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 1u7p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRLPKLAVFD LDYTLWPFWV DTHVDPPFHK SSDGTVRDRR GQNIQLYPEV DATA SEQUENCE PEVLGRLQSL GVPVAAASRT SEIQGANQLL ELFDLGKYFI QREIYPGSKV DATA SEQUENCE THFERLHHKT GVPFSQMVFF DDENRNIIDV GRLGVTCIHI RDGMSLQTLT DATA SEQUENCE QGLETFAKAQ AG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.076 0.000 1.109 2 T CA 0.000 62.133 62.100 0.055 0.000 1.349 2 T CB 0.000 68.903 68.868 0.059 0.000 0.612 3 R N 1.612 122.178 120.500 0.109 0.000 2.207 3 R HA 0.699 5.039 4.340 -0.001 0.000 0.334 3 R C -0.230 176.236 176.300 0.277 0.000 1.013 3 R CA -0.619 55.580 56.100 0.164 0.000 0.858 3 R CB 0.897 31.284 30.300 0.144 0.000 1.094 3 R HN 0.553 nan 8.270 nan 0.000 0.457 4 L N 5.006 126.340 121.223 0.186 0.000 2.357 4 L HA 0.505 4.844 4.340 -0.001 0.000 0.273 4 L C -1.698 175.168 176.870 -0.007 0.000 1.080 4 L CA -2.089 52.799 54.840 0.079 0.000 0.803 4 L CB 1.289 43.359 42.059 0.018 0.000 1.174 4 L HN 0.405 nan 8.230 nan 0.000 0.443 5 P HA 0.128 nan 4.420 nan 0.000 0.276 5 P C -0.672 176.505 177.300 -0.205 0.000 1.252 5 P CA -0.495 62.200 63.100 -0.675 0.000 0.802 5 P CB 1.068 32.009 31.700 -1.265 0.000 1.035 6 K N 0.047 120.397 120.400 -0.082 0.000 2.393 6 K HA 0.208 4.528 4.320 -0.001 0.000 0.193 6 K C 0.299 176.878 176.600 -0.035 0.000 1.026 6 K CA 0.106 56.378 56.287 -0.025 0.000 1.064 6 K CB -0.368 32.144 32.500 0.021 0.000 0.833 6 K HN 0.348 nan 8.250 nan 0.000 0.521 7 L N -0.594 120.592 121.223 -0.062 0.000 2.565 7 L HA 0.472 4.811 4.340 -0.001 0.000 0.261 7 L C -2.023 174.814 176.870 -0.055 0.000 0.932 7 L CA -0.578 54.241 54.840 -0.035 0.000 0.878 7 L CB 1.939 43.995 42.059 -0.006 0.000 1.333 7 L HN -0.040 nan 8.230 nan 0.000 0.409 8 A N 4.500 127.299 122.820 -0.036 0.000 2.318 8 A HA 0.852 5.171 4.320 -0.001 0.000 0.317 8 A C -1.332 176.203 177.584 -0.082 0.000 1.159 8 A CA -0.521 51.474 52.037 -0.070 0.000 0.799 8 A CB 1.424 20.401 19.000 -0.039 0.000 1.194 8 A HN 0.581 nan 8.150 nan 0.000 0.479 9 V N 2.210 122.072 119.914 -0.087 0.000 2.555 9 V HA 0.643 4.762 4.120 -0.001 0.000 0.302 9 V C -0.965 175.134 176.094 0.008 0.000 1.038 9 V CA -0.386 61.949 62.300 0.059 0.000 0.887 9 V CB 1.223 33.116 31.823 0.116 0.000 0.991 9 V HN 0.736 nan 8.190 nan 0.000 0.434 10 F N 1.480 121.683 119.950 0.423 0.000 2.532 10 F HA 0.550 5.077 4.527 -0.001 0.000 0.321 10 F C 0.227 176.186 175.800 0.266 0.000 1.089 10 F CA -0.681 57.512 58.000 0.321 0.000 0.926 10 F CB 1.685 40.786 39.000 0.168 0.000 1.168 10 F HN 0.504 nan 8.300 nan 0.000 0.459 11 D N 0.906 121.508 120.400 0.336 0.000 2.451 11 D HA 0.394 5.034 4.640 -0.001 0.000 0.259 11 D C 0.502 176.793 176.300 -0.015 0.000 1.201 11 D CA -0.028 54.082 54.000 0.182 0.000 1.028 11 D CB 1.011 41.877 40.800 0.110 0.000 1.095 11 D HN 0.462 nan 8.370 nan 0.000 0.539 12 L N -0.421 120.690 121.223 -0.186 0.000 2.488 12 L HA 0.196 4.535 4.340 -0.001 0.000 0.186 12 L C 0.339 176.661 176.870 -0.913 0.000 1.124 12 L CA -0.239 54.202 54.840 -0.665 0.000 0.838 12 L CB -0.258 41.431 42.059 -0.616 0.000 1.107 12 L HN 0.278 nan 8.230 nan 0.000 0.494 13 D N 0.493 120.672 120.400 -0.369 0.000 2.488 13 D HA -0.022 4.618 4.640 -0.001 0.000 0.238 13 D C -0.112 176.170 176.300 -0.029 0.000 1.138 13 D CA 0.384 54.302 54.000 -0.137 0.000 0.873 13 D CB 0.357 41.418 40.800 0.435 0.000 1.183 13 D HN 0.133 nan 8.370 nan 0.000 0.458 14 Y N -0.112 120.127 120.300 -0.103 0.000 3.875 14 Y HA -0.337 4.213 4.550 -0.000 0.000 0.216 14 Y C 1.490 177.387 175.900 -0.004 0.000 1.148 14 Y CA 1.091 59.215 58.100 0.041 0.000 1.629 14 Y CB -1.629 36.852 38.460 0.035 0.000 1.506 14 Y HN 0.397 nan 8.280 nan 0.000 0.629 15 T N -2.058 112.479 114.554 -0.029 0.000 3.280 15 T HA 0.228 4.577 4.350 -0.001 0.000 0.256 15 T C 1.449 176.039 174.700 -0.183 0.000 0.995 15 T CA 0.527 62.554 62.100 -0.122 0.000 1.144 15 T CB 0.089 68.915 68.868 -0.070 0.000 1.140 15 T HN 0.202 nan 8.240 nan 0.000 0.423 16 L N -0.144 120.872 121.223 -0.345 0.000 2.408 16 L HA 0.340 4.679 4.340 -0.001 0.000 0.215 16 L C -0.045 176.764 176.870 -0.102 0.000 1.081 16 L CA 0.096 54.754 54.840 -0.303 0.000 0.840 16 L CB 0.258 42.002 42.059 -0.525 0.000 1.002 16 L HN 0.438 nan 8.230 nan 0.000 0.468 17 W N -1.559 119.601 121.300 -0.234 0.000 3.138 17 W HA 0.439 5.098 4.660 -0.002 0.000 0.331 17 W C -2.724 173.209 176.519 -0.977 0.000 1.166 17 W CA -2.810 54.103 57.345 -0.719 0.000 1.212 17 W CB -0.247 28.675 29.460 -0.898 0.000 1.399 17 W HN -0.305 nan 8.180 nan 0.000 0.514 18 P HA 0.087 nan 4.420 nan 0.000 0.238 18 P C -0.880 175.966 177.300 -0.758 0.000 1.714 18 P CA 0.683 63.346 63.100 -0.729 0.000 0.908 18 P CB -0.892 30.453 31.700 -0.592 0.000 1.893 19 F N -3.542 115.759 119.950 -1.080 0.000 2.944 19 F HA 0.524 5.050 4.527 -0.002 0.000 0.324 19 F C -1.976 173.642 175.800 -0.303 0.000 1.151 19 F CA -1.699 55.709 58.000 -0.988 0.000 0.883 19 F CB 0.376 39.057 39.000 -0.530 0.000 1.341 19 F HN -0.242 nan 8.300 nan 0.000 0.456 20 W N 2.501 124.166 121.300 0.609 0.000 2.314 20 W HA 0.487 5.147 4.660 0.000 0.000 0.310 20 W C 1.024 177.910 176.519 0.611 0.000 1.075 20 W CA -1.276 56.398 57.345 0.548 0.000 1.253 20 W CB 1.641 31.408 29.460 0.513 0.000 1.238 20 W HN 0.649 nan 8.180 nan 0.000 0.440 21 V N 3.720 124.078 119.914 0.741 0.000 2.720 21 V HA -0.254 3.865 4.120 -0.001 0.000 0.256 21 V C 1.682 178.045 176.094 0.449 0.000 1.082 21 V CA 2.622 65.270 62.300 0.580 0.000 1.101 21 V CB -0.377 31.705 31.823 0.432 0.000 0.693 21 V HN 0.556 nan 8.190 nan 0.000 0.479 22 D N -2.461 118.180 120.400 0.402 0.000 2.328 22 D HA 0.029 4.668 4.640 -0.001 0.000 0.221 22 D C 1.313 177.746 176.300 0.221 0.000 1.072 22 D CA 0.996 55.152 54.000 0.260 0.000 0.850 22 D CB 0.602 41.511 40.800 0.182 0.000 0.922 22 D HN 0.451 nan 8.370 nan 0.000 0.516 23 T N -1.304 113.435 114.554 0.308 0.000 3.313 23 T HA 0.057 4.407 4.350 -0.001 0.000 0.266 23 T C 0.996 175.758 174.700 0.104 0.000 0.987 23 T CA 0.026 62.237 62.100 0.186 0.000 1.086 23 T CB -0.206 68.798 68.868 0.226 0.000 1.159 23 T HN 0.133 nan 8.240 nan 0.000 0.450 24 H N 1.364 120.613 119.070 0.298 0.000 2.555 24 H HA 0.339 4.894 4.556 -0.001 0.000 0.269 24 H C 0.610 175.933 175.328 -0.007 0.000 0.988 24 H CA 0.429 56.556 56.048 0.132 0.000 1.178 24 H CB 0.136 29.959 29.762 0.101 0.000 1.373 24 H HN 0.225 nan 8.280 nan 0.000 0.588 25 V N -2.961 117.030 119.914 0.128 0.000 3.007 25 V HA 0.343 4.463 4.120 -0.001 0.000 0.311 25 V C -0.968 175.152 176.094 0.045 0.000 1.120 25 V CA -1.267 61.068 62.300 0.058 0.000 0.980 25 V CB 3.148 35.022 31.823 0.086 0.000 1.033 25 V HN -0.095 nan 8.190 nan 0.000 0.429 26 D N 3.673 124.035 120.400 -0.062 0.000 2.412 26 D HA 0.447 5.087 4.640 -0.001 0.000 0.224 26 D C -2.695 173.369 176.300 -0.393 0.000 1.093 26 D CA -0.985 52.927 54.000 -0.147 0.000 0.850 26 D CB 2.230 42.970 40.800 -0.100 0.000 1.046 26 D HN 0.443 nan 8.370 nan 0.000 0.507 27 P HA 0.165 nan 4.420 nan 0.000 0.272 27 P C -2.423 174.624 177.300 -0.422 0.000 1.240 27 P CA -0.939 61.675 63.100 -0.809 0.000 0.791 27 P CB 0.247 31.689 31.700 -0.430 0.000 0.978 28 P HA 0.303 nan 4.420 nan 0.000 0.289 28 P C -0.974 175.976 177.300 -0.584 0.000 1.299 28 P CA -0.059 62.797 63.100 -0.407 0.000 0.766 28 P CB 0.437 32.060 31.700 -0.127 0.000 1.226 29 F N -1.389 118.574 119.950 0.022 0.000 2.598 29 F HA 0.577 5.103 4.527 -0.002 0.000 0.327 29 F C 0.746 176.578 175.800 0.054 0.000 1.057 29 F CA -0.293 57.702 58.000 -0.009 0.000 0.957 29 F CB 1.447 40.384 39.000 -0.106 0.000 1.278 29 F HN 0.389 nan 8.300 nan 0.000 0.484 30 H N -1.264 117.856 119.070 0.083 0.000 3.037 30 H HA 0.371 4.926 4.556 -0.001 0.000 0.336 30 H C -1.931 173.369 175.328 -0.045 0.000 1.323 30 H CA -1.268 54.779 56.048 -0.001 0.000 1.159 30 H CB 1.235 30.987 29.762 -0.016 0.000 1.882 30 H HN 0.518 nan 8.280 nan 0.000 0.535 31 K N 2.025 122.401 120.400 -0.040 0.000 2.297 31 K HA 0.275 4.594 4.320 -0.001 0.000 0.286 31 K C 0.497 177.101 176.600 0.006 0.000 1.053 31 K CA -0.147 56.078 56.287 -0.103 0.000 0.940 31 K CB 1.336 33.797 32.500 -0.066 0.000 1.019 31 K HN 0.740 nan 8.250 nan 0.000 0.475 32 S N 0.718 116.380 115.700 -0.064 0.000 2.623 32 S HA 0.049 4.518 4.470 -0.001 0.000 0.278 32 S C 1.622 176.241 174.600 0.031 0.000 1.148 32 S CA -0.066 58.160 58.200 0.043 0.000 1.028 32 S CB 0.915 64.108 63.200 -0.013 0.000 1.145 32 S HN 0.641 nan 8.310 nan 0.000 0.523 33 S N 0.929 116.651 115.700 0.037 0.000 2.400 33 S HA -0.239 4.230 4.470 -0.001 0.000 0.234 33 S C 0.897 175.501 174.600 0.007 0.000 1.049 33 S CA 1.742 59.955 58.200 0.021 0.000 1.039 33 S CB -1.136 62.074 63.200 0.018 0.000 0.856 33 S HN 0.913 nan 8.310 nan 0.000 0.465 34 D N -0.966 119.433 120.400 -0.001 0.000 2.462 34 D HA 0.403 5.042 4.640 -0.001 0.000 0.221 34 D C 1.266 177.560 176.300 -0.010 0.000 1.173 34 D CA 0.294 54.292 54.000 -0.004 0.000 0.831 34 D CB -0.151 40.647 40.800 -0.004 0.000 1.001 34 D HN 0.590 nan 8.370 nan 0.000 0.499 35 G N 0.600 109.389 108.800 -0.018 0.000 2.268 35 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.240 35 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.240 35 G C 0.591 175.454 174.900 -0.062 0.000 1.010 35 G CA 0.292 45.373 45.100 -0.032 0.000 0.618 35 G HN 0.780 nan 8.290 nan 0.000 0.516 36 T N 0.000 114.520 114.554 -0.057 0.000 2.928 36 T HA 0.496 4.845 4.350 -0.001 0.000 0.305 36 T C 0.583 175.187 174.700 -0.161 0.000 1.035 36 T CA -0.007 62.048 62.100 -0.076 0.000 1.145 36 T CB 2.163 71.001 68.868 -0.051 0.000 0.963 36 T HN 0.885 nan 8.240 nan 0.000 0.545 37 V N 4.539 124.326 119.914 -0.212 0.000 2.614 37 V HA 0.414 4.534 4.120 -0.001 0.000 0.291 37 V C 0.751 176.691 176.094 -0.256 0.000 1.049 37 V CA -0.292 61.817 62.300 -0.319 0.000 1.038 37 V CB 0.377 31.886 31.823 -0.523 0.000 0.980 37 V HN 0.870 nan 8.190 nan 0.000 0.481 38 R N 2.190 122.467 120.500 -0.372 0.000 2.774 38 R HA 0.492 4.831 4.340 -0.001 0.000 0.272 38 R C -1.273 174.946 176.300 -0.135 0.000 1.000 38 R CA -0.892 55.044 56.100 -0.273 0.000 0.906 38 R CB 2.050 32.159 30.300 -0.319 0.000 1.227 38 R HN 0.868 nan 8.270 nan 0.000 0.468 39 D N -0.031 120.366 120.400 -0.004 0.000 2.549 39 D HA 0.172 4.812 4.640 -0.001 0.000 0.270 39 D C 0.521 176.814 176.300 -0.012 0.000 1.181 39 D CA -0.683 53.294 54.000 -0.038 0.000 1.070 39 D CB 0.635 41.396 40.800 -0.066 0.000 1.154 39 D HN 0.341 nan 8.370 nan 0.000 0.602 40 R N -0.981 119.471 120.500 -0.080 0.000 2.249 40 R HA -0.030 4.309 4.340 -0.001 0.000 0.230 40 R C 1.541 177.829 176.300 -0.020 0.000 1.121 40 R CA 0.870 56.945 56.100 -0.042 0.000 0.997 40 R CB -0.114 30.137 30.300 -0.083 0.000 0.867 40 R HN 0.317 nan 8.270 nan 0.000 0.465 41 R N -0.410 120.075 120.500 -0.025 0.000 2.427 41 R HA 0.089 4.428 4.340 -0.001 0.000 0.262 41 R C 0.622 176.916 176.300 -0.010 0.000 0.943 41 R CA 0.414 56.503 56.100 -0.017 0.000 1.081 41 R CB 0.904 31.191 30.300 -0.023 0.000 1.166 41 R HN 0.335 nan 8.270 nan 0.000 0.534 42 G N 1.497 110.299 108.800 0.003 0.000 2.168 42 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 42 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 42 G C 0.004 174.885 174.900 -0.033 0.000 0.997 42 G CA 0.080 45.179 45.100 -0.001 0.000 0.708 42 G HN 0.371 nan 8.290 nan 0.000 0.520 43 Q N -0.028 119.744 119.800 -0.047 0.000 2.364 43 Q HA 0.121 4.460 4.340 -0.001 0.000 0.267 43 Q C 0.508 176.455 176.000 -0.090 0.000 0.999 43 Q CA -0.134 55.627 55.803 -0.071 0.000 0.886 43 Q CB 0.618 29.299 28.738 -0.095 0.000 1.243 43 Q HN 0.488 nan 8.270 nan 0.000 0.415 44 N N 3.421 122.069 118.700 -0.086 0.000 2.399 44 N HA 0.060 4.799 4.740 -0.001 0.000 0.259 44 N C -0.802 174.652 175.510 -0.092 0.000 1.160 44 N CA -0.436 52.568 53.050 -0.076 0.000 0.946 44 N CB 0.412 38.868 38.487 -0.050 0.000 1.156 44 N HN 0.373 nan 8.380 nan 0.000 0.489 45 I N 3.144 123.666 120.570 -0.080 0.000 2.352 45 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 45 I C 0.199 176.438 176.117 0.203 0.000 1.036 45 I CA 0.055 61.327 61.300 -0.048 0.000 1.336 45 I CB 0.967 38.914 38.000 -0.088 0.000 1.407 45 I HN 0.537 nan 8.210 nan 0.000 0.497 46 Q N 4.240 124.128 119.800 0.147 0.000 2.423 46 Q HA 0.584 4.923 4.340 -0.001 0.000 0.278 46 Q C -1.142 174.768 176.000 -0.150 0.000 1.097 46 Q CA -0.948 54.900 55.803 0.075 0.000 0.809 46 Q CB 2.951 31.694 28.738 0.008 0.000 1.391 46 Q HN 0.274 nan 8.270 nan 0.000 0.428 47 L N 0.746 121.737 121.223 -0.386 0.000 2.454 47 L HA 0.361 4.701 4.340 -0.001 0.000 0.256 47 L C -0.476 176.253 176.870 -0.236 0.000 1.136 47 L CA -0.287 54.324 54.840 -0.383 0.000 0.804 47 L CB 0.051 41.829 42.059 -0.469 0.000 1.181 47 L HN 0.565 nan 8.230 nan 0.000 0.469 48 Y N 2.638 122.843 120.300 -0.158 0.000 2.497 48 Y HA 0.044 4.593 4.550 -0.002 0.000 0.334 48 Y C -0.956 174.870 175.900 -0.123 0.000 1.199 48 Y CA -0.618 57.408 58.100 -0.123 0.000 1.425 48 Y CB -0.052 38.324 38.460 -0.140 0.000 1.291 48 Y HN 0.532 nan 8.280 nan 0.000 0.562 49 P HA -0.254 nan 4.420 nan 0.000 0.217 49 P C 0.066 177.355 177.300 -0.018 0.000 1.151 49 P CA 1.886 64.990 63.100 0.008 0.000 0.849 49 P CB 0.313 32.023 31.700 0.017 0.000 0.787 50 E N -1.028 119.154 120.200 -0.031 0.000 2.465 50 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 50 E C 1.758 178.272 176.600 -0.143 0.000 1.028 50 E CA -0.321 56.031 56.400 -0.080 0.000 0.899 50 E CB 0.017 29.667 29.700 -0.084 0.000 1.032 50 E HN 0.008 nan 8.360 nan 0.000 0.468 51 V N 1.721 121.545 119.914 -0.150 0.000 2.252 51 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 51 V C -0.742 175.158 176.094 -0.323 0.000 1.056 51 V CA 2.100 64.248 62.300 -0.253 0.000 1.022 51 V CB -1.144 30.549 31.823 -0.216 0.000 0.641 51 V HN 0.239 nan 8.190 nan 0.000 0.445 52 P HA -0.144 nan 4.420 nan 0.000 0.215 52 P C 1.462 178.599 177.300 -0.272 0.000 1.153 52 P CA 1.389 64.353 63.100 -0.227 0.000 0.853 52 P CB -0.019 31.672 31.700 -0.015 0.000 0.788 53 E N -0.882 119.212 120.200 -0.177 0.000 2.106 53 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 53 E C 2.013 178.488 176.600 -0.208 0.000 0.984 53 E CA 0.764 57.077 56.400 -0.145 0.000 0.806 53 E CB -1.323 28.320 29.700 -0.096 0.000 0.750 53 E HN 0.034 nan 8.360 nan 0.000 0.458 54 V N 0.797 120.545 119.914 -0.277 0.000 2.295 54 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 54 V C 2.133 177.993 176.094 -0.391 0.000 1.049 54 V CA 1.536 63.648 62.300 -0.314 0.000 1.024 54 V CB -0.421 31.171 31.823 -0.384 0.000 0.648 54 V HN 0.256 nan 8.190 nan 0.000 0.447 55 L N 0.152 121.011 121.223 -0.608 0.000 2.156 55 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 55 L C 2.585 179.150 176.870 -0.508 0.000 1.095 55 L CA 1.379 55.763 54.840 -0.760 0.000 0.770 55 L CB -1.044 40.175 42.059 -1.400 0.000 0.914 55 L HN 0.461 nan 8.230 nan 0.000 0.439 56 G N 0.164 108.727 108.800 -0.394 0.000 2.408 56 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 56 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 56 G C 1.708 176.580 174.900 -0.047 0.000 1.150 56 G CA 0.576 45.647 45.100 -0.049 0.000 0.776 56 G HN 0.192 nan 8.290 nan 0.000 0.542 57 R N 0.514 120.955 120.500 -0.098 0.000 2.081 57 R HA 0.080 4.419 4.340 -0.001 0.000 0.235 57 R C 2.436 178.708 176.300 -0.047 0.000 1.131 57 R CA 1.186 57.248 56.100 -0.064 0.000 0.960 57 R CB -0.829 29.424 30.300 -0.078 0.000 0.856 57 R HN 0.394 nan 8.270 nan 0.000 0.436 58 L N -0.072 121.111 121.223 -0.067 0.000 2.093 58 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 58 L C 2.624 179.485 176.870 -0.015 0.000 1.085 58 L CA 1.617 56.437 54.840 -0.034 0.000 0.755 58 L CB -0.463 41.580 42.059 -0.028 0.000 0.904 58 L HN 0.302 nan 8.230 nan 0.000 0.435 59 Q N -0.403 119.395 119.800 -0.003 0.000 2.061 59 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 59 Q C 2.445 178.455 176.000 0.016 0.000 0.984 59 Q CA 2.203 58.023 55.803 0.029 0.000 0.846 59 Q CB -0.203 28.586 28.738 0.086 0.000 0.902 59 Q HN 0.329 nan 8.270 nan 0.000 0.421 60 S N -0.794 114.913 115.700 0.011 0.000 2.383 60 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 60 S C 1.646 176.248 174.600 0.003 0.000 1.030 60 S CA 1.098 59.301 58.200 0.006 0.000 1.002 60 S CB -0.212 62.989 63.200 0.002 0.000 0.829 60 S HN 0.483 nan 8.310 nan 0.000 0.467 61 L N 0.403 121.626 121.223 -0.001 0.000 2.478 61 L HA 0.203 4.542 4.340 -0.001 0.000 0.223 61 L C 1.780 178.650 176.870 -0.000 0.000 1.140 61 L CA 0.530 55.370 54.840 -0.000 0.000 0.842 61 L CB -0.515 41.542 42.059 -0.003 0.000 0.953 61 L HN 0.594 nan 8.230 nan 0.000 0.452 62 G N 0.164 108.965 108.800 0.000 0.000 2.136 62 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 62 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 62 G C 0.099 174.996 174.900 -0.005 0.000 0.989 62 G CA -0.004 45.096 45.100 0.000 0.000 0.682 62 G HN 0.106 nan 8.290 nan 0.000 0.522 63 V N 1.881 121.790 119.914 -0.009 0.000 2.348 63 V HA 0.384 4.503 4.120 -0.001 0.000 0.270 63 V C -1.383 174.706 176.094 -0.008 0.000 1.037 63 V CA -1.490 60.799 62.300 -0.018 0.000 0.872 63 V CB 1.324 33.128 31.823 -0.032 0.000 1.002 63 V HN 0.131 nan 8.190 nan 0.000 0.464 64 P HA 0.192 nan 4.420 nan 0.000 0.269 64 P C -0.671 176.637 177.300 0.014 0.000 1.209 64 P CA 0.070 63.173 63.100 0.005 0.000 0.776 64 P CB 0.717 32.419 31.700 0.004 0.000 0.876 65 V N 1.815 121.740 119.914 0.017 0.000 2.680 65 V HA 0.801 4.920 4.120 -0.001 0.000 0.309 65 V C 0.096 176.277 176.094 0.145 0.000 1.052 65 V CA -0.535 61.791 62.300 0.044 0.000 0.908 65 V CB 1.672 33.429 31.823 -0.109 0.000 1.001 65 V HN 0.724 nan 8.190 nan 0.000 0.431 66 A N 2.791 125.778 122.820 0.277 0.000 2.527 66 A HA 1.026 5.345 4.320 -0.001 0.000 0.293 66 A C -0.675 177.227 177.584 0.530 0.000 1.117 66 A CA -0.326 51.938 52.037 0.379 0.000 0.723 66 A CB 1.962 21.027 19.000 0.110 0.000 1.313 66 A HN 1.467 nan 8.150 nan 0.000 0.411 67 A N -0.238 122.795 122.820 0.355 0.000 2.365 67 A HA 0.862 5.181 4.320 -0.001 0.000 0.318 67 A C -0.277 177.354 177.584 0.079 0.000 1.091 67 A CA -0.020 52.146 52.037 0.214 0.000 0.763 67 A CB 1.331 20.251 19.000 -0.134 0.000 1.248 67 A HN 2.418 nan 8.150 nan 0.000 0.442 68 A N 1.391 124.279 122.820 0.112 0.000 2.522 68 A HA 0.692 5.011 4.320 -0.001 0.000 0.285 68 A C -0.357 177.248 177.584 0.037 0.000 1.198 68 A CA -0.022 52.038 52.037 0.038 0.000 0.742 68 A CB 0.722 19.699 19.000 -0.039 0.000 1.176 68 A HN 1.492 nan 8.150 nan 0.000 0.444 69 S N 1.355 117.040 115.700 -0.025 0.000 2.536 69 S HA 0.553 5.022 4.470 -0.001 0.000 0.298 69 S C 0.516 175.092 174.600 -0.041 0.000 1.083 69 S CA -0.648 57.545 58.200 -0.012 0.000 0.995 69 S CB 1.236 64.461 63.200 0.041 0.000 1.058 69 S HN 0.653 nan 8.310 nan 0.000 0.488 70 R N 1.402 121.899 120.500 -0.005 0.000 2.359 70 R HA 0.117 4.456 4.340 -0.001 0.000 0.231 70 R C 0.485 176.856 176.300 0.117 0.000 0.913 70 R CA -0.049 56.087 56.100 0.059 0.000 1.075 70 R CB 0.113 30.430 30.300 0.029 0.000 1.087 70 R HN 0.616 nan 8.270 nan 0.000 0.515 71 T N 0.202 114.834 114.554 0.130 0.000 2.932 71 T HA -0.029 4.320 4.350 -0.001 0.000 0.312 71 T C 1.461 176.255 174.700 0.157 0.000 1.071 71 T CA 0.169 62.361 62.100 0.153 0.000 1.128 71 T CB 0.947 69.939 68.868 0.207 0.000 0.984 71 T HN 0.323 nan 8.240 nan 0.000 0.549 72 S N 2.155 117.937 115.700 0.137 0.000 2.501 72 S HA 0.095 4.565 4.470 -0.001 0.000 0.220 72 S C 0.875 175.557 174.600 0.136 0.000 0.997 72 S CA -0.035 58.241 58.200 0.127 0.000 0.919 72 S CB 0.032 63.289 63.200 0.094 0.000 0.778 72 S HN 0.692 nan 8.310 nan 0.000 0.523 73 E N 1.664 121.960 120.200 0.160 0.000 2.122 73 E HA 0.375 4.725 4.350 -0.001 0.000 0.288 73 E C 0.543 177.259 176.600 0.194 0.000 1.260 73 E CA -0.396 56.109 56.400 0.175 0.000 1.344 73 E CB -1.043 28.783 29.700 0.211 0.000 1.337 73 E HN 0.551 nan 8.360 nan 0.000 0.484 74 I N 1.116 121.787 120.570 0.168 0.000 2.202 74 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 74 I C 2.116 178.329 176.117 0.161 0.000 1.091 74 I CA 0.963 62.364 61.300 0.167 0.000 1.368 74 I CB -0.111 37.984 38.000 0.158 0.000 1.058 74 I HN 0.427 nan 8.210 nan 0.000 0.410 75 Q N 0.673 120.560 119.800 0.146 0.000 2.084 75 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 75 Q C 2.406 178.518 176.000 0.187 0.000 0.978 75 Q CA 1.671 57.557 55.803 0.139 0.000 0.844 75 Q CB -0.437 28.367 28.738 0.109 0.000 0.898 75 Q HN 0.658 nan 8.270 nan 0.000 0.426 76 G N 0.654 109.599 108.800 0.241 0.000 2.418 76 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 76 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 76 G C 1.486 176.540 174.900 0.257 0.000 1.158 76 G CA 0.874 46.217 45.100 0.405 0.000 0.771 76 G HN 0.418 nan 8.290 nan 0.000 0.545 77 A N 1.315 124.276 122.820 0.235 0.000 1.877 77 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 77 A C 2.298 180.013 177.584 0.219 0.000 1.186 77 A CA 1.820 54.019 52.037 0.270 0.000 0.620 77 A CB -0.509 18.680 19.000 0.314 0.000 0.822 77 A HN 0.348 nan 8.150 nan 0.000 0.443 78 N N -0.549 118.251 118.700 0.166 0.000 2.120 78 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 78 N C 1.964 177.542 175.510 0.115 0.000 1.024 78 N CA 1.593 54.718 53.050 0.124 0.000 0.852 78 N CB -0.384 38.165 38.487 0.104 0.000 1.003 78 N HN 0.774 nan 8.380 nan 0.000 0.424 79 Q N 0.812 120.686 119.800 0.124 0.000 2.084 79 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 79 Q C 2.164 178.188 176.000 0.040 0.000 0.978 79 Q CA 0.965 56.833 55.803 0.109 0.000 0.844 79 Q CB -0.013 28.846 28.738 0.201 0.000 0.898 79 Q HN 0.335 nan 8.270 nan 0.000 0.426 80 L N 0.217 121.417 121.223 -0.039 0.000 2.017 80 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 80 L C 2.463 179.474 176.870 0.234 0.000 1.073 80 L CA 0.955 55.748 54.840 -0.078 0.000 0.745 80 L CB -0.482 41.337 42.059 -0.400 0.000 0.894 80 L HN 0.343 nan 8.230 nan 0.000 0.432 81 L N -0.500 120.880 121.223 0.262 0.000 2.043 81 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 81 L C 2.543 179.543 176.870 0.217 0.000 1.075 81 L CA 1.228 56.230 54.840 0.271 0.000 0.752 81 L CB -0.403 41.732 42.059 0.127 0.000 0.891 81 L HN 0.247 nan 8.230 nan 0.000 0.432 82 E N -0.035 120.244 120.200 0.133 0.000 2.072 82 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 82 E C 2.253 178.882 176.600 0.048 0.000 0.982 82 E CA 0.825 57.279 56.400 0.090 0.000 0.803 82 E CB -0.158 29.581 29.700 0.064 0.000 0.755 82 E HN 0.345 nan 8.360 nan 0.000 0.453 83 L N -0.738 120.471 121.223 -0.023 0.000 2.141 83 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 83 L C 1.409 178.144 176.870 -0.225 0.000 1.094 83 L CA 0.819 55.557 54.840 -0.170 0.000 0.763 83 L CB -0.189 41.676 42.059 -0.325 0.000 0.908 83 L HN 0.136 nan 8.230 nan 0.000 0.437 84 F N -0.574 119.403 119.950 0.044 0.000 2.765 84 F HA 0.008 4.534 4.527 -0.001 0.000 0.302 84 F C 0.660 176.521 175.800 0.102 0.000 1.111 84 F CA -0.069 57.973 58.000 0.070 0.000 1.359 84 F CB -0.075 38.985 39.000 0.101 0.000 1.097 84 F HN 0.061 nan 8.300 nan 0.000 0.577 85 D N 0.857 121.386 120.400 0.216 0.000 2.705 85 D HA -0.213 4.426 4.640 -0.001 0.000 0.240 85 D C 0.399 176.832 176.300 0.222 0.000 1.137 85 D CA 0.517 54.613 54.000 0.161 0.000 0.677 85 D CB -1.084 39.782 40.800 0.111 0.000 1.049 85 D HN 0.353 nan 8.370 nan 0.000 0.427 86 L N -1.008 120.399 121.223 0.307 0.000 2.638 86 L HA 0.325 4.665 4.340 -0.001 0.000 0.232 86 L C 2.643 179.803 176.870 0.483 0.000 1.099 86 L CA 0.342 55.471 54.840 0.482 0.000 0.883 86 L CB -0.005 42.369 42.059 0.526 0.000 1.136 86 L HN 0.296 nan 8.230 nan 0.000 0.492 87 G N 1.956 110.929 108.800 0.288 0.000 2.469 87 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.220 87 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.220 87 G C 1.563 176.593 174.900 0.217 0.000 1.136 87 G CA 1.132 46.385 45.100 0.255 0.000 0.759 87 G HN 0.536 nan 8.290 nan 0.000 0.562 88 K N -0.610 119.813 120.400 0.039 0.000 2.281 88 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 88 K C 1.790 178.300 176.600 -0.149 0.000 1.046 88 K CA 1.222 57.441 56.287 -0.114 0.000 0.938 88 K CB -0.439 31.891 32.500 -0.284 0.000 0.737 88 K HN 0.474 nan 8.250 nan 0.000 0.458 89 Y N 0.038 120.371 120.300 0.054 0.000 2.517 89 Y HA 0.169 4.719 4.550 -0.001 0.000 0.281 89 Y C 0.226 175.932 175.900 -0.323 0.000 1.125 89 Y CA -0.499 57.493 58.100 -0.180 0.000 1.283 89 Y CB 0.308 38.542 38.460 -0.376 0.000 1.042 89 Y HN -0.116 nan 8.280 nan 0.000 0.547 90 F N 0.261 120.306 119.950 0.160 0.000 2.443 90 F HA 0.277 4.803 4.527 -0.001 0.000 0.335 90 F C 0.947 176.794 175.800 0.077 0.000 1.104 90 F CA -1.434 56.639 58.000 0.121 0.000 1.013 90 F CB 1.037 40.108 39.000 0.117 0.000 1.136 90 F HN -0.177 nan 8.300 nan 0.000 0.470 91 I N -1.390 119.312 120.570 0.220 0.000 3.783 91 I HA 0.264 4.433 4.170 -0.001 0.000 0.310 91 I C -0.164 176.031 176.117 0.129 0.000 1.274 91 I CA 0.458 61.838 61.300 0.132 0.000 1.294 91 I CB 0.078 38.123 38.000 0.074 0.000 1.051 91 I HN 0.359 nan 8.210 nan 0.000 0.435 92 Q N 1.863 121.768 119.800 0.176 0.000 2.391 92 Q HA 0.567 4.906 4.340 -0.001 0.000 0.279 92 Q C -1.297 174.784 176.000 0.135 0.000 1.028 92 Q CA -0.404 55.473 55.803 0.123 0.000 0.836 92 Q CB 3.074 31.856 28.738 0.073 0.000 1.414 92 Q HN 0.339 nan 8.270 nan 0.000 0.397 93 R N 1.111 121.658 120.500 0.077 0.000 2.514 93 R HA 0.431 4.770 4.340 -0.001 0.000 0.296 93 R C -0.820 175.506 176.300 0.044 0.000 1.012 93 R CA -0.674 55.442 56.100 0.028 0.000 0.897 93 R CB 1.885 32.175 30.300 -0.016 0.000 1.184 93 R HN 0.310 nan 8.270 nan 0.000 0.440 94 E N 4.399 124.604 120.200 0.008 0.000 2.255 94 E HA 0.323 4.672 4.350 -0.001 0.000 0.245 94 E C -0.585 175.891 176.600 -0.207 0.000 0.909 94 E CA -0.276 56.086 56.400 -0.062 0.000 0.747 94 E CB 1.583 31.256 29.700 -0.045 0.000 1.215 94 E HN 0.514 nan 8.360 nan 0.000 0.424 95 I N 4.823 125.279 120.570 -0.190 0.000 2.437 95 I HA 0.352 4.521 4.170 -0.001 0.000 0.279 95 I C -1.170 174.961 176.117 0.023 0.000 1.028 95 I CA -0.964 60.286 61.300 -0.083 0.000 1.142 95 I CB 0.285 38.320 38.000 0.057 0.000 1.266 95 I HN 0.320 nan 8.210 nan 0.000 0.461 96 Y N 3.848 124.283 120.300 0.224 0.000 2.661 96 Y HA 0.484 5.032 4.550 -0.002 0.000 0.339 96 Y C -3.330 172.712 175.900 0.238 0.000 1.186 96 Y CA -2.913 55.279 58.100 0.153 0.000 1.137 96 Y CB 0.175 38.654 38.460 0.033 0.000 1.354 96 Y HN 0.166 nan 8.280 nan 0.000 0.469 97 P HA 0.450 nan 4.420 nan 0.000 0.269 97 P C 0.230 177.735 177.300 0.342 0.000 1.217 97 P CA 1.850 65.114 63.100 0.274 0.000 0.783 97 P CB 0.661 32.467 31.700 0.177 0.000 0.898 98 G N 0.137 109.091 108.800 0.258 0.000 2.459 98 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.685 98 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.685 98 G C -0.757 174.295 174.900 0.253 0.000 1.303 98 G CA -0.875 44.374 45.100 0.248 0.000 0.907 98 G HN 0.417 nan 8.290 nan 0.000 0.632 99 S N 0.225 116.028 115.700 0.172 0.000 2.552 99 S HA 0.126 4.596 4.470 -0.001 0.000 0.289 99 S C 1.586 176.299 174.600 0.188 0.000 1.304 99 S CA 0.343 58.613 58.200 0.117 0.000 1.063 99 S CB 1.077 64.320 63.200 0.072 0.000 0.848 99 S HN 0.624 nan 8.310 nan 0.000 0.499 100 K N 1.870 122.299 120.400 0.048 0.000 2.574 100 K HA -0.027 4.292 4.320 -0.001 0.000 0.193 100 K C 1.501 178.218 176.600 0.194 0.000 1.035 100 K CA 0.227 56.529 56.287 0.025 0.000 0.982 100 K CB -0.192 32.215 32.500 -0.156 0.000 0.795 100 K HN 0.377 nan 8.250 nan 0.000 0.491 101 V N 1.125 121.098 119.914 0.098 0.000 2.407 101 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 101 V C 2.040 178.250 176.094 0.193 0.000 1.055 101 V CA 1.981 64.311 62.300 0.049 0.000 1.049 101 V CB -0.535 31.273 31.823 -0.026 0.000 0.662 101 V HN 0.392 nan 8.190 nan 0.000 0.455 102 T N -0.922 113.788 114.554 0.260 0.000 2.674 102 T HA -0.204 4.145 4.350 -0.001 0.000 0.265 102 T C 1.777 176.665 174.700 0.313 0.000 1.039 102 T CA 1.974 64.226 62.100 0.254 0.000 1.150 102 T CB -0.356 68.649 68.868 0.229 0.000 0.864 102 T HN 0.603 nan 8.240 nan 0.000 0.427 103 H N 0.275 119.490 119.070 0.242 0.000 2.353 103 H HA -0.008 4.547 4.556 -0.002 0.000 0.298 103 H C 1.892 177.282 175.328 0.103 0.000 1.103 103 H CA 1.345 57.486 56.048 0.154 0.000 1.293 103 H CB -0.690 29.069 29.762 -0.006 0.000 1.372 103 H HN 0.308 nan 8.280 nan 0.000 0.501 104 F N 0.913 120.972 119.950 0.181 0.000 2.259 104 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 104 F C 2.261 178.297 175.800 0.394 0.000 1.088 104 F CA 1.042 59.160 58.000 0.196 0.000 1.358 104 F CB -0.132 38.909 39.000 0.068 0.000 1.040 104 F HN 0.222 nan 8.300 nan 0.000 0.505 105 E N -0.272 120.222 120.200 0.489 0.000 2.110 105 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 105 E C 2.276 179.091 176.600 0.357 0.000 0.988 105 E CA 0.939 57.635 56.400 0.492 0.000 0.804 105 E CB -0.128 29.764 29.700 0.320 0.000 0.745 105 E HN 0.395 nan 8.360 nan 0.000 0.458 106 R N 0.394 121.045 120.500 0.252 0.000 2.073 106 R HA -0.039 4.300 4.340 -0.001 0.000 0.229 106 R C 2.464 178.861 176.300 0.162 0.000 1.120 106 R CA 0.747 56.963 56.100 0.194 0.000 0.967 106 R CB -0.192 30.200 30.300 0.155 0.000 0.862 106 R HN 0.150 nan 8.270 nan 0.000 0.436 107 L N -0.547 120.737 121.223 0.102 0.000 2.046 107 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 107 L C 2.548 179.433 176.870 0.024 0.000 1.077 107 L CA 1.543 56.384 54.840 0.003 0.000 0.747 107 L CB -0.522 41.430 42.059 -0.178 0.000 0.896 107 L HN 0.301 nan 8.230 nan 0.000 0.432 108 H N -0.907 118.162 119.070 -0.002 0.000 2.357 108 H HA -0.239 4.317 4.556 -0.001 0.000 0.301 108 H C 2.325 177.619 175.328 -0.057 0.000 1.082 108 H CA 2.139 58.106 56.048 -0.136 0.000 1.342 108 H CB -0.073 29.450 29.762 -0.399 0.000 1.389 108 H HN 0.329 nan 8.280 nan 0.000 0.511 109 H N 0.318 119.289 119.070 -0.165 0.000 2.353 109 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 109 H C 1.822 177.053 175.328 -0.162 0.000 1.090 109 H CA 2.053 57.992 56.048 -0.181 0.000 1.327 109 H CB 0.149 29.898 29.762 -0.022 0.000 1.383 109 H HN 0.357 nan 8.280 nan 0.000 0.508 110 K N -1.087 119.227 120.400 -0.145 0.000 2.243 110 K HA -0.006 4.313 4.320 -0.001 0.000 0.201 110 K C 1.877 178.380 176.600 -0.161 0.000 1.051 110 K CA 1.338 57.529 56.287 -0.160 0.000 0.970 110 K CB 0.377 32.863 32.500 -0.023 0.000 0.755 110 K HN 0.499 nan 8.250 nan 0.000 0.465 111 T N -3.853 110.605 114.554 -0.160 0.000 3.023 111 T HA 0.192 4.541 4.350 -0.001 0.000 0.249 111 T C 1.574 176.172 174.700 -0.169 0.000 1.050 111 T CA 0.500 62.522 62.100 -0.129 0.000 1.088 111 T CB 0.560 69.381 68.868 -0.079 0.000 0.946 111 T HN 0.259 nan 8.240 nan 0.000 0.480 112 G N 1.078 109.706 108.800 -0.287 0.000 2.179 112 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 112 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 112 G C 0.094 174.885 174.900 -0.181 0.000 0.977 112 G CA 0.065 44.980 45.100 -0.307 0.000 0.641 112 G HN 0.750 nan 8.290 nan 0.000 0.533 113 V N 3.520 123.372 119.914 -0.104 0.000 2.508 113 V HA 0.390 4.509 4.120 -0.001 0.000 0.281 113 V C -0.922 175.226 176.094 0.090 0.000 1.041 113 V CA -1.088 61.212 62.300 0.001 0.000 1.016 113 V CB 1.231 33.059 31.823 0.008 0.000 0.984 113 V HN 0.259 nan 8.190 nan 0.000 0.478 114 P HA 0.149 nan 4.420 nan 0.000 0.272 114 P C 0.656 177.916 177.300 -0.067 0.000 1.230 114 P CA -0.130 62.937 63.100 -0.056 0.000 0.788 114 P CB 0.718 32.425 31.700 0.012 0.000 0.949 115 F N 0.646 120.612 119.950 0.028 0.000 2.126 115 F HA -0.234 4.294 4.527 0.001 0.000 0.299 115 F C 2.742 178.600 175.800 0.098 0.000 1.096 115 F CA 2.025 60.064 58.000 0.065 0.000 1.255 115 F CB -1.046 37.944 39.000 -0.016 0.000 0.997 115 F HN 0.307 nan 8.300 nan 0.000 0.479 116 S N -0.347 115.497 115.700 0.241 0.000 2.442 116 S HA -0.217 4.252 4.470 -0.001 0.000 0.236 116 S C 1.419 176.169 174.600 0.250 0.000 1.007 116 S CA 0.995 59.298 58.200 0.171 0.000 0.965 116 S CB -0.542 62.709 63.200 0.085 0.000 0.773 116 S HN 0.548 nan 8.310 nan 0.000 0.504 117 Q N 0.294 120.261 119.800 0.278 0.000 2.222 117 Q HA 0.383 4.722 4.340 -0.001 0.000 0.206 117 Q C -0.303 175.882 176.000 0.309 0.000 0.877 117 Q CA -0.020 56.017 55.803 0.390 0.000 0.958 117 Q CB 0.130 29.004 28.738 0.226 0.000 1.075 117 Q HN 0.630 nan 8.270 nan 0.000 0.483 118 M N 0.430 120.228 119.600 0.329 0.000 2.472 118 M HA 0.442 4.921 4.480 -0.001 0.000 0.331 118 M C -0.802 175.619 176.300 0.201 0.000 1.170 118 M CA -0.792 54.628 55.300 0.200 0.000 1.009 118 M CB 2.398 35.181 32.600 0.305 0.000 1.672 118 M HN -0.175 nan 8.290 nan 0.000 0.453 119 V N 2.951 122.873 119.914 0.013 0.000 2.715 119 V HA 0.715 4.835 4.120 -0.001 0.000 0.310 119 V C -1.973 174.166 176.094 0.076 0.000 1.054 119 V CA -0.451 61.846 62.300 -0.005 0.000 0.928 119 V CB 2.162 33.861 31.823 -0.207 0.000 1.007 119 V HN 0.694 nan 8.190 nan 0.000 0.437 120 F N 6.398 126.206 119.950 -0.236 0.000 2.561 120 F HA 0.750 5.276 4.527 -0.003 0.000 0.313 120 F C -1.696 173.876 175.800 -0.382 0.000 1.126 120 F CA -1.717 56.192 58.000 -0.152 0.000 0.918 120 F CB 1.822 40.840 39.000 0.029 0.000 1.199 120 F HN 0.387 nan 8.300 nan 0.000 0.444 121 F N 4.920 124.574 119.950 -0.494 0.000 2.467 121 F HA 0.485 5.011 4.527 -0.001 0.000 0.336 121 F C -0.226 175.164 175.800 -0.684 0.000 1.123 121 F CA -0.605 57.107 58.000 -0.480 0.000 0.964 121 F CB 1.401 40.279 39.000 -0.203 0.000 1.136 121 F HN 0.401 nan 8.300 nan 0.000 0.447 122 D N 1.662 121.782 120.400 -0.467 0.000 2.736 122 D HA 0.090 4.730 4.640 -0.001 0.000 0.223 122 D C -0.382 175.899 176.300 -0.033 0.000 1.231 122 D CA -0.247 53.543 54.000 -0.351 0.000 0.818 122 D CB 2.585 42.977 40.800 -0.679 0.000 1.587 122 D HN 0.586 nan 8.370 nan 0.000 0.463 123 D N 1.006 121.448 120.400 0.070 0.000 2.305 123 D HA 0.009 4.648 4.640 -0.001 0.000 0.206 123 D C -0.301 176.138 176.300 0.231 0.000 0.974 123 D CA 0.735 54.844 54.000 0.182 0.000 0.871 123 D CB 0.512 41.423 40.800 0.186 0.000 0.947 123 D HN 0.281 nan 8.370 nan 0.000 0.516 124 E N -0.013 120.240 120.200 0.088 0.000 2.197 124 E HA 0.168 4.517 4.350 -0.001 0.000 0.281 124 E C 0.306 176.779 176.600 -0.213 0.000 0.995 124 E CA -0.336 56.065 56.400 0.001 0.000 0.808 124 E CB 1.326 31.052 29.700 0.043 0.000 1.093 124 E HN 0.129 nan 8.360 nan 0.000 0.394 125 N N 1.803 120.316 118.700 -0.312 0.000 2.104 125 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 125 N C 1.599 176.984 175.510 -0.208 0.000 1.024 125 N CA 1.006 53.814 53.050 -0.404 0.000 0.853 125 N CB 0.022 38.350 38.487 -0.265 0.000 1.008 125 N HN 0.232 nan 8.380 nan 0.000 0.424 126 R N 0.991 121.421 120.500 -0.116 0.000 2.096 126 R HA 0.087 4.426 4.340 -0.001 0.000 0.235 126 R C 1.297 177.564 176.300 -0.055 0.000 1.127 126 R CA 1.108 57.165 56.100 -0.072 0.000 0.968 126 R CB -0.335 29.941 30.300 -0.041 0.000 0.861 126 R HN 0.298 nan 8.270 nan 0.000 0.440 127 N N 0.148 118.827 118.700 -0.034 0.000 2.142 127 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 127 N C 1.558 177.098 175.510 0.050 0.000 1.023 127 N CA 1.115 54.189 53.050 0.039 0.000 0.852 127 N CB -0.152 38.409 38.487 0.123 0.000 0.998 127 N HN 0.155 nan 8.380 nan 0.000 0.424 128 I N 1.481 122.022 120.570 -0.047 0.000 2.264 128 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 128 I C 2.198 178.267 176.117 -0.081 0.000 1.111 128 I CA 0.830 62.085 61.300 -0.075 0.000 1.382 128 I CB -0.809 37.072 38.000 -0.198 0.000 1.060 128 I HN 0.077 nan 8.210 nan 0.000 0.418 129 I N 0.512 121.023 120.570 -0.097 0.000 2.163 129 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 129 I C 2.234 178.292 176.117 -0.098 0.000 1.081 129 I CA 1.295 62.540 61.300 -0.092 0.000 1.353 129 I CB -0.375 37.575 38.000 -0.083 0.000 1.054 129 I HN 0.166 nan 8.210 nan 0.000 0.407 130 D N 0.616 120.961 120.400 -0.091 0.000 2.092 130 D HA -0.151 4.489 4.640 -0.001 0.000 0.193 130 D C 2.304 178.492 176.300 -0.186 0.000 0.994 130 D CA 1.315 55.248 54.000 -0.111 0.000 0.828 130 D CB -0.455 40.297 40.800 -0.081 0.000 0.963 130 D HN 0.124 nan 8.370 nan 0.000 0.450 131 V N 1.030 120.799 119.914 -0.242 0.000 2.626 131 V HA -0.114 4.005 4.120 -0.001 0.000 0.252 131 V C 2.484 178.364 176.094 -0.356 0.000 1.067 131 V CA 1.737 63.757 62.300 -0.467 0.000 1.081 131 V CB -0.900 30.446 31.823 -0.796 0.000 0.686 131 V HN 0.239 nan 8.190 nan 0.000 0.468 132 G N 0.241 108.918 108.800 -0.205 0.000 2.442 132 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 132 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 132 G C 1.676 176.479 174.900 -0.161 0.000 1.141 132 G CA 0.463 45.472 45.100 -0.152 0.000 0.763 132 G HN 0.453 nan 8.290 nan 0.000 0.554 133 R N -0.216 120.180 120.500 -0.173 0.000 2.241 133 R HA 0.067 4.407 4.340 -0.001 0.000 0.224 133 R C 2.146 178.323 176.300 -0.205 0.000 1.101 133 R CA 0.499 56.503 56.100 -0.160 0.000 0.995 133 R CB -0.310 29.903 30.300 -0.145 0.000 0.870 133 R HN 0.377 nan 8.270 nan 0.000 0.463 134 L N -0.894 120.147 121.223 -0.304 0.000 2.492 134 L HA 0.129 4.468 4.340 -0.001 0.000 0.223 134 L C 1.373 178.116 176.870 -0.211 0.000 1.132 134 L CA 0.614 55.193 54.840 -0.435 0.000 0.850 134 L CB 0.146 41.679 42.059 -0.876 0.000 0.966 134 L HN 0.445 nan 8.230 nan 0.000 0.454 135 G N -0.415 108.311 108.800 -0.124 0.000 2.179 135 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 135 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 135 G C 0.289 175.205 174.900 0.026 0.000 0.990 135 G CA -0.068 45.016 45.100 -0.027 0.000 0.646 135 G HN 0.049 nan 8.290 nan 0.000 0.517 136 V N 1.732 121.649 119.914 0.006 0.000 2.843 136 V HA 0.390 4.510 4.120 -0.001 0.000 0.305 136 V C 1.162 177.289 176.094 0.055 0.000 1.065 136 V CA 0.844 63.191 62.300 0.079 0.000 1.116 136 V CB 1.370 33.167 31.823 -0.043 0.000 0.968 136 V HN 0.303 nan 8.190 nan 0.000 0.487 137 T N 4.378 119.019 114.554 0.145 0.000 2.727 137 T HA 0.197 4.546 4.350 -0.001 0.000 0.295 137 T C -0.122 174.593 174.700 0.024 0.000 0.915 137 T CA -0.155 62.001 62.100 0.093 0.000 1.066 137 T CB -0.205 68.800 68.868 0.229 0.000 0.891 137 T HN 0.765 nan 8.240 nan 0.000 0.516 138 C N 5.821 125.101 119.300 -0.032 0.000 2.255 138 C HA 0.460 4.919 4.460 -0.001 0.000 0.326 138 C C 0.393 175.273 174.990 -0.184 0.000 1.258 138 C CA -1.242 57.730 59.018 -0.077 0.000 1.676 138 C CB -0.832 26.900 27.740 -0.013 0.000 2.314 138 C HN 0.661 nan 8.230 nan 0.000 0.509 139 I N 3.714 124.064 120.570 -0.366 0.000 2.291 139 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 139 I C 0.688 176.695 176.117 -0.184 0.000 1.050 139 I CA 0.204 61.299 61.300 -0.340 0.000 1.245 139 I CB -0.286 37.304 38.000 -0.684 0.000 1.405 139 I HN 0.756 nan 8.210 nan 0.000 0.478 140 H N 7.640 126.601 119.070 -0.182 0.000 2.878 140 H HA 0.382 4.938 4.556 -0.000 0.000 0.290 140 H C -0.243 175.035 175.328 -0.083 0.000 1.065 140 H CA -0.484 55.481 56.048 -0.138 0.000 1.477 140 H CB 0.947 30.649 29.762 -0.100 0.000 1.484 140 H HN 0.632 nan 8.280 nan 0.000 0.504 141 I N 2.196 122.697 120.570 -0.115 0.000 2.676 141 I HA 0.375 4.544 4.170 -0.001 0.000 0.309 141 I C 0.246 176.171 176.117 -0.321 0.000 0.990 141 I CA -1.036 60.157 61.300 -0.179 0.000 1.168 141 I CB 2.237 40.208 38.000 -0.047 0.000 1.343 141 I HN 0.606 nan 8.210 nan 0.000 0.482 142 R N 0.444 120.791 120.500 -0.255 0.000 2.394 142 R HA 0.180 4.519 4.340 -0.001 0.000 0.220 142 R C -0.159 176.065 176.300 -0.127 0.000 0.887 142 R CA 0.032 56.000 56.100 -0.220 0.000 1.034 142 R CB 0.513 30.688 30.300 -0.210 0.000 1.179 142 R HN 0.695 nan 8.270 nan 0.000 0.561 143 D N 0.540 120.858 120.400 -0.137 0.000 2.837 143 D HA 0.155 4.795 4.640 -0.001 0.000 0.340 143 D C -0.089 175.989 176.300 -0.370 0.000 1.451 143 D CA 0.372 54.306 54.000 -0.110 0.000 0.798 143 D CB 0.659 41.419 40.800 -0.067 0.000 1.169 143 D HN 0.292 nan 8.370 nan 0.000 0.449 144 G N 1.381 109.872 108.800 -0.515 0.000 2.860 144 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.553 144 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.553 144 G C 0.088 174.541 174.900 -0.746 0.000 1.439 144 G CA -0.570 43.848 45.100 -1.137 0.000 0.879 144 G HN 0.125 nan 8.290 nan 0.000 0.545 145 M N 0.695 119.893 119.600 -0.670 0.000 2.241 145 M HA 0.610 5.090 4.480 -0.001 0.000 0.335 145 M C 0.965 177.059 176.300 -0.344 0.000 1.122 145 M CA 0.254 55.305 55.300 -0.415 0.000 1.164 145 M CB 0.673 33.033 32.600 -0.400 0.000 1.459 145 M HN 1.759 nan 8.290 nan 0.000 0.461 146 S N 1.167 116.716 115.700 -0.251 0.000 2.611 146 S HA 0.499 4.969 4.470 -0.001 0.000 0.268 146 S C 0.424 174.934 174.600 -0.151 0.000 1.156 146 S CA -0.968 57.128 58.200 -0.172 0.000 0.817 146 S CB 0.788 63.909 63.200 -0.131 0.000 1.122 146 S HN 0.612 nan 8.310 nan 0.000 0.466 147 L N 1.004 122.159 121.223 -0.113 0.000 2.083 147 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 147 L C 3.004 179.836 176.870 -0.062 0.000 1.083 147 L CA 1.930 56.715 54.840 -0.091 0.000 0.752 147 L CB -0.492 41.526 42.059 -0.070 0.000 0.899 147 L HN 0.909 nan 8.230 nan 0.000 0.433 148 Q N -0.301 119.468 119.800 -0.052 0.000 2.079 148 Q HA -0.195 4.144 4.340 -0.001 0.000 0.200 148 Q C 2.052 178.042 176.000 -0.016 0.000 0.974 148 Q CA 2.154 57.939 55.803 -0.029 0.000 0.840 148 Q CB 0.009 28.729 28.738 -0.030 0.000 0.898 148 Q HN 0.376 nan 8.270 nan 0.000 0.430 149 T N 1.587 116.119 114.554 -0.037 0.000 2.788 149 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 149 T C 1.694 176.434 174.700 0.066 0.000 1.044 149 T CA 1.172 63.273 62.100 0.002 0.000 1.139 149 T CB -0.233 68.603 68.868 -0.052 0.000 0.867 149 T HN 0.273 nan 8.240 nan 0.000 0.454 150 L N 1.182 122.379 121.223 -0.044 0.000 1.994 150 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 150 L C 2.472 179.401 176.870 0.099 0.000 1.071 150 L CA 1.934 56.749 54.840 -0.042 0.000 0.745 150 L CB -1.331 40.649 42.059 -0.132 0.000 0.892 150 L HN 0.140 nan 8.230 nan 0.000 0.431 151 T N -0.401 114.179 114.554 0.044 0.000 2.665 151 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 151 T C 1.826 176.575 174.700 0.082 0.000 1.035 151 T CA 2.020 64.153 62.100 0.054 0.000 1.151 151 T CB -0.315 68.567 68.868 0.023 0.000 0.862 151 T HN 0.509 nan 8.240 nan 0.000 0.438 152 Q N 0.254 120.103 119.800 0.081 0.000 2.124 152 Q HA -0.022 4.317 4.340 -0.001 0.000 0.202 152 Q C 2.798 178.863 176.000 0.107 0.000 0.977 152 Q CA 1.301 57.150 55.803 0.076 0.000 0.850 152 Q CB -0.493 28.277 28.738 0.055 0.000 0.901 152 Q HN 0.614 nan 8.270 nan 0.000 0.429 153 G N 1.147 110.064 108.800 0.195 0.000 2.418 153 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 153 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 153 G C 1.408 176.399 174.900 0.152 0.000 1.158 153 G CA 0.568 45.772 45.100 0.172 0.000 0.771 153 G HN 0.177 nan 8.290 nan 0.000 0.545 154 L N -0.027 121.314 121.223 0.198 0.000 2.083 154 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 154 L C 2.838 179.812 176.870 0.174 0.000 1.083 154 L CA 1.112 56.051 54.840 0.165 0.000 0.752 154 L CB -0.389 41.741 42.059 0.118 0.000 0.899 154 L HN 0.287 nan 8.230 nan 0.000 0.433 155 E N -0.443 119.830 120.200 0.122 0.000 2.072 155 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 155 E C 2.117 178.766 176.600 0.082 0.000 0.985 155 E CA 1.667 58.121 56.400 0.090 0.000 0.801 155 E CB -0.030 29.705 29.700 0.059 0.000 0.750 155 E HN 0.400 nan 8.360 nan 0.000 0.452 156 T N 0.743 115.343 114.554 0.076 0.000 2.788 156 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 156 T C 1.441 176.174 174.700 0.056 0.000 1.044 156 T CA 0.951 63.076 62.100 0.041 0.000 1.139 156 T CB -0.293 68.582 68.868 0.013 0.000 0.867 156 T HN 0.183 nan 8.240 nan 0.000 0.454 157 F N 2.171 122.103 119.950 -0.029 0.000 2.113 157 F HA 0.048 4.574 4.527 -0.002 0.000 0.297 157 F C 2.459 178.255 175.800 -0.006 0.000 1.103 157 F CA 1.060 59.047 58.000 -0.022 0.000 1.248 157 F CB -0.647 38.345 39.000 -0.012 0.000 0.999 157 F HN 0.131 nan 8.300 nan 0.000 0.475 158 A N 0.611 123.536 122.820 0.176 0.000 1.917 158 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 158 A C 2.243 179.787 177.584 -0.067 0.000 1.182 158 A CA 2.180 54.257 52.037 0.066 0.000 0.633 158 A CB -0.808 18.267 19.000 0.125 0.000 0.819 158 A HN 0.506 nan 8.150 nan 0.000 0.448 159 K N -0.493 119.879 120.400 -0.046 0.000 2.026 159 K HA -0.068 4.251 4.320 -0.001 0.000 0.208 159 K C 2.346 178.881 176.600 -0.109 0.000 1.048 159 K CA 1.151 57.402 56.287 -0.059 0.000 0.929 159 K CB -0.361 32.119 32.500 -0.034 0.000 0.713 159 K HN 0.451 nan 8.250 nan 0.000 0.439 160 A N 1.384 124.107 122.820 -0.161 0.000 1.902 160 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 160 A C 2.123 179.569 177.584 -0.230 0.000 1.181 160 A CA 1.719 53.641 52.037 -0.190 0.000 0.623 160 A CB -0.531 18.334 19.000 -0.225 0.000 0.818 160 A HN 0.410 nan 8.150 nan 0.000 0.443 161 Q N -0.836 118.760 119.800 -0.341 0.000 2.172 161 Q HA 0.039 4.378 4.340 -0.001 0.000 0.200 161 Q C 1.975 177.886 176.000 -0.147 0.000 0.964 161 Q CA 1.228 56.857 55.803 -0.290 0.000 0.855 161 Q CB -0.276 28.220 28.738 -0.404 0.000 0.918 161 Q HN 0.584 nan 8.270 nan 0.000 0.444 162 A N 0.298 123.048 122.820 -0.116 0.000 1.970 162 A HA 0.309 4.628 4.320 -0.001 0.000 0.216 162 A C 1.231 178.780 177.584 -0.058 0.000 1.170 162 A CA 0.964 52.962 52.037 -0.064 0.000 0.645 162 A CB -0.935 18.039 19.000 -0.044 0.000 0.816 162 A HN 0.594 nan 8.150 nan 0.000 0.447 163 G N 0.000 108.758 108.800 -0.069 0.000 5.446 163 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 163 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 163 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 163 G HN 0.000 nan 8.290 nan 0.000 0.925