.553 174.900 -0.067 0.000 1.158 112 G CA 0.499 45.517 45.100 -0.137 0.000 0.771 112 G HN 0.313 nan 8.290 nan 0.000 0.545 113 R N 0.729 121.179 120.500 -0.084 0.000 2.096 113 R HA -0.071 4.269 4.340 0.000 0.000 0.240 113 R C 2.440 178.714 176.300 -0.043 0.000 1.139 113 R CA 1.272 57.323 56.100 -0.081 0.000 0.952 113 R CB -0.765 29.482 30.300 -0.089 0.000 0.854 113 R HN 0.423 nan 8.270 nan 0.000 0.436 114 E N 0.993 121.171 120.200 -0.036 0.000 2.065 114 E HA -0.215 4.135 4.350 0.000 0.000 0.201 114 E C 2.226 178.832 176.600 0.009 0.000 1.016 114 E CA 0.958 57.353 56.400 -0.007 0.000 0.818 114 E CB -0.548 29.154 29.700 0.004 0.000 0.749 114 E HN 0.304 nan 8.360 nan 0.000 0.453 115 L N 0.792 122.013 121.223 -0.002 0.000 1.989 115 L HA -0.199 4.141 4.340 0.000 0.000 0.211 115 L C 2.597 179.485 176.870 0.030 0.000 1.071 115 L CA 1.048 55.891 54.840 0.005 0.000 0.749 115 L CB -0.262 41.779 42.059 -0.029 0.000 0.890 115 L HN 0.004 nan 8.230 nan 0.000 0.431 116 V N 0.229 120.159 119.914 0.027 0.000 2.252 116 V HA -0.354 3.766 4.120 0.000 0.000 0.249 116 V C 2.212 178.325 176.094 0.031 0.000 1.056 116 V CA 2.215 64.538 62.300 0.039 0.000 1.022 116 V CB -0.869 30.966 31.823 0.019 0.000 0.641 116 V HN 0.540 nan 8.190 nan 0.000 0.445 117 N N -0.076 118.631 118.700 0.010 0.000 2.223 117 N HA -0.103 4.637 4.740 0.000 0.000 0.185 117 N C 1.832 177.352 175.510 0.017 0.000 1.016 117 N CA 1.293 54.344 53.050 0.002 0.000 0.863 117 N CB -0.262 38.220 38.487 -0.010 0.000 0.983 117 N HN 0.415 nan 8.380 nan 0.000 0.429 118 L N 0.792 122.040 121.223 0.041 0.000 2.056 118 L HA -0.102 4.238 4.340 0.000 0.000 0.207 118 L C 2.143 179.092 176.870 0.131 0.000 1.078 118 L CA 0.708 55.591 54.840 0.071 0.000 0.749 118 L CB -0.230 41.883 42.059 0.089 0.000 0.901 118 L HN 0.092 nan 8.230 nan 0.000 0.433 119 I N -0.089 120.562 120.570 0.134 0.000 2.163 119 I HA -0.243 3.927 4.170 0.000 0.000 0.240 119 I C 1.680 177.929 176.117 0.220 0.000 1.081 119 I CA 1.316 62.739 61.300 0.205 0.000 1.353 119 I CB -1.343 36.744 38.000 0.145 0.000 1.054 119 I HN 0.332 nan 8.210 nan 0.000 0.407 120 N N 1.626 120.376 118.700 0.083 0.000 2.626 120 N HA -0.034 4.706 4.740 0.000 0.000 0.193 120 N C 1.494 176.956 175.510 -0.079 0.000 1.213 120 N CA 0.719 53.750 53.050 -0.031 0.000 0.914 120 N CB -0.120 38.340 38.487 -0.045 0.000 0.994 120 N HN 0.352 nan 8.380 nan 0.000 0.447 121 A N -0.409 122.374 122.820 -0.062 0.000 2.208 121 A HA -0.027 4.293 4.320 0.000 0.000 0.209 121 A C 1.288 178.658 177.584 -0.356 0.000 1.161 121 A CA 0.599 52.512 52.037 -0.207 0.000 0.782 121 A CB -0.157 18.695 19.000 -0.246 0.000 0.816 121 A HN 0.348 nan 8.150 nan 0.000 0.477 122 H N -1.334 117.707 119.070 -0.047 0.000 2.885 122 H HA 0.352 4.908 4.556 0.000 0.000 0.260 122 H C 0.942 176.134 175.328 -0.226 0.000 0.985 122 H CA 0.841 56.880 56.048 -0.015 0.000 1.210 122 H CB 0.993 30.850 29.762 0.159 0.000 1.466 122 H HN 0.531 nan 8.280 nan 0.000 0.493 123 G N 0.980 109.503 108.800 -0.461 0.000 2.336 123 G HA2 0.024 3.984 3.960 0.000 0.000 0.300 123 G HA3 0.024 3.984 3.960 0.000 0.000 0.300 123 G C -3.004 171.325 174.900 -0.951 0.000 1.375 123 G CA -1.110 43.444 45.100 -0.910 0.000 0.885 123 G HN -0.262 nan 8.290 nan 0.000 0.599 124 P HA 0.250 nan 4.420 nan 0.000 0.235 124 P C -0.225 177.036 177.300 -0.065 0.000 1.765 124 P CA 0.282 63.235 63.100 -0.244 0.000 1.034 124 P CB -0.725 30.913 31.700 -0.105 0.000 1.984 125 Y N 0.649 120.971 120.300 0.037 0.000 2.331 125 Y HA 0.315 4.865 4.550 0.000 0.000 0.282 125 Y C 1.638 177.562 175.900 0.039 0.000 1.140 125 Y CA -0.790 57.332 58.100 0.037 0.000 1.198 125 Y CB -0.579 37.904 38.460 0.037 0.000 1.159 125 Y HN -0.029 nan 8.280 nan 0.000 0.512 126 A N 1.533 124.485 122.820 0.219 0.000 2.540 126 A HA 0.383 4.703 4.320 0.000 0.000 0.239 126 A C -0.591 177.056 177.584 0.105 0.000 1.061 126 A CA 0.236 52.358 52.037 0.142 0.000 0.758 126 A CB -0.145 18.926 19.000 0.118 0.000 0.991 126 A HN 0.136 nan 8.150 nan 0.000 0.502 127 V N 2.473 122.453 119.914 0.111 0.000 2.612 127 V HA 0.543 4.663 4.120 0.000 0.000 0.301 127 V C 0.655 176.834 176.094 0.141 0.000 1.059 127 V CA -0.139 62.223 62.300 0.103 0.000 0.886 127 V CB 1.824 33.705 31.823 0.097 0.000 1.007 127 V HN 1.277 nan 8.190 nan 0.000 0.426 128 G N 5.685 114.573 108.800 0.146 0.000 2.372 128 G HA2 0.699 4.659 3.960 0.000 0.000 0.283 128 G HA3 0.699 4.659 3.960 0.000 0.000 0.283 128 G C -0.587 174.566 174.900 0.421 0.000 1.177 128 G CA -0.181 45.075 45.100 0.260 0.000 0.842 128 G HN 0.760 nan 8.290 nan 0.000 0.503 129 I N -0.482 120.356 120.570 0.447 0.000 3.004 129 I HA 0.812 4.982 4.170 0.000 0.000 0.305 129 I C -0.376 175.760 176.117 0.032 0.000 1.312 129 I CA -0.948 60.503 61.300 0.251 0.000 0.992 129 I CB 1.492 39.572 38.000 0.133 0.000 1.282 129 I HN 0.652 nan 8.210 nan 0.000 0.449 130 T N -1.111 113.271 114.554 -0.285 0.000 2.858 130 T HA 0.593 4.943 4.350 0.000 0.000 0.285 130 T C 0.911 175.258 174.700 -0.587 0.000 1.052 130 T CA -0.067 61.804 62.100 -0.381 0.000 1.009 130 T CB 1.319 69.813 68.868 -0.623 0.000 1.241 130 T HN 1.030 nan 8.240 nan 0.000 0.542 131 G N -0.465 107.727 108.800 -1.013 0.000 2.509 131 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 131 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 131 G C 1.005 175.473 174.900 -0.719 0.000 1.124 131 G CA 0.534 44.664 45.100 -1.617 0.000 0.776 131 G HN 0.860 nan 8.290 nan 0.000 0.547 132 E N 0.544 120.445 120.200 -0.498 0.000 2.072 132 E HA -0.037 4.313 4.350 0.000 0.000 0.190 132 E C 0.063 176.513 176.600 -0.250 0.000 0.982 132 E CA 0.481 56.688 56.400 -0.322 0.000 0.803 132 E CB -0.028 29.502 29.700 -0.284 0.000 0.755 132 E HN 0.414 nan 8.360 nan 0.000 0.453 133 D N 0.260 120.510 120.400 -0.250 0.000 2.412 133 D HA 0.199 4.839 4.640 0.000 0.000 0.257 133 D C 0.189 176.416 176.300 -0.122 0.000 1.217 133 D CA 0.804 54.719 54.000 -0.142 0.000 0.897 133 D CB 0.680 41.427 40.800 -0.087 0.000 1.132 133 D HN 0.252 nan 8.370 nan 0.000 0.493 134 A N 3.867 126.638 122.820 -0.083 0.000 2.799 134 A HA -0.406 3.914 4.320 0.000 0.000 0.274 134 A C 0.948 178.482 177.584 -0.083 0.000 1.393 134 A CA 1.338 53.337 52.037 -0.063 0.000 0.909 134 A CB -2.151 16.828 19.000 -0.036 0.000 1.012 134 A HN 0.783 nan 8.150 nan 0.000 0.653 135 Q N -2.971 116.749 119.800 -0.133 0.000 2.451 135 Q HA -0.261 4.079 4.340 0.000 0.000 0.305 135 Q C 0.866 176.784 176.000 -0.137 0.000 1.345 135 Q CA 0.796 56.507 55.803 -0.153 0.000 0.854 135 Q CB -1.826 26.854 28.738 -0.096 0.000 1.162 135 Q HN 0.839 nan 8.270 nan 0.000 0.440 136 L N -0.582 120.531 121.223 -0.184 0.000 2.129 136 L HA -0.106 4.234 4.340 0.000 0.000 0.212 136 L C 0.826 177.752 176.870 0.093 0.000 1.087 136 L CA 1.556 56.365 54.840 -0.053 0.000 0.757 136 L CB -0.140 41.907 42.059 -0.020 0.000 0.896 136 L HN 0.467 nan 8.230 nan 0.000 0.434 137 F N -3.043 116.882 119.950 -0.040 0.000 2.639 137 F HA 0.438 4.965 4.527 0.000 0.000 0.320 137 F C -0.220 175.550 175.800 -0.050 0.000 1.128 137 F CA -1.436 56.541 58.000 -0.038 0.000 1.037 137 F CB 0.146 39.127 39.000 -0.031 0.000 1.288 137 F HN -0.227 nan 8.300 nan 0.000 0.463 138 T N 0.289 114.915 114.554 0.120 0.000 2.881 138 T HA 0.926 5.276 4.350 0.000 0.000 0.278 138 T C -0.236 174.523 174.700 0.098 0.000 0.982 138 T CA -0.172 61.947 62.100 0.032 0.000 0.989 138 T CB 1.687 70.553 68.868 -0.004 0.000 1.058 138 T HN 1.489 nan 8.240 nan 0.000 0.529 139 A N 0.415 123.250 122.820 0.024 0.000 2.469 139 A HA 0.779 5.099 4.320 0.000 0.000 0.299 139 A C -0.434 177.182 177.584 0.053 0.000 1.098 139 A CA -0.830 51.245 52.037 0.062 0.000 0.737 139 A CB 1.672 20.722 19.000 0.083 0.000 1.312 139 A HN 1.664 nan 8.150 nan 0.000 0.414 140 V N -0.705 119.272 119.914 0.106 0.000 2.487 140 V HA 0.763 4.883 4.120 0.000 0.000 0.298 140 V C -0.027 176.159 176.094 0.154 0.000 1.028 140 V CA -1.056 61.310 62.300 0.110 0.000 0.860 140 V CB 1.086 32.942 31.823 0.055 0.000 0.991 140 V HN 0.998 nan 8.190 nan 0.000 0.427 141 R N 3.430 124.049 120.500 0.198 0.000 2.523 141 R HA 0.152 4.492 4.340 0.000 0.000 0.281 141 R C -0.020 176.252 176.300 -0.046 0.000 0.969 141 R CA 0.795 56.898 56.100 0.005 0.000 1.093 141 R CB 0.042 30.334 30.300 -0.014 0.000 0.917 141 R HN 0.966 nan 8.270 nan 0.000 0.408 142 R N 1.753 122.187 120.500 -0.111 0.000 2.832 142 R HA 0.558 4.898 4.340 0.000 0.000 0.271 142 R C -1.113 175.106 176.300 -0.136 0.000 0.996 142 R CA -0.638 55.405 56.100 -0.096 0.000 0.977 142 R CB 1.625 31.873 30.300 -0.085 0.000 1.168 142 R HN 0.689 nan 8.270 nan 0.000 0.482 143 S N 1.503 117.132 115.700 -0.118 0.000 2.653 143 S HA 0.199 4.669 4.470 0.000 0.000 0.268 143 S C -1.166 173.364 174.600 -0.117 0.000 1.153 143 S CA -0.706 57.410 58.200 -0.139 0.000 1.036 143 S CB 1.705 64.843 63.200 -0.103 0.000 1.103 143 S HN 0.352 nan 8.310 nan 0.000 0.466 144 V N 3.466 123.276 119.914 -0.173 0.000 2.555 144 V HA 0.276 4.396 4.120 0.000 0.000 0.286 144 V C 1.091 177.175 176.094 -0.017 0.000 1.044 144 V CA -0.557 61.680 62.300 -0.106 0.000 1.026 144 V CB 0.901 32.622 31.823 -0.170 0.000 0.981 144 V HN 0.944 nan 8.190 nan 0.000 0.480 145 T N 2.295 116.866 114.554 0.028 0.000 2.784 145 T HA 0.175 4.525 4.350 0.000 0.000 0.291 145 T C 0.760 175.530 174.700 0.116 0.000 0.942 145 T CA 0.090 62.224 62.100 0.056 0.000 1.161 145 T CB 1.182 70.072 68.868 0.037 0.000 0.885 145 T HN 0.430 nan 8.240 nan 0.000 0.534 146 V N 2.362 122.360 119.914 0.139 0.000 2.374 146 V HA 0.074 4.194 4.120 0.000 0.000 0.241 146 V C 1.168 177.305 176.094 0.072 0.000 1.034 146 V CA 1.593 63.989 62.300 0.160 0.000 1.037 146 V CB 0.034 31.982 31.823 0.209 0.000 0.682 146 V HN 0.999 nan 8.190 nan 0.000 0.463 147 D N -1.851 118.580 120.400 0.052 0.000 2.212 147 D HA 0.209 4.849 4.640 0.000 0.000 0.311 147 D C 1.360 177.675 176.300 0.025 0.000 1.091 147 D CA 1.044 55.061 54.000 0.029 0.000 0.910 147 D CB 0.795 41.608 40.800 0.020 0.000 1.707 147 D HN 0.478 nan 8.370 nan 0.000 0.522 148 G N 0.602 109.419 108.800 0.028 0.000 2.534 148 G HA2 0.335 4.295 3.960 0.000 0.000 0.224 148 G HA3 0.335 4.295 3.960 0.000 0.000 0.224 148 G C 0.884 175.797 174.900 0.021 0.000 1.822 148 G CA 0.989 46.101 45.100 0.021 0.000 0.805 148 G HN 0.154 nan 8.290 nan 0.000 0.649 149 V N -1.607 118.319 119.914 0.020 0.000 3.079 149 V HA 0.542 4.662 4.120 0.000 0.000 0.231 149 V C -0.178 175.921 176.094 0.008 0.000 1.692 149 V CA 1.048 63.357 62.300 0.014 0.000 1.037 149 V CB -0.073 31.755 31.823 0.008 0.000 1.015 149 V HN 0.783 nan 8.190 nan 0.000 0.431 150 A N 1.140 123.965 122.820 0.007 0.000 2.252 150 A HA 0.772 5.092 4.320 0.000 0.000 0.309 150 A C 0.030 177.618 177.584 0.005 0.000 1.285 150 A CA 0.503 52.540 52.037 -0.000 0.000 0.900 150 A CB 0.336 19.336 19.000 -0.001 0.000 1.157 150 A HN 0.971 nan 8.150 nan 0.000 0.536 151 T N 1.877 116.427 114.554 -0.005 0.000 4.096 151 T HA 0.238 4.588 4.350 0.000 0.000 0.336 151 T C -1.592 173.081 174.700 -0.044 0.000 0.820 151 T CA -0.617 61.484 62.100 0.002 0.000 0.986 151 T CB 0.365 69.264 68.868 0.052 0.000 1.077 151 T HN 0.622 nan 8.240 nan 0.000 0.466 152 D N 3.466 123.837 120.400 -0.049 0.000 2.390 152 D HA 0.263 4.903 4.640 0.000 0.000 0.249 152 D C 0.799 177.030 176.300 -0.114 0.000 1.144 152 D CA -0.344 53.604 54.000 -0.087 0.000 0.880 152 D CB 0.618 41.377 40.800 -0.068 0.000 1.182 152 D HN 0.672 nan 8.370 nan 0.000 0.451 153 I N 2.854 123.310 120.570 -0.189 0.000 3.654 153 I HA 0.361 4.531 4.170 0.000 0.000 0.337 153 I C 1.182 177.173 176.117 -0.210 0.000 1.568 153 I CA -0.340 60.815 61.300 -0.243 0.000 1.115 153 I CB -0.155 37.556 38.000 -0.480 0.000 1.300 153 I HN 0.604 nan 8.210 nan 0.000 0.471 154 G N 1.544 110.244 108.800 -0.166 0.000 2.568 154 G HA2 -0.224 3.736 3.960 0.000 0.000 0.222 154 G HA3 -0.224 3.736 3.960 0.000 0.000 0.222 154 G C -0.212 174.559 174.900 -0.215 0.000 1.321 154 G CA -0.806 44.202 45.100 -0.154 0.000 0.893 154 G HN 0.149 nan 8.290 nan 0.000 0.569 155 L N 0.912 122.024 121.223 -0.185 0.000 2.672 155 L HA 0.395 4.735 4.340 0.000 0.000 0.238 155 L C 0.276 176.988 176.870 -0.264 0.000 1.392 155 L CA -0.282 54.407 54.840 -0.252 0.000 1.238 155 L CB -0.447 41.602 42.059 -0.018 0.000 1.548 155 L HN 0.363 nan 8.230 nan 0.000 0.423 156 V N -0.236 119.473 119.914 -0.342 0.000 2.715 156 V HA 0.912 5.032 4.120 0.000 0.000 0.310 156 V C 0.497 176.457 176.094 -0.224 0.000 1.054 156 V CA -0.521 61.654 62.300 -0.208 0.000 0.928 156 V CB 1.829 33.539 31.823 -0.189 0.000 1.007 156 V HN 0.509 nan 8.190 nan 0.000 0.437 157 G N 1.871 110.638 108.800 -0.055 0.000 2.606 157 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 157 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 157 G C -2.148 172.775 174.900 0.038 0.000 1.360 157 G CA -0.549 44.564 45.100 0.022 0.000 0.783 157 G HN 0.511 nan 8.290 nan 0.000 0.484 158 D N -0.586 119.842 120.400 0.047 0.000 2.350 158 D HA 0.449 5.089 4.640 0.000 0.000 0.238 158 D C -0.039 176.288 176.300 0.045 0.000 0.989 158 D CA -0.387 53.629 54.000 0.026 0.000 0.921 158 D CB 2.538 43.341 40.800 0.005 0.000 1.297 158 D HN 0.171 nan 8.370 nan 0.000 0.490 159 V N 2.067 121.990 119.914 0.014 0.000 2.450 159 V HA -0.057 4.063 4.120 0.000 0.000 0.281 159 V C 1.073 177.182 176.094 0.025 0.000 1.019 159 V CA 0.440 62.751 62.300 0.019 0.000 1.062 159 V CB 0.850 32.613 31.823 -0.101 0.000 0.979 159 V HN 0.550 nan 8.190 nan 0.000 0.477 160 D N 3.840 124.274 120.400 0.057 0.000 2.278 160 D HA 0.036 4.676 4.640 0.000 0.000 0.228 160 D C 0.790 177.112 176.300 0.037 0.000 1.020 160 D CA 1.068 55.092 54.000 0.039 0.000 0.922 160 D CB 0.416 41.239 40.800 0.038 0.000 1.051 160 D HN 0.698 nan 8.370 nan 0.000 0.452 161 Q N -0.446 119.389 119.800 0.057 0.000 2.297 161 Q HA 0.654 4.994 4.340 0.000 0.000 0.268 161 Q C -1.248 174.812 176.000 0.100 0.000 1.045 161 Q CA -1.042 54.794 55.803 0.055 0.000 0.861 161 Q CB 3.276 32.038 28.738 0.039 0.000 1.344 161 Q HN -0.007 nan 8.270 nan 0.000 0.452 162 V N 0.832 120.793 119.914 0.079 0.000 2.841 162 V HA 0.246 4.366 4.120 0.000 0.000 0.310 162 V C -0.789 175.353 176.094 0.080 0.000 1.090 162 V CA -0.865 61.504 62.300 0.115 0.000 0.930 162 V CB 1.945 33.802 31.823 0.056 0.000 1.014 162 V HN 0.819 nan 8.190 nan 0.000 0.425 163 N N 1.899 120.656 118.700 0.095 0.000 3.188 163 N HA 0.042 4.782 4.740 0.000 0.000 0.279 163 N C 1.518 177.059 175.510 0.051 0.000 1.213 163 N CA 0.431 53.515 53.050 0.056 0.000 1.138 163 N CB 0.679 39.191 38.487 0.042 0.000 1.417 163 N HN 0.942 nan 8.380 nan 0.000 0.526 164 T N -0.575 114.002 114.554 0.039 0.000 2.778 164 T HA -0.225 4.125 4.350 0.000 0.000 0.269 164 T C 1.792 176.503 174.700 0.019 0.000 1.050 164 T CA 1.314 63.430 62.100 0.027 0.000 1.137 164 T CB -0.167 68.712 68.868 0.017 0.000 0.860 164 T HN 0.375 nan 8.240 nan 0.000 0.468 165 A N 2.732 125.562 122.820 0.016 0.000 1.835 165 A HA 0.426 4.746 4.320 0.000 0.000 0.215 165 A C 2.027 179.615 177.584 0.008 0.000 1.199 165 A CA 1.335 53.376 52.037 0.008 0.000 0.615 165 A CB -1.553 17.452 19.000 0.007 0.000 0.838 165 A HN 1.005 nan 8.150 nan 0.000 0.444 169 D N 0.707 121.087 120.400 -0.033 0.000 2.149 169 D HA -0.015 4.625 4.640 0.000 0.000 0.201 169 D C 2.169 178.449 176.300 -0.034 0.000 0.972 169 D CA 1.146 55.128 54.000 -0.031 0.000 0.835 169 D CB 0.293 41.087 40.800 -0.011 0.000 0.966 169 D HN 0.186 nan 8.370 nan 0.000 0.476 170 L N 0.305 121.516 121.223 -0.020 0.000 1.994 170 L HA -0.141 4.199 4.340 0.000 0.000 0.208 170 L C 2.472 179.320 176.870 -0.038 0.000 1.071 170 L CA 0.924 55.760 54.840 -0.008 0.000 0.745 170 L CB -0.482 41.589 42.059 0.021 0.000 0.892 170 L HN 0.070 nan 8.230 nan 0.000 0.431 171 V N -2.891 116.973 119.914 -0.084 0.000 2.594 171 V HA -0.194 3.926 4.120 0.000 0.000 0.253 171 V C 2.451 178.369 176.094 -0.293 0.000 1.069 171 V CA 1.510 63.703 62.300 -0.178 0.000 1.082 171 V CB -1.368 30.298 31.823 -0.261 0.000 0.680 171 V HN 0.355 nan 8.190 nan 0.000 0.469 172 A N 0.859 123.549 122.820 -0.216 0.000 1.897 172 A HA 0.239 4.559 4.320 0.000 0.000 0.215 172 A C 2.356 179.895 177.584 -0.075 0.000 1.181 172 A CA 1.664 53.599 52.037 -0.169 0.000 0.620 172 A CB -0.912 18.026 19.000 -0.105 0.000 0.821 172 A HN 0.954 nan 8.150 nan 0.000 0.443 173 A N -1.628 121.167 122.820 -0.041 0.000 2.239 173 A HA 0.377 4.697 4.320 0.000 0.000 0.209 173 A C 1.769 179.367 177.584 0.022 0.000 1.171 173 A CA 1.305 53.341 52.037 -0.001 0.000 0.768 173 A CB -1.054 17.952 19.000 0.010 0.000 0.790 173 A HN 1.914 nan 8.150 nan 0.000 0.478 174 G N -1.193 107.613 108.800 0.010 0.000 2.141 174 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 174 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 174 G C 0.143 175.086 174.900 0.071 0.000 0.982 174 G CA 0.098 45.223 45.100 0.042 0.000 0.662 174 G HN 0.475 nan 8.290 nan 0.000 0.527 175 R N -0.159 120.379 120.500 0.063 0.000 2.500 175 R HA 0.659 4.999 4.340 0.000 0.000 0.277 175 R C 0.447 176.794 176.300 0.079 0.000 1.026 175 R CA -0.947 55.210 56.100 0.096 0.000 1.058 175 R CB 0.655 31.002 30.300 0.079 0.000 1.078 175 R HN 0.296 nan 8.270 nan 0.000 0.509 176 I N 4.316 124.951 120.570 0.108 0.000 2.371 176 I HA 0.203 4.373 4.170 0.000 0.000 0.282 176 I C -1.965 174.215 176.117 0.105 0.000 1.031 176 I CA -2.129 59.224 61.300 0.088 0.000 1.180 176 I CB 1.755 39.806 38.000 0.084 0.000 1.336 176 I HN 0.139 nan 8.210 nan 0.000 0.467 177 P HA 0.056 nan 4.420 nan 0.000 0.271 177 P C -0.462 176.927 177.300 0.149 0.000 1.220 177 P CA -0.017 63.156 63.100 0.122 0.000 0.768 177 P CB 1.569 33.334 31.700 0.110 0.000 0.848 178 V N 5.261 125.285 119.914 0.184 0.000 2.275 178 V HA 0.109 4.229 4.120 0.000 0.000 0.272 178 V C 0.521 176.785 176.094 0.283 0.000 1.028 178 V CA -0.682 61.761 62.300 0.238 0.000 0.810 178 V CB 1.405 33.370 31.823 0.236 0.000 1.043 178 V HN 0.285 nan 8.190 nan 0.000 0.453 179 V N 3.683 123.734 119.914 0.228 0.000 2.546 179 V HA 0.352 4.472 4.120 0.000 0.000 0.284 179 V C 0.573 176.680 176.094 0.022 0.000 1.050 179 V CA -0.046 62.362 62.300 0.181 0.000 0.981 179 V CB 1.603 33.517 31.823 0.152 0.000 0.990 179 V HN 0.818 nan 8.190 nan 0.000 0.474 180 S N 2.319 118.047 115.700 0.046 0.000 2.532 180 S HA 0.216 4.686 4.470 0.000 0.000 0.318 180 S C 0.586 175.175 174.600 -0.018 0.000 1.083 180 S CA -0.586 57.539 58.200 -0.126 0.000 1.131 180 S CB 0.857 64.178 63.200 0.202 0.000 0.973 180 S HN 1.004 nan 8.310 nan 0.000 0.468 181 T N 2.400 116.927 114.554 -0.046 0.000 3.042 181 T HA 0.126 4.476 4.350 0.000 0.000 0.220 181 T C -0.120 174.632 174.700 0.086 0.000 1.051 181 T CA 0.244 62.384 62.100 0.067 0.000 2.347 181 T CB -1.249 67.618 68.868 -0.003 0.000 1.061 181 T HN 0.441 nan 8.240 nan 0.000 0.540 182 L N 2.104 123.388 121.223 0.101 0.000 2.541 182 L HA 0.698 5.038 4.340 0.000 0.000 0.266 182 L C -0.143 176.684 176.870 -0.072 0.000 0.966 182 L CA -0.880 53.965 54.840 0.007 0.000 0.871 182 L CB 1.668 43.683 42.059 -0.073 0.000 1.232 182 L HN 0.642 nan 8.230 nan 0.000 0.408 183 A N 4.263 127.069 122.820 -0.022 0.000 2.423 183 A HA 1.035 5.355 4.320 0.000 0.000 0.304 183 A C -2.884 174.597 177.584 -0.172 0.000 1.104 183 A CA -1.790 50.162 52.037 -0.142 0.000 0.757 183 A CB 1.900 20.952 19.000 0.088 0.000 1.313 183 A HN 0.326 nan 8.150 nan 0.000 0.423 184 P HA 0.384 nan 4.420 nan 0.000 0.282 184 P C -0.989 176.175 177.300 -0.228 0.000 1.249 184 P CA -0.117 62.849 63.100 -0.223 0.000 0.806 184 P CB 0.914 32.503 31.700 -0.184 0.000 0.984 185 D N 0.650 120.869 120.400 -0.302 0.000 2.348 185 D HA 0.375 5.015 4.640 0.000 0.000 0.249 185 D C 1.238 177.464 176.300 -0.123 0.000 1.110 185 D CA -0.420 53.433 54.000 -0.245 0.000 0.967 185 D CB 0.946 41.548 40.800 -0.328 0.000 1.139 185 D HN 0.238 nan 8.370 nan 0.000 0.466 186 A N 1.535 124.314 122.820 -0.069 0.000 1.986 186 A HA -0.159 4.161 4.320 0.000 0.000 0.220 186 A C 1.130 178.688 177.584 -0.043 0.000 1.171 186 A CA 1.482 53.493 52.037 -0.043 0.000 0.640 186 A CB -0.286 18.702 19.000 -0.021 0.000 0.811 186 A HN 0.662 nan 8.150 nan 0.000 0.451 187 D N -0.796 119.576 120.400 -0.046 0.000 2.587 187 D HA 0.324 4.964 4.640 0.000 0.000 0.233 187 D C 0.931 177.200 176.300 -0.052 0.000 1.213 187 D CA 0.697 54.675 54.000 -0.037 0.000 0.827 187 D CB -0.284 40.504 40.800 -0.019 0.000 1.006 187 D HN 0.535 nan 8.370 nan 0.000 0.490 188 G N 0.955 109.711 108.800 -0.074 0.000 2.273 188 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 188 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 188 G C 0.242 175.080 174.900 -0.102 0.000 1.047 188 G CA 0.043 45.092 45.100 -0.085 0.000 0.869 188 G HN 0.288 nan 8.290 nan 0.000 0.502 189 V N -0.154 119.668 119.914 -0.155 0.000 2.326 189 V HA 0.563 4.683 4.120 0.000 0.000 0.281 189 V C 0.783 176.664 176.094 -0.355 0.000 1.015 189 V CA -0.886 61.309 62.300 -0.175 0.000 0.823 189 V CB 1.586 33.356 31.823 -0.089 0.000 1.009 189 V HN 0.494 nan 8.190 nan 0.000 0.436 190 V N 6.189 125.979 119.914 -0.208 0.000 2.521 190 V HA 0.313 4.433 4.120 0.000 0.000 0.286 190 V C 0.148 176.201 176.094 -0.067 0.000 1.034 190 V CA 0.485 62.670 62.300 -0.191 0.000 1.045 190 V CB 0.144 31.898 31.823 -0.116 0.000 0.974 190 V HN 0.957 nan 8.190 nan 0.000 0.480 191 H N 4.691 123.741 119.070 -0.033 0.000 2.771 191 H HA 0.471 5.027 4.556 0.000 0.000 0.344 191 H C -0.349 174.969 175.328 -0.018 0.000 1.260 191 H CA -1.141 54.892 56.048 -0.026 0.000 1.276 191 H CB 1.217 30.966 29.762 -0.022 0.000 1.881 191 H HN 0.612 nan 8.280 nan 0.000 0.615 192 N N 1.237 120.010 118.700 0.123 0.000 2.419 192 N HA 0.248 4.988 4.740 0.000 0.000 0.277 192 N C -1.228 174.313 175.510 0.051 0.000 1.006 192 N CA -0.234 52.852 53.050 0.059 0.000 0.923 192 N CB 0.688 39.190 38.487 0.024 0.000 1.140 192 N HN 0.424 nan 8.380 nan 0.000 0.488 193 I N 1.721 122.323 120.570 0.054 0.000 2.562 193 I HA 0.221 4.391 4.170 0.000 0.000 0.301 193 I C 0.832 176.954 176.117 0.008 0.000 1.003 193 I CA -1.017 60.305 61.300 0.037 0.000 1.127 193 I CB 1.481 39.519 38.000 0.063 0.000 1.304 193 I HN 0.450 nan 8.210 nan 0.000 0.446 194 N N 3.614 122.310 118.700 -0.007 0.000 2.438 194 N HA 0.019 4.759 4.740 0.000 0.000 0.267 194 N C 0.802 176.301 175.510 -0.019 0.000 1.222 194 N CA 0.306 53.349 53.050 -0.012 0.000 0.930 194 N CB 1.490 39.968 38.487 -0.015 0.000 1.083 194 N HN 0.844 nan 8.380 nan 0.000 0.476 195 A N 4.838 127.650 122.820 -0.014 0.000 1.903 195 A HA -0.227 4.093 4.320 0.000 0.000 0.219 195 A C 1.677 179.250 177.584 -0.019 0.000 1.191 195 A CA 1.701 53.725 52.037 -0.022 0.000 0.638 195 A CB -0.339 18.659 19.000 -0.004 0.000 0.823 195 A HN 0.818 nan 8.150 nan 0.000 0.451 196 D N -0.565 119.831 120.400 -0.007 0.000 2.092 196 D HA -0.166 4.474 4.640 0.000 0.000 0.193 196 D C 2.356 178.647 176.300 -0.015 0.000 0.994 196 D CA 2.515 56.514 54.000 -0.002 0.000 0.828 196 D CB -0.762 40.042 40.800 0.007 0.000 0.963 196 D HN 0.662 nan 8.370 nan 0.000 0.450 197 T N -0.286 114.255 114.554 -0.021 0.000 2.746 197 T HA -0.039 4.311 4.350 0.000 0.000 0.267 197 T C 2.182 176.847 174.700 -0.058 0.000 1.039 197 T CA 1.702 63.783 62.100 -0.030 0.000 1.142 197 T CB -0.395 68.458 68.868 -0.026 0.000 0.866 197 T HN 0.105 nan 8.240 nan 0.000 0.444 198 A N 2.248 125.022 122.820 -0.078 0.000 1.883 198 A HA 0.237 4.557 4.320 0.000 0.000 0.217 198 A C 2.905 180.392 177.584 -0.161 0.000 1.186 198 A CA 2.286 54.232 52.037 -0.151 0.000 0.624 198 A CB -1.565 17.337 19.000 -0.164 0.000 0.822 198 A HN 0.840 nan 8.150 nan 0.000 0.444 199 A N -0.205 122.557 122.820 -0.097 0.000 1.917 199 A HA 0.068 4.388 4.320 0.000 0.000 0.219 199 A C 2.506 180.058 177.584 -0.054 0.000 1.182 199 A CA 2.414 54.413 52.037 -0.063 0.000 0.633 199 A CB -1.040 17.953 19.000 -0.011 0.000 0.819 199 A HN 1.143 nan 8.150 nan 0.000 0.448 200 A N -0.329 122.464 122.820 -0.045 0.000 1.898 200 A HA 0.194 4.514 4.320 0.000 0.000 0.216 200 A C 2.515 180.069 177.584 -0.050 0.000 1.181 200 A CA 2.051 54.068 52.037 -0.033 0.000 0.620 200 A CB -1.027 17.959 19.000 -0.023 0.000 0.819 200 A HN 1.051 nan 8.150 nan 0.000 0.442 201 A N 0.112 122.883 122.820 -0.080 0.000 1.851 201 A HA -0.068 4.252 4.320 0.000 0.000 0.216 201 A C 2.360 179.882 177.584 -0.104 0.000 1.195 201 A CA 2.631 54.612 52.037 -0.094 0.000 0.622 201 A CB -1.446 17.476 19.000 -0.131 0.000 0.831 201 A HN 1.189 nan 8.150 nan 0.000 0.444 202 V N -2.185 117.635 119.914 -0.156 0.000 2.490 202 V HA -0.074 4.046 4.120 0.000 0.000 0.250 202 V C 2.500 178.558 176.094 -0.060 0.000 1.061 202 V CA 1.870 64.090 62.300 -0.134 0.000 1.064 202 V CB -1.620 30.092 31.823 -0.185 0.000 0.670 202 V HN 0.572 nan 8.190 nan 0.000 0.461 203 A N 0.766 123.559 122.820 -0.045 0.000 1.858 203 A HA -0.268 4.052 4.320 0.000 0.000 0.216 203 A C 2.362 179.941 177.584 -0.007 0.000 1.190 203 A CA 2.170 54.200 52.037 -0.012 0.000 0.617 203 A CB -0.768 18.231 19.000 -0.002 0.000 0.827 203 A HN 0.736 nan 8.150 nan 0.000 0.443 204 E N -0.116 120.075 120.200 -0.014 0.000 2.051 204 E HA -0.129 4.221 4.350 0.000 0.000 0.192 204 E C 2.136 178.732 176.600 -0.006 0.000 0.991 204 E CA 1.170 57.565 56.400 -0.008 0.000 0.799 204 E CB -0.319 29.374 29.700 -0.012 0.000 0.748 204 E HN 0.494 nan 8.360 nan 0.000 0.449 205 A N 1.214 124.025 122.820 -0.015 0.000 1.908 205 A HA -0.153 4.167 4.320 0.000 0.000 0.218 205 A C 2.177 179.762 177.584 0.001 0.000 1.181 205 A CA 1.385 53.417 52.037 -0.008 0.000 0.627 205 A CB -0.646 18.345 19.000 -0.014 0.000 0.818 205 A HN 0.361 nan 8.150 nan 0.000 0.445 206 L N -0.906 120.318 121.223 0.002 0.000 2.599 206 L HA 0.172 4.512 4.340 0.000 0.000 0.230 206 L C 1.458 178.338 176.870 0.016 0.000 1.141 206 L CA 0.354 55.200 54.840 0.010 0.000 0.877 206 L CB -0.551 41.516 42.059 0.013 0.000 1.009 206 L HN 0.580 nan 8.230 nan 0.000 0.447 207 G N 1.199 110.007 108.800 0.014 0.000 2.314 207 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 207 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 207 G C 0.350 175.267 174.900 0.028 0.000 1.059 207 G CA 0.119 45.231 45.100 0.019 0.000 0.982 207 G HN 0.508 nan 8.290 nan 0.000 0.505 208 A N -0.625 122.211 122.820 0.028 0.000 2.462 208 A HA 0.631 4.951 4.320 0.000 0.000 0.243 208 A C 1.282 178.890 177.584 0.040 0.000 1.076 208 A CA 1.057 53.116 52.037 0.036 0.000 0.773 208 A CB 0.462 19.482 19.000 0.033 0.000 1.010 208 A HN 0.766 nan 8.150 nan 0.000 0.493 209 E N 1.022 121.249 120.200 0.045 0.000 2.208 209 E HA -0.003 4.347 4.350 0.000 0.000 0.193 209 E C 0.204 176.839 176.600 0.058 0.000 0.988 209 E CA 1.531 57.961 56.400 0.050 0.000 0.828 209 E CB 0.012 29.742 29.700 0.050 0.000 0.763 209 E HN 0.617 nan 8.360 nan 0.000 0.478 210 K N -0.947 119.484 120.400 0.051 0.000 2.556 210 K HA 0.398 4.718 4.320 0.000 0.000 0.274 210 K C -1.937 174.703 176.600 0.066 0.000 0.966 210 K CA -1.032 55.299 56.287 0.072 0.000 0.865 210 K CB 1.840 34.359 32.500 0.031 0.000 1.444 210 K HN -0.032 nan 8.250 nan 0.000 0.433 211 L N 3.147 124.431 121.223 0.103 0.000 2.404 211 L HA 0.498 4.838 4.340 0.000 0.000 0.272 211 L C -1.642 175.295 176.870 0.112 0.000 0.980 211 L CA -0.298 54.591 54.840 0.083 0.000 0.836 211 L CB 1.013 43.109 42.059 0.060 0.000 1.238 211 L HN 0.569 nan 8.230 nan 0.000 0.408 215 T N -1.544 113.018 114.554 0.014 0.000 2.864 215 T HA 0.307 4.657 4.350 0.000 0.000 0.299 215 T C -0.721 173.993 174.700 0.023 0.000 1.166 215 T CA -0.701 61.411 62.100 0.020 0.000 1.007 215 T CB 2.391 71.290 68.868 0.052 0.000 1.219 215 T HN 0.504 nan 8.240 nan 0.000 0.506 216 D N 1.246 121.664 120.400 0.030 0.000 2.538 216 D HA 0.306 4.946 4.640 0.000 0.000 0.234 216 D C -0.109 176.234 176.300 0.072 0.000 1.191 216 D CA 0.308 54.329 54.000 0.035 0.000 0.828 216 D CB 0.102 40.915 40.800 0.022 0.000 0.981 216 D HN 0.379 nan 8.370 nan 0.000 0.490 217 I N 0.774 121.399 120.570 0.091 0.000 2.647 217 I HA 0.057 4.227 4.170 0.000 0.000 0.295 217 I C 1.032 177.212 176.117 0.105 0.000 1.078 217 I CA -0.807 60.576 61.300 0.139 0.000 1.048 217 I CB 2.482 40.607 38.000 0.209 0.000 1.239 217 I HN -0.240 nan 8.210 nan 0.000 0.421 218 D N 2.945 123.409 120.400 0.106 0.000 2.347 218 D HA 0.101 4.741 4.640 0.000 0.000 0.215 218 D C 0.662 176.948 176.300 -0.024 0.000 0.976 218 D CA 0.539 54.560 54.000 0.035 0.000 0.884 218 D CB 0.788 41.602 40.800 0.022 0.000 0.915 218 D HN 0.729 nan 8.370 nan 0.000 0.526 219 G N -0.195 108.593 108.800 -0.022 0.000 2.356 219 G HA2 0.348 4.308 3.960 0.000 0.000 0.281 219 G HA3 0.348 4.308 3.960 0.000 0.000 0.281 219 G C -2.141 172.696 174.900 -0.106 0.000 1.246 219 G CA -0.595 44.436 45.100 -0.115 0.000 0.889 219 G HN 0.167 nan 8.290 nan 0.000 0.486 220 L N -0.401 120.701 121.223 -0.201 0.000 2.344 220 L HA 0.907 5.247 4.340 0.000 0.000 0.272 220 L C -1.482 175.195 176.870 -0.321 0.000 1.035 220 L CA -1.213 53.571 54.840 -0.093 0.000 0.807 220 L CB 1.432 43.469 42.059 -0.036 0.000 1.237 220 L HN 0.536 nan 8.230 nan 0.000 0.442 221 Y N 1.898 122.108 120.300 -0.149 0.000 2.406 221 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 221 Y C 1.157 177.032 175.900 -0.042 0.000 0.975 221 Y CA -0.644 57.326 58.100 -0.217 0.000 1.056 221 Y CB 2.042 40.139 38.460 -0.606 0.000 1.210 221 Y HN 0.659 nan 8.280 nan 0.000 0.448 222 T N 1.777 116.394 114.554 0.106 0.000 2.732 222 T HA 0.049 4.399 4.350 0.000 0.000 0.261 222 T C 0.621 175.424 174.700 0.172 0.000 1.040 222 T CA 1.182 63.350 62.100 0.112 0.000 1.145 222 T CB -0.007 68.899 68.868 0.064 0.000 0.866 222 T HN 0.452 nan 8.240 nan 0.000 0.427 223 R N -1.163 119.437 120.500 0.166 0.000 2.939 223 R HA 0.333 4.673 4.340 0.000 0.000 0.254 223 R C -0.803 175.628 176.300 0.218 0.000 1.123 223 R CA -0.822 55.402 56.100 0.206 0.000 1.020 223 R CB 1.273 31.654 30.300 0.134 0.000 1.206 223 R HN 0.221 nan 8.270 nan 0.000 0.491 224 W N 3.076 124.383 121.300 0.011 0.000 2.220 224 W HA 0.225 4.885 4.660 -0.000 0.000 0.380 224 W C -2.158 174.325 176.519 -0.060 0.000 0.682 224 W CA -0.711 56.590 57.345 -0.072 0.000 2.400 224 W CB 0.239 29.624 29.460 -0.124 0.000 1.825 224 W HN 0.610 nan 8.180 nan 0.000 0.687 225 P HA 0.352 nan 4.420 nan 0.000 0.326 225 P C 0.116 177.412 177.300 -0.007 0.000 1.109 225 P CA -0.074 63.032 63.100 0.011 0.000 0.720 225 P CB 1.353 33.082 31.700 0.047 0.000 1.682 226 D N -1.226 119.185 120.400 0.018 0.000 2.230 226 D HA 0.073 4.713 4.640 0.000 0.000 0.274 226 D C 1.796 178.106 176.300 0.017 0.000 1.222 226 D CA 0.160 54.173 54.000 0.022 0.000 0.943 226 D CB 0.060 40.869 40.800 0.015 0.000 0.920 226 D HN -0.003 nan 8.370 nan 0.000 0.300 227 R N 0.608 121.108 120.500 -0.001 0.000 2.187 227 R HA -0.115 4.225 4.340 0.000 0.000 0.215 227 R C 1.825 178.098 176.300 -0.045 0.000 1.106 227 R CA 1.620 57.707 56.100 -0.022 0.000 0.869 227 R CB -1.121 29.168 30.300 -0.019 0.000 0.789 227 R HN 0.387 nan 8.270 nan 0.000 0.447 228 D N 0.410 120.788 120.400 -0.035 0.000 2.127 228 D HA -0.160 4.480 4.640 0.000 0.000 0.190 228 D C 1.602 177.860 176.300 -0.070 0.000 1.000 228 D CA 2.290 56.261 54.000 -0.048 0.000 0.839 228 D CB -0.294 40.489 40.800 -0.027 0.000 0.955 228 D HN 0.419 nan 8.370 nan 0.000 0.446 229 S N 0.078 115.745 115.700 -0.055 0.000 2.653 229 S HA -0.069 4.401 4.470 0.000 0.000 0.233 229 S C 1.156 175.649 174.600 -0.178 0.000 0.970 229 S CA -0.123 58.034 58.200 -0.071 0.000 0.947 229 S CB -0.483 62.709 63.200 -0.013 0.000 0.771 229 S HN 0.240 nan 8.310 nan 0.000 0.538 230 L N 3.930 124.979 121.223 -0.291 0.000 2.384 230 L HA 0.289 4.629 4.340 0.000 0.000 0.258 230 L C 0.370 177.038 176.870 -0.336 0.000 1.266 230 L CA -0.736 53.760 54.840 -0.574 0.000 1.162 230 L CB 0.069 41.718 42.059 -0.684 0.000 1.375 230 L HN 0.322 nan 8.230 nan 0.000 0.420 231 V N 0.795 120.560 119.914 -0.248 0.000 3.681 231 V HA 0.187 4.307 4.120 0.000 0.000 0.298 231 V C 0.833 176.839 176.094 -0.147 0.000 1.097 231 V CA 0.366 62.572 62.300 -0.157 0.000 1.125 231 V CB 1.029 32.790 31.823 -0.103 0.000 1.140 231 V HN 0.715 nan 8.190 nan 0.000 0.476 232 S N -1.150 114.486 115.700 -0.107 0.000 2.930 232 S HA 0.271 4.741 4.470 0.000 0.000 0.253 232 S C 0.216 174.769 174.600 -0.078 0.000 1.083 232 S CA -0.150 57.996 58.200 -0.090 0.000 0.836 232 S CB 0.217 63.371 63.200 -0.077 0.000 0.814 232 S HN 0.890 nan 8.310 nan 0.000 0.467 233 E N 0.553 120.709 120.200 -0.074 0.000 2.277 233 E HA 0.716 5.066 4.350 0.000 0.000 0.266 233 E C -0.799 175.778 176.600 -0.039 0.000 0.901 233 E CA -0.480 55.881 56.400 -0.064 0.000 0.782 233 E CB 2.755 32.417 29.700 -0.064 0.000 1.228 233 E HN 0.231 nan 8.360 nan 0.000 0.424 234 I N 0.186 120.744 120.570 -0.020 0.000 3.339 234 I HA 0.274 4.444 4.170 0.000 0.000 0.318 234 I C -1.863 174.273 176.117 0.031 0.000 1.300 234 I CA -0.546 60.769 61.300 0.025 0.000 0.906 234 I CB 2.361 40.364 38.000 0.004 0.000 1.317 234 I HN 0.718 nan 8.210 nan 0.000 0.492 235 D N -0.670 119.757 120.400 0.045 0.000 2.779 235 D HA 0.349 4.989 4.640 0.000 0.000 0.331 235 D C -1.348 174.964 176.300 0.019 0.000 1.331 235 D CA -0.481 53.538 54.000 0.031 0.000 0.866 235 D CB 1.074 41.909 40.800 0.058 0.000 1.409 235 D HN 0.373 nan 8.370 nan 0.000 0.486 236 T N -0.792 113.767 114.554 0.010 0.000 2.856 236 T HA 0.445 4.795 4.350 0.000 0.000 0.306 236 T C 1.453 176.158 174.700 0.008 0.000 1.062 236 T CA 0.761 62.864 62.100 0.005 0.000 1.083 236 T CB 0.627 69.494 68.868 -0.002 0.000 0.984 236 T HN 1.131 nan 8.240 nan 0.000 0.542 237 G N 1.573 110.376 108.800 0.006 0.000 2.990 237 G HA2 -0.367 3.593 3.960 0.000 0.000 0.225 237 G HA3 -0.367 3.593 3.960 0.000 0.000 0.225 237 G C 1.307 176.207 174.900 -0.000 0.000 1.304 237 G CA 0.708 45.810 45.100 0.004 0.000 0.816 237 G HN 0.735 nan 8.290 nan 0.000 0.528 238 T N 1.196 115.748 114.554 -0.002 0.000 2.915 238 T HA 0.215 4.565 4.350 0.000 0.000 0.269 238 T C 2.350 177.059 174.700 0.015 0.000 1.071 238 T CA 1.406 63.506 62.100 -0.001 0.000 1.132 238 T CB 0.047 68.922 68.868 0.012 0.000 0.878 238 T HN 0.334 nan 8.240 nan 0.000 0.479 239 L N 0.161 121.394 121.223 0.017 0.000 2.221 239 L HA 0.243 4.583 4.340 0.000 0.000 0.202 239 L C 2.908 179.791 176.870 0.021 0.000 1.074 239 L CA 0.522 55.375 54.840 0.021 0.000 0.795 239 L CB -0.439 41.631 42.059 0.018 0.000 0.960 239 L HN 0.196 nan 8.230 nan 0.000 0.458 240 A N -0.557 122.272 122.820 0.015 0.000 2.024 240 A HA -0.294 4.026 4.320 0.000 0.000 0.220 240 A C 2.136 179.730 177.584 0.016 0.000 1.164 240 A CA 1.859 53.905 52.037 0.014 0.000 0.643 240 A CB -0.453 18.553 19.000 0.009 0.000 0.806 240 A HN 0.517 nan 8.150 nan 0.000 0.451 241 Q N -0.895 118.914 119.800 0.015 0.000 2.398 241 Q HA 0.164 4.504 4.340 0.000 0.000 0.204 241 Q C 1.259 177.274 176.000 0.025 0.000 0.932 241 Q CA 0.343 56.156 55.803 0.016 0.000 0.916 241 Q CB -0.002 28.742 28.738 0.010 0.000 1.024 241 Q HN 0.696 nan 8.270 nan 0.000 0.504 242 L N 0.436 121.678 121.223 0.032 0.000 2.607 242 L HA 0.030 4.370 4.340 0.000 0.000 0.228 242 L C 1.723 178.624 176.870 0.051 0.000 1.123 242 L CA -0.238 54.630 54.840 0.046 0.000 0.890 242 L CB 0.042 42.132 42.059 0.052 0.000 1.103 242 L HN 0.238 nan 8.230 nan 0.000 0.468 243 L N 2.192 123.439 121.223 0.040 0.000 1.976 243 L HA -0.048 4.292 4.340 0.000 0.000 0.209 243 L C -0.346 176.547 176.870 0.038 0.000 1.071 243 L CA 2.125 56.988 54.840 0.039 0.000 0.746 243 L CB -1.248 40.828 42.059 0.028 0.000 0.890 243 L HN 0.093 nan 8.230 nan 0.000 0.432 244 P HA -0.081 nan 4.420 nan 0.000 0.234 244 P C 0.744 178.063 177.300 0.032 0.000 1.167 244 P CA 1.481 64.598 63.100 0.028 0.000 0.763 244 P CB -0.403 31.310 31.700 0.022 0.000 0.835 245 T N -3.543 111.037 114.554 0.043 0.000 3.145 245 T HA 0.307 4.657 4.350 0.000 0.000 0.255 245 T C 0.450 175.192 174.700 0.071 0.000 1.039 245 T CA -0.294 61.838 62.100 0.052 0.000 0.928 245 T CB -0.414 68.489 68.868 0.059 0.000 1.029 245 T HN -0.047 nan 8.240 nan 0.000 0.554 246 L N 1.993 123.256 121.223 0.066 0.000 2.334 246 L HA 0.597 4.937 4.340 0.000 0.000 0.276 246 L C -0.291 176.597 176.870 0.030 0.000 1.014 246 L CA -1.377 53.511 54.840 0.081 0.000 0.815 246 L CB 1.909 44.031 42.059 0.106 0.000 1.268 246 L HN 0.128 nan 8.230 nan 0.000 0.428 247 E N 1.922 122.114 120.200 -0.014 0.000 2.425 247 E HA 0.044 4.394 4.350 0.000 0.000 0.258 247 E C 0.733 177.312 176.600 -0.034 0.000 1.151 247 E CA -0.295 56.062 56.400 -0.071 0.000 0.958 247 E CB 0.434 30.018 29.700 -0.193 0.000 0.968 247 E HN 0.420 nan 8.360 nan 0.000 0.451 248 L N 0.648 121.851 121.223 -0.032 0.000 2.261 248 L HA -0.047 4.293 4.340 0.000 0.000 0.216 248 L C 1.422 178.290 176.870 -0.004 0.000 1.114 248 L CA 1.076 55.915 54.840 -0.002 0.000 0.777 248 L CB -0.822 41.242 42.059 0.010 0.000 0.910 248 L HN 0.642 nan 8.230 nan 0.000 0.440 252 P HA -0.112 nan 4.420 nan 0.000 0.219 252 P C 1.163 178.477 177.300 0.023 0.000 1.150 252 P CA 1.428 64.541 63.100 0.020 0.000 0.814 252 P CB 0.028 31.738 31.700 0.016 0.000 0.787 253 K N 0.152 120.572 120.400 0.033 0.000 2.009 253 K HA -0.059 4.261 4.320 0.000 0.000 0.210 253 K C 2.273 178.894 176.600 0.035 0.000 1.049 253 K CA 1.048 57.357 56.287 0.037 0.000 0.929 253 K CB -1.471 31.061 32.500 0.053 0.000 0.714 253 K HN 0.097 nan 8.250 nan 0.000 0.440 254 V N 2.063 122.002 119.914 0.041 0.000 2.295 254 V HA -0.211 3.909 4.120 0.000 0.000 0.246 254 V C 2.261 178.369 176.094 0.022 0.000 1.049 254 V CA 1.721 64.043 62.300 0.035 0.000 1.024 254 V CB -0.505 31.346 31.823 0.046 0.000 0.648 254 V HN 0.372 nan 8.190 nan 0.000 0.447 255 E N 0.355 120.567 120.200 0.021 0.000 2.110 255 E HA -0.210 4.140 4.350 0.000 0.000 0.193 255 E C 2.336 178.940 176.600 0.006 0.000 0.988 255 E CA 1.248 57.656 56.400 0.012 0.000 0.804 255 E CB -0.328 29.379 29.700 0.011 0.000 0.745 255 E HN 0.612 nan 8.360 nan 0.000 0.458 256 A N 0.883 123.708 122.820 0.007 0.000 1.908 256 A HA -0.216 4.104 4.320 0.000 0.000 0.218 256 A C 2.420 180.006 177.584 0.003 0.000 1.181 256 A CA 1.359 53.397 52.037 0.002 0.000 0.627 256 A CB -0.826 18.177 19.000 0.006 0.000 0.818 256 A HN 0.373 nan 8.150 nan 0.000 0.445 257 C N -0.810 118.494 119.300 0.006 0.000 2.435 257 C HA 0.057 4.517 4.460 0.000 0.000 0.279 257 C C 2.597 177.584 174.990 -0.004 0.000 1.321 257 C CA 0.707 59.724 59.018 -0.000 0.000 1.752 257 C CB -1.506 26.231 27.740 -0.004 0.000 1.959 257 C HN 0.603 nan 8.230 nan 0.000 0.500 258 L N 0.429 121.652 121.223 -0.001 0.000 1.973 258 L HA -0.101 4.239 4.340 0.000 0.000 0.208 258 L C 2.817 179.685 176.870 -0.004 0.000 1.073 258 L CA 1.500 56.339 54.840 -0.002 0.000 0.746 258 L CB -0.776 41.285 42.059 0.003 0.000 0.891 258 L HN 0.205 nan 8.230 nan 0.000 0.433 259 R N -0.030 120.467 120.500 -0.004 0.000 2.211 259 R HA -0.164 4.176 4.340 0.000 0.000 0.240 259 R C 2.188 178.483 176.300 -0.008 0.000 1.144 259 R CA 1.140 57.236 56.100 -0.007 0.000 0.992 259 R CB -0.377 29.917 30.300 -0.010 0.000 0.869 259 R HN 0.435 nan 8.270 nan 0.000 0.462 260 A N 0.236 123.053 122.820 -0.006 0.000 1.850 260 A HA -0.026 4.294 4.320 0.000 0.000 0.212 260 A C 2.272 179.855 177.584 -0.003 0.000 1.208 260 A CA 0.673 52.708 52.037 -0.005 0.000 0.609 260 A CB -0.455 18.545 19.000 -0.000 0.000 0.860 260 A HN 0.062 nan 8.150 nan 0.000 0.448 261 V N 0.407 120.317 119.914 -0.006 0.000 2.233 261 V HA -0.281 3.839 4.120 0.000 0.000 0.247 261 V C 2.394 178.484 176.094 -0.006 0.000 1.050 261 V CA 2.293 64.588 62.300 -0.008 0.000 1.010 261 V CB -0.872 30.941 31.823 -0.015 0.000 0.637 261 V HN 0.511 nan 8.190 nan 0.000 0.444 262 I N 1.419 121.985 120.570 -0.007 0.000 2.423 262 I HA -0.148 4.022 4.170 0.000 0.000 0.254 262 I C 2.436 178.549 176.117 -0.006 0.000 1.151 262 I CA 1.732 63.028 61.300 -0.007 0.000 1.421 262 I CB -1.115 36.881 38.000 -0.007 0.000 1.079 262 I HN 0.311 nan 8.210 nan 0.000 0.431 263 G N -0.786 108.011 108.800 -0.005 0.000 2.443 263 G HA2 0.183 4.143 3.960 0.000 0.000 0.219 263 G HA3 0.183 4.143 3.960 0.000 0.000 0.219 263 G C 1.461 176.360 174.900 -0.001 0.000 1.131 263 G CA 0.911 46.008 45.100 -0.004 0.000 0.775 263 G HN 0.566 nan 8.290 nan 0.000 0.547 264 G N -1.480 107.321 108.800 0.001 0.000 3.382 264 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 264 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 264 G C 0.184 175.089 174.900 0.009 0.000 1.025 264 G CA 0.004 45.106 45.100 0.004 0.000 0.869 264 G HN 0.555 nan 8.290 nan 0.000 0.458 265 V N 4.405 124.326 119.914 0.011 0.000 2.486 265 V HA 0.081 4.201 4.120 0.000 0.000 0.290 265 V C 0.136 176.242 176.094 0.020 0.000 0.991 265 V CA 0.376 62.688 62.300 0.019 0.000 1.142 265 V CB 0.732 32.567 31.823 0.020 0.000 0.926 265 V HN 0.327 nan 8.190 nan 0.000 0.472 266 P HA -0.164 nan 4.420 nan 0.000 0.220 266 P C 0.463 177.776 177.300 0.022 0.000 1.155 266 P CA 1.894 65.012 63.100 0.031 0.000 0.880 266 P CB 0.172 31.901 31.700 0.048 0.000 0.790 267 S N -2.852 112.866 115.700 0.030 0.000 2.543 267 S HA 0.701 5.171 4.470 0.000 0.000 0.274 267 S C -1.339 173.258 174.600 -0.005 0.000 1.149 267 S CA -0.653 57.533 58.200 -0.023 0.000 0.866 267 S CB 1.828 65.004 63.200 -0.040 0.000 1.111 267 S HN 0.259 nan 8.310 nan 0.000 0.457 268 A N 2.207 124.960 122.820 -0.111 0.000 2.365 268 A HA 0.831 5.151 4.320 0.000 0.000 0.318 268 A C -0.751 176.718 177.584 -0.192 0.000 1.091 268 A CA -0.706 51.311 52.037 -0.033 0.000 0.763 268 A CB 0.894 19.883 19.000 -0.018 0.000 1.248 268 A HN 0.897 nan 8.150 nan 0.000 0.442 269 H N 1.474 120.531 119.070 -0.021 0.000 2.572 269 H HA 0.471 5.027 4.556 0.000 0.000 0.359 269 H C -1.168 174.151 175.328 -0.015 0.000 1.134 269 H CA -0.466 55.563 56.048 -0.031 0.000 1.187 269 H CB 1.998 31.726 29.762 -0.056 0.000 1.597 269 H HN 0.494 nan 8.280 nan 0.000 0.524 270 I N 5.369 125.988 120.570 0.082 0.000 2.503 270 I HA 0.094 4.264 4.170 0.000 0.000 0.277 270 I C 0.334 176.479 176.117 0.047 0.000 1.078 270 I CA -0.455 60.879 61.300 0.056 0.000 1.184 270 I CB 0.423 38.443 38.000 0.033 0.000 1.353 270 I HN 0.340 nan 8.210 nan 0.000 0.490 271 I N 1.050 121.652 120.570 0.053 0.000 2.918 271 I HA 0.485 4.655 4.170 0.000 0.000 0.316 271 I C -0.311 175.825 176.117 0.033 0.000 1.001 271 I CA -0.445 60.874 61.300 0.033 0.000 1.142 271 I CB 1.371 39.383 38.000 0.021 0.000 1.356 271 I HN 0.333 nan 8.210 nan 0.000 0.524 272 D N 1.988 122.403 120.400 0.024 0.000 2.365 272 D HA 0.426 5.066 4.640 0.000 0.000 0.237 272 D C 1.205 177.522 176.300 0.028 0.000 1.190 272 D CA -0.022 53.995 54.000 0.028 0.000 0.867 272 D CB 1.009 41.823 40.800 0.023 0.000 1.050 272 D HN 0.790 nan 8.370 nan 0.000 0.491 273 G N 3.429 112.243 108.800 0.023 0.000 2.776 273 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 273 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 273 G C 1.271 176.178 174.900 0.012 0.000 1.145 273 G CA -0.021 45.091 45.100 0.020 0.000 0.791 273 G HN 0.469 nan 8.290 nan 0.000 0.530 274 R N -0.508 119.999 120.500 0.012 0.000 2.299 274 R HA 0.118 4.458 4.340 0.000 0.000 0.197 274 R C 0.065 176.373 176.300 0.014 0.000 0.971 274 R CA -0.094 56.011 56.100 0.009 0.000 1.030 274 R CB 0.280 30.587 30.300 0.012 0.000 0.932 274 R HN 0.221 nan 8.270 nan 0.000 0.477 275 V N 1.796 121.723 119.914 0.021 0.000 2.465 275 V HA 0.090 4.210 4.120 0.000 0.000 0.279 275 V C 0.466 176.574 176.094 0.024 0.000 1.045 275 V CA -0.486 61.827 62.300 0.023 0.000 0.938 275 V CB 1.594 33.432 31.823 0.025 0.000 0.986 275 V HN 0.104 nan 8.190 nan 0.000 0.467 276 T N 5.083 119.642 114.554 0.009 0.000 2.902 276 T HA 0.096 4.446 4.350 0.000 0.000 0.301 276 T C 0.624 175.335 174.700 0.019 0.000 1.012 276 T CA 0.351 62.422 62.100 -0.048 0.000 1.151 276 T CB -0.314 68.521 68.868 -0.055 0.000 0.946 276 T HN 0.876 nan 8.240 nan 0.000 0.542 277 H N -0.704 118.394 119.070 0.047 0.000 2.839 277 H HA -0.199 4.357 4.556 0.000 0.000 0.298 277 H C 1.781 177.110 175.328 0.001 0.000 1.224 277 H CA 0.566 56.621 56.048 0.012 0.000 1.144 277 H CB -2.100 27.643 29.762 -0.031 0.000 1.372 277 H HN 0.988 nan 8.280 nan 0.000 0.408 278 C N -2.462 116.904 119.300 0.110 0.000 2.413 278 C HA -0.092 4.368 4.460 0.000 0.000 0.277 278 C C 2.519 177.527 174.990 0.030 0.000 1.265 278 C CA 0.672 59.729 59.018 0.065 0.000 1.752 278 C CB -1.317 26.465 27.740 0.070 0.000 1.998 278 C HN 0.394 nan 8.230 nan 0.000 0.489 279 V N 1.371 121.321 119.914 0.060 0.000 2.427 279 V HA -0.171 3.949 4.120 0.000 0.000 0.248 279 V C 2.814 178.852 176.094 -0.094 0.000 1.051 279 V CA 2.055 64.348 62.300 -0.013 0.000 1.048 279 V CB -0.746 31.087 31.823 0.016 0.000 0.666 279 V HN 0.613 nan 8.190 nan 0.000 0.456 280 L N -0.394 120.800 121.223 -0.048 0.000 2.093 280 L HA -0.122 4.218 4.340 0.000 0.000 0.208 280 L C 2.441 179.274 176.870 -0.062 0.000 1.085 280 L CA 1.022 55.831 54.840 -0.052 0.000 0.755 280 L CB -0.442 41.505 42.059 -0.187 0.000 0.904 280 L HN 0.227 nan 8.230 nan 0.000 0.435 281 V N -0.410 119.460 119.914 -0.074 0.000 2.307 281 V HA -0.240 3.880 4.120 0.000 0.000 0.245 281 V C 2.381 178.359 176.094 -0.192 0.000 1.045 281 V CA 1.821 64.065 62.300 -0.092 0.000 1.024 281 V CB -0.420 31.374 31.823 -0.049 0.000 0.651 281 V HN 0.391 nan 8.190 nan 0.000 0.449 282 E N 0.095 120.160 120.200 -0.225 0.000 2.274 282 E HA -0.088 4.262 4.350 0.000 0.000 0.194 282 E C 1.808 178.076 176.600 -0.554 0.000 0.996 282 E CA 1.140 57.345 56.400 -0.326 0.000 0.840 282 E CB -0.127 29.416 29.700 -0.262 0.000 0.772 282 E HN 0.600 nan 8.360 nan 0.000 0.491 283 L N -1.516 119.320 121.223 -0.646 0.000 2.470 283 L HA 0.211 4.551 4.340 0.000 0.000 0.219 283 L C 0.620 176.716 176.870 -1.290 0.000 1.071 283 L CA 0.176 54.399 54.840 -1.028 0.000 0.850 283 L CB 0.225 41.570 42.059 -1.190 0.000 1.040 283 L HN 0.063 nan 8.230 nan 0.000 0.475 284 F N -1.282 118.474 119.950 -0.322 0.000 2.772 284 F HA 0.251 4.778 4.527 0.000 0.000 0.316 284 F C 0.272 175.998 175.800 -0.123 0.000 1.114 284 F CA -0.191 57.716 58.000 -0.155 0.000 1.191 284 F CB 0.865 39.866 39.000 0.001 0.000 1.065 284 F HN -0.256 nan 8.300 nan 0.000 0.534 285 T N -0.333 114.104 114.554 -0.195 0.000 2.881 285 T HA 0.090 4.440 4.350 0.000 0.000 0.290 285 T C 0.352 174.946 174.700 -0.176 0.000 1.000 285 T CA -0.497 61.558 62.100 -0.076 0.000 0.978 285 T CB 2.102 70.937 68.868 -0.055 0.000 0.997 285 T HN 0.024 nan 8.240 nan 0.000 0.443 286 D N 3.188 123.594 120.400 0.009 0.000 2.218 286 D HA -0.043 4.597 4.640 0.000 0.000 0.204 286 D C 1.272 177.554 176.300 -0.030 0.000 0.976 286 D CA 0.588 54.610 54.000 0.037 0.000 0.853 286 D CB 0.064 40.974 40.800 0.182 0.000 0.939 286 D HN 0.679 nan 8.370 nan 0.000 0.481 287 A N 0.300 123.102 122.820 -0.030 0.000 2.897 287 A HA 0.467 4.787 4.320 0.000 0.000 0.287 287 A C 0.906 178.449 177.584 -0.068 0.000 1.748 287 A CA 0.196 52.212 52.037 -0.035 0.000 1.397 287 A CB -0.755 18.233 19.000 -0.021 0.000 1.049 287 A HN 0.278 nan 8.150 nan 0.000 0.592 288 G N 2.221 110.978 108.800 -0.073 0.000 2.865 288 G HA2 0.319 4.279 3.960 0.000 0.000 0.292 288 G HA3 0.319 4.279 3.960 0.000 0.000 0.292 288 G C 0.861 175.730 174.900 -0.052 0.000 0.800 288 G CA 0.403 45.456 45.100 -0.079 0.000 1.838 288 G HN 0.856 nan 8.290 nan 0.000 0.535 289 T N -0.252 114.271 114.554 -0.051 0.000 3.722 289 T HA 0.413 4.763 4.350 0.000 0.000 0.247 289 T C 0.938 175.614 174.700 -0.040 0.000 1.004 289 T CA 0.061 62.135 62.100 -0.043 0.000 0.947 289 T CB 0.150 68.998 68.868 -0.033 0.000 1.114 289 T HN 0.498 nan 8.240 nan 0.000 0.633 290 G N -0.272 108.507 108.800 -0.035 0.000 2.725 290 G HA2 0.547 4.507 3.960 0.000 0.000 0.288 290 G HA3 0.547 4.507 3.960 0.000 0.000 0.288 290 G C -1.032 173.847 174.900 -0.036 0.000 1.399 290 G CA -0.874 44.211 45.100 -0.024 0.000 0.859 290 G HN 0.166 nan 8.290 nan 0.000 0.479 291 T N 1.379 115.908 114.554 -0.042 0.000 2.794 291 T HA 0.310 4.660 4.350 0.000 0.000 0.304 291 T C 0.411 175.062 174.700 -0.082 0.000 0.973 291 T CA -0.176 61.884 62.100 -0.066 0.000 0.972 291 T CB 0.695 69.522 68.868 -0.068 0.000 0.952 291 T HN 0.480 nan 8.240 nan 0.000 0.509 292 K N 2.505 122.829 120.400 -0.126 0.000 2.126 292 K HA 0.501 4.821 4.320 0.000 0.000 0.257 292 K C -0.965 175.512 176.600 -0.205 0.000 1.007 292 K CA -0.587 55.531 56.287 -0.280 0.000 0.928 292 K CB 0.693 33.016 32.500 -0.295 0.000 1.013 292 K HN 0.290 nan 8.250 nan 0.000 0.473 293 V N 4.014 123.779 119.914 -0.248 0.000 2.439 293 V HA 0.176 4.296 4.120 0.000 0.000 0.277 293 V C -0.296 175.730 176.094 -0.112 0.000 1.008 293 V CA -0.888 61.334 62.300 -0.130 0.000 0.846 293 V CB 1.102 32.871 31.823 -0.090 0.000 1.031 293 V HN 0.549 nan 8.190 nan 0.000 0.441 294 V N 2.653 122.523 119.914 -0.073 0.000 3.369 294 V HA 0.520 4.640 4.120 0.000 0.000 0.309 294 V C 0.898 176.982 176.094 -0.018 0.000 1.069 294 V CA -1.235 61.040 62.300 -0.041 0.000 1.042 294 V CB 0.855 32.665 31.823 -0.021 0.000 1.192 294 V HN 0.677 nan 8.190 nan 0.000 0.447 295 R N 1.376 121.870 120.500 -0.010 0.000 2.537 295 R HA -0.011 4.329 4.340 0.000 0.000 0.281 295 R C 1.459 177.753 176.300 -0.010 0.000 0.988 295 R CA 0.755 56.848 56.100 -0.012 0.000 1.077 295 R CB -0.158 30.134 30.300 -0.014 0.000 0.932 295 R HN 1.036 nan 8.270 nan 0.000 0.409 296 G N 2.492 111.282 108.800 -0.017 0.000 2.564 296 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 296 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 296 G C 0.737 175.612 174.900 -0.042 0.000 1.124 296 G CA 0.267 45.359 45.100 -0.013 0.000 0.764 296 G HN 0.501 nan 8.290 nan 0.000 0.550 297 E N 0.328 120.468 120.200 -0.100 0.000 2.479 297 E HA 0.088 4.438 4.350 0.000 0.000 0.193 297 E C 1.281 177.754 176.600 -0.212 0.000 1.049 297 E CA -0.024 56.202 56.400 -0.290 0.000 0.870 297 E CB 0.574 30.100 29.700 -0.290 0.000 0.944 297 E HN 0.251 nan 8.360 nan 0.000 0.492 298 G N 0.514 109.326 108.800 0.020 0.000 2.319 298 G HA2 0.239 4.199 3.960 0.000 0.000 0.308 298 G HA3 0.239 4.199 3.960 0.000 0.000 0.308 298 G C -0.424 174.646 174.900 0.284 0.000 1.117 298 G CA -0.478 44.709 45.100 0.145 0.000 0.903 298 G HN 0.279 nan 8.290 nan 0.000 0.436 299 H N 1.435 120.634 119.070 0.215 0.000 2.847 299 H HA -0.183 4.373 4.556 0.000 0.000 0.336 299 H C 0.279 175.691 175.328 0.140 0.000 1.221 299 H CA 0.949 57.064 56.048 0.112 0.000 1.162 299 H CB -1.876 27.916 29.762 0.050 0.000 1.566 299 H HN 0.871 nan 8.280 nan 0.000 0.430 300 H N 0.000 118.999 119.070 -0.118 0.000 2.539 300 H HA 0.000 4.556 4.556 0.000 0.000 0.296 300 H CA 0.000 55.966 56.048 -0.137 0.000 1.023 300 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496