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 3oo6_1_B DATA FIRST_RESID 15 DATA SEQUENCE GNGPITFGSN YSDEAPKAAF ASLMQQATTS TTVPVTVNTT DHNTFQNNIS DATA SEQUENCE NYLQGTPDSL ATWFAGYRLQ FFAAQGLLTP IDDVWDKIGG TFNDAAKSLS DATA SEQUENCE KGLDGHYYLV PLYNYPWVVF YNKSVFQSKG YEVPASWEAF IALARKMQSD DATA SEQUENCE GLVPLAFADK DGWPALGTFD ILNLRINGYD YHIKLMKHEV PWTDPGVTKV DATA SEQUENCE FDQWRELAAY QQKGANGRTW QDAAKALENK QAGMMFQGSN QVAANYSAKN DATA SEQUENCE LPDLDFFVFP AINPQYGTDY MDAPTDGFIL PKKGKNAAAA KKVLQYIGTA DATA SEQUENCE EAEAAFLKTD HWDVGLANGL IAPTYNDIQK KSVAEIGKCK SVSQFMDRDT DATA SEQUENCE VPDMANAMIK LIQQFIDQPT PETIATVQKS AEDQAKTIFR 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 15 G C 0.000 174.897 174.900 -0.006 0.000 0.946 15 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 16 N N 0.094 118.789 118.700 -0.007 0.000 2.197 16 N HA 0.165 4.904 4.740 -0.003 0.000 0.201 16 N C 1.353 176.858 175.510 -0.010 0.000 1.148 16 N CA 0.567 53.611 53.050 -0.010 0.000 0.883 16 N CB 1.236 39.716 38.487 -0.012 0.000 1.012 16 N HN 0.530 nan 8.380 nan 0.000 0.507 17 G N 1.358 110.154 108.800 -0.007 0.000 2.547 17 G HA2 0.347 4.306 3.960 -0.003 0.000 0.291 17 G HA3 0.347 4.306 3.960 -0.003 0.000 0.291 17 G C -2.507 172.391 174.900 -0.002 0.000 1.211 17 G CA -0.842 44.255 45.100 -0.005 0.000 0.950 17 G HN -0.065 nan 8.290 nan 0.000 0.504 18 P HA 0.239 nan 4.420 nan 0.000 0.269 18 P C -0.802 176.506 177.300 0.012 0.000 1.209 18 P CA -0.066 63.039 63.100 0.008 0.000 0.776 18 P CB 1.391 33.097 31.700 0.011 0.000 0.876 19 I N 1.267 121.852 120.570 0.024 0.000 2.797 19 I HA 0.449 4.618 4.170 -0.003 0.000 0.307 19 I C 0.344 176.501 176.117 0.068 0.000 1.033 19 I CA -0.266 61.053 61.300 0.032 0.000 1.071 19 I CB 2.295 40.312 38.000 0.028 0.000 1.255 19 I HN 0.225 nan 8.210 nan 0.000 0.445 20 T N 4.672 119.267 114.554 0.068 0.000 2.876 20 T HA 0.567 4.915 4.350 -0.003 0.000 0.289 20 T C -1.551 173.247 174.700 0.163 0.000 1.014 20 T CA -0.336 61.837 62.100 0.122 0.000 0.986 20 T CB 0.535 69.456 68.868 0.089 0.000 1.021 20 T HN 0.306 nan 8.240 nan 0.000 0.458 21 F N 2.393 122.418 119.950 0.125 0.000 2.716 21 F HA 0.525 5.051 4.527 -0.002 0.000 0.354 21 F C 0.641 176.542 175.800 0.169 0.000 1.168 21 F CA -0.850 57.250 58.000 0.166 0.000 1.045 21 F CB 1.072 40.198 39.000 0.210 0.000 1.311 21 F HN 0.717 nan 8.300 nan 0.000 0.477 22 G N 2.731 111.789 108.800 0.429 0.000 2.361 22 G HA2 0.364 4.322 3.960 -0.003 0.000 0.260 22 G HA3 0.364 4.322 3.960 -0.003 0.000 0.260 22 G C -0.756 174.160 174.900 0.027 0.000 1.261 22 G CA -0.155 45.111 45.100 0.277 0.000 0.897 22 G HN 0.550 nan 8.290 nan 0.000 0.499 23 S N 0.909 116.460 115.700 -0.249 0.000 2.538 23 S HA 0.352 4.820 4.470 -0.003 0.000 0.288 23 S C 0.670 174.811 174.600 -0.765 0.000 1.108 23 S CA -0.897 56.996 58.200 -0.511 0.000 0.971 23 S CB 1.185 64.231 63.200 -0.256 0.000 1.041 23 S HN 0.683 nan 8.310 nan 0.000 0.483 24 N N 2.657 120.767 118.700 -0.984 0.000 2.270 24 N HA 0.068 4.806 4.740 -0.003 0.000 0.198 24 N C -0.919 174.496 175.510 -0.158 0.000 1.117 24 N CA -0.094 52.574 53.050 -0.636 0.000 0.845 24 N CB -0.442 37.633 38.487 -0.688 0.000 0.980 24 N HN 0.519 nan 8.380 nan 0.000 0.486 25 Y N 1.746 122.005 120.300 -0.069 0.000 2.594 25 Y HA 0.190 4.738 4.550 -0.003 0.000 0.344 25 Y C 1.527 177.474 175.900 0.080 0.000 1.185 25 Y CA -0.953 57.182 58.100 0.058 0.000 1.565 25 Y CB -0.058 38.422 38.460 0.034 0.000 1.415 25 Y HN 0.216 nan 8.280 nan 0.000 0.488 26 S N -1.676 114.172 115.700 0.245 0.000 2.499 26 S HA 0.089 4.557 4.470 -0.003 0.000 0.225 26 S C 0.232 174.910 174.600 0.130 0.000 1.050 26 S CA -0.299 58.002 58.200 0.168 0.000 0.928 26 S CB 0.118 63.414 63.200 0.160 0.000 0.803 26 S HN 0.364 nan 8.310 nan 0.000 0.506 27 D N 2.521 122.996 120.400 0.126 0.000 2.400 27 D HA 0.135 4.773 4.640 -0.003 0.000 0.238 27 D C 1.264 177.588 176.300 0.039 0.000 1.157 27 D CA 0.142 54.171 54.000 0.048 0.000 0.889 27 D CB 0.701 41.514 40.800 0.022 0.000 1.199 27 D HN 0.550 nan 8.370 nan 0.000 0.436 28 E N 1.620 121.817 120.200 -0.006 0.000 2.085 28 E HA -0.255 4.094 4.350 -0.003 0.000 0.194 28 E C 1.492 178.098 176.600 0.010 0.000 0.994 28 E CA 1.430 57.833 56.400 0.005 0.000 0.801 28 E CB 0.039 29.727 29.700 -0.019 0.000 0.743 28 E HN 0.428 nan 8.360 nan 0.000 0.453 29 A N 1.613 124.397 122.820 -0.060 0.000 1.855 29 A HA -0.029 4.290 4.320 -0.003 0.000 0.215 29 A C -0.086 177.558 177.584 0.099 0.000 1.191 29 A CA 1.281 53.273 52.037 -0.074 0.000 0.613 29 A CB -1.319 17.415 19.000 -0.443 0.000 0.829 29 A HN 0.437 nan 8.150 nan 0.000 0.442 30 P HA -0.046 nan 4.420 nan 0.000 0.227 30 P C 1.228 178.593 177.300 0.109 0.000 1.161 30 P CA 1.209 64.406 63.100 0.161 0.000 0.788 30 P CB -0.005 31.758 31.700 0.105 0.000 0.822 31 K N 0.743 121.242 120.400 0.166 0.000 2.026 31 K HA -0.104 4.214 4.320 -0.003 0.000 0.208 31 K C 2.123 178.834 176.600 0.185 0.000 1.048 31 K CA 1.582 57.997 56.287 0.213 0.000 0.929 31 K CB -0.598 32.004 32.500 0.171 0.000 0.713 31 K HN -0.063 nan 8.250 nan 0.000 0.439 32 A N 0.748 123.646 122.820 0.131 0.000 1.930 32 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 32 A C 2.292 179.924 177.584 0.079 0.000 1.175 32 A CA 1.716 53.810 52.037 0.095 0.000 0.627 32 A CB -0.763 18.284 19.000 0.077 0.000 0.815 32 A HN 0.474 nan 8.150 nan 0.000 0.443 33 A N -1.212 121.662 122.820 0.090 0.000 1.902 33 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 33 A C 2.019 179.721 177.584 0.196 0.000 1.181 33 A CA 1.586 53.614 52.037 -0.016 0.000 0.623 33 A CB -0.680 18.203 19.000 -0.195 0.000 0.818 33 A HN 0.592 nan 8.150 nan 0.000 0.443 34 F N 0.998 121.012 119.950 0.105 0.000 2.102 34 F HA -0.038 4.487 4.527 -0.004 0.000 0.298 34 F C 2.562 178.392 175.800 0.050 0.000 1.105 34 F CA 0.901 58.971 58.000 0.117 0.000 1.239 34 F CB -0.622 38.431 39.000 0.087 0.000 0.991 34 F HN 0.247 nan 8.300 nan 0.000 0.474 35 A N -1.013 121.809 122.820 0.004 0.000 1.908 35 A HA -0.241 4.078 4.320 -0.003 0.000 0.218 35 A C 2.400 179.907 177.584 -0.129 0.000 1.181 35 A CA 2.066 54.043 52.037 -0.100 0.000 0.627 35 A CB -1.461 17.546 19.000 0.011 0.000 0.818 35 A HN 0.447 nan 8.150 nan 0.000 0.445 36 S N -0.906 114.759 115.700 -0.057 0.000 2.382 36 S HA -0.131 4.338 4.470 -0.003 0.000 0.228 36 S C 1.902 176.475 174.600 -0.044 0.000 1.027 36 S CA 1.450 59.623 58.200 -0.046 0.000 0.991 36 S CB -0.437 62.741 63.200 -0.037 0.000 0.823 36 S HN 0.528 nan 8.310 nan 0.000 0.469 37 L N 1.190 122.395 121.223 -0.030 0.000 2.093 37 L HA 0.096 4.434 4.340 -0.003 0.000 0.208 37 L C 2.184 178.945 176.870 -0.183 0.000 1.085 37 L CA 1.731 56.561 54.840 -0.017 0.000 0.755 37 L CB -0.550 41.528 42.059 0.032 0.000 0.904 37 L HN 0.286 nan 8.230 nan 0.000 0.435 38 M N -1.030 118.332 119.600 -0.396 0.000 2.200 38 M HA -0.141 4.338 4.480 -0.003 0.000 0.265 38 M C 2.267 178.439 176.300 -0.213 0.000 1.066 38 M CA 1.413 56.485 55.300 -0.380 0.000 1.127 38 M CB -1.092 31.203 32.600 -0.508 0.000 1.379 38 M HN 0.413 nan 8.290 nan 0.000 0.420 39 Q N 0.843 120.546 119.800 -0.162 0.000 2.045 39 Q HA -0.202 4.137 4.340 -0.003 0.000 0.206 39 Q C 2.022 177.952 176.000 -0.118 0.000 0.991 39 Q CA 1.901 57.637 55.803 -0.112 0.000 0.851 39 Q CB -0.139 28.553 28.738 -0.077 0.000 0.911 39 Q HN 0.371 nan 8.270 nan 0.000 0.418 40 Q N -0.576 119.165 119.800 -0.099 0.000 2.172 40 Q HA 0.006 4.344 4.340 -0.003 0.000 0.200 40 Q C 2.014 177.824 176.000 -0.316 0.000 0.964 40 Q CA 1.331 57.073 55.803 -0.102 0.000 0.855 40 Q CB -0.543 28.217 28.738 0.036 0.000 0.918 40 Q HN 0.517 nan 8.270 nan 0.000 0.444 41 A N 0.397 123.001 122.820 -0.360 0.000 1.883 41 A HA -0.180 4.139 4.320 -0.003 0.000 0.217 41 A C 2.364 179.685 177.584 -0.439 0.000 1.186 41 A CA 2.129 53.787 52.037 -0.632 0.000 0.624 41 A CB -0.915 17.936 19.000 -0.249 0.000 0.822 41 A HN 0.371 nan 8.150 nan 0.000 0.444 42 T N -0.300 114.104 114.554 -0.250 0.000 2.708 42 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 42 T C 2.030 176.629 174.700 -0.168 0.000 1.037 42 T CA 1.910 63.908 62.100 -0.170 0.000 1.146 42 T CB -0.594 68.207 68.868 -0.111 0.000 0.865 42 T HN 0.566 nan 8.240 nan 0.000 0.435 43 T N 1.340 115.793 114.554 -0.168 0.000 2.699 43 T HA -0.139 4.210 4.350 -0.003 0.000 0.268 43 T C 2.285 176.893 174.700 -0.153 0.000 1.036 43 T CA 1.689 63.709 62.100 -0.133 0.000 1.147 43 T CB -0.396 68.407 68.868 -0.109 0.000 0.862 43 T HN 0.411 nan 8.240 nan 0.000 0.446 44 S N 0.574 116.121 115.700 -0.254 0.000 2.421 44 S HA -0.065 4.403 4.470 -0.003 0.000 0.224 44 S C 2.226 176.714 174.600 -0.186 0.000 1.035 44 S CA 1.480 59.539 58.200 -0.236 0.000 0.953 44 S CB -0.330 62.636 63.200 -0.389 0.000 0.810 44 S HN 0.706 nan 8.310 nan 0.000 0.497 45 T N -3.168 111.249 114.554 -0.228 0.000 3.037 45 T HA 0.215 4.564 4.350 -0.003 0.000 0.251 45 T C 0.967 175.614 174.700 -0.088 0.000 1.079 45 T CA 1.091 63.112 62.100 -0.132 0.000 1.067 45 T CB -0.288 68.502 68.868 -0.130 0.000 0.948 45 T HN 0.319 nan 8.240 nan 0.000 0.496 46 T N 0.379 114.874 114.554 -0.097 0.000 7.679 46 T HA -0.159 4.190 4.350 -0.003 0.000 0.300 46 T C 0.246 174.913 174.700 -0.055 0.000 2.098 46 T CA 0.785 62.845 62.100 -0.067 0.000 3.313 46 T CB -2.085 66.755 68.868 -0.046 0.000 1.898 46 T HN 0.492 nan 8.240 nan 0.000 1.144 47 V N 3.565 123.442 119.914 -0.061 0.000 2.415 47 V HA 0.236 4.355 4.120 -0.003 0.000 0.267 47 V C -1.881 174.192 176.094 -0.036 0.000 1.042 47 V CA -1.319 60.958 62.300 -0.039 0.000 1.000 47 V CB 0.549 32.356 31.823 -0.028 0.000 1.015 47 V HN 0.121 nan 8.190 nan 0.000 0.478 48 P HA 0.154 nan 4.420 nan 0.000 0.267 48 P C -0.687 176.617 177.300 0.006 0.000 1.205 48 P CA 0.201 63.293 63.100 -0.014 0.000 0.765 48 P CB 0.619 32.315 31.700 -0.006 0.000 0.828 49 V N 3.889 123.809 119.914 0.009 0.000 2.588 49 V HA 0.434 4.552 4.120 -0.003 0.000 0.304 49 V C -0.015 176.112 176.094 0.055 0.000 1.042 49 V CA -0.325 62.005 62.300 0.051 0.000 0.877 49 V CB 2.263 34.116 31.823 0.051 0.000 0.996 49 V HN 0.420 nan 8.190 nan 0.000 0.425 50 T N 3.649 118.260 114.554 0.096 0.000 2.815 50 T HA 0.454 4.802 4.350 -0.003 0.000 0.289 50 T C -0.295 174.502 174.700 0.161 0.000 1.000 50 T CA -0.373 61.786 62.100 0.098 0.000 0.958 50 T CB 1.444 70.361 68.868 0.081 0.000 0.944 50 T HN 0.343 nan 8.240 nan 0.000 0.442 51 V N 4.886 124.894 119.914 0.156 0.000 2.488 51 V HA 0.253 4.372 4.120 -0.003 0.000 0.277 51 V C 0.217 176.423 176.094 0.187 0.000 1.046 51 V CA -0.684 61.750 62.300 0.223 0.000 0.986 51 V CB 0.462 32.415 31.823 0.217 0.000 0.989 51 V HN 0.759 nan 8.190 nan 0.000 0.475 52 N N 3.227 122.052 118.700 0.209 0.000 2.546 52 N HA 0.301 5.039 4.740 -0.003 0.000 0.238 52 N C -0.213 175.376 175.510 0.131 0.000 0.984 52 N CA -0.232 52.917 53.050 0.166 0.000 0.935 52 N CB 1.649 40.247 38.487 0.184 0.000 1.122 52 N HN 0.579 nan 8.380 nan 0.000 0.510 53 T N 1.359 115.975 114.554 0.103 0.000 2.806 53 T HA 0.374 4.722 4.350 -0.003 0.000 0.290 53 T C 0.403 175.138 174.700 0.058 0.000 0.966 53 T CA 0.029 62.160 62.100 0.052 0.000 1.060 53 T CB 0.932 69.851 68.868 0.086 0.000 0.927 53 T HN 0.208 nan 8.240 nan 0.000 0.485 54 T N 2.521 117.085 114.554 0.017 0.000 2.885 54 T HA 0.319 4.667 4.350 -0.003 0.000 0.285 54 T C -0.115 174.644 174.700 0.098 0.000 1.019 54 T CA -0.782 61.379 62.100 0.101 0.000 1.010 54 T CB 1.538 70.544 68.868 0.230 0.000 1.022 54 T HN 0.716 nan 8.240 nan 0.000 0.466 55 D N 0.193 120.672 120.400 0.131 0.000 2.571 55 D HA -0.101 4.537 4.640 -0.003 0.000 0.231 55 D C 1.264 177.692 176.300 0.214 0.000 1.133 55 D CA 0.602 54.698 54.000 0.160 0.000 0.862 55 D CB 0.549 41.437 40.800 0.147 0.000 1.179 55 D HN 0.703 nan 8.370 nan 0.000 0.474 56 H N 3.006 122.175 119.070 0.165 0.000 2.290 56 H HA -0.133 4.422 4.556 -0.003 0.000 0.298 56 H C 1.273 176.768 175.328 0.279 0.000 1.087 56 H CA 2.534 58.700 56.048 0.197 0.000 1.291 56 H CB 0.087 29.994 29.762 0.241 0.000 1.369 56 H HN 0.606 nan 8.280 nan 0.000 0.492 57 N N -1.400 117.515 118.700 0.358 0.000 2.333 57 N HA -0.108 4.630 4.740 -0.003 0.000 0.178 57 N C 1.831 177.474 175.510 0.222 0.000 1.018 57 N CA 1.015 54.261 53.050 0.325 0.000 0.882 57 N CB 0.010 38.778 38.487 0.468 0.000 0.984 57 N HN 0.424 nan 8.380 nan 0.000 0.434 58 T N -0.454 114.217 114.554 0.196 0.000 2.881 58 T HA -0.166 4.182 4.350 -0.003 0.000 0.270 58 T C 1.562 176.331 174.700 0.114 0.000 1.068 58 T CA 0.815 63.000 62.100 0.142 0.000 1.131 58 T CB -0.423 68.518 68.868 0.121 0.000 0.871 58 T HN 0.208 nan 8.240 nan 0.000 0.479 59 F N 2.435 122.377 119.950 -0.013 0.000 2.113 59 F HA -0.038 4.487 4.527 -0.002 0.000 0.297 59 F C 2.740 178.515 175.800 -0.041 0.000 1.103 59 F CA 2.025 59.968 58.000 -0.095 0.000 1.248 59 F CB -0.417 38.485 39.000 -0.163 0.000 0.999 59 F HN 0.406 nan 8.300 nan 0.000 0.475 60 Q N -0.451 119.445 119.800 0.159 0.000 2.187 60 Q HA -0.149 4.189 4.340 -0.003 0.000 0.199 60 Q C 1.545 177.625 176.000 0.134 0.000 0.957 60 Q CA 1.337 57.296 55.803 0.260 0.000 0.857 60 Q CB -0.732 28.228 28.738 0.370 0.000 0.929 60 Q HN 0.311 nan 8.270 nan 0.000 0.453 61 N N 1.759 120.520 118.700 0.101 0.000 2.272 61 N HA -0.135 4.604 4.740 -0.003 0.000 0.185 61 N C 0.155 175.673 175.510 0.014 0.000 1.014 61 N CA 1.491 54.590 53.050 0.081 0.000 0.870 61 N CB -0.172 38.371 38.487 0.094 0.000 0.975 61 N HN 0.515 nan 8.380 nan 0.000 0.433 62 N N -0.549 118.102 118.700 -0.082 0.000 2.235 62 N HA 0.159 4.897 4.740 -0.003 0.000 0.231 62 N C 0.838 176.203 175.510 -0.242 0.000 1.177 62 N CA -0.227 52.754 53.050 -0.115 0.000 0.874 62 N CB 0.600 39.041 38.487 -0.078 0.000 1.097 62 N HN -0.005 nan 8.380 nan 0.000 0.518 63 I N 0.281 120.622 120.570 -0.382 0.000 2.454 63 I HA -0.178 3.990 4.170 -0.003 0.000 0.254 63 I C 2.134 177.965 176.117 -0.476 0.000 1.156 63 I CA 1.272 62.152 61.300 -0.700 0.000 1.433 63 I CB -0.296 37.027 38.000 -1.128 0.000 1.082 63 I HN 0.085 nan 8.210 nan 0.000 0.432 64 S N 0.558 116.120 115.700 -0.231 0.000 2.335 64 S HA -0.164 4.304 4.470 -0.003 0.000 0.217 64 S C 1.923 176.488 174.600 -0.059 0.000 1.032 64 S CA 1.580 59.750 58.200 -0.050 0.000 0.985 64 S CB -0.408 62.871 63.200 0.132 0.000 0.896 64 S HN 0.559 nan 8.310 nan 0.000 0.445 65 N N 0.294 118.969 118.700 -0.041 0.000 2.149 65 N HA -0.113 4.626 4.740 -0.003 0.000 0.188 65 N C 1.445 176.923 175.510 -0.054 0.000 1.019 65 N CA 1.456 54.483 53.050 -0.037 0.000 0.857 65 N CB -0.801 37.676 38.487 -0.016 0.000 0.997 65 N HN 0.630 nan 8.380 nan 0.000 0.426 66 Y N 1.445 121.620 120.300 -0.207 0.000 2.097 66 Y HA -0.122 4.426 4.550 -0.002 0.000 0.282 66 Y C 2.092 177.868 175.900 -0.206 0.000 1.152 66 Y CA 1.547 59.510 58.100 -0.227 0.000 1.136 66 Y CB -0.489 37.742 38.460 -0.382 0.000 0.975 66 Y HN -0.017 nan 8.280 nan 0.000 0.498 67 L N -0.106 120.981 121.223 -0.226 0.000 2.141 67 L HA -0.215 4.124 4.340 -0.003 0.000 0.209 67 L C 2.400 179.133 176.870 -0.228 0.000 1.094 67 L CA 1.444 56.115 54.840 -0.281 0.000 0.763 67 L CB -0.501 41.425 42.059 -0.222 0.000 0.908 67 L HN 0.310 nan 8.230 nan 0.000 0.437 68 Q N -0.653 119.049 119.800 -0.164 0.000 2.389 68 Q HA -0.007 4.331 4.340 -0.003 0.000 0.204 68 Q C 1.747 177.670 176.000 -0.128 0.000 0.944 68 Q CA 0.718 56.449 55.803 -0.120 0.000 0.908 68 Q CB 0.200 28.893 28.738 -0.075 0.000 1.002 68 Q HN 0.563 nan 8.270 nan 0.000 0.493 69 G N 0.199 108.899 108.800 -0.167 0.000 2.964 69 G HA2 -0.012 3.947 3.960 -0.003 0.000 0.191 69 G HA3 -0.012 3.947 3.960 -0.003 0.000 0.191 69 G C 0.282 175.082 174.900 -0.165 0.000 1.978 69 G CA 0.581 45.597 45.100 -0.140 0.000 0.861 69 G HN 0.312 nan 8.290 nan 0.000 0.584 70 T N 0.311 114.745 114.554 -0.199 0.000 3.466 70 T HA 0.560 4.908 4.350 -0.003 0.000 0.297 70 T C -2.568 171.959 174.700 -0.288 0.000 1.640 70 T CA -1.349 60.641 62.100 -0.184 0.000 1.631 70 T CB 1.517 70.323 68.868 -0.102 0.000 0.928 70 T HN 0.257 nan 8.240 nan 0.000 0.688 71 P HA 0.327 nan 4.420 nan 0.000 0.273 71 P C -0.264 176.860 177.300 -0.294 0.000 1.250 71 P CA -0.260 62.387 63.100 -0.755 0.000 0.793 71 P CB 0.844 32.058 31.700 -0.811 0.000 1.011 72 D N -0.429 119.914 120.400 -0.096 0.000 2.384 72 D HA 0.043 4.681 4.640 -0.003 0.000 0.244 72 D C 1.513 177.795 176.300 -0.030 0.000 1.251 72 D CA -0.101 53.922 54.000 0.039 0.000 0.961 72 D CB 0.489 41.403 40.800 0.190 0.000 1.116 72 D HN 0.256 nan 8.370 nan 0.000 0.484 73 S N -0.690 114.983 115.700 -0.045 0.000 2.383 73 S HA -0.020 4.448 4.470 -0.003 0.000 0.227 73 S C 0.927 175.434 174.600 -0.154 0.000 1.026 73 S CA 0.739 58.888 58.200 -0.085 0.000 0.981 73 S CB 0.103 63.259 63.200 -0.073 0.000 0.818 73 S HN 0.295 nan 8.310 nan 0.000 0.472 74 L N -0.522 120.527 121.223 -0.290 0.000 2.376 74 L HA 0.790 5.128 4.340 -0.003 0.000 0.258 74 L C -0.961 175.663 176.870 -0.410 0.000 1.013 74 L CA -0.859 53.675 54.840 -0.509 0.000 0.822 74 L CB 2.136 43.491 42.059 -1.174 0.000 1.388 74 L HN 0.100 nan 8.230 nan 0.000 0.413 75 A N -0.115 122.618 122.820 -0.144 0.000 2.549 75 A HA 0.675 4.993 4.320 -0.003 0.000 0.297 75 A C -0.491 177.321 177.584 0.380 0.000 1.061 75 A CA -0.524 51.629 52.037 0.193 0.000 0.690 75 A CB 1.640 20.821 19.000 0.302 0.000 1.287 75 A HN 0.666 nan 8.150 nan 0.000 0.402 76 T N -0.274 114.462 114.554 0.303 0.000 2.902 76 T HA 0.384 4.733 4.350 -0.003 0.000 0.301 76 T C 0.013 174.724 174.700 0.018 0.000 1.012 76 T CA 0.112 62.215 62.100 0.005 0.000 1.151 76 T CB 0.389 68.933 68.868 -0.541 0.000 0.946 76 T HN 0.792 nan 8.240 nan 0.000 0.542 77 W N 2.466 123.481 121.300 -0.475 0.000 3.121 77 W HA 0.550 5.208 4.660 -0.003 0.000 0.415 77 W C -1.942 174.126 176.519 -0.751 0.000 1.059 77 W CA -1.596 55.354 57.345 -0.659 0.000 1.185 77 W CB 1.511 30.816 29.460 -0.258 0.000 1.478 77 W HN 0.566 nan 8.180 nan 0.000 0.615 78 F N 0.869 120.383 119.950 -0.727 0.000 2.579 78 F HA 0.710 5.235 4.527 -0.003 0.000 0.324 78 F C 0.779 176.422 175.800 -0.261 0.000 1.058 78 F CA -0.771 56.886 58.000 -0.572 0.000 0.944 78 F CB 0.897 39.429 39.000 -0.781 0.000 1.245 78 F HN 0.248 nan 8.300 nan 0.000 0.477 79 A N 0.486 123.331 122.820 0.043 0.000 2.239 79 A HA 0.838 5.156 4.320 -0.003 0.000 0.303 79 A C 0.649 178.287 177.584 0.090 0.000 1.114 79 A CA 0.093 52.173 52.037 0.072 0.000 0.871 79 A CB -0.123 18.901 19.000 0.041 0.000 1.201 79 A HN 1.718 nan 8.150 nan 0.000 0.506 80 G N -1.373 107.492 108.800 0.109 0.000 2.525 80 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.248 80 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.248 80 G C 0.611 175.614 174.900 0.171 0.000 1.238 80 G CA 0.961 46.139 45.100 0.131 0.000 0.926 80 G HN 1.650 nan 8.290 nan 0.000 0.574 81 Y N 1.713 122.063 120.300 0.084 0.000 2.274 81 Y HA -0.017 4.531 4.550 -0.003 0.000 0.290 81 Y C 3.065 179.073 175.900 0.181 0.000 1.145 81 Y CA 2.560 60.724 58.100 0.107 0.000 1.203 81 Y CB -0.229 38.270 38.460 0.065 0.000 0.984 81 Y HN 0.572 nan 8.280 nan 0.000 0.533 82 R N -0.214 120.400 120.500 0.190 0.000 2.159 82 R HA -0.175 4.164 4.340 -0.003 0.000 0.237 82 R C 2.011 178.636 176.300 0.543 0.000 1.131 82 R CA 1.498 57.768 56.100 0.283 0.000 0.982 82 R CB -0.565 29.812 30.300 0.129 0.000 0.868 82 R HN 0.457 nan 8.270 nan 0.000 0.453 83 L N 0.605 122.044 121.223 0.361 0.000 2.007 83 L HA -0.113 4.225 4.340 -0.003 0.000 0.205 83 L C 2.032 179.010 176.870 0.179 0.000 1.073 83 L CA 1.731 56.815 54.840 0.406 0.000 0.744 83 L CB -0.597 41.634 42.059 0.288 0.000 0.898 83 L HN 0.243 nan 8.230 nan 0.000 0.435 84 Q N -1.104 118.691 119.800 -0.008 0.000 2.096 84 Q HA -0.309 4.030 4.340 -0.003 0.000 0.208 84 Q C 2.227 178.024 176.000 -0.340 0.000 0.993 84 Q CA 2.356 58.047 55.803 -0.186 0.000 0.862 84 Q CB -0.638 27.975 28.738 -0.208 0.000 0.915 84 Q HN 0.527 nan 8.270 nan 0.000 0.416 85 F N 0.209 119.747 119.950 -0.686 0.000 2.120 85 F HA -0.257 4.268 4.527 -0.003 0.000 0.300 85 F C 1.541 176.961 175.800 -0.632 0.000 1.095 85 F CA 1.555 59.110 58.000 -0.742 0.000 1.249 85 F CB -0.109 38.413 39.000 -0.796 0.000 0.995 85 F HN -0.021 nan 8.300 nan 0.000 0.480 86 F N -0.550 119.318 119.950 -0.137 0.000 2.387 86 F HA 0.194 4.720 4.527 -0.002 0.000 0.294 86 F C 2.423 178.029 175.800 -0.322 0.000 1.093 86 F CA 0.726 58.592 58.000 -0.223 0.000 1.420 86 F CB -1.290 37.621 39.000 -0.149 0.000 1.086 86 F HN -0.015 nan 8.300 nan 0.000 0.531 87 A N 0.295 122.972 122.820 -0.238 0.000 1.972 87 A HA -0.057 4.261 4.320 -0.003 0.000 0.219 87 A C 2.354 179.669 177.584 -0.449 0.000 1.169 87 A CA 1.611 53.305 52.037 -0.572 0.000 0.635 87 A CB -1.155 17.248 19.000 -0.995 0.000 0.810 87 A HN 0.273 nan 8.150 nan 0.000 0.446 88 A N -0.789 121.815 122.820 -0.360 0.000 2.121 88 A HA -0.124 4.195 4.320 -0.003 0.000 0.218 88 A C 1.908 179.328 177.584 -0.274 0.000 1.154 88 A CA 1.333 53.199 52.037 -0.286 0.000 0.679 88 A CB -0.388 18.438 19.000 -0.290 0.000 0.795 88 A HN 0.677 nan 8.150 nan 0.000 0.458 89 Q N -1.499 118.115 119.800 -0.310 0.000 2.403 89 Q HA 0.256 4.594 4.340 -0.003 0.000 0.203 89 Q C 1.042 176.946 176.000 -0.159 0.000 0.932 89 Q CA 0.307 55.963 55.803 -0.245 0.000 0.945 89 Q CB 0.149 28.727 28.738 -0.267 0.000 1.045 89 Q HN 0.822 nan 8.270 nan 0.000 0.511 90 G N 0.962 109.668 108.800 -0.155 0.000 2.143 90 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.248 90 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.248 90 G C 0.514 175.361 174.900 -0.088 0.000 0.991 90 G CA 0.147 45.185 45.100 -0.103 0.000 0.689 90 G HN 0.369 nan 8.290 nan 0.000 0.522 91 L N -0.831 120.329 121.223 -0.106 0.000 2.509 91 L HA 0.405 4.743 4.340 -0.003 0.000 0.222 91 L C 1.231 178.053 176.870 -0.080 0.000 1.123 91 L CA 0.466 55.253 54.840 -0.088 0.000 0.856 91 L CB -0.026 41.989 42.059 -0.072 0.000 0.985 91 L HN 0.259 nan 8.230 nan 0.000 0.456 92 L N -1.636 119.547 121.223 -0.067 0.000 2.323 92 L HA 0.468 4.807 4.340 -0.003 0.000 0.265 92 L C -0.259 176.695 176.870 0.140 0.000 1.012 92 L CA -0.630 54.221 54.840 0.018 0.000 0.820 92 L CB 1.904 43.972 42.059 0.015 0.000 1.334 92 L HN -0.279 nan 8.230 nan 0.000 0.427 93 T N 2.325 116.977 114.554 0.164 0.000 2.806 93 T HA 0.348 4.697 4.350 -0.003 0.000 0.290 93 T C -2.484 172.325 174.700 0.183 0.000 0.966 93 T CA -1.070 61.119 62.100 0.148 0.000 1.060 93 T CB 1.233 70.140 68.868 0.064 0.000 0.927 93 T HN 0.335 nan 8.240 nan 0.000 0.485 94 P HA 0.263 nan 4.420 nan 0.000 0.275 94 P C -0.031 177.219 177.300 -0.084 0.000 1.227 94 P CA -0.351 62.570 63.100 -0.298 0.000 0.781 94 P CB 0.461 31.907 31.700 -0.424 0.000 0.906 95 I N -1.791 118.768 120.570 -0.018 0.000 3.424 95 I HA 0.271 4.440 4.170 -0.003 0.000 0.339 95 I C 0.506 176.772 176.117 0.247 0.000 1.549 95 I CA -0.420 60.965 61.300 0.141 0.000 1.049 95 I CB -0.008 38.121 38.000 0.215 0.000 1.439 95 I HN -0.014 nan 8.210 nan 0.000 0.500 96 D N 2.953 123.468 120.400 0.192 0.000 2.149 96 D HA -0.213 4.426 4.640 -0.003 0.000 0.198 96 D C 1.429 177.856 176.300 0.212 0.000 0.990 96 D CA 2.009 56.169 54.000 0.267 0.000 0.839 96 D CB 0.012 40.952 40.800 0.234 0.000 0.948 96 D HN 0.662 nan 8.370 nan 0.000 0.460 97 D N 1.191 121.674 120.400 0.139 0.000 2.117 97 D HA -0.135 4.504 4.640 -0.003 0.000 0.197 97 D C 2.142 178.495 176.300 0.089 0.000 0.987 97 D CA 0.525 54.584 54.000 0.099 0.000 0.829 97 D CB -0.818 40.021 40.800 0.064 0.000 0.961 97 D HN 0.136 nan 8.370 nan 0.000 0.460 98 V N -0.596 119.374 119.914 0.094 0.000 2.427 98 V HA -0.175 3.944 4.120 -0.003 0.000 0.248 98 V C 2.036 178.109 176.094 -0.035 0.000 1.051 98 V CA 1.414 63.727 62.300 0.021 0.000 1.048 98 V CB -0.717 31.109 31.823 0.004 0.000 0.666 98 V HN 0.229 nan 8.190 nan 0.000 0.456 99 W N 0.058 121.286 121.300 -0.120 0.000 2.584 99 W HA -0.010 4.649 4.660 -0.003 0.000 0.264 99 W C 2.164 178.620 176.519 -0.106 0.000 1.264 99 W CA 0.663 57.866 57.345 -0.237 0.000 1.306 99 W CB -0.243 28.800 29.460 -0.694 0.000 1.110 99 W HN 0.260 nan 8.180 nan 0.000 0.606 100 D N 0.331 120.831 120.400 0.166 0.000 2.182 100 D HA -0.170 4.468 4.640 -0.003 0.000 0.201 100 D C 1.647 177.987 176.300 0.066 0.000 0.986 100 D CA 1.438 55.508 54.000 0.117 0.000 0.847 100 D CB -0.004 40.853 40.800 0.095 0.000 0.942 100 D HN 0.179 nan 8.370 nan 0.000 0.467 101 K N 0.157 120.572 120.400 0.025 0.000 2.128 101 K HA 0.114 4.432 4.320 -0.003 0.000 0.202 101 K C 2.112 178.682 176.600 -0.050 0.000 1.050 101 K CA 0.351 56.630 56.287 -0.012 0.000 0.966 101 K CB 0.016 32.502 32.500 -0.024 0.000 0.759 101 K HN 0.267 nan 8.250 nan 0.000 0.454 102 I N -3.223 117.273 120.570 -0.123 0.000 3.860 102 I HA 0.257 4.425 4.170 -0.003 0.000 0.319 102 I C 1.707 177.769 176.117 -0.093 0.000 1.279 102 I CA 0.343 61.532 61.300 -0.184 0.000 1.220 102 I CB -0.095 37.702 38.000 -0.338 0.000 1.027 102 I HN 0.008 nan 8.210 nan 0.000 0.428 103 G N 1.874 110.710 108.800 0.060 0.000 2.450 103 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.220 103 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.220 103 G C 1.572 176.615 174.900 0.238 0.000 1.130 103 G CA 0.792 46.091 45.100 0.331 0.000 0.760 103 G HN 0.544 nan 8.290 nan 0.000 0.557 104 G N -0.440 108.418 108.800 0.097 0.000 2.559 104 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.216 104 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.216 104 G C 1.538 176.423 174.900 -0.026 0.000 1.126 104 G CA 1.436 46.563 45.100 0.045 0.000 0.778 104 G HN 0.395 nan 8.290 nan 0.000 0.543 105 T N 0.052 114.530 114.554 -0.125 0.000 3.060 105 T HA 0.335 4.683 4.350 -0.003 0.000 0.249 105 T C -0.224 174.079 174.700 -0.662 0.000 1.079 105 T CA 0.071 61.914 62.100 -0.428 0.000 1.013 105 T CB 0.035 68.512 68.868 -0.651 0.000 0.975 105 T HN 0.104 nan 8.240 nan 0.000 0.518 106 F N 2.344 122.347 119.950 0.088 0.000 2.577 106 F HA 0.492 5.018 4.527 -0.003 0.000 0.318 106 F C 0.343 176.250 175.800 0.178 0.000 1.065 106 F CA -1.931 56.164 58.000 0.159 0.000 0.929 106 F CB 1.156 40.319 39.000 0.271 0.000 1.237 106 F HN -0.075 nan 8.300 nan 0.000 0.468 107 N N -0.288 118.617 118.700 0.342 0.000 2.405 107 N HA 0.148 4.886 4.740 -0.003 0.000 0.269 107 N C 0.236 175.883 175.510 0.228 0.000 1.249 107 N CA -0.419 52.768 53.050 0.228 0.000 0.974 107 N CB 0.312 38.897 38.487 0.164 0.000 1.204 107 N HN 0.451 nan 8.380 nan 0.000 0.565 108 D N -0.424 120.071 120.400 0.158 0.000 2.149 108 D HA -0.110 4.529 4.640 -0.003 0.000 0.198 108 D C 1.733 178.102 176.300 0.115 0.000 0.990 108 D CA 1.879 55.954 54.000 0.125 0.000 0.839 108 D CB -0.670 40.182 40.800 0.087 0.000 0.948 108 D HN 0.687 nan 8.370 nan 0.000 0.460 109 A N 1.266 124.156 122.820 0.116 0.000 1.851 109 A HA -0.144 4.175 4.320 -0.003 0.000 0.216 109 A C 2.364 180.022 177.584 0.123 0.000 1.195 109 A CA 2.692 54.792 52.037 0.105 0.000 0.622 109 A CB -0.982 18.078 19.000 0.099 0.000 0.831 109 A HN 0.248 nan 8.150 nan 0.000 0.444 110 A N -0.586 122.340 122.820 0.176 0.000 1.978 110 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 110 A C 2.106 179.793 177.584 0.171 0.000 1.170 110 A CA 1.957 54.109 52.037 0.191 0.000 0.636 110 A CB -0.412 18.768 19.000 0.300 0.000 0.810 110 A HN 0.603 nan 8.150 nan 0.000 0.448 111 K N 0.111 120.617 120.400 0.177 0.000 2.031 111 K HA -0.075 4.243 4.320 -0.003 0.000 0.205 111 K C 2.360 178.939 176.600 -0.035 0.000 1.049 111 K CA 1.448 57.783 56.287 0.080 0.000 0.939 111 K CB -0.203 32.377 32.500 0.133 0.000 0.717 111 K HN 0.566 nan 8.250 nan 0.000 0.438 112 S N 2.029 117.726 115.700 -0.005 0.000 2.370 112 S HA -0.146 4.323 4.470 -0.003 0.000 0.226 112 S C 1.968 176.567 174.600 -0.003 0.000 1.033 112 S CA 1.173 59.355 58.200 -0.028 0.000 1.011 112 S CB -0.545 62.662 63.200 0.012 0.000 0.852 112 S HN 0.176 nan 8.310 nan 0.000 0.457 113 L N 1.315 122.562 121.223 0.040 0.000 2.362 113 L HA 0.048 4.387 4.340 -0.003 0.000 0.219 113 L C 1.639 178.552 176.870 0.071 0.000 1.134 113 L CA 0.673 55.551 54.840 0.063 0.000 0.807 113 L CB -0.412 41.690 42.059 0.070 0.000 0.927 113 L HN 0.270 nan 8.230 nan 0.000 0.447 114 S N -1.221 114.509 115.700 0.050 0.000 2.557 114 S HA 0.161 4.629 4.470 -0.003 0.000 0.223 114 S C 0.346 174.987 174.600 0.068 0.000 0.969 114 S CA -0.042 58.223 58.200 0.108 0.000 0.927 114 S CB 0.123 63.423 63.200 0.167 0.000 0.806 114 S HN 0.254 nan 8.310 nan 0.000 0.489 115 K N 1.218 121.602 120.400 -0.026 0.000 2.259 115 K HA 0.553 4.871 4.320 -0.003 0.000 0.249 115 K C 0.541 177.204 176.600 0.104 0.000 0.942 115 K CA -0.652 55.587 56.287 -0.080 0.000 0.816 115 K CB 1.662 33.974 32.500 -0.313 0.000 1.155 115 K HN 0.185 nan 8.250 nan 0.000 0.428 116 G N 1.057 110.029 108.800 0.287 0.000 2.653 116 G HA2 0.069 4.028 3.960 -0.003 0.000 0.265 116 G HA3 0.069 4.028 3.960 -0.003 0.000 0.265 116 G C 0.896 175.851 174.900 0.093 0.000 1.237 116 G CA -0.451 44.768 45.100 0.198 0.000 0.946 116 G HN 0.581 nan 8.290 nan 0.000 0.522 117 L N -0.061 121.194 121.223 0.055 0.000 2.191 117 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 117 L C 2.327 179.220 176.870 0.038 0.000 1.103 117 L CA 1.371 56.239 54.840 0.047 0.000 0.769 117 L CB -0.275 41.812 42.059 0.047 0.000 0.908 117 L HN 0.696 nan 8.230 nan 0.000 0.438 118 D N -0.460 119.988 120.400 0.081 0.000 2.363 118 D HA -0.026 4.612 4.640 -0.003 0.000 0.226 118 D C 1.523 177.808 176.300 -0.026 0.000 1.020 118 D CA 0.818 54.871 54.000 0.088 0.000 0.892 118 D CB -0.065 40.872 40.800 0.229 0.000 0.900 118 D HN 0.264 nan 8.370 nan 0.000 0.531 119 G N -0.337 108.419 108.800 -0.073 0.000 2.179 119 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.260 119 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.260 119 G C 0.126 174.783 174.900 -0.405 0.000 0.977 119 G CA 0.164 45.120 45.100 -0.240 0.000 0.641 119 G HN 0.562 nan 8.290 nan 0.000 0.533 120 H N -0.570 118.384 119.070 -0.193 0.000 2.562 120 H HA 0.410 4.964 4.556 -0.003 0.000 0.352 120 H C 0.285 175.305 175.328 -0.513 0.000 1.125 120 H CA -0.260 55.581 56.048 -0.346 0.000 1.379 120 H CB 0.466 30.022 29.762 -0.342 0.000 1.464 120 H HN 0.195 nan 8.280 nan 0.000 0.563 121 Y N 1.184 121.285 120.300 -0.331 0.000 2.411 121 Y HA -0.076 4.472 4.550 -0.003 0.000 0.333 121 Y C 0.401 176.017 175.900 -0.473 0.000 1.186 121 Y CA 0.529 58.383 58.100 -0.411 0.000 1.381 121 Y CB 0.293 38.386 38.460 -0.612 0.000 1.273 121 Y HN 0.577 nan 8.280 nan 0.000 0.546 122 Y N 0.845 121.274 120.300 0.214 0.000 2.476 122 Y HA 0.328 4.876 4.550 -0.003 0.000 0.261 122 Y C -0.484 175.562 175.900 0.243 0.000 1.077 122 Y CA -0.442 57.776 58.100 0.197 0.000 1.240 122 Y CB 0.794 39.332 38.460 0.131 0.000 1.317 122 Y HN 0.439 nan 8.280 nan 0.000 0.540 123 L N 0.442 121.917 121.223 0.420 0.000 2.401 123 L HA 0.786 5.124 4.340 -0.003 0.000 0.266 123 L C -1.404 175.732 176.870 0.443 0.000 0.991 123 L CA -0.930 54.127 54.840 0.362 0.000 0.818 123 L CB 1.876 44.096 42.059 0.269 0.000 1.321 123 L HN -0.299 nan 8.230 nan 0.000 0.413 124 V N 5.754 125.842 119.914 0.290 0.000 2.347 124 V HA 0.491 4.610 4.120 -0.003 0.000 0.280 124 V C -2.084 174.020 176.094 0.017 0.000 1.021 124 V CA -1.378 60.990 62.300 0.113 0.000 0.847 124 V CB 1.155 33.009 31.823 0.053 0.000 0.990 124 V HN 0.649 nan 8.190 nan 0.000 0.444 125 P HA 0.311 nan 4.420 nan 0.000 0.279 125 P C -0.020 177.203 177.300 -0.128 0.000 1.252 125 P CA -0.323 62.653 63.100 -0.206 0.000 0.811 125 P CB 2.523 34.088 31.700 -0.226 0.000 1.035 126 L N 1.853 122.985 121.223 -0.152 0.000 2.663 126 L HA 0.346 4.685 4.340 -0.003 0.000 0.218 126 L C -0.253 176.713 176.870 0.159 0.000 1.043 126 L CA 0.927 55.777 54.840 0.016 0.000 0.876 126 L CB -0.156 41.891 42.059 -0.021 0.000 1.263 126 L HN 0.504 nan 8.230 nan 0.000 0.486 127 Y N -1.058 119.318 120.300 0.128 0.000 2.624 127 Y HA 0.522 5.071 4.550 -0.002 0.000 0.334 127 Y C -0.902 175.112 175.900 0.191 0.000 1.155 127 Y CA -1.661 56.559 58.100 0.200 0.000 1.046 127 Y CB -0.027 38.593 38.460 0.265 0.000 1.316 127 Y HN 0.245 nan 8.280 nan 0.000 0.457 128 N N 0.328 119.281 118.700 0.422 0.000 2.653 128 N HA 0.810 5.548 4.740 -0.003 0.000 0.294 128 N C -1.822 173.956 175.510 0.447 0.000 1.305 128 N CA -0.942 52.302 53.050 0.323 0.000 0.827 128 N CB 2.803 41.353 38.487 0.105 0.000 1.415 128 N HN 0.828 nan 8.380 nan 0.000 0.546 129 Y N -4.852 115.591 120.300 0.238 0.000 2.624 129 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 129 Y C -3.321 172.649 175.900 0.117 0.000 1.155 129 Y CA -2.455 55.735 58.100 0.149 0.000 1.046 129 Y CB 0.991 39.531 38.460 0.134 0.000 1.316 129 Y HN 0.384 nan 8.280 nan 0.000 0.457 130 P HA 0.166 nan 4.420 nan 0.000 0.286 130 P C -1.532 175.811 177.300 0.071 0.000 1.261 130 P CA -0.091 63.038 63.100 0.048 0.000 0.821 130 P CB 1.127 32.716 31.700 -0.185 0.000 1.013 131 W N 3.429 124.672 121.300 -0.094 0.000 2.308 131 W HA 0.421 5.080 4.660 -0.002 0.000 0.311 131 W C 0.017 176.400 176.519 -0.226 0.000 1.088 131 W CA 0.309 57.526 57.345 -0.214 0.000 1.309 131 W CB 0.810 30.176 29.460 -0.157 0.000 1.229 131 W HN 0.195 nan 8.180 nan 0.000 0.427 132 V N 0.639 120.349 119.914 -0.340 0.000 3.202 132 V HA 0.651 4.769 4.120 -0.003 0.000 0.306 132 V C -0.897 175.050 176.094 -0.245 0.000 1.283 132 V CA -1.483 60.686 62.300 -0.220 0.000 1.065 132 V CB 1.457 32.811 31.823 -0.782 0.000 1.079 132 V HN -0.075 nan 8.190 nan 0.000 0.448 133 V N 1.834 121.619 119.914 -0.216 0.000 2.368 133 V HA 0.443 4.561 4.120 -0.003 0.000 0.266 133 V C -0.364 175.433 176.094 -0.496 0.000 1.045 133 V CA 0.112 62.226 62.300 -0.310 0.000 0.899 133 V CB -0.002 31.360 31.823 -0.768 0.000 1.006 133 V HN 0.625 nan 8.190 nan 0.000 0.470 134 F N 5.624 125.541 119.950 -0.056 0.000 2.375 134 F HA 0.669 5.196 4.527 -0.001 0.000 0.333 134 F C 0.124 175.969 175.800 0.074 0.000 1.104 134 F CA -0.244 57.734 58.000 -0.037 0.000 1.149 134 F CB 1.014 39.944 39.000 -0.117 0.000 1.190 134 F HN 0.613 nan 8.300 nan 0.000 0.533 135 Y N -0.626 119.703 120.300 0.049 0.000 2.638 135 Y HA 0.487 5.036 4.550 -0.002 0.000 0.335 135 Y C -1.411 174.476 175.900 -0.022 0.000 1.155 135 Y CA -1.807 56.273 58.100 -0.034 0.000 1.046 135 Y CB 0.799 38.984 38.460 -0.458 0.000 1.303 135 Y HN 0.393 nan 8.280 nan 0.000 0.460 136 N N 2.596 121.401 118.700 0.174 0.000 2.422 136 N HA 0.182 4.921 4.740 -0.003 0.000 0.264 136 N C 0.207 175.834 175.510 0.195 0.000 1.063 136 N CA -0.304 52.830 53.050 0.139 0.000 0.959 136 N CB 1.862 40.498 38.487 0.249 0.000 1.087 136 N HN 0.753 nan 8.380 nan 0.000 0.483 137 K N 0.921 121.337 120.400 0.028 0.000 2.044 137 K HA -0.183 4.135 4.320 -0.003 0.000 0.210 137 K C 1.932 178.672 176.600 0.233 0.000 1.049 137 K CA 1.772 58.152 56.287 0.155 0.000 0.927 137 K CB -0.043 32.483 32.500 0.043 0.000 0.713 137 K HN 0.571 nan 8.250 nan 0.000 0.443 138 S N 0.764 116.564 115.700 0.167 0.000 2.383 138 S HA -0.141 4.327 4.470 -0.003 0.000 0.229 138 S C 2.162 176.866 174.600 0.173 0.000 1.030 138 S CA 1.474 59.759 58.200 0.142 0.000 1.002 138 S CB -0.709 62.554 63.200 0.104 0.000 0.829 138 S HN 0.049 nan 8.310 nan 0.000 0.467 139 V N 0.696 120.765 119.914 0.257 0.000 2.323 139 V HA -0.034 4.085 4.120 -0.003 0.000 0.244 139 V C 2.316 178.578 176.094 0.279 0.000 1.041 139 V CA 1.590 64.050 62.300 0.265 0.000 1.025 139 V CB -1.037 31.013 31.823 0.379 0.000 0.656 139 V HN 0.383 nan 8.190 nan 0.000 0.451 140 F N 0.606 120.671 119.950 0.192 0.000 2.161 140 F HA -0.217 4.308 4.527 -0.003 0.000 0.300 140 F C 2.526 178.330 175.800 0.006 0.000 1.089 140 F CA 1.585 59.673 58.000 0.146 0.000 1.282 140 F CB -0.847 38.285 39.000 0.220 0.000 1.010 140 F HN 0.183 nan 8.300 nan 0.000 0.485 141 Q N -0.245 119.686 119.800 0.219 0.000 1.993 141 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 141 Q C 2.485 178.481 176.000 -0.006 0.000 0.984 141 Q CA 2.582 58.441 55.803 0.094 0.000 0.837 141 Q CB -0.372 28.425 28.738 0.099 0.000 0.902 141 Q HN 0.427 nan 8.270 nan 0.000 0.423 142 S N -0.321 115.367 115.700 -0.019 0.000 2.461 142 S HA -0.018 4.450 4.470 -0.003 0.000 0.228 142 S C 1.446 175.950 174.600 -0.160 0.000 1.005 142 S CA 0.682 58.844 58.200 -0.063 0.000 0.942 142 S CB 0.083 63.266 63.200 -0.029 0.000 0.776 142 S HN 0.178 nan 8.310 nan 0.000 0.514 143 K N 0.535 120.745 120.400 -0.316 0.000 2.358 143 K HA 0.274 4.592 4.320 -0.003 0.000 0.197 143 K C 0.877 177.107 176.600 -0.616 0.000 1.025 143 K CA 0.336 56.276 56.287 -0.579 0.000 1.104 143 K CB 0.240 32.101 32.500 -1.065 0.000 0.855 143 K HN 0.491 nan 8.250 nan 0.000 0.531 144 G N 2.040 110.613 108.800 -0.378 0.000 2.272 144 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.280 144 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.280 144 G C -0.571 174.229 174.900 -0.167 0.000 1.067 144 G CA -0.021 44.953 45.100 -0.210 0.000 0.902 144 G HN 0.151 nan 8.290 nan 0.000 0.500 145 Y N 0.456 120.588 120.300 -0.280 0.000 2.304 145 Y HA 0.511 5.059 4.550 -0.003 0.000 0.328 145 Y C 0.829 176.511 175.900 -0.363 0.000 1.123 145 Y CA -1.716 56.069 58.100 -0.525 0.000 1.218 145 Y CB 0.849 38.572 38.460 -1.229 0.000 1.207 145 Y HN 0.220 nan 8.280 nan 0.000 0.495 146 E N 1.801 121.922 120.200 -0.132 0.000 2.231 146 E HA 0.276 4.624 4.350 -0.003 0.000 0.277 146 E C -0.588 175.932 176.600 -0.134 0.000 0.999 146 E CA -0.944 55.405 56.400 -0.085 0.000 0.827 146 E CB 2.167 31.808 29.700 -0.099 0.000 1.101 146 E HN 0.295 nan 8.360 nan 0.000 0.393 147 V N 5.183 125.032 119.914 -0.109 0.000 2.509 147 V HA 0.018 4.137 4.120 -0.003 0.000 0.297 147 V C -1.716 174.120 176.094 -0.431 0.000 1.014 147 V CA -0.596 61.485 62.300 -0.364 0.000 1.127 147 V CB -0.312 31.366 31.823 -0.241 0.000 0.925 147 V HN 0.502 nan 8.190 nan 0.000 0.480 148 P HA 0.364 nan 4.420 nan 0.000 0.292 148 P C -0.005 177.079 177.300 -0.361 0.000 1.287 148 P CA -0.477 62.372 63.100 -0.418 0.000 0.800 148 P CB 1.893 33.388 31.700 -0.341 0.000 0.945 149 A N 2.799 125.501 122.820 -0.196 0.000 2.220 149 A HA 0.238 4.556 4.320 -0.003 0.000 0.211 149 A C 0.898 178.442 177.584 -0.068 0.000 1.176 149 A CA 0.556 52.524 52.037 -0.115 0.000 0.834 149 A CB -0.202 18.754 19.000 -0.073 0.000 0.868 149 A HN 0.656 nan 8.150 nan 0.000 0.488 150 S N -3.307 112.357 115.700 -0.060 0.000 2.595 150 S HA 0.377 4.845 4.470 -0.003 0.000 0.281 150 S C 0.493 175.141 174.600 0.079 0.000 1.117 150 S CA -0.497 57.718 58.200 0.026 0.000 0.873 150 S CB 0.494 63.717 63.200 0.037 0.000 1.108 150 S HN 0.391 nan 8.310 nan 0.000 0.477 151 W N 2.001 123.284 121.300 -0.028 0.000 2.301 151 W HA -0.245 4.413 4.660 -0.002 0.000 0.325 151 W C 1.792 178.338 176.519 0.044 0.000 1.250 151 W CA 2.617 59.985 57.345 0.038 0.000 1.261 151 W CB -0.475 29.017 29.460 0.053 0.000 1.157 151 W HN 1.112 nan 8.180 nan 0.000 0.473 152 E N 0.427 120.730 120.200 0.171 0.000 2.086 152 E HA -0.290 4.059 4.350 -0.003 0.000 0.205 152 E C 2.164 178.702 176.600 -0.104 0.000 1.027 152 E CA 2.300 58.713 56.400 0.022 0.000 0.830 152 E CB -0.590 29.147 29.700 0.060 0.000 0.751 152 E HN 0.200 nan 8.360 nan 0.000 0.456 153 A N 0.132 122.902 122.820 -0.082 0.000 1.969 153 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 153 A C 1.955 179.434 177.584 -0.176 0.000 1.169 153 A CA 1.179 53.138 52.037 -0.131 0.000 0.635 153 A CB -0.739 18.190 19.000 -0.119 0.000 0.810 153 A HN 0.513 nan 8.150 nan 0.000 0.445 154 F N 0.854 120.569 119.950 -0.392 0.000 2.113 154 F HA -0.113 4.413 4.527 -0.003 0.000 0.297 154 F C 1.944 177.384 175.800 -0.601 0.000 1.103 154 F CA 0.996 58.701 58.000 -0.493 0.000 1.248 154 F CB -0.216 38.443 39.000 -0.569 0.000 0.999 154 F HN 0.127 nan 8.300 nan 0.000 0.475 155 I N 0.783 120.912 120.570 -0.734 0.000 2.226 155 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 155 I C 2.751 178.465 176.117 -0.672 0.000 1.100 155 I CA 1.420 62.204 61.300 -0.860 0.000 1.374 155 I CB -2.179 35.431 38.000 -0.650 0.000 1.057 155 I HN 0.195 nan 8.210 nan 0.000 0.413 156 A N 0.756 123.319 122.820 -0.428 0.000 1.908 156 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 156 A C 2.331 179.693 177.584 -0.369 0.000 1.181 156 A CA 1.658 53.503 52.037 -0.320 0.000 0.627 156 A CB -0.962 17.910 19.000 -0.212 0.000 0.818 156 A HN 0.391 nan 8.150 nan 0.000 0.445 157 L N -0.304 120.668 121.223 -0.418 0.000 2.046 157 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 157 L C 2.621 179.155 176.870 -0.559 0.000 1.077 157 L CA 2.184 56.739 54.840 -0.475 0.000 0.747 157 L CB -0.835 40.957 42.059 -0.445 0.000 0.896 157 L HN 0.338 nan 8.230 nan 0.000 0.432 158 A N -0.373 122.044 122.820 -0.673 0.000 1.902 158 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 158 A C 2.395 179.669 177.584 -0.516 0.000 1.181 158 A CA 1.601 53.224 52.037 -0.691 0.000 0.623 158 A CB -0.521 17.827 19.000 -1.087 0.000 0.818 158 A HN 0.501 nan 8.150 nan 0.000 0.443 159 R N -0.433 119.738 120.500 -0.549 0.000 2.096 159 R HA -0.141 4.198 4.340 -0.003 0.000 0.235 159 R C 2.331 178.546 176.300 -0.141 0.000 1.127 159 R CA 1.580 57.556 56.100 -0.207 0.000 0.968 159 R CB -0.312 29.891 30.300 -0.161 0.000 0.861 159 R HN 0.620 nan 8.270 nan 0.000 0.440 160 K N 0.853 121.125 120.400 -0.214 0.000 2.057 160 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 160 K C 2.119 178.654 176.600 -0.108 0.000 1.050 160 K CA 1.237 57.439 56.287 -0.142 0.000 0.935 160 K CB 0.060 32.455 32.500 -0.174 0.000 0.715 160 K HN 0.078 nan 8.250 nan 0.000 0.439 161 M N 0.475 119.932 119.600 -0.238 0.000 2.077 161 M HA -0.195 4.284 4.480 -0.003 0.000 0.261 161 M C 2.479 178.770 176.300 -0.015 0.000 1.070 161 M CA 1.653 56.869 55.300 -0.141 0.000 1.125 161 M CB -0.400 32.052 32.600 -0.245 0.000 1.339 161 M HN 0.238 nan 8.290 nan 0.000 0.409 162 Q N -0.116 119.674 119.800 -0.017 0.000 2.082 162 Q HA -0.255 4.083 4.340 -0.003 0.000 0.211 162 Q C 2.171 178.193 176.000 0.036 0.000 1.002 162 Q CA 2.412 58.240 55.803 0.041 0.000 0.868 162 Q CB -0.199 28.593 28.738 0.090 0.000 0.931 162 Q HN 0.440 nan 8.270 nan 0.000 0.414 163 S N -0.103 115.610 115.700 0.020 0.000 2.399 163 S HA -0.142 4.326 4.470 -0.003 0.000 0.231 163 S C 1.050 175.671 174.600 0.036 0.000 1.022 163 S CA 1.443 59.657 58.200 0.023 0.000 0.983 163 S CB -0.161 63.045 63.200 0.010 0.000 0.803 163 S HN 0.385 nan 8.310 nan 0.000 0.480 164 D N 0.199 120.632 120.400 0.055 0.000 2.349 164 D HA 0.216 4.854 4.640 -0.003 0.000 0.224 164 D C 1.377 177.718 176.300 0.068 0.000 1.029 164 D CA 0.890 54.935 54.000 0.075 0.000 0.879 164 D CB -0.007 40.878 40.800 0.143 0.000 0.906 164 D HN 0.565 nan 8.370 nan 0.000 0.528 165 G N 0.120 108.955 108.800 0.059 0.000 2.141 165 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.231 165 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.231 165 G C -0.084 174.857 174.900 0.068 0.000 0.984 165 G CA -0.304 44.830 45.100 0.055 0.000 0.660 165 G HN 0.181 nan 8.290 nan 0.000 0.525 166 L N 0.694 121.966 121.223 0.081 0.000 2.360 166 L HA 0.669 5.008 4.340 -0.003 0.000 0.271 166 L C 1.000 177.922 176.870 0.087 0.000 1.057 166 L CA -1.077 53.820 54.840 0.096 0.000 0.803 166 L CB 1.768 43.902 42.059 0.125 0.000 1.207 166 L HN -0.003 nan 8.230 nan 0.000 0.445 167 V N 5.599 125.573 119.914 0.100 0.000 2.479 167 V HA 0.078 4.196 4.120 -0.003 0.000 0.281 167 V C -1.553 174.609 176.094 0.115 0.000 1.031 167 V CA -0.603 61.763 62.300 0.110 0.000 1.038 167 V CB 0.786 32.685 31.823 0.127 0.000 0.981 167 V HN 0.762 nan 8.190 nan 0.000 0.478 168 P HA 0.041 nan 4.420 nan 0.000 0.213 168 P C 0.092 177.453 177.300 0.102 0.000 1.169 168 P CA 0.762 63.889 63.100 0.045 0.000 0.885 168 P CB 0.292 31.985 31.700 -0.011 0.000 0.779 169 L N -0.465 120.839 121.223 0.134 0.000 2.294 169 L HA 0.480 4.819 4.340 -0.003 0.000 0.283 169 L C 0.122 177.152 176.870 0.267 0.000 1.015 169 L CA -1.235 53.730 54.840 0.208 0.000 0.831 169 L CB 1.078 43.248 42.059 0.185 0.000 1.217 169 L HN -0.094 nan 8.230 nan 0.000 0.420 170 A N 3.681 126.673 122.820 0.287 0.000 2.511 170 A HA 0.370 4.689 4.320 -0.003 0.000 0.242 170 A C -0.863 176.987 177.584 0.444 0.000 1.069 170 A CA 0.504 52.726 52.037 0.308 0.000 0.763 170 A CB 0.009 19.163 19.000 0.258 0.000 1.001 170 A HN 0.506 nan 8.150 nan 0.000 0.498 171 F N 1.298 121.375 119.950 0.211 0.000 2.604 171 F HA 0.593 5.119 4.527 -0.002 0.000 0.316 171 F C -0.302 175.621 175.800 0.205 0.000 1.136 171 F CA -0.394 57.753 58.000 0.245 0.000 0.989 171 F CB 1.653 40.819 39.000 0.277 0.000 1.258 171 F HN 0.877 nan 8.300 nan 0.000 0.451 172 A N 3.869 126.504 122.820 -0.309 0.000 2.422 172 A HA 0.625 4.943 4.320 -0.003 0.000 0.302 172 A C -1.092 176.236 177.584 -0.426 0.000 1.041 172 A CA -0.341 51.535 52.037 -0.269 0.000 0.708 172 A CB 1.561 20.536 19.000 -0.041 0.000 1.257 172 A HN 0.661 nan 8.150 nan 0.000 0.414 173 D N 0.627 120.843 120.400 -0.307 0.000 2.563 173 D HA 0.094 4.732 4.640 -0.003 0.000 0.256 173 D C 1.111 177.344 176.300 -0.111 0.000 1.400 173 D CA 0.032 53.908 54.000 -0.207 0.000 0.800 173 D CB 0.331 41.034 40.800 -0.162 0.000 1.145 173 D HN 0.537 nan 8.370 nan 0.000 0.501 174 K N 0.375 120.715 120.400 -0.100 0.000 2.147 174 K HA -0.111 4.208 4.320 -0.003 0.000 0.205 174 K C 0.532 177.094 176.600 -0.062 0.000 1.049 174 K CA 1.130 57.382 56.287 -0.060 0.000 0.936 174 K CB 0.185 32.656 32.500 -0.049 0.000 0.722 174 K HN 0.147 nan 8.250 nan 0.000 0.446 175 D N -0.773 119.545 120.400 -0.137 0.000 2.371 175 D HA -0.038 4.600 4.640 -0.003 0.000 0.221 175 D C 1.324 177.510 176.300 -0.191 0.000 0.986 175 D CA 1.100 54.986 54.000 -0.190 0.000 0.899 175 D CB 0.462 41.003 40.800 -0.431 0.000 0.902 175 D HN 0.546 nan 8.370 nan 0.000 0.530 176 G N 1.266 110.000 108.800 -0.110 0.000 2.990 176 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.225 176 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.225 176 G C 1.221 176.201 174.900 0.133 0.000 1.304 176 G CA 0.402 45.527 45.100 0.042 0.000 0.816 176 G HN 0.417 nan 8.290 nan 0.000 0.528 177 W N 0.810 122.244 121.300 0.224 0.000 2.467 177 W HA 0.212 4.870 4.660 -0.003 0.000 0.275 177 W C -0.851 175.926 176.519 0.430 0.000 1.239 177 W CA 1.440 58.965 57.345 0.299 0.000 1.266 177 W CB -1.698 27.916 29.460 0.257 0.000 1.112 177 W HN 0.393 nan 8.180 nan 0.000 0.576 178 P HA -0.096 nan 4.420 nan 0.000 0.218 178 P C 2.052 179.730 177.300 0.630 0.000 1.149 178 P CA 3.325 66.671 63.100 0.409 0.000 0.817 178 P CB -0.303 31.355 31.700 -0.070 0.000 0.785 179 A N -0.772 122.334 122.820 0.477 0.000 2.067 179 A HA -0.059 4.260 4.320 -0.003 0.000 0.217 179 A C 2.022 179.956 177.584 0.582 0.000 1.156 179 A CA 0.800 53.239 52.037 0.671 0.000 0.683 179 A CB -1.447 17.993 19.000 0.733 0.000 0.808 179 A HN 0.124 nan 8.150 nan 0.000 0.455 180 L N -0.672 120.794 121.223 0.404 0.000 2.191 180 L HA -0.120 4.218 4.340 -0.003 0.000 0.212 180 L C 2.671 179.428 176.870 -0.188 0.000 1.103 180 L CA 0.932 55.843 54.840 0.119 0.000 0.769 180 L CB -0.896 41.133 42.059 -0.049 0.000 0.908 180 L HN 0.452 nan 8.230 nan 0.000 0.438 181 G N -0.424 108.297 108.800 -0.131 0.000 2.450 181 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.220 181 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.220 181 G C 1.605 176.618 174.900 0.188 0.000 1.130 181 G CA 1.309 46.301 45.100 -0.180 0.000 0.760 181 G HN 0.288 nan 8.290 nan 0.000 0.557 182 T N 0.239 114.907 114.554 0.191 0.000 2.896 182 T HA -0.009 4.339 4.350 -0.003 0.000 0.263 182 T C 1.874 176.229 174.700 -0.576 0.000 1.050 182 T CA 0.700 62.629 62.100 -0.286 0.000 1.140 182 T CB -0.222 68.326 68.868 -0.533 0.000 0.877 182 T HN 0.265 nan 8.240 nan 0.000 0.457 183 F N 2.553 122.245 119.950 -0.431 0.000 2.095 183 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 183 F C 1.941 177.545 175.800 -0.326 0.000 1.104 183 F CA 1.532 59.352 58.000 -0.301 0.000 1.232 183 F CB -0.223 38.769 39.000 -0.012 0.000 0.987 183 F HN 0.050 nan 8.300 nan 0.000 0.475 184 D N 0.429 120.766 120.400 -0.104 0.000 2.092 184 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 184 D C 2.168 178.169 176.300 -0.498 0.000 0.994 184 D CA 1.701 55.514 54.000 -0.313 0.000 0.828 184 D CB -0.595 39.968 40.800 -0.395 0.000 0.963 184 D HN 0.340 nan 8.370 nan 0.000 0.450 185 I N 0.488 120.788 120.570 -0.450 0.000 2.439 185 I HA -0.126 4.043 4.170 -0.003 0.000 0.251 185 I C 2.116 177.844 176.117 -0.649 0.000 1.139 185 I CA 0.772 61.755 61.300 -0.527 0.000 1.438 185 I CB -0.177 37.421 38.000 -0.670 0.000 1.085 185 I HN -0.037 nan 8.210 nan 0.000 0.427 186 L N 0.022 120.803 121.223 -0.736 0.000 2.046 186 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 186 L C 2.324 178.869 176.870 -0.541 0.000 1.077 186 L CA 1.565 56.037 54.840 -0.614 0.000 0.747 186 L CB -0.916 40.766 42.059 -0.629 0.000 0.896 186 L HN 0.304 nan 8.230 nan 0.000 0.432 187 N N 0.488 118.803 118.700 -0.642 0.000 2.058 187 N HA -0.165 4.574 4.740 -0.003 0.000 0.191 187 N C 1.880 177.160 175.510 -0.383 0.000 1.037 187 N CA 1.414 54.157 53.050 -0.511 0.000 0.848 187 N CB -0.246 37.978 38.487 -0.438 0.000 1.021 187 N HN 0.173 nan 8.380 nan 0.000 0.422 188 L N 0.071 121.057 121.223 -0.396 0.000 2.127 188 L HA -0.127 4.211 4.340 -0.003 0.000 0.211 188 L C 2.425 179.230 176.870 -0.110 0.000 1.089 188 L CA 0.926 55.612 54.840 -0.256 0.000 0.757 188 L CB -0.249 41.698 42.059 -0.187 0.000 0.899 188 L HN 0.173 nan 8.230 nan 0.000 0.434 189 R N -0.162 120.256 120.500 -0.137 0.000 2.093 189 R HA 0.032 4.370 4.340 -0.003 0.000 0.224 189 R C 2.132 178.439 176.300 0.012 0.000 1.101 189 R CA 1.251 57.342 56.100 -0.015 0.000 0.979 189 R CB -0.282 30.004 30.300 -0.023 0.000 0.877 189 R HN 0.390 nan 8.270 nan 0.000 0.441 190 I N -0.044 120.445 120.570 -0.134 0.000 2.628 190 I HA -0.087 4.082 4.170 -0.003 0.000 0.255 190 I C 0.930 176.986 176.117 -0.102 0.000 1.119 190 I CA 1.051 62.281 61.300 -0.117 0.000 1.448 190 I CB 0.048 37.904 38.000 -0.240 0.000 1.133 190 I HN 0.126 nan 8.210 nan 0.000 0.438 191 N N -0.358 118.131 118.700 -0.351 0.000 2.273 191 N HA 0.306 5.045 4.740 -0.003 0.000 0.192 191 N C 0.392 175.390 175.510 -0.853 0.000 1.132 191 N CA 0.452 53.168 53.050 -0.556 0.000 0.887 191 N CB 1.151 39.073 38.487 -0.942 0.000 1.048 191 N HN 0.325 nan 8.380 nan 0.000 0.490 192 G N 0.489 108.705 108.800 -0.973 0.000 2.710 192 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.668 192 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.668 192 G C -0.139 174.409 174.900 -0.587 0.000 1.320 192 G CA -0.194 44.207 45.100 -1.164 0.000 0.860 192 G HN 0.175 nan 8.290 nan 0.000 0.538 193 Y N 0.499 120.245 120.300 -0.924 0.000 2.184 193 Y HA 0.004 4.552 4.550 -0.003 0.000 0.290 193 Y C 2.603 178.283 175.900 -0.366 0.000 1.129 193 Y CA 2.663 60.270 58.100 -0.821 0.000 1.144 193 Y CB -0.069 37.524 38.460 -1.445 0.000 0.995 193 Y HN 0.537 nan 8.280 nan 0.000 0.513 194 D N -0.658 119.590 120.400 -0.252 0.000 2.097 194 D HA -0.248 4.391 4.640 -0.003 0.000 0.195 194 D C 1.939 178.107 176.300 -0.219 0.000 0.989 194 D CA 1.754 55.636 54.000 -0.196 0.000 0.827 194 D CB -0.924 39.860 40.800 -0.027 0.000 0.966 194 D HN 0.494 nan 8.370 nan 0.000 0.456 195 Y N 0.748 120.875 120.300 -0.288 0.000 2.097 195 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 195 Y C 2.566 178.280 175.900 -0.310 0.000 1.152 195 Y CA 2.269 60.205 58.100 -0.273 0.000 1.136 195 Y CB -0.421 37.887 38.460 -0.254 0.000 0.975 195 Y HN 0.087 nan 8.280 nan 0.000 0.498 196 H N -0.111 118.810 119.070 -0.248 0.000 2.319 196 H HA -0.197 4.357 4.556 -0.003 0.000 0.299 196 H C 2.011 177.079 175.328 -0.433 0.000 1.092 196 H CA 2.577 58.435 56.048 -0.316 0.000 1.302 196 H CB -0.378 29.188 29.762 -0.327 0.000 1.373 196 H HN 0.326 nan 8.280 nan 0.000 0.497 197 I N 0.705 120.920 120.570 -0.592 0.000 2.252 197 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 197 I C 2.269 178.093 176.117 -0.488 0.000 1.102 197 I CA 1.163 62.114 61.300 -0.582 0.000 1.385 197 I CB -1.045 36.603 38.000 -0.586 0.000 1.064 197 I HN 0.264 nan 8.210 nan 0.000 0.414 198 K N 0.499 120.616 120.400 -0.472 0.000 2.044 198 K HA -0.235 4.084 4.320 -0.003 0.000 0.210 198 K C 2.086 178.349 176.600 -0.562 0.000 1.049 198 K CA 1.507 57.514 56.287 -0.466 0.000 0.927 198 K CB -0.425 31.793 32.500 -0.470 0.000 0.713 198 K HN 0.111 nan 8.250 nan 0.000 0.443 199 L N 0.550 121.347 121.223 -0.710 0.000 2.046 199 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 199 L C 1.971 178.465 176.870 -0.626 0.000 1.077 199 L CA 1.650 56.005 54.840 -0.808 0.000 0.747 199 L CB -0.311 41.182 42.059 -0.942 0.000 0.896 199 L HN 0.199 nan 8.230 nan 0.000 0.432 200 M N -0.541 118.729 119.600 -0.549 0.000 2.195 200 M HA -0.226 4.252 4.480 -0.003 0.000 0.260 200 M C 1.896 178.067 176.300 -0.216 0.000 1.066 200 M CA 1.600 56.692 55.300 -0.348 0.000 1.089 200 M CB -1.017 31.322 32.600 -0.435 0.000 1.377 200 M HN 0.250 nan 8.290 nan 0.000 0.411 201 K N -1.995 118.214 120.400 -0.318 0.000 2.372 201 K HA 0.013 4.331 4.320 -0.003 0.000 0.200 201 K C -0.010 176.297 176.600 -0.489 0.000 1.022 201 K CA -0.077 56.051 56.287 -0.264 0.000 1.125 201 K CB -0.028 32.326 32.500 -0.244 0.000 0.855 201 K HN 0.194 nan 8.250 nan 0.000 0.524 202 H N 0.713 119.314 119.070 -0.781 0.000 2.776 202 H HA -0.178 4.377 4.556 -0.002 0.000 0.300 202 H C 0.086 175.067 175.328 -0.579 0.000 1.161 202 H CA 1.064 56.585 56.048 -0.878 0.000 1.147 202 H CB -1.437 27.347 29.762 -1.630 0.000 1.366 202 H HN 0.415 nan 8.280 nan 0.000 0.397 203 E N -0.958 118.929 120.200 -0.521 0.000 2.442 203 E HA 0.173 4.521 4.350 -0.003 0.000 0.195 203 E C 0.087 176.409 176.600 -0.463 0.000 1.030 203 E CA 0.775 56.913 56.400 -0.437 0.000 0.869 203 E CB 0.868 30.374 29.700 -0.323 0.000 0.857 203 E HN 0.177 nan 8.360 nan 0.000 0.505 204 V N 2.441 122.021 119.914 -0.555 0.000 2.735 204 V HA 0.284 4.403 4.120 -0.003 0.000 0.310 204 V C -2.359 173.411 176.094 -0.540 0.000 1.061 204 V CA -2.166 59.819 62.300 -0.525 0.000 0.913 204 V CB 2.196 33.631 31.823 -0.647 0.000 1.005 204 V HN -0.023 nan 8.190 nan 0.000 0.428 205 P HA 0.174 nan 4.420 nan 0.000 0.276 205 P C -0.217 177.006 177.300 -0.129 0.000 1.244 205 P CA -0.345 62.651 63.100 -0.174 0.000 0.801 205 P CB 0.956 32.618 31.700 -0.063 0.000 1.006 206 W N 0.125 121.461 121.300 0.060 0.000 2.937 206 W HA -0.037 4.622 4.660 -0.003 0.000 0.245 206 W C 1.949 178.522 176.519 0.090 0.000 1.306 206 W CA 1.275 58.663 57.345 0.071 0.000 1.470 206 W CB -0.790 28.697 29.460 0.046 0.000 1.132 206 W HN 0.350 nan 8.180 nan 0.000 0.675 207 T N -3.583 111.111 114.554 0.233 0.000 3.100 207 T HA -0.016 4.333 4.350 -0.003 0.000 0.253 207 T C 0.376 175.150 174.700 0.123 0.000 1.118 207 T CA -0.094 62.104 62.100 0.164 0.000 1.058 207 T CB -0.268 68.669 68.868 0.114 0.000 0.953 207 T HN -0.108 nan 8.240 nan 0.000 0.515 208 D N 3.111 123.569 120.400 0.097 0.000 2.506 208 D HA 0.055 4.693 4.640 -0.003 0.000 0.234 208 D C -1.003 175.370 176.300 0.122 0.000 1.143 208 D CA -1.458 52.596 54.000 0.089 0.000 0.871 208 D CB 1.080 41.932 40.800 0.087 0.000 1.190 208 D HN 0.017 nan 8.370 nan 0.000 0.459 209 P HA -0.092 nan 4.420 nan 0.000 0.220 209 P C 1.382 178.704 177.300 0.037 0.000 1.148 209 P CA 1.039 64.177 63.100 0.064 0.000 0.803 209 P CB -0.050 31.669 31.700 0.032 0.000 0.782 210 G N 0.515 109.321 108.800 0.011 0.000 2.505 210 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.220 210 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.220 210 G C 1.692 176.571 174.900 -0.036 0.000 1.145 210 G CA 0.926 45.936 45.100 -0.151 0.000 0.761 210 G HN 0.210 nan 8.290 nan 0.000 0.571 211 V N 0.886 120.892 119.914 0.153 0.000 2.379 211 V HA -0.140 3.978 4.120 -0.003 0.000 0.245 211 V C 3.143 179.411 176.094 0.288 0.000 1.044 211 V CA 2.231 64.684 62.300 0.256 0.000 1.036 211 V CB -0.822 31.244 31.823 0.406 0.000 0.664 211 V HN 0.423 nan 8.190 nan 0.000 0.453 212 T N -0.246 114.451 114.554 0.238 0.000 2.699 212 T HA -0.286 4.063 4.350 -0.003 0.000 0.268 212 T C 1.924 176.708 174.700 0.140 0.000 1.036 212 T CA 1.717 63.945 62.100 0.213 0.000 1.147 212 T CB -0.252 68.697 68.868 0.135 0.000 0.862 212 T HN 0.434 nan 8.240 nan 0.000 0.446 213 K N 0.385 120.807 120.400 0.037 0.000 2.057 213 K HA -0.058 4.261 4.320 -0.003 0.000 0.207 213 K C 2.372 178.920 176.600 -0.087 0.000 1.049 213 K CA 0.958 57.223 56.287 -0.037 0.000 0.931 213 K CB -0.469 31.968 32.500 -0.105 0.000 0.714 213 K HN 0.150 nan 8.250 nan 0.000 0.440 214 V N 0.824 120.635 119.914 -0.172 0.000 2.255 214 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 214 V C 1.982 177.946 176.094 -0.215 0.000 1.051 214 V CA 1.904 63.989 62.300 -0.358 0.000 1.018 214 V CB -0.539 30.845 31.823 -0.732 0.000 0.641 214 V HN 0.212 nan 8.190 nan 0.000 0.445 215 F N 0.112 120.068 119.950 0.009 0.000 2.234 215 F HA -0.143 4.383 4.527 -0.003 0.000 0.299 215 F C 2.348 178.226 175.800 0.129 0.000 1.087 215 F CA 1.461 59.441 58.000 -0.032 0.000 1.340 215 F CB -0.420 38.441 39.000 -0.232 0.000 1.031 215 F HN 0.189 nan 8.300 nan 0.000 0.500 216 D N -0.125 120.431 120.400 0.261 0.000 2.144 216 D HA -0.207 4.432 4.640 -0.003 0.000 0.199 216 D C 2.111 178.532 176.300 0.202 0.000 0.984 216 D CA 1.107 55.236 54.000 0.216 0.000 0.834 216 D CB -0.375 40.500 40.800 0.126 0.000 0.955 216 D HN 0.280 nan 8.370 nan 0.000 0.465 217 Q N -0.679 119.182 119.800 0.102 0.000 2.119 217 Q HA -0.118 4.220 4.340 -0.003 0.000 0.201 217 Q C 1.869 178.064 176.000 0.326 0.000 0.972 217 Q CA 0.943 56.764 55.803 0.029 0.000 0.847 217 Q CB -0.225 28.336 28.738 -0.295 0.000 0.903 217 Q HN 0.296 nan 8.270 nan 0.000 0.433 218 W N 1.284 122.684 121.300 0.166 0.000 2.363 218 W HA -0.128 4.530 4.660 -0.003 0.000 0.296 218 W C 1.653 178.448 176.519 0.460 0.000 1.212 218 W CA 1.520 59.067 57.345 0.336 0.000 1.260 218 W CB -0.333 29.297 29.460 0.283 0.000 1.131 218 W HN 0.189 nan 8.180 nan 0.000 0.530 219 R N -0.040 120.879 120.500 0.698 0.000 2.117 219 R HA -0.225 4.114 4.340 -0.003 0.000 0.243 219 R C 2.181 178.687 176.300 0.344 0.000 1.143 219 R CA 2.031 58.400 56.100 0.448 0.000 0.968 219 R CB -0.769 29.732 30.300 0.336 0.000 0.863 219 R HN 0.269 nan 8.270 nan 0.000 0.444 220 E N 0.669 121.109 120.200 0.400 0.000 2.047 220 E HA -0.204 4.145 4.350 -0.003 0.000 0.191 220 E C 1.866 178.720 176.600 0.422 0.000 0.987 220 E CA 0.912 57.547 56.400 0.391 0.000 0.799 220 E CB -0.003 29.997 29.700 0.500 0.000 0.752 220 E HN 0.154 nan 8.360 nan 0.000 0.449 221 L N 0.821 122.384 121.223 0.566 0.000 2.131 221 L HA -0.034 4.304 4.340 -0.003 0.000 0.210 221 L C 2.221 179.306 176.870 0.359 0.000 1.092 221 L CA 1.937 57.064 54.840 0.479 0.000 0.759 221 L CB -0.618 41.775 42.059 0.555 0.000 0.903 221 L HN 0.204 nan 8.230 nan 0.000 0.435 222 A N -0.346 122.705 122.820 0.386 0.000 1.978 222 A HA -0.150 4.168 4.320 -0.003 0.000 0.220 222 A C 2.409 180.007 177.584 0.024 0.000 1.170 222 A CA 1.599 53.779 52.037 0.237 0.000 0.636 222 A CB -1.094 17.992 19.000 0.144 0.000 0.810 222 A HN 0.550 nan 8.150 nan 0.000 0.448 223 A N -2.044 120.691 122.820 -0.142 0.000 2.178 223 A HA 0.009 4.328 4.320 -0.003 0.000 0.218 223 A C 1.568 178.853 177.584 -0.500 0.000 1.157 223 A CA 1.333 53.133 52.037 -0.395 0.000 0.689 223 A CB -0.584 18.040 19.000 -0.627 0.000 0.787 223 A HN 0.631 nan 8.150 nan 0.000 0.465 224 Y N -0.623 119.673 120.300 -0.006 0.000 2.481 224 Y HA 0.244 4.793 4.550 -0.003 0.000 0.247 224 Y C 0.715 176.604 175.900 -0.018 0.000 1.151 224 Y CA -0.549 57.519 58.100 -0.055 0.000 1.238 224 Y CB 0.082 38.443 38.460 -0.166 0.000 1.179 224 Y HN 0.316 nan 8.280 nan 0.000 0.524 225 Q N 1.081 120.946 119.800 0.109 0.000 2.243 225 Q HA 0.166 4.505 4.340 -0.003 0.000 0.252 225 Q C -0.180 175.938 176.000 0.195 0.000 0.909 225 Q CA -0.603 55.268 55.803 0.114 0.000 0.922 225 Q CB 1.235 29.922 28.738 -0.084 0.000 1.215 225 Q HN 0.237 nan 8.270 nan 0.000 0.427 226 Q N 2.406 122.367 119.800 0.268 0.000 2.549 226 Q HA -0.137 4.202 4.340 -0.003 0.000 0.347 226 Q C -0.672 175.470 176.000 0.237 0.000 1.081 226 Q CA 0.803 56.751 55.803 0.243 0.000 1.093 226 Q CB 0.504 29.404 28.738 0.270 0.000 1.067 226 Q HN 0.319 nan 8.270 nan 0.000 0.398 227 K N 1.483 121.974 120.400 0.151 0.000 2.286 227 K HA 0.147 4.466 4.320 -0.003 0.000 0.256 227 K C 0.778 177.449 176.600 0.118 0.000 0.999 227 K CA 0.551 56.910 56.287 0.120 0.000 0.908 227 K CB 0.339 32.882 32.500 0.071 0.000 0.981 227 K HN 0.940 nan 8.250 nan 0.000 0.500 228 G N 0.215 109.070 108.800 0.093 0.000 2.160 228 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.251 228 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.251 228 G C 0.742 175.681 174.900 0.065 0.000 1.008 228 G CA 0.394 45.533 45.100 0.066 0.000 0.724 228 G HN 0.679 nan 8.290 nan 0.000 0.514 229 A N -0.066 122.814 122.820 0.101 0.000 1.968 229 A HA 0.113 4.431 4.320 -0.003 0.000 0.217 229 A C 1.945 179.510 177.584 -0.032 0.000 1.169 229 A CA 1.839 53.902 52.037 0.044 0.000 0.638 229 A CB -0.370 18.698 19.000 0.113 0.000 0.812 229 A HN 0.613 nan 8.150 nan 0.000 0.446 230 N N -0.418 118.288 118.700 0.011 0.000 2.453 230 N HA -0.061 4.677 4.740 -0.003 0.000 0.183 230 N C 1.402 176.905 175.510 -0.012 0.000 1.041 230 N CA 0.587 53.635 53.050 -0.003 0.000 0.900 230 N CB -0.077 38.421 38.487 0.019 0.000 0.961 230 N HN 0.494 nan 8.380 nan 0.000 0.443 231 G N -0.065 108.731 108.800 -0.006 0.000 3.088 231 G HA2 0.030 3.989 3.960 -0.003 0.000 0.217 231 G HA3 0.030 3.989 3.960 -0.003 0.000 0.217 231 G C 0.354 175.242 174.900 -0.020 0.000 1.159 231 G CA -0.322 44.773 45.100 -0.009 0.000 0.760 231 G HN 0.090 nan 8.290 nan 0.000 0.550 232 R N 1.284 121.765 120.500 -0.032 0.000 2.393 232 R HA 0.443 4.782 4.340 -0.003 0.000 0.310 232 R C 0.260 176.519 176.300 -0.068 0.000 0.968 232 R CA -0.367 55.709 56.100 -0.039 0.000 0.867 232 R CB 0.925 31.215 30.300 -0.017 0.000 1.124 232 R HN 0.146 nan 8.270 nan 0.000 0.450 233 T N 1.200 115.701 114.554 -0.089 0.000 2.898 233 T HA 0.021 4.369 4.350 -0.003 0.000 0.301 233 T C 1.624 176.253 174.700 -0.118 0.000 1.049 233 T CA -0.662 61.352 62.100 -0.142 0.000 1.095 233 T CB 0.553 69.288 68.868 -0.222 0.000 0.976 233 T HN 0.882 nan 8.240 nan 0.000 0.539 234 W N 1.670 122.877 121.300 -0.156 0.000 2.388 234 W HA -0.139 4.521 4.660 0.001 0.000 0.294 234 W C 1.262 177.726 176.519 -0.091 0.000 1.212 234 W CA 0.779 58.038 57.345 -0.142 0.000 1.271 234 W CB -0.985 28.352 29.460 -0.206 0.000 1.126 234 W HN 0.616 nan 8.180 nan 0.000 0.535 235 Q N 1.280 120.581 119.800 -0.831 0.000 2.135 235 Q HA -0.188 4.151 4.340 -0.003 0.000 0.204 235 Q C 1.737 177.576 176.000 -0.269 0.000 0.981 235 Q CA 2.466 57.821 55.803 -0.748 0.000 0.856 235 Q CB -0.573 27.626 28.738 -0.899 0.000 0.902 235 Q HN 0.201 nan 8.270 nan 0.000 0.425 236 D N -0.476 119.808 120.400 -0.195 0.000 2.149 236 D HA -0.029 4.609 4.640 -0.003 0.000 0.201 236 D C 1.688 177.982 176.300 -0.010 0.000 0.972 236 D CA 1.195 55.139 54.000 -0.093 0.000 0.835 236 D CB -0.181 40.572 40.800 -0.078 0.000 0.966 236 D HN 0.276 nan 8.370 nan 0.000 0.476 237 A N 0.966 123.809 122.820 0.038 0.000 1.933 237 A HA -0.041 4.278 4.320 -0.003 0.000 0.218 237 A C 2.281 179.950 177.584 0.142 0.000 1.175 237 A CA 2.038 54.145 52.037 0.116 0.000 0.628 237 A CB -0.603 18.496 19.000 0.165 0.000 0.814 237 A HN 0.224 nan 8.150 nan 0.000 0.444 238 A N -0.115 122.796 122.820 0.152 0.000 1.930 238 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 238 A C 2.116 179.756 177.584 0.093 0.000 1.175 238 A CA 1.889 54.027 52.037 0.169 0.000 0.627 238 A CB -0.425 18.721 19.000 0.242 0.000 0.815 238 A HN 0.579 nan 8.150 nan 0.000 0.443 239 K N -0.076 120.329 120.400 0.009 0.000 2.097 239 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 239 K C 2.079 178.671 176.600 -0.014 0.000 1.049 239 K CA 1.231 57.490 56.287 -0.047 0.000 0.933 239 K CB -0.346 32.110 32.500 -0.073 0.000 0.717 239 K HN 0.331 nan 8.250 nan 0.000 0.442 240 A N 1.426 124.267 122.820 0.034 0.000 1.933 240 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 240 A C 2.053 179.695 177.584 0.096 0.000 1.175 240 A CA 1.385 53.460 52.037 0.063 0.000 0.628 240 A CB -0.573 18.479 19.000 0.088 0.000 0.814 240 A HN 0.409 nan 8.150 nan 0.000 0.444 241 L N -0.035 121.271 121.223 0.139 0.000 2.005 241 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 241 L C 2.302 179.266 176.870 0.155 0.000 1.072 241 L CA 2.674 57.634 54.840 0.199 0.000 0.744 241 L CB -0.673 41.551 42.059 0.276 0.000 0.895 241 L HN 0.581 nan 8.230 nan 0.000 0.433 242 E N -0.422 119.797 120.200 0.030 0.000 2.118 242 E HA -0.262 4.087 4.350 -0.003 0.000 0.195 242 E C 1.457 177.964 176.600 -0.154 0.000 0.992 242 E CA 1.666 57.888 56.400 -0.297 0.000 0.804 242 E CB -0.174 29.080 29.700 -0.743 0.000 0.741 242 E HN 0.704 nan 8.360 nan 0.000 0.458 243 N N -0.046 118.612 118.700 -0.070 0.000 2.383 243 N HA 0.020 4.759 4.740 -0.003 0.000 0.192 243 N C -0.463 175.063 175.510 0.028 0.000 1.141 243 N CA 0.041 53.073 53.050 -0.030 0.000 0.851 243 N CB 0.268 38.737 38.487 -0.029 0.000 0.976 243 N HN 0.050 nan 8.380 nan 0.000 0.465 244 K N -0.473 119.969 120.400 0.070 0.000 3.230 244 K HA -0.262 4.056 4.320 -0.003 0.000 0.285 244 K C 0.327 176.995 176.600 0.114 0.000 1.196 244 K CA 0.507 56.864 56.287 0.117 0.000 0.838 244 K CB -1.338 31.225 32.500 0.106 0.000 1.262 244 K HN 0.395 nan 8.250 nan 0.000 0.492 245 Q N -0.455 119.404 119.800 0.099 0.000 2.389 245 Q HA 0.150 4.488 4.340 -0.003 0.000 0.204 245 Q C 0.616 176.690 176.000 0.123 0.000 0.944 245 Q CA 0.942 56.803 55.803 0.096 0.000 0.908 245 Q CB 0.567 29.349 28.738 0.073 0.000 1.002 245 Q HN 0.449 nan 8.270 nan 0.000 0.493 246 A N -0.761 122.151 122.820 0.152 0.000 2.384 246 A HA 0.667 4.985 4.320 -0.003 0.000 0.312 246 A C 0.731 178.456 177.584 0.235 0.000 1.113 246 A CA -0.233 51.913 52.037 0.182 0.000 0.779 246 A CB 1.235 20.350 19.000 0.192 0.000 1.307 246 A HN 0.182 nan 8.150 nan 0.000 0.436 247 G N -0.062 108.887 108.800 0.248 0.000 2.492 247 G HA2 0.384 4.342 3.960 -0.003 0.000 0.214 247 G HA3 0.384 4.342 3.960 -0.003 0.000 0.214 247 G C 0.466 175.632 174.900 0.443 0.000 1.147 247 G CA 1.084 46.391 45.100 0.345 0.000 0.809 247 G HN 0.928 nan 8.290 nan 0.000 0.533 248 M N -1.956 117.857 119.600 0.355 0.000 2.682 248 M HA 0.712 5.191 4.480 -0.003 0.000 0.272 248 M C -1.684 174.817 176.300 0.334 0.000 1.232 248 M CA -0.939 54.586 55.300 0.375 0.000 0.849 248 M CB 2.239 35.091 32.600 0.421 0.000 1.695 248 M HN -0.072 nan 8.290 nan 0.000 0.481 249 M N 2.250 122.058 119.600 0.346 0.000 2.322 249 M HA 0.544 5.023 4.480 -0.003 0.000 0.286 249 M C -2.314 174.238 176.300 0.420 0.000 1.111 249 M CA -0.533 54.988 55.300 0.369 0.000 0.941 249 M CB 2.657 35.441 32.600 0.306 0.000 1.671 249 M HN 0.800 nan 8.290 nan 0.000 0.470 250 F N 5.023 125.149 119.950 0.293 0.000 2.404 250 F HA 0.571 5.097 4.527 -0.002 0.000 0.358 250 F C -0.391 175.530 175.800 0.201 0.000 1.120 250 F CA 0.552 58.716 58.000 0.273 0.000 1.144 250 F CB 0.535 39.769 39.000 0.390 0.000 1.133 250 F HN 0.729 nan 8.300 nan 0.000 0.495 251 Q N 2.504 121.982 119.800 -0.537 0.000 2.765 251 Q HA 0.377 4.716 4.340 -0.003 0.000 0.343 251 Q C -0.901 174.195 176.000 -1.506 0.000 0.744 251 Q CA -0.881 54.139 55.803 -1.304 0.000 0.882 251 Q CB 1.335 29.552 28.738 -0.867 0.000 1.276 251 Q HN 0.753 nan 8.270 nan 0.000 0.508 252 G N 0.096 107.665 108.800 -2.050 0.000 2.444 252 G HA2 0.298 4.256 3.960 -0.003 0.000 0.268 252 G HA3 0.298 4.256 3.960 -0.003 0.000 0.268 252 G C 0.766 175.301 174.900 -0.608 0.000 1.203 252 G CA 0.316 44.701 45.100 -1.191 0.000 0.835 252 G HN 0.540 nan 8.290 nan 0.000 0.543 253 S N 0.881 116.448 115.700 -0.222 0.000 2.428 253 S HA -0.169 4.300 4.470 -0.003 0.000 0.230 253 S C 1.825 176.148 174.600 -0.461 0.000 1.014 253 S CA 0.937 58.964 58.200 -0.288 0.000 0.957 253 S CB -0.338 62.910 63.200 0.080 0.000 0.784 253 S HN 0.696 nan 8.310 nan 0.000 0.499 254 N N 1.238 119.506 118.700 -0.721 0.000 2.334 254 N HA -0.193 4.545 4.740 -0.003 0.000 0.187 254 N C 1.557 176.652 175.510 -0.692 0.000 1.016 254 N CA 1.454 54.046 53.050 -0.762 0.000 0.879 254 N CB 0.000 37.584 38.487 -1.505 0.000 0.965 254 N HN 0.608 nan 8.380 nan 0.000 0.438 255 Q N -0.471 118.834 119.800 -0.825 0.000 2.225 255 Q HA 0.092 4.430 4.340 -0.003 0.000 0.193 255 Q C 2.317 177.966 176.000 -0.585 0.000 0.990 255 Q CA 0.574 55.767 55.803 -1.018 0.000 0.841 255 Q CB -0.228 27.468 28.738 -1.736 0.000 0.941 255 Q HN 0.011 nan 8.270 nan 0.000 0.516 256 V N 1.294 120.795 119.914 -0.688 0.000 2.255 256 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 256 V C 2.164 177.907 176.094 -0.585 0.000 1.051 256 V CA 2.085 64.028 62.300 -0.596 0.000 1.018 256 V CB -1.071 30.097 31.823 -1.093 0.000 0.641 256 V HN 0.471 nan 8.190 nan 0.000 0.445 257 A N -0.429 121.957 122.820 -0.722 0.000 2.014 257 A HA 0.118 4.437 4.320 -0.003 0.000 0.218 257 A C 2.328 179.714 177.584 -0.331 0.000 1.163 257 A CA 1.545 53.306 52.037 -0.461 0.000 0.652 257 A CB -0.528 18.326 19.000 -0.243 0.000 0.808 257 A HN 0.552 nan 8.150 nan 0.000 0.449 258 A N -0.041 122.383 122.820 -0.661 0.000 1.968 258 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 258 A C 1.996 179.195 177.584 -0.641 0.000 1.169 258 A CA 1.411 52.672 52.037 -1.294 0.000 0.638 258 A CB -0.578 17.421 19.000 -1.670 0.000 0.812 258 A HN 0.606 nan 8.150 nan 0.000 0.446 259 N N -1.480 117.056 118.700 -0.273 0.000 2.270 259 N HA -0.089 4.650 4.740 -0.003 0.000 0.181 259 N C -0.438 175.056 175.510 -0.027 0.000 1.016 259 N CA 0.244 53.238 53.050 -0.094 0.000 0.870 259 N CB -0.093 38.438 38.487 0.073 0.000 0.979 259 N HN 0.398 nan 8.380 nan 0.000 0.431 260 Y N 1.922 122.107 120.300 -0.192 0.000 2.620 260 Y HA -0.050 4.500 4.550 -0.001 0.000 0.330 260 Y C 0.981 176.819 175.900 -0.103 0.000 1.186 260 Y CA -0.091 57.934 58.100 -0.126 0.000 1.467 260 Y CB 0.266 38.662 38.460 -0.106 0.000 1.262 260 Y HN -0.141 nan 8.280 nan 0.000 0.550 261 S N 2.684 118.355 115.700 -0.048 0.000 2.593 261 S HA -0.027 4.441 4.470 -0.003 0.000 0.303 261 S C 1.259 175.890 174.600 0.051 0.000 1.267 261 S CA 0.122 58.306 58.200 -0.026 0.000 1.047 261 S CB 0.262 63.417 63.200 -0.075 0.000 0.777 261 S HN 0.880 nan 8.310 nan 0.000 0.498 262 A N 5.807 128.656 122.820 0.048 0.000 1.972 262 A HA -0.064 4.254 4.320 -0.003 0.000 0.219 262 A C 2.149 179.751 177.584 0.029 0.000 1.169 262 A CA 1.150 53.220 52.037 0.056 0.000 0.635 262 A CB -0.344 18.685 19.000 0.049 0.000 0.810 262 A HN 0.812 nan 8.150 nan 0.000 0.446 263 K N 0.178 120.587 120.400 0.015 0.000 2.148 263 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 263 K C 1.022 177.635 176.600 0.023 0.000 1.050 263 K CA 1.074 57.365 56.287 0.007 0.000 0.942 263 K CB -0.361 32.135 32.500 -0.006 0.000 0.724 263 K HN 0.434 nan 8.250 nan 0.000 0.446 264 N N 0.734 119.457 118.700 0.039 0.000 2.392 264 N HA -0.037 4.701 4.740 -0.003 0.000 0.177 264 N C 1.593 177.241 175.510 0.230 0.000 1.066 264 N CA 0.096 53.192 53.050 0.077 0.000 0.895 264 N CB -0.012 38.436 38.487 -0.065 0.000 0.988 264 N HN 0.030 nan 8.380 nan 0.000 0.457 265 L N 2.153 123.504 121.223 0.213 0.000 2.079 265 L HA -0.008 4.331 4.340 -0.003 0.000 0.210 265 L C -1.101 175.809 176.870 0.067 0.000 1.081 265 L CA 1.859 56.803 54.840 0.173 0.000 0.752 265 L CB -1.203 40.923 42.059 0.113 0.000 0.896 265 L HN 0.006 nan 8.230 nan 0.000 0.433 266 P HA -0.102 nan 4.420 nan 0.000 0.225 266 P C 0.790 178.098 177.300 0.013 0.000 1.148 266 P CA 1.143 64.252 63.100 0.014 0.000 0.779 266 P CB -0.010 31.695 31.700 0.009 0.000 0.780 267 D N -1.495 118.935 120.400 0.051 0.000 2.347 267 D HA -0.009 4.630 4.640 -0.003 0.000 0.213 267 D C 0.302 176.593 176.300 -0.015 0.000 0.985 267 D CA 0.054 54.081 54.000 0.046 0.000 0.879 267 D CB -0.272 40.590 40.800 0.104 0.000 0.919 267 D HN -0.005 nan 8.370 nan 0.000 0.526 268 L N 0.672 121.860 121.223 -0.057 0.000 2.349 268 L HA 0.366 4.704 4.340 -0.003 0.000 0.275 268 L C -0.312 176.417 176.870 -0.235 0.000 1.115 268 L CA 0.260 54.981 54.840 -0.199 0.000 0.820 268 L CB 1.220 43.035 42.059 -0.407 0.000 1.135 268 L HN -0.182 nan 8.230 nan 0.000 0.445 269 D N 2.426 122.567 120.400 -0.433 0.000 2.626 269 D HA 0.526 5.164 4.640 -0.003 0.000 0.278 269 D C -1.460 174.549 176.300 -0.485 0.000 1.211 269 D CA -0.114 53.578 54.000 -0.514 0.000 0.903 269 D CB 1.790 42.150 40.800 -0.734 0.000 1.408 269 D HN 0.222 nan 8.370 nan 0.000 0.454 270 F N -0.520 119.216 119.950 -0.357 0.000 2.643 270 F HA 0.796 5.321 4.527 -0.003 0.000 0.314 270 F C -1.521 174.324 175.800 0.076 0.000 1.096 270 F CA -1.287 56.528 58.000 -0.308 0.000 0.953 270 F CB 0.999 39.543 39.000 -0.760 0.000 1.345 270 F HN 0.163 nan 8.300 nan 0.000 0.468 271 F N 0.591 120.744 119.950 0.340 0.000 2.577 271 F HA 0.788 5.313 4.527 -0.002 0.000 0.318 271 F C -0.356 175.616 175.800 0.286 0.000 1.065 271 F CA -1.826 56.314 58.000 0.234 0.000 0.929 271 F CB 0.788 39.837 39.000 0.081 0.000 1.237 271 F HN 0.639 nan 8.300 nan 0.000 0.468 272 V N 0.129 120.301 119.914 0.432 0.000 2.963 272 V HA 0.182 4.300 4.120 -0.003 0.000 0.306 272 V C 0.060 176.328 176.094 0.291 0.000 1.077 272 V CA -0.738 61.745 62.300 0.305 0.000 1.124 272 V CB 0.433 32.409 31.823 0.255 0.000 0.987 272 V HN 0.847 nan 8.190 nan 0.000 0.487 273 F N 5.664 125.662 119.950 0.080 0.000 2.608 273 F HA 0.337 4.863 4.527 -0.003 0.000 0.380 273 F C -1.751 174.006 175.800 -0.072 0.000 1.083 273 F CA -1.092 56.850 58.000 -0.097 0.000 1.266 273 F CB 0.289 39.167 39.000 -0.203 0.000 1.076 273 F HN 0.478 nan 8.300 nan 0.000 0.574 274 P HA 0.081 nan 4.420 nan 0.000 0.268 274 P C -1.213 176.123 177.300 0.060 0.000 1.208 274 P CA -0.139 62.844 63.100 -0.196 0.000 0.777 274 P CB 0.499 31.958 31.700 -0.402 0.000 0.875 275 A N 2.732 125.595 122.820 0.072 0.000 2.477 275 A HA 0.184 4.503 4.320 -0.003 0.000 0.246 275 A C 0.941 178.602 177.584 0.128 0.000 1.078 275 A CA 0.240 52.336 52.037 0.098 0.000 0.770 275 A CB -0.675 18.357 19.000 0.053 0.000 1.011 275 A HN 0.563 nan 8.150 nan 0.000 0.494 276 I N 0.739 121.369 120.570 0.100 0.000 3.366 276 I HA 0.097 4.265 4.170 -0.003 0.000 0.267 276 I C 0.541 176.656 176.117 -0.003 0.000 1.149 276 I CA 0.205 61.527 61.300 0.035 0.000 1.436 276 I CB 0.138 38.072 38.000 -0.109 0.000 1.379 276 I HN 0.657 nan 8.210 nan 0.000 0.460 277 N N 1.492 120.196 118.700 0.007 0.000 2.479 277 N HA 0.243 4.981 4.740 -0.003 0.000 0.261 277 N C -2.176 173.315 175.510 -0.032 0.000 0.979 277 N CA -2.383 50.659 53.050 -0.013 0.000 0.930 277 N CB 1.788 40.287 38.487 0.020 0.000 1.172 277 N HN -0.189 nan 8.380 nan 0.000 0.499 278 P HA -0.161 nan 4.420 nan 0.000 0.221 278 P C 1.121 178.335 177.300 -0.143 0.000 1.145 278 P CA 0.990 64.047 63.100 -0.073 0.000 0.795 278 P CB 0.381 32.043 31.700 -0.064 0.000 0.775 279 Q N -1.178 118.473 119.800 -0.250 0.000 2.112 279 Q HA -0.207 4.132 4.340 -0.003 0.000 0.206 279 Q C 0.830 176.464 176.000 -0.611 0.000 0.987 279 Q CA 1.635 57.143 55.803 -0.492 0.000 0.858 279 Q CB -0.217 28.083 28.738 -0.730 0.000 0.905 279 Q HN 0.289 nan 8.270 nan 0.000 0.420 280 Y N -1.335 118.967 120.300 0.002 0.000 2.481 280 Y HA 0.319 4.868 4.550 -0.002 0.000 0.247 280 Y C 1.396 177.259 175.900 -0.061 0.000 1.151 280 Y CA -0.010 58.097 58.100 0.013 0.000 1.238 280 Y CB 0.124 38.658 38.460 0.124 0.000 1.179 280 Y HN 0.254 nan 8.280 nan 0.000 0.524 281 G N 1.443 110.259 108.800 0.027 0.000 2.672 281 G HA2 -0.426 3.533 3.960 -0.003 0.000 0.356 281 G HA3 -0.426 3.533 3.960 -0.003 0.000 0.356 281 G C 0.949 175.868 174.900 0.032 0.000 1.312 281 G CA 1.647 46.751 45.100 0.008 0.000 0.980 281 G HN 0.510 nan 8.290 nan 0.000 0.540 282 T N -2.926 111.628 114.554 -0.001 0.000 3.268 282 T HA 0.496 4.844 4.350 -0.003 0.000 0.258 282 T C 0.668 175.326 174.700 -0.069 0.000 0.966 282 T CA 0.770 62.880 62.100 0.017 0.000 0.952 282 T CB 0.742 69.642 68.868 0.054 0.000 1.132 282 T HN 0.281 nan 8.240 nan 0.000 0.536 283 D N 0.934 121.193 120.400 -0.235 0.000 2.312 283 D HA 0.084 4.723 4.640 -0.003 0.000 0.211 283 D C -0.272 175.670 176.300 -0.595 0.000 0.964 283 D CA 1.075 54.754 54.000 -0.535 0.000 0.877 283 D CB 0.060 40.300 40.800 -0.933 0.000 0.924 283 D HN 0.576 nan 8.370 nan 0.000 0.515 284 Y N -0.820 119.508 120.300 0.048 0.000 2.605 284 Y HA 0.551 5.099 4.550 -0.003 0.000 0.343 284 Y C 0.228 176.152 175.900 0.040 0.000 1.036 284 Y CA -1.434 56.682 58.100 0.028 0.000 1.065 284 Y CB 1.455 39.942 38.460 0.045 0.000 1.288 284 Y HN -0.280 nan 8.280 nan 0.000 0.481 285 M N -0.598 119.132 119.600 0.218 0.000 2.732 285 M HA 0.565 5.043 4.480 -0.003 0.000 0.272 285 M C -2.292 174.080 176.300 0.121 0.000 1.203 285 M CA -0.818 54.575 55.300 0.156 0.000 0.841 285 M CB 2.321 35.018 32.600 0.162 0.000 1.685 285 M HN 0.346 nan 8.290 nan 0.000 0.492 286 D N 2.247 122.705 120.400 0.097 0.000 2.343 286 D HA 0.558 5.196 4.640 -0.003 0.000 0.255 286 D C -0.672 175.691 176.300 0.104 0.000 1.187 286 D CA 0.505 54.536 54.000 0.050 0.000 0.875 286 D CB 1.556 42.310 40.800 -0.076 0.000 1.136 286 D HN 0.772 nan 8.370 nan 0.000 0.469 287 A N 4.455 127.302 122.820 0.044 0.000 3.082 287 A HA 0.387 4.705 4.320 -0.003 0.000 0.328 287 A C -2.588 174.912 177.584 -0.141 0.000 1.089 287 A CA -1.214 50.813 52.037 -0.015 0.000 0.802 287 A CB 0.759 19.779 19.000 0.033 0.000 1.138 287 A HN 0.227 nan 8.150 nan 0.000 0.474 288 P HA 0.228 nan 4.420 nan 0.000 0.271 288 P C -0.045 177.094 177.300 -0.269 0.000 1.216 288 P CA 0.530 63.457 63.100 -0.289 0.000 0.776 288 P CB 0.944 32.435 31.700 -0.348 0.000 0.881 289 T N 2.717 117.205 114.554 -0.109 0.000 2.837 289 T HA 0.310 4.658 4.350 -0.003 0.000 0.285 289 T C -0.336 174.298 174.700 -0.112 0.000 0.984 289 T CA -0.118 61.934 62.100 -0.080 0.000 1.049 289 T CB 0.430 69.276 68.868 -0.036 0.000 0.947 289 T HN 0.298 nan 8.240 nan 0.000 0.472 290 D N 0.982 121.202 120.400 -0.300 0.000 2.252 290 D HA 0.740 5.379 4.640 -0.003 0.000 0.245 290 D C 0.384 176.311 176.300 -0.621 0.000 1.009 290 D CA -0.139 53.609 54.000 -0.419 0.000 0.870 290 D CB 2.033 42.538 40.800 -0.491 0.000 1.251 290 D HN 0.708 nan 8.370 nan 0.000 0.460 291 G N -0.358 108.060 108.800 -0.636 0.000 2.753 291 G HA2 0.632 4.591 3.960 -0.003 0.000 0.303 291 G HA3 0.632 4.591 3.960 -0.003 0.000 0.303 291 G C -1.728 172.580 174.900 -0.987 0.000 1.242 291 G CA -0.611 44.044 45.100 -0.741 0.000 0.810 291 G HN 0.271 nan 8.290 nan 0.000 0.515 292 F N 0.128 120.137 119.950 0.098 0.000 2.588 292 F HA 0.703 5.228 4.527 -0.003 0.000 0.310 292 F C 0.324 176.211 175.800 0.146 0.000 1.082 292 F CA -0.928 57.165 58.000 0.155 0.000 0.929 292 F CB 2.126 41.285 39.000 0.265 0.000 1.254 292 F HN 0.580 nan 8.300 nan 0.000 0.455 293 I N 0.016 120.761 120.570 0.291 0.000 3.067 293 I HA 0.677 4.846 4.170 -0.003 0.000 0.312 293 I C -1.545 174.641 176.117 0.115 0.000 1.073 293 I CA -1.149 60.275 61.300 0.207 0.000 1.016 293 I CB 2.670 40.767 38.000 0.162 0.000 1.227 293 I HN 0.615 nan 8.210 nan 0.000 0.456 294 L N 3.706 124.991 121.223 0.104 0.000 2.408 294 L HA 0.555 4.893 4.340 -0.003 0.000 0.257 294 L C -2.512 174.375 176.870 0.028 0.000 1.053 294 L CA -1.750 53.114 54.840 0.040 0.000 0.922 294 L CB 1.167 43.259 42.059 0.055 0.000 1.261 294 L HN 0.408 nan 8.230 nan 0.000 0.458 295 P HA -0.009 nan 4.420 nan 0.000 0.265 295 P C 0.104 177.374 177.300 -0.048 0.000 1.193 295 P CA 0.069 63.141 63.100 -0.046 0.000 0.765 295 P CB 0.876 32.523 31.700 -0.087 0.000 0.823 296 K N 3.815 124.186 120.400 -0.047 0.000 2.097 296 K HA -0.150 4.169 4.320 -0.003 0.000 0.206 296 K C 1.057 177.624 176.600 -0.056 0.000 1.049 296 K CA 1.709 57.974 56.287 -0.036 0.000 0.933 296 K CB -0.095 32.384 32.500 -0.034 0.000 0.717 296 K HN 0.253 nan 8.250 nan 0.000 0.442 297 K N 0.266 120.614 120.400 -0.087 0.000 2.417 297 K HA 0.129 4.448 4.320 -0.003 0.000 0.196 297 K C 0.480 177.020 176.600 -0.101 0.000 1.023 297 K CA 0.113 56.344 56.287 -0.093 0.000 1.122 297 K CB 0.640 33.072 32.500 -0.113 0.000 0.850 297 K HN 0.233 nan 8.250 nan 0.000 0.521 298 G N 1.598 110.340 108.800 -0.098 0.000 2.594 298 G HA2 0.046 4.004 3.960 -0.003 0.000 0.243 298 G HA3 0.046 4.004 3.960 -0.003 0.000 0.243 298 G C -0.449 174.416 174.900 -0.058 0.000 1.229 298 G CA -0.406 44.643 45.100 -0.085 0.000 0.843 298 G HN 0.106 nan 8.290 nan 0.000 0.578 299 K N 0.017 120.388 120.400 -0.048 0.000 2.090 299 K HA 0.209 4.528 4.320 -0.003 0.000 0.249 299 K C 0.628 177.211 176.600 -0.028 0.000 0.995 299 K CA -0.589 55.678 56.287 -0.033 0.000 0.914 299 K CB 0.834 33.319 32.500 -0.026 0.000 1.057 299 K HN 0.766 nan 8.250 nan 0.000 0.462 300 N N 0.389 119.077 118.700 -0.021 0.000 2.667 300 N HA -0.285 4.453 4.740 -0.003 0.000 0.263 300 N C 0.450 175.948 175.510 -0.019 0.000 1.038 300 N CA 0.057 53.097 53.050 -0.017 0.000 0.749 300 N CB -0.246 38.233 38.487 -0.013 0.000 0.892 300 N HN 0.755 nan 8.380 nan 0.000 0.546 301 A N 1.074 123.883 122.820 -0.018 0.000 1.940 301 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 301 A C 2.372 179.951 177.584 -0.008 0.000 1.176 301 A CA 2.050 54.079 52.037 -0.015 0.000 0.631 301 A CB -0.714 18.281 19.000 -0.009 0.000 0.814 301 A HN 0.836 nan 8.150 nan 0.000 0.446 302 A N -0.099 122.718 122.820 -0.006 0.000 1.865 302 A HA 0.080 4.399 4.320 -0.003 0.000 0.217 302 A C 2.537 180.120 177.584 -0.002 0.000 1.191 302 A CA 2.449 54.486 52.037 -0.001 0.000 0.623 302 A CB -1.116 17.883 19.000 -0.002 0.000 0.826 302 A HN 1.137 nan 8.150 nan 0.000 0.444 303 A N -0.455 122.362 122.820 -0.005 0.000 1.930 303 A HA 0.235 4.553 4.320 -0.003 0.000 0.217 303 A C 2.494 180.075 177.584 -0.005 0.000 1.175 303 A CA 1.892 53.926 52.037 -0.005 0.000 0.627 303 A CB -1.000 17.996 19.000 -0.006 0.000 0.815 303 A HN 1.115 nan 8.150 nan 0.000 0.443 304 A N 0.075 122.886 122.820 -0.016 0.000 1.908 304 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 304 A C 2.109 179.686 177.584 -0.011 0.000 1.181 304 A CA 1.946 53.963 52.037 -0.033 0.000 0.627 304 A CB -0.428 18.537 19.000 -0.058 0.000 0.818 304 A HN 0.555 nan 8.150 nan 0.000 0.445 305 K N -0.828 119.573 120.400 0.002 0.000 2.155 305 K HA -0.109 4.209 4.320 -0.003 0.000 0.203 305 K C 2.121 178.733 176.600 0.020 0.000 1.052 305 K CA 1.281 57.576 56.287 0.015 0.000 0.948 305 K CB -0.078 32.433 32.500 0.018 0.000 0.728 305 K HN 0.297 nan 8.250 nan 0.000 0.448 306 K N 1.390 121.801 120.400 0.018 0.000 2.063 306 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 306 K C 1.763 178.394 176.600 0.051 0.000 1.048 306 K CA 1.271 57.573 56.287 0.026 0.000 0.928 306 K CB -0.400 32.107 32.500 0.011 0.000 0.713 306 K HN -0.100 nan 8.250 nan 0.000 0.442 307 V N 0.808 120.752 119.914 0.049 0.000 2.453 307 V HA -0.171 3.947 4.120 -0.003 0.000 0.247 307 V C 2.260 178.429 176.094 0.124 0.000 1.048 307 V CA 1.490 63.845 62.300 0.091 0.000 1.049 307 V CB -0.348 31.525 31.823 0.084 0.000 0.672 307 V HN 0.278 nan 8.190 nan 0.000 0.457 308 L N -0.619 120.648 121.223 0.073 0.000 2.042 308 L HA -0.276 4.063 4.340 -0.003 0.000 0.210 308 L C 2.648 179.533 176.870 0.025 0.000 1.076 308 L CA 1.750 56.627 54.840 0.061 0.000 0.749 308 L CB -0.567 41.520 42.059 0.046 0.000 0.893 308 L HN 0.379 nan 8.230 nan 0.000 0.432 309 Q N -1.256 118.558 119.800 0.023 0.000 2.084 309 Q HA -0.260 4.079 4.340 -0.003 0.000 0.202 309 Q C 2.072 178.084 176.000 0.021 0.000 0.978 309 Q CA 1.947 57.746 55.803 -0.007 0.000 0.844 309 Q CB -0.243 28.500 28.738 0.007 0.000 0.898 309 Q HN 0.468 nan 8.270 nan 0.000 0.426 310 Y N 0.937 121.221 120.300 -0.027 0.000 2.114 310 Y HA -0.249 4.299 4.550 -0.003 0.000 0.284 310 Y C 1.846 177.741 175.900 -0.008 0.000 1.143 310 Y CA 1.245 59.332 58.100 -0.022 0.000 1.135 310 Y CB -0.139 38.307 38.460 -0.023 0.000 0.980 310 Y HN 0.039 nan 8.280 nan 0.000 0.499 311 I N 0.636 121.175 120.570 -0.052 0.000 2.264 311 I HA -0.217 3.952 4.170 -0.003 0.000 0.248 311 I C 2.100 178.165 176.117 -0.085 0.000 1.111 311 I CA 1.670 62.911 61.300 -0.099 0.000 1.382 311 I CB -2.033 36.004 38.000 0.061 0.000 1.060 311 I HN 0.427 nan 8.210 nan 0.000 0.418 312 G N 1.720 110.490 108.800 -0.050 0.000 3.452 312 G HA2 0.173 4.132 3.960 -0.003 0.000 0.258 312 G HA3 0.173 4.132 3.960 -0.003 0.000 0.258 312 G C 0.484 175.359 174.900 -0.041 0.000 1.305 312 G CA 0.248 45.373 45.100 0.043 0.000 1.514 312 G HN 0.465 nan 8.290 nan 0.000 0.593 313 T N -4.459 110.002 114.554 -0.155 0.000 2.924 313 T HA 0.639 4.988 4.350 -0.003 0.000 0.291 313 T C 1.403 175.984 174.700 -0.199 0.000 1.045 313 T CA 0.094 62.066 62.100 -0.213 0.000 1.015 313 T CB 1.956 70.686 68.868 -0.231 0.000 1.103 313 T HN 0.142 nan 8.240 nan 0.000 0.496 314 A N 0.587 123.289 122.820 -0.198 0.000 1.940 314 A HA -0.113 4.206 4.320 -0.003 0.000 0.219 314 A C 2.170 179.684 177.584 -0.116 0.000 1.176 314 A CA 1.898 53.848 52.037 -0.146 0.000 0.631 314 A CB -1.033 17.885 19.000 -0.137 0.000 0.814 314 A HN 0.997 nan 8.150 nan 0.000 0.446 315 E N -0.008 120.115 120.200 -0.127 0.000 2.085 315 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 315 E C 2.172 178.705 176.600 -0.111 0.000 0.994 315 E CA 1.243 57.587 56.400 -0.095 0.000 0.801 315 E CB -0.230 29.434 29.700 -0.060 0.000 0.743 315 E HN 0.532 nan 8.360 nan 0.000 0.453 316 A N 1.178 123.837 122.820 -0.268 0.000 1.929 316 A HA -0.162 4.157 4.320 -0.003 0.000 0.216 316 A C 1.935 179.491 177.584 -0.048 0.000 1.176 316 A CA 1.291 53.138 52.037 -0.316 0.000 0.628 316 A CB -0.376 18.128 19.000 -0.826 0.000 0.816 316 A HN 0.289 nan 8.150 nan 0.000 0.444 317 E N -0.024 120.163 120.200 -0.021 0.000 2.058 317 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 317 E C 2.341 179.011 176.600 0.118 0.000 0.997 317 E CA 1.083 57.550 56.400 0.112 0.000 0.801 317 E CB -0.316 29.441 29.700 0.095 0.000 0.746 317 E HN 0.607 nan 8.360 nan 0.000 0.450 318 A N 1.605 124.432 122.820 0.011 0.000 1.902 318 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 318 A C 2.414 179.986 177.584 -0.020 0.000 1.181 318 A CA 1.716 53.728 52.037 -0.041 0.000 0.623 318 A CB -0.604 18.351 19.000 -0.075 0.000 0.818 318 A HN 0.290 nan 8.150 nan 0.000 0.443 319 A N -1.038 121.796 122.820 0.022 0.000 1.877 319 A HA -0.059 4.260 4.320 -0.003 0.000 0.216 319 A C 2.056 179.668 177.584 0.048 0.000 1.186 319 A CA 1.638 53.697 52.037 0.037 0.000 0.620 319 A CB -0.786 18.266 19.000 0.087 0.000 0.822 319 A HN 0.740 nan 8.150 nan 0.000 0.443 320 F N 0.610 120.528 119.950 -0.053 0.000 2.126 320 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 320 F C 1.622 177.319 175.800 -0.172 0.000 1.096 320 F CA 1.658 59.613 58.000 -0.074 0.000 1.255 320 F CB -0.258 38.743 39.000 0.002 0.000 0.997 320 F HN 0.119 nan 8.300 nan 0.000 0.479 321 L N 0.041 121.146 121.223 -0.196 0.000 2.622 321 L HA -0.082 4.256 4.340 -0.003 0.000 0.233 321 L C 1.937 178.568 176.870 -0.398 0.000 1.156 321 L CA 0.635 55.259 54.840 -0.361 0.000 0.866 321 L CB -0.545 41.456 42.059 -0.096 0.000 0.980 321 L HN 0.071 nan 8.230 nan 0.000 0.448 322 K N -0.876 119.338 120.400 -0.309 0.000 2.366 322 K HA -0.020 4.299 4.320 -0.003 0.000 0.198 322 K C 1.578 177.949 176.600 -0.382 0.000 1.044 322 K CA 1.120 57.275 56.287 -0.221 0.000 0.973 322 K CB 0.181 32.615 32.500 -0.109 0.000 0.767 322 K HN 0.233 nan 8.250 nan 0.000 0.475 323 T N -0.573 113.607 114.554 -0.624 0.000 3.019 323 T HA -0.020 4.329 4.350 -0.003 0.000 0.247 323 T C 0.046 174.054 174.700 -1.153 0.000 0.992 323 T CA -0.160 61.538 62.100 -0.670 0.000 1.036 323 T CB 0.228 68.876 68.868 -0.367 0.000 1.063 323 T HN 0.059 nan 8.240 nan 0.000 0.476 324 D N 1.594 121.129 120.400 -1.441 0.000 2.336 324 D HA 0.080 4.719 4.640 -0.003 0.000 0.249 324 D C -0.296 175.010 176.300 -1.656 0.000 1.213 324 D CA 0.050 52.835 54.000 -2.025 0.000 0.870 324 D CB 0.439 40.059 40.800 -1.968 0.000 1.076 324 D HN 0.428 nan 8.370 nan 0.000 0.483 325 H N 2.539 120.775 119.070 -1.390 0.000 2.528 325 H HA 0.201 4.755 4.556 -0.003 0.000 0.282 325 H C 0.224 175.440 175.328 -0.186 0.000 1.097 325 H CA -0.302 55.475 56.048 -0.452 0.000 1.121 325 H CB 0.292 30.003 29.762 -0.086 0.000 1.590 325 H HN 0.552 nan 8.280 nan 0.000 0.553 326 W N -1.355 119.889 121.300 -0.093 0.000 2.835 326 W HA 0.359 5.018 4.660 -0.002 0.000 0.278 326 W C -0.462 175.973 176.519 -0.139 0.000 1.075 326 W CA -0.308 56.957 57.345 -0.134 0.000 1.439 326 W CB 0.413 29.748 29.460 -0.209 0.000 0.927 326 W HN -0.219 nan 8.180 nan 0.000 0.604 327 D N 0.929 121.143 120.400 -0.310 0.000 2.440 327 D HA 0.455 5.093 4.640 -0.003 0.000 0.258 327 D C -0.652 175.633 176.300 -0.024 0.000 1.092 327 D CA -0.543 53.379 54.000 -0.131 0.000 1.016 327 D CB 2.984 43.524 40.800 -0.432 0.000 1.141 327 D HN -0.281 nan 8.370 nan 0.000 0.552 328 V N 0.404 120.412 119.914 0.157 0.000 2.531 328 V HA 0.460 4.578 4.120 -0.003 0.000 0.301 328 V C 0.535 176.835 176.094 0.344 0.000 1.034 328 V CA -0.709 61.707 62.300 0.194 0.000 0.865 328 V CB 1.733 33.610 31.823 0.090 0.000 0.995 328 V HN 0.628 nan 8.190 nan 0.000 0.424 329 G N 3.558 112.598 108.800 0.400 0.000 2.544 329 G HA2 0.388 4.346 3.960 -0.003 0.000 0.242 329 G HA3 0.388 4.346 3.960 -0.003 0.000 0.242 329 G C 0.483 175.561 174.900 0.297 0.000 1.247 329 G CA -0.271 45.040 45.100 0.351 0.000 0.840 329 G HN 0.737 nan 8.290 nan 0.000 0.578 330 L N 0.946 122.352 121.223 0.305 0.000 2.616 330 L HA 0.268 4.607 4.340 -0.003 0.000 0.229 330 L C 1.800 178.829 176.870 0.265 0.000 1.110 330 L CA -0.079 54.954 54.840 0.322 0.000 0.884 330 L CB 0.071 42.361 42.059 0.386 0.000 1.115 330 L HN 0.563 nan 8.230 nan 0.000 0.481 331 A N -0.072 122.808 122.820 0.100 0.000 2.401 331 A HA 0.142 4.460 4.320 -0.003 0.000 0.259 331 A C 0.839 178.339 177.584 -0.140 0.000 1.103 331 A CA -0.208 51.690 52.037 -0.233 0.000 0.789 331 A CB 0.079 18.893 19.000 -0.310 0.000 1.035 331 A HN 0.356 nan 8.150 nan 0.000 0.491 332 N N 1.831 120.410 118.700 -0.202 0.000 2.132 332 N HA -0.194 4.544 4.740 -0.003 0.000 0.191 332 N C 1.362 176.832 175.510 -0.067 0.000 1.015 332 N CA 1.513 54.509 53.050 -0.090 0.000 0.864 332 N CB -0.008 38.421 38.487 -0.095 0.000 1.006 332 N HN 0.759 nan 8.380 nan 0.000 0.430 333 G N -0.255 108.483 108.800 -0.103 0.000 3.393 333 G HA2 0.149 4.108 3.960 -0.003 0.000 0.255 333 G HA3 0.149 4.108 3.960 -0.003 0.000 0.255 333 G C -0.089 174.770 174.900 -0.068 0.000 1.097 333 G CA -0.404 44.651 45.100 -0.074 0.000 0.780 333 G HN 0.058 nan 8.290 nan 0.000 0.540 334 L N 1.722 122.907 121.223 -0.063 0.000 2.500 334 L HA 0.447 4.786 4.340 -0.003 0.000 0.272 334 L C -0.471 176.358 176.870 -0.068 0.000 1.149 334 L CA -0.308 54.493 54.840 -0.065 0.000 0.897 334 L CB 0.133 42.175 42.059 -0.028 0.000 1.178 334 L HN 0.033 nan 8.230 nan 0.000 0.473 335 I N 5.882 126.391 120.570 -0.102 0.000 2.410 335 I HA 0.486 4.654 4.170 -0.003 0.000 0.286 335 I C -0.041 175.942 176.117 -0.223 0.000 1.009 335 I CA -0.496 60.728 61.300 -0.126 0.000 1.111 335 I CB 1.593 39.549 38.000 -0.073 0.000 1.262 335 I HN 0.746 nan 8.210 nan 0.000 0.443 336 A N 8.802 131.364 122.820 -0.429 0.000 2.322 336 A HA 0.561 4.879 4.320 -0.003 0.000 0.327 336 A C -1.522 175.834 177.584 -0.380 0.000 1.394 336 A CA -1.371 50.312 52.037 -0.590 0.000 0.921 336 A CB 0.023 18.213 19.000 -1.350 0.000 1.153 336 A HN 0.555 nan 8.150 nan 0.000 0.523 337 P HA -0.146 nan 4.420 nan 0.000 0.219 337 P C 1.214 178.495 177.300 -0.033 0.000 1.146 337 P CA 1.597 64.650 63.100 -0.080 0.000 0.808 337 P CB -0.094 31.572 31.700 -0.058 0.000 0.779 338 T N -2.181 112.345 114.554 -0.046 0.000 2.915 338 T HA -0.116 4.233 4.350 -0.003 0.000 0.269 338 T C 0.731 175.523 174.700 0.154 0.000 1.071 338 T CA 0.412 62.541 62.100 0.047 0.000 1.132 338 T CB -0.830 68.070 68.868 0.052 0.000 0.878 338 T HN -0.036 nan 8.240 nan 0.000 0.479 339 Y N 4.365 124.677 120.300 0.020 0.000 2.881 339 Y HA 0.088 4.636 4.550 -0.003 0.000 0.335 339 Y C 1.029 176.944 175.900 0.024 0.000 1.263 339 Y CA -1.244 56.871 58.100 0.025 0.000 1.572 339 Y CB -0.483 37.992 38.460 0.025 0.000 1.237 339 Y HN 0.364 nan 8.280 nan 0.000 0.568 340 N N 0.987 119.782 118.700 0.158 0.000 2.405 340 N HA 0.087 4.826 4.740 -0.003 0.000 0.269 340 N C 0.376 175.901 175.510 0.025 0.000 1.249 340 N CA -0.379 52.709 53.050 0.063 0.000 0.974 340 N CB 0.427 38.931 38.487 0.029 0.000 1.204 340 N HN 0.318 nan 8.380 nan 0.000 0.565 341 D N -0.484 119.920 120.400 0.005 0.000 2.144 341 D HA -0.072 4.566 4.640 -0.003 0.000 0.199 341 D C 1.696 177.981 176.300 -0.026 0.000 0.984 341 D CA 0.740 54.730 54.000 -0.017 0.000 0.834 341 D CB -0.075 40.705 40.800 -0.034 0.000 0.955 341 D HN 0.406 nan 8.370 nan 0.000 0.465 342 I N 0.966 121.538 120.570 0.004 0.000 2.226 342 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 342 I C 2.227 178.395 176.117 0.085 0.000 1.100 342 I CA 1.317 62.669 61.300 0.086 0.000 1.374 342 I CB -0.669 37.403 38.000 0.120 0.000 1.057 342 I HN 0.115 nan 8.210 nan 0.000 0.413 343 Q N 0.186 119.948 119.800 -0.063 0.000 2.079 343 Q HA -0.187 4.152 4.340 -0.003 0.000 0.200 343 Q C 2.219 178.019 176.000 -0.334 0.000 0.974 343 Q CA 1.328 56.957 55.803 -0.290 0.000 0.840 343 Q CB -0.034 28.342 28.738 -0.603 0.000 0.898 343 Q HN 0.442 nan 8.270 nan 0.000 0.430 344 K N 0.854 121.124 120.400 -0.216 0.000 2.063 344 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 344 K C 2.062 178.655 176.600 -0.011 0.000 1.048 344 K CA 1.146 57.386 56.287 -0.079 0.000 0.928 344 K CB -0.095 32.410 32.500 0.008 0.000 0.713 344 K HN 0.023 nan 8.250 nan 0.000 0.442 345 K N 0.673 121.076 120.400 0.005 0.000 2.148 345 K HA -0.084 4.234 4.320 -0.003 0.000 0.204 345 K C 2.106 178.842 176.600 0.228 0.000 1.050 345 K CA 1.275 57.583 56.287 0.035 0.000 0.942 345 K CB 0.107 32.508 32.500 -0.166 0.000 0.724 345 K HN -0.023 nan 8.250 nan 0.000 0.446 346 S N 0.294 116.151 115.700 0.262 0.000 2.356 346 S HA -0.122 4.347 4.470 -0.003 0.000 0.223 346 S C 1.916 176.592 174.600 0.126 0.000 1.032 346 S CA 1.319 59.655 58.200 0.227 0.000 1.005 346 S CB -0.172 63.095 63.200 0.111 0.000 0.867 346 S HN 0.109 nan 8.310 nan 0.000 0.449 347 V N 2.111 122.061 119.914 0.059 0.000 2.255 347 V HA -0.249 3.870 4.120 -0.003 0.000 0.247 347 V C 2.663 178.811 176.094 0.090 0.000 1.051 347 V CA 1.879 64.223 62.300 0.074 0.000 1.018 347 V CB -1.256 30.609 31.823 0.070 0.000 0.641 347 V HN 0.550 nan 8.190 nan 0.000 0.445 348 A N -0.658 122.213 122.820 0.085 0.000 1.902 348 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 348 A C 2.206 179.846 177.584 0.093 0.000 1.181 348 A CA 1.715 53.799 52.037 0.078 0.000 0.623 348 A CB -0.420 18.615 19.000 0.058 0.000 0.818 348 A HN 0.523 nan 8.150 nan 0.000 0.443 349 E N -0.114 120.169 120.200 0.137 0.000 2.072 349 E HA -0.075 4.273 4.350 -0.003 0.000 0.190 349 E C 1.984 178.655 176.600 0.118 0.000 0.982 349 E CA 0.856 57.349 56.400 0.156 0.000 0.803 349 E CB -0.381 29.489 29.700 0.283 0.000 0.755 349 E HN 0.724 nan 8.360 nan 0.000 0.453 350 I N 0.588 121.224 120.570 0.111 0.000 2.252 350 I HA -0.157 4.011 4.170 -0.003 0.000 0.245 350 I C 2.361 178.522 176.117 0.074 0.000 1.102 350 I CA 1.262 62.616 61.300 0.089 0.000 1.385 350 I CB -0.419 37.635 38.000 0.089 0.000 1.064 350 I HN 0.102 nan 8.210 nan 0.000 0.414 351 G N 0.438 109.283 108.800 0.075 0.000 2.470 351 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.220 351 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.220 351 G C 1.733 176.661 174.900 0.046 0.000 1.121 351 G CA 0.352 45.490 45.100 0.063 0.000 0.766 351 G HN 0.282 nan 8.290 nan 0.000 0.553 352 K N -0.514 119.914 120.400 0.046 0.000 2.167 352 K HA 0.032 4.350 4.320 -0.003 0.000 0.203 352 K C 0.844 177.447 176.600 0.004 0.000 1.052 352 K CA -0.047 56.256 56.287 0.027 0.000 0.956 352 K CB -0.158 32.362 32.500 0.034 0.000 0.735 352 K HN 0.245 nan 8.250 nan 0.000 0.451 353 C N 2.172 121.479 119.300 0.011 0.000 2.634 353 C HA 0.031 4.489 4.460 -0.003 0.000 0.417 353 C C 1.898 176.869 174.990 -0.032 0.000 1.334 353 C CA -0.181 58.824 59.018 -0.021 0.000 1.829 353 C CB 0.255 28.011 27.740 0.027 0.000 2.665 353 C HN 0.435 nan 8.230 nan 0.000 0.614 354 K N 0.911 121.258 120.400 -0.088 0.000 2.026 354 K HA -0.046 4.272 4.320 -0.003 0.000 0.208 354 K C 0.601 177.199 176.600 -0.004 0.000 1.048 354 K CA 1.194 57.460 56.287 -0.035 0.000 0.929 354 K CB 0.003 32.481 32.500 -0.035 0.000 0.713 354 K HN 0.696 nan 8.250 nan 0.000 0.439 355 S N -0.682 115.037 115.700 0.032 0.000 2.618 355 S HA 0.446 4.915 4.470 -0.003 0.000 0.277 355 S C -1.277 173.282 174.600 -0.069 0.000 1.138 355 S CA -0.891 57.202 58.200 -0.180 0.000 0.844 355 S CB 2.789 65.512 63.200 -0.795 0.000 1.127 355 S HN -0.129 nan 8.310 nan 0.000 0.474 356 V N 2.403 122.266 119.914 -0.084 0.000 2.588 356 V HA 0.605 4.723 4.120 -0.003 0.000 0.304 356 V C 0.218 176.402 176.094 0.150 0.000 1.042 356 V CA -0.453 61.882 62.300 0.059 0.000 0.877 356 V CB 1.964 33.824 31.823 0.062 0.000 0.996 356 V HN 1.080 nan 8.190 nan 0.000 0.425 357 S N 4.857 120.710 115.700 0.254 0.000 2.666 357 S HA 0.464 4.933 4.470 -0.003 0.000 0.279 357 S C 0.314 174.985 174.600 0.118 0.000 1.149 357 S CA -0.565 57.789 58.200 0.258 0.000 1.020 357 S CB 1.370 64.723 63.200 0.255 0.000 1.127 357 S HN 0.610 nan 8.310 nan 0.000 0.537 358 Q N -0.588 119.265 119.800 0.089 0.000 2.377 358 Q HA 0.498 4.836 4.340 -0.003 0.000 0.193 358 Q C -0.651 175.390 176.000 0.068 0.000 0.986 358 Q CA 0.667 56.493 55.803 0.038 0.000 0.851 358 Q CB 0.045 28.800 28.738 0.029 0.000 0.986 358 Q HN 0.693 nan 8.270 nan 0.000 0.559 359 F N -1.225 118.635 119.950 -0.151 0.000 2.767 359 F HA 0.101 4.627 4.527 -0.002 0.000 0.317 359 F C 0.625 176.365 175.800 -0.100 0.000 1.119 359 F CA -0.571 57.293 58.000 -0.227 0.000 0.971 359 F CB 0.545 39.331 39.000 -0.358 0.000 1.251 359 F HN 0.007 nan 8.300 nan 0.000 0.450 360 M N 1.800 121.128 119.600 -0.454 0.000 2.088 360 M HA -0.220 4.259 4.480 -0.003 0.000 0.256 360 M C 1.358 177.627 176.300 -0.052 0.000 1.071 360 M CA 2.940 58.128 55.300 -0.187 0.000 1.097 360 M CB -0.249 32.224 32.600 -0.212 0.000 1.315 360 M HN 0.706 nan 8.290 nan 0.000 0.406 361 D N -1.016 119.402 120.400 0.029 0.000 2.363 361 D HA -0.111 4.527 4.640 -0.003 0.000 0.226 361 D C 1.302 177.595 176.300 -0.011 0.000 1.020 361 D CA 0.741 54.766 54.000 0.042 0.000 0.892 361 D CB -0.448 40.404 40.800 0.086 0.000 0.900 361 D HN 0.493 nan 8.370 nan 0.000 0.531 362 R N -0.340 120.158 120.500 -0.003 0.000 2.308 362 R HA 0.180 4.518 4.340 -0.003 0.000 0.202 362 R C 0.577 176.925 176.300 0.080 0.000 0.898 362 R CA 0.238 56.328 56.100 -0.016 0.000 1.046 362 R CB 0.510 30.755 30.300 -0.092 0.000 1.026 362 R HN 0.062 nan 8.270 nan 0.000 0.512 363 D N -0.401 120.030 120.400 0.052 0.000 2.449 363 D HA 0.054 4.693 4.640 -0.003 0.000 0.210 363 D C 0.323 176.595 176.300 -0.047 0.000 1.094 363 D CA 0.665 54.680 54.000 0.026 0.000 0.846 363 D CB 1.002 41.777 40.800 -0.042 0.000 1.003 363 D HN -0.035 nan 8.370 nan 0.000 0.504 364 T N -0.591 113.954 114.554 -0.016 0.000 2.773 364 T HA 0.377 4.726 4.350 -0.003 0.000 0.278 364 T C -0.506 174.179 174.700 -0.025 0.000 1.011 364 T CA -0.549 61.510 62.100 -0.068 0.000 1.014 364 T CB 1.534 70.424 68.868 0.036 0.000 1.293 364 T HN -0.351 nan 8.240 nan 0.000 0.554 365 V N 4.011 123.849 119.914 -0.127 0.000 2.599 365 V HA 0.128 4.247 4.120 -0.003 0.000 0.300 365 V C -1.369 174.549 176.094 -0.293 0.000 1.034 365 V CA -0.761 61.391 62.300 -0.247 0.000 1.115 365 V CB 0.900 32.433 31.823 -0.483 0.000 0.934 365 V HN 0.792 nan 8.190 nan 0.000 0.485 366 P HA -0.124 nan 4.420 nan 0.000 0.216 366 P C 1.097 178.277 177.300 -0.200 0.000 1.153 366 P CA 1.117 64.047 63.100 -0.284 0.000 0.858 366 P CB 0.207 31.696 31.700 -0.351 0.000 0.789 367 D N -1.623 118.624 120.400 -0.255 0.000 2.149 367 D HA -0.163 4.475 4.640 -0.003 0.000 0.198 367 D C 1.774 177.979 176.300 -0.159 0.000 0.990 367 D CA 1.138 55.038 54.000 -0.167 0.000 0.839 367 D CB -0.593 40.109 40.800 -0.164 0.000 0.948 367 D HN 0.072 nan 8.370 nan 0.000 0.460 368 M N 0.588 120.077 119.600 -0.185 0.000 2.099 368 M HA 0.021 4.500 4.480 -0.003 0.000 0.262 368 M C 1.895 178.113 176.300 -0.138 0.000 1.067 368 M CA 1.362 56.579 55.300 -0.139 0.000 1.124 368 M CB -0.441 32.151 32.600 -0.013 0.000 1.353 368 M HN -0.032 nan 8.290 nan 0.000 0.410 369 A N 0.312 123.077 122.820 -0.092 0.000 1.908 369 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 369 A C 1.939 179.496 177.584 -0.046 0.000 1.181 369 A CA 2.092 54.094 52.037 -0.060 0.000 0.627 369 A CB -1.074 17.917 19.000 -0.015 0.000 0.818 369 A HN 0.641 nan 8.150 nan 0.000 0.445 370 N N 0.598 119.273 118.700 -0.042 0.000 2.120 370 N HA -0.115 4.623 4.740 -0.003 0.000 0.188 370 N C 1.874 177.353 175.510 -0.052 0.000 1.024 370 N CA 1.626 54.666 53.050 -0.017 0.000 0.852 370 N CB -0.675 37.804 38.487 -0.013 0.000 1.003 370 N HN 0.476 nan 8.380 nan 0.000 0.424 371 A N 1.124 123.880 122.820 -0.107 0.000 1.908 371 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 371 A C 2.154 179.630 177.584 -0.180 0.000 1.181 371 A CA 1.392 53.340 52.037 -0.148 0.000 0.627 371 A CB -0.323 18.555 19.000 -0.204 0.000 0.818 371 A HN 0.106 nan 8.150 nan 0.000 0.445 372 M N -0.735 118.730 119.600 -0.224 0.000 2.254 372 M HA 0.069 4.547 4.480 -0.003 0.000 0.265 372 M C 2.107 178.361 176.300 -0.077 0.000 1.066 372 M CA 0.839 55.991 55.300 -0.247 0.000 1.123 372 M CB -1.158 31.233 32.600 -0.348 0.000 1.388 372 M HN 0.415 nan 8.290 nan 0.000 0.425 373 I N 0.052 120.612 120.570 -0.017 0.000 2.151 373 I HA -0.341 3.828 4.170 -0.003 0.000 0.243 373 I C 2.458 178.608 176.117 0.055 0.000 1.080 373 I CA 1.222 62.562 61.300 0.067 0.000 1.339 373 I CB -0.312 37.747 38.000 0.098 0.000 1.039 373 I HN 0.200 nan 8.210 nan 0.000 0.409 374 K N 0.546 120.952 120.400 0.010 0.000 2.031 374 K HA -0.024 4.294 4.320 -0.003 0.000 0.205 374 K C 2.064 178.662 176.600 -0.003 0.000 1.049 374 K CA 1.322 57.612 56.287 0.004 0.000 0.939 374 K CB -0.586 31.903 32.500 -0.018 0.000 0.717 374 K HN 0.299 nan 8.250 nan 0.000 0.438 375 L N 0.441 121.640 121.223 -0.041 0.000 2.141 375 L HA -0.071 4.268 4.340 -0.003 0.000 0.209 375 L C 2.292 179.161 176.870 -0.003 0.000 1.094 375 L CA 0.734 55.538 54.840 -0.060 0.000 0.763 375 L CB -0.268 41.707 42.059 -0.139 0.000 0.908 375 L HN 0.079 nan 8.230 nan 0.000 0.437 376 I N -0.741 119.871 120.570 0.069 0.000 2.315 376 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 376 I C 2.495 178.727 176.117 0.192 0.000 1.117 376 I CA 1.108 62.526 61.300 0.197 0.000 1.404 376 I CB -0.163 38.037 38.000 0.333 0.000 1.071 376 I HN 0.346 nan 8.210 nan 0.000 0.419 377 Q N 0.176 120.055 119.800 0.132 0.000 2.124 377 Q HA -0.267 4.072 4.340 -0.003 0.000 0.202 377 Q C 2.207 178.238 176.000 0.052 0.000 0.977 377 Q CA 1.417 57.279 55.803 0.098 0.000 0.850 377 Q CB -0.052 28.725 28.738 0.066 0.000 0.901 377 Q HN 0.498 nan 8.270 nan 0.000 0.429 378 Q N -0.326 119.492 119.800 0.031 0.000 2.119 378 Q HA -0.157 4.181 4.340 -0.003 0.000 0.201 378 Q C 1.621 177.610 176.000 -0.017 0.000 0.972 378 Q CA 1.334 57.135 55.803 -0.004 0.000 0.847 378 Q CB -0.163 28.563 28.738 -0.020 0.000 0.903 378 Q HN 0.354 nan 8.270 nan 0.000 0.433 379 F N 0.357 120.218 119.950 -0.148 0.000 2.102 379 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 379 F C 1.561 177.251 175.800 -0.183 0.000 1.105 379 F CA 0.960 58.830 58.000 -0.217 0.000 1.239 379 F CB -0.094 38.706 39.000 -0.334 0.000 0.991 379 F HN 0.020 nan 8.300 nan 0.000 0.474 380 I N 0.982 121.452 120.570 -0.167 0.000 2.208 380 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 380 I C 2.178 178.200 176.117 -0.159 0.000 1.097 380 I CA 1.851 63.062 61.300 -0.148 0.000 1.363 380 I CB -1.630 36.474 38.000 0.174 0.000 1.051 380 I HN 0.262 nan 8.210 nan 0.000 0.413 381 D N -0.014 120.323 120.400 -0.104 0.000 2.144 381 D HA -0.157 4.482 4.640 -0.003 0.000 0.200 381 D C 1.023 177.242 176.300 -0.136 0.000 0.978 381 D CA 1.120 55.070 54.000 -0.083 0.000 0.833 381 D CB 0.284 41.056 40.800 -0.047 0.000 0.961 381 D HN 0.229 nan 8.370 nan 0.000 0.470 382 Q N -0.306 119.367 119.800 -0.212 0.000 3.412 382 Q HA 0.187 4.525 4.340 -0.003 0.000 0.219 382 Q C -2.526 173.268 176.000 -0.344 0.000 0.913 382 Q CA -1.336 54.340 55.803 -0.211 0.000 0.722 382 Q CB 2.240 30.905 28.738 -0.122 0.000 1.385 382 Q HN 0.257 nan 8.270 nan 0.000 0.461 383 P HA 0.048 nan 4.420 nan 0.000 0.225 383 P C -0.292 176.861 177.300 -0.246 0.000 1.813 383 P CA 0.174 62.782 63.100 -0.821 0.000 1.013 383 P CB -0.152 30.979 31.700 -0.948 0.000 1.961 384 T N -1.575 112.922 114.554 -0.094 0.000 2.942 384 T HA 0.484 4.833 4.350 -0.003 0.000 0.289 384 T C -2.144 172.600 174.700 0.074 0.000 1.044 384 T CA -2.506 59.596 62.100 0.002 0.000 1.023 384 T CB 1.564 70.418 68.868 -0.022 0.000 1.123 384 T HN -0.253 nan 8.240 nan 0.000 0.512 385 P HA -0.062 nan 4.420 nan 0.000 0.216 385 P C 1.112 178.439 177.300 0.046 0.000 1.150 385 P CA 1.018 64.164 63.100 0.076 0.000 0.837 385 P CB 0.092 31.830 31.700 0.063 0.000 0.786 386 E N -1.223 118.992 120.200 0.025 0.000 2.077 386 E HA -0.120 4.229 4.350 -0.003 0.000 0.193 386 E C 2.014 178.613 176.600 -0.002 0.000 0.989 386 E CA 1.532 57.937 56.400 0.009 0.000 0.800 386 E CB -1.553 28.147 29.700 0.000 0.000 0.746 386 E HN 0.201 nan 8.360 nan 0.000 0.452 387 T N 0.734 115.286 114.554 -0.003 0.000 2.746 387 T HA -0.085 4.264 4.350 -0.003 0.000 0.267 387 T C 1.921 176.598 174.700 -0.037 0.000 1.039 387 T CA 0.997 63.087 62.100 -0.016 0.000 1.142 387 T CB -0.269 68.589 68.868 -0.016 0.000 0.866 387 T HN 0.085 nan 8.240 nan 0.000 0.444 388 I N 1.316 121.880 120.570 -0.011 0.000 2.226 388 I HA -0.179 3.989 4.170 -0.003 0.000 0.245 388 I C 2.849 178.914 176.117 -0.085 0.000 1.100 388 I CA 1.105 62.333 61.300 -0.120 0.000 1.374 388 I CB -0.404 37.590 38.000 -0.010 0.000 1.057 388 I HN 0.189 nan 8.210 nan 0.000 0.413 389 A N 0.148 122.957 122.820 -0.019 0.000 1.930 389 A HA -0.171 4.148 4.320 -0.003 0.000 0.217 389 A C 2.375 179.950 177.584 -0.016 0.000 1.175 389 A CA 2.211 54.249 52.037 0.001 0.000 0.627 389 A CB -0.988 18.021 19.000 0.015 0.000 0.815 389 A HN 0.368 nan 8.150 nan 0.000 0.443 390 T N -0.232 114.302 114.554 -0.034 0.000 2.708 390 T HA -0.136 4.213 4.350 -0.003 0.000 0.266 390 T C 1.901 176.561 174.700 -0.066 0.000 1.037 390 T CA 1.654 63.728 62.100 -0.042 0.000 1.146 390 T CB -0.491 68.351 68.868 -0.044 0.000 0.865 390 T HN 0.147 nan 8.240 nan 0.000 0.435 391 V N 1.711 121.557 119.914 -0.113 0.000 2.255 391 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 391 V C 2.711 178.745 176.094 -0.101 0.000 1.051 391 V CA 1.769 63.971 62.300 -0.163 0.000 1.018 391 V CB -0.724 30.898 31.823 -0.335 0.000 0.641 391 V HN 0.537 nan 8.190 nan 0.000 0.445 392 Q N -0.369 119.410 119.800 -0.035 0.000 2.096 392 Q HA -0.289 4.049 4.340 -0.003 0.000 0.204 392 Q C 2.354 178.400 176.000 0.077 0.000 0.982 392 Q CA 1.851 57.711 55.803 0.095 0.000 0.850 392 Q CB -0.248 28.571 28.738 0.136 0.000 0.901 392 Q HN 0.604 nan 8.270 nan 0.000 0.422 393 K N 0.079 120.496 120.400 0.029 0.000 2.025 393 K HA -0.090 4.229 4.320 -0.003 0.000 0.207 393 K C 2.363 178.960 176.600 -0.005 0.000 1.049 393 K CA 1.282 57.583 56.287 0.024 0.000 0.933 393 K CB -0.216 32.291 32.500 0.012 0.000 0.714 393 K HN -0.008 nan 8.250 nan 0.000 0.438 394 S N 0.459 116.134 115.700 -0.042 0.000 2.368 394 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 394 S C 2.045 176.573 174.600 -0.121 0.000 1.030 394 S CA 1.214 59.371 58.200 -0.071 0.000 0.999 394 S CB -0.257 62.893 63.200 -0.084 0.000 0.844 394 S HN 0.355 nan 8.310 nan 0.000 0.459 395 A N 1.269 123.984 122.820 -0.175 0.000 1.865 395 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 395 A C 2.054 179.490 177.584 -0.245 0.000 1.191 395 A CA 2.204 54.020 52.037 -0.367 0.000 0.623 395 A CB -1.147 17.521 19.000 -0.552 0.000 0.826 395 A HN 0.633 nan 8.150 nan 0.000 0.444 396 E N 0.457 120.669 120.200 0.019 0.000 2.110 396 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 396 E C 1.375 178.015 176.600 0.066 0.000 0.988 396 E CA 1.758 58.258 56.400 0.166 0.000 0.804 396 E CB -0.359 29.475 29.700 0.222 0.000 0.745 396 E HN 0.550 nan 8.360 nan 0.000 0.458 397 D N 0.213 120.623 120.400 0.016 0.000 2.097 397 D HA -0.161 4.477 4.640 -0.003 0.000 0.195 397 D C 1.970 178.256 176.300 -0.023 0.000 0.989 397 D CA 1.312 55.314 54.000 0.003 0.000 0.827 397 D CB -0.310 40.485 40.800 -0.008 0.000 0.966 397 D HN 0.392 nan 8.370 nan 0.000 0.456 398 Q N 0.155 119.915 119.800 -0.068 0.000 2.167 398 Q HA -0.011 4.327 4.340 -0.003 0.000 0.202 398 Q C 2.178 178.136 176.000 -0.070 0.000 0.970 398 Q CA 1.193 56.947 55.803 -0.082 0.000 0.855 398 Q CB -0.096 28.567 28.738 -0.125 0.000 0.911 398 Q HN 0.223 nan 8.270 nan 0.000 0.438 399 A N 1.728 124.494 122.820 -0.089 0.000 1.933 399 A HA -0.193 4.126 4.320 -0.003 0.000 0.218 399 A C 1.942 179.488 177.584 -0.064 0.000 1.175 399 A CA 1.282 53.270 52.037 -0.083 0.000 0.628 399 A CB -0.253 18.577 19.000 -0.283 0.000 0.814 399 A HN 0.146 nan 8.150 nan 0.000 0.444 400 K N -0.912 119.475 120.400 -0.023 0.000 2.147 400 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 400 K C 1.964 178.614 176.600 0.082 0.000 1.049 400 K CA 1.660 58.000 56.287 0.089 0.000 0.936 400 K CB -0.250 32.311 32.500 0.102 0.000 0.722 400 K HN 0.514 nan 8.250 nan 0.000 0.446 401 T N 1.377 115.953 114.554 0.037 0.000 2.809 401 T HA -0.006 4.343 4.350 -0.003 0.000 0.260 401 T C 1.952 176.651 174.700 -0.001 0.000 1.039 401 T CA 0.797 62.907 62.100 0.017 0.000 1.141 401 T CB -0.053 68.810 68.868 -0.009 0.000 0.869 401 T HN 0.080 nan 8.240 nan 0.000 0.437 402 I N -0.155 120.394 120.570 -0.036 0.000 2.202 402 I HA -0.010 4.159 4.170 -0.003 0.000 0.242 402 I C 0.456 176.417 176.117 -0.260 0.000 1.091 402 I CA 0.887 62.086 61.300 -0.169 0.000 1.368 402 I CB -0.186 37.648 38.000 -0.276 0.000 1.058 402 I HN 0.108 nan 8.210 nan 0.000 0.410 403 F N 0.778 120.701 119.950 -0.046 0.000 2.378 403 F HA 0.446 4.971 4.527 -0.003 0.000 0.319 403 F C 0.846 176.662 175.800 0.027 0.000 1.155 403 F CA -0.433 57.572 58.000 0.008 0.000 1.157 403 F CB 0.462 39.489 39.000 0.046 0.000 1.252 403 F HN 0.088 nan 8.300 nan 0.000 0.550 404 R N 0.000 120.627 120.500 0.211 0.000 2.786 404 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 404 R CA 0.000 56.174 56.100 0.123 0.000 0.921 404 R CB 0.000 30.367 30.300 0.112 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535