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 1yar_1_F DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.591 174.700 -0.182 0.000 1.109 13 T CA 0.000 62.022 62.100 -0.129 0.000 1.349 13 T CB 0.000 68.787 68.868 -0.135 0.000 0.612 14 V N -0.171 119.640 119.914 -0.171 0.000 3.141 14 V HA 0.934 5.054 4.120 0.000 0.000 0.312 14 V C -0.948 175.030 176.094 -0.194 0.000 1.157 14 V CA -1.382 60.815 62.300 -0.171 0.000 1.041 14 V CB 1.552 33.355 31.823 -0.034 0.000 1.071 14 V HN 0.550 nan 8.190 nan 0.000 0.441 15 F N 2.248 122.190 119.950 -0.013 0.000 2.412 15 F HA 0.609 5.136 4.527 0.000 0.000 0.348 15 F C 1.315 177.136 175.800 0.034 0.000 1.102 15 F CA 0.546 58.542 58.000 -0.007 0.000 1.196 15 F CB 1.455 40.444 39.000 -0.018 0.000 1.144 15 F HN 0.859 nan 8.300 nan 0.000 0.541 16 S N 3.052 118.909 115.700 0.263 0.000 2.614 16 S HA 0.295 4.765 4.470 0.000 0.000 0.265 16 S C -1.861 172.855 174.600 0.192 0.000 1.303 16 S CA -1.086 57.265 58.200 0.251 0.000 1.000 16 S CB 1.135 64.581 63.200 0.409 0.000 0.935 16 S HN 0.400 nan 8.310 nan 0.000 0.551 17 P HA -0.052 nan 4.420 nan 0.000 0.218 17 P C 0.269 177.613 177.300 0.074 0.000 1.146 17 P CA 1.142 64.294 63.100 0.087 0.000 0.813 17 P CB -0.069 31.673 31.700 0.070 0.000 0.778 18 D N -1.950 118.513 120.400 0.105 0.000 2.336 18 D HA 0.150 4.790 4.640 0.000 0.000 0.229 18 D C 1.401 177.735 176.300 0.057 0.000 1.061 18 D CA 0.785 54.830 54.000 0.074 0.000 0.875 18 D CB -0.570 40.285 40.800 0.092 0.000 0.904 18 D HN 0.108 nan 8.370 nan 0.000 0.525 19 G N 1.151 110.006 108.800 0.091 0.000 2.137 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.237 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.237 19 G C 0.285 175.324 174.900 0.231 0.000 1.002 19 G CA -0.267 44.913 45.100 0.135 0.000 0.702 19 G HN 0.301 nan 8.290 nan 0.000 0.515 20 R N -0.893 119.659 120.500 0.086 0.000 2.598 20 R HA 0.702 5.042 4.340 0.000 0.000 0.279 20 R C 0.263 176.416 176.300 -0.246 0.000 0.984 20 R CA -0.789 55.204 56.100 -0.178 0.000 0.999 20 R CB 1.026 31.004 30.300 -0.536 0.000 1.114 20 R HN 0.173 nan 8.270 nan 0.000 0.493 21 L N 3.420 124.419 121.223 -0.372 0.000 2.321 21 L HA 0.260 4.600 4.340 0.000 0.000 0.272 21 L C 0.333 176.950 176.870 -0.422 0.000 1.050 21 L CA -0.302 54.315 54.840 -0.372 0.000 0.893 21 L CB 0.439 42.284 42.059 -0.358 0.000 1.272 21 L HN 0.673 nan 8.230 nan 0.000 0.435 22 F N 0.315 120.081 119.950 -0.307 0.000 2.171 22 F HA -0.190 4.337 4.527 0.000 0.000 0.300 22 F C 2.459 177.752 175.800 -0.844 0.000 1.090 22 F CA 1.213 58.863 58.000 -0.584 0.000 1.293 22 F CB -0.042 38.587 39.000 -0.617 0.000 1.013 22 F HN 0.554 nan 8.300 nan 0.000 0.486 23 Q N 0.009 119.597 119.800 -0.354 0.000 2.170 23 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 23 Q C 2.571 178.509 176.000 -0.103 0.000 0.976 23 Q CA 1.260 56.944 55.803 -0.197 0.000 0.858 23 Q CB -0.691 28.006 28.738 -0.068 0.000 0.907 23 Q HN 0.323 nan 8.270 nan 0.000 0.433 24 V N 1.072 120.902 119.914 -0.140 0.000 2.379 24 V HA -0.211 3.909 4.120 0.000 0.000 0.245 24 V C 2.088 178.153 176.094 -0.048 0.000 1.044 24 V CA 1.620 63.875 62.300 -0.075 0.000 1.036 24 V CB -0.469 31.295 31.823 -0.099 0.000 0.664 24 V HN 0.360 nan 8.190 nan 0.000 0.453 25 E N -0.693 119.434 120.200 -0.121 0.000 2.118 25 E HA -0.225 4.125 4.350 0.000 0.000 0.195 25 E C 2.144 178.861 176.600 0.195 0.000 0.992 25 E CA 1.733 58.123 56.400 -0.017 0.000 0.804 25 E CB -0.260 29.381 29.700 -0.098 0.000 0.741 25 E HN 0.745 nan 8.360 nan 0.000 0.458 26 Y N 0.402 120.749 120.300 0.077 0.000 2.200 26 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 26 Y C 2.667 178.594 175.900 0.045 0.000 1.137 26 Y CA 0.011 58.153 58.100 0.071 0.000 1.163 26 Y CB -0.148 38.358 38.460 0.077 0.000 0.988 26 Y HN 0.089 nan 8.280 nan 0.000 0.518 27 A N 0.908 123.843 122.820 0.191 0.000 1.908 27 A HA -0.236 4.084 4.320 0.000 0.000 0.218 27 A C 2.131 179.774 177.584 0.097 0.000 1.181 27 A CA 1.617 53.725 52.037 0.118 0.000 0.627 27 A CB -0.646 18.406 19.000 0.087 0.000 0.818 27 A HN 0.399 nan 8.150 nan 0.000 0.445 28 R N -0.595 119.961 120.500 0.094 0.000 2.152 28 R HA -0.107 4.233 4.340 0.000 0.000 0.232 28 R C 1.848 178.193 176.300 0.075 0.000 1.117 28 R CA 1.203 57.347 56.100 0.073 0.000 0.981 28 R CB -0.190 30.147 30.300 0.062 0.000 0.870 28 R HN 0.520 nan 8.270 nan 0.000 0.451 29 E N 0.437 120.697 120.200 0.100 0.000 2.153 29 E HA -0.138 4.212 4.350 0.000 0.000 0.194 29 E C 1.914 178.542 176.600 0.047 0.000 0.988 29 E CA 1.187 57.631 56.400 0.073 0.000 0.811 29 E CB -0.125 29.620 29.700 0.075 0.000 0.746 29 E HN 0.334 nan 8.360 nan 0.000 0.466 30 A N 0.999 123.850 122.820 0.052 0.000 1.898 30 A HA -0.118 4.202 4.320 0.000 0.000 0.216 30 A C 2.606 180.206 177.584 0.027 0.000 1.181 30 A CA 1.260 53.319 52.037 0.036 0.000 0.620 30 A CB -0.622 18.403 19.000 0.042 0.000 0.819 30 A HN 0.132 nan 8.150 nan 0.000 0.442 31 V N 0.358 120.292 119.914 0.032 0.000 2.332 31 V HA -0.292 3.828 4.120 0.000 0.000 0.248 31 V C 2.339 178.440 176.094 0.011 0.000 1.055 31 V CA 2.327 64.640 62.300 0.020 0.000 1.038 31 V CB -0.719 31.119 31.823 0.025 0.000 0.651 31 V HN 0.545 nan 8.190 nan 0.000 0.450 32 K N -0.053 120.358 120.400 0.018 0.000 2.281 32 K HA -0.176 4.144 4.320 0.000 0.000 0.203 32 K C 1.938 178.541 176.600 0.004 0.000 1.046 32 K CA 1.157 57.450 56.287 0.012 0.000 0.938 32 K CB -0.151 32.361 32.500 0.020 0.000 0.737 32 K HN 0.465 nan 8.250 nan 0.000 0.458 33 K N 0.233 120.636 120.400 0.005 0.000 2.426 33 K HA 0.040 4.360 4.320 0.000 0.000 0.193 33 K C 0.967 177.563 176.600 -0.006 0.000 1.028 33 K CA -0.035 56.252 56.287 -0.001 0.000 1.047 33 K CB 0.564 33.065 32.500 0.001 0.000 0.821 33 K HN 0.097 nan 8.250 nan 0.000 0.513 34 G N 0.513 109.308 108.800 -0.008 0.000 2.606 34 G HA2 0.045 4.005 3.960 0.000 0.000 0.252 34 G HA3 0.045 4.005 3.960 0.000 0.000 0.252 34 G C -0.364 174.523 174.900 -0.022 0.000 1.206 34 G CA -0.502 44.588 45.100 -0.016 0.000 0.861 34 G HN 0.012 nan 8.290 nan 0.000 0.561 35 S N -0.627 115.056 115.700 -0.028 0.000 2.568 35 S HA 0.249 4.719 4.470 0.000 0.000 0.282 35 S C 0.838 175.413 174.600 -0.042 0.000 1.338 35 S CA -0.124 58.056 58.200 -0.034 0.000 1.045 35 S CB 0.331 63.509 63.200 -0.036 0.000 0.873 35 S HN 0.618 nan 8.310 nan 0.000 0.516 36 T N 3.588 118.114 114.554 -0.046 0.000 2.901 36 T HA 0.518 4.868 4.350 0.000 0.000 0.301 36 T C 0.059 174.719 174.700 -0.067 0.000 1.012 36 T CA -0.256 61.811 62.100 -0.055 0.000 1.135 36 T CB 0.755 69.589 68.868 -0.057 0.000 0.936 36 T HN 0.698 nan 8.240 nan 0.000 0.539 37 A N 2.872 125.648 122.820 -0.074 0.000 2.498 37 A HA 0.872 5.192 4.320 0.000 0.000 0.298 37 A C -1.177 176.352 177.584 -0.092 0.000 1.075 37 A CA -0.975 51.012 52.037 -0.084 0.000 0.714 37 A CB 1.195 20.144 19.000 -0.085 0.000 1.299 37 A HN 0.821 nan 8.150 nan 0.000 0.407 38 L N -1.301 119.865 121.223 -0.093 0.000 2.415 38 L HA 1.043 5.383 4.340 0.000 0.000 0.256 38 L C -0.110 176.713 176.870 -0.078 0.000 1.010 38 L CA -0.369 54.413 54.840 -0.097 0.000 0.826 38 L CB 1.657 43.659 42.059 -0.095 0.000 1.405 38 L HN 1.076 nan 8.230 nan 0.000 0.410 39 G N 1.221 109.975 108.800 -0.077 0.000 2.563 39 G HA2 0.796 4.756 3.960 0.000 0.000 0.302 39 G HA3 0.796 4.756 3.960 0.000 0.000 0.302 39 G C -1.241 173.646 174.900 -0.023 0.000 1.301 39 G CA -0.654 44.430 45.100 -0.027 0.000 0.965 39 G HN 1.153 nan 8.290 nan 0.000 0.480 40 M N 0.026 119.660 119.600 0.056 0.000 2.465 40 M HA 0.604 5.084 4.480 0.000 0.000 0.284 40 M C -1.634 174.791 176.300 0.209 0.000 1.212 40 M CA -0.963 54.394 55.300 0.096 0.000 0.910 40 M CB 2.350 35.053 32.600 0.171 0.000 1.725 40 M HN 0.270 nan 8.290 nan 0.000 0.477 41 K N 2.533 123.046 120.400 0.187 0.000 2.144 41 K HA 0.704 5.024 4.320 0.000 0.000 0.270 41 K C -1.137 175.646 176.600 0.305 0.000 1.005 41 K CA -0.265 56.106 56.287 0.140 0.000 0.932 41 K CB 1.111 33.643 32.500 0.054 0.000 1.021 41 K HN 0.624 nan 8.250 nan 0.000 0.462 42 F N -1.322 118.690 119.950 0.103 0.000 2.849 42 F HA 0.628 5.155 4.527 0.000 0.000 0.341 42 F C -0.646 175.179 175.800 0.041 0.000 1.185 42 F CA -1.719 56.322 58.000 0.068 0.000 1.007 42 F CB 0.226 39.258 39.000 0.053 0.000 1.454 42 F HN 0.418 nan 8.300 nan 0.000 0.518 43 A N 1.452 124.425 122.820 0.256 0.000 2.532 43 A HA 0.135 4.455 4.320 0.000 0.000 0.269 43 A C 0.283 177.836 177.584 -0.053 0.000 1.079 43 A CA 0.705 52.806 52.037 0.107 0.000 0.800 43 A CB -2.068 17.035 19.000 0.172 0.000 1.000 43 A HN 0.945 nan 8.150 nan 0.000 0.522 44 N N 0.100 118.720 118.700 -0.132 0.000 2.708 44 N HA -0.176 4.564 4.740 0.000 0.000 0.249 44 N C 0.279 175.591 175.510 -0.331 0.000 1.097 44 N CA 1.347 54.298 53.050 -0.165 0.000 0.710 44 N CB -0.972 37.478 38.487 -0.062 0.000 1.032 44 N HN 1.342 nan 8.380 nan 0.000 0.551 45 G N -2.026 106.368 108.800 -0.677 0.000 2.548 45 G HA2 0.660 4.620 3.960 0.000 0.000 0.301 45 G HA3 0.660 4.620 3.960 0.000 0.000 0.301 45 G C -1.844 172.446 174.900 -1.018 0.000 1.349 45 G CA -0.079 44.457 45.100 -0.940 0.000 0.792 45 G HN 0.417 nan 8.290 nan 0.000 0.481 46 V N -0.272 119.290 119.914 -0.587 0.000 3.012 46 V HA 0.807 4.928 4.120 0.000 0.000 0.307 46 V C -1.431 174.795 176.094 0.220 0.000 1.166 46 V CA -0.585 61.642 62.300 -0.121 0.000 0.974 46 V CB 1.856 33.658 31.823 -0.036 0.000 1.040 46 V HN 1.426 nan 8.190 nan 0.000 0.428 47 L N 4.406 125.828 121.223 0.333 0.000 2.327 47 L HA 0.880 5.220 4.340 0.000 0.000 0.258 47 L C -1.456 175.495 176.870 0.134 0.000 1.024 47 L CA -0.726 54.269 54.840 0.259 0.000 0.825 47 L CB 2.046 44.215 42.059 0.183 0.000 1.386 47 L HN 0.539 nan 8.230 nan 0.000 0.417 48 L N 1.947 123.212 121.223 0.070 0.000 2.408 48 L HA 0.666 5.006 4.340 0.000 0.000 0.268 48 L C -1.016 175.801 176.870 -0.088 0.000 0.986 48 L CA -0.419 54.419 54.840 -0.003 0.000 0.820 48 L CB 2.247 44.309 42.059 0.005 0.000 1.303 48 L HN 0.590 nan 8.230 nan 0.000 0.411 49 I N 1.444 121.951 120.570 -0.106 0.000 2.545 49 I HA 0.426 4.596 4.170 0.000 0.000 0.292 49 I C -0.386 175.666 176.117 -0.108 0.000 1.040 49 I CA -0.332 60.886 61.300 -0.137 0.000 1.068 49 I CB 2.252 40.153 38.000 -0.165 0.000 1.251 49 I HN 0.456 nan 8.210 nan 0.000 0.424 50 S N 3.809 119.448 115.700 -0.101 0.000 2.561 50 S HA 0.341 4.811 4.470 0.000 0.000 0.303 50 S C -0.909 173.647 174.600 -0.073 0.000 1.110 50 S CA -0.641 57.508 58.200 -0.084 0.000 1.034 50 S CB 1.239 64.392 63.200 -0.079 0.000 1.010 50 S HN 0.613 nan 8.310 nan 0.000 0.482 51 D N 2.671 123.030 120.400 -0.068 0.000 2.358 51 D HA 0.433 5.073 4.640 0.000 0.000 0.244 51 D C -0.683 175.589 176.300 -0.047 0.000 1.163 51 D CA 0.174 54.140 54.000 -0.055 0.000 0.945 51 D CB 0.686 41.453 40.800 -0.055 0.000 1.152 51 D HN 0.523 nan 8.370 nan 0.000 0.451 52 K N 0.961 121.339 120.400 -0.037 0.000 2.464 52 K HA 0.380 4.700 4.320 0.000 0.000 0.253 52 K C -0.711 175.874 176.600 -0.025 0.000 0.933 52 K CA -0.789 55.479 56.287 -0.031 0.000 0.801 52 K CB 1.855 34.339 32.500 -0.027 0.000 1.271 52 K HN 0.056 nan 8.250 nan 0.000 0.430 53 K N 1.793 122.180 120.400 -0.023 0.000 2.220 53 K HA 0.158 4.478 4.320 0.000 0.000 0.283 53 K C -0.682 175.909 176.600 -0.015 0.000 1.098 53 K CA -0.357 55.919 56.287 -0.018 0.000 0.928 53 K CB 0.452 32.943 32.500 -0.016 0.000 1.214 53 K HN 0.276 nan 8.250 nan 0.000 0.442 54 V N 4.296 124.202 119.914 -0.013 0.000 2.370 54 V HA 0.093 4.213 4.120 0.000 0.000 0.257 54 V C 0.630 176.718 176.094 -0.009 0.000 1.064 54 V CA -0.178 62.116 62.300 -0.010 0.000 0.975 54 V CB 0.376 32.194 31.823 -0.009 0.000 1.067 54 V HN 0.519 nan 8.190 nan 0.000 0.485 55 R N 3.530 124.025 120.500 -0.008 0.000 2.989 55 R HA 0.534 4.874 4.340 0.000 0.000 0.340 55 R C -0.455 175.841 176.300 -0.006 0.000 1.205 55 R CA -0.261 55.835 56.100 -0.007 0.000 1.235 55 R CB 0.043 30.339 30.300 -0.007 0.000 1.394 55 R HN 0.775 nan 8.270 nan 0.000 0.598 56 S N -0.428 115.269 115.700 -0.005 0.000 3.002 56 S HA -0.001 4.469 4.470 0.000 0.000 0.258 56 S C 0.386 174.984 174.600 -0.003 0.000 0.646 56 S CA -0.261 57.937 58.200 -0.004 0.000 0.732 56 S CB 0.044 63.241 63.200 -0.004 0.000 0.923 56 S HN 0.608 nan 8.310 nan 0.000 0.605 57 R N 3.952 124.450 120.500 -0.003 0.000 2.285 57 R HA 0.129 4.469 4.340 0.000 0.000 0.213 57 R C 1.319 177.618 176.300 -0.002 0.000 1.068 57 R CA 1.269 57.368 56.100 -0.002 0.000 1.004 57 R CB -0.482 29.817 30.300 -0.002 0.000 0.873 57 R HN 0.603 nan 8.270 nan 0.000 0.467 58 L N 0.766 121.988 121.223 -0.002 0.000 2.492 58 L HA 0.152 4.492 4.340 0.000 0.000 0.223 58 L C 0.925 177.794 176.870 -0.002 0.000 1.132 58 L CA -0.045 54.794 54.840 -0.002 0.000 0.850 58 L CB -0.175 41.883 42.059 -0.002 0.000 0.966 58 L HN 0.160 nan 8.230 nan 0.000 0.454 59 I N 1.116 121.684 120.570 -0.003 0.000 2.692 59 I HA -0.025 4.145 4.170 0.000 0.000 0.284 59 I C 0.674 176.789 176.117 -0.003 0.000 1.159 59 I CA 0.233 61.531 61.300 -0.003 0.000 1.423 59 I CB 0.601 38.598 38.000 -0.005 0.000 1.380 59 I HN 0.110 nan 8.210 nan 0.000 0.580 60 E N 6.566 126.764 120.200 -0.003 0.000 2.129 60 E HA -0.007 4.343 4.350 0.000 0.000 0.283 60 E C 1.006 177.604 176.600 -0.003 0.000 1.080 60 E CA -0.204 56.195 56.400 -0.002 0.000 0.867 60 E CB 0.962 30.661 29.700 -0.002 0.000 1.056 60 E HN 0.461 nan 8.360 nan 0.000 0.404 61 Q N 3.987 123.786 119.800 -0.003 0.000 2.245 61 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 61 Q C 0.653 176.651 176.000 -0.004 0.000 0.955 61 Q CA 0.966 56.767 55.803 -0.004 0.000 0.870 61 Q CB -0.102 28.634 28.738 -0.002 0.000 0.945 61 Q HN 0.371 nan 8.270 nan 0.000 0.461 62 N N 0.827 119.526 118.700 -0.001 0.000 2.626 62 N HA -0.041 4.699 4.740 0.000 0.000 0.193 62 N C 0.043 175.551 175.510 -0.004 0.000 1.213 62 N CA 0.488 53.538 53.050 -0.000 0.000 0.914 62 N CB 0.190 38.679 38.487 0.002 0.000 0.994 62 N HN 0.109 nan 8.380 nan 0.000 0.447 63 S N -0.331 115.365 115.700 -0.007 0.000 2.661 63 S HA 0.538 5.008 4.470 0.000 0.000 0.285 63 S C -0.364 174.228 174.600 -0.013 0.000 1.138 63 S CA -0.710 57.484 58.200 -0.009 0.000 0.855 63 S CB 0.629 63.825 63.200 -0.006 0.000 1.136 63 S HN 0.043 nan 8.310 nan 0.000 0.484 64 I N 1.664 122.225 120.570 -0.014 0.000 6.347 64 I HA -0.168 4.002 4.170 0.000 0.000 0.126 64 I C 0.134 176.237 176.117 -0.025 0.000 1.576 64 I CA 0.729 62.018 61.300 -0.018 0.000 2.463 64 I CB -1.178 36.814 38.000 -0.014 0.000 2.990 64 I HN 0.515 nan 8.210 nan 0.000 0.281 65 E N 3.631 123.813 120.200 -0.030 0.000 2.398 65 E HA 0.066 4.416 4.350 0.000 0.000 0.263 65 E C 1.222 177.792 176.600 -0.050 0.000 1.046 65 E CA -0.356 56.021 56.400 -0.038 0.000 0.908 65 E CB 0.724 30.400 29.700 -0.040 0.000 0.963 65 E HN 0.327 nan 8.360 nan 0.000 0.431 66 K N 1.178 121.545 120.400 -0.055 0.000 2.103 66 K HA 0.040 4.361 4.320 0.000 0.000 0.204 66 K C 0.959 177.504 176.600 -0.092 0.000 1.052 66 K CA 0.706 56.952 56.287 -0.069 0.000 0.945 66 K CB 0.042 32.503 32.500 -0.066 0.000 0.722 66 K HN 0.483 nan 8.250 nan 0.000 0.443 67 I N 2.361 122.875 120.570 -0.093 0.000 2.352 67 I HA 0.052 4.222 4.170 0.000 0.000 0.290 67 I C -0.309 175.731 176.117 -0.128 0.000 1.036 67 I CA -0.061 61.165 61.300 -0.123 0.000 1.336 67 I CB 0.898 38.828 38.000 -0.118 0.000 1.407 67 I HN 0.007 nan 8.210 nan 0.000 0.497 68 Q N 6.041 125.748 119.800 -0.155 0.000 2.337 68 Q HA 0.524 4.864 4.340 0.000 0.000 0.270 68 Q C -1.087 174.811 176.000 -0.170 0.000 1.043 68 Q CA -0.707 55.014 55.803 -0.136 0.000 0.794 68 Q CB 3.032 31.708 28.738 -0.103 0.000 1.281 68 Q HN 0.554 nan 8.270 nan 0.000 0.446 69 L N 3.491 124.618 121.223 -0.161 0.000 2.410 69 L HA 0.059 4.399 4.340 0.000 0.000 0.273 69 L C 0.622 177.448 176.870 -0.074 0.000 1.152 69 L CA -0.156 54.584 54.840 -0.167 0.000 0.855 69 L CB 0.356 42.335 42.059 -0.133 0.000 1.129 69 L HN 0.697 nan 8.230 nan 0.000 0.463 70 I N 1.073 121.625 120.570 -0.030 0.000 2.556 70 I HA 0.020 4.190 4.170 0.000 0.000 0.251 70 I C 0.763 176.905 176.117 0.043 0.000 1.105 70 I CA 1.003 62.328 61.300 0.041 0.000 1.436 70 I CB -0.855 37.223 38.000 0.130 0.000 1.139 70 I HN 0.705 nan 8.210 nan 0.000 0.438 71 D N -1.431 119.005 120.400 0.059 0.000 2.958 71 D HA 0.096 4.736 4.640 0.000 0.000 0.306 71 D C 0.320 176.633 176.300 0.022 0.000 1.226 71 D CA -0.413 53.618 54.000 0.052 0.000 1.032 71 D CB 0.193 41.054 40.800 0.101 0.000 1.400 71 D HN -0.284 nan 8.370 nan 0.000 0.587 72 D N -1.555 118.808 120.400 -0.061 0.000 2.310 72 D HA -0.043 4.597 4.640 0.000 0.000 0.212 72 D C 0.463 176.556 176.300 -0.345 0.000 0.965 72 D CA 1.103 54.938 54.000 -0.275 0.000 0.879 72 D CB -0.022 40.469 40.800 -0.516 0.000 0.921 72 D HN 0.383 nan 8.370 nan 0.000 0.510 73 Y N -0.863 119.571 120.300 0.224 0.000 2.500 73 Y HA 0.266 4.816 4.550 0.000 0.000 0.246 73 Y C 0.063 176.172 175.900 0.348 0.000 1.146 73 Y CA -0.313 57.925 58.100 0.231 0.000 1.230 73 Y CB 1.258 39.786 38.460 0.114 0.000 1.214 73 Y HN -0.322 nan 8.280 nan 0.000 0.526 74 V N 0.296 120.483 119.914 0.456 0.000 2.777 74 V HA 0.835 4.955 4.120 0.000 0.000 0.306 74 V C -0.568 175.598 176.094 0.120 0.000 1.112 74 V CA -1.151 61.376 62.300 0.379 0.000 0.917 74 V CB 1.400 33.391 31.823 0.279 0.000 1.018 74 V HN 0.074 nan 8.190 nan 0.000 0.426 75 A N 3.100 125.923 122.820 0.005 0.000 2.479 75 A HA 1.082 5.402 4.320 0.000 0.000 0.296 75 A C -0.528 176.977 177.584 -0.132 0.000 1.121 75 A CA -0.220 51.661 52.037 -0.261 0.000 0.743 75 A CB 2.116 20.646 19.000 -0.785 0.000 1.323 75 A HN 1.765 nan 8.150 nan 0.000 0.415 76 A N -0.229 122.445 122.820 -0.243 0.000 2.454 76 A HA 0.831 5.151 4.320 0.000 0.000 0.302 76 A C -0.517 176.888 177.584 -0.297 0.000 1.079 76 A CA -0.047 51.746 52.037 -0.407 0.000 0.731 76 A CB 1.381 19.938 19.000 -0.739 0.000 1.299 76 A HN 2.263 nan 8.150 nan 0.000 0.413 77 V N -0.928 118.815 119.914 -0.285 0.000 2.914 77 V HA 0.967 5.087 4.120 0.000 0.000 0.314 77 V C -0.202 175.771 176.094 -0.202 0.000 1.084 77 V CA 0.029 62.210 62.300 -0.198 0.000 0.963 77 V CB 1.318 33.057 31.823 -0.141 0.000 1.025 77 V HN 1.472 nan 8.190 nan 0.000 0.432 78 T N -0.137 114.329 114.554 -0.147 0.000 2.916 78 T HA 0.812 5.162 4.350 0.000 0.000 0.292 78 T C -0.369 174.285 174.700 -0.077 0.000 1.064 78 T CA -0.452 61.578 62.100 -0.117 0.000 1.011 78 T CB 1.755 70.559 68.868 -0.106 0.000 1.152 78 T HN 1.416 nan 8.240 nan 0.000 0.510 79 S N -0.268 115.399 115.700 -0.056 0.000 2.548 79 S HA 0.824 5.294 4.470 0.000 0.000 0.276 79 S C 0.062 174.651 174.600 -0.017 0.000 1.129 79 S CA 0.612 58.790 58.200 -0.036 0.000 0.931 79 S CB 0.764 63.943 63.200 -0.034 0.000 1.068 79 S HN 2.119 nan 8.310 nan 0.000 0.480 80 G N 2.767 111.562 108.800 -0.009 0.000 2.297 80 G HA2 -0.013 3.947 3.960 0.000 0.000 0.209 80 G HA3 -0.013 3.947 3.960 0.000 0.000 0.209 80 G C -1.391 173.514 174.900 0.009 0.000 1.267 80 G CA -0.661 44.443 45.100 0.007 0.000 1.127 80 G HN 0.967 nan 8.290 nan 0.000 0.498 81 L N 1.077 122.313 121.223 0.022 0.000 2.534 81 L HA 0.199 4.539 4.340 0.000 0.000 0.271 81 L C 2.041 178.922 176.870 0.019 0.000 1.178 81 L CA 0.026 54.880 54.840 0.022 0.000 0.907 81 L CB 1.039 43.119 42.059 0.034 0.000 1.164 81 L HN 0.504 nan 8.230 nan 0.000 0.482 82 V N 4.370 124.289 119.914 0.009 0.000 2.548 82 V HA -0.207 3.913 4.120 0.000 0.000 0.249 82 V C 2.245 178.346 176.094 0.010 0.000 1.055 82 V CA 2.066 64.368 62.300 0.002 0.000 1.065 82 V CB 0.271 32.092 31.823 -0.004 0.000 0.681 82 V HN 0.997 nan 8.190 nan 0.000 0.462 83 A N -0.408 122.423 122.820 0.018 0.000 1.898 83 A HA -0.197 4.123 4.320 0.000 0.000 0.216 83 A C 1.898 179.510 177.584 0.046 0.000 1.181 83 A CA 1.894 53.947 52.037 0.026 0.000 0.620 83 A CB -0.729 18.285 19.000 0.024 0.000 0.819 83 A HN 0.577 nan 8.150 nan 0.000 0.442 84 D N 0.270 120.709 120.400 0.066 0.000 2.104 84 D HA -0.092 4.548 4.640 0.000 0.000 0.194 84 D C 2.216 178.566 176.300 0.083 0.000 0.994 84 D CA 1.682 55.763 54.000 0.134 0.000 0.830 84 D CB -0.436 40.467 40.800 0.172 0.000 0.959 84 D HN 0.417 nan 8.370 nan 0.000 0.452 85 A N 0.635 123.474 122.820 0.031 0.000 1.908 85 A HA -0.221 4.099 4.320 0.000 0.000 0.218 85 A C 2.167 179.739 177.584 -0.020 0.000 1.181 85 A CA 1.799 53.825 52.037 -0.017 0.000 0.627 85 A CB -0.551 18.432 19.000 -0.028 0.000 0.818 85 A HN 0.156 nan 8.150 nan 0.000 0.445 86 R N -0.325 120.175 120.500 0.000 0.000 2.073 86 R HA -0.110 4.230 4.340 0.000 0.000 0.234 86 R C 1.925 178.237 176.300 0.021 0.000 1.134 86 R CA 1.836 57.939 56.100 0.005 0.000 0.952 86 R CB -0.481 29.825 30.300 0.011 0.000 0.850 86 R HN 0.295 nan 8.270 nan 0.000 0.433 87 V N 1.487 121.425 119.914 0.038 0.000 2.332 87 V HA -0.273 3.847 4.120 0.000 0.000 0.248 87 V C 2.346 178.456 176.094 0.027 0.000 1.055 87 V CA 1.790 64.125 62.300 0.059 0.000 1.038 87 V CB -0.392 31.499 31.823 0.115 0.000 0.651 87 V HN 0.355 nan 8.190 nan 0.000 0.450 88 L N -0.855 120.332 121.223 -0.060 0.000 2.109 88 L HA -0.084 4.256 4.340 0.000 0.000 0.207 88 L C 2.429 179.338 176.870 0.064 0.000 1.086 88 L CA 0.771 55.547 54.840 -0.106 0.000 0.760 88 L CB -0.513 41.399 42.059 -0.246 0.000 0.910 88 L HN 0.176 nan 8.230 nan 0.000 0.437 89 V N -0.123 119.810 119.914 0.032 0.000 2.358 89 V HA -0.272 3.848 4.120 0.000 0.000 0.246 89 V C 2.102 178.239 176.094 0.072 0.000 1.047 89 V CA 1.795 64.122 62.300 0.046 0.000 1.035 89 V CB -0.498 31.316 31.823 -0.014 0.000 0.658 89 V HN 0.429 nan 8.190 nan 0.000 0.452 90 D N -0.324 120.116 120.400 0.067 0.000 2.104 90 D HA -0.213 4.427 4.640 0.000 0.000 0.194 90 D C 1.894 178.247 176.300 0.089 0.000 0.994 90 D CA 1.481 55.521 54.000 0.066 0.000 0.830 90 D CB -0.407 40.433 40.800 0.067 0.000 0.959 90 D HN 0.460 nan 8.370 nan 0.000 0.452 91 F N 1.629 121.569 119.950 -0.017 0.000 2.095 91 F HA -0.195 4.333 4.527 0.000 0.000 0.298 91 F C 2.255 178.051 175.800 -0.007 0.000 1.104 91 F CA 1.766 59.753 58.000 -0.021 0.000 1.232 91 F CB -0.201 38.764 39.000 -0.058 0.000 0.987 91 F HN -0.052 nan 8.300 nan 0.000 0.475 92 A N 0.416 123.348 122.820 0.187 0.000 1.933 92 A HA -0.185 4.135 4.320 0.000 0.000 0.218 92 A C 2.295 179.880 177.584 0.001 0.000 1.175 92 A CA 1.725 53.831 52.037 0.115 0.000 0.628 92 A CB -0.713 18.467 19.000 0.300 0.000 0.814 92 A HN 0.465 nan 8.150 nan 0.000 0.444 93 R N -0.764 119.742 120.500 0.011 0.000 2.081 93 R HA -0.020 4.320 4.340 0.000 0.000 0.235 93 R C 1.947 178.210 176.300 -0.061 0.000 1.131 93 R CA 1.636 57.730 56.100 -0.010 0.000 0.960 93 R CB -0.406 29.895 30.300 0.001 0.000 0.856 93 R HN 0.574 nan 8.270 nan 0.000 0.436 94 I N -0.296 120.206 120.570 -0.114 0.000 2.353 94 I HA -0.230 3.940 4.170 0.000 0.000 0.248 94 I C 2.508 178.500 176.117 -0.209 0.000 1.119 94 I CA 0.924 62.135 61.300 -0.148 0.000 1.417 94 I CB -0.204 37.702 38.000 -0.157 0.000 1.078 94 I HN 0.125 nan 8.210 nan 0.000 0.421 95 S N 0.515 116.010 115.700 -0.341 0.000 2.368 95 S HA -0.187 4.283 4.470 0.000 0.000 0.225 95 S C 2.254 176.761 174.600 -0.154 0.000 1.030 95 S CA 1.427 59.428 58.200 -0.332 0.000 0.999 95 S CB -0.225 62.669 63.200 -0.509 0.000 0.844 95 S HN 0.466 nan 8.310 nan 0.000 0.459 96 A N 1.313 124.072 122.820 -0.102 0.000 1.883 96 A HA -0.143 4.177 4.320 0.000 0.000 0.217 96 A C 2.212 179.786 177.584 -0.017 0.000 1.186 96 A CA 1.648 53.665 52.037 -0.033 0.000 0.624 96 A CB -0.785 18.218 19.000 0.005 0.000 0.822 96 A HN 0.551 nan 8.150 nan 0.000 0.444 97 Q N -0.221 119.560 119.800 -0.031 0.000 2.124 97 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 97 Q C 2.173 178.152 176.000 -0.034 0.000 0.977 97 Q CA 1.804 57.594 55.803 -0.022 0.000 0.850 97 Q CB -0.543 28.178 28.738 -0.028 0.000 0.901 97 Q HN 0.842 nan 8.270 nan 0.000 0.429 98 Q N 0.408 120.172 119.800 -0.061 0.000 2.096 98 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 98 Q C 2.054 178.027 176.000 -0.045 0.000 0.982 98 Q CA 1.452 57.215 55.803 -0.067 0.000 0.850 98 Q CB -0.135 28.548 28.738 -0.092 0.000 0.901 98 Q HN 0.479 nan 8.270 nan 0.000 0.422 99 E N 1.211 121.409 120.200 -0.004 0.000 2.077 99 E HA -0.201 4.149 4.350 0.000 0.000 0.193 99 E C 1.717 178.379 176.600 0.104 0.000 0.989 99 E CA 1.039 57.493 56.400 0.091 0.000 0.800 99 E CB 0.168 29.935 29.700 0.112 0.000 0.746 99 E HN 0.187 nan 8.360 nan 0.000 0.452 100 K N -0.084 120.349 120.400 0.056 0.000 2.097 100 K HA -0.108 4.212 4.320 0.000 0.000 0.206 100 K C 2.113 178.726 176.600 0.022 0.000 1.049 100 K CA 1.269 57.589 56.287 0.055 0.000 0.933 100 K CB 0.051 32.579 32.500 0.046 0.000 0.717 100 K HN 0.050 nan 8.250 nan 0.000 0.442 101 V N 0.963 120.867 119.914 -0.016 0.000 2.358 101 V HA -0.217 3.903 4.120 0.000 0.000 0.246 101 V C 2.077 178.113 176.094 -0.095 0.000 1.047 101 V CA 1.977 64.250 62.300 -0.044 0.000 1.035 101 V CB -0.439 31.353 31.823 -0.051 0.000 0.658 101 V HN 0.383 nan 8.190 nan 0.000 0.452 102 T N -0.849 113.601 114.554 -0.174 0.000 2.737 102 T HA -0.144 4.206 4.350 0.000 0.000 0.265 102 T C 1.583 176.009 174.700 -0.457 0.000 1.038 102 T CA 1.879 63.744 62.100 -0.392 0.000 1.144 102 T CB -0.238 68.250 68.868 -0.633 0.000 0.866 102 T HN 0.548 nan 8.240 nan 0.000 0.434 103 Y N -0.366 119.924 120.300 -0.016 0.000 2.462 103 Y HA 0.441 4.991 4.550 0.000 0.000 0.253 103 Y C 2.046 177.939 175.900 -0.013 0.000 1.095 103 Y CA -0.119 57.972 58.100 -0.015 0.000 1.283 103 Y CB 0.243 38.692 38.460 -0.018 0.000 1.138 103 Y HN 0.317 nan 8.280 nan 0.000 0.522 104 G N 0.326 109.189 108.800 0.104 0.000 2.234 104 G HA2 -0.234 3.727 3.960 0.000 0.000 0.235 104 G HA3 -0.234 3.727 3.960 0.000 0.000 0.235 104 G C 0.303 175.244 174.900 0.067 0.000 0.997 104 G CA 0.314 45.454 45.100 0.067 0.000 0.623 104 G HN 0.715 nan 8.290 nan 0.000 0.514 105 S N -1.559 114.196 115.700 0.093 0.000 2.636 105 S HA 0.675 5.145 4.470 0.000 0.000 0.268 105 S C -1.175 173.460 174.600 0.059 0.000 1.159 105 S CA -0.275 57.958 58.200 0.055 0.000 0.815 105 S CB 1.870 65.077 63.200 0.011 0.000 1.130 105 S HN 1.317 nan 8.310 nan 0.000 0.471 106 L N 2.737 123.976 121.223 0.025 0.000 2.283 106 L HA 0.556 4.896 4.340 0.000 0.000 0.281 106 L C 0.307 177.159 176.870 -0.031 0.000 1.033 106 L CA -0.505 54.341 54.840 0.009 0.000 0.848 106 L CB 0.943 43.021 42.059 0.031 0.000 1.226 106 L HN 0.753 nan 8.230 nan 0.000 0.429 107 V N 3.454 123.330 119.914 -0.064 0.000 2.407 107 V HA 0.010 4.130 4.120 0.000 0.000 0.245 107 V C 0.673 176.733 176.094 -0.057 0.000 1.041 107 V CA 1.033 63.288 62.300 -0.075 0.000 1.040 107 V CB -0.358 31.399 31.823 -0.111 0.000 0.671 107 V HN 0.783 nan 8.190 nan 0.000 0.455 108 N N -0.585 118.079 118.700 -0.060 0.000 2.504 108 N HA 0.319 5.059 4.740 0.000 0.000 0.280 108 N C 0.311 175.791 175.510 -0.050 0.000 1.052 108 N CA -0.283 52.745 53.050 -0.037 0.000 0.887 108 N CB 1.564 40.023 38.487 -0.048 0.000 1.323 108 N HN 0.109 nan 8.380 nan 0.000 0.509 109 I N 1.719 122.285 120.570 -0.008 0.000 2.423 109 I HA -0.229 3.941 4.170 0.000 0.000 0.254 109 I C 2.093 178.048 176.117 -0.269 0.000 1.151 109 I CA 0.947 62.215 61.300 -0.054 0.000 1.421 109 I CB 0.100 38.155 38.000 0.092 0.000 1.079 109 I HN 0.668 nan 8.210 nan 0.000 0.431 110 E N 1.273 121.298 120.200 -0.291 0.000 2.160 110 E HA -0.268 4.082 4.350 0.000 0.000 0.195 110 E C 1.722 178.072 176.600 -0.418 0.000 0.991 110 E CA 1.767 57.808 56.400 -0.599 0.000 0.810 110 E CB 0.012 29.558 29.700 -0.258 0.000 0.742 110 E HN 0.589 nan 8.360 nan 0.000 0.466 111 N N 0.090 118.643 118.700 -0.246 0.000 2.216 111 N HA -0.124 4.616 4.740 0.000 0.000 0.183 111 N C 1.693 177.087 175.510 -0.192 0.000 1.017 111 N CA 0.806 53.748 53.050 -0.180 0.000 0.861 111 N CB -0.127 38.288 38.487 -0.121 0.000 0.986 111 N HN 0.106 nan 8.380 nan 0.000 0.428 112 L N 0.766 121.857 121.223 -0.221 0.000 2.017 112 L HA -0.098 4.242 4.340 0.000 0.000 0.208 112 L C 1.763 178.407 176.870 -0.375 0.000 1.073 112 L CA 1.453 56.151 54.840 -0.236 0.000 0.745 112 L CB -0.555 41.374 42.059 -0.217 0.000 0.894 112 L HN -0.019 nan 8.230 nan 0.000 0.432 113 V N -0.083 119.479 119.914 -0.588 0.000 2.332 113 V HA -0.330 3.791 4.120 0.000 0.000 0.248 113 V C 2.621 178.477 176.094 -0.397 0.000 1.055 113 V CA 2.213 64.069 62.300 -0.741 0.000 1.038 113 V CB -0.814 30.474 31.823 -0.893 0.000 0.651 113 V HN 0.477 nan 8.190 nan 0.000 0.450 114 K N -0.213 120.003 120.400 -0.307 0.000 2.063 114 K HA -0.173 4.147 4.320 0.000 0.000 0.208 114 K C 2.390 178.939 176.600 -0.085 0.000 1.048 114 K CA 1.466 57.655 56.287 -0.164 0.000 0.928 114 K CB -0.262 32.159 32.500 -0.132 0.000 0.713 114 K HN 0.423 nan 8.250 nan 0.000 0.442 115 R N 0.434 120.899 120.500 -0.059 0.000 2.096 115 R HA -0.094 4.246 4.340 0.000 0.000 0.235 115 R C 2.311 178.700 176.300 0.148 0.000 1.127 115 R CA 1.169 57.313 56.100 0.073 0.000 0.968 115 R CB -0.367 29.993 30.300 0.099 0.000 0.861 115 R HN 0.021 nan 8.270 nan 0.000 0.440 116 V N 0.917 120.875 119.914 0.074 0.000 2.358 116 V HA -0.196 3.924 4.120 0.000 0.000 0.246 116 V C 2.442 178.462 176.094 -0.124 0.000 1.047 116 V CA 1.905 64.213 62.300 0.012 0.000 1.035 116 V CB -0.662 31.185 31.823 0.040 0.000 0.658 116 V HN 0.379 nan 8.190 nan 0.000 0.452 117 A N -0.142 122.628 122.820 -0.084 0.000 1.972 117 A HA -0.237 4.083 4.320 0.000 0.000 0.219 117 A C 1.953 179.514 177.584 -0.038 0.000 1.169 117 A CA 1.957 53.960 52.037 -0.056 0.000 0.635 117 A CB -0.551 18.426 19.000 -0.039 0.000 0.810 117 A HN 0.537 nan 8.150 nan 0.000 0.446 118 D N -0.905 119.477 120.400 -0.029 0.000 2.117 118 D HA -0.139 4.501 4.640 0.000 0.000 0.198 118 D C 2.062 178.364 176.300 0.003 0.000 0.982 118 D CA 1.662 55.667 54.000 0.009 0.000 0.828 118 D CB -0.384 40.435 40.800 0.031 0.000 0.967 118 D HN 0.597 nan 8.370 nan 0.000 0.464 119 Q N 0.170 119.903 119.800 -0.111 0.000 2.096 119 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 119 Q C 2.017 177.986 176.000 -0.051 0.000 0.982 119 Q CA 1.444 57.123 55.803 -0.206 0.000 0.850 119 Q CB -0.156 28.113 28.738 -0.781 0.000 0.901 119 Q HN 0.270 nan 8.270 nan 0.000 0.422 120 M N -0.475 119.062 119.600 -0.107 0.000 2.156 120 M HA -0.132 4.348 4.480 0.000 0.000 0.264 120 M C 2.302 178.702 176.300 0.167 0.000 1.067 120 M CA 1.406 56.738 55.300 0.053 0.000 1.131 120 M CB -0.313 32.258 32.600 -0.049 0.000 1.368 120 M HN 0.256 nan 8.290 nan 0.000 0.416 121 Q N 1.167 121.030 119.800 0.106 0.000 2.096 121 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 121 Q C 1.772 177.881 176.000 0.181 0.000 0.982 121 Q CA 1.884 57.755 55.803 0.114 0.000 0.850 121 Q CB -0.237 28.548 28.738 0.078 0.000 0.901 121 Q HN 0.611 nan 8.270 nan 0.000 0.422 122 Q N -0.960 118.987 119.800 0.246 0.000 2.124 122 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 122 Q C 1.445 177.648 176.000 0.338 0.000 0.977 122 Q CA 1.317 57.314 55.803 0.324 0.000 0.850 122 Q CB -0.072 28.818 28.738 0.255 0.000 0.901 122 Q HN 0.448 nan 8.270 nan 0.000 0.429 123 Y N -0.225 120.146 120.300 0.120 0.000 2.578 123 Y HA -0.065 4.485 4.550 0.000 0.000 0.297 123 Y C 2.094 178.012 175.900 0.030 0.000 1.176 123 Y CA 1.175 59.309 58.100 0.056 0.000 1.315 123 Y CB -0.066 38.374 38.460 -0.033 0.000 1.031 123 Y HN 0.178 nan 8.280 nan 0.000 0.524 124 T N -4.584 110.061 114.554 0.151 0.000 3.054 124 T HA 0.072 4.423 4.350 0.000 0.000 0.255 124 T C 1.402 176.072 174.700 -0.051 0.000 1.035 124 T CA 0.248 62.364 62.100 0.027 0.000 0.941 124 T CB 0.303 69.171 68.868 -0.000 0.000 1.026 124 T HN 0.355 nan 8.240 nan 0.000 0.533 125 Q N -0.736 119.051 119.800 -0.022 0.000 2.422 125 Q HA 0.318 4.658 4.340 0.000 0.000 0.255 125 Q C -0.734 175.085 176.000 -0.302 0.000 0.864 125 Q CA -0.274 55.421 55.803 -0.180 0.000 0.968 125 Q CB 0.586 29.192 28.738 -0.220 0.000 1.130 125 Q HN 0.624 nan 8.270 nan 0.000 0.556 126 Y N 0.083 120.325 120.300 -0.098 0.000 2.308 126 Y HA 0.510 5.060 4.550 0.000 0.000 0.329 126 Y C 0.897 176.721 175.900 -0.126 0.000 1.111 126 Y CA -0.400 57.629 58.100 -0.117 0.000 1.179 126 Y CB 1.315 39.680 38.460 -0.159 0.000 1.201 126 Y HN 0.072 nan 8.280 nan 0.000 0.483 127 G N 0.389 109.201 108.800 0.021 0.000 2.606 127 G HA2 0.390 4.350 3.960 0.000 0.000 0.252 127 G HA3 0.390 4.350 3.960 0.000 0.000 0.252 127 G C 0.868 175.756 174.900 -0.019 0.000 1.206 127 G CA -0.046 45.046 45.100 -0.013 0.000 0.861 127 G HN 1.239 nan 8.290 nan 0.000 0.561 128 G N -2.000 106.781 108.800 -0.032 0.000 2.179 128 G HA2 0.008 3.968 3.960 0.000 0.000 0.260 128 G HA3 0.008 3.968 3.960 0.000 0.000 0.260 128 G C 0.354 175.213 174.900 -0.070 0.000 0.977 128 G CA 1.066 46.141 45.100 -0.042 0.000 0.641 128 G HN 2.126 nan 8.290 nan 0.000 0.533 129 V N -2.500 117.358 119.914 -0.093 0.000 3.040 129 V HA 0.964 5.084 4.120 0.000 0.000 0.312 129 V C -0.060 176.007 176.094 -0.044 0.000 1.115 129 V CA -0.839 61.396 62.300 -0.107 0.000 0.998 129 V CB 1.721 33.353 31.823 -0.320 0.000 1.042 129 V HN 0.920 nan 8.190 nan 0.000 0.433 130 R N 1.672 122.168 120.500 -0.007 0.000 2.720 130 R HA 0.812 5.152 4.340 0.000 0.000 0.272 130 R C -2.838 173.472 176.300 0.017 0.000 0.991 130 R CA -1.872 54.230 56.100 0.004 0.000 1.010 130 R CB 0.925 31.225 30.300 -0.001 0.000 1.141 130 R HN 0.487 nan 8.270 nan 0.000 0.494 131 P HA -0.051 nan 4.420 nan 0.000 0.270 131 P C -1.099 176.173 177.300 -0.047 0.000 1.227 131 P CA -0.012 63.115 63.100 0.046 0.000 0.788 131 P CB 0.195 31.934 31.700 0.065 0.000 0.926 132 Y N -0.373 119.921 120.300 -0.010 0.000 2.425 132 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 132 Y C 1.830 177.722 175.900 -0.012 0.000 1.157 132 Y CA 0.315 58.386 58.100 -0.049 0.000 1.372 132 Y CB 0.079 38.469 38.460 -0.116 0.000 1.253 132 Y HN 0.375 nan 8.280 nan 0.000 0.536 133 G N 3.026 111.906 108.800 0.133 0.000 3.717 133 G HA2 0.436 4.396 3.960 0.000 0.000 0.258 133 G HA3 0.436 4.396 3.960 0.000 0.000 0.258 133 G C -1.048 173.896 174.900 0.074 0.000 1.088 133 G CA -0.131 45.023 45.100 0.089 0.000 1.737 133 G HN 0.395 nan 8.290 nan 0.000 0.648 134 V N -0.136 119.824 119.914 0.077 0.000 2.808 134 V HA 0.559 4.679 4.120 0.000 0.000 0.308 134 V C -0.306 175.803 176.094 0.025 0.000 1.099 134 V CA -0.792 61.530 62.300 0.037 0.000 0.920 134 V CB 2.112 33.944 31.823 0.016 0.000 1.014 134 V HN 0.292 nan 8.190 nan 0.000 0.425 135 S N 3.889 119.593 115.700 0.007 0.000 2.532 135 S HA 0.921 5.391 4.470 0.000 0.000 0.301 135 S C -0.951 173.633 174.600 -0.027 0.000 1.083 135 S CA -0.530 57.675 58.200 0.008 0.000 1.025 135 S CB 1.618 64.825 63.200 0.012 0.000 1.056 135 S HN 0.476 nan 8.310 nan 0.000 0.494 136 L N 2.065 123.280 121.223 -0.014 0.000 2.388 136 L HA 0.655 4.995 4.340 0.000 0.000 0.264 136 L C -0.949 175.885 176.870 -0.060 0.000 0.998 136 L CA -0.345 54.425 54.840 -0.116 0.000 0.817 136 L CB 1.368 43.293 42.059 -0.222 0.000 1.338 136 L HN 0.542 nan 8.230 nan 0.000 0.414 137 I N 1.630 122.103 120.570 -0.161 0.000 2.378 137 I HA 0.443 4.613 4.170 0.000 0.000 0.291 137 I C -1.054 174.959 176.117 -0.174 0.000 0.992 137 I CA -0.229 61.045 61.300 -0.044 0.000 1.154 137 I CB 1.331 39.303 38.000 -0.047 0.000 1.315 137 I HN 0.329 nan 8.210 nan 0.000 0.448 138 F N 4.605 124.639 119.950 0.140 0.000 2.443 138 F HA 0.773 5.300 4.527 0.000 0.000 0.335 138 F C 0.350 176.277 175.800 0.211 0.000 1.104 138 F CA -0.495 57.599 58.000 0.156 0.000 1.013 138 F CB 1.905 41.006 39.000 0.169 0.000 1.136 138 F HN 0.426 nan 8.300 nan 0.000 0.470 139 A N 1.917 124.950 122.820 0.356 0.000 2.488 139 A HA 0.914 5.234 4.320 0.000 0.000 0.298 139 A C -0.550 177.282 177.584 0.412 0.000 1.044 139 A CA -0.078 52.156 52.037 0.329 0.000 0.693 139 A CB 1.525 20.680 19.000 0.259 0.000 1.272 139 A HN 1.145 nan 8.150 nan 0.000 0.402 140 G N 0.206 109.198 108.800 0.320 0.000 2.340 140 G HA2 0.510 4.470 3.960 0.000 0.000 0.299 140 G HA3 0.510 4.470 3.960 0.000 0.000 0.299 140 G C -1.862 173.129 174.900 0.152 0.000 1.291 140 G CA -0.585 44.696 45.100 0.303 0.000 0.841 140 G HN 0.731 nan 8.290 nan 0.000 0.500 141 I N 2.150 122.803 120.570 0.139 0.000 2.406 141 I HA 0.456 4.626 4.170 0.000 0.000 0.290 141 I C -0.716 175.429 176.117 0.046 0.000 0.999 141 I CA -0.556 60.781 61.300 0.061 0.000 1.124 141 I CB 1.071 39.088 38.000 0.029 0.000 1.289 141 I HN 0.819 nan 8.210 nan 0.000 0.441 142 D N 4.176 124.586 120.400 0.017 0.000 2.784 142 D HA 0.229 4.869 4.640 0.000 0.000 0.256 142 D C 0.412 176.686 176.300 -0.045 0.000 1.129 142 D CA -0.480 53.510 54.000 -0.017 0.000 1.102 142 D CB 0.630 41.442 40.800 0.019 0.000 1.330 142 D HN 0.366 nan 8.370 nan 0.000 0.626 143 Q N -0.873 118.898 119.800 -0.048 0.000 2.291 143 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 143 Q C 1.695 177.676 176.000 -0.033 0.000 0.970 143 Q CA 0.719 56.492 55.803 -0.050 0.000 0.876 143 Q CB 0.022 28.728 28.738 -0.053 0.000 0.935 143 Q HN 0.469 nan 8.270 nan 0.000 0.455 144 I N -0.857 119.703 120.570 -0.017 0.000 2.406 144 I HA 0.004 4.174 4.170 0.000 0.000 0.249 144 I C 1.353 177.461 176.117 -0.015 0.000 1.122 144 I CA 1.407 62.702 61.300 -0.009 0.000 1.431 144 I CB -0.627 37.381 38.000 0.012 0.000 1.087 144 I HN 0.223 nan 8.210 nan 0.000 0.424 145 G N 0.323 109.114 108.800 -0.015 0.000 2.302 145 G HA2 0.027 3.987 3.960 0.000 0.000 0.264 145 G HA3 0.027 3.987 3.960 0.000 0.000 0.264 145 G C -3.072 171.814 174.900 -0.025 0.000 1.335 145 G CA -0.888 44.194 45.100 -0.029 0.000 0.982 145 G HN -0.155 nan 8.290 nan 0.000 0.473 146 P HA 0.459 nan 4.420 nan 0.000 0.271 146 P C -0.642 176.639 177.300 -0.031 0.000 1.220 146 P CA 0.045 63.111 63.100 -0.058 0.000 0.768 146 P CB 0.608 32.226 31.700 -0.137 0.000 0.848 147 R N 2.724 123.235 120.500 0.019 0.000 2.686 147 R HA 0.708 5.048 4.340 0.000 0.000 0.286 147 R C -1.161 175.148 176.300 0.016 0.000 0.969 147 R CA -1.083 55.020 56.100 0.006 0.000 0.898 147 R CB 1.567 31.994 30.300 0.211 0.000 1.183 147 R HN 0.380 nan 8.270 nan 0.000 0.456 148 L N 2.503 123.624 121.223 -0.169 0.000 2.482 148 L HA 0.578 4.918 4.340 0.000 0.000 0.269 148 L C -1.764 175.001 176.870 -0.176 0.000 0.967 148 L CA -0.334 54.485 54.840 -0.035 0.000 0.851 148 L CB 1.190 43.253 42.059 0.006 0.000 1.242 148 L HN 0.508 nan 8.230 nan 0.000 0.404 149 F N 2.652 122.747 119.950 0.241 0.000 2.577 149 F HA 0.640 5.167 4.527 0.000 0.000 0.318 149 F C -0.212 175.779 175.800 0.320 0.000 1.065 149 F CA -0.505 57.659 58.000 0.274 0.000 0.929 149 F CB 1.995 41.116 39.000 0.201 0.000 1.237 149 F HN 0.609 nan 8.300 nan 0.000 0.468 150 D N 0.157 120.891 120.400 0.556 0.000 2.450 150 D HA 0.561 5.201 4.640 0.000 0.000 0.238 150 D C -1.382 175.123 176.300 0.341 0.000 1.020 150 D CA -0.762 53.467 54.000 0.381 0.000 1.010 150 D CB 1.794 42.733 40.800 0.233 0.000 1.342 150 D HN 0.637 nan 8.370 nan 0.000 0.530 151 C N 1.905 121.353 119.300 0.247 0.000 2.811 151 C HA 0.598 5.058 4.460 0.000 0.000 0.352 151 C C -1.533 173.530 174.990 0.121 0.000 1.098 151 C CA -0.441 58.690 59.018 0.189 0.000 1.295 151 C CB 0.526 28.406 27.740 0.234 0.000 1.758 151 C HN 0.808 nan 8.230 nan 0.000 0.488 152 D N 4.722 125.177 120.400 0.092 0.000 2.506 152 D HA 0.537 5.178 4.640 0.000 0.000 0.254 152 D C -2.192 174.141 176.300 0.055 0.000 1.089 152 D CA -1.649 52.391 54.000 0.066 0.000 1.050 152 D CB 0.828 41.667 40.800 0.064 0.000 1.221 152 D HN 0.227 nan 8.370 nan 0.000 0.589 153 P HA -0.031 nan 4.420 nan 0.000 0.218 153 P C 0.975 178.314 177.300 0.066 0.000 1.146 153 P CA 2.226 65.369 63.100 0.071 0.000 0.813 153 P CB -0.008 31.733 31.700 0.070 0.000 0.778 154 A N -0.925 121.921 122.820 0.043 0.000 2.167 154 A HA 0.323 4.644 4.320 0.000 0.000 0.214 154 A C 1.715 179.324 177.584 0.041 0.000 1.151 154 A CA 1.012 53.068 52.037 0.032 0.000 0.735 154 A CB -1.317 17.691 19.000 0.012 0.000 0.802 154 A HN 0.252 nan 8.150 nan 0.000 0.467 155 G N -1.160 107.665 108.800 0.042 0.000 2.137 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.237 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.237 155 G C 0.247 175.168 174.900 0.035 0.000 1.002 155 G CA 0.368 45.488 45.100 0.032 0.000 0.702 155 G HN 0.600 nan 8.290 nan 0.000 0.515 156 T N 1.091 115.672 114.554 0.046 0.000 2.832 156 T HA 0.559 4.909 4.350 0.000 0.000 0.296 156 T C 0.712 175.459 174.700 0.078 0.000 0.968 156 T CA 0.628 62.760 62.100 0.052 0.000 1.107 156 T CB 1.245 70.144 68.868 0.052 0.000 0.916 156 T HN 1.024 nan 8.240 nan 0.000 0.517 157 I N 0.921 121.538 120.570 0.078 0.000 2.608 157 I HA 0.741 4.911 4.170 0.000 0.000 0.295 157 I C -0.877 175.316 176.117 0.126 0.000 1.049 157 I CA -1.022 60.355 61.300 0.129 0.000 1.063 157 I CB 2.237 40.294 38.000 0.094 0.000 1.248 157 I HN 0.408 nan 8.210 nan 0.000 0.424 158 N N 2.833 121.633 118.700 0.166 0.000 2.262 158 N HA 0.405 5.145 4.740 0.000 0.000 0.295 158 N C -1.658 173.784 175.510 -0.113 0.000 1.161 158 N CA -0.881 52.130 53.050 -0.065 0.000 0.767 158 N CB 2.269 40.563 38.487 -0.320 0.000 1.499 158 N HN 0.725 nan 8.380 nan 0.000 0.476 159 E N 0.835 120.823 120.200 -0.354 0.000 2.204 159 E HA 0.404 4.754 4.350 0.000 0.000 0.276 159 E C -1.407 174.815 176.600 -0.630 0.000 0.974 159 E CA -0.405 55.660 56.400 -0.557 0.000 0.815 159 E CB 0.904 30.238 29.700 -0.609 0.000 1.119 159 E HN 0.456 nan 8.360 nan 0.000 0.393 160 Y N 1.188 121.335 120.300 -0.254 0.000 2.609 160 Y HA 0.270 4.821 4.550 0.000 0.000 0.342 160 Y C 0.803 176.595 175.900 -0.180 0.000 1.058 160 Y CA -0.830 57.166 58.100 -0.173 0.000 1.055 160 Y CB 1.747 40.123 38.460 -0.141 0.000 1.292 160 Y HN 0.429 nan 8.280 nan 0.000 0.476 161 K N 1.069 121.476 120.400 0.011 0.000 2.166 161 K HA 0.456 4.776 4.320 0.000 0.000 0.201 161 K C -0.092 176.348 176.600 -0.268 0.000 1.052 161 K CA 0.908 57.141 56.287 -0.089 0.000 0.969 161 K CB 0.411 32.871 32.500 -0.066 0.000 0.761 161 K HN 0.559 nan 8.250 nan 0.000 0.459 162 A N 0.418 123.042 122.820 -0.327 0.000 2.574 162 A HA 0.592 4.912 4.320 0.000 0.000 0.297 162 A C -0.913 176.489 177.584 -0.302 0.000 1.062 162 A CA -0.514 51.311 52.037 -0.353 0.000 0.686 162 A CB 2.116 20.742 19.000 -0.623 0.000 1.285 162 A HN -0.040 nan 8.150 nan 0.000 0.403 163 T N -0.858 113.501 114.554 -0.326 0.000 2.718 163 T HA 0.811 5.161 4.350 0.000 0.000 0.306 163 T C -1.402 173.123 174.700 -0.293 0.000 1.485 163 T CA 0.424 62.233 62.100 -0.485 0.000 0.997 163 T CB 1.476 69.682 68.868 -1.104 0.000 1.504 163 T HN 2.411 nan 8.240 nan 0.000 0.497 164 A N 1.331 123.992 122.820 -0.265 0.000 2.587 164 A HA 0.920 5.240 4.320 0.000 0.000 0.293 164 A C -1.187 176.315 177.584 -0.136 0.000 1.087 164 A CA -0.792 51.148 52.037 -0.162 0.000 0.692 164 A CB 1.097 20.029 19.000 -0.113 0.000 1.291 164 A HN 1.211 nan 8.150 nan 0.000 0.407 165 I N -2.078 118.434 120.570 -0.097 0.000 3.145 165 I HA 0.961 5.131 4.170 0.000 0.000 0.313 165 I C 0.389 176.475 176.117 -0.053 0.000 1.122 165 I CA -0.412 60.848 61.300 -0.067 0.000 0.987 165 I CB 2.000 39.964 38.000 -0.060 0.000 1.236 165 I HN 2.052 nan 8.210 nan 0.000 0.453 166 G N 2.244 111.023 108.800 -0.035 0.000 2.610 166 G HA2 -0.184 3.776 3.960 0.000 0.000 0.304 166 G HA3 -0.184 3.776 3.960 0.000 0.000 0.304 166 G C 0.361 175.247 174.900 -0.023 0.000 1.309 166 G CA 0.065 45.147 45.100 -0.029 0.000 0.906 166 G HN 1.441 nan 8.290 nan 0.000 0.521 167 S N -1.022 114.665 115.700 -0.020 0.000 2.382 167 S HA 0.086 4.556 4.470 0.000 0.000 0.228 167 S C 2.355 176.945 174.600 -0.016 0.000 1.027 167 S CA 2.095 60.286 58.200 -0.014 0.000 0.991 167 S CB -0.413 62.779 63.200 -0.013 0.000 0.823 167 S HN 2.185 nan 8.310 nan 0.000 0.469 168 G N 1.264 110.049 108.800 -0.025 0.000 3.088 168 G HA2 0.087 4.047 3.960 0.000 0.000 0.212 168 G HA3 0.087 4.047 3.960 0.000 0.000 0.212 168 G C 1.068 175.951 174.900 -0.027 0.000 1.173 168 G CA 0.208 45.292 45.100 -0.027 0.000 0.779 168 G HN 0.591 nan 8.290 nan 0.000 0.540 169 K N 0.867 121.251 120.400 -0.028 0.000 2.034 169 K HA -0.204 4.116 4.320 0.000 0.000 0.214 169 K C 1.706 178.295 176.600 -0.018 0.000 1.051 169 K CA 1.959 58.226 56.287 -0.033 0.000 0.931 169 K CB -0.122 32.358 32.500 -0.033 0.000 0.715 169 K HN 0.118 nan 8.250 nan 0.000 0.446 170 D N 0.155 120.553 120.400 -0.003 0.000 2.117 170 D HA -0.140 4.500 4.640 0.000 0.000 0.197 170 D C 1.848 178.162 176.300 0.025 0.000 0.987 170 D CA 1.494 55.501 54.000 0.011 0.000 0.829 170 D CB -0.306 40.503 40.800 0.016 0.000 0.961 170 D HN 0.435 nan 8.370 nan 0.000 0.460 171 A N 0.578 123.412 122.820 0.023 0.000 1.873 171 A HA -0.109 4.211 4.320 0.000 0.000 0.215 171 A C 2.534 180.158 177.584 0.067 0.000 1.186 171 A CA 1.129 53.193 52.037 0.044 0.000 0.616 171 A CB -0.733 18.283 19.000 0.026 0.000 0.823 171 A HN 0.138 nan 8.150 nan 0.000 0.442 172 V N -0.339 119.588 119.914 0.021 0.000 2.343 172 V HA -0.218 3.902 4.120 0.000 0.000 0.247 172 V C 2.549 178.684 176.094 0.069 0.000 1.051 172 V CA 1.966 64.274 62.300 0.014 0.000 1.036 172 V CB -0.681 31.113 31.823 -0.049 0.000 0.654 172 V HN 0.366 nan 8.190 nan 0.000 0.451 173 V N -0.493 119.440 119.914 0.032 0.000 2.358 173 V HA -0.206 3.914 4.120 0.000 0.000 0.246 173 V C 2.557 178.691 176.094 0.066 0.000 1.047 173 V CA 2.137 64.452 62.300 0.025 0.000 1.035 173 V CB -0.495 31.322 31.823 -0.009 0.000 0.658 173 V HN 0.537 nan 8.190 nan 0.000 0.452 174 S N -0.219 115.528 115.700 0.078 0.000 2.359 174 S HA -0.221 4.249 4.470 0.000 0.000 0.224 174 S C 1.790 176.454 174.600 0.106 0.000 1.035 174 S CA 2.053 60.300 58.200 0.079 0.000 1.018 174 S CB -0.486 62.758 63.200 0.074 0.000 0.876 174 S HN 0.583 nan 8.310 nan 0.000 0.448 175 F N 2.176 122.132 119.950 0.011 0.000 2.065 175 F HA -0.138 4.390 4.527 0.000 0.000 0.298 175 F C 1.900 177.723 175.800 0.038 0.000 1.112 175 F CA 1.476 59.488 58.000 0.020 0.000 1.212 175 F CB -0.431 38.577 39.000 0.013 0.000 0.975 175 F HN 0.099 nan 8.300 nan 0.000 0.476 176 L N -0.170 121.246 121.223 0.321 0.000 2.083 176 L HA -0.203 4.137 4.340 0.000 0.000 0.209 176 L C 2.340 179.291 176.870 0.135 0.000 1.083 176 L CA 1.523 56.509 54.840 0.243 0.000 0.752 176 L CB -0.753 41.402 42.059 0.160 0.000 0.899 176 L HN 0.194 nan 8.230 nan 0.000 0.433 177 E N -0.325 119.920 120.200 0.076 0.000 2.204 177 E HA -0.244 4.106 4.350 0.000 0.000 0.195 177 E C 2.290 178.907 176.600 0.027 0.000 0.990 177 E CA 0.887 57.319 56.400 0.054 0.000 0.821 177 E CB 0.082 29.804 29.700 0.037 0.000 0.750 177 E HN 0.305 nan 8.360 nan 0.000 0.477 178 R N 0.280 120.759 120.500 -0.035 0.000 2.090 178 R HA -0.029 4.311 4.340 0.000 0.000 0.219 178 R C 1.400 177.632 176.300 -0.113 0.000 1.100 178 R CA 0.887 56.932 56.100 -0.092 0.000 0.991 178 R CB 0.395 30.597 30.300 -0.164 0.000 0.893 178 R HN 0.028 nan 8.270 nan 0.000 0.443 179 E N -0.554 119.549 120.200 -0.162 0.000 2.460 179 E HA -0.047 4.303 4.350 0.000 0.000 0.200 179 E C -0.521 176.093 176.600 0.024 0.000 1.011 179 E CA -0.177 56.133 56.400 -0.149 0.000 0.912 179 E CB 0.230 29.700 29.700 -0.384 0.000 0.953 179 E HN 0.203 nan 8.360 nan 0.000 0.494 180 Y N 2.771 123.067 120.300 -0.007 0.000 2.442 180 Y HA 0.078 4.628 4.550 0.000 0.000 0.330 180 Y C -0.151 175.766 175.900 0.027 0.000 1.129 180 Y CA 0.243 58.366 58.100 0.039 0.000 1.365 180 Y CB 0.415 38.907 38.460 0.054 0.000 1.233 180 Y HN -0.319 nan 8.280 nan 0.000 0.529 181 K N 5.432 125.382 120.400 -0.749 0.000 2.378 181 K HA 0.253 4.573 4.320 0.000 0.000 0.252 181 K C -0.870 175.206 176.600 -0.873 0.000 0.931 181 K CA -0.914 55.019 56.287 -0.590 0.000 0.794 181 K CB 2.006 34.348 32.500 -0.264 0.000 1.181 181 K HN 0.689 nan 8.250 nan 0.000 0.425 182 E N 1.715 121.635 120.200 -0.467 0.000 2.404 182 E HA 0.003 4.353 4.350 0.000 0.000 0.261 182 E C -0.197 176.339 176.600 -0.107 0.000 1.074 182 E CA -0.021 56.259 56.400 -0.200 0.000 0.917 182 E CB 0.292 29.992 29.700 0.000 0.000 0.965 182 E HN 0.485 nan 8.360 nan 0.000 0.433 183 N N 0.914 119.611 118.700 -0.005 0.000 2.747 183 N HA -0.204 4.536 4.740 0.000 0.000 0.249 183 N C -0.742 174.799 175.510 0.051 0.000 1.107 183 N CA 0.622 53.695 53.050 0.039 0.000 0.707 183 N CB -1.363 37.135 38.487 0.019 0.000 1.054 183 N HN 0.429 nan 8.380 nan 0.000 0.555 184 L N 1.078 122.332 121.223 0.051 0.000 2.467 184 L HA 0.213 4.553 4.340 0.000 0.000 0.270 184 L C -1.294 175.654 176.870 0.131 0.000 1.205 184 L CA -1.092 53.778 54.840 0.051 0.000 0.828 184 L CB 0.097 42.159 42.059 0.004 0.000 1.101 184 L HN -0.066 nan 8.230 nan 0.000 0.479 185 P HA -0.019 nan 4.420 nan 0.000 0.272 185 P C 0.188 177.445 177.300 -0.072 0.000 1.230 185 P CA -0.215 62.930 63.100 0.074 0.000 0.788 185 P CB 0.745 32.471 31.700 0.044 0.000 0.949 186 E N 2.042 122.128 120.200 -0.191 0.000 2.049 186 E HA -0.273 4.077 4.350 0.000 0.000 0.198 186 E C 1.866 178.265 176.600 -0.336 0.000 1.007 186 E CA 1.683 57.685 56.400 -0.663 0.000 0.809 186 E CB -0.170 29.271 29.700 -0.431 0.000 0.749 186 E HN 0.367 nan 8.360 nan 0.000 0.450 187 K N 0.249 120.610 120.400 -0.066 0.000 2.063 187 K HA -0.229 4.091 4.320 0.000 0.000 0.208 187 K C 2.044 178.695 176.600 0.086 0.000 1.048 187 K CA 1.912 58.269 56.287 0.117 0.000 0.928 187 K CB 0.002 32.596 32.500 0.157 0.000 0.713 187 K HN 0.173 nan 8.250 nan 0.000 0.442 188 E N -0.595 119.609 120.200 0.008 0.000 2.107 188 E HA -0.114 4.236 4.350 0.000 0.000 0.191 188 E C 1.882 178.468 176.600 -0.023 0.000 0.982 188 E CA 0.741 57.149 56.400 0.014 0.000 0.809 188 E CB -0.009 29.697 29.700 0.009 0.000 0.756 188 E HN 0.424 nan 8.360 nan 0.000 0.459 189 A N 0.726 123.486 122.820 -0.099 0.000 1.883 189 A HA -0.175 4.145 4.320 0.000 0.000 0.217 189 A C 2.445 179.947 177.584 -0.136 0.000 1.186 189 A CA 1.358 53.337 52.037 -0.097 0.000 0.624 189 A CB -0.763 18.128 19.000 -0.182 0.000 0.822 189 A HN 0.135 nan 8.150 nan 0.000 0.444 190 V N -0.087 119.669 119.914 -0.263 0.000 2.287 190 V HA -0.253 3.867 4.120 0.000 0.000 0.248 190 V C 2.745 178.673 176.094 -0.275 0.000 1.053 190 V CA 2.511 64.570 62.300 -0.400 0.000 1.027 190 V CB -1.455 29.909 31.823 -0.765 0.000 0.646 190 V HN 0.628 nan 8.190 nan 0.000 0.447 191 T N 0.717 115.233 114.554 -0.063 0.000 2.684 191 T HA -0.224 4.126 4.350 0.000 0.000 0.267 191 T C 1.915 176.639 174.700 0.039 0.000 1.036 191 T CA 1.978 64.131 62.100 0.088 0.000 1.148 191 T CB -0.419 68.546 68.868 0.161 0.000 0.863 191 T HN 0.333 nan 8.240 nan 0.000 0.436 192 L N 1.531 122.782 121.223 0.047 0.000 2.042 192 L HA 0.076 4.416 4.340 0.000 0.000 0.210 192 L C 2.524 179.419 176.870 0.042 0.000 1.076 192 L CA 2.158 57.065 54.840 0.112 0.000 0.749 192 L CB -1.223 40.925 42.059 0.149 0.000 0.893 192 L HN 0.279 nan 8.230 nan 0.000 0.432 193 G N -0.141 108.642 108.800 -0.028 0.000 2.404 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 193 G C 1.538 176.345 174.900 -0.154 0.000 1.174 193 G CA 0.839 45.886 45.100 -0.087 0.000 0.780 193 G HN 0.356 nan 8.290 nan 0.000 0.537 194 I N 1.157 121.637 120.570 -0.150 0.000 2.163 194 I HA -0.154 4.016 4.170 0.000 0.000 0.243 194 I C 2.539 178.561 176.117 -0.157 0.000 1.085 194 I CA 1.423 62.645 61.300 -0.129 0.000 1.347 194 I CB -0.889 37.073 38.000 -0.063 0.000 1.044 194 I HN 0.223 nan 8.210 nan 0.000 0.408 195 K N 0.680 120.985 120.400 -0.158 0.000 2.057 195 K HA -0.156 4.164 4.320 0.000 0.000 0.207 195 K C 2.203 178.377 176.600 -0.710 0.000 1.049 195 K CA 1.513 57.653 56.287 -0.246 0.000 0.931 195 K CB 0.006 32.487 32.500 -0.032 0.000 0.714 195 K HN 0.266 nan 8.250 nan 0.000 0.440 196 A N 1.257 123.537 122.820 -0.900 0.000 1.877 196 A HA -0.178 4.142 4.320 0.000 0.000 0.216 196 A C 2.042 179.294 177.584 -0.552 0.000 1.186 196 A CA 1.371 52.714 52.037 -1.156 0.000 0.620 196 A CB -0.664 18.046 19.000 -0.484 0.000 0.822 196 A HN 0.358 nan 8.150 nan 0.000 0.443 197 L N -0.069 120.957 121.223 -0.328 0.000 2.017 197 L HA -0.158 4.182 4.340 0.000 0.000 0.208 197 L C 2.280 179.043 176.870 -0.178 0.000 1.073 197 L CA 2.260 56.979 54.840 -0.202 0.000 0.745 197 L CB -0.529 41.439 42.059 -0.151 0.000 0.894 197 L HN 0.348 nan 8.230 nan 0.000 0.432 198 K N -0.628 119.660 120.400 -0.187 0.000 2.113 198 K HA -0.185 4.135 4.320 0.000 0.000 0.208 198 K C 2.116 178.644 176.600 -0.121 0.000 1.047 198 K CA 1.722 57.931 56.287 -0.131 0.000 0.928 198 K CB -0.396 32.040 32.500 -0.107 0.000 0.716 198 K HN 0.608 nan 8.250 nan 0.000 0.446 199 S N 0.510 116.096 115.700 -0.190 0.000 2.474 199 S HA -0.094 4.376 4.470 0.000 0.000 0.235 199 S C 1.886 176.457 174.600 -0.048 0.000 0.997 199 S CA 1.353 59.497 58.200 -0.094 0.000 0.949 199 S CB -0.192 62.961 63.200 -0.078 0.000 0.766 199 S HN 0.305 nan 8.310 nan 0.000 0.517 200 S N 1.296 116.950 115.700 -0.077 0.000 2.501 200 S HA 0.265 4.735 4.470 0.000 0.000 0.220 200 S C 0.673 175.254 174.600 -0.032 0.000 0.997 200 S CA -0.401 57.773 58.200 -0.043 0.000 0.919 200 S CB -0.748 62.418 63.200 -0.056 0.000 0.778 200 S HN 0.547 nan 8.310 nan 0.000 0.523 201 L N 2.501 123.701 121.223 -0.038 0.000 2.404 201 L HA 0.339 4.679 4.340 0.000 0.000 0.277 201 L C 1.388 178.249 176.870 -0.014 0.000 1.184 201 L CA -0.289 54.536 54.840 -0.026 0.000 1.013 201 L CB 0.016 42.057 42.059 -0.030 0.000 1.318 201 L HN 0.217 nan 8.230 nan 0.000 0.435 202 E N 1.765 121.961 120.200 -0.006 0.000 2.017 202 E HA -0.133 4.217 4.350 0.000 0.000 0.193 202 E C 0.288 176.890 176.600 0.004 0.000 0.997 202 E CA 1.189 57.591 56.400 0.003 0.000 0.804 202 E CB 0.257 29.961 29.700 0.006 0.000 0.757 202 E HN 0.673 nan 8.360 nan 0.000 0.448 203 E N -0.398 119.803 120.200 0.001 0.000 2.392 203 E HA 0.164 4.514 4.350 0.000 0.000 0.256 203 E C 0.134 176.734 176.600 0.000 0.000 1.145 203 E CA -0.166 56.235 56.400 0.002 0.000 0.929 203 E CB 0.596 30.296 29.700 0.001 0.000 0.998 203 E HN 0.163 nan 8.360 nan 0.000 0.442 204 G N 1.879 110.680 108.800 0.002 0.000 2.577 204 G HA2 -0.105 3.855 3.960 0.000 0.000 0.290 204 G HA3 -0.105 3.855 3.960 0.000 0.000 0.290 204 G C -0.282 174.618 174.900 -0.001 0.000 0.703 204 G CA 0.470 45.570 45.100 0.001 0.000 2.032 204 G HN 0.376 nan 8.290 nan 0.000 0.508 205 E N 1.068 121.266 120.200 -0.004 0.000 2.317 205 E HA 0.297 4.647 4.350 0.000 0.000 0.270 205 E C -0.643 175.952 176.600 -0.009 0.000 0.885 205 E CA -0.715 55.681 56.400 -0.006 0.000 0.760 205 E CB 1.887 31.582 29.700 -0.009 0.000 1.227 205 E HN 0.370 nan 8.360 nan 0.000 0.434 206 E N 2.215 122.410 120.200 -0.008 0.000 2.216 206 E HA 0.205 4.555 4.350 0.000 0.000 0.279 206 E C -0.850 175.743 176.600 -0.012 0.000 0.997 206 E CA -0.805 55.590 56.400 -0.008 0.000 0.817 206 E CB 1.405 31.102 29.700 -0.004 0.000 1.096 206 E HN 0.270 nan 8.360 nan 0.000 0.393 207 L N 4.252 125.466 121.223 -0.015 0.000 2.315 207 L HA 0.140 4.480 4.340 0.000 0.000 0.283 207 L C -0.170 176.694 176.870 -0.009 0.000 1.089 207 L CA 0.325 55.154 54.840 -0.019 0.000 0.833 207 L CB 0.043 42.085 42.059 -0.028 0.000 1.170 207 L HN 0.346 nan 8.230 nan 0.000 0.442 208 K N 3.716 124.111 120.400 -0.010 0.000 2.118 208 K HA 0.502 4.822 4.320 0.000 0.000 0.240 208 K C 0.027 176.627 176.600 -0.001 0.000 1.035 208 K CA -0.305 55.980 56.287 -0.003 0.000 0.899 208 K CB 0.416 32.913 32.500 -0.005 0.000 1.085 208 K HN 0.754 nan 8.250 nan 0.000 0.498 209 A N 3.276 126.101 122.820 0.008 0.000 2.505 209 A HA 0.121 4.441 4.320 0.000 0.000 0.271 209 A C -1.916 175.668 177.584 0.000 0.000 1.112 209 A CA -0.883 51.164 52.037 0.017 0.000 0.781 209 A CB -0.794 18.225 19.000 0.031 0.000 1.059 209 A HN 0.371 nan 8.150 nan 0.000 0.508 210 P HA 0.233 nan 4.420 nan 0.000 0.277 210 P C -0.441 176.836 177.300 -0.039 0.000 1.271 210 P CA -0.467 62.610 63.100 -0.039 0.000 0.795 210 P CB 0.700 32.361 31.700 -0.066 0.000 1.101 211 E N 0.043 120.210 120.200 -0.054 0.000 2.283 211 E HA 0.427 4.777 4.350 0.000 0.000 0.278 211 E C -0.359 176.176 176.600 -0.108 0.000 1.027 211 E CA -0.271 56.096 56.400 -0.055 0.000 0.843 211 E CB 0.470 30.139 29.700 -0.052 0.000 1.062 211 E HN 0.338 nan 8.360 nan 0.000 0.401 212 I N 1.903 122.395 120.570 -0.130 0.000 2.533 212 I HA 0.570 4.740 4.170 0.000 0.000 0.290 212 I C -0.694 175.309 176.117 -0.190 0.000 1.056 212 I CA -0.727 60.391 61.300 -0.303 0.000 1.057 212 I CB 2.006 39.587 38.000 -0.698 0.000 1.240 212 I HN 0.491 nan 8.210 nan 0.000 0.423 213 A N 4.087 126.836 122.820 -0.118 0.000 2.475 213 A HA 0.930 5.250 4.320 0.000 0.000 0.301 213 A C -0.741 176.979 177.584 0.227 0.000 1.059 213 A CA -0.478 51.641 52.037 0.135 0.000 0.710 213 A CB 1.960 21.043 19.000 0.139 0.000 1.288 213 A HN 0.727 nan 8.150 nan 0.000 0.408 214 S N 0.658 116.573 115.700 0.358 0.000 2.579 214 S HA 0.840 5.311 4.470 0.000 0.000 0.272 214 S C -0.991 173.611 174.600 0.004 0.000 1.141 214 S CA -0.556 57.802 58.200 0.264 0.000 0.843 214 S CB 1.363 64.756 63.200 0.322 0.000 1.122 214 S HN 1.594 nan 8.310 nan 0.000 0.468 215 I N 1.575 122.037 120.570 -0.180 0.000 2.752 215 I HA 0.654 4.824 4.170 0.000 0.000 0.295 215 I C -1.046 174.986 176.117 -0.141 0.000 1.219 215 I CA -0.267 60.834 61.300 -0.331 0.000 1.030 215 I CB 2.318 39.775 38.000 -0.905 0.000 1.259 215 I HN 1.092 nan 8.210 nan 0.000 0.423 216 T N 3.333 117.850 114.554 -0.061 0.000 2.924 216 T HA 0.582 4.932 4.350 0.000 0.000 0.291 216 T C -0.329 174.348 174.700 -0.039 0.000 1.045 216 T CA -0.774 61.292 62.100 -0.058 0.000 1.015 216 T CB 1.684 70.576 68.868 0.040 0.000 1.103 216 T HN 0.295 nan 8.240 nan 0.000 0.496 217 V N 2.110 121.992 119.914 -0.053 0.000 2.617 217 V HA 0.394 4.514 4.120 0.000 0.000 0.304 217 V C 1.804 177.899 176.094 0.001 0.000 1.040 217 V CA 1.399 63.681 62.300 -0.031 0.000 1.149 217 V CB -0.250 31.547 31.823 -0.045 0.000 0.914 217 V HN 1.521 nan 8.190 nan 0.000 0.487 218 G N 3.559 112.368 108.800 0.016 0.000 2.195 218 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 218 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 218 G C 0.104 175.059 174.900 0.090 0.000 0.984 218 G CA 0.104 45.226 45.100 0.037 0.000 0.633 218 G HN 0.639 nan 8.290 nan 0.000 0.525 219 N N -0.084 118.684 118.700 0.113 0.000 2.453 219 N HA 0.554 5.294 4.740 0.000 0.000 0.290 219 N C -0.183 175.432 175.510 0.175 0.000 1.250 219 N CA -0.566 52.558 53.050 0.123 0.000 0.815 219 N CB 1.188 39.712 38.487 0.061 0.000 1.381 219 N HN 0.288 nan 8.380 nan 0.000 0.510 220 K N 0.077 120.506 120.400 0.048 0.000 2.109 220 K HA 0.299 4.619 4.320 0.000 0.000 0.243 220 K C -0.421 176.148 176.600 -0.052 0.000 1.006 220 K CA -0.494 55.714 56.287 -0.132 0.000 0.917 220 K CB 0.705 33.084 32.500 -0.201 0.000 1.081 220 K HN 0.384 nan 8.250 nan 0.000 0.468 221 Y N 1.383 121.637 120.300 -0.078 0.000 2.683 221 Y HA -0.103 4.447 4.550 0.000 0.000 0.340 221 Y C 0.631 176.546 175.900 0.024 0.000 1.245 221 Y CA 0.585 58.688 58.100 0.005 0.000 1.485 221 Y CB 0.533 38.989 38.460 -0.006 0.000 1.328 221 Y HN 0.492 nan 8.280 nan 0.000 0.603 222 R N 2.411 123.083 120.500 0.286 0.000 2.628 222 R HA 0.682 5.022 4.340 0.000 0.000 0.288 222 R C -2.153 174.327 176.300 0.300 0.000 0.980 222 R CA -0.848 55.388 56.100 0.226 0.000 0.891 222 R CB 1.062 31.447 30.300 0.143 0.000 1.188 222 R HN 0.465 nan 8.270 nan 0.000 0.450 223 I N 3.743 124.442 120.570 0.215 0.000 2.304 223 I HA 0.214 4.384 4.170 0.000 0.000 0.291 223 I C -0.513 175.759 176.117 0.258 0.000 1.018 223 I CA -0.623 60.804 61.300 0.212 0.000 1.260 223 I CB 0.627 38.690 38.000 0.105 0.000 1.390 223 I HN 0.499 nan 8.210 nan 0.000 0.475 224 Y N 4.980 125.308 120.300 0.048 0.000 2.632 224 Y HA 0.054 4.604 4.550 0.000 0.000 0.329 224 Y C 0.834 176.757 175.900 0.039 0.000 1.174 224 Y CA -0.706 57.423 58.100 0.047 0.000 1.469 224 Y CB -0.261 38.223 38.460 0.041 0.000 1.242 224 Y HN 0.618 nan 8.280 nan 0.000 0.540 225 D N 1.200 121.682 120.400 0.136 0.000 2.398 225 D HA 0.008 4.648 4.640 0.000 0.000 0.247 225 D C 1.059 177.421 176.300 0.103 0.000 1.227 225 D CA -0.363 53.692 54.000 0.091 0.000 0.980 225 D CB 0.404 41.232 40.800 0.045 0.000 1.106 225 D HN 0.643 nan 8.370 nan 0.000 0.493 226 Q N 0.153 119.995 119.800 0.069 0.000 2.096 226 Q HA -0.367 3.973 4.340 0.000 0.000 0.208 226 Q C 1.536 177.578 176.000 0.070 0.000 0.993 226 Q CA 2.281 58.121 55.803 0.062 0.000 0.862 226 Q CB -0.768 27.993 28.738 0.039 0.000 0.915 226 Q HN 0.813 nan 8.270 nan 0.000 0.416 227 E N 1.011 121.244 120.200 0.056 0.000 2.112 227 E HA -0.143 4.207 4.350 0.000 0.000 0.190 227 E C 1.944 178.583 176.600 0.064 0.000 0.979 227 E CA 1.050 57.476 56.400 0.044 0.000 0.814 227 E CB -0.211 29.500 29.700 0.018 0.000 0.762 227 E HN 0.540 nan 8.360 nan 0.000 0.460 228 E N 0.752 121.005 120.200 0.089 0.000 2.150 228 E HA -0.138 4.212 4.350 0.000 0.000 0.193 228 E C 1.989 178.800 176.600 0.351 0.000 0.985 228 E CA 1.178 57.662 56.400 0.140 0.000 0.814 228 E CB 0.164 29.896 29.700 0.053 0.000 0.752 228 E HN 0.235 nan 8.360 nan 0.000 0.466 229 V N 1.018 121.132 119.914 0.332 0.000 2.295 229 V HA -0.251 3.869 4.120 0.000 0.000 0.246 229 V C 2.250 178.518 176.094 0.289 0.000 1.049 229 V CA 1.931 64.440 62.300 0.348 0.000 1.024 229 V CB -0.416 31.518 31.823 0.185 0.000 0.648 229 V HN 0.161 nan 8.190 nan 0.000 0.447 230 K N 0.231 120.727 120.400 0.159 0.000 2.113 230 K HA -0.199 4.121 4.320 0.000 0.000 0.208 230 K C 2.068 178.704 176.600 0.059 0.000 1.047 230 K CA 1.418 57.760 56.287 0.092 0.000 0.928 230 K CB -0.247 32.282 32.500 0.049 0.000 0.716 230 K HN 0.386 nan 8.250 nan 0.000 0.446 231 K N -0.814 119.594 120.400 0.014 0.000 2.360 231 K HA -0.123 4.197 4.320 0.000 0.000 0.201 231 K C 1.075 177.487 176.600 -0.313 0.000 1.046 231 K CA 1.008 57.187 56.287 -0.180 0.000 0.945 231 K CB -0.013 32.301 32.500 -0.309 0.000 0.750 231 K HN 0.162 nan 8.250 nan 0.000 0.464 232 F N 0.240 120.206 119.950 0.027 0.000 2.721 232 F HA 0.168 4.695 4.527 0.000 0.000 0.301 232 F C 0.917 176.718 175.800 0.001 0.000 1.096 232 F CA -0.270 57.739 58.000 0.016 0.000 1.308 232 F CB 0.197 39.208 39.000 0.018 0.000 1.086 232 F HN -0.183 nan 8.300 nan 0.000 0.587 233 L N 0.000 121.307 121.223 0.140 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.887 54.840 0.078 0.000 0.813 233 L CB 0.000 42.096 42.059 0.062 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502