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 3bbh_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYNIILAKSA LELIPEEIKN KIRKSRVYKY DILDSNYHYK AMEKLKDKEM DATA SEQUENCE RGRPDIIHIS LLNILDSPIN HEKKLNIYIH TYDDKVLKIN PETRLPRNYF DATA SEQUENCE RFLGVMEKVL KGERNHLIKM EEKTLEDLLN EINAKKIAIM TKTGKLTHPK DATA SEQUENCE LLKEYDTFII GGFPYGKLKI NKEKVFGDIK EISIYNKGLM AWTVCGIICY DATA SEQUENCE SLSF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.577 174.700 -0.205 0.000 1.109 2 T CA 0.000 62.004 62.100 -0.161 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 3 Y N 3.093 123.465 120.300 0.120 0.000 2.419 3 Y HA 0.618 5.167 4.550 -0.001 0.000 0.328 3 Y C 1.077 177.088 175.900 0.185 0.000 1.162 3 Y CA -0.990 57.217 58.100 0.178 0.000 1.174 3 Y CB 1.102 39.755 38.460 0.323 0.000 1.228 3 Y HN 0.477 nan 8.280 nan 0.000 0.473 4 N N 2.769 121.679 118.700 0.351 0.000 2.421 4 N HA 0.382 5.122 4.740 -0.001 0.000 0.285 4 N C -1.359 174.383 175.510 0.387 0.000 1.027 4 N CA -0.402 52.848 53.050 0.334 0.000 0.918 4 N CB 2.355 40.989 38.487 0.245 0.000 1.152 4 N HN 0.645 nan 8.380 nan 0.000 0.485 5 I N 2.556 123.335 120.570 0.349 0.000 2.433 5 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 5 I C -1.164 175.116 176.117 0.272 0.000 1.001 5 I CA -0.806 60.674 61.300 0.300 0.000 1.119 5 I CB 1.117 39.223 38.000 0.176 0.000 1.289 5 I HN 0.390 nan 8.210 nan 0.000 0.438 6 I N 7.929 128.635 120.570 0.226 0.000 2.447 6 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 6 I C -0.923 175.288 176.117 0.157 0.000 1.023 6 I CA -0.581 60.847 61.300 0.214 0.000 1.083 6 I CB 1.914 40.009 38.000 0.159 0.000 1.245 6 I HN 0.421 nan 8.210 nan 0.000 0.434 7 L N 6.292 127.613 121.223 0.163 0.000 2.261 7 L HA 0.629 4.968 4.340 -0.001 0.000 0.289 7 L C 0.328 177.316 176.870 0.196 0.000 1.059 7 L CA -0.013 54.907 54.840 0.132 0.000 0.816 7 L CB 1.004 43.134 42.059 0.118 0.000 1.191 7 L HN 0.700 nan 8.230 nan 0.000 0.431 8 A N 3.487 126.432 122.820 0.207 0.000 2.356 8 A HA 0.629 4.948 4.320 -0.001 0.000 0.323 8 A C 0.140 177.989 177.584 0.442 0.000 1.119 8 A CA -0.619 51.637 52.037 0.364 0.000 0.790 8 A CB 0.945 20.102 19.000 0.261 0.000 1.273 8 A HN 0.635 nan 8.150 nan 0.000 0.452 9 K N 0.284 121.013 120.400 0.548 0.000 3.071 9 K HA -0.116 4.203 4.320 -0.001 0.000 0.262 9 K C -0.037 176.799 176.600 0.393 0.000 0.977 9 K CA 1.022 57.526 56.287 0.361 0.000 0.721 9 K CB -2.304 30.431 32.500 0.391 0.000 1.293 9 K HN 0.672 nan 8.250 nan 0.000 0.475 10 S N 0.366 116.216 115.700 0.250 0.000 2.549 10 S HA 0.260 4.730 4.470 -0.001 0.000 0.283 10 S C 1.049 175.793 174.600 0.241 0.000 1.320 10 S CA 0.143 58.491 58.200 0.246 0.000 1.058 10 S CB 1.290 64.598 63.200 0.180 0.000 0.882 10 S HN 0.398 nan 8.310 nan 0.000 0.498 11 A N 3.213 126.183 122.820 0.250 0.000 3.004 11 A HA 0.329 4.649 4.320 -0.001 0.000 0.252 11 A C -0.105 177.592 177.584 0.189 0.000 1.802 11 A CA -0.041 52.117 52.037 0.202 0.000 1.424 11 A CB -0.919 18.197 19.000 0.194 0.000 1.005 11 A HN 0.587 nan 8.150 nan 0.000 0.631 12 L N 0.076 121.404 121.223 0.176 0.000 2.427 12 L HA 0.566 4.906 4.340 -0.001 0.000 0.264 12 L C -0.852 176.089 176.870 0.119 0.000 0.989 12 L CA 0.110 55.048 54.840 0.163 0.000 0.865 12 L CB 1.153 43.317 42.059 0.175 0.000 1.209 12 L HN 0.463 nan 8.230 nan 0.000 0.430 13 E N 4.249 124.516 120.200 0.111 0.000 2.366 13 E HA 0.440 4.790 4.350 -0.001 0.000 0.278 13 E C -1.189 175.459 176.600 0.081 0.000 0.923 13 E CA -0.993 55.461 56.400 0.089 0.000 0.761 13 E CB 2.214 31.970 29.700 0.094 0.000 1.231 13 E HN 0.423 nan 8.360 nan 0.000 0.443 14 L N 2.054 123.312 121.223 0.059 0.000 2.483 14 L HA 0.151 4.491 4.340 -0.001 0.000 0.275 14 L C 0.456 177.355 176.870 0.050 0.000 1.220 14 L CA -0.136 54.735 54.840 0.051 0.000 0.833 14 L CB -0.067 42.011 42.059 0.031 0.000 1.102 14 L HN 0.459 nan 8.230 nan 0.000 0.490 15 I N 3.297 123.891 120.570 0.039 0.000 2.828 15 I HA -0.058 4.112 4.170 -0.001 0.000 0.292 15 I C -1.823 174.294 176.117 0.000 0.000 1.206 15 I CA -1.120 60.182 61.300 0.004 0.000 1.420 15 I CB -0.256 37.715 38.000 -0.048 0.000 1.368 15 I HN 0.341 nan 8.210 nan 0.000 0.556 16 P HA -0.063 nan 4.420 nan 0.000 0.264 16 P C 0.577 177.875 177.300 -0.003 0.000 1.183 16 P CA 0.071 63.176 63.100 0.008 0.000 0.763 16 P CB 0.657 32.358 31.700 0.002 0.000 0.807 17 E N 3.181 123.385 120.200 0.006 0.000 2.114 17 E HA -0.291 4.059 4.350 -0.001 0.000 0.199 17 E C 1.175 177.772 176.600 -0.006 0.000 1.008 17 E CA 2.049 58.449 56.400 0.001 0.000 0.810 17 E CB -0.393 29.312 29.700 0.008 0.000 0.739 17 E HN 0.456 nan 8.360 nan 0.000 0.456 18 E N 0.057 120.255 120.200 -0.003 0.000 2.160 18 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 18 E C 1.891 178.480 176.600 -0.018 0.000 0.991 18 E CA 1.611 58.007 56.400 -0.008 0.000 0.810 18 E CB -0.400 29.298 29.700 -0.004 0.000 0.742 18 E HN 0.723 nan 8.360 nan 0.000 0.466 19 I N -3.023 117.532 120.570 -0.026 0.000 3.974 19 I HA 0.274 4.443 4.170 -0.001 0.000 0.334 19 I C 1.143 177.230 176.117 -0.050 0.000 1.437 19 I CA -0.255 61.022 61.300 -0.038 0.000 1.113 19 I CB 0.380 38.352 38.000 -0.047 0.000 1.063 19 I HN -0.142 nan 8.210 nan 0.000 0.400 20 K N 2.601 122.977 120.400 -0.041 0.000 2.103 20 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 20 K C 1.695 178.270 176.600 -0.042 0.000 1.048 20 K CA 2.010 58.269 56.287 -0.046 0.000 0.930 20 K CB -0.257 32.225 32.500 -0.030 0.000 0.716 20 K HN 0.606 nan 8.250 nan 0.000 0.444 21 N N 1.108 119.789 118.700 -0.030 0.000 2.609 21 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 21 N C 0.420 175.916 175.510 -0.023 0.000 1.157 21 N CA 0.995 54.031 53.050 -0.023 0.000 0.918 21 N CB 0.084 38.561 38.487 -0.017 0.000 0.978 21 N HN 0.173 nan 8.380 nan 0.000 0.448 22 K N 0.036 120.417 120.400 -0.033 0.000 2.414 22 K HA 0.357 4.677 4.320 -0.001 0.000 0.204 22 K C -0.235 176.346 176.600 -0.033 0.000 1.026 22 K CA -0.004 56.267 56.287 -0.027 0.000 1.108 22 K CB 0.999 33.483 32.500 -0.028 0.000 0.855 22 K HN 0.177 nan 8.250 nan 0.000 0.517 23 I N 1.524 122.062 120.570 -0.053 0.000 2.534 23 I HA 0.271 4.441 4.170 -0.001 0.000 0.286 23 I C -0.745 175.348 176.117 -0.041 0.000 1.094 23 I CA -0.694 60.559 61.300 -0.078 0.000 1.055 23 I CB 1.862 39.724 38.000 -0.230 0.000 1.225 23 I HN -0.097 nan 8.210 nan 0.000 0.435 24 R N 5.028 125.531 120.500 0.006 0.000 2.460 24 R HA 0.461 4.800 4.340 -0.001 0.000 0.303 24 R C -0.438 175.890 176.300 0.047 0.000 0.968 24 R CA -1.018 55.092 56.100 0.017 0.000 0.889 24 R CB 2.161 32.474 30.300 0.022 0.000 1.123 24 R HN 0.457 nan 8.270 nan 0.000 0.455 25 K N 1.373 121.789 120.400 0.025 0.000 2.527 25 K HA -0.011 4.308 4.320 -0.001 0.000 0.278 25 K C 0.243 176.857 176.600 0.023 0.000 0.981 25 K CA 0.603 56.904 56.287 0.023 0.000 1.009 25 K CB 0.505 32.981 32.500 -0.040 0.000 0.895 25 K HN 0.679 nan 8.250 nan 0.000 0.493 26 S N 1.586 117.304 115.700 0.031 0.000 2.704 26 S HA 0.382 4.852 4.470 -0.001 0.000 0.296 26 S C 0.550 175.139 174.600 -0.019 0.000 1.138 26 S CA -1.066 57.152 58.200 0.029 0.000 0.875 26 S CB 1.771 65.023 63.200 0.086 0.000 1.151 26 S HN 0.611 nan 8.310 nan 0.000 0.500 27 R N -0.197 120.304 120.500 0.001 0.000 2.153 27 R HA 0.110 4.450 4.340 -0.001 0.000 0.218 27 R C 1.755 178.066 176.300 0.018 0.000 1.072 27 R CA 0.889 56.980 56.100 -0.016 0.000 0.990 27 R CB -0.624 29.682 30.300 0.009 0.000 0.889 27 R HN 0.500 nan 8.270 nan 0.000 0.452 28 V N -0.623 119.337 119.914 0.077 0.000 2.548 28 V HA -0.152 3.968 4.120 -0.001 0.000 0.249 28 V C 0.160 176.333 176.094 0.131 0.000 1.055 28 V CA 1.126 63.526 62.300 0.166 0.000 1.065 28 V CB -0.185 31.774 31.823 0.227 0.000 0.681 28 V HN 0.258 nan 8.190 nan 0.000 0.462 29 Y N 0.404 120.591 120.300 -0.189 0.000 2.317 29 Y HA 0.351 4.901 4.550 -0.001 0.000 0.329 29 Y C 0.830 176.521 175.900 -0.347 0.000 1.101 29 Y CA -1.090 56.749 58.100 -0.435 0.000 1.228 29 Y CB 0.975 39.022 38.460 -0.687 0.000 1.123 29 Y HN 0.144 nan 8.280 nan 0.000 0.457 30 K N 2.319 122.278 120.400 -0.736 0.000 2.374 30 K HA 0.194 4.514 4.320 -0.001 0.000 0.196 30 K C -0.997 175.197 176.600 -0.677 0.000 1.023 30 K CA 0.041 55.958 56.287 -0.616 0.000 1.103 30 K CB 0.246 32.343 32.500 -0.672 0.000 0.848 30 K HN 0.343 nan 8.250 nan 0.000 0.528 31 Y N 1.731 121.660 120.300 -0.619 0.000 2.304 31 Y HA 0.100 4.650 4.550 -0.001 0.000 0.327 31 Y C 0.758 176.627 175.900 -0.051 0.000 1.209 31 Y CA -0.809 57.030 58.100 -0.435 0.000 1.299 31 Y CB 0.732 38.755 38.460 -0.729 0.000 1.249 31 Y HN 0.008 nan 8.280 nan 0.000 0.519 32 D N 2.132 122.593 120.400 0.101 0.000 2.323 32 D HA 0.112 4.752 4.640 -0.001 0.000 0.239 32 D C -0.102 176.288 176.300 0.150 0.000 1.129 32 D CA 0.556 54.620 54.000 0.107 0.000 0.865 32 D CB -0.063 40.757 40.800 0.032 0.000 0.913 32 D HN 0.398 nan 8.370 nan 0.000 0.517 33 I N 1.258 121.971 120.570 0.239 0.000 2.365 33 I HA 0.064 4.234 4.170 -0.001 0.000 0.291 33 I C 0.206 176.544 176.117 0.369 0.000 1.004 33 I CA -0.984 60.455 61.300 0.232 0.000 1.311 33 I CB 1.554 39.640 38.000 0.143 0.000 1.401 33 I HN -0.209 nan 8.210 nan 0.000 0.491 34 L N 7.099 128.479 121.223 0.261 0.000 2.462 34 L HA 0.159 4.499 4.340 -0.001 0.000 0.272 34 L C -0.426 176.632 176.870 0.313 0.000 1.166 34 L CA 0.938 55.960 54.840 0.303 0.000 0.880 34 L CB 0.071 42.230 42.059 0.166 0.000 1.142 34 L HN 0.517 nan 8.230 nan 0.000 0.473 35 D N 1.922 122.499 120.400 0.296 0.000 2.736 35 D HA 0.180 4.820 4.640 -0.001 0.000 0.243 35 D C 0.590 176.905 176.300 0.025 0.000 1.304 35 D CA 0.171 54.256 54.000 0.142 0.000 0.934 35 D CB 1.775 42.670 40.800 0.158 0.000 1.382 35 D HN 0.569 nan 8.370 nan 0.000 0.571 36 S N 3.110 118.877 115.700 0.111 0.000 2.481 36 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 36 S C 1.508 176.126 174.600 0.029 0.000 0.996 36 S CA 0.571 58.856 58.200 0.142 0.000 0.942 36 S CB -0.131 63.202 63.200 0.222 0.000 0.768 36 S HN 0.469 nan 8.310 nan 0.000 0.520 37 N N 0.600 119.241 118.700 -0.098 0.000 2.364 37 N HA -0.068 4.671 4.740 -0.001 0.000 0.183 37 N C 0.740 175.911 175.510 -0.566 0.000 1.022 37 N CA 1.288 54.137 53.050 -0.335 0.000 0.883 37 N CB -0.300 37.937 38.487 -0.416 0.000 0.965 37 N HN 0.661 nan 8.380 nan 0.000 0.438 38 Y N -2.658 117.479 120.300 -0.271 0.000 2.467 38 Y HA 0.306 4.856 4.550 -0.000 0.000 0.259 38 Y C 0.675 176.442 175.900 -0.223 0.000 1.084 38 Y CA 0.098 57.978 58.100 -0.367 0.000 1.275 38 Y CB 0.405 38.383 38.460 -0.804 0.000 1.208 38 Y HN 0.231 nan 8.280 nan 0.000 0.511 39 H N -2.427 116.701 119.070 0.097 0.000 2.662 39 H HA 0.075 4.631 4.556 -0.001 0.000 0.268 39 H C 0.836 176.222 175.328 0.096 0.000 1.152 39 H CA -0.216 55.875 56.048 0.073 0.000 1.072 39 H CB 0.328 30.108 29.762 0.030 0.000 1.660 39 H HN 0.160 nan 8.280 nan 0.000 0.584 40 Y N 2.539 122.885 120.300 0.076 0.000 2.114 40 Y HA -0.302 4.247 4.550 -0.001 0.000 0.282 40 Y C 2.345 178.273 175.900 0.045 0.000 1.165 40 Y CA 1.898 60.024 58.100 0.045 0.000 1.148 40 Y CB 0.085 38.550 38.460 0.009 0.000 0.972 40 Y HN 0.062 nan 8.280 nan 0.000 0.504 41 K N -0.262 120.159 120.400 0.036 0.000 2.057 41 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 41 K C 2.176 178.732 176.600 -0.074 0.000 1.050 41 K CA 1.147 57.396 56.287 -0.064 0.000 0.935 41 K CB -0.422 32.096 32.500 0.030 0.000 0.715 41 K HN 0.346 nan 8.250 nan 0.000 0.439 42 A N 0.614 123.429 122.820 -0.008 0.000 2.125 42 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 42 A C 1.740 179.293 177.584 -0.052 0.000 1.156 42 A CA 1.203 53.226 52.037 -0.023 0.000 0.671 42 A CB -0.372 18.621 19.000 -0.012 0.000 0.794 42 A HN 0.363 nan 8.150 nan 0.000 0.459 43 M N -1.369 118.186 119.600 -0.075 0.000 2.495 43 M HA 0.078 4.558 4.480 -0.001 0.000 0.237 43 M C 1.471 177.684 176.300 -0.144 0.000 1.131 43 M CA 0.198 55.445 55.300 -0.090 0.000 1.032 43 M CB 0.069 32.635 32.600 -0.056 0.000 1.513 43 M HN 0.469 nan 8.290 nan 0.000 0.488 44 E N 1.339 121.435 120.200 -0.173 0.000 2.097 44 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 44 E C 0.881 177.414 176.600 -0.112 0.000 1.000 44 E CA 1.132 57.423 56.400 -0.182 0.000 0.804 44 E CB 0.369 29.980 29.700 -0.148 0.000 0.740 44 E HN 0.137 nan 8.360 nan 0.000 0.454 45 K N 0.241 120.593 120.400 -0.080 0.000 2.699 45 K HA 0.164 4.483 4.320 -0.001 0.000 0.210 45 K C -0.602 175.971 176.600 -0.045 0.000 1.076 45 K CA -0.309 55.945 56.287 -0.054 0.000 1.109 45 K CB 0.339 32.814 32.500 -0.041 0.000 0.862 45 K HN 0.061 nan 8.250 nan 0.000 0.470 46 L N 1.325 122.514 121.223 -0.056 0.000 2.312 46 L HA 0.253 4.593 4.340 -0.001 0.000 0.281 46 L C 0.236 177.078 176.870 -0.046 0.000 1.070 46 L CA -0.304 54.506 54.840 -0.050 0.000 0.805 46 L CB 0.884 42.905 42.059 -0.063 0.000 1.174 46 L HN 0.009 nan 8.230 nan 0.000 0.434 47 K N 4.020 124.403 120.400 -0.027 0.000 2.448 47 K HA -0.018 4.301 4.320 -0.001 0.000 0.278 47 K C -0.107 176.466 176.600 -0.044 0.000 1.009 47 K CA 0.418 56.701 56.287 -0.007 0.000 0.995 47 K CB 0.189 32.715 32.500 0.043 0.000 0.917 47 K HN 0.801 nan 8.250 nan 0.000 0.481 48 D N 1.894 122.279 120.400 -0.025 0.000 2.983 48 D HA -0.223 4.417 4.640 -0.001 0.000 0.225 48 D C 0.906 177.146 176.300 -0.101 0.000 1.174 48 D CA 1.515 55.487 54.000 -0.047 0.000 0.831 48 D CB -0.606 40.189 40.800 -0.010 0.000 1.104 48 D HN 0.878 nan 8.370 nan 0.000 0.421 49 K N 0.980 121.335 120.400 -0.075 0.000 2.189 49 K HA -0.252 4.068 4.320 -0.001 0.000 0.207 49 K C 1.562 178.171 176.600 0.015 0.000 1.046 49 K CA 1.899 58.153 56.287 -0.055 0.000 0.928 49 K CB -0.219 32.252 32.500 -0.049 0.000 0.720 49 K HN 0.310 nan 8.250 nan 0.000 0.458 50 E N 2.180 122.411 120.200 0.052 0.000 2.478 50 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 50 E C 1.590 178.312 176.600 0.205 0.000 1.046 50 E CA 1.131 57.632 56.400 0.167 0.000 0.870 50 E CB -0.215 29.578 29.700 0.154 0.000 0.818 50 E HN 0.834 nan 8.360 nan 0.000 0.527 51 M N -1.063 118.575 119.600 0.064 0.000 2.412 51 M HA 0.422 4.902 4.480 -0.001 0.000 0.315 51 M C 0.099 176.411 176.300 0.021 0.000 1.092 51 M CA -0.451 54.876 55.300 0.045 0.000 0.974 51 M CB 0.751 33.272 32.600 -0.132 0.000 1.437 51 M HN -0.243 nan 8.290 nan 0.000 0.524 52 R N 0.346 120.827 120.500 -0.031 0.000 2.902 52 R HA 0.725 5.065 4.340 -0.001 0.000 0.258 52 R C 0.351 176.680 176.300 0.049 0.000 1.071 52 R CA -0.375 55.687 56.100 -0.062 0.000 1.024 52 R CB 1.335 31.476 30.300 -0.264 0.000 1.184 52 R HN 0.357 nan 8.270 nan 0.000 0.492 53 G N 1.355 110.204 108.800 0.081 0.000 2.256 53 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.272 53 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.272 53 G C -0.251 174.750 174.900 0.169 0.000 1.076 53 G CA -0.164 45.021 45.100 0.142 0.000 0.882 53 G HN 0.301 nan 8.290 nan 0.000 0.497 54 R N -0.903 119.706 120.500 0.181 0.000 2.674 54 R HA 0.240 4.579 4.340 -0.001 0.000 0.270 54 R C -1.996 174.451 176.300 0.245 0.000 1.492 54 R CA -1.409 54.805 56.100 0.189 0.000 1.624 54 R CB 1.166 31.547 30.300 0.134 0.000 1.307 54 R HN 0.171 nan 8.270 nan 0.000 0.683 55 P HA -0.176 nan 4.420 nan 0.000 0.219 55 P C 0.972 178.548 177.300 0.461 0.000 1.146 55 P CA 1.207 64.579 63.100 0.453 0.000 0.808 55 P CB 0.249 32.286 31.700 0.561 0.000 0.779 56 D N -0.219 120.388 120.400 0.344 0.000 2.218 56 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 56 D C 1.854 178.208 176.300 0.090 0.000 0.976 56 D CA 0.961 55.024 54.000 0.106 0.000 0.853 56 D CB -0.913 39.766 40.800 -0.202 0.000 0.939 56 D HN 0.221 nan 8.370 nan 0.000 0.481 57 I N 0.597 121.277 120.570 0.185 0.000 2.226 57 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 57 I C 2.412 178.647 176.117 0.197 0.000 1.100 57 I CA 0.675 62.130 61.300 0.259 0.000 1.374 57 I CB -0.152 37.959 38.000 0.186 0.000 1.057 57 I HN -0.033 nan 8.210 nan 0.000 0.413 58 I N 0.100 120.781 120.570 0.184 0.000 2.202 58 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 58 I C 2.528 178.677 176.117 0.053 0.000 1.091 58 I CA 1.704 63.112 61.300 0.180 0.000 1.368 58 I CB -1.823 36.365 38.000 0.313 0.000 1.058 58 I HN 0.401 nan 8.210 nan 0.000 0.410 59 H N 1.259 120.127 119.070 -0.337 0.000 2.265 59 H HA -0.193 4.363 4.556 -0.000 0.000 0.295 59 H C 2.446 177.535 175.328 -0.399 0.000 1.084 59 H CA 2.254 57.794 56.048 -0.847 0.000 1.261 59 H CB 0.122 29.251 29.762 -1.056 0.000 1.360 59 H HN 0.203 nan 8.280 nan 0.000 0.487 60 I N 0.250 120.572 120.570 -0.414 0.000 2.286 60 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 60 I C 2.756 178.740 176.117 -0.222 0.000 1.115 60 I CA 0.969 61.972 61.300 -0.495 0.000 1.392 60 I CB -0.237 37.320 38.000 -0.739 0.000 1.065 60 I HN 0.201 nan 8.210 nan 0.000 0.418 61 S N 0.842 116.535 115.700 -0.012 0.000 2.356 61 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 61 S C 2.024 176.618 174.600 -0.009 0.000 1.032 61 S CA 1.187 59.428 58.200 0.068 0.000 1.005 61 S CB -0.319 62.942 63.200 0.102 0.000 0.867 61 S HN 0.344 nan 8.310 nan 0.000 0.449 62 L N 1.075 122.286 121.223 -0.020 0.000 2.131 62 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 62 L C 2.129 178.970 176.870 -0.049 0.000 1.092 62 L CA 0.863 55.699 54.840 -0.006 0.000 0.759 62 L CB -0.463 41.636 42.059 0.067 0.000 0.903 62 L HN 0.313 nan 8.230 nan 0.000 0.435 63 L N -0.583 120.563 121.223 -0.128 0.000 2.083 63 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 63 L C 2.289 179.110 176.870 -0.082 0.000 1.083 63 L CA 0.988 55.745 54.840 -0.138 0.000 0.752 63 L CB -0.587 41.310 42.059 -0.269 0.000 0.899 63 L HN 0.358 nan 8.230 nan 0.000 0.433 64 N N 0.386 119.043 118.700 -0.073 0.000 2.080 64 N HA -0.109 4.630 4.740 -0.001 0.000 0.189 64 N C 1.895 177.387 175.510 -0.030 0.000 1.036 64 N CA 1.297 54.336 53.050 -0.018 0.000 0.846 64 N CB -0.219 38.264 38.487 -0.006 0.000 1.015 64 N HN 0.246 nan 8.380 nan 0.000 0.423 65 I N 0.846 121.381 120.570 -0.059 0.000 2.142 65 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 65 I C 1.992 178.062 176.117 -0.080 0.000 1.078 65 I CA 0.921 62.176 61.300 -0.076 0.000 1.343 65 I CB -0.282 37.684 38.000 -0.057 0.000 1.046 65 I HN 0.059 nan 8.210 nan 0.000 0.405 66 L N 0.131 121.311 121.223 -0.072 0.000 2.191 66 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 66 L C 1.698 178.450 176.870 -0.197 0.000 1.103 66 L CA 1.241 56.019 54.840 -0.104 0.000 0.769 66 L CB -0.418 41.609 42.059 -0.052 0.000 0.908 66 L HN 0.275 nan 8.230 nan 0.000 0.438 67 D N -0.758 119.571 120.400 -0.117 0.000 2.349 67 D HA -0.015 4.625 4.640 -0.001 0.000 0.214 67 D C 0.936 177.216 176.300 -0.034 0.000 1.063 67 D CA -0.005 53.948 54.000 -0.078 0.000 0.847 67 D CB 0.298 41.148 40.800 0.084 0.000 0.933 67 D HN 0.171 nan 8.370 nan 0.000 0.513 68 S N -0.345 115.336 115.700 -0.033 0.000 2.572 68 S HA 0.166 4.636 4.470 -0.001 0.000 0.279 68 S C -1.584 173.080 174.600 0.107 0.000 1.341 68 S CA -0.995 57.295 58.200 0.150 0.000 1.043 68 S CB 1.591 64.863 63.200 0.120 0.000 0.887 68 S HN -0.122 nan 8.310 nan 0.000 0.516 69 P HA -0.145 nan 4.420 nan 0.000 0.216 69 P C 1.513 178.870 177.300 0.095 0.000 1.157 69 P CA 0.702 63.931 63.100 0.214 0.000 0.880 69 P CB -0.076 31.710 31.700 0.144 0.000 0.791 70 I N -0.581 120.012 120.570 0.039 0.000 2.423 70 I HA -0.253 3.917 4.170 -0.001 0.000 0.254 70 I C 1.801 177.931 176.117 0.022 0.000 1.151 70 I CA 1.713 63.020 61.300 0.011 0.000 1.421 70 I CB -0.696 37.289 38.000 -0.025 0.000 1.079 70 I HN -0.117 nan 8.210 nan 0.000 0.431 71 N N -0.938 117.746 118.700 -0.026 0.000 2.333 71 N HA -0.161 4.578 4.740 -0.001 0.000 0.178 71 N C 1.959 177.429 175.510 -0.066 0.000 1.018 71 N CA 1.052 54.060 53.050 -0.070 0.000 0.882 71 N CB -0.158 38.241 38.487 -0.148 0.000 0.984 71 N HN 0.388 nan 8.380 nan 0.000 0.434 72 H N 0.366 119.456 119.070 0.034 0.000 2.456 72 H HA 0.018 4.573 4.556 -0.001 0.000 0.296 72 H C 0.698 176.040 175.328 0.023 0.000 1.079 72 H CA 1.031 57.096 56.048 0.028 0.000 1.322 72 H CB 0.138 29.918 29.762 0.029 0.000 1.388 72 H HN 0.522 nan 8.280 nan 0.000 0.538 73 E N 0.787 121.063 120.200 0.127 0.000 2.445 73 E HA -0.010 4.340 4.350 -0.001 0.000 0.189 73 E C 0.290 176.928 176.600 0.063 0.000 1.069 73 E CA -0.181 56.267 56.400 0.080 0.000 0.871 73 E CB 0.379 30.114 29.700 0.057 0.000 0.991 73 E HN 0.075 nan 8.360 nan 0.000 0.481 74 K N 0.119 120.554 120.400 0.058 0.000 3.160 74 K HA -0.221 4.098 4.320 -0.001 0.000 0.280 74 K C 0.009 176.641 176.600 0.054 0.000 1.154 74 K CA 0.823 57.137 56.287 0.046 0.000 0.822 74 K CB -1.589 30.936 32.500 0.041 0.000 1.239 74 K HN 0.262 nan 8.250 nan 0.000 0.489 75 K N 0.254 120.700 120.400 0.078 0.000 2.437 75 K HA 0.263 4.582 4.320 -0.001 0.000 0.205 75 K C 0.477 177.184 176.600 0.178 0.000 1.026 75 K CA 0.031 56.391 56.287 0.122 0.000 1.153 75 K CB 0.425 33.026 32.500 0.169 0.000 0.863 75 K HN 0.082 nan 8.250 nan 0.000 0.502 76 L N 1.176 122.470 121.223 0.117 0.000 2.362 76 L HA 0.371 4.710 4.340 -0.001 0.000 0.271 76 L C -0.583 176.328 176.870 0.069 0.000 1.002 76 L CA -0.992 53.925 54.840 0.128 0.000 0.818 76 L CB 1.725 43.830 42.059 0.075 0.000 1.298 76 L HN 0.061 nan 8.230 nan 0.000 0.420 77 N N 3.484 122.240 118.700 0.094 0.000 2.399 77 N HA 0.592 5.332 4.740 -0.001 0.000 0.295 77 N C -0.975 174.481 175.510 -0.089 0.000 1.048 77 N CA -0.346 52.697 53.050 -0.012 0.000 0.886 77 N CB 2.697 41.256 38.487 0.121 0.000 1.185 77 N HN 0.407 nan 8.380 nan 0.000 0.487 78 I N 2.494 122.851 120.570 -0.356 0.000 2.436 78 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 78 I C -1.129 174.719 176.117 -0.448 0.000 1.010 78 I CA -0.674 60.487 61.300 -0.232 0.000 1.098 78 I CB 0.945 38.877 38.000 -0.113 0.000 1.266 78 I HN 0.336 nan 8.210 nan 0.000 0.434 79 Y N 5.921 126.270 120.300 0.082 0.000 2.477 79 Y HA 0.552 5.102 4.550 -0.001 0.000 0.347 79 Y C -0.378 175.587 175.900 0.108 0.000 0.981 79 Y CA -1.059 57.096 58.100 0.091 0.000 1.033 79 Y CB 2.029 40.545 38.460 0.094 0.000 1.245 79 Y HN 0.225 nan 8.280 nan 0.000 0.455 80 I N 3.539 124.265 120.570 0.261 0.000 2.355 80 I HA 0.146 4.316 4.170 -0.001 0.000 0.288 80 I C -0.212 176.048 176.117 0.240 0.000 0.999 80 I CA -0.634 60.797 61.300 0.218 0.000 1.163 80 I CB 0.721 38.821 38.000 0.166 0.000 1.316 80 I HN 0.714 nan 8.210 nan 0.000 0.454 81 H N 6.043 125.205 119.070 0.153 0.000 2.467 81 H HA 0.457 5.013 4.556 -0.001 0.000 0.326 81 H C -0.631 174.778 175.328 0.135 0.000 1.094 81 H CA -0.189 55.933 56.048 0.122 0.000 1.253 81 H CB 1.597 31.413 29.762 0.090 0.000 1.439 81 H HN 0.685 nan 8.280 nan 0.000 0.479 82 T N 1.370 115.627 114.554 -0.496 0.000 2.936 82 T HA 0.040 4.390 4.350 -0.001 0.000 0.282 82 T C 1.194 175.684 174.700 -0.349 0.000 1.003 82 T CA -0.750 61.197 62.100 -0.255 0.000 1.005 82 T CB 0.941 69.775 68.868 -0.057 0.000 1.097 82 T HN 0.685 nan 8.240 nan 0.000 0.532 83 Y N 1.412 121.632 120.300 -0.134 0.000 2.207 83 Y HA -0.127 4.423 4.550 -0.001 0.000 0.287 83 Y C 1.643 177.505 175.900 -0.064 0.000 1.156 83 Y CA 2.260 60.323 58.100 -0.062 0.000 1.182 83 Y CB -0.144 38.316 38.460 0.001 0.000 0.979 83 Y HN 0.779 nan 8.280 nan 0.000 0.521 84 D N -0.957 119.463 120.400 0.033 0.000 2.706 84 D HA 0.022 4.661 4.640 -0.001 0.000 0.236 84 D C -0.517 175.753 176.300 -0.049 0.000 1.231 84 D CA 0.330 54.328 54.000 -0.005 0.000 0.828 84 D CB -0.841 40.025 40.800 0.109 0.000 1.015 84 D HN 0.293 nan 8.370 nan 0.000 0.484 85 D N 0.589 120.917 120.400 -0.119 0.000 2.697 85 D HA -0.170 4.469 4.640 -0.001 0.000 0.238 85 D C -0.412 175.902 176.300 0.022 0.000 1.152 85 D CA 0.825 54.824 54.000 -0.001 0.000 0.666 85 D CB -0.850 39.988 40.800 0.063 0.000 1.037 85 D HN 0.538 nan 8.370 nan 0.000 0.423 86 K N -0.454 119.934 120.400 -0.021 0.000 2.208 86 K HA 0.702 5.022 4.320 -0.001 0.000 0.247 86 K C -0.172 176.469 176.600 0.068 0.000 0.953 86 K CA -0.879 55.428 56.287 0.034 0.000 0.837 86 K CB 2.660 35.176 32.500 0.025 0.000 1.131 86 K HN -0.160 nan 8.250 nan 0.000 0.431 87 V N 3.571 123.553 119.914 0.113 0.000 2.483 87 V HA 0.345 4.465 4.120 -0.001 0.000 0.297 87 V C -0.741 175.444 176.094 0.152 0.000 1.027 87 V CA -0.857 61.544 62.300 0.168 0.000 0.855 87 V CB 1.442 33.379 31.823 0.190 0.000 0.995 87 V HN 0.560 nan 8.190 nan 0.000 0.424 88 L N 4.679 125.997 121.223 0.157 0.000 2.287 88 L HA 0.566 4.906 4.340 -0.001 0.000 0.287 88 L C 0.058 177.004 176.870 0.127 0.000 1.022 88 L CA -0.496 54.413 54.840 0.114 0.000 0.814 88 L CB 1.494 43.600 42.059 0.079 0.000 1.217 88 L HN 0.578 nan 8.230 nan 0.000 0.420 89 K N 4.494 124.944 120.400 0.082 0.000 2.248 89 K HA 0.408 4.728 4.320 -0.001 0.000 0.281 89 K C -0.735 175.809 176.600 -0.094 0.000 1.054 89 K CA -0.641 55.614 56.287 -0.053 0.000 0.903 89 K CB 0.915 33.411 32.500 -0.006 0.000 1.077 89 K HN 0.436 nan 8.250 nan 0.000 0.474 90 I N 4.490 124.967 120.570 -0.156 0.000 2.306 90 I HA 0.093 4.263 4.170 -0.001 0.000 0.288 90 I C 0.358 176.409 176.117 -0.111 0.000 1.036 90 I CA -0.701 60.542 61.300 -0.096 0.000 1.221 90 I CB 0.410 38.377 38.000 -0.054 0.000 1.385 90 I HN 0.739 nan 8.210 nan 0.000 0.472 91 N N 8.693 127.342 118.700 -0.085 0.000 2.357 91 N HA -0.022 4.717 4.740 -0.001 0.000 0.257 91 N C -1.634 173.842 175.510 -0.056 0.000 1.250 91 N CA -0.680 52.329 53.050 -0.068 0.000 0.862 91 N CB 1.440 39.891 38.487 -0.060 0.000 1.066 91 N HN 0.259 nan 8.380 nan 0.000 0.468 92 P HA -0.116 nan 4.420 nan 0.000 0.220 92 P C 0.135 177.421 177.300 -0.024 0.000 1.144 92 P CA 1.387 64.464 63.100 -0.039 0.000 0.800 92 P CB 0.229 31.916 31.700 -0.022 0.000 0.772 93 E N -1.829 118.365 120.200 -0.010 0.000 2.474 93 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 93 E C 0.032 176.633 176.600 0.001 0.000 1.039 93 E CA 0.087 56.493 56.400 0.010 0.000 0.881 93 E CB -0.321 29.394 29.700 0.026 0.000 0.970 93 E HN 0.190 nan 8.360 nan 0.000 0.486 94 T N 2.206 116.748 114.554 -0.021 0.000 2.866 94 T HA -0.013 4.337 4.350 -0.001 0.000 0.293 94 T C 0.341 175.047 174.700 0.009 0.000 1.005 94 T CA 0.561 62.648 62.100 -0.022 0.000 1.162 94 T CB 0.254 69.109 68.868 -0.022 0.000 0.968 94 T HN 0.039 nan 8.240 nan 0.000 0.530 95 R N 2.624 123.135 120.500 0.018 0.000 2.280 95 R HA 0.310 4.650 4.340 -0.001 0.000 0.326 95 R C -0.484 175.850 176.300 0.056 0.000 1.080 95 R CA -0.782 55.342 56.100 0.039 0.000 1.002 95 R CB 0.394 30.719 30.300 0.042 0.000 1.136 95 R HN 0.384 nan 8.270 nan 0.000 0.509 96 L N 5.391 126.661 121.223 0.078 0.000 2.331 96 L HA 0.311 4.651 4.340 -0.001 0.000 0.278 96 L C -2.102 174.863 176.870 0.158 0.000 1.106 96 L CA -1.883 53.041 54.840 0.139 0.000 0.824 96 L CB 0.585 42.747 42.059 0.173 0.000 1.142 96 L HN 0.380 nan 8.230 nan 0.000 0.443 97 P HA 0.093 nan 4.420 nan 0.000 0.264 97 P C -0.148 177.307 177.300 0.259 0.000 1.183 97 P CA 0.017 63.217 63.100 0.167 0.000 0.763 97 P CB 0.561 32.342 31.700 0.135 0.000 0.807 98 R N 1.272 121.881 120.500 0.182 0.000 2.193 98 R HA 0.018 4.358 4.340 -0.001 0.000 0.213 98 R C 1.036 177.485 176.300 0.248 0.000 1.055 98 R CA 0.559 56.768 56.100 0.182 0.000 0.995 98 R CB -0.461 29.880 30.300 0.069 0.000 0.893 98 R HN 0.503 nan 8.270 nan 0.000 0.459 99 N N 0.285 119.087 118.700 0.170 0.000 2.430 99 N HA -0.109 4.630 4.740 -0.001 0.000 0.265 99 N C 0.350 175.915 175.510 0.091 0.000 1.100 99 N CA 0.045 53.173 53.050 0.129 0.000 0.961 99 N CB 0.529 39.066 38.487 0.084 0.000 1.075 99 N HN 0.044 nan 8.380 nan 0.000 0.478 100 Y N 5.704 125.973 120.300 -0.051 0.000 2.165 100 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 100 Y C 1.292 177.226 175.900 0.056 0.000 1.155 100 Y CA 1.749 59.741 58.100 -0.180 0.000 1.164 100 Y CB -0.216 38.221 38.460 -0.040 0.000 0.978 100 Y HN 0.562 nan 8.280 nan 0.000 0.513 101 F N 0.400 120.198 119.950 -0.255 0.000 2.146 101 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 101 F C 2.497 178.018 175.800 -0.465 0.000 1.096 101 F CA 1.369 59.084 58.000 -0.475 0.000 1.275 101 F CB -0.958 37.984 39.000 -0.096 0.000 1.008 101 F HN 0.047 nan 8.300 nan 0.000 0.480 102 R N -0.830 119.671 120.500 0.001 0.000 2.081 102 R HA -0.209 4.131 4.340 -0.001 0.000 0.235 102 R C 2.277 178.506 176.300 -0.118 0.000 1.131 102 R CA 1.649 57.732 56.100 -0.029 0.000 0.960 102 R CB -0.985 29.339 30.300 0.041 0.000 0.856 102 R HN 0.305 nan 8.270 nan 0.000 0.436 103 F N 1.712 121.483 119.950 -0.298 0.000 2.126 103 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 103 F C 1.855 177.415 175.800 -0.401 0.000 1.096 103 F CA 1.435 59.234 58.000 -0.335 0.000 1.255 103 F CB -0.270 38.400 39.000 -0.550 0.000 0.997 103 F HN -0.099 nan 8.300 nan 0.000 0.479 104 L N 0.302 121.109 121.223 -0.694 0.000 2.046 104 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 104 L C 2.852 179.275 176.870 -0.745 0.000 1.077 104 L CA 1.345 55.626 54.840 -0.932 0.000 0.747 104 L CB -1.687 39.541 42.059 -1.384 0.000 0.896 104 L HN 0.405 nan 8.230 nan 0.000 0.432 105 G N -0.403 108.047 108.800 -0.585 0.000 2.418 105 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 105 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 105 G C 1.604 176.401 174.900 -0.172 0.000 1.158 105 G CA 0.870 45.878 45.100 -0.153 0.000 0.771 105 G HN 0.181 nan 8.290 nan 0.000 0.545 106 V N 1.185 120.957 119.914 -0.236 0.000 2.261 106 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 106 V C 2.950 178.893 176.094 -0.252 0.000 1.047 106 V CA 1.801 63.979 62.300 -0.204 0.000 1.015 106 V CB -0.360 31.350 31.823 -0.188 0.000 0.642 106 V HN 0.256 nan 8.190 nan 0.000 0.446 107 M N -0.472 118.872 119.600 -0.428 0.000 2.159 107 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 107 M C 2.154 178.319 176.300 -0.225 0.000 1.063 107 M CA 1.568 56.639 55.300 -0.382 0.000 1.110 107 M CB -1.233 30.994 32.600 -0.622 0.000 1.374 107 M HN 0.540 nan 8.290 nan 0.000 0.411 108 E N 0.695 120.769 120.200 -0.210 0.000 2.058 108 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 108 E C 1.930 178.488 176.600 -0.070 0.000 0.997 108 E CA 1.497 57.835 56.400 -0.103 0.000 0.801 108 E CB 0.134 29.803 29.700 -0.052 0.000 0.746 108 E HN 0.463 nan 8.360 nan 0.000 0.450 109 K N 0.012 120.368 120.400 -0.074 0.000 2.032 109 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 109 K C 2.218 178.791 176.600 -0.045 0.000 1.048 109 K CA 1.554 57.811 56.287 -0.050 0.000 0.927 109 K CB -0.167 32.305 32.500 -0.047 0.000 0.712 109 K HN 0.055 nan 8.250 nan 0.000 0.441 110 V N 2.017 121.894 119.914 -0.061 0.000 2.332 110 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 110 V C 2.204 178.281 176.094 -0.028 0.000 1.055 110 V CA 1.670 63.943 62.300 -0.044 0.000 1.038 110 V CB -0.446 31.342 31.823 -0.058 0.000 0.651 110 V HN 0.294 nan 8.190 nan 0.000 0.450 111 L N -0.699 120.502 121.223 -0.036 0.000 2.201 111 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 111 L C 2.243 179.109 176.870 -0.007 0.000 1.105 111 L CA 1.320 56.151 54.840 -0.016 0.000 0.775 111 L CB -0.480 41.569 42.059 -0.017 0.000 0.913 111 L HN 0.287 nan 8.230 nan 0.000 0.440 112 K N -0.091 120.301 120.400 -0.013 0.000 2.487 112 K HA 0.118 4.437 4.320 -0.001 0.000 0.192 112 K C 1.192 177.789 176.600 -0.004 0.000 1.027 112 K CA 0.552 56.834 56.287 -0.008 0.000 1.054 112 K CB 0.306 32.798 32.500 -0.013 0.000 0.824 112 K HN 0.376 nan 8.250 nan 0.000 0.510 113 G N 1.781 110.580 108.800 -0.003 0.000 2.157 113 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.239 113 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.239 113 G C -0.422 174.479 174.900 0.002 0.000 0.982 113 G CA -0.241 44.861 45.100 0.003 0.000 0.650 113 G HN 0.378 nan 8.290 nan 0.000 0.527 114 E N 0.792 120.990 120.200 -0.003 0.000 2.360 114 E HA 0.293 4.642 4.350 -0.001 0.000 0.269 114 E C 0.636 177.240 176.600 0.006 0.000 1.022 114 E CA -0.449 55.951 56.400 -0.001 0.000 0.887 114 E CB 0.658 30.354 29.700 -0.007 0.000 0.990 114 E HN 0.339 nan 8.360 nan 0.000 0.426 115 R N 2.756 123.266 120.500 0.015 0.000 2.458 115 R HA 0.042 4.382 4.340 -0.001 0.000 0.303 115 R C 0.103 176.427 176.300 0.039 0.000 1.013 115 R CA 0.163 56.281 56.100 0.029 0.000 1.026 115 R CB 0.095 30.416 30.300 0.036 0.000 0.948 115 R HN 0.379 nan 8.270 nan 0.000 0.417 116 N N 2.164 120.886 118.700 0.035 0.000 2.399 116 N HA 0.011 4.750 4.740 -0.001 0.000 0.284 116 N C 0.552 176.080 175.510 0.031 0.000 1.025 116 N CA -0.423 52.644 53.050 0.028 0.000 0.885 116 N CB 0.926 39.397 38.487 -0.027 0.000 1.339 116 N HN 0.677 nan 8.380 nan 0.000 0.487 117 H N 3.430 122.502 119.070 0.002 0.000 2.559 117 H HA 0.081 4.636 4.556 -0.001 0.000 0.273 117 H C 0.524 175.856 175.328 0.005 0.000 1.000 117 H CA 0.508 56.559 56.048 0.005 0.000 1.195 117 H CB 0.485 30.250 29.762 0.005 0.000 1.368 117 H HN 0.479 nan 8.280 nan 0.000 0.592 118 L N 0.398 121.382 121.223 -0.398 0.000 2.638 118 L HA 0.335 4.674 4.340 -0.001 0.000 0.232 118 L C 0.210 177.002 176.870 -0.130 0.000 1.099 118 L CA 0.150 54.824 54.840 -0.276 0.000 0.883 118 L CB 0.661 42.513 42.059 -0.346 0.000 1.136 118 L HN 0.059 nan 8.230 nan 0.000 0.492 119 I N 0.548 121.060 120.570 -0.097 0.000 2.476 119 I HA 0.219 4.389 4.170 -0.001 0.000 0.281 119 I C -0.540 175.565 176.117 -0.019 0.000 1.040 119 I CA -0.579 60.691 61.300 -0.050 0.000 1.094 119 I CB 1.761 39.732 38.000 -0.048 0.000 1.219 119 I HN -0.164 nan 8.210 nan 0.000 0.450 120 K N 7.224 127.625 120.400 0.002 0.000 2.185 120 K HA 0.565 4.885 4.320 -0.001 0.000 0.269 120 K C -0.922 175.704 176.600 0.044 0.000 0.987 120 K CA -0.358 55.945 56.287 0.027 0.000 0.865 120 K CB 1.299 33.822 32.500 0.039 0.000 1.090 120 K HN 0.470 nan 8.250 nan 0.000 0.450 121 M N 3.758 123.383 119.600 0.041 0.000 2.294 121 M HA 0.375 4.854 4.480 -0.001 0.000 0.335 121 M C -1.374 174.958 176.300 0.052 0.000 1.079 121 M CA -0.145 55.184 55.300 0.048 0.000 0.982 121 M CB 1.346 33.965 32.600 0.031 0.000 1.651 121 M HN 0.821 nan 8.290 nan 0.000 0.437 122 E N 2.238 122.477 120.200 0.066 0.000 2.317 122 E HA 0.332 4.681 4.350 -0.001 0.000 0.270 122 E C -1.127 175.509 176.600 0.060 0.000 0.885 122 E CA -0.859 55.577 56.400 0.060 0.000 0.760 122 E CB 2.081 31.821 29.700 0.066 0.000 1.227 122 E HN 0.513 nan 8.360 nan 0.000 0.434 123 E N 2.122 122.351 120.200 0.048 0.000 2.290 123 E HA 0.256 4.605 4.350 -0.001 0.000 0.277 123 E C -0.596 176.036 176.600 0.054 0.000 1.035 123 E CA 0.143 56.572 56.400 0.047 0.000 0.873 123 E CB 1.170 30.890 29.700 0.035 0.000 1.029 123 E HN 0.241 nan 8.360 nan 0.000 0.419 124 K N 1.095 121.538 120.400 0.072 0.000 2.609 124 K HA 0.080 4.400 4.320 -0.001 0.000 0.261 124 K C -0.933 175.738 176.600 0.118 0.000 0.945 124 K CA -0.329 56.003 56.287 0.075 0.000 0.898 124 K CB 0.887 33.432 32.500 0.075 0.000 1.349 124 K HN 0.513 nan 8.250 nan 0.000 0.420 125 T N 0.968 115.560 114.554 0.065 0.000 2.788 125 T HA 0.213 4.563 4.350 -0.001 0.000 0.287 125 T C 1.135 175.768 174.700 -0.112 0.000 1.007 125 T CA -0.497 61.630 62.100 0.044 0.000 1.005 125 T CB 0.733 69.594 68.868 -0.012 0.000 1.012 125 T HN 0.502 nan 8.240 nan 0.000 0.530 126 L N 0.840 121.821 121.223 -0.404 0.000 2.017 126 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 126 L C 2.449 179.163 176.870 -0.260 0.000 1.073 126 L CA 1.900 56.389 54.840 -0.584 0.000 0.745 126 L CB -1.301 40.318 42.059 -0.733 0.000 0.894 126 L HN 0.837 nan 8.230 nan 0.000 0.432 127 E N -0.114 119.978 120.200 -0.180 0.000 2.077 127 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 127 E C 1.925 178.471 176.600 -0.090 0.000 0.989 127 E CA 1.480 57.806 56.400 -0.123 0.000 0.800 127 E CB -0.331 29.302 29.700 -0.112 0.000 0.746 127 E HN 0.506 nan 8.360 nan 0.000 0.452 128 D N 0.103 120.460 120.400 -0.073 0.000 2.104 128 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 128 D C 1.913 178.184 176.300 -0.047 0.000 0.994 128 D CA 0.644 54.623 54.000 -0.035 0.000 0.830 128 D CB -0.370 40.420 40.800 -0.017 0.000 0.959 128 D HN 0.074 nan 8.370 nan 0.000 0.452 129 L N 0.727 121.898 121.223 -0.088 0.000 1.990 129 L HA -0.167 4.172 4.340 -0.001 0.000 0.213 129 L C 2.156 178.934 176.870 -0.154 0.000 1.072 129 L CA 1.586 56.343 54.840 -0.139 0.000 0.755 129 L CB -0.800 41.150 42.059 -0.181 0.000 0.889 129 L HN 0.049 nan 8.230 nan 0.000 0.432 130 L N -0.158 120.987 121.223 -0.129 0.000 2.079 130 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 130 L C 2.354 179.210 176.870 -0.023 0.000 1.081 130 L CA 1.417 56.203 54.840 -0.090 0.000 0.752 130 L CB -0.783 41.233 42.059 -0.072 0.000 0.896 130 L HN 0.445 nan 8.230 nan 0.000 0.433 131 N N -0.201 118.514 118.700 0.024 0.000 2.171 131 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 131 N C 1.703 177.247 175.510 0.055 0.000 1.021 131 N CA 1.046 54.173 53.050 0.129 0.000 0.854 131 N CB -0.132 38.506 38.487 0.252 0.000 0.994 131 N HN 0.417 nan 8.380 nan 0.000 0.426 132 E N 0.840 121.046 120.200 0.010 0.000 2.110 132 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 132 E C 1.709 178.296 176.600 -0.021 0.000 0.988 132 E CA 0.812 57.209 56.400 -0.006 0.000 0.804 132 E CB -0.131 29.561 29.700 -0.013 0.000 0.745 132 E HN 0.547 nan 8.360 nan 0.000 0.458 133 I N -1.733 118.806 120.570 -0.051 0.000 3.735 133 I HA 0.158 4.328 4.170 -0.001 0.000 0.310 133 I C 0.167 176.273 176.117 -0.019 0.000 1.270 133 I CA -0.080 61.197 61.300 -0.039 0.000 1.207 133 I CB -0.068 37.873 38.000 -0.098 0.000 1.013 133 I HN -0.071 nan 8.210 nan 0.000 0.452 134 N N 1.990 120.679 118.700 -0.017 0.000 2.735 134 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 134 N C 0.207 175.711 175.510 -0.010 0.000 1.083 134 N CA 0.719 53.759 53.050 -0.016 0.000 0.703 134 N CB -1.099 37.370 38.487 -0.030 0.000 1.005 134 N HN 0.727 nan 8.380 nan 0.000 0.550 135 A N 0.079 122.895 122.820 -0.007 0.000 2.566 135 A HA 0.141 4.461 4.320 -0.001 0.000 0.245 135 A C 1.244 178.832 177.584 0.008 0.000 1.056 135 A CA 0.828 52.859 52.037 -0.009 0.000 0.757 135 A CB 0.325 19.313 19.000 -0.021 0.000 0.979 135 A HN 0.498 nan 8.150 nan 0.000 0.508 136 K N 1.136 121.534 120.400 -0.002 0.000 2.325 136 K HA 0.097 4.416 4.320 -0.001 0.000 0.203 136 K C -0.123 176.484 176.600 0.012 0.000 1.128 136 K CA 0.648 56.939 56.287 0.006 0.000 0.931 136 K CB 0.311 32.804 32.500 -0.012 0.000 1.125 136 K HN 0.642 nan 8.250 nan 0.000 0.487 137 K N 1.820 122.224 120.400 0.006 0.000 2.389 137 K HA 0.394 4.714 4.320 -0.001 0.000 0.261 137 K C -1.023 175.651 176.600 0.123 0.000 1.014 137 K CA -0.135 56.181 56.287 0.049 0.000 0.920 137 K CB 1.544 34.020 32.500 -0.039 0.000 1.149 137 K HN -0.006 nan 8.250 nan 0.000 0.444 138 I N 2.363 123.012 120.570 0.131 0.000 2.362 138 I HA 0.324 4.494 4.170 -0.001 0.000 0.289 138 I C -0.176 175.919 176.117 -0.036 0.000 0.994 138 I CA -0.774 60.536 61.300 0.017 0.000 1.158 138 I CB 1.837 39.832 38.000 -0.009 0.000 1.315 138 I HN 0.551 nan 8.210 nan 0.000 0.451 139 A N 8.075 130.721 122.820 -0.291 0.000 2.249 139 A HA 0.652 4.971 4.320 -0.001 0.000 0.314 139 A C -0.323 177.169 177.584 -0.153 0.000 1.290 139 A CA -0.439 51.340 52.037 -0.430 0.000 0.893 139 A CB 0.218 18.725 19.000 -0.822 0.000 1.165 139 A HN 0.684 nan 8.150 nan 0.000 0.530 140 I N 4.460 124.974 120.570 -0.094 0.000 2.312 140 I HA 0.148 4.318 4.170 -0.001 0.000 0.291 140 I C -0.213 175.884 176.117 -0.033 0.000 1.031 140 I CA -0.352 60.928 61.300 -0.033 0.000 1.293 140 I CB 1.130 39.124 38.000 -0.009 0.000 1.403 140 I HN 0.551 nan 8.210 nan 0.000 0.484 141 M N 5.392 124.980 119.600 -0.022 0.000 2.211 141 M HA 0.331 4.811 4.480 -0.001 0.000 0.356 141 M C 0.080 176.364 176.300 -0.027 0.000 1.216 141 M CA 0.204 55.483 55.300 -0.034 0.000 1.134 141 M CB 0.575 33.145 32.600 -0.049 0.000 1.564 141 M HN 0.566 nan 8.290 nan 0.000 0.463 142 T N 1.290 115.832 114.554 -0.021 0.000 2.977 142 T HA 0.266 4.616 4.350 -0.001 0.000 0.345 142 T C 0.546 175.242 174.700 -0.006 0.000 1.562 142 T CA -0.749 61.347 62.100 -0.008 0.000 1.090 142 T CB 1.084 69.964 68.868 0.021 0.000 1.383 142 T HN 0.858 nan 8.240 nan 0.000 0.484 143 K N 1.056 121.454 120.400 -0.003 0.000 2.280 143 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 143 K C 1.639 178.237 176.600 -0.004 0.000 1.047 143 K CA 2.077 58.362 56.287 -0.004 0.000 0.942 143 K CB -0.489 32.009 32.500 -0.005 0.000 0.739 143 K HN 0.599 nan 8.250 nan 0.000 0.457 144 T N -2.093 112.466 114.554 0.007 0.000 3.067 144 T HA 0.129 4.479 4.350 -0.001 0.000 0.261 144 T C 1.273 175.978 174.700 0.008 0.000 1.110 144 T CA 0.019 62.123 62.100 0.008 0.000 1.113 144 T CB -0.272 68.607 68.868 0.018 0.000 0.917 144 T HN 0.301 nan 8.240 nan 0.000 0.499 145 G N 1.141 109.946 108.800 0.008 0.000 2.647 145 G HA2 0.272 4.232 3.960 -0.001 0.000 0.271 145 G HA3 0.272 4.232 3.960 -0.001 0.000 0.271 145 G C -0.426 174.481 174.900 0.012 0.000 1.300 145 G CA -0.866 44.240 45.100 0.010 0.000 0.997 145 G HN 0.609 nan 8.290 nan 0.000 0.533 146 K N -0.210 120.202 120.400 0.021 0.000 2.368 146 K HA 0.178 4.497 4.320 -0.001 0.000 0.282 146 K C 0.257 176.876 176.600 0.031 0.000 1.035 146 K CA -0.471 55.833 56.287 0.028 0.000 0.973 146 K CB 0.463 32.989 32.500 0.042 0.000 0.957 146 K HN 0.350 nan 8.250 nan 0.000 0.474 147 L N 4.223 125.463 121.223 0.028 0.000 2.499 147 L HA 0.084 4.423 4.340 -0.001 0.000 0.273 147 L C -0.886 176.021 176.870 0.061 0.000 1.195 147 L CA 0.636 55.497 54.840 0.034 0.000 0.882 147 L CB 0.588 42.661 42.059 0.024 0.000 1.133 147 L HN 0.771 nan 8.230 nan 0.000 0.483 148 T N 3.443 118.039 114.554 0.071 0.000 3.011 148 T HA 0.190 4.539 4.350 -0.001 0.000 0.303 148 T C -0.649 174.122 174.700 0.117 0.000 0.997 148 T CA -0.491 61.673 62.100 0.108 0.000 1.007 148 T CB 0.722 69.659 68.868 0.116 0.000 1.017 148 T HN 0.508 nan 8.240 nan 0.000 0.443 149 H N 4.492 123.603 119.070 0.069 0.000 3.034 149 H HA 0.053 4.609 4.556 -0.001 0.000 0.324 149 H C -1.833 173.536 175.328 0.068 0.000 1.015 149 H CA -1.048 55.038 56.048 0.064 0.000 1.429 149 H CB 1.240 31.038 29.762 0.060 0.000 1.429 149 H HN 0.260 nan 8.280 nan 0.000 0.585 150 P HA -0.171 nan 4.420 nan 0.000 0.222 150 P C 1.384 178.778 177.300 0.157 0.000 1.142 150 P CA 1.469 64.555 63.100 -0.024 0.000 0.788 150 P CB 0.066 31.675 31.700 -0.151 0.000 0.767 151 K N -0.293 120.359 120.400 0.420 0.000 2.211 151 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 151 K C 1.259 177.985 176.600 0.210 0.000 1.047 151 K CA 1.101 57.577 56.287 0.314 0.000 0.935 151 K CB -0.346 32.313 32.500 0.265 0.000 0.728 151 K HN 0.050 nan 8.250 nan 0.000 0.452 152 L N 0.896 122.256 121.223 0.228 0.000 2.509 152 L HA 0.064 4.403 4.340 -0.001 0.000 0.222 152 L C 1.642 178.699 176.870 0.312 0.000 1.123 152 L CA 0.740 55.714 54.840 0.222 0.000 0.856 152 L CB -0.153 42.041 42.059 0.225 0.000 0.985 152 L HN 0.151 nan 8.230 nan 0.000 0.456 153 L N -0.771 120.636 121.223 0.306 0.000 2.191 153 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 153 L C 2.250 179.449 176.870 0.548 0.000 1.103 153 L CA 1.074 56.184 54.840 0.450 0.000 0.769 153 L CB -0.474 41.691 42.059 0.176 0.000 0.908 153 L HN 0.253 nan 8.230 nan 0.000 0.438 154 K N 0.133 120.734 120.400 0.335 0.000 2.360 154 K HA -0.186 4.134 4.320 -0.001 0.000 0.201 154 K C 1.766 178.580 176.600 0.356 0.000 1.046 154 K CA 1.055 57.556 56.287 0.357 0.000 0.945 154 K CB -0.017 32.627 32.500 0.241 0.000 0.750 154 K HN 0.419 nan 8.250 nan 0.000 0.464 155 E N -0.635 119.698 120.200 0.222 0.000 2.274 155 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 155 E C -0.181 176.349 176.600 -0.117 0.000 0.996 155 E CA 0.607 57.002 56.400 -0.008 0.000 0.840 155 E CB 0.102 29.695 29.700 -0.179 0.000 0.772 155 E HN 0.244 nan 8.360 nan 0.000 0.491 156 Y N 0.558 120.919 120.300 0.103 0.000 2.326 156 Y HA 0.062 4.612 4.550 -0.001 0.000 0.324 156 Y C 1.120 176.970 175.900 -0.084 0.000 1.291 156 Y CA -0.279 57.776 58.100 -0.076 0.000 1.348 156 Y CB 0.684 38.980 38.460 -0.272 0.000 1.294 156 Y HN -0.016 nan 8.280 nan 0.000 0.525 157 D N -2.416 117.969 120.400 -0.024 0.000 2.388 157 D HA 0.100 4.740 4.640 -0.001 0.000 0.208 157 D C -0.294 175.939 176.300 -0.112 0.000 1.035 157 D CA 0.275 54.253 54.000 -0.037 0.000 0.875 157 D CB 0.342 41.108 40.800 -0.057 0.000 0.984 157 D HN 0.353 nan 8.370 nan 0.000 0.508 158 T N -0.166 114.184 114.554 -0.341 0.000 2.921 158 T HA 0.502 4.851 4.350 -0.001 0.000 0.297 158 T C -1.374 172.989 174.700 -0.562 0.000 1.013 158 T CA -0.613 61.311 62.100 -0.295 0.000 0.990 158 T CB 1.315 70.124 68.868 -0.099 0.000 1.023 158 T HN -0.048 nan 8.240 nan 0.000 0.447 159 F N 2.234 122.222 119.950 0.065 0.000 2.520 159 F HA 0.700 5.227 4.527 -0.001 0.000 0.322 159 F C 0.042 175.840 175.800 -0.003 0.000 1.103 159 F CA -1.226 56.769 58.000 -0.009 0.000 0.926 159 F CB 1.357 40.337 39.000 -0.033 0.000 1.154 159 F HN 0.289 nan 8.300 nan 0.000 0.453 160 I N 4.411 125.061 120.570 0.133 0.000 2.436 160 I HA 0.506 4.675 4.170 -0.001 0.000 0.289 160 I C -1.176 174.968 176.117 0.046 0.000 1.010 160 I CA -0.709 60.639 61.300 0.080 0.000 1.098 160 I CB 1.951 39.974 38.000 0.039 0.000 1.266 160 I HN 0.378 nan 8.210 nan 0.000 0.434 161 I N 4.450 125.036 120.570 0.026 0.000 2.533 161 I HA 0.428 4.598 4.170 -0.001 0.000 0.290 161 I C 0.595 176.654 176.117 -0.097 0.000 1.056 161 I CA -0.217 61.050 61.300 -0.054 0.000 1.057 161 I CB 1.997 39.951 38.000 -0.077 0.000 1.240 161 I HN 0.578 nan 8.210 nan 0.000 0.423 162 G N 3.214 111.859 108.800 -0.258 0.000 2.361 162 G HA2 0.419 4.378 3.960 -0.001 0.000 0.260 162 G HA3 0.419 4.378 3.960 -0.001 0.000 0.260 162 G C 0.551 175.094 174.900 -0.596 0.000 1.261 162 G CA -0.348 44.422 45.100 -0.551 0.000 0.897 162 G HN 0.921 nan 8.290 nan 0.000 0.499 163 G N 1.586 110.253 108.800 -0.223 0.000 3.943 163 G HA2 0.505 4.465 3.960 -0.001 0.000 0.275 163 G HA3 0.505 4.465 3.960 -0.001 0.000 0.275 163 G C -0.290 174.640 174.900 0.050 0.000 1.234 163 G CA -0.494 44.568 45.100 -0.062 0.000 1.522 163 G HN 0.668 nan 8.290 nan 0.000 0.636 164 F N -2.502 117.463 119.950 0.025 0.000 2.662 164 F HA 0.685 5.211 4.527 -0.001 0.000 0.312 164 F C -2.485 173.251 175.800 -0.107 0.000 1.113 164 F CA -2.997 55.004 58.000 0.001 0.000 0.951 164 F CB 0.958 39.988 39.000 0.051 0.000 1.344 164 F HN -0.113 nan 8.300 nan 0.000 0.462 165 P HA 0.064 nan 4.420 nan 0.000 0.214 165 P C -1.095 175.936 177.300 -0.448 0.000 1.167 165 P CA 1.481 64.339 63.100 -0.404 0.000 0.882 165 P CB 0.104 31.418 31.700 -0.643 0.000 0.777 166 Y N -1.520 118.965 120.300 0.309 0.000 2.442 166 Y HA 0.623 5.173 4.550 -0.001 0.000 0.344 166 Y C 0.934 176.957 175.900 0.205 0.000 0.976 166 Y CA -0.324 57.906 58.100 0.216 0.000 1.040 166 Y CB 1.900 40.425 38.460 0.108 0.000 1.228 166 Y HN 0.234 nan 8.280 nan 0.000 0.451 167 G N 1.848 110.861 108.800 0.354 0.000 2.306 167 G HA2 0.119 4.078 3.960 -0.001 0.000 0.262 167 G HA3 0.119 4.078 3.960 -0.001 0.000 0.262 167 G C -1.804 173.270 174.900 0.290 0.000 1.263 167 G CA -1.089 44.125 45.100 0.191 0.000 1.088 167 G HN 0.585 nan 8.290 nan 0.000 0.489 168 K N -0.667 119.832 120.400 0.165 0.000 2.498 168 K HA 0.604 4.923 4.320 -0.001 0.000 0.254 168 K C -0.911 175.812 176.600 0.205 0.000 0.933 168 K CA -0.941 55.490 56.287 0.240 0.000 0.806 168 K CB 2.337 34.915 32.500 0.131 0.000 1.301 168 K HN 0.710 nan 8.250 nan 0.000 0.432 169 L N 3.444 124.874 121.223 0.346 0.000 2.462 169 L HA 0.156 4.496 4.340 -0.001 0.000 0.272 169 L C -0.699 176.238 176.870 0.111 0.000 1.166 169 L CA 0.817 55.817 54.840 0.267 0.000 0.880 169 L CB 0.205 42.434 42.059 0.283 0.000 1.142 169 L HN 0.434 nan 8.230 nan 0.000 0.473 170 K N 6.539 126.973 120.400 0.057 0.000 2.265 170 K HA 0.532 4.852 4.320 -0.001 0.000 0.267 170 K C -1.001 175.604 176.600 0.009 0.000 0.994 170 K CA -0.363 55.937 56.287 0.022 0.000 0.860 170 K CB 1.543 34.042 32.500 -0.002 0.000 1.099 170 K HN 0.591 nan 8.250 nan 0.000 0.448 171 I N 2.369 122.939 120.570 -0.001 0.000 2.533 171 I HA 0.215 4.385 4.170 -0.001 0.000 0.290 171 I C -1.012 175.085 176.117 -0.033 0.000 1.056 171 I CA -0.832 60.454 61.300 -0.024 0.000 1.057 171 I CB 1.569 39.554 38.000 -0.024 0.000 1.240 171 I HN 0.517 nan 8.210 nan 0.000 0.423 172 N N 7.245 125.916 118.700 -0.049 0.000 2.605 172 N HA 0.120 4.859 4.740 -0.001 0.000 0.258 172 N C 0.686 176.155 175.510 -0.068 0.000 1.156 172 N CA 0.123 53.141 53.050 -0.054 0.000 1.008 172 N CB 0.539 38.990 38.487 -0.061 0.000 1.354 172 N HN 0.598 nan 8.380 nan 0.000 0.509 173 K N 1.994 122.361 120.400 -0.055 0.000 2.103 173 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 173 K C 0.941 177.491 176.600 -0.084 0.000 1.048 173 K CA 1.211 57.463 56.287 -0.059 0.000 0.930 173 K CB 0.192 32.670 32.500 -0.036 0.000 0.716 173 K HN 0.568 nan 8.250 nan 0.000 0.444 174 E N 1.091 121.242 120.200 -0.081 0.000 2.267 174 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 174 E C 1.258 177.763 176.600 -0.158 0.000 0.998 174 E CA 0.995 57.336 56.400 -0.099 0.000 0.830 174 E CB 0.031 29.687 29.700 -0.074 0.000 0.751 174 E HN 0.268 nan 8.360 nan 0.000 0.491 175 K N 0.318 120.620 120.400 -0.163 0.000 2.417 175 K HA 0.118 4.438 4.320 -0.001 0.000 0.196 175 K C -0.540 175.879 176.600 -0.301 0.000 1.023 175 K CA -0.079 56.075 56.287 -0.221 0.000 1.122 175 K CB 1.041 33.451 32.500 -0.151 0.000 0.850 175 K HN -0.121 nan 8.250 nan 0.000 0.521 176 V N 1.430 121.187 119.914 -0.261 0.000 2.417 176 V HA 0.158 4.277 4.120 -0.001 0.000 0.291 176 V C 0.411 176.375 176.094 -0.217 0.000 1.024 176 V CA -0.581 61.590 62.300 -0.215 0.000 0.861 176 V CB 1.167 32.930 31.823 -0.099 0.000 0.985 176 V HN 0.087 nan 8.190 nan 0.000 0.436 177 F N 2.727 122.660 119.950 -0.028 0.000 2.146 177 F HA 0.118 4.644 4.527 -0.001 0.000 0.298 177 F C 1.979 177.766 175.800 -0.021 0.000 1.096 177 F CA 1.323 59.309 58.000 -0.023 0.000 1.275 177 F CB -0.458 38.527 39.000 -0.024 0.000 1.008 177 F HN 0.618 nan 8.300 nan 0.000 0.480 178 G N -0.699 108.192 108.800 0.151 0.000 2.651 178 G HA2 0.164 4.124 3.960 -0.001 0.000 0.260 178 G HA3 0.164 4.124 3.960 -0.001 0.000 0.260 178 G C -1.247 173.682 174.900 0.049 0.000 1.216 178 G CA -0.391 44.758 45.100 0.082 0.000 0.913 178 G HN 0.073 nan 8.290 nan 0.000 0.535 179 D N -0.915 119.510 120.400 0.042 0.000 2.304 179 D HA 0.320 4.959 4.640 -0.001 0.000 0.250 179 D C -0.072 176.260 176.300 0.052 0.000 1.107 179 D CA -0.168 53.856 54.000 0.041 0.000 0.885 179 D CB 0.652 41.476 40.800 0.039 0.000 1.192 179 D HN 0.132 nan 8.370 nan 0.000 0.436 180 I N 4.163 124.759 120.570 0.043 0.000 2.382 180 I HA 0.257 4.427 4.170 -0.001 0.000 0.286 180 I C -0.055 176.096 176.117 0.057 0.000 1.002 180 I CA -0.893 60.431 61.300 0.040 0.000 1.135 180 I CB 1.235 39.242 38.000 0.011 0.000 1.288 180 I HN 0.063 nan 8.210 nan 0.000 0.448 181 K N 6.216 126.664 120.400 0.080 0.000 2.221 181 K HA 0.459 4.778 4.320 -0.001 0.000 0.258 181 K C -0.560 176.044 176.600 0.007 0.000 0.944 181 K CA -0.680 55.652 56.287 0.075 0.000 0.823 181 K CB 2.012 34.619 32.500 0.179 0.000 1.113 181 K HN 0.521 nan 8.250 nan 0.000 0.431 182 E N 2.685 122.893 120.200 0.013 0.000 2.289 182 E HA 0.272 4.622 4.350 -0.001 0.000 0.278 182 E C -0.170 176.427 176.600 -0.006 0.000 1.032 182 E CA -0.336 56.062 56.400 -0.002 0.000 0.854 182 E CB 0.860 30.567 29.700 0.011 0.000 1.046 182 E HN 0.226 nan 8.360 nan 0.000 0.409 183 I N 1.960 122.512 120.570 -0.029 0.000 2.499 183 I HA 0.149 4.319 4.170 -0.001 0.000 0.288 183 I C -0.163 175.945 176.117 -0.016 0.000 1.048 183 I CA -0.488 60.796 61.300 -0.026 0.000 1.062 183 I CB 1.689 39.638 38.000 -0.084 0.000 1.238 183 I HN 0.343 nan 8.210 nan 0.000 0.426 184 S N 5.081 120.782 115.700 0.002 0.000 2.475 184 S HA 0.580 5.050 4.470 -0.001 0.000 0.298 184 S C 0.564 175.174 174.600 0.016 0.000 1.119 184 S CA -0.528 57.674 58.200 0.004 0.000 1.085 184 S CB 0.859 64.061 63.200 0.004 0.000 1.028 184 S HN 0.451 nan 8.310 nan 0.000 0.489 185 I N 2.582 123.165 120.570 0.021 0.000 4.018 185 I HA 0.550 4.720 4.170 -0.001 0.000 0.337 185 I C -0.402 175.791 176.117 0.127 0.000 1.327 185 I CA -0.365 60.952 61.300 0.027 0.000 1.100 185 I CB -0.357 37.622 38.000 -0.034 0.000 1.025 185 I HN 0.535 nan 8.210 nan 0.000 0.396 186 Y N 0.390 120.656 120.300 -0.057 0.000 2.620 186 Y HA 0.410 4.960 4.550 -0.001 0.000 0.331 186 Y C -0.886 174.992 175.900 -0.037 0.000 1.173 186 Y CA -1.642 56.427 58.100 -0.051 0.000 1.076 186 Y CB 1.025 39.446 38.460 -0.065 0.000 1.336 186 Y HN -0.080 nan 8.280 nan 0.000 0.459 187 N N 3.790 122.058 118.700 -0.719 0.000 3.052 187 N HA 0.212 4.952 4.740 -0.001 0.000 0.302 187 N C -1.416 173.827 175.510 -0.445 0.000 1.332 187 N CA 0.184 52.949 53.050 -0.475 0.000 1.129 187 N CB -0.346 37.898 38.487 -0.404 0.000 1.436 187 N HN 0.580 nan 8.380 nan 0.000 0.536 188 K N -1.361 118.885 120.400 -0.257 0.000 2.622 188 K HA 0.307 4.626 4.320 -0.001 0.000 0.273 188 K C -0.691 175.935 176.600 0.044 0.000 0.957 188 K CA -0.780 55.464 56.287 -0.073 0.000 0.861 188 K CB 0.491 32.986 32.500 -0.008 0.000 1.405 188 K HN 0.093 nan 8.250 nan 0.000 0.406 189 G N 3.862 112.675 108.800 0.020 0.000 2.299 189 G HA2 0.316 4.275 3.960 -0.001 0.000 0.256 189 G HA3 0.316 4.275 3.960 -0.001 0.000 0.256 189 G C -0.340 174.550 174.900 -0.015 0.000 1.259 189 G CA -0.081 45.022 45.100 0.004 0.000 0.943 189 G HN 0.372 nan 8.290 nan 0.000 0.479 190 L N 2.435 123.617 121.223 -0.069 0.000 2.332 190 L HA 0.498 4.838 4.340 -0.001 0.000 0.269 190 L C 0.541 177.222 176.870 -0.316 0.000 1.016 190 L CA -1.357 53.386 54.840 -0.162 0.000 0.809 190 L CB 1.641 43.605 42.059 -0.158 0.000 1.280 190 L HN 0.270 nan 8.230 nan 0.000 0.447 191 M N 0.484 119.770 119.600 -0.524 0.000 2.241 191 M HA 0.156 4.636 4.480 -0.001 0.000 0.335 191 M C 1.114 176.927 176.300 -0.812 0.000 1.122 191 M CA -0.030 54.738 55.300 -0.887 0.000 1.164 191 M CB 0.790 32.349 32.600 -1.734 0.000 1.459 191 M HN 0.829 nan 8.290 nan 0.000 0.461 192 A N 2.237 124.645 122.820 -0.688 0.000 1.940 192 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 192 A C 1.743 179.164 177.584 -0.272 0.000 1.176 192 A CA 2.056 53.856 52.037 -0.395 0.000 0.631 192 A CB -0.916 17.925 19.000 -0.264 0.000 0.814 192 A HN 0.997 nan 8.150 nan 0.000 0.446 193 W N -0.456 120.767 121.300 -0.128 0.000 2.388 193 W HA -0.004 4.656 4.660 -0.001 0.000 0.294 193 W C 1.643 178.079 176.519 -0.138 0.000 1.212 193 W CA 1.413 58.680 57.345 -0.130 0.000 1.271 193 W CB -1.378 28.007 29.460 -0.125 0.000 1.126 193 W HN 0.071 nan 8.180 nan 0.000 0.535 194 T N 1.709 116.098 114.554 -0.275 0.000 2.746 194 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 194 T C 1.935 176.524 174.700 -0.186 0.000 1.039 194 T CA 2.254 64.256 62.100 -0.163 0.000 1.142 194 T CB -0.723 67.981 68.868 -0.273 0.000 0.866 194 T HN 0.079 nan 8.240 nan 0.000 0.444 195 V N 0.969 120.744 119.914 -0.232 0.000 2.295 195 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 195 V C 2.867 178.831 176.094 -0.217 0.000 1.049 195 V CA 1.291 63.467 62.300 -0.206 0.000 1.024 195 V CB -0.983 30.722 31.823 -0.196 0.000 0.648 195 V HN 0.589 nan 8.190 nan 0.000 0.447 196 C N 1.042 120.228 119.300 -0.189 0.000 2.413 196 C HA -0.109 4.350 4.460 -0.001 0.000 0.276 196 C C 2.990 177.786 174.990 -0.324 0.000 1.236 196 C CA 1.019 59.915 59.018 -0.205 0.000 1.735 196 C CB -1.719 25.950 27.740 -0.118 0.000 2.031 196 C HN 0.691 nan 8.230 nan 0.000 0.474 197 G N 0.203 108.809 108.800 -0.324 0.000 2.418 197 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 197 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 197 G C 1.484 175.919 174.900 -0.776 0.000 1.158 197 G CA 0.815 45.532 45.100 -0.638 0.000 0.771 197 G HN 0.548 nan 8.290 nan 0.000 0.545 198 I N 0.454 120.810 120.570 -0.356 0.000 2.179 198 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 198 I C 2.688 178.637 176.117 -0.281 0.000 1.088 198 I CA 0.789 61.953 61.300 -0.226 0.000 1.357 198 I CB -0.188 37.708 38.000 -0.174 0.000 1.051 198 I HN 0.162 nan 8.210 nan 0.000 0.409 199 I N 0.027 120.378 120.570 -0.364 0.000 2.127 199 I HA -0.376 3.794 4.170 -0.001 0.000 0.241 199 I C 2.727 178.557 176.117 -0.478 0.000 1.075 199 I CA 1.429 62.442 61.300 -0.478 0.000 1.334 199 I CB -0.483 37.148 38.000 -0.616 0.000 1.040 199 I HN 0.361 nan 8.210 nan 0.000 0.405 200 C N 0.117 119.118 119.300 -0.499 0.000 2.413 200 C HA -0.210 4.250 4.460 -0.001 0.000 0.276 200 C C 2.769 177.648 174.990 -0.186 0.000 1.248 200 C CA 0.724 59.500 59.018 -0.404 0.000 1.742 200 C CB -1.125 26.349 27.740 -0.445 0.000 2.017 200 C HN 0.470 nan 8.230 nan 0.000 0.481 201 Y N 0.557 120.841 120.300 -0.028 0.000 2.337 201 Y HA -0.046 4.503 4.550 -0.001 0.000 0.293 201 Y C 2.718 178.716 175.900 0.162 0.000 1.123 201 Y CA 0.820 59.006 58.100 0.144 0.000 1.201 201 Y CB -1.409 37.137 38.460 0.143 0.000 1.011 201 Y HN 0.211 nan 8.280 nan 0.000 0.545 202 S N 0.317 116.082 115.700 0.108 0.000 2.383 202 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 202 S C 2.000 176.597 174.600 -0.004 0.000 1.030 202 S CA 1.182 59.413 58.200 0.053 0.000 1.002 202 S CB -0.574 62.591 63.200 -0.057 0.000 0.829 202 S HN 0.398 nan 8.310 nan 0.000 0.467 203 L N 0.585 121.726 121.223 -0.136 0.000 2.376 203 L HA 0.025 4.365 4.340 -0.001 0.000 0.219 203 L C 1.830 178.611 176.870 -0.148 0.000 1.133 203 L CA 0.702 55.410 54.840 -0.219 0.000 0.816 203 L CB -0.274 41.516 42.059 -0.449 0.000 0.933 203 L HN 0.240 nan 8.230 nan 0.000 0.449 204 S N -1.492 114.086 115.700 -0.204 0.000 2.505 204 S HA 0.285 4.754 4.470 -0.001 0.000 0.216 204 S C 0.140 174.245 174.600 -0.825 0.000 1.018 204 S CA -0.076 57.786 58.200 -0.564 0.000 0.911 204 S CB 0.360 63.047 63.200 -0.855 0.000 0.818 204 S HN 0.106 nan 8.310 nan 0.000 0.497 205 F N 0.000 119.980 119.950 0.051 0.000 2.286 205 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 205 F CA 0.000 58.028 58.000 0.047 0.000 1.383 205 F CB 0.000 39.023 39.000 0.038 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574