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_K 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 0.000 176.288 176.300 -0.020 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 I N 1.704 122.256 120.570 -0.030 0.000 2.352 2 I HA 0.246 4.416 4.170 0.000 0.000 0.290 2 I C 0.198 176.294 176.117 -0.034 0.000 1.036 2 I CA -0.050 61.235 61.300 -0.024 0.000 1.336 2 I CB 1.009 38.993 38.000 -0.025 0.000 1.407 2 I HN 0.180 nan 8.210 nan 0.000 0.497 3 Q N 6.031 125.821 119.800 -0.016 0.000 2.331 3 Q HA 0.484 4.824 4.340 0.000 0.000 0.257 3 Q C -1.023 174.979 176.000 0.002 0.000 0.957 3 Q CA -0.371 55.426 55.803 -0.010 0.000 0.923 3 Q CB 0.972 29.711 28.738 0.001 0.000 1.212 3 Q HN 0.388 nan 8.270 nan 0.000 0.443 4 M N 2.608 122.206 119.600 -0.004 0.000 2.157 4 M HA 0.332 4.812 4.480 0.000 0.000 0.354 4 M C -0.702 175.621 176.300 0.038 0.000 1.170 4 M CA -0.155 55.148 55.300 0.004 0.000 1.060 4 M CB 1.080 33.653 32.600 -0.046 0.000 1.615 4 M HN 0.452 nan 8.290 nan 0.000 0.460 5 T N 3.558 118.148 114.554 0.060 0.000 2.842 5 T HA 0.415 4.765 4.350 0.000 0.000 0.308 5 T C 0.069 174.830 174.700 0.102 0.000 1.041 5 T CA -0.622 61.522 62.100 0.074 0.000 0.964 5 T CB 1.017 69.923 68.868 0.063 0.000 0.972 5 T HN 0.491 nan 8.240 nan 0.000 0.460 6 Q N 1.747 121.616 119.800 0.115 0.000 2.259 6 Q HA 0.594 4.934 4.340 0.000 0.000 0.249 6 Q C -0.226 175.851 176.000 0.128 0.000 0.914 6 Q CA -0.456 55.440 55.803 0.154 0.000 0.904 6 Q CB 1.345 30.189 28.738 0.177 0.000 1.213 6 Q HN 0.624 nan 8.270 nan 0.000 0.428 7 S N 2.571 118.352 115.700 0.135 0.000 2.547 7 S HA 0.636 5.106 4.470 0.000 0.000 0.281 7 S C -2.614 172.042 174.600 0.094 0.000 1.118 7 S CA -1.612 56.647 58.200 0.099 0.000 0.947 7 S CB 1.232 64.480 63.200 0.080 0.000 1.053 7 S HN 0.301 nan 8.310 nan 0.000 0.482 8 P HA 0.441 nan 4.420 nan 0.000 0.297 8 P C 0.260 177.603 177.300 0.073 0.000 1.303 8 P CA -0.463 62.676 63.100 0.064 0.000 0.753 8 P CB 0.469 32.200 31.700 0.052 0.000 1.281 9 S N -1.542 114.197 115.700 0.064 0.000 2.371 9 S HA 0.049 4.519 4.470 0.000 0.000 0.219 9 S C 1.048 175.687 174.600 0.065 0.000 1.040 9 S CA 0.813 59.051 58.200 0.064 0.000 0.958 9 S CB -0.460 62.774 63.200 0.057 0.000 0.860 9 S HN 0.709 nan 8.310 nan 0.000 0.487 10 S N 0.448 116.188 115.700 0.067 0.000 2.751 10 S HA 0.832 5.302 4.470 0.000 0.000 0.310 10 S C -1.222 173.425 174.600 0.079 0.000 1.128 10 S CA -0.735 57.513 58.200 0.080 0.000 0.931 10 S CB 1.851 65.101 63.200 0.083 0.000 1.177 10 S HN 0.345 nan 8.310 nan 0.000 0.530 11 L N 0.813 122.093 121.223 0.095 0.000 2.830 11 L HA 0.598 4.938 4.340 0.000 0.000 0.259 11 L C -1.264 175.671 176.870 0.107 0.000 0.926 11 L CA 0.125 55.015 54.840 0.083 0.000 0.993 11 L CB 1.378 43.474 42.059 0.061 0.000 1.589 11 L HN 1.131 nan 8.230 nan 0.000 0.460 12 S N 3.461 119.219 115.700 0.097 0.000 2.500 12 S HA 1.059 5.529 4.470 0.000 0.000 0.301 12 S C -0.527 174.118 174.600 0.075 0.000 1.092 12 S CA 0.080 58.347 58.200 0.113 0.000 1.030 12 S CB 1.904 65.189 63.200 0.142 0.000 1.031 12 S HN 1.739 nan 8.310 nan 0.000 0.483 13 A N 2.141 124.999 122.820 0.063 0.000 2.566 13 A HA 0.871 5.191 4.320 0.000 0.000 0.292 13 A C -0.104 177.489 177.584 0.016 0.000 1.112 13 A CA -0.867 51.187 52.037 0.028 0.000 0.707 13 A CB 1.275 20.276 19.000 0.002 0.000 1.302 13 A HN 0.848 nan 8.150 nan 0.000 0.409 14 S N -0.630 115.068 115.700 -0.004 0.000 2.645 14 S HA 0.441 4.911 4.470 0.000 0.000 0.266 14 S C 0.189 174.768 174.600 -0.034 0.000 1.258 14 S CA -0.526 57.659 58.200 -0.024 0.000 0.990 14 S CB 1.033 64.219 63.200 -0.024 0.000 0.967 14 S HN 0.706 nan 8.310 nan 0.000 0.556 15 V N 1.836 121.723 119.914 -0.046 0.000 2.485 15 V HA 0.443 4.563 4.120 0.000 0.000 0.287 15 V C 1.405 177.473 176.094 -0.043 0.000 1.022 15 V CA 1.138 63.411 62.300 -0.045 0.000 1.067 15 V CB -0.370 31.423 31.823 -0.050 0.000 0.967 15 V HN 1.258 nan 8.190 nan 0.000 0.479 16 G N 3.934 112.705 108.800 -0.049 0.000 2.213 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 16 G C -0.041 174.824 174.900 -0.058 0.000 0.991 16 G CA 0.031 45.100 45.100 -0.053 0.000 0.629 16 G HN 0.674 nan 8.290 nan 0.000 0.517 17 D N 0.052 120.419 120.400 -0.054 0.000 2.360 17 D HA 0.510 5.150 4.640 0.000 0.000 0.242 17 D C 0.857 177.112 176.300 -0.075 0.000 1.184 17 D CA -0.058 53.909 54.000 -0.054 0.000 0.930 17 D CB 0.410 41.186 40.800 -0.040 0.000 1.161 17 D HN 0.322 nan 8.370 nan 0.000 0.447 18 R N 0.487 120.943 120.500 -0.073 0.000 2.265 18 R HA 0.479 4.819 4.340 0.000 0.000 0.319 18 R C -1.292 174.951 176.300 -0.095 0.000 1.006 18 R CA -0.541 55.503 56.100 -0.093 0.000 0.880 18 R CB 0.652 30.904 30.300 -0.079 0.000 1.077 18 R HN 0.150 nan 8.270 nan 0.000 0.454 19 V N 3.375 123.211 119.914 -0.130 0.000 2.555 19 V HA 0.421 4.541 4.120 0.000 0.000 0.302 19 V C -0.537 175.462 176.094 -0.157 0.000 1.038 19 V CA -0.539 61.681 62.300 -0.133 0.000 0.887 19 V CB 2.275 34.001 31.823 -0.161 0.000 0.991 19 V HN 0.860 nan 8.190 nan 0.000 0.434 20 T N 5.315 119.793 114.554 -0.125 0.000 2.906 20 T HA 0.643 4.993 4.350 0.000 0.000 0.302 20 T C -0.562 174.074 174.700 -0.108 0.000 1.002 20 T CA -0.204 61.820 62.100 -0.127 0.000 0.988 20 T CB 0.999 69.817 68.868 -0.083 0.000 0.972 20 T HN 0.342 nan 8.240 nan 0.000 0.447 21 I N 3.669 124.142 120.570 -0.161 0.000 2.378 21 I HA 0.434 4.604 4.170 0.000 0.000 0.291 21 I C 0.708 176.824 176.117 -0.002 0.000 0.992 21 I CA -0.671 60.580 61.300 -0.080 0.000 1.154 21 I CB 1.823 39.749 38.000 -0.124 0.000 1.315 21 I HN 0.702 nan 8.210 nan 0.000 0.448 22 T N 2.197 116.829 114.554 0.130 0.000 2.925 22 T HA 0.559 4.909 4.350 0.000 0.000 0.285 22 T C -0.691 174.218 174.700 0.348 0.000 1.021 22 T CA -0.765 61.467 62.100 0.220 0.000 1.042 22 T CB 1.794 70.739 68.868 0.128 0.000 1.037 22 T HN 0.687 nan 8.240 nan 0.000 0.481 23 c N 3.618 122.465 118.600 0.412 0.000 2.522 23 c HA 0.675 5.245 4.570 0.000 0.000 0.344 23 c C -0.334 173.930 174.090 0.290 0.000 1.104 23 c CA -0.695 55.828 56.329 0.325 0.000 1.317 23 c CB 0.187 42.852 42.510 0.258 0.000 1.896 23 c HN 1.158 nan 8.230 nan 0.000 0.443 24 R N 4.495 125.110 120.500 0.190 0.000 2.255 24 R HA 0.691 5.031 4.340 0.000 0.000 0.326 24 R C 0.011 176.397 176.300 0.142 0.000 0.986 24 R CA -0.030 56.165 56.100 0.158 0.000 0.847 24 R CB 1.280 31.639 30.300 0.099 0.000 1.111 24 R HN 0.919 nan 8.270 nan 0.000 0.452 25 A N 2.518 125.451 122.820 0.187 0.000 2.316 25 A HA 0.221 4.541 4.320 0.000 0.000 0.284 25 A C 1.146 178.781 177.584 0.085 0.000 1.115 25 A CA -0.189 51.932 52.037 0.140 0.000 0.812 25 A CB 1.098 20.236 19.000 0.231 0.000 1.064 25 A HN 0.984 nan 8.150 nan 0.000 0.489 26 S N 1.118 116.850 115.700 0.053 0.000 2.355 26 S HA -0.070 4.400 4.470 0.000 0.000 0.222 26 S C 0.747 175.369 174.600 0.036 0.000 1.031 26 S CA 1.259 59.481 58.200 0.037 0.000 0.993 26 S CB -0.397 62.816 63.200 0.023 0.000 0.859 26 S HN 0.961 nan 8.310 nan 0.000 0.453 27 Q N 1.003 120.827 119.800 0.040 0.000 2.456 27 Q HA 0.553 4.893 4.340 0.000 0.000 0.283 27 Q C -0.946 175.087 176.000 0.055 0.000 1.084 27 Q CA -0.830 54.997 55.803 0.039 0.000 0.801 27 Q CB 1.481 30.236 28.738 0.029 0.000 1.434 27 Q HN 0.291 nan 8.270 nan 0.000 0.419 28 S N 0.106 115.837 115.700 0.051 0.000 2.626 28 S HA 0.023 4.493 4.470 0.000 0.000 0.303 28 S C 0.571 175.214 174.600 0.072 0.000 1.256 28 S CA -0.217 58.023 58.200 0.067 0.000 1.069 28 S CB 0.375 63.603 63.200 0.047 0.000 0.807 28 S HN 0.503 nan 8.310 nan 0.000 0.500 29 V N 3.049 123.029 119.914 0.110 0.000 3.643 29 V HA 0.136 4.256 4.120 0.000 0.000 0.280 29 V C 1.132 177.251 176.094 0.042 0.000 1.351 29 V CA 0.755 63.083 62.300 0.046 0.000 1.073 29 V CB -1.685 30.122 31.823 -0.027 0.000 0.863 29 V HN 1.439 nan 8.190 nan 0.000 0.436 30 S N 1.170 116.929 115.700 0.099 0.000 3.514 30 S HA -0.235 4.235 4.470 0.000 0.000 0.634 30 S C 0.517 175.206 174.600 0.148 0.000 2.489 30 S CA 0.478 58.734 58.200 0.094 0.000 2.771 30 S CB -1.568 61.666 63.200 0.056 0.000 0.328 30 S HN 1.471 nan 8.310 nan 0.000 1.714 31 S N 0.634 116.398 115.700 0.107 0.000 3.149 31 S HA 0.651 5.121 4.470 0.000 0.000 0.228 31 S C 0.201 174.791 174.600 -0.017 0.000 1.393 31 S CA 0.059 58.336 58.200 0.128 0.000 1.224 31 S CB -0.021 63.248 63.200 0.116 0.000 1.112 31 S HN 1.916 nan 8.310 nan 0.000 0.502 32 A N 1.265 123.955 122.820 -0.218 0.000 3.215 32 A HA 0.676 4.996 4.320 0.000 0.000 0.320 32 A C -0.328 176.513 177.584 -1.239 0.000 1.084 32 A CA -0.522 51.173 52.037 -0.571 0.000 0.969 32 A CB 0.159 18.918 19.000 -0.401 0.000 1.064 32 A HN 0.473 nan 8.150 nan 0.000 0.513 33 V N 0.137 119.543 119.914 -0.845 0.000 2.876 33 V HA 0.862 4.982 4.120 0.000 0.000 0.312 33 V C 0.075 175.992 176.094 -0.296 0.000 1.085 33 V CA -0.302 61.520 62.300 -0.797 0.000 0.945 33 V CB 1.880 33.081 31.823 -1.036 0.000 1.017 33 V HN 0.883 nan 8.190 nan 0.000 0.428 34 A N 2.661 125.360 122.820 -0.202 0.000 2.454 34 A HA 0.915 5.235 4.320 0.000 0.000 0.302 34 A C -2.017 175.433 177.584 -0.223 0.000 1.079 34 A CA -0.556 51.464 52.037 -0.028 0.000 0.731 34 A CB 1.341 20.427 19.000 0.142 0.000 1.299 34 A HN 0.783 nan 8.150 nan 0.000 0.413 35 W N 0.323 121.597 121.300 -0.043 0.000 2.632 35 W HA 0.675 5.335 4.660 -0.000 0.000 0.328 35 W C -0.943 175.529 176.519 -0.079 0.000 1.044 35 W CA 0.052 57.447 57.345 0.085 0.000 1.225 35 W CB 1.478 31.002 29.460 0.107 0.000 1.396 35 W HN 0.647 nan 8.180 nan 0.000 0.499 36 Y N 0.839 121.378 120.300 0.399 0.000 2.598 36 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 36 Y C -0.109 175.898 175.900 0.178 0.000 1.038 36 Y CA -1.324 56.920 58.100 0.240 0.000 1.100 36 Y CB 2.221 40.825 38.460 0.240 0.000 1.281 36 Y HN 0.239 nan 8.280 nan 0.000 0.488 37 Q N 2.362 122.238 119.800 0.127 0.000 2.337 37 Q HA 0.242 4.582 4.340 0.000 0.000 0.264 37 Q C -1.726 174.181 176.000 -0.155 0.000 1.007 37 Q CA -0.653 55.011 55.803 -0.233 0.000 0.727 37 Q CB 1.721 30.264 28.738 -0.324 0.000 1.256 37 Q HN 0.781 nan 8.270 nan 0.000 0.467 38 Q N 3.610 123.314 119.800 -0.159 0.000 2.372 38 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 38 Q C -1.039 174.842 176.000 -0.197 0.000 0.993 38 Q CA -0.512 55.239 55.803 -0.086 0.000 0.854 38 Q CB 1.086 29.869 28.738 0.075 0.000 1.231 38 Q HN 0.379 nan 8.270 nan 0.000 0.462 39 K N 3.383 123.679 120.400 -0.172 0.000 2.187 39 K HA 0.250 4.570 4.320 0.000 0.000 0.247 39 K C -2.444 174.088 176.600 -0.113 0.000 1.019 39 K CA -1.294 54.884 56.287 -0.182 0.000 0.893 39 K CB 0.246 32.691 32.500 -0.092 0.000 1.025 39 K HN 0.401 nan 8.250 nan 0.000 0.500 40 P HA 0.121 nan 4.420 nan 0.000 0.271 40 P C -0.051 177.258 177.300 0.015 0.000 1.220 40 P CA 0.228 63.330 63.100 0.003 0.000 0.768 40 P CB 0.799 32.560 31.700 0.102 0.000 0.848 41 G N 1.644 110.448 108.800 0.007 0.000 2.153 41 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 41 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 41 G C 0.037 174.932 174.900 -0.009 0.000 0.994 41 G CA 0.080 45.183 45.100 0.004 0.000 0.698 41 G HN 0.566 nan 8.290 nan 0.000 0.521 42 K N -0.757 119.631 120.400 -0.021 0.000 2.466 42 K HA 0.788 5.108 4.320 0.000 0.000 0.260 42 K C 0.166 176.741 176.600 -0.042 0.000 1.011 42 K CA -0.381 55.890 56.287 -0.027 0.000 0.871 42 K CB 1.965 34.451 32.500 -0.023 0.000 1.404 42 K HN 0.515 nan 8.250 nan 0.000 0.450 43 A N 1.557 124.352 122.820 -0.043 0.000 2.304 43 A HA 0.504 4.824 4.320 0.000 0.000 0.271 43 A C -2.349 175.207 177.584 -0.048 0.000 1.091 43 A CA -1.249 50.754 52.037 -0.058 0.000 0.812 43 A CB -0.441 18.528 19.000 -0.053 0.000 1.056 43 A HN 0.336 nan 8.150 nan 0.000 0.489 44 P HA 0.168 nan 4.420 nan 0.000 0.266 44 P C -0.644 176.693 177.300 0.063 0.000 1.195 44 P CA 0.114 63.223 63.100 0.015 0.000 0.768 44 P CB 0.401 32.082 31.700 -0.031 0.000 0.838 45 K N 2.701 123.141 120.400 0.067 0.000 2.270 45 K HA 0.406 4.726 4.320 0.000 0.000 0.255 45 K C -0.988 175.588 176.600 -0.041 0.000 0.936 45 K CA -0.977 55.310 56.287 -0.000 0.000 0.809 45 K CB 0.825 33.299 32.500 -0.043 0.000 1.131 45 K HN 0.226 nan 8.250 nan 0.000 0.427 46 L N 5.852 126.946 121.223 -0.215 0.000 2.331 46 L HA 0.189 4.529 4.340 0.000 0.000 0.278 46 L C 0.055 176.744 176.870 -0.301 0.000 1.106 46 L CA 0.403 54.945 54.840 -0.497 0.000 0.824 46 L CB 0.648 42.269 42.059 -0.730 0.000 1.142 46 L HN 0.874 nan 8.230 nan 0.000 0.443 47 L N 4.631 125.721 121.223 -0.222 0.000 2.435 47 L HA 0.329 4.669 4.340 0.000 0.000 0.195 47 L C -0.017 176.906 176.870 0.088 0.000 1.072 47 L CA 0.143 54.941 54.840 -0.070 0.000 0.833 47 L CB 0.160 42.154 42.059 -0.108 0.000 1.081 47 L HN 0.441 nan 8.230 nan 0.000 0.485 48 I N -1.113 119.528 120.570 0.118 0.000 2.730 48 I HA 0.318 4.488 4.170 0.000 0.000 0.298 48 I C -0.921 175.329 176.117 0.222 0.000 1.089 48 I CA -0.636 60.778 61.300 0.191 0.000 1.041 48 I CB 2.203 40.359 38.000 0.260 0.000 1.235 48 I HN -0.010 nan 8.210 nan 0.000 0.423 49 Y N 1.126 121.494 120.300 0.113 0.000 2.669 49 Y HA 0.613 5.163 4.550 0.000 0.000 0.335 49 Y C 0.628 176.623 175.900 0.158 0.000 1.116 49 Y CA -1.964 56.212 58.100 0.127 0.000 1.081 49 Y CB 0.734 39.251 38.460 0.095 0.000 1.297 49 Y HN 0.427 nan 8.280 nan 0.000 0.484 50 S N 0.308 116.186 115.700 0.297 0.000 3.425 50 S HA -0.136 4.334 4.470 0.000 0.000 0.377 50 S C 1.065 175.695 174.600 0.051 0.000 0.989 50 S CA 1.896 60.179 58.200 0.139 0.000 1.183 50 S CB -1.723 61.548 63.200 0.119 0.000 0.908 50 S HN 2.151 nan 8.310 nan 0.000 0.472 51 A N -1.594 121.267 122.820 0.068 0.000 3.275 51 A HA -0.352 3.968 4.320 0.000 0.000 0.241 51 A C 1.766 179.470 177.584 0.201 0.000 0.607 51 A CA 2.520 54.663 52.037 0.177 0.000 1.181 51 A CB -2.396 16.770 19.000 0.276 0.000 1.304 51 A HN 1.959 nan 8.150 nan 0.000 0.682 52 S N -1.606 114.135 115.700 0.069 0.000 2.769 52 S HA 0.421 4.891 4.470 0.000 0.000 0.258 52 S C 0.689 175.253 174.600 -0.061 0.000 1.080 52 S CA 1.122 59.340 58.200 0.029 0.000 0.943 52 S CB -0.485 62.732 63.200 0.028 0.000 0.893 52 S HN 2.176 nan 8.310 nan 0.000 0.490 53 S N 2.571 118.146 115.700 -0.207 0.000 2.565 53 S HA 0.631 5.101 4.470 0.000 0.000 0.276 53 S C -0.500 173.918 174.600 -0.305 0.000 1.326 53 S CA -0.669 57.338 58.200 -0.321 0.000 1.045 53 S CB 0.847 63.718 63.200 -0.549 0.000 0.918 53 S HN 0.398 nan 8.310 nan 0.000 0.505 54 L N 3.463 124.627 121.223 -0.098 0.000 2.292 54 L HA 0.438 4.778 4.340 0.000 0.000 0.284 54 L C -0.472 176.519 176.870 0.201 0.000 1.065 54 L CA -0.725 54.150 54.840 0.059 0.000 0.806 54 L CB 0.521 42.620 42.059 0.068 0.000 1.175 54 L HN 0.809 nan 8.230 nan 0.000 0.431 55 Y N 3.292 123.705 120.300 0.189 0.000 2.480 55 Y HA 0.136 4.686 4.550 0.000 0.000 0.338 55 Y C 0.807 176.778 175.900 0.118 0.000 1.220 55 Y CA 0.305 58.546 58.100 0.235 0.000 1.430 55 Y CB 0.871 39.412 38.460 0.136 0.000 1.311 55 Y HN 0.729 nan 8.280 nan 0.000 0.575 56 S N 3.459 118.763 115.700 -0.659 0.000 2.515 56 S HA 0.338 4.808 4.470 0.000 0.000 0.285 56 S C 0.909 175.354 174.600 -0.259 0.000 1.265 56 S CA 0.865 58.807 58.200 -0.430 0.000 1.079 56 S CB -0.909 61.990 63.200 -0.502 0.000 0.877 56 S HN 1.472 nan 8.310 nan 0.000 0.493 57 G N 3.075 111.830 108.800 -0.075 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 0.007 174.943 174.900 0.060 0.000 0.986 57 G CA -0.043 45.057 45.100 0.001 0.000 0.643 57 G HN 0.963 nan 8.290 nan 0.000 0.522 58 V N 3.381 123.346 119.914 0.085 0.000 2.498 58 V HA 0.460 4.580 4.120 0.000 0.000 0.279 58 V C -0.935 175.248 176.094 0.149 0.000 1.048 58 V CA -1.292 61.074 62.300 0.109 0.000 0.967 58 V CB 1.191 33.079 31.823 0.108 0.000 0.988 58 V HN 0.259 nan 8.190 nan 0.000 0.473 59 P HA 0.076 nan 4.420 nan 0.000 0.269 59 P C 0.875 178.307 177.300 0.220 0.000 1.215 59 P CA -0.066 63.156 63.100 0.204 0.000 0.780 59 P CB 0.631 32.468 31.700 0.228 0.000 0.898 60 S N 2.273 118.040 115.700 0.111 0.000 2.447 60 S HA -0.183 4.287 4.470 0.000 0.000 0.233 60 S C 1.699 176.318 174.600 0.032 0.000 1.006 60 S CA 0.543 58.785 58.200 0.070 0.000 0.957 60 S CB -0.738 62.479 63.200 0.029 0.000 0.773 60 S HN 0.584 nan 8.310 nan 0.000 0.507 61 R N 0.414 120.897 120.500 -0.028 0.000 2.105 61 R HA -0.012 4.328 4.340 0.000 0.000 0.239 61 R C -0.110 176.041 176.300 -0.248 0.000 1.135 61 R CA 0.688 56.682 56.100 -0.177 0.000 0.967 61 R CB -1.040 29.087 30.300 -0.289 0.000 0.861 61 R HN 0.416 nan 8.270 nan 0.000 0.442 62 F N 2.647 122.578 119.950 -0.032 0.000 2.543 62 F HA 0.109 4.636 4.527 -0.000 0.000 0.375 62 F C 0.407 176.170 175.800 -0.062 0.000 1.075 62 F CA 0.280 58.248 58.000 -0.054 0.000 1.225 62 F CB 1.020 40.021 39.000 0.001 0.000 1.099 62 F HN 0.137 nan 8.300 nan 0.000 0.561 63 S N 1.536 117.260 115.700 0.039 0.000 2.649 63 S HA 0.686 5.156 4.470 0.000 0.000 0.274 63 S C -0.560 173.996 174.600 -0.074 0.000 1.176 63 S CA -0.942 57.252 58.200 -0.011 0.000 0.988 63 S CB 1.006 64.183 63.200 -0.037 0.000 1.071 63 S HN 0.908 nan 8.310 nan 0.000 0.478 64 G N 1.518 110.300 108.800 -0.029 0.000 2.425 64 G HA2 0.699 4.659 3.960 0.000 0.000 0.302 64 G HA3 0.699 4.659 3.960 0.000 0.000 0.302 64 G C -0.308 174.621 174.900 0.048 0.000 1.159 64 G CA -0.429 44.668 45.100 -0.005 0.000 0.865 64 G HN 1.541 nan 8.290 nan 0.000 0.515 65 S N 0.246 116.005 115.700 0.099 0.000 2.625 65 S HA 0.788 5.258 4.470 0.000 0.000 0.271 65 S C -0.839 173.839 174.600 0.130 0.000 1.161 65 S CA -1.079 57.170 58.200 0.082 0.000 0.820 65 S CB 2.448 65.657 63.200 0.015 0.000 1.137 65 S HN 0.858 nan 8.310 nan 0.000 0.470 66 R N -0.443 120.079 120.500 0.038 0.000 2.771 66 R HA 0.701 5.041 4.340 0.000 0.000 0.274 66 R C -1.428 174.785 176.300 -0.145 0.000 0.987 66 R CA -0.433 55.614 56.100 -0.087 0.000 0.908 66 R CB 2.166 32.441 30.300 -0.043 0.000 1.213 66 R HN 0.755 nan 8.270 nan 0.000 0.468 67 S N 1.662 117.204 115.700 -0.263 0.000 2.407 67 S HA 0.272 4.742 4.470 0.000 0.000 0.166 67 S C 0.204 174.669 174.600 -0.226 0.000 1.445 67 S CA 0.337 58.425 58.200 -0.185 0.000 1.260 67 S CB 0.336 63.461 63.200 -0.125 0.000 1.401 67 S HN 1.026 nan 8.310 nan 0.000 0.379 68 G N 1.874 110.530 108.800 -0.240 0.000 2.258 68 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 68 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 68 G C 0.658 175.437 174.900 -0.201 0.000 1.021 68 G CA 1.313 46.305 45.100 -0.181 0.000 0.798 68 G HN 1.670 nan 8.290 nan 0.000 0.507 69 T N -5.800 108.511 114.554 -0.404 0.000 5.075 69 T HA -0.086 4.264 4.350 0.000 0.000 0.268 69 T C -0.204 174.287 174.700 -0.348 0.000 2.128 69 T CA 0.395 62.339 62.100 -0.259 0.000 3.428 69 T CB -0.341 68.487 68.868 -0.066 0.000 0.464 69 T HN 0.309 nan 8.240 nan 0.000 0.786 70 D N 2.240 122.414 120.400 -0.377 0.000 2.347 70 D HA 0.643 5.283 4.640 0.000 0.000 0.235 70 D C -0.797 175.302 176.300 -0.335 0.000 1.149 70 D CA -0.120 53.756 54.000 -0.206 0.000 0.850 70 D CB 0.258 41.004 40.800 -0.091 0.000 1.061 70 D HN 0.335 nan 8.370 nan 0.000 0.487 71 F N 0.689 120.720 119.950 0.135 0.000 2.425 71 F HA 0.498 5.025 4.527 0.000 0.000 0.331 71 F C 0.914 176.919 175.800 0.341 0.000 1.085 71 F CA -0.545 57.594 58.000 0.232 0.000 1.028 71 F CB 1.668 40.815 39.000 0.246 0.000 1.177 71 F HN -0.076 nan 8.300 nan 0.000 0.487 72 T N 3.643 118.462 114.554 0.440 0.000 3.170 72 T HA 0.278 4.628 4.350 0.000 0.000 0.315 72 T C -0.863 173.704 174.700 -0.222 0.000 0.967 72 T CA -0.501 61.672 62.100 0.122 0.000 1.024 72 T CB 0.881 69.767 68.868 0.030 0.000 1.018 72 T HN 0.466 nan 8.240 nan 0.000 0.449 73 L N 3.561 124.289 121.223 -0.825 0.000 2.331 73 L HA 0.546 4.886 4.340 0.000 0.000 0.278 73 L C -0.462 176.093 176.870 -0.525 0.000 1.106 73 L CA 0.054 54.257 54.840 -1.061 0.000 0.824 73 L CB 0.831 41.815 42.059 -1.792 0.000 1.142 73 L HN 0.663 nan 8.230 nan 0.000 0.443 74 T N 5.890 120.233 114.554 -0.351 0.000 2.847 74 T HA 0.449 4.799 4.350 0.000 0.000 0.291 74 T C -0.122 174.420 174.700 -0.263 0.000 0.998 74 T CA -0.293 61.653 62.100 -0.256 0.000 0.967 74 T CB 1.163 69.925 68.868 -0.176 0.000 0.954 74 T HN 0.358 nan 8.240 nan 0.000 0.441 75 I N 3.418 123.799 120.570 -0.313 0.000 2.291 75 I HA 0.135 4.305 4.170 0.000 0.000 0.290 75 I C 1.703 177.640 176.117 -0.300 0.000 1.050 75 I CA -0.343 60.706 61.300 -0.419 0.000 1.245 75 I CB 1.220 38.925 38.000 -0.492 0.000 1.405 75 I HN 0.778 nan 8.210 nan 0.000 0.478 76 S N 2.798 118.338 115.700 -0.267 0.000 2.406 76 S HA -0.074 4.396 4.470 0.000 0.000 0.228 76 S C 1.094 175.601 174.600 -0.156 0.000 1.020 76 S CA 0.513 58.607 58.200 -0.177 0.000 0.965 76 S CB 0.107 63.223 63.200 -0.140 0.000 0.798 76 S HN 0.562 nan 8.310 nan 0.000 0.488 77 S N 0.722 116.311 115.700 -0.185 0.000 2.317 77 S HA 0.436 4.906 4.470 0.000 0.000 0.144 77 S C -0.517 173.995 174.600 -0.146 0.000 1.660 77 S CA -0.825 57.293 58.200 -0.137 0.000 1.273 77 S CB -0.377 62.760 63.200 -0.105 0.000 1.330 77 S HN 0.472 nan 8.310 nan 0.000 0.395 78 L N 3.328 124.464 121.223 -0.145 0.000 2.605 78 L HA 0.170 4.510 4.340 0.000 0.000 0.296 78 L C -0.006 176.824 176.870 -0.067 0.000 1.255 78 L CA 1.592 56.360 54.840 -0.120 0.000 0.879 78 L CB 0.363 42.372 42.059 -0.083 0.000 1.124 78 L HN 0.599 nan 8.230 nan 0.000 0.507 79 Q N 5.737 125.519 119.800 -0.030 0.000 2.416 79 Q HA 0.326 4.666 4.340 0.000 0.000 0.281 79 Q C -1.958 174.070 176.000 0.046 0.000 1.067 79 Q CA -1.613 54.191 55.803 0.001 0.000 0.809 79 Q CB 2.087 30.827 28.738 0.002 0.000 1.418 79 Q HN 0.410 nan 8.270 nan 0.000 0.411 80 P HA -0.230 nan 4.420 nan 0.000 0.218 80 P C 0.675 178.037 177.300 0.103 0.000 1.146 80 P CA 1.522 64.645 63.100 0.039 0.000 0.813 80 P CB 0.262 31.956 31.700 -0.010 0.000 0.778 81 E N -0.479 119.787 120.200 0.109 0.000 2.494 81 E HA -0.058 4.292 4.350 0.000 0.000 0.193 81 E C 0.308 177.028 176.600 0.200 0.000 1.074 81 E CA 0.365 56.852 56.400 0.145 0.000 0.867 81 E CB -0.578 29.188 29.700 0.109 0.000 0.924 81 E HN 0.220 nan 8.360 nan 0.000 0.502 82 D N 0.860 121.398 120.400 0.230 0.000 2.339 82 D HA -0.005 4.635 4.640 0.000 0.000 0.217 82 D C 0.151 176.657 176.300 0.343 0.000 1.050 82 D CA -0.163 54.036 54.000 0.331 0.000 0.856 82 D CB -0.335 40.638 40.800 0.290 0.000 0.922 82 D HN 0.179 nan 8.370 nan 0.000 0.518 83 F N 2.489 122.532 119.950 0.155 0.000 2.539 83 F HA 0.237 4.764 4.527 -0.000 0.000 0.393 83 F C 0.055 175.919 175.800 0.107 0.000 1.032 83 F CA -0.530 57.547 58.000 0.129 0.000 1.120 83 F CB -0.096 38.938 39.000 0.056 0.000 1.014 83 F HN -0.039 nan 8.300 nan 0.000 0.546 84 A N 3.874 126.362 122.820 -0.553 0.000 2.483 84 A HA 0.620 4.940 4.320 0.000 0.000 0.294 84 A C -0.837 176.478 177.584 -0.448 0.000 1.077 84 A CA -0.752 50.870 52.037 -0.691 0.000 0.633 84 A CB 0.702 19.328 19.000 -0.624 0.000 1.318 84 A HN 0.532 nan 8.150 nan 0.000 0.455 85 T N 1.087 115.364 114.554 -0.461 0.000 2.795 85 T HA 0.607 4.957 4.350 0.000 0.000 0.282 85 T C -1.393 173.007 174.700 -0.499 0.000 0.980 85 T CA 0.339 62.234 62.100 -0.343 0.000 1.012 85 T CB 0.246 68.933 68.868 -0.301 0.000 0.936 85 T HN 0.342 nan 8.240 nan 0.000 0.457 86 Y N 1.916 122.083 120.300 -0.222 0.000 2.328 86 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 86 Y C -0.563 175.309 175.900 -0.047 0.000 0.966 86 Y CA -1.054 57.045 58.100 -0.002 0.000 1.136 86 Y CB 0.999 39.547 38.460 0.147 0.000 1.170 86 Y HN 0.585 nan 8.280 nan 0.000 0.470 87 Y N 2.229 122.785 120.300 0.427 0.000 2.352 87 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 87 Y C 0.433 176.512 175.900 0.299 0.000 0.992 87 Y CA -1.431 56.884 58.100 0.358 0.000 1.100 87 Y CB 0.999 39.641 38.460 0.303 0.000 1.192 87 Y HN 0.732 nan 8.280 nan 0.000 0.458 88 c N 2.090 120.705 118.600 0.025 0.000 2.422 88 c HA 0.733 5.303 4.570 0.000 0.000 0.364 88 c C -0.341 173.532 174.090 -0.363 0.000 1.251 88 c CA -0.589 55.315 56.329 -0.709 0.000 2.441 88 c CB 1.084 42.813 42.510 -1.301 0.000 2.393 88 c HN 0.887 nan 8.230 nan 0.000 0.606 89 Q N 1.317 120.789 119.800 -0.546 0.000 2.313 89 Q HA 0.272 4.612 4.340 0.000 0.000 0.255 89 Q C -1.606 174.099 176.000 -0.490 0.000 0.944 89 Q CA -0.075 55.350 55.803 -0.630 0.000 0.881 89 Q CB 1.884 30.105 28.738 -0.861 0.000 1.375 89 Q HN 0.972 nan 8.270 nan 0.000 0.422 90 Q N 4.378 123.925 119.800 -0.421 0.000 2.245 90 Q HA 0.341 4.681 4.340 0.000 0.000 0.256 90 Q C -1.386 174.516 176.000 -0.162 0.000 0.942 90 Q CA -0.087 55.452 55.803 -0.440 0.000 0.896 90 Q CB 0.984 29.507 28.738 -0.358 0.000 1.272 90 Q HN 0.688 nan 8.270 nan 0.000 0.442 91 Y N 0.184 120.418 120.300 -0.111 0.000 3.203 91 Y HA 0.575 5.125 4.550 -0.000 0.000 0.326 91 Y C 0.230 176.142 175.900 0.020 0.000 1.438 91 Y CA -0.591 57.512 58.100 0.006 0.000 0.937 91 Y CB -0.118 38.358 38.460 0.028 0.000 1.296 91 Y HN 0.762 nan 8.280 nan 0.000 0.766 92 S N -1.244 114.599 115.700 0.239 0.000 3.781 92 S HA -0.260 4.210 4.470 0.000 0.000 0.657 92 S C -0.858 173.849 174.600 0.178 0.000 0.579 92 S CA -0.321 57.977 58.200 0.162 0.000 1.435 92 S CB -2.645 60.593 63.200 0.062 0.000 0.862 92 S HN 0.842 nan 8.310 nan 0.000 0.955 93 Y N 3.976 124.335 120.300 0.098 0.000 2.811 93 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 93 Y C 1.006 176.936 175.900 0.051 0.000 1.247 93 Y CA 0.552 58.697 58.100 0.074 0.000 1.526 93 Y CB 0.184 38.677 38.460 0.055 0.000 1.284 93 Y HN 0.667 nan 8.280 nan 0.000 0.586 94 Y N 6.353 126.360 120.300 -0.487 0.000 3.316 94 Y HA -0.290 4.260 4.550 -0.000 0.000 0.357 94 Y C -0.727 174.736 175.900 -0.729 0.000 1.240 94 Y CA 0.164 57.917 58.100 -0.578 0.000 1.490 94 Y CB -0.445 37.785 38.460 -0.383 0.000 1.190 94 Y HN 0.599 nan 8.280 nan 0.000 0.643 95 P HA -0.165 nan 4.420 nan 0.000 0.214 95 P C -0.348 177.014 177.300 0.103 0.000 1.163 95 P CA 1.933 64.982 63.100 -0.086 0.000 0.889 95 P CB -0.053 31.716 31.700 0.115 0.000 0.790 96 F N -3.138 116.815 119.950 0.005 0.000 2.686 96 F HA 0.694 5.221 4.527 0.000 0.000 0.311 96 F C -0.993 174.753 175.800 -0.089 0.000 1.128 96 F CA -1.197 56.777 58.000 -0.043 0.000 0.946 96 F CB 0.729 39.690 39.000 -0.065 0.000 1.336 96 F HN -0.234 nan 8.300 nan 0.000 0.457 97 T N -1.122 113.499 114.554 0.111 0.000 2.916 97 T HA 0.770 5.120 4.350 0.000 0.000 0.292 97 T C -1.357 173.312 174.700 -0.053 0.000 1.055 97 T CA -0.634 61.489 62.100 0.040 0.000 1.009 97 T CB 2.064 70.899 68.868 -0.055 0.000 1.118 97 T HN 0.547 nan 8.240 nan 0.000 0.497 98 F N -0.053 119.911 119.950 0.024 0.000 2.523 98 F HA 0.707 5.234 4.527 0.000 0.000 0.329 98 F C 1.199 177.003 175.800 0.006 0.000 1.061 98 F CA -0.439 57.552 58.000 -0.016 0.000 0.967 98 F CB 1.802 40.754 39.000 -0.081 0.000 1.218 98 F HN 1.002 nan 8.300 nan 0.000 0.480 99 G N 0.255 109.204 108.800 0.248 0.000 2.580 99 G HA2 0.316 4.276 3.960 0.000 0.000 0.278 99 G HA3 0.316 4.276 3.960 0.000 0.000 0.278 99 G C -0.072 175.011 174.900 0.306 0.000 1.212 99 G CA -0.434 44.788 45.100 0.204 0.000 0.939 99 G HN 0.689 nan 8.290 nan 0.000 0.513 100 Q N -0.558 119.371 119.800 0.216 0.000 2.451 100 Q HA 0.357 4.697 4.340 0.000 0.000 0.206 100 Q C 1.113 177.243 176.000 0.216 0.000 0.947 100 Q CA 0.709 56.637 55.803 0.208 0.000 0.937 100 Q CB 0.311 29.123 28.738 0.123 0.000 1.025 100 Q HN 1.157 nan 8.270 nan 0.000 0.511 101 G N -0.219 108.651 108.800 0.116 0.000 2.785 101 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 101 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 101 G C -0.650 174.180 174.900 -0.116 0.000 1.155 101 G CA -0.639 44.273 45.100 -0.313 0.000 0.760 101 G HN -0.006 nan 8.290 nan 0.000 0.624 102 T N 2.539 117.038 114.554 -0.093 0.000 2.833 102 T HA 0.472 4.822 4.350 0.000 0.000 0.297 102 T C 0.349 175.090 174.700 0.067 0.000 1.015 102 T CA -0.594 61.534 62.100 0.048 0.000 0.963 102 T CB 1.086 70.033 68.868 0.132 0.000 0.955 102 T HN 0.593 nan 8.240 nan 0.000 0.449 103 K N 2.871 123.307 120.400 0.060 0.000 2.262 103 K HA 0.357 4.677 4.320 0.000 0.000 0.288 103 K C -0.108 176.590 176.600 0.164 0.000 1.090 103 K CA -0.355 55.983 56.287 0.086 0.000 0.918 103 K CB 0.380 32.939 32.500 0.099 0.000 1.139 103 K HN 0.339 nan 8.250 nan 0.000 0.462 104 V N 3.400 123.446 119.914 0.220 0.000 2.614 104 V HA 0.066 4.186 4.120 0.000 0.000 0.291 104 V C 0.559 176.869 176.094 0.360 0.000 1.049 104 V CA 0.083 62.536 62.300 0.254 0.000 1.038 104 V CB 0.977 32.987 31.823 0.312 0.000 0.980 104 V HN 0.678 nan 8.190 nan 0.000 0.481 105 E N 3.020 123.404 120.200 0.307 0.000 2.359 105 E HA 0.540 4.890 4.350 0.000 0.000 0.266 105 E C -1.294 175.438 176.600 0.219 0.000 0.920 105 E CA -0.771 55.829 56.400 0.332 0.000 0.788 105 E CB 2.546 32.407 29.700 0.268 0.000 1.279 105 E HN 0.319 nan 8.360 nan 0.000 0.438 106 I N 1.563 122.222 120.570 0.148 0.000 2.441 106 I HA 0.317 4.487 4.170 0.000 0.000 0.295 106 I C 0.260 176.393 176.117 0.027 0.000 0.994 106 I CA -0.576 60.755 61.300 0.051 0.000 1.144 106 I CB 1.255 39.236 38.000 -0.030 0.000 1.314 106 I HN 0.173 nan 8.210 nan 0.000 0.445 107 K N 5.871 126.261 120.400 -0.016 0.000 2.213 107 K HA 0.575 4.895 4.320 0.000 0.000 0.270 107 K C -0.281 176.165 176.600 -0.257 0.000 1.002 107 K CA -0.585 55.664 56.287 -0.063 0.000 0.868 107 K CB 2.114 34.639 32.500 0.041 0.000 1.093 107 K HN 0.641 nan 8.250 nan 0.000 0.454 108 R N -0.473 119.678 120.500 -0.581 0.000 2.906 108 R HA 0.344 4.684 4.340 0.000 0.000 0.258 108 R C -0.614 175.483 176.300 -0.338 0.000 1.156 108 R CA -0.848 54.977 56.100 -0.460 0.000 0.996 108 R CB -0.134 29.862 30.300 -0.507 0.000 1.259 108 R HN 0.495 nan 8.270 nan 0.000 0.462 109 T N -1.024 113.428 114.554 -0.170 0.000 2.856 109 T HA 0.277 4.627 4.350 0.000 0.000 0.306 109 T C 0.464 175.202 174.700 0.065 0.000 1.062 109 T CA -0.761 61.320 62.100 -0.033 0.000 1.083 109 T CB 0.667 69.527 68.868 -0.014 0.000 0.984 109 T HN 0.345 nan 8.240 nan 0.000 0.542 110 V N 2.070 122.067 119.914 0.138 0.000 2.599 110 V HA 0.465 4.585 4.120 0.000 0.000 0.300 110 V C 0.762 176.973 176.094 0.196 0.000 1.034 110 V CA 0.097 62.528 62.300 0.218 0.000 1.115 110 V CB -0.240 31.658 31.823 0.124 0.000 0.934 110 V HN 1.248 nan 8.190 nan 0.000 0.485 111 A N 4.614 127.612 122.820 0.296 0.000 2.374 111 A HA 0.875 5.195 4.320 0.000 0.000 0.305 111 A C -0.146 177.650 177.584 0.352 0.000 1.053 111 A CA -0.289 51.903 52.037 0.258 0.000 0.726 111 A CB 1.546 20.678 19.000 0.219 0.000 1.229 111 A HN 1.247 nan 8.150 nan 0.000 0.431 112 A N 3.545 126.519 122.820 0.257 0.000 2.310 112 A HA 0.815 5.135 4.320 0.000 0.000 0.299 112 A C -2.449 175.248 177.584 0.187 0.000 1.147 112 A CA -1.631 50.562 52.037 0.261 0.000 0.818 112 A CB 0.003 19.096 19.000 0.154 0.000 1.096 112 A HN 0.604 nan 8.150 nan 0.000 0.495 113 P HA 0.188 nan 4.420 nan 0.000 0.275 113 P C -0.471 176.843 177.300 0.024 0.000 1.227 113 P CA -0.081 63.060 63.100 0.069 0.000 0.781 113 P CB 0.935 32.517 31.700 -0.197 0.000 0.906 114 S N 1.299 117.044 115.700 0.074 0.000 2.499 114 S HA 0.268 4.738 4.470 0.000 0.000 0.275 114 S C 0.293 174.830 174.600 -0.105 0.000 1.257 114 S CA -0.513 57.670 58.200 -0.028 0.000 1.050 114 S CB 0.267 63.543 63.200 0.127 0.000 0.937 114 S HN 0.205 nan 8.310 nan 0.000 0.490 115 V N 4.830 124.526 119.914 -0.362 0.000 2.483 115 V HA 0.604 4.724 4.120 0.000 0.000 0.295 115 V C -0.679 175.044 176.094 -0.617 0.000 1.035 115 V CA -0.497 61.623 62.300 -0.300 0.000 0.896 115 V CB 0.784 32.470 31.823 -0.228 0.000 0.986 115 V HN 0.764 nan 8.190 nan 0.000 0.447 116 F N 3.958 123.869 119.950 -0.066 0.000 2.603 116 F HA 0.711 5.238 4.527 -0.000 0.000 0.317 116 F C -0.279 175.402 175.800 -0.197 0.000 1.066 116 F CA -0.707 57.191 58.000 -0.170 0.000 0.941 116 F CB 2.106 40.991 39.000 -0.192 0.000 1.291 116 F HN 0.306 nan 8.300 nan 0.000 0.472 117 I N 1.625 122.096 120.570 -0.166 0.000 2.619 117 I HA 0.551 4.721 4.170 0.000 0.000 0.292 117 I C -1.871 174.025 176.117 -0.369 0.000 1.100 117 I CA -0.596 60.656 61.300 -0.080 0.000 1.043 117 I CB 1.583 39.653 38.000 0.116 0.000 1.239 117 I HN 0.445 nan 8.210 nan 0.000 0.420 118 F N 8.036 128.025 119.950 0.065 0.000 2.493 118 F HA 0.573 5.100 4.527 -0.000 0.000 0.329 118 F C -2.173 173.489 175.800 -0.231 0.000 1.126 118 F CA -1.998 55.951 58.000 -0.086 0.000 0.937 118 F CB 1.518 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 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.734 174.457 177.300 -0.183 0.000 1.252 119 P CA -1.753 61.048 63.100 -0.498 0.000 0.802 119 P CB 0.300 31.552 31.700 -0.747 0.000 1.035 120 P HA 0.077 nan 4.420 nan 0.000 0.271 120 P C 0.205 177.421 177.300 -0.141 0.000 1.218 120 P CA 0.084 63.047 63.100 -0.229 0.000 0.780 120 P CB 0.199 31.624 31.700 -0.458 0.000 0.901 121 S N 0.937 116.572 115.700 -0.109 0.000 2.564 121 S HA 0.025 4.495 4.470 0.000 0.000 0.278 121 S C 0.886 175.455 174.600 -0.053 0.000 1.333 121 S CA -0.198 57.962 58.200 -0.066 0.000 1.048 121 S CB -0.067 63.096 63.200 -0.062 0.000 0.900 121 S HN 0.289 nan 8.310 nan 0.000 0.505 122 D N 2.271 122.659 120.400 -0.021 0.000 2.178 122 D HA -0.082 4.558 4.640 0.000 0.000 0.201 122 D C 1.753 178.046 176.300 -0.011 0.000 0.980 122 D CA 1.269 55.268 54.000 -0.002 0.000 0.842 122 D CB 0.005 40.814 40.800 0.014 0.000 0.948 122 D HN 0.801 nan 8.370 nan 0.000 0.472 123 E N 0.098 120.286 120.200 -0.021 0.000 2.150 123 E HA -0.215 4.135 4.350 0.000 0.000 0.193 123 E C 1.908 178.489 176.600 -0.032 0.000 0.985 123 E CA 0.648 57.035 56.400 -0.023 0.000 0.814 123 E CB 0.095 29.780 29.700 -0.025 0.000 0.752 123 E HN 0.303 nan 8.360 nan 0.000 0.466 124 Q N -0.059 119.711 119.800 -0.049 0.000 2.123 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 124 Q C 2.088 178.052 176.000 -0.060 0.000 0.966 124 Q CA 0.698 56.463 55.803 -0.063 0.000 0.845 124 Q CB 0.116 28.798 28.738 -0.094 0.000 0.907 124 Q HN 0.236 nan 8.270 nan 0.000 0.439 125 L N 1.274 122.464 121.223 -0.056 0.000 2.187 125 L HA -0.199 4.141 4.340 0.000 0.000 0.213 125 L C 2.198 179.065 176.870 -0.006 0.000 1.100 125 L CA 1.585 56.407 54.840 -0.030 0.000 0.765 125 L CB -0.529 41.533 42.059 0.005 0.000 0.904 125 L HN 0.107 nan 8.230 nan 0.000 0.437 126 K N -0.488 119.908 120.400 -0.007 0.000 2.063 126 K HA -0.123 4.197 4.320 0.000 0.000 0.208 126 K C 2.177 178.774 176.600 -0.006 0.000 1.048 126 K CA 1.668 57.954 56.287 -0.002 0.000 0.928 126 K CB -0.567 31.931 32.500 -0.004 0.000 0.713 126 K HN 0.528 nan 8.250 nan 0.000 0.442 127 S N -0.809 114.882 115.700 -0.015 0.000 2.481 127 S HA 0.016 4.486 4.470 0.000 0.000 0.231 127 S C 1.476 176.068 174.600 -0.013 0.000 0.996 127 S CA 1.090 59.281 58.200 -0.016 0.000 0.942 127 S CB 0.106 63.292 63.200 -0.023 0.000 0.768 127 S HN 0.460 nan 8.310 nan 0.000 0.520 128 G N 0.477 109.269 108.800 -0.012 0.000 2.184 128 G HA2 -0.154 3.806 3.960 0.000 0.000 0.206 128 G HA3 -0.154 3.806 3.960 0.000 0.000 0.206 128 G C 0.176 175.068 174.900 -0.013 0.000 0.995 128 G CA 0.095 45.192 45.100 -0.004 0.000 0.651 128 G HN 1.156 nan 8.290 nan 0.000 0.511 129 T N -1.871 112.661 114.554 -0.036 0.000 2.949 129 T HA 0.914 5.264 4.350 0.000 0.000 0.287 129 T C -0.234 174.397 174.700 -0.115 0.000 1.034 129 T CA 0.072 62.137 62.100 -0.058 0.000 1.018 129 T CB 2.519 71.351 68.868 -0.060 0.000 1.135 129 T HN 1.835 nan 8.240 nan 0.000 0.532 130 A N 0.973 123.696 122.820 -0.163 0.000 2.442 130 A HA 0.666 4.986 4.320 0.000 0.000 0.284 130 A C -0.461 176.950 177.584 -0.288 0.000 1.058 130 A CA -0.771 51.072 52.037 -0.323 0.000 0.738 130 A CB 1.330 20.006 19.000 -0.540 0.000 1.242 130 A HN 0.712 nan 8.150 nan 0.000 0.421 131 S N 1.244 116.785 115.700 -0.265 0.000 2.530 131 S HA 0.562 5.032 4.470 0.000 0.000 0.322 131 S C -0.193 174.290 174.600 -0.196 0.000 1.085 131 S CA -0.449 57.629 58.200 -0.203 0.000 1.096 131 S CB 1.280 64.401 63.200 -0.131 0.000 0.988 131 S HN 0.653 nan 8.310 nan 0.000 0.466 132 V N 3.872 123.657 119.914 -0.214 0.000 2.481 132 V HA 0.536 4.656 4.120 0.000 0.000 0.286 132 V C -0.254 175.893 176.094 0.088 0.000 1.042 132 V CA -0.668 61.583 62.300 -0.081 0.000 0.928 132 V CB 1.581 33.313 31.823 -0.152 0.000 0.986 132 V HN 0.635 nan 8.190 nan 0.000 0.462 133 V N 3.415 123.530 119.914 0.336 0.000 2.444 133 V HA 0.339 4.459 4.120 0.000 0.000 0.294 133 V C -0.195 176.261 176.094 0.604 0.000 1.022 133 V CA -0.494 62.069 62.300 0.439 0.000 0.850 133 V CB 1.578 33.562 31.823 0.269 0.000 0.992 133 V HN 1.018 nan 8.190 nan 0.000 0.426 134 c N 7.364 126.310 118.600 0.577 0.000 2.295 134 c HA 0.650 5.220 4.570 0.000 0.000 0.331 134 c C -0.290 173.940 174.090 0.233 0.000 1.280 134 c CA -0.525 55.950 56.329 0.243 0.000 1.746 134 c CB 0.092 42.460 42.510 -0.236 0.000 2.328 134 c HN 0.887 nan 8.230 nan 0.000 0.521 135 L N 7.383 128.767 121.223 0.269 0.000 2.305 135 L HA 0.630 4.970 4.340 0.000 0.000 0.284 135 L C -1.372 175.643 176.870 0.241 0.000 1.013 135 L CA -0.322 54.696 54.840 0.297 0.000 0.819 135 L CB 1.297 43.626 42.059 0.451 0.000 1.227 135 L HN 0.637 nan 8.230 nan 0.000 0.417 136 L N 5.498 126.827 121.223 0.178 0.000 2.296 136 L HA 0.482 4.822 4.340 0.000 0.000 0.286 136 L C -0.173 176.897 176.870 0.334 0.000 1.023 136 L CA -0.036 54.886 54.840 0.136 0.000 0.812 136 L CB 1.366 43.353 42.059 -0.120 0.000 1.223 136 L HN 0.556 nan 8.230 nan 0.000 0.421 137 N N 2.187 121.098 118.700 0.352 0.000 2.314 137 N HA 0.360 5.100 4.740 0.000 0.000 0.294 137 N C -0.958 174.745 175.510 0.321 0.000 1.029 137 N CA -0.672 52.577 53.050 0.331 0.000 0.845 137 N CB 1.008 39.687 38.487 0.320 0.000 1.321 137 N HN 0.517 nan 8.380 nan 0.000 0.481 138 N N 1.219 120.039 118.700 0.200 0.000 2.608 138 N HA -0.224 4.516 4.740 0.000 0.000 0.273 138 N C -1.532 174.091 175.510 0.189 0.000 1.133 138 N CA 0.874 53.986 53.050 0.103 0.000 0.726 138 N CB -1.310 37.234 38.487 0.094 0.000 0.890 138 N HN 0.445 nan 8.380 nan 0.000 0.548 139 F N -1.193 118.816 119.950 0.099 0.000 2.588 139 F HA 0.802 5.329 4.527 0.000 0.000 0.314 139 F C -0.832 175.138 175.800 0.282 0.000 1.069 139 F CA -1.400 56.670 58.000 0.118 0.000 0.931 139 F CB 1.340 40.276 39.000 -0.107 0.000 1.260 139 F HN 0.027 nan 8.300 nan 0.000 0.465 140 Y N 2.703 123.235 120.300 0.386 0.000 2.492 140 Y HA 0.698 5.248 4.550 0.000 0.000 0.346 140 Y C -2.960 173.227 175.900 0.478 0.000 0.997 140 Y CA -2.469 55.847 58.100 0.360 0.000 1.025 140 Y CB 2.776 41.334 38.460 0.164 0.000 1.263 140 Y HN 0.472 nan 8.280 nan 0.000 0.454 141 P HA 0.292 nan 4.420 nan 0.000 0.289 141 P C 0.049 177.300 177.300 -0.082 0.000 1.299 141 P CA -0.244 62.383 63.100 -0.789 0.000 0.766 141 P CB 0.868 32.166 31.700 -0.669 0.000 1.226 142 R N -0.078 120.187 120.500 -0.391 0.000 2.096 142 R HA -0.111 4.229 4.340 0.000 0.000 0.235 142 R C 0.127 176.421 176.300 -0.009 0.000 1.127 142 R CA 1.226 57.043 56.100 -0.471 0.000 0.968 142 R CB -0.616 29.088 30.300 -0.995 0.000 0.861 142 R HN 0.377 nan 8.270 nan 0.000 0.440 143 E N 0.876 121.056 120.200 -0.034 0.000 2.175 143 E HA 0.073 4.423 4.350 0.000 0.000 0.247 143 E C -1.149 175.517 176.600 0.110 0.000 1.259 143 E CA 0.585 56.993 56.400 0.014 0.000 0.969 143 E CB 0.758 30.445 29.700 -0.021 0.000 1.051 143 E HN 0.397 nan 8.360 nan 0.000 0.448 144 A N 3.756 126.605 122.820 0.048 0.000 2.449 144 A HA 0.588 4.908 4.320 0.000 0.000 0.302 144 A C -0.787 176.757 177.584 -0.067 0.000 1.048 144 A CA -0.896 51.123 52.037 -0.030 0.000 0.708 144 A CB 1.352 20.123 19.000 -0.383 0.000 1.274 144 A HN 0.349 nan 8.150 nan 0.000 0.410 145 K N 2.141 122.500 120.400 -0.070 0.000 2.339 145 K HA 0.613 4.933 4.320 0.000 0.000 0.264 145 K C -1.452 175.085 176.600 -0.106 0.000 0.986 145 K CA -0.351 55.898 56.287 -0.065 0.000 0.866 145 K CB 1.263 33.739 32.500 -0.040 0.000 1.103 145 K HN 0.466 nan 8.250 nan 0.000 0.441 146 V N 4.029 123.877 119.914 -0.109 0.000 2.483 146 V HA 0.369 4.489 4.120 0.000 0.000 0.295 146 V C -0.544 175.466 176.094 -0.140 0.000 1.035 146 V CA -0.761 61.436 62.300 -0.172 0.000 0.896 146 V CB 1.423 33.124 31.823 -0.203 0.000 0.986 146 V HN 0.809 nan 8.190 nan 0.000 0.447 147 Q N 2.464 122.148 119.800 -0.192 0.000 2.305 147 Q HA 0.447 4.787 4.340 0.000 0.000 0.271 147 Q C -1.862 174.056 176.000 -0.137 0.000 1.046 147 Q CA -0.514 55.235 55.803 -0.090 0.000 0.798 147 Q CB 2.025 30.741 28.738 -0.035 0.000 1.286 147 Q HN 0.728 nan 8.270 nan 0.000 0.435 148 W N 2.496 123.808 121.300 0.020 0.000 2.381 148 W HA 0.500 5.160 4.660 0.000 0.000 0.329 148 W C -0.286 176.237 176.519 0.006 0.000 1.157 148 W CA -0.338 57.028 57.345 0.035 0.000 1.240 148 W CB 1.220 30.718 29.460 0.062 0.000 1.199 148 W HN 0.342 nan 8.180 nan 0.000 0.579 149 K N 1.811 122.379 120.400 0.280 0.000 2.579 149 K HA 0.420 4.740 4.320 0.000 0.000 0.250 149 K C -1.430 175.192 176.600 0.037 0.000 0.952 149 K CA -0.519 55.831 56.287 0.105 0.000 0.857 149 K CB 1.566 34.082 32.500 0.027 0.000 1.123 149 K HN 0.191 nan 8.250 nan 0.000 0.433 150 V N 3.996 123.858 119.914 -0.086 0.000 2.318 150 V HA 0.184 4.304 4.120 0.000 0.000 0.271 150 V C -0.252 175.633 176.094 -0.349 0.000 1.030 150 V CA -0.689 61.398 62.300 -0.354 0.000 0.844 150 V CB 0.935 32.488 31.823 -0.450 0.000 1.015 150 V HN 0.862 nan 8.190 nan 0.000 0.460 151 D N 4.452 124.664 120.400 -0.312 0.000 2.697 151 D HA -0.200 4.440 4.640 0.000 0.000 0.238 151 D C 0.680 176.908 176.300 -0.119 0.000 1.152 151 D CA 0.991 54.879 54.000 -0.185 0.000 0.666 151 D CB -0.849 39.875 40.800 -0.127 0.000 1.037 151 D HN 0.969 nan 8.370 nan 0.000 0.423 152 N N -2.276 116.364 118.700 -0.099 0.000 2.708 152 N HA -0.228 4.511 4.740 0.000 0.000 0.249 152 N C -0.300 175.178 175.510 -0.053 0.000 1.097 152 N CA 1.314 54.327 53.050 -0.061 0.000 0.710 152 N CB -0.775 37.683 38.487 -0.049 0.000 1.032 152 N HN 0.587 nan 8.380 nan 0.000 0.551 153 A N 0.133 122.912 122.820 -0.070 0.000 2.318 153 A HA 0.682 5.002 4.320 0.000 0.000 0.317 153 A C 0.673 178.242 177.584 -0.025 0.000 1.159 153 A CA -0.972 51.032 52.037 -0.055 0.000 0.799 153 A CB 0.687 19.634 19.000 -0.088 0.000 1.194 153 A HN 0.418 nan 8.150 nan 0.000 0.479 154 L N 0.342 121.564 121.223 -0.001 0.000 2.456 154 L HA 0.420 4.760 4.340 0.000 0.000 0.266 154 L C -0.224 176.670 176.870 0.040 0.000 1.258 154 L CA -0.283 54.575 54.840 0.030 0.000 0.823 154 L CB 0.239 42.312 42.059 0.024 0.000 1.100 154 L HN 0.586 nan 8.230 nan 0.000 0.531 155 Q N 0.407 120.253 119.800 0.076 0.000 2.451 155 Q HA 0.564 4.904 4.340 0.000 0.000 0.281 155 Q C -1.435 174.605 176.000 0.067 0.000 1.099 155 Q CA -0.675 55.172 55.803 0.073 0.000 0.806 155 Q CB 2.310 31.120 28.738 0.120 0.000 1.419 155 Q HN 0.864 nan 8.270 nan 0.000 0.427 156 S N -0.801 114.926 115.700 0.045 0.000 2.557 156 S HA 0.526 4.996 4.470 0.000 0.000 0.291 156 S C 0.494 175.114 174.600 0.033 0.000 1.116 156 S CA -0.398 57.825 58.200 0.038 0.000 0.992 156 S CB 1.614 64.829 63.200 0.025 0.000 1.028 156 S HN 0.888 nan 8.310 nan 0.000 0.484 157 G N 2.676 111.499 108.800 0.039 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 0.274 175.185 174.900 0.018 0.000 0.908 157 G CA 1.120 46.238 45.100 0.031 0.000 0.943 157 G HN 1.001 nan 8.290 nan 0.000 0.511 158 N N -1.763 116.943 118.700 0.010 0.000 2.291 158 N HA 0.336 5.076 4.740 0.000 0.000 0.244 158 N C 0.164 175.643 175.510 -0.052 0.000 1.216 158 N CA 0.041 53.079 53.050 -0.021 0.000 0.879 158 N CB 0.858 39.327 38.487 -0.030 0.000 1.167 158 N HN 0.409 nan 8.380 nan 0.000 0.515 159 S N -0.472 115.225 115.700 -0.005 0.000 2.536 159 S HA 0.386 4.856 4.470 0.000 0.000 0.271 159 S C -1.303 173.345 174.600 0.080 0.000 1.134 159 S CA -0.805 57.406 58.200 0.018 0.000 0.897 159 S CB 2.286 65.535 63.200 0.082 0.000 1.094 159 S HN 0.187 nan 8.310 nan 0.000 0.473 160 Q N 0.842 120.696 119.800 0.089 0.000 2.375 160 Q HA 0.481 4.822 4.340 0.000 0.000 0.271 160 Q C -1.171 174.897 176.000 0.114 0.000 1.074 160 Q CA -0.660 55.194 55.803 0.086 0.000 0.808 160 Q CB 2.671 31.440 28.738 0.052 0.000 1.327 160 Q HN 0.739 nan 8.270 nan 0.000 0.441 161 E N 0.748 121.007 120.200 0.099 0.000 2.191 161 E HA 0.460 4.810 4.350 0.000 0.000 0.274 161 E C -1.186 175.462 176.600 0.080 0.000 0.948 161 E CA -0.404 56.057 56.400 0.100 0.000 0.802 161 E CB 2.110 31.861 29.700 0.086 0.000 1.137 161 E HN 0.244 nan 8.360 nan 0.000 0.397 162 S N 1.825 117.577 115.700 0.087 0.000 2.532 162 S HA 0.474 4.944 4.470 0.000 0.000 0.299 162 S C -1.128 173.525 174.600 0.089 0.000 1.105 162 S CA -0.659 57.587 58.200 0.076 0.000 1.018 162 S CB 1.047 64.287 63.200 0.066 0.000 1.021 162 S HN 0.245 nan 8.310 nan 0.000 0.483 163 V N 4.108 124.071 119.914 0.082 0.000 2.448 163 V HA 0.444 4.564 4.120 0.000 0.000 0.295 163 V C 0.614 176.766 176.094 0.096 0.000 1.025 163 V CA -0.824 61.532 62.300 0.093 0.000 0.859 163 V CB 1.553 33.410 31.823 0.056 0.000 0.988 163 V HN 0.904 nan 8.190 nan 0.000 0.431 164 T N 3.534 118.151 114.554 0.104 0.000 2.906 164 T HA 0.079 4.429 4.350 0.000 0.000 0.320 164 T C 0.169 174.952 174.700 0.139 0.000 1.088 164 T CA 0.425 62.581 62.100 0.093 0.000 1.120 164 T CB 0.480 69.381 68.868 0.056 0.000 1.000 164 T HN 0.808 nan 8.240 nan 0.000 0.550 165 E N 1.326 121.592 120.200 0.109 0.000 2.313 165 E HA 0.159 4.509 4.350 0.000 0.000 0.272 165 E C -0.018 176.512 176.600 -0.116 0.000 1.038 165 E CA -0.374 56.102 56.400 0.128 0.000 0.863 165 E CB 0.693 30.532 29.700 0.232 0.000 1.060 165 E HN 0.503 nan 8.360 nan 0.000 0.402 166 Q N 2.279 121.783 119.800 -0.495 0.000 2.304 166 Q HA -0.116 4.224 4.340 0.000 0.000 0.315 166 Q C -0.672 174.914 176.000 -0.691 0.000 1.075 166 Q CA 0.325 55.514 55.803 -1.023 0.000 0.988 166 Q CB 0.407 28.272 28.738 -1.454 0.000 1.146 166 Q HN 0.527 nan 8.270 nan 0.000 0.383 167 D N 0.927 121.037 120.400 -0.484 0.000 2.399 167 D HA -0.019 4.621 4.640 0.000 0.000 0.241 167 D C 0.721 176.930 176.300 -0.152 0.000 1.133 167 D CA 0.577 54.438 54.000 -0.232 0.000 0.890 167 D CB 0.928 41.615 40.800 -0.189 0.000 1.201 167 D HN 0.563 nan 8.370 nan 0.000 0.432 168 S N 2.546 118.231 115.700 -0.024 0.000 2.446 168 S HA -0.034 4.436 4.470 0.000 0.000 0.225 168 S C 1.430 176.037 174.600 0.012 0.000 1.016 168 S CA 0.416 58.644 58.200 0.047 0.000 0.943 168 S CB 0.073 63.325 63.200 0.087 0.000 0.786 168 S HN 0.418 nan 8.310 nan 0.000 0.508 169 K N 1.465 121.854 120.400 -0.019 0.000 2.054 169 K HA 0.012 4.332 4.320 0.000 0.000 0.207 169 K C 1.571 178.142 176.600 -0.048 0.000 1.031 169 K CA 1.432 57.706 56.287 -0.022 0.000 0.952 169 K CB -0.232 32.258 32.500 -0.017 0.000 0.775 169 K HN 0.505 nan 8.250 nan 0.000 0.447 170 D N -0.880 119.477 120.400 -0.072 0.000 2.367 170 D HA 0.033 4.673 4.640 0.000 0.000 0.207 170 D C 0.018 176.229 176.300 -0.148 0.000 1.034 170 D CA 0.163 54.109 54.000 -0.090 0.000 0.861 170 D CB 0.479 41.239 40.800 -0.067 0.000 0.943 170 D HN -0.012 nan 8.370 nan 0.000 0.515 171 S N -1.085 114.498 115.700 -0.194 0.000 3.482 171 S HA -0.178 4.292 4.470 0.000 0.000 0.294 171 S C 0.533 174.906 174.600 -0.378 0.000 1.244 171 S CA 0.894 58.913 58.200 -0.302 0.000 0.911 171 S CB -2.728 60.314 63.200 -0.263 0.000 1.070 171 S HN 0.845 nan 8.310 nan 0.000 0.614 172 T N -1.015 113.353 114.554 -0.311 0.000 2.847 172 T HA 0.713 5.063 4.350 0.000 0.000 0.279 172 T C -0.085 174.291 174.700 -0.539 0.000 0.984 172 T CA -0.489 61.441 62.100 -0.283 0.000 0.988 172 T CB 0.845 69.638 68.868 -0.126 0.000 1.040 172 T HN 0.212 nan 8.240 nan 0.000 0.528 173 Y N -0.662 119.371 120.300 -0.444 0.000 2.602 173 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 173 Y C 0.645 176.127 175.900 -0.696 0.000 1.114 173 Y CA -0.844 56.886 58.100 -0.617 0.000 1.182 173 Y CB 2.389 40.343 38.460 -0.843 0.000 1.305 173 Y HN 0.777 nan 8.280 nan 0.000 0.502 174 S N 1.297 116.899 115.700 -0.163 0.000 2.595 174 S HA 0.748 5.218 4.470 0.000 0.000 0.281 174 S C -1.827 172.917 174.600 0.239 0.000 1.117 174 S CA -0.818 57.441 58.200 0.098 0.000 0.873 174 S CB 2.166 65.425 63.200 0.098 0.000 1.108 174 S HN 0.567 nan 8.310 nan 0.000 0.477 175 L N 1.983 123.421 121.223 0.358 0.000 2.513 175 L HA 0.713 5.053 4.340 0.000 0.000 0.261 175 L C -1.136 175.850 176.870 0.193 0.000 0.945 175 L CA -0.201 54.803 54.840 0.272 0.000 0.848 175 L CB 1.987 44.250 42.059 0.341 0.000 1.334 175 L HN 0.797 nan 8.230 nan 0.000 0.407 176 S N 2.404 118.195 115.700 0.153 0.000 2.473 176 S HA 0.671 5.141 4.470 0.000 0.000 0.307 176 S C -0.773 173.925 174.600 0.165 0.000 1.094 176 S CA -0.517 57.776 58.200 0.155 0.000 1.070 176 S CB 1.842 65.118 63.200 0.127 0.000 1.019 176 S HN 0.611 nan 8.310 nan 0.000 0.480 177 S N 2.276 118.107 115.700 0.218 0.000 2.449 177 S HA 0.659 5.129 4.470 0.000 0.000 0.310 177 S C -0.761 174.111 174.600 0.453 0.000 1.096 177 S CA -0.478 57.911 58.200 0.315 0.000 1.095 177 S CB 0.814 64.202 63.200 0.313 0.000 1.007 177 S HN 0.823 nan 8.310 nan 0.000 0.474 178 T N 5.348 120.085 114.554 0.305 0.000 2.893 178 T HA 0.320 4.670 4.350 0.000 0.000 0.324 178 T C -0.618 174.057 174.700 -0.040 0.000 1.082 178 T CA -0.408 61.781 62.100 0.149 0.000 0.983 178 T CB 0.591 69.500 68.868 0.069 0.000 1.005 178 T HN 0.474 nan 8.240 nan 0.000 0.475 179 L N 4.688 125.700 121.223 -0.352 0.000 2.283 179 L HA 0.422 4.762 4.340 0.000 0.000 0.287 179 L C -0.030 176.614 176.870 -0.375 0.000 1.073 179 L CA 0.333 54.773 54.840 -0.666 0.000 0.822 179 L CB 0.175 41.278 42.059 -1.593 0.000 1.186 179 L HN 0.546 nan 8.230 nan 0.000 0.436 180 T N 6.336 120.754 114.554 -0.227 0.000 2.795 180 T HA 0.689 5.039 4.350 0.000 0.000 0.282 180 T C -0.145 174.489 174.700 -0.109 0.000 0.980 180 T CA -0.452 61.559 62.100 -0.149 0.000 1.012 180 T CB 1.022 69.835 68.868 -0.092 0.000 0.936 180 T HN 0.451 nan 8.240 nan 0.000 0.457 181 L N 1.377 122.547 121.223 -0.089 0.000 2.397 181 L HA 0.632 4.972 4.340 0.000 0.000 0.251 181 L C 0.384 177.249 176.870 -0.007 0.000 1.064 181 L CA -1.321 53.508 54.840 -0.017 0.000 0.859 181 L CB 2.169 44.261 42.059 0.056 0.000 1.468 181 L HN 0.720 nan 8.230 nan 0.000 0.411 182 S N -0.897 114.826 115.700 0.038 0.000 2.632 182 S HA 0.214 4.684 4.470 0.000 0.000 0.267 182 S C 0.686 175.337 174.600 0.084 0.000 1.276 182 S CA -0.569 57.655 58.200 0.041 0.000 0.998 182 S CB 1.592 64.819 63.200 0.045 0.000 0.953 182 S HN 0.711 nan 8.310 nan 0.000 0.547 183 K N 0.744 121.184 120.400 0.067 0.000 2.057 183 K HA -0.141 4.179 4.320 0.000 0.000 0.207 183 K C 2.164 178.860 176.600 0.160 0.000 1.049 183 K CA 1.446 57.802 56.287 0.116 0.000 0.931 183 K CB -0.907 31.636 32.500 0.071 0.000 0.714 183 K HN 0.792 nan 8.250 nan 0.000 0.440 184 A N 1.090 123.971 122.820 0.103 0.000 1.873 184 A HA -0.204 4.116 4.320 0.000 0.000 0.215 184 A C 1.840 179.482 177.584 0.095 0.000 1.186 184 A CA 2.091 54.176 52.037 0.080 0.000 0.616 184 A CB -0.708 18.322 19.000 0.050 0.000 0.823 184 A HN 0.497 nan 8.150 nan 0.000 0.442 185 D N -2.318 118.157 120.400 0.126 0.000 2.144 185 D HA -0.174 4.466 4.640 0.000 0.000 0.200 185 D C 1.709 178.174 176.300 0.275 0.000 0.978 185 D CA 1.340 55.441 54.000 0.167 0.000 0.833 185 D CB -0.193 40.703 40.800 0.160 0.000 0.961 185 D HN 0.571 nan 8.370 nan 0.000 0.470 186 Y N 0.982 121.377 120.300 0.158 0.000 2.224 186 Y HA -0.082 4.468 4.550 0.000 0.000 0.289 186 Y C 1.722 177.758 175.900 0.227 0.000 1.146 186 Y CA 1.125 59.357 58.100 0.220 0.000 1.182 186 Y CB 0.203 38.703 38.460 0.066 0.000 0.983 186 Y HN -0.088 nan 8.280 nan 0.000 0.524 187 E N 0.284 120.532 120.200 0.080 0.000 2.511 187 E HA -0.106 4.244 4.350 0.000 0.000 0.196 187 E C 0.976 177.523 176.600 -0.088 0.000 1.066 187 E CA 0.456 56.834 56.400 -0.037 0.000 0.871 187 E CB 0.218 29.947 29.700 0.047 0.000 0.863 187 E HN 0.214 nan 8.360 nan 0.000 0.520 188 K N 0.076 120.403 120.400 -0.122 0.000 2.399 188 K HA 0.120 4.440 4.320 0.000 0.000 0.204 188 K C -0.911 175.326 176.600 -0.604 0.000 1.023 188 K CA 0.092 56.195 56.287 -0.307 0.000 1.127 188 K CB 0.122 32.429 32.500 -0.321 0.000 0.856 188 K HN 0.034 nan 8.250 nan 0.000 0.514 189 H N -1.495 117.504 119.070 -0.119 0.000 2.961 189 H HA 0.261 4.817 4.556 0.000 0.000 0.371 189 H C 0.296 175.470 175.328 -0.257 0.000 1.190 189 H CA -0.815 55.104 56.048 -0.215 0.000 1.138 189 H CB 1.927 31.494 29.762 -0.324 0.000 1.816 189 H HN -0.077 nan 8.280 nan 0.000 0.551 190 K N 0.546 120.856 120.400 -0.150 0.000 2.286 190 K HA 0.225 4.545 4.320 0.000 0.000 0.203 190 K C -0.298 176.167 176.600 -0.224 0.000 1.078 190 K CA 0.420 56.623 56.287 -0.140 0.000 0.957 190 K CB 0.610 33.056 32.500 -0.089 0.000 1.018 190 K HN 0.177 nan 8.250 nan 0.000 0.484 191 V N 2.907 122.626 119.914 -0.326 0.000 2.364 191 V HA 0.266 4.386 4.120 0.000 0.000 0.272 191 V C -1.279 174.480 176.094 -0.559 0.000 1.036 191 V CA -0.576 61.524 62.300 -0.333 0.000 0.880 191 V CB 0.277 31.979 31.823 -0.202 0.000 0.991 191 V HN 0.141 nan 8.190 nan 0.000 0.460 192 Y N 2.968 123.012 120.300 -0.426 0.000 2.364 192 Y HA 0.777 5.327 4.550 -0.000 0.000 0.340 192 Y C 0.291 176.139 175.900 -0.088 0.000 0.975 192 Y CA -0.514 57.416 58.100 -0.283 0.000 1.089 192 Y CB 2.190 40.367 38.460 -0.471 0.000 1.192 192 Y HN 0.700 nan 8.280 nan 0.000 0.454 193 A N 1.708 124.691 122.820 0.272 0.000 2.517 193 A HA 0.687 5.007 4.320 0.000 0.000 0.297 193 A C -1.214 176.441 177.584 0.119 0.000 1.050 193 A CA -0.821 51.320 52.037 0.174 0.000 0.694 193 A CB 0.294 19.320 19.000 0.043 0.000 1.277 193 A HN 0.956 nan 8.150 nan 0.000 0.400 194 c N 0.642 119.144 118.600 -0.163 0.000 2.382 194 c HA 0.856 5.426 4.570 0.000 0.000 0.327 194 c C -0.203 173.700 174.090 -0.311 0.000 1.250 194 c CA -0.625 55.380 56.329 -0.539 0.000 1.707 194 c CB 0.668 42.485 42.510 -1.155 0.000 2.272 194 c HN 0.951 nan 8.230 nan 0.000 0.506 195 E N 2.394 122.429 120.200 -0.275 0.000 2.114 195 E HA 0.526 4.876 4.350 0.000 0.000 0.266 195 E C -1.073 175.415 176.600 -0.187 0.000 0.896 195 E CA -0.342 55.953 56.400 -0.176 0.000 0.750 195 E CB 1.396 31.029 29.700 -0.113 0.000 1.121 195 E HN 0.729 nan 8.360 nan 0.000 0.413 196 V N 4.204 124.013 119.914 -0.175 0.000 2.432 196 V HA 0.283 4.403 4.120 0.000 0.000 0.275 196 V C -0.058 175.964 176.094 -0.119 0.000 1.043 196 V CA -0.337 61.858 62.300 -0.176 0.000 0.925 196 V CB 1.539 33.241 31.823 -0.201 0.000 0.985 196 V HN 0.690 nan 8.190 nan 0.000 0.466 197 T N 4.435 118.928 114.554 -0.101 0.000 2.815 197 T HA 0.569 4.919 4.350 0.000 0.000 0.289 197 T C -0.842 173.861 174.700 0.005 0.000 1.000 197 T CA -0.430 61.640 62.100 -0.050 0.000 0.958 197 T CB 0.839 69.678 68.868 -0.049 0.000 0.944 197 T HN 0.781 nan 8.240 nan 0.000 0.442 198 H N 0.959 119.960 119.070 -0.116 0.000 2.961 198 H HA 0.343 4.899 4.556 -0.000 0.000 0.371 198 H C 0.796 176.090 175.328 -0.057 0.000 1.190 198 H CA -0.768 55.214 56.048 -0.111 0.000 1.138 198 H CB 2.095 31.763 29.762 -0.156 0.000 1.816 198 H HN 0.539 nan 8.280 nan 0.000 0.551 199 Q N 2.204 121.629 119.800 -0.625 0.000 2.234 199 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 199 Q C 1.345 177.156 176.000 -0.315 0.000 0.980 199 Q CA 1.875 57.425 55.803 -0.422 0.000 0.869 199 Q CB -0.153 28.342 28.738 -0.405 0.000 0.912 199 Q HN 0.909 nan 8.270 nan 0.000 0.436 200 G N 1.773 110.336 108.800 -0.394 0.000 2.556 200 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 200 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 200 G C 0.766 175.676 174.900 0.016 0.000 1.258 200 G CA 0.613 45.699 45.100 -0.025 0.000 0.811 200 G HN 0.396 nan 8.290 nan 0.000 0.557 201 L N 1.109 122.364 121.223 0.054 0.000 2.461 201 L HA 0.327 4.667 4.340 0.000 0.000 0.272 201 L C 1.378 178.243 176.870 -0.008 0.000 1.197 201 L CA 0.702 55.554 54.840 0.021 0.000 0.836 201 L CB 0.552 42.620 42.059 0.015 0.000 1.105 201 L HN 0.319 nan 8.230 nan 0.000 0.477 202 S N 1.078 116.771 115.700 -0.011 0.000 2.388 202 S HA -0.066 4.404 4.470 0.000 0.000 0.223 202 S C 1.069 175.656 174.600 -0.021 0.000 1.034 202 S CA 0.477 58.667 58.200 -0.018 0.000 0.963 202 S CB -0.123 63.069 63.200 -0.014 0.000 0.827 202 S HN 0.744 nan 8.310 nan 0.000 0.481 203 S N 3.114 118.801 115.700 -0.022 0.000 2.448 203 S HA 0.505 4.975 4.470 0.000 0.000 0.320 203 S C -2.962 171.618 174.600 -0.033 0.000 1.071 203 S CA -1.870 56.314 58.200 -0.026 0.000 1.113 203 S CB 0.226 63.411 63.200 -0.025 0.000 0.972 203 S HN 0.050 nan 8.310 nan 0.000 0.465 204 P HA -0.060 nan 4.420 nan 0.000 0.251 204 P C -0.393 176.873 177.300 -0.057 0.000 1.154 204 P CA 0.271 63.343 63.100 -0.047 0.000 0.805 204 P CB 0.085 31.757 31.700 -0.047 0.000 0.759 205 V N 4.949 124.823 119.914 -0.067 0.000 2.686 205 V HA 0.235 4.355 4.120 0.000 0.000 0.295 205 V C 0.134 176.172 176.094 -0.094 0.000 1.055 205 V CA 0.565 62.818 62.300 -0.077 0.000 1.050 205 V CB 0.943 32.714 31.823 -0.087 0.000 0.984 205 V HN 0.510 nan 8.190 nan 0.000 0.482 206 T N 6.401 120.905 114.554 -0.084 0.000 2.841 206 T HA 0.571 4.921 4.350 0.000 0.000 0.283 206 T C -0.879 173.776 174.700 -0.076 0.000 1.000 206 T CA -0.684 61.365 62.100 -0.085 0.000 0.977 206 T CB 1.657 70.487 68.868 -0.063 0.000 0.979 206 T HN 0.642 nan 8.240 nan 0.000 0.446 207 K N 1.712 122.067 120.400 -0.075 0.000 2.378 207 K HA 0.763 5.083 4.320 0.000 0.000 0.252 207 K C -0.923 175.699 176.600 0.037 0.000 0.931 207 K CA -0.469 55.794 56.287 -0.041 0.000 0.794 207 K CB 1.532 33.983 32.500 -0.082 0.000 1.181 207 K HN 0.821 nan 8.250 nan 0.000 0.425 208 S N 1.632 117.390 115.700 0.097 0.000 2.596 208 S HA 0.832 5.302 4.470 0.000 0.000 0.270 208 S C -1.248 173.519 174.600 0.278 0.000 1.155 208 S CA -0.986 57.315 58.200 0.168 0.000 0.827 208 S CB 0.847 64.081 63.200 0.056 0.000 1.130 208 S HN 0.547 nan 8.310 nan 0.000 0.467 209 F N -0.879 119.151 119.950 0.133 0.000 2.686 209 F HA 0.812 5.339 4.527 -0.000 0.000 0.311 209 F C -1.714 174.182 175.800 0.160 0.000 1.128 209 F CA -0.987 57.090 58.000 0.128 0.000 0.946 209 F CB 1.167 40.247 39.000 0.134 0.000 1.336 209 F HN 0.523 nan 8.300 nan 0.000 0.457 210 N N 1.655 120.480 118.700 0.209 0.000 2.314 210 N HA 0.397 5.137 4.740 0.000 0.000 0.294 210 N C -0.911 174.753 175.510 0.257 0.000 1.029 210 N CA -0.893 52.219 53.050 0.102 0.000 0.845 210 N CB 2.369 40.894 38.487 0.064 0.000 1.321 210 N HN 0.876 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.629 120.500 0.215 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 0.243 0.000 0.921 211 R CB 0.000 30.413 30.300 0.188 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535