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 2bkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPVVLSYMD SLLRQSDVSL LDPPSWLNDH IIGFAFEYFA NSQFHDSSDH DATA SEQUENCE VSFISPEVTQ FIKCTSNPAE IAMFLEPLDL PNKRVVFLAI NDNSNQAAXG DATA SEQUENCE SHWSLLVYLQ DKNSFFHYDS HSRSNSVHAK QVAEKLEAFL GRKGDKLAFV DATA SEQUENCE EEKAPAQQNS YDCGMYVICN TEALCQNFFR QQTESLLQLL TPAYITKKRG DATA SEQUENCE EWKDLIATLA KK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 D N 2.595 122.987 120.400 -0.014 0.000 2.405 2 D HA 0.645 7.168 4.640 3.139 0.000 0.264 2 D C -2.820 173.466 176.300 -0.023 0.000 1.240 2 D CA -1.253 52.737 54.000 -0.017 0.000 0.893 2 D CB 1.255 42.049 40.800 -0.011 0.000 1.198 2 D HN 0.510 nan 8.370 nan 0.000 0.514 3 P HA 0.190 nan 4.420 nan 0.000 0.276 3 P C -0.162 177.113 177.300 -0.042 0.000 1.244 3 P CA -0.593 62.488 63.100 -0.031 0.000 0.801 3 P CB 1.141 32.824 31.700 -0.030 0.000 1.006 4 V N 2.506 122.393 119.914 -0.045 0.000 2.529 4 V HA -0.054 5.949 4.120 3.139 0.000 0.292 4 V C 1.598 177.657 176.094 -0.058 0.000 1.028 4 V CA 0.446 62.712 62.300 -0.058 0.000 1.074 4 V CB 0.881 32.671 31.823 -0.056 0.000 0.958 4 V HN 0.361 nan 8.190 nan 0.000 0.481 5 V N 5.487 125.356 119.914 -0.076 0.000 2.922 5 V HA 0.297 6.300 4.120 3.139 0.000 0.242 5 V C 0.148 176.190 176.094 -0.087 0.000 1.094 5 V CA 0.450 62.702 62.300 -0.079 0.000 1.106 5 V CB 0.566 32.333 31.823 -0.093 0.000 0.799 5 V HN 0.615 nan 8.190 nan 0.000 0.474 6 L N -0.259 120.901 121.223 -0.105 0.000 2.543 6 L HA 0.633 6.856 4.340 3.139 0.000 0.265 6 L C -0.783 176.050 176.870 -0.062 0.000 0.945 6 L CA -0.058 54.724 54.840 -0.095 0.000 0.869 6 L CB 2.129 44.076 42.059 -0.187 0.000 1.294 6 L HN -0.043 nan 8.230 nan 0.000 0.405 7 S N 4.383 120.084 115.700 0.001 0.000 2.438 7 S HA 0.641 6.994 4.470 3.139 0.000 0.316 7 S C -1.555 173.124 174.600 0.131 0.000 1.084 7 S CA -0.248 57.974 58.200 0.035 0.000 1.107 7 S CB 0.416 63.620 63.200 0.007 0.000 0.981 7 S HN 0.624 nan 8.310 nan 0.000 0.466 8 Y N 7.860 128.193 120.300 0.055 0.000 2.322 8 Y HA 0.429 6.860 4.550 3.135 0.000 0.324 8 Y C 0.348 176.335 175.900 0.144 0.000 1.027 8 Y CA -0.755 57.433 58.100 0.147 0.000 1.179 8 Y CB 0.486 39.145 38.460 0.332 0.000 1.136 8 Y HN 0.832 nan 8.280 nan 0.000 0.449 9 M N 1.467 120.840 119.600 -0.377 0.000 7.319 9 M HA -0.370 5.993 4.480 3.139 0.000 0.312 9 M C 0.110 176.386 176.300 -0.040 0.000 0.480 9 M CA 2.066 57.226 55.300 -0.234 0.000 1.311 9 M CB -1.429 31.017 32.600 -0.257 0.000 0.421 9 M HN 0.734 nan 8.290 nan 0.000 0.740 10 D N 1.070 121.489 120.400 0.031 0.000 2.395 10 D HA 0.299 6.822 4.640 3.139 0.000 0.226 10 D C -0.232 176.118 176.300 0.083 0.000 1.146 10 D CA 0.258 54.285 54.000 0.045 0.000 0.830 10 D CB 0.127 40.952 40.800 0.042 0.000 0.958 10 D HN 0.219 nan 8.370 nan 0.000 0.501 11 S N 0.546 116.329 115.700 0.139 0.000 2.475 11 S HA 0.537 6.890 4.470 3.139 0.000 0.298 11 S C -0.503 174.132 174.600 0.058 0.000 1.119 11 S CA -0.587 57.705 58.200 0.153 0.000 1.085 11 S CB 1.878 65.286 63.200 0.346 0.000 1.028 11 S HN 0.078 nan 8.310 nan 0.000 0.489 12 L N 3.913 125.104 121.223 -0.052 0.000 2.372 12 L HA 0.559 6.782 4.340 3.139 0.000 0.274 12 L C -1.451 175.301 176.870 -0.196 0.000 0.988 12 L CA -0.127 54.647 54.840 -0.110 0.000 0.833 12 L CB 1.053 43.039 42.059 -0.123 0.000 1.236 12 L HN 0.569 nan 8.230 nan 0.000 0.410 13 L N 4.853 125.972 121.223 -0.173 0.000 2.313 13 L HA 0.610 6.833 4.340 3.139 0.000 0.283 13 L C 0.045 176.827 176.870 -0.147 0.000 1.013 13 L CA -0.734 53.992 54.840 -0.191 0.000 0.816 13 L CB 1.606 43.512 42.059 -0.256 0.000 1.236 13 L HN 0.575 nan 8.230 nan 0.000 0.419 14 R N 0.901 121.330 120.500 -0.119 0.000 2.608 14 R HA 0.228 6.451 4.340 3.139 0.000 0.255 14 R C 0.519 176.780 176.300 -0.064 0.000 1.086 14 R CA -0.824 55.228 56.100 -0.080 0.000 1.125 14 R CB 0.669 30.935 30.300 -0.058 0.000 1.193 14 R HN 0.393 nan 8.270 nan 0.000 0.553 15 Q N 0.985 120.755 119.800 -0.049 0.000 2.124 15 Q HA -0.147 6.076 4.340 3.139 0.000 0.202 15 Q C 1.656 177.640 176.000 -0.028 0.000 0.977 15 Q CA 2.436 58.214 55.803 -0.042 0.000 0.850 15 Q CB -0.182 28.536 28.738 -0.034 0.000 0.901 15 Q HN 0.737 nan 8.270 nan 0.000 0.429 16 S N -0.307 115.385 115.700 -0.014 0.000 2.383 16 S HA -0.135 6.219 4.470 3.139 0.000 0.227 16 S C 1.461 176.070 174.600 0.015 0.000 1.026 16 S CA 1.159 59.361 58.200 0.004 0.000 0.981 16 S CB -0.373 62.836 63.200 0.016 0.000 0.818 16 S HN 0.376 nan 8.310 nan 0.000 0.472 17 D N 1.720 122.129 120.400 0.015 0.000 2.097 17 D HA -0.032 6.491 4.640 3.139 0.000 0.197 17 D C 2.211 178.504 176.300 -0.013 0.000 0.984 17 D CA 1.178 55.195 54.000 0.028 0.000 0.826 17 D CB -0.486 40.335 40.800 0.036 0.000 0.973 17 D HN 0.343 nan 8.370 nan 0.000 0.460 18 V N 1.218 121.105 119.914 -0.046 0.000 2.343 18 V HA -0.192 5.811 4.120 3.139 0.000 0.247 18 V C 2.416 178.490 176.094 -0.034 0.000 1.051 18 V CA 1.500 63.763 62.300 -0.061 0.000 1.036 18 V CB -0.578 31.195 31.823 -0.083 0.000 0.654 18 V HN 0.110 nan 8.190 nan 0.000 0.451 19 S N 0.097 115.783 115.700 -0.024 0.000 2.465 19 S HA -0.067 6.286 4.470 3.139 0.000 0.241 19 S C 1.749 176.344 174.600 -0.008 0.000 1.000 19 S CA 1.090 59.280 58.200 -0.017 0.000 0.964 19 S CB -0.394 62.799 63.200 -0.013 0.000 0.763 19 S HN 0.503 nan 8.310 nan 0.000 0.512 20 L N 0.508 121.733 121.223 0.003 0.000 2.376 20 L HA 0.030 6.253 4.340 3.139 0.000 0.219 20 L C 1.729 178.602 176.870 0.005 0.000 1.133 20 L CA 0.636 55.489 54.840 0.022 0.000 0.816 20 L CB -0.421 41.669 42.059 0.052 0.000 0.933 20 L HN 0.303 nan 8.230 nan 0.000 0.449 21 L N -0.961 120.257 121.223 -0.009 0.000 2.551 21 L HA -0.045 6.178 4.340 3.139 0.000 0.228 21 L C 0.334 177.196 176.870 -0.014 0.000 1.153 21 L CA 0.502 55.337 54.840 -0.007 0.000 0.851 21 L CB -0.226 41.836 42.059 0.006 0.000 0.959 21 L HN 0.194 nan 8.230 nan 0.000 0.451 22 D N 0.628 121.010 120.400 -0.030 0.000 2.249 22 D HA 0.227 6.750 4.640 3.139 0.000 0.246 22 D C -2.216 174.016 176.300 -0.114 0.000 1.114 22 D CA -1.329 52.640 54.000 -0.052 0.000 0.854 22 D CB 1.388 42.161 40.800 -0.045 0.000 1.132 22 D HN -0.102 nan 8.370 nan 0.000 0.461 23 P HA 0.097 nan 4.420 nan 0.000 0.269 23 P C -2.026 175.064 177.300 -0.349 0.000 1.209 23 P CA -0.932 61.934 63.100 -0.390 0.000 0.776 23 P CB 0.107 31.680 31.700 -0.212 0.000 0.876 24 P HA 0.150 nan 4.420 nan 0.000 0.227 24 P C -0.714 176.194 177.300 -0.652 0.000 1.801 24 P CA -0.032 62.390 63.100 -1.130 0.000 0.971 24 P CB 0.106 31.413 31.700 -0.654 0.000 1.653 25 S N 0.348 115.860 115.700 -0.314 0.000 2.584 25 S HA 0.243 6.596 4.470 3.139 0.000 0.273 25 S C -0.287 174.395 174.600 0.138 0.000 1.311 25 S CA -0.314 57.897 58.200 0.018 0.000 1.034 25 S CB 0.401 63.623 63.200 0.037 0.000 0.939 25 S HN 0.193 nan 8.310 nan 0.000 0.513 26 W N 2.481 123.843 121.300 0.103 0.000 2.315 26 W HA 0.422 6.960 4.660 3.130 0.000 0.316 26 W C 0.052 176.660 176.519 0.149 0.000 1.211 26 W CA -0.785 56.671 57.345 0.185 0.000 1.201 26 W CB 0.018 29.591 29.460 0.188 0.000 1.184 26 W HN 0.383 nan 8.180 nan 0.000 0.544 27 L N 4.588 126.009 121.223 0.331 0.000 2.467 27 L HA 0.101 6.325 4.340 3.139 0.000 0.270 27 L C 0.737 177.792 176.870 0.309 0.000 1.205 27 L CA -0.398 54.546 54.840 0.173 0.000 0.828 27 L CB 0.055 42.083 42.059 -0.052 0.000 1.101 27 L HN 0.546 nan 8.230 nan 0.000 0.479 28 N N 0.220 119.016 118.700 0.161 0.000 2.813 28 N HA 0.100 6.723 4.740 3.139 0.000 0.320 28 N C 0.209 175.779 175.510 0.101 0.000 1.315 28 N CA -0.606 52.584 53.050 0.234 0.000 0.871 28 N CB 0.274 38.818 38.487 0.094 0.000 1.241 28 N HN 0.580 nan 8.380 nan 0.000 0.602 29 D N -0.883 119.612 120.400 0.158 0.000 2.178 29 D HA -0.197 6.327 4.640 3.139 0.000 0.202 29 D C 1.226 177.467 176.300 -0.099 0.000 0.974 29 D CA 1.563 55.572 54.000 0.016 0.000 0.841 29 D CB -0.925 39.961 40.800 0.143 0.000 0.953 29 D HN 0.730 nan 8.370 nan 0.000 0.478 30 H N 0.209 119.281 119.070 0.004 0.000 2.319 30 H HA 0.017 6.456 4.556 3.138 0.000 0.299 30 H C 2.305 177.606 175.328 -0.046 0.000 1.092 30 H CA 1.236 57.276 56.048 -0.013 0.000 1.302 30 H CB -0.009 29.750 29.762 -0.006 0.000 1.373 30 H HN 0.115 nan 8.280 nan 0.000 0.497 31 I N 0.149 120.725 120.570 0.010 0.000 2.202 31 I HA -0.224 5.829 4.170 3.139 0.000 0.242 31 I C 1.912 177.887 176.117 -0.236 0.000 1.091 31 I CA 1.120 62.373 61.300 -0.080 0.000 1.368 31 I CB -0.118 37.806 38.000 -0.126 0.000 1.058 31 I HN 0.174 nan 8.210 nan 0.000 0.410 32 I N 0.762 121.072 120.570 -0.433 0.000 2.286 32 I HA -0.186 5.867 4.170 3.139 0.000 0.248 32 I C 2.605 178.399 176.117 -0.539 0.000 1.115 32 I CA 1.661 62.562 61.300 -0.666 0.000 1.392 32 I CB -0.829 36.524 38.000 -1.077 0.000 1.065 32 I HN 0.210 nan 8.210 nan 0.000 0.418 33 G N 0.236 108.856 108.800 -0.300 0.000 2.402 33 G HA2 -0.298 5.545 3.960 3.139 0.000 0.216 33 G HA3 -0.298 5.545 3.960 3.139 0.000 0.216 33 G C 1.637 176.552 174.900 0.025 0.000 1.162 33 G CA 0.551 45.591 45.100 -0.099 0.000 0.777 33 G HN 0.353 nan 8.290 nan 0.000 0.539 34 F N 2.665 122.556 119.950 -0.099 0.000 2.069 34 F HA -0.010 6.406 4.527 3.148 0.000 0.298 34 F C 2.764 178.475 175.800 -0.149 0.000 1.113 34 F CA 1.422 59.383 58.000 -0.065 0.000 1.214 34 F CB -0.637 38.302 39.000 -0.102 0.000 0.978 34 F HN 0.233 nan 8.300 nan 0.000 0.474 35 A N 0.329 122.745 122.820 -0.673 0.000 1.892 35 A HA -0.223 5.981 4.320 3.139 0.000 0.218 35 A C 2.174 179.238 177.584 -0.867 0.000 1.188 35 A CA 1.976 53.379 52.037 -1.057 0.000 0.631 35 A CB -1.567 16.670 19.000 -1.272 0.000 0.822 35 A HN 0.446 nan 8.150 nan 0.000 0.447 36 F N 0.239 119.810 119.950 -0.631 0.000 2.134 36 F HA -0.097 4.641 4.527 0.351 0.000 0.299 36 F C 2.484 178.110 175.800 -0.290 0.000 1.097 36 F CA 1.298 59.090 58.000 -0.347 0.000 1.264 36 F CB -0.856 38.158 39.000 0.022 0.000 1.001 36 F HN 0.376 nan 8.300 nan 0.000 0.479 37 E N -1.526 118.697 120.200 0.037 0.000 2.150 37 E HA -0.257 5.976 4.350 3.139 0.000 0.193 37 E C 2.064 178.729 176.600 0.108 0.000 0.985 37 E CA 1.096 57.573 56.400 0.129 0.000 0.814 37 E CB -0.464 29.406 29.700 0.284 0.000 0.752 37 E HN 0.453 nan 8.360 nan 0.000 0.466 38 Y N 0.574 120.664 120.300 -0.349 0.000 2.181 38 Y HA -0.257 6.169 4.550 3.126 0.000 0.288 38 Y C 1.879 177.655 175.900 -0.208 0.000 1.146 38 Y CA 1.444 59.281 58.100 -0.438 0.000 1.164 38 Y CB -0.181 37.737 38.460 -0.903 0.000 0.982 38 Y HN -0.063 nan 8.280 nan 0.000 0.515 39 F N -0.064 119.743 119.950 -0.238 0.000 2.095 39 F HA -0.217 6.133 4.527 3.039 0.000 0.298 39 F C 2.633 178.229 175.800 -0.339 0.000 1.104 39 F CA 1.083 58.845 58.000 -0.397 0.000 1.232 39 F CB -1.590 36.780 39.000 -1.049 0.000 0.987 39 F HN 0.145 nan 8.300 nan 0.000 0.475 40 A N -0.195 122.528 122.820 -0.162 0.000 1.930 40 A HA -0.157 6.046 4.320 3.139 0.000 0.217 40 A C 2.046 179.729 177.584 0.164 0.000 1.175 40 A CA 1.922 54.074 52.037 0.191 0.000 0.627 40 A CB -0.527 18.629 19.000 0.260 0.000 0.815 40 A HN 0.414 nan 8.150 nan 0.000 0.443 41 N N -2.057 116.676 118.700 0.055 0.000 2.348 41 N HA 0.046 6.669 4.740 3.139 0.000 0.183 41 N C 1.476 176.933 175.510 -0.088 0.000 1.094 41 N CA 1.046 54.113 53.050 0.028 0.000 0.885 41 N CB 0.745 39.252 38.487 0.034 0.000 1.065 41 N HN 0.466 nan 8.380 nan 0.000 0.472 42 S N -0.018 115.519 115.700 -0.272 0.000 3.148 42 S HA 0.101 6.454 4.470 3.139 0.000 0.246 42 S C 1.566 175.947 174.600 -0.366 0.000 1.041 42 S CA -0.014 57.907 58.200 -0.464 0.000 0.813 42 S CB 0.199 62.792 63.200 -1.012 0.000 0.813 42 S HN 0.112 nan 8.310 nan 0.000 0.546 43 Q N -0.902 118.558 119.800 -0.566 0.000 2.123 43 Q HA 0.160 6.383 4.340 3.139 0.000 0.196 43 Q C -0.240 175.282 176.000 -0.797 0.000 0.958 43 Q CA 1.090 56.518 55.803 -0.624 0.000 0.841 43 Q CB 0.125 28.475 28.738 -0.648 0.000 0.915 43 Q HN 0.596 nan 8.270 nan 0.000 0.455 44 F N 0.255 120.234 119.950 0.047 0.000 2.881 44 F HA 0.192 6.599 4.527 3.134 0.000 0.343 44 F C 1.177 176.972 175.800 -0.008 0.000 1.233 44 F CA -0.540 57.474 58.000 0.024 0.000 1.262 44 F CB 0.118 39.187 39.000 0.115 0.000 0.980 44 F HN 0.197 nan 8.300 nan 0.000 0.506 45 H N -0.065 119.021 119.070 0.027 0.000 2.423 45 H HA -0.109 6.329 4.556 3.135 0.000 0.297 45 H C 0.973 176.303 175.328 0.004 0.000 1.075 45 H CA 1.780 57.838 56.048 0.016 0.000 1.342 45 H CB -0.242 29.496 29.762 -0.040 0.000 1.395 45 H HN 0.372 nan 8.280 nan 0.000 0.530 46 D N 0.877 120.861 120.400 -0.693 0.000 2.363 46 D HA -0.041 6.482 4.640 3.139 0.000 0.226 46 D C 0.859 177.035 176.300 -0.207 0.000 1.020 46 D CA 0.302 54.042 54.000 -0.434 0.000 0.892 46 D CB -0.245 40.288 40.800 -0.445 0.000 0.900 46 D HN 0.281 nan 8.370 nan 0.000 0.531 47 S N -0.294 115.292 115.700 -0.190 0.000 2.578 47 S HA 0.014 6.367 4.470 3.139 0.000 0.231 47 S C 1.696 176.122 174.600 -0.290 0.000 0.994 47 S CA 0.089 58.118 58.200 -0.284 0.000 0.956 47 S CB 0.419 63.247 63.200 -0.621 0.000 0.870 47 S HN 0.411 nan 8.310 nan 0.000 0.494 48 S N 1.913 117.515 115.700 -0.164 0.000 2.442 48 S HA -0.156 6.198 4.470 3.139 0.000 0.236 48 S C 1.139 175.627 174.600 -0.187 0.000 1.007 48 S CA 1.041 59.182 58.200 -0.098 0.000 0.965 48 S CB -0.394 62.807 63.200 0.002 0.000 0.773 48 S HN 0.288 nan 8.310 nan 0.000 0.504 49 D N 1.378 121.567 120.400 -0.352 0.000 2.221 49 D HA -0.101 6.422 4.640 3.139 0.000 0.204 49 D C 1.506 177.539 176.300 -0.445 0.000 0.982 49 D CA 1.291 55.009 54.000 -0.470 0.000 0.857 49 D CB -0.254 40.106 40.800 -0.734 0.000 0.934 49 D HN 0.649 nan 8.370 nan 0.000 0.475 50 H N -1.664 117.336 119.070 -0.116 0.000 2.885 50 H HA 0.334 6.771 4.556 3.135 0.000 0.260 50 H C 0.257 175.531 175.328 -0.090 0.000 0.985 50 H CA -0.030 55.965 56.048 -0.088 0.000 1.210 50 H CB 0.909 30.635 29.762 -0.061 0.000 1.466 50 H HN -0.055 nan 8.280 nan 0.000 0.493 51 V N 0.650 120.509 119.914 -0.092 0.000 2.876 51 V HA 0.553 6.557 4.120 3.139 0.000 0.312 51 V C -0.905 175.064 176.094 -0.207 0.000 1.085 51 V CA -0.488 61.718 62.300 -0.156 0.000 0.945 51 V CB 2.605 34.294 31.823 -0.224 0.000 1.017 51 V HN 0.137 nan 8.190 nan 0.000 0.428 52 S N 5.084 120.636 115.700 -0.247 0.000 2.521 52 S HA 0.737 7.090 4.470 3.139 0.000 0.295 52 S C -1.288 173.169 174.600 -0.238 0.000 1.098 52 S CA -0.243 57.877 58.200 -0.133 0.000 0.999 52 S CB 1.341 64.562 63.200 0.035 0.000 1.034 52 S HN 0.535 nan 8.310 nan 0.000 0.483 53 F N 3.238 123.296 119.950 0.179 0.000 2.347 53 F HA 0.460 6.812 4.527 3.040 0.000 0.366 53 F C 0.194 176.182 175.800 0.313 0.000 1.107 53 F CA -0.952 57.127 58.000 0.132 0.000 1.058 53 F CB 0.616 39.555 39.000 -0.103 0.000 1.236 53 F HN 0.283 nan 8.300 nan 0.000 0.456 54 I N 2.491 123.368 120.570 0.512 0.000 2.529 54 I HA 0.061 6.114 4.170 3.139 0.000 0.284 54 I C 0.852 177.259 176.117 0.483 0.000 1.082 54 I CA -0.225 61.327 61.300 0.421 0.000 1.406 54 I CB 0.835 39.042 38.000 0.346 0.000 1.405 54 I HN 0.610 nan 8.210 nan 0.000 0.548 55 S N 7.203 123.100 115.700 0.329 0.000 2.573 55 S HA 0.146 6.500 4.470 3.139 0.000 0.277 55 S C -1.753 172.970 174.600 0.206 0.000 1.346 55 S CA -0.759 57.593 58.200 0.252 0.000 1.034 55 S CB 0.641 63.928 63.200 0.145 0.000 0.879 55 S HN 0.445 nan 8.310 nan 0.000 0.528 56 P HA -0.111 nan 4.420 nan 0.000 0.218 56 P C 1.461 178.867 177.300 0.176 0.000 1.148 56 P CA 1.297 64.498 63.100 0.168 0.000 0.822 56 P CB 0.036 31.812 31.700 0.127 0.000 0.784 57 E N -0.151 120.116 120.200 0.112 0.000 2.051 57 E HA -0.149 6.084 4.350 3.139 0.000 0.192 57 E C 1.773 178.421 176.600 0.080 0.000 0.991 57 E CA 1.329 57.767 56.400 0.064 0.000 0.799 57 E CB -0.427 29.262 29.700 -0.019 0.000 0.748 57 E HN -0.047 nan 8.360 nan 0.000 0.449 58 V N 0.940 120.894 119.914 0.067 0.000 2.343 58 V HA -0.233 5.770 4.120 3.139 0.000 0.247 58 V C 2.411 178.658 176.094 0.254 0.000 1.051 58 V CA 2.143 64.530 62.300 0.145 0.000 1.036 58 V CB -0.698 31.202 31.823 0.129 0.000 0.654 58 V HN 0.398 nan 8.190 nan 0.000 0.451 59 T N -0.536 114.153 114.554 0.225 0.000 2.708 59 T HA -0.280 5.953 4.350 3.139 0.000 0.266 59 T C 1.938 176.753 174.700 0.191 0.000 1.037 59 T CA 1.942 64.177 62.100 0.224 0.000 1.146 59 T CB -0.246 68.781 68.868 0.265 0.000 0.865 59 T HN 0.469 nan 8.240 nan 0.000 0.435 60 Q N 0.308 120.219 119.800 0.185 0.000 2.124 60 Q HA -0.065 6.159 4.340 3.139 0.000 0.202 60 Q C 1.858 177.958 176.000 0.168 0.000 0.977 60 Q CA 1.357 57.241 55.803 0.136 0.000 0.850 60 Q CB -0.641 28.161 28.738 0.107 0.000 0.901 60 Q HN 0.507 nan 8.270 nan 0.000 0.429 61 F N 0.188 120.179 119.950 0.068 0.000 2.102 61 F HA -0.108 6.298 4.527 3.131 0.000 0.298 61 F C 1.677 177.528 175.800 0.085 0.000 1.105 61 F CA 1.412 59.465 58.000 0.089 0.000 1.239 61 F CB -0.367 38.722 39.000 0.147 0.000 0.991 61 F HN 0.136 nan 8.300 nan 0.000 0.474 62 I N 0.348 120.944 120.570 0.043 0.000 2.208 62 I HA -0.339 5.715 4.170 3.139 0.000 0.245 62 I C 2.601 178.670 176.117 -0.081 0.000 1.097 62 I CA 1.624 62.884 61.300 -0.068 0.000 1.363 62 I CB -0.643 37.384 38.000 0.046 0.000 1.051 62 I HN 0.107 nan 8.210 nan 0.000 0.413 63 K N 0.585 120.977 120.400 -0.012 0.000 2.074 63 K HA -0.224 5.979 4.320 3.139 0.000 0.209 63 K C 1.791 178.354 176.600 -0.063 0.000 1.048 63 K CA 1.910 58.186 56.287 -0.018 0.000 0.926 63 K CB -0.118 32.385 32.500 0.006 0.000 0.713 63 K HN 0.401 nan 8.250 nan 0.000 0.444 64 C N 0.765 120.008 119.300 -0.095 0.000 2.791 64 C HA 0.234 6.578 4.460 3.139 0.000 0.270 64 C C 0.435 175.316 174.990 -0.182 0.000 1.257 64 C CA -0.456 58.498 59.018 -0.106 0.000 1.699 64 C CB -0.234 27.478 27.740 -0.045 0.000 1.904 64 C HN 0.309 nan 8.230 nan 0.000 0.603 65 T N -0.053 114.335 114.554 -0.277 0.000 2.876 65 T HA 0.306 6.539 4.350 3.139 0.000 0.289 65 T C 0.679 175.268 174.700 -0.185 0.000 1.014 65 T CA -0.185 61.747 62.100 -0.281 0.000 0.986 65 T CB 1.665 70.232 68.868 -0.502 0.000 1.021 65 T HN 0.266 nan 8.240 nan 0.000 0.458 66 S N 1.224 116.848 115.700 -0.126 0.000 2.578 66 S HA 0.134 6.487 4.470 3.139 0.000 0.231 66 S C 0.507 175.065 174.600 -0.070 0.000 0.994 66 S CA -0.503 57.644 58.200 -0.088 0.000 0.956 66 S CB -0.185 62.975 63.200 -0.066 0.000 0.870 66 S HN 0.552 nan 8.310 nan 0.000 0.494 67 N N 3.615 122.267 118.700 -0.080 0.000 2.416 67 N HA 0.228 6.852 4.740 3.139 0.000 0.265 67 N C -1.933 173.553 175.510 -0.039 0.000 1.195 67 N CA -1.804 51.216 53.050 -0.049 0.000 0.943 67 N CB 1.238 39.700 38.487 -0.042 0.000 1.115 67 N HN 0.035 nan 8.380 nan 0.000 0.481 68 P HA -0.070 nan 4.420 nan 0.000 0.218 68 P C 0.747 178.071 177.300 0.040 0.000 1.149 68 P CA 1.089 64.201 63.100 0.021 0.000 0.817 68 P CB 0.163 31.882 31.700 0.031 0.000 0.785 69 A N 0.033 122.867 122.820 0.024 0.000 1.930 69 A HA -0.202 6.001 4.320 3.139 0.000 0.217 69 A C 2.135 179.722 177.584 0.005 0.000 1.175 69 A CA 1.500 53.551 52.037 0.024 0.000 0.627 69 A CB -1.043 17.965 19.000 0.014 0.000 0.815 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 E N -0.531 119.672 120.200 0.005 0.000 2.158 70 E HA -0.049 6.184 4.350 3.139 0.000 0.191 70 E C 1.777 178.400 176.600 0.039 0.000 0.982 70 E CA 0.791 57.222 56.400 0.052 0.000 0.823 70 E CB -0.193 29.529 29.700 0.037 0.000 0.766 70 E HN 0.684 nan 8.360 nan 0.000 0.468 71 I N 1.167 121.712 120.570 -0.041 0.000 2.286 71 I HA -0.254 5.799 4.170 3.139 0.000 0.248 71 I C 2.444 178.506 176.117 -0.091 0.000 1.115 71 I CA 1.000 62.275 61.300 -0.042 0.000 1.392 71 I CB -0.151 37.830 38.000 -0.031 0.000 1.065 71 I HN 0.072 nan 8.210 nan 0.000 0.418 72 A N 1.193 123.989 122.820 -0.041 0.000 1.968 72 A HA -0.185 6.019 4.320 3.139 0.000 0.217 72 A C 2.419 179.913 177.584 -0.150 0.000 1.169 72 A CA 1.450 53.443 52.037 -0.073 0.000 0.638 72 A CB -0.613 18.532 19.000 0.242 0.000 0.812 72 A HN 0.537 nan 8.150 nan 0.000 0.446 73 M N -2.207 117.288 119.600 -0.175 0.000 2.108 73 M HA -0.069 6.294 4.480 3.139 0.000 0.261 73 M C 1.700 177.781 176.300 -0.367 0.000 1.066 73 M CA 1.990 57.102 55.300 -0.315 0.000 1.107 73 M CB -0.847 31.462 32.600 -0.485 0.000 1.356 73 M HN 0.228 nan 8.290 nan 0.000 0.406 74 F N 0.675 120.635 119.950 0.016 0.000 2.664 74 F HA 0.210 6.621 4.527 3.140 0.000 0.296 74 F C 1.955 177.728 175.800 -0.045 0.000 1.125 74 F CA 0.203 58.204 58.000 0.001 0.000 1.444 74 F CB -0.091 38.925 39.000 0.027 0.000 1.114 74 F HN 0.074 nan 8.300 nan 0.000 0.576 75 L N -0.569 120.610 121.223 -0.074 0.000 2.249 75 L HA -0.036 6.187 4.340 3.139 0.000 0.207 75 L C 2.400 179.222 176.870 -0.080 0.000 1.090 75 L CA 0.561 55.253 54.840 -0.247 0.000 0.802 75 L CB -0.416 41.075 42.059 -0.947 0.000 0.947 75 L HN 0.011 nan 8.230 nan 0.000 0.453 76 E N 1.395 121.601 120.200 0.009 0.000 2.086 76 E HA -0.205 6.028 4.350 3.139 0.000 0.200 76 E C -0.604 176.099 176.600 0.172 0.000 1.012 76 E CA 1.885 58.424 56.400 0.231 0.000 0.812 76 E CB -1.114 28.695 29.700 0.181 0.000 0.743 76 E HN 0.274 nan 8.360 nan 0.000 0.453 77 P HA -0.052 nan 4.420 nan 0.000 0.226 77 P C 0.834 178.201 177.300 0.111 0.000 1.153 77 P CA 0.810 63.975 63.100 0.109 0.000 0.777 77 P CB -0.007 31.754 31.700 0.102 0.000 0.794 78 L N -1.187 120.112 121.223 0.125 0.000 2.465 78 L HA -0.025 6.198 4.340 3.139 0.000 0.224 78 L C 0.533 177.475 176.870 0.119 0.000 1.145 78 L CA 0.466 55.379 54.840 0.121 0.000 0.834 78 L CB -1.125 41.009 42.059 0.125 0.000 0.944 78 L HN 0.046 nan 8.230 nan 0.000 0.451 79 D N 0.287 120.767 120.400 0.134 0.000 2.686 79 D HA -0.217 6.307 4.640 3.139 0.000 0.235 79 D C 1.021 177.398 176.300 0.128 0.000 1.160 79 D CA 0.416 54.486 54.000 0.117 0.000 0.645 79 D CB -0.898 39.945 40.800 0.072 0.000 1.039 79 D HN 0.242 nan 8.370 nan 0.000 0.423 80 L N -0.627 120.714 121.223 0.195 0.000 2.131 80 L HA -0.065 6.158 4.340 3.139 0.000 0.210 80 L C -0.471 176.491 176.870 0.153 0.000 1.092 80 L CA 1.004 55.961 54.840 0.194 0.000 0.759 80 L CB -1.140 41.091 42.059 0.287 0.000 0.903 80 L HN 0.224 nan 8.230 nan 0.000 0.435 81 P HA -0.105 nan 4.420 nan 0.000 0.225 81 P C 0.633 177.974 177.300 0.068 0.000 1.148 81 P CA 1.176 64.315 63.100 0.065 0.000 0.779 81 P CB 0.023 31.725 31.700 0.004 0.000 0.780 82 N N -1.041 117.700 118.700 0.069 0.000 2.234 82 N HA 0.073 6.696 4.740 3.139 0.000 0.227 82 N C -0.071 175.474 175.510 0.059 0.000 1.151 82 N CA 0.133 53.216 53.050 0.056 0.000 0.865 82 N CB 0.518 39.029 38.487 0.040 0.000 1.066 82 N HN 0.094 nan 8.380 nan 0.000 0.515 83 K N 0.590 121.033 120.400 0.071 0.000 2.164 83 K HA 0.357 6.560 4.320 3.139 0.000 0.258 83 K C 1.083 177.706 176.600 0.038 0.000 0.951 83 K CA -0.427 55.893 56.287 0.056 0.000 0.844 83 K CB 2.078 34.605 32.500 0.046 0.000 1.099 83 K HN -0.016 nan 8.250 nan 0.000 0.435 84 R N 0.091 120.601 120.500 0.017 0.000 2.119 84 R HA 0.082 6.305 4.340 3.139 0.000 0.222 84 R C 0.306 176.454 176.300 -0.254 0.000 1.088 84 R CA 0.567 56.610 56.100 -0.096 0.000 0.984 84 R CB 0.326 30.574 30.300 -0.086 0.000 0.884 84 R HN 0.211 nan 8.270 nan 0.000 0.447 85 V N 0.635 120.405 119.914 -0.241 0.000 2.808 85 V HA 0.372 6.375 4.120 3.139 0.000 0.308 85 V C -0.878 175.041 176.094 -0.291 0.000 1.099 85 V CA -0.933 61.109 62.300 -0.430 0.000 0.920 85 V CB 2.508 33.897 31.823 -0.724 0.000 1.014 85 V HN -0.257 nan 8.190 nan 0.000 0.425 86 V N 4.273 124.011 119.914 -0.294 0.000 2.577 86 V HA 0.598 6.601 4.120 3.139 0.000 0.303 86 V C -1.140 174.843 176.094 -0.185 0.000 1.042 86 V CA -0.463 61.771 62.300 -0.110 0.000 0.872 86 V CB 1.870 33.763 31.823 0.116 0.000 0.998 86 V HN 0.700 nan 8.190 nan 0.000 0.423 87 F N 4.940 124.903 119.950 0.022 0.000 2.508 87 F HA 0.813 7.186 4.527 3.076 0.000 0.325 87 F C -0.391 175.651 175.800 0.405 0.000 1.090 87 F CA -0.755 57.356 58.000 0.186 0.000 0.945 87 F CB 1.938 40.951 39.000 0.021 0.000 1.156 87 F HN 0.201 nan 8.300 nan 0.000 0.463 88 L N 2.941 124.588 121.223 0.706 0.000 2.439 88 L HA 0.603 6.827 4.340 3.139 0.000 0.270 88 L C -0.380 176.877 176.870 0.646 0.000 0.972 88 L CA -0.730 54.501 54.840 0.651 0.000 0.836 88 L CB 1.955 44.293 42.059 0.464 0.000 1.255 88 L HN 0.691 nan 8.230 nan 0.000 0.404 89 A N 4.847 127.996 122.820 0.548 0.000 2.457 89 A HA 0.552 6.755 4.320 3.139 0.000 0.298 89 A C 0.022 177.910 177.584 0.507 0.000 1.288 89 A CA -0.254 52.025 52.037 0.404 0.000 0.956 89 A CB -0.432 18.525 19.000 -0.071 0.000 1.135 89 A HN 0.497 nan 8.150 nan 0.000 0.535 90 I N 2.634 123.501 120.570 0.494 0.000 2.395 90 I HA 0.186 6.240 4.170 3.139 0.000 0.289 90 I C 0.314 176.577 176.117 0.243 0.000 1.023 90 I CA -0.004 61.512 61.300 0.360 0.000 1.350 90 I CB 0.747 38.967 38.000 0.366 0.000 1.409 90 I HN 0.801 nan 8.210 nan 0.000 0.507 91 N N 4.304 122.979 118.700 -0.041 0.000 2.265 91 N HA 0.558 7.181 4.740 3.139 0.000 0.300 91 N C -1.674 173.643 175.510 -0.322 0.000 1.148 91 N CA -0.486 52.284 53.050 -0.467 0.000 0.772 91 N CB 2.247 40.065 38.487 -1.115 0.000 1.434 91 N HN 0.643 nan 8.380 nan 0.000 0.481 92 D N 0.050 120.267 120.400 -0.305 0.000 2.717 92 D HA 0.363 6.886 4.640 3.139 0.000 0.223 92 D C -1.011 175.172 176.300 -0.194 0.000 1.240 92 D CA -0.450 53.381 54.000 -0.282 0.000 0.801 92 D CB 1.290 41.890 40.800 -0.333 0.000 1.556 92 D HN 0.638 nan 8.370 nan 0.000 0.462 93 N N 0.132 118.717 118.700 -0.191 0.000 2.203 93 N HA 0.164 6.787 4.740 3.139 0.000 0.207 93 N C -0.638 174.808 175.510 -0.107 0.000 1.130 93 N CA -0.266 52.691 53.050 -0.155 0.000 0.861 93 N CB 0.708 39.097 38.487 -0.164 0.000 1.005 93 N HN 0.117 nan 8.380 nan 0.000 0.507 94 S N 2.029 117.687 115.700 -0.071 0.000 2.537 94 S HA 0.037 6.390 4.470 3.139 0.000 0.286 94 S C 0.255 174.836 174.600 -0.032 0.000 1.299 94 S CA -0.248 57.934 58.200 -0.031 0.000 1.067 94 S CB 0.189 63.407 63.200 0.030 0.000 0.864 94 S HN 0.382 nan 8.310 nan 0.000 0.494 95 N N 1.736 120.413 118.700 -0.039 0.000 2.756 95 N HA -0.131 6.492 4.740 3.139 0.000 0.248 95 N C -1.120 174.353 175.510 -0.062 0.000 1.062 95 N CA 0.412 53.438 53.050 -0.040 0.000 0.696 95 N CB -0.808 37.666 38.487 -0.022 0.000 0.946 95 N HN 0.606 nan 8.380 nan 0.000 0.548 96 Q N -0.514 119.229 119.800 -0.095 0.000 2.721 96 Q HA 0.488 6.711 4.340 3.139 0.000 0.257 96 Q C 1.306 177.213 176.000 -0.155 0.000 1.070 96 Q CA 0.120 55.828 55.803 -0.158 0.000 0.910 96 Q CB 0.908 29.498 28.738 -0.247 0.000 1.163 96 Q HN 0.402 nan 8.270 nan 0.000 0.501 97 A N 1.401 124.167 122.820 -0.090 0.000 1.929 97 A HA -0.127 6.077 4.320 3.139 0.000 0.221 97 A C 1.043 178.579 177.584 -0.079 0.000 1.211 97 A CA 2.282 54.283 52.037 -0.060 0.000 0.657 97 A CB 0.017 nan 19.000 nan 0.000 0.827 97 A HN 0.586 nan 8.150 nan 0.000 0.462 101 S N -0.055 115.402 115.700 -0.406 0.000 2.614 101 S HA 0.557 6.910 4.470 3.139 0.000 0.275 101 S C -1.357 173.239 174.600 -0.005 0.000 1.161 101 S CA -0.650 57.435 58.200 -0.191 0.000 0.969 101 S CB 1.274 64.330 63.200 -0.240 0.000 1.059 101 S HN 0.988 nan 8.310 nan 0.000 0.482 102 H N 3.216 122.204 119.070 -0.136 0.000 2.517 102 H HA 0.553 7.004 4.556 3.158 0.000 0.317 102 H C -1.323 173.937 175.328 -0.114 0.000 1.080 102 H CA -0.067 56.000 56.048 0.031 0.000 1.301 102 H CB 0.524 30.358 29.762 0.120 0.000 1.425 102 H HN 0.633 nan 8.280 nan 0.000 0.471 103 W N 4.183 125.276 121.300 -0.346 0.000 2.573 103 W HA 0.483 7.043 4.660 3.166 0.000 0.326 103 W C -0.415 175.973 176.519 -0.219 0.000 1.049 103 W CA -0.522 56.732 57.345 -0.151 0.000 1.220 103 W CB 1.695 31.122 29.460 -0.056 0.000 1.373 103 W HN 0.743 nan 8.180 nan 0.000 0.507 104 S N 1.877 117.787 115.700 0.350 0.000 2.671 104 S HA 0.801 7.154 4.470 3.139 0.000 0.277 104 S C -1.879 173.015 174.600 0.491 0.000 1.165 104 S CA -0.979 57.440 58.200 0.365 0.000 0.822 104 S CB 1.758 65.237 63.200 0.465 0.000 1.150 104 S HN 0.448 nan 8.310 nan 0.000 0.479 105 L N 1.250 122.775 121.223 0.502 0.000 2.356 105 L HA 0.790 7.014 4.340 3.139 0.000 0.277 105 L C -1.543 175.745 176.870 0.697 0.000 0.996 105 L CA -0.765 54.435 54.840 0.601 0.000 0.822 105 L CB 1.509 43.915 42.059 0.579 0.000 1.256 105 L HN 0.832 nan 8.230 nan 0.000 0.413 106 L N 6.194 127.812 121.223 0.657 0.000 2.296 106 L HA 0.755 6.978 4.340 3.139 0.000 0.286 106 L C -1.208 175.976 176.870 0.523 0.000 1.023 106 L CA -0.245 54.957 54.840 0.603 0.000 0.812 106 L CB 1.798 44.174 42.059 0.528 0.000 1.223 106 L HN 0.421 nan 8.230 nan 0.000 0.421 107 V N 5.408 125.604 119.914 0.471 0.000 2.487 107 V HA 0.356 6.359 4.120 3.139 0.000 0.298 107 V C -1.114 175.126 176.094 0.243 0.000 1.028 107 V CA -0.703 61.738 62.300 0.234 0.000 0.860 107 V CB 1.342 33.292 31.823 0.213 0.000 0.991 107 V HN 0.660 nan 8.190 nan 0.000 0.427 108 Y N 5.425 125.659 120.300 -0.110 0.000 2.341 108 Y HA 0.728 7.154 4.550 3.127 0.000 0.337 108 Y C -0.804 174.927 175.900 -0.282 0.000 1.014 108 Y CA -1.010 56.868 58.100 -0.370 0.000 1.111 108 Y CB 1.462 39.645 38.460 -0.463 0.000 1.194 108 Y HN 0.553 nan 8.280 nan 0.000 0.462 109 L N 6.967 127.609 121.223 -0.967 0.000 2.319 109 L HA 0.295 6.518 4.340 3.139 0.000 0.281 109 L C 1.142 177.354 176.870 -1.096 0.000 1.005 109 L CA -0.361 54.029 54.840 -0.750 0.000 0.828 109 L CB 1.930 43.854 42.059 -0.225 0.000 1.227 109 L HN 0.792 nan 8.230 nan 0.000 0.415 110 Q N 2.575 121.894 119.800 -0.801 0.000 2.124 110 Q HA -0.221 6.002 4.340 3.139 0.000 0.202 110 Q C 1.331 177.164 176.000 -0.278 0.000 0.977 110 Q CA 2.167 57.688 55.803 -0.470 0.000 0.850 110 Q CB 0.117 28.777 28.738 -0.131 0.000 0.901 110 Q HN 0.873 nan 8.270 nan 0.000 0.429 111 D N 0.624 120.883 120.400 -0.235 0.000 2.133 111 D HA -0.234 6.289 4.640 3.139 0.000 0.195 111 D C 0.656 176.899 176.300 -0.096 0.000 0.997 111 D CA 1.433 55.355 54.000 -0.129 0.000 0.840 111 D CB -0.122 40.618 40.800 -0.101 0.000 0.947 111 D HN 0.272 nan 8.370 nan 0.000 0.452 112 K N -0.271 120.060 120.400 -0.114 0.000 2.646 112 K HA 0.082 6.285 4.320 3.139 0.000 0.206 112 K C -0.154 176.393 176.600 -0.088 0.000 1.069 112 K CA -0.316 55.933 56.287 -0.063 0.000 1.067 112 K CB 0.110 32.605 32.500 -0.007 0.000 0.807 112 K HN -0.054 nan 8.250 nan 0.000 0.482 113 N N 1.311 119.915 118.700 -0.159 0.000 2.702 113 N HA -0.194 6.430 4.740 3.139 0.000 0.255 113 N C -1.498 173.982 175.510 -0.050 0.000 0.983 113 N CA 0.751 53.769 53.050 -0.053 0.000 0.768 113 N CB -0.827 37.729 38.487 0.115 0.000 0.918 113 N HN 0.110 nan 8.380 nan 0.000 0.540 114 S N 0.146 115.658 115.700 -0.313 0.000 2.568 114 S HA 0.740 7.093 4.470 3.139 0.000 0.302 114 S C -0.556 173.656 174.600 -0.646 0.000 1.082 114 S CA -0.615 57.377 58.200 -0.346 0.000 1.009 114 S CB 1.139 64.081 63.200 -0.429 0.000 1.069 114 S HN 0.231 nan 8.310 nan 0.000 0.500 115 F N 1.250 120.921 119.950 -0.465 0.000 2.508 115 F HA 0.674 7.076 4.527 3.125 0.000 0.325 115 F C -0.769 174.503 175.800 -0.881 0.000 1.090 115 F CA -0.763 57.054 58.000 -0.305 0.000 0.945 115 F CB 1.282 40.340 39.000 0.096 0.000 1.156 115 F HN 0.418 nan 8.300 nan 0.000 0.463 116 F N 1.171 121.134 119.950 0.022 0.000 2.539 116 F HA 0.297 6.699 4.527 3.126 0.000 0.318 116 F C -0.308 175.381 175.800 -0.185 0.000 1.135 116 F CA -0.818 57.051 58.000 -0.219 0.000 0.915 116 F CB 1.446 40.377 39.000 -0.115 0.000 1.176 116 F HN 0.444 nan 8.300 nan 0.000 0.440 117 H N 3.449 122.278 119.070 -0.402 0.000 2.476 117 H HA 0.392 6.822 4.556 3.123 0.000 0.328 117 H C -1.644 173.501 175.328 -0.305 0.000 1.073 117 H CA -0.698 55.251 56.048 -0.165 0.000 1.229 117 H CB 1.037 30.750 29.762 -0.083 0.000 1.432 117 H HN 0.649 nan 8.280 nan 0.000 0.477 118 Y N 3.611 123.856 120.300 -0.091 0.000 2.345 118 Y HA 0.163 6.591 4.550 3.130 0.000 0.331 118 Y C -0.175 175.605 175.900 -0.200 0.000 0.959 118 Y CA -0.824 57.223 58.100 -0.089 0.000 1.204 118 Y CB 1.232 39.747 38.460 0.091 0.000 1.135 118 Y HN 0.599 nan 8.280 nan 0.000 0.477 119 D N 1.072 121.386 120.400 -0.144 0.000 2.593 119 D HA 0.167 6.690 4.640 3.139 0.000 0.251 119 D C 0.499 176.833 176.300 0.057 0.000 1.140 119 D CA -0.296 53.696 54.000 -0.013 0.000 0.855 119 D CB 1.797 42.577 40.800 -0.034 0.000 1.267 119 D HN 0.504 nan 8.370 nan 0.000 0.532 120 S N 2.534 118.276 115.700 0.070 0.000 2.562 120 S HA -0.060 6.294 4.470 3.139 0.000 0.221 120 S C 0.674 175.275 174.600 0.002 0.000 0.975 120 S CA 0.258 58.375 58.200 -0.138 0.000 0.918 120 S CB -0.206 62.651 63.200 -0.571 0.000 0.772 120 S HN 0.537 nan 8.310 nan 0.000 0.531 121 H N 1.827 120.956 119.070 0.098 0.000 2.725 121 H HA 0.542 6.979 4.556 3.135 0.000 0.283 121 H C -0.319 175.024 175.328 0.024 0.000 1.110 121 H CA -0.579 55.482 56.048 0.021 0.000 1.289 121 H CB 0.696 30.421 29.762 -0.062 0.000 1.400 121 H HN 0.163 nan 8.280 nan 0.000 0.493 122 S N 3.934 119.484 115.700 -0.250 0.000 2.931 122 S HA -0.139 6.214 4.470 3.139 0.000 0.342 122 S C 0.979 175.523 174.600 -0.093 0.000 1.220 122 S CA 1.169 59.279 58.200 -0.150 0.000 1.045 122 S CB -0.190 62.908 63.200 -0.170 0.000 0.758 122 S HN 1.033 nan 8.310 nan 0.000 0.508 123 R N 1.916 122.442 120.500 0.042 0.000 3.977 123 R HA -0.196 6.027 4.340 3.139 0.000 0.428 123 R C 1.724 178.108 176.300 0.140 0.000 1.079 123 R CA 1.158 57.325 56.100 0.110 0.000 1.269 123 R CB -2.233 28.096 30.300 0.048 0.000 1.856 123 R HN 0.664 nan 8.270 nan 0.000 0.551 124 S N 0.433 116.228 115.700 0.158 0.000 2.359 124 S HA -0.140 6.214 4.470 3.139 0.000 0.223 124 S C 1.236 175.969 174.600 0.222 0.000 1.039 124 S CA 1.826 60.121 58.200 0.158 0.000 1.042 124 S CB -0.054 63.149 63.200 0.005 0.000 0.915 124 S HN 0.449 nan 8.310 nan 0.000 0.439 125 N N 0.490 119.433 118.700 0.405 0.000 2.270 125 N HA 0.283 6.906 4.740 3.139 0.000 0.198 125 N C 1.308 176.918 175.510 0.166 0.000 1.117 125 N CA 0.168 53.484 53.050 0.444 0.000 0.845 125 N CB -0.124 38.729 38.487 0.611 0.000 0.980 125 N HN 0.261 nan 8.380 nan 0.000 0.486 126 S N -0.157 115.633 115.700 0.150 0.000 2.374 126 S HA -0.095 6.258 4.470 3.139 0.000 0.227 126 S C 1.951 176.425 174.600 -0.209 0.000 1.037 126 S CA 1.001 59.220 58.200 0.031 0.000 1.024 126 S CB -0.036 63.250 63.200 0.143 0.000 0.861 126 S HN 0.098 nan 8.310 nan 0.000 0.456 127 V N 2.124 121.838 119.914 -0.335 0.000 2.287 127 V HA -0.198 5.805 4.120 3.139 0.000 0.248 127 V C 2.229 178.070 176.094 -0.421 0.000 1.053 127 V CA 2.081 64.117 62.300 -0.441 0.000 1.027 127 V CB -0.802 30.712 31.823 -0.515 0.000 0.646 127 V HN 0.619 nan 8.190 nan 0.000 0.447 128 H N 0.114 119.128 119.070 -0.092 0.000 2.403 128 H HA 0.113 6.549 4.556 3.134 0.000 0.298 128 H C 2.406 177.666 175.328 -0.112 0.000 1.059 128 H CA 1.422 57.421 56.048 -0.081 0.000 1.363 128 H CB -0.630 29.119 29.762 -0.020 0.000 1.410 128 H HN 0.465 nan 8.280 nan 0.000 0.528 129 A N 2.020 124.796 122.820 -0.074 0.000 1.902 129 A HA -0.182 6.021 4.320 3.139 0.000 0.217 129 A C 2.338 179.807 177.584 -0.191 0.000 1.181 129 A CA 1.618 53.593 52.037 -0.103 0.000 0.623 129 A CB -0.307 18.396 19.000 -0.495 0.000 0.818 129 A HN 0.335 nan 8.150 nan 0.000 0.443 130 K N -0.403 119.682 120.400 -0.525 0.000 2.057 130 K HA -0.187 6.016 4.320 3.139 0.000 0.206 130 K C 2.298 178.590 176.600 -0.512 0.000 1.050 130 K CA 1.595 57.317 56.287 -0.942 0.000 0.935 130 K CB -0.203 31.654 32.500 -1.072 0.000 0.715 130 K HN 0.775 nan 8.250 nan 0.000 0.439 131 Q N 0.837 120.445 119.800 -0.320 0.000 2.119 131 Q HA -0.085 6.138 4.340 3.139 0.000 0.201 131 Q C 1.854 177.754 176.000 -0.167 0.000 0.972 131 Q CA 1.377 57.053 55.803 -0.211 0.000 0.847 131 Q CB -0.632 28.026 28.738 -0.133 0.000 0.903 131 Q HN -0.029 nan 8.270 nan 0.000 0.433 132 V N 1.357 121.198 119.914 -0.122 0.000 2.307 132 V HA -0.245 5.758 4.120 3.139 0.000 0.245 132 V C 2.532 178.548 176.094 -0.132 0.000 1.045 132 V CA 1.669 63.932 62.300 -0.061 0.000 1.024 132 V CB -1.264 30.583 31.823 0.039 0.000 0.651 132 V HN 0.590 nan 8.190 nan 0.000 0.449 133 A N 0.088 122.748 122.820 -0.265 0.000 1.903 133 A HA -0.320 5.883 4.320 3.139 0.000 0.219 133 A C 2.131 179.297 177.584 -0.697 0.000 1.191 133 A CA 2.326 53.920 52.037 -0.738 0.000 0.638 133 A CB -0.608 17.873 19.000 -0.866 0.000 0.823 133 A HN 0.666 nan 8.150 nan 0.000 0.451 134 E N -0.362 119.576 120.200 -0.437 0.000 2.110 134 E HA -0.203 6.030 4.350 3.139 0.000 0.193 134 E C 2.062 178.577 176.600 -0.142 0.000 0.988 134 E CA 1.433 57.672 56.400 -0.269 0.000 0.804 134 E CB -0.169 29.404 29.700 -0.212 0.000 0.745 134 E HN 0.641 nan 8.360 nan 0.000 0.458 135 K N 0.383 120.715 120.400 -0.113 0.000 2.103 135 K HA -0.101 6.102 4.320 3.139 0.000 0.204 135 K C 2.127 178.753 176.600 0.044 0.000 1.052 135 K CA 0.562 56.831 56.287 -0.031 0.000 0.945 135 K CB -0.070 32.408 32.500 -0.036 0.000 0.722 135 K HN 0.006 nan 8.250 nan 0.000 0.443 136 L N 1.932 123.179 121.223 0.040 0.000 2.056 136 L HA -0.144 6.080 4.340 3.139 0.000 0.207 136 L C 2.206 179.172 176.870 0.160 0.000 1.078 136 L CA 1.790 56.717 54.840 0.145 0.000 0.749 136 L CB -0.399 41.774 42.059 0.191 0.000 0.901 136 L HN 0.184 nan 8.230 nan 0.000 0.433 137 E N -0.576 119.704 120.200 0.133 0.000 2.058 137 E HA -0.269 5.964 4.350 3.139 0.000 0.194 137 E C 2.070 178.709 176.600 0.065 0.000 0.997 137 E CA 1.287 57.771 56.400 0.141 0.000 0.801 137 E CB -0.157 29.647 29.700 0.173 0.000 0.746 137 E HN 0.614 nan 8.360 nan 0.000 0.450 138 A N 0.755 123.604 122.820 0.050 0.000 1.908 138 A HA -0.202 6.001 4.320 3.139 0.000 0.218 138 A C 2.027 179.639 177.584 0.047 0.000 1.181 138 A CA 1.464 53.522 52.037 0.035 0.000 0.627 138 A CB -0.995 18.021 19.000 0.027 0.000 0.818 138 A HN 0.547 nan 8.150 nan 0.000 0.445 139 F N 0.579 120.520 119.950 -0.014 0.000 2.161 139 F HA -0.132 6.281 4.527 3.142 0.000 0.300 139 F C 1.643 177.438 175.800 -0.008 0.000 1.089 139 F CA 1.716 59.712 58.000 -0.007 0.000 1.282 139 F CB -0.145 38.857 39.000 0.003 0.000 1.010 139 F HN 0.127 nan 8.300 nan 0.000 0.485 140 L N 0.374 121.474 121.223 -0.205 0.000 2.551 140 L HA 0.120 6.343 4.340 3.139 0.000 0.228 140 L C 1.736 178.484 176.870 -0.203 0.000 1.153 140 L CA 0.663 55.344 54.840 -0.266 0.000 0.851 140 L CB -1.196 40.798 42.059 -0.108 0.000 0.959 140 L HN 0.465 nan 8.230 nan 0.000 0.451 141 G N 0.910 109.617 108.800 -0.155 0.000 2.198 141 G HA2 -0.330 5.513 3.960 3.139 0.000 0.260 141 G HA3 -0.330 5.513 3.960 3.139 0.000 0.260 141 G C 0.741 175.618 174.900 -0.039 0.000 1.025 141 G CA 0.252 45.295 45.100 -0.095 0.000 0.769 141 G HN 0.463 nan 8.290 nan 0.000 0.507 142 R N -0.444 120.051 120.500 -0.008 0.000 2.546 142 R HA 0.165 6.388 4.340 3.139 0.000 0.320 142 R C 1.039 177.374 176.300 0.058 0.000 1.021 142 R CA -0.311 55.811 56.100 0.037 0.000 1.088 142 R CB 0.445 30.791 30.300 0.076 0.000 1.278 142 R HN 0.319 nan 8.270 nan 0.000 0.557 143 K N 1.339 121.761 120.400 0.036 0.000 2.395 143 K HA 0.056 6.259 4.320 3.139 0.000 0.283 143 K C 0.154 176.773 176.600 0.031 0.000 1.068 143 K CA 0.027 56.335 56.287 0.036 0.000 1.039 143 K CB 0.551 33.059 32.500 0.013 0.000 0.924 143 K HN 0.171 nan 8.250 nan 0.000 0.468 144 G N 2.007 110.833 108.800 0.043 0.000 2.857 144 G HA2 0.159 6.002 3.960 3.139 0.000 0.217 144 G HA3 0.159 6.002 3.960 3.139 0.000 0.217 144 G C 0.766 175.680 174.900 0.024 0.000 1.357 144 G CA 0.406 45.526 45.100 0.033 0.000 1.033 144 G HN 0.647 nan 8.290 nan 0.000 0.571 145 D N -1.283 119.129 120.400 0.021 0.000 2.104 145 D HA 0.337 6.860 4.640 3.139 0.000 0.194 145 D C 1.215 177.522 176.300 0.013 0.000 0.994 145 D CA 2.568 56.576 54.000 0.014 0.000 0.830 145 D CB -0.517 40.291 40.800 0.013 0.000 0.959 145 D HN 0.890 nan 8.370 nan 0.000 0.452 146 K N -1.303 119.111 120.400 0.022 0.000 2.508 146 K HA 0.713 6.916 4.320 3.139 0.000 0.260 146 K C -0.824 175.801 176.600 0.041 0.000 0.949 146 K CA -0.456 55.844 56.287 0.020 0.000 0.834 146 K CB 1.354 33.865 32.500 0.019 0.000 1.365 146 K HN 0.691 nan 8.250 nan 0.000 0.437 147 L N 1.844 123.086 121.223 0.032 0.000 2.410 147 L HA 0.581 6.804 4.340 3.139 0.000 0.273 147 L C 0.743 177.687 176.870 0.123 0.000 1.144 147 L CA 0.081 54.962 54.840 0.067 0.000 0.863 147 L CB 0.850 42.897 42.059 -0.019 0.000 1.140 147 L HN 0.870 nan 8.230 nan 0.000 0.463 148 A N 6.435 129.365 122.820 0.183 0.000 2.539 148 A HA 0.340 6.543 4.320 3.139 0.000 0.306 148 A C -0.779 176.932 177.584 0.212 0.000 1.392 148 A CA -0.177 51.946 52.037 0.143 0.000 1.060 148 A CB -0.943 18.106 19.000 0.082 0.000 1.134 148 A HN 0.632 nan 8.150 nan 0.000 0.542 149 F N 3.275 123.213 119.950 -0.020 0.000 2.536 149 F HA 0.562 6.969 4.527 3.132 0.000 0.322 149 F C -0.948 174.812 175.800 -0.067 0.000 1.144 149 F CA -0.663 57.312 58.000 -0.041 0.000 0.924 149 F CB 1.878 40.843 39.000 -0.058 0.000 1.181 149 F HN 0.203 nan 8.300 nan 0.000 0.438 150 V N 5.002 124.540 119.914 -0.627 0.000 2.409 150 V HA 0.271 6.274 4.120 3.139 0.000 0.291 150 V C -0.603 175.225 176.094 -0.442 0.000 1.020 150 V CA -0.796 61.294 62.300 -0.350 0.000 0.848 150 V CB 1.506 33.247 31.823 -0.137 0.000 0.990 150 V HN 0.668 nan 8.190 nan 0.000 0.430 151 E N 3.560 123.631 120.200 -0.214 0.000 2.070 151 E HA 0.240 6.473 4.350 3.139 0.000 0.282 151 E C -0.088 176.437 176.600 -0.125 0.000 1.104 151 E CA -0.071 56.261 56.400 -0.113 0.000 0.876 151 E CB 0.597 30.341 29.700 0.072 0.000 1.055 151 E HN 0.677 nan 8.360 nan 0.000 0.401 152 E N 2.978 123.029 120.200 -0.248 0.000 2.390 152 E HA 0.314 6.547 4.350 3.139 0.000 0.261 152 E C -0.484 176.051 176.600 -0.108 0.000 1.076 152 E CA 0.031 56.296 56.400 -0.226 0.000 0.905 152 E CB 0.558 29.927 29.700 -0.552 0.000 0.984 152 E HN 0.432 nan 8.360 nan 0.000 0.427 153 K N 1.639 122.017 120.400 -0.037 0.000 2.228 153 K HA 0.555 6.758 4.320 3.139 0.000 0.284 153 K C -0.266 176.362 176.600 0.045 0.000 1.088 153 K CA 0.293 56.578 56.287 -0.003 0.000 0.941 153 K CB 0.346 32.846 32.500 0.001 0.000 1.158 153 K HN 0.540 nan 8.250 nan 0.000 0.438 154 A N 3.755 126.608 122.820 0.056 0.000 2.330 154 A HA 0.838 7.042 4.320 3.139 0.000 0.329 154 A C -2.568 175.072 177.584 0.093 0.000 1.135 154 A CA -1.994 50.136 52.037 0.156 0.000 0.817 154 A CB 0.693 19.805 19.000 0.185 0.000 1.269 154 A HN 0.561 nan 8.150 nan 0.000 0.469 155 P HA 0.202 nan 4.420 nan 0.000 0.261 155 P C -0.522 176.732 177.300 -0.076 0.000 1.173 155 P CA 0.687 63.858 63.100 0.118 0.000 0.760 155 P CB 0.456 32.349 31.700 0.322 0.000 0.783 156 A N 3.485 126.240 122.820 -0.109 0.000 2.292 156 A HA 0.400 6.603 4.320 3.139 0.000 0.319 156 A C 0.190 177.588 177.584 -0.311 0.000 1.206 156 A CA -0.602 51.314 52.037 -0.201 0.000 0.835 156 A CB 0.408 19.358 19.000 -0.083 0.000 1.164 156 A HN 0.607 nan 8.150 nan 0.000 0.505 157 Q N 1.773 121.301 119.800 -0.454 0.000 2.299 157 Q HA 0.266 6.490 4.340 3.139 0.000 0.246 157 Q C 0.187 176.125 176.000 -0.103 0.000 0.935 157 Q CA -0.276 55.303 55.803 -0.373 0.000 0.887 157 Q CB 1.011 29.537 28.738 -0.353 0.000 1.223 157 Q HN 0.842 nan 8.270 nan 0.000 0.439 158 Q N 2.160 121.943 119.800 -0.029 0.000 2.392 158 Q HA 0.018 6.241 4.340 3.139 0.000 0.219 158 Q C -0.790 175.145 176.000 -0.109 0.000 0.895 158 Q CA 0.695 56.478 55.803 -0.033 0.000 0.929 158 Q CB 0.552 29.298 28.738 0.013 0.000 1.077 158 Q HN 0.825 nan 8.270 nan 0.000 0.532 159 N N -1.530 117.029 118.700 -0.236 0.000 2.262 159 N HA 0.164 6.787 4.740 3.139 0.000 0.295 159 N C 0.206 175.403 175.510 -0.521 0.000 1.161 159 N CA -0.096 52.692 53.050 -0.435 0.000 0.767 159 N CB 1.325 39.312 38.487 -0.833 0.000 1.499 159 N HN -0.004 nan 8.380 nan 0.000 0.476 160 S N 0.073 115.504 115.700 -0.449 0.000 2.387 160 S HA -0.307 6.046 4.470 3.139 0.000 0.230 160 S C 1.350 175.260 174.600 -1.150 0.000 1.035 160 S CA 1.432 59.354 58.200 -0.463 0.000 1.014 160 S CB -1.105 62.067 63.200 -0.047 0.000 0.836 160 S HN 0.762 nan 8.310 nan 0.000 0.466 161 Y N 0.319 120.015 120.300 -1.008 0.000 2.511 161 Y HA 0.458 6.889 4.550 3.135 0.000 0.279 161 Y C 1.110 176.703 175.900 -0.510 0.000 1.157 161 Y CA -0.197 57.119 58.100 -1.306 0.000 1.300 161 Y CB -0.523 37.394 38.460 -0.906 0.000 1.052 161 Y HN 0.091 nan 8.280 nan 0.000 0.529 162 D N 0.560 120.768 120.400 -0.320 0.000 2.340 162 D HA -0.032 6.492 4.640 3.139 0.000 0.220 162 D C 1.997 178.426 176.300 0.216 0.000 1.039 162 D CA 0.815 54.833 54.000 0.030 0.000 0.866 162 D CB -0.229 40.635 40.800 0.108 0.000 0.913 162 D HN 0.622 nan 8.370 nan 0.000 0.523 163 C N -0.459 118.919 119.300 0.131 0.000 2.401 163 C HA -0.056 6.287 4.460 3.139 0.000 0.276 163 C C 2.705 177.847 174.990 0.253 0.000 1.233 163 C CA 0.927 60.077 59.018 0.219 0.000 1.753 163 C CB -1.329 26.476 27.740 0.109 0.000 2.029 163 C HN 0.281 nan 8.230 nan 0.000 0.478 164 G N 0.117 109.040 108.800 0.205 0.000 2.443 164 G HA2 -0.063 5.780 3.960 3.139 0.000 0.219 164 G HA3 -0.063 5.780 3.960 3.139 0.000 0.219 164 G C 1.555 176.409 174.900 -0.078 0.000 1.131 164 G CA 1.024 46.108 45.100 -0.027 0.000 0.775 164 G HN 0.439 nan 8.290 nan 0.000 0.547 165 M N -0.445 119.151 119.600 -0.008 0.000 2.200 165 M HA 0.150 6.513 4.480 3.139 0.000 0.265 165 M C 2.222 178.488 176.300 -0.056 0.000 1.066 165 M CA 0.488 55.739 55.300 -0.083 0.000 1.127 165 M CB -1.041 31.500 32.600 -0.098 0.000 1.379 165 M HN 0.341 nan 8.290 nan 0.000 0.420 166 Y N -0.213 120.121 120.300 0.057 0.000 2.165 166 Y HA -0.202 6.222 4.550 3.123 0.000 0.286 166 Y C 2.513 178.485 175.900 0.120 0.000 1.155 166 Y CA 1.316 59.475 58.100 0.099 0.000 1.164 166 Y CB -0.971 37.550 38.460 0.102 0.000 0.978 166 Y HN -0.059 nan 8.280 nan 0.000 0.513 167 V N 0.166 120.235 119.914 0.258 0.000 2.287 167 V HA -0.333 5.670 4.120 3.139 0.000 0.248 167 V C 2.177 178.424 176.094 0.255 0.000 1.053 167 V CA 2.058 64.507 62.300 0.247 0.000 1.027 167 V CB -0.654 31.269 31.823 0.166 0.000 0.646 167 V HN 0.387 nan 8.190 nan 0.000 0.447 168 I N -0.797 119.858 120.570 0.141 0.000 2.252 168 I HA -0.247 5.806 4.170 3.139 0.000 0.245 168 I C 2.433 178.744 176.117 0.325 0.000 1.102 168 I CA 1.466 62.896 61.300 0.217 0.000 1.385 168 I CB -0.362 37.538 38.000 -0.167 0.000 1.064 168 I HN 0.365 nan 8.210 nan 0.000 0.414 169 C N 0.299 119.725 119.300 0.211 0.000 2.467 169 C HA -0.026 6.317 4.460 3.139 0.000 0.279 169 C C 2.546 177.633 174.990 0.161 0.000 1.347 169 C CA 0.286 59.448 59.018 0.241 0.000 1.748 169 C CB -1.290 26.584 27.740 0.223 0.000 1.977 169 C HN 0.520 nan 8.230 nan 0.000 0.501 170 N N 0.956 119.734 118.700 0.129 0.000 2.188 170 N HA -0.091 6.532 4.740 3.139 0.000 0.184 170 N C 1.766 177.267 175.510 -0.016 0.000 1.018 170 N CA 1.508 54.570 53.050 0.021 0.000 0.858 170 N CB -0.532 37.956 38.487 0.002 0.000 0.989 170 N HN 0.466 nan 8.380 nan 0.000 0.426 171 T N 1.112 115.688 114.554 0.036 0.000 2.674 171 T HA -0.143 6.090 4.350 3.139 0.000 0.265 171 T C 1.769 176.166 174.700 -0.505 0.000 1.039 171 T CA 1.092 63.027 62.100 -0.275 0.000 1.150 171 T CB -0.170 68.591 68.868 -0.179 0.000 0.864 171 T HN 0.357 nan 8.240 nan 0.000 0.427 172 E N 0.701 120.682 120.200 -0.365 0.000 2.058 172 E HA -0.163 6.070 4.350 3.139 0.000 0.194 172 E C 2.408 178.941 176.600 -0.111 0.000 0.997 172 E CA 1.138 57.354 56.400 -0.306 0.000 0.801 172 E CB -0.199 29.593 29.700 0.153 0.000 0.746 172 E HN 0.462 nan 8.360 nan 0.000 0.450 173 A N 0.842 123.635 122.820 -0.045 0.000 1.930 173 A HA -0.128 6.075 4.320 3.139 0.000 0.217 173 A C 2.195 179.678 177.584 -0.167 0.000 1.175 173 A CA 0.936 52.936 52.037 -0.061 0.000 0.627 173 A CB -0.562 18.400 19.000 -0.064 0.000 0.815 173 A HN 0.288 nan 8.150 nan 0.000 0.443 174 L N -0.897 120.211 121.223 -0.192 0.000 2.083 174 L HA -0.237 5.986 4.340 3.139 0.000 0.209 174 L C 2.683 179.420 176.870 -0.223 0.000 1.083 174 L CA 1.159 55.840 54.840 -0.265 0.000 0.752 174 L CB -0.575 41.497 42.059 0.022 0.000 0.899 174 L HN 0.494 nan 8.230 nan 0.000 0.433 175 C N -0.623 118.580 119.300 -0.161 0.000 2.429 175 C HA -0.139 6.204 4.460 3.139 0.000 0.277 175 C C 2.868 177.747 174.990 -0.184 0.000 1.262 175 C CA 0.392 59.242 59.018 -0.279 0.000 1.733 175 C CB -0.752 26.321 27.740 -1.111 0.000 2.010 175 C HN 0.539 nan 8.230 nan 0.000 0.483 176 Q N 1.099 120.851 119.800 -0.079 0.000 2.061 176 Q HA -0.178 6.045 4.340 3.139 0.000 0.204 176 Q C 1.810 177.774 176.000 -0.060 0.000 0.984 176 Q CA 1.468 57.307 55.803 0.060 0.000 0.846 176 Q CB -0.670 28.107 28.738 0.066 0.000 0.902 176 Q HN 0.681 nan 8.270 nan 0.000 0.421 177 N N 0.334 118.904 118.700 -0.216 0.000 2.120 177 N HA -0.096 6.527 4.740 3.139 0.000 0.188 177 N C 1.644 176.929 175.510 -0.376 0.000 1.024 177 N CA 0.999 53.855 53.050 -0.323 0.000 0.852 177 N CB -0.458 37.751 38.487 -0.465 0.000 1.003 177 N HN 0.151 nan 8.380 nan 0.000 0.424 178 F N -0.357 119.324 119.950 -0.448 0.000 2.113 178 F HA -0.028 6.371 4.527 3.120 0.000 0.297 178 F C 1.511 176.914 175.800 -0.663 0.000 1.103 178 F CA 0.996 58.531 58.000 -0.774 0.000 1.248 178 F CB -0.395 37.698 39.000 -1.511 0.000 0.999 178 F HN -0.019 nan 8.300 nan 0.000 0.475 179 F N -1.789 118.237 119.950 0.128 0.000 2.727 179 F HA 0.262 6.664 4.527 3.124 0.000 0.302 179 F C 1.481 177.336 175.800 0.092 0.000 1.107 179 F CA -0.018 58.040 58.000 0.097 0.000 1.277 179 F CB -0.073 38.994 39.000 0.112 0.000 1.079 179 F HN -0.307 nan 8.300 nan 0.000 0.594 180 R N 0.301 120.923 120.500 0.204 0.000 2.577 180 R HA 0.206 6.430 4.340 3.139 0.000 0.344 180 R C 0.108 176.453 176.300 0.075 0.000 1.037 180 R CA -0.083 56.114 56.100 0.161 0.000 1.102 180 R CB -0.391 30.027 30.300 0.196 0.000 1.313 180 R HN 0.323 nan 8.270 nan 0.000 0.561 181 Q N 0.826 120.649 119.800 0.038 0.000 2.475 181 Q HA -0.183 6.040 4.340 3.139 0.000 0.280 181 Q C -0.473 175.516 176.000 -0.017 0.000 1.234 181 Q CA 0.930 56.733 55.803 0.000 0.000 0.873 181 Q CB -0.644 28.102 28.738 0.014 0.000 1.256 181 Q HN 0.330 nan 8.270 nan 0.000 0.475 182 Q N -0.147 119.633 119.800 -0.032 0.000 2.221 182 Q HA 0.404 6.627 4.340 3.139 0.000 0.242 182 Q C 0.875 176.820 176.000 -0.092 0.000 0.940 182 Q CA 0.263 56.038 55.803 -0.048 0.000 0.896 182 Q CB 1.303 30.020 28.738 -0.034 0.000 1.226 182 Q HN 0.299 nan 8.270 nan 0.000 0.463 183 T N -2.086 112.415 114.554 -0.088 0.000 3.741 183 T HA 0.268 6.501 4.350 3.139 0.000 0.242 183 T C -0.228 174.410 174.700 -0.103 0.000 1.042 183 T CA -0.694 61.342 62.100 -0.107 0.000 1.278 183 T CB 0.307 69.124 68.868 -0.085 0.000 0.994 183 T HN 0.160 nan 8.240 nan 0.000 0.594 184 E N 2.470 122.600 120.200 -0.117 0.000 2.229 184 E HA 0.319 6.552 4.350 3.139 0.000 0.283 184 E C 0.219 176.736 176.600 -0.138 0.000 1.030 184 E CA -0.106 56.224 56.400 -0.118 0.000 0.836 184 E CB 1.679 31.307 29.700 -0.119 0.000 1.068 184 E HN 0.641 nan 8.360 nan 0.000 0.401 185 S N 3.820 119.449 115.700 -0.119 0.000 2.528 185 S HA 0.138 6.491 4.470 3.139 0.000 0.277 185 S C 1.504 176.032 174.600 -0.119 0.000 1.297 185 S CA -0.609 57.523 58.200 -0.113 0.000 1.052 185 S CB 0.469 63.619 63.200 -0.083 0.000 0.917 185 S HN 0.531 nan 8.310 nan 0.000 0.492 186 L N 3.644 124.799 121.223 -0.114 0.000 2.012 186 L HA -0.147 6.076 4.340 3.139 0.000 0.210 186 L C 2.470 179.305 176.870 -0.057 0.000 1.073 186 L CA 1.391 56.171 54.840 -0.099 0.000 0.748 186 L CB -0.746 41.262 42.059 -0.086 0.000 0.891 186 L HN 0.708 nan 8.230 nan 0.000 0.431 187 L N -0.642 120.565 121.223 -0.026 0.000 2.046 187 L HA -0.248 5.976 4.340 3.139 0.000 0.208 187 L C 2.811 179.664 176.870 -0.028 0.000 1.077 187 L CA 1.369 56.207 54.840 -0.004 0.000 0.747 187 L CB -0.403 41.658 42.059 0.004 0.000 0.896 187 L HN 0.381 nan 8.230 nan 0.000 0.432 188 Q N -0.722 119.044 119.800 -0.057 0.000 2.079 188 Q HA -0.231 5.992 4.340 3.139 0.000 0.200 188 Q C 2.183 178.112 176.000 -0.119 0.000 0.974 188 Q CA 1.352 57.113 55.803 -0.071 0.000 0.840 188 Q CB -0.079 28.614 28.738 -0.075 0.000 0.898 188 Q HN 0.365 nan 8.270 nan 0.000 0.430 189 L N -0.177 120.929 121.223 -0.195 0.000 2.127 189 L HA 0.013 6.237 4.340 3.139 0.000 0.203 189 L C 0.393 176.950 176.870 -0.522 0.000 1.080 189 L CA 0.898 55.499 54.840 -0.400 0.000 0.768 189 L CB 0.213 41.984 42.059 -0.479 0.000 0.924 189 L HN 0.073 nan 8.230 nan 0.000 0.444 190 L N 1.277 122.336 121.223 -0.272 0.000 2.399 190 L HA 0.210 6.433 4.340 3.139 0.000 0.257 190 L C 0.374 177.305 176.870 0.101 0.000 1.236 190 L CA 0.145 54.936 54.840 -0.083 0.000 1.144 190 L CB -0.629 41.473 42.059 0.072 0.000 1.379 190 L HN 0.241 nan 8.230 nan 0.000 0.414 191 T N -1.311 113.295 114.554 0.087 0.000 2.902 191 T HA 0.414 6.648 4.350 3.139 0.000 0.280 191 T C -1.685 173.114 174.700 0.166 0.000 0.992 191 T CA -1.947 60.235 62.100 0.136 0.000 1.015 191 T CB 1.316 70.241 68.868 0.094 0.000 1.044 191 T HN 0.088 nan 8.240 nan 0.000 0.520 192 P HA -0.180 nan 4.420 nan 0.000 0.216 192 P C 1.742 179.094 177.300 0.088 0.000 1.157 192 P CA 1.969 65.148 63.100 0.132 0.000 0.880 192 P CB -0.360 31.405 31.700 0.107 0.000 0.791 193 A N -1.588 121.287 122.820 0.092 0.000 1.883 193 A HA -0.264 5.939 4.320 3.139 0.000 0.217 193 A C 2.337 179.973 177.584 0.087 0.000 1.186 193 A CA 1.875 53.959 52.037 0.079 0.000 0.624 193 A CB -1.963 17.083 19.000 0.076 0.000 0.822 193 A HN 0.206 nan 8.150 nan 0.000 0.444 194 Y N 0.309 120.604 120.300 -0.010 0.000 2.145 194 Y HA -0.199 6.229 4.550 3.130 0.000 0.286 194 Y C 2.100 177.972 175.900 -0.046 0.000 1.145 194 Y CA 1.611 59.698 58.100 -0.022 0.000 1.148 194 Y CB -0.105 38.341 38.460 -0.023 0.000 0.981 194 Y HN 0.235 nan 8.280 nan 0.000 0.507 195 I N -0.059 120.518 120.570 0.011 0.000 2.127 195 I HA -0.324 5.729 4.170 3.139 0.000 0.241 195 I C 2.286 178.342 176.117 -0.101 0.000 1.075 195 I CA 2.061 63.274 61.300 -0.145 0.000 1.334 195 I CB -1.697 36.116 38.000 -0.312 0.000 1.040 195 I HN 0.252 nan 8.210 nan 0.000 0.405 196 T N 0.752 115.285 114.554 -0.036 0.000 2.665 196 T HA -0.278 5.955 4.350 3.139 0.000 0.268 196 T C 1.957 176.636 174.700 -0.036 0.000 1.035 196 T CA 2.077 64.174 62.100 -0.004 0.000 1.151 196 T CB -0.243 68.642 68.868 0.028 0.000 0.862 196 T HN 0.284 nan 8.240 nan 0.000 0.438 197 K N 0.942 121.298 120.400 -0.074 0.000 2.032 197 K HA -0.148 6.055 4.320 3.139 0.000 0.209 197 K C 2.295 178.814 176.600 -0.135 0.000 1.048 197 K CA 1.289 57.511 56.287 -0.107 0.000 0.927 197 K CB 0.002 32.419 32.500 -0.139 0.000 0.712 197 K HN 0.047 nan 8.250 nan 0.000 0.441 198 K N 0.577 120.854 120.400 -0.205 0.000 2.147 198 K HA -0.123 6.080 4.320 3.139 0.000 0.205 198 K C 2.225 178.891 176.600 0.109 0.000 1.049 198 K CA 1.179 57.400 56.287 -0.109 0.000 0.936 198 K CB -0.193 32.215 32.500 -0.154 0.000 0.722 198 K HN 0.244 nan 8.250 nan 0.000 0.446 199 R N -0.223 120.313 120.500 0.059 0.000 2.113 199 R HA -0.161 6.062 4.340 3.139 0.000 0.244 199 R C 2.413 178.761 176.300 0.080 0.000 1.142 199 R CA 1.737 57.887 56.100 0.082 0.000 0.953 199 R CB -0.588 29.731 30.300 0.032 0.000 0.860 199 R HN 0.332 nan 8.270 nan 0.000 0.438 200 G N 0.169 108.980 108.800 0.018 0.000 2.421 200 G HA2 -0.225 5.618 3.960 3.139 0.000 0.217 200 G HA3 -0.225 5.618 3.960 3.139 0.000 0.217 200 G C 1.059 175.940 174.900 -0.033 0.000 1.143 200 G CA 0.409 45.504 45.100 -0.009 0.000 0.784 200 G HN 0.353 nan 8.290 nan 0.000 0.541 201 E N -0.460 119.701 120.200 -0.066 0.000 2.106 201 E HA -0.111 6.122 4.350 3.139 0.000 0.192 201 E C 2.156 178.618 176.600 -0.231 0.000 0.984 201 E CA 0.634 56.931 56.400 -0.172 0.000 0.806 201 E CB -0.150 29.402 29.700 -0.246 0.000 0.750 201 E HN 0.675 nan 8.360 nan 0.000 0.458 202 W N 1.491 122.722 121.300 -0.116 0.000 2.381 202 W HA -0.090 6.473 4.660 3.171 0.000 0.301 202 W C 2.430 178.887 176.519 -0.104 0.000 1.205 202 W CA 0.773 58.048 57.345 -0.116 0.000 1.285 202 W CB -0.001 29.402 29.460 -0.095 0.000 1.133 202 W HN -0.044 nan 8.180 nan 0.000 0.521 203 K N 0.320 120.793 120.400 0.121 0.000 2.032 203 K HA -0.221 5.982 4.320 3.139 0.000 0.209 203 K C 1.457 178.038 176.600 -0.031 0.000 1.048 203 K CA 2.006 58.309 56.287 0.026 0.000 0.927 203 K CB -0.307 32.198 32.500 0.009 0.000 0.712 203 K HN 0.030 nan 8.250 nan 0.000 0.441 204 D N 0.711 121.076 120.400 -0.059 0.000 2.117 204 D HA -0.166 6.357 4.640 3.139 0.000 0.198 204 D C 1.840 178.070 176.300 -0.116 0.000 0.982 204 D CA 0.644 54.592 54.000 -0.087 0.000 0.828 204 D CB -0.269 40.471 40.800 -0.100 0.000 0.967 204 D HN 0.099 nan 8.370 nan 0.000 0.464 205 L N 0.974 122.094 121.223 -0.172 0.000 1.989 205 L HA -0.149 6.074 4.340 3.139 0.000 0.211 205 L C 2.146 178.931 176.870 -0.141 0.000 1.071 205 L CA 1.486 56.188 54.840 -0.230 0.000 0.749 205 L CB -0.555 41.231 42.059 -0.455 0.000 0.890 205 L HN -0.008 nan 8.230 nan 0.000 0.431 206 I N -0.581 119.933 120.570 -0.094 0.000 2.226 206 I HA -0.292 5.761 4.170 3.139 0.000 0.245 206 I C 2.587 178.633 176.117 -0.118 0.000 1.100 206 I CA 1.122 62.336 61.300 -0.143 0.000 1.374 206 I CB -0.665 37.215 38.000 -0.200 0.000 1.057 206 I HN 0.383 nan 8.210 nan 0.000 0.413 207 A N 0.416 123.182 122.820 -0.089 0.000 1.883 207 A HA -0.224 5.979 4.320 3.139 0.000 0.217 207 A C 2.395 179.944 177.584 -0.058 0.000 1.186 207 A CA 2.557 54.552 52.037 -0.070 0.000 0.624 207 A CB -1.143 17.821 19.000 -0.059 0.000 0.822 207 A HN 0.382 nan 8.150 nan 0.000 0.444 208 T N 0.408 114.924 114.554 -0.062 0.000 2.746 208 T HA -0.075 6.158 4.350 3.139 0.000 0.267 208 T C 1.748 176.433 174.700 -0.025 0.000 1.039 208 T CA 1.500 63.572 62.100 -0.046 0.000 1.142 208 T CB -0.350 68.483 68.868 -0.059 0.000 0.866 208 T HN 0.371 nan 8.240 nan 0.000 0.444 209 L N 0.395 121.602 121.223 -0.027 0.000 2.217 209 L HA 0.051 6.274 4.340 3.139 0.000 0.211 209 L C 2.896 179.773 176.870 0.011 0.000 1.107 209 L CA 0.755 55.607 54.840 0.020 0.000 0.783 209 L CB -0.526 41.559 42.059 0.044 0.000 0.919 209 L HN 0.239 nan 8.230 nan 0.000 0.442 210 A N 1.324 124.127 122.820 -0.030 0.000 1.874 210 A HA -0.171 6.032 4.320 3.139 0.000 0.214 210 A C 2.328 179.899 177.584 -0.020 0.000 1.189 210 A CA 1.444 53.460 52.037 -0.035 0.000 0.615 210 A CB -0.299 18.664 19.000 -0.062 0.000 0.830 210 A HN 0.451 nan 8.150 nan 0.000 0.443 211 K N -1.090 119.297 120.400 -0.022 0.000 2.097 211 K HA 0.175 6.379 4.320 3.139 0.000 0.206 211 K C 0.790 177.386 176.600 -0.006 0.000 1.049 211 K CA 1.667 57.945 56.287 -0.016 0.000 0.933 211 K CB -0.520 31.969 32.500 -0.019 0.000 0.717 211 K HN 0.520 nan 8.250 nan 0.000 0.442 212 K N 0.000 120.401 120.400 0.002 0.000 2.780 212 K HA 0.000 6.203 4.320 3.139 0.000 0.191 212 K CA 0.000 nan 56.287 nan 0.000 0.838 212 K CB 0.000 nan 32.500 nan 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543