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 2b66_1_Q DATA FIRST_RESID 9 DATA SEQUENCE SIKPXXTRRE YISGIPGKGI AQFKMGNNXX XXTYPAQVEN VVEKPVQIRH DATA SEQUENCE NALEAARNAA NRFVQNSGXX XXXKFRIRKF PFHVIREQDG DGMRAPFGKS DATA SEQUENCE VGTAARSHGA NHDFIAWVNP DPAVEFAWRR AYMKVTPTVN IDSSPAGNA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.634 174.600 0.056 0.000 1.055 9 S CA 0.000 58.233 58.200 0.056 0.000 1.107 9 S CB 0.000 63.243 63.200 0.071 0.000 0.593 10 I N 1.566 122.156 120.570 0.034 0.000 3.099 10 I HA -0.203 3.967 4.170 -0.000 0.000 0.255 10 I C -0.634 175.494 176.117 0.019 0.000 0.976 10 I CA 0.883 62.196 61.300 0.021 0.000 2.390 10 I CB 0.346 38.349 38.000 0.004 0.000 0.873 10 I HN -0.042 nan 8.210 nan 0.000 0.376 11 K N 6.175 126.595 120.400 0.032 0.000 2.466 11 K HA 0.714 5.034 4.320 -0.000 0.000 0.260 11 K C -2.367 174.254 176.600 0.036 0.000 1.011 11 K CA -1.364 54.951 56.287 0.046 0.000 0.871 11 K CB 0.993 33.594 32.500 0.168 0.000 1.404 11 K HN 0.586 nan 8.250 nan 0.000 0.450 16 R N 0.175 120.743 120.500 0.114 0.000 3.288 16 R HA 0.209 4.549 4.340 -0.000 0.000 0.284 16 R C -1.172 175.232 176.300 0.174 0.000 0.967 16 R CA -0.888 55.304 56.100 0.155 0.000 0.836 16 R CB 0.492 30.922 30.300 0.217 0.000 1.344 16 R HN -0.162 nan 8.270 nan 0.000 0.534 17 R N 1.771 122.372 120.500 0.167 0.000 2.541 17 R HA 0.112 4.452 4.340 -0.000 0.000 0.245 17 R C -0.175 176.174 176.300 0.081 0.000 1.154 17 R CA 0.353 56.523 56.100 0.116 0.000 1.179 17 R CB -0.688 29.669 30.300 0.095 0.000 1.189 17 R HN 0.727 nan 8.270 nan 0.000 0.526 18 E N -2.684 117.569 120.200 0.088 0.000 1.769 18 E HA 0.025 4.375 4.350 -0.000 0.000 0.172 18 E C -0.201 176.289 176.600 -0.182 0.000 0.799 18 E CA 0.044 56.407 56.400 -0.062 0.000 1.207 18 E CB -0.438 29.174 29.700 -0.147 0.000 3.012 18 E HN 0.173 nan 8.360 nan 0.000 0.607 19 Y N 0.021 120.335 120.300 0.023 0.000 2.607 19 Y HA 0.301 4.851 4.550 0.000 0.000 0.276 19 Y C 2.136 178.051 175.900 0.025 0.000 1.117 19 Y CA 0.557 58.670 58.100 0.022 0.000 1.273 19 Y CB 0.416 38.889 38.460 0.021 0.000 1.282 19 Y HN 0.105 nan 8.280 nan 0.000 0.514 20 I N -2.548 118.136 120.570 0.190 0.000 2.900 20 I HA 0.288 4.458 4.170 -0.000 0.000 0.251 20 I C 0.155 176.319 176.117 0.078 0.000 1.102 20 I CA 0.630 62.000 61.300 0.116 0.000 1.457 20 I CB 0.363 38.422 38.000 0.099 0.000 1.285 20 I HN -0.022 nan 8.210 nan 0.000 0.459 21 S N 0.420 116.166 115.700 0.077 0.000 2.862 21 S HA 0.586 5.056 4.470 -0.000 0.000 0.148 21 S C -0.368 174.271 174.600 0.065 0.000 0.829 21 S CA -0.240 57.992 58.200 0.054 0.000 0.991 21 S CB 0.128 63.353 63.200 0.043 0.000 1.607 21 S HN 0.805 nan 8.310 nan 0.000 0.474 22 G N 1.254 110.089 108.800 0.058 0.000 2.618 22 G HA2 0.679 4.639 3.960 -0.000 0.000 0.280 22 G HA3 0.679 4.639 3.960 -0.000 0.000 0.280 22 G C -0.292 174.634 174.900 0.044 0.000 1.458 22 G CA -0.758 44.383 45.100 0.069 0.000 1.224 22 G HN 1.153 nan 8.290 nan 0.000 0.576 23 I N 1.154 121.751 120.570 0.046 0.000 1.908 23 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 23 I C -2.046 174.082 176.117 0.019 0.000 1.076 23 I CA -0.687 60.631 61.300 0.029 0.000 0.454 23 I CB -0.931 37.073 38.000 0.006 0.000 3.551 23 I HN 0.520 nan 8.210 nan 0.000 0.804 24 P HA 0.649 nan 4.420 nan 0.000 0.325 24 P C 0.852 178.137 177.300 -0.024 0.000 1.298 24 P CA 0.050 63.144 63.100 -0.010 0.000 0.771 24 P CB 0.972 32.657 31.700 -0.026 0.000 1.389 25 G N -1.557 107.215 108.800 -0.047 0.000 2.939 25 G HA2 0.077 4.037 3.960 -0.000 0.000 0.216 25 G HA3 0.077 4.037 3.960 -0.000 0.000 0.216 25 G C 0.605 175.433 174.900 -0.120 0.000 1.125 25 G CA 0.477 45.540 45.100 -0.061 0.000 0.766 25 G HN 0.862 nan 8.290 nan 0.000 0.541 26 K N -1.699 118.625 120.400 -0.128 0.000 3.606 26 K HA -0.163 4.157 4.320 -0.000 0.000 0.289 26 K C 0.921 177.463 176.600 -0.097 0.000 1.221 26 K CA 1.197 57.386 56.287 -0.163 0.000 1.028 26 K CB -2.428 29.872 32.500 -0.333 0.000 1.299 26 K HN 1.780 nan 8.250 nan 0.000 0.454 27 G N 1.692 110.457 108.800 -0.059 0.000 2.905 27 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.209 27 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.209 27 G C -0.068 174.841 174.900 0.015 0.000 0.658 27 G CA 0.393 45.484 45.100 -0.016 0.000 0.826 27 G HN 0.611 nan 8.290 nan 0.000 0.359 28 I N 0.050 120.637 120.570 0.028 0.000 3.399 28 I HA 0.681 4.851 4.170 -0.000 0.000 0.322 28 I C 0.406 176.553 176.117 0.050 0.000 1.299 28 I CA -0.829 60.500 61.300 0.050 0.000 0.970 28 I CB 1.195 39.234 38.000 0.065 0.000 1.267 28 I HN 0.950 nan 8.210 nan 0.000 0.450 29 A N 1.110 123.964 122.820 0.057 0.000 3.214 29 A HA 0.520 4.840 4.320 -0.000 0.000 0.304 29 A C -0.064 177.567 177.584 0.078 0.000 0.969 29 A CA -0.223 51.844 52.037 0.051 0.000 0.986 29 A CB 0.003 19.019 19.000 0.027 0.000 1.073 29 A HN 0.693 nan 8.150 nan 0.000 0.487 30 Q N -1.431 118.450 119.800 0.136 0.000 0.706 30 Q HA -0.270 4.070 4.340 -0.000 0.000 0.418 30 Q C -0.043 176.134 176.000 0.295 0.000 1.066 30 Q CA 1.707 57.648 55.803 0.229 0.000 0.327 30 Q CB -0.411 28.420 28.738 0.155 0.000 5.491 30 Q HN 0.600 nan 8.270 nan 0.000 0.392 31 F N 0.391 120.390 119.950 0.082 0.000 2.414 31 F HA 0.101 4.628 4.527 0.000 0.000 0.255 31 F C 0.825 176.674 175.800 0.082 0.000 1.032 31 F CA 1.169 59.230 58.000 0.103 0.000 1.049 31 F CB -0.387 38.700 39.000 0.144 0.000 1.140 31 F HN 0.481 nan 8.300 nan 0.000 0.643 32 K N 0.992 121.571 120.400 0.298 0.000 2.414 32 K HA 0.356 4.676 4.320 -0.000 0.000 0.272 32 K C -0.478 176.185 176.600 0.104 0.000 0.993 32 K CA 0.104 56.502 56.287 0.185 0.000 0.964 32 K CB 0.831 33.419 32.500 0.148 0.000 0.925 32 K HN 0.349 nan 8.250 nan 0.000 0.487 33 M N 1.337 121.000 119.600 0.106 0.000 3.623 33 M HA 0.543 5.023 4.480 -0.000 0.000 0.447 33 M C 0.007 176.372 176.300 0.107 0.000 1.938 33 M CA 0.685 56.008 55.300 0.038 0.000 0.781 33 M CB 0.593 33.146 32.600 -0.078 0.000 3.102 33 M HN 0.970 nan 8.290 nan 0.000 0.459 34 G N 1.550 110.393 108.800 0.071 0.000 2.574 34 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.295 34 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.295 34 G C -0.504 174.458 174.900 0.104 0.000 1.300 34 G CA 0.316 45.567 45.100 0.252 0.000 0.944 34 G HN 1.041 nan 8.290 nan 0.000 0.551 35 N N -0.224 118.541 118.700 0.110 0.000 2.284 35 N HA 0.339 5.079 4.740 -0.000 0.000 0.289 35 N C 0.454 176.023 175.510 0.099 0.000 1.179 35 N CA -0.319 52.776 53.050 0.075 0.000 0.774 35 N CB 1.606 40.126 38.487 0.055 0.000 1.548 35 N HN 0.751 nan 8.380 nan 0.000 0.473 42 Y N 2.364 122.921 120.300 0.427 0.000 2.422 42 Y HA 0.179 4.729 4.550 -0.000 0.000 0.291 42 Y C -0.494 175.827 175.900 0.702 0.000 1.144 42 Y CA 0.668 59.066 58.100 0.497 0.000 1.208 42 Y CB -0.610 37.982 38.460 0.220 0.000 1.195 42 Y HN 0.437 nan 8.280 nan 0.000 0.535 43 P HA 0.149 nan 4.420 nan 0.000 0.201 43 P C -0.126 176.868 177.300 -0.511 0.000 1.189 43 P CA 0.588 63.727 63.100 0.065 0.000 0.889 43 P CB -0.440 31.275 31.700 0.024 0.000 0.725 44 A N 1.316 123.794 122.820 -0.571 0.000 2.468 44 A HA -0.161 4.159 4.320 -0.000 0.000 0.295 44 A C 0.174 176.993 177.584 -1.276 0.000 0.906 44 A CA 0.829 52.442 52.037 -0.708 0.000 1.156 44 A CB -1.335 17.330 19.000 -0.558 0.000 0.738 44 A HN 0.350 nan 8.150 nan 0.000 0.393 45 Q N 1.995 121.405 119.800 -0.650 0.000 2.466 45 Q HA 0.462 4.802 4.340 -0.000 0.000 0.242 45 Q C -1.021 174.872 176.000 -0.177 0.000 1.046 45 Q CA -0.486 55.071 55.803 -0.409 0.000 0.841 45 Q CB 1.430 30.241 28.738 0.121 0.000 1.193 45 Q HN 0.464 nan 8.270 nan 0.000 0.508 46 V N 3.481 123.293 119.914 -0.170 0.000 2.409 46 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 46 V C -0.029 176.173 176.094 0.180 0.000 1.020 46 V CA -0.481 61.809 62.300 -0.016 0.000 0.848 46 V CB 1.289 33.042 31.823 -0.116 0.000 0.990 46 V HN 0.767 nan 8.190 nan 0.000 0.430 47 E N 4.309 124.652 120.200 0.239 0.000 2.315 47 E HA 0.473 4.823 4.350 -0.000 0.000 0.256 47 E C -1.647 175.174 176.600 0.368 0.000 1.148 47 E CA -1.062 55.555 56.400 0.362 0.000 0.898 47 E CB 1.646 31.528 29.700 0.303 0.000 1.708 47 E HN 0.617 nan 8.360 nan 0.000 0.473 48 N N -0.639 118.220 118.700 0.265 0.000 2.371 48 N HA 0.598 5.338 4.740 -0.000 0.000 0.280 48 N C -1.623 173.858 175.510 -0.048 0.000 1.084 48 N CA -0.486 52.715 53.050 0.252 0.000 0.892 48 N CB 1.845 40.210 38.487 -0.204 0.000 1.653 48 N HN 0.392 nan 8.380 nan 0.000 0.480 49 V N 0.372 120.279 119.914 -0.011 0.000 3.080 49 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 49 V C -0.457 175.584 176.094 -0.088 0.000 1.389 49 V CA -0.478 61.737 62.300 -0.141 0.000 1.049 49 V CB 1.788 33.521 31.823 -0.151 0.000 1.078 49 V HN 0.614 nan 8.190 nan 0.000 0.468 50 V N -0.310 119.534 119.914 -0.116 0.000 4.665 50 V HA 0.678 4.798 4.120 -0.000 0.000 0.293 50 V C -0.074 175.967 176.094 -0.088 0.000 1.444 50 V CA 0.048 62.293 62.300 -0.092 0.000 0.868 50 V CB 1.796 33.556 31.823 -0.106 0.000 1.311 50 V HN 1.028 nan 8.190 nan 0.000 0.455 51 E N -1.672 118.479 120.200 -0.082 0.000 2.209 51 E HA 0.101 4.451 4.350 -0.000 0.000 0.192 51 E C -0.059 176.495 176.600 -0.075 0.000 0.979 51 E CA -0.356 55.992 56.400 -0.087 0.000 1.419 51 E CB -0.122 29.532 29.700 -0.076 0.000 3.128 51 E HN 0.325 nan 8.360 nan 0.000 0.975 52 K N 3.258 123.622 120.400 -0.059 0.000 2.295 52 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 52 K C -2.363 174.218 176.600 -0.031 0.000 1.011 52 K CA -1.975 54.287 56.287 -0.041 0.000 0.953 52 K CB 0.632 33.113 32.500 -0.033 0.000 0.956 52 K HN 0.074 nan 8.250 nan 0.000 0.477 53 P HA 0.338 nan 4.420 nan 0.000 0.301 53 P C -1.059 176.253 177.300 0.021 0.000 1.338 53 P CA -0.629 62.475 63.100 0.007 0.000 0.834 53 P CB 1.419 33.123 31.700 0.006 0.000 0.967 54 V N 4.038 123.975 119.914 0.039 0.000 2.881 54 V HA 0.038 4.158 4.120 -0.000 0.000 0.275 54 V C -0.424 175.720 176.094 0.084 0.000 1.518 54 V CA -0.511 61.821 62.300 0.052 0.000 0.936 54 V CB 2.039 33.882 31.823 0.032 0.000 1.165 54 V HN 0.303 nan 8.190 nan 0.000 0.447 55 Q N 6.053 125.925 119.800 0.120 0.000 1.923 55 Q HA 0.070 4.410 4.340 -0.000 0.000 0.107 55 Q C 0.463 176.559 176.000 0.160 0.000 0.778 55 Q CA 0.352 56.270 55.803 0.192 0.000 1.039 55 Q CB -0.844 28.019 28.738 0.208 0.000 1.508 55 Q HN 0.559 nan 8.270 nan 0.000 0.323 56 I N 0.106 120.746 120.570 0.117 0.000 3.321 56 I HA -0.277 3.893 4.170 -0.000 0.000 0.308 56 I C 0.630 176.809 176.117 0.103 0.000 1.069 56 I CA 0.688 62.039 61.300 0.085 0.000 2.066 56 I CB -0.268 37.775 38.000 0.071 0.000 1.064 56 I HN 0.337 nan 8.210 nan 0.000 0.402 57 R N 6.731 127.262 120.500 0.052 0.000 2.710 57 R HA -0.050 4.290 4.340 -0.000 0.000 0.301 57 R C 1.298 177.560 176.300 -0.065 0.000 1.331 57 R CA 0.268 56.374 56.100 0.010 0.000 0.996 57 R CB -1.112 29.155 30.300 -0.055 0.000 1.075 57 R HN 0.879 nan 8.270 nan 0.000 0.500 58 H N 2.368 121.474 119.070 0.061 0.000 1.535 58 H HA -0.404 4.152 4.556 -0.000 0.000 0.094 58 H C 1.383 176.730 175.328 0.032 0.000 0.989 58 H CA 1.877 57.954 56.048 0.049 0.000 1.892 58 H CB -0.562 29.225 29.762 0.041 0.000 2.257 58 H HN 0.680 nan 8.280 nan 0.000 0.968 59 N N 0.620 118.931 118.700 -0.649 0.000 1.162 59 N HA -0.461 4.279 4.740 -0.000 0.000 0.122 59 N C 2.048 177.404 175.510 -0.258 0.000 0.238 59 N CA 2.297 55.078 53.050 -0.449 0.000 1.011 59 N CB -1.157 36.881 38.487 -0.748 0.000 1.065 59 N HN 0.875 nan 8.380 nan 0.000 1.147 60 A N 1.375 124.018 122.820 -0.295 0.000 1.942 60 A HA -0.283 4.037 4.320 -0.000 0.000 0.227 60 A C 2.323 179.853 177.584 -0.089 0.000 1.445 60 A CA 2.895 54.847 52.037 -0.142 0.000 0.704 60 A CB -1.446 17.480 19.000 -0.123 0.000 0.841 60 A HN 0.490 nan 8.150 nan 0.000 0.495 61 L N -1.916 119.256 121.223 -0.085 0.000 1.871 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.229 61 L C 2.151 179.000 176.870 -0.035 0.000 1.092 61 L CA 1.565 56.388 54.840 -0.029 0.000 0.815 61 L CB -1.518 40.554 42.059 0.022 0.000 0.891 61 L HN 0.522 nan 8.230 nan 0.000 0.428 62 E N 0.583 120.777 120.200 -0.009 0.000 2.813 62 E HA -0.420 3.930 4.350 -0.000 0.000 0.233 62 E C 1.580 178.168 176.600 -0.019 0.000 0.922 62 E CA 1.809 58.206 56.400 -0.004 0.000 1.351 62 E CB -0.939 28.782 29.700 0.035 0.000 1.349 62 E HN 0.581 nan 8.360 nan 0.000 0.485 63 A N 1.339 124.154 122.820 -0.009 0.000 3.172 63 A HA -0.099 4.221 4.320 -0.000 0.000 0.351 63 A C 1.852 179.437 177.584 0.001 0.000 0.611 63 A CA 2.586 54.626 52.037 0.005 0.000 1.538 63 A CB -1.538 17.460 19.000 -0.004 0.000 0.856 63 A HN 1.024 nan 8.150 nan 0.000 0.523 64 A N -2.084 120.738 122.820 0.004 0.000 4.512 64 A HA -0.464 3.856 4.320 -0.000 0.000 0.353 64 A C 1.927 179.509 177.584 -0.003 0.000 1.537 64 A CA 3.912 55.942 52.037 -0.013 0.000 0.843 64 A CB -1.864 17.105 19.000 -0.051 0.000 1.321 64 A HN 0.985 nan 8.150 nan 0.000 0.412 65 R N -1.069 119.375 120.500 -0.093 0.000 2.293 65 R HA -0.326 4.014 4.340 -0.000 0.000 0.245 65 R C 2.078 178.453 176.300 0.125 0.000 1.105 65 R CA 2.396 58.439 56.100 -0.094 0.000 0.916 65 R CB -0.736 29.357 30.300 -0.345 0.000 0.963 65 R HN 0.823 nan 8.270 nan 0.000 0.429 66 N N -0.184 118.557 118.700 0.068 0.000 2.005 66 N HA -0.234 4.506 4.740 -0.000 0.000 0.199 66 N C 1.773 177.413 175.510 0.215 0.000 1.054 66 N CA 1.771 54.885 53.050 0.106 0.000 0.864 66 N CB -0.744 37.778 38.487 0.058 0.000 1.063 66 N HN 0.374 nan 8.380 nan 0.000 0.428 67 A N 1.253 124.231 122.820 0.264 0.000 2.038 67 A HA -0.256 4.064 4.320 -0.000 0.000 0.224 67 A C 2.387 180.461 177.584 0.816 0.000 1.190 67 A CA 2.618 55.016 52.037 0.602 0.000 0.668 67 A CB -1.028 18.314 19.000 0.571 0.000 0.820 67 A HN 0.472 nan 8.150 nan 0.000 0.474 68 A N 1.137 124.210 122.820 0.422 0.000 1.859 68 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 68 A C 1.961 179.900 177.584 0.590 0.000 1.198 68 A CA 2.134 54.474 52.037 0.504 0.000 0.629 68 A CB -1.113 18.373 19.000 0.809 0.000 0.830 68 A HN 0.968 nan 8.150 nan 0.000 0.446 69 N N -0.407 118.477 118.700 0.308 0.000 2.166 69 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 69 N C 1.704 177.242 175.510 0.046 0.000 1.019 69 N CA 1.327 54.311 53.050 -0.109 0.000 0.856 69 N CB -0.412 37.944 38.487 -0.219 0.000 0.993 69 N HN 0.539 nan 8.380 nan 0.000 0.426 70 R N -0.400 120.206 120.500 0.177 0.000 2.170 70 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 70 R C 1.090 177.319 176.300 -0.117 0.000 1.145 70 R CA 1.712 57.789 56.100 -0.038 0.000 0.984 70 R CB -0.389 29.787 30.300 -0.207 0.000 0.869 70 R HN 0.365 nan 8.270 nan 0.000 0.455 71 F N -1.233 118.756 119.950 0.065 0.000 2.678 71 F HA 0.155 4.682 4.527 -0.000 0.000 0.291 71 F C 1.639 177.499 175.800 0.100 0.000 1.123 71 F CA -0.202 57.854 58.000 0.092 0.000 1.395 71 F CB -0.158 38.924 39.000 0.136 0.000 1.121 71 F HN -0.245 nan 8.300 nan 0.000 0.592 72 V N -0.606 119.484 119.914 0.292 0.000 3.793 72 V HA 0.251 4.371 4.120 -0.000 0.000 0.191 72 V C 1.042 177.143 176.094 0.011 0.000 1.187 72 V CA 0.486 62.902 62.300 0.193 0.000 1.444 72 V CB 0.070 32.122 31.823 0.383 0.000 1.591 72 V HN 0.218 nan 8.190 nan 0.000 0.465 73 Q N -1.526 118.170 119.800 -0.173 0.000 7.952 73 Q HA -0.091 4.249 4.340 -0.000 0.000 0.369 73 Q C 0.940 176.790 176.000 -0.250 0.000 0.943 73 Q CA 0.679 56.366 55.803 -0.193 0.000 0.540 73 Q CB -0.636 28.056 28.738 -0.076 0.000 0.157 73 Q HN 0.699 nan 8.270 nan 0.000 0.899 74 N N 0.716 119.324 118.700 -0.153 0.000 2.833 74 N HA 0.097 4.837 4.740 -0.000 0.000 0.168 74 N C 0.387 175.889 175.510 -0.013 0.000 1.383 74 N CA 0.357 53.351 53.050 -0.092 0.000 1.103 74 N CB -0.214 38.252 38.487 -0.034 0.000 1.235 74 N HN 0.048 nan 8.380 nan 0.000 0.437 75 S N 0.018 115.746 115.700 0.048 0.000 2.399 75 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 75 S C -0.106 174.559 174.600 0.109 0.000 1.093 75 S CA -0.018 58.230 58.200 0.079 0.000 1.077 75 S CB -0.576 62.653 63.200 0.048 0.000 0.980 75 S HN 0.798 nan 8.310 nan 0.000 0.494 83 F N 1.658 121.457 119.950 -0.252 0.000 2.649 83 F HA -0.053 4.474 4.527 -0.000 0.000 0.293 83 F C 1.099 176.797 175.800 -0.171 0.000 1.210 83 F CA 0.880 58.599 58.000 -0.468 0.000 1.486 83 F CB -0.272 38.484 39.000 -0.407 0.000 1.121 83 F HN 0.088 nan 8.300 nan 0.000 0.616 84 R N 0.907 121.474 120.500 0.111 0.000 2.802 84 R HA 0.209 4.549 4.340 -0.000 0.000 0.264 84 R C -0.729 175.760 176.300 0.314 0.000 0.996 84 R CA 0.342 56.570 56.100 0.215 0.000 1.123 84 R CB 0.141 30.570 30.300 0.215 0.000 0.996 84 R HN 0.062 nan 8.270 nan 0.000 0.444 85 I N -1.841 118.871 120.570 0.237 0.000 2.690 85 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 85 I C -0.590 175.527 176.117 -0.000 0.000 1.313 85 I CA -0.756 60.735 61.300 0.317 0.000 1.070 85 I CB 1.742 39.331 38.000 -0.685 0.000 1.323 85 I HN 0.478 nan 8.210 nan 0.000 0.432 86 R N 4.127 124.899 120.500 0.453 0.000 4.048 86 R HA 0.519 4.859 4.340 -0.000 0.000 0.290 86 R C -0.142 176.158 176.300 0.000 0.000 1.519 86 R CA -0.554 55.892 56.100 0.576 0.000 1.446 86 R CB 0.321 30.888 30.300 0.445 0.000 1.455 86 R HN 0.449 nan 8.270 nan 0.000 0.706 87 K N 0.930 121.139 120.400 -0.319 0.000 2.197 87 K HA 0.576 4.896 4.320 -0.000 0.000 0.247 87 K C -0.866 175.148 176.600 -0.977 0.000 1.077 87 K CA -1.018 54.649 56.287 -1.033 0.000 0.882 87 K CB 1.510 33.910 32.500 -0.167 0.000 1.396 87 K HN 0.165 nan 8.250 nan 0.000 0.482 88 F N -2.259 117.977 119.950 0.477 0.000 2.658 88 F HA 0.074 4.601 4.527 0.000 0.000 0.248 88 F C -3.097 173.261 175.800 0.931 0.000 0.805 88 F CA -1.698 56.735 58.000 0.721 0.000 1.115 88 F CB -1.070 38.575 39.000 1.074 0.000 1.362 88 F HN 0.196 nan 8.300 nan 0.000 0.792 89 P HA 0.565 nan 4.420 nan 0.000 0.275 89 P C -0.331 177.244 177.300 0.458 0.000 1.266 89 P CA 0.099 63.519 63.100 0.533 0.000 0.793 89 P CB 1.095 32.952 31.700 0.262 0.000 1.074 90 F N -3.175 116.876 119.950 0.167 0.000 3.281 90 F HA 0.094 4.621 4.527 -0.000 0.000 0.339 90 F C 0.431 176.333 175.800 0.170 0.000 1.275 90 F CA -0.173 57.902 58.000 0.126 0.000 0.843 90 F CB -0.567 38.478 39.000 0.074 0.000 1.717 90 F HN 0.395 nan 8.300 nan 0.000 0.480 91 H N -0.173 119.020 119.070 0.206 0.000 2.942 91 H HA 0.918 5.474 4.556 0.000 0.000 0.316 91 H C -1.016 174.363 175.328 0.084 0.000 1.323 91 H CA -1.363 54.762 56.048 0.128 0.000 1.144 91 H CB 1.485 31.324 29.762 0.128 0.000 1.866 91 H HN 0.077 nan 8.280 nan 0.000 0.545 92 V N -2.156 117.692 119.914 -0.110 0.000 3.301 92 V HA 0.487 4.606 4.120 -0.000 0.000 0.291 92 V C -0.115 175.888 176.094 -0.152 0.000 1.549 92 V CA -0.875 61.343 62.300 -0.136 0.000 1.061 92 V CB 0.924 32.723 31.823 -0.040 0.000 1.154 92 V HN 0.835 nan 8.190 nan 0.000 0.466 93 I N -0.010 120.505 120.570 -0.091 0.000 5.395 93 I HA 0.683 4.853 4.170 -0.000 0.000 0.168 93 I C 0.707 176.808 176.117 -0.027 0.000 1.421 93 I CA -0.608 60.656 61.300 -0.060 0.000 1.273 93 I CB 0.190 38.173 38.000 -0.029 0.000 1.691 93 I HN 0.994 nan 8.210 nan 0.000 0.777 94 R N 0.446 120.941 120.500 -0.008 0.000 4.377 94 R HA 0.039 4.379 4.340 -0.000 0.000 0.251 94 R C -1.918 174.392 176.300 0.015 0.000 0.938 94 R CA -0.051 56.054 56.100 0.008 0.000 0.973 94 R CB 0.578 30.886 30.300 0.014 0.000 1.349 94 R HN 0.881 nan 8.270 nan 0.000 0.574 95 E N 1.685 121.899 120.200 0.024 0.000 1.660 95 E HA -0.021 4.329 4.350 -0.000 0.000 0.118 95 E C -0.912 175.709 176.600 0.035 0.000 2.163 95 E CA -0.655 55.761 56.400 0.028 0.000 1.272 95 E CB -0.072 29.641 29.700 0.021 0.000 1.359 95 E HN 0.516 nan 8.360 nan 0.000 0.801 96 Q N 1.261 121.079 119.800 0.029 0.000 2.264 96 Q HA 0.183 4.523 4.340 -0.000 0.000 0.296 96 Q C -1.216 174.799 176.000 0.026 0.000 1.103 96 Q CA 1.183 57.003 55.803 0.029 0.000 0.967 96 Q CB -0.065 28.686 28.738 0.021 0.000 1.090 96 Q HN 0.379 nan 8.270 nan 0.000 0.379 97 D N 3.137 123.556 120.400 0.031 0.000 2.219 97 D HA 0.411 5.051 4.640 -0.000 0.000 0.191 97 D C -0.301 176.002 176.300 0.006 0.000 1.272 97 D CA 0.893 54.900 54.000 0.013 0.000 0.873 97 D CB 0.244 41.049 40.800 0.009 0.000 1.730 97 D HN 0.666 nan 8.370 nan 0.000 0.519 98 G N 3.806 112.598 108.800 -0.013 0.000 2.055 98 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.160 98 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.160 98 G C 0.423 175.323 174.900 0.000 0.000 1.087 98 G CA 0.317 45.397 45.100 -0.034 0.000 1.269 98 G HN 0.426 nan 8.290 nan 0.000 0.461 99 D N 0.614 121.037 120.400 0.039 0.000 2.087 99 D HA 0.295 4.935 4.640 -0.000 0.000 0.201 99 D C 1.863 178.184 176.300 0.035 0.000 0.980 99 D CA 2.585 56.610 54.000 0.042 0.000 0.849 99 D CB 0.065 40.909 40.800 0.073 0.000 1.001 99 D HN 0.877 nan 8.370 nan 0.000 0.452 100 G N -1.258 107.569 108.800 0.044 0.000 4.262 100 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.140 100 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.140 100 G C 0.653 175.574 174.900 0.034 0.000 1.200 100 G CA 0.446 45.566 45.100 0.033 0.000 1.048 100 G HN 0.140 nan 8.290 nan 0.000 0.358 101 M N -0.053 119.568 119.600 0.035 0.000 1.869 101 M HA 0.424 4.904 4.480 -0.000 0.000 0.287 101 M C 1.543 177.859 176.300 0.028 0.000 1.017 101 M CA 0.276 55.594 55.300 0.029 0.000 1.077 101 M CB 0.019 32.631 32.600 0.020 0.000 1.989 101 M HN 0.196 nan 8.290 nan 0.000 0.694 102 R N 1.017 121.535 120.500 0.029 0.000 0.865 102 R HA 0.278 4.618 4.340 -0.000 0.000 0.047 102 R C 0.845 177.154 176.300 0.014 0.000 0.427 102 R CA 0.577 56.689 56.100 0.019 0.000 2.156 102 R CB -0.825 29.487 30.300 0.020 0.000 0.472 102 R HN 0.293 nan 8.270 nan 0.000 0.800 103 A N 3.512 126.333 122.820 0.002 0.000 2.666 103 A HA 0.046 4.366 4.320 -0.000 0.000 0.289 103 A C -1.901 175.668 177.584 -0.025 0.000 1.478 103 A CA -0.649 51.361 52.037 -0.046 0.000 1.079 103 A CB -1.017 17.938 19.000 -0.074 0.000 1.015 103 A HN 0.253 nan 8.150 nan 0.000 0.582 104 P HA 0.339 nan 4.420 nan 0.000 0.291 104 P C 0.284 177.596 177.300 0.021 0.000 1.340 104 P CA -0.349 62.782 63.100 0.051 0.000 0.799 104 P CB 0.461 32.181 31.700 0.033 0.000 0.917 105 F N 2.377 122.329 119.950 0.003 0.000 1.980 105 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 105 F C 1.732 177.534 175.800 0.005 0.000 1.285 105 F CA 2.031 60.034 58.000 0.005 0.000 1.168 105 F CB -0.639 38.364 39.000 0.006 0.000 0.959 105 F HN 0.459 nan 8.300 nan 0.000 0.503 106 G N -0.121 108.826 108.800 0.245 0.000 2.219 106 G HA2 0.307 4.267 3.960 -0.000 0.000 0.304 106 G HA3 0.307 4.267 3.960 -0.000 0.000 0.304 106 G C -1.896 173.056 174.900 0.088 0.000 1.712 106 G CA -0.885 44.288 45.100 0.122 0.000 0.905 106 G HN 0.211 nan 8.290 nan 0.000 0.706 107 K N 1.726 122.159 120.400 0.055 0.000 2.502 107 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 107 K C 0.903 177.515 176.600 0.020 0.000 0.947 107 K CA -0.503 55.803 56.287 0.032 0.000 0.834 107 K CB 1.273 33.786 32.500 0.021 0.000 1.112 107 K HN 0.780 nan 8.250 nan 0.000 0.427 108 S N 1.386 117.095 115.700 0.014 0.000 2.617 108 S HA 0.496 4.966 4.470 -0.000 0.000 0.255 108 S C 0.084 174.678 174.600 -0.010 0.000 1.318 108 S CA -0.067 58.134 58.200 0.001 0.000 0.978 108 S CB 0.841 64.041 63.200 -0.001 0.000 0.961 108 S HN 0.903 nan 8.310 nan 0.000 0.582 109 V N -4.741 115.156 119.914 -0.028 0.000 2.635 109 V HA 0.523 4.643 4.120 -0.000 0.000 0.239 109 V C -0.253 175.807 176.094 -0.057 0.000 1.919 109 V CA -0.586 61.688 62.300 -0.043 0.000 0.727 109 V CB -0.517 31.300 31.823 -0.010 0.000 1.269 109 V HN 2.654 nan 8.190 nan 0.000 0.550 110 G N 2.335 111.033 108.800 -0.170 0.000 2.894 110 G HA2 0.286 4.246 3.960 -0.000 0.000 0.263 110 G HA3 0.286 4.246 3.960 -0.000 0.000 0.263 110 G C -0.293 174.539 174.900 -0.112 0.000 1.013 110 G CA 0.068 45.038 45.100 -0.217 0.000 1.226 110 G HN 1.914 nan 8.290 nan 0.000 0.563 111 T N 0.230 114.654 114.554 -0.216 0.000 2.927 111 T HA 0.974 5.324 4.350 -0.000 0.000 0.281 111 T C 1.013 175.814 174.700 0.169 0.000 0.998 111 T CA 0.695 62.809 62.100 0.023 0.000 1.019 111 T CB 2.052 70.927 68.868 0.012 0.000 1.061 111 T HN 1.938 nan 8.240 nan 0.000 0.518 112 A N 0.338 123.339 122.820 0.301 0.000 4.087 112 A HA 0.952 5.272 4.320 -0.000 0.000 0.137 112 A C -1.414 176.388 177.584 0.363 0.000 1.114 112 A CA -0.007 52.215 52.037 0.309 0.000 2.001 112 A CB 0.156 19.323 19.000 0.278 0.000 2.638 112 A HN 1.597 nan 8.150 nan 0.000 1.123 113 A N -0.679 122.312 122.820 0.285 0.000 2.590 113 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 113 A C -0.733 176.920 177.584 0.116 0.000 1.050 113 A CA -0.149 51.997 52.037 0.181 0.000 0.697 113 A CB 0.570 19.757 19.000 0.311 0.000 1.277 113 A HN 1.075 nan 8.150 nan 0.000 0.411 114 R N 1.429 121.960 120.500 0.052 0.000 2.370 114 R HA 0.346 4.686 4.340 -0.000 0.000 0.309 114 R C 0.461 176.805 176.300 0.073 0.000 1.059 114 R CA 0.775 56.923 56.100 0.079 0.000 0.981 114 R CB 0.322 30.667 30.300 0.074 0.000 0.972 114 R HN 0.943 nan 8.270 nan 0.000 0.437 115 S N 4.260 120.000 115.700 0.066 0.000 3.919 115 S HA -0.011 4.459 4.470 -0.000 0.000 0.245 115 S C 0.087 174.749 174.600 0.102 0.000 1.344 115 S CA -0.677 57.554 58.200 0.052 0.000 0.896 115 S CB -0.592 62.608 63.200 0.001 0.000 1.557 115 S HN 0.841 nan 8.310 nan 0.000 0.468 116 H N 1.519 120.583 119.070 -0.011 0.000 3.327 116 H HA 0.281 4.837 4.556 0.000 0.000 0.229 116 H C 1.154 176.476 175.328 -0.011 0.000 0.895 116 H CA -0.023 56.024 56.048 -0.003 0.000 1.380 116 H CB -0.934 28.831 29.762 0.006 0.000 1.545 116 H HN 0.753 nan 8.280 nan 0.000 0.509 117 G N 3.065 111.787 108.800 -0.130 0.000 2.046 117 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.245 117 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.245 117 G C 0.453 175.187 174.900 -0.277 0.000 0.738 117 G CA 0.558 45.549 45.100 -0.182 0.000 1.089 117 G HN 1.950 nan 8.290 nan 0.000 0.355 118 A N 0.083 122.801 122.820 -0.170 0.000 2.449 118 A HA 0.426 4.746 4.320 -0.000 0.000 0.686 118 A C 0.207 177.744 177.584 -0.079 0.000 0.150 118 A CA 0.849 52.804 52.037 -0.137 0.000 0.035 118 A CB -0.788 18.125 19.000 -0.144 0.000 3.971 118 A HN 3.430 nan 8.150 nan 0.000 0.548 119 N N -0.911 117.778 118.700 -0.018 0.000 4.457 119 N HA 0.057 4.797 4.740 -0.000 0.000 0.224 119 N C -0.825 174.690 175.510 0.008 0.000 1.216 119 N CA -0.034 53.076 53.050 0.101 0.000 0.711 119 N CB -0.368 38.329 38.487 0.349 0.000 1.592 119 N HN 1.266 nan 8.380 nan 0.000 0.412 120 H N 0.723 119.806 119.070 0.021 0.000 3.342 120 H HA 0.122 4.678 4.556 0.000 0.000 0.237 120 H C 0.081 175.350 175.328 -0.099 0.000 1.044 120 H CA 1.011 57.055 56.048 -0.006 0.000 1.436 120 H CB -0.178 29.608 29.762 0.040 0.000 1.569 120 H HN 0.354 nan 8.280 nan 0.000 0.507 121 D N 2.224 122.525 120.400 -0.165 0.000 1.905 121 D HA 0.067 4.707 4.640 -0.000 0.000 0.296 121 D C 0.293 176.358 176.300 -0.391 0.000 1.073 121 D CA 0.279 53.950 54.000 -0.547 0.000 0.957 121 D CB 0.227 40.549 40.800 -0.797 0.000 1.165 121 D HN 0.318 nan 8.370 nan 0.000 0.422 122 F N -0.500 119.438 119.950 -0.021 0.000 2.450 122 F HA 0.515 5.042 4.527 -0.000 0.000 0.328 122 F C 0.288 176.337 175.800 0.415 0.000 1.068 122 F CA -0.999 57.115 58.000 0.191 0.000 1.007 122 F CB 1.094 40.277 39.000 0.305 0.000 1.251 122 F HN -0.090 nan 8.300 nan 0.000 0.492 123 I N 1.470 122.418 120.570 0.630 0.000 2.406 123 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 123 I C -0.468 175.776 176.117 0.212 0.000 0.999 123 I CA -0.830 60.744 61.300 0.456 0.000 1.124 123 I CB 1.803 40.003 38.000 0.334 0.000 1.289 123 I HN 0.739 nan 8.210 nan 0.000 0.441 124 A N 7.053 129.960 122.820 0.145 0.000 2.923 124 A HA 0.218 4.538 4.320 -0.000 0.000 0.306 124 A C -1.160 176.427 177.584 0.004 0.000 1.542 124 A CA -0.217 51.692 52.037 -0.214 0.000 1.225 124 A CB -0.399 18.476 19.000 -0.209 0.000 1.147 124 A HN 0.732 nan 8.150 nan 0.000 0.542 125 W N 2.457 123.688 121.300 -0.116 0.000 2.475 125 W HA 0.586 5.246 4.660 -0.000 0.000 0.317 125 W C -0.838 175.650 176.519 -0.052 0.000 1.046 125 W CA 0.182 57.500 57.345 -0.045 0.000 1.215 125 W CB 1.588 31.046 29.460 -0.005 0.000 1.335 125 W HN 0.436 nan 8.180 nan 0.000 0.471 126 V N 4.816 124.547 119.914 -0.304 0.000 3.045 126 V HA -0.038 4.082 4.120 -0.000 0.000 0.261 126 V C 0.337 176.247 176.094 -0.306 0.000 1.836 126 V CA -1.475 60.712 62.300 -0.188 0.000 0.950 126 V CB 1.282 33.071 31.823 -0.057 0.000 1.363 126 V HN 0.672 nan 8.190 nan 0.000 0.454 127 N N 2.139 120.734 118.700 -0.176 0.000 2.234 127 N HA -0.017 4.723 4.740 -0.000 0.000 0.211 127 N C -2.093 173.336 175.510 -0.136 0.000 1.171 127 N CA 0.853 53.820 53.050 -0.138 0.000 0.862 127 N CB -0.767 37.694 38.487 -0.043 0.000 0.860 127 N HN 0.600 nan 8.380 nan 0.000 0.356 128 P HA 0.232 nan 4.420 nan 0.000 0.258 128 P C -1.102 176.163 177.300 -0.059 0.000 1.647 128 P CA 0.259 63.318 63.100 -0.068 0.000 1.099 128 P CB 0.148 31.828 31.700 -0.034 0.000 1.604 129 D N 4.722 125.064 120.400 -0.098 0.000 2.968 129 D HA 0.122 4.762 4.640 -0.000 0.000 0.301 129 D C -1.661 174.511 176.300 -0.213 0.000 1.226 129 D CA -1.693 52.247 54.000 -0.099 0.000 0.746 129 D CB 0.849 41.608 40.800 -0.070 0.000 1.278 129 D HN 0.081 nan 8.370 nan 0.000 0.544 130 P HA -0.071 nan 4.420 nan 0.000 0.220 130 P C 1.338 177.812 177.300 -1.376 0.000 1.148 130 P CA 0.550 63.232 63.100 -0.697 0.000 0.803 130 P CB 0.160 31.605 31.700 -0.426 0.000 0.782 131 A N -0.181 122.358 122.820 -0.468 0.000 2.266 131 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 131 A C 2.039 179.569 177.584 -0.091 0.000 1.178 131 A CA 1.774 53.855 52.037 0.074 0.000 0.678 131 A CB -1.288 17.841 19.000 0.215 0.000 0.789 131 A HN 0.197 nan 8.150 nan 0.000 0.486 132 V N -0.968 118.752 119.914 -0.323 0.000 3.570 132 V HA -0.019 4.101 4.120 -0.000 0.000 0.257 132 V C 2.190 178.098 176.094 -0.309 0.000 1.272 132 V CA 1.101 63.280 62.300 -0.201 0.000 1.079 132 V CB 0.224 31.948 31.823 -0.165 0.000 0.829 132 V HN 0.720 nan 8.190 nan 0.000 0.454 133 E N 2.184 122.085 120.200 -0.498 0.000 2.017 133 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 133 E C 1.846 178.366 176.600 -0.133 0.000 0.997 133 E CA 2.066 58.273 56.400 -0.322 0.000 0.804 133 E CB -0.956 28.502 29.700 -0.403 0.000 0.757 133 E HN 0.429 nan 8.360 nan 0.000 0.448 134 F N 1.987 121.986 119.950 0.082 0.000 2.087 134 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 134 F C 2.494 178.368 175.800 0.123 0.000 1.100 134 F CA 0.845 58.898 58.000 0.088 0.000 1.226 134 F CB -1.729 37.313 39.000 0.071 0.000 0.983 134 F HN 0.210 nan 8.300 nan 0.000 0.479 135 A N 0.757 123.724 122.820 0.245 0.000 2.365 135 A HA -0.293 4.027 4.320 -0.000 0.000 0.201 135 A C 2.090 179.839 177.584 0.276 0.000 1.169 135 A CA 1.838 54.015 52.037 0.233 0.000 0.869 135 A CB -1.700 17.415 19.000 0.192 0.000 0.810 135 A HN 0.628 nan 8.150 nan 0.000 0.540 136 W N -0.192 121.048 121.300 -0.101 0.000 2.246 136 W HA -0.412 4.248 4.660 0.000 0.000 0.353 136 W C 2.676 179.243 176.519 0.081 0.000 1.487 136 W CA 2.196 59.472 57.345 -0.114 0.000 1.470 136 W CB -0.225 29.166 29.460 -0.116 0.000 1.050 136 W HN 0.642 nan 8.180 nan 0.000 0.471 137 R N 0.876 121.657 120.500 0.469 0.000 2.248 137 R HA -0.307 4.033 4.340 -0.000 0.000 0.236 137 R C 1.919 178.356 176.300 0.228 0.000 1.111 137 R CA 2.973 59.293 56.100 0.366 0.000 0.894 137 R CB -1.516 28.930 30.300 0.243 0.000 0.905 137 R HN 0.331 nan 8.270 nan 0.000 0.426 138 R N 0.114 120.689 120.500 0.126 0.000 2.174 138 R HA -0.179 4.161 4.340 -0.000 0.000 0.253 138 R C 2.424 178.650 176.300 -0.122 0.000 1.165 138 R CA 1.838 57.907 56.100 -0.052 0.000 0.984 138 R CB -0.617 29.573 30.300 -0.184 0.000 0.873 138 R HN 0.529 nan 8.270 nan 0.000 0.456 139 A N 0.677 123.484 122.820 -0.022 0.000 1.873 139 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 139 A C 1.703 179.121 177.584 -0.275 0.000 1.186 139 A CA 0.998 52.939 52.037 -0.160 0.000 0.616 139 A CB -0.552 18.331 19.000 -0.195 0.000 0.823 139 A HN 0.269 nan 8.150 nan 0.000 0.442 140 Y N -0.250 119.933 120.300 -0.194 0.000 2.062 140 Y HA -0.290 4.260 4.550 -0.000 0.000 0.272 140 Y C 2.741 178.570 175.900 -0.119 0.000 1.117 140 Y CA 1.639 59.634 58.100 -0.176 0.000 1.095 140 Y CB -0.672 37.697 38.460 -0.152 0.000 0.985 140 Y HN 0.131 nan 8.280 nan 0.000 0.479 141 M N 0.222 119.883 119.600 0.103 0.000 3.143 141 M HA -0.412 4.068 4.480 -0.000 0.000 0.270 141 M C 1.710 178.009 176.300 -0.002 0.000 0.901 141 M CA 2.374 57.691 55.300 0.027 0.000 0.981 141 M CB -1.711 30.888 32.600 -0.001 0.000 1.436 141 M HN 0.261 nan 8.290 nan 0.000 0.516 142 K N 0.513 120.890 120.400 -0.038 0.000 2.617 142 K HA 0.040 4.360 4.320 -0.000 0.000 0.324 142 K C 1.296 177.869 176.600 -0.044 0.000 0.794 142 K CA 1.723 57.983 56.287 -0.045 0.000 0.963 142 K CB -0.578 31.877 32.500 -0.075 0.000 0.779 142 K HN 0.548 nan 8.250 nan 0.000 0.852 143 V N -4.688 115.188 119.914 -0.063 0.000 0.688 143 V HA -0.411 3.709 4.120 -0.000 0.000 0.092 143 V C 0.789 176.861 176.094 -0.037 0.000 0.811 143 V CA 4.028 66.291 62.300 -0.061 0.000 3.105 143 V CB -2.552 29.221 31.823 -0.083 0.000 0.209 143 V HN 1.599 nan 8.190 nan 0.000 0.128 144 T N -4.893 109.643 114.554 -0.030 0.000 3.982 144 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 144 T C -2.020 172.669 174.700 -0.017 0.000 0.781 144 T CA 0.669 62.756 62.100 -0.021 0.000 1.224 144 T CB -1.360 67.496 68.868 -0.021 0.000 0.887 144 T HN 1.311 nan 8.240 nan 0.000 0.429 145 P HA 0.273 nan 4.420 nan 0.000 0.235 145 P C 0.670 177.957 177.300 -0.023 0.000 1.725 145 P CA 1.186 64.274 63.100 -0.021 0.000 0.894 145 P CB -0.686 30.999 31.700 -0.025 0.000 1.704 146 T N -4.471 110.073 114.554 -0.016 0.000 13.705 146 T HA -0.255 4.095 4.350 -0.000 0.000 0.418 146 T C 0.358 175.056 174.700 -0.003 0.000 1.449 146 T CA 0.289 62.379 62.100 -0.017 0.000 2.358 146 T CB -2.379 66.472 68.868 -0.027 0.000 2.772 146 T HN 0.344 nan 8.240 nan 0.000 0.461 147 V N 1.796 121.706 119.914 -0.006 0.000 3.411 147 V HA 0.003 4.123 4.120 -0.000 0.000 0.490 147 V C -0.132 175.940 176.094 -0.037 0.000 0.682 147 V CA 0.244 62.568 62.300 0.040 0.000 2.036 147 V CB -0.479 31.491 31.823 0.246 0.000 2.478 147 V HN 1.203 nan 8.190 nan 0.000 0.504 148 N N 1.663 120.334 118.700 -0.049 0.000 2.372 148 N HA 0.698 5.438 4.740 -0.000 0.000 0.285 148 N C -0.950 174.347 175.510 -0.355 0.000 1.008 148 N CA -0.852 52.100 53.050 -0.163 0.000 0.880 148 N CB 1.051 39.475 38.487 -0.105 0.000 1.239 148 N HN 0.561 nan 8.380 nan 0.000 0.484 149 I N 3.214 123.482 120.570 -0.503 0.000 2.325 149 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 149 I C -0.157 175.807 176.117 -0.255 0.000 1.019 149 I CA -0.174 60.762 61.300 -0.606 0.000 1.302 149 I CB 0.862 38.542 38.000 -0.534 0.000 1.401 149 I HN 0.552 nan 8.210 nan 0.000 0.485 150 D N 3.096 123.411 120.400 -0.141 0.000 2.677 150 D HA 0.664 5.304 4.640 -0.000 0.000 0.298 150 D C -0.904 175.394 176.300 -0.003 0.000 1.250 150 D CA -0.756 53.208 54.000 -0.060 0.000 0.888 150 D CB 1.044 41.812 40.800 -0.053 0.000 1.397 150 D HN 0.303 nan 8.370 nan 0.000 0.461 151 S N -0.957 114.743 115.700 -0.000 0.000 2.745 151 S HA 0.848 5.318 4.470 -0.000 0.000 0.306 151 S C -0.747 173.879 174.600 0.044 0.000 1.137 151 S CA -0.675 57.537 58.200 0.020 0.000 0.900 151 S CB 1.673 64.869 63.200 -0.006 0.000 1.176 151 S HN 0.516 nan 8.310 nan 0.000 0.520 152 S N 0.276 116.019 115.700 0.073 0.000 2.810 152 S HA 0.641 5.111 4.470 -0.000 0.000 0.315 152 S C -2.846 171.823 174.600 0.114 0.000 1.138 152 S CA -1.885 56.393 58.200 0.130 0.000 0.889 152 S CB 0.768 64.129 63.200 0.267 0.000 1.236 152 S HN 0.315 nan 8.310 nan 0.000 0.548 153 P HA 0.079 nan 4.420 nan 0.000 0.249 153 P C 0.009 177.365 177.300 0.093 0.000 1.140 153 P CA 1.776 64.950 63.100 0.123 0.000 0.803 153 P CB -0.109 31.688 31.700 0.162 0.000 0.745 154 A N 2.632 125.484 122.820 0.053 0.000 2.422 154 A HA 0.074 4.394 4.320 -0.000 0.000 0.209 154 A C 1.308 178.894 177.584 0.002 0.000 0.647 154 A CA 1.247 53.299 52.037 0.024 0.000 1.510 154 A CB -1.935 17.075 19.000 0.017 0.000 1.250 154 A HN 0.930 nan 8.150 nan 0.000 0.680 155 G N -0.670 108.129 108.800 -0.002 0.000 2.039 155 G HA2 0.226 4.186 3.960 -0.000 0.000 0.207 155 G HA3 0.226 4.186 3.960 -0.000 0.000 0.207 155 G C 0.128 174.997 174.900 -0.051 0.000 1.133 155 G CA 0.936 46.025 45.100 -0.018 0.000 1.296 155 G HN 1.862 nan 8.290 nan 0.000 0.459 156 N N 1.204 119.860 118.700 -0.074 0.000 2.039 156 N HA 0.521 5.261 4.740 -0.000 0.000 0.228 156 N C 0.461 175.897 175.510 -0.124 0.000 1.369 156 N CA 1.720 54.701 53.050 -0.115 0.000 0.806 156 N CB 0.995 39.430 38.487 -0.087 0.000 1.190 156 N HN 2.388 nan 8.380 nan 0.000 0.506 157 A N 0.000 122.761 122.820 -0.098 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 157 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486