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 2x31_1_E DATA FIRST_RESID 4 DATA SEQUENCE KEMSDRVLIF AVDASGSAAV AXLSEAKGAV ELLLGRAYAA RDHVSLITFR DATA SEQUENCE GTAAQVLLQP SRSLTQTKRQ LQGLPGGGGT PLASGMEMAM VTAKQARSRG DATA SEQUENCE MTPTIALLTD GRGNIALDGT ANRELAGEQA TKVARAIRAS GMPAVIIDTA DATA SEQUENCE MRPNPALVDL ARTMDAHYIA LPRATAHKMA DVLGAALEA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.601 176.600 0.002 0.000 0.988 4 K CA 0.000 56.287 56.287 0.000 0.000 0.838 4 K CB 0.000 32.501 32.500 0.001 0.000 1.064 5 E N 1.079 121.281 120.200 0.002 0.000 2.421 5 E HA 0.166 4.516 4.350 0.000 0.000 0.253 5 E C 0.316 176.920 176.600 0.006 0.000 1.277 5 E CA -0.344 56.058 56.400 0.003 0.000 0.968 5 E CB 0.433 30.134 29.700 0.002 0.000 1.040 5 E HN 0.208 nan 8.360 nan 0.000 0.512 6 M N 0.020 119.624 119.600 0.006 0.000 1.898 6 M HA 0.056 4.536 4.480 0.000 0.000 0.191 6 M C 1.324 177.631 176.300 0.012 0.000 1.181 6 M CA 0.397 55.703 55.300 0.011 0.000 0.990 6 M CB 0.169 32.775 32.600 0.010 0.000 1.143 6 M HN 0.717 nan 8.290 nan 0.000 0.540 7 S N -0.616 115.094 115.700 0.016 0.000 4.155 7 S HA -0.191 4.279 4.470 0.000 0.000 0.346 7 S C -0.204 174.413 174.600 0.028 0.000 1.863 7 S CA 1.616 59.823 58.200 0.012 0.000 4.245 7 S CB -1.629 61.567 63.200 -0.007 0.000 0.217 7 S HN 0.779 nan 8.310 nan 0.000 0.454 8 D N 3.928 124.343 120.400 0.026 0.000 2.382 8 D HA 0.514 5.154 4.640 0.000 0.000 0.259 8 D C 0.531 176.858 176.300 0.044 0.000 1.224 8 D CA 0.540 54.564 54.000 0.040 0.000 0.894 8 D CB 0.264 41.086 40.800 0.036 0.000 1.127 8 D HN 0.141 nan 8.370 nan 0.000 0.487 9 R N 1.358 121.893 120.500 0.060 0.000 2.764 9 R HA 0.648 4.988 4.340 0.000 0.000 0.270 9 R C -1.374 174.973 176.300 0.078 0.000 1.014 9 R CA -0.968 55.165 56.100 0.055 0.000 0.904 9 R CB 1.945 32.275 30.300 0.049 0.000 1.236 9 R HN 0.109 nan 8.270 nan 0.000 0.466 10 V N 3.021 122.975 119.914 0.068 0.000 2.498 10 V HA 0.312 4.432 4.120 0.000 0.000 0.283 10 V C -0.254 175.879 176.094 0.066 0.000 1.015 10 V CA -0.607 61.749 62.300 0.092 0.000 0.867 10 V CB 1.648 33.525 31.823 0.090 0.000 1.025 10 V HN 0.471 nan 8.190 nan 0.000 0.441 11 L N 6.313 127.597 121.223 0.102 0.000 2.375 11 L HA 0.453 4.793 4.340 0.000 0.000 0.276 11 L C 0.430 177.385 176.870 0.141 0.000 1.162 11 L CA -0.170 54.726 54.840 0.092 0.000 0.991 11 L CB 0.093 42.309 42.059 0.262 0.000 1.315 11 L HN 0.645 nan 8.230 nan 0.000 0.431 12 I N -0.909 119.669 120.570 0.012 0.000 2.329 12 I HA 0.227 4.397 4.170 0.000 0.000 0.295 12 I C -0.429 175.670 176.117 -0.030 0.000 1.109 12 I CA 0.028 61.353 61.300 0.042 0.000 1.297 12 I CB -0.293 37.708 38.000 0.002 0.000 1.433 12 I HN 0.204 nan 8.210 nan 0.000 0.509 13 F N 4.957 124.906 119.950 -0.002 0.000 2.445 13 F HA 0.428 4.955 4.527 0.000 0.000 0.359 13 F C 1.134 176.932 175.800 -0.003 0.000 1.101 13 F CA -0.403 57.594 58.000 -0.005 0.000 1.177 13 F CB 1.421 40.419 39.000 -0.003 0.000 1.110 13 F HN 0.625 nan 8.300 nan 0.000 0.522 14 A N 4.783 127.656 122.820 0.088 0.000 2.906 14 A HA 0.348 4.668 4.320 0.000 0.000 0.289 14 A C -0.035 177.619 177.584 0.118 0.000 1.675 14 A CA -0.488 51.585 52.037 0.060 0.000 1.372 14 A CB -0.886 18.104 19.000 -0.017 0.000 1.091 14 A HN 0.562 nan 8.150 nan 0.000 0.579 15 V N 3.857 123.854 119.914 0.138 0.000 2.304 15 V HA -0.046 4.074 4.120 0.000 0.000 0.239 15 V C 0.753 176.917 176.094 0.116 0.000 1.201 15 V CA 0.028 62.401 62.300 0.121 0.000 1.254 15 V CB -0.725 31.154 31.823 0.093 0.000 1.335 15 V HN 0.818 nan 8.190 nan 0.000 0.491 16 D N 4.476 124.945 120.400 0.115 0.000 2.371 16 D HA 0.246 4.886 4.640 0.000 0.000 0.256 16 D C 0.339 176.687 176.300 0.080 0.000 1.193 16 D CA -0.056 54.016 54.000 0.119 0.000 0.881 16 D CB 1.634 42.502 40.800 0.113 0.000 1.143 16 D HN 0.534 nan 8.370 nan 0.000 0.473 17 A N 3.642 126.502 122.820 0.067 0.000 3.257 17 A HA 0.286 4.606 4.320 0.000 0.000 0.308 17 A C 0.318 177.916 177.584 0.024 0.000 1.175 17 A CA -0.614 51.446 52.037 0.038 0.000 1.018 17 A CB 0.068 19.086 19.000 0.030 0.000 1.088 17 A HN 0.405 nan 8.150 nan 0.000 0.567 18 S N -0.190 115.528 115.700 0.030 0.000 2.562 18 S HA 0.292 4.762 4.470 0.000 0.000 0.281 18 S C 1.658 176.268 174.600 0.017 0.000 1.333 18 S CA 0.339 58.551 58.200 0.020 0.000 1.052 18 S CB 1.321 64.539 63.200 0.030 0.000 0.884 18 S HN 0.772 nan 8.310 nan 0.000 0.506 19 G N 1.769 110.575 108.800 0.010 0.000 2.559 19 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 19 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 19 G C 1.321 176.231 174.900 0.018 0.000 1.126 19 G CA 0.339 45.446 45.100 0.010 0.000 0.778 19 G HN 0.645 nan 8.290 nan 0.000 0.543 20 S N 0.771 116.485 115.700 0.022 0.000 2.382 20 S HA 0.057 4.527 4.470 0.000 0.000 0.228 20 S C 1.728 176.351 174.600 0.039 0.000 1.027 20 S CA 0.695 58.913 58.200 0.030 0.000 0.991 20 S CB -0.120 63.100 63.200 0.033 0.000 0.823 20 S HN 0.555 nan 8.310 nan 0.000 0.469 21 A N 1.852 124.695 122.820 0.038 0.000 2.666 21 A HA 0.629 4.949 4.320 0.000 0.000 0.301 21 A C 0.418 178.023 177.584 0.036 0.000 1.470 21 A CA -0.384 51.678 52.037 0.043 0.000 1.159 21 A CB -0.555 18.465 19.000 0.033 0.000 1.116 21 A HN 0.411 nan 8.150 nan 0.000 0.548 22 A N 2.341 125.191 122.820 0.050 0.000 2.524 22 A HA 0.458 4.778 4.320 0.000 0.000 0.250 22 A C 0.688 178.294 177.584 0.036 0.000 1.078 22 A CA 0.435 52.498 52.037 0.045 0.000 0.761 22 A CB -0.531 18.504 19.000 0.059 0.000 1.012 22 A HN 1.981 nan 8.150 nan 0.000 0.500 23 V N 0.150 120.076 119.914 0.020 0.000 5.534 23 V HA 0.060 4.180 4.120 0.000 0.000 0.325 23 V C 0.373 176.459 176.094 -0.013 0.000 0.622 23 V CA 1.488 63.791 62.300 0.006 0.000 1.198 23 V CB -2.621 29.209 31.823 0.011 0.000 1.407 23 V HN 2.601 nan 8.190 nan 0.000 0.477 27 S N 0.624 116.306 115.700 -0.031 0.000 2.372 27 S HA -0.191 4.279 4.470 0.000 0.000 0.227 27 S C 1.626 176.195 174.600 -0.052 0.000 1.044 27 S CA 1.825 60.004 58.200 -0.035 0.000 1.050 27 S CB -0.086 63.097 63.200 -0.028 0.000 0.901 27 S HN 0.415 nan 8.310 nan 0.000 0.447 28 E N 1.508 121.663 120.200 -0.074 0.000 2.058 28 E HA -0.140 4.210 4.350 0.000 0.000 0.194 28 E C 2.456 179.004 176.600 -0.086 0.000 0.997 28 E CA 1.247 57.586 56.400 -0.102 0.000 0.801 28 E CB -0.561 29.031 29.700 -0.179 0.000 0.746 28 E HN 0.539 nan 8.360 nan 0.000 0.450 29 A N 1.748 124.524 122.820 -0.074 0.000 1.902 29 A HA -0.227 4.093 4.320 0.000 0.000 0.217 29 A C 2.100 179.652 177.584 -0.054 0.000 1.181 29 A CA 1.852 53.856 52.037 -0.055 0.000 0.623 29 A CB -0.404 18.576 19.000 -0.034 0.000 0.818 29 A HN 0.145 nan 8.150 nan 0.000 0.443 30 K N -0.710 119.661 120.400 -0.049 0.000 2.063 30 K HA -0.101 4.219 4.320 0.000 0.000 0.208 30 K C 2.084 178.648 176.600 -0.060 0.000 1.048 30 K CA 1.163 57.420 56.287 -0.050 0.000 0.928 30 K CB -0.481 31.997 32.500 -0.037 0.000 0.713 30 K HN 0.471 nan 8.250 nan 0.000 0.442 31 G N 1.097 109.863 108.800 -0.057 0.000 2.422 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 31 G C 1.623 176.485 174.900 -0.063 0.000 1.146 31 G CA 0.893 45.959 45.100 -0.056 0.000 0.769 31 G HN 0.353 nan 8.290 nan 0.000 0.547 32 A N 0.286 123.065 122.820 -0.067 0.000 1.902 32 A HA 0.049 4.369 4.320 0.000 0.000 0.217 32 A C 2.589 180.112 177.584 -0.101 0.000 1.181 32 A CA 1.893 53.889 52.037 -0.069 0.000 0.623 32 A CB -0.603 18.362 19.000 -0.059 0.000 0.818 32 A HN 0.285 nan 8.150 nan 0.000 0.443 33 V N 0.174 120.012 119.914 -0.127 0.000 2.407 33 V HA -0.205 3.915 4.120 0.000 0.000 0.248 33 V C 2.443 178.445 176.094 -0.155 0.000 1.055 33 V CA 1.909 64.093 62.300 -0.194 0.000 1.049 33 V CB -0.790 30.921 31.823 -0.188 0.000 0.662 33 V HN 0.496 nan 8.190 nan 0.000 0.455 34 E N 0.253 120.390 120.200 -0.104 0.000 2.160 34 E HA -0.187 4.163 4.350 0.000 0.000 0.195 34 E C 2.135 178.689 176.600 -0.077 0.000 0.991 34 E CA 1.303 57.654 56.400 -0.081 0.000 0.810 34 E CB -0.156 29.509 29.700 -0.059 0.000 0.742 34 E HN 0.569 nan 8.360 nan 0.000 0.466 35 L N -0.148 121.030 121.223 -0.075 0.000 2.127 35 L HA -0.079 4.261 4.340 0.000 0.000 0.203 35 L C 2.594 179.422 176.870 -0.069 0.000 1.080 35 L CA 0.365 55.173 54.840 -0.054 0.000 0.768 35 L CB -0.427 41.612 42.059 -0.032 0.000 0.924 35 L HN 0.082 nan 8.230 nan 0.000 0.444 36 L N -0.033 121.122 121.223 -0.114 0.000 1.990 36 L HA -0.286 4.054 4.340 0.000 0.000 0.213 36 L C 2.544 179.325 176.870 -0.147 0.000 1.072 36 L CA 1.534 56.282 54.840 -0.154 0.000 0.755 36 L CB -0.542 41.334 42.059 -0.305 0.000 0.889 36 L HN 0.273 nan 8.230 nan 0.000 0.432 37 L N -0.635 120.497 121.223 -0.151 0.000 2.191 37 L HA -0.138 4.202 4.340 0.000 0.000 0.212 37 L C 2.526 179.332 176.870 -0.108 0.000 1.103 37 L CA 1.036 55.803 54.840 -0.122 0.000 0.769 37 L CB -1.044 40.952 42.059 -0.105 0.000 0.908 37 L HN 0.371 nan 8.230 nan 0.000 0.438 38 G N -0.401 108.342 108.800 -0.095 0.000 2.509 38 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 38 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 38 G C 1.782 176.601 174.900 -0.135 0.000 1.124 38 G CA 0.416 45.463 45.100 -0.088 0.000 0.776 38 G HN 0.210 nan 8.290 nan 0.000 0.547 39 R N 0.408 120.815 120.500 -0.156 0.000 2.167 39 R HA 0.402 4.742 4.340 0.000 0.000 0.201 39 R C 1.359 177.460 176.300 -0.332 0.000 1.024 39 R CA 0.561 56.519 56.100 -0.236 0.000 1.053 39 R CB -0.348 29.844 30.300 -0.179 0.000 0.987 39 R HN 0.095 nan 8.270 nan 0.000 0.493 40 A N 1.407 124.105 122.820 -0.203 0.000 2.444 40 A HA 0.149 4.469 4.320 0.000 0.000 0.287 40 A C -1.006 176.508 177.584 -0.116 0.000 1.195 40 A CA -0.230 51.727 52.037 -0.134 0.000 0.858 40 A CB -0.692 18.272 19.000 -0.060 0.000 1.117 40 A HN 0.318 nan 8.150 nan 0.000 0.521 41 Y N 2.098 122.376 120.300 -0.036 0.000 2.828 41 Y HA 0.191 4.741 4.550 0.000 0.000 0.359 41 Y C 1.340 177.194 175.900 -0.076 0.000 1.258 41 Y CA 0.769 58.843 58.100 -0.045 0.000 1.652 41 Y CB -0.451 37.989 38.460 -0.034 0.000 1.232 41 Y HN 0.816 nan 8.280 nan 0.000 0.513 42 A N 3.380 126.244 122.820 0.073 0.000 2.536 42 A HA 0.387 4.707 4.320 0.000 0.000 0.234 42 A C 1.447 178.989 177.584 -0.070 0.000 1.076 42 A CA 0.644 52.661 52.037 -0.035 0.000 0.769 42 A CB -0.463 18.524 19.000 -0.023 0.000 1.020 42 A HN 1.633 nan 8.150 nan 0.000 0.508 43 A N 0.357 123.061 122.820 -0.193 0.000 1.699 43 A HA -0.308 4.012 4.320 0.000 0.000 0.227 43 A C 1.871 179.338 177.584 -0.194 0.000 0.493 43 A CA 2.429 54.366 52.037 -0.167 0.000 1.113 43 A CB -1.812 17.164 19.000 -0.039 0.000 1.450 43 A HN 0.918 nan 8.150 nan 0.000 0.714 44 R N 0.352 120.790 120.500 -0.105 0.000 2.078 44 R HA 0.085 4.425 4.340 0.000 0.000 0.224 44 R C 1.166 177.438 176.300 -0.047 0.000 1.149 44 R CA 1.185 57.270 56.100 -0.025 0.000 0.916 44 R CB -0.253 30.052 30.300 0.008 0.000 0.821 44 R HN 0.791 nan 8.270 nan 0.000 0.434 45 D N 0.159 120.520 120.400 -0.065 0.000 2.344 45 D HA -0.002 4.638 4.640 0.000 0.000 0.244 45 D C -0.663 175.498 176.300 -0.233 0.000 1.134 45 D CA 0.295 54.279 54.000 -0.027 0.000 0.930 45 D CB 0.600 41.417 40.800 0.028 0.000 1.175 45 D HN 0.304 nan 8.370 nan 0.000 0.437 46 H N 1.952 121.055 119.070 0.056 0.000 2.488 46 H HA 0.183 4.739 4.556 0.000 0.000 0.237 46 H C -0.620 174.748 175.328 0.066 0.000 1.395 46 H CA -0.432 55.646 56.048 0.050 0.000 1.491 46 H CB 0.832 30.616 29.762 0.037 0.000 1.567 46 H HN 0.057 nan 8.280 nan 0.000 0.508 47 V N 2.454 122.445 119.914 0.129 0.000 2.415 47 V HA -0.096 4.024 4.120 0.000 0.000 0.252 47 V C 1.160 177.338 176.094 0.141 0.000 1.043 47 V CA 0.487 62.883 62.300 0.160 0.000 1.149 47 V CB 0.002 31.878 31.823 0.089 0.000 1.143 47 V HN 0.527 nan 8.190 nan 0.000 0.478 48 S N 5.780 121.571 115.700 0.151 0.000 2.488 48 S HA 0.319 4.789 4.470 0.000 0.000 0.278 48 S C 0.216 174.885 174.600 0.115 0.000 1.259 48 S CA -0.632 57.636 58.200 0.112 0.000 1.061 48 S CB 0.090 63.341 63.200 0.085 0.000 0.910 48 S HN 0.607 nan 8.310 nan 0.000 0.491 49 L N 6.961 128.235 121.223 0.085 0.000 2.423 49 L HA 0.317 4.657 4.340 0.000 0.000 0.249 49 L C -0.268 176.649 176.870 0.078 0.000 1.276 49 L CA -0.103 54.784 54.840 0.079 0.000 1.199 49 L CB -0.496 41.591 42.059 0.047 0.000 1.407 49 L HN 0.597 nan 8.230 nan 0.000 0.410 50 I N 1.823 122.446 120.570 0.088 0.000 2.278 50 I HA 0.063 4.233 4.170 0.000 0.000 0.296 50 I C 1.083 177.262 176.117 0.104 0.000 1.121 50 I CA -0.152 61.194 61.300 0.077 0.000 1.267 50 I CB 0.319 38.343 38.000 0.041 0.000 1.447 50 I HN 0.462 nan 8.210 nan 0.000 0.509 51 T N 2.423 117.049 114.554 0.120 0.000 2.849 51 T HA 0.554 4.904 4.350 0.000 0.000 0.284 51 T C -0.465 174.399 174.700 0.274 0.000 1.004 51 T CA -0.252 61.938 62.100 0.150 0.000 1.021 51 T CB 2.033 70.961 68.868 0.100 0.000 1.013 51 T HN 0.308 nan 8.240 nan 0.000 0.527 52 F N 0.057 120.020 119.950 0.021 0.000 3.215 52 F HA 0.583 5.110 4.527 0.000 0.000 0.326 52 F C 0.738 176.547 175.800 0.015 0.000 1.189 52 F CA -0.965 57.044 58.000 0.016 0.000 0.905 52 F CB 1.014 40.023 39.000 0.016 0.000 1.485 52 F HN 0.735 nan 8.300 nan 0.000 0.508 53 R N -0.213 120.034 120.500 -0.422 0.000 3.789 53 R HA -0.150 4.190 4.340 0.000 0.000 0.414 53 R C 0.349 176.488 176.300 -0.269 0.000 0.593 53 R CA 2.123 58.062 56.100 -0.267 0.000 1.562 53 R CB -1.871 28.409 30.300 -0.034 0.000 2.091 53 R HN 1.311 nan 8.270 nan 0.000 0.382 54 G N -3.134 105.521 108.800 -0.242 0.000 2.861 54 G HA2 0.165 4.125 3.960 0.000 0.000 0.140 54 G HA3 0.165 4.125 3.960 0.000 0.000 0.140 54 G C -0.608 174.211 174.900 -0.135 0.000 1.440 54 G CA 0.167 45.170 45.100 -0.162 0.000 0.907 54 G HN 0.203 nan 8.290 nan 0.000 0.686 55 T N 2.388 116.904 114.554 -0.064 0.000 2.834 55 T HA 0.517 4.867 4.350 0.000 0.000 0.298 55 T C 0.311 175.020 174.700 0.016 0.000 0.966 55 T CA 0.501 62.589 62.100 -0.020 0.000 1.141 55 T CB 1.372 70.244 68.868 0.007 0.000 0.905 55 T HN 0.685 nan 8.240 nan 0.000 0.535 56 A N 3.568 126.410 122.820 0.036 0.000 2.527 56 A HA 0.664 4.984 4.320 0.000 0.000 0.313 56 A C 0.857 178.513 177.584 0.119 0.000 1.410 56 A CA -0.073 52.037 52.037 0.122 0.000 1.060 56 A CB -1.336 17.727 19.000 0.106 0.000 1.137 56 A HN 1.749 nan 8.150 nan 0.000 0.542 57 A N 1.928 124.836 122.820 0.146 0.000 5.100 57 A HA -0.032 4.288 4.320 0.000 0.000 0.533 57 A C 0.503 178.128 177.584 0.069 0.000 1.142 57 A CA 0.956 53.053 52.037 0.100 0.000 0.463 57 A CB -0.747 18.301 19.000 0.080 0.000 3.021 57 A HN 0.935 nan 8.150 nan 0.000 0.487 58 Q N -1.800 118.035 119.800 0.057 0.000 1.678 58 Q HA 0.341 4.681 4.340 0.000 0.000 0.146 58 Q C 0.139 176.162 176.000 0.038 0.000 0.446 58 Q CA 0.797 56.626 55.803 0.043 0.000 0.743 58 Q CB -0.051 28.712 28.738 0.040 0.000 0.832 58 Q HN 1.139 nan 8.270 nan 0.000 0.227 59 V N 3.481 123.419 119.914 0.041 0.000 2.498 59 V HA 0.298 4.418 4.120 0.000 0.000 0.279 59 V C 0.588 176.710 176.094 0.046 0.000 1.048 59 V CA -0.137 62.187 62.300 0.040 0.000 0.967 59 V CB 0.806 32.652 31.823 0.039 0.000 0.988 59 V HN 0.214 nan 8.190 nan 0.000 0.473 60 L N 3.613 124.861 121.223 0.041 0.000 2.469 60 L HA 0.337 4.677 4.340 0.000 0.000 0.253 60 L C 1.279 178.179 176.870 0.050 0.000 1.143 60 L CA -0.825 54.037 54.840 0.036 0.000 0.804 60 L CB 0.451 42.522 42.059 0.020 0.000 1.214 60 L HN 0.440 nan 8.230 nan 0.000 0.476 61 L N 0.154 121.394 121.223 0.029 0.000 1.955 61 L HA -0.227 4.113 4.340 0.000 0.000 0.213 61 L C 2.307 179.170 176.870 -0.011 0.000 1.072 61 L CA 1.779 56.633 54.840 0.023 0.000 0.755 61 L CB -1.208 40.819 42.059 -0.054 0.000 0.888 61 L HN 0.767 nan 8.230 nan 0.000 0.432 62 Q N 0.508 120.246 119.800 -0.103 0.000 2.061 62 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 62 Q C -1.330 174.709 176.000 0.064 0.000 0.984 62 Q CA 1.326 57.063 55.803 -0.111 0.000 0.846 62 Q CB -1.342 27.345 28.738 -0.086 0.000 0.902 62 Q HN 0.238 nan 8.270 nan 0.000 0.421 63 P HA 0.091 nan 4.420 nan 0.000 0.238 63 P C -1.422 175.939 177.300 0.101 0.000 1.729 63 P CA 0.429 63.572 63.100 0.072 0.000 1.055 63 P CB 0.068 31.795 31.700 0.045 0.000 1.980 64 S N 1.563 117.353 115.700 0.150 0.000 2.305 64 S HA 0.241 4.711 4.470 0.000 0.000 0.208 64 S C 0.492 175.128 174.600 0.060 0.000 0.797 64 S CA -0.546 57.717 58.200 0.104 0.000 1.007 64 S CB 0.000 63.267 63.200 0.112 0.000 1.334 64 S HN -0.010 nan 8.310 nan 0.000 0.380 65 R N 1.127 121.649 120.500 0.036 0.000 2.310 65 R HA 0.301 4.641 4.340 0.000 0.000 0.199 65 R C 0.487 176.779 176.300 -0.013 0.000 0.891 65 R CA 0.564 56.670 56.100 0.009 0.000 1.060 65 R CB 0.117 30.446 30.300 0.048 0.000 1.188 65 R HN 0.668 nan 8.270 nan 0.000 0.607 66 S N 0.096 115.795 115.700 -0.002 0.000 2.513 66 S HA 0.268 4.738 4.470 0.000 0.000 0.299 66 S C 0.822 175.418 174.600 -0.007 0.000 1.087 66 S CA -0.756 57.443 58.200 -0.001 0.000 1.012 66 S CB 2.301 65.505 63.200 0.006 0.000 1.044 66 S HN -0.003 nan 8.310 nan 0.000 0.485 67 L N 2.806 124.025 121.223 -0.007 0.000 2.081 67 L HA -0.068 4.272 4.340 0.000 0.000 0.212 67 L C 2.324 179.186 176.870 -0.013 0.000 1.080 67 L CA 2.312 57.144 54.840 -0.015 0.000 0.754 67 L CB -1.476 40.575 42.059 -0.014 0.000 0.893 67 L HN 0.963 nan 8.230 nan 0.000 0.433 68 T N -1.020 113.530 114.554 -0.006 0.000 2.897 68 T HA -0.219 4.131 4.350 0.000 0.000 0.271 68 T C 1.747 176.445 174.700 -0.004 0.000 1.084 68 T CA 1.612 63.708 62.100 -0.005 0.000 1.123 68 T CB -0.193 68.674 68.868 -0.001 0.000 0.865 68 T HN 0.539 nan 8.240 nan 0.000 0.496 69 Q N 0.519 120.318 119.800 -0.001 0.000 2.008 69 Q HA -0.044 4.296 4.340 0.000 0.000 0.196 69 Q C 2.755 178.755 176.000 0.000 0.000 0.973 69 Q CA 1.522 57.327 55.803 0.003 0.000 0.826 69 Q CB -0.326 28.419 28.738 0.011 0.000 0.894 69 Q HN 0.489 nan 8.270 nan 0.000 0.439 70 T N 1.426 115.978 114.554 -0.004 0.000 2.737 70 T HA -0.114 4.236 4.350 0.000 0.000 0.265 70 T C 1.652 176.341 174.700 -0.019 0.000 1.038 70 T CA 1.018 63.112 62.100 -0.009 0.000 1.144 70 T CB -0.133 68.724 68.868 -0.017 0.000 0.866 70 T HN 0.165 nan 8.240 nan 0.000 0.434 71 K N 1.076 121.462 120.400 -0.024 0.000 2.015 71 K HA -0.146 4.174 4.320 0.000 0.000 0.216 71 K C 2.648 179.235 176.600 -0.022 0.000 1.052 71 K CA 1.522 57.791 56.287 -0.029 0.000 0.937 71 K CB -0.241 32.243 32.500 -0.027 0.000 0.719 71 K HN 0.260 nan 8.250 nan 0.000 0.446 72 R N 0.863 121.354 120.500 -0.015 0.000 2.105 72 R HA -0.183 4.157 4.340 0.000 0.000 0.239 72 R C 2.458 178.752 176.300 -0.009 0.000 1.135 72 R CA 1.629 57.722 56.100 -0.011 0.000 0.967 72 R CB -0.181 30.116 30.300 -0.006 0.000 0.861 72 R HN 0.378 nan 8.270 nan 0.000 0.442 73 Q N 0.364 120.159 119.800 -0.008 0.000 2.079 73 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 73 Q C 2.270 178.265 176.000 -0.009 0.000 0.974 73 Q CA 1.128 56.928 55.803 -0.004 0.000 0.840 73 Q CB -0.109 28.630 28.738 0.001 0.000 0.898 73 Q HN 0.358 nan 8.270 nan 0.000 0.430 74 L N 0.626 121.837 121.223 -0.019 0.000 2.013 74 L HA -0.289 4.051 4.340 0.000 0.000 0.212 74 L C 2.507 179.363 176.870 -0.023 0.000 1.073 74 L CA 1.591 56.414 54.840 -0.027 0.000 0.753 74 L CB -0.616 41.416 42.059 -0.045 0.000 0.890 74 L HN 0.311 nan 8.230 nan 0.000 0.432 75 Q N -0.248 119.539 119.800 -0.021 0.000 2.050 75 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 75 Q C 2.330 178.323 176.000 -0.012 0.000 0.980 75 Q CA 1.484 57.276 55.803 -0.018 0.000 0.840 75 Q CB -0.463 28.265 28.738 -0.017 0.000 0.898 75 Q HN 0.621 nan 8.270 nan 0.000 0.424 76 G N 0.935 109.730 108.800 -0.008 0.000 2.443 76 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 76 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 76 G C 0.574 175.473 174.900 -0.002 0.000 1.131 76 G CA -0.053 45.045 45.100 -0.004 0.000 0.775 76 G HN 0.128 nan 8.290 nan 0.000 0.547 77 L N 2.690 123.912 121.223 -0.002 0.000 2.628 77 L HA 0.108 4.448 4.340 0.000 0.000 0.274 77 L C -1.037 175.834 176.870 0.002 0.000 1.209 77 L CA -1.181 53.660 54.840 0.002 0.000 0.930 77 L CB 0.367 42.428 42.059 0.003 0.000 1.183 77 L HN 0.155 nan 8.230 nan 0.000 0.492 78 P HA 0.306 nan 4.420 nan 0.000 0.329 78 P C -0.343 176.960 177.300 0.004 0.000 1.319 78 P CA -0.284 62.817 63.100 0.003 0.000 0.742 78 P CB 0.789 32.491 31.700 0.003 0.000 1.564 79 G N -3.100 105.702 108.800 0.003 0.000 2.759 79 G HA2 0.576 4.536 3.960 0.000 0.000 0.297 79 G HA3 0.576 4.536 3.960 0.000 0.000 0.297 79 G C -1.283 173.617 174.900 0.000 0.000 1.434 79 G CA -0.333 44.770 45.100 0.004 0.000 0.980 79 G HN 0.708 nan 8.290 nan 0.000 0.531 80 G N -0.978 107.821 108.800 -0.002 0.000 2.050 80 G HA2 0.733 4.693 3.960 0.000 0.000 0.274 80 G HA3 0.733 4.693 3.960 0.000 0.000 0.274 80 G C -0.398 174.489 174.900 -0.022 0.000 1.733 80 G CA 0.376 45.470 45.100 -0.010 0.000 0.905 80 G HN 1.977 nan 8.290 nan 0.000 0.728 81 G N -0.832 107.953 108.800 -0.024 0.000 2.519 81 G HA2 0.832 4.792 3.960 0.000 0.000 0.292 81 G HA3 0.832 4.792 3.960 0.000 0.000 0.292 81 G C 0.219 175.099 174.900 -0.034 0.000 1.507 81 G CA 0.737 45.810 45.100 -0.044 0.000 0.806 81 G HN 1.741 nan 8.290 nan 0.000 0.523 82 G N -1.223 107.547 108.800 -0.050 0.000 2.789 82 G HA2 0.423 4.383 3.960 0.000 0.000 0.164 82 G HA3 0.423 4.383 3.960 0.000 0.000 0.164 82 G C 0.529 175.410 174.900 -0.031 0.000 1.279 82 G CA 1.031 46.113 45.100 -0.031 0.000 0.741 82 G HN 1.322 nan 8.290 nan 0.000 0.685 83 T N 4.548 119.072 114.554 -0.049 0.000 2.792 83 T HA 0.377 4.727 4.350 0.000 0.000 0.286 83 T C -2.321 172.361 174.700 -0.029 0.000 0.970 83 T CA -0.737 61.340 62.100 -0.039 0.000 1.187 83 T CB 0.568 69.405 68.868 -0.052 0.000 0.915 83 T HN 0.105 nan 8.240 nan 0.000 0.529 84 P HA 0.314 nan 4.420 nan 0.000 0.287 84 P C -1.138 176.224 177.300 0.102 0.000 1.307 84 P CA -0.621 62.517 63.100 0.063 0.000 0.777 84 P CB 0.750 32.483 31.700 0.053 0.000 0.883 85 L N 3.390 124.739 121.223 0.209 0.000 2.495 85 L HA 0.365 4.705 4.340 0.000 0.000 0.248 85 L C 1.584 178.584 176.870 0.217 0.000 1.229 85 L CA -0.299 54.694 54.840 0.254 0.000 0.942 85 L CB 0.510 42.815 42.059 0.410 0.000 1.242 85 L HN 0.327 nan 8.230 nan 0.000 0.484 86 A N 1.030 123.915 122.820 0.107 0.000 1.841 86 A HA -0.213 4.107 4.320 0.000 0.000 0.216 86 A C 2.306 179.882 177.584 -0.013 0.000 1.199 86 A CA 2.331 54.392 52.037 0.041 0.000 0.621 86 A CB -0.613 18.404 19.000 0.028 0.000 0.835 86 A HN 0.649 nan 8.150 nan 0.000 0.445 87 S N -0.319 115.381 115.700 -0.001 0.000 2.419 87 S HA -0.003 4.467 4.470 0.000 0.000 0.233 87 S C 1.992 176.563 174.600 -0.049 0.000 1.016 87 S CA 1.240 59.426 58.200 -0.024 0.000 0.974 87 S CB -1.201 61.996 63.200 -0.004 0.000 0.786 87 S HN 0.814 nan 8.310 nan 0.000 0.492 88 G N 2.154 110.943 108.800 -0.018 0.000 2.440 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 88 G C 1.438 176.167 174.900 -0.285 0.000 1.154 88 G CA 1.257 46.336 45.100 -0.035 0.000 0.767 88 G HN 0.330 nan 8.290 nan 0.000 0.552 89 M N 0.480 119.795 119.600 -0.475 0.000 2.065 89 M HA -0.042 4.438 4.480 0.000 0.000 0.259 89 M C 2.343 178.461 176.300 -0.302 0.000 1.069 89 M CA 1.130 56.074 55.300 -0.593 0.000 1.110 89 M CB -1.117 31.205 32.600 -0.465 0.000 1.328 89 M HN 0.295 nan 8.290 nan 0.000 0.405 90 E N 0.206 120.293 120.200 -0.190 0.000 2.049 90 E HA -0.257 4.093 4.350 0.000 0.000 0.198 90 E C 1.943 178.481 176.600 -0.104 0.000 1.007 90 E CA 1.738 58.064 56.400 -0.123 0.000 0.809 90 E CB -0.322 29.326 29.700 -0.086 0.000 0.749 90 E HN 0.351 nan 8.360 nan 0.000 0.450 91 M N 0.522 120.065 119.600 -0.094 0.000 2.202 91 M HA -0.082 4.398 4.480 0.000 0.000 0.262 91 M C 1.919 178.179 176.300 -0.067 0.000 1.063 91 M CA 1.935 57.197 55.300 -0.063 0.000 1.097 91 M CB -0.422 32.155 32.600 -0.038 0.000 1.382 91 M HN 0.134 nan 8.290 nan 0.000 0.413 92 A N -1.140 121.613 122.820 -0.111 0.000 2.169 92 A HA 0.083 4.403 4.320 0.000 0.000 0.212 92 A C 1.855 179.387 177.584 -0.087 0.000 1.153 92 A CA 0.876 52.857 52.037 -0.094 0.000 0.756 92 A CB -0.423 18.491 19.000 -0.143 0.000 0.813 92 A HN 0.576 nan 8.150 nan 0.000 0.471 93 M N -1.416 118.122 119.600 -0.103 0.000 2.257 93 M HA 0.014 4.494 4.480 0.000 0.000 0.229 93 M C 1.993 178.260 176.300 -0.054 0.000 1.199 93 M CA 0.955 56.208 55.300 -0.079 0.000 1.186 93 M CB -0.552 31.991 32.600 -0.095 0.000 1.164 93 M HN 0.072 nan 8.290 nan 0.000 0.456 94 V N 0.901 120.782 119.914 -0.054 0.000 2.370 94 V HA -0.300 3.820 4.120 0.000 0.000 0.252 94 V C 2.310 178.385 176.094 -0.032 0.000 1.068 94 V CA 2.406 64.681 62.300 -0.041 0.000 1.061 94 V CB -1.536 30.263 31.823 -0.041 0.000 0.656 94 V HN 0.617 nan 8.190 nan 0.000 0.455 95 T N -0.548 113.987 114.554 -0.032 0.000 2.803 95 T HA -0.045 4.305 4.350 0.000 0.000 0.269 95 T C 1.513 176.202 174.700 -0.018 0.000 1.052 95 T CA 1.802 63.889 62.100 -0.023 0.000 1.136 95 T CB -0.164 68.692 68.868 -0.021 0.000 0.864 95 T HN 0.673 nan 8.240 nan 0.000 0.467 96 A N -0.743 122.066 122.820 -0.019 0.000 2.533 96 A HA 0.276 4.596 4.320 0.000 0.000 0.180 96 A C 1.835 179.410 177.584 -0.015 0.000 1.566 96 A CA -0.293 51.736 52.037 -0.014 0.000 1.153 96 A CB 0.331 19.326 19.000 -0.008 0.000 1.462 96 A HN 0.035 nan 8.150 nan 0.000 0.523 97 K N 1.381 121.770 120.400 -0.019 0.000 2.001 97 K HA -0.122 4.198 4.320 0.000 0.000 0.208 97 K C 1.290 177.877 176.600 -0.020 0.000 1.048 97 K CA 1.670 57.947 56.287 -0.017 0.000 0.932 97 K CB -0.507 31.982 32.500 -0.018 0.000 0.715 97 K HN 0.827 nan 8.250 nan 0.000 0.437 98 Q N 0.951 120.737 119.800 -0.023 0.000 2.642 98 Q HA 0.430 4.770 4.340 0.000 0.000 0.319 98 Q C -0.231 175.754 176.000 -0.024 0.000 1.030 98 Q CA -0.336 55.453 55.803 -0.024 0.000 0.943 98 Q CB 0.023 28.748 28.738 -0.022 0.000 1.323 98 Q HN 0.023 nan 8.270 nan 0.000 0.419 99 A N 1.188 123.993 122.820 -0.025 0.000 2.346 99 A HA 0.195 4.515 4.320 0.000 0.000 0.252 99 A C 0.971 178.539 177.584 -0.026 0.000 1.089 99 A CA -0.514 51.510 52.037 -0.022 0.000 0.797 99 A CB 0.467 19.455 19.000 -0.020 0.000 1.047 99 A HN 0.616 nan 8.150 nan 0.000 0.494 100 R N 0.463 120.950 120.500 -0.022 0.000 2.185 100 R HA -0.145 4.195 4.340 0.000 0.000 0.247 100 R C 1.680 177.963 176.300 -0.029 0.000 1.159 100 R CA 1.723 57.810 56.100 -0.022 0.000 0.988 100 R CB -0.412 29.878 30.300 -0.017 0.000 0.871 100 R HN 0.817 nan 8.270 nan 0.000 0.458 101 S N 0.379 116.060 115.700 -0.031 0.000 2.786 101 S HA 0.019 4.489 4.470 0.000 0.000 0.223 101 S C 1.156 175.720 174.600 -0.060 0.000 0.956 101 S CA 0.369 58.547 58.200 -0.037 0.000 0.961 101 S CB -0.153 63.029 63.200 -0.029 0.000 0.784 101 S HN 0.454 nan 8.310 nan 0.000 0.519 102 R N -1.407 119.052 120.500 -0.068 0.000 4.105 102 R HA 0.247 4.587 4.340 0.000 0.000 0.041 102 R C 1.590 177.839 176.300 -0.086 0.000 0.789 102 R CA 0.090 56.123 56.100 -0.112 0.000 2.377 102 R CB -1.347 28.874 30.300 -0.132 0.000 1.294 102 R HN 0.338 nan 8.270 nan 0.000 0.464 103 G N 3.259 112.026 108.800 -0.056 0.000 2.678 103 G HA2 -0.456 3.504 3.960 0.000 0.000 0.362 103 G HA3 -0.456 3.504 3.960 0.000 0.000 0.362 103 G C 0.513 175.399 174.900 -0.023 0.000 1.169 103 G CA 2.244 47.324 45.100 -0.034 0.000 0.933 103 G HN 0.855 nan 8.290 nan 0.000 0.587 104 M N -2.714 116.878 119.600 -0.013 0.000 7.319 104 M HA -0.175 4.305 4.480 0.000 0.000 0.157 104 M C 0.261 176.567 176.300 0.010 0.000 0.480 104 M CA 1.175 56.478 55.300 0.006 0.000 1.311 104 M CB -1.080 31.536 32.600 0.026 0.000 0.421 104 M HN 1.056 nan 8.290 nan 0.000 0.200 105 T N 4.343 118.908 114.554 0.019 0.000 2.736 105 T HA 0.282 4.632 4.350 0.000 0.000 0.275 105 T C -2.300 172.407 174.700 0.013 0.000 0.962 105 T CA -0.546 61.562 62.100 0.014 0.000 1.214 105 T CB -0.602 68.276 68.868 0.018 0.000 0.904 105 T HN 0.285 nan 8.240 nan 0.000 0.529 106 P HA 0.322 nan 4.420 nan 0.000 0.277 106 P C -0.721 176.566 177.300 -0.022 0.000 1.240 106 P CA -0.448 62.646 63.100 -0.010 0.000 0.798 106 P CB 0.921 32.610 31.700 -0.019 0.000 0.979 107 T N 2.569 117.100 114.554 -0.038 0.000 3.755 107 T HA 0.306 4.656 4.350 0.000 0.000 0.327 107 T C 0.139 174.767 174.700 -0.120 0.000 0.801 107 T CA -0.358 61.701 62.100 -0.069 0.000 1.026 107 T CB -0.184 68.649 68.868 -0.058 0.000 1.040 107 T HN 0.224 nan 8.240 nan 0.000 0.470 108 I N 2.218 122.712 120.570 -0.127 0.000 2.638 108 I HA 0.606 4.777 4.170 0.000 0.000 0.286 108 I C 0.616 176.580 176.117 -0.256 0.000 1.088 108 I CA -0.460 60.741 61.300 -0.165 0.000 1.397 108 I CB 0.903 38.830 38.000 -0.122 0.000 1.414 108 I HN 0.665 nan 8.210 nan 0.000 0.566 109 A N 7.070 129.681 122.820 -0.349 0.000 2.522 109 A HA 0.617 4.937 4.320 0.000 0.000 0.285 109 A C -0.947 176.474 177.584 -0.272 0.000 1.198 109 A CA -0.515 51.236 52.037 -0.477 0.000 0.742 109 A CB 0.377 18.645 19.000 -1.220 0.000 1.176 109 A HN 0.508 nan 8.150 nan 0.000 0.444 110 L N 2.642 123.771 121.223 -0.156 0.000 2.315 110 L HA 0.282 4.622 4.340 0.000 0.000 0.283 110 L C 0.616 177.475 176.870 -0.019 0.000 1.089 110 L CA 0.644 55.440 54.840 -0.073 0.000 0.833 110 L CB 0.516 42.539 42.059 -0.060 0.000 1.170 110 L HN 0.697 nan 8.230 nan 0.000 0.442 111 L N 2.462 123.704 121.223 0.031 0.000 2.928 111 L HA 0.170 4.510 4.340 0.000 0.000 0.246 111 L C 0.639 177.546 176.870 0.061 0.000 1.239 111 L CA -0.331 54.550 54.840 0.069 0.000 1.035 111 L CB -0.406 41.729 42.059 0.127 0.000 1.360 111 L HN 0.693 nan 8.230 nan 0.000 0.529 112 T N -3.206 111.376 114.554 0.047 0.000 2.871 112 T HA -0.011 4.339 4.350 0.000 0.000 0.296 112 T C -0.039 174.693 174.700 0.053 0.000 0.998 112 T CA -0.426 61.709 62.100 0.059 0.000 1.162 112 T CB 0.815 69.713 68.868 0.049 0.000 0.947 112 T HN 0.094 nan 8.240 nan 0.000 0.536 113 D N 2.739 123.176 120.400 0.060 0.000 2.325 113 D HA 0.495 5.135 4.640 0.000 0.000 0.251 113 D C 1.182 177.513 176.300 0.050 0.000 1.196 113 D CA 1.349 55.381 54.000 0.053 0.000 0.866 113 D CB -0.171 40.660 40.800 0.051 0.000 1.101 113 D HN 1.049 nan 8.370 nan 0.000 0.476 114 G N 3.391 112.220 108.800 0.048 0.000 2.601 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 114 G C 0.249 175.174 174.900 0.041 0.000 1.294 114 G CA -0.313 44.814 45.100 0.045 0.000 0.912 114 G HN 0.660 nan 8.290 nan 0.000 0.574 115 R N -0.250 120.273 120.500 0.038 0.000 2.745 115 R HA 0.554 4.894 4.340 0.000 0.000 0.251 115 R C 0.793 177.118 176.300 0.041 0.000 1.257 115 R CA 0.223 56.344 56.100 0.035 0.000 1.102 115 R CB -0.092 30.226 30.300 0.030 0.000 1.151 115 R HN 1.165 nan 8.270 nan 0.000 0.571 116 G N -0.925 107.898 108.800 0.038 0.000 2.659 116 G HA2 0.168 4.128 3.960 0.000 0.000 0.296 116 G HA3 0.168 4.128 3.960 0.000 0.000 0.296 116 G C -0.436 174.487 174.900 0.038 0.000 1.369 116 G CA -0.570 44.559 45.100 0.047 0.000 0.937 116 G HN 0.383 nan 8.290 nan 0.000 0.485 117 N N -0.223 118.501 118.700 0.040 0.000 2.278 117 N HA 0.059 4.799 4.740 0.000 0.000 0.181 117 N C 1.013 176.541 175.510 0.030 0.000 1.023 117 N CA 0.457 53.526 53.050 0.031 0.000 0.862 117 N CB 0.059 38.562 38.487 0.028 0.000 1.003 117 N HN 0.490 nan 8.380 nan 0.000 0.431 118 I N 1.861 122.454 120.570 0.038 0.000 2.533 118 I HA 0.105 4.275 4.170 0.000 0.000 0.284 118 I C 0.656 176.789 176.117 0.026 0.000 1.109 118 I CA -0.602 60.718 61.300 0.033 0.000 1.412 118 I CB 0.673 38.699 38.000 0.044 0.000 1.396 118 I HN 0.019 nan 8.210 nan 0.000 0.543 119 A N 6.842 129.673 122.820 0.018 0.000 2.466 119 A HA 0.242 4.562 4.320 0.000 0.000 0.238 119 A C 1.043 178.632 177.584 0.008 0.000 1.074 119 A CA -0.062 51.983 52.037 0.012 0.000 0.774 119 A CB 0.391 19.397 19.000 0.009 0.000 1.015 119 A HN 0.844 nan 8.150 nan 0.000 0.498 120 L N 0.293 121.519 121.223 0.003 0.000 2.013 120 L HA -0.029 4.311 4.340 0.000 0.000 0.204 120 L C 1.554 178.421 176.870 -0.005 0.000 1.081 120 L CA 1.403 56.241 54.840 -0.004 0.000 0.751 120 L CB -0.948 41.107 42.059 -0.007 0.000 0.901 120 L HN 0.921 nan 8.230 nan 0.000 0.440 121 D N -0.431 119.967 120.400 -0.004 0.000 4.334 121 D HA -0.342 4.298 4.640 0.000 0.000 0.351 121 D C 1.523 177.818 176.300 -0.007 0.000 0.494 121 D CA 2.216 56.213 54.000 -0.005 0.000 1.077 121 D CB -1.481 39.318 40.800 -0.002 0.000 0.498 121 D HN 0.451 nan 8.370 nan 0.000 0.289 122 G N -1.012 107.784 108.800 -0.007 0.000 2.446 122 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 122 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 122 G C 1.542 176.434 174.900 -0.013 0.000 1.168 122 G CA 3.202 48.297 45.100 -0.009 0.000 0.771 122 G HN 0.624 nan 8.290 nan 0.000 0.551 123 T N -0.027 114.517 114.554 -0.016 0.000 2.759 123 T HA 0.043 4.393 4.350 0.000 0.000 0.269 123 T C 2.579 177.264 174.700 -0.025 0.000 1.042 123 T CA 1.945 64.030 62.100 -0.024 0.000 1.140 123 T CB -0.546 68.304 68.868 -0.029 0.000 0.864 123 T HN 0.431 nan 8.240 nan 0.000 0.455 124 A N 2.713 125.521 122.820 -0.021 0.000 1.908 124 A HA -0.173 4.147 4.320 0.000 0.000 0.218 124 A C 2.454 180.026 177.584 -0.020 0.000 1.181 124 A CA 1.756 53.780 52.037 -0.021 0.000 0.627 124 A CB -0.811 18.180 19.000 -0.016 0.000 0.818 124 A HN 0.640 nan 8.150 nan 0.000 0.445 125 N N -1.058 117.632 118.700 -0.017 0.000 2.300 125 N HA -0.103 4.637 4.740 0.000 0.000 0.179 125 N C 1.890 177.389 175.510 -0.018 0.000 1.016 125 N CA 0.977 54.017 53.050 -0.016 0.000 0.876 125 N CB -0.200 38.280 38.487 -0.012 0.000 0.979 125 N HN 0.552 nan 8.380 nan 0.000 0.432 126 R N 1.747 122.235 120.500 -0.020 0.000 2.237 126 R HA -0.062 4.279 4.340 0.000 0.000 0.219 126 R C 1.927 178.211 176.300 -0.027 0.000 1.080 126 R CA 0.607 56.693 56.100 -0.022 0.000 0.995 126 R CB 0.063 30.349 30.300 -0.024 0.000 0.875 126 R HN 0.140 nan 8.270 nan 0.000 0.462 127 E N 1.295 121.477 120.200 -0.030 0.000 2.114 127 E HA -0.243 4.107 4.350 0.000 0.000 0.199 127 E C 1.782 178.364 176.600 -0.031 0.000 1.008 127 E CA 1.444 57.823 56.400 -0.035 0.000 0.810 127 E CB -0.201 29.478 29.700 -0.036 0.000 0.739 127 E HN 0.459 nan 8.360 nan 0.000 0.456 128 L N 0.057 121.265 121.223 -0.025 0.000 2.189 128 L HA -0.221 4.119 4.340 0.000 0.000 0.214 128 L C 2.616 179.473 176.870 -0.021 0.000 1.097 128 L CA 1.261 56.088 54.840 -0.022 0.000 0.764 128 L CB -0.534 41.514 42.059 -0.018 0.000 0.900 128 L HN 0.129 nan 8.230 nan 0.000 0.436 129 A N -0.260 122.547 122.820 -0.022 0.000 2.021 129 A HA 0.077 4.397 4.320 0.000 0.000 0.216 129 A C 2.322 179.892 177.584 -0.024 0.000 1.163 129 A CA 1.157 53.182 52.037 -0.021 0.000 0.676 129 A CB -0.588 18.400 19.000 -0.020 0.000 0.818 129 A HN 0.407 nan 8.150 nan 0.000 0.453 130 G N -1.206 107.576 108.800 -0.030 0.000 2.662 130 G HA2 0.285 4.245 3.960 0.000 0.000 0.212 130 G HA3 0.285 4.245 3.960 0.000 0.000 0.212 130 G C 0.110 174.989 174.900 -0.035 0.000 1.141 130 G CA 0.353 45.432 45.100 -0.034 0.000 0.797 130 G HN 0.526 nan 8.290 nan 0.000 0.531 131 E N 0.365 120.545 120.200 -0.033 0.000 7.423 131 E HA -0.131 4.219 4.350 0.000 0.000 0.390 131 E C -0.785 175.790 176.600 -0.042 0.000 0.628 131 E CA 0.075 56.456 56.400 -0.032 0.000 1.042 131 E CB -0.252 29.433 29.700 -0.025 0.000 0.940 131 E HN 0.381 nan 8.360 nan 0.000 0.271 132 Q N -2.186 117.588 119.800 -0.044 0.000 3.177 132 Q HA -0.098 4.242 4.340 0.000 0.000 0.038 132 Q C -1.084 174.871 176.000 -0.074 0.000 1.678 132 Q CA 1.592 57.362 55.803 -0.055 0.000 0.268 132 Q CB -1.018 27.687 28.738 -0.055 0.000 0.584 132 Q HN 0.991 nan 8.270 nan 0.000 0.322 133 A N 2.111 124.884 122.820 -0.078 0.000 2.611 133 A HA 0.612 4.932 4.320 0.000 0.000 0.282 133 A C 0.180 177.707 177.584 -0.094 0.000 1.114 133 A CA 0.096 52.076 52.037 -0.094 0.000 0.800 133 A CB 0.750 19.705 19.000 -0.076 0.000 1.325 133 A HN 0.733 nan 8.150 nan 0.000 0.411 134 T N -0.637 113.841 114.554 -0.126 0.000 2.904 134 T HA 0.623 4.973 4.350 0.000 0.000 0.290 134 T C -0.123 174.521 174.700 -0.094 0.000 1.018 134 T CA -0.414 61.621 62.100 -0.109 0.000 1.075 134 T CB 1.332 70.118 68.868 -0.137 0.000 0.986 134 T HN 0.550 nan 8.240 nan 0.000 0.523 135 K N 1.859 122.222 120.400 -0.062 0.000 2.572 135 K HA 0.466 4.786 4.320 0.000 0.000 0.244 135 K C -1.364 175.219 176.600 -0.028 0.000 0.965 135 K CA -0.710 55.551 56.287 -0.043 0.000 0.943 135 K CB 0.811 33.291 32.500 -0.033 0.000 1.154 135 K HN 0.534 nan 8.250 nan 0.000 0.447 136 V N 4.165 124.070 119.914 -0.016 0.000 2.356 136 V HA 0.295 4.415 4.120 0.000 0.000 0.258 136 V C 0.477 176.567 176.094 -0.006 0.000 1.065 136 V CA -0.578 61.722 62.300 -0.001 0.000 0.935 136 V CB 0.585 32.428 31.823 0.033 0.000 1.061 136 V HN 0.861 nan 8.190 nan 0.000 0.484 137 A N 6.757 129.562 122.820 -0.024 0.000 3.017 137 A HA 0.111 4.431 4.320 0.000 0.000 0.283 137 A C 0.928 178.496 177.584 -0.027 0.000 1.892 137 A CA -0.073 51.947 52.037 -0.029 0.000 1.469 137 A CB -0.653 18.314 19.000 -0.055 0.000 0.999 137 A HN 0.727 nan 8.150 nan 0.000 0.605 138 R N 1.986 122.490 120.500 0.006 0.000 2.824 138 R HA 0.095 4.435 4.340 0.000 0.000 0.240 138 R C 0.633 176.962 176.300 0.047 0.000 1.548 138 R CA 0.566 56.681 56.100 0.025 0.000 1.119 138 R CB -0.044 30.279 30.300 0.037 0.000 1.189 138 R HN 0.646 nan 8.270 nan 0.000 0.596 139 A N 3.989 126.845 122.820 0.061 0.000 2.988 139 A HA 0.099 4.419 4.320 0.000 0.000 0.288 139 A C 1.552 179.243 177.584 0.178 0.000 1.385 139 A CA -0.368 51.751 52.037 0.137 0.000 1.001 139 A CB -0.194 18.946 19.000 0.232 0.000 1.071 139 A HN 0.428 nan 8.150 nan 0.000 0.608 140 I N -0.330 120.318 120.570 0.129 0.000 2.058 140 I HA -0.201 3.969 4.170 0.000 0.000 0.235 140 I C 2.488 178.677 176.117 0.120 0.000 1.053 140 I CA 1.571 62.955 61.300 0.140 0.000 1.313 140 I CB -1.148 36.914 38.000 0.104 0.000 1.039 140 I HN 0.425 nan 8.210 nan 0.000 0.396 141 R N 1.207 121.759 120.500 0.087 0.000 2.120 141 R HA -0.029 4.311 4.340 0.000 0.000 0.234 141 R C 2.171 178.505 176.300 0.058 0.000 1.123 141 R CA 1.458 57.596 56.100 0.064 0.000 0.975 141 R CB -0.710 29.620 30.300 0.050 0.000 0.866 141 R HN 0.424 nan 8.270 nan 0.000 0.446 142 A N -0.847 122.017 122.820 0.074 0.000 2.125 142 A HA -0.068 4.252 4.320 0.000 0.000 0.219 142 A C 1.909 179.518 177.584 0.042 0.000 1.156 142 A CA 1.590 53.667 52.037 0.067 0.000 0.671 142 A CB -0.359 18.699 19.000 0.097 0.000 0.794 142 A HN 0.334 nan 8.150 nan 0.000 0.459 143 S N -0.569 115.161 115.700 0.050 0.000 2.515 143 S HA 0.037 4.507 4.470 0.000 0.000 0.231 143 S C 1.752 176.327 174.600 -0.041 0.000 0.987 143 S CA 0.695 58.879 58.200 -0.026 0.000 0.936 143 S CB -0.098 63.110 63.200 0.014 0.000 0.766 143 S HN 0.747 nan 8.310 nan 0.000 0.528 144 G N 1.134 109.927 108.800 -0.011 0.000 2.683 144 G HA2 0.227 4.187 3.960 0.000 0.000 0.213 144 G HA3 0.227 4.187 3.960 0.000 0.000 0.213 144 G C 0.363 175.251 174.900 -0.020 0.000 1.142 144 G CA 0.153 45.242 45.100 -0.018 0.000 0.793 144 G HN 0.466 nan 8.290 nan 0.000 0.534 145 M N -1.673 117.917 119.600 -0.016 0.000 2.471 145 M HA 0.436 4.916 4.480 0.000 0.000 0.284 145 M C -3.493 172.799 176.300 -0.013 0.000 1.203 145 M CA -2.805 52.487 55.300 -0.014 0.000 0.915 145 M CB 0.847 33.444 32.600 -0.004 0.000 1.734 145 M HN -0.265 nan 8.290 nan 0.000 0.485 146 P HA 0.197 nan 4.420 nan 0.000 0.250 146 P C 0.600 177.902 177.300 0.004 0.000 1.198 146 P CA 0.571 63.665 63.100 -0.010 0.000 1.118 146 P CB -0.016 31.678 31.700 -0.009 0.000 1.208 147 A N 3.654 126.483 122.820 0.014 0.000 1.835 147 A HA -0.159 4.161 4.320 0.000 0.000 0.215 147 A C 1.787 179.387 177.584 0.026 0.000 1.199 147 A CA 2.197 54.251 52.037 0.028 0.000 0.615 147 A CB -1.064 17.965 19.000 0.049 0.000 0.838 147 A HN 0.337 nan 8.150 nan 0.000 0.444 148 V N -1.159 118.773 119.914 0.029 0.000 0.643 148 V HA -0.473 3.647 4.120 0.000 0.000 0.092 148 V C 1.970 178.079 176.094 0.025 0.000 1.388 148 V CA 2.594 64.909 62.300 0.025 0.000 3.247 148 V CB -1.654 30.179 31.823 0.016 0.000 0.496 148 V HN 0.591 nan 8.190 nan 0.000 0.497 149 I N 0.036 120.619 120.570 0.021 0.000 2.226 149 I HA -0.240 3.930 4.170 0.000 0.000 0.245 149 I C 2.268 178.399 176.117 0.023 0.000 1.100 149 I CA 2.427 63.739 61.300 0.019 0.000 1.374 149 I CB -0.337 37.673 38.000 0.017 0.000 1.057 149 I HN 0.477 nan 8.210 nan 0.000 0.413 150 I N 1.149 121.736 120.570 0.028 0.000 2.127 150 I HA -0.339 3.831 4.170 0.000 0.000 0.241 150 I C 2.032 178.169 176.117 0.034 0.000 1.075 150 I CA 1.984 63.304 61.300 0.033 0.000 1.334 150 I CB -0.715 37.309 38.000 0.041 0.000 1.040 150 I HN 0.253 nan 8.210 nan 0.000 0.405 151 D N 0.412 120.836 120.400 0.041 0.000 2.123 151 D HA -0.175 4.465 4.640 0.000 0.000 0.196 151 D C 2.053 178.368 176.300 0.026 0.000 0.992 151 D CA 1.827 55.851 54.000 0.040 0.000 0.833 151 D CB -0.325 40.506 40.800 0.053 0.000 0.954 151 D HN 0.283 nan 8.370 nan 0.000 0.455 152 T N -0.238 114.330 114.554 0.023 0.000 2.915 152 T HA -0.058 4.292 4.350 0.000 0.000 0.269 152 T C 1.952 176.660 174.700 0.013 0.000 1.071 152 T CA 1.148 63.258 62.100 0.016 0.000 1.132 152 T CB -0.191 68.686 68.868 0.015 0.000 0.878 152 T HN 0.237 nan 8.240 nan 0.000 0.479 153 A N 0.935 123.764 122.820 0.016 0.000 2.072 153 A HA 0.176 4.496 4.320 0.000 0.000 0.216 153 A C 2.190 179.780 177.584 0.011 0.000 1.156 153 A CA 0.600 52.645 52.037 0.013 0.000 0.701 153 A CB -0.299 18.710 19.000 0.017 0.000 0.816 153 A HN 0.271 nan 8.150 nan 0.000 0.458 154 M N -0.483 119.125 119.600 0.012 0.000 2.236 154 M HA 0.031 4.511 4.480 0.000 0.000 0.266 154 M C 2.091 178.391 176.300 0.000 0.000 1.070 154 M CA 1.017 56.322 55.300 0.007 0.000 1.137 154 M CB -1.075 31.531 32.600 0.010 0.000 1.378 154 M HN 0.402 nan 8.290 nan 0.000 0.426 155 R N 0.489 120.990 120.500 0.002 0.000 2.088 155 R HA -0.091 4.249 4.340 0.000 0.000 0.232 155 R C -1.147 175.149 176.300 -0.006 0.000 1.136 155 R CA 1.141 57.240 56.100 -0.002 0.000 0.926 155 R CB -1.951 28.350 30.300 0.002 0.000 0.837 155 R HN 0.261 nan 8.270 nan 0.000 0.429 156 P HA 0.040 nan 4.420 nan 0.000 0.241 156 P C -1.013 176.281 177.300 -0.010 0.000 1.760 156 P CA 0.837 63.933 63.100 -0.007 0.000 1.081 156 P CB -0.042 31.656 31.700 -0.003 0.000 1.975 157 N N 0.505 119.196 118.700 -0.015 0.000 2.559 157 N HA 0.149 4.889 4.740 0.000 0.000 0.247 157 N C -1.734 173.759 175.510 -0.029 0.000 1.063 157 N CA -0.153 52.884 53.050 -0.021 0.000 0.876 157 N CB -0.314 38.159 38.487 -0.022 0.000 1.608 157 N HN 0.297 nan 8.380 nan 0.000 0.467 158 P HA 0.171 nan 4.420 nan 0.000 0.282 158 P C -0.490 176.792 177.300 -0.029 0.000 1.286 158 P CA -0.025 63.054 63.100 -0.035 0.000 0.777 158 P CB 0.612 32.291 31.700 -0.034 0.000 1.184 159 A N -0.175 122.626 122.820 -0.031 0.000 2.529 159 A HA 0.353 4.673 4.320 0.000 0.000 0.269 159 A C -0.040 177.532 177.584 -0.021 0.000 1.509 159 A CA -0.547 51.475 52.037 -0.025 0.000 0.857 159 A CB -0.858 18.126 19.000 -0.027 0.000 1.531 159 A HN 0.491 nan 8.150 nan 0.000 0.541 160 L N 0.059 121.271 121.223 -0.018 0.000 2.615 160 L HA 0.122 4.462 4.340 0.000 0.000 0.284 160 L C -0.478 176.384 176.870 -0.014 0.000 1.237 160 L CA 0.341 55.173 54.840 -0.014 0.000 0.905 160 L CB -0.269 41.782 42.059 -0.012 0.000 1.149 160 L HN 0.493 nan 8.230 nan 0.000 0.499 161 V N 2.416 122.323 119.914 -0.012 0.000 4.700 161 V HA -0.217 3.903 4.120 0.000 0.000 0.388 161 V C 0.641 176.726 176.094 -0.014 0.000 0.654 161 V CA 0.840 63.133 62.300 -0.011 0.000 1.587 161 V CB -1.365 30.452 31.823 -0.010 0.000 1.932 161 V HN 0.953 nan 8.190 nan 0.000 0.480 162 D N 2.620 123.012 120.400 -0.013 0.000 2.097 162 D HA -0.091 4.549 4.640 0.000 0.000 0.197 162 D C 1.946 178.237 176.300 -0.015 0.000 0.984 162 D CA 1.600 55.591 54.000 -0.015 0.000 0.826 162 D CB 0.013 40.805 40.800 -0.013 0.000 0.973 162 D HN 0.653 nan 8.370 nan 0.000 0.460 163 L N 0.587 121.804 121.223 -0.010 0.000 2.103 163 L HA -0.242 4.098 4.340 0.000 0.000 0.215 163 L C 1.993 178.858 176.870 -0.009 0.000 1.080 163 L CA 1.245 56.080 54.840 -0.008 0.000 0.764 163 L CB -0.615 41.441 42.059 -0.004 0.000 0.890 163 L HN 0.085 nan 8.230 nan 0.000 0.435 164 A N -0.782 122.031 122.820 -0.011 0.000 2.327 164 A HA 0.119 4.439 4.320 0.000 0.000 0.228 164 A C 1.818 179.391 177.584 -0.019 0.000 1.275 164 A CA 0.219 52.249 52.037 -0.012 0.000 0.875 164 A CB -0.263 18.730 19.000 -0.012 0.000 0.925 164 A HN 0.438 nan 8.150 nan 0.000 0.493 165 R N -1.348 119.138 120.500 -0.022 0.000 2.688 165 R HA 0.051 4.391 4.340 0.000 0.000 0.236 165 R C -0.279 176.003 176.300 -0.030 0.000 0.981 165 R CA 0.770 56.851 56.100 -0.032 0.000 1.139 165 R CB 0.332 30.608 30.300 -0.040 0.000 1.677 165 R HN 0.429 nan 8.270 nan 0.000 0.554 166 T N 0.666 115.206 114.554 -0.023 0.000 2.729 166 T HA 0.534 4.884 4.350 0.000 0.000 0.296 166 T C 0.144 174.832 174.700 -0.021 0.000 0.928 166 T CA -0.311 61.776 62.100 -0.023 0.000 1.045 166 T CB 1.102 69.958 68.868 -0.020 0.000 0.902 166 T HN -0.174 nan 8.240 nan 0.000 0.500 167 M N 2.826 122.412 119.600 -0.023 0.000 2.393 167 M HA 0.419 4.899 4.480 0.000 0.000 0.316 167 M C -0.234 176.036 176.300 -0.049 0.000 1.087 167 M CA -1.074 54.211 55.300 -0.025 0.000 0.937 167 M CB 1.713 34.309 32.600 -0.007 0.000 1.668 167 M HN 0.755 nan 8.290 nan 0.000 0.438 168 D N 2.156 122.510 120.400 -0.078 0.000 2.357 168 D HA 0.543 5.183 4.640 0.000 0.000 0.242 168 D C -0.459 175.758 176.300 -0.139 0.000 1.153 168 D CA 0.128 54.028 54.000 -0.166 0.000 0.918 168 D CB 0.942 41.600 40.800 -0.237 0.000 1.181 168 D HN 0.738 nan 8.370 nan 0.000 0.435 169 A N 2.335 125.038 122.820 -0.195 0.000 3.411 169 A HA 0.148 4.468 4.320 0.000 0.000 0.238 169 A C 0.102 177.674 177.584 -0.021 0.000 1.140 169 A CA -0.523 51.470 52.037 -0.074 0.000 0.980 169 A CB -0.297 18.688 19.000 -0.025 0.000 1.371 169 A HN 0.651 nan 8.150 nan 0.000 0.700 170 H N -0.168 118.949 119.070 0.079 0.000 2.270 170 H HA -0.044 4.512 4.556 0.000 0.000 0.299 170 H C 0.105 175.537 175.328 0.172 0.000 1.077 170 H CA 1.932 58.039 56.048 0.098 0.000 1.294 170 H CB -0.040 29.772 29.762 0.082 0.000 1.371 170 H HN 0.592 nan 8.280 nan 0.000 0.491 171 Y N 0.826 121.213 120.300 0.144 0.000 2.360 171 Y HA 0.202 4.752 4.550 0.000 0.000 0.337 171 Y C 1.272 177.203 175.900 0.052 0.000 1.039 171 Y CA -1.468 56.680 58.100 0.080 0.000 1.109 171 Y CB 0.481 38.980 38.460 0.064 0.000 1.201 171 Y HN -0.062 nan 8.280 nan 0.000 0.458 172 I N 3.449 123.856 120.570 -0.272 0.000 2.502 172 I HA -0.307 3.863 4.170 0.000 0.000 0.258 172 I C 2.025 177.932 176.117 -0.349 0.000 1.172 172 I CA 1.551 62.677 61.300 -0.289 0.000 1.430 172 I CB -0.531 37.309 38.000 -0.265 0.000 1.086 172 I HN 0.718 nan 8.210 nan 0.000 0.440 173 A N 1.218 123.686 122.820 -0.586 0.000 1.968 173 A HA -0.036 4.284 4.320 0.000 0.000 0.217 173 A C 2.308 179.829 177.584 -0.104 0.000 1.169 173 A CA 0.885 52.734 52.037 -0.313 0.000 0.638 173 A CB -0.508 18.324 19.000 -0.280 0.000 0.812 173 A HN 0.380 nan 8.150 nan 0.000 0.446 174 L N -0.542 120.658 121.223 -0.038 0.000 2.012 174 L HA -0.137 4.204 4.340 0.000 0.000 0.210 174 L C -0.441 176.427 176.870 -0.003 0.000 1.073 174 L CA 1.478 56.329 54.840 0.017 0.000 0.748 174 L CB -1.716 40.379 42.059 0.061 0.000 0.891 174 L HN 0.193 nan 8.230 nan 0.000 0.431 175 P HA -0.238 nan 4.420 nan 0.000 0.218 175 P C 1.274 178.570 177.300 -0.008 0.000 1.147 175 P CA 1.498 64.593 63.100 -0.009 0.000 0.827 175 P CB -0.202 31.487 31.700 -0.018 0.000 0.778 176 R N -0.542 119.945 120.500 -0.021 0.000 2.096 176 R HA -0.045 4.295 4.340 0.000 0.000 0.235 176 R C 2.057 178.360 176.300 0.004 0.000 1.127 176 R CA 1.741 57.830 56.100 -0.018 0.000 0.968 176 R CB -1.394 28.888 30.300 -0.030 0.000 0.861 176 R HN 0.059 nan 8.270 nan 0.000 0.440 177 A N 1.393 124.218 122.820 0.009 0.000 1.929 177 A HA -0.094 4.226 4.320 0.000 0.000 0.216 177 A C 2.294 179.902 177.584 0.041 0.000 1.176 177 A CA 1.551 53.600 52.037 0.020 0.000 0.628 177 A CB -0.755 18.255 19.000 0.017 0.000 0.816 177 A HN 0.635 nan 8.150 nan 0.000 0.444 178 T N -2.243 112.332 114.554 0.034 0.000 2.985 178 T HA 0.216 4.566 4.350 0.000 0.000 0.266 178 T C 1.924 176.657 174.700 0.054 0.000 1.076 178 T CA 1.200 63.325 62.100 0.041 0.000 1.135 178 T CB -0.448 68.437 68.868 0.027 0.000 0.890 178 T HN 0.504 nan 8.240 nan 0.000 0.480 179 A N 2.151 125.000 122.820 0.050 0.000 1.859 179 A HA -0.274 4.046 4.320 0.000 0.000 0.218 179 A C 2.185 179.803 177.584 0.056 0.000 1.209 179 A CA 2.453 54.517 52.037 0.045 0.000 0.639 179 A CB -1.570 17.436 19.000 0.011 0.000 0.835 179 A HN 0.755 nan 8.150 nan 0.000 0.450 180 H N -0.112 118.950 119.070 -0.013 0.000 2.319 180 H HA -0.104 4.452 4.556 0.000 0.000 0.299 180 H C 2.010 177.337 175.328 -0.003 0.000 1.092 180 H CA 2.257 58.295 56.048 -0.017 0.000 1.302 180 H CB -0.102 29.646 29.762 -0.023 0.000 1.373 180 H HN 0.511 nan 8.280 nan 0.000 0.497 181 K N -0.342 120.122 120.400 0.108 0.000 2.074 181 K HA -0.195 4.125 4.320 0.000 0.000 0.209 181 K C 2.295 178.887 176.600 -0.012 0.000 1.048 181 K CA 1.981 58.301 56.287 0.055 0.000 0.926 181 K CB -0.102 32.438 32.500 0.067 0.000 0.713 181 K HN 0.409 nan 8.250 nan 0.000 0.444 182 M N 0.159 119.761 119.600 0.002 0.000 2.123 182 M HA -0.084 4.396 4.480 0.000 0.000 0.263 182 M C 2.525 178.817 176.300 -0.014 0.000 1.069 182 M CA 1.361 56.667 55.300 0.010 0.000 1.133 182 M CB -0.388 32.248 32.600 0.061 0.000 1.356 182 M HN 0.210 nan 8.290 nan 0.000 0.415 183 A N 1.046 123.843 122.820 -0.038 0.000 1.859 183 A HA -0.245 4.075 4.320 0.000 0.000 0.217 183 A C 1.639 179.147 177.584 -0.128 0.000 1.198 183 A CA 2.553 54.548 52.037 -0.071 0.000 0.629 183 A CB -1.123 17.798 19.000 -0.132 0.000 0.830 183 A HN 0.431 nan 8.150 nan 0.000 0.446 184 D N -0.558 119.698 120.400 -0.240 0.000 2.116 184 D HA -0.120 4.520 4.640 0.000 0.000 0.193 184 D C 1.947 178.196 176.300 -0.085 0.000 0.998 184 D CA 1.546 55.428 54.000 -0.196 0.000 0.836 184 D CB -0.407 40.242 40.800 -0.251 0.000 0.951 184 D HN 0.212 nan 8.370 nan 0.000 0.449 185 V N 0.559 120.435 119.914 -0.063 0.000 2.295 185 V HA -0.210 3.910 4.120 0.000 0.000 0.246 185 V C 2.496 178.577 176.094 -0.023 0.000 1.049 185 V CA 1.217 63.498 62.300 -0.031 0.000 1.024 185 V CB -0.550 31.261 31.823 -0.021 0.000 0.648 185 V HN 0.245 nan 8.190 nan 0.000 0.447 186 L N 0.528 121.737 121.223 -0.023 0.000 2.079 186 L HA -0.126 4.214 4.340 0.000 0.000 0.210 186 L C 2.623 179.490 176.870 -0.004 0.000 1.081 186 L CA 1.700 56.532 54.840 -0.014 0.000 0.752 186 L CB -1.132 40.924 42.059 -0.005 0.000 0.896 186 L HN 0.492 nan 8.230 nan 0.000 0.433 187 G N -0.434 108.363 108.800 -0.006 0.000 2.422 187 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 187 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 187 G C 1.409 176.319 174.900 0.016 0.000 1.146 187 G CA 0.649 45.756 45.100 0.013 0.000 0.769 187 G HN 0.467 nan 8.290 nan 0.000 0.547 188 A N 0.137 122.960 122.820 0.005 0.000 2.370 188 A HA 0.716 5.036 4.320 0.000 0.000 0.238 188 A C 1.307 178.892 177.584 0.002 0.000 1.289 188 A CA 0.569 52.610 52.037 0.007 0.000 0.885 188 A CB -0.329 18.673 19.000 0.004 0.000 0.961 188 A HN 0.692 nan 8.150 nan 0.000 0.499 189 A N 0.540 123.360 122.820 0.000 0.000 2.505 189 A HA 0.505 4.825 4.320 0.000 0.000 0.271 189 A C -0.108 177.475 177.584 -0.002 0.000 1.112 189 A CA 0.416 52.451 52.037 -0.004 0.000 0.781 189 A CB -0.562 18.433 19.000 -0.009 0.000 1.059 189 A HN 0.498 nan 8.150 nan 0.000 0.508 190 L N 3.192 124.413 121.223 -0.003 0.000 2.462 190 L HA 0.323 4.663 4.340 0.000 0.000 0.255 190 L C 0.384 177.251 176.870 -0.004 0.000 1.076 190 L CA 0.060 54.899 54.840 -0.002 0.000 0.920 190 L CB 0.983 43.042 42.059 0.001 0.000 1.214 190 L HN 0.939 nan 8.230 nan 0.000 0.472 191 E N 1.046 121.242 120.200 -0.006 0.000 2.444 191 E HA 0.405 4.755 4.350 0.000 0.000 0.203 191 E C 0.320 176.916 176.600 -0.007 0.000 0.847 191 E CA 0.083 56.478 56.400 -0.007 0.000 1.142 191 E CB 1.212 30.906 29.700 -0.010 0.000 1.125 191 E HN 0.553 nan 8.360 nan 0.000 0.521 192 A N 0.000 122.816 122.820 -0.007 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 192 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486