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 2vry_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPESELIRQS WRVVSRSPLE HGTVLFARLF ALEPSLLPLF QYNGRQFSSP DATA SEQUENCE EDSLSSPEFL DHIRKVMLVI DAAVTNVEDL SSLEEYLTSL GRKHRAVGVR DATA SEQUENCE LSSFSTVGES LLYMLEKSLG PDFTPATRTA WSRLYGAVVQ AMSRGWD 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.274 176.300 -0.044 0.000 0.893 3 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 3 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 4 P HA -0.076 nan 4.420 nan 0.000 0.220 4 P C 1.018 178.293 177.300 -0.041 0.000 1.152 4 P CA 1.834 64.914 63.100 -0.033 0.000 0.812 4 P CB 0.091 31.775 31.700 -0.027 0.000 0.792 5 E N -0.668 119.499 120.200 -0.054 0.000 2.482 5 E HA 0.028 4.379 4.350 0.001 0.000 0.196 5 E C 1.837 178.373 176.600 -0.107 0.000 1.047 5 E CA 0.705 57.062 56.400 -0.072 0.000 0.869 5 E CB -1.548 28.105 29.700 -0.078 0.000 0.836 5 E HN 0.253 nan 8.360 nan 0.000 0.520 6 S N 0.664 116.306 115.700 -0.097 0.000 2.402 6 S HA -0.105 4.365 4.470 0.001 0.000 0.229 6 S C 1.851 176.398 174.600 -0.088 0.000 1.021 6 S CA 1.331 59.463 58.200 -0.114 0.000 0.974 6 S CB -0.294 62.852 63.200 -0.089 0.000 0.800 6 S HN 0.500 nan 8.310 nan 0.000 0.484 7 E N 1.677 121.846 120.200 -0.052 0.000 2.072 7 E HA -0.002 4.348 4.350 0.001 0.000 0.191 7 E C 1.854 178.452 176.600 -0.005 0.000 0.985 7 E CA 0.902 57.290 56.400 -0.020 0.000 0.801 7 E CB -0.403 29.291 29.700 -0.009 0.000 0.750 7 E HN 0.433 nan 8.360 nan 0.000 0.452 8 L N 0.088 121.298 121.223 -0.021 0.000 2.079 8 L HA -0.191 4.150 4.340 0.001 0.000 0.210 8 L C 2.147 179.032 176.870 0.025 0.000 1.081 8 L CA 0.594 55.440 54.840 0.009 0.000 0.752 8 L CB -0.420 41.631 42.059 -0.014 0.000 0.896 8 L HN 0.240 nan 8.230 nan 0.000 0.433 9 I N -0.216 120.279 120.570 -0.125 0.000 2.163 9 I HA -0.256 3.914 4.170 0.001 0.000 0.240 9 I C 2.679 178.807 176.117 0.020 0.000 1.081 9 I CA 1.447 62.574 61.300 -0.288 0.000 1.353 9 I CB -1.098 36.553 38.000 -0.581 0.000 1.054 9 I HN 0.220 nan 8.210 nan 0.000 0.407 10 R N 0.247 120.754 120.500 0.012 0.000 2.080 10 R HA -0.202 4.138 4.340 0.001 0.000 0.236 10 R C 2.369 178.779 176.300 0.184 0.000 1.137 10 R CA 1.478 57.641 56.100 0.105 0.000 0.943 10 R CB -0.154 30.174 30.300 0.046 0.000 0.846 10 R HN 0.372 nan 8.270 nan 0.000 0.431 11 Q N -0.170 119.715 119.800 0.140 0.000 2.079 11 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 11 Q C 2.206 178.319 176.000 0.189 0.000 0.974 11 Q CA 2.078 57.963 55.803 0.136 0.000 0.840 11 Q CB -0.384 28.411 28.738 0.094 0.000 0.898 11 Q HN 0.422 nan 8.270 nan 0.000 0.430 12 S N -0.397 115.471 115.700 0.281 0.000 2.402 12 S HA -0.123 4.348 4.470 0.001 0.000 0.229 12 S C 1.639 176.480 174.600 0.402 0.000 1.021 12 S CA 0.624 59.041 58.200 0.362 0.000 0.974 12 S CB -0.751 62.783 63.200 0.557 0.000 0.800 12 S HN 0.594 nan 8.310 nan 0.000 0.484 13 W N 2.570 124.054 121.300 0.307 0.000 2.467 13 W HA 0.057 4.718 4.660 0.000 0.000 0.275 13 W C 2.347 178.917 176.519 0.085 0.000 1.239 13 W CA 0.699 58.197 57.345 0.256 0.000 1.266 13 W CB -0.172 29.498 29.460 0.350 0.000 1.112 13 W HN 0.348 nan 8.180 nan 0.000 0.576 14 R N 0.457 121.008 120.500 0.086 0.000 2.083 14 R HA -0.205 4.135 4.340 0.001 0.000 0.237 14 R C 2.343 178.537 176.300 -0.175 0.000 1.137 14 R CA 2.053 58.123 56.100 -0.049 0.000 0.951 14 R CB -0.950 29.368 30.300 0.030 0.000 0.851 14 R HN 0.121 nan 8.270 nan 0.000 0.434 15 V N 0.636 120.467 119.914 -0.139 0.000 2.287 15 V HA -0.221 3.899 4.120 0.001 0.000 0.248 15 V C 2.212 178.063 176.094 -0.406 0.000 1.053 15 V CA 2.291 64.485 62.300 -0.177 0.000 1.027 15 V CB -0.082 31.689 31.823 -0.087 0.000 0.646 15 V HN 0.420 nan 8.190 nan 0.000 0.447 16 V N -0.511 119.016 119.914 -0.645 0.000 2.649 16 V HA -0.038 4.082 4.120 0.001 0.000 0.248 16 V C 2.513 177.963 176.094 -1.074 0.000 1.054 16 V CA 1.832 63.415 62.300 -1.195 0.000 1.073 16 V CB -0.964 30.236 31.823 -1.040 0.000 0.699 16 V HN 0.712 nan 8.190 nan 0.000 0.463 17 S N 0.647 115.725 115.700 -1.036 0.000 2.515 17 S HA -0.074 4.397 4.470 0.001 0.000 0.231 17 S C 1.987 176.371 174.600 -0.361 0.000 0.987 17 S CA 1.010 58.745 58.200 -0.775 0.000 0.936 17 S CB -0.623 62.136 63.200 -0.735 0.000 0.766 17 S HN 0.639 nan 8.310 nan 0.000 0.528 18 R N 1.727 122.042 120.500 -0.308 0.000 2.189 18 R HA 0.074 4.415 4.340 0.001 0.000 0.218 18 R C 0.441 176.686 176.300 -0.092 0.000 1.074 18 R CA 1.169 57.177 56.100 -0.153 0.000 0.991 18 R CB -0.064 30.167 30.300 -0.116 0.000 0.883 18 R HN 0.599 nan 8.270 nan 0.000 0.457 19 S N -0.886 114.760 115.700 -0.090 0.000 2.317 19 S HA 0.262 4.732 4.470 0.001 0.000 0.144 19 S C -2.230 172.414 174.600 0.073 0.000 1.660 19 S CA -1.223 56.995 58.200 0.030 0.000 1.273 19 S CB 1.567 64.829 63.200 0.103 0.000 1.330 19 S HN -0.115 nan 8.310 nan 0.000 0.395 20 P HA -0.103 nan 4.420 nan 0.000 0.217 20 P C 1.568 178.908 177.300 0.067 0.000 1.150 20 P CA 0.412 63.504 63.100 -0.013 0.000 0.832 20 P CB 0.160 31.857 31.700 -0.005 0.000 0.787 21 L N 0.838 122.092 121.223 0.052 0.000 2.056 21 L HA -0.099 4.242 4.340 0.001 0.000 0.207 21 L C 2.565 179.466 176.870 0.052 0.000 1.078 21 L CA 1.882 56.750 54.840 0.047 0.000 0.749 21 L CB -1.519 40.554 42.059 0.023 0.000 0.901 21 L HN -0.063 nan 8.230 nan 0.000 0.433 22 E N -1.302 118.920 120.200 0.038 0.000 2.058 22 E HA -0.299 4.052 4.350 0.001 0.000 0.194 22 E C 2.062 178.614 176.600 -0.079 0.000 0.997 22 E CA 1.779 58.159 56.400 -0.034 0.000 0.801 22 E CB -0.183 29.468 29.700 -0.083 0.000 0.746 22 E HN 0.694 nan 8.360 nan 0.000 0.450 23 H N -0.757 118.285 119.070 -0.046 0.000 2.357 23 H HA 0.028 4.585 4.556 0.001 0.000 0.301 23 H C 2.012 177.339 175.328 -0.001 0.000 1.082 23 H CA 1.468 57.480 56.048 -0.060 0.000 1.342 23 H CB -0.487 29.198 29.762 -0.128 0.000 1.389 23 H HN 0.331 nan 8.280 nan 0.000 0.511 24 G N -0.724 108.175 108.800 0.165 0.000 2.432 24 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 24 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 24 G C 1.683 176.731 174.900 0.246 0.000 1.135 24 G CA 1.429 46.654 45.100 0.209 0.000 0.767 24 G HN 0.357 nan 8.290 nan 0.000 0.550 25 T N 0.717 115.365 114.554 0.156 0.000 2.821 25 T HA -0.078 4.272 4.350 0.001 0.000 0.267 25 T C 2.584 177.369 174.700 0.141 0.000 1.046 25 T CA 1.052 63.250 62.100 0.163 0.000 1.139 25 T CB -0.161 68.759 68.868 0.088 0.000 0.871 25 T HN 0.076 nan 8.240 nan 0.000 0.454 26 V N 1.784 121.743 119.914 0.075 0.000 2.255 26 V HA -0.161 3.960 4.120 0.001 0.000 0.247 26 V C 2.380 178.527 176.094 0.088 0.000 1.051 26 V CA 1.608 63.953 62.300 0.074 0.000 1.018 26 V CB -0.721 31.111 31.823 0.014 0.000 0.641 26 V HN 0.427 nan 8.190 nan 0.000 0.445 27 L N -1.112 120.138 121.223 0.045 0.000 1.989 27 L HA -0.220 4.120 4.340 0.001 0.000 0.211 27 L C 2.392 179.105 176.870 -0.263 0.000 1.071 27 L CA 2.107 56.888 54.840 -0.099 0.000 0.749 27 L CB -0.328 41.638 42.059 -0.155 0.000 0.890 27 L HN 0.246 nan 8.230 nan 0.000 0.431 28 F N -0.067 119.847 119.950 -0.060 0.000 2.186 28 F HA -0.149 4.379 4.527 0.001 0.000 0.299 28 F C 2.595 178.278 175.800 -0.195 0.000 1.090 28 F CA 1.178 59.076 58.000 -0.171 0.000 1.307 28 F CB -0.833 38.143 39.000 -0.041 0.000 1.019 28 F HN 0.170 nan 8.300 nan 0.000 0.489 29 A N 0.044 122.936 122.820 0.120 0.000 1.908 29 A HA -0.251 4.070 4.320 0.001 0.000 0.218 29 A C 2.186 179.765 177.584 -0.008 0.000 1.181 29 A CA 1.988 54.089 52.037 0.106 0.000 0.627 29 A CB -0.691 18.363 19.000 0.091 0.000 0.818 29 A HN 0.259 nan 8.150 nan 0.000 0.445 30 R N -0.388 120.050 120.500 -0.103 0.000 2.081 30 R HA -0.114 4.227 4.340 0.001 0.000 0.235 30 R C 1.899 178.060 176.300 -0.231 0.000 1.131 30 R CA 1.789 57.730 56.100 -0.266 0.000 0.960 30 R CB -0.996 29.055 30.300 -0.416 0.000 0.856 30 R HN 0.427 nan 8.270 nan 0.000 0.436 31 L N -0.322 120.734 121.223 -0.278 0.000 2.042 31 L HA -0.088 4.253 4.340 0.001 0.000 0.210 31 L C 1.792 178.583 176.870 -0.131 0.000 1.076 31 L CA 1.827 56.487 54.840 -0.299 0.000 0.749 31 L CB -0.647 41.107 42.059 -0.508 0.000 0.893 31 L HN 0.164 nan 8.230 nan 0.000 0.432 32 F N -0.249 119.723 119.950 0.037 0.000 2.325 32 F HA 0.053 4.580 4.527 0.001 0.000 0.299 32 F C 2.497 178.291 175.800 -0.010 0.000 1.090 32 F CA 0.637 58.661 58.000 0.041 0.000 1.392 32 F CB -1.490 37.538 39.000 0.045 0.000 1.053 32 F HN 0.185 nan 8.300 nan 0.000 0.521 33 A N -0.042 122.849 122.820 0.117 0.000 1.969 33 A HA -0.085 4.236 4.320 0.001 0.000 0.218 33 A C 2.225 179.806 177.584 -0.006 0.000 1.169 33 A CA 1.326 53.378 52.037 0.025 0.000 0.635 33 A CB -0.874 18.095 19.000 -0.052 0.000 0.810 33 A HN 0.389 nan 8.150 nan 0.000 0.445 34 L N -1.893 119.311 121.223 -0.030 0.000 2.202 34 L HA 0.120 4.460 4.340 0.001 0.000 0.205 34 L C 1.304 178.178 176.870 0.007 0.000 1.083 34 L CA 0.837 55.654 54.840 -0.039 0.000 0.790 34 L CB 0.141 42.150 42.059 -0.085 0.000 0.942 34 L HN 0.442 nan 8.230 nan 0.000 0.452 35 E N -0.363 119.869 120.200 0.053 0.000 3.386 35 E HA 0.158 4.508 4.350 0.001 0.000 0.236 35 E C -2.021 174.684 176.600 0.175 0.000 1.227 35 E CA -1.505 54.945 56.400 0.084 0.000 0.970 35 E CB 1.051 30.787 29.700 0.060 0.000 1.343 35 E HN -0.043 nan 8.360 nan 0.000 0.397 36 P HA -0.178 nan 4.420 nan 0.000 0.221 36 P C 1.223 178.595 177.300 0.120 0.000 1.145 36 P CA 1.097 64.280 63.100 0.138 0.000 0.795 36 P CB 0.135 31.870 31.700 0.058 0.000 0.775 37 S N -1.276 114.489 115.700 0.109 0.000 2.515 37 S HA -0.031 4.439 4.470 0.001 0.000 0.231 37 S C 1.755 176.433 174.600 0.131 0.000 0.987 37 S CA 0.565 58.818 58.200 0.087 0.000 0.936 37 S CB -1.453 61.785 63.200 0.063 0.000 0.766 37 S HN 0.118 nan 8.310 nan 0.000 0.528 38 L N 0.205 121.566 121.223 0.229 0.000 2.291 38 L HA 0.066 4.406 4.340 0.001 0.000 0.214 38 L C 2.402 179.536 176.870 0.441 0.000 1.120 38 L CA 0.441 55.486 54.840 0.341 0.000 0.799 38 L CB -0.567 41.769 42.059 0.461 0.000 0.925 38 L HN 0.307 nan 8.230 nan 0.000 0.446 39 L N 1.238 122.614 121.223 0.255 0.000 2.042 39 L HA -0.125 4.215 4.340 0.001 0.000 0.210 39 L C -0.528 176.428 176.870 0.143 0.000 1.076 39 L CA 2.087 56.918 54.840 -0.015 0.000 0.749 39 L CB -1.305 40.493 42.059 -0.435 0.000 0.893 39 L HN 0.122 nan 8.230 nan 0.000 0.432 40 P HA -0.094 nan 4.420 nan 0.000 0.230 40 P C 1.800 179.080 177.300 -0.033 0.000 1.158 40 P CA 1.088 64.187 63.100 -0.002 0.000 0.769 40 P CB -0.056 31.634 31.700 -0.017 0.000 0.807 41 L N -2.628 118.590 121.223 -0.009 0.000 2.291 41 L HA -0.005 4.336 4.340 0.001 0.000 0.214 41 L C 0.657 177.316 176.870 -0.351 0.000 1.120 41 L CA 0.491 55.229 54.840 -0.169 0.000 0.799 41 L CB -0.661 41.286 42.059 -0.187 0.000 0.925 41 L HN -0.091 nan 8.230 nan 0.000 0.446 42 F N 1.092 120.997 119.950 -0.075 0.000 2.567 42 F HA 0.202 4.729 4.527 0.001 0.000 0.352 42 F C 0.828 176.235 175.800 -0.654 0.000 1.229 42 F CA -0.038 57.801 58.000 -0.268 0.000 1.228 42 F CB -0.069 39.081 39.000 0.249 0.000 1.568 42 F HN -0.003 nan 8.300 nan 0.000 0.634 43 Q N 3.758 123.199 119.800 -0.599 0.000 2.400 43 Q HA 0.263 4.603 4.340 0.001 0.000 0.255 43 Q C -1.705 173.964 176.000 -0.552 0.000 1.008 43 Q CA -0.575 54.932 55.803 -0.493 0.000 0.841 43 Q CB 0.761 29.325 28.738 -0.291 0.000 1.220 43 Q HN 0.475 nan 8.270 nan 0.000 0.474 44 Y N 2.665 122.883 120.300 -0.138 0.000 2.364 44 Y HA 0.180 4.730 4.550 0.001 0.000 0.340 44 Y C 0.516 176.377 175.900 -0.066 0.000 0.975 44 Y CA -1.154 56.915 58.100 -0.052 0.000 1.089 44 Y CB 1.506 39.972 38.460 0.010 0.000 1.192 44 Y HN 0.827 nan 8.280 nan 0.000 0.454 45 N N 1.966 120.740 118.700 0.123 0.000 2.740 45 N HA -0.201 4.540 4.740 0.001 0.000 0.248 45 N C 0.835 176.348 175.510 0.005 0.000 1.062 45 N CA 1.393 54.477 53.050 0.057 0.000 0.704 45 N CB -1.029 37.497 38.487 0.065 0.000 0.968 45 N HN 1.257 nan 8.380 nan 0.000 0.547 46 G N -1.230 107.556 108.800 -0.024 0.000 2.187 46 G HA2 -0.346 3.614 3.960 0.001 0.000 0.261 46 G HA3 -0.346 3.614 3.960 0.001 0.000 0.261 46 G C -0.019 174.837 174.900 -0.072 0.000 1.000 46 G CA 0.895 45.966 45.100 -0.049 0.000 0.718 46 G HN 0.590 nan 8.290 nan 0.000 0.519 47 R N -0.412 120.028 120.500 -0.101 0.000 2.778 47 R HA 0.611 4.951 4.340 0.001 0.000 0.277 47 R C -0.189 175.966 176.300 -0.242 0.000 0.977 47 R CA -0.819 55.203 56.100 -0.129 0.000 0.950 47 R CB 1.329 31.575 30.300 -0.090 0.000 1.165 47 R HN 0.432 nan 8.270 nan 0.000 0.474 48 Q N 1.468 121.143 119.800 -0.207 0.000 2.282 48 Q HA 0.368 4.708 4.340 0.001 0.000 0.260 48 Q C -1.008 174.869 176.000 -0.206 0.000 0.964 48 Q CA -0.662 54.994 55.803 -0.245 0.000 0.880 48 Q CB 0.973 29.635 28.738 -0.125 0.000 1.286 48 Q HN 0.275 nan 8.270 nan 0.000 0.445 49 F N 1.587 121.493 119.950 -0.072 0.000 2.495 49 F HA 0.074 4.601 4.527 0.001 0.000 0.365 49 F C 1.443 177.164 175.800 -0.133 0.000 1.090 49 F CA 0.075 58.003 58.000 -0.121 0.000 1.235 49 F CB 1.153 40.021 39.000 -0.221 0.000 1.119 49 F HN 0.623 nan 8.300 nan 0.000 0.562 50 S N 0.774 116.528 115.700 0.091 0.000 2.362 50 S HA -0.032 4.439 4.470 0.001 0.000 0.221 50 S C 0.642 175.218 174.600 -0.041 0.000 1.032 50 S CA 0.990 59.194 58.200 0.007 0.000 0.973 50 S CB -0.057 63.144 63.200 0.002 0.000 0.849 50 S HN 0.693 nan 8.310 nan 0.000 0.465 51 S N -0.118 115.538 115.700 -0.074 0.000 2.634 51 S HA 0.523 4.994 4.470 0.001 0.000 0.296 51 S C -2.709 171.741 174.600 -0.250 0.000 1.104 51 S CA -1.450 56.670 58.200 -0.132 0.000 0.920 51 S CB 1.586 64.731 63.200 -0.092 0.000 1.111 51 S HN -0.151 nan 8.310 nan 0.000 0.493 52 P HA -0.162 nan 4.420 nan 0.000 0.216 52 P C 1.550 178.671 177.300 -0.298 0.000 1.150 52 P CA 1.383 64.275 63.100 -0.347 0.000 0.837 52 P CB -0.045 31.598 31.700 -0.094 0.000 0.786 53 E N -0.087 120.000 120.200 -0.189 0.000 2.204 53 E HA -0.219 4.132 4.350 0.001 0.000 0.195 53 E C 1.076 177.527 176.600 -0.247 0.000 0.990 53 E CA 1.277 57.578 56.400 -0.166 0.000 0.821 53 E CB -1.206 28.437 29.700 -0.095 0.000 0.750 53 E HN 0.256 nan 8.360 nan 0.000 0.477 54 D N 1.808 122.030 120.400 -0.297 0.000 2.149 54 D HA -0.152 4.489 4.640 0.001 0.000 0.198 54 D C 2.209 178.035 176.300 -0.790 0.000 0.990 54 D CA 2.217 56.008 54.000 -0.347 0.000 0.839 54 D CB -0.284 40.421 40.800 -0.157 0.000 0.948 54 D HN 0.414 nan 8.370 nan 0.000 0.460 55 S N 0.459 115.382 115.700 -1.294 0.000 2.399 55 S HA -0.088 4.383 4.470 0.001 0.000 0.231 55 S C 2.155 176.227 174.600 -0.880 0.000 1.022 55 S CA 0.480 57.478 58.200 -2.004 0.000 0.983 55 S CB -0.661 61.178 63.200 -2.269 0.000 0.803 55 S HN 0.262 nan 8.310 nan 0.000 0.480 56 L N 2.279 123.223 121.223 -0.464 0.000 2.465 56 L HA 0.047 4.387 4.340 0.001 0.000 0.224 56 L C 2.484 179.307 176.870 -0.078 0.000 1.145 56 L CA 1.008 55.777 54.840 -0.117 0.000 0.834 56 L CB -0.628 41.396 42.059 -0.058 0.000 0.944 56 L HN 0.563 nan 8.230 nan 0.000 0.451 57 S N -2.668 112.951 115.700 -0.135 0.000 2.575 57 S HA 0.021 4.491 4.470 0.001 0.000 0.215 57 S C 0.956 175.552 174.600 -0.007 0.000 0.966 57 S CA -0.364 57.804 58.200 -0.055 0.000 0.911 57 S CB 0.127 63.297 63.200 -0.049 0.000 0.780 57 S HN 0.221 nan 8.310 nan 0.000 0.514 58 S N 3.179 118.878 115.700 -0.001 0.000 2.430 58 S HA 0.406 4.876 4.470 0.001 0.000 0.289 58 S C -1.532 173.110 174.600 0.070 0.000 1.143 58 S CA -1.678 56.587 58.200 0.109 0.000 1.067 58 S CB 1.065 64.459 63.200 0.325 0.000 0.964 58 S HN 0.107 nan 8.310 nan 0.000 0.485 59 P HA -0.087 nan 4.420 nan 0.000 0.217 59 P C 0.794 178.051 177.300 -0.072 0.000 1.150 59 P CA 1.158 64.248 63.100 -0.015 0.000 0.832 59 P CB 0.154 31.844 31.700 -0.017 0.000 0.787 60 E N -1.011 119.081 120.200 -0.180 0.000 2.077 60 E HA -0.149 4.201 4.350 0.001 0.000 0.193 60 E C 1.805 178.202 176.600 -0.339 0.000 0.989 60 E CA 0.862 57.010 56.400 -0.420 0.000 0.800 60 E CB -1.008 28.070 29.700 -1.036 0.000 0.746 60 E HN 0.192 nan 8.360 nan 0.000 0.452 61 F N 0.858 120.642 119.950 -0.277 0.000 2.134 61 F HA -0.115 4.412 4.527 0.000 0.000 0.299 61 F C 1.678 177.419 175.800 -0.098 0.000 1.097 61 F CA 1.247 59.219 58.000 -0.046 0.000 1.264 61 F CB -0.038 38.963 39.000 0.001 0.000 1.001 61 F HN -0.057 nan 8.300 nan 0.000 0.479 62 L N -0.301 120.884 121.223 -0.063 0.000 2.141 62 L HA -0.199 4.141 4.340 0.001 0.000 0.209 62 L C 2.063 178.852 176.870 -0.136 0.000 1.094 62 L CA 1.162 55.931 54.840 -0.118 0.000 0.763 62 L CB -0.859 41.194 42.059 -0.011 0.000 0.908 62 L HN 0.064 nan 8.230 nan 0.000 0.437 63 D N -0.993 119.352 120.400 -0.091 0.000 2.117 63 D HA -0.220 4.421 4.640 0.001 0.000 0.197 63 D C 2.052 178.331 176.300 -0.035 0.000 0.987 63 D CA 1.133 55.104 54.000 -0.048 0.000 0.829 63 D CB -0.218 40.565 40.800 -0.028 0.000 0.961 63 D HN 0.369 nan 8.370 nan 0.000 0.460 64 H N 0.815 119.788 119.070 -0.162 0.000 2.353 64 H HA -0.057 4.499 4.556 0.001 0.000 0.300 64 H C 2.339 177.533 175.328 -0.223 0.000 1.090 64 H CA 0.932 56.907 56.048 -0.122 0.000 1.327 64 H CB -0.133 29.586 29.762 -0.072 0.000 1.383 64 H HN 0.120 nan 8.280 nan 0.000 0.508 65 I N 0.655 120.980 120.570 -0.409 0.000 2.145 65 I HA -0.347 3.823 4.170 0.001 0.000 0.244 65 I C 2.871 178.954 176.117 -0.057 0.000 1.075 65 I CA 1.431 62.565 61.300 -0.277 0.000 1.332 65 I CB -0.333 37.521 38.000 -0.244 0.000 1.033 65 I HN 0.249 nan 8.210 nan 0.000 0.410 66 R N 0.844 121.311 120.500 -0.054 0.000 2.081 66 R HA -0.170 4.170 4.340 0.001 0.000 0.235 66 R C 2.325 178.643 176.300 0.031 0.000 1.131 66 R CA 1.359 57.465 56.100 0.010 0.000 0.960 66 R CB -0.273 30.030 30.300 0.005 0.000 0.856 66 R HN 0.404 nan 8.270 nan 0.000 0.436 67 K N 0.190 120.581 120.400 -0.014 0.000 2.057 67 K HA -0.107 4.213 4.320 0.001 0.000 0.207 67 K C 2.094 178.718 176.600 0.040 0.000 1.049 67 K CA 1.395 57.687 56.287 0.007 0.000 0.931 67 K CB -0.177 32.301 32.500 -0.037 0.000 0.714 67 K HN -0.018 nan 8.250 nan 0.000 0.440 68 V N 1.499 121.409 119.914 -0.006 0.000 2.287 68 V HA -0.278 3.842 4.120 0.001 0.000 0.248 68 V C 2.316 178.533 176.094 0.206 0.000 1.053 68 V CA 1.593 63.971 62.300 0.130 0.000 1.027 68 V CB -0.367 31.616 31.823 0.267 0.000 0.646 68 V HN 0.360 nan 8.190 nan 0.000 0.447 69 M N -0.954 118.777 119.600 0.218 0.000 2.229 69 M HA -0.103 4.377 4.480 0.001 0.000 0.264 69 M C 2.218 178.706 176.300 0.313 0.000 1.063 69 M CA 1.643 57.136 55.300 0.322 0.000 1.114 69 M CB -1.238 31.530 32.600 0.279 0.000 1.387 69 M HN 0.358 nan 8.290 nan 0.000 0.420 70 L N 0.022 121.365 121.223 0.201 0.000 2.083 70 L HA -0.129 4.211 4.340 0.001 0.000 0.209 70 L C 2.248 179.197 176.870 0.132 0.000 1.083 70 L CA 1.033 55.969 54.840 0.161 0.000 0.752 70 L CB -0.188 41.932 42.059 0.103 0.000 0.899 70 L HN -0.017 nan 8.230 nan 0.000 0.433 71 V N -0.198 119.805 119.914 0.148 0.000 2.453 71 V HA -0.265 3.855 4.120 0.001 0.000 0.247 71 V C 2.329 178.477 176.094 0.090 0.000 1.048 71 V CA 1.963 64.354 62.300 0.151 0.000 1.049 71 V CB -0.370 31.596 31.823 0.239 0.000 0.672 71 V HN 0.392 nan 8.190 nan 0.000 0.457 72 I N 0.496 121.118 120.570 0.086 0.000 2.226 72 I HA -0.263 3.907 4.170 0.001 0.000 0.245 72 I C 2.304 178.244 176.117 -0.295 0.000 1.100 72 I CA 2.098 63.352 61.300 -0.077 0.000 1.374 72 I CB -0.424 37.524 38.000 -0.087 0.000 1.057 72 I HN 0.370 nan 8.210 nan 0.000 0.413 73 D N 0.900 121.248 120.400 -0.087 0.000 2.149 73 D HA -0.189 4.452 4.640 0.001 0.000 0.198 73 D C 2.168 178.438 176.300 -0.051 0.000 0.990 73 D CA 1.376 55.376 54.000 0.001 0.000 0.839 73 D CB 0.112 41.130 40.800 0.364 0.000 0.948 73 D HN 0.330 nan 8.370 nan 0.000 0.460 74 A N 0.218 123.020 122.820 -0.029 0.000 1.930 74 A HA 0.086 4.406 4.320 0.001 0.000 0.217 74 A C 2.316 179.854 177.584 -0.077 0.000 1.175 74 A CA 1.754 53.762 52.037 -0.047 0.000 0.627 74 A CB -0.861 18.107 19.000 -0.055 0.000 0.815 74 A HN 0.317 nan 8.150 nan 0.000 0.443 75 A N -0.448 122.312 122.820 -0.100 0.000 1.898 75 A HA 0.028 4.349 4.320 0.001 0.000 0.216 75 A C 2.203 179.672 177.584 -0.193 0.000 1.181 75 A CA 1.688 53.652 52.037 -0.122 0.000 0.620 75 A CB -0.876 18.064 19.000 -0.100 0.000 0.819 75 A HN 0.366 nan 8.150 nan 0.000 0.442 76 V N -0.218 119.522 119.914 -0.289 0.000 2.295 76 V HA -0.242 3.878 4.120 0.001 0.000 0.246 76 V C 2.717 178.720 176.094 -0.152 0.000 1.049 76 V CA 2.498 64.616 62.300 -0.303 0.000 1.024 76 V CB -1.396 30.153 31.823 -0.456 0.000 0.648 76 V HN 0.587 nan 8.190 nan 0.000 0.447 77 T N 0.586 115.082 114.554 -0.097 0.000 2.759 77 T HA -0.174 4.176 4.350 0.001 0.000 0.269 77 T C 1.244 175.910 174.700 -0.056 0.000 1.042 77 T CA 1.907 63.980 62.100 -0.045 0.000 1.140 77 T CB -0.379 68.477 68.868 -0.020 0.000 0.864 77 T HN 0.552 nan 8.240 nan 0.000 0.455 78 N N 0.305 118.961 118.700 -0.073 0.000 2.320 78 N HA 0.232 4.973 4.740 0.001 0.000 0.237 78 N C 1.131 176.592 175.510 -0.082 0.000 1.129 78 N CA -0.110 52.901 53.050 -0.065 0.000 0.854 78 N CB 0.471 38.927 38.487 -0.052 0.000 1.083 78 N HN 0.038 nan 8.380 nan 0.000 0.504 79 V N 0.591 120.440 119.914 -0.109 0.000 2.453 79 V HA -0.219 3.901 4.120 0.001 0.000 0.252 79 V C 1.636 177.668 176.094 -0.104 0.000 1.068 79 V CA 1.829 64.047 62.300 -0.137 0.000 1.070 79 V CB -0.061 31.651 31.823 -0.185 0.000 0.664 79 V HN 0.373 nan 8.190 nan 0.000 0.461 80 E N -0.377 119.775 120.200 -0.079 0.000 2.435 80 E HA 0.011 4.362 4.350 0.001 0.000 0.195 80 E C 0.210 176.779 176.600 -0.051 0.000 1.029 80 E CA 0.696 57.059 56.400 -0.061 0.000 0.865 80 E CB 0.176 29.846 29.700 -0.049 0.000 0.833 80 E HN 0.749 nan 8.360 nan 0.000 0.510 81 D N -0.309 120.061 120.400 -0.051 0.000 2.362 81 D HA 0.072 4.712 4.640 0.001 0.000 0.232 81 D C 0.193 176.469 176.300 -0.040 0.000 1.329 81 D CA -0.157 53.819 54.000 -0.041 0.000 0.944 81 D CB 0.117 40.898 40.800 -0.031 0.000 1.471 81 D HN -0.127 nan 8.370 nan 0.000 0.533 82 L N 1.860 123.057 121.223 -0.044 0.000 2.492 82 L HA -0.009 4.332 4.340 0.001 0.000 0.223 82 L C 2.115 178.971 176.870 -0.024 0.000 1.132 82 L CA 0.902 55.719 54.840 -0.039 0.000 0.850 82 L CB -0.149 41.880 42.059 -0.051 0.000 0.966 82 L HN 0.440 nan 8.230 nan 0.000 0.454 83 S N -1.574 114.113 115.700 -0.021 0.000 2.469 83 S HA -0.140 4.331 4.470 0.001 0.000 0.238 83 S C 1.940 176.538 174.600 -0.003 0.000 0.998 83 S CA 1.232 59.424 58.200 -0.013 0.000 0.957 83 S CB -0.184 63.008 63.200 -0.014 0.000 0.764 83 S HN 0.360 nan 8.310 nan 0.000 0.514 84 S N 1.637 117.333 115.700 -0.006 0.000 2.423 84 S HA 0.186 4.656 4.470 0.001 0.000 0.231 84 S C 1.471 176.081 174.600 0.016 0.000 1.014 84 S CA 0.993 59.193 58.200 -0.001 0.000 0.965 84 S CB -0.360 62.833 63.200 -0.011 0.000 0.785 84 S HN 0.529 nan 8.310 nan 0.000 0.495 85 L N 0.958 122.196 121.223 0.024 0.000 2.640 85 L HA 0.126 4.466 4.340 0.001 0.000 0.230 85 L C 2.417 179.343 176.870 0.093 0.000 1.123 85 L CA 0.207 55.091 54.840 0.073 0.000 0.900 85 L CB -0.263 41.837 42.059 0.068 0.000 1.146 85 L HN 0.261 nan 8.230 nan 0.000 0.484 86 E N 0.851 121.077 120.200 0.042 0.000 2.070 86 E HA -0.257 4.093 4.350 0.001 0.000 0.197 86 E C 1.783 178.400 176.600 0.028 0.000 1.004 86 E CA 1.889 58.302 56.400 0.022 0.000 0.805 86 E CB -0.067 29.636 29.700 0.005 0.000 0.744 86 E HN 0.528 nan 8.360 nan 0.000 0.451 87 E N -0.684 119.543 120.200 0.046 0.000 2.051 87 E HA -0.167 4.183 4.350 0.001 0.000 0.192 87 E C 2.007 178.643 176.600 0.060 0.000 0.991 87 E CA 1.632 58.058 56.400 0.043 0.000 0.799 87 E CB -0.774 28.955 29.700 0.050 0.000 0.748 87 E HN 0.711 nan 8.360 nan 0.000 0.449 88 Y N 1.456 121.753 120.300 -0.005 0.000 2.181 88 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 88 Y C 2.196 178.098 175.900 0.004 0.000 1.146 88 Y CA 1.258 59.359 58.100 0.002 0.000 1.164 88 Y CB -0.309 38.155 38.460 0.006 0.000 0.982 88 Y HN -0.084 nan 8.280 nan 0.000 0.515 89 L N -1.023 120.160 121.223 -0.067 0.000 2.109 89 L HA -0.182 4.159 4.340 0.001 0.000 0.207 89 L C 2.369 179.143 176.870 -0.160 0.000 1.086 89 L CA 1.568 56.315 54.840 -0.155 0.000 0.760 89 L CB -0.855 41.185 42.059 -0.032 0.000 0.910 89 L HN 0.159 nan 8.230 nan 0.000 0.437 90 T N -0.843 113.653 114.554 -0.097 0.000 2.665 90 T HA -0.196 4.154 4.350 0.001 0.000 0.268 90 T C 2.112 176.739 174.700 -0.123 0.000 1.035 90 T CA 1.922 63.976 62.100 -0.076 0.000 1.151 90 T CB -0.121 68.722 68.868 -0.043 0.000 0.862 90 T HN 0.262 nan 8.240 nan 0.000 0.438 91 S N 0.896 116.503 115.700 -0.154 0.000 2.406 91 S HA 0.048 4.519 4.470 0.001 0.000 0.228 91 S C 1.853 176.328 174.600 -0.209 0.000 1.020 91 S CA 0.304 58.404 58.200 -0.166 0.000 0.965 91 S CB -0.339 62.784 63.200 -0.127 0.000 0.798 91 S HN 0.214 nan 8.310 nan 0.000 0.488 92 L N 2.168 123.214 121.223 -0.295 0.000 2.083 92 L HA 0.040 4.381 4.340 0.001 0.000 0.209 92 L C 2.205 179.068 176.870 -0.012 0.000 1.083 92 L CA 1.712 56.445 54.840 -0.179 0.000 0.752 92 L CB -1.251 40.636 42.059 -0.286 0.000 0.899 92 L HN 0.310 nan 8.230 nan 0.000 0.433 93 G N -1.638 107.087 108.800 -0.124 0.000 2.402 93 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 93 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 93 G C 1.828 176.323 174.900 -0.676 0.000 1.162 93 G CA 0.756 45.715 45.100 -0.234 0.000 0.777 93 G HN 0.284 nan 8.290 nan 0.000 0.539 94 R N 0.353 120.594 120.500 -0.432 0.000 2.083 94 R HA -0.059 4.281 4.340 0.001 0.000 0.237 94 R C 2.637 178.733 176.300 -0.341 0.000 1.137 94 R CA 2.172 58.024 56.100 -0.414 0.000 0.951 94 R CB -0.788 29.368 30.300 -0.240 0.000 0.851 94 R HN 0.498 nan 8.270 nan 0.000 0.434 95 K N -0.283 119.979 120.400 -0.231 0.000 2.015 95 K HA -0.215 4.105 4.320 0.001 0.000 0.216 95 K C 2.052 178.523 176.600 -0.213 0.000 1.052 95 K CA 2.728 58.896 56.287 -0.199 0.000 0.937 95 K CB -0.835 31.560 32.500 -0.175 0.000 0.719 95 K HN 0.643 nan 8.250 nan 0.000 0.446 96 H N -0.778 118.207 119.070 -0.142 0.000 2.387 96 H HA 0.028 4.584 4.556 0.001 0.000 0.299 96 H C 2.114 177.404 175.328 -0.063 0.000 1.090 96 H CA 1.844 57.906 56.048 0.024 0.000 1.332 96 H CB -0.024 29.951 29.762 0.355 0.000 1.386 96 H HN 0.214 nan 8.280 nan 0.000 0.516 97 R N 0.619 120.889 120.500 -0.384 0.000 2.096 97 R HA -0.204 4.136 4.340 0.001 0.000 0.240 97 R C 2.354 178.548 176.300 -0.177 0.000 1.139 97 R CA 1.437 57.269 56.100 -0.447 0.000 0.952 97 R CB -0.374 29.275 30.300 -1.085 0.000 0.854 97 R HN 0.365 nan 8.270 nan 0.000 0.436 98 A N 0.467 123.166 122.820 -0.201 0.000 1.940 98 A HA -0.148 4.172 4.320 0.001 0.000 0.219 98 A C 2.190 179.720 177.584 -0.090 0.000 1.176 98 A CA 1.878 53.838 52.037 -0.128 0.000 0.631 98 A CB -0.671 18.248 19.000 -0.134 0.000 0.814 98 A HN 0.395 nan 8.150 nan 0.000 0.446 99 V N -3.841 116.018 119.914 -0.091 0.000 3.217 99 V HA 0.454 4.574 4.120 0.001 0.000 0.264 99 V C 1.474 177.539 176.094 -0.049 0.000 1.135 99 V CA 1.122 63.366 62.300 -0.094 0.000 1.142 99 V CB -0.734 30.995 31.823 -0.156 0.000 0.754 99 V HN 1.543 nan 8.190 nan 0.000 0.484 100 G N -0.313 108.496 108.800 0.016 0.000 2.168 100 G HA2 -0.171 3.790 3.960 0.001 0.000 0.197 100 G HA3 -0.171 3.790 3.960 0.001 0.000 0.197 100 G C -0.045 174.937 174.900 0.136 0.000 0.997 100 G CA -0.186 44.949 45.100 0.057 0.000 0.658 100 G HN 0.764 nan 8.290 nan 0.000 0.513 101 V N 2.433 122.486 119.914 0.232 0.000 2.508 101 V HA 0.369 4.490 4.120 0.001 0.000 0.281 101 V C 1.202 177.593 176.094 0.495 0.000 1.041 101 V CA -0.421 62.079 62.300 0.332 0.000 1.016 101 V CB 0.783 32.882 31.823 0.460 0.000 0.984 101 V HN 0.396 nan 8.190 nan 0.000 0.478 102 R N 3.667 124.350 120.500 0.306 0.000 2.490 102 R HA 0.252 4.592 4.340 0.001 0.000 0.280 102 R C 1.287 177.655 176.300 0.112 0.000 1.077 102 R CA -0.597 55.647 56.100 0.241 0.000 1.065 102 R CB 0.816 31.182 30.300 0.111 0.000 1.003 102 R HN 0.666 nan 8.270 nan 0.000 0.470 103 L N 2.056 123.101 121.223 -0.297 0.000 2.043 103 L HA -0.272 4.068 4.340 0.001 0.000 0.212 103 L C 2.311 179.064 176.870 -0.195 0.000 1.075 103 L CA 2.297 56.704 54.840 -0.723 0.000 0.752 103 L CB -0.333 41.078 42.059 -1.080 0.000 0.891 103 L HN 0.852 nan 8.230 nan 0.000 0.432 104 S N -1.687 113.941 115.700 -0.120 0.000 2.400 104 S HA -0.189 4.282 4.470 0.001 0.000 0.232 104 S C 1.901 176.505 174.600 0.006 0.000 1.025 104 S CA 1.463 59.639 58.200 -0.041 0.000 0.993 104 S CB -0.520 62.663 63.200 -0.030 0.000 0.808 104 S HN 0.454 nan 8.310 nan 0.000 0.478 105 S N 1.114 116.815 115.700 0.003 0.000 2.440 105 S HA 0.076 4.546 4.470 0.001 0.000 0.238 105 S C 1.107 175.632 174.600 -0.126 0.000 1.010 105 S CA 1.034 59.198 58.200 -0.060 0.000 0.972 105 S CB -0.593 62.551 63.200 -0.093 0.000 0.774 105 S HN 0.623 nan 8.310 nan 0.000 0.501 106 F N 1.890 121.839 119.950 -0.002 0.000 2.502 106 F HA -0.022 4.506 4.527 0.001 0.000 0.298 106 F C 2.463 178.350 175.800 0.146 0.000 1.111 106 F CA 0.493 58.535 58.000 0.070 0.000 1.445 106 F CB -0.377 38.622 39.000 -0.002 0.000 1.081 106 F HN 0.109 nan 8.300 nan 0.000 0.558 107 S N -0.769 115.039 115.700 0.180 0.000 2.371 107 S HA -0.152 4.319 4.470 0.001 0.000 0.224 107 S C 2.100 176.725 174.600 0.041 0.000 1.029 107 S CA 1.705 59.988 58.200 0.138 0.000 0.978 107 S CB -0.652 62.593 63.200 0.075 0.000 0.833 107 S HN 0.358 nan 8.310 nan 0.000 0.466 108 T N 2.446 116.993 114.554 -0.012 0.000 2.746 108 T HA -0.054 4.296 4.350 0.001 0.000 0.267 108 T C 1.964 176.581 174.700 -0.139 0.000 1.039 108 T CA 1.123 63.179 62.100 -0.072 0.000 1.142 108 T CB -0.557 68.267 68.868 -0.073 0.000 0.866 108 T HN 0.186 nan 8.240 nan 0.000 0.444 109 V N 1.706 121.532 119.914 -0.146 0.000 2.287 109 V HA -0.167 3.953 4.120 0.001 0.000 0.248 109 V C 2.910 178.786 176.094 -0.365 0.000 1.053 109 V CA 2.075 64.243 62.300 -0.220 0.000 1.027 109 V CB -1.471 30.297 31.823 -0.092 0.000 0.646 109 V HN 0.613 nan 8.190 nan 0.000 0.447 110 G N -0.409 108.115 108.800 -0.460 0.000 2.446 110 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 110 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 110 G C 1.456 176.133 174.900 -0.371 0.000 1.168 110 G CA 0.803 45.391 45.100 -0.854 0.000 0.771 110 G HN 0.506 nan 8.290 nan 0.000 0.551 111 E N 0.952 121.039 120.200 -0.188 0.000 2.110 111 E HA -0.067 4.283 4.350 0.001 0.000 0.193 111 E C 2.879 179.412 176.600 -0.112 0.000 0.988 111 E CA 1.056 57.395 56.400 -0.102 0.000 0.804 111 E CB -0.353 29.309 29.700 -0.064 0.000 0.745 111 E HN 0.381 nan 8.360 nan 0.000 0.458 112 S N 1.118 116.708 115.700 -0.183 0.000 2.387 112 S HA -0.096 4.374 4.470 0.001 0.000 0.226 112 S C 1.934 176.451 174.600 -0.139 0.000 1.026 112 S CA 0.501 58.599 58.200 -0.169 0.000 0.972 112 S CB -0.149 62.883 63.200 -0.281 0.000 0.814 112 S HN 0.138 nan 8.310 nan 0.000 0.477 113 L N 2.070 123.146 121.223 -0.245 0.000 2.017 113 L HA 0.038 4.378 4.340 0.001 0.000 0.208 113 L C 1.912 178.628 176.870 -0.256 0.000 1.073 113 L CA 1.664 56.350 54.840 -0.256 0.000 0.745 113 L CB -0.641 41.214 42.059 -0.340 0.000 0.894 113 L HN 0.262 nan 8.230 nan 0.000 0.432 114 L N -1.552 119.557 121.223 -0.189 0.000 2.131 114 L HA -0.236 4.104 4.340 0.001 0.000 0.210 114 L C 2.555 179.281 176.870 -0.241 0.000 1.092 114 L CA 1.581 56.344 54.840 -0.129 0.000 0.759 114 L CB -0.814 41.281 42.059 0.061 0.000 0.903 114 L HN 0.425 nan 8.230 nan 0.000 0.435 115 Y N 0.278 120.431 120.300 -0.244 0.000 2.145 115 Y HA -0.300 4.250 4.550 0.001 0.000 0.286 115 Y C 2.718 178.444 175.900 -0.289 0.000 1.145 115 Y CA 1.696 59.657 58.100 -0.232 0.000 1.148 115 Y CB -0.132 38.228 38.460 -0.167 0.000 0.981 115 Y HN 0.035 nan 8.280 nan 0.000 0.507 116 M N -0.027 119.393 119.600 -0.300 0.000 2.117 116 M HA -0.181 4.299 4.480 0.001 0.000 0.262 116 M C 1.945 177.982 176.300 -0.438 0.000 1.065 116 M CA 1.733 56.826 55.300 -0.344 0.000 1.114 116 M CB -0.750 31.773 32.600 -0.127 0.000 1.361 116 M HN 0.518 nan 8.290 nan 0.000 0.408 117 L N 0.015 120.912 121.223 -0.542 0.000 2.017 117 L HA -0.234 4.107 4.340 0.001 0.000 0.208 117 L C 2.528 178.794 176.870 -1.005 0.000 1.073 117 L CA 1.895 56.311 54.840 -0.705 0.000 0.745 117 L CB -0.946 40.621 42.059 -0.821 0.000 0.894 117 L HN 0.409 nan 8.230 nan 0.000 0.432 118 E N 0.379 119.741 120.200 -1.398 0.000 2.070 118 E HA -0.258 4.093 4.350 0.001 0.000 0.197 118 E C 2.077 178.364 176.600 -0.523 0.000 1.004 118 E CA 1.317 57.099 56.400 -1.031 0.000 0.805 118 E CB 0.196 29.527 29.700 -0.615 0.000 0.744 118 E HN 0.257 nan 8.360 nan 0.000 0.451 119 K N 0.257 120.312 120.400 -0.575 0.000 2.155 119 K HA -0.050 4.271 4.320 0.001 0.000 0.203 119 K C 2.267 178.703 176.600 -0.275 0.000 1.052 119 K CA 1.032 57.062 56.287 -0.428 0.000 0.948 119 K CB -0.522 31.633 32.500 -0.575 0.000 0.728 119 K HN 0.051 nan 8.250 nan 0.000 0.448 120 S N 0.678 116.222 115.700 -0.259 0.000 2.377 120 S HA 0.028 4.498 4.470 0.001 0.000 0.223 120 S C 1.867 176.418 174.600 -0.081 0.000 1.030 120 S CA 0.511 58.641 58.200 -0.116 0.000 0.970 120 S CB 0.033 63.230 63.200 -0.004 0.000 0.830 120 S HN 0.200 nan 8.310 nan 0.000 0.473 121 L N 0.825 121.984 121.223 -0.106 0.000 2.446 121 L HA 0.279 4.620 4.340 0.001 0.000 0.219 121 L C 1.982 178.868 176.870 0.025 0.000 1.116 121 L CA 0.267 55.108 54.840 0.002 0.000 0.844 121 L CB -1.038 41.088 42.059 0.112 0.000 0.970 121 L HN 0.538 nan 8.230 nan 0.000 0.457 122 G N 1.659 110.447 108.800 -0.020 0.000 2.685 122 G HA2 -0.357 3.604 3.960 0.001 0.000 0.329 122 G HA3 -0.357 3.604 3.960 0.001 0.000 0.329 122 G C -1.074 173.865 174.900 0.065 0.000 1.271 122 G CA 0.563 45.665 45.100 0.003 0.000 1.003 122 G HN 0.257 nan 8.290 nan 0.000 0.549 123 P HA 0.010 nan 4.420 nan 0.000 0.219 123 P C 0.906 178.253 177.300 0.078 0.000 1.146 123 P CA 1.860 64.994 63.100 0.057 0.000 0.808 123 P CB -0.173 31.548 31.700 0.035 0.000 0.779 124 D N -1.307 119.149 120.400 0.092 0.000 2.371 124 D HA -0.053 4.587 4.640 0.001 0.000 0.221 124 D C 0.288 176.694 176.300 0.178 0.000 0.986 124 D CA 0.370 54.436 54.000 0.110 0.000 0.899 124 D CB -0.594 40.265 40.800 0.098 0.000 0.902 124 D HN 0.162 nan 8.370 nan 0.000 0.530 125 F N 2.595 122.556 119.950 0.020 0.000 2.605 125 F HA 0.104 4.631 4.527 0.000 0.000 0.352 125 F C 0.715 176.537 175.800 0.037 0.000 1.236 125 F CA -0.825 57.193 58.000 0.030 0.000 1.267 125 F CB -0.547 38.449 39.000 -0.006 0.000 1.632 125 F HN -0.289 nan 8.300 nan 0.000 0.639 126 T N 2.023 116.509 114.554 -0.114 0.000 2.860 126 T HA 0.221 4.571 4.350 0.001 0.000 0.299 126 T C -1.696 172.863 174.700 -0.236 0.000 1.045 126 T CA -1.547 60.483 62.100 -0.116 0.000 1.071 126 T CB 1.224 70.056 68.868 -0.060 0.000 0.985 126 T HN 0.198 nan 8.240 nan 0.000 0.537 127 P HA 0.017 nan 4.420 nan 0.000 0.220 127 P C 1.494 178.711 177.300 -0.138 0.000 1.148 127 P CA 1.081 64.095 63.100 -0.143 0.000 0.803 127 P CB -0.241 31.421 31.700 -0.064 0.000 0.782 128 A N -1.006 121.749 122.820 -0.108 0.000 1.969 128 A HA -0.125 4.196 4.320 0.001 0.000 0.218 128 A C 2.146 179.673 177.584 -0.095 0.000 1.169 128 A CA 1.992 53.981 52.037 -0.080 0.000 0.635 128 A CB -1.702 17.267 19.000 -0.053 0.000 0.810 128 A HN 0.146 nan 8.150 nan 0.000 0.445 129 T N -0.846 113.616 114.554 -0.152 0.000 2.812 129 T HA -0.098 4.253 4.350 0.001 0.000 0.264 129 T C 2.072 176.666 174.700 -0.178 0.000 1.042 129 T CA 1.200 63.228 62.100 -0.120 0.000 1.140 129 T CB -0.211 68.587 68.868 -0.117 0.000 0.870 129 T HN 0.508 nan 8.240 nan 0.000 0.445 130 R N 0.673 120.846 120.500 -0.544 0.000 2.080 130 R HA -0.145 4.195 4.340 0.001 0.000 0.236 130 R C 2.449 178.756 176.300 0.012 0.000 1.137 130 R CA 1.961 57.851 56.100 -0.351 0.000 0.943 130 R CB -0.697 29.407 30.300 -0.327 0.000 0.846 130 R HN 0.310 nan 8.270 nan 0.000 0.431 131 T N 0.725 115.262 114.554 -0.028 0.000 2.684 131 T HA -0.161 4.189 4.350 0.001 0.000 0.267 131 T C 1.819 176.538 174.700 0.032 0.000 1.036 131 T CA 1.499 63.607 62.100 0.013 0.000 1.148 131 T CB -0.350 68.508 68.868 -0.016 0.000 0.863 131 T HN 0.477 nan 8.240 nan 0.000 0.436 132 A N 0.331 123.152 122.820 0.001 0.000 1.877 132 A HA -0.106 4.214 4.320 0.001 0.000 0.216 132 A C 2.094 179.649 177.584 -0.048 0.000 1.186 132 A CA 1.411 53.413 52.037 -0.058 0.000 0.620 132 A CB -1.162 17.760 19.000 -0.129 0.000 0.822 132 A HN 0.679 nan 8.150 nan 0.000 0.443 133 W N -0.333 120.992 121.300 0.041 0.000 2.402 133 W HA -0.077 4.583 4.660 0.000 0.000 0.286 133 W C 3.000 179.590 176.519 0.118 0.000 1.221 133 W CA 1.385 58.789 57.345 0.098 0.000 1.257 133 W CB -0.144 29.419 29.460 0.173 0.000 1.120 133 W HN 0.340 nan 8.180 nan 0.000 0.551 134 S N 0.298 116.187 115.700 0.315 0.000 2.368 134 S HA -0.180 4.291 4.470 0.001 0.000 0.225 134 S C 1.857 176.570 174.600 0.188 0.000 1.030 134 S CA 1.457 59.802 58.200 0.241 0.000 0.999 134 S CB -0.098 63.197 63.200 0.158 0.000 0.844 134 S HN 0.216 nan 8.310 nan 0.000 0.459 135 R N 0.320 120.884 120.500 0.106 0.000 2.093 135 R HA 0.156 4.496 4.340 0.001 0.000 0.224 135 R C 2.448 178.762 176.300 0.023 0.000 1.101 135 R CA 1.134 57.262 56.100 0.046 0.000 0.979 135 R CB -0.468 29.834 30.300 0.004 0.000 0.877 135 R HN 0.413 nan 8.270 nan 0.000 0.441 136 L N -0.065 121.158 121.223 -0.000 0.000 2.012 136 L HA -0.242 4.098 4.340 0.001 0.000 0.210 136 L C 2.223 179.126 176.870 0.054 0.000 1.073 136 L CA 1.615 56.428 54.840 -0.045 0.000 0.748 136 L CB -0.321 41.614 42.059 -0.207 0.000 0.891 136 L HN 0.182 nan 8.230 nan 0.000 0.431 137 Y N 0.631 120.985 120.300 0.090 0.000 2.181 137 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 137 Y C 2.244 178.180 175.900 0.060 0.000 1.146 137 Y CA 1.648 59.817 58.100 0.115 0.000 1.164 137 Y CB -0.723 37.845 38.460 0.181 0.000 0.982 137 Y HN 0.222 nan 8.280 nan 0.000 0.515 138 G N -0.218 108.622 108.800 0.066 0.000 2.440 138 G HA2 -0.311 3.650 3.960 0.001 0.000 0.218 138 G HA3 -0.311 3.650 3.960 0.001 0.000 0.218 138 G C 1.807 176.641 174.900 -0.110 0.000 1.154 138 G CA 1.031 46.117 45.100 -0.024 0.000 0.767 138 G HN 0.589 nan 8.290 nan 0.000 0.552 139 A N -0.113 122.654 122.820 -0.088 0.000 1.930 139 A HA 0.169 4.489 4.320 0.001 0.000 0.217 139 A C 2.590 180.094 177.584 -0.134 0.000 1.175 139 A CA 1.621 53.601 52.037 -0.094 0.000 0.627 139 A CB -0.445 18.513 19.000 -0.071 0.000 0.815 139 A HN 0.245 nan 8.150 nan 0.000 0.443 140 V N -0.504 119.298 119.914 -0.188 0.000 2.307 140 V HA -0.210 3.911 4.120 0.001 0.000 0.245 140 V C 2.557 178.482 176.094 -0.282 0.000 1.045 140 V CA 2.016 64.189 62.300 -0.212 0.000 1.024 140 V CB -0.627 31.062 31.823 -0.224 0.000 0.651 140 V HN 0.362 nan 8.190 nan 0.000 0.449 141 V N -0.412 119.247 119.914 -0.424 0.000 2.427 141 V HA -0.298 3.822 4.120 0.001 0.000 0.248 141 V C 2.385 178.333 176.094 -0.243 0.000 1.051 141 V CA 2.128 64.191 62.300 -0.396 0.000 1.048 141 V CB -0.587 30.978 31.823 -0.430 0.000 0.666 141 V HN 0.612 nan 8.190 nan 0.000 0.456 142 Q N 0.068 119.761 119.800 -0.178 0.000 2.030 142 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 142 Q C 2.325 178.272 176.000 -0.088 0.000 0.986 142 Q CA 2.327 58.062 55.803 -0.112 0.000 0.843 142 Q CB -0.308 28.381 28.738 -0.082 0.000 0.904 142 Q HN 0.625 nan 8.270 nan 0.000 0.420 143 A N 0.622 123.388 122.820 -0.090 0.000 1.908 143 A HA -0.222 4.099 4.320 0.001 0.000 0.218 143 A C 2.072 179.623 177.584 -0.055 0.000 1.181 143 A CA 1.873 53.873 52.037 -0.062 0.000 0.627 143 A CB -0.618 18.349 19.000 -0.055 0.000 0.818 143 A HN 0.500 nan 8.150 nan 0.000 0.445 144 M N 0.380 119.923 119.600 -0.095 0.000 2.213 144 M HA -0.142 4.339 4.480 0.001 0.000 0.263 144 M C 2.417 178.798 176.300 0.135 0.000 1.062 144 M CA 1.650 56.918 55.300 -0.053 0.000 1.105 144 M CB -0.390 32.082 32.600 -0.214 0.000 1.385 144 M HN 0.673 nan 8.290 nan 0.000 0.417 145 S N -0.076 115.642 115.700 0.029 0.000 2.419 145 S HA -0.115 4.355 4.470 0.001 0.000 0.233 145 S C 1.999 176.725 174.600 0.209 0.000 1.016 145 S CA 1.014 59.265 58.200 0.085 0.000 0.974 145 S CB -0.498 62.646 63.200 -0.092 0.000 0.786 145 S HN 0.368 nan 8.310 nan 0.000 0.492 146 R N 0.809 121.373 120.500 0.107 0.000 2.170 146 R HA 0.028 4.368 4.340 0.001 0.000 0.242 146 R C 2.646 179.000 176.300 0.091 0.000 1.145 146 R CA 1.126 57.272 56.100 0.078 0.000 0.984 146 R CB -2.048 28.267 30.300 0.024 0.000 0.869 146 R HN 0.788 nan 8.270 nan 0.000 0.455 147 G N -1.340 107.523 108.800 0.106 0.000 2.471 147 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 147 G HA3 -0.201 3.759 3.960 0.001 0.000 0.219 147 G C 1.020 175.847 174.900 -0.122 0.000 1.125 147 G CA 0.226 45.286 45.100 -0.068 0.000 0.775 147 G HN 0.528 nan 8.290 nan 0.000 0.548 148 W N 1.568 122.846 121.300 -0.036 0.000 3.345 148 W HA 0.231 4.891 4.660 0.001 0.000 0.282 148 W C -0.300 176.212 176.519 -0.011 0.000 1.302 148 W CA 0.196 57.532 57.345 -0.015 0.000 1.724 148 W CB 0.026 29.481 29.460 -0.008 0.000 1.104 148 W HN 0.347 nan 8.180 nan 0.000 0.694 149 D N 0.000 120.483 120.400 0.138 0.000 6.856 149 D HA 0.000 4.640 4.640 0.001 0.000 0.175 149 D CA 0.000 54.046 54.000 0.077 0.000 0.868 149 D CB 0.000 40.847 40.800 0.078 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683