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 2qr0_1_W DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YSYYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 2 I N 1.687 122.245 120.570 -0.020 0.000 2.352 2 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 2 I C 0.209 176.311 176.117 -0.026 0.000 1.036 2 I CA -0.053 61.237 61.300 -0.016 0.000 1.336 2 I CB 1.008 38.998 38.000 -0.015 0.000 1.407 2 I HN 0.179 nan 8.210 nan 0.000 0.497 3 Q N 6.023 125.817 119.800 -0.010 0.000 2.331 3 Q HA 0.479 4.819 4.340 -0.000 0.000 0.257 3 Q C -1.016 174.989 176.000 0.008 0.000 0.957 3 Q CA -0.369 55.432 55.803 -0.004 0.000 0.923 3 Q CB 0.953 29.695 28.738 0.006 0.000 1.212 3 Q HN 0.388 nan 8.270 nan 0.000 0.443 4 M N 2.609 122.211 119.600 0.004 0.000 2.157 4 M HA 0.327 4.807 4.480 -0.000 0.000 0.354 4 M C -0.693 175.634 176.300 0.043 0.000 1.170 4 M CA -0.150 55.157 55.300 0.011 0.000 1.060 4 M CB 1.069 33.648 32.600 -0.035 0.000 1.615 4 M HN 0.450 nan 8.290 nan 0.000 0.460 5 T N 3.546 118.138 114.554 0.064 0.000 2.842 5 T HA 0.413 4.763 4.350 -0.000 0.000 0.308 5 T C 0.088 174.851 174.700 0.104 0.000 1.041 5 T CA -0.624 61.522 62.100 0.077 0.000 0.964 5 T CB 0.983 69.890 68.868 0.066 0.000 0.972 5 T HN 0.492 nan 8.240 nan 0.000 0.460 6 Q N 1.751 121.621 119.800 0.117 0.000 2.259 6 Q HA 0.586 4.926 4.340 -0.000 0.000 0.249 6 Q C -0.195 175.882 176.000 0.129 0.000 0.914 6 Q CA -0.437 55.459 55.803 0.155 0.000 0.904 6 Q CB 1.298 30.143 28.738 0.178 0.000 1.213 6 Q HN 0.626 nan 8.270 nan 0.000 0.428 7 S N 2.520 118.302 115.700 0.137 0.000 2.547 7 S HA 0.635 5.105 4.470 -0.000 0.000 0.281 7 S C -2.614 172.043 174.600 0.096 0.000 1.118 7 S CA -1.613 56.647 58.200 0.100 0.000 0.947 7 S CB 1.233 64.482 63.200 0.082 0.000 1.053 7 S HN 0.301 nan 8.310 nan 0.000 0.482 8 P HA 0.440 nan 4.420 nan 0.000 0.297 8 P C 0.260 177.604 177.300 0.074 0.000 1.303 8 P CA -0.461 62.678 63.100 0.066 0.000 0.753 8 P CB 0.464 32.195 31.700 0.053 0.000 1.281 9 S N -1.561 114.178 115.700 0.065 0.000 2.371 9 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 9 S C 1.045 175.685 174.600 0.066 0.000 1.040 9 S CA 0.798 59.037 58.200 0.065 0.000 0.958 9 S CB -0.455 62.780 63.200 0.058 0.000 0.860 9 S HN 0.708 nan 8.310 nan 0.000 0.487 10 S N 0.459 116.200 115.700 0.068 0.000 2.751 10 S HA 0.832 5.302 4.470 -0.000 0.000 0.310 10 S C -1.226 173.422 174.600 0.080 0.000 1.128 10 S CA -0.738 57.511 58.200 0.081 0.000 0.931 10 S CB 1.863 65.114 63.200 0.084 0.000 1.177 10 S HN 0.339 nan 8.310 nan 0.000 0.530 11 L N 0.832 122.113 121.223 0.096 0.000 2.830 11 L HA 0.602 4.942 4.340 -0.000 0.000 0.259 11 L C -1.263 175.671 176.870 0.108 0.000 0.926 11 L CA 0.126 55.017 54.840 0.084 0.000 0.993 11 L CB 1.390 43.486 42.059 0.062 0.000 1.589 11 L HN 1.131 nan 8.230 nan 0.000 0.460 12 S N 3.465 119.224 115.700 0.097 0.000 2.500 12 S HA 1.060 5.530 4.470 -0.000 0.000 0.301 12 S C -0.533 174.112 174.600 0.074 0.000 1.092 12 S CA 0.079 58.347 58.200 0.112 0.000 1.030 12 S CB 1.906 65.192 63.200 0.142 0.000 1.031 12 S HN 1.732 nan 8.310 nan 0.000 0.483 13 A N 2.127 124.984 122.820 0.061 0.000 2.566 13 A HA 0.876 5.196 4.320 -0.000 0.000 0.292 13 A C -0.113 177.479 177.584 0.014 0.000 1.112 13 A CA -0.867 51.186 52.037 0.027 0.000 0.707 13 A CB 1.270 20.271 19.000 0.002 0.000 1.302 13 A HN 0.847 nan 8.150 nan 0.000 0.409 14 S N -0.650 115.047 115.700 -0.006 0.000 2.645 14 S HA 0.448 4.918 4.470 -0.000 0.000 0.266 14 S C 0.171 174.751 174.600 -0.035 0.000 1.258 14 S CA -0.527 57.658 58.200 -0.025 0.000 0.990 14 S CB 1.063 64.247 63.200 -0.025 0.000 0.967 14 S HN 0.705 nan 8.310 nan 0.000 0.556 15 V N 1.835 121.721 119.914 -0.047 0.000 2.485 15 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 15 V C 1.404 177.472 176.094 -0.044 0.000 1.022 15 V CA 1.140 63.413 62.300 -0.045 0.000 1.067 15 V CB -0.367 31.426 31.823 -0.050 0.000 0.967 15 V HN 1.258 nan 8.190 nan 0.000 0.479 16 G N 3.913 112.683 108.800 -0.049 0.000 2.213 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 16 G C -0.050 174.815 174.900 -0.057 0.000 0.991 16 G CA 0.032 45.100 45.100 -0.053 0.000 0.629 16 G HN 0.675 nan 8.290 nan 0.000 0.517 17 D N 0.024 120.392 120.400 -0.054 0.000 2.360 17 D HA 0.514 5.153 4.640 -0.000 0.000 0.242 17 D C 0.852 177.107 176.300 -0.075 0.000 1.184 17 D CA -0.080 53.888 54.000 -0.054 0.000 0.930 17 D CB 0.423 41.199 40.800 -0.040 0.000 1.161 17 D HN 0.319 nan 8.370 nan 0.000 0.447 18 R N 0.494 120.950 120.500 -0.073 0.000 2.254 18 R HA 0.482 4.822 4.340 -0.000 0.000 0.318 18 R C -1.291 174.952 176.300 -0.094 0.000 1.031 18 R CA -0.538 55.506 56.100 -0.092 0.000 0.905 18 R CB 0.652 30.905 30.300 -0.079 0.000 1.050 18 R HN 0.151 nan 8.270 nan 0.000 0.456 19 V N 3.362 123.199 119.914 -0.129 0.000 2.555 19 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 19 V C -0.556 175.445 176.094 -0.156 0.000 1.038 19 V CA -0.543 61.678 62.300 -0.132 0.000 0.887 19 V CB 2.285 34.013 31.823 -0.159 0.000 0.991 19 V HN 0.861 nan 8.190 nan 0.000 0.434 20 T N 5.339 119.819 114.554 -0.123 0.000 2.906 20 T HA 0.641 4.991 4.350 -0.000 0.000 0.302 20 T C -0.563 174.074 174.700 -0.105 0.000 1.002 20 T CA -0.200 61.825 62.100 -0.125 0.000 0.988 20 T CB 1.002 69.822 68.868 -0.081 0.000 0.972 20 T HN 0.344 nan 8.240 nan 0.000 0.447 21 I N 3.696 124.172 120.570 -0.157 0.000 2.378 21 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 21 I C 0.708 176.827 176.117 0.004 0.000 0.992 21 I CA -0.671 60.583 61.300 -0.077 0.000 1.154 21 I CB 1.801 39.728 38.000 -0.122 0.000 1.315 21 I HN 0.700 nan 8.210 nan 0.000 0.448 22 T N 2.220 116.855 114.554 0.134 0.000 2.925 22 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 22 T C -0.673 174.237 174.700 0.350 0.000 1.021 22 T CA -0.759 61.475 62.100 0.224 0.000 1.042 22 T CB 1.780 70.727 68.868 0.132 0.000 1.037 22 T HN 0.684 nan 8.240 nan 0.000 0.481 23 c N 3.754 122.603 118.600 0.416 0.000 2.522 23 c HA 0.668 5.238 4.570 -0.000 0.000 0.344 23 c C -0.312 173.955 174.090 0.295 0.000 1.104 23 c CA -0.701 55.825 56.329 0.328 0.000 1.317 23 c CB 0.133 42.794 42.510 0.253 0.000 1.896 23 c HN 1.156 nan 8.230 nan 0.000 0.443 24 R N 4.490 125.107 120.500 0.195 0.000 2.255 24 R HA 0.692 5.032 4.340 -0.000 0.000 0.326 24 R C -0.003 176.385 176.300 0.148 0.000 0.986 24 R CA -0.027 56.171 56.100 0.164 0.000 0.847 24 R CB 1.276 31.637 30.300 0.103 0.000 1.111 24 R HN 0.914 nan 8.270 nan 0.000 0.452 25 A N 2.542 125.478 122.820 0.193 0.000 2.316 25 A HA 0.226 4.545 4.320 -0.000 0.000 0.284 25 A C 1.136 178.774 177.584 0.090 0.000 1.115 25 A CA -0.216 51.909 52.037 0.146 0.000 0.812 25 A CB 1.117 20.259 19.000 0.237 0.000 1.064 25 A HN 0.985 nan 8.150 nan 0.000 0.489 26 S N 1.184 116.918 115.700 0.057 0.000 2.355 26 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 26 S C 0.752 175.374 174.600 0.038 0.000 1.031 26 S CA 1.261 59.484 58.200 0.039 0.000 0.993 26 S CB -0.401 62.814 63.200 0.025 0.000 0.859 26 S HN 0.961 nan 8.310 nan 0.000 0.453 27 Q N 1.017 120.841 119.800 0.041 0.000 2.456 27 Q HA 0.554 4.894 4.340 -0.000 0.000 0.283 27 Q C -0.942 175.091 176.000 0.055 0.000 1.084 27 Q CA -0.833 54.994 55.803 0.039 0.000 0.801 27 Q CB 1.490 30.244 28.738 0.027 0.000 1.434 27 Q HN 0.290 nan 8.270 nan 0.000 0.419 28 S N 0.114 115.844 115.700 0.051 0.000 2.626 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.303 28 S C 0.569 175.212 174.600 0.072 0.000 1.256 28 S CA -0.215 58.026 58.200 0.067 0.000 1.069 28 S CB 0.380 63.608 63.200 0.046 0.000 0.807 28 S HN 0.504 nan 8.310 nan 0.000 0.500 29 V N 3.047 123.028 119.914 0.111 0.000 3.643 29 V HA 0.138 4.257 4.120 -0.000 0.000 0.280 29 V C 1.124 177.242 176.094 0.039 0.000 1.351 29 V CA 0.751 63.079 62.300 0.046 0.000 1.073 29 V CB -1.688 30.122 31.823 -0.022 0.000 0.863 29 V HN 1.440 nan 8.190 nan 0.000 0.436 30 S N 1.143 116.902 115.700 0.098 0.000 3.569 30 S HA -0.233 4.237 4.470 -0.000 0.000 0.635 30 S C 0.498 175.186 174.600 0.146 0.000 2.396 30 S CA 0.455 58.710 58.200 0.091 0.000 2.612 30 S CB -1.565 61.666 63.200 0.051 0.000 0.331 30 S HN 1.477 nan 8.310 nan 0.000 1.764 31 S N 0.610 116.371 115.700 0.103 0.000 3.149 31 S HA 0.653 5.123 4.470 -0.000 0.000 0.228 31 S C 0.198 174.781 174.600 -0.028 0.000 1.393 31 S CA 0.049 58.323 58.200 0.124 0.000 1.224 31 S CB -0.016 63.252 63.200 0.113 0.000 1.112 31 S HN 1.924 nan 8.310 nan 0.000 0.502 32 A N 1.281 123.961 122.820 -0.234 0.000 3.215 32 A HA 0.674 4.993 4.320 -0.000 0.000 0.320 32 A C -0.320 176.556 177.584 -1.179 0.000 1.084 32 A CA -0.516 51.143 52.037 -0.630 0.000 0.969 32 A CB 0.174 18.861 19.000 -0.522 0.000 1.064 32 A HN 0.479 nan 8.150 nan 0.000 0.513 33 V N 0.141 119.603 119.914 -0.753 0.000 2.876 33 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 33 V C 0.084 176.022 176.094 -0.261 0.000 1.085 33 V CA -0.291 61.589 62.300 -0.700 0.000 0.945 33 V CB 1.870 33.091 31.823 -1.003 0.000 1.017 33 V HN 0.873 nan 8.190 nan 0.000 0.428 34 A N 2.706 125.405 122.820 -0.201 0.000 2.454 34 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 34 A C -2.007 175.452 177.584 -0.208 0.000 1.079 34 A CA -0.557 51.456 52.037 -0.040 0.000 0.731 34 A CB 1.328 20.392 19.000 0.106 0.000 1.299 34 A HN 0.778 nan 8.150 nan 0.000 0.413 35 W N 0.283 121.562 121.300 -0.034 0.000 2.632 35 W HA 0.682 5.342 4.660 -0.000 0.000 0.328 35 W C -0.908 175.570 176.519 -0.069 0.000 1.044 35 W CA 0.063 57.465 57.345 0.094 0.000 1.225 35 W CB 1.471 30.999 29.460 0.112 0.000 1.396 35 W HN 0.649 nan 8.180 nan 0.000 0.499 36 Y N 0.762 121.304 120.300 0.403 0.000 2.598 36 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 36 Y C -0.153 175.856 175.900 0.182 0.000 1.038 36 Y CA -1.349 56.898 58.100 0.245 0.000 1.100 36 Y CB 2.254 40.863 38.460 0.248 0.000 1.281 36 Y HN 0.239 nan 8.280 nan 0.000 0.488 37 Q N 2.326 122.205 119.800 0.132 0.000 2.294 37 Q HA 0.242 4.582 4.340 -0.000 0.000 0.264 37 Q C -1.747 174.164 176.000 -0.148 0.000 0.992 37 Q CA -0.649 55.016 55.803 -0.230 0.000 0.747 37 Q CB 1.769 30.313 28.738 -0.324 0.000 1.262 37 Q HN 0.783 nan 8.270 nan 0.000 0.452 38 Q N 3.616 123.325 119.800 -0.151 0.000 2.372 38 Q HA 0.297 4.637 4.340 -0.000 0.000 0.259 38 Q C -1.044 174.842 176.000 -0.190 0.000 0.993 38 Q CA -0.514 55.242 55.803 -0.078 0.000 0.854 38 Q CB 1.097 29.887 28.738 0.088 0.000 1.231 38 Q HN 0.381 nan 8.270 nan 0.000 0.462 39 K N 3.357 123.657 120.400 -0.167 0.000 2.187 39 K HA 0.249 4.569 4.320 -0.000 0.000 0.247 39 K C -2.446 174.088 176.600 -0.111 0.000 1.019 39 K CA -1.298 54.882 56.287 -0.179 0.000 0.893 39 K CB 0.247 32.693 32.500 -0.090 0.000 1.025 39 K HN 0.400 nan 8.250 nan 0.000 0.500 40 P HA 0.120 nan 4.420 nan 0.000 0.271 40 P C -0.055 177.255 177.300 0.017 0.000 1.226 40 P CA 0.244 63.347 63.100 0.005 0.000 0.765 40 P CB 0.784 32.544 31.700 0.101 0.000 0.835 41 G N 1.692 110.498 108.800 0.009 0.000 2.153 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 41 G C 0.038 174.934 174.900 -0.006 0.000 0.994 41 G CA 0.056 45.160 45.100 0.006 0.000 0.698 41 G HN 0.563 nan 8.290 nan 0.000 0.521 42 K N -0.741 119.649 120.400 -0.017 0.000 2.433 42 K HA 0.789 5.109 4.320 -0.000 0.000 0.252 42 K C 0.186 176.764 176.600 -0.037 0.000 1.015 42 K CA -0.381 55.892 56.287 -0.023 0.000 0.860 42 K CB 1.958 34.446 32.500 -0.020 0.000 1.359 42 K HN 0.515 nan 8.250 nan 0.000 0.452 43 A N 1.561 124.359 122.820 -0.038 0.000 2.304 43 A HA 0.497 4.817 4.320 -0.000 0.000 0.271 43 A C -2.343 175.217 177.584 -0.040 0.000 1.091 43 A CA -1.223 50.783 52.037 -0.052 0.000 0.812 43 A CB -0.452 18.519 19.000 -0.049 0.000 1.056 43 A HN 0.336 nan 8.150 nan 0.000 0.489 44 P HA 0.175 nan 4.420 nan 0.000 0.267 44 P C -0.642 176.700 177.300 0.070 0.000 1.200 44 P CA 0.094 63.211 63.100 0.029 0.000 0.772 44 P CB 0.407 32.104 31.700 -0.005 0.000 0.855 45 K N 2.624 123.067 120.400 0.072 0.000 2.270 45 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 45 K C -1.005 175.569 176.600 -0.043 0.000 0.936 45 K CA -0.972 55.316 56.287 0.002 0.000 0.809 45 K CB 0.836 33.312 32.500 -0.040 0.000 1.131 45 K HN 0.227 nan 8.250 nan 0.000 0.427 46 L N 5.809 126.900 121.223 -0.220 0.000 2.331 46 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 46 L C 0.027 176.716 176.870 -0.301 0.000 1.106 46 L CA 0.405 54.941 54.840 -0.506 0.000 0.824 46 L CB 0.665 42.284 42.059 -0.734 0.000 1.142 46 L HN 0.877 nan 8.230 nan 0.000 0.443 47 L N 4.586 125.675 121.223 -0.222 0.000 2.435 47 L HA 0.336 4.675 4.340 -0.000 0.000 0.195 47 L C -0.035 176.887 176.870 0.086 0.000 1.072 47 L CA 0.112 54.910 54.840 -0.070 0.000 0.833 47 L CB 0.166 42.155 42.059 -0.116 0.000 1.081 47 L HN 0.438 nan 8.230 nan 0.000 0.485 48 I N -1.076 119.563 120.570 0.115 0.000 2.689 48 I HA 0.320 4.490 4.170 -0.000 0.000 0.299 48 I C -0.894 175.355 176.117 0.219 0.000 1.059 48 I CA -0.642 60.771 61.300 0.188 0.000 1.055 48 I CB 2.175 40.330 38.000 0.259 0.000 1.243 48 I HN -0.009 nan 8.210 nan 0.000 0.425 49 Y N 1.062 121.426 120.300 0.106 0.000 2.705 49 Y HA 0.612 5.162 4.550 -0.000 0.000 0.332 49 Y C 0.630 176.618 175.900 0.146 0.000 1.157 49 Y CA -1.960 56.208 58.100 0.115 0.000 1.091 49 Y CB 0.695 39.208 38.460 0.088 0.000 1.301 49 Y HN 0.424 nan 8.280 nan 0.000 0.488 50 S N 0.317 116.185 115.700 0.279 0.000 3.425 50 S HA -0.134 4.336 4.470 -0.000 0.000 0.377 50 S C 1.066 175.694 174.600 0.048 0.000 0.989 50 S CA 1.875 60.152 58.200 0.127 0.000 1.183 50 S CB -1.729 61.539 63.200 0.114 0.000 0.908 50 S HN 2.138 nan 8.310 nan 0.000 0.472 51 A N -1.570 121.292 122.820 0.070 0.000 3.870 51 A HA -0.355 3.965 4.320 -0.000 0.000 0.246 51 A C 1.779 179.484 177.584 0.203 0.000 0.669 51 A CA 2.553 54.699 52.037 0.182 0.000 1.221 51 A CB -2.400 16.769 19.000 0.282 0.000 1.199 51 A HN 1.956 nan 8.150 nan 0.000 0.685 52 S N -1.637 114.105 115.700 0.070 0.000 2.769 52 S HA 0.417 4.887 4.470 -0.000 0.000 0.258 52 S C 0.711 175.276 174.600 -0.059 0.000 1.080 52 S CA 1.130 59.349 58.200 0.031 0.000 0.943 52 S CB -0.524 62.693 63.200 0.029 0.000 0.893 52 S HN 2.187 nan 8.310 nan 0.000 0.490 53 S N 2.589 118.167 115.700 -0.203 0.000 2.565 53 S HA 0.613 5.083 4.470 -0.000 0.000 0.276 53 S C -0.481 173.937 174.600 -0.302 0.000 1.326 53 S CA -0.661 57.348 58.200 -0.320 0.000 1.045 53 S CB 0.771 63.643 63.200 -0.547 0.000 0.918 53 S HN 0.407 nan 8.310 nan 0.000 0.505 54 L N 3.461 124.621 121.223 -0.104 0.000 2.292 54 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 54 L C -0.476 176.508 176.870 0.191 0.000 1.065 54 L CA -0.734 54.137 54.840 0.052 0.000 0.806 54 L CB 0.536 42.632 42.059 0.063 0.000 1.175 54 L HN 0.809 nan 8.230 nan 0.000 0.431 55 Y N 3.310 123.718 120.300 0.180 0.000 2.480 55 Y HA 0.138 4.688 4.550 -0.000 0.000 0.338 55 Y C 0.808 176.778 175.900 0.117 0.000 1.220 55 Y CA 0.296 58.535 58.100 0.232 0.000 1.430 55 Y CB 0.873 39.414 38.460 0.135 0.000 1.311 55 Y HN 0.729 nan 8.280 nan 0.000 0.575 56 S N 3.451 118.758 115.700 -0.654 0.000 2.515 56 S HA 0.337 4.807 4.470 -0.000 0.000 0.285 56 S C 0.911 175.352 174.600 -0.265 0.000 1.265 56 S CA 0.871 58.812 58.200 -0.432 0.000 1.079 56 S CB -0.906 61.993 63.200 -0.502 0.000 0.877 56 S HN 1.473 nan 8.310 nan 0.000 0.493 57 G N 3.072 111.824 108.800 -0.080 0.000 2.176 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 57 G C 0.009 174.943 174.900 0.056 0.000 0.986 57 G CA -0.034 45.063 45.100 -0.004 0.000 0.643 57 G HN 0.959 nan 8.290 nan 0.000 0.522 58 V N 3.316 123.279 119.914 0.082 0.000 2.498 58 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 58 V C -0.955 175.227 176.094 0.147 0.000 1.048 58 V CA -1.311 61.053 62.300 0.106 0.000 0.967 58 V CB 1.227 33.112 31.823 0.103 0.000 0.988 58 V HN 0.255 nan 8.190 nan 0.000 0.473 59 P HA 0.083 nan 4.420 nan 0.000 0.269 59 P C 0.861 178.292 177.300 0.218 0.000 1.215 59 P CA -0.086 63.136 63.100 0.202 0.000 0.780 59 P CB 0.658 32.494 31.700 0.227 0.000 0.898 60 S N 2.280 118.046 115.700 0.110 0.000 2.447 60 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 60 S C 1.688 176.307 174.600 0.030 0.000 1.006 60 S CA 0.510 58.751 58.200 0.069 0.000 0.957 60 S CB -0.728 62.489 63.200 0.028 0.000 0.773 60 S HN 0.583 nan 8.310 nan 0.000 0.507 61 R N 0.344 120.826 120.500 -0.030 0.000 2.127 61 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 61 R C -0.129 176.021 176.300 -0.251 0.000 1.134 61 R CA 0.654 56.647 56.100 -0.178 0.000 0.975 61 R CB -1.006 29.120 30.300 -0.289 0.000 0.865 61 R HN 0.416 nan 8.270 nan 0.000 0.447 62 F N 2.668 122.599 119.950 -0.032 0.000 2.543 62 F HA 0.113 4.640 4.527 -0.000 0.000 0.375 62 F C 0.400 176.163 175.800 -0.061 0.000 1.075 62 F CA 0.254 58.222 58.000 -0.053 0.000 1.225 62 F CB 1.035 40.035 39.000 0.001 0.000 1.099 62 F HN 0.129 nan 8.300 nan 0.000 0.561 63 S N 1.543 117.269 115.700 0.043 0.000 2.649 63 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 63 S C -0.545 174.014 174.600 -0.070 0.000 1.176 63 S CA -0.946 57.249 58.200 -0.008 0.000 0.988 63 S CB 1.036 64.215 63.200 -0.035 0.000 1.071 63 S HN 0.901 nan 8.310 nan 0.000 0.478 64 G N 1.485 110.269 108.800 -0.026 0.000 2.425 64 G HA2 0.701 4.661 3.960 -0.000 0.000 0.302 64 G HA3 0.701 4.661 3.960 -0.000 0.000 0.302 64 G C -0.312 174.619 174.900 0.051 0.000 1.159 64 G CA -0.426 44.673 45.100 -0.001 0.000 0.865 64 G HN 1.550 nan 8.290 nan 0.000 0.515 65 S N 0.158 115.920 115.700 0.104 0.000 2.625 65 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 65 S C -0.851 173.828 174.600 0.132 0.000 1.161 65 S CA -1.076 57.175 58.200 0.085 0.000 0.820 65 S CB 2.440 65.650 63.200 0.017 0.000 1.137 65 S HN 0.861 nan 8.310 nan 0.000 0.470 66 R N -0.436 120.087 120.500 0.037 0.000 2.771 66 R HA 0.701 5.041 4.340 -0.000 0.000 0.274 66 R C -1.437 174.773 176.300 -0.149 0.000 0.987 66 R CA -0.434 55.611 56.100 -0.092 0.000 0.908 66 R CB 2.167 32.438 30.300 -0.048 0.000 1.213 66 R HN 0.757 nan 8.270 nan 0.000 0.468 67 S N 1.659 117.199 115.700 -0.267 0.000 2.407 67 S HA 0.273 4.743 4.470 -0.000 0.000 0.166 67 S C 0.208 174.672 174.600 -0.227 0.000 1.445 67 S CA 0.340 58.428 58.200 -0.186 0.000 1.260 67 S CB 0.335 63.460 63.200 -0.125 0.000 1.401 67 S HN 1.026 nan 8.310 nan 0.000 0.379 68 G N 1.870 110.525 108.800 -0.242 0.000 2.258 68 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 68 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 68 G C 0.661 175.439 174.900 -0.202 0.000 1.021 68 G CA 1.326 46.316 45.100 -0.183 0.000 0.798 68 G HN 1.674 nan 8.290 nan 0.000 0.507 69 T N -5.810 108.501 114.554 -0.406 0.000 5.075 69 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 69 T C -0.200 174.295 174.700 -0.341 0.000 2.128 69 T CA 0.398 62.347 62.100 -0.252 0.000 3.428 69 T CB -0.328 68.503 68.868 -0.061 0.000 0.464 69 T HN 0.303 nan 8.240 nan 0.000 0.786 70 D N 2.247 122.424 120.400 -0.372 0.000 2.347 70 D HA 0.644 5.283 4.640 -0.000 0.000 0.235 70 D C -0.803 175.296 176.300 -0.336 0.000 1.149 70 D CA -0.115 53.766 54.000 -0.199 0.000 0.850 70 D CB 0.257 41.005 40.800 -0.087 0.000 1.061 70 D HN 0.334 nan 8.370 nan 0.000 0.487 71 F N 0.683 120.716 119.950 0.138 0.000 2.425 71 F HA 0.498 5.025 4.527 -0.000 0.000 0.331 71 F C 0.916 176.923 175.800 0.345 0.000 1.085 71 F CA -0.551 57.589 58.000 0.234 0.000 1.028 71 F CB 1.665 40.815 39.000 0.251 0.000 1.177 71 F HN -0.076 nan 8.300 nan 0.000 0.487 72 T N 3.633 118.456 114.554 0.448 0.000 3.170 72 T HA 0.278 4.628 4.350 -0.000 0.000 0.315 72 T C -0.858 173.716 174.700 -0.209 0.000 0.967 72 T CA -0.499 61.681 62.100 0.133 0.000 1.024 72 T CB 0.872 69.762 68.868 0.037 0.000 1.018 72 T HN 0.463 nan 8.240 nan 0.000 0.449 73 L N 3.576 124.315 121.223 -0.807 0.000 2.331 73 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 73 L C -0.453 176.108 176.870 -0.515 0.000 1.106 73 L CA 0.063 54.277 54.840 -1.043 0.000 0.824 73 L CB 0.829 41.819 42.059 -1.781 0.000 1.142 73 L HN 0.662 nan 8.230 nan 0.000 0.443 74 T N 5.853 120.200 114.554 -0.345 0.000 2.840 74 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 74 T C -0.144 174.400 174.700 -0.260 0.000 0.991 74 T CA -0.303 61.646 62.100 -0.252 0.000 0.964 74 T CB 1.253 70.017 68.868 -0.173 0.000 0.954 74 T HN 0.357 nan 8.240 nan 0.000 0.438 75 I N 3.359 123.743 120.570 -0.311 0.000 2.291 75 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 75 I C 1.676 177.614 176.117 -0.298 0.000 1.050 75 I CA -0.363 60.686 61.300 -0.418 0.000 1.245 75 I CB 1.298 39.004 38.000 -0.490 0.000 1.405 75 I HN 0.786 nan 8.210 nan 0.000 0.478 76 S N 2.781 118.321 115.700 -0.267 0.000 2.428 76 S HA -0.065 4.404 4.470 -0.000 0.000 0.230 76 S C 1.071 175.578 174.600 -0.155 0.000 1.014 76 S CA 0.464 58.559 58.200 -0.176 0.000 0.957 76 S CB 0.115 63.232 63.200 -0.139 0.000 0.784 76 S HN 0.562 nan 8.310 nan 0.000 0.499 77 S N 0.710 116.299 115.700 -0.185 0.000 2.317 77 S HA 0.433 4.903 4.470 -0.000 0.000 0.144 77 S C -0.549 173.963 174.600 -0.147 0.000 1.660 77 S CA -0.818 57.300 58.200 -0.137 0.000 1.273 77 S CB -0.339 62.798 63.200 -0.105 0.000 1.330 77 S HN 0.470 nan 8.310 nan 0.000 0.395 78 L N 3.390 124.526 121.223 -0.146 0.000 2.628 78 L HA 0.183 4.523 4.340 -0.000 0.000 0.292 78 L C 0.006 176.837 176.870 -0.066 0.000 1.250 78 L CA 1.580 56.348 54.840 -0.120 0.000 0.892 78 L CB 0.369 42.379 42.059 -0.083 0.000 1.138 78 L HN 0.598 nan 8.230 nan 0.000 0.502 79 Q N 5.788 125.570 119.800 -0.029 0.000 2.421 79 Q HA 0.333 4.673 4.340 -0.000 0.000 0.280 79 Q C -1.946 174.082 176.000 0.046 0.000 1.085 79 Q CA -1.624 54.179 55.803 0.001 0.000 0.807 79 Q CB 2.073 30.813 28.738 0.002 0.000 1.405 79 Q HN 0.410 nan 8.270 nan 0.000 0.419 80 P HA -0.231 nan 4.420 nan 0.000 0.218 80 P C 0.686 178.048 177.300 0.103 0.000 1.146 80 P CA 1.540 64.662 63.100 0.038 0.000 0.813 80 P CB 0.258 31.952 31.700 -0.010 0.000 0.778 81 E N -0.493 119.772 120.200 0.109 0.000 2.494 81 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 81 E C 0.329 177.049 176.600 0.201 0.000 1.074 81 E CA 0.389 56.876 56.400 0.146 0.000 0.867 81 E CB -0.595 29.171 29.700 0.109 0.000 0.924 81 E HN 0.221 nan 8.360 nan 0.000 0.502 82 D N 0.837 121.376 120.400 0.232 0.000 2.339 82 D HA -0.002 4.638 4.640 -0.000 0.000 0.217 82 D C 0.135 176.642 176.300 0.345 0.000 1.050 82 D CA -0.160 54.040 54.000 0.333 0.000 0.856 82 D CB -0.335 40.639 40.800 0.290 0.000 0.922 82 D HN 0.179 nan 8.370 nan 0.000 0.518 83 F N 2.435 122.479 119.950 0.156 0.000 2.539 83 F HA 0.244 4.771 4.527 -0.000 0.000 0.393 83 F C 0.069 175.934 175.800 0.109 0.000 1.032 83 F CA -0.516 57.563 58.000 0.130 0.000 1.120 83 F CB -0.064 38.970 39.000 0.058 0.000 1.014 83 F HN -0.036 nan 8.300 nan 0.000 0.546 84 A N 3.870 126.358 122.820 -0.553 0.000 2.483 84 A HA 0.619 4.938 4.320 -0.000 0.000 0.294 84 A C -0.866 176.458 177.584 -0.434 0.000 1.077 84 A CA -0.751 50.874 52.037 -0.686 0.000 0.633 84 A CB 0.698 19.330 19.000 -0.613 0.000 1.318 84 A HN 0.535 nan 8.150 nan 0.000 0.455 85 T N 1.097 115.382 114.554 -0.450 0.000 2.795 85 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 85 T C -1.402 173.010 174.700 -0.481 0.000 0.980 85 T CA 0.324 62.226 62.100 -0.330 0.000 1.012 85 T CB 0.246 68.936 68.868 -0.298 0.000 0.936 85 T HN 0.342 nan 8.240 nan 0.000 0.457 86 Y N 1.958 122.134 120.300 -0.206 0.000 2.335 86 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 86 Y C -0.531 175.347 175.900 -0.037 0.000 0.977 86 Y CA -1.030 57.074 58.100 0.007 0.000 1.114 86 Y CB 0.984 39.534 38.460 0.149 0.000 1.182 86 Y HN 0.583 nan 8.280 nan 0.000 0.463 87 Y N 2.226 122.786 120.300 0.432 0.000 2.335 87 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 87 Y C 0.419 176.496 175.900 0.296 0.000 0.977 87 Y CA -1.436 56.877 58.100 0.355 0.000 1.114 87 Y CB 0.994 39.630 38.460 0.293 0.000 1.182 87 Y HN 0.737 nan 8.280 nan 0.000 0.463 88 c N 2.105 120.715 118.600 0.018 0.000 2.500 88 c HA 0.728 5.298 4.570 -0.000 0.000 0.367 88 c C -0.330 173.547 174.090 -0.354 0.000 1.283 88 c CA -0.565 55.330 56.329 -0.722 0.000 2.456 88 c CB 1.079 42.804 42.510 -1.309 0.000 2.457 88 c HN 0.889 nan 8.230 nan 0.000 0.632 89 Q N 1.292 120.765 119.800 -0.545 0.000 2.313 89 Q HA 0.265 4.605 4.340 -0.000 0.000 0.255 89 Q C -1.616 174.094 176.000 -0.483 0.000 0.944 89 Q CA -0.077 55.343 55.803 -0.638 0.000 0.881 89 Q CB 1.877 30.035 28.738 -0.966 0.000 1.375 89 Q HN 0.973 nan 8.270 nan 0.000 0.422 90 Q N 4.385 123.946 119.800 -0.397 0.000 2.245 90 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 90 Q C -1.308 174.620 176.000 -0.121 0.000 0.942 90 Q CA -0.071 55.498 55.803 -0.390 0.000 0.896 90 Q CB 0.987 29.530 28.738 -0.326 0.000 1.272 90 Q HN 0.712 nan 8.270 nan 0.000 0.442 91 Y N 0.562 120.808 120.300 -0.091 0.000 3.305 91 Y HA 0.592 5.142 4.550 -0.000 0.000 0.323 91 Y C 0.175 176.105 175.900 0.050 0.000 1.478 91 Y CA -0.440 57.685 58.100 0.041 0.000 0.782 91 Y CB -0.483 38.010 38.460 0.054 0.000 1.178 91 Y HN 0.795 nan 8.280 nan 0.000 0.810 92 S N -0.814 115.038 115.700 0.253 0.000 2.994 92 S HA -0.276 4.194 4.470 -0.000 0.000 0.848 92 S C -1.150 173.571 174.600 0.202 0.000 0.929 92 S CA -0.464 57.843 58.200 0.177 0.000 1.388 92 S CB -2.285 60.949 63.200 0.056 0.000 1.001 92 S HN 0.875 nan 8.310 nan 0.000 0.347 93 Y N 5.024 125.380 120.300 0.092 0.000 2.359 93 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 93 Y C 0.757 176.685 175.900 0.046 0.000 1.058 93 Y CA -0.357 57.786 58.100 0.072 0.000 1.244 93 Y CB 0.250 38.744 38.460 0.056 0.000 1.187 93 Y HN 0.731 nan 8.280 nan 0.000 0.510 94 Y N 6.886 126.983 120.300 -0.338 0.000 3.308 94 Y HA -0.237 4.313 4.550 -0.000 0.000 0.360 94 Y C -0.796 174.940 175.900 -0.272 0.000 1.225 94 Y CA 0.200 58.114 58.100 -0.310 0.000 1.535 94 Y CB -0.059 38.252 38.460 -0.248 0.000 1.137 94 Y HN 0.596 nan 8.280 nan 0.000 0.633 95 P HA -0.092 nan 4.420 nan 0.000 0.222 95 P C -0.532 176.986 177.300 0.364 0.000 1.147 95 P CA 1.449 64.704 63.100 0.259 0.000 0.790 95 P CB -0.013 31.896 31.700 0.348 0.000 0.780 96 F N -3.276 116.751 119.950 0.128 0.000 2.744 96 F HA 0.622 5.149 4.527 -0.000 0.000 0.311 96 F C -1.569 174.221 175.800 -0.018 0.000 1.144 96 F CA -1.125 56.900 58.000 0.041 0.000 0.938 96 F CB 0.481 39.481 39.000 -0.001 0.000 1.292 96 F HN -0.378 nan 8.300 nan 0.000 0.444 97 T N 0.481 115.111 114.554 0.127 0.000 2.886 97 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 97 T C -1.223 173.480 174.700 0.005 0.000 1.012 97 T CA -0.474 61.648 62.100 0.037 0.000 0.982 97 T CB 1.833 70.670 68.868 -0.053 0.000 1.018 97 T HN 0.531 nan 8.240 nan 0.000 0.451 98 F N 0.930 120.898 119.950 0.029 0.000 2.403 98 F HA 0.658 5.185 4.527 -0.000 0.000 0.326 98 F C 1.406 177.203 175.800 -0.004 0.000 1.081 98 F CA -0.135 57.858 58.000 -0.012 0.000 1.041 98 F CB 1.093 40.047 39.000 -0.076 0.000 1.234 98 F HN 0.867 nan 8.300 nan 0.000 0.503 99 G N 0.372 109.311 108.800 0.233 0.000 2.588 99 G HA2 0.185 4.144 3.960 -0.000 0.000 0.278 99 G HA3 0.185 4.144 3.960 -0.000 0.000 0.278 99 G C 0.135 175.200 174.900 0.275 0.000 1.307 99 G CA -0.383 44.832 45.100 0.191 0.000 1.016 99 G HN 0.728 nan 8.290 nan 0.000 0.503 100 Q N -0.701 119.224 119.800 0.208 0.000 2.389 100 Q HA 0.306 4.645 4.340 -0.000 0.000 0.204 100 Q C 1.202 177.347 176.000 0.242 0.000 0.944 100 Q CA 0.659 56.583 55.803 0.201 0.000 0.908 100 Q CB 0.250 29.061 28.738 0.122 0.000 1.002 100 Q HN 1.047 nan 8.270 nan 0.000 0.493 101 G N 0.087 108.991 108.800 0.172 0.000 2.690 101 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 101 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 101 G C -0.634 174.203 174.900 -0.105 0.000 1.277 101 G CA -0.594 44.362 45.100 -0.240 0.000 0.799 101 G HN 0.015 nan 8.290 nan 0.000 0.613 102 T N 1.794 116.273 114.554 -0.125 0.000 3.078 102 T HA 0.453 4.803 4.350 -0.000 0.000 0.328 102 T C -0.001 174.736 174.700 0.061 0.000 0.987 102 T CA -0.786 61.333 62.100 0.032 0.000 1.049 102 T CB 1.126 70.069 68.868 0.125 0.000 1.011 102 T HN 0.681 nan 8.240 nan 0.000 0.463 103 K N 2.183 122.611 120.400 0.046 0.000 2.383 103 K HA 0.451 4.771 4.320 -0.000 0.000 0.286 103 K C -0.339 176.356 176.600 0.157 0.000 1.051 103 K CA -0.423 55.910 56.287 0.078 0.000 0.974 103 K CB 0.749 33.304 32.500 0.091 0.000 0.968 103 K HN 0.285 nan 8.250 nan 0.000 0.475 104 V N 4.009 124.052 119.914 0.216 0.000 2.398 104 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 104 V C 0.076 176.385 176.094 0.357 0.000 1.026 104 V CA -0.633 61.816 62.300 0.248 0.000 0.868 104 V CB 1.318 33.302 31.823 0.269 0.000 0.982 104 V HN 0.730 nan 8.190 nan 0.000 0.443 105 E N 3.756 124.144 120.200 0.313 0.000 2.299 105 E HA 0.579 4.929 4.350 -0.000 0.000 0.260 105 E C -1.271 175.460 176.600 0.218 0.000 0.944 105 E CA -0.912 55.698 56.400 0.351 0.000 0.815 105 E CB 2.814 32.693 29.700 0.298 0.000 1.252 105 E HN 0.316 nan 8.360 nan 0.000 0.418 106 I N 1.303 121.958 120.570 0.142 0.000 2.412 106 I HA 0.289 4.459 4.170 -0.000 0.000 0.296 106 I C 0.179 176.309 176.117 0.022 0.000 0.987 106 I CA -0.585 60.743 61.300 0.048 0.000 1.180 106 I CB 1.199 39.178 38.000 -0.034 0.000 1.340 106 I HN 0.201 nan 8.210 nan 0.000 0.455 107 K N 5.731 126.118 120.400 -0.022 0.000 2.213 107 K HA 0.569 4.889 4.320 -0.000 0.000 0.270 107 K C -0.315 176.127 176.600 -0.264 0.000 1.002 107 K CA -0.586 55.656 56.287 -0.075 0.000 0.868 107 K CB 2.109 34.630 32.500 0.034 0.000 1.093 107 K HN 0.637 nan 8.250 nan 0.000 0.454 108 R N -0.469 119.679 120.500 -0.587 0.000 2.906 108 R HA 0.345 4.685 4.340 -0.000 0.000 0.258 108 R C -0.608 175.488 176.300 -0.340 0.000 1.156 108 R CA -0.850 54.976 56.100 -0.457 0.000 0.996 108 R CB -0.117 29.884 30.300 -0.499 0.000 1.259 108 R HN 0.492 nan 8.270 nan 0.000 0.462 109 T N -1.037 113.417 114.554 -0.168 0.000 2.856 109 T HA 0.272 4.622 4.350 -0.000 0.000 0.306 109 T C 0.461 175.199 174.700 0.063 0.000 1.062 109 T CA -0.760 61.321 62.100 -0.033 0.000 1.083 109 T CB 0.662 69.522 68.868 -0.014 0.000 0.984 109 T HN 0.345 nan 8.240 nan 0.000 0.542 110 V N 2.081 122.077 119.914 0.136 0.000 2.599 110 V HA 0.464 4.584 4.120 -0.000 0.000 0.300 110 V C 0.759 176.970 176.094 0.195 0.000 1.034 110 V CA 0.092 62.521 62.300 0.216 0.000 1.115 110 V CB -0.280 31.616 31.823 0.122 0.000 0.934 110 V HN 1.244 nan 8.190 nan 0.000 0.485 111 A N 4.675 127.672 122.820 0.294 0.000 2.374 111 A HA 0.875 5.195 4.320 -0.000 0.000 0.305 111 A C -0.131 177.662 177.584 0.349 0.000 1.053 111 A CA -0.289 51.902 52.037 0.256 0.000 0.726 111 A CB 1.534 20.666 19.000 0.219 0.000 1.229 111 A HN 1.239 nan 8.150 nan 0.000 0.431 112 A N 3.559 126.532 122.820 0.254 0.000 2.310 112 A HA 0.815 5.135 4.320 -0.000 0.000 0.299 112 A C -2.451 175.244 177.584 0.184 0.000 1.147 112 A CA -1.629 50.562 52.037 0.257 0.000 0.818 112 A CB 0.004 19.096 19.000 0.153 0.000 1.096 112 A HN 0.604 nan 8.150 nan 0.000 0.495 113 P HA 0.192 nan 4.420 nan 0.000 0.275 113 P C -0.483 176.829 177.300 0.020 0.000 1.227 113 P CA -0.084 63.054 63.100 0.064 0.000 0.781 113 P CB 0.959 32.538 31.700 -0.202 0.000 0.906 114 S N 1.340 117.083 115.700 0.071 0.000 2.499 114 S HA 0.271 4.741 4.470 -0.000 0.000 0.275 114 S C 0.287 174.822 174.600 -0.108 0.000 1.257 114 S CA -0.510 57.671 58.200 -0.030 0.000 1.050 114 S CB 0.275 63.549 63.200 0.123 0.000 0.937 114 S HN 0.206 nan 8.310 nan 0.000 0.490 115 V N 4.855 124.550 119.914 -0.365 0.000 2.483 115 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 115 V C -0.688 175.034 176.094 -0.620 0.000 1.035 115 V CA -0.498 61.620 62.300 -0.303 0.000 0.896 115 V CB 0.776 32.461 31.823 -0.230 0.000 0.986 115 V HN 0.762 nan 8.190 nan 0.000 0.447 116 F N 3.996 123.906 119.950 -0.067 0.000 2.588 116 F HA 0.710 5.237 4.527 -0.000 0.000 0.314 116 F C -0.268 175.412 175.800 -0.201 0.000 1.069 116 F CA -0.709 57.188 58.000 -0.171 0.000 0.931 116 F CB 2.105 40.989 39.000 -0.193 0.000 1.260 116 F HN 0.306 nan 8.300 nan 0.000 0.465 117 I N 1.660 122.128 120.570 -0.169 0.000 2.582 117 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 117 I C -1.862 174.029 176.117 -0.377 0.000 1.066 117 I CA -0.598 60.651 61.300 -0.086 0.000 1.053 117 I CB 1.562 39.631 38.000 0.114 0.000 1.241 117 I HN 0.442 nan 8.210 nan 0.000 0.421 118 F N 8.047 128.036 119.950 0.066 0.000 2.493 118 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 118 F C -2.176 173.487 175.800 -0.227 0.000 1.126 118 F CA -2.010 55.940 58.000 -0.084 0.000 0.937 118 F CB 1.517 40.500 39.000 -0.029 0.000 1.146 118 F HN 0.231 nan 8.300 nan 0.000 0.442 119 P HA 0.284 nan 4.420 nan 0.000 0.276 119 P C -2.735 174.457 177.300 -0.181 0.000 1.252 119 P CA -1.765 61.039 63.100 -0.493 0.000 0.802 119 P CB 0.321 31.574 31.700 -0.745 0.000 1.035 120 P HA 0.077 nan 4.420 nan 0.000 0.271 120 P C 0.207 177.424 177.300 -0.138 0.000 1.218 120 P CA 0.079 63.044 63.100 -0.225 0.000 0.780 120 P CB 0.202 31.630 31.700 -0.453 0.000 0.901 121 S N 0.974 116.609 115.700 -0.107 0.000 2.564 121 S HA 0.024 4.494 4.470 -0.000 0.000 0.278 121 S C 0.888 175.457 174.600 -0.052 0.000 1.333 121 S CA -0.191 57.970 58.200 -0.065 0.000 1.048 121 S CB -0.061 63.102 63.200 -0.061 0.000 0.900 121 S HN 0.289 nan 8.310 nan 0.000 0.505 122 D N 2.277 122.665 120.400 -0.020 0.000 2.178 122 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 122 D C 1.756 178.049 176.300 -0.011 0.000 0.980 122 D CA 1.292 55.291 54.000 -0.001 0.000 0.842 122 D CB -0.002 40.806 40.800 0.014 0.000 0.948 122 D HN 0.806 nan 8.370 nan 0.000 0.472 123 E N 0.100 120.288 120.200 -0.020 0.000 2.150 123 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 123 E C 1.911 178.492 176.600 -0.032 0.000 0.985 123 E CA 0.663 57.050 56.400 -0.022 0.000 0.814 123 E CB 0.094 29.779 29.700 -0.025 0.000 0.752 123 E HN 0.303 nan 8.360 nan 0.000 0.466 124 Q N -0.067 119.704 119.800 -0.048 0.000 2.123 124 Q HA -0.147 4.192 4.340 -0.000 0.000 0.199 124 Q C 2.094 178.058 176.000 -0.059 0.000 0.966 124 Q CA 0.694 56.460 55.803 -0.062 0.000 0.845 124 Q CB 0.115 28.798 28.738 -0.092 0.000 0.907 124 Q HN 0.237 nan 8.270 nan 0.000 0.439 125 L N 1.288 122.478 121.223 -0.055 0.000 2.187 125 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 125 L C 2.202 179.069 176.870 -0.005 0.000 1.100 125 L CA 1.590 56.413 54.840 -0.029 0.000 0.765 125 L CB -0.537 41.526 42.059 0.006 0.000 0.904 125 L HN 0.108 nan 8.230 nan 0.000 0.437 126 K N -0.482 119.914 120.400 -0.007 0.000 2.063 126 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 126 K C 2.171 178.768 176.600 -0.005 0.000 1.048 126 K CA 1.681 57.968 56.287 -0.002 0.000 0.928 126 K CB -0.576 31.922 32.500 -0.004 0.000 0.713 126 K HN 0.529 nan 8.250 nan 0.000 0.442 127 S N -0.816 114.876 115.700 -0.014 0.000 2.481 127 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 127 S C 1.460 176.052 174.600 -0.013 0.000 0.996 127 S CA 1.065 59.256 58.200 -0.015 0.000 0.942 127 S CB 0.116 63.302 63.200 -0.023 0.000 0.768 127 S HN 0.461 nan 8.310 nan 0.000 0.520 128 G N 0.492 109.285 108.800 -0.012 0.000 2.184 128 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 128 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 128 G C 0.174 175.067 174.900 -0.012 0.000 0.995 128 G CA 0.103 45.200 45.100 -0.004 0.000 0.651 128 G HN 1.155 nan 8.290 nan 0.000 0.511 129 T N -1.912 112.621 114.554 -0.035 0.000 2.949 129 T HA 0.916 5.266 4.350 -0.000 0.000 0.287 129 T C -0.226 174.406 174.700 -0.113 0.000 1.034 129 T CA 0.067 62.133 62.100 -0.057 0.000 1.018 129 T CB 2.518 71.351 68.868 -0.060 0.000 1.135 129 T HN 1.839 nan 8.240 nan 0.000 0.532 130 A N 0.953 123.676 122.820 -0.162 0.000 2.442 130 A HA 0.664 4.984 4.320 -0.000 0.000 0.284 130 A C -0.466 176.945 177.584 -0.287 0.000 1.058 130 A CA -0.769 51.074 52.037 -0.322 0.000 0.738 130 A CB 1.324 19.999 19.000 -0.542 0.000 1.242 130 A HN 0.711 nan 8.150 nan 0.000 0.421 131 S N 1.236 116.778 115.700 -0.263 0.000 2.530 131 S HA 0.565 5.035 4.470 -0.000 0.000 0.322 131 S C -0.182 174.302 174.600 -0.192 0.000 1.085 131 S CA -0.451 57.629 58.200 -0.200 0.000 1.096 131 S CB 1.286 64.409 63.200 -0.129 0.000 0.988 131 S HN 0.654 nan 8.310 nan 0.000 0.466 132 V N 3.857 123.647 119.914 -0.208 0.000 2.481 132 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 132 V C -0.259 175.890 176.094 0.092 0.000 1.042 132 V CA -0.664 61.591 62.300 -0.075 0.000 0.928 132 V CB 1.589 33.327 31.823 -0.142 0.000 0.986 132 V HN 0.636 nan 8.190 nan 0.000 0.462 133 V N 3.369 123.484 119.914 0.334 0.000 2.444 133 V HA 0.340 4.459 4.120 -0.000 0.000 0.294 133 V C -0.212 176.242 176.094 0.599 0.000 1.022 133 V CA -0.495 62.066 62.300 0.436 0.000 0.850 133 V CB 1.592 33.578 31.823 0.272 0.000 0.992 133 V HN 1.017 nan 8.190 nan 0.000 0.426 134 c N 7.362 126.305 118.600 0.572 0.000 2.295 134 c HA 0.654 5.224 4.570 -0.000 0.000 0.331 134 c C -0.298 173.932 174.090 0.233 0.000 1.280 134 c CA -0.521 55.955 56.329 0.246 0.000 1.746 134 c CB 0.085 42.460 42.510 -0.226 0.000 2.328 134 c HN 0.886 nan 8.230 nan 0.000 0.521 135 L N 7.376 128.761 121.223 0.269 0.000 2.305 135 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 135 L C -1.381 175.634 176.870 0.241 0.000 1.013 135 L CA -0.326 54.692 54.840 0.298 0.000 0.819 135 L CB 1.316 43.645 42.059 0.451 0.000 1.227 135 L HN 0.635 nan 8.230 nan 0.000 0.417 136 L N 5.487 126.817 121.223 0.179 0.000 2.296 136 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 136 L C -0.174 176.896 176.870 0.333 0.000 1.023 136 L CA -0.034 54.888 54.840 0.137 0.000 0.812 136 L CB 1.373 43.364 42.059 -0.114 0.000 1.223 136 L HN 0.560 nan 8.230 nan 0.000 0.421 137 N N 2.159 121.068 118.700 0.349 0.000 2.314 137 N HA 0.358 5.098 4.740 -0.000 0.000 0.294 137 N C -0.951 174.750 175.510 0.318 0.000 1.029 137 N CA -0.677 52.570 53.050 0.329 0.000 0.845 137 N CB 1.027 39.705 38.487 0.319 0.000 1.321 137 N HN 0.517 nan 8.380 nan 0.000 0.481 138 N N 1.202 120.021 118.700 0.198 0.000 2.614 138 N HA -0.225 4.515 4.740 -0.000 0.000 0.276 138 N C -1.532 174.091 175.510 0.188 0.000 1.119 138 N CA 0.887 53.999 53.050 0.103 0.000 0.742 138 N CB -1.314 37.229 38.487 0.094 0.000 0.900 138 N HN 0.446 nan 8.380 nan 0.000 0.549 139 F N -1.185 118.824 119.950 0.099 0.000 2.599 139 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 139 F C -0.863 175.106 175.800 0.283 0.000 1.076 139 F CA -1.402 56.669 58.000 0.118 0.000 0.937 139 F CB 1.352 40.287 39.000 -0.108 0.000 1.282 139 F HN 0.026 nan 8.300 nan 0.000 0.460 140 Y N 2.806 123.342 120.300 0.394 0.000 2.504 140 Y HA 0.701 5.251 4.550 -0.000 0.000 0.344 140 Y C -2.979 173.206 175.900 0.474 0.000 1.023 140 Y CA -2.457 55.861 58.100 0.363 0.000 1.020 140 Y CB 2.790 41.350 38.460 0.167 0.000 1.282 140 Y HN 0.475 nan 8.280 nan 0.000 0.454 141 P HA 0.307 nan 4.420 nan 0.000 0.293 141 P C 0.037 177.287 177.300 -0.084 0.000 1.304 141 P CA -0.289 62.327 63.100 -0.806 0.000 0.767 141 P CB 0.910 32.195 31.700 -0.691 0.000 1.247 142 R N -0.043 120.224 120.500 -0.389 0.000 2.096 142 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 142 R C 0.117 176.411 176.300 -0.011 0.000 1.127 142 R CA 1.245 57.063 56.100 -0.469 0.000 0.968 142 R CB -0.612 29.089 30.300 -0.997 0.000 0.861 142 R HN 0.382 nan 8.270 nan 0.000 0.440 143 E N 0.869 121.047 120.200 -0.036 0.000 2.175 143 E HA 0.075 4.425 4.350 -0.000 0.000 0.247 143 E C -1.144 175.522 176.600 0.110 0.000 1.259 143 E CA 0.586 56.994 56.400 0.013 0.000 0.969 143 E CB 0.760 30.446 29.700 -0.023 0.000 1.051 143 E HN 0.398 nan 8.360 nan 0.000 0.448 144 A N 3.748 126.598 122.820 0.050 0.000 2.449 144 A HA 0.590 4.910 4.320 -0.000 0.000 0.302 144 A C -0.793 176.751 177.584 -0.067 0.000 1.048 144 A CA -0.897 51.123 52.037 -0.028 0.000 0.708 144 A CB 1.358 20.132 19.000 -0.376 0.000 1.274 144 A HN 0.347 nan 8.150 nan 0.000 0.410 145 K N 2.147 122.505 120.400 -0.070 0.000 2.339 145 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 145 K C -1.461 175.076 176.600 -0.105 0.000 0.986 145 K CA -0.348 55.901 56.287 -0.065 0.000 0.866 145 K CB 1.260 33.736 32.500 -0.040 0.000 1.103 145 K HN 0.466 nan 8.250 nan 0.000 0.441 146 V N 4.028 123.876 119.914 -0.109 0.000 2.483 146 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 146 V C -0.547 175.463 176.094 -0.140 0.000 1.035 146 V CA -0.755 61.442 62.300 -0.171 0.000 0.896 146 V CB 1.424 33.126 31.823 -0.203 0.000 0.986 146 V HN 0.808 nan 8.190 nan 0.000 0.447 147 Q N 2.487 122.172 119.800 -0.191 0.000 2.305 147 Q HA 0.443 4.783 4.340 -0.000 0.000 0.271 147 Q C -1.866 174.055 176.000 -0.132 0.000 1.046 147 Q CA -0.509 55.241 55.803 -0.088 0.000 0.798 147 Q CB 2.011 30.728 28.738 -0.034 0.000 1.286 147 Q HN 0.729 nan 8.270 nan 0.000 0.435 148 W N 2.510 123.821 121.300 0.019 0.000 2.381 148 W HA 0.500 5.160 4.660 -0.000 0.000 0.329 148 W C -0.275 176.247 176.519 0.006 0.000 1.157 148 W CA -0.344 57.022 57.345 0.034 0.000 1.240 148 W CB 1.218 30.715 29.460 0.061 0.000 1.199 148 W HN 0.341 nan 8.180 nan 0.000 0.579 149 K N 1.820 122.389 120.400 0.281 0.000 2.579 149 K HA 0.415 4.734 4.320 -0.000 0.000 0.250 149 K C -1.424 175.197 176.600 0.035 0.000 0.952 149 K CA -0.515 55.835 56.287 0.105 0.000 0.857 149 K CB 1.549 34.066 32.500 0.028 0.000 1.123 149 K HN 0.192 nan 8.250 nan 0.000 0.433 150 V N 4.001 123.863 119.914 -0.088 0.000 2.318 150 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 150 V C -0.237 175.646 176.094 -0.351 0.000 1.030 150 V CA -0.680 61.407 62.300 -0.355 0.000 0.844 150 V CB 0.911 32.464 31.823 -0.451 0.000 1.015 150 V HN 0.862 nan 8.190 nan 0.000 0.460 151 D N 4.449 124.661 120.400 -0.312 0.000 2.697 151 D HA -0.200 4.439 4.640 -0.000 0.000 0.238 151 D C 0.680 176.909 176.300 -0.119 0.000 1.152 151 D CA 0.994 54.883 54.000 -0.185 0.000 0.666 151 D CB -0.855 39.870 40.800 -0.126 0.000 1.037 151 D HN 0.970 nan 8.370 nan 0.000 0.423 152 N N -2.306 116.335 118.700 -0.099 0.000 2.708 152 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 152 N C -0.295 175.183 175.510 -0.053 0.000 1.097 152 N CA 1.311 54.324 53.050 -0.061 0.000 0.710 152 N CB -0.787 37.671 38.487 -0.048 0.000 1.032 152 N HN 0.587 nan 8.380 nan 0.000 0.551 153 A N 0.124 122.902 122.820 -0.069 0.000 2.318 153 A HA 0.687 5.007 4.320 -0.000 0.000 0.317 153 A C 0.683 178.252 177.584 -0.024 0.000 1.159 153 A CA -0.972 51.033 52.037 -0.054 0.000 0.799 153 A CB 0.693 19.641 19.000 -0.088 0.000 1.194 153 A HN 0.417 nan 8.150 nan 0.000 0.479 154 L N 0.334 121.556 121.223 -0.001 0.000 2.456 154 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 154 L C -0.215 176.678 176.870 0.039 0.000 1.258 154 L CA -0.287 54.571 54.840 0.030 0.000 0.823 154 L CB 0.233 42.306 42.059 0.024 0.000 1.100 154 L HN 0.588 nan 8.230 nan 0.000 0.531 155 Q N 0.350 120.196 119.800 0.076 0.000 2.451 155 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 155 Q C -1.441 174.599 176.000 0.066 0.000 1.099 155 Q CA -0.679 55.167 55.803 0.072 0.000 0.806 155 Q CB 2.310 31.118 28.738 0.116 0.000 1.419 155 Q HN 0.864 nan 8.270 nan 0.000 0.427 156 S N -0.820 114.906 115.700 0.044 0.000 2.557 156 S HA 0.527 4.997 4.470 -0.000 0.000 0.291 156 S C 0.494 175.113 174.600 0.033 0.000 1.116 156 S CA -0.397 57.825 58.200 0.038 0.000 0.992 156 S CB 1.616 64.831 63.200 0.025 0.000 1.028 156 S HN 0.889 nan 8.310 nan 0.000 0.484 157 G N 2.660 111.483 108.800 0.038 0.000 2.483 157 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.309 157 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.309 157 G C 0.279 175.190 174.900 0.018 0.000 0.908 157 G CA 1.118 46.237 45.100 0.031 0.000 0.943 157 G HN 1.001 nan 8.290 nan 0.000 0.511 158 N N -1.754 116.952 118.700 0.010 0.000 2.291 158 N HA 0.334 5.074 4.740 -0.000 0.000 0.244 158 N C 0.164 175.644 175.510 -0.051 0.000 1.216 158 N CA 0.041 53.079 53.050 -0.020 0.000 0.879 158 N CB 0.849 39.318 38.487 -0.030 0.000 1.167 158 N HN 0.411 nan 8.380 nan 0.000 0.515 159 S N -0.470 115.228 115.700 -0.004 0.000 2.536 159 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 159 S C -1.313 173.335 174.600 0.080 0.000 1.134 159 S CA -0.808 57.402 58.200 0.018 0.000 0.897 159 S CB 2.289 65.536 63.200 0.079 0.000 1.094 159 S HN 0.187 nan 8.310 nan 0.000 0.473 160 Q N 0.846 120.699 119.800 0.089 0.000 2.375 160 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 160 Q C -1.155 174.913 176.000 0.114 0.000 1.074 160 Q CA -0.663 55.191 55.803 0.086 0.000 0.808 160 Q CB 2.665 31.435 28.738 0.052 0.000 1.327 160 Q HN 0.739 nan 8.270 nan 0.000 0.441 161 E N 0.726 120.986 120.200 0.099 0.000 2.191 161 E HA 0.465 4.815 4.350 -0.000 0.000 0.274 161 E C -1.168 175.481 176.600 0.081 0.000 0.948 161 E CA -0.404 56.057 56.400 0.100 0.000 0.802 161 E CB 2.096 31.848 29.700 0.086 0.000 1.137 161 E HN 0.245 nan 8.360 nan 0.000 0.397 162 S N 1.733 117.485 115.700 0.087 0.000 2.532 162 S HA 0.476 4.946 4.470 -0.000 0.000 0.299 162 S C -1.158 173.495 174.600 0.089 0.000 1.105 162 S CA -0.663 57.583 58.200 0.076 0.000 1.018 162 S CB 1.071 64.311 63.200 0.066 0.000 1.021 162 S HN 0.243 nan 8.310 nan 0.000 0.483 163 V N 4.084 124.047 119.914 0.082 0.000 2.448 163 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 163 V C 0.612 176.764 176.094 0.097 0.000 1.025 163 V CA -0.820 61.536 62.300 0.093 0.000 0.859 163 V CB 1.532 33.388 31.823 0.055 0.000 0.988 163 V HN 0.911 nan 8.190 nan 0.000 0.431 164 T N 3.548 118.165 114.554 0.105 0.000 2.908 164 T HA 0.071 4.421 4.350 -0.000 0.000 0.325 164 T C 0.174 174.958 174.700 0.140 0.000 1.092 164 T CA 0.442 62.599 62.100 0.095 0.000 1.125 164 T CB 0.467 69.369 68.868 0.057 0.000 1.016 164 T HN 0.809 nan 8.240 nan 0.000 0.550 165 E N 1.277 121.544 120.200 0.112 0.000 2.313 165 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 165 E C -0.027 176.507 176.600 -0.110 0.000 1.038 165 E CA -0.382 56.097 56.400 0.132 0.000 0.863 165 E CB 0.700 30.540 29.700 0.234 0.000 1.060 165 E HN 0.503 nan 8.360 nan 0.000 0.402 166 Q N 2.278 121.786 119.800 -0.486 0.000 2.304 166 Q HA -0.117 4.223 4.340 -0.000 0.000 0.315 166 Q C -0.673 174.919 176.000 -0.680 0.000 1.075 166 Q CA 0.324 55.518 55.803 -1.015 0.000 0.988 166 Q CB 0.404 28.272 28.738 -1.449 0.000 1.146 166 Q HN 0.524 nan 8.270 nan 0.000 0.383 167 D N 0.947 121.061 120.400 -0.476 0.000 2.399 167 D HA -0.019 4.620 4.640 -0.000 0.000 0.241 167 D C 0.726 176.937 176.300 -0.149 0.000 1.133 167 D CA 0.584 54.448 54.000 -0.227 0.000 0.890 167 D CB 0.933 41.622 40.800 -0.186 0.000 1.201 167 D HN 0.563 nan 8.370 nan 0.000 0.432 168 S N 2.581 118.268 115.700 -0.022 0.000 2.436 168 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 168 S C 1.447 176.054 174.600 0.011 0.000 1.014 168 S CA 0.433 58.662 58.200 0.048 0.000 0.950 168 S CB 0.062 63.315 63.200 0.088 0.000 0.784 168 S HN 0.421 nan 8.310 nan 0.000 0.504 169 K N 1.451 121.840 120.400 -0.018 0.000 2.054 169 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 169 K C 1.571 178.143 176.600 -0.047 0.000 1.031 169 K CA 1.447 57.721 56.287 -0.021 0.000 0.952 169 K CB -0.226 32.264 32.500 -0.016 0.000 0.775 169 K HN 0.511 nan 8.250 nan 0.000 0.447 170 D N -0.934 119.424 120.400 -0.070 0.000 2.360 170 D HA 0.036 4.676 4.640 -0.000 0.000 0.210 170 D C 0.025 176.238 176.300 -0.146 0.000 1.047 170 D CA 0.153 54.101 54.000 -0.087 0.000 0.854 170 D CB 0.501 41.263 40.800 -0.064 0.000 0.936 170 D HN -0.019 nan 8.370 nan 0.000 0.514 171 S N -1.089 114.496 115.700 -0.191 0.000 3.482 171 S HA -0.178 4.292 4.470 -0.000 0.000 0.294 171 S C 0.540 174.915 174.600 -0.375 0.000 1.244 171 S CA 0.904 58.924 58.200 -0.299 0.000 0.911 171 S CB -2.701 60.342 63.200 -0.262 0.000 1.070 171 S HN 0.845 nan 8.310 nan 0.000 0.614 172 T N -1.019 113.351 114.554 -0.306 0.000 2.847 172 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 172 T C -0.092 174.288 174.700 -0.533 0.000 0.984 172 T CA -0.484 61.450 62.100 -0.277 0.000 0.988 172 T CB 0.843 69.637 68.868 -0.123 0.000 1.040 172 T HN 0.212 nan 8.240 nan 0.000 0.528 173 Y N -0.696 119.342 120.300 -0.437 0.000 2.567 173 Y HA 0.645 5.195 4.550 -0.000 0.000 0.333 173 Y C 0.628 176.111 175.900 -0.695 0.000 1.106 173 Y CA -0.846 56.889 58.100 -0.608 0.000 1.157 173 Y CB 2.417 40.376 38.460 -0.835 0.000 1.277 173 Y HN 0.774 nan 8.280 nan 0.000 0.490 174 S N 1.354 116.957 115.700 -0.162 0.000 2.595 174 S HA 0.751 5.221 4.470 -0.000 0.000 0.281 174 S C -1.817 172.922 174.600 0.232 0.000 1.117 174 S CA -0.817 57.438 58.200 0.092 0.000 0.873 174 S CB 2.157 65.415 63.200 0.097 0.000 1.108 174 S HN 0.568 nan 8.310 nan 0.000 0.477 175 L N 1.980 123.414 121.223 0.352 0.000 2.513 175 L HA 0.715 5.055 4.340 -0.000 0.000 0.261 175 L C -1.150 175.837 176.870 0.193 0.000 0.945 175 L CA -0.196 54.807 54.840 0.272 0.000 0.848 175 L CB 1.985 44.252 42.059 0.346 0.000 1.334 175 L HN 0.797 nan 8.230 nan 0.000 0.407 176 S N 2.387 118.179 115.700 0.153 0.000 2.473 176 S HA 0.676 5.145 4.470 -0.000 0.000 0.307 176 S C -0.800 173.898 174.600 0.165 0.000 1.094 176 S CA -0.518 57.775 58.200 0.156 0.000 1.070 176 S CB 1.856 65.133 63.200 0.128 0.000 1.019 176 S HN 0.614 nan 8.310 nan 0.000 0.480 177 S N 2.273 118.104 115.700 0.218 0.000 2.449 177 S HA 0.658 5.128 4.470 -0.000 0.000 0.310 177 S C -0.774 174.096 174.600 0.451 0.000 1.096 177 S CA -0.473 57.915 58.200 0.314 0.000 1.095 177 S CB 0.812 64.200 63.200 0.312 0.000 1.007 177 S HN 0.822 nan 8.310 nan 0.000 0.474 178 T N 5.401 120.137 114.554 0.303 0.000 2.893 178 T HA 0.322 4.671 4.350 -0.000 0.000 0.324 178 T C -0.615 174.063 174.700 -0.037 0.000 1.082 178 T CA -0.405 61.785 62.100 0.151 0.000 0.983 178 T CB 0.589 69.499 68.868 0.070 0.000 1.005 178 T HN 0.480 nan 8.240 nan 0.000 0.475 179 L N 4.693 125.710 121.223 -0.343 0.000 2.283 179 L HA 0.426 4.766 4.340 -0.000 0.000 0.287 179 L C -0.032 176.616 176.870 -0.369 0.000 1.073 179 L CA 0.329 54.778 54.840 -0.652 0.000 0.822 179 L CB 0.200 41.325 42.059 -1.556 0.000 1.186 179 L HN 0.544 nan 8.230 nan 0.000 0.436 180 T N 6.348 120.768 114.554 -0.223 0.000 2.795 180 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 180 T C -0.140 174.495 174.700 -0.108 0.000 0.980 180 T CA -0.453 61.560 62.100 -0.146 0.000 1.012 180 T CB 1.020 69.834 68.868 -0.091 0.000 0.936 180 T HN 0.454 nan 8.240 nan 0.000 0.457 181 L N 1.370 122.540 121.223 -0.088 0.000 2.397 181 L HA 0.641 4.981 4.340 -0.000 0.000 0.251 181 L C 0.361 177.228 176.870 -0.006 0.000 1.064 181 L CA -1.323 53.507 54.840 -0.016 0.000 0.859 181 L CB 2.152 44.245 42.059 0.056 0.000 1.468 181 L HN 0.717 nan 8.230 nan 0.000 0.411 182 S N -0.931 114.792 115.700 0.039 0.000 2.617 182 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 182 S C 0.669 175.320 174.600 0.086 0.000 1.292 182 S CA -0.586 57.639 58.200 0.042 0.000 1.010 182 S CB 1.648 64.875 63.200 0.045 0.000 0.944 182 S HN 0.708 nan 8.310 nan 0.000 0.536 183 K N 0.790 121.232 120.400 0.069 0.000 2.057 183 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 183 K C 2.151 178.847 176.600 0.159 0.000 1.049 183 K CA 1.451 57.808 56.287 0.117 0.000 0.931 183 K CB -0.901 31.642 32.500 0.072 0.000 0.714 183 K HN 0.796 nan 8.250 nan 0.000 0.440 184 A N 1.080 123.962 122.820 0.102 0.000 1.873 184 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 184 A C 1.838 179.479 177.584 0.095 0.000 1.186 184 A CA 2.085 54.170 52.037 0.080 0.000 0.616 184 A CB -0.701 18.329 19.000 0.050 0.000 0.823 184 A HN 0.498 nan 8.150 nan 0.000 0.442 185 D N -2.328 118.147 120.400 0.125 0.000 2.144 185 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 185 D C 1.708 178.172 176.300 0.274 0.000 0.978 185 D CA 1.327 55.426 54.000 0.167 0.000 0.833 185 D CB -0.191 40.705 40.800 0.159 0.000 0.961 185 D HN 0.571 nan 8.370 nan 0.000 0.470 186 Y N 0.987 121.381 120.300 0.157 0.000 2.224 186 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 186 Y C 1.729 177.764 175.900 0.226 0.000 1.146 186 Y CA 1.126 59.356 58.100 0.218 0.000 1.182 186 Y CB 0.202 38.702 38.460 0.066 0.000 0.983 186 Y HN -0.089 nan 8.280 nan 0.000 0.524 187 E N 0.283 120.530 120.200 0.078 0.000 2.511 187 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 187 E C 0.987 177.535 176.600 -0.087 0.000 1.066 187 E CA 0.460 56.837 56.400 -0.038 0.000 0.871 187 E CB 0.215 29.943 29.700 0.046 0.000 0.863 187 E HN 0.214 nan 8.360 nan 0.000 0.520 188 K N 0.067 120.395 120.400 -0.120 0.000 2.399 188 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 188 K C -0.891 175.355 176.600 -0.590 0.000 1.023 188 K CA 0.098 56.203 56.287 -0.303 0.000 1.127 188 K CB 0.121 32.429 32.500 -0.320 0.000 0.856 188 K HN 0.036 nan 8.250 nan 0.000 0.514 189 H N -1.498 117.502 119.070 -0.117 0.000 2.961 189 H HA 0.266 4.822 4.556 -0.000 0.000 0.371 189 H C 0.307 175.485 175.328 -0.250 0.000 1.190 189 H CA -0.812 55.110 56.048 -0.211 0.000 1.138 189 H CB 1.929 31.500 29.762 -0.319 0.000 1.816 189 H HN -0.078 nan 8.280 nan 0.000 0.551 190 K N 0.505 120.818 120.400 -0.146 0.000 2.306 190 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 190 K C -0.312 176.156 176.600 -0.220 0.000 1.083 190 K CA 0.406 56.611 56.287 -0.137 0.000 0.959 190 K CB 0.621 33.068 32.500 -0.087 0.000 0.994 190 K HN 0.176 nan 8.250 nan 0.000 0.492 191 V N 2.904 122.624 119.914 -0.323 0.000 2.383 191 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 191 V C -1.278 174.480 176.094 -0.560 0.000 1.036 191 V CA -0.573 61.528 62.300 -0.331 0.000 0.889 191 V CB 0.295 31.997 31.823 -0.201 0.000 0.985 191 V HN 0.140 nan 8.190 nan 0.000 0.459 192 Y N 2.953 122.996 120.300 -0.427 0.000 2.393 192 Y HA 0.779 5.329 4.550 -0.000 0.000 0.341 192 Y C 0.286 176.130 175.900 -0.094 0.000 0.988 192 Y CA -0.518 57.410 58.100 -0.287 0.000 1.078 192 Y CB 2.198 40.371 38.460 -0.478 0.000 1.203 192 Y HN 0.703 nan 8.280 nan 0.000 0.453 193 A N 1.679 124.661 122.820 0.271 0.000 2.517 193 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 193 A C -1.228 176.429 177.584 0.122 0.000 1.050 193 A CA -0.823 51.318 52.037 0.174 0.000 0.694 193 A CB 0.294 19.320 19.000 0.044 0.000 1.277 193 A HN 0.955 nan 8.150 nan 0.000 0.400 194 c N 0.626 119.132 118.600 -0.157 0.000 2.351 194 c HA 0.855 5.425 4.570 -0.000 0.000 0.326 194 c C -0.200 173.705 174.090 -0.309 0.000 1.272 194 c CA -0.630 55.381 56.329 -0.531 0.000 1.650 194 c CB 0.657 42.480 42.510 -1.146 0.000 2.257 194 c HN 0.951 nan 8.230 nan 0.000 0.505 195 E N 2.375 122.411 120.200 -0.272 0.000 2.114 195 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 195 E C -1.080 175.409 176.600 -0.185 0.000 0.896 195 E CA -0.337 55.958 56.400 -0.174 0.000 0.750 195 E CB 1.380 31.012 29.700 -0.112 0.000 1.121 195 E HN 0.728 nan 8.360 nan 0.000 0.413 196 V N 4.248 124.057 119.914 -0.174 0.000 2.432 196 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 196 V C -0.063 175.959 176.094 -0.119 0.000 1.043 196 V CA -0.338 61.856 62.300 -0.176 0.000 0.925 196 V CB 1.530 33.232 31.823 -0.202 0.000 0.985 196 V HN 0.687 nan 8.190 nan 0.000 0.466 197 T N 4.496 118.989 114.554 -0.101 0.000 2.791 197 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 197 T C -0.830 173.873 174.700 0.005 0.000 0.999 197 T CA -0.422 61.648 62.100 -0.050 0.000 0.952 197 T CB 0.812 69.651 68.868 -0.048 0.000 0.938 197 T HN 0.779 nan 8.240 nan 0.000 0.444 198 H N 0.970 119.970 119.070 -0.116 0.000 2.961 198 H HA 0.344 4.900 4.556 -0.000 0.000 0.371 198 H C 0.809 176.103 175.328 -0.058 0.000 1.190 198 H CA -0.769 55.212 56.048 -0.111 0.000 1.138 198 H CB 2.084 31.753 29.762 -0.156 0.000 1.816 198 H HN 0.535 nan 8.280 nan 0.000 0.551 199 Q N 2.189 121.619 119.800 -0.618 0.000 2.234 199 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 199 Q C 1.353 177.166 176.000 -0.313 0.000 0.980 199 Q CA 1.882 57.433 55.803 -0.421 0.000 0.869 199 Q CB -0.162 28.332 28.738 -0.407 0.000 0.912 199 Q HN 0.911 nan 8.270 nan 0.000 0.436 200 G N 1.780 110.347 108.800 -0.388 0.000 2.556 200 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 200 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 200 G C 0.776 175.689 174.900 0.021 0.000 1.258 200 G CA 0.622 45.711 45.100 -0.019 0.000 0.811 200 G HN 0.394 nan 8.290 nan 0.000 0.557 201 L N 1.084 122.342 121.223 0.057 0.000 2.467 201 L HA 0.331 4.671 4.340 -0.000 0.000 0.270 201 L C 1.365 178.232 176.870 -0.006 0.000 1.205 201 L CA 0.699 55.553 54.840 0.023 0.000 0.828 201 L CB 0.557 42.626 42.059 0.016 0.000 1.101 201 L HN 0.312 nan 8.230 nan 0.000 0.479 202 S N 0.970 116.664 115.700 -0.010 0.000 2.388 202 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 202 S C 1.061 175.649 174.600 -0.021 0.000 1.034 202 S CA 0.453 58.643 58.200 -0.017 0.000 0.963 202 S CB -0.105 63.087 63.200 -0.013 0.000 0.827 202 S HN 0.743 nan 8.310 nan 0.000 0.481 203 S N 3.086 118.773 115.700 -0.021 0.000 2.448 203 S HA 0.509 4.979 4.470 -0.000 0.000 0.320 203 S C -2.974 171.607 174.600 -0.033 0.000 1.071 203 S CA -1.859 56.325 58.200 -0.026 0.000 1.113 203 S CB 0.243 63.428 63.200 -0.025 0.000 0.972 203 S HN 0.043 nan 8.310 nan 0.000 0.465 204 P HA -0.060 nan 4.420 nan 0.000 0.251 204 P C -0.415 176.851 177.300 -0.056 0.000 1.154 204 P CA 0.270 63.342 63.100 -0.046 0.000 0.805 204 P CB 0.106 31.778 31.700 -0.046 0.000 0.759 205 V N 4.993 124.867 119.914 -0.067 0.000 2.686 205 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 205 V C 0.116 176.154 176.094 -0.094 0.000 1.055 205 V CA 0.541 62.794 62.300 -0.077 0.000 1.050 205 V CB 0.949 32.720 31.823 -0.087 0.000 0.984 205 V HN 0.513 nan 8.190 nan 0.000 0.482 206 T N 6.421 120.925 114.554 -0.084 0.000 2.841 206 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 206 T C -0.866 173.788 174.700 -0.076 0.000 1.000 206 T CA -0.685 61.364 62.100 -0.085 0.000 0.977 206 T CB 1.656 70.486 68.868 -0.063 0.000 0.979 206 T HN 0.639 nan 8.240 nan 0.000 0.446 207 K N 1.719 122.074 120.400 -0.075 0.000 2.378 207 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 207 K C -0.923 175.699 176.600 0.036 0.000 0.931 207 K CA -0.467 55.795 56.287 -0.041 0.000 0.794 207 K CB 1.527 33.978 32.500 -0.082 0.000 1.181 207 K HN 0.822 nan 8.250 nan 0.000 0.425 208 S N 1.638 117.395 115.700 0.095 0.000 2.596 208 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 208 S C -1.250 173.514 174.600 0.274 0.000 1.155 208 S CA -0.988 57.312 58.200 0.166 0.000 0.827 208 S CB 0.847 64.080 63.200 0.055 0.000 1.130 208 S HN 0.548 nan 8.310 nan 0.000 0.467 209 F N -0.878 119.150 119.950 0.131 0.000 2.686 209 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 209 F C -1.724 174.172 175.800 0.159 0.000 1.128 209 F CA -0.984 57.092 58.000 0.126 0.000 0.946 209 F CB 1.172 40.251 39.000 0.132 0.000 1.336 209 F HN 0.523 nan 8.300 nan 0.000 0.457 210 N N 1.694 120.523 118.700 0.214 0.000 2.314 210 N HA 0.396 5.136 4.740 -0.000 0.000 0.294 210 N C -0.908 174.758 175.510 0.260 0.000 1.029 210 N CA -0.889 52.224 53.050 0.106 0.000 0.845 210 N CB 2.369 40.896 38.487 0.066 0.000 1.321 210 N HN 0.878 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.631 120.500 0.218 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.246 56.100 0.244 0.000 0.921 211 R CB 0.000 30.413 30.300 0.189 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535