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 2ddz_1_D DATA FIRST_RESID 3 DATA SEQUENCE SMELLIIKER RIDYDGSAIR SHWAYRNFGI LGDSLVVFRG KCNVKVEEMV DATA SEQUENCE DIEDLRLRKE IKGDDMVHYI LELFWHPDIL LASSLQKLLI ARLVELLWNY DATA SEQUENCE GIEASRRGDD IYVNGRKLSI SIATVSPVSI KIHIGLNVKT VGVPPGVDAI DATA SEQUENCE GLEELGIDPT EFMERSAKAL VEEIEKVRKD SLKVRWVT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.661 174.600 0.101 0.000 1.055 3 S CA 0.000 58.245 58.200 0.075 0.000 1.107 3 S CB 0.000 63.239 63.200 0.065 0.000 0.593 4 M N 2.137 121.791 119.600 0.090 0.000 2.325 4 M HA 0.476 4.956 4.480 -0.000 0.000 0.285 4 M C -2.176 174.170 176.300 0.076 0.000 1.119 4 M CA -0.388 54.971 55.300 0.098 0.000 0.959 4 M CB 1.959 34.621 32.600 0.104 0.000 1.737 4 M HN 0.199 nan 8.290 nan 0.000 0.486 5 E N 3.442 123.690 120.200 0.079 0.000 2.229 5 E HA 0.366 4.716 4.350 -0.000 0.000 0.283 5 E C -1.378 175.256 176.600 0.057 0.000 1.030 5 E CA -0.367 56.073 56.400 0.066 0.000 0.836 5 E CB 1.610 31.357 29.700 0.077 0.000 1.068 5 E HN 0.589 nan 8.360 nan 0.000 0.401 6 L N 5.237 126.483 121.223 0.039 0.000 2.298 6 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 6 L C -1.560 175.311 176.870 0.002 0.000 1.013 6 L CA -0.755 54.102 54.840 0.028 0.000 0.824 6 L CB 1.122 43.197 42.059 0.028 0.000 1.221 6 L HN 0.327 nan 8.230 nan 0.000 0.418 7 L N 6.808 128.017 121.223 -0.024 0.000 2.342 7 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 7 L C -1.179 175.646 176.870 -0.075 0.000 0.997 7 L CA -0.105 54.685 54.840 -0.083 0.000 0.838 7 L CB 1.264 43.198 42.059 -0.208 0.000 1.224 7 L HN 0.579 nan 8.230 nan 0.000 0.416 8 I N 6.493 127.034 120.570 -0.047 0.000 2.330 8 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 8 I C -0.237 175.868 176.117 -0.019 0.000 1.025 8 I CA -0.619 60.666 61.300 -0.025 0.000 1.197 8 I CB 1.151 39.141 38.000 -0.016 0.000 1.358 8 I HN 0.390 nan 8.210 nan 0.000 0.467 9 I N 7.246 127.818 120.570 0.002 0.000 2.453 9 I HA 0.038 4.208 4.170 -0.000 0.000 0.300 9 I C 1.231 177.381 176.117 0.054 0.000 1.159 9 I CA 0.458 61.773 61.300 0.027 0.000 1.379 9 I CB -0.317 37.720 38.000 0.063 0.000 1.460 9 I HN 0.621 nan 8.210 nan 0.000 0.601 10 K N 3.433 123.853 120.400 0.033 0.000 2.400 10 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 10 K C 1.088 177.712 176.600 0.039 0.000 1.033 10 K CA 0.619 56.926 56.287 0.034 0.000 1.021 10 K CB 0.510 33.024 32.500 0.022 0.000 0.808 10 K HN 0.558 nan 8.250 nan 0.000 0.505 11 E N 0.642 120.868 120.200 0.043 0.000 2.207 11 E HA 0.007 4.356 4.350 -0.000 0.000 0.197 11 E C 0.973 177.603 176.600 0.050 0.000 0.914 11 E CA 0.006 56.431 56.400 0.041 0.000 0.914 11 E CB 0.219 29.940 29.700 0.035 0.000 0.893 11 E HN 0.189 nan 8.360 nan 0.000 0.479 12 R N 0.717 121.253 120.500 0.060 0.000 2.523 12 R HA 0.534 4.874 4.340 -0.000 0.000 0.216 12 R C 0.125 176.481 176.300 0.093 0.000 1.279 12 R CA -0.671 55.470 56.100 0.068 0.000 1.015 12 R CB 0.590 30.929 30.300 0.065 0.000 1.756 12 R HN -0.176 nan 8.270 nan 0.000 0.528 13 R N -0.762 119.802 120.500 0.106 0.000 2.808 13 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 13 R C -1.080 175.322 176.300 0.170 0.000 0.995 13 R CA -0.805 55.385 56.100 0.150 0.000 0.917 13 R CB 2.221 32.599 30.300 0.130 0.000 1.217 13 R HN 0.503 nan 8.270 nan 0.000 0.471 14 I N 0.756 121.483 120.570 0.262 0.000 2.722 14 I HA 0.273 4.442 4.170 -0.000 0.000 0.295 14 I C -0.959 175.395 176.117 0.395 0.000 1.161 14 I CA -0.930 60.521 61.300 0.251 0.000 1.032 14 I CB 2.540 40.606 38.000 0.110 0.000 1.244 14 I HN 0.372 nan 8.210 nan 0.000 0.421 15 D N 2.782 123.354 120.400 0.286 0.000 2.332 15 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 15 D C -1.309 175.177 176.300 0.310 0.000 1.050 15 D CA 0.050 54.224 54.000 0.289 0.000 0.970 15 D CB 1.814 42.712 40.800 0.163 0.000 1.141 15 D HN 0.307 nan 8.370 nan 0.000 0.485 16 Y N 1.279 121.594 120.300 0.025 0.000 2.331 16 Y HA 0.219 4.769 4.550 0.001 0.000 0.334 16 Y C -0.415 175.412 175.900 -0.121 0.000 0.960 16 Y CA -0.875 57.121 58.100 -0.172 0.000 1.130 16 Y CB 1.178 39.182 38.460 -0.760 0.000 1.164 16 Y HN 0.235 nan 8.280 nan 0.000 0.458 17 D N 2.845 122.873 120.400 -0.620 0.000 2.535 17 D HA 0.221 4.861 4.640 -0.000 0.000 0.229 17 D C 1.299 177.158 176.300 -0.734 0.000 1.238 17 D CA 0.336 54.025 54.000 -0.519 0.000 0.824 17 D CB 0.277 40.935 40.800 -0.237 0.000 1.045 17 D HN 0.946 nan 8.370 nan 0.000 0.500 18 G N 0.703 108.608 108.800 -1.492 0.000 2.179 18 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.260 18 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.260 18 G C 1.054 175.666 174.900 -0.480 0.000 0.977 18 G CA 0.627 45.125 45.100 -1.004 0.000 0.641 18 G HN 0.449 nan 8.290 nan 0.000 0.533 19 S N 0.047 115.497 115.700 -0.417 0.000 2.406 19 S HA 0.289 4.759 4.470 -0.000 0.000 0.228 19 S C 2.626 177.088 174.600 -0.229 0.000 1.020 19 S CA 1.503 59.586 58.200 -0.196 0.000 0.965 19 S CB -0.307 62.839 63.200 -0.091 0.000 0.798 19 S HN 1.592 nan 8.310 nan 0.000 0.488 20 A N 0.461 123.008 122.820 -0.455 0.000 2.248 20 A HA 0.126 4.446 4.320 -0.000 0.000 0.210 20 A C 1.747 178.974 177.584 -0.594 0.000 1.174 20 A CA 0.585 51.894 52.037 -1.215 0.000 0.750 20 A CB -0.552 17.543 19.000 -1.508 0.000 0.780 20 A HN 0.569 nan 8.150 nan 0.000 0.478 21 I N -0.593 119.855 120.570 -0.204 0.000 3.059 21 I HA 0.040 4.210 4.170 -0.000 0.000 0.270 21 I C 1.070 177.178 176.117 -0.015 0.000 1.238 21 I CA 0.043 61.303 61.300 -0.066 0.000 1.478 21 I CB -0.196 37.794 38.000 -0.018 0.000 1.097 21 I HN 0.185 nan 8.210 nan 0.000 0.455 22 R N 0.660 121.169 120.500 0.016 0.000 2.694 22 R HA 0.203 4.543 4.340 -0.000 0.000 0.268 22 R C 0.739 177.137 176.300 0.163 0.000 1.061 22 R CA 0.270 56.425 56.100 0.092 0.000 1.133 22 R CB 0.207 30.580 30.300 0.122 0.000 1.020 22 R HN 0.343 nan 8.270 nan 0.000 0.475 23 S N 0.848 116.632 115.700 0.140 0.000 2.549 23 S HA -0.016 4.454 4.470 -0.000 0.000 0.286 23 S C 0.019 174.823 174.600 0.341 0.000 1.314 23 S CA -0.261 58.025 58.200 0.143 0.000 1.062 23 S CB 0.220 63.493 63.200 0.122 0.000 0.865 23 S HN 0.926 nan 8.310 nan 0.000 0.498 24 H N -1.354 117.917 119.070 0.334 0.000 3.080 24 H HA -0.177 4.379 4.556 -0.000 0.000 0.254 24 H C 0.259 175.805 175.328 0.364 0.000 1.179 24 H CA 1.152 57.447 56.048 0.411 0.000 1.144 24 H CB -1.937 28.041 29.762 0.359 0.000 1.261 24 H HN 0.845 nan 8.280 nan 0.000 0.333 25 W N 1.268 122.724 121.300 0.260 0.000 2.335 25 W HA -0.166 4.493 4.660 -0.001 0.000 0.311 25 W C 2.416 179.081 176.519 0.243 0.000 1.213 25 W CA 2.697 60.159 57.345 0.195 0.000 1.274 25 W CB -0.587 28.973 29.460 0.166 0.000 1.148 25 W HN 0.306 nan 8.180 nan 0.000 0.498 26 A N -0.882 122.215 122.820 0.463 0.000 1.933 26 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 26 A C 1.872 179.634 177.584 0.297 0.000 1.175 26 A CA 1.800 54.055 52.037 0.364 0.000 0.628 26 A CB -1.479 17.781 19.000 0.433 0.000 0.814 26 A HN 0.570 nan 8.150 nan 0.000 0.444 27 Y N 0.178 120.586 120.300 0.180 0.000 2.184 27 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 27 Y C 2.461 178.356 175.900 -0.007 0.000 1.129 27 Y CA 1.718 59.889 58.100 0.119 0.000 1.144 27 Y CB -0.551 38.031 38.460 0.204 0.000 0.995 27 Y HN 0.304 nan 8.280 nan 0.000 0.513 28 R N 0.120 120.543 120.500 -0.128 0.000 2.127 28 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 28 R C 1.219 177.255 176.300 -0.440 0.000 1.134 28 R CA 1.821 57.732 56.100 -0.315 0.000 0.975 28 R CB -0.161 30.057 30.300 -0.137 0.000 0.865 28 R HN 0.398 nan 8.270 nan 0.000 0.447 29 N N -1.275 117.069 118.700 -0.593 0.000 2.282 29 N HA 0.019 4.759 4.740 -0.000 0.000 0.185 29 N C -0.024 174.750 175.510 -1.226 0.000 1.099 29 N CA 0.556 53.011 53.050 -0.992 0.000 0.878 29 N CB 0.643 38.235 38.487 -1.491 0.000 0.993 29 N HN 0.169 nan 8.380 nan 0.000 0.481 30 F N -0.835 118.943 119.950 -0.286 0.000 2.915 30 F HA 0.323 4.850 4.527 0.000 0.000 0.347 30 F C 1.425 177.172 175.800 -0.088 0.000 1.104 30 F CA -0.208 57.685 58.000 -0.177 0.000 1.126 30 F CB 0.359 39.265 39.000 -0.157 0.000 1.145 30 F HN -0.081 nan 8.300 nan 0.000 0.541 31 G N 1.527 110.330 108.800 0.005 0.000 2.179 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 31 G C 0.074 175.165 174.900 0.318 0.000 1.010 31 G CA -0.001 45.144 45.100 0.074 0.000 0.736 31 G HN 0.175 nan 8.290 nan 0.000 0.513 32 I N 0.587 121.369 120.570 0.354 0.000 2.322 32 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 32 I C 0.511 176.804 176.117 0.294 0.000 1.060 32 I CA -1.023 60.443 61.300 0.277 0.000 1.309 32 I CB 0.884 39.019 38.000 0.224 0.000 1.415 32 I HN 0.102 nan 8.210 nan 0.000 0.492 33 L N 6.776 128.063 121.223 0.106 0.000 2.312 33 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 33 L C 0.620 177.409 176.870 -0.134 0.000 1.070 33 L CA 0.778 55.508 54.840 -0.182 0.000 0.805 33 L CB 1.138 43.030 42.059 -0.279 0.000 1.174 33 L HN 0.886 nan 8.230 nan 0.000 0.434 34 G N 3.671 112.300 108.800 -0.285 0.000 2.693 34 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 34 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 34 G C -0.815 174.216 174.900 0.219 0.000 1.354 34 G CA -0.353 44.626 45.100 -0.202 0.000 0.873 34 G HN 0.767 nan 8.290 nan 0.000 0.562 35 D N 0.940 121.524 120.400 0.307 0.000 2.658 35 D HA 0.416 5.055 4.640 -0.000 0.000 0.230 35 D C 0.871 177.272 176.300 0.169 0.000 1.118 35 D CA 1.667 55.818 54.000 0.251 0.000 0.848 35 D CB 0.500 41.428 40.800 0.212 0.000 1.160 35 D HN 1.288 nan 8.370 nan 0.000 0.497 36 S N 1.335 117.120 115.700 0.141 0.000 2.537 36 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 36 S C -1.335 173.328 174.600 0.105 0.000 1.142 36 S CA -1.156 57.121 58.200 0.128 0.000 0.870 36 S CB 1.672 64.978 63.200 0.176 0.000 1.112 36 S HN 0.248 nan 8.310 nan 0.000 0.466 37 L N 2.302 123.582 121.223 0.096 0.000 2.343 37 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 37 L C -1.509 175.428 176.870 0.111 0.000 0.996 37 L CA -0.510 54.392 54.840 0.103 0.000 0.831 37 L CB 1.535 43.644 42.059 0.083 0.000 1.232 37 L HN 0.693 nan 8.230 nan 0.000 0.413 38 V N 6.087 126.105 119.914 0.174 0.000 2.347 38 V HA 0.508 4.628 4.120 -0.000 0.000 0.280 38 V C -0.379 175.858 176.094 0.240 0.000 1.021 38 V CA -0.606 61.800 62.300 0.177 0.000 0.847 38 V CB 1.710 33.717 31.823 0.308 0.000 0.990 38 V HN 0.507 nan 8.190 nan 0.000 0.444 39 V N 7.022 127.007 119.914 0.119 0.000 2.357 39 V HA 0.635 4.755 4.120 -0.000 0.000 0.284 39 V C -0.368 175.792 176.094 0.110 0.000 1.018 39 V CA -0.435 61.839 62.300 -0.043 0.000 0.841 39 V CB 0.904 32.601 31.823 -0.210 0.000 0.991 39 V HN 0.783 nan 8.190 nan 0.000 0.437 40 F N 2.424 122.318 119.950 -0.093 0.000 2.675 40 F HA 0.852 5.379 4.527 -0.000 0.000 0.324 40 F C -0.553 175.253 175.800 0.010 0.000 1.106 40 F CA -1.727 56.274 58.000 0.002 0.000 0.970 40 F CB 1.788 40.861 39.000 0.122 0.000 1.385 40 F HN 0.379 nan 8.300 nan 0.000 0.489 41 R N 0.593 121.214 120.500 0.202 0.000 2.561 41 R HA 0.765 5.105 4.340 -0.000 0.000 0.297 41 R C -0.794 175.649 176.300 0.237 0.000 0.969 41 R CA -0.413 55.731 56.100 0.073 0.000 0.879 41 R CB 1.710 32.020 30.300 0.017 0.000 1.178 41 R HN 1.301 nan 8.270 nan 0.000 0.445 42 G N 2.444 111.383 108.800 0.231 0.000 2.428 42 G HA2 0.164 4.124 3.960 -0.000 0.000 0.305 42 G HA3 0.164 4.124 3.960 -0.000 0.000 0.305 42 G C -1.447 173.612 174.900 0.265 0.000 1.260 42 G CA -0.849 44.420 45.100 0.281 0.000 0.853 42 G HN 0.444 nan 8.290 nan 0.000 0.480 43 K N -1.457 119.095 120.400 0.253 0.000 2.118 43 K HA 0.554 4.874 4.320 -0.000 0.000 0.240 43 K C -0.919 175.872 176.600 0.318 0.000 1.035 43 K CA -0.260 56.154 56.287 0.213 0.000 0.899 43 K CB 1.521 34.104 32.500 0.138 0.000 1.085 43 K HN 0.497 nan 8.250 nan 0.000 0.498 44 C N 1.973 121.413 119.300 0.232 0.000 2.571 44 C HA 0.371 4.831 4.460 -0.000 0.000 0.343 44 C C -1.355 173.706 174.990 0.118 0.000 1.082 44 C CA -0.577 58.596 59.018 0.257 0.000 1.339 44 C CB -0.618 27.329 27.740 0.345 0.000 1.893 44 C HN 0.835 nan 8.230 nan 0.000 0.445 45 N N 4.891 123.614 118.700 0.038 0.000 2.725 45 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 45 N C -0.722 174.733 175.510 -0.091 0.000 1.402 45 N CA -0.178 52.865 53.050 -0.011 0.000 0.766 45 N CB 1.078 39.561 38.487 -0.006 0.000 1.223 45 N HN 0.498 nan 8.380 nan 0.000 0.515 46 V N 2.641 122.486 119.914 -0.114 0.000 2.617 46 V HA -0.024 4.096 4.120 -0.000 0.000 0.304 46 V C 0.892 176.905 176.094 -0.135 0.000 1.040 46 V CA 0.273 62.451 62.300 -0.203 0.000 1.149 46 V CB -0.002 31.733 31.823 -0.147 0.000 0.914 46 V HN 0.336 nan 8.190 nan 0.000 0.487 47 K N 3.494 123.802 120.400 -0.154 0.000 2.144 47 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 47 K C 0.967 177.518 176.600 -0.083 0.000 1.005 47 K CA -0.710 55.517 56.287 -0.100 0.000 0.932 47 K CB 1.539 33.980 32.500 -0.097 0.000 1.021 47 K HN 0.370 nan 8.250 nan 0.000 0.462 48 V N 2.259 122.139 119.914 -0.055 0.000 2.324 48 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 48 V C 2.145 178.213 176.094 -0.043 0.000 1.060 48 V CA 2.016 64.290 62.300 -0.042 0.000 1.042 48 V CB -0.702 31.104 31.823 -0.029 0.000 0.650 48 V HN 0.883 nan 8.190 nan 0.000 0.450 49 E N -0.027 120.146 120.200 -0.045 0.000 2.516 49 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 49 E C 1.145 177.715 176.600 -0.049 0.000 1.069 49 E CA 0.779 57.155 56.400 -0.039 0.000 0.876 49 E CB -0.085 29.595 29.700 -0.033 0.000 0.843 49 E HN 0.611 nan 8.360 nan 0.000 0.530 50 E N 0.287 120.443 120.200 -0.073 0.000 2.526 50 E HA 0.214 4.564 4.350 -0.000 0.000 0.208 50 E C 0.287 176.835 176.600 -0.088 0.000 0.997 50 E CA -0.200 56.144 56.400 -0.093 0.000 0.961 50 E CB 0.332 29.941 29.700 -0.151 0.000 1.030 50 E HN 0.295 nan 8.360 nan 0.000 0.483 51 M N 1.499 121.058 119.600 -0.068 0.000 2.268 51 M HA 0.005 4.485 4.480 -0.000 0.000 0.349 51 M C 1.261 177.544 176.300 -0.028 0.000 1.485 51 M CA -0.113 55.159 55.300 -0.047 0.000 1.094 51 M CB 1.095 33.674 32.600 -0.035 0.000 1.843 51 M HN -0.195 nan 8.290 nan 0.000 0.460 52 V N 0.853 120.756 119.914 -0.018 0.000 2.535 52 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 52 V C 0.922 177.015 176.094 -0.001 0.000 1.045 52 V CA 1.039 63.335 62.300 -0.008 0.000 1.058 52 V CB -0.317 31.506 31.823 -0.000 0.000 0.689 52 V HN 0.762 nan 8.190 nan 0.000 0.461 53 D N 1.072 121.475 120.400 0.005 0.000 2.363 53 D HA 0.031 4.671 4.640 -0.000 0.000 0.263 53 D C 1.064 177.365 176.300 0.003 0.000 1.258 53 D CA 0.022 54.026 54.000 0.007 0.000 0.907 53 D CB 0.926 41.734 40.800 0.014 0.000 1.107 53 D HN 0.038 nan 8.370 nan 0.000 0.495 54 I N 3.372 123.943 120.570 0.002 0.000 2.756 54 I HA -0.171 3.999 4.170 -0.000 0.000 0.262 54 I C 2.004 178.122 176.117 0.002 0.000 1.225 54 I CA 0.807 62.108 61.300 0.000 0.000 1.472 54 I CB -0.623 37.377 38.000 0.000 0.000 1.094 54 I HN 0.599 nan 8.210 nan 0.000 0.454 55 E N 0.925 121.128 120.200 0.005 0.000 2.112 55 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 55 E C 1.478 178.082 176.600 0.006 0.000 0.979 55 E CA 0.790 57.194 56.400 0.006 0.000 0.814 55 E CB 0.221 29.926 29.700 0.009 0.000 0.762 55 E HN 0.322 nan 8.360 nan 0.000 0.460 56 D N 0.573 120.977 120.400 0.007 0.000 2.263 56 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 56 D C 1.967 178.269 176.300 0.002 0.000 0.971 56 D CA 0.677 54.681 54.000 0.007 0.000 0.867 56 D CB 0.108 40.913 40.800 0.008 0.000 0.929 56 D HN 0.302 nan 8.370 nan 0.000 0.492 57 L N 0.066 121.289 121.223 -0.000 0.000 2.068 57 L HA -0.007 4.333 4.340 -0.000 0.000 0.204 57 L C 2.499 179.368 176.870 -0.001 0.000 1.076 57 L CA 0.631 55.469 54.840 -0.003 0.000 0.753 57 L CB -0.160 41.896 42.059 -0.005 0.000 0.910 57 L HN -0.160 nan 8.230 nan 0.000 0.439 58 R N 0.263 120.763 120.500 0.000 0.000 2.200 58 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 58 R C 0.641 176.942 176.300 0.001 0.000 1.127 58 R CA 0.984 57.085 56.100 0.001 0.000 0.989 58 R CB -0.125 30.176 30.300 0.002 0.000 0.869 58 R HN 0.341 nan 8.270 nan 0.000 0.459 59 L N -0.040 121.184 121.223 0.002 0.000 3.255 59 L HA 0.316 4.656 4.340 -0.000 0.000 0.293 59 L C -0.145 176.727 176.870 0.003 0.000 1.302 59 L CA -0.759 54.083 54.840 0.003 0.000 0.977 59 L CB 0.566 42.628 42.059 0.005 0.000 1.390 59 L HN -0.077 nan 8.230 nan 0.000 0.588 60 R N 2.829 123.329 120.500 0.000 0.000 2.902 60 R HA -0.231 4.109 4.340 -0.000 0.000 0.154 60 R C 0.300 176.600 176.300 0.001 0.000 0.422 60 R CA 0.637 56.737 56.100 -0.001 0.000 0.570 60 R CB -0.381 29.917 30.300 -0.003 0.000 1.534 60 R HN 0.462 nan 8.270 nan 0.000 0.500 61 K N 2.035 122.436 120.400 0.002 0.000 2.090 61 K HA 0.158 4.478 4.320 -0.000 0.000 0.250 61 K C -0.575 176.026 176.600 0.003 0.000 1.004 61 K CA -0.633 55.657 56.287 0.005 0.000 0.919 61 K CB 0.932 33.438 32.500 0.009 0.000 1.045 61 K HN 0.516 nan 8.250 nan 0.000 0.471 62 E N 2.965 123.168 120.200 0.005 0.000 2.187 62 E HA 0.253 4.603 4.350 -0.000 0.000 0.268 62 E C -1.077 175.529 176.600 0.011 0.000 0.896 62 E CA -0.842 55.560 56.400 0.004 0.000 0.766 62 E CB 0.983 30.685 29.700 0.003 0.000 1.142 62 E HN 0.418 nan 8.360 nan 0.000 0.408 63 I N 4.847 125.424 120.570 0.012 0.000 2.371 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.282 63 I C -0.269 175.870 176.117 0.037 0.000 1.031 63 I CA -0.403 60.915 61.300 0.030 0.000 1.180 63 I CB 0.506 38.531 38.000 0.041 0.000 1.336 63 I HN 0.464 nan 8.210 nan 0.000 0.467 64 K N 3.516 123.940 120.400 0.039 0.000 2.395 64 K HA 0.911 5.231 4.320 -0.000 0.000 0.247 64 K C -0.223 176.407 176.600 0.050 0.000 0.973 64 K CA -1.000 55.313 56.287 0.044 0.000 0.828 64 K CB 3.433 35.949 32.500 0.026 0.000 1.272 64 K HN 0.699 nan 8.250 nan 0.000 0.439 65 G N 0.415 109.251 108.800 0.059 0.000 2.556 65 G HA2 0.139 4.099 3.960 -0.000 0.000 0.294 65 G HA3 0.139 4.099 3.960 -0.000 0.000 0.294 65 G C -0.922 174.014 174.900 0.060 0.000 1.516 65 G CA -0.444 44.686 45.100 0.050 0.000 0.824 65 G HN 0.523 nan 8.290 nan 0.000 0.535 66 D N -0.586 119.837 120.400 0.038 0.000 2.490 66 D HA 0.098 4.738 4.640 -0.000 0.000 0.244 66 D C -0.374 175.953 176.300 0.044 0.000 0.979 66 D CA 0.802 54.828 54.000 0.044 0.000 0.924 66 D CB 0.836 41.652 40.800 0.027 0.000 1.075 66 D HN 0.334 nan 8.370 nan 0.000 0.488 67 D N 0.595 121.002 120.400 0.012 0.000 2.454 67 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 67 D C -1.102 175.161 176.300 -0.061 0.000 1.129 67 D CA -0.205 53.791 54.000 -0.008 0.000 0.877 67 D CB 0.693 41.486 40.800 -0.011 0.000 1.082 67 D HN -0.102 nan 8.370 nan 0.000 0.537 68 M N 3.195 122.726 119.600 -0.115 0.000 2.501 68 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 68 M C -1.552 174.472 176.300 -0.460 0.000 1.192 68 M CA -0.908 54.228 55.300 -0.274 0.000 0.886 68 M CB 2.133 34.545 32.600 -0.313 0.000 1.710 68 M HN -0.028 nan 8.290 nan 0.000 0.457 69 V N 4.512 124.164 119.914 -0.437 0.000 2.406 69 V HA 0.354 4.474 4.120 -0.000 0.000 0.272 69 V C -0.349 175.320 176.094 -0.709 0.000 1.043 69 V CA -0.486 61.534 62.300 -0.467 0.000 0.915 69 V CB 0.871 32.546 31.823 -0.247 0.000 0.988 69 V HN 0.705 nan 8.190 nan 0.000 0.466 70 H N 4.295 122.948 119.070 -0.695 0.000 2.457 70 H HA 0.473 5.029 4.556 0.000 0.000 0.335 70 H C -1.330 173.455 175.328 -0.905 0.000 1.115 70 H CA -0.325 55.182 56.048 -0.901 0.000 1.219 70 H CB 1.476 30.311 29.762 -1.546 0.000 1.471 70 H HN 0.554 nan 8.280 nan 0.000 0.491 71 Y N 2.233 122.284 120.300 -0.415 0.000 2.326 71 Y HA 0.285 4.835 4.550 -0.000 0.000 0.331 71 Y C -0.369 175.428 175.900 -0.172 0.000 0.962 71 Y CA -0.753 57.202 58.100 -0.242 0.000 1.167 71 Y CB 1.059 39.378 38.460 -0.235 0.000 1.148 71 Y HN 0.378 nan 8.280 nan 0.000 0.463 72 I N 4.966 125.624 120.570 0.146 0.000 2.382 72 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 72 I C -1.121 175.082 176.117 0.145 0.000 1.002 72 I CA -0.693 60.693 61.300 0.144 0.000 1.135 72 I CB 1.457 39.565 38.000 0.180 0.000 1.288 72 I HN 0.404 nan 8.210 nan 0.000 0.448 73 L N 7.007 128.266 121.223 0.059 0.000 2.322 73 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 73 L C -0.549 176.290 176.870 -0.052 0.000 1.014 73 L CA -0.113 54.730 54.840 0.005 0.000 0.815 73 L CB 1.473 43.496 42.059 -0.059 0.000 1.247 73 L HN 0.668 nan 8.230 nan 0.000 0.421 74 E N 5.025 125.185 120.200 -0.066 0.000 2.218 74 E HA 0.532 4.882 4.350 -0.000 0.000 0.263 74 E C -1.884 174.521 176.600 -0.325 0.000 0.879 74 E CA -0.530 55.750 56.400 -0.199 0.000 0.762 74 E CB 1.256 30.894 29.700 -0.104 0.000 1.166 74 E HN 0.705 nan 8.360 nan 0.000 0.415 75 L N 5.103 125.992 121.223 -0.557 0.000 2.349 75 L HA 0.433 4.772 4.340 -0.000 0.000 0.278 75 L C -0.746 175.726 176.870 -0.664 0.000 0.996 75 L CA -0.878 53.532 54.840 -0.716 0.000 0.825 75 L CB 1.150 42.422 42.059 -1.312 0.000 1.243 75 L HN 0.689 nan 8.230 nan 0.000 0.412 76 F N 2.162 122.028 119.950 -0.140 0.000 2.669 76 F HA 0.199 4.726 4.527 -0.000 0.000 0.353 76 F C -0.032 175.974 175.800 0.344 0.000 1.192 76 F CA -0.354 57.684 58.000 0.063 0.000 1.317 76 F CB -0.268 38.767 39.000 0.058 0.000 1.652 76 F HN 0.389 nan 8.300 nan 0.000 0.608 77 W N -0.863 120.477 121.300 0.067 0.000 2.848 77 W HA 0.287 4.947 4.660 -0.000 0.000 0.396 77 W C 0.558 177.150 176.519 0.123 0.000 1.553 77 W CA -1.691 55.709 57.345 0.092 0.000 1.488 77 W CB -0.506 28.989 29.460 0.060 0.000 1.732 77 W HN 0.035 nan 8.180 nan 0.000 0.681 78 H N 2.132 121.361 119.070 0.265 0.000 3.004 78 H HA 0.057 4.613 4.556 -0.000 0.000 0.316 78 H C -1.752 173.650 175.328 0.124 0.000 1.014 78 H CA -1.184 54.952 56.048 0.146 0.000 1.454 78 H CB 0.897 30.718 29.762 0.098 0.000 1.472 78 H HN -0.333 nan 8.280 nan 0.000 0.571 79 P HA -0.010 nan 4.420 nan 0.000 0.238 79 P C -0.951 176.184 177.300 -0.275 0.000 1.729 79 P CA 0.295 63.334 63.100 -0.101 0.000 1.055 79 P CB -0.223 31.462 31.700 -0.026 0.000 1.980 80 D N 1.618 121.850 120.400 -0.281 0.000 2.280 80 D HA 0.090 4.730 4.640 -0.000 0.000 0.236 80 D C 1.509 177.748 176.300 -0.103 0.000 1.082 80 D CA -0.538 53.312 54.000 -0.250 0.000 0.834 80 D CB 1.112 41.785 40.800 -0.211 0.000 1.100 80 D HN 0.127 nan 8.370 nan 0.000 0.486 81 I N 1.171 121.693 120.570 -0.081 0.000 2.454 81 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 81 I C 1.688 177.790 176.117 -0.026 0.000 1.156 81 I CA 0.728 62.000 61.300 -0.046 0.000 1.433 81 I CB -0.136 37.843 38.000 -0.035 0.000 1.082 81 I HN 0.288 nan 8.210 nan 0.000 0.432 82 L N 0.117 121.328 121.223 -0.020 0.000 2.179 82 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 82 L C 2.498 179.378 176.870 0.016 0.000 1.096 82 L CA 0.593 55.433 54.840 0.000 0.000 0.779 82 L CB -0.328 41.735 42.059 0.006 0.000 0.922 82 L HN 0.319 nan 8.230 nan 0.000 0.443 83 L N 0.139 121.376 121.223 0.023 0.000 2.056 83 L HA -0.066 4.273 4.340 -0.000 0.000 0.207 83 L C 2.611 179.508 176.870 0.045 0.000 1.078 83 L CA 1.978 56.859 54.840 0.069 0.000 0.749 83 L CB -0.781 41.349 42.059 0.118 0.000 0.901 83 L HN 0.120 nan 8.230 nan 0.000 0.433 84 A N -1.350 121.471 122.820 0.001 0.000 1.865 84 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 84 A C 2.538 180.110 177.584 -0.021 0.000 1.191 84 A CA 2.153 54.171 52.037 -0.032 0.000 0.623 84 A CB -1.312 17.659 19.000 -0.049 0.000 0.826 84 A HN 0.538 nan 8.150 nan 0.000 0.444 85 S N -0.557 115.136 115.700 -0.011 0.000 2.359 85 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 85 S C 2.284 176.885 174.600 0.001 0.000 1.035 85 S CA 1.987 60.183 58.200 -0.006 0.000 1.018 85 S CB -0.455 62.744 63.200 -0.002 0.000 0.876 85 S HN 0.588 nan 8.310 nan 0.000 0.448 86 S N 1.582 117.290 115.700 0.014 0.000 2.353 86 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 86 S C 1.836 176.449 174.600 0.022 0.000 1.035 86 S CA 1.544 59.759 58.200 0.024 0.000 1.025 86 S CB -0.650 62.576 63.200 0.043 0.000 0.902 86 S HN 0.463 nan 8.310 nan 0.000 0.440 87 L N 1.505 122.745 121.223 0.029 0.000 2.012 87 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 87 L C 2.915 179.771 176.870 -0.023 0.000 1.073 87 L CA 1.674 56.524 54.840 0.016 0.000 0.748 87 L CB -0.642 41.416 42.059 -0.002 0.000 0.891 87 L HN 0.445 nan 8.230 nan 0.000 0.431 88 Q N 0.763 120.541 119.800 -0.036 0.000 2.062 88 Q HA -0.295 4.045 4.340 -0.000 0.000 0.209 88 Q C 2.116 178.089 176.000 -0.046 0.000 0.996 88 Q CA 2.148 57.919 55.803 -0.052 0.000 0.859 88 Q CB -0.031 28.682 28.738 -0.043 0.000 0.920 88 Q HN 0.446 nan 8.270 nan 0.000 0.415 89 K N 0.035 120.420 120.400 -0.025 0.000 2.283 89 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 89 K C 2.051 178.641 176.600 -0.018 0.000 1.048 89 K CA 0.746 57.022 56.287 -0.019 0.000 0.948 89 K CB -0.094 32.402 32.500 -0.007 0.000 0.742 89 K HN 0.186 nan 8.250 nan 0.000 0.458 90 L N 1.207 122.423 121.223 -0.012 0.000 2.056 90 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 90 L C 1.698 178.554 176.870 -0.024 0.000 1.078 90 L CA 1.531 56.367 54.840 -0.005 0.000 0.749 90 L CB -0.261 41.806 42.059 0.013 0.000 0.901 90 L HN 0.100 nan 8.230 nan 0.000 0.433 91 L N -1.104 120.092 121.223 -0.046 0.000 2.056 91 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 91 L C 2.493 179.301 176.870 -0.103 0.000 1.078 91 L CA 0.656 55.446 54.840 -0.084 0.000 0.749 91 L CB -0.626 41.362 42.059 -0.118 0.000 0.901 91 L HN 0.239 nan 8.230 nan 0.000 0.433 92 I N 0.550 121.066 120.570 -0.091 0.000 2.286 92 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 92 I C 2.827 178.917 176.117 -0.045 0.000 1.115 92 I CA 1.565 62.815 61.300 -0.083 0.000 1.392 92 I CB -1.330 36.633 38.000 -0.062 0.000 1.065 92 I HN 0.179 nan 8.210 nan 0.000 0.418 93 A N 0.617 123.420 122.820 -0.028 0.000 1.969 93 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 93 A C 2.415 179.998 177.584 -0.000 0.000 1.169 93 A CA 1.656 53.688 52.037 -0.008 0.000 0.635 93 A CB -0.501 18.496 19.000 -0.005 0.000 0.810 93 A HN 0.302 nan 8.150 nan 0.000 0.445 94 R N 0.055 120.547 120.500 -0.014 0.000 2.115 94 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 94 R C 1.786 178.091 176.300 0.009 0.000 1.100 94 R CA 1.287 57.385 56.100 -0.003 0.000 0.980 94 R CB -0.685 29.601 30.300 -0.023 0.000 0.875 94 R HN 0.510 nan 8.270 nan 0.000 0.445 95 L N -0.604 120.609 121.223 -0.016 0.000 2.056 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 95 L C 2.215 179.136 176.870 0.086 0.000 1.078 95 L CA 0.997 55.850 54.840 0.022 0.000 0.749 95 L CB -0.498 41.538 42.059 -0.038 0.000 0.901 95 L HN 0.039 nan 8.230 nan 0.000 0.433 96 V N 0.062 120.007 119.914 0.051 0.000 2.392 96 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 96 V C 2.473 178.635 176.094 0.113 0.000 1.059 96 V CA 2.022 64.362 62.300 0.067 0.000 1.051 96 V CB -0.412 31.432 31.823 0.036 0.000 0.658 96 V HN 0.501 nan 8.190 nan 0.000 0.455 97 E N -0.410 119.854 120.200 0.106 0.000 2.107 97 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 97 E C 2.162 178.902 176.600 0.234 0.000 0.982 97 E CA 0.954 57.444 56.400 0.149 0.000 0.809 97 E CB -0.049 29.712 29.700 0.101 0.000 0.756 97 E HN 0.443 nan 8.360 nan 0.000 0.459 98 L N 1.090 122.433 121.223 0.201 0.000 2.083 98 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 98 L C 2.036 179.147 176.870 0.402 0.000 1.083 98 L CA 1.460 56.455 54.840 0.258 0.000 0.752 98 L CB -0.409 41.761 42.059 0.184 0.000 0.899 98 L HN 0.210 nan 8.230 nan 0.000 0.433 99 L N -1.619 119.804 121.223 0.333 0.000 2.261 99 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 99 L C 2.384 179.491 176.870 0.394 0.000 1.114 99 L CA 1.367 56.374 54.840 0.279 0.000 0.777 99 L CB -0.680 41.454 42.059 0.125 0.000 0.910 99 L HN 0.604 nan 8.230 nan 0.000 0.440 100 W N 1.014 122.419 121.300 0.175 0.000 2.519 100 W HA -0.140 4.520 4.660 -0.000 0.000 0.266 100 W C 1.752 178.359 176.519 0.147 0.000 1.253 100 W CA 0.519 57.943 57.345 0.132 0.000 1.274 100 W CB -0.000 29.509 29.460 0.081 0.000 1.114 100 W HN 0.268 nan 8.180 nan 0.000 0.596 101 N N 0.234 119.001 118.700 0.111 0.000 2.520 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 101 N C 0.103 175.462 175.510 -0.253 0.000 1.068 101 N CA 1.097 54.061 53.050 -0.143 0.000 0.911 101 N CB -0.475 37.971 38.487 -0.069 0.000 0.961 101 N HN 0.287 nan 8.380 nan 0.000 0.446 102 Y N -0.481 119.752 120.300 -0.111 0.000 2.607 102 Y HA 0.319 4.869 4.550 0.000 0.000 0.266 102 Y C 1.627 177.440 175.900 -0.145 0.000 1.178 102 Y CA -0.287 57.760 58.100 -0.089 0.000 1.226 102 Y CB 0.131 38.587 38.460 -0.005 0.000 1.144 102 Y HN -0.005 nan 8.280 nan 0.000 0.528 103 G N 0.883 109.564 108.800 -0.197 0.000 2.155 103 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 103 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 103 G C 0.111 175.063 174.900 0.086 0.000 0.983 103 G CA 0.178 45.106 45.100 -0.286 0.000 0.676 103 G HN 0.372 nan 8.290 nan 0.000 0.528 104 I N 0.887 121.590 120.570 0.222 0.000 2.342 104 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 104 I C 0.439 176.783 176.117 0.378 0.000 1.010 104 I CA -0.387 61.062 61.300 0.249 0.000 1.308 104 I CB 1.125 39.198 38.000 0.121 0.000 1.400 104 I HN 0.091 nan 8.210 nan 0.000 0.488 105 E N 6.336 126.701 120.200 0.275 0.000 1.861 105 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 105 E C -0.218 176.436 176.600 0.089 0.000 1.137 105 E CA -0.423 56.073 56.400 0.161 0.000 0.944 105 E CB 0.774 30.528 29.700 0.089 0.000 1.092 105 E HN 0.670 nan 8.360 nan 0.000 0.420 106 A N 2.514 125.387 122.820 0.089 0.000 2.286 106 A HA 0.498 4.818 4.320 -0.000 0.000 0.286 106 A C -0.004 177.605 177.584 0.043 0.000 1.097 106 A CA -0.430 51.645 52.037 0.064 0.000 0.821 106 A CB 1.478 20.516 19.000 0.064 0.000 1.076 106 A HN 0.406 nan 8.150 nan 0.000 0.490 107 S N -0.361 115.381 115.700 0.069 0.000 2.536 107 S HA 0.623 5.093 4.470 -0.000 0.000 0.287 107 S C -0.598 174.062 174.600 0.100 0.000 1.101 107 S CA -0.728 57.507 58.200 0.058 0.000 0.950 107 S CB 1.089 64.316 63.200 0.045 0.000 1.056 107 S HN 0.808 nan 8.310 nan 0.000 0.481 108 R N 2.663 123.198 120.500 0.058 0.000 2.445 108 R HA 0.546 4.886 4.340 -0.000 0.000 0.308 108 R C -0.841 175.494 176.300 0.059 0.000 0.961 108 R CA -0.564 55.579 56.100 0.072 0.000 0.862 108 R CB 0.814 31.133 30.300 0.032 0.000 1.144 108 R HN 0.650 nan 8.270 nan 0.000 0.447 109 R N 3.464 124.029 120.500 0.108 0.000 2.494 109 R HA 0.259 4.599 4.340 -0.000 0.000 0.284 109 R C 0.204 176.544 176.300 0.067 0.000 1.525 109 R CA 0.211 56.346 56.100 0.059 0.000 1.460 109 R CB 1.564 31.886 30.300 0.037 0.000 1.134 109 R HN 1.082 nan 8.270 nan 0.000 0.592 110 G N 2.395 111.215 108.800 0.034 0.000 2.950 110 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.299 110 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.299 110 G C 0.419 175.332 174.900 0.021 0.000 1.310 110 G CA 0.543 45.657 45.100 0.024 0.000 0.994 110 G HN 0.612 nan 8.290 nan 0.000 0.575 111 D N 1.234 121.648 120.400 0.023 0.000 2.398 111 D HA 0.249 4.889 4.640 -0.000 0.000 0.210 111 D C -0.030 176.270 176.300 0.001 0.000 1.094 111 D CA 0.411 54.412 54.000 0.003 0.000 0.839 111 D CB 0.092 40.889 40.800 -0.004 0.000 0.963 111 D HN 0.380 nan 8.370 nan 0.000 0.506 112 D N 0.693 121.118 120.400 0.041 0.000 2.210 112 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 112 D C -0.075 176.257 176.300 0.053 0.000 1.078 112 D CA -0.377 53.639 54.000 0.027 0.000 0.875 112 D CB 1.931 42.790 40.800 0.098 0.000 1.175 112 D HN 0.015 nan 8.370 nan 0.000 0.440 113 I N 2.334 122.863 120.570 -0.067 0.000 2.377 113 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 113 I C -0.582 175.455 176.117 -0.135 0.000 0.987 113 I CA -0.486 60.797 61.300 -0.029 0.000 1.185 113 I CB 0.709 38.671 38.000 -0.063 0.000 1.341 113 I HN 0.171 nan 8.210 nan 0.000 0.455 114 Y N 4.438 124.721 120.300 -0.028 0.000 2.485 114 Y HA 0.753 5.303 4.550 -0.000 0.000 0.345 114 Y C -0.389 175.497 175.900 -0.023 0.000 0.998 114 Y CA -0.984 57.100 58.100 -0.026 0.000 1.059 114 Y CB 2.152 40.599 38.460 -0.021 0.000 1.234 114 Y HN 0.151 nan 8.280 nan 0.000 0.461 115 V N 3.418 123.402 119.914 0.116 0.000 2.524 115 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 115 V C -0.357 175.780 176.094 0.072 0.000 1.035 115 V CA -1.416 60.924 62.300 0.067 0.000 0.867 115 V CB 1.435 33.264 31.823 0.010 0.000 1.004 115 V HN 0.965 nan 8.190 nan 0.000 0.426 116 N N 3.929 122.669 118.700 0.066 0.000 2.727 116 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 116 N C 1.237 176.787 175.510 0.067 0.000 1.048 116 N CA 1.251 54.332 53.050 0.051 0.000 0.714 116 N CB -0.638 37.871 38.487 0.037 0.000 0.959 116 N HN 1.549 nan 8.380 nan 0.000 0.544 117 G N -0.732 108.128 108.800 0.099 0.000 2.212 117 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.266 117 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.266 117 G C 0.184 175.236 174.900 0.252 0.000 0.978 117 G CA 0.880 46.054 45.100 0.123 0.000 0.632 117 G HN 0.551 nan 8.290 nan 0.000 0.537 118 R N 0.118 120.738 120.500 0.200 0.000 2.532 118 R HA 0.509 4.849 4.340 -0.000 0.000 0.295 118 R C 0.070 176.338 176.300 -0.054 0.000 0.968 118 R CA -0.796 55.371 56.100 0.112 0.000 0.916 118 R CB 1.334 31.651 30.300 0.028 0.000 1.124 118 R HN 0.151 nan 8.270 nan 0.000 0.463 119 K N 2.735 122.969 120.400 -0.277 0.000 2.316 119 K HA 0.026 4.346 4.320 -0.000 0.000 0.289 119 K C 0.759 177.163 176.600 -0.328 0.000 1.070 119 K CA -0.140 55.773 56.287 -0.624 0.000 0.928 119 K CB 0.641 32.753 32.500 -0.647 0.000 1.039 119 K HN 0.373 nan 8.250 nan 0.000 0.480 120 L N 3.329 124.371 121.223 -0.301 0.000 2.375 120 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 120 L C 0.236 176.999 176.870 -0.179 0.000 1.108 120 L CA 0.877 55.598 54.840 -0.198 0.000 0.830 120 L CB 0.102 42.059 42.059 -0.170 0.000 0.959 120 L HN 0.667 nan 8.230 nan 0.000 0.457 121 S N -0.649 114.931 115.700 -0.199 0.000 2.740 121 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 121 S C -0.441 174.087 174.600 -0.119 0.000 1.147 121 S CA -0.322 57.790 58.200 -0.146 0.000 0.871 121 S CB 1.755 64.873 63.200 -0.136 0.000 1.173 121 S HN 0.291 nan 8.310 nan 0.000 0.510 122 I N -2.408 118.119 120.570 -0.072 0.000 3.006 122 I HA 0.911 5.081 4.170 -0.000 0.000 0.306 122 I C -0.805 175.309 176.117 -0.005 0.000 1.250 122 I CA -0.641 60.653 61.300 -0.010 0.000 0.996 122 I CB 1.725 39.764 38.000 0.064 0.000 1.261 122 I HN 0.817 nan 8.210 nan 0.000 0.442 123 S N 3.328 119.054 115.700 0.044 0.000 2.597 123 S HA 0.758 5.228 4.470 -0.000 0.000 0.274 123 S C -2.141 172.505 174.600 0.076 0.000 1.132 123 S CA -0.539 57.684 58.200 0.038 0.000 0.835 123 S CB 1.832 65.001 63.200 -0.051 0.000 1.092 123 S HN 0.836 nan 8.310 nan 0.000 0.457 124 I N 1.838 122.458 120.570 0.083 0.000 2.841 124 I HA 0.762 4.932 4.170 -0.000 0.000 0.298 124 I C -1.456 174.679 176.117 0.030 0.000 1.304 124 I CA -0.367 60.969 61.300 0.061 0.000 1.019 124 I CB 1.809 39.859 38.000 0.084 0.000 1.282 124 I HN 1.008 nan 8.210 nan 0.000 0.432 125 A N 4.448 127.272 122.820 0.006 0.000 2.374 125 A HA 0.854 5.174 4.320 -0.000 0.000 0.305 125 A C -0.710 176.862 177.584 -0.020 0.000 1.053 125 A CA -0.373 51.654 52.037 -0.017 0.000 0.726 125 A CB 1.926 20.910 19.000 -0.027 0.000 1.229 125 A HN 0.792 nan 8.150 nan 0.000 0.431 126 T N -0.110 114.424 114.554 -0.033 0.000 2.648 126 T HA 0.682 5.032 4.350 -0.000 0.000 0.304 126 T C -1.374 173.293 174.700 -0.055 0.000 1.312 126 T CA 0.390 62.469 62.100 -0.035 0.000 1.023 126 T CB 1.122 69.978 68.868 -0.021 0.000 1.612 126 T HN 2.005 nan 8.240 nan 0.000 0.487 127 V N 0.328 120.211 119.914 -0.050 0.000 3.102 127 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 127 V C -0.257 175.811 176.094 -0.044 0.000 1.135 127 V CA -0.287 61.975 62.300 -0.064 0.000 1.022 127 V CB 1.473 33.257 31.823 -0.065 0.000 1.056 127 V HN 1.213 nan 8.190 nan 0.000 0.436 128 S N 0.822 116.492 115.700 -0.050 0.000 2.726 128 S HA 0.723 5.193 4.470 -0.000 0.000 0.308 128 S C -2.259 172.343 174.600 0.003 0.000 1.115 128 S CA -1.509 56.682 58.200 -0.015 0.000 0.965 128 S CB 1.485 64.677 63.200 -0.014 0.000 1.145 128 S HN 0.606 nan 8.310 nan 0.000 0.532 129 P HA 0.056 nan 4.420 nan 0.000 0.234 129 P C 0.780 178.125 177.300 0.076 0.000 1.167 129 P CA 0.628 63.761 63.100 0.054 0.000 0.763 129 P CB -0.049 31.692 31.700 0.067 0.000 0.835 130 V N -5.855 114.101 119.914 0.070 0.000 3.276 130 V HA 0.445 4.564 4.120 -0.000 0.000 0.319 130 V C 0.054 176.152 176.094 0.006 0.000 1.476 130 V CA 0.167 62.531 62.300 0.107 0.000 1.097 130 V CB -0.233 31.717 31.823 0.212 0.000 0.988 130 V HN 0.110 nan 8.190 nan 0.000 0.473 131 S N -0.318 115.307 115.700 -0.124 0.000 2.643 131 S HA 0.766 5.236 4.470 -0.000 0.000 0.266 131 S C -1.572 172.869 174.600 -0.266 0.000 1.130 131 S CA -0.706 57.292 58.200 -0.337 0.000 0.817 131 S CB 1.630 64.317 63.200 -0.855 0.000 1.107 131 S HN 0.161 nan 8.310 nan 0.000 0.471 132 I N 1.512 121.881 120.570 -0.335 0.000 2.377 132 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 132 I C -0.218 175.737 176.117 -0.271 0.000 0.987 132 I CA -0.210 60.938 61.300 -0.253 0.000 1.185 132 I CB 1.542 39.384 38.000 -0.263 0.000 1.341 132 I HN 0.475 nan 8.210 nan 0.000 0.455 133 K N 7.120 127.417 120.400 -0.171 0.000 2.345 133 K HA 0.691 5.011 4.320 -0.000 0.000 0.255 133 K C -1.055 175.498 176.600 -0.078 0.000 0.934 133 K CA -0.484 55.730 56.287 -0.122 0.000 0.801 133 K CB 2.562 35.015 32.500 -0.077 0.000 1.137 133 K HN 0.473 nan 8.250 nan 0.000 0.424 134 I N 1.674 122.208 120.570 -0.061 0.000 2.686 134 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 134 I C -0.529 175.595 176.117 0.011 0.000 1.114 134 I CA -0.822 60.456 61.300 -0.036 0.000 1.038 134 I CB 2.376 40.328 38.000 -0.079 0.000 1.238 134 I HN 0.493 nan 8.210 nan 0.000 0.420 135 H N 6.413 125.439 119.070 -0.074 0.000 2.589 135 H HA 0.629 5.186 4.556 0.000 0.000 0.351 135 H C -1.932 173.339 175.328 -0.094 0.000 1.074 135 H CA -0.590 55.394 56.048 -0.108 0.000 1.203 135 H CB 2.019 31.689 29.762 -0.153 0.000 1.558 135 H HN 0.390 nan 8.280 nan 0.000 0.522 136 I N 3.305 123.401 120.570 -0.790 0.000 2.545 136 I HA 0.437 4.606 4.170 -0.000 0.000 0.292 136 I C 0.313 176.043 176.117 -0.645 0.000 1.040 136 I CA -0.356 60.607 61.300 -0.561 0.000 1.068 136 I CB 2.285 40.053 38.000 -0.388 0.000 1.251 136 I HN 0.731 nan 8.210 nan 0.000 0.424 137 G N 6.035 114.610 108.800 -0.375 0.000 2.666 137 G HA2 0.733 4.693 3.960 -0.000 0.000 0.303 137 G HA3 0.733 4.693 3.960 -0.000 0.000 0.303 137 G C -1.353 173.464 174.900 -0.139 0.000 1.412 137 G CA -0.490 44.473 45.100 -0.228 0.000 0.979 137 G HN 0.428 nan 8.290 nan 0.000 0.507 138 L N 2.603 123.748 121.223 -0.130 0.000 2.325 138 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 138 L C -0.334 176.442 176.870 -0.156 0.000 1.004 138 L CA -1.248 53.526 54.840 -0.109 0.000 0.823 138 L CB 1.738 43.783 42.059 -0.023 0.000 1.236 138 L HN 0.387 nan 8.230 nan 0.000 0.415 139 N N 1.474 120.088 118.700 -0.143 0.000 2.458 139 N HA 0.051 4.791 4.740 -0.000 0.000 0.258 139 N C 0.726 176.154 175.510 -0.136 0.000 1.219 139 N CA -0.037 52.935 53.050 -0.129 0.000 0.902 139 N CB 2.257 40.680 38.487 -0.107 0.000 1.076 139 N HN 0.349 nan 8.380 nan 0.000 0.455 140 V N 2.047 121.891 119.914 -0.116 0.000 2.690 140 V HA 0.097 4.217 4.120 -0.000 0.000 0.240 140 V C 0.610 176.655 176.094 -0.082 0.000 1.078 140 V CA 1.217 63.454 62.300 -0.105 0.000 1.102 140 V CB -0.005 31.767 31.823 -0.084 0.000 0.800 140 V HN 0.540 nan 8.190 nan 0.000 0.479 141 K N -0.415 119.947 120.400 -0.063 0.000 2.426 141 K HA 0.460 4.780 4.320 -0.000 0.000 0.251 141 K C -0.039 176.536 176.600 -0.042 0.000 0.941 141 K CA -0.332 55.927 56.287 -0.046 0.000 0.808 141 K CB 2.086 34.568 32.500 -0.030 0.000 1.265 141 K HN -0.146 nan 8.250 nan 0.000 0.432 142 T N 0.532 115.064 114.554 -0.036 0.000 3.194 142 T HA 0.041 4.391 4.350 -0.000 0.000 0.251 142 T C 0.496 175.185 174.700 -0.018 0.000 1.132 142 T CA 0.080 62.162 62.100 -0.030 0.000 1.028 142 T CB -0.176 68.674 68.868 -0.029 0.000 0.976 142 T HN 0.206 nan 8.240 nan 0.000 0.535 143 V N 1.110 121.016 119.914 -0.013 0.000 2.583 143 V HA 0.560 4.680 4.120 -0.000 0.000 0.287 143 V C 1.545 177.640 176.094 0.001 0.000 1.051 143 V CA 0.207 62.504 62.300 -0.005 0.000 1.010 143 V CB 0.572 32.394 31.823 -0.002 0.000 0.988 143 V HN 0.529 nan 8.190 nan 0.000 0.478 144 G N 3.349 112.152 108.800 0.005 0.000 2.175 144 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 144 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 144 G C 0.018 174.925 174.900 0.011 0.000 0.982 144 G CA -0.026 45.080 45.100 0.011 0.000 0.641 144 G HN 0.774 nan 8.290 nan 0.000 0.527 145 V N 3.425 123.342 119.914 0.004 0.000 2.461 145 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 145 V C -1.026 175.070 176.094 0.003 0.000 1.047 145 V CA -1.309 60.993 62.300 0.003 0.000 0.955 145 V CB 1.274 33.093 31.823 -0.008 0.000 0.988 145 V HN 0.296 nan 8.190 nan 0.000 0.471 146 P HA 0.160 nan 4.420 nan 0.000 0.260 146 P C -2.564 174.738 177.300 0.005 0.000 1.185 146 P CA -0.721 62.383 63.100 0.006 0.000 0.763 146 P CB -0.071 31.634 31.700 0.008 0.000 0.776 147 P HA 0.293 nan 4.420 nan 0.000 0.270 147 P C 0.927 178.231 177.300 0.008 0.000 1.223 147 P CA 0.416 63.519 63.100 0.005 0.000 0.785 147 P CB 0.396 32.099 31.700 0.005 0.000 0.923 148 G N -0.520 108.286 108.800 0.010 0.000 3.154 148 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.114 148 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.114 148 G C -0.580 174.332 174.900 0.020 0.000 2.421 148 G CA -0.292 44.816 45.100 0.014 0.000 1.271 148 G HN 0.513 nan 8.290 nan 0.000 0.371 149 V N 1.999 121.927 119.914 0.024 0.000 2.716 149 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 149 V C -0.360 175.748 176.094 0.024 0.000 1.053 149 V CA -0.179 62.143 62.300 0.038 0.000 0.984 149 V CB 1.685 33.539 31.823 0.051 0.000 1.021 149 V HN 0.571 nan 8.190 nan 0.000 0.467 150 D N 1.312 121.730 120.400 0.030 0.000 2.181 150 D HA 0.673 5.313 4.640 -0.000 0.000 0.248 150 D C -0.036 176.259 176.300 -0.008 0.000 1.020 150 D CA -0.007 53.999 54.000 0.011 0.000 0.891 150 D CB 1.889 42.697 40.800 0.014 0.000 1.187 150 D HN 0.793 nan 8.370 nan 0.000 0.443 151 A N 2.960 125.763 122.820 -0.028 0.000 2.326 151 A HA 0.838 5.158 4.320 -0.000 0.000 0.303 151 A C -0.600 176.953 177.584 -0.053 0.000 1.164 151 A CA -0.604 51.397 52.037 -0.059 0.000 0.929 151 A CB 0.580 19.542 19.000 -0.062 0.000 1.363 151 A HN 0.672 nan 8.150 nan 0.000 0.498 152 I N -2.466 118.059 120.570 -0.075 0.000 2.947 152 I HA 0.622 4.792 4.170 -0.000 0.000 0.301 152 I C -0.206 175.855 176.117 -0.093 0.000 1.453 152 I CA -0.375 60.883 61.300 -0.069 0.000 0.984 152 I CB 2.079 40.042 38.000 -0.060 0.000 1.333 152 I HN 0.938 nan 8.210 nan 0.000 0.475 153 G N 3.793 112.537 108.800 -0.093 0.000 2.818 153 G HA2 0.478 4.438 3.960 -0.000 0.000 0.286 153 G HA3 0.478 4.438 3.960 -0.000 0.000 0.286 153 G C 0.129 174.941 174.900 -0.146 0.000 1.364 153 G CA -0.656 44.374 45.100 -0.118 0.000 0.938 153 G HN 0.638 nan 8.290 nan 0.000 0.490 154 L N -0.444 120.669 121.223 -0.182 0.000 2.093 154 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 154 L C 2.747 179.519 176.870 -0.164 0.000 1.085 154 L CA 1.137 55.834 54.840 -0.237 0.000 0.755 154 L CB -0.176 41.706 42.059 -0.295 0.000 0.904 154 L HN 0.635 nan 8.230 nan 0.000 0.435 155 E N 0.062 120.196 120.200 -0.110 0.000 2.047 155 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 155 E C 2.041 178.605 176.600 -0.061 0.000 0.987 155 E CA 1.105 57.462 56.400 -0.071 0.000 0.799 155 E CB -0.015 29.655 29.700 -0.050 0.000 0.752 155 E HN 0.431 nan 8.360 nan 0.000 0.449 156 E N 0.629 120.792 120.200 -0.061 0.000 2.267 156 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 156 E C 1.657 178.228 176.600 -0.049 0.000 0.998 156 E CA 0.569 56.941 56.400 -0.047 0.000 0.830 156 E CB 0.076 29.749 29.700 -0.044 0.000 0.751 156 E HN 0.225 nan 8.360 nan 0.000 0.491 157 L N -0.540 120.638 121.223 -0.076 0.000 2.592 157 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 157 L C 1.155 177.992 176.870 -0.055 0.000 1.127 157 L CA 0.279 55.075 54.840 -0.074 0.000 0.884 157 L CB 0.196 42.178 42.059 -0.128 0.000 1.065 157 L HN 0.255 nan 8.230 nan 0.000 0.457 158 G N 1.358 110.130 108.800 -0.046 0.000 2.225 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 158 G C -0.212 174.689 174.900 0.001 0.000 1.060 158 G CA -0.197 44.895 45.100 -0.014 0.000 0.833 158 G HN 0.145 nan 8.290 nan 0.000 0.498 159 I N 0.409 120.944 120.570 -0.059 0.000 2.436 159 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 159 I C -0.114 175.983 176.117 -0.034 0.000 1.010 159 I CA -2.076 59.185 61.300 -0.064 0.000 1.098 159 I CB 1.652 39.446 38.000 -0.343 0.000 1.266 159 I HN 0.194 nan 8.210 nan 0.000 0.434 160 D N 8.454 128.889 120.400 0.058 0.000 2.343 160 D HA 0.240 4.880 4.640 -0.000 0.000 0.255 160 D C -1.838 174.508 176.300 0.077 0.000 1.187 160 D CA -1.518 52.517 54.000 0.058 0.000 0.875 160 D CB 1.695 42.544 40.800 0.081 0.000 1.136 160 D HN 0.170 nan 8.370 nan 0.000 0.469 161 P HA -0.186 nan 4.420 nan 0.000 0.212 161 P C 1.360 178.719 177.300 0.099 0.000 1.178 161 P CA 2.389 65.523 63.100 0.056 0.000 0.915 161 P CB -0.180 31.522 31.700 0.003 0.000 0.788 162 T N -2.408 112.184 114.554 0.063 0.000 2.778 162 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 162 T C 1.787 176.531 174.700 0.074 0.000 1.050 162 T CA 1.365 63.498 62.100 0.054 0.000 1.137 162 T CB -0.826 68.066 68.868 0.040 0.000 0.860 162 T HN 0.053 nan 8.240 nan 0.000 0.468 163 E N -0.018 120.247 120.200 0.109 0.000 2.158 163 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 163 E C 1.701 178.408 176.600 0.178 0.000 0.982 163 E CA 0.473 56.950 56.400 0.128 0.000 0.823 163 E CB -0.344 29.444 29.700 0.147 0.000 0.766 163 E HN 0.607 nan 8.360 nan 0.000 0.468 164 F N 0.837 120.821 119.950 0.055 0.000 2.259 164 F HA -0.007 4.519 4.527 -0.000 0.000 0.298 164 F C 2.245 178.075 175.800 0.051 0.000 1.088 164 F CA 1.025 59.052 58.000 0.045 0.000 1.358 164 F CB -0.117 38.847 39.000 -0.061 0.000 1.040 164 F HN -0.040 nan 8.300 nan 0.000 0.505 165 M N -0.358 119.285 119.600 0.070 0.000 2.159 165 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 165 M C 2.065 178.331 176.300 -0.058 0.000 1.063 165 M CA 1.800 57.082 55.300 -0.029 0.000 1.110 165 M CB -0.448 32.130 32.600 -0.036 0.000 1.374 165 M HN 0.031 nan 8.290 nan 0.000 0.411 166 E N 0.646 120.829 120.200 -0.027 0.000 2.028 166 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 166 E C 2.008 178.579 176.600 -0.049 0.000 0.988 166 E CA 1.462 57.848 56.400 -0.022 0.000 0.799 166 E CB -0.078 29.624 29.700 0.004 0.000 0.755 166 E HN 0.271 nan 8.360 nan 0.000 0.447 167 R N -0.203 120.255 120.500 -0.069 0.000 2.092 167 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 167 R C 2.368 178.563 176.300 -0.174 0.000 1.119 167 R CA 1.616 57.664 56.100 -0.086 0.000 0.970 167 R CB -0.223 30.068 30.300 -0.016 0.000 0.864 167 R HN 0.324 nan 8.270 nan 0.000 0.440 168 S N -0.444 115.045 115.700 -0.351 0.000 2.395 168 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 168 S C 2.130 176.663 174.600 -0.111 0.000 1.027 168 S CA 0.560 58.542 58.200 -0.363 0.000 0.965 168 S CB 0.044 62.814 63.200 -0.716 0.000 0.812 168 S HN 0.375 nan 8.310 nan 0.000 0.482 169 A N 2.483 125.290 122.820 -0.021 0.000 1.902 169 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 169 A C 2.234 179.824 177.584 0.010 0.000 1.181 169 A CA 1.715 53.784 52.037 0.054 0.000 0.623 169 A CB -0.731 18.292 19.000 0.038 0.000 0.818 169 A HN 0.613 nan 8.150 nan 0.000 0.443 170 K N -0.263 120.128 120.400 -0.016 0.000 2.057 170 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 170 K C 2.127 178.719 176.600 -0.013 0.000 1.049 170 K CA 1.218 57.499 56.287 -0.010 0.000 0.931 170 K CB -0.329 32.162 32.500 -0.014 0.000 0.714 170 K HN 0.350 nan 8.250 nan 0.000 0.440 171 A N 1.395 124.195 122.820 -0.034 0.000 1.902 171 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 171 A C 2.110 179.679 177.584 -0.025 0.000 1.181 171 A CA 1.215 53.233 52.037 -0.031 0.000 0.623 171 A CB -0.542 18.427 19.000 -0.052 0.000 0.818 171 A HN 0.318 nan 8.150 nan 0.000 0.443 172 L N -0.610 120.590 121.223 -0.039 0.000 2.093 172 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 172 L C 2.501 179.370 176.870 -0.001 0.000 1.085 172 L CA 0.855 55.672 54.840 -0.038 0.000 0.755 172 L CB -0.580 41.440 42.059 -0.066 0.000 0.904 172 L HN 0.241 nan 8.230 nan 0.000 0.435 173 V N 0.143 120.066 119.914 0.014 0.000 2.307 173 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 173 V C 2.502 178.619 176.094 0.039 0.000 1.045 173 V CA 2.018 64.338 62.300 0.033 0.000 1.024 173 V CB -0.456 31.388 31.823 0.035 0.000 0.651 173 V HN 0.521 nan 8.190 nan 0.000 0.449 174 E N 0.141 120.357 120.200 0.027 0.000 2.085 174 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 174 E C 2.143 178.766 176.600 0.038 0.000 0.994 174 E CA 1.754 58.172 56.400 0.030 0.000 0.801 174 E CB -0.052 29.660 29.700 0.019 0.000 0.743 174 E HN 0.634 nan 8.360 nan 0.000 0.453 175 E N 0.784 121.002 120.200 0.030 0.000 2.038 175 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 175 E C 1.989 178.631 176.600 0.069 0.000 1.000 175 E CA 1.725 58.147 56.400 0.037 0.000 0.803 175 E CB -0.273 29.437 29.700 0.018 0.000 0.750 175 E HN 0.414 nan 8.360 nan 0.000 0.448 176 I N 0.532 121.152 120.570 0.084 0.000 2.226 176 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 176 I C 2.212 178.439 176.117 0.183 0.000 1.100 176 I CA 1.402 62.796 61.300 0.156 0.000 1.374 176 I CB -0.367 37.712 38.000 0.131 0.000 1.057 176 I HN 0.201 nan 8.210 nan 0.000 0.413 177 E N 0.659 120.934 120.200 0.125 0.000 2.150 177 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 177 E C 2.014 178.660 176.600 0.076 0.000 0.985 177 E CA 0.901 57.365 56.400 0.106 0.000 0.814 177 E CB 0.004 29.750 29.700 0.078 0.000 0.752 177 E HN 0.216 nan 8.360 nan 0.000 0.466 178 K N 0.877 121.317 120.400 0.066 0.000 2.155 178 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 178 K C 1.845 178.472 176.600 0.045 0.000 1.052 178 K CA 0.602 56.916 56.287 0.046 0.000 0.948 178 K CB -0.133 32.391 32.500 0.039 0.000 0.728 178 K HN -0.080 nan 8.250 nan 0.000 0.448 179 V N 0.890 120.848 119.914 0.073 0.000 2.343 179 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 179 V C 2.561 178.659 176.094 0.006 0.000 1.051 179 V CA 2.096 64.436 62.300 0.067 0.000 1.036 179 V CB -0.470 31.443 31.823 0.150 0.000 0.654 179 V HN 0.391 nan 8.190 nan 0.000 0.451 180 R N 0.169 120.677 120.500 0.013 0.000 2.066 180 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 180 R C 2.419 178.688 176.300 -0.052 0.000 1.131 180 R CA 1.678 57.732 56.100 -0.077 0.000 0.955 180 R CB -0.172 30.124 30.300 -0.006 0.000 0.851 180 R HN 0.448 nan 8.270 nan 0.000 0.432 181 K N 0.135 120.530 120.400 -0.008 0.000 2.063 181 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 181 K C 1.702 178.295 176.600 -0.012 0.000 1.048 181 K CA 1.737 58.020 56.287 -0.006 0.000 0.928 181 K CB -0.121 32.385 32.500 0.010 0.000 0.713 181 K HN 0.208 nan 8.250 nan 0.000 0.442 182 D N 0.251 120.646 120.400 -0.008 0.000 2.178 182 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 182 D C 1.920 178.209 176.300 -0.018 0.000 0.980 182 D CA 1.287 55.283 54.000 -0.007 0.000 0.842 182 D CB -0.129 40.672 40.800 0.001 0.000 0.948 182 D HN 0.186 nan 8.370 nan 0.000 0.472 183 S N -0.598 115.078 115.700 -0.040 0.000 2.515 183 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 183 S C 1.697 176.269 174.600 -0.046 0.000 0.987 183 S CA 0.332 58.498 58.200 -0.056 0.000 0.936 183 S CB -0.203 62.927 63.200 -0.117 0.000 0.766 183 S HN 0.244 nan 8.310 nan 0.000 0.528 184 L N 0.430 121.630 121.223 -0.037 0.000 2.664 184 L HA 0.335 4.675 4.340 -0.000 0.000 0.233 184 L C 2.007 178.872 176.870 -0.007 0.000 1.113 184 L CA 0.166 54.991 54.840 -0.025 0.000 0.896 184 L CB 0.005 42.046 42.059 -0.030 0.000 1.163 184 L HN 0.393 nan 8.230 nan 0.000 0.497 185 K N 0.596 120.993 120.400 -0.005 0.000 2.358 185 K HA 0.202 4.522 4.320 -0.000 0.000 0.197 185 K C 0.196 176.796 176.600 0.000 0.000 1.025 185 K CA -0.092 56.195 56.287 -0.001 0.000 1.104 185 K CB 0.461 32.959 32.500 -0.003 0.000 0.855 185 K HN 0.111 nan 8.250 nan 0.000 0.531 186 V N 0.214 120.131 119.914 0.006 0.000 2.547 186 V HA 0.480 4.600 4.120 -0.000 0.000 0.299 186 V C -0.277 175.830 176.094 0.023 0.000 1.040 186 V CA -1.317 60.987 62.300 0.007 0.000 0.913 186 V CB 1.320 33.148 31.823 0.009 0.000 0.992 186 V HN 0.379 nan 8.190 nan 0.000 0.449 187 R N 4.580 125.076 120.500 -0.007 0.000 2.500 187 R HA 0.449 4.789 4.340 -0.000 0.000 0.275 187 R C 0.035 176.334 176.300 -0.002 0.000 1.051 187 R CA -0.653 55.434 56.100 -0.022 0.000 1.088 187 R CB 0.962 31.180 30.300 -0.137 0.000 1.063 187 R HN 0.993 nan 8.270 nan 0.000 0.511 188 W N 2.249 123.541 121.300 -0.014 0.000 2.093 188 W HA 0.422 5.082 4.660 0.000 0.000 0.352 188 W C -0.555 175.959 176.519 -0.009 0.000 1.294 188 W CA -0.979 56.358 57.345 -0.012 0.000 1.290 188 W CB -0.184 29.268 29.460 -0.013 0.000 1.149 188 W HN 0.457 nan 8.180 nan 0.000 0.606 189 V N -0.628 119.349 119.914 0.105 0.000 2.864 189 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 189 V C 0.470 176.627 176.094 0.105 0.000 1.073 189 V CA -0.579 61.660 62.300 -0.100 0.000 0.956 189 V CB 0.919 32.719 31.823 -0.038 0.000 1.023 189 V HN 0.827 nan 8.190 nan 0.000 0.435 190 T N 0.000 114.534 114.554 -0.033 0.000 3.816 190 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 190 T CA 0.000 62.182 62.100 0.136 0.000 1.349 190 T CB 0.000 68.897 68.868 0.047 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658