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_E 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 0.000 176.315 176.300 0.024 0.000 2.045 1 D CA 0.000 54.015 54.000 0.026 0.000 0.868 1 D CB 0.000 40.848 40.800 0.081 0.000 0.688 2 I N 1.699 122.287 120.570 0.031 0.000 2.352 2 I HA 0.245 4.415 4.170 0.000 0.000 0.290 2 I C 0.201 176.335 176.117 0.028 0.000 1.036 2 I CA -0.055 61.258 61.300 0.021 0.000 1.336 2 I CB 1.012 39.016 38.000 0.006 0.000 1.407 2 I HN 0.180 nan 8.210 nan 0.000 0.497 3 Q N 6.037 125.856 119.800 0.031 0.000 2.331 3 Q HA 0.480 4.820 4.340 0.000 0.000 0.257 3 Q C -1.017 175.007 176.000 0.040 0.000 0.957 3 Q CA -0.371 55.454 55.803 0.037 0.000 0.923 3 Q CB 0.956 29.718 28.738 0.040 0.000 1.212 3 Q HN 0.387 nan 8.270 nan 0.000 0.443 4 M N 2.619 122.242 119.600 0.037 0.000 2.113 4 M HA 0.327 4.807 4.480 0.000 0.000 0.352 4 M C -0.694 175.647 176.300 0.068 0.000 1.170 4 M CA -0.147 55.176 55.300 0.039 0.000 1.053 4 M CB 1.051 33.650 32.600 -0.003 0.000 1.601 4 M HN 0.451 nan 8.290 nan 0.000 0.459 5 T N 3.542 118.146 114.554 0.083 0.000 2.842 5 T HA 0.416 4.766 4.350 0.000 0.000 0.308 5 T C 0.073 174.843 174.700 0.117 0.000 1.041 5 T CA -0.627 61.529 62.100 0.092 0.000 0.964 5 T CB 1.000 69.915 68.868 0.080 0.000 0.972 5 T HN 0.491 nan 8.240 nan 0.000 0.460 6 Q N 1.759 121.635 119.800 0.128 0.000 2.259 6 Q HA 0.591 4.931 4.340 0.000 0.000 0.249 6 Q C -0.218 175.863 176.000 0.135 0.000 0.914 6 Q CA -0.451 55.450 55.803 0.163 0.000 0.904 6 Q CB 1.331 30.180 28.738 0.184 0.000 1.213 6 Q HN 0.626 nan 8.270 nan 0.000 0.428 7 S N 2.614 118.399 115.700 0.142 0.000 2.547 7 S HA 0.635 5.105 4.470 0.000 0.000 0.281 7 S C -2.613 172.046 174.600 0.098 0.000 1.118 7 S CA -1.611 56.651 58.200 0.104 0.000 0.947 7 S CB 1.226 64.477 63.200 0.086 0.000 1.053 7 S HN 0.301 nan 8.310 nan 0.000 0.482 8 P HA 0.438 nan 4.420 nan 0.000 0.297 8 P C 0.263 177.608 177.300 0.075 0.000 1.303 8 P CA -0.457 62.683 63.100 0.067 0.000 0.753 8 P CB 0.460 32.193 31.700 0.054 0.000 1.281 9 S N -1.571 114.169 115.700 0.066 0.000 2.371 9 S HA 0.052 4.522 4.470 0.000 0.000 0.219 9 S C 1.044 175.683 174.600 0.065 0.000 1.040 9 S CA 0.792 59.031 58.200 0.064 0.000 0.958 9 S CB -0.452 62.783 63.200 0.058 0.000 0.860 9 S HN 0.709 nan 8.310 nan 0.000 0.487 10 S N 0.456 116.196 115.700 0.067 0.000 2.751 10 S HA 0.834 5.304 4.470 0.000 0.000 0.310 10 S C -1.229 173.418 174.600 0.079 0.000 1.128 10 S CA -0.736 57.512 58.200 0.080 0.000 0.931 10 S CB 1.860 65.110 63.200 0.083 0.000 1.177 10 S HN 0.336 nan 8.310 nan 0.000 0.530 11 L N 0.821 122.101 121.223 0.095 0.000 2.830 11 L HA 0.605 4.945 4.340 0.000 0.000 0.259 11 L C -1.269 175.665 176.870 0.108 0.000 0.926 11 L CA 0.123 55.013 54.840 0.084 0.000 0.993 11 L CB 1.398 43.494 42.059 0.062 0.000 1.589 11 L HN 1.135 nan 8.230 nan 0.000 0.460 12 S N 3.428 119.186 115.700 0.097 0.000 2.500 12 S HA 1.061 5.531 4.470 0.000 0.000 0.301 12 S C -0.536 174.109 174.600 0.075 0.000 1.092 12 S CA 0.070 58.337 58.200 0.112 0.000 1.030 12 S CB 1.913 65.198 63.200 0.142 0.000 1.031 12 S HN 1.733 nan 8.310 nan 0.000 0.483 13 A N 2.085 124.942 122.820 0.062 0.000 2.566 13 A HA 0.874 5.194 4.320 0.000 0.000 0.292 13 A C -0.112 177.480 177.584 0.015 0.000 1.112 13 A CA -0.867 51.186 52.037 0.027 0.000 0.707 13 A CB 1.261 20.262 19.000 0.002 0.000 1.302 13 A HN 0.848 nan 8.150 nan 0.000 0.409 14 S N -0.650 115.047 115.700 -0.005 0.000 2.645 14 S HA 0.446 4.916 4.470 0.000 0.000 0.266 14 S C 0.179 174.758 174.600 -0.035 0.000 1.258 14 S CA -0.525 57.660 58.200 -0.025 0.000 0.990 14 S CB 1.043 64.228 63.200 -0.025 0.000 0.967 14 S HN 0.705 nan 8.310 nan 0.000 0.556 15 V N 1.816 121.702 119.914 -0.047 0.000 2.485 15 V HA 0.443 4.563 4.120 0.000 0.000 0.287 15 V C 1.401 177.469 176.094 -0.044 0.000 1.022 15 V CA 1.131 63.403 62.300 -0.045 0.000 1.067 15 V CB -0.355 31.437 31.823 -0.051 0.000 0.967 15 V HN 1.257 nan 8.190 nan 0.000 0.479 16 G N 3.922 112.693 108.800 -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 -0.048 174.817 174.900 -0.057 0.000 0.991 16 G CA 0.035 45.103 45.100 -0.053 0.000 0.629 16 G HN 0.675 nan 8.290 nan 0.000 0.517 17 D N 0.021 120.388 120.400 -0.054 0.000 2.360 17 D HA 0.513 5.153 4.640 0.000 0.000 0.242 17 D C 0.853 177.108 176.300 -0.075 0.000 1.184 17 D CA -0.079 53.889 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 0.320 nan 8.370 nan 0.000 0.447 18 R N 0.495 120.951 120.500 -0.073 0.000 2.254 18 R HA 0.484 4.824 4.340 0.000 0.000 0.318 18 R C -1.287 174.957 176.300 -0.094 0.000 1.031 18 R CA -0.539 55.505 56.100 -0.092 0.000 0.905 18 R CB 0.655 30.908 30.300 -0.078 0.000 1.050 18 R HN 0.151 nan 8.270 nan 0.000 0.456 19 V N 3.335 123.171 119.914 -0.129 0.000 2.555 19 V HA 0.423 4.543 4.120 0.000 0.000 0.302 19 V C -0.558 175.443 176.094 -0.156 0.000 1.038 19 V CA -0.546 61.675 62.300 -0.132 0.000 0.887 19 V CB 2.292 34.019 31.823 -0.160 0.000 0.991 19 V HN 0.862 nan 8.190 nan 0.000 0.434 20 T N 5.308 119.788 114.554 -0.123 0.000 2.906 20 T HA 0.639 4.989 4.350 0.000 0.000 0.302 20 T C -0.565 174.073 174.700 -0.103 0.000 1.002 20 T CA -0.197 61.829 62.100 -0.123 0.000 0.988 20 T CB 0.980 69.800 68.868 -0.079 0.000 0.972 20 T HN 0.343 nan 8.240 nan 0.000 0.447 21 I N 3.693 124.170 120.570 -0.155 0.000 2.378 21 I HA 0.427 4.597 4.170 0.000 0.000 0.291 21 I C 0.714 176.836 176.117 0.009 0.000 0.992 21 I CA -0.667 60.589 61.300 -0.074 0.000 1.154 21 I CB 1.802 39.730 38.000 -0.119 0.000 1.315 21 I HN 0.698 nan 8.210 nan 0.000 0.448 22 T N 2.223 116.862 114.554 0.141 0.000 2.925 22 T HA 0.555 4.905 4.350 0.000 0.000 0.285 22 T C -0.680 174.236 174.700 0.360 0.000 1.021 22 T CA -0.762 61.477 62.100 0.232 0.000 1.042 22 T CB 1.789 70.739 68.868 0.137 0.000 1.037 22 T HN 0.685 nan 8.240 nan 0.000 0.481 23 c N 3.667 122.522 118.600 0.425 0.000 2.522 23 c HA 0.676 5.246 4.570 0.000 0.000 0.344 23 c C -0.332 173.941 174.090 0.304 0.000 1.104 23 c CA -0.698 55.834 56.329 0.337 0.000 1.317 23 c CB 0.186 42.853 42.510 0.263 0.000 1.896 23 c HN 1.159 nan 8.230 nan 0.000 0.443 24 R N 4.494 125.117 120.500 0.205 0.000 2.255 24 R HA 0.694 5.034 4.340 0.000 0.000 0.326 24 R C -0.018 176.377 176.300 0.158 0.000 0.986 24 R CA -0.035 56.168 56.100 0.172 0.000 0.847 24 R CB 1.295 31.661 30.300 0.111 0.000 1.111 24 R HN 0.918 nan 8.270 nan 0.000 0.452 25 A N 2.532 125.473 122.820 0.202 0.000 2.316 25 A HA 0.227 4.547 4.320 0.000 0.000 0.284 25 A C 1.137 178.781 177.584 0.099 0.000 1.115 25 A CA -0.215 51.917 52.037 0.158 0.000 0.812 25 A CB 1.114 20.263 19.000 0.248 0.000 1.064 25 A HN 0.985 nan 8.150 nan 0.000 0.489 26 S N 1.206 116.947 115.700 0.068 0.000 2.355 26 S HA -0.075 4.395 4.470 0.000 0.000 0.222 26 S C 0.756 175.382 174.600 0.043 0.000 1.031 26 S CA 1.268 59.497 58.200 0.048 0.000 0.993 26 S CB -0.407 62.815 63.200 0.036 0.000 0.859 26 S HN 0.960 nan 8.310 nan 0.000 0.453 27 Q N 1.018 120.845 119.800 0.046 0.000 2.495 27 Q HA 0.556 4.896 4.340 0.000 0.000 0.287 27 Q C -0.944 175.090 176.000 0.057 0.000 1.078 27 Q CA -0.835 54.992 55.803 0.040 0.000 0.793 27 Q CB 1.492 30.245 28.738 0.026 0.000 1.459 27 Q HN 0.292 nan 8.270 nan 0.000 0.422 28 S N 0.105 115.836 115.700 0.051 0.000 2.626 28 S HA 0.025 4.495 4.470 0.000 0.000 0.303 28 S C 0.570 175.214 174.600 0.073 0.000 1.256 28 S CA -0.231 58.010 58.200 0.068 0.000 1.069 28 S CB 0.379 63.607 63.200 0.047 0.000 0.807 28 S HN 0.503 nan 8.310 nan 0.000 0.500 29 V N 3.030 123.012 119.914 0.115 0.000 3.643 29 V HA 0.136 4.256 4.120 0.000 0.000 0.280 29 V C 1.125 177.246 176.094 0.045 0.000 1.351 29 V CA 0.753 63.084 62.300 0.051 0.000 1.073 29 V CB -1.684 30.131 31.823 -0.013 0.000 0.863 29 V HN 1.437 nan 8.190 nan 0.000 0.436 30 S N 1.152 116.914 115.700 0.103 0.000 3.569 30 S HA -0.234 4.236 4.470 0.000 0.000 0.635 30 S C 0.503 175.194 174.600 0.151 0.000 2.396 30 S CA 0.458 58.716 58.200 0.096 0.000 2.612 30 S CB -1.556 61.678 63.200 0.055 0.000 0.331 30 S HN 1.488 nan 8.310 nan 0.000 1.764 31 S N 0.590 116.354 115.700 0.108 0.000 3.149 31 S HA 0.650 5.120 4.470 0.000 0.000 0.228 31 S C 0.197 174.783 174.600 -0.023 0.000 1.393 31 S CA 0.051 58.328 58.200 0.128 0.000 1.224 31 S CB -0.037 63.233 63.200 0.117 0.000 1.112 31 S HN 1.931 nan 8.310 nan 0.000 0.502 32 A N 1.287 123.972 122.820 -0.225 0.000 3.218 32 A HA 0.675 4.995 4.320 0.000 0.000 0.321 32 A C -0.335 176.547 177.584 -1.170 0.000 1.012 32 A CA -0.519 51.149 52.037 -0.615 0.000 0.948 32 A CB 0.187 18.896 19.000 -0.484 0.000 1.050 32 A HN 0.481 nan 8.150 nan 0.000 0.492 33 V N 0.151 119.604 119.914 -0.769 0.000 2.876 33 V HA 0.865 4.985 4.120 0.000 0.000 0.312 33 V C 0.080 176.013 176.094 -0.268 0.000 1.085 33 V CA -0.292 61.583 62.300 -0.708 0.000 0.945 33 V CB 1.875 33.099 31.823 -0.999 0.000 1.017 33 V HN 0.884 nan 8.190 nan 0.000 0.428 34 A N 2.697 125.407 122.820 -0.183 0.000 2.454 34 A HA 0.911 5.231 4.320 0.000 0.000 0.302 34 A C -2.011 175.471 177.584 -0.170 0.000 1.079 34 A CA -0.558 51.471 52.037 -0.013 0.000 0.731 34 A CB 1.334 20.419 19.000 0.142 0.000 1.299 34 A HN 0.780 nan 8.150 nan 0.000 0.413 35 W N 0.313 121.599 121.300 -0.024 0.000 2.632 35 W HA 0.677 5.337 4.660 0.000 0.000 0.328 35 W C -0.930 175.537 176.519 -0.088 0.000 1.044 35 W CA 0.061 57.465 57.345 0.099 0.000 1.225 35 W CB 1.466 30.996 29.460 0.117 0.000 1.396 35 W HN 0.645 nan 8.180 nan 0.000 0.499 36 Y N 0.832 121.366 120.300 0.389 0.000 2.598 36 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 36 Y C -0.111 175.889 175.900 0.165 0.000 1.038 36 Y CA -1.334 56.900 58.100 0.223 0.000 1.100 36 Y CB 2.215 40.795 38.460 0.201 0.000 1.281 36 Y HN 0.239 nan 8.280 nan 0.000 0.488 37 Q N 2.401 122.271 119.800 0.117 0.000 2.337 37 Q HA 0.240 4.580 4.340 0.000 0.000 0.264 37 Q C -1.714 174.188 176.000 -0.164 0.000 1.007 37 Q CA -0.653 55.007 55.803 -0.238 0.000 0.727 37 Q CB 1.713 30.254 28.738 -0.329 0.000 1.256 37 Q HN 0.783 nan 8.270 nan 0.000 0.467 38 Q N 3.637 123.337 119.800 -0.167 0.000 2.372 38 Q HA 0.290 4.630 4.340 0.000 0.000 0.259 38 Q C -1.029 174.849 176.000 -0.202 0.000 0.993 38 Q CA -0.506 55.241 55.803 -0.093 0.000 0.854 38 Q CB 1.068 29.847 28.738 0.067 0.000 1.231 38 Q HN 0.378 nan 8.270 nan 0.000 0.462 39 K N 3.379 123.672 120.400 -0.178 0.000 2.187 39 K HA 0.245 4.565 4.320 0.000 0.000 0.247 39 K C -2.444 174.084 176.600 -0.120 0.000 1.019 39 K CA -1.286 54.888 56.287 -0.188 0.000 0.893 39 K CB 0.239 32.680 32.500 -0.098 0.000 1.025 39 K HN 0.403 nan 8.250 nan 0.000 0.500 40 P HA 0.121 nan 4.420 nan 0.000 0.271 40 P C -0.062 177.244 177.300 0.011 0.000 1.226 40 P CA 0.233 63.331 63.100 -0.002 0.000 0.765 40 P CB 0.793 32.551 31.700 0.096 0.000 0.835 41 G N 1.694 110.495 108.800 0.003 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 0.035 174.928 174.900 -0.012 0.000 0.994 41 G CA 0.074 45.175 45.100 0.000 0.000 0.698 41 G HN 0.564 nan 8.290 nan 0.000 0.521 42 K N -0.750 119.636 120.400 -0.024 0.000 2.433 42 K HA 0.788 5.108 4.320 0.000 0.000 0.252 42 K C 0.182 176.755 176.600 -0.045 0.000 1.015 42 K CA -0.385 55.884 56.287 -0.030 0.000 0.860 42 K CB 1.955 34.440 32.500 -0.026 0.000 1.359 42 K HN 0.514 nan 8.250 nan 0.000 0.452 43 A N 1.576 124.368 122.820 -0.045 0.000 2.304 43 A HA 0.495 4.815 4.320 0.000 0.000 0.271 43 A C -2.339 175.216 177.584 -0.048 0.000 1.091 43 A CA -1.221 50.780 52.037 -0.059 0.000 0.812 43 A CB -0.460 18.508 19.000 -0.054 0.000 1.056 43 A HN 0.338 nan 8.150 nan 0.000 0.489 44 P HA 0.166 nan 4.420 nan 0.000 0.267 44 P C -0.631 176.704 177.300 0.058 0.000 1.200 44 P CA 0.105 63.215 63.100 0.016 0.000 0.772 44 P CB 0.400 32.089 31.700 -0.018 0.000 0.855 45 K N 2.574 123.010 120.400 0.060 0.000 2.270 45 K HA 0.410 4.730 4.320 0.000 0.000 0.255 45 K C -1.003 175.563 176.600 -0.058 0.000 0.936 45 K CA -0.974 55.307 56.287 -0.010 0.000 0.809 45 K CB 0.833 33.302 32.500 -0.051 0.000 1.131 45 K HN 0.225 nan 8.250 nan 0.000 0.427 46 L N 5.814 126.895 121.223 -0.236 0.000 2.331 46 L HA 0.191 4.531 4.340 0.000 0.000 0.278 46 L C 0.048 176.728 176.870 -0.316 0.000 1.106 46 L CA 0.403 54.930 54.840 -0.522 0.000 0.824 46 L CB 0.656 42.264 42.059 -0.752 0.000 1.142 46 L HN 0.874 nan 8.230 nan 0.000 0.443 47 L N 4.593 125.676 121.223 -0.233 0.000 2.435 47 L HA 0.329 4.669 4.340 0.000 0.000 0.195 47 L C -0.023 176.896 176.870 0.082 0.000 1.072 47 L CA 0.127 54.920 54.840 -0.079 0.000 0.833 47 L CB 0.156 42.144 42.059 -0.118 0.000 1.081 47 L HN 0.438 nan 8.230 nan 0.000 0.485 48 I N -1.046 119.592 120.570 0.113 0.000 2.689 48 I HA 0.316 4.486 4.170 0.000 0.000 0.299 48 I C -0.890 175.360 176.117 0.221 0.000 1.059 48 I CA -0.637 60.777 61.300 0.190 0.000 1.055 48 I CB 2.157 40.315 38.000 0.263 0.000 1.243 48 I HN -0.010 nan 8.210 nan 0.000 0.425 49 Y N 1.146 121.513 120.300 0.111 0.000 2.665 49 Y HA 0.616 5.166 4.550 0.000 0.000 0.336 49 Y C 0.624 176.614 175.900 0.151 0.000 1.085 49 Y CA -1.997 56.176 58.100 0.121 0.000 1.096 49 Y CB 0.718 39.237 38.460 0.098 0.000 1.301 49 Y HN 0.429 nan 8.280 nan 0.000 0.493 50 S N 0.353 116.219 115.700 0.277 0.000 3.425 50 S HA -0.130 4.340 4.470 0.000 0.000 0.377 50 S C 1.067 175.695 174.600 0.045 0.000 0.989 50 S CA 1.853 60.128 58.200 0.125 0.000 1.183 50 S CB -1.730 61.538 63.200 0.113 0.000 0.908 50 S HN 2.140 nan 8.310 nan 0.000 0.472 51 A N -1.521 121.339 122.820 0.067 0.000 3.275 51 A HA -0.359 3.961 4.320 0.000 0.000 0.241 51 A C 1.786 179.493 177.584 0.205 0.000 0.607 51 A CA 2.581 54.726 52.037 0.181 0.000 1.181 51 A CB -2.403 16.767 19.000 0.282 0.000 1.304 51 A HN 1.957 nan 8.150 nan 0.000 0.682 52 S N -1.621 114.122 115.700 0.072 0.000 2.769 52 S HA 0.418 4.888 4.470 0.000 0.000 0.258 52 S C 0.710 175.276 174.600 -0.056 0.000 1.080 52 S CA 1.117 59.337 58.200 0.034 0.000 0.943 52 S CB -0.501 62.718 63.200 0.032 0.000 0.893 52 S HN 2.174 nan 8.310 nan 0.000 0.490 53 S N 2.581 118.161 115.700 -0.200 0.000 2.565 53 S HA 0.618 5.088 4.470 0.000 0.000 0.276 53 S C -0.482 173.941 174.600 -0.295 0.000 1.326 53 S CA -0.670 57.342 58.200 -0.314 0.000 1.045 53 S CB 0.791 63.667 63.200 -0.539 0.000 0.918 53 S HN 0.400 nan 8.310 nan 0.000 0.505 54 L N 3.388 124.553 121.223 -0.097 0.000 2.292 54 L HA 0.439 4.779 4.340 0.000 0.000 0.284 54 L C -0.471 176.519 176.870 0.201 0.000 1.065 54 L CA -0.721 54.154 54.840 0.058 0.000 0.806 54 L CB 0.531 42.631 42.059 0.068 0.000 1.175 54 L HN 0.808 nan 8.230 nan 0.000 0.431 55 Y N 3.255 123.666 120.300 0.185 0.000 2.397 55 Y HA 0.146 4.696 4.550 0.000 0.000 0.335 55 Y C 0.794 176.764 175.900 0.116 0.000 1.213 55 Y CA 0.292 58.532 58.100 0.232 0.000 1.391 55 Y CB 0.889 39.429 38.460 0.134 0.000 1.293 55 Y HN 0.728 nan 8.280 nan 0.000 0.557 56 S N 3.435 118.748 115.700 -0.645 0.000 2.515 56 S HA 0.340 4.810 4.470 0.000 0.000 0.285 56 S C 0.912 175.354 174.600 -0.263 0.000 1.265 56 S CA 0.837 58.779 58.200 -0.430 0.000 1.079 56 S CB -0.887 62.009 63.200 -0.507 0.000 0.877 56 S HN 1.475 nan 8.310 nan 0.000 0.493 57 G N 3.072 111.825 108.800 -0.078 0.000 2.176 57 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 57 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 57 G C 0.014 174.949 174.900 0.058 0.000 0.986 57 G CA -0.027 45.072 45.100 -0.002 0.000 0.643 57 G HN 0.969 nan 8.290 nan 0.000 0.522 58 V N 3.285 123.249 119.914 0.084 0.000 2.498 58 V HA 0.468 4.588 4.120 0.000 0.000 0.279 58 V C -0.934 175.249 176.094 0.147 0.000 1.048 58 V CA -1.299 61.066 62.300 0.107 0.000 0.967 58 V CB 1.213 33.098 31.823 0.104 0.000 0.988 58 V HN 0.257 nan 8.190 nan 0.000 0.473 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.867 178.297 177.300 0.217 0.000 1.215 59 P CA -0.087 63.134 63.100 0.203 0.000 0.780 59 P CB 0.644 32.480 31.700 0.227 0.000 0.898 60 S N 2.292 118.058 115.700 0.110 0.000 2.447 60 S HA -0.186 4.284 4.470 0.000 0.000 0.233 60 S C 1.698 176.319 174.600 0.034 0.000 1.006 60 S CA 0.562 58.805 58.200 0.071 0.000 0.957 60 S CB -0.743 62.474 63.200 0.030 0.000 0.773 60 S HN 0.586 nan 8.310 nan 0.000 0.507 61 R N 0.397 120.881 120.500 -0.026 0.000 2.105 61 R HA -0.011 4.329 4.340 0.000 0.000 0.239 61 R C -0.113 176.041 176.300 -0.243 0.000 1.135 61 R CA 0.687 56.682 56.100 -0.174 0.000 0.967 61 R CB -1.024 29.104 30.300 -0.286 0.000 0.861 61 R HN 0.416 nan 8.270 nan 0.000 0.442 62 F N 2.631 122.562 119.950 -0.031 0.000 2.543 62 F HA 0.114 4.641 4.527 0.000 0.000 0.375 62 F C 0.406 176.170 175.800 -0.060 0.000 1.075 62 F CA 0.275 58.243 58.000 -0.053 0.000 1.225 62 F CB 1.049 40.049 39.000 0.001 0.000 1.099 62 F HN 0.135 nan 8.300 nan 0.000 0.561 63 S N 1.526 117.252 115.700 0.043 0.000 2.649 63 S HA 0.697 5.167 4.470 0.000 0.000 0.274 63 S C -0.557 174.003 174.600 -0.067 0.000 1.176 63 S CA -0.944 57.252 58.200 -0.006 0.000 0.988 63 S CB 1.039 64.219 63.200 -0.034 0.000 1.071 63 S HN 0.904 nan 8.310 nan 0.000 0.478 64 G N 1.461 110.247 108.800 -0.022 0.000 2.425 64 G HA2 0.710 4.670 3.960 0.000 0.000 0.302 64 G HA3 0.710 4.670 3.960 0.000 0.000 0.302 64 G C -0.325 174.608 174.900 0.055 0.000 1.159 64 G CA -0.439 44.663 45.100 0.004 0.000 0.865 64 G HN 1.552 nan 8.290 nan 0.000 0.515 65 S N 0.128 115.893 115.700 0.109 0.000 2.625 65 S HA 0.787 5.257 4.470 0.000 0.000 0.271 65 S C -0.853 173.831 174.600 0.139 0.000 1.161 65 S CA -1.076 57.178 58.200 0.090 0.000 0.820 65 S CB 2.436 65.648 63.200 0.021 0.000 1.137 65 S HN 0.862 nan 8.310 nan 0.000 0.470 66 R N -0.460 120.067 120.500 0.044 0.000 2.771 66 R HA 0.701 5.041 4.340 0.000 0.000 0.274 66 R C -1.431 174.784 176.300 -0.141 0.000 0.987 66 R CA -0.435 55.616 56.100 -0.083 0.000 0.908 66 R CB 2.167 32.443 30.300 -0.039 0.000 1.213 66 R HN 0.758 nan 8.270 nan 0.000 0.468 67 S N 1.627 117.171 115.700 -0.259 0.000 2.472 67 S HA 0.272 4.742 4.470 0.000 0.000 0.191 67 S C 0.207 174.675 174.600 -0.219 0.000 1.244 67 S CA 0.340 58.431 58.200 -0.181 0.000 1.227 67 S CB 0.322 63.450 63.200 -0.121 0.000 1.381 67 S HN 1.026 nan 8.310 nan 0.000 0.394 68 G N 1.858 110.517 108.800 -0.235 0.000 2.258 68 G HA2 -0.322 3.638 3.960 0.000 0.000 0.274 68 G HA3 -0.322 3.638 3.960 0.000 0.000 0.274 68 G C 0.656 175.437 174.900 -0.197 0.000 1.021 68 G CA 1.301 46.295 45.100 -0.177 0.000 0.798 68 G HN 1.668 nan 8.290 nan 0.000 0.507 69 T N -5.802 108.514 114.554 -0.398 0.000 5.075 69 T HA -0.085 4.266 4.350 0.000 0.000 0.268 69 T C -0.203 174.293 174.700 -0.339 0.000 2.128 69 T CA 0.393 62.343 62.100 -0.251 0.000 3.428 69 T CB -0.332 68.500 68.868 -0.059 0.000 0.464 69 T HN 0.306 nan 8.240 nan 0.000 0.786 70 D N 2.217 122.396 120.400 -0.368 0.000 2.347 70 D HA 0.645 5.285 4.640 0.000 0.000 0.235 70 D C -0.812 175.290 176.300 -0.329 0.000 1.149 70 D CA -0.117 53.765 54.000 -0.196 0.000 0.850 70 D CB 0.267 41.018 40.800 -0.082 0.000 1.061 70 D HN 0.333 nan 8.370 nan 0.000 0.487 71 F N 0.690 120.728 119.950 0.146 0.000 2.425 71 F HA 0.496 5.023 4.527 0.000 0.000 0.331 71 F C 0.905 176.918 175.800 0.356 0.000 1.085 71 F CA -0.558 57.588 58.000 0.243 0.000 1.028 71 F CB 1.679 40.835 39.000 0.260 0.000 1.177 71 F HN -0.075 nan 8.300 nan 0.000 0.487 72 T N 3.696 118.524 114.554 0.457 0.000 3.066 72 T HA 0.279 4.629 4.350 0.000 0.000 0.318 72 T C -0.840 173.737 174.700 -0.204 0.000 0.979 72 T CA -0.497 61.687 62.100 0.140 0.000 1.025 72 T CB 0.865 69.758 68.868 0.042 0.000 1.002 72 T HN 0.464 nan 8.240 nan 0.000 0.453 73 L N 3.592 124.330 121.223 -0.809 0.000 2.331 73 L HA 0.536 4.876 4.340 0.000 0.000 0.278 73 L C -0.446 176.113 176.870 -0.517 0.000 1.106 73 L CA 0.071 54.282 54.840 -1.048 0.000 0.824 73 L CB 0.811 41.798 42.059 -1.787 0.000 1.142 73 L HN 0.659 nan 8.230 nan 0.000 0.443 74 T N 5.876 120.223 114.554 -0.345 0.000 2.847 74 T HA 0.456 4.806 4.350 0.000 0.000 0.291 74 T C -0.132 174.411 174.700 -0.261 0.000 0.998 74 T CA -0.301 61.647 62.100 -0.253 0.000 0.967 74 T CB 1.235 69.999 68.868 -0.173 0.000 0.954 74 T HN 0.358 nan 8.240 nan 0.000 0.441 75 I N 3.379 123.761 120.570 -0.313 0.000 2.291 75 I HA 0.142 4.312 4.170 0.000 0.000 0.290 75 I C 1.676 177.613 176.117 -0.300 0.000 1.050 75 I CA -0.361 60.686 61.300 -0.421 0.000 1.245 75 I CB 1.278 38.981 38.000 -0.495 0.000 1.405 75 I HN 0.784 nan 8.210 nan 0.000 0.478 76 S N 2.764 118.303 115.700 -0.268 0.000 2.428 76 S HA -0.067 4.403 4.470 0.000 0.000 0.230 76 S C 1.081 175.588 174.600 -0.155 0.000 1.014 76 S CA 0.458 58.552 58.200 -0.176 0.000 0.957 76 S CB 0.114 63.231 63.200 -0.139 0.000 0.784 76 S HN 0.560 nan 8.310 nan 0.000 0.499 77 S N 0.732 116.322 115.700 -0.184 0.000 2.317 77 S HA 0.435 4.905 4.470 0.000 0.000 0.144 77 S C -0.529 173.983 174.600 -0.147 0.000 1.660 77 S CA -0.820 57.298 58.200 -0.137 0.000 1.273 77 S CB -0.360 62.777 63.200 -0.105 0.000 1.330 77 S HN 0.469 nan 8.310 nan 0.000 0.395 78 L N 3.366 124.501 121.223 -0.147 0.000 2.628 78 L HA 0.174 4.514 4.340 0.000 0.000 0.292 78 L C -0.001 176.828 176.870 -0.067 0.000 1.250 78 L CA 1.584 56.352 54.840 -0.121 0.000 0.892 78 L CB 0.365 42.374 42.059 -0.084 0.000 1.138 78 L HN 0.597 nan 8.230 nan 0.000 0.502 79 Q N 5.790 125.571 119.800 -0.031 0.000 2.421 79 Q HA 0.329 4.669 4.340 0.000 0.000 0.280 79 Q C -1.943 174.084 176.000 0.044 0.000 1.085 79 Q CA -1.623 54.180 55.803 -0.000 0.000 0.807 79 Q CB 2.084 30.823 28.738 0.001 0.000 1.405 79 Q HN 0.411 nan 8.270 nan 0.000 0.419 80 P HA -0.234 nan 4.420 nan 0.000 0.218 80 P C 0.685 178.046 177.300 0.102 0.000 1.146 80 P CA 1.546 64.667 63.100 0.036 0.000 0.813 80 P CB 0.256 31.949 31.700 -0.012 0.000 0.778 81 E N -0.497 119.767 120.200 0.108 0.000 2.494 81 E HA -0.061 4.289 4.350 0.000 0.000 0.193 81 E C 0.333 177.051 176.600 0.198 0.000 1.074 81 E CA 0.382 56.868 56.400 0.144 0.000 0.867 81 E CB -0.586 29.179 29.700 0.107 0.000 0.924 81 E HN 0.222 nan 8.360 nan 0.000 0.502 82 D N 0.862 121.400 120.400 0.229 0.000 2.339 82 D HA -0.004 4.636 4.640 0.000 0.000 0.217 82 D C 0.136 176.642 176.300 0.344 0.000 1.050 82 D CA -0.156 54.043 54.000 0.331 0.000 0.856 82 D CB -0.336 40.637 40.800 0.288 0.000 0.922 82 D HN 0.178 nan 8.370 nan 0.000 0.518 83 F N 2.463 122.505 119.950 0.153 0.000 2.539 83 F HA 0.246 4.773 4.527 0.000 0.000 0.393 83 F C 0.061 175.923 175.800 0.103 0.000 1.032 83 F CA -0.539 57.537 58.000 0.127 0.000 1.120 83 F CB -0.085 38.948 39.000 0.054 0.000 1.014 83 F HN -0.039 nan 8.300 nan 0.000 0.546 84 A N 3.866 126.344 122.820 -0.569 0.000 2.483 84 A HA 0.624 4.944 4.320 0.000 0.000 0.294 84 A C -0.862 176.452 177.584 -0.448 0.000 1.077 84 A CA -0.753 50.862 52.037 -0.703 0.000 0.633 84 A CB 0.706 19.325 19.000 -0.635 0.000 1.318 84 A HN 0.530 nan 8.150 nan 0.000 0.455 85 T N 1.086 115.361 114.554 -0.464 0.000 2.795 85 T HA 0.610 4.960 4.350 0.000 0.000 0.282 85 T C -1.404 172.998 174.700 -0.496 0.000 0.980 85 T CA 0.314 62.208 62.100 -0.345 0.000 1.012 85 T CB 0.259 68.940 68.868 -0.312 0.000 0.936 85 T HN 0.343 nan 8.240 nan 0.000 0.457 86 Y N 1.911 122.079 120.300 -0.220 0.000 2.335 86 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 86 Y C -0.539 175.328 175.900 -0.055 0.000 0.977 86 Y CA -1.045 57.053 58.100 -0.003 0.000 1.114 86 Y CB 1.014 39.561 38.460 0.145 0.000 1.182 86 Y HN 0.584 nan 8.280 nan 0.000 0.463 87 Y N 2.177 122.722 120.300 0.407 0.000 2.352 87 Y HA 0.470 5.020 4.550 0.000 0.000 0.339 87 Y C 0.407 176.483 175.900 0.294 0.000 0.992 87 Y CA -1.428 56.864 58.100 0.319 0.000 1.100 87 Y CB 1.026 39.601 38.460 0.193 0.000 1.192 87 Y HN 0.739 nan 8.280 nan 0.000 0.458 88 c N 2.054 120.682 118.600 0.046 0.000 2.422 88 c HA 0.736 5.306 4.570 0.000 0.000 0.364 88 c C -0.348 173.611 174.090 -0.220 0.000 1.251 88 c CA -0.569 55.368 56.329 -0.652 0.000 2.441 88 c CB 1.101 42.860 42.510 -1.252 0.000 2.393 88 c HN 0.888 nan 8.230 nan 0.000 0.606 89 Q N 1.304 120.868 119.800 -0.393 0.000 2.313 89 Q HA 0.267 4.607 4.340 0.000 0.000 0.255 89 Q C -1.637 174.128 176.000 -0.390 0.000 0.944 89 Q CA -0.068 55.484 55.803 -0.419 0.000 0.881 89 Q CB 1.876 30.303 28.738 -0.517 0.000 1.375 89 Q HN 0.974 nan 8.270 nan 0.000 0.422 90 Q N 4.423 124.014 119.800 -0.349 0.000 2.245 90 Q HA 0.309 4.649 4.340 0.000 0.000 0.256 90 Q C -1.238 174.688 176.000 -0.122 0.000 0.942 90 Q CA -0.083 55.495 55.803 -0.375 0.000 0.896 90 Q CB 1.007 29.559 28.738 -0.310 0.000 1.272 90 Q HN 0.732 nan 8.270 nan 0.000 0.442 91 Y N 0.786 121.034 120.300 -0.087 0.000 2.603 91 Y HA 0.470 5.020 4.550 0.000 0.000 0.165 91 Y C 0.364 176.286 175.900 0.037 0.000 1.186 91 Y CA -0.325 57.795 58.100 0.033 0.000 1.600 91 Y CB -0.653 37.839 38.460 0.054 0.000 1.092 91 Y HN 0.738 nan 8.280 nan 0.000 0.430 92 S N -0.340 115.502 115.700 0.236 0.000 3.388 92 S HA -0.302 4.168 4.470 0.000 0.000 0.569 92 S C -0.766 173.940 174.600 0.177 0.000 0.676 92 S CA -0.283 58.016 58.200 0.165 0.000 1.373 92 S CB -2.463 60.765 63.200 0.046 0.000 1.106 92 S HN 0.677 nan 8.310 nan 0.000 0.833 93 Y N 4.677 125.036 120.300 0.099 0.000 2.811 93 Y HA 0.280 4.830 4.550 0.000 0.000 0.334 93 Y C 1.194 177.116 175.900 0.038 0.000 1.247 93 Y CA 0.873 59.015 58.100 0.070 0.000 1.526 93 Y CB 0.025 38.518 38.460 0.056 0.000 1.284 93 Y HN 0.717 nan 8.280 nan 0.000 0.586 94 Y N 5.094 125.112 120.300 -0.471 0.000 3.421 94 Y HA -0.343 4.207 4.550 0.000 0.000 0.367 94 Y C -0.705 174.820 175.900 -0.624 0.000 1.178 94 Y CA 0.212 58.028 58.100 -0.474 0.000 1.445 94 Y CB -0.231 38.020 38.460 -0.348 0.000 1.096 94 Y HN 0.576 nan 8.280 nan 0.000 0.624 95 P HA -0.080 nan 4.420 nan 0.000 0.217 95 P C -0.409 176.994 177.300 0.171 0.000 1.151 95 P CA 1.775 64.927 63.100 0.086 0.000 0.828 95 P CB 0.060 31.894 31.700 0.223 0.000 0.788 96 F N -3.217 116.733 119.950 0.000 0.000 2.817 96 F HA 0.738 5.265 4.527 0.000 0.000 0.317 96 F C -1.590 174.118 175.800 -0.152 0.000 1.168 96 F CA -1.040 56.923 58.000 -0.060 0.000 0.911 96 F CB 0.577 39.527 39.000 -0.083 0.000 1.337 96 F HN -0.370 nan 8.300 nan 0.000 0.464 97 T N 0.423 115.028 114.554 0.086 0.000 2.889 97 T HA 0.608 4.958 4.350 0.000 0.000 0.315 97 T C -1.405 173.210 174.700 -0.142 0.000 1.291 97 T CA -0.566 61.512 62.100 -0.035 0.000 1.028 97 T CB 1.836 70.683 68.868 -0.035 0.000 1.235 97 T HN 0.579 nan 8.240 nan 0.000 0.491 98 F N 0.200 120.169 119.950 0.031 0.000 2.525 98 F HA 0.766 5.293 4.527 0.000 0.000 0.346 98 F C 1.256 177.059 175.800 0.006 0.000 1.072 98 F CA -0.348 57.645 58.000 -0.011 0.000 1.033 98 F CB 1.246 40.202 39.000 -0.074 0.000 1.324 98 F HN 0.821 nan 8.300 nan 0.000 0.491 99 G N -0.504 108.482 108.800 0.309 0.000 2.601 99 G HA2 0.420 4.380 3.960 0.000 0.000 0.317 99 G HA3 0.420 4.380 3.960 0.000 0.000 0.317 99 G C -0.482 174.588 174.900 0.282 0.000 1.246 99 G CA -0.489 44.747 45.100 0.226 0.000 1.012 99 G HN 0.561 nan 8.290 nan 0.000 0.494 100 Q N -0.768 119.157 119.800 0.208 0.000 2.432 100 Q HA 0.395 4.735 4.340 0.000 0.000 0.205 100 Q C 1.076 177.204 176.000 0.213 0.000 0.945 100 Q CA 0.842 56.760 55.803 0.192 0.000 0.924 100 Q CB 0.465 29.274 28.738 0.119 0.000 1.016 100 Q HN 1.184 nan 8.270 nan 0.000 0.503 101 G N -0.794 108.092 108.800 0.143 0.000 2.555 101 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 101 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 101 G C -0.745 174.101 174.900 -0.090 0.000 1.275 101 G CA -0.662 44.297 45.100 -0.234 0.000 0.871 101 G HN -0.065 nan 8.290 nan 0.000 0.603 102 T N 1.428 115.903 114.554 -0.132 0.000 3.089 102 T HA 0.392 4.742 4.350 0.000 0.000 0.340 102 T C -0.057 174.676 174.700 0.054 0.000 1.008 102 T CA -0.688 61.433 62.100 0.034 0.000 1.096 102 T CB 0.821 69.769 68.868 0.135 0.000 1.024 102 T HN 0.638 nan 8.240 nan 0.000 0.477 103 K N 2.582 123.006 120.400 0.039 0.000 2.363 103 K HA 0.415 4.735 4.320 0.000 0.000 0.289 103 K C 0.012 176.701 176.600 0.148 0.000 1.063 103 K CA -0.328 56.001 56.287 0.070 0.000 0.967 103 K CB 0.545 33.094 32.500 0.081 0.000 0.987 103 K HN 0.289 nan 8.250 nan 0.000 0.473 104 V N 3.130 123.166 119.914 0.203 0.000 2.617 104 V HA 0.262 4.382 4.120 0.000 0.000 0.298 104 V C 0.343 176.651 176.094 0.357 0.000 1.048 104 V CA -0.569 61.877 62.300 0.242 0.000 0.964 104 V CB 1.467 33.450 31.823 0.266 0.000 1.004 104 V HN 0.712 nan 8.190 nan 0.000 0.466 105 E N 2.204 122.591 120.200 0.312 0.000 2.392 105 E HA 0.545 4.895 4.350 0.000 0.000 0.269 105 E C -1.512 175.219 176.600 0.218 0.000 0.924 105 E CA -0.838 55.764 56.400 0.336 0.000 0.784 105 E CB 2.819 32.685 29.700 0.276 0.000 1.292 105 E HN 0.306 nan 8.360 nan 0.000 0.447 106 I N 1.362 122.018 120.570 0.142 0.000 2.412 106 I HA 0.310 4.480 4.170 0.000 0.000 0.296 106 I C 0.164 176.294 176.117 0.022 0.000 0.987 106 I CA -0.576 60.752 61.300 0.047 0.000 1.180 106 I CB 1.202 39.181 38.000 -0.036 0.000 1.340 106 I HN 0.207 nan 8.210 nan 0.000 0.455 107 K N 5.773 126.161 120.400 -0.020 0.000 2.213 107 K HA 0.572 4.892 4.320 0.000 0.000 0.270 107 K C -0.309 176.135 176.600 -0.260 0.000 1.002 107 K CA -0.591 55.654 56.287 -0.070 0.000 0.868 107 K CB 2.137 34.660 32.500 0.038 0.000 1.093 107 K HN 0.637 nan 8.250 nan 0.000 0.454 108 R N -0.480 119.672 120.500 -0.580 0.000 2.906 108 R HA 0.348 4.688 4.340 0.000 0.000 0.258 108 R C -0.611 175.487 176.300 -0.336 0.000 1.156 108 R CA -0.847 54.980 56.100 -0.456 0.000 0.996 108 R CB -0.129 29.871 30.300 -0.500 0.000 1.259 108 R HN 0.492 nan 8.270 nan 0.000 0.462 109 T N -1.034 113.419 114.554 -0.168 0.000 2.900 109 T HA 0.279 4.629 4.350 0.000 0.000 0.307 109 T C 0.453 175.192 174.700 0.064 0.000 1.065 109 T CA -0.766 61.315 62.100 -0.032 0.000 1.105 109 T CB 0.681 69.541 68.868 -0.014 0.000 0.979 109 T HN 0.344 nan 8.240 nan 0.000 0.544 110 V N 2.096 122.092 119.914 0.138 0.000 2.599 110 V HA 0.463 4.583 4.120 0.000 0.000 0.300 110 V C 0.761 176.972 176.094 0.195 0.000 1.034 110 V CA 0.082 62.512 62.300 0.217 0.000 1.115 110 V CB -0.287 31.610 31.823 0.123 0.000 0.934 110 V HN 1.242 nan 8.190 nan 0.000 0.485 111 A N 4.688 127.685 122.820 0.295 0.000 2.374 111 A HA 0.874 5.194 4.320 0.000 0.000 0.305 111 A C -0.122 177.672 177.584 0.350 0.000 1.053 111 A CA -0.293 51.898 52.037 0.257 0.000 0.726 111 A CB 1.524 20.655 19.000 0.219 0.000 1.229 111 A HN 1.238 nan 8.150 nan 0.000 0.431 112 A N 3.611 126.584 122.820 0.255 0.000 2.310 112 A HA 0.810 5.130 4.320 0.000 0.000 0.299 112 A C -2.438 175.257 177.584 0.184 0.000 1.147 112 A CA -1.625 50.567 52.037 0.258 0.000 0.818 112 A CB -0.012 19.080 19.000 0.153 0.000 1.096 112 A HN 0.606 nan 8.150 nan 0.000 0.495 113 P HA 0.184 nan 4.420 nan 0.000 0.275 113 P C -0.467 176.844 177.300 0.019 0.000 1.227 113 P CA -0.072 63.066 63.100 0.063 0.000 0.781 113 P CB 0.928 32.504 31.700 -0.206 0.000 0.906 114 S N 1.329 117.071 115.700 0.070 0.000 2.499 114 S HA 0.268 4.738 4.470 0.000 0.000 0.275 114 S C 0.287 174.821 174.600 -0.111 0.000 1.257 114 S CA -0.511 57.670 58.200 -0.032 0.000 1.050 114 S CB 0.272 63.545 63.200 0.121 0.000 0.937 114 S HN 0.206 nan 8.310 nan 0.000 0.490 115 V N 4.858 124.552 119.914 -0.367 0.000 2.483 115 V HA 0.599 4.719 4.120 0.000 0.000 0.295 115 V C -0.687 175.033 176.094 -0.622 0.000 1.035 115 V CA -0.497 61.619 62.300 -0.307 0.000 0.896 115 V CB 0.771 32.455 31.823 -0.232 0.000 0.986 115 V HN 0.762 nan 8.190 nan 0.000 0.447 116 F N 4.003 123.914 119.950 -0.065 0.000 2.588 116 F HA 0.711 5.238 4.527 0.000 0.000 0.314 116 F C -0.267 175.417 175.800 -0.195 0.000 1.069 116 F CA -0.713 57.187 58.000 -0.168 0.000 0.931 116 F CB 2.104 40.991 39.000 -0.188 0.000 1.260 116 F HN 0.306 nan 8.300 nan 0.000 0.465 117 I N 1.628 122.100 120.570 -0.164 0.000 2.619 117 I HA 0.550 4.720 4.170 0.000 0.000 0.292 117 I C -1.867 174.023 176.117 -0.379 0.000 1.100 117 I CA -0.600 60.651 61.300 -0.081 0.000 1.043 117 I CB 1.583 39.655 38.000 0.119 0.000 1.239 117 I HN 0.442 nan 8.210 nan 0.000 0.420 118 F N 8.021 128.012 119.950 0.069 0.000 2.493 118 F HA 0.569 5.096 4.527 0.000 0.000 0.329 118 F C -2.174 173.490 175.800 -0.228 0.000 1.126 118 F CA -2.011 55.940 58.000 -0.083 0.000 0.937 118 F CB 1.512 40.495 39.000 -0.029 0.000 1.146 118 F HN 0.230 nan 8.300 nan 0.000 0.442 119 P HA 0.276 nan 4.420 nan 0.000 0.276 119 P C -2.729 174.459 177.300 -0.187 0.000 1.252 119 P CA -1.733 61.067 63.100 -0.501 0.000 0.802 119 P CB 0.296 31.546 31.700 -0.751 0.000 1.035 120 P HA 0.073 nan 4.420 nan 0.000 0.269 120 P C 0.215 177.428 177.300 -0.144 0.000 1.209 120 P CA 0.090 63.050 63.100 -0.233 0.000 0.776 120 P CB 0.198 31.620 31.700 -0.464 0.000 0.876 121 S N 0.945 116.578 115.700 -0.112 0.000 2.576 121 S HA 0.025 4.495 4.470 0.000 0.000 0.276 121 S C 0.881 175.448 174.600 -0.055 0.000 1.339 121 S CA -0.196 57.963 58.200 -0.068 0.000 1.039 121 S CB -0.059 63.104 63.200 -0.063 0.000 0.902 121 S HN 0.288 nan 8.310 nan 0.000 0.516 122 D N 2.248 122.634 120.400 -0.022 0.000 2.178 122 D HA -0.077 4.563 4.640 0.000 0.000 0.201 122 D C 1.752 178.044 176.300 -0.013 0.000 0.980 122 D CA 1.239 55.237 54.000 -0.003 0.000 0.842 122 D CB 0.003 40.810 40.800 0.013 0.000 0.948 122 D HN 0.802 nan 8.370 nan 0.000 0.472 123 E N 0.113 120.300 120.200 -0.022 0.000 2.150 123 E HA -0.216 4.134 4.350 0.000 0.000 0.193 123 E C 1.905 178.485 176.600 -0.033 0.000 0.985 123 E CA 0.656 57.042 56.400 -0.024 0.000 0.814 123 E CB 0.097 29.782 29.700 -0.026 0.000 0.752 123 E HN 0.302 nan 8.360 nan 0.000 0.466 124 Q N -0.062 119.707 119.800 -0.050 0.000 2.123 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 124 Q C 2.095 178.059 176.000 -0.061 0.000 0.966 124 Q CA 0.702 56.466 55.803 -0.065 0.000 0.845 124 Q CB 0.113 28.794 28.738 -0.095 0.000 0.907 124 Q HN 0.237 nan 8.270 nan 0.000 0.439 125 L N 1.294 122.483 121.223 -0.057 0.000 2.187 125 L HA -0.203 4.137 4.340 0.000 0.000 0.213 125 L C 2.204 179.070 176.870 -0.007 0.000 1.100 125 L CA 1.597 56.418 54.840 -0.031 0.000 0.765 125 L CB -0.539 41.522 42.059 0.003 0.000 0.904 125 L HN 0.110 nan 8.230 nan 0.000 0.437 126 K N -0.491 119.905 120.400 -0.008 0.000 2.063 126 K HA -0.122 4.198 4.320 0.000 0.000 0.208 126 K C 2.170 178.767 176.600 -0.006 0.000 1.048 126 K CA 1.667 57.952 56.287 -0.002 0.000 0.928 126 K CB -0.559 31.938 32.500 -0.005 0.000 0.713 126 K HN 0.530 nan 8.250 nan 0.000 0.442 127 S N -0.825 114.866 115.700 -0.015 0.000 2.481 127 S HA 0.022 4.492 4.470 0.000 0.000 0.231 127 S C 1.472 176.064 174.600 -0.013 0.000 0.996 127 S CA 1.064 59.255 58.200 -0.016 0.000 0.942 127 S CB 0.121 63.307 63.200 -0.024 0.000 0.768 127 S HN 0.458 nan 8.310 nan 0.000 0.520 128 G N 0.500 109.293 108.800 -0.013 0.000 2.184 128 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 128 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 128 G C 0.178 175.071 174.900 -0.013 0.000 0.995 128 G CA 0.093 45.191 45.100 -0.004 0.000 0.651 128 G HN 1.155 nan 8.290 nan 0.000 0.511 129 T N -1.863 112.670 114.554 -0.036 0.000 2.949 129 T HA 0.912 5.262 4.350 0.000 0.000 0.287 129 T C -0.232 174.399 174.700 -0.115 0.000 1.034 129 T CA 0.081 62.145 62.100 -0.059 0.000 1.018 129 T CB 2.517 71.349 68.868 -0.060 0.000 1.135 129 T HN 1.835 nan 8.240 nan 0.000 0.532 130 A N 0.996 123.717 122.820 -0.164 0.000 2.442 130 A HA 0.665 4.985 4.320 0.000 0.000 0.284 130 A C -0.452 176.959 177.584 -0.289 0.000 1.058 130 A CA -0.769 51.072 52.037 -0.326 0.000 0.738 130 A CB 1.323 19.996 19.000 -0.545 0.000 1.242 130 A HN 0.713 nan 8.150 nan 0.000 0.421 131 S N 1.236 116.777 115.700 -0.265 0.000 2.498 131 S HA 0.565 5.035 4.470 0.000 0.000 0.317 131 S C -0.176 174.307 174.600 -0.196 0.000 1.090 131 S CA -0.449 57.629 58.200 -0.203 0.000 1.089 131 S CB 1.288 64.409 63.200 -0.131 0.000 0.997 131 S HN 0.652 nan 8.310 nan 0.000 0.470 132 V N 3.848 123.634 119.914 -0.214 0.000 2.481 132 V HA 0.541 4.661 4.120 0.000 0.000 0.286 132 V C -0.257 175.886 176.094 0.083 0.000 1.042 132 V CA -0.664 61.586 62.300 -0.084 0.000 0.928 132 V CB 1.583 33.314 31.823 -0.154 0.000 0.986 132 V HN 0.635 nan 8.190 nan 0.000 0.462 133 V N 3.341 123.453 119.914 0.330 0.000 2.444 133 V HA 0.337 4.457 4.120 0.000 0.000 0.294 133 V C -0.213 176.245 176.094 0.605 0.000 1.022 133 V CA -0.494 62.067 62.300 0.436 0.000 0.850 133 V CB 1.585 33.570 31.823 0.271 0.000 0.992 133 V HN 1.018 nan 8.190 nan 0.000 0.426 134 c N 7.357 126.308 118.600 0.584 0.000 2.295 134 c HA 0.651 5.221 4.570 0.000 0.000 0.331 134 c C -0.288 173.944 174.090 0.236 0.000 1.280 134 c CA -0.519 55.962 56.329 0.253 0.000 1.746 134 c CB 0.070 42.444 42.510 -0.227 0.000 2.328 134 c HN 0.886 nan 8.230 nan 0.000 0.521 135 L N 7.387 128.772 121.223 0.270 0.000 2.305 135 L HA 0.630 4.971 4.340 0.000 0.000 0.284 135 L C -1.368 175.646 176.870 0.240 0.000 1.013 135 L CA -0.324 54.695 54.840 0.299 0.000 0.819 135 L CB 1.305 43.636 42.059 0.454 0.000 1.227 135 L HN 0.635 nan 8.230 nan 0.000 0.417 136 L N 5.486 126.816 121.223 0.178 0.000 2.296 136 L HA 0.483 4.823 4.340 0.000 0.000 0.286 136 L C -0.171 176.898 176.870 0.333 0.000 1.023 136 L CA -0.036 54.885 54.840 0.135 0.000 0.812 136 L CB 1.370 43.356 42.059 -0.122 0.000 1.223 136 L HN 0.557 nan 8.230 nan 0.000 0.421 137 N N 2.152 121.062 118.700 0.350 0.000 2.314 137 N HA 0.359 5.099 4.740 0.000 0.000 0.294 137 N C -0.959 174.743 175.510 0.319 0.000 1.029 137 N CA -0.675 52.573 53.050 0.331 0.000 0.845 137 N CB 1.014 39.694 38.487 0.321 0.000 1.321 137 N HN 0.516 nan 8.380 nan 0.000 0.481 138 N N 1.213 120.032 118.700 0.198 0.000 2.608 138 N HA -0.225 4.515 4.740 0.000 0.000 0.273 138 N C -1.536 174.088 175.510 0.189 0.000 1.133 138 N CA 0.892 54.003 53.050 0.102 0.000 0.726 138 N CB -1.309 37.234 38.487 0.093 0.000 0.890 138 N HN 0.446 nan 8.380 nan 0.000 0.548 139 F N -1.179 118.830 119.950 0.099 0.000 2.588 139 F HA 0.797 5.324 4.527 0.000 0.000 0.314 139 F C -0.862 175.109 175.800 0.285 0.000 1.069 139 F CA -1.402 56.669 58.000 0.118 0.000 0.931 139 F CB 1.351 40.285 39.000 -0.110 0.000 1.260 139 F HN 0.028 nan 8.300 nan 0.000 0.465 140 Y N 2.811 123.348 120.300 0.396 0.000 2.492 140 Y HA 0.699 5.249 4.550 0.000 0.000 0.346 140 Y C -2.962 173.224 175.900 0.477 0.000 0.997 140 Y CA -2.450 55.870 58.100 0.367 0.000 1.025 140 Y CB 2.786 41.347 38.460 0.168 0.000 1.263 140 Y HN 0.474 nan 8.280 nan 0.000 0.454 141 P HA 0.298 nan 4.420 nan 0.000 0.293 141 P C 0.041 177.293 177.300 -0.079 0.000 1.304 141 P CA -0.265 62.350 63.100 -0.809 0.000 0.767 141 P CB 0.885 32.165 31.700 -0.700 0.000 1.247 142 R N -0.082 120.184 120.500 -0.389 0.000 2.096 142 R HA -0.109 4.231 4.340 0.000 0.000 0.235 142 R C 0.124 176.417 176.300 -0.011 0.000 1.127 142 R CA 1.222 57.041 56.100 -0.468 0.000 0.968 142 R CB -0.608 29.090 30.300 -1.003 0.000 0.861 142 R HN 0.376 nan 8.270 nan 0.000 0.440 143 E N 0.881 121.058 120.200 -0.038 0.000 2.175 143 E HA 0.077 4.427 4.350 0.000 0.000 0.247 143 E C -1.150 175.514 176.600 0.106 0.000 1.259 143 E CA 0.576 56.982 56.400 0.010 0.000 0.969 143 E CB 0.771 30.454 29.700 -0.027 0.000 1.051 143 E HN 0.397 nan 8.360 nan 0.000 0.448 144 A N 3.749 126.598 122.820 0.048 0.000 2.449 144 A HA 0.591 4.911 4.320 0.000 0.000 0.302 144 A C -0.792 176.752 177.584 -0.067 0.000 1.048 144 A CA -0.896 51.124 52.037 -0.027 0.000 0.708 144 A CB 1.355 20.131 19.000 -0.375 0.000 1.274 144 A HN 0.348 nan 8.150 nan 0.000 0.410 145 K N 2.138 122.495 120.400 -0.070 0.000 2.339 145 K HA 0.613 4.933 4.320 0.000 0.000 0.264 145 K C -1.464 175.072 176.600 -0.106 0.000 0.986 145 K CA -0.349 55.898 56.287 -0.066 0.000 0.866 145 K CB 1.267 33.742 32.500 -0.042 0.000 1.103 145 K HN 0.466 nan 8.250 nan 0.000 0.441 146 V N 4.031 123.879 119.914 -0.111 0.000 2.483 146 V HA 0.370 4.490 4.120 0.000 0.000 0.295 146 V C -0.547 175.461 176.094 -0.143 0.000 1.035 146 V CA -0.759 61.436 62.300 -0.174 0.000 0.896 146 V CB 1.424 33.123 31.823 -0.207 0.000 0.986 146 V HN 0.808 nan 8.190 nan 0.000 0.447 147 Q N 2.481 122.163 119.800 -0.196 0.000 2.305 147 Q HA 0.446 4.786 4.340 0.000 0.000 0.271 147 Q C -1.854 174.060 176.000 -0.143 0.000 1.046 147 Q CA -0.514 55.233 55.803 -0.094 0.000 0.798 147 Q CB 2.018 30.734 28.738 -0.037 0.000 1.286 147 Q HN 0.728 nan 8.270 nan 0.000 0.435 148 W N 2.494 123.806 121.300 0.019 0.000 2.381 148 W HA 0.498 5.158 4.660 0.000 0.000 0.329 148 W C -0.277 176.245 176.519 0.005 0.000 1.157 148 W CA -0.335 57.031 57.345 0.034 0.000 1.240 148 W CB 1.205 30.701 29.460 0.061 0.000 1.199 148 W HN 0.342 nan 8.180 nan 0.000 0.579 149 K N 1.793 122.362 120.400 0.281 0.000 2.579 149 K HA 0.416 4.736 4.320 0.000 0.000 0.250 149 K C -1.429 175.192 176.600 0.036 0.000 0.952 149 K CA -0.519 55.831 56.287 0.105 0.000 0.857 149 K CB 1.563 34.079 32.500 0.027 0.000 1.123 149 K HN 0.191 nan 8.250 nan 0.000 0.433 150 V N 4.004 123.865 119.914 -0.088 0.000 2.318 150 V HA 0.183 4.303 4.120 0.000 0.000 0.271 150 V C -0.254 175.630 176.094 -0.351 0.000 1.030 150 V CA -0.686 61.401 62.300 -0.356 0.000 0.844 150 V CB 0.908 32.461 31.823 -0.451 0.000 1.015 150 V HN 0.862 nan 8.190 nan 0.000 0.460 151 D N 4.435 124.647 120.400 -0.312 0.000 2.697 151 D HA -0.200 4.440 4.640 0.000 0.000 0.238 151 D C 0.679 176.907 176.300 -0.119 0.000 1.152 151 D CA 0.991 54.880 54.000 -0.185 0.000 0.666 151 D CB -0.858 39.865 40.800 -0.127 0.000 1.037 151 D HN 0.969 nan 8.370 nan 0.000 0.423 152 N N -2.280 116.360 118.700 -0.099 0.000 2.708 152 N HA -0.228 4.512 4.740 0.000 0.000 0.249 152 N C -0.300 175.178 175.510 -0.054 0.000 1.097 152 N CA 1.310 54.323 53.050 -0.062 0.000 0.710 152 N CB -0.773 37.684 38.487 -0.049 0.000 1.032 152 N HN 0.587 nan 8.380 nan 0.000 0.551 153 A N 0.144 122.923 122.820 -0.070 0.000 2.318 153 A HA 0.681 5.001 4.320 0.000 0.000 0.317 153 A C 0.678 178.247 177.584 -0.025 0.000 1.159 153 A CA -0.970 51.034 52.037 -0.055 0.000 0.799 153 A CB 0.681 19.628 19.000 -0.089 0.000 1.194 153 A HN 0.417 nan 8.150 nan 0.000 0.479 154 L N 0.351 121.573 121.223 -0.001 0.000 2.456 154 L HA 0.419 4.759 4.340 0.000 0.000 0.266 154 L C -0.230 176.664 176.870 0.040 0.000 1.258 154 L CA -0.285 54.573 54.840 0.030 0.000 0.823 154 L CB 0.238 42.311 42.059 0.024 0.000 1.100 154 L HN 0.585 nan 8.230 nan 0.000 0.531 155 Q N 0.402 120.248 119.800 0.077 0.000 2.451 155 Q HA 0.560 4.900 4.340 0.000 0.000 0.281 155 Q C -1.438 174.602 176.000 0.067 0.000 1.099 155 Q CA -0.671 55.176 55.803 0.074 0.000 0.806 155 Q CB 2.308 31.119 28.738 0.121 0.000 1.419 155 Q HN 0.863 nan 8.270 nan 0.000 0.427 156 S N -0.794 114.933 115.700 0.045 0.000 2.594 156 S HA 0.526 4.996 4.470 0.000 0.000 0.296 156 S C 0.506 175.126 174.600 0.033 0.000 1.124 156 S CA -0.401 57.822 58.200 0.038 0.000 1.011 156 S CB 1.607 64.823 63.200 0.025 0.000 1.016 156 S HN 0.888 nan 8.310 nan 0.000 0.485 157 G N 2.686 111.510 108.800 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 0.281 175.192 174.900 0.019 0.000 0.908 157 G CA 1.114 46.233 45.100 0.031 0.000 0.943 157 G HN 1.002 nan 8.290 nan 0.000 0.511 158 N N -1.757 116.949 118.700 0.011 0.000 2.291 158 N HA 0.334 5.074 4.740 0.000 0.000 0.244 158 N C 0.167 175.647 175.510 -0.050 0.000 1.216 158 N CA 0.042 53.080 53.050 -0.020 0.000 0.879 158 N CB 0.850 39.319 38.487 -0.030 0.000 1.167 158 N HN 0.410 nan 8.380 nan 0.000 0.515 159 S N -0.464 115.234 115.700 -0.004 0.000 2.536 159 S HA 0.383 4.853 4.470 0.000 0.000 0.271 159 S C -1.307 173.342 174.600 0.081 0.000 1.134 159 S CA -0.806 57.405 58.200 0.019 0.000 0.897 159 S CB 2.280 65.531 63.200 0.083 0.000 1.094 159 S HN 0.189 nan 8.310 nan 0.000 0.473 160 Q N 0.862 120.716 119.800 0.089 0.000 2.375 160 Q HA 0.480 4.820 4.340 0.000 0.000 0.271 160 Q C -1.165 174.904 176.000 0.115 0.000 1.074 160 Q CA -0.659 55.196 55.803 0.086 0.000 0.808 160 Q CB 2.665 31.434 28.738 0.052 0.000 1.327 160 Q HN 0.738 nan 8.270 nan 0.000 0.441 161 E N 0.754 121.013 120.200 0.099 0.000 2.191 161 E HA 0.461 4.811 4.350 0.000 0.000 0.274 161 E C -1.174 175.474 176.600 0.080 0.000 0.948 161 E CA -0.400 56.060 56.400 0.100 0.000 0.802 161 E CB 2.094 31.846 29.700 0.086 0.000 1.137 161 E HN 0.243 nan 8.360 nan 0.000 0.397 162 S N 1.805 117.557 115.700 0.087 0.000 2.532 162 S HA 0.474 4.944 4.470 0.000 0.000 0.299 162 S C -1.139 173.515 174.600 0.090 0.000 1.105 162 S CA -0.662 57.583 58.200 0.076 0.000 1.018 162 S CB 1.063 64.302 63.200 0.066 0.000 1.021 162 S HN 0.245 nan 8.310 nan 0.000 0.483 163 V N 4.091 124.054 119.914 0.082 0.000 2.448 163 V HA 0.442 4.562 4.120 0.000 0.000 0.295 163 V C 0.602 176.755 176.094 0.098 0.000 1.025 163 V CA -0.824 61.533 62.300 0.094 0.000 0.859 163 V CB 1.535 33.392 31.823 0.057 0.000 0.988 163 V HN 0.906 nan 8.190 nan 0.000 0.431 164 T N 3.569 118.186 114.554 0.106 0.000 2.908 164 T HA 0.076 4.426 4.350 0.000 0.000 0.325 164 T C 0.170 174.954 174.700 0.140 0.000 1.092 164 T CA 0.438 62.594 62.100 0.094 0.000 1.125 164 T CB 0.479 69.380 68.868 0.055 0.000 1.016 164 T HN 0.809 nan 8.240 nan 0.000 0.550 165 E N 1.344 121.610 120.200 0.110 0.000 2.313 165 E HA 0.160 4.510 4.350 0.000 0.000 0.272 165 E C -0.016 176.515 176.600 -0.115 0.000 1.038 165 E CA -0.382 56.095 56.400 0.129 0.000 0.863 165 E CB 0.696 30.535 29.700 0.231 0.000 1.060 165 E HN 0.506 nan 8.360 nan 0.000 0.402 166 Q N 2.280 121.782 119.800 -0.497 0.000 2.304 166 Q HA -0.117 4.223 4.340 0.000 0.000 0.315 166 Q C -0.670 174.920 176.000 -0.684 0.000 1.075 166 Q CA 0.325 55.511 55.803 -1.027 0.000 0.988 166 Q CB 0.405 28.266 28.738 -1.462 0.000 1.146 166 Q HN 0.526 nan 8.270 nan 0.000 0.383 167 D N 0.933 121.044 120.400 -0.482 0.000 2.399 167 D HA -0.020 4.620 4.640 0.000 0.000 0.241 167 D C 0.731 176.941 176.300 -0.151 0.000 1.133 167 D CA 0.590 54.451 54.000 -0.232 0.000 0.890 167 D CB 0.930 41.616 40.800 -0.190 0.000 1.201 167 D HN 0.562 nan 8.370 nan 0.000 0.432 168 S N 2.560 118.246 115.700 -0.024 0.000 2.436 168 S HA -0.037 4.433 4.470 0.000 0.000 0.228 168 S C 1.437 176.042 174.600 0.009 0.000 1.014 168 S CA 0.432 58.659 58.200 0.045 0.000 0.950 168 S CB 0.067 63.318 63.200 0.085 0.000 0.784 168 S HN 0.421 nan 8.310 nan 0.000 0.504 169 K N 1.448 121.836 120.400 -0.021 0.000 2.054 169 K HA 0.012 4.332 4.320 0.000 0.000 0.207 169 K C 1.572 178.143 176.600 -0.049 0.000 1.031 169 K CA 1.428 57.702 56.287 -0.023 0.000 0.952 169 K CB -0.226 32.263 32.500 -0.018 0.000 0.775 169 K HN 0.508 nan 8.250 nan 0.000 0.447 170 D N -0.887 119.470 120.400 -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 -0.149 0.000 1.034 170 D CA 0.162 54.108 54.000 -0.090 0.000 0.861 170 D CB 0.481 41.241 40.800 -0.066 0.000 0.943 170 D HN -0.017 nan 8.370 nan 0.000 0.515 171 S N -1.075 114.508 115.700 -0.195 0.000 3.482 171 S HA -0.180 4.290 4.470 0.000 0.000 0.294 171 S C 0.549 174.922 174.600 -0.379 0.000 1.244 171 S CA 0.895 58.913 58.200 -0.304 0.000 0.911 171 S CB -2.727 60.313 63.200 -0.266 0.000 1.070 171 S HN 0.847 nan 8.310 nan 0.000 0.614 172 T N -1.049 113.318 114.554 -0.311 0.000 2.847 172 T HA 0.709 5.059 4.350 0.000 0.000 0.279 172 T C -0.080 174.293 174.700 -0.545 0.000 0.984 172 T CA -0.469 61.462 62.100 -0.282 0.000 0.988 172 T CB 0.820 69.612 68.868 -0.127 0.000 1.040 172 T HN 0.215 nan 8.240 nan 0.000 0.528 173 Y N -0.748 119.286 120.300 -0.443 0.000 2.602 173 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 173 Y C 0.610 176.085 175.900 -0.708 0.000 1.114 173 Y CA -0.856 56.873 58.100 -0.619 0.000 1.182 173 Y CB 2.434 40.388 38.460 -0.844 0.000 1.305 173 Y HN 0.778 nan 8.280 nan 0.000 0.502 174 S N 1.310 116.908 115.700 -0.169 0.000 2.595 174 S HA 0.748 5.218 4.470 0.000 0.000 0.281 174 S C -1.832 172.911 174.600 0.238 0.000 1.117 174 S CA -0.815 57.442 58.200 0.095 0.000 0.873 174 S CB 2.165 65.423 63.200 0.097 0.000 1.108 174 S HN 0.568 nan 8.310 nan 0.000 0.477 175 L N 1.993 123.431 121.223 0.359 0.000 2.513 175 L HA 0.718 5.058 4.340 0.000 0.000 0.261 175 L C -1.136 175.850 176.870 0.194 0.000 0.945 175 L CA -0.202 54.803 54.840 0.275 0.000 0.848 175 L CB 1.988 44.255 42.059 0.347 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 0.154 0.000 2.473 176 S HA 0.669 5.139 4.470 0.000 0.000 0.307 176 S C -0.780 173.919 174.600 0.165 0.000 1.094 176 S CA -0.519 57.774 58.200 0.156 0.000 1.070 176 S CB 1.844 65.120 63.200 0.127 0.000 1.019 176 S HN 0.608 nan 8.310 nan 0.000 0.480 177 S N 2.287 118.118 115.700 0.219 0.000 2.449 177 S HA 0.656 5.126 4.470 0.000 0.000 0.310 177 S C -0.761 174.110 174.600 0.453 0.000 1.096 177 S CA -0.480 57.910 58.200 0.316 0.000 1.095 177 S CB 0.797 64.186 63.200 0.314 0.000 1.007 177 S HN 0.822 nan 8.310 nan 0.000 0.474 178 T N 5.368 120.103 114.554 0.303 0.000 2.893 178 T HA 0.319 4.669 4.350 0.000 0.000 0.324 178 T C -0.606 174.070 174.700 -0.040 0.000 1.082 178 T CA -0.411 61.778 62.100 0.148 0.000 0.983 178 T CB 0.583 69.492 68.868 0.068 0.000 1.005 178 T HN 0.474 nan 8.240 nan 0.000 0.475 179 L N 4.687 125.700 121.223 -0.349 0.000 2.283 179 L HA 0.421 4.761 4.340 0.000 0.000 0.287 179 L C -0.028 176.619 176.870 -0.371 0.000 1.073 179 L CA 0.334 54.779 54.840 -0.657 0.000 0.822 179 L CB 0.179 41.295 42.059 -1.572 0.000 1.186 179 L HN 0.547 nan 8.230 nan 0.000 0.436 180 T N 6.334 120.753 114.554 -0.224 0.000 2.795 180 T HA 0.687 5.037 4.350 0.000 0.000 0.282 180 T C -0.133 174.503 174.700 -0.107 0.000 0.980 180 T CA -0.456 61.556 62.100 -0.147 0.000 1.012 180 T CB 1.022 69.836 68.868 -0.091 0.000 0.936 180 T HN 0.452 nan 8.240 nan 0.000 0.457 181 L N 1.367 122.538 121.223 -0.087 0.000 2.397 181 L HA 0.640 4.980 4.340 0.000 0.000 0.251 181 L C 0.381 177.248 176.870 -0.006 0.000 1.064 181 L CA -1.325 53.506 54.840 -0.015 0.000 0.859 181 L CB 2.144 44.239 42.059 0.059 0.000 1.468 181 L HN 0.719 nan 8.230 nan 0.000 0.411 182 S N -0.921 114.803 115.700 0.040 0.000 2.632 182 S HA 0.219 4.689 4.470 0.000 0.000 0.267 182 S C 0.677 175.329 174.600 0.087 0.000 1.276 182 S CA -0.572 57.654 58.200 0.042 0.000 0.998 182 S CB 1.612 64.840 63.200 0.046 0.000 0.953 182 S HN 0.708 nan 8.310 nan 0.000 0.547 183 K N 0.773 121.214 120.400 0.069 0.000 2.057 183 K HA -0.141 4.179 4.320 0.000 0.000 0.207 183 K C 2.158 178.855 176.600 0.161 0.000 1.049 183 K CA 1.450 57.808 56.287 0.119 0.000 0.931 183 K CB -0.905 31.638 32.500 0.072 0.000 0.714 183 K HN 0.795 nan 8.250 nan 0.000 0.440 184 A N 1.086 123.968 122.820 0.103 0.000 1.873 184 A HA -0.204 4.116 4.320 0.000 0.000 0.215 184 A C 1.840 179.481 177.584 0.095 0.000 1.186 184 A CA 2.088 54.173 52.037 0.080 0.000 0.616 184 A CB -0.705 18.326 19.000 0.050 0.000 0.823 184 A HN 0.498 nan 8.150 nan 0.000 0.442 185 D N -2.315 118.161 120.400 0.126 0.000 2.144 185 D HA -0.174 4.466 4.640 0.000 0.000 0.200 185 D C 1.712 178.177 176.300 0.275 0.000 0.978 185 D CA 1.343 55.444 54.000 0.168 0.000 0.833 185 D CB -0.194 40.702 40.800 0.160 0.000 0.961 185 D HN 0.568 nan 8.370 nan 0.000 0.470 186 Y N 0.990 121.385 120.300 0.158 0.000 2.224 186 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 186 Y C 1.717 177.751 175.900 0.224 0.000 1.146 186 Y CA 1.131 59.362 58.100 0.218 0.000 1.182 186 Y CB 0.203 38.702 38.460 0.066 0.000 0.983 186 Y HN -0.086 nan 8.280 nan 0.000 0.524 187 E N 0.274 120.519 120.200 0.075 0.000 2.511 187 E HA -0.104 4.246 4.350 0.000 0.000 0.196 187 E C 0.963 177.509 176.600 -0.090 0.000 1.066 187 E CA 0.448 56.824 56.400 -0.040 0.000 0.871 187 E CB 0.222 29.950 29.700 0.046 0.000 0.863 187 E HN 0.211 nan 8.360 nan 0.000 0.520 188 K N 0.088 120.414 120.400 -0.124 0.000 2.440 188 K HA 0.122 4.442 4.320 0.000 0.000 0.206 188 K C -0.923 175.305 176.600 -0.620 0.000 1.025 188 K CA 0.087 56.187 56.287 -0.312 0.000 1.135 188 K CB 0.114 32.420 32.500 -0.324 0.000 0.856 188 K HN 0.034 nan 8.250 nan 0.000 0.502 189 H N -1.518 117.480 119.070 -0.119 0.000 2.961 189 H HA 0.262 4.818 4.556 0.000 0.000 0.371 189 H C 0.300 175.476 175.328 -0.252 0.000 1.190 189 H CA -0.819 55.101 56.048 -0.213 0.000 1.138 189 H CB 1.920 31.489 29.762 -0.322 0.000 1.816 189 H HN -0.077 nan 8.280 nan 0.000 0.551 190 K N 0.517 120.829 120.400 -0.147 0.000 2.286 190 K HA 0.227 4.547 4.320 0.000 0.000 0.203 190 K C -0.299 176.170 176.600 -0.220 0.000 1.078 190 K CA 0.416 56.621 56.287 -0.137 0.000 0.957 190 K CB 0.601 33.049 32.500 -0.087 0.000 1.018 190 K HN 0.177 nan 8.250 nan 0.000 0.484 191 V N 2.910 122.630 119.914 -0.322 0.000 2.383 191 V HA 0.264 4.384 4.120 0.000 0.000 0.275 191 V C -1.271 174.487 176.094 -0.561 0.000 1.036 191 V CA -0.567 61.535 62.300 -0.331 0.000 0.889 191 V CB 0.267 31.969 31.823 -0.201 0.000 0.985 191 V HN 0.141 nan 8.190 nan 0.000 0.459 192 Y N 2.956 122.998 120.300 -0.430 0.000 2.393 192 Y HA 0.778 5.328 4.550 0.000 0.000 0.341 192 Y C 0.288 176.131 175.900 -0.095 0.000 0.988 192 Y CA -0.516 57.411 58.100 -0.289 0.000 1.078 192 Y CB 2.195 40.366 38.460 -0.482 0.000 1.203 192 Y HN 0.702 nan 8.280 nan 0.000 0.453 193 A N 1.688 124.671 122.820 0.272 0.000 2.517 193 A HA 0.688 5.008 4.320 0.000 0.000 0.297 193 A C -1.224 176.432 177.584 0.120 0.000 1.050 193 A CA -0.820 51.322 52.037 0.175 0.000 0.694 193 A CB 0.301 19.327 19.000 0.043 0.000 1.277 193 A HN 0.959 nan 8.150 nan 0.000 0.400 194 c N 0.634 119.137 118.600 -0.163 0.000 2.382 194 c HA 0.856 5.426 4.570 0.000 0.000 0.327 194 c C -0.212 173.689 174.090 -0.314 0.000 1.250 194 c CA -0.624 55.379 56.329 -0.542 0.000 1.707 194 c CB 0.668 42.480 42.510 -1.163 0.000 2.272 194 c HN 0.953 nan 8.230 nan 0.000 0.506 195 E N 2.398 122.431 120.200 -0.278 0.000 2.114 195 E HA 0.529 4.879 4.350 0.000 0.000 0.266 195 E C -1.078 175.409 176.600 -0.189 0.000 0.896 195 E CA -0.344 55.950 56.400 -0.178 0.000 0.750 195 E CB 1.403 31.034 29.700 -0.115 0.000 1.121 195 E HN 0.729 nan 8.360 nan 0.000 0.413 196 V N 4.220 124.028 119.914 -0.177 0.000 2.432 196 V HA 0.283 4.403 4.120 0.000 0.000 0.275 196 V C -0.070 175.952 176.094 -0.120 0.000 1.043 196 V CA -0.352 61.841 62.300 -0.178 0.000 0.925 196 V CB 1.548 33.249 31.823 -0.203 0.000 0.985 196 V HN 0.692 nan 8.190 nan 0.000 0.466 197 T N 4.431 118.924 114.554 -0.102 0.000 2.791 197 T HA 0.565 4.915 4.350 0.000 0.000 0.288 197 T C -0.831 173.871 174.700 0.004 0.000 0.999 197 T CA -0.427 61.643 62.100 -0.051 0.000 0.952 197 T CB 0.804 69.643 68.868 -0.050 0.000 0.938 197 T HN 0.778 nan 8.240 nan 0.000 0.444 198 H N 0.971 119.971 119.070 -0.117 0.000 2.961 198 H HA 0.343 4.899 4.556 0.000 0.000 0.371 198 H C 0.814 176.107 175.328 -0.058 0.000 1.190 198 H CA -0.768 55.213 56.048 -0.112 0.000 1.138 198 H CB 2.092 31.760 29.762 -0.157 0.000 1.816 198 H HN 0.536 nan 8.280 nan 0.000 0.551 199 Q N 2.215 121.651 119.800 -0.606 0.000 2.234 199 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 199 Q C 1.348 177.164 176.000 -0.306 0.000 0.980 199 Q CA 1.894 57.449 55.803 -0.414 0.000 0.869 199 Q CB -0.162 28.333 28.738 -0.405 0.000 0.912 199 Q HN 0.912 nan 8.270 nan 0.000 0.436 200 G N 1.788 110.361 108.800 -0.379 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 0.775 175.687 174.900 0.020 0.000 1.258 200 G CA 0.621 45.710 45.100 -0.018 0.000 0.811 200 G HN 0.396 nan 8.290 nan 0.000 0.557 201 L N 1.105 122.363 121.223 0.057 0.000 2.461 201 L HA 0.328 4.668 4.340 0.000 0.000 0.272 201 L C 1.377 178.243 176.870 -0.006 0.000 1.197 201 L CA 0.701 55.554 54.840 0.022 0.000 0.836 201 L CB 0.552 42.621 42.059 0.015 0.000 1.105 201 L HN 0.316 nan 8.230 nan 0.000 0.477 202 S N 1.060 116.753 115.700 -0.010 0.000 2.388 202 S HA -0.066 4.404 4.470 0.000 0.000 0.223 202 S C 1.067 175.654 174.600 -0.021 0.000 1.034 202 S CA 0.477 58.667 58.200 -0.017 0.000 0.963 202 S CB -0.120 63.072 63.200 -0.013 0.000 0.827 202 S HN 0.746 nan 8.310 nan 0.000 0.481 203 S N 3.094 118.781 115.700 -0.022 0.000 2.448 203 S HA 0.507 4.977 4.470 0.000 0.000 0.320 203 S C -2.969 171.611 174.600 -0.033 0.000 1.071 203 S CA -1.865 56.319 58.200 -0.026 0.000 1.113 203 S CB 0.230 63.415 63.200 -0.025 0.000 0.972 203 S HN 0.048 nan 8.310 nan 0.000 0.465 204 P HA -0.060 nan 4.420 nan 0.000 0.251 204 P C -0.396 176.870 177.300 -0.057 0.000 1.154 204 P CA 0.268 63.340 63.100 -0.047 0.000 0.805 204 P CB 0.089 31.760 31.700 -0.047 0.000 0.759 205 V N 4.960 124.833 119.914 -0.067 0.000 2.686 205 V HA 0.233 4.353 4.120 0.000 0.000 0.295 205 V C 0.133 176.170 176.094 -0.095 0.000 1.055 205 V CA 0.563 62.816 62.300 -0.078 0.000 1.050 205 V CB 0.935 32.705 31.823 -0.087 0.000 0.984 205 V HN 0.511 nan 8.190 nan 0.000 0.482 206 T N 6.412 120.915 114.554 -0.085 0.000 2.841 206 T HA 0.571 4.921 4.350 0.000 0.000 0.283 206 T C -0.874 173.780 174.700 -0.076 0.000 1.000 206 T CA -0.686 61.362 62.100 -0.086 0.000 0.977 206 T CB 1.661 70.491 68.868 -0.064 0.000 0.979 206 T HN 0.641 nan 8.240 nan 0.000 0.446 207 K N 1.705 122.059 120.400 -0.076 0.000 2.378 207 K HA 0.763 5.083 4.320 0.000 0.000 0.252 207 K C -0.918 175.704 176.600 0.036 0.000 0.931 207 K CA -0.468 55.794 56.287 -0.041 0.000 0.794 207 K CB 1.530 33.980 32.500 -0.082 0.000 1.181 207 K HN 0.822 nan 8.250 nan 0.000 0.425 208 S N 1.624 117.382 115.700 0.096 0.000 2.596 208 S HA 0.833 5.303 4.470 0.000 0.000 0.270 208 S C -1.252 173.513 174.600 0.276 0.000 1.155 208 S CA -0.985 57.315 58.200 0.167 0.000 0.827 208 S CB 0.855 64.088 63.200 0.055 0.000 1.130 208 S HN 0.549 nan 8.310 nan 0.000 0.467 209 F N -0.893 119.137 119.950 0.133 0.000 2.686 209 F HA 0.809 5.336 4.527 0.000 0.000 0.311 209 F C -1.739 174.158 175.800 0.161 0.000 1.128 209 F CA -0.985 57.092 58.000 0.128 0.000 0.946 209 F CB 1.166 40.246 39.000 0.133 0.000 1.336 209 F HN 0.522 nan 8.300 nan 0.000 0.457 210 N N 1.710 120.539 118.700 0.215 0.000 2.314 210 N HA 0.396 5.136 4.740 0.000 0.000 0.294 210 N C -0.901 174.766 175.510 0.263 0.000 1.029 210 N CA -0.890 52.225 53.050 0.108 0.000 0.845 210 N CB 2.359 40.886 38.487 0.066 0.000 1.321 210 N HN 0.878 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.633 120.500 0.222 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.248 56.100 0.247 0.000 0.921 211 R CB 0.000 30.416 30.300 0.192 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535