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 2gbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDNFMSVV RKAIEQDAKA APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDP AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGIIQG DLIAKHWAAN QGWDLNKDGQ IQFVLLKGEP DATA SEQUENCE GHPDAEARTT YVIKELNDKG IKTEQLQLDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDALPE ALALVKSGAL DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLADGKGAAD GTNWKIDNKV VRVPYVGVDK DATA SEQUENCE DNLAEFSKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 2.143 122.547 120.400 0.006 0.000 2.349 2 D HA 0.431 5.071 4.640 -0.000 0.000 0.266 2 D C -0.258 176.045 176.300 0.006 0.000 1.293 2 D CA 1.098 55.103 54.000 0.009 0.000 0.926 2 D CB 0.417 41.224 40.800 0.011 0.000 1.090 2 D HN 0.407 nan 8.370 nan 0.000 0.502 3 T N 3.955 118.512 114.554 0.004 0.000 2.749 3 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 3 T C 0.618 175.320 174.700 0.003 0.000 0.936 3 T CA -0.519 61.579 62.100 -0.005 0.000 1.060 3 T CB 0.716 69.572 68.868 -0.020 0.000 0.904 3 T HN 0.086 nan 8.240 nan 0.000 0.500 4 R N 3.058 123.559 120.500 0.001 0.000 2.294 4 R HA 0.538 4.878 4.340 -0.000 0.000 0.319 4 R C -0.478 175.823 176.300 0.003 0.000 0.984 4 R CA -0.539 55.567 56.100 0.010 0.000 0.861 4 R CB 1.154 31.462 30.300 0.013 0.000 1.104 4 R HN 0.570 nan 8.270 nan 0.000 0.451 5 I N 1.875 122.452 120.570 0.013 0.000 2.389 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 5 I C 0.635 176.768 176.117 0.027 0.000 0.999 5 I CA -0.672 60.630 61.300 0.002 0.000 1.129 5 I CB 2.075 40.063 38.000 -0.020 0.000 1.288 5 I HN 0.639 nan 8.210 nan 0.000 0.444 6 G N 5.599 114.415 108.800 0.027 0.000 2.356 6 G HA2 0.585 4.545 3.960 -0.000 0.000 0.298 6 G HA3 0.585 4.545 3.960 -0.000 0.000 0.298 6 G C -0.741 174.202 174.900 0.071 0.000 1.145 6 G CA -0.238 44.891 45.100 0.047 0.000 0.850 6 G HN 0.357 nan 8.290 nan 0.000 0.487 7 V N 1.316 121.292 119.914 0.104 0.000 2.709 7 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 7 V C 0.032 176.240 176.094 0.191 0.000 1.062 7 V CA -0.783 61.616 62.300 0.164 0.000 0.901 7 V CB 2.027 33.946 31.823 0.160 0.000 1.003 7 V HN 1.082 nan 8.190 nan 0.000 0.425 8 T N 2.533 117.223 114.554 0.227 0.000 2.824 8 T HA 0.759 5.108 4.350 -0.000 0.000 0.282 8 T C -0.861 173.970 174.700 0.220 0.000 0.993 8 T CA -0.643 61.575 62.100 0.196 0.000 0.967 8 T CB 1.544 70.497 68.868 0.142 0.000 0.960 8 T HN 0.293 nan 8.240 nan 0.000 0.441 9 I N 4.540 125.257 120.570 0.245 0.000 2.377 9 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 9 I C 1.219 177.445 176.117 0.183 0.000 0.987 9 I CA -1.215 60.212 61.300 0.211 0.000 1.185 9 I CB 1.348 39.488 38.000 0.234 0.000 1.341 9 I HN 0.959 nan 8.210 nan 0.000 0.455 10 Y N 6.437 126.772 120.300 0.058 0.000 2.256 10 Y HA -0.098 4.452 4.550 -0.001 0.000 0.288 10 Y C 0.547 176.515 175.900 0.113 0.000 1.155 10 Y CA 0.986 59.132 58.100 0.076 0.000 1.203 10 Y CB 0.053 38.548 38.460 0.057 0.000 0.980 10 Y HN 0.595 nan 8.280 nan 0.000 0.530 11 K N -2.003 118.026 120.400 -0.618 0.000 2.587 11 K HA 0.089 4.409 4.320 -0.000 0.000 0.256 11 K C -1.264 175.216 176.600 -0.201 0.000 0.974 11 K CA -0.748 55.282 56.287 -0.428 0.000 0.855 11 K CB 0.011 32.194 32.500 -0.527 0.000 1.292 11 K HN -0.058 nan 8.250 nan 0.000 0.444 12 Y N 2.024 122.206 120.300 -0.197 0.000 2.352 12 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 12 Y C 1.405 177.239 175.900 -0.110 0.000 1.136 12 Y CA 1.942 59.968 58.100 -0.122 0.000 1.227 12 Y CB 0.001 38.420 38.460 -0.068 0.000 0.991 12 Y HN 0.780 nan 8.280 nan 0.000 0.545 13 D N -0.995 119.431 120.400 0.043 0.000 2.319 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.230 13 D C 0.025 176.321 176.300 -0.007 0.000 1.094 13 D CA -0.002 54.008 54.000 0.018 0.000 0.856 13 D CB -0.710 40.108 40.800 0.031 0.000 0.915 13 D HN 0.220 nan 8.370 nan 0.000 0.517 14 D N 0.778 121.143 120.400 -0.057 0.000 2.417 14 D HA -0.028 4.612 4.640 -0.000 0.000 0.250 14 D C 0.514 176.832 176.300 0.029 0.000 1.166 14 D CA -0.147 53.857 54.000 0.006 0.000 0.881 14 D CB 0.808 41.593 40.800 -0.024 0.000 1.164 14 D HN -0.146 nan 8.370 nan 0.000 0.467 15 N N 3.315 122.059 118.700 0.073 0.000 2.069 15 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 15 N C 1.366 176.925 175.510 0.083 0.000 1.031 15 N CA 1.134 54.225 53.050 0.069 0.000 0.852 15 N CB -0.358 38.187 38.487 0.096 0.000 1.018 15 N HN 0.542 nan 8.380 nan 0.000 0.423 16 F N 0.789 120.727 119.950 -0.021 0.000 2.075 16 F HA -0.115 4.412 4.527 -0.001 0.000 0.297 16 F C 2.012 177.804 175.800 -0.014 0.000 1.113 16 F CA 1.087 59.073 58.000 -0.024 0.000 1.218 16 F CB -0.014 38.951 39.000 -0.059 0.000 0.984 16 F HN -0.067 nan 8.300 nan 0.000 0.472 17 M N -0.137 119.426 119.600 -0.062 0.000 2.358 17 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 17 M C 2.445 178.612 176.300 -0.222 0.000 1.064 17 M CA 1.245 56.457 55.300 -0.147 0.000 1.093 17 M CB -1.733 30.885 32.600 0.030 0.000 1.401 17 M HN 0.277 nan 8.290 nan 0.000 0.440 18 S N 0.055 115.638 115.700 -0.195 0.000 2.383 18 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 18 S C 1.957 176.425 174.600 -0.220 0.000 1.026 18 S CA 0.999 59.074 58.200 -0.209 0.000 0.981 18 S CB 0.010 63.134 63.200 -0.127 0.000 0.818 18 S HN 0.269 nan 8.310 nan 0.000 0.472 19 V N 1.479 121.247 119.914 -0.244 0.000 2.307 19 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 19 V C 2.495 178.419 176.094 -0.284 0.000 1.045 19 V CA 1.730 63.885 62.300 -0.242 0.000 1.024 19 V CB -0.758 30.915 31.823 -0.251 0.000 0.651 19 V HN 0.415 nan 8.190 nan 0.000 0.449 20 V N 0.360 120.027 119.914 -0.411 0.000 2.295 20 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 20 V C 2.573 178.552 176.094 -0.191 0.000 1.049 20 V CA 2.490 64.607 62.300 -0.304 0.000 1.024 20 V CB -0.872 30.781 31.823 -0.283 0.000 0.648 20 V HN 0.531 nan 8.190 nan 0.000 0.447 21 R N 0.654 121.038 120.500 -0.193 0.000 2.094 21 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 21 R C 2.380 178.569 176.300 -0.186 0.000 1.137 21 R CA 2.143 58.125 56.100 -0.197 0.000 0.943 21 R CB -0.295 29.787 30.300 -0.365 0.000 0.850 21 R HN 0.475 nan 8.270 nan 0.000 0.433 22 K N -0.240 120.047 120.400 -0.187 0.000 2.147 22 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 22 K C 2.066 178.583 176.600 -0.138 0.000 1.049 22 K CA 1.300 57.499 56.287 -0.147 0.000 0.936 22 K CB -0.089 32.335 32.500 -0.128 0.000 0.722 22 K HN 0.303 nan 8.250 nan 0.000 0.446 23 A N 1.430 124.162 122.820 -0.147 0.000 1.897 23 A HA -0.068 4.251 4.320 -0.000 0.000 0.215 23 A C 2.109 179.589 177.584 -0.173 0.000 1.181 23 A CA 0.900 52.853 52.037 -0.140 0.000 0.620 23 A CB -0.419 18.506 19.000 -0.124 0.000 0.821 23 A HN 0.124 nan 8.150 nan 0.000 0.443 24 I N -0.074 120.391 120.570 -0.177 0.000 2.163 24 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 24 I C 2.468 178.440 176.117 -0.241 0.000 1.085 24 I CA 1.764 62.944 61.300 -0.199 0.000 1.347 24 I CB -0.462 37.446 38.000 -0.153 0.000 1.044 24 I HN 0.421 nan 8.210 nan 0.000 0.408 25 E N 0.121 120.217 120.200 -0.173 0.000 2.110 25 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 25 E C 2.233 178.718 176.600 -0.192 0.000 0.988 25 E CA 0.834 57.141 56.400 -0.155 0.000 0.804 25 E CB -0.099 29.541 29.700 -0.099 0.000 0.745 25 E HN 0.404 nan 8.360 nan 0.000 0.458 26 Q N 0.887 120.578 119.800 -0.183 0.000 2.050 26 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 26 Q C 1.708 177.561 176.000 -0.244 0.000 0.980 26 Q CA 1.311 57.011 55.803 -0.171 0.000 0.840 26 Q CB -0.224 28.433 28.738 -0.135 0.000 0.898 26 Q HN 0.294 nan 8.270 nan 0.000 0.424 27 D N 0.056 120.249 120.400 -0.344 0.000 2.123 27 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 27 D C 1.649 177.455 176.300 -0.824 0.000 0.992 27 D CA 1.434 55.122 54.000 -0.519 0.000 0.833 27 D CB -0.164 40.277 40.800 -0.600 0.000 0.954 27 D HN 0.272 nan 8.370 nan 0.000 0.455 28 A N 1.207 123.490 122.820 -0.895 0.000 1.933 28 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 28 A C 1.995 179.419 177.584 -0.267 0.000 1.175 28 A CA 1.172 52.804 52.037 -0.676 0.000 0.628 28 A CB -0.370 18.451 19.000 -0.297 0.000 0.814 28 A HN 0.130 nan 8.150 nan 0.000 0.444 29 K N -0.297 119.978 120.400 -0.208 0.000 2.218 29 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 29 K C 1.662 178.209 176.600 -0.088 0.000 1.046 29 K CA 1.167 57.386 56.287 -0.114 0.000 0.933 29 K CB -0.279 32.164 32.500 -0.094 0.000 0.728 29 K HN 0.466 nan 8.250 nan 0.000 0.454 30 A N 0.531 123.279 122.820 -0.121 0.000 2.307 30 A HA 0.286 4.605 4.320 -0.000 0.000 0.218 30 A C 0.647 178.228 177.584 -0.004 0.000 1.228 30 A CA 0.101 52.103 52.037 -0.059 0.000 0.857 30 A CB 0.266 19.226 19.000 -0.067 0.000 0.897 30 A HN 0.169 nan 8.150 nan 0.000 0.495 31 A N 0.757 123.593 122.820 0.027 0.000 2.644 31 A HA 0.621 4.941 4.320 -0.000 0.000 0.343 31 A C -1.535 176.092 177.584 0.072 0.000 1.324 31 A CA -1.325 50.780 52.037 0.113 0.000 0.846 31 A CB 0.491 19.675 19.000 0.308 0.000 1.128 31 A HN 0.125 nan 8.150 nan 0.000 0.484 32 P HA -0.188 nan 4.420 nan 0.000 0.218 32 P C 0.723 178.042 177.300 0.032 0.000 1.148 32 P CA 1.554 64.670 63.100 0.027 0.000 0.822 32 P CB 0.142 31.851 31.700 0.016 0.000 0.784 33 D N -1.086 119.337 120.400 0.038 0.000 2.355 33 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 33 D C 0.516 176.839 176.300 0.037 0.000 1.004 33 D CA 0.239 54.257 54.000 0.030 0.000 0.880 33 D CB -0.396 40.417 40.800 0.022 0.000 0.911 33 D HN 0.038 nan 8.370 nan 0.000 0.528 34 V N 0.583 120.536 119.914 0.065 0.000 2.532 34 V HA 0.231 4.350 4.120 -0.000 0.000 0.295 34 V C -0.127 176.010 176.094 0.072 0.000 1.041 34 V CA -0.771 61.576 62.300 0.078 0.000 0.926 34 V CB 1.855 33.776 31.823 0.165 0.000 0.992 34 V HN 0.082 nan 8.190 nan 0.000 0.457 35 Q N 3.116 122.950 119.800 0.057 0.000 2.331 35 Q HA 0.521 4.861 4.340 -0.000 0.000 0.267 35 Q C -1.822 174.214 176.000 0.059 0.000 1.006 35 Q CA -0.803 55.029 55.803 0.048 0.000 0.818 35 Q CB 1.850 30.607 28.738 0.031 0.000 1.276 35 Q HN 0.550 nan 8.270 nan 0.000 0.450 36 L N 4.122 125.383 121.223 0.063 0.000 2.295 36 L HA 0.378 4.717 4.340 -0.000 0.000 0.285 36 L C -1.185 175.719 176.870 0.057 0.000 1.035 36 L CA -0.384 54.498 54.840 0.070 0.000 0.806 36 L CB 1.499 43.605 42.059 0.079 0.000 1.214 36 L HN 0.607 nan 8.230 nan 0.000 0.426 37 L N 5.350 126.609 121.223 0.059 0.000 2.301 37 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 37 L C -0.134 176.783 176.870 0.078 0.000 1.022 37 L CA -0.003 54.870 54.840 0.056 0.000 0.854 37 L CB 0.774 42.859 42.059 0.044 0.000 1.226 37 L HN 0.472 nan 8.230 nan 0.000 0.429 38 M N 2.673 122.330 119.600 0.095 0.000 2.233 38 M HA 0.339 4.819 4.480 -0.000 0.000 0.355 38 M C -0.423 175.960 176.300 0.138 0.000 1.191 38 M CA 0.046 55.436 55.300 0.150 0.000 1.101 38 M CB 1.078 33.792 32.600 0.191 0.000 1.592 38 M HN 0.533 nan 8.290 nan 0.000 0.461 39 N N 0.854 119.647 118.700 0.154 0.000 2.235 39 N HA 0.243 4.982 4.740 -0.000 0.000 0.293 39 N C -1.595 173.937 175.510 0.037 0.000 1.083 39 N CA -0.795 52.283 53.050 0.046 0.000 0.801 39 N CB 2.012 40.524 38.487 0.043 0.000 1.559 39 N HN 0.482 nan 8.380 nan 0.000 0.472 40 D N 0.296 120.549 120.400 -0.244 0.000 2.347 40 D HA 0.208 4.848 4.640 -0.000 0.000 0.235 40 D C -0.011 176.230 176.300 -0.098 0.000 1.149 40 D CA -0.085 53.721 54.000 -0.323 0.000 0.850 40 D CB 0.965 41.290 40.800 -0.792 0.000 1.061 40 D HN 0.347 nan 8.370 nan 0.000 0.487 41 S N 2.643 118.350 115.700 0.012 0.000 2.603 41 S HA -0.064 4.406 4.470 -0.000 0.000 0.220 41 S C 0.611 175.225 174.600 0.024 0.000 0.967 41 S CA -0.039 58.183 58.200 0.037 0.000 0.920 41 S CB -0.234 63.024 63.200 0.096 0.000 0.773 41 S HN 0.681 nan 8.310 nan 0.000 0.529 42 Q N 1.257 121.049 119.800 -0.014 0.000 2.453 42 Q HA -0.263 4.077 4.340 -0.000 0.000 0.294 42 Q C 0.079 176.099 176.000 0.033 0.000 1.295 42 Q CA 0.462 56.256 55.803 -0.014 0.000 0.853 42 Q CB -2.161 26.563 28.738 -0.023 0.000 1.193 42 Q HN 0.709 nan 8.270 nan 0.000 0.461 43 N N 0.152 118.892 118.700 0.068 0.000 2.721 43 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 43 N C -1.235 174.367 175.510 0.154 0.000 1.072 43 N CA 0.938 54.098 53.050 0.183 0.000 0.710 43 N CB -0.132 38.456 38.487 0.168 0.000 0.993 43 N HN 0.457 nan 8.380 nan 0.000 0.547 44 D N 0.287 120.758 120.400 0.118 0.000 2.575 44 D HA 0.177 4.817 4.640 -0.000 0.000 0.250 44 D C 0.755 177.104 176.300 0.083 0.000 1.279 44 D CA -0.377 53.675 54.000 0.087 0.000 0.925 44 D CB 1.701 42.535 40.800 0.057 0.000 1.261 44 D HN 0.123 nan 8.370 nan 0.000 0.567 45 Q N 1.789 121.636 119.800 0.078 0.000 2.226 45 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 45 Q C 1.305 177.337 176.000 0.053 0.000 0.975 45 Q CA 1.536 57.380 55.803 0.068 0.000 0.866 45 Q CB 0.061 28.831 28.738 0.053 0.000 0.915 45 Q HN 0.400 nan 8.270 nan 0.000 0.440 46 S N -0.076 115.650 115.700 0.043 0.000 2.382 46 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 46 S C 1.614 176.234 174.600 0.033 0.000 1.027 46 S CA 1.279 59.499 58.200 0.033 0.000 0.991 46 S CB -0.100 63.115 63.200 0.026 0.000 0.823 46 S HN 0.405 nan 8.310 nan 0.000 0.469 47 K N 0.946 121.367 120.400 0.035 0.000 2.057 47 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 47 K C 2.445 179.067 176.600 0.036 0.000 1.050 47 K CA 1.116 57.421 56.287 0.029 0.000 0.935 47 K CB -0.174 32.341 32.500 0.024 0.000 0.715 47 K HN 0.354 nan 8.250 nan 0.000 0.439 48 Q N 0.922 120.754 119.800 0.053 0.000 2.079 48 Q HA -0.157 4.182 4.340 -0.000 0.000 0.200 48 Q C 1.660 177.695 176.000 0.058 0.000 0.974 48 Q CA 1.351 57.194 55.803 0.065 0.000 0.840 48 Q CB 0.115 28.907 28.738 0.090 0.000 0.898 48 Q HN 0.233 nan 8.270 nan 0.000 0.430 49 N N 1.017 119.748 118.700 0.052 0.000 2.120 49 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 49 N C 1.223 176.754 175.510 0.035 0.000 1.024 49 N CA 1.540 54.617 53.050 0.044 0.000 0.852 49 N CB -0.365 38.144 38.487 0.037 0.000 1.003 49 N HN 0.320 nan 8.380 nan 0.000 0.424 50 D N 0.982 121.399 120.400 0.029 0.000 2.117 50 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 50 D C 1.954 178.268 176.300 0.023 0.000 0.987 50 D CA 0.859 54.872 54.000 0.022 0.000 0.829 50 D CB -0.236 40.574 40.800 0.017 0.000 0.961 50 D HN 0.406 nan 8.370 nan 0.000 0.460 51 Q N 0.023 119.840 119.800 0.028 0.000 2.084 51 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 51 Q C 2.424 178.445 176.000 0.034 0.000 0.978 51 Q CA 0.751 56.572 55.803 0.029 0.000 0.844 51 Q CB -0.015 28.744 28.738 0.034 0.000 0.898 51 Q HN 0.342 nan 8.270 nan 0.000 0.426 52 I N 0.910 121.504 120.570 0.041 0.000 2.286 52 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 52 I C 1.506 177.640 176.117 0.029 0.000 1.115 52 I CA 0.872 62.195 61.300 0.040 0.000 1.392 52 I CB -0.213 37.815 38.000 0.047 0.000 1.065 52 I HN 0.162 nan 8.210 nan 0.000 0.418 53 D N 0.489 120.904 120.400 0.025 0.000 2.117 53 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 53 D C 2.390 178.700 176.300 0.017 0.000 0.987 53 D CA 1.137 55.148 54.000 0.018 0.000 0.829 53 D CB -0.258 40.551 40.800 0.015 0.000 0.961 53 D HN 0.120 nan 8.370 nan 0.000 0.460 54 V N 0.953 120.878 119.914 0.018 0.000 2.295 54 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 54 V C 2.456 178.560 176.094 0.017 0.000 1.049 54 V CA 1.005 63.315 62.300 0.015 0.000 1.024 54 V CB -0.301 31.531 31.823 0.014 0.000 0.648 54 V HN 0.144 nan 8.190 nan 0.000 0.447 55 L N -0.739 120.497 121.223 0.022 0.000 2.042 55 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 55 L C 2.233 179.115 176.870 0.020 0.000 1.076 55 L CA 1.772 56.627 54.840 0.024 0.000 0.749 55 L CB -1.008 41.069 42.059 0.030 0.000 0.893 55 L HN 0.245 nan 8.230 nan 0.000 0.432 56 L N -1.281 119.953 121.223 0.020 0.000 2.083 56 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 56 L C 2.574 179.453 176.870 0.015 0.000 1.083 56 L CA 1.114 55.965 54.840 0.018 0.000 0.752 56 L CB -0.676 41.394 42.059 0.017 0.000 0.899 56 L HN 0.269 nan 8.230 nan 0.000 0.433 57 A N -0.034 122.794 122.820 0.014 0.000 1.972 57 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 57 A C 2.108 179.699 177.584 0.011 0.000 1.169 57 A CA 1.415 53.459 52.037 0.011 0.000 0.635 57 A CB -0.283 18.723 19.000 0.010 0.000 0.810 57 A HN 0.323 nan 8.150 nan 0.000 0.446 58 K N -1.019 119.388 120.400 0.013 0.000 2.505 58 K HA 0.228 4.548 4.320 -0.000 0.000 0.192 58 K C 0.836 177.443 176.600 0.012 0.000 1.025 58 K CA 0.397 56.691 56.287 0.012 0.000 1.086 58 K CB -0.164 32.345 32.500 0.014 0.000 0.840 58 K HN 0.617 nan 8.250 nan 0.000 0.514 59 G N 2.006 110.813 108.800 0.012 0.000 2.221 59 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 59 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 59 G C 0.246 175.152 174.900 0.010 0.000 1.041 59 G CA 0.291 45.398 45.100 0.011 0.000 0.807 59 G HN 0.262 nan 8.290 nan 0.000 0.502 60 V N -2.901 117.020 119.914 0.012 0.000 2.843 60 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 60 V C 1.340 177.437 176.094 0.005 0.000 1.065 60 V CA 0.706 63.011 62.300 0.009 0.000 1.116 60 V CB 1.096 32.926 31.823 0.012 0.000 0.968 60 V HN 0.222 nan 8.190 nan 0.000 0.487 61 K N 2.585 122.982 120.400 -0.005 0.000 2.379 61 K HA 0.626 4.946 4.320 -0.000 0.000 0.194 61 K C 0.414 177.001 176.600 -0.022 0.000 1.031 61 K CA 1.011 57.291 56.287 -0.013 0.000 1.037 61 K CB 0.588 33.074 32.500 -0.023 0.000 0.824 61 K HN 1.110 nan 8.250 nan 0.000 0.516 62 A N 0.233 123.038 122.820 -0.025 0.000 2.605 62 A HA 0.593 4.912 4.320 -0.000 0.000 0.294 62 A C -1.830 175.738 177.584 -0.028 0.000 1.062 62 A CA -0.821 51.194 52.037 -0.037 0.000 0.682 62 A CB 0.934 19.884 19.000 -0.083 0.000 1.278 62 A HN 0.051 nan 8.150 nan 0.000 0.410 63 L N 0.713 121.918 121.223 -0.030 0.000 2.346 63 L HA 0.816 5.156 4.340 -0.000 0.000 0.274 63 L C 0.244 177.094 176.870 -0.034 0.000 1.007 63 L CA -0.734 54.093 54.840 -0.021 0.000 0.818 63 L CB 2.228 44.271 42.059 -0.027 0.000 1.284 63 L HN 0.955 nan 8.230 nan 0.000 0.424 64 A N 4.502 127.342 122.820 0.034 0.000 2.363 64 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 64 A C -0.865 176.924 177.584 0.341 0.000 1.237 64 A CA -0.389 51.723 52.037 0.126 0.000 0.773 64 A CB 0.475 19.470 19.000 -0.008 0.000 1.153 64 A HN 0.436 nan 8.150 nan 0.000 0.473 65 I N 2.415 123.148 120.570 0.271 0.000 2.404 65 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 65 I C -0.032 176.082 176.117 -0.005 0.000 0.992 65 I CA -0.433 60.971 61.300 0.173 0.000 1.149 65 I CB 1.673 39.700 38.000 0.046 0.000 1.315 65 I HN 0.775 nan 8.210 nan 0.000 0.446 66 N N 7.557 126.122 118.700 -0.224 0.000 2.609 66 N HA 0.316 5.056 4.740 -0.000 0.000 0.234 66 N C -0.623 174.872 175.510 -0.025 0.000 1.001 66 N CA -0.493 52.306 53.050 -0.418 0.000 0.926 66 N CB 0.829 38.904 38.487 -0.687 0.000 1.130 66 N HN 0.490 nan 8.380 nan 0.000 0.510 67 L N 2.537 123.783 121.223 0.039 0.000 2.506 67 L HA -0.032 4.307 4.340 -0.000 0.000 0.281 67 L C 1.822 178.710 176.870 0.030 0.000 1.228 67 L CA -0.305 54.573 54.840 0.063 0.000 0.850 67 L CB 0.879 42.939 42.059 0.002 0.000 1.110 67 L HN 0.320 nan 8.230 nan 0.000 0.496 68 V N -0.132 119.830 119.914 0.081 0.000 2.300 68 V HA -0.077 4.043 4.120 -0.000 0.000 0.241 68 V C 0.492 176.579 176.094 -0.011 0.000 1.034 68 V CA 1.363 63.726 62.300 0.106 0.000 1.021 68 V CB -0.227 31.704 31.823 0.179 0.000 0.662 68 V HN 0.833 nan 8.190 nan 0.000 0.458 69 D N -0.331 120.066 120.400 -0.006 0.000 2.414 69 D HA 0.269 4.909 4.640 -0.000 0.000 0.232 69 D C -1.937 174.315 176.300 -0.081 0.000 1.070 69 D CA -2.480 51.498 54.000 -0.037 0.000 0.839 69 D CB 2.049 42.844 40.800 -0.008 0.000 1.079 69 D HN 0.005 nan 8.370 nan 0.000 0.521 70 P HA -0.121 nan 4.420 nan 0.000 0.218 70 P C 0.890 178.082 177.300 -0.179 0.000 1.146 70 P CA 1.017 63.999 63.100 -0.196 0.000 0.813 70 P CB 0.189 31.753 31.700 -0.226 0.000 0.778 71 A N -0.315 122.434 122.820 -0.117 0.000 2.168 71 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 71 A C 2.065 179.598 177.584 -0.084 0.000 1.152 71 A CA 1.251 53.231 52.037 -0.096 0.000 0.716 71 A CB -1.103 17.859 19.000 -0.064 0.000 0.794 71 A HN 0.211 nan 8.150 nan 0.000 0.465 72 A N -0.705 122.071 122.820 -0.073 0.000 2.278 72 A HA 0.529 4.848 4.320 -0.000 0.000 0.212 72 A C 1.996 179.556 177.584 -0.041 0.000 1.213 72 A CA 0.913 52.928 52.037 -0.037 0.000 0.840 72 A CB -0.589 18.412 19.000 0.001 0.000 0.866 72 A HN 0.773 nan 8.150 nan 0.000 0.489 73 A N -0.077 122.659 122.820 -0.141 0.000 1.933 73 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 73 A C 2.265 179.832 177.584 -0.028 0.000 1.175 73 A CA 1.809 53.715 52.037 -0.218 0.000 0.628 73 A CB -1.030 17.595 19.000 -0.624 0.000 0.814 73 A HN 0.664 nan 8.150 nan 0.000 0.444 74 G N -1.105 107.665 108.800 -0.051 0.000 2.418 74 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.217 74 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.217 74 G C 1.580 176.484 174.900 0.006 0.000 1.158 74 G CA 1.614 46.705 45.100 -0.016 0.000 0.771 74 G HN 0.415 nan 8.290 nan 0.000 0.545 75 T N 0.931 115.491 114.554 0.009 0.000 2.652 75 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 75 T C 2.545 177.268 174.700 0.039 0.000 1.039 75 T CA 1.518 63.629 62.100 0.017 0.000 1.153 75 T CB -0.414 68.465 68.868 0.017 0.000 0.863 75 T HN 0.046 nan 8.240 nan 0.000 0.428 76 V N 1.170 121.141 119.914 0.094 0.000 2.343 76 V HA -0.130 3.989 4.120 -0.000 0.000 0.247 76 V C 2.381 178.539 176.094 0.106 0.000 1.051 76 V CA 1.409 63.791 62.300 0.137 0.000 1.036 76 V CB -0.613 31.378 31.823 0.280 0.000 0.654 76 V HN 0.477 nan 8.190 nan 0.000 0.451 77 I N -0.291 120.361 120.570 0.136 0.000 2.286 77 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 77 I C 2.602 178.598 176.117 -0.203 0.000 1.115 77 I CA 1.180 62.479 61.300 -0.001 0.000 1.392 77 I CB -0.289 37.746 38.000 0.059 0.000 1.065 77 I HN 0.301 nan 8.210 nan 0.000 0.418 78 E N 1.064 121.197 120.200 -0.112 0.000 2.072 78 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 78 E C 2.087 178.622 176.600 -0.108 0.000 0.985 78 E CA 1.101 57.427 56.400 -0.124 0.000 0.801 78 E CB -0.230 29.431 29.700 -0.064 0.000 0.750 78 E HN 0.465 nan 8.360 nan 0.000 0.452 79 K N 0.634 120.997 120.400 -0.061 0.000 2.026 79 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 79 K C 2.166 178.736 176.600 -0.049 0.000 1.048 79 K CA 1.332 57.598 56.287 -0.035 0.000 0.929 79 K CB -0.176 32.323 32.500 -0.002 0.000 0.713 79 K HN 0.070 nan 8.250 nan 0.000 0.439 80 A N 1.644 124.421 122.820 -0.070 0.000 1.930 80 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 80 A C 2.130 179.658 177.584 -0.093 0.000 1.175 80 A CA 1.206 53.217 52.037 -0.043 0.000 0.627 80 A CB -0.461 18.558 19.000 0.032 0.000 0.815 80 A HN 0.205 nan 8.150 nan 0.000 0.443 81 R N -0.525 119.773 120.500 -0.338 0.000 2.096 81 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 81 R C 2.231 178.484 176.300 -0.078 0.000 1.139 81 R CA 1.656 57.552 56.100 -0.341 0.000 0.952 81 R CB -0.796 29.244 30.300 -0.432 0.000 0.854 81 R HN 0.493 nan 8.270 nan 0.000 0.436 82 G N -0.234 108.526 108.800 -0.066 0.000 2.499 82 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 82 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 82 G C 1.027 175.930 174.900 0.005 0.000 1.109 82 G CA 0.702 45.789 45.100 -0.023 0.000 0.749 82 G HN 0.464 nan 8.290 nan 0.000 0.568 83 Q N -0.965 118.847 119.800 0.020 0.000 2.149 83 Q HA 0.115 4.455 4.340 -0.000 0.000 0.221 83 Q C 0.217 176.256 176.000 0.066 0.000 0.807 83 Q CA -0.416 55.408 55.803 0.036 0.000 1.000 83 Q CB 0.621 29.377 28.738 0.030 0.000 1.157 83 Q HN 0.271 nan 8.270 nan 0.000 0.487 84 N N 0.918 119.678 118.700 0.101 0.000 2.727 84 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 84 N C -1.167 174.443 175.510 0.166 0.000 1.048 84 N CA 0.406 53.559 53.050 0.172 0.000 0.714 84 N CB -1.043 37.512 38.487 0.114 0.000 0.959 84 N HN 0.041 nan 8.380 nan 0.000 0.544 85 V N 1.300 121.323 119.914 0.183 0.000 2.481 85 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 85 V C -1.749 174.453 176.094 0.181 0.000 1.042 85 V CA -1.283 61.094 62.300 0.128 0.000 0.928 85 V CB 1.764 33.635 31.823 0.079 0.000 0.986 85 V HN 0.062 nan 8.190 nan 0.000 0.462 86 P HA 0.226 nan 4.420 nan 0.000 0.275 86 P C -0.901 176.432 177.300 0.055 0.000 1.228 86 P CA -0.019 63.110 63.100 0.049 0.000 0.786 86 P CB 1.267 32.963 31.700 -0.007 0.000 0.927 87 V N 3.800 123.754 119.914 0.067 0.000 2.577 87 V HA 0.324 4.443 4.120 -0.000 0.000 0.303 87 V C -0.985 175.042 176.094 -0.112 0.000 1.042 87 V CA -0.835 61.411 62.300 -0.091 0.000 0.872 87 V CB 2.166 33.890 31.823 -0.165 0.000 0.998 87 V HN 0.182 nan 8.190 nan 0.000 0.423 88 V N 8.090 127.928 119.914 -0.127 0.000 2.311 88 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 88 V C -0.203 175.908 176.094 0.029 0.000 1.022 88 V CA -0.446 61.850 62.300 -0.006 0.000 0.830 88 V CB 0.742 32.530 31.823 -0.057 0.000 1.012 88 V HN 0.714 nan 8.190 nan 0.000 0.452 89 F N 5.698 125.827 119.950 0.298 0.000 2.418 89 F HA 0.683 5.210 4.527 -0.001 0.000 0.341 89 F C 0.084 176.092 175.800 0.346 0.000 1.120 89 F CA -0.402 57.806 58.000 0.347 0.000 1.232 89 F CB 0.967 40.202 39.000 0.391 0.000 1.175 89 F HN 0.546 nan 8.300 nan 0.000 0.569 90 F N 1.140 121.271 119.950 0.302 0.000 2.641 90 F HA 0.341 4.868 4.527 -0.000 0.000 0.308 90 F C 0.164 176.084 175.800 0.200 0.000 1.105 90 F CA -1.404 56.600 58.000 0.008 0.000 0.964 90 F CB 1.010 39.958 39.000 -0.087 0.000 1.294 90 F HN 0.616 nan 8.300 nan 0.000 0.442 91 N N 0.873 119.704 118.700 0.219 0.000 2.624 91 N HA -0.264 4.475 4.740 -0.000 0.000 0.222 91 N C -0.801 174.840 175.510 0.218 0.000 0.908 91 N CA 2.030 55.225 53.050 0.242 0.000 1.919 91 N CB -0.653 37.951 38.487 0.195 0.000 0.893 91 N HN 0.841 nan 8.380 nan 0.000 0.549 92 K N 1.886 122.354 120.400 0.113 0.000 2.367 92 K HA 0.227 4.547 4.320 -0.000 0.000 0.263 92 K C -0.642 175.864 176.600 -0.156 0.000 1.000 92 K CA -0.312 55.871 56.287 -0.173 0.000 0.891 92 K CB 1.715 34.029 32.500 -0.310 0.000 1.117 92 K HN 0.209 nan 8.250 nan 0.000 0.443 93 E N 5.050 125.027 120.200 -0.371 0.000 2.223 93 E HA 0.133 4.483 4.350 -0.000 0.000 0.282 93 E C -2.081 174.167 176.600 -0.586 0.000 1.046 93 E CA -1.942 53.941 56.400 -0.861 0.000 0.857 93 E CB 0.716 29.907 29.700 -0.847 0.000 1.055 93 E HN 0.229 nan 8.360 nan 0.000 0.409 94 P HA -0.003 nan 4.420 nan 0.000 0.274 94 P C -0.654 176.441 177.300 -0.342 0.000 1.256 94 P CA -0.493 62.320 63.100 -0.478 0.000 0.795 94 P CB 0.777 32.086 31.700 -0.652 0.000 1.038 95 S N 0.371 115.923 115.700 -0.247 0.000 2.579 95 S HA 0.067 4.536 4.470 -0.000 0.000 0.275 95 S C 1.339 175.857 174.600 -0.136 0.000 1.345 95 S CA -0.295 57.807 58.200 -0.163 0.000 1.031 95 S CB 0.664 63.791 63.200 -0.120 0.000 0.892 95 S HN 0.413 nan 8.310 nan 0.000 0.529 96 R N 2.294 122.736 120.500 -0.097 0.000 2.081 96 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 96 R C 2.153 178.424 176.300 -0.049 0.000 1.131 96 R CA 2.321 58.382 56.100 -0.065 0.000 0.960 96 R CB -0.917 29.357 30.300 -0.043 0.000 0.856 96 R HN 0.891 nan 8.270 nan 0.000 0.436 97 K N -0.372 119.999 120.400 -0.047 0.000 2.097 97 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 97 K C 1.831 178.414 176.600 -0.029 0.000 1.049 97 K CA 1.490 57.758 56.287 -0.032 0.000 0.933 97 K CB -0.297 32.184 32.500 -0.032 0.000 0.717 97 K HN 0.220 nan 8.250 nan 0.000 0.442 98 A N 1.406 124.194 122.820 -0.054 0.000 1.858 98 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 98 A C 2.071 179.656 177.584 0.002 0.000 1.190 98 A CA 1.372 53.379 52.037 -0.050 0.000 0.617 98 A CB -0.753 18.170 19.000 -0.128 0.000 0.827 98 A HN 0.343 nan 8.150 nan 0.000 0.443 99 L N 0.131 121.343 121.223 -0.017 0.000 2.079 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 99 L C 1.494 178.378 176.870 0.024 0.000 1.081 99 L CA 2.215 57.072 54.840 0.028 0.000 0.752 99 L CB -0.650 41.407 42.059 -0.005 0.000 0.896 99 L HN 0.357 nan 8.230 nan 0.000 0.433 100 D N -1.859 118.546 120.400 0.007 0.000 2.277 100 D HA -0.077 4.562 4.640 -0.000 0.000 0.208 100 D C 2.329 178.650 176.300 0.035 0.000 0.962 100 D CA 1.100 55.103 54.000 0.004 0.000 0.865 100 D CB 0.008 40.806 40.800 -0.004 0.000 0.939 100 D HN 0.450 nan 8.370 nan 0.000 0.510 101 S N -1.148 114.588 115.700 0.060 0.000 2.481 101 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 101 S C 0.594 175.301 174.600 0.179 0.000 0.996 101 S CA 0.012 58.262 58.200 0.084 0.000 0.942 101 S CB -0.210 63.025 63.200 0.058 0.000 0.768 101 S HN 0.386 nan 8.310 nan 0.000 0.520 102 Y N 0.395 120.698 120.300 0.005 0.000 2.386 102 Y HA 0.334 4.884 4.550 -0.000 0.000 0.334 102 Y C -0.285 175.601 175.900 -0.022 0.000 1.002 102 Y CA -1.124 56.982 58.100 0.010 0.000 1.068 102 Y CB 1.419 39.905 38.460 0.044 0.000 1.203 102 Y HN -0.100 nan 8.280 nan 0.000 0.443 103 D N 3.343 123.654 120.400 -0.148 0.000 2.182 103 D HA -0.127 4.512 4.640 -0.000 0.000 0.201 103 D C 0.529 176.582 176.300 -0.412 0.000 0.986 103 D CA 1.571 55.427 54.000 -0.240 0.000 0.847 103 D CB 0.318 41.040 40.800 -0.129 0.000 0.942 103 D HN 0.540 nan 8.370 nan 0.000 0.467 104 K N -0.066 119.858 120.400 -0.793 0.000 2.570 104 K HA 0.390 4.709 4.320 -0.000 0.000 0.210 104 K C -0.256 176.148 176.600 -0.326 0.000 1.048 104 K CA -0.267 55.699 56.287 -0.535 0.000 1.167 104 K CB 1.280 33.431 32.500 -0.581 0.000 0.892 104 K HN -0.063 nan 8.250 nan 0.000 0.480 105 A N 0.897 123.529 122.820 -0.312 0.000 2.276 105 A HA 0.586 4.906 4.320 -0.000 0.000 0.316 105 A C -1.190 176.301 177.584 -0.154 0.000 1.229 105 A CA -0.406 51.667 52.037 0.060 0.000 0.851 105 A CB 0.245 19.463 19.000 0.363 0.000 1.165 105 A HN 0.196 nan 8.150 nan 0.000 0.513 106 Y N 0.064 120.451 120.300 0.146 0.000 2.602 106 Y HA 0.597 5.147 4.550 -0.001 0.000 0.342 106 Y C -0.742 175.334 175.900 0.293 0.000 1.029 106 Y CA -0.597 57.589 58.100 0.145 0.000 1.080 106 Y CB 2.135 40.612 38.460 0.029 0.000 1.284 106 Y HN 0.683 nan 8.280 nan 0.000 0.485 107 Y N 0.629 121.101 120.300 0.285 0.000 2.421 107 Y HA 0.709 5.259 4.550 -0.001 0.000 0.339 107 Y C -1.819 174.175 175.900 0.157 0.000 0.996 107 Y CA -1.303 56.941 58.100 0.240 0.000 1.046 107 Y CB 1.482 40.045 38.460 0.171 0.000 1.226 107 Y HN 0.352 nan 8.280 nan 0.000 0.445 108 V N 6.778 126.176 119.914 -0.860 0.000 2.407 108 V HA 0.884 5.003 4.120 -0.000 0.000 0.291 108 V C 0.069 175.669 176.094 -0.824 0.000 1.018 108 V CA 0.406 62.332 62.300 -0.622 0.000 0.842 108 V CB 0.710 32.302 31.823 -0.384 0.000 0.996 108 V HN 1.072 nan 8.190 nan 0.000 0.426 109 G N 3.759 112.286 108.800 -0.455 0.000 2.704 109 G HA2 0.679 4.639 3.960 -0.000 0.000 0.118 109 G HA3 0.679 4.639 3.960 -0.000 0.000 0.118 109 G C -0.351 174.545 174.900 -0.007 0.000 1.197 109 G CA 0.477 45.502 45.100 -0.126 0.000 1.152 109 G HN 0.892 nan 8.290 nan 0.000 0.571 110 T N -1.992 112.633 114.554 0.119 0.000 2.841 110 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 110 T C -1.903 172.899 174.700 0.169 0.000 1.166 110 T CA -0.237 61.894 62.100 0.050 0.000 1.007 110 T CB 2.300 71.089 68.868 -0.131 0.000 1.253 110 T HN 0.425 nan 8.240 nan 0.000 0.511 111 D N 0.617 121.119 120.400 0.171 0.000 2.422 111 D HA 0.383 5.023 4.640 -0.000 0.000 0.227 111 D C 1.204 177.646 176.300 0.236 0.000 1.190 111 D CA -0.146 53.949 54.000 0.159 0.000 0.905 111 D CB 0.432 41.296 40.800 0.106 0.000 1.034 111 D HN 0.472 nan 8.370 nan 0.000 0.507 112 S N 3.602 119.416 115.700 0.190 0.000 2.374 112 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 112 S C 1.761 176.346 174.600 -0.025 0.000 1.037 112 S CA 1.752 60.044 58.200 0.153 0.000 1.024 112 S CB -0.192 63.086 63.200 0.130 0.000 0.861 112 S HN 0.757 nan 8.310 nan 0.000 0.456 113 K N 1.912 122.240 120.400 -0.121 0.000 2.103 113 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 113 K C 2.004 178.410 176.600 -0.324 0.000 1.048 113 K CA 1.793 57.838 56.287 -0.404 0.000 0.930 113 K CB -0.343 31.668 32.500 -0.815 0.000 0.716 113 K HN 0.498 nan 8.250 nan 0.000 0.444 114 E N 1.514 121.611 120.200 -0.172 0.000 2.118 114 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 114 E C 1.842 178.320 176.600 -0.202 0.000 0.992 114 E CA 1.768 58.111 56.400 -0.095 0.000 0.804 114 E CB -0.104 29.643 29.700 0.079 0.000 0.741 114 E HN 0.576 nan 8.360 nan 0.000 0.458 115 S N -0.454 114.956 115.700 -0.485 0.000 2.423 115 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 115 S C 2.106 176.503 174.600 -0.338 0.000 1.014 115 S CA 0.835 58.577 58.200 -0.763 0.000 0.965 115 S CB -0.446 61.848 63.200 -1.510 0.000 0.785 115 S HN 0.387 nan 8.310 nan 0.000 0.495 116 G N 1.858 110.535 108.800 -0.205 0.000 2.394 116 G HA2 0.019 3.979 3.960 -0.000 0.000 0.214 116 G HA3 0.019 3.979 3.960 -0.000 0.000 0.214 116 G C 1.399 176.273 174.900 -0.043 0.000 1.176 116 G CA 0.806 45.868 45.100 -0.063 0.000 0.786 116 G HN 0.549 nan 8.290 nan 0.000 0.533 117 I N 0.570 121.111 120.570 -0.049 0.000 2.202 117 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 117 I C 2.645 178.735 176.117 -0.046 0.000 1.091 117 I CA 0.771 62.057 61.300 -0.024 0.000 1.368 117 I CB -0.179 37.803 38.000 -0.030 0.000 1.058 117 I HN 0.123 nan 8.210 nan 0.000 0.410 118 I N 0.173 120.706 120.570 -0.063 0.000 2.208 118 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 118 I C 2.686 178.777 176.117 -0.044 0.000 1.097 118 I CA 1.483 62.759 61.300 -0.039 0.000 1.363 118 I CB -0.420 37.559 38.000 -0.034 0.000 1.051 118 I HN 0.352 nan 8.210 nan 0.000 0.413 119 Q N 0.765 120.517 119.800 -0.081 0.000 2.050 119 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 119 Q C 2.286 178.191 176.000 -0.158 0.000 0.980 119 Q CA 1.894 57.644 55.803 -0.089 0.000 0.840 119 Q CB -0.311 28.367 28.738 -0.100 0.000 0.898 119 Q HN 0.592 nan 8.270 nan 0.000 0.424 120 G N 0.536 109.248 108.800 -0.147 0.000 2.440 120 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.218 120 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.218 120 G C 0.930 175.753 174.900 -0.129 0.000 1.154 120 G CA 1.134 46.130 45.100 -0.174 0.000 0.767 120 G HN 0.358 nan 8.290 nan 0.000 0.552 121 D N 0.269 120.630 120.400 -0.065 0.000 2.144 121 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 121 D C 2.631 178.946 176.300 0.026 0.000 0.978 121 D CA 0.337 54.329 54.000 -0.013 0.000 0.833 121 D CB -0.166 40.639 40.800 0.010 0.000 0.961 121 D HN 0.293 nan 8.370 nan 0.000 0.470 122 L N 0.283 121.526 121.223 0.033 0.000 2.056 122 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 122 L C 2.459 179.433 176.870 0.173 0.000 1.078 122 L CA 0.660 55.606 54.840 0.175 0.000 0.749 122 L CB -0.220 41.965 42.059 0.211 0.000 0.901 122 L HN 0.009 nan 8.230 nan 0.000 0.433 123 I N -0.207 120.215 120.570 -0.248 0.000 2.179 123 I HA -0.307 3.862 4.170 -0.000 0.000 0.242 123 I C 2.825 178.973 176.117 0.051 0.000 1.088 123 I CA 1.231 62.279 61.300 -0.420 0.000 1.357 123 I CB -0.525 37.046 38.000 -0.716 0.000 1.051 123 I HN 0.206 nan 8.210 nan 0.000 0.409 124 A N 0.946 123.762 122.820 -0.007 0.000 1.892 124 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 124 A C 2.406 180.086 177.584 0.161 0.000 1.188 124 A CA 2.313 54.394 52.037 0.074 0.000 0.631 124 A CB -0.668 18.337 19.000 0.009 0.000 0.822 124 A HN 0.424 nan 8.150 nan 0.000 0.447 125 K N -1.263 119.215 120.400 0.131 0.000 2.009 125 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 125 K C 1.991 178.609 176.600 0.031 0.000 1.049 125 K CA 1.744 58.072 56.287 0.068 0.000 0.929 125 K CB -0.425 32.106 32.500 0.052 0.000 0.714 125 K HN 0.696 nan 8.250 nan 0.000 0.440 126 H N -1.140 118.048 119.070 0.197 0.000 2.428 126 H HA -0.156 4.400 4.556 -0.001 0.000 0.296 126 H C 1.878 177.172 175.328 -0.056 0.000 1.062 126 H CA 1.305 57.445 56.048 0.152 0.000 1.350 126 H CB -0.141 29.971 29.762 0.582 0.000 1.403 126 H HN 0.536 nan 8.280 nan 0.000 0.533 127 W N 1.997 123.370 121.300 0.122 0.000 2.358 127 W HA -0.146 4.514 4.660 -0.001 0.000 0.303 127 W C 2.190 178.652 176.519 -0.095 0.000 1.208 127 W CA 1.533 58.926 57.345 0.080 0.000 1.274 127 W CB -0.142 29.430 29.460 0.186 0.000 1.138 127 W HN 0.094 nan 8.180 nan 0.000 0.515 128 A N 0.748 123.610 122.820 0.070 0.000 2.015 128 A HA 0.032 4.351 4.320 -0.000 0.000 0.219 128 A C 2.043 179.507 177.584 -0.199 0.000 1.163 128 A CA 1.969 53.961 52.037 -0.075 0.000 0.646 128 A CB -1.039 17.978 19.000 0.028 0.000 0.806 128 A HN 0.292 nan 8.150 nan 0.000 0.448 129 A N -0.917 121.756 122.820 -0.245 0.000 2.178 129 A HA 0.146 4.466 4.320 -0.000 0.000 0.211 129 A C 0.616 177.956 177.584 -0.407 0.000 1.157 129 A CA 0.105 51.973 52.037 -0.283 0.000 0.780 129 A CB 0.002 18.840 19.000 -0.270 0.000 0.828 129 A HN 0.426 nan 8.150 nan 0.000 0.476 130 N N 0.812 119.139 118.700 -0.623 0.000 2.790 130 N HA 0.090 4.830 4.740 -0.000 0.000 0.256 130 N C 0.263 175.331 175.510 -0.737 0.000 1.409 130 N CA -0.043 52.496 53.050 -0.852 0.000 0.799 130 N CB 1.089 38.475 38.487 -1.836 0.000 1.170 130 N HN 0.658 nan 8.380 nan 0.000 0.507 131 Q N -0.535 118.972 119.800 -0.488 0.000 2.436 131 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 131 Q C 1.482 177.287 176.000 -0.325 0.000 0.965 131 Q CA 0.882 56.405 55.803 -0.466 0.000 0.910 131 Q CB -0.080 28.459 28.738 -0.331 0.000 0.980 131 Q HN 0.358 nan 8.270 nan 0.000 0.491 132 G N 0.590 109.252 108.800 -0.231 0.000 2.470 132 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 132 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 132 G C 0.486 175.466 174.900 0.133 0.000 1.121 132 G CA 0.217 45.291 45.100 -0.043 0.000 0.766 132 G HN 0.365 nan 8.290 nan 0.000 0.553 133 W N 0.755 121.964 121.300 -0.152 0.000 2.425 133 W HA 0.150 4.809 4.660 -0.001 0.000 0.277 133 W C 0.574 177.073 176.519 -0.033 0.000 1.231 133 W CA -0.320 57.000 57.345 -0.041 0.000 1.248 133 W CB -0.509 28.988 29.460 0.062 0.000 1.117 133 W HN 0.118 nan 8.180 nan 0.000 0.568 134 D N 1.056 121.414 120.400 -0.070 0.000 2.489 134 D HA 0.034 4.674 4.640 -0.000 0.000 0.237 134 D C 1.539 177.909 176.300 0.118 0.000 1.212 134 D CA 0.247 54.293 54.000 0.077 0.000 1.058 134 D CB -0.157 40.575 40.800 -0.113 0.000 1.098 134 D HN 0.028 nan 8.370 nan 0.000 0.509 135 L N 2.115 123.437 121.223 0.166 0.000 2.079 135 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 135 L C 1.898 178.818 176.870 0.084 0.000 1.081 135 L CA 0.999 55.905 54.840 0.110 0.000 0.752 135 L CB -0.460 41.663 42.059 0.105 0.000 0.896 135 L HN 0.348 nan 8.230 nan 0.000 0.433 136 N N -0.292 118.467 118.700 0.097 0.000 2.268 136 N HA -0.056 4.684 4.740 -0.000 0.000 0.204 136 N C 0.151 175.703 175.510 0.069 0.000 1.124 136 N CA -0.078 53.015 53.050 0.071 0.000 0.838 136 N CB -0.054 38.471 38.487 0.063 0.000 0.994 136 N HN 0.148 nan 8.380 nan 0.000 0.489 137 K N 0.624 121.069 120.400 0.076 0.000 3.078 137 K HA -0.184 4.136 4.320 -0.000 0.000 0.261 137 K C -0.491 176.153 176.600 0.073 0.000 0.947 137 K CA 1.140 57.463 56.287 0.060 0.000 0.702 137 K CB -0.996 31.523 32.500 0.031 0.000 1.318 137 K HN 0.565 nan 8.250 nan 0.000 0.473 138 D N -0.981 119.482 120.400 0.105 0.000 2.349 138 D HA 0.100 4.739 4.640 -0.000 0.000 0.214 138 D C 1.162 177.540 176.300 0.129 0.000 1.063 138 D CA 0.557 54.614 54.000 0.095 0.000 0.847 138 D CB 0.159 41.007 40.800 0.080 0.000 0.933 138 D HN 0.358 nan 8.370 nan 0.000 0.513 139 G N 0.042 108.953 108.800 0.184 0.000 2.175 139 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 139 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 139 G C 0.034 175.127 174.900 0.320 0.000 0.979 139 G CA 0.448 45.698 45.100 0.250 0.000 0.663 139 G HN 0.500 nan 8.290 nan 0.000 0.533 140 Q N -0.685 119.277 119.800 0.270 0.000 2.306 140 Q HA 0.658 4.998 4.340 -0.000 0.000 0.265 140 Q C 0.102 176.149 176.000 0.079 0.000 1.022 140 Q CA -0.938 54.946 55.803 0.135 0.000 0.853 140 Q CB 1.927 30.706 28.738 0.067 0.000 1.327 140 Q HN 0.375 nan 8.270 nan 0.000 0.449 141 I N 2.351 122.785 120.570 -0.228 0.000 2.337 141 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 141 I C -0.227 175.879 176.117 -0.019 0.000 1.046 141 I CA -0.384 60.701 61.300 -0.359 0.000 1.324 141 I CB 0.801 38.370 38.000 -0.717 0.000 1.409 141 I HN 0.381 nan 8.210 nan 0.000 0.494 142 Q N 6.815 126.643 119.800 0.047 0.000 2.377 142 Q HA 0.411 4.751 4.340 -0.000 0.000 0.249 142 Q C -0.831 175.187 176.000 0.030 0.000 1.005 142 Q CA -0.069 55.735 55.803 0.001 0.000 0.912 142 Q CB 0.709 29.444 28.738 -0.004 0.000 1.223 142 Q HN 0.507 nan 8.270 nan 0.000 0.459 143 F N 0.791 120.658 119.950 -0.138 0.000 2.618 143 F HA 0.896 5.423 4.527 -0.000 0.000 0.332 143 F C -0.741 174.942 175.800 -0.194 0.000 1.061 143 F CA -1.580 56.335 58.000 -0.142 0.000 0.974 143 F CB 0.847 39.760 39.000 -0.146 0.000 1.310 143 F HN 0.172 nan 8.300 nan 0.000 0.491 144 V N 0.698 120.574 119.914 -0.062 0.000 2.914 144 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 144 V C -1.690 174.502 176.094 0.164 0.000 1.084 144 V CA -1.007 61.132 62.300 -0.268 0.000 0.963 144 V CB 1.612 33.139 31.823 -0.494 0.000 1.025 144 V HN 1.156 nan 8.190 nan 0.000 0.432 145 L N 3.667 124.972 121.223 0.137 0.000 2.438 145 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 145 L C -1.471 175.572 176.870 0.289 0.000 0.972 145 L CA -0.676 54.316 54.840 0.254 0.000 0.831 145 L CB 1.928 44.168 42.059 0.301 0.000 1.273 145 L HN 0.782 nan 8.230 nan 0.000 0.405 146 L N 5.375 126.740 121.223 0.238 0.000 2.264 146 L HA 0.438 4.777 4.340 -0.000 0.000 0.287 146 L C -0.077 176.814 176.870 0.036 0.000 1.039 146 L CA -0.264 54.672 54.840 0.159 0.000 0.829 146 L CB 1.262 43.389 42.059 0.114 0.000 1.211 146 L HN 0.558 nan 8.230 nan 0.000 0.427 147 K N 1.696 122.077 120.400 -0.032 0.000 2.144 147 K HA 0.500 4.820 4.320 -0.000 0.000 0.270 147 K C 0.479 176.831 176.600 -0.414 0.000 1.005 147 K CA -0.321 55.864 56.287 -0.169 0.000 0.932 147 K CB 1.406 33.836 32.500 -0.118 0.000 1.021 147 K HN 0.614 nan 8.250 nan 0.000 0.462 148 G N 1.734 110.045 108.800 -0.816 0.000 2.494 148 G HA2 0.082 4.042 3.960 -0.000 0.000 0.270 148 G HA3 0.082 4.042 3.960 -0.000 0.000 0.270 148 G C -0.878 173.320 174.900 -1.170 0.000 1.423 148 G CA -0.512 43.486 45.100 -1.835 0.000 1.055 148 G HN 0.717 nan 8.290 nan 0.000 0.536 149 E N 1.261 120.667 120.200 -1.322 0.000 2.480 149 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 149 E C -2.126 174.344 176.600 -0.216 0.000 0.984 149 E CA -0.862 55.272 56.400 -0.444 0.000 0.930 149 E CB 0.549 30.213 29.700 -0.060 0.000 0.936 149 E HN 0.094 nan 8.360 nan 0.000 0.466 150 P HA -0.009 nan 4.420 nan 0.000 0.268 150 P C 0.682 177.977 177.300 -0.009 0.000 1.204 150 P CA 0.653 63.711 63.100 -0.069 0.000 0.768 150 P CB 0.796 32.460 31.700 -0.060 0.000 0.842 151 G N 1.307 110.113 108.800 0.010 0.000 2.253 151 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.251 151 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.251 151 G C 0.323 175.265 174.900 0.070 0.000 0.998 151 G CA -0.127 44.985 45.100 0.021 0.000 0.621 151 G HN 0.779 nan 8.290 nan 0.000 0.524 152 H N 2.623 121.701 119.070 0.013 0.000 2.899 152 H HA 0.320 4.876 4.556 -0.001 0.000 0.303 152 H C -0.962 174.425 175.328 0.098 0.000 1.042 152 H CA -1.052 55.049 56.048 0.089 0.000 1.479 152 H CB 1.388 31.297 29.762 0.246 0.000 1.493 152 H HN 0.090 nan 8.280 nan 0.000 0.534 153 P HA -0.176 nan 4.420 nan 0.000 0.217 153 P C 1.007 178.489 177.300 0.304 0.000 1.151 153 P CA 1.346 64.553 63.100 0.178 0.000 0.849 153 P CB 0.487 32.204 31.700 0.028 0.000 0.787 154 D N -1.094 119.635 120.400 0.549 0.000 2.117 154 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 154 D C 2.033 178.519 176.300 0.310 0.000 0.982 154 D CA 1.499 55.719 54.000 0.367 0.000 0.828 154 D CB -0.719 40.260 40.800 0.297 0.000 0.967 154 D HN 0.048 nan 8.370 nan 0.000 0.464 155 A N 1.447 124.462 122.820 0.325 0.000 1.902 155 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 155 A C 2.026 179.640 177.584 0.050 0.000 1.181 155 A CA 1.293 53.358 52.037 0.047 0.000 0.623 155 A CB -0.280 18.563 19.000 -0.262 0.000 0.818 155 A HN 0.080 nan 8.150 nan 0.000 0.443 156 E N -0.053 120.206 120.200 0.098 0.000 2.107 156 E HA -0.058 4.291 4.350 -0.000 0.000 0.191 156 E C 2.307 178.967 176.600 0.100 0.000 0.982 156 E CA 1.128 57.568 56.400 0.067 0.000 0.809 156 E CB -0.546 29.191 29.700 0.062 0.000 0.756 156 E HN 0.577 nan 8.360 nan 0.000 0.459 157 A N 1.644 124.556 122.820 0.152 0.000 1.897 157 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 157 A C 2.210 179.931 177.584 0.228 0.000 1.181 157 A CA 1.133 53.316 52.037 0.243 0.000 0.620 157 A CB -0.367 18.725 19.000 0.153 0.000 0.821 157 A HN 0.067 nan 8.150 nan 0.000 0.443 158 R N -0.952 119.617 120.500 0.114 0.000 2.092 158 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 158 R C 2.228 178.546 176.300 0.030 0.000 1.119 158 R CA 1.782 57.913 56.100 0.052 0.000 0.970 158 R CB -0.562 29.756 30.300 0.029 0.000 0.864 158 R HN 0.507 nan 8.270 nan 0.000 0.440 159 T N -0.113 114.454 114.554 0.021 0.000 2.777 159 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 159 T C 1.782 176.448 174.700 -0.056 0.000 1.040 159 T CA 1.741 63.830 62.100 -0.020 0.000 1.141 159 T CB -0.166 68.691 68.868 -0.018 0.000 0.868 159 T HN 0.292 nan 8.240 nan 0.000 0.444 160 T N 0.747 115.268 114.554 -0.055 0.000 2.770 160 T HA -0.027 4.322 4.350 -0.000 0.000 0.263 160 T C 1.567 176.076 174.700 -0.318 0.000 1.039 160 T CA 1.067 63.047 62.100 -0.200 0.000 1.142 160 T CB -0.404 68.287 68.868 -0.294 0.000 0.868 160 T HN 0.427 nan 8.240 nan 0.000 0.435 161 Y N 0.367 120.622 120.300 -0.075 0.000 2.519 161 Y HA 0.152 4.702 4.550 -0.000 0.000 0.287 161 Y C 2.346 178.173 175.900 -0.122 0.000 1.128 161 Y CA -0.162 57.887 58.100 -0.086 0.000 1.282 161 Y CB -0.326 38.092 38.460 -0.070 0.000 1.027 161 Y HN 0.018 nan 8.280 nan 0.000 0.551 162 V N -0.101 119.792 119.914 -0.035 0.000 2.358 162 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 162 V C 1.925 177.887 176.094 -0.220 0.000 1.047 162 V CA 1.730 63.948 62.300 -0.137 0.000 1.035 162 V CB -0.333 31.381 31.823 -0.182 0.000 0.658 162 V HN 0.285 nan 8.190 nan 0.000 0.452 163 I N 0.189 120.606 120.570 -0.256 0.000 2.233 163 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 163 I C 2.417 178.409 176.117 -0.208 0.000 1.093 163 I CA 1.786 62.909 61.300 -0.296 0.000 1.380 163 I CB -1.534 36.292 38.000 -0.291 0.000 1.067 163 I HN 0.374 nan 8.210 nan 0.000 0.413 164 K N 0.838 121.121 120.400 -0.195 0.000 2.074 164 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 164 K C 2.093 178.635 176.600 -0.096 0.000 1.048 164 K CA 1.978 58.168 56.287 -0.162 0.000 0.926 164 K CB 0.024 32.376 32.500 -0.247 0.000 0.713 164 K HN 0.085 nan 8.250 nan 0.000 0.444 165 E N 0.863 121.025 120.200 -0.065 0.000 2.051 165 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 165 E C 1.946 178.498 176.600 -0.079 0.000 0.991 165 E CA 1.332 57.709 56.400 -0.040 0.000 0.799 165 E CB -0.232 29.454 29.700 -0.024 0.000 0.748 165 E HN 0.332 nan 8.360 nan 0.000 0.449 166 L N 0.448 121.590 121.223 -0.135 0.000 1.994 166 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 166 L C 2.170 178.966 176.870 -0.123 0.000 1.071 166 L CA 1.409 56.153 54.840 -0.161 0.000 0.745 166 L CB -0.577 41.327 42.059 -0.259 0.000 0.892 166 L HN 0.206 nan 8.230 nan 0.000 0.431 167 N N -0.044 118.584 118.700 -0.121 0.000 2.104 167 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 167 N C 1.456 176.933 175.510 -0.056 0.000 1.024 167 N CA 1.423 54.421 53.050 -0.086 0.000 0.853 167 N CB -0.475 37.961 38.487 -0.084 0.000 1.008 167 N HN 0.282 nan 8.380 nan 0.000 0.424 168 D N 0.788 121.158 120.400 -0.050 0.000 2.144 168 D HA -0.070 4.569 4.640 -0.000 0.000 0.199 168 D C 1.325 177.613 176.300 -0.019 0.000 0.984 168 D CA 0.909 54.893 54.000 -0.027 0.000 0.834 168 D CB -0.065 40.727 40.800 -0.013 0.000 0.955 168 D HN 0.261 nan 8.370 nan 0.000 0.465 169 K N -0.325 120.059 120.400 -0.027 0.000 2.525 169 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 169 K C 0.970 177.567 176.600 -0.004 0.000 1.029 169 K CA 0.589 56.868 56.287 -0.013 0.000 1.029 169 K CB 0.536 33.027 32.500 -0.015 0.000 0.814 169 K HN 0.197 nan 8.250 nan 0.000 0.503 170 G N 1.760 110.553 108.800 -0.012 0.000 2.131 170 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 170 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 170 G C 0.012 174.913 174.900 0.002 0.000 0.990 170 G CA -0.353 44.746 45.100 -0.000 0.000 0.671 170 G HN 0.250 nan 8.290 nan 0.000 0.521 171 I N 1.125 121.676 120.570 -0.032 0.000 2.330 171 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 171 I C 0.601 176.658 176.117 -0.100 0.000 1.001 171 I CA -0.728 60.535 61.300 -0.063 0.000 1.193 171 I CB 1.309 39.222 38.000 -0.145 0.000 1.345 171 I HN -0.057 nan 8.210 nan 0.000 0.461 172 K N 4.474 124.838 120.400 -0.060 0.000 2.326 172 K HA 0.366 4.686 4.320 -0.000 0.000 0.275 172 K C 0.056 176.605 176.600 -0.085 0.000 1.018 172 K CA -0.134 56.124 56.287 -0.048 0.000 0.962 172 K CB 0.892 33.389 32.500 -0.005 0.000 0.953 172 K HN 0.683 nan 8.250 nan 0.000 0.475 173 T N -0.967 113.562 114.554 -0.042 0.000 2.906 173 T HA 0.360 4.709 4.350 -0.000 0.000 0.295 173 T C -0.969 173.796 174.700 0.108 0.000 1.061 173 T CA -1.011 61.106 62.100 0.028 0.000 1.000 173 T CB 1.802 70.670 68.868 0.000 0.000 1.103 173 T HN 0.588 nan 8.240 nan 0.000 0.486 174 E N 1.528 121.798 120.200 0.118 0.000 2.216 174 E HA 0.216 4.566 4.350 -0.000 0.000 0.260 174 E C -0.718 175.663 176.600 -0.364 0.000 0.880 174 E CA -0.565 55.804 56.400 -0.052 0.000 0.765 174 E CB 1.494 31.145 29.700 -0.082 0.000 1.174 174 E HN 0.719 nan 8.360 nan 0.000 0.417 175 Q N 5.957 125.453 119.800 -0.506 0.000 2.307 175 Q HA 0.101 4.440 4.340 -0.000 0.000 0.261 175 Q C 0.124 175.705 176.000 -0.698 0.000 1.051 175 Q CA -0.052 55.102 55.803 -1.081 0.000 0.911 175 Q CB 0.706 29.096 28.738 -0.579 0.000 1.227 175 Q HN 0.808 nan 8.270 nan 0.000 0.418 176 L N 2.167 122.956 121.223 -0.723 0.000 2.168 176 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 176 L C 0.596 177.127 176.870 -0.564 0.000 1.078 176 L CA 0.674 55.207 54.840 -0.511 0.000 0.780 176 L CB 0.135 41.928 42.059 -0.444 0.000 0.939 176 L HN 0.605 nan 8.230 nan 0.000 0.451 177 Q N -0.066 119.284 119.800 -0.750 0.000 2.377 177 Q HA 0.551 4.891 4.340 -0.000 0.000 0.279 177 Q C -1.473 174.152 176.000 -0.625 0.000 1.049 177 Q CA -0.268 55.025 55.803 -0.849 0.000 0.825 177 Q CB 3.504 31.149 28.738 -1.821 0.000 1.401 177 Q HN 0.040 nan 8.270 nan 0.000 0.404 178 L N 1.642 122.706 121.223 -0.265 0.000 2.516 178 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 178 L C -1.813 175.155 176.870 0.163 0.000 0.957 178 L CA -0.199 54.625 54.840 -0.027 0.000 0.860 178 L CB 1.652 43.690 42.059 -0.035 0.000 1.265 178 L HN 0.523 nan 8.230 nan 0.000 0.403 179 D N 1.463 122.046 120.400 0.304 0.000 2.599 179 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 179 D C -1.322 175.023 176.300 0.076 0.000 1.232 179 D CA -0.118 54.002 54.000 0.202 0.000 0.819 179 D CB 2.854 43.820 40.800 0.275 0.000 1.401 179 D HN 0.411 nan 8.370 nan 0.000 0.429 180 T N -0.288 114.256 114.554 -0.015 0.000 2.909 180 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 180 T C 0.185 174.820 174.700 -0.109 0.000 1.005 180 T CA 0.061 62.102 62.100 -0.098 0.000 1.084 180 T CB 0.935 69.721 68.868 -0.137 0.000 0.975 180 T HN 0.339 nan 8.240 nan 0.000 0.509 181 A N 4.577 127.313 122.820 -0.140 0.000 2.609 181 A HA 0.384 4.703 4.320 -0.000 0.000 0.286 181 A C 1.099 178.628 177.584 -0.091 0.000 1.138 181 A CA -0.253 51.720 52.037 -0.107 0.000 0.960 181 A CB -0.172 18.772 19.000 -0.094 0.000 1.208 181 A HN 0.889 nan 8.150 nan 0.000 0.541 182 M N -2.122 117.366 119.600 -0.186 0.000 2.436 182 M HA -0.281 4.199 4.480 -0.000 0.000 0.197 182 M C 0.076 176.386 176.300 0.018 0.000 0.442 182 M CA 1.226 56.415 55.300 -0.185 0.000 0.473 182 M CB -2.669 29.922 32.600 -0.014 0.000 1.685 182 M HN 0.907 nan 8.290 nan 0.000 0.835 183 W N -1.926 119.386 121.300 0.020 0.000 2.303 183 W HA -0.252 4.407 4.660 -0.000 0.000 0.267 183 W C 0.289 176.838 176.519 0.050 0.000 1.054 183 W CA 0.777 58.141 57.345 0.031 0.000 0.501 183 W CB -1.472 28.028 29.460 0.066 0.000 2.076 183 W HN 0.539 nan 8.180 nan 0.000 1.317 184 D N -0.405 120.130 120.400 0.225 0.000 2.168 184 D HA 0.371 5.010 4.640 -0.000 0.000 0.246 184 D C 1.149 177.501 176.300 0.087 0.000 1.050 184 D CA 0.506 54.595 54.000 0.147 0.000 0.857 184 D CB 1.445 42.313 40.800 0.113 0.000 1.169 184 D HN -0.105 nan 8.370 nan 0.000 0.453 185 T N 2.228 116.829 114.554 0.078 0.000 2.708 185 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 185 T C 1.834 176.546 174.700 0.020 0.000 1.037 185 T CA 1.455 63.584 62.100 0.047 0.000 1.146 185 T CB -0.293 68.602 68.868 0.044 0.000 0.865 185 T HN 0.550 nan 8.240 nan 0.000 0.435 186 A N 1.399 124.231 122.820 0.020 0.000 1.902 186 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 186 A C 2.311 179.882 177.584 -0.021 0.000 1.181 186 A CA 1.490 53.527 52.037 0.001 0.000 0.623 186 A CB -0.656 18.348 19.000 0.007 0.000 0.818 186 A HN 0.548 nan 8.150 nan 0.000 0.443 187 Q N -0.751 119.037 119.800 -0.021 0.000 2.124 187 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 187 Q C 2.418 178.357 176.000 -0.101 0.000 0.977 187 Q CA 1.253 57.023 55.803 -0.054 0.000 0.850 187 Q CB -0.361 28.352 28.738 -0.041 0.000 0.901 187 Q HN 0.693 nan 8.270 nan 0.000 0.429 188 A N 1.561 124.335 122.820 -0.076 0.000 1.902 188 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 188 A C 2.016 179.517 177.584 -0.139 0.000 1.181 188 A CA 1.545 53.514 52.037 -0.113 0.000 0.623 188 A CB -0.398 18.576 19.000 -0.042 0.000 0.818 188 A HN 0.206 nan 8.150 nan 0.000 0.443 189 K N -0.520 119.831 120.400 -0.082 0.000 2.057 189 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 189 K C 1.282 177.821 176.600 -0.101 0.000 1.049 189 K CA 1.803 58.051 56.287 -0.066 0.000 0.931 189 K CB -0.192 32.291 32.500 -0.028 0.000 0.714 189 K HN 0.370 nan 8.250 nan 0.000 0.440 190 D N 0.507 120.837 120.400 -0.116 0.000 2.117 190 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 190 D C 1.888 178.041 176.300 -0.244 0.000 0.982 190 D CA 0.889 54.810 54.000 -0.132 0.000 0.828 190 D CB 0.047 40.786 40.800 -0.102 0.000 0.967 190 D HN 0.094 nan 8.370 nan 0.000 0.464 191 K N 0.329 120.512 120.400 -0.361 0.000 2.026 191 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 191 K C 2.083 178.114 176.600 -0.950 0.000 1.048 191 K CA 0.585 56.443 56.287 -0.714 0.000 0.929 191 K CB -0.527 31.445 32.500 -0.879 0.000 0.713 191 K HN 0.164 nan 8.250 nan 0.000 0.439 192 M N 1.901 121.135 119.600 -0.611 0.000 2.108 192 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 192 M C 1.618 177.821 176.300 -0.162 0.000 1.066 192 M CA 1.694 56.821 55.300 -0.288 0.000 1.107 192 M CB -0.434 32.108 32.600 -0.096 0.000 1.356 192 M HN 0.032 nan 8.290 nan 0.000 0.406 193 D N -0.290 120.025 120.400 -0.141 0.000 2.104 193 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 193 D C 1.889 178.165 176.300 -0.041 0.000 0.994 193 D CA 1.830 55.815 54.000 -0.025 0.000 0.830 193 D CB -0.230 40.591 40.800 0.035 0.000 0.959 193 D HN 0.445 nan 8.370 nan 0.000 0.452 194 A N 0.241 123.001 122.820 -0.100 0.000 1.883 194 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 194 A C 2.202 179.839 177.584 0.088 0.000 1.186 194 A CA 1.445 53.455 52.037 -0.044 0.000 0.624 194 A CB -1.229 17.701 19.000 -0.116 0.000 0.822 194 A HN 0.366 nan 8.150 nan 0.000 0.444 195 W N -0.143 121.116 121.300 -0.068 0.000 2.363 195 W HA 0.004 4.664 4.660 -0.001 0.000 0.296 195 W C 1.878 178.322 176.519 -0.126 0.000 1.212 195 W CA 0.597 57.890 57.345 -0.087 0.000 1.260 195 W CB -1.194 28.215 29.460 -0.085 0.000 1.131 195 W HN 0.251 nan 8.180 nan 0.000 0.530 196 L N 0.091 121.320 121.223 0.011 0.000 2.552 196 L HA -0.049 4.290 4.340 -0.000 0.000 0.227 196 L C 1.554 178.335 176.870 -0.150 0.000 1.146 196 L CA 0.739 55.441 54.840 -0.230 0.000 0.858 196 L CB -0.474 41.155 42.059 -0.717 0.000 0.969 196 L HN -0.199 nan 8.230 nan 0.000 0.451 197 S N -0.895 114.802 115.700 -0.005 0.000 2.539 197 S HA 0.269 4.739 4.470 -0.000 0.000 0.221 197 S C 0.738 175.377 174.600 0.065 0.000 0.987 197 S CA -0.012 58.238 58.200 0.084 0.000 0.929 197 S CB 0.753 64.024 63.200 0.119 0.000 0.832 197 S HN 0.434 nan 8.310 nan 0.000 0.492 198 G N 1.829 110.664 108.800 0.059 0.000 2.887 198 G HA2 0.494 4.454 3.960 -0.000 0.000 0.277 198 G HA3 0.494 4.454 3.960 -0.000 0.000 0.277 198 G C -2.191 172.723 174.900 0.024 0.000 1.346 198 G CA -1.392 43.738 45.100 0.050 0.000 1.058 198 G HN -0.041 nan 8.290 nan 0.000 0.535 199 P HA -0.058 nan 4.420 nan 0.000 0.218 199 P C 1.086 178.372 177.300 -0.023 0.000 1.148 199 P CA 1.089 64.186 63.100 -0.007 0.000 0.822 199 P CB 0.129 31.822 31.700 -0.011 0.000 0.784 200 N N -1.063 117.611 118.700 -0.044 0.000 2.383 200 N HA 0.132 4.872 4.740 -0.000 0.000 0.192 200 N C 1.509 176.986 175.510 -0.054 0.000 1.141 200 N CA 0.132 53.140 53.050 -0.070 0.000 0.851 200 N CB -0.071 38.334 38.487 -0.138 0.000 0.976 200 N HN 0.040 nan 8.380 nan 0.000 0.465 201 A N 1.549 124.354 122.820 -0.026 0.000 1.927 201 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 201 A C 1.840 179.412 177.584 -0.021 0.000 1.185 201 A CA 1.713 53.737 52.037 -0.022 0.000 0.639 201 A CB -0.452 18.540 19.000 -0.015 0.000 0.820 201 A HN 0.296 nan 8.150 nan 0.000 0.451 202 N N -1.024 117.669 118.700 -0.011 0.000 2.467 202 N HA 0.041 4.781 4.740 -0.000 0.000 0.184 202 N C 1.341 176.850 175.510 -0.002 0.000 1.106 202 N CA 0.521 53.571 53.050 -0.001 0.000 0.892 202 N CB 0.138 38.630 38.487 0.008 0.000 0.969 202 N HN 0.494 nan 8.380 nan 0.000 0.454 203 K N 0.084 120.472 120.400 -0.020 0.000 2.356 203 K HA 0.169 4.489 4.320 -0.000 0.000 0.195 203 K C 0.044 176.632 176.600 -0.020 0.000 1.037 203 K CA 0.145 56.420 56.287 -0.019 0.000 1.014 203 K CB 0.596 33.069 32.500 -0.045 0.000 0.815 203 K HN 0.194 nan 8.250 nan 0.000 0.507 204 I N 2.351 122.899 120.570 -0.036 0.000 2.598 204 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 204 I C 1.120 177.246 176.117 0.014 0.000 1.140 204 I CA 0.559 61.838 61.300 -0.034 0.000 1.420 204 I CB 0.494 38.466 38.000 -0.047 0.000 1.387 204 I HN 0.146 nan 8.210 nan 0.000 0.553 205 E N 4.314 124.544 120.200 0.050 0.000 2.330 205 E HA 0.191 4.541 4.350 -0.000 0.000 0.200 205 E C -0.426 176.208 176.600 0.056 0.000 0.922 205 E CA 0.367 56.831 56.400 0.106 0.000 0.935 205 E CB 0.923 30.781 29.700 0.263 0.000 0.917 205 E HN 0.416 nan 8.360 nan 0.000 0.491 206 V N 1.338 121.291 119.914 0.067 0.000 2.888 206 V HA 0.275 4.395 4.120 -0.000 0.000 0.309 206 V C -0.784 175.370 176.094 0.100 0.000 1.114 206 V CA -0.949 61.385 62.300 0.057 0.000 0.940 206 V CB 2.463 34.347 31.823 0.101 0.000 1.021 206 V HN -0.171 nan 8.190 nan 0.000 0.426 207 V N 4.972 124.948 119.914 0.103 0.000 2.417 207 V HA 0.549 4.668 4.120 -0.000 0.000 0.291 207 V C -0.344 175.865 176.094 0.190 0.000 1.024 207 V CA -0.375 62.009 62.300 0.140 0.000 0.861 207 V CB 1.613 33.499 31.823 0.106 0.000 0.985 207 V HN 0.666 nan 8.190 nan 0.000 0.436 208 I N 4.217 124.895 120.570 0.179 0.000 2.354 208 I HA 0.770 4.940 4.170 -0.000 0.000 0.292 208 I C 0.281 176.478 176.117 0.133 0.000 0.989 208 I CA -0.382 60.998 61.300 0.134 0.000 1.188 208 I CB 1.717 39.717 38.000 -0.000 0.000 1.342 208 I HN 0.680 nan 8.210 nan 0.000 0.457 209 A N 4.534 127.427 122.820 0.121 0.000 2.374 209 A HA 0.456 4.776 4.320 -0.000 0.000 0.317 209 A C 0.231 177.871 177.584 0.092 0.000 1.094 209 A CA -0.707 51.393 52.037 0.105 0.000 0.765 209 A CB 0.865 19.927 19.000 0.102 0.000 1.268 209 A HN 0.840 nan 8.150 nan 0.000 0.438 210 N N 0.382 119.138 118.700 0.092 0.000 2.459 210 N HA -0.095 4.644 4.740 -0.000 0.000 0.181 210 N C 0.008 175.660 175.510 0.237 0.000 1.046 210 N CA 0.888 54.023 53.050 0.140 0.000 0.904 210 N CB 0.062 38.608 38.487 0.100 0.000 0.964 210 N HN 0.801 nan 8.380 nan 0.000 0.444 211 N N -1.057 117.776 118.700 0.221 0.000 2.825 211 N HA 0.104 4.844 4.740 -0.000 0.000 0.253 211 N C -0.588 174.992 175.510 0.116 0.000 1.426 211 N CA -0.544 52.603 53.050 0.163 0.000 0.851 211 N CB 0.736 39.332 38.487 0.182 0.000 1.470 211 N HN -0.358 nan 8.380 nan 0.000 0.517 212 D N 0.315 120.761 120.400 0.077 0.000 2.144 212 D HA -0.004 4.635 4.640 -0.000 0.000 0.200 212 D C 1.721 178.067 176.300 0.077 0.000 0.978 212 D CA 2.002 56.040 54.000 0.065 0.000 0.833 212 D CB -0.429 40.404 40.800 0.056 0.000 0.961 212 D HN 0.698 nan 8.370 nan 0.000 0.470 213 A N 0.597 123.477 122.820 0.102 0.000 1.908 213 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 213 A C 2.264 179.905 177.584 0.095 0.000 1.181 213 A CA 1.426 53.524 52.037 0.102 0.000 0.627 213 A CB -0.522 18.557 19.000 0.131 0.000 0.818 213 A HN 0.163 nan 8.150 nan 0.000 0.445 214 M N -0.816 118.853 119.600 0.116 0.000 2.132 214 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 214 M C 2.571 178.906 176.300 0.059 0.000 1.065 214 M CA 1.294 56.644 55.300 0.084 0.000 1.122 214 M CB -0.412 32.244 32.600 0.093 0.000 1.365 214 M HN 0.476 nan 8.290 nan 0.000 0.411 215 A N 0.413 123.273 122.820 0.066 0.000 1.940 215 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 215 A C 2.105 179.704 177.584 0.025 0.000 1.176 215 A CA 1.694 53.757 52.037 0.043 0.000 0.631 215 A CB -0.651 18.370 19.000 0.036 0.000 0.814 215 A HN 0.477 nan 8.150 nan 0.000 0.446 216 M N -0.763 118.855 119.600 0.030 0.000 2.175 216 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 216 M C 2.264 178.575 176.300 0.018 0.000 1.063 216 M CA 1.289 56.601 55.300 0.021 0.000 1.119 216 M CB -0.470 32.147 32.600 0.028 0.000 1.377 216 M HN 0.501 nan 8.290 nan 0.000 0.415 217 G N -0.031 108.781 108.800 0.020 0.000 2.408 217 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.217 217 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.217 217 G C 1.638 176.538 174.900 0.000 0.000 1.150 217 G CA 0.862 45.966 45.100 0.007 0.000 0.776 217 G HN 0.520 nan 8.290 nan 0.000 0.542 218 A N 0.219 123.043 122.820 0.006 0.000 1.898 218 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 218 A C 2.581 180.172 177.584 0.012 0.000 1.181 218 A CA 1.641 53.684 52.037 0.011 0.000 0.620 218 A CB -0.597 18.425 19.000 0.036 0.000 0.819 218 A HN 0.224 nan 8.150 nan 0.000 0.442 219 V N 0.322 120.240 119.914 0.006 0.000 2.287 219 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 219 V C 2.616 178.717 176.094 0.013 0.000 1.053 219 V CA 2.217 64.517 62.300 0.000 0.000 1.027 219 V CB -0.664 31.154 31.823 -0.009 0.000 0.646 219 V HN 0.514 nan 8.190 nan 0.000 0.447 220 E N 0.124 120.333 120.200 0.015 0.000 2.077 220 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 220 E C 2.329 178.953 176.600 0.039 0.000 0.989 220 E CA 1.542 57.955 56.400 0.021 0.000 0.800 220 E CB -0.487 29.222 29.700 0.015 0.000 0.746 220 E HN 0.587 nan 8.360 nan 0.000 0.452 221 A N 0.927 123.774 122.820 0.045 0.000 1.898 221 A HA -0.097 4.222 4.320 -0.000 0.000 0.216 221 A C 2.400 180.065 177.584 0.135 0.000 1.181 221 A CA 0.885 52.976 52.037 0.091 0.000 0.620 221 A CB -0.636 18.390 19.000 0.044 0.000 0.819 221 A HN 0.170 nan 8.150 nan 0.000 0.442 222 L N -0.610 120.654 121.223 0.069 0.000 2.017 222 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 222 L C 2.638 179.558 176.870 0.084 0.000 1.073 222 L CA 1.636 56.513 54.840 0.062 0.000 0.745 222 L CB -0.433 41.638 42.059 0.020 0.000 0.894 222 L HN 0.346 nan 8.230 nan 0.000 0.432 223 K N -0.039 120.396 120.400 0.058 0.000 2.063 223 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 223 K C 2.150 178.780 176.600 0.051 0.000 1.048 223 K CA 1.520 57.834 56.287 0.044 0.000 0.928 223 K CB -0.237 32.279 32.500 0.027 0.000 0.713 223 K HN 0.308 nan 8.250 nan 0.000 0.442 224 A N 0.646 123.503 122.820 0.062 0.000 2.019 224 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 224 A C 1.406 178.970 177.584 -0.033 0.000 1.164 224 A CA 1.248 53.291 52.037 0.010 0.000 0.644 224 A CB -0.425 18.571 19.000 -0.007 0.000 0.805 224 A HN 0.338 nan 8.150 nan 0.000 0.449 225 H N -1.666 117.408 119.070 0.007 0.000 2.520 225 H HA 0.086 4.642 4.556 -0.000 0.000 0.284 225 H C 0.009 175.344 175.328 0.012 0.000 1.037 225 H CA 0.185 56.240 56.048 0.011 0.000 1.168 225 H CB -0.027 29.745 29.762 0.016 0.000 1.497 225 H HN 0.552 nan 8.280 nan 0.000 0.547 226 N N 1.755 120.515 118.700 0.100 0.000 2.696 226 N HA -0.173 4.567 4.740 -0.000 0.000 0.256 226 N C -0.321 175.231 175.510 0.069 0.000 1.031 226 N CA 0.397 53.485 53.050 0.064 0.000 0.730 226 N CB -0.428 38.085 38.487 0.044 0.000 0.894 226 N HN 0.281 nan 8.380 nan 0.000 0.544 227 K N -0.448 119.993 120.400 0.068 0.000 3.012 227 K HA 0.147 4.467 4.320 -0.000 0.000 0.207 227 K C 1.056 177.668 176.600 0.019 0.000 1.130 227 K CA 0.509 56.822 56.287 0.043 0.000 1.021 227 K CB 0.283 32.807 32.500 0.040 0.000 0.736 227 K HN 0.397 nan 8.250 nan 0.000 0.448 228 S N -0.227 115.486 115.700 0.022 0.000 2.474 228 S HA -0.119 4.350 4.470 -0.000 0.000 0.235 228 S C 1.768 176.366 174.600 -0.004 0.000 0.997 228 S CA 1.480 59.684 58.200 0.007 0.000 0.949 228 S CB -0.140 63.069 63.200 0.015 0.000 0.766 228 S HN 0.265 nan 8.310 nan 0.000 0.517 229 S N 0.796 116.500 115.700 0.006 0.000 2.555 229 S HA 0.248 4.718 4.470 -0.000 0.000 0.230 229 S C 0.608 175.171 174.600 -0.063 0.000 0.978 229 S CA -0.317 57.889 58.200 0.009 0.000 0.934 229 S CB -0.801 62.425 63.200 0.044 0.000 0.766 229 S HN 0.600 nan 8.310 nan 0.000 0.533 230 I N 4.033 124.546 120.570 -0.094 0.000 2.416 230 I HA 0.291 4.460 4.170 -0.000 0.000 0.288 230 I C -2.194 173.770 176.117 -0.256 0.000 1.051 230 I CA -2.424 58.772 61.300 -0.173 0.000 1.375 230 I CB 0.939 38.886 38.000 -0.088 0.000 1.407 230 I HN 0.084 nan 8.210 nan 0.000 0.516 231 P HA 0.227 nan 4.420 nan 0.000 0.278 231 P C -0.858 176.255 177.300 -0.312 0.000 1.238 231 P CA -0.212 62.582 63.100 -0.510 0.000 0.794 231 P CB 1.566 32.693 31.700 -0.955 0.000 0.955 232 V N 3.219 122.906 119.914 -0.379 0.000 2.540 232 V HA 0.443 4.562 4.120 -0.000 0.000 0.302 232 V C -0.318 175.520 176.094 -0.427 0.000 1.035 232 V CA -0.389 61.777 62.300 -0.223 0.000 0.873 232 V CB 1.242 32.991 31.823 -0.123 0.000 0.992 232 V HN 0.378 nan 8.190 nan 0.000 0.428 233 F N 1.964 121.883 119.950 -0.053 0.000 2.508 233 F HA 0.858 5.385 4.527 -0.001 0.000 0.325 233 F C 0.803 176.587 175.800 -0.026 0.000 1.090 233 F CA -0.276 57.695 58.000 -0.048 0.000 0.945 233 F CB 2.333 41.302 39.000 -0.052 0.000 1.156 233 F HN 0.656 nan 8.300 nan 0.000 0.463 234 G N 0.714 109.586 108.800 0.121 0.000 3.222 234 G HA2 0.753 4.712 3.960 -0.000 0.000 0.263 234 G HA3 0.753 4.712 3.960 -0.000 0.000 0.263 234 G C -1.881 173.053 174.900 0.056 0.000 1.312 234 G CA -0.891 44.256 45.100 0.079 0.000 0.934 234 G HN 0.474 nan 8.290 nan 0.000 0.577 235 V N 0.033 119.965 119.914 0.029 0.000 2.777 235 V HA 0.613 4.732 4.120 -0.000 0.000 0.306 235 V C -0.601 175.477 176.094 -0.027 0.000 1.112 235 V CA -0.366 61.925 62.300 -0.016 0.000 0.917 235 V CB 1.990 33.778 31.823 -0.057 0.000 1.018 235 V HN 0.917 nan 8.190 nan 0.000 0.426 236 D N 2.846 123.234 120.400 -0.019 0.000 3.618 236 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 236 D C 0.877 177.216 176.300 0.065 0.000 0.422 236 D CA 1.110 55.101 54.000 -0.015 0.000 0.748 236 D CB -0.770 40.027 40.800 -0.005 0.000 1.574 236 D HN 1.715 nan 8.370 nan 0.000 0.491 237 A N 1.071 123.915 122.820 0.041 0.000 2.800 237 A HA -0.201 4.119 4.320 -0.000 0.000 0.292 237 A C 0.358 177.991 177.584 0.081 0.000 1.474 237 A CA 0.983 53.038 52.037 0.031 0.000 0.744 237 A CB -2.374 16.614 19.000 -0.020 0.000 1.044 237 A HN 0.382 nan 8.150 nan 0.000 0.489 238 L N -1.328 119.952 121.223 0.095 0.000 2.483 238 L HA 0.093 4.433 4.340 -0.000 0.000 0.275 238 L C -0.541 176.375 176.870 0.076 0.000 1.220 238 L CA -1.127 53.776 54.840 0.106 0.000 0.833 238 L CB 0.090 42.211 42.059 0.104 0.000 1.102 238 L HN 0.172 nan 8.230 nan 0.000 0.490 239 P HA -0.193 nan 4.420 nan 0.000 0.216 239 P C 0.984 178.313 177.300 0.048 0.000 1.150 239 P CA 1.318 64.452 63.100 0.058 0.000 0.843 239 P CB 0.129 31.858 31.700 0.048 0.000 0.787 240 E N -0.128 120.098 120.200 0.042 0.000 2.110 240 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 240 E C 2.021 178.641 176.600 0.032 0.000 0.988 240 E CA 1.286 57.707 56.400 0.035 0.000 0.804 240 E CB -0.815 28.905 29.700 0.034 0.000 0.745 240 E HN 0.203 nan 8.360 nan 0.000 0.458 241 A N 1.473 124.315 122.820 0.037 0.000 1.970 241 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 241 A C 2.222 179.819 177.584 0.021 0.000 1.170 241 A CA 0.563 52.615 52.037 0.025 0.000 0.645 241 A CB -0.460 18.555 19.000 0.026 0.000 0.816 241 A HN 0.137 nan 8.150 nan 0.000 0.447 242 L N -0.651 120.593 121.223 0.036 0.000 2.083 242 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 242 L C 3.062 179.957 176.870 0.041 0.000 1.083 242 L CA 1.016 55.883 54.840 0.045 0.000 0.752 242 L CB -0.541 41.563 42.059 0.074 0.000 0.899 242 L HN 0.449 nan 8.230 nan 0.000 0.433 243 A N 0.131 122.972 122.820 0.036 0.000 1.933 243 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 243 A C 2.213 179.809 177.584 0.021 0.000 1.175 243 A CA 1.341 53.396 52.037 0.030 0.000 0.628 243 A CB -0.573 18.443 19.000 0.027 0.000 0.814 243 A HN 0.382 nan 8.150 nan 0.000 0.444 244 L N -0.673 120.557 121.223 0.012 0.000 2.217 244 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 244 L C 2.393 179.256 176.870 -0.012 0.000 1.107 244 L CA 0.578 55.416 54.840 -0.003 0.000 0.783 244 L CB -0.449 41.602 42.059 -0.012 0.000 0.919 244 L HN 0.240 nan 8.230 nan 0.000 0.442 245 V N 0.019 119.930 119.914 -0.005 0.000 2.323 245 V HA -0.257 3.862 4.120 -0.000 0.000 0.244 245 V C 2.537 178.643 176.094 0.019 0.000 1.041 245 V CA 1.595 63.891 62.300 -0.007 0.000 1.025 245 V CB -0.392 31.431 31.823 0.001 0.000 0.656 245 V HN 0.381 nan 8.190 nan 0.000 0.451 246 K N 0.016 120.435 120.400 0.032 0.000 2.074 246 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 246 K C 2.351 178.971 176.600 0.033 0.000 1.048 246 K CA 1.903 58.214 56.287 0.040 0.000 0.926 246 K CB -0.245 32.280 32.500 0.041 0.000 0.713 246 K HN 0.379 nan 8.250 nan 0.000 0.444 247 S N -1.168 114.546 115.700 0.023 0.000 2.423 247 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 247 S C 1.176 175.788 174.600 0.020 0.000 1.014 247 S CA 1.073 59.285 58.200 0.020 0.000 0.965 247 S CB 0.122 63.329 63.200 0.012 0.000 0.785 247 S HN 0.689 nan 8.310 nan 0.000 0.495 248 G N 0.135 108.944 108.800 0.015 0.000 2.175 248 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 248 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 248 G C 0.797 175.688 174.900 -0.015 0.000 0.982 248 G CA 0.420 45.529 45.100 0.015 0.000 0.641 248 G HN 0.666 nan 8.290 nan 0.000 0.527 249 A N -1.157 121.648 122.820 -0.025 0.000 2.014 249 A HA 0.598 4.918 4.320 -0.000 0.000 0.218 249 A C 1.030 178.560 177.584 -0.091 0.000 1.163 249 A CA 1.464 53.475 52.037 -0.044 0.000 0.652 249 A CB 0.114 19.100 19.000 -0.023 0.000 0.808 249 A HN 1.047 nan 8.150 nan 0.000 0.449 250 L N -1.288 119.868 121.223 -0.112 0.000 2.313 250 L HA 0.659 4.998 4.340 -0.000 0.000 0.283 250 L C 1.055 177.763 176.870 -0.270 0.000 1.013 250 L CA 0.235 54.963 54.840 -0.188 0.000 0.816 250 L CB 1.544 43.528 42.059 -0.125 0.000 1.236 250 L HN 0.114 nan 8.230 nan 0.000 0.419 251 A N 3.142 125.646 122.820 -0.526 0.000 2.021 251 A HA 0.610 4.930 4.320 -0.000 0.000 0.216 251 A C 0.830 178.058 177.584 -0.593 0.000 1.163 251 A CA 0.996 52.643 52.037 -0.651 0.000 0.676 251 A CB -0.353 18.012 19.000 -1.058 0.000 0.818 251 A HN 0.848 nan 8.150 nan 0.000 0.453 252 G N -3.210 105.296 108.800 -0.490 0.000 2.519 252 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 252 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 252 G C -0.874 174.035 174.900 0.015 0.000 1.507 252 G CA 0.405 45.444 45.100 -0.101 0.000 0.806 252 G HN 0.490 nan 8.290 nan 0.000 0.523 253 T N -1.854 112.716 114.554 0.026 0.000 2.647 253 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 253 T C -1.641 173.051 174.700 -0.014 0.000 1.126 253 T CA -0.269 61.840 62.100 0.015 0.000 1.040 253 T CB 1.793 70.653 68.868 -0.013 0.000 1.472 253 T HN 1.157 nan 8.240 nan 0.000 0.500 254 V N 2.312 122.209 119.914 -0.029 0.000 2.668 254 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 254 V C -0.628 175.474 176.094 0.013 0.000 1.071 254 V CA -0.925 61.358 62.300 -0.028 0.000 0.894 254 V CB 1.561 33.355 31.823 -0.048 0.000 1.008 254 V HN 0.883 nan 8.190 nan 0.000 0.425 255 L N 4.446 125.659 121.223 -0.015 0.000 2.477 255 L HA 0.374 4.713 4.340 -0.000 0.000 0.272 255 L C 0.214 177.185 176.870 0.168 0.000 1.157 255 L CA 0.757 55.621 54.840 0.040 0.000 0.889 255 L CB 0.257 42.312 42.059 -0.007 0.000 1.158 255 L HN 0.748 nan 8.230 nan 0.000 0.473 256 N N 3.428 122.214 118.700 0.143 0.000 2.457 256 N HA 0.096 4.835 4.740 -0.000 0.000 0.250 256 N C -0.960 174.646 175.510 0.160 0.000 0.982 256 N CA -0.417 52.660 53.050 0.046 0.000 0.941 256 N CB 0.656 39.051 38.487 -0.155 0.000 1.120 256 N HN 0.526 nan 8.380 nan 0.000 0.505 257 D N 3.431 123.875 120.400 0.074 0.000 2.455 257 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 257 D C 0.972 177.373 176.300 0.167 0.000 1.224 257 D CA -0.142 53.933 54.000 0.126 0.000 0.999 257 D CB 0.285 41.124 40.800 0.065 0.000 1.072 257 D HN 0.598 nan 8.370 nan 0.000 0.514 258 A N 4.269 127.218 122.820 0.215 0.000 1.933 258 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 258 A C 2.022 179.597 177.584 -0.016 0.000 1.175 258 A CA 0.956 53.014 52.037 0.034 0.000 0.628 258 A CB -0.183 18.689 19.000 -0.214 0.000 0.814 258 A HN 0.463 nan 8.150 nan 0.000 0.444 259 N N 0.445 119.156 118.700 0.018 0.000 2.120 259 N HA -0.136 4.603 4.740 -0.000 0.000 0.188 259 N C 1.435 176.974 175.510 0.047 0.000 1.024 259 N CA 1.820 54.879 53.050 0.015 0.000 0.852 259 N CB -0.683 37.823 38.487 0.032 0.000 1.003 259 N HN 0.707 nan 8.380 nan 0.000 0.424 260 N N 0.305 119.059 118.700 0.089 0.000 2.300 260 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 260 N C 1.613 177.107 175.510 -0.028 0.000 1.016 260 N CA 0.407 53.556 53.050 0.165 0.000 0.876 260 N CB 0.077 38.722 38.487 0.262 0.000 0.979 260 N HN 0.317 nan 8.380 nan 0.000 0.432 261 Q N 0.381 120.148 119.800 -0.056 0.000 2.119 261 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 261 Q C 2.166 178.044 176.000 -0.204 0.000 0.972 261 Q CA 1.213 56.928 55.803 -0.146 0.000 0.847 261 Q CB -0.025 28.700 28.738 -0.021 0.000 0.903 261 Q HN 0.396 nan 8.270 nan 0.000 0.433 262 A N 1.622 124.355 122.820 -0.145 0.000 1.877 262 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 262 A C 2.016 179.518 177.584 -0.137 0.000 1.186 262 A CA 1.676 53.606 52.037 -0.178 0.000 0.620 262 A CB -0.455 18.460 19.000 -0.142 0.000 0.822 262 A HN 0.203 nan 8.150 nan 0.000 0.443 263 K N -0.355 120.016 120.400 -0.047 0.000 2.025 263 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 263 K C 2.181 178.780 176.600 -0.002 0.000 1.049 263 K CA 1.235 57.583 56.287 0.101 0.000 0.933 263 K CB -0.343 32.309 32.500 0.253 0.000 0.714 263 K HN 0.344 nan 8.250 nan 0.000 0.438 264 A N 0.733 123.260 122.820 -0.488 0.000 1.902 264 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 264 A C 2.189 179.410 177.584 -0.605 0.000 1.181 264 A CA 2.198 53.532 52.037 -1.172 0.000 0.623 264 A CB -1.037 16.982 19.000 -1.634 0.000 0.818 264 A HN 0.451 nan 8.150 nan 0.000 0.443 265 T N -0.924 113.358 114.554 -0.453 0.000 2.708 265 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 265 T C 1.633 176.151 174.700 -0.303 0.000 1.037 265 T CA 1.621 63.466 62.100 -0.425 0.000 1.146 265 T CB -0.402 68.066 68.868 -0.667 0.000 0.865 265 T HN 0.486 nan 8.240 nan 0.000 0.435 266 F N 2.232 121.994 119.950 -0.314 0.000 2.084 266 F HA -0.129 4.397 4.527 -0.001 0.000 0.296 266 F C 2.071 177.787 175.800 -0.140 0.000 1.111 266 F CA 1.431 59.310 58.000 -0.202 0.000 1.224 266 F CB -0.249 38.662 39.000 -0.149 0.000 0.991 266 F HN 0.030 nan 8.300 nan 0.000 0.471 267 D N 0.639 120.993 120.400 -0.077 0.000 2.116 267 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 267 D C 2.252 178.417 176.300 -0.224 0.000 0.998 267 D CA 1.532 55.483 54.000 -0.082 0.000 0.836 267 D CB -0.598 40.349 40.800 0.246 0.000 0.951 267 D HN 0.245 nan 8.370 nan 0.000 0.449 268 L N 1.001 122.060 121.223 -0.272 0.000 1.994 268 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 268 L C 2.497 179.160 176.870 -0.345 0.000 1.071 268 L CA 1.562 56.209 54.840 -0.323 0.000 0.745 268 L CB -1.019 40.815 42.059 -0.374 0.000 0.892 268 L HN -0.040 nan 8.230 nan 0.000 0.431 269 A N -0.650 121.957 122.820 -0.355 0.000 1.892 269 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 269 A C 2.444 179.817 177.584 -0.351 0.000 1.188 269 A CA 2.302 54.144 52.037 -0.325 0.000 0.631 269 A CB -0.629 18.181 19.000 -0.317 0.000 0.822 269 A HN 0.397 nan 8.150 nan 0.000 0.447 270 K N -0.346 119.749 120.400 -0.508 0.000 2.026 270 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 270 K C 1.915 178.354 176.600 -0.268 0.000 1.048 270 K CA 1.786 57.801 56.287 -0.453 0.000 0.929 270 K CB -0.364 31.731 32.500 -0.675 0.000 0.713 270 K HN 0.666 nan 8.250 nan 0.000 0.439 271 N N 0.383 118.938 118.700 -0.242 0.000 2.043 271 N HA -0.167 4.572 4.740 -0.000 0.000 0.193 271 N C 1.955 177.368 175.510 -0.161 0.000 1.037 271 N CA 1.363 54.311 53.050 -0.169 0.000 0.851 271 N CB -0.094 38.303 38.487 -0.151 0.000 1.027 271 N HN 0.113 nan 8.380 nan 0.000 0.422 272 L N 0.615 121.720 121.223 -0.197 0.000 2.083 272 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 272 L C 2.536 179.336 176.870 -0.116 0.000 1.083 272 L CA 0.768 55.510 54.840 -0.162 0.000 0.752 272 L CB -0.497 41.437 42.059 -0.208 0.000 0.899 272 L HN 0.233 nan 8.230 nan 0.000 0.433 273 A N -0.411 122.330 122.820 -0.131 0.000 1.972 273 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 273 A C 1.743 179.281 177.584 -0.076 0.000 1.169 273 A CA 1.834 53.812 52.037 -0.098 0.000 0.635 273 A CB -0.373 18.558 19.000 -0.115 0.000 0.810 273 A HN 0.344 nan 8.150 nan 0.000 0.446 274 D N -1.239 119.110 120.400 -0.085 0.000 2.340 274 D HA 0.240 4.879 4.640 -0.000 0.000 0.220 274 D C 1.349 177.618 176.300 -0.051 0.000 1.039 274 D CA 1.033 54.995 54.000 -0.064 0.000 0.866 274 D CB -0.048 40.712 40.800 -0.067 0.000 0.913 274 D HN 0.580 nan 8.370 nan 0.000 0.523 275 G N 1.442 110.210 108.800 -0.053 0.000 2.160 275 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.251 275 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.251 275 G C 1.064 175.940 174.900 -0.040 0.000 1.008 275 G CA 0.311 45.387 45.100 -0.040 0.000 0.724 275 G HN 0.347 nan 8.290 nan 0.000 0.514 276 K N 0.064 120.431 120.400 -0.055 0.000 2.393 276 K HA 0.398 4.718 4.320 -0.000 0.000 0.193 276 K C 1.254 177.822 176.600 -0.053 0.000 1.026 276 K CA 0.508 56.765 56.287 -0.050 0.000 1.064 276 K CB 0.349 32.815 32.500 -0.058 0.000 0.833 276 K HN 1.518 nan 8.250 nan 0.000 0.521 277 G N 0.872 109.632 108.800 -0.067 0.000 3.439 277 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 277 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 277 G C 0.545 175.386 174.900 -0.098 0.000 1.075 277 G CA -0.335 44.733 45.100 -0.052 0.000 0.926 277 G HN 0.121 nan 8.290 nan 0.000 0.485 278 A N 2.019 124.737 122.820 -0.169 0.000 1.896 278 A HA 0.142 4.461 4.320 -0.000 0.000 0.220 278 A C 2.676 180.180 177.584 -0.133 0.000 1.206 278 A CA 3.246 55.111 52.037 -0.287 0.000 0.647 278 A CB -0.444 18.209 19.000 -0.579 0.000 0.828 278 A HN 2.513 nan 8.150 nan 0.000 0.455 279 A N -1.328 121.472 122.820 -0.033 0.000 2.308 279 A HA 0.216 4.536 4.320 -0.000 0.000 0.217 279 A C 0.467 178.071 177.584 0.034 0.000 1.216 279 A CA -0.080 51.990 52.037 0.055 0.000 0.864 279 A CB -0.273 18.787 19.000 0.098 0.000 0.902 279 A HN 0.493 nan 8.150 nan 0.000 0.499 280 D N 0.800 121.198 120.400 -0.004 0.000 2.752 280 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 280 D C 1.340 177.635 176.300 -0.007 0.000 1.104 280 D CA 2.081 56.075 54.000 -0.010 0.000 0.832 280 D CB 0.237 41.021 40.800 -0.026 0.000 1.161 280 D HN 0.613 nan 8.370 nan 0.000 0.505 281 G N 2.604 111.395 108.800 -0.015 0.000 2.179 281 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 281 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 281 G C 0.463 175.340 174.900 -0.039 0.000 1.010 281 G CA 0.974 46.059 45.100 -0.024 0.000 0.736 281 G HN 0.787 nan 8.290 nan 0.000 0.513 282 T N -3.851 110.675 114.554 -0.046 0.000 2.887 282 T HA 0.594 4.943 4.350 -0.000 0.000 0.292 282 T C 0.461 175.041 174.700 -0.201 0.000 1.087 282 T CA -0.003 62.017 62.100 -0.134 0.000 1.009 282 T CB 1.927 70.792 68.868 -0.004 0.000 1.203 282 T HN 0.112 nan 8.240 nan 0.000 0.518 283 N N -0.767 117.679 118.700 -0.423 0.000 2.230 283 N HA 0.156 4.895 4.740 -0.000 0.000 0.202 283 N C -0.678 174.672 175.510 -0.266 0.000 1.119 283 N CA -0.851 52.008 53.050 -0.318 0.000 0.851 283 N CB 0.316 38.612 38.487 -0.319 0.000 0.990 283 N HN 0.599 nan 8.380 nan 0.000 0.497 284 W N 2.207 123.497 121.300 -0.018 0.000 2.251 284 W HA 0.051 4.711 4.660 -0.000 0.000 0.327 284 W C 0.578 177.094 176.519 -0.005 0.000 1.361 284 W CA -0.764 56.572 57.345 -0.015 0.000 1.234 284 W CB 0.444 29.887 29.460 -0.029 0.000 1.212 284 W HN -0.058 nan 8.180 nan 0.000 0.557 285 K N 4.858 125.425 120.400 0.277 0.000 2.268 285 K HA 0.379 4.698 4.320 -0.000 0.000 0.276 285 K C -0.946 175.748 176.600 0.157 0.000 1.080 285 K CA -0.085 56.301 56.287 0.165 0.000 0.910 285 K CB -0.025 32.546 32.500 0.118 0.000 1.163 285 K HN 0.464 nan 8.250 nan 0.000 0.465 286 I N 3.296 123.948 120.570 0.138 0.000 2.342 286 I HA 0.201 4.370 4.170 -0.000 0.000 0.291 286 I C -0.371 175.812 176.117 0.110 0.000 1.010 286 I CA -0.590 60.789 61.300 0.132 0.000 1.308 286 I CB 1.262 39.353 38.000 0.151 0.000 1.400 286 I HN 0.663 nan 8.210 nan 0.000 0.488 287 D N 7.079 127.542 120.400 0.105 0.000 2.469 287 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 287 D C -0.007 176.339 176.300 0.078 0.000 1.173 287 D CA -0.474 53.575 54.000 0.082 0.000 0.882 287 D CB 0.516 41.361 40.800 0.074 0.000 1.129 287 D HN 0.450 nan 8.370 nan 0.000 0.549 288 N N 4.257 122.994 118.700 0.062 0.000 2.688 288 N HA -0.273 4.467 4.740 -0.000 0.000 0.258 288 N C -0.457 175.072 175.510 0.031 0.000 1.016 288 N CA 1.281 54.353 53.050 0.036 0.000 0.747 288 N CB -0.741 37.762 38.487 0.026 0.000 0.895 288 N HN 0.753 nan 8.380 nan 0.000 0.543 289 K N -3.266 117.169 120.400 0.058 0.000 3.341 289 K HA -0.226 4.094 4.320 -0.000 0.000 0.305 289 K C -0.634 176.087 176.600 0.202 0.000 1.270 289 K CA 1.257 57.588 56.287 0.073 0.000 0.897 289 K CB -1.588 30.738 32.500 -0.290 0.000 1.264 289 K HN 0.232 nan 8.250 nan 0.000 0.468 290 V N 1.147 121.165 119.914 0.173 0.000 2.628 290 V HA 0.437 4.556 4.120 -0.000 0.000 0.306 290 V C 0.081 176.253 176.094 0.131 0.000 1.045 290 V CA -0.860 61.556 62.300 0.192 0.000 0.905 290 V CB 2.216 34.160 31.823 0.203 0.000 0.997 290 V HN -0.042 nan 8.190 nan 0.000 0.436 291 V N 5.437 125.388 119.914 0.062 0.000 2.409 291 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 291 V C -0.083 176.004 176.094 -0.011 0.000 1.020 291 V CA -0.673 61.627 62.300 -0.001 0.000 0.848 291 V CB 1.646 33.380 31.823 -0.148 0.000 0.990 291 V HN 0.799 nan 8.190 nan 0.000 0.430 292 R N 3.392 123.913 120.500 0.035 0.000 2.494 292 R HA 0.726 5.066 4.340 -0.000 0.000 0.305 292 R C -1.342 174.964 176.300 0.010 0.000 0.959 292 R CA -0.700 55.418 56.100 0.029 0.000 0.864 292 R CB 2.445 32.787 30.300 0.071 0.000 1.159 292 R HN 0.495 nan 8.270 nan 0.000 0.446 293 V N 4.644 124.532 119.914 -0.045 0.000 2.427 293 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 293 V C -2.030 174.000 176.094 -0.107 0.000 1.034 293 V CA -2.160 60.120 62.300 -0.033 0.000 0.893 293 V CB 1.623 33.418 31.823 -0.048 0.000 0.982 293 V HN 0.636 nan 8.190 nan 0.000 0.452 294 P HA 0.252 nan 4.420 nan 0.000 0.272 294 P C -1.167 176.083 177.300 -0.083 0.000 1.223 294 P CA -0.125 62.961 63.100 -0.024 0.000 0.784 294 P CB 0.314 32.049 31.700 0.058 0.000 0.923 295 Y N -0.155 120.171 120.300 0.043 0.000 2.354 295 Y HA 0.478 5.028 4.550 -0.000 0.000 0.322 295 Y C 0.388 176.307 175.900 0.031 0.000 1.253 295 Y CA -0.265 57.850 58.100 0.025 0.000 1.272 295 Y CB 1.163 39.622 38.460 -0.002 0.000 1.255 295 Y HN -0.004 nan 8.280 nan 0.000 0.500 296 V N 1.642 121.670 119.914 0.190 0.000 2.623 296 V HA 0.509 4.628 4.120 -0.000 0.000 0.304 296 V C 0.202 176.299 176.094 0.006 0.000 1.054 296 V CA -1.195 61.172 62.300 0.111 0.000 0.882 296 V CB 1.517 33.433 31.823 0.156 0.000 1.002 296 V HN 0.965 nan 8.190 nan 0.000 0.424 297 G N 2.848 111.660 108.800 0.019 0.000 2.491 297 G HA2 0.502 4.462 3.960 -0.000 0.000 0.242 297 G HA3 0.502 4.462 3.960 -0.000 0.000 0.242 297 G C -0.684 174.144 174.900 -0.119 0.000 1.266 297 G CA -0.132 44.954 45.100 -0.022 0.000 0.844 297 G HN 0.668 nan 8.290 nan 0.000 0.571 298 V N 3.018 122.841 119.914 -0.151 0.000 2.577 298 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 298 V C -0.789 175.292 176.094 -0.020 0.000 1.042 298 V CA -0.680 61.490 62.300 -0.215 0.000 0.872 298 V CB 1.656 33.193 31.823 -0.476 0.000 0.998 298 V HN 1.072 nan 8.190 nan 0.000 0.423 299 D N 2.952 123.392 120.400 0.067 0.000 2.825 299 D HA 0.331 4.971 4.640 -0.000 0.000 0.327 299 D C 0.554 176.941 176.300 0.146 0.000 1.277 299 D CA -0.740 53.333 54.000 0.121 0.000 0.950 299 D CB 1.033 41.974 40.800 0.236 0.000 1.438 299 D HN 0.085 nan 8.370 nan 0.000 0.526 300 K N -0.550 119.946 120.400 0.160 0.000 2.103 300 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 300 K C 0.866 177.549 176.600 0.138 0.000 1.048 300 K CA 1.466 57.837 56.287 0.140 0.000 0.930 300 K CB -0.263 32.323 32.500 0.143 0.000 0.716 300 K HN 0.431 nan 8.250 nan 0.000 0.444 301 D N 0.601 121.091 120.400 0.150 0.000 2.178 301 D HA -0.128 4.511 4.640 -0.000 0.000 0.202 301 D C 1.255 177.636 176.300 0.136 0.000 0.974 301 D CA 1.151 55.224 54.000 0.122 0.000 0.841 301 D CB -0.164 40.699 40.800 0.106 0.000 0.953 301 D HN 0.594 nan 8.370 nan 0.000 0.478 302 N N -0.483 118.330 118.700 0.188 0.000 2.197 302 N HA 0.026 4.766 4.740 -0.000 0.000 0.228 302 N C 1.506 177.224 175.510 0.348 0.000 1.212 302 N CA -0.286 52.913 53.050 0.248 0.000 0.883 302 N CB 0.277 38.955 38.487 0.318 0.000 1.107 302 N HN -0.130 nan 8.380 nan 0.000 0.519 303 L N 2.024 123.415 121.223 0.280 0.000 2.021 303 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 303 L C 2.470 179.491 176.870 0.252 0.000 1.074 303 L CA 2.120 57.142 54.840 0.303 0.000 0.760 303 L CB -0.880 41.282 42.059 0.172 0.000 0.889 303 L HN 0.354 nan 8.230 nan 0.000 0.433 304 A N -1.061 121.838 122.820 0.132 0.000 2.204 304 A HA -0.255 4.064 4.320 -0.000 0.000 0.220 304 A C 1.941 179.506 177.584 -0.031 0.000 1.165 304 A CA 2.054 54.122 52.037 0.052 0.000 0.671 304 A CB -0.679 18.342 19.000 0.035 0.000 0.792 304 A HN 0.751 nan 8.150 nan 0.000 0.473 305 E N -2.265 117.853 120.200 -0.135 0.000 2.476 305 E HA 0.169 4.518 4.350 -0.000 0.000 0.199 305 E C 0.782 176.968 176.600 -0.690 0.000 1.021 305 E CA 0.221 56.356 56.400 -0.442 0.000 0.907 305 E CB 0.065 29.386 29.700 -0.631 0.000 0.974 305 E HN 0.733 nan 8.360 nan 0.000 0.489 306 F N 0.263 120.237 119.950 0.041 0.000 2.514 306 F HA 0.227 4.754 4.527 -0.000 0.000 0.281 306 F C 1.377 177.200 175.800 0.038 0.000 1.060 306 F CA -0.254 57.772 58.000 0.044 0.000 1.397 306 F CB 0.071 39.103 39.000 0.054 0.000 1.129 306 F HN -0.241 nan 8.300 nan 0.000 0.620 307 S N 0.900 116.724 115.700 0.207 0.000 2.579 307 S HA 0.115 4.585 4.470 -0.000 0.000 0.275 307 S C -0.097 174.542 174.600 0.065 0.000 1.345 307 S CA -0.702 57.574 58.200 0.127 0.000 1.031 307 S CB 0.160 63.424 63.200 0.107 0.000 0.892 307 S HN 0.115 nan 8.310 nan 0.000 0.529 308 K N 2.753 123.188 120.400 0.058 0.000 2.356 308 K HA -0.152 4.168 4.320 -0.000 0.000 0.252 308 K C -0.012 176.599 176.600 0.019 0.000 1.187 308 K CA 1.026 57.334 56.287 0.035 0.000 1.227 308 K CB -0.312 32.208 32.500 0.033 0.000 0.758 308 K HN 0.384 nan 8.250 nan 0.000 0.510 309 K N 0.000 120.406 120.400 0.009 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 309 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543