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 5tsw_1_C DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NPQAEGQLQW SNRRANALLA NGVELRDNQL VVPIEGLFLI DATA SEQUENCE YSQVLFKGQG cPSTHVLLTH TISRIAVSYQ TKVNLLSAIK SPcQRETPEG DATA SEQUENCE AEAKPWYEPI YLGGVFQLEK GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 0.000 174.601 174.600 0.001 0.000 1.055 9 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 9 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 10 D N -0.553 119.847 120.400 -0.000 0.000 2.354 10 D HA 0.188 nan 4.640 nan 0.000 0.209 10 D C -0.422 175.881 176.300 0.005 0.000 1.015 10 D CA 0.805 54.806 54.000 0.002 0.000 0.867 10 D CB 0.048 40.847 40.800 -0.001 0.000 0.933 10 D HN 0.257 8.625 8.370 -0.003 0.000 0.520 11 K N 0.608 121.009 120.400 0.001 0.000 2.412 11 K HA 0.049 nan 4.320 nan 0.000 0.284 11 K C -2.620 173.997 176.600 0.029 0.000 1.046 11 K CA -2.001 54.287 56.287 0.002 0.000 0.999 11 K CB 0.597 33.091 32.500 -0.010 0.000 0.941 11 K HN -0.263 7.986 8.250 -0.001 0.000 0.474 12 P HA -0.121 nan 4.420 nan 0.000 0.266 12 P C -2.436 174.943 177.300 0.131 0.000 1.215 12 P CA 0.153 63.321 63.100 0.112 0.000 0.763 12 P CB 0.181 32.012 31.700 0.218 0.000 0.806 13 V N 4.926 124.882 119.914 0.070 0.000 3.087 13 V HA 0.911 nan 4.120 nan 0.000 0.306 13 V C -2.946 173.144 176.094 -0.006 0.000 1.187 13 V CA -2.228 60.102 62.300 0.052 0.000 0.999 13 V CB 4.699 36.554 31.823 0.053 0.000 1.049 13 V HN 0.135 8.352 8.190 0.045 0.000 0.431 14 A N 5.685 128.473 122.820 -0.053 0.000 2.517 14 A HA 0.726 nan 4.320 nan 0.000 0.297 14 A C -3.341 174.172 177.584 -0.118 0.000 1.050 14 A CA -0.382 51.585 52.037 -0.116 0.000 0.694 14 A CB 3.192 22.048 19.000 -0.239 0.000 1.277 14 A HN 0.610 8.731 8.150 -0.048 0.000 0.400 15 H N 3.493 122.479 119.070 -0.140 0.000 3.198 15 H HA 0.462 nan 4.556 nan 0.000 0.317 15 H C -1.738 173.573 175.328 -0.029 0.000 1.178 15 H CA -0.209 55.791 56.048 -0.080 0.000 1.609 15 H CB 1.871 31.654 29.762 0.036 0.000 1.819 15 H HN 0.521 8.691 8.280 0.027 0.127 0.533 16 V N 2.792 122.593 119.914 -0.189 0.000 2.850 16 V HA 0.855 nan 4.120 nan 0.000 0.315 16 V C -2.306 173.863 176.094 0.125 0.000 1.064 16 V CA -3.074 59.231 62.300 0.009 0.000 0.979 16 V CB 2.735 34.569 31.823 0.019 0.000 1.039 16 V HN 0.424 8.376 8.190 -0.397 0.000 0.452 17 V N -4.841 115.255 119.914 0.303 0.000 3.204 17 V HA 0.909 nan 4.120 nan 0.000 0.316 17 V C -1.678 174.678 176.094 0.436 0.000 1.160 17 V CA -3.658 58.887 62.300 0.408 0.000 1.044 17 V CB 3.495 35.486 31.823 0.280 0.000 1.136 17 V HN 0.783 9.124 8.190 0.252 0.000 0.455 18 A N -1.075 121.897 122.820 0.253 0.000 2.320 18 A HA 0.268 nan 4.320 nan 0.000 0.287 18 A C -1.666 175.797 177.584 -0.201 0.000 1.181 18 A CA -1.088 50.911 52.037 -0.062 0.000 0.831 18 A CB 0.513 19.451 19.000 -0.103 0.000 1.102 18 A HN -0.169 8.152 8.150 0.285 0.000 0.513 19 N N 4.412 122.961 118.700 -0.251 0.000 2.429 19 N HA -0.060 nan 4.740 nan 0.000 0.271 19 N C 0.150 175.279 175.510 -0.635 0.000 1.272 19 N CA -2.416 50.458 53.050 -0.293 0.000 0.921 19 N CB 0.479 38.850 38.487 -0.192 0.000 1.128 19 N HN 0.454 8.603 8.380 -0.198 0.112 0.481 20 P HA -0.048 nan 4.420 nan 0.000 0.236 20 P C -0.174 176.869 177.300 -0.429 0.000 1.172 20 P CA 1.442 64.124 63.100 -0.695 0.000 0.759 20 P CB -0.302 31.259 31.700 -0.231 0.000 0.843 21 Q N -2.595 117.014 119.800 -0.318 0.000 2.356 21 Q HA 0.048 nan 4.340 nan 0.000 0.205 21 Q C 0.226 176.142 176.000 -0.139 0.000 0.901 21 Q CA 0.114 55.821 55.803 -0.159 0.000 0.938 21 Q CB 0.755 29.432 28.738 -0.102 0.000 1.081 21 Q HN 0.183 8.537 8.270 -0.322 -0.277 0.517 22 A N 0.922 123.603 122.820 -0.232 0.000 3.118 22 A HA 0.162 nan 4.320 nan 0.000 0.256 22 A C -1.780 175.829 177.584 0.041 0.000 1.667 22 A CA -1.157 50.810 52.037 -0.117 0.000 1.338 22 A CB -1.068 17.840 19.000 -0.153 0.000 1.127 22 A HN -0.142 7.597 8.150 -0.418 0.161 0.634 23 E N 2.154 122.408 120.200 0.090 0.000 2.694 23 E HA -0.251 nan 4.350 nan 0.000 0.250 23 E C 0.825 177.494 176.600 0.116 0.000 0.963 23 E CA 0.560 57.064 56.400 0.173 0.000 0.949 23 E CB -1.068 28.685 29.700 0.088 0.000 0.911 23 E HN -0.608 7.709 8.360 0.029 0.061 0.500 24 G N 1.939 110.810 108.800 0.119 0.000 2.148 24 G HA2 -0.382 nan 3.960 nan 0.000 0.254 24 G HA3 -0.382 nan 3.960 nan 0.000 0.254 24 G C -0.831 174.078 174.900 0.016 0.000 0.981 24 G CA 0.048 45.160 45.100 0.020 0.000 0.670 24 G HN 0.489 8.886 8.290 0.177 0.000 0.528 25 Q N -2.012 117.832 119.800 0.074 0.000 2.501 25 Q HA 0.249 nan 4.340 nan 0.000 0.288 25 Q C -2.152 173.858 176.000 0.017 0.000 1.051 25 Q CA -0.703 55.106 55.803 0.009 0.000 0.788 25 Q CB 3.131 31.855 28.738 -0.022 0.000 1.469 25 Q HN -0.474 7.871 8.270 0.188 0.038 0.416 26 L N 0.451 121.591 121.223 -0.137 0.000 2.417 26 L HA 0.267 nan 4.340 nan 0.000 0.258 26 L C -0.931 175.646 176.870 -0.488 0.000 1.088 26 L CA -1.672 52.965 54.840 -0.338 0.000 0.975 26 L CB -0.144 41.627 42.059 -0.479 0.000 1.341 26 L HN 0.165 8.310 8.230 -0.142 0.000 0.431 27 Q N 5.638 125.235 119.800 -0.339 0.000 2.377 27 Q HA 0.119 nan 4.340 nan 0.000 0.249 27 Q C -0.584 175.303 176.000 -0.189 0.000 1.005 27 Q CA -1.514 54.144 55.803 -0.243 0.000 0.912 27 Q CB 0.589 29.245 28.738 -0.136 0.000 1.223 27 Q HN -0.281 7.841 8.270 -0.247 0.000 0.459 28 W N 8.267 129.578 121.300 0.017 0.000 2.223 28 W HA -0.178 nan 4.660 nan 0.000 0.334 28 W C -0.292 176.238 176.519 0.019 0.000 1.334 28 W CA 0.314 57.686 57.345 0.045 0.000 1.246 28 W CB 0.751 30.277 29.460 0.108 0.000 1.184 28 W HN 0.158 8.525 8.180 -0.122 -0.260 0.563 29 S N 0.655 116.540 115.700 0.309 0.000 2.533 29 S HA 0.317 nan 4.470 nan 0.000 0.271 29 S C -1.027 173.655 174.600 0.136 0.000 1.143 29 S CA -1.802 56.491 58.200 0.156 0.000 0.891 29 S CB 1.419 64.664 63.200 0.074 0.000 1.105 29 S HN 0.841 9.300 8.310 0.402 0.092 0.468 30 N N 3.769 122.522 118.700 0.089 0.000 2.205 30 N HA 0.088 nan 4.740 nan 0.000 0.201 30 N C 0.603 176.148 175.510 0.057 0.000 1.128 30 N CA 0.264 53.357 53.050 0.072 0.000 0.867 30 N CB 0.279 38.793 38.487 0.045 0.000 0.996 30 N HN 0.612 9.037 8.380 0.075 0.000 0.503 31 R N 0.861 121.390 120.500 0.048 0.000 4.609 31 R HA 0.047 nan 4.340 nan 0.000 0.235 31 R C -0.919 175.401 176.300 0.034 0.000 1.836 31 R CA -0.200 55.920 56.100 0.033 0.000 1.564 31 R CB -1.395 28.918 30.300 0.021 0.000 1.382 31 R HN -0.566 7.678 8.270 0.051 0.058 0.776 32 R N -0.504 120.025 120.500 0.048 0.000 2.781 32 R HA 0.146 nan 4.340 nan 0.000 0.269 32 R C -2.188 174.144 176.300 0.054 0.000 1.025 32 R CA -1.545 54.584 56.100 0.049 0.000 0.914 32 R CB 2.745 33.083 30.300 0.063 0.000 1.236 32 R HN -0.467 7.753 8.270 0.056 0.084 0.465 33 A N 0.390 123.239 122.820 0.049 0.000 2.477 33 A HA -0.060 nan 4.320 nan 0.000 0.246 33 A C -0.260 177.356 177.584 0.052 0.000 1.078 33 A CA 0.486 52.548 52.037 0.041 0.000 0.770 33 A CB -0.030 18.990 19.000 0.033 0.000 1.011 33 A HN 0.351 8.528 8.150 0.046 0.000 0.494 34 N N -3.079 115.639 118.700 0.029 0.000 2.740 34 N HA -0.291 nan 4.740 nan 0.000 0.248 34 N C -1.601 173.932 175.510 0.039 0.000 1.062 34 N CA 0.882 53.934 53.050 0.004 0.000 0.704 34 N CB -1.245 37.226 38.487 -0.025 0.000 0.968 34 N HN 0.346 8.739 8.380 0.020 0.000 0.547 35 A N -2.180 120.687 122.820 0.080 0.000 2.374 35 A HA 0.550 nan 4.320 nan 0.000 0.317 35 A C -1.925 175.712 177.584 0.089 0.000 1.094 35 A CA -0.677 51.450 52.037 0.149 0.000 0.765 35 A CB 3.103 22.192 19.000 0.148 0.000 1.268 35 A HN -0.192 7.991 8.150 0.055 0.000 0.438 36 L N -0.254 121.031 121.223 0.103 0.000 2.350 36 L HA 0.420 nan 4.340 nan 0.000 0.260 36 L C -1.338 175.544 176.870 0.019 0.000 1.015 36 L CA -0.606 54.265 54.840 0.051 0.000 0.821 36 L CB 3.650 45.740 42.059 0.052 0.000 1.370 36 L HN 0.803 8.994 8.230 0.161 0.136 0.416 37 L N 1.108 122.332 121.223 0.002 0.000 2.572 37 L HA 0.174 nan 4.340 nan 0.000 0.249 37 L C -2.083 174.783 176.870 -0.008 0.000 1.114 37 L CA 0.643 55.471 54.840 -0.020 0.000 0.933 37 L CB 0.696 42.744 42.059 -0.019 0.000 1.131 37 L HN 0.207 8.443 8.230 0.010 0.000 0.507 38 A N 3.033 125.851 122.820 -0.004 0.000 2.532 38 A HA 0.487 nan 4.320 nan 0.000 0.290 38 A C -1.480 176.111 177.584 0.012 0.000 1.143 38 A CA -0.669 51.371 52.037 0.005 0.000 0.728 38 A CB 3.508 22.514 19.000 0.009 0.000 1.317 38 A HN 0.812 8.959 8.150 -0.006 0.000 0.414 39 N N -1.444 117.265 118.700 0.014 0.000 2.738 39 N HA -0.344 nan 4.740 nan 0.000 0.249 39 N C -0.021 175.505 175.510 0.028 0.000 1.047 39 N CA 0.971 54.034 53.050 0.021 0.000 0.707 39 N CB -1.888 36.615 38.487 0.027 0.000 0.937 39 N HN 0.632 9.018 8.380 0.010 0.000 0.545 40 G N -7.284 101.525 108.800 0.015 0.000 2.254 40 G HA2 -0.474 nan 3.960 nan 0.000 0.225 40 G HA3 -0.474 nan 3.960 nan 0.000 0.225 40 G C -0.596 174.299 174.900 -0.008 0.000 1.003 40 G CA -0.113 44.993 45.100 0.011 0.000 0.622 40 G HN 0.060 8.355 8.290 0.008 0.000 0.507 41 V N 3.532 123.437 119.914 -0.015 0.000 2.529 41 V HA -0.226 nan 4.120 nan 0.000 0.292 41 V C -0.613 175.446 176.094 -0.058 0.000 1.028 41 V CA 1.353 63.617 62.300 -0.060 0.000 1.074 41 V CB -0.589 31.186 31.823 -0.080 0.000 0.958 41 V HN -0.684 7.433 8.190 0.002 0.074 0.481 42 E N 6.569 126.728 120.200 -0.068 0.000 2.299 42 E HA 0.352 nan 4.350 nan 0.000 0.265 42 E C -1.702 174.867 176.600 -0.052 0.000 0.911 42 E CA -2.604 53.768 56.400 -0.046 0.000 0.789 42 E CB 3.467 33.149 29.700 -0.030 0.000 1.246 42 E HN -0.252 8.056 8.360 -0.086 0.000 0.427 43 L N 1.233 122.441 121.223 -0.024 0.000 2.287 43 L HA 0.263 nan 4.340 nan 0.000 0.280 43 L C -0.961 175.920 176.870 0.018 0.000 1.055 43 L CA -0.584 54.256 54.840 0.001 0.000 0.863 43 L CB 0.474 42.549 42.059 0.026 0.000 1.245 43 L HN 0.412 8.633 8.230 -0.015 0.000 0.432 44 R N 4.932 125.443 120.500 0.018 0.000 2.393 44 R HA 0.228 nan 4.340 nan 0.000 0.315 44 R C -0.888 175.435 176.300 0.037 0.000 0.952 44 R CA -0.928 55.184 56.100 0.021 0.000 0.842 44 R CB 1.581 31.884 30.300 0.006 0.000 1.163 44 R HN 0.532 8.809 8.270 0.012 0.000 0.450 45 D N 4.117 124.541 120.400 0.040 0.000 2.723 45 D HA -0.323 nan 4.640 nan 0.000 0.236 45 D C -0.970 175.374 176.300 0.073 0.000 1.138 45 D CA 0.892 54.918 54.000 0.044 0.000 0.676 45 D CB -1.907 38.911 40.800 0.031 0.000 1.069 45 D HN 0.746 9.137 8.370 0.034 0.000 0.430 46 N N -5.345 113.418 118.700 0.106 0.000 2.741 46 N HA -0.445 nan 4.740 nan 0.000 0.251 46 N C -1.910 173.754 175.510 0.256 0.000 1.112 46 N CA 1.356 54.522 53.050 0.193 0.000 0.750 46 N CB -0.025 38.555 38.487 0.154 0.000 1.119 46 N HN 0.493 8.915 8.380 0.091 0.012 0.561 47 Q N -5.935 113.962 119.800 0.161 0.000 2.433 47 Q HA 0.544 nan 4.340 nan 0.000 0.279 47 Q C -1.445 174.602 176.000 0.077 0.000 1.105 47 Q CA -2.363 53.526 55.803 0.143 0.000 0.815 47 Q CB 3.898 32.682 28.738 0.076 0.000 1.403 47 Q HN -0.661 7.516 8.270 0.113 0.161 0.435 48 L N 0.622 121.871 121.223 0.043 0.000 2.307 48 L HA 0.581 nan 4.340 nan 0.000 0.282 48 L C -1.356 175.448 176.870 -0.110 0.000 1.051 48 L CA -0.784 53.994 54.840 -0.104 0.000 0.804 48 L CB 1.325 43.199 42.059 -0.310 0.000 1.197 48 L HN 0.280 8.588 8.230 0.131 0.000 0.431 49 V N 4.036 123.881 119.914 -0.113 0.000 2.435 49 V HA 0.457 nan 4.120 nan 0.000 0.290 49 V C -0.389 175.611 176.094 -0.156 0.000 1.030 49 V CA -1.130 61.105 62.300 -0.107 0.000 0.881 49 V CB 0.901 32.687 31.823 -0.062 0.000 0.983 49 V HN 0.601 8.620 8.190 -0.110 0.105 0.445 50 V N 7.012 126.813 119.914 -0.189 0.000 2.408 50 V HA 0.296 nan 4.120 nan 0.000 0.267 50 V C -0.864 175.169 176.094 -0.102 0.000 1.047 50 V CA -2.096 60.052 62.300 -0.255 0.000 0.937 50 V CB -0.665 30.944 31.823 -0.357 0.000 0.999 50 V HN 0.604 8.697 8.190 -0.161 0.000 0.472 51 P HA -0.099 nan 4.420 nan 0.000 0.219 51 P C -1.269 176.069 177.300 0.063 0.000 1.150 51 P CA 2.272 65.384 63.100 0.020 0.000 0.814 51 P CB 0.530 32.253 31.700 0.039 0.000 0.787 52 I N -5.399 115.252 120.570 0.135 0.000 3.239 52 I HA 0.134 nan 4.170 nan 0.000 0.314 52 I C -1.905 174.332 176.117 0.200 0.000 1.126 52 I CA -3.041 58.347 61.300 0.146 0.000 0.973 52 I CB 2.955 41.040 38.000 0.142 0.000 1.252 52 I HN -0.821 7.506 8.210 0.195 0.000 0.463 53 E N 1.099 121.386 120.200 0.145 0.000 2.283 53 E HA 0.306 nan 4.350 nan 0.000 0.271 53 E C -1.128 175.565 176.600 0.156 0.000 1.031 53 E CA -0.950 55.538 56.400 0.146 0.000 0.868 53 E CB 2.118 31.866 29.700 0.081 0.000 1.094 53 E HN 0.087 8.507 8.360 0.100 0.000 0.401 54 G N 2.987 111.890 108.800 0.173 0.000 2.357 54 G HA2 -0.015 nan 3.960 nan 0.000 0.289 54 G HA3 -0.015 nan 3.960 nan 0.000 0.289 54 G C -2.773 172.195 174.900 0.113 0.000 1.302 54 G CA -0.556 44.583 45.100 0.064 0.000 0.936 54 G HN 0.489 8.897 8.290 0.197 0.000 0.513 55 L N 0.950 122.140 121.223 -0.056 0.000 2.326 55 L HA 0.815 nan 4.340 nan 0.000 0.278 55 L C -1.009 175.757 176.870 -0.173 0.000 1.092 55 L CA -0.391 54.450 54.840 0.002 0.000 0.810 55 L CB 0.801 42.838 42.059 -0.036 0.000 1.153 55 L HN 0.197 8.347 8.230 -0.132 0.000 0.439 56 F N 1.495 121.494 119.950 0.081 0.000 2.588 56 F HA 0.637 nan 4.527 nan 0.000 0.310 56 F C -1.940 173.933 175.800 0.122 0.000 1.082 56 F CA -1.179 56.866 58.000 0.075 0.000 0.929 56 F CB 4.570 43.598 39.000 0.047 0.000 1.254 56 F HN 0.508 9.025 8.300 0.361 0.000 0.455 57 L N 1.990 123.392 121.223 0.299 0.000 2.264 57 L HA 0.683 nan 4.340 nan 0.000 0.289 57 L C -1.895 175.143 176.870 0.281 0.000 1.044 57 L CA -0.757 54.256 54.840 0.288 0.000 0.807 57 L CB 1.274 43.492 42.059 0.265 0.000 1.192 57 L HN 0.718 9.103 8.230 0.260 0.000 0.425 58 I N 6.951 127.690 120.570 0.282 0.000 2.493 58 I HA 0.767 nan 4.170 nan 0.000 0.298 58 I C -1.827 174.404 176.117 0.190 0.000 0.998 58 I CA -0.919 60.443 61.300 0.103 0.000 1.137 58 I CB 1.879 39.930 38.000 0.086 0.000 1.310 58 I HN 0.846 9.277 8.210 0.367 0.000 0.445 59 Y N 2.092 122.455 120.300 0.105 0.000 2.764 59 Y HA 0.826 nan 4.550 nan 0.000 0.331 59 Y C -2.508 173.426 175.900 0.056 0.000 1.280 59 Y CA -2.104 56.007 58.100 0.018 0.000 1.065 59 Y CB 2.574 41.074 38.460 0.067 0.000 1.319 59 Y HN 0.404 8.429 8.280 -0.425 0.000 0.453 60 S N -1.766 114.004 115.700 0.116 0.000 2.714 60 S HA 0.222 nan 4.470 nan 0.000 0.284 60 S C -2.746 171.774 174.600 -0.134 0.000 1.019 60 S CA 0.654 58.911 58.200 0.095 0.000 0.856 60 S CB 2.109 65.380 63.200 0.118 0.000 1.075 60 S HN 0.177 8.335 8.310 -0.253 0.000 0.455 61 Q N 2.820 122.412 119.800 -0.346 0.000 2.379 61 Q HA 0.874 nan 4.340 nan 0.000 0.278 61 Q C -2.542 173.254 176.000 -0.340 0.000 1.068 61 Q CA -1.072 54.529 55.803 -0.337 0.000 0.816 61 Q CB 4.671 33.046 28.738 -0.605 0.000 1.387 61 Q HN 0.466 8.486 8.270 -0.416 0.000 0.413 62 V N -1.341 118.366 119.914 -0.346 0.000 2.841 62 V HA 0.462 nan 4.120 nan 0.000 0.310 62 V C -2.784 173.092 176.094 -0.364 0.000 1.090 62 V CA -2.245 59.785 62.300 -0.450 0.000 0.930 62 V CB 2.977 34.331 31.823 -0.781 0.000 1.014 62 V HN 0.433 8.485 8.190 -0.230 0.000 0.425 63 L N 2.454 123.475 121.223 -0.336 0.000 2.325 63 L HA 0.808 nan 4.340 nan 0.000 0.281 63 L C -1.964 174.760 176.870 -0.243 0.000 1.004 63 L CA -1.632 53.117 54.840 -0.151 0.000 0.823 63 L CB 2.721 44.781 42.059 0.002 0.000 1.236 63 L HN -0.006 8.022 8.230 -0.337 0.000 0.415 64 F N 6.754 126.753 119.950 0.082 0.000 2.422 64 F HA 0.720 nan 4.527 nan 0.000 0.333 64 F C -1.239 174.477 175.800 -0.141 0.000 1.095 64 F CA -0.865 57.171 58.000 0.060 0.000 1.038 64 F CB 2.722 41.874 39.000 0.253 0.000 1.156 64 F HN 0.616 8.986 8.300 0.310 0.116 0.483 65 K N 2.805 123.009 120.400 -0.327 0.000 2.498 65 K HA 0.670 nan 4.320 nan 0.000 0.254 65 K C -1.841 173.934 176.600 -1.375 0.000 0.933 65 K CA -1.436 54.273 56.287 -0.965 0.000 0.806 65 K CB 4.210 36.297 32.500 -0.689 0.000 1.301 65 K HN 0.590 8.640 8.250 -0.141 0.115 0.432 66 G N 2.902 110.449 108.800 -2.088 0.000 2.650 66 G HA2 0.313 nan 3.960 nan 0.000 0.310 66 G HA3 0.313 nan 3.960 nan 0.000 0.310 66 G C -3.145 170.999 174.900 -1.261 0.000 1.270 66 G CA 0.093 44.252 45.100 -1.568 0.000 0.810 66 G HN -0.047 6.872 8.290 -2.285 0.000 0.493 67 Q N -2.856 116.592 119.800 -0.586 0.000 2.507 67 Q HA 0.082 nan 4.340 nan 0.000 0.248 67 Q C -0.735 175.296 176.000 0.053 0.000 0.941 67 Q CA -0.912 54.758 55.803 -0.221 0.000 1.003 67 Q CB 2.764 31.383 28.738 -0.198 0.000 1.517 67 Q HN 0.071 8.174 8.270 -0.278 0.000 0.443 68 G N 2.613 111.515 108.800 0.170 0.000 2.814 68 G HA2 -0.335 nan 3.960 nan 0.000 0.677 68 G HA3 -0.335 nan 3.960 nan 0.000 0.677 68 G C -1.569 173.459 174.900 0.213 0.000 1.429 68 G CA -0.164 45.025 45.100 0.148 0.000 0.868 68 G HN -0.088 8.339 8.290 0.228 0.000 0.553 69 c N 0.894 119.578 118.600 0.139 0.000 3.169 69 c HA 0.404 nan 4.570 nan 0.000 0.232 69 c C -1.309 172.845 174.090 0.107 0.000 1.316 69 c CA -2.967 53.439 56.329 0.129 0.000 1.545 69 c CB -1.001 41.552 42.510 0.071 0.000 1.785 69 c HN 0.484 8.776 8.230 0.104 0.000 0.454 70 P HA -0.129 nan 4.420 nan 0.000 0.245 70 P C -0.982 176.345 177.300 0.044 0.000 1.670 70 P CA 0.128 63.271 63.100 0.072 0.000 1.146 70 P CB -2.111 29.637 31.700 0.080 0.000 1.954 71 S N 1.526 117.233 115.700 0.012 0.000 3.639 71 S HA -0.449 nan 4.470 nan 0.000 0.692 71 S C -1.027 173.533 174.600 -0.066 0.000 2.071 71 S CA 0.314 58.480 58.200 -0.056 0.000 2.168 71 S CB 0.331 63.504 63.200 -0.044 0.000 0.330 71 S HN 0.020 8.289 8.310 0.026 0.057 1.393 72 T N -1.337 113.130 114.554 -0.145 0.000 2.109 72 T HA -0.261 nan 4.350 nan 0.000 0.561 72 T C -0.709 173.958 174.700 -0.055 0.000 0.876 72 T CA 0.856 62.891 62.100 -0.108 0.000 2.982 72 T CB -0.805 68.046 68.868 -0.028 0.000 1.780 72 T HN 0.042 8.170 8.240 -0.186 0.000 0.436 73 H N 2.417 121.473 119.070 -0.023 0.000 2.975 73 H HA -0.048 nan 4.556 nan 0.000 0.303 73 H C -0.129 175.172 175.328 -0.045 0.000 1.023 73 H CA -0.601 55.417 56.048 -0.050 0.000 1.473 73 H CB 0.561 30.282 29.762 -0.069 0.000 1.498 73 H HN -0.124 7.990 8.280 -0.276 0.000 0.549 74 V N 5.380 125.344 119.914 0.084 0.000 2.530 74 V HA -0.020 nan 4.120 nan 0.000 0.282 74 V C -0.554 175.511 176.094 -0.049 0.000 1.048 74 V CA -0.278 62.050 62.300 0.046 0.000 0.997 74 V CB 0.487 32.404 31.823 0.157 0.000 0.987 74 V HN 0.404 8.646 8.190 0.087 0.000 0.477 75 L N 5.971 127.168 121.223 -0.043 0.000 2.282 75 L HA 0.249 nan 4.340 nan 0.000 0.288 75 L C -0.803 175.995 176.870 -0.120 0.000 1.033 75 L CA -0.951 53.840 54.840 -0.082 0.000 0.807 75 L CB 0.984 43.016 42.059 -0.045 0.000 1.209 75 L HN 0.091 8.314 8.230 -0.013 0.000 0.423 76 L N 5.186 126.283 121.223 -0.210 0.000 2.272 76 L HA 0.418 nan 4.340 nan 0.000 0.289 76 L C -1.195 175.575 176.870 -0.165 0.000 1.032 76 L CA -1.797 52.822 54.840 -0.370 0.000 0.810 76 L CB 0.652 42.288 42.059 -0.704 0.000 1.205 76 L HN 1.158 9.160 8.230 -0.198 0.109 0.422 77 T N 1.802 116.332 114.554 -0.040 0.000 2.908 77 T HA 0.706 nan 4.350 nan 0.000 0.290 77 T C -1.834 173.036 174.700 0.282 0.000 1.034 77 T CA -2.132 60.030 62.100 0.103 0.000 1.010 77 T CB 2.648 71.558 68.868 0.070 0.000 1.068 77 T HN 0.776 9.334 8.240 -0.050 -0.349 0.481 78 H N 2.334 121.481 119.070 0.129 0.000 3.017 78 H HA 0.481 nan 4.556 nan 0.000 0.340 78 H C -2.257 173.099 175.328 0.047 0.000 1.014 78 H CA -1.289 54.835 56.048 0.126 0.000 1.341 78 H CB 2.893 32.754 29.762 0.164 0.000 1.739 78 H HN 0.101 8.515 8.280 0.224 0.000 0.506 79 T N 2.401 116.974 114.554 0.032 0.000 2.909 79 T HA 0.685 nan 4.350 nan 0.000 0.299 79 T C -2.157 172.421 174.700 -0.203 0.000 1.073 79 T CA -1.825 60.190 62.100 -0.141 0.000 0.999 79 T CB 2.864 71.700 68.868 -0.053 0.000 1.098 79 T HN 0.821 9.175 8.240 0.189 0.000 0.477 80 I N 2.691 123.110 120.570 -0.251 0.000 2.354 80 I HA 0.484 nan 4.170 nan 0.000 0.286 80 I C -1.243 174.758 176.117 -0.194 0.000 1.007 80 I CA -1.095 60.053 61.300 -0.254 0.000 1.167 80 I CB 1.027 38.877 38.000 -0.250 0.000 1.320 80 I HN 0.377 8.444 8.210 -0.238 0.000 0.458 81 S N 7.630 123.239 115.700 -0.151 0.000 2.617 81 S HA 0.668 nan 4.470 nan 0.000 0.283 81 S C -1.922 172.608 174.600 -0.116 0.000 1.189 81 S CA -0.937 57.193 58.200 -0.116 0.000 1.036 81 S CB 1.751 64.907 63.200 -0.073 0.000 1.014 81 S HN 0.380 8.691 8.310 -0.151 -0.092 0.522 82 R N 2.515 122.949 120.500 -0.109 0.000 2.599 82 R HA 0.724 nan 4.340 nan 0.000 0.295 82 R C -1.862 174.402 176.300 -0.060 0.000 0.963 82 R CA -1.018 55.022 56.100 -0.099 0.000 0.883 82 R CB 2.903 33.130 30.300 -0.122 0.000 1.171 82 R HN 0.657 8.868 8.270 -0.098 0.000 0.450 83 I N 6.227 126.769 120.570 -0.048 0.000 2.537 83 I HA 0.272 nan 4.170 nan 0.000 0.276 83 I C -1.622 174.477 176.117 -0.029 0.000 1.063 83 I CA -1.243 60.038 61.300 -0.031 0.000 1.144 83 I CB 0.651 38.637 38.000 -0.023 0.000 1.252 83 I HN 0.746 8.924 8.210 -0.053 0.000 0.480 84 A N 6.346 129.152 122.820 -0.023 0.000 2.325 84 A HA 0.286 nan 4.320 nan 0.000 0.260 84 A C 1.024 178.601 177.584 -0.011 0.000 1.133 84 A CA 0.155 52.182 52.037 -0.016 0.000 0.801 84 A CB 0.422 19.419 19.000 -0.006 0.000 1.092 84 A HN 0.069 8.206 8.150 -0.021 0.000 0.504 85 V N -2.143 117.767 119.914 -0.006 0.000 0.675 85 V HA -0.429 nan 4.120 nan 0.000 0.092 85 V C 0.279 176.369 176.094 -0.006 0.000 1.025 85 V CA 2.660 64.959 62.300 -0.002 0.000 3.149 85 V CB -0.503 31.320 31.823 0.000 0.000 0.326 85 V HN 0.372 8.783 8.190 -0.005 -0.224 0.296 86 S N 0.438 116.135 115.700 -0.006 0.000 2.730 86 S HA 0.152 nan 4.470 nan 0.000 0.150 86 S C -1.748 172.849 174.600 -0.005 0.000 1.139 86 S CA -0.133 58.063 58.200 -0.006 0.000 1.155 86 S CB 0.435 63.633 63.200 -0.003 0.000 1.682 86 S HN 0.127 8.435 8.310 -0.005 0.000 0.452 87 Y N -3.201 117.095 120.300 -0.008 0.000 3.038 87 Y HA -0.487 nan 4.550 nan 0.000 0.140 87 Y C -1.921 173.976 175.900 -0.005 0.000 2.014 87 Y CA -0.014 58.082 58.100 -0.006 0.000 1.080 87 Y CB -3.058 35.400 38.460 -0.004 0.000 1.603 87 Y HN 0.300 8.574 8.280 -0.011 0.000 0.364 88 Q N 1.708 121.504 119.800 -0.006 0.000 3.060 88 Q HA 0.121 nan 4.340 nan 0.000 0.211 88 Q C -0.769 175.228 176.000 -0.005 0.000 1.164 88 Q CA -0.134 55.666 55.803 -0.004 0.000 0.373 88 Q CB 1.002 29.738 28.738 -0.003 0.000 5.666 88 Q HN 0.295 8.560 8.270 -0.009 0.000 0.318 89 T N 1.140 115.691 114.554 -0.005 0.000 2.882 89 T HA 0.118 nan 4.350 nan 0.000 0.287 89 T C -0.737 173.957 174.700 -0.011 0.000 0.992 89 T CA -0.546 61.550 62.100 -0.006 0.000 1.076 89 T CB 0.539 69.405 68.868 -0.003 0.000 0.961 89 T HN -0.247 7.990 8.240 -0.004 0.000 0.490 90 K N 6.215 126.607 120.400 -0.013 0.000 2.276 90 K HA 0.095 nan 4.320 nan 0.000 0.285 90 K C -0.786 175.801 176.600 -0.021 0.000 1.062 90 K CA -0.164 56.111 56.287 -0.020 0.000 0.918 90 K CB 0.554 33.044 32.500 -0.017 0.000 1.055 90 K HN 0.110 8.355 8.250 -0.010 0.000 0.477 91 V N 3.218 123.114 119.914 -0.030 0.000 2.656 91 V HA 0.402 nan 4.120 nan 0.000 0.307 91 V C -1.432 174.632 176.094 -0.050 0.000 1.051 91 V CA -2.246 60.038 62.300 -0.028 0.000 0.893 91 V CB 3.326 35.139 31.823 -0.016 0.000 0.999 91 V HN 0.403 8.570 8.190 -0.038 0.000 0.426 92 N N 5.381 124.056 118.700 -0.042 0.000 2.442 92 N HA 0.211 nan 4.740 nan 0.000 0.265 92 N C -0.313 175.155 175.510 -0.070 0.000 1.138 92 N CA 0.568 53.581 53.050 -0.061 0.000 0.956 92 N CB -0.379 38.087 38.487 -0.036 0.000 1.067 92 N HN 0.437 8.802 8.380 -0.024 0.000 0.474 93 L N 4.551 125.680 121.223 -0.156 0.000 2.168 93 L HA 0.016 nan 4.340 nan 0.000 0.203 93 L C -0.017 176.818 176.870 -0.059 0.000 1.078 93 L CA 2.139 56.833 54.840 -0.244 0.000 0.780 93 L CB 0.825 42.439 42.059 -0.741 0.000 0.939 93 L HN 0.850 8.969 8.230 -0.186 0.000 0.451 94 L N -4.674 116.494 121.223 -0.091 0.000 2.431 94 L HA 0.432 nan 4.340 nan 0.000 0.266 94 L C -1.982 174.841 176.870 -0.078 0.000 0.978 94 L CA -0.723 54.103 54.840 -0.022 0.000 0.822 94 L CB 3.658 45.699 42.059 -0.031 0.000 1.310 94 L HN -0.671 7.465 8.230 -0.157 0.000 0.409 95 S N 1.310 116.990 115.700 -0.033 0.000 2.566 95 S HA 0.676 nan 4.470 nan 0.000 0.273 95 S C -1.746 172.859 174.600 0.008 0.000 1.157 95 S CA -0.664 57.518 58.200 -0.030 0.000 0.938 95 S CB 1.181 64.376 63.200 -0.009 0.000 1.087 95 S HN 0.115 8.429 8.310 0.005 0.000 0.474 96 A N 7.389 130.226 122.820 0.029 0.000 2.455 96 A HA 0.565 nan 4.320 nan 0.000 0.300 96 A C -2.422 175.212 177.584 0.083 0.000 1.040 96 A CA -0.526 51.551 52.037 0.067 0.000 0.697 96 A CB 3.247 22.307 19.000 0.099 0.000 1.265 96 A HN 0.334 8.499 8.150 0.026 0.000 0.407 97 I N -0.034 120.567 120.570 0.053 0.000 2.693 97 I HA 0.600 nan 4.170 nan 0.000 0.303 97 I C -0.746 175.372 176.117 0.003 0.000 1.025 97 I CA -1.171 60.144 61.300 0.025 0.000 1.086 97 I CB 2.965 40.966 38.000 0.002 0.000 1.268 97 I HN 0.146 8.383 8.210 0.044 0.000 0.440 98 K N 2.619 122.990 120.400 -0.048 0.000 2.546 98 K HA 0.335 nan 4.320 nan 0.000 0.264 98 K C -2.148 174.352 176.600 -0.166 0.000 0.937 98 K CA -1.294 54.941 56.287 -0.086 0.000 0.833 98 K CB 4.496 36.959 32.500 -0.061 0.000 1.378 98 K HN 0.652 8.762 8.250 -0.074 0.096 0.432 99 S N 2.684 118.268 115.700 -0.192 0.000 2.530 99 S HA 0.466 nan 4.470 nan 0.000 0.322 99 S C -1.702 172.669 174.600 -0.382 0.000 1.085 99 S CA -2.395 55.649 58.200 -0.261 0.000 1.096 99 S CB 0.727 63.801 63.200 -0.210 0.000 0.988 99 S HN 0.017 8.230 8.310 -0.161 0.000 0.466 100 P HA 0.026 nan 4.420 nan 0.000 0.224 100 P C -1.171 175.656 177.300 -0.789 0.000 1.157 100 P CA 0.531 63.069 63.100 -0.937 0.000 0.799 100 P CB 0.543 31.038 31.700 -2.009 0.000 0.809 101 c N -0.845 117.394 118.600 -0.602 0.000 2.369 101 c HA 0.299 nan 4.570 nan 0.000 0.322 101 c C -0.387 173.364 174.090 -0.565 0.000 1.258 101 c CA -0.239 55.828 56.329 -0.437 0.000 1.487 101 c CB 1.235 43.605 42.510 -0.232 0.000 2.165 101 c HN 0.131 8.031 8.230 -0.551 0.000 0.483 102 Q N 3.588 123.098 119.800 -0.484 0.000 2.481 102 Q HA -0.020 nan 4.340 nan 0.000 0.219 102 Q C -0.670 175.099 176.000 -0.385 0.000 0.920 102 Q CA 0.715 56.171 55.803 -0.579 0.000 0.915 102 Q CB 0.604 29.165 28.738 -0.294 0.000 1.057 102 Q HN 0.548 8.623 8.270 -0.326 0.000 0.581 103 R N -0.508 119.915 120.500 -0.129 0.000 2.527 103 R HA 0.187 nan 4.340 nan 0.000 0.236 103 R C -0.709 175.670 176.300 0.133 0.000 1.257 103 R CA 0.236 56.354 56.100 0.030 0.000 1.088 103 R CB 0.446 30.744 30.300 -0.003 0.000 1.396 103 R HN -0.150 8.027 8.270 -0.154 0.000 0.571 104 E N -5.373 114.881 120.200 0.090 0.000 1.293 104 E HA -0.109 nan 4.350 nan 0.000 0.198 104 E C -0.679 175.947 176.600 0.043 0.000 0.823 104 E CA 0.145 56.590 56.400 0.075 0.000 0.951 104 E CB -0.761 28.992 29.700 0.090 0.000 4.414 104 E HN 0.354 8.751 8.360 0.061 0.000 0.603 105 T N -0.267 114.311 114.554 0.040 0.000 2.540 105 T HA -0.118 nan 4.350 nan 0.000 0.212 105 T C -1.391 173.320 174.700 0.018 0.000 1.008 105 T CA -0.510 61.605 62.100 0.024 0.000 1.178 105 T CB -0.656 68.224 68.868 0.020 0.000 1.005 105 T HN -0.143 8.128 8.240 0.052 0.000 0.432 106 P HA 0.378 nan 4.420 nan 0.000 0.269 106 P C -0.264 177.042 177.300 0.009 0.000 1.215 106 P CA 1.028 64.133 63.100 0.009 0.000 0.780 106 P CB -0.180 31.524 31.700 0.005 0.000 0.898 107 E N -0.423 119.782 120.200 0.009 0.000 7.535 107 E HA -0.264 nan 4.350 nan 0.000 0.448 107 E C -1.270 175.337 176.600 0.010 0.000 0.360 107 E CA -0.138 56.268 56.400 0.009 0.000 0.661 107 E CB -0.496 29.208 29.700 0.007 0.000 0.961 107 E HN 0.525 8.890 8.360 0.009 0.000 0.270 108 G N -1.268 107.539 108.800 0.011 0.000 2.236 108 G HA2 -0.095 nan 3.960 nan 0.000 0.231 108 G HA3 -0.095 nan 3.960 nan 0.000 0.231 108 G C -1.457 173.451 174.900 0.014 0.000 1.334 108 G CA -0.247 44.860 45.100 0.012 0.000 1.137 108 G HN 0.052 8.348 8.290 0.010 0.000 0.482 109 A N 1.855 124.685 122.820 0.016 0.000 2.495 109 A HA 0.302 nan 4.320 nan 0.000 0.260 109 A C -0.791 176.806 177.584 0.021 0.000 1.608 109 A CA 0.159 52.207 52.037 0.018 0.000 0.834 109 A CB 0.358 19.369 19.000 0.019 0.000 1.526 109 A HN 0.452 8.612 8.150 0.016 0.000 0.578 110 E N -3.632 116.583 120.200 0.024 0.000 2.374 110 E HA -0.019 nan 4.350 nan 0.000 0.281 110 E C -1.969 174.648 176.600 0.030 0.000 1.170 110 E CA -0.587 55.831 56.400 0.029 0.000 0.919 110 E CB 0.974 30.689 29.700 0.025 0.000 1.218 110 E HN -0.264 8.111 8.360 0.023 0.000 0.425 111 A N -2.352 120.491 122.820 0.038 0.000 3.031 111 A HA -0.241 nan 4.320 nan 0.000 0.244 111 A C -1.286 176.312 177.584 0.023 0.000 1.341 111 A CA 0.192 52.245 52.037 0.027 0.000 0.943 111 A CB -1.336 17.669 19.000 0.009 0.000 1.122 111 A HN 0.301 8.477 8.150 0.043 0.000 0.760 112 K N -0.804 119.626 120.400 0.050 0.000 2.361 112 K HA 0.010 nan 4.320 nan 0.000 0.283 112 K C -1.735 174.904 176.600 0.066 0.000 1.078 112 K CA -2.585 53.738 56.287 0.060 0.000 1.041 112 K CB -1.314 31.232 32.500 0.076 0.000 0.932 112 K HN -0.200 8.037 8.250 0.058 0.048 0.462 113 P HA -0.056 nan 4.420 nan 0.000 0.265 113 P C -1.572 175.709 177.300 -0.032 0.000 1.193 113 P CA -0.215 62.802 63.100 -0.139 0.000 0.765 113 P CB 0.230 31.845 31.700 -0.143 0.000 0.823 114 W N 1.074 122.243 121.300 -0.219 0.000 2.761 114 W HA 0.329 nan 4.660 nan 0.000 0.340 114 W C -2.933 173.405 176.519 -0.302 0.000 1.072 114 W CA -1.864 55.394 57.345 -0.145 0.000 1.215 114 W CB 1.565 30.950 29.460 -0.124 0.000 1.420 114 W HN -0.284 7.426 8.180 -0.783 0.000 0.519 115 Y N 0.108 120.612 120.300 0.340 0.000 2.391 115 Y HA 0.229 nan 4.550 nan 0.000 0.341 115 Y C -0.873 175.223 175.900 0.325 0.000 0.965 115 Y CA -1.208 57.039 58.100 0.246 0.000 1.067 115 Y CB 2.924 41.447 38.460 0.106 0.000 1.199 115 Y HN -0.030 8.585 8.280 0.558 0.000 0.450 116 E N 3.398 123.906 120.200 0.512 0.000 2.373 116 E HA 0.449 nan 4.350 nan 0.000 0.251 116 E C -2.475 174.356 176.600 0.386 0.000 0.923 116 E CA -3.081 53.553 56.400 0.389 0.000 0.798 116 E CB 2.791 32.690 29.700 0.331 0.000 1.303 116 E HN 0.491 9.061 8.360 0.525 0.105 0.412 117 P HA 0.726 nan 4.420 nan 0.000 0.284 117 P C -1.658 175.785 177.300 0.240 0.000 1.258 117 P CA -0.973 62.258 63.100 0.218 0.000 0.824 117 P CB 1.637 33.440 31.700 0.172 0.000 1.038 118 I N -0.710 119.996 120.570 0.228 0.000 2.569 118 I HA 0.174 nan 4.170 nan 0.000 0.290 118 I C -2.310 174.008 176.117 0.336 0.000 1.088 118 I CA -0.633 60.845 61.300 0.297 0.000 1.047 118 I CB 4.664 42.895 38.000 0.386 0.000 1.237 118 I HN -0.034 8.262 8.210 0.143 0.000 0.421 119 Y N 7.471 127.896 120.300 0.210 0.000 2.391 119 Y HA 0.664 nan 4.550 nan 0.000 0.341 119 Y C -2.098 173.911 175.900 0.182 0.000 0.965 119 Y CA -1.450 56.769 58.100 0.198 0.000 1.067 119 Y CB 2.286 40.843 38.460 0.162 0.000 1.199 119 Y HN -0.008 8.497 8.280 0.376 0.000 0.450 120 L N 7.380 128.423 121.223 -0.300 0.000 2.381 120 L HA 0.408 nan 4.340 nan 0.000 0.268 120 L C -1.957 174.792 176.870 -0.202 0.000 0.997 120 L CA -1.697 53.052 54.840 -0.152 0.000 0.818 120 L CB 4.168 46.073 42.059 -0.256 0.000 1.310 120 L HN 0.801 8.662 8.230 -0.614 0.000 0.416 121 G N -0.603 108.261 108.800 0.106 0.000 2.768 121 G HA2 0.404 nan 3.960 nan 0.000 0.297 121 G HA3 0.404 nan 3.960 nan 0.000 0.297 121 G C -2.030 173.052 174.900 0.303 0.000 1.430 121 G CA 0.337 45.591 45.100 0.255 0.000 1.030 121 G HN -0.293 8.094 8.290 0.162 0.000 0.553 122 G N -1.341 107.683 108.800 0.372 0.000 2.601 122 G HA2 0.033 nan 3.960 nan 0.000 0.291 122 G HA3 0.033 nan 3.960 nan 0.000 0.291 122 G C -3.064 172.003 174.900 0.277 0.000 1.456 122 G CA 0.467 45.755 45.100 0.313 0.000 0.804 122 G HN 0.156 8.683 8.290 0.394 0.000 0.499 123 V N 1.331 121.199 119.914 -0.076 0.000 2.383 123 V HA 0.595 nan 4.120 nan 0.000 0.275 123 V C -0.788 175.080 176.094 -0.377 0.000 1.036 123 V CA -0.118 62.148 62.300 -0.058 0.000 0.889 123 V CB 0.041 31.829 31.823 -0.058 0.000 0.985 123 V HN 0.190 8.266 8.190 -0.190 0.000 0.459 124 F N 6.947 126.958 119.950 0.101 0.000 2.629 124 F HA 0.356 nan 4.527 nan 0.000 0.316 124 F C -1.624 174.246 175.800 0.116 0.000 1.081 124 F CA -1.587 56.467 58.000 0.091 0.000 0.954 124 F CB 4.686 43.732 39.000 0.077 0.000 1.337 124 F HN 0.526 9.051 8.300 0.375 0.000 0.474 125 Q N 1.675 121.643 119.800 0.281 0.000 2.331 125 Q HA 0.477 nan 4.340 nan 0.000 0.257 125 Q C -1.262 174.864 176.000 0.210 0.000 0.957 125 Q CA -0.584 55.341 55.803 0.204 0.000 0.923 125 Q CB 0.071 28.886 28.738 0.128 0.000 1.212 125 Q HN 0.176 8.624 8.270 0.296 0.000 0.443 126 L N 8.605 129.972 121.223 0.240 0.000 2.346 126 L HA 0.420 nan 4.340 nan 0.000 0.276 126 L C -1.184 175.764 176.870 0.129 0.000 1.006 126 L CA -1.082 53.849 54.840 0.151 0.000 0.817 126 L CB 2.709 44.806 42.059 0.064 0.000 1.272 126 L HN 1.063 9.374 8.230 0.319 0.111 0.421 127 E N 1.691 121.931 120.200 0.065 0.000 2.283 127 E HA 0.141 nan 4.350 nan 0.000 0.271 127 E C -1.125 175.493 176.600 0.031 0.000 1.031 127 E CA -1.368 55.065 56.400 0.054 0.000 0.868 127 E CB 2.265 31.986 29.700 0.036 0.000 1.094 127 E HN 0.064 8.765 8.360 0.041 -0.317 0.401 128 K N 2.666 123.089 120.400 0.038 0.000 2.491 128 K HA -0.486 nan 4.320 nan 0.000 0.279 128 K C 0.787 177.386 176.600 -0.002 0.000 1.026 128 K CA 1.591 57.891 56.287 0.022 0.000 1.070 128 K CB -0.252 32.265 32.500 0.028 0.000 0.887 128 K HN 0.437 8.715 8.250 0.047 0.000 0.481 129 G N 6.749 115.536 108.800 -0.022 0.000 2.195 129 G HA2 -0.478 nan 3.960 nan 0.000 0.246 129 G HA3 -0.478 nan 3.960 nan 0.000 0.246 129 G C -0.734 174.142 174.900 -0.041 0.000 0.984 129 G CA -0.312 44.772 45.100 -0.028 0.000 0.633 129 G HN 1.054 9.217 8.290 -0.032 0.108 0.525 130 D N 2.035 122.403 120.400 -0.052 0.000 2.400 130 D HA -0.044 nan 4.640 nan 0.000 0.238 130 D C -1.030 175.220 176.300 -0.082 0.000 1.157 130 D CA 1.557 55.520 54.000 -0.061 0.000 0.889 130 D CB 0.570 41.328 40.800 -0.069 0.000 1.199 130 D HN -0.468 7.808 8.370 -0.050 0.064 0.436 131 R N -0.956 119.505 120.500 -0.066 0.000 2.534 131 R HA 0.826 nan 4.340 nan 0.000 0.301 131 R C -1.054 175.214 176.300 -0.053 0.000 0.961 131 R CA -0.974 55.092 56.100 -0.057 0.000 0.871 131 R CB 3.056 33.339 30.300 -0.029 0.000 1.170 131 R HN 0.081 8.319 8.270 -0.053 0.000 0.446 132 L N 2.906 124.108 121.223 -0.035 0.000 2.325 132 L HA 0.735 nan 4.340 nan 0.000 0.278 132 L C -1.269 175.657 176.870 0.093 0.000 1.023 132 L CA -0.987 53.864 54.840 0.019 0.000 0.811 132 L CB 2.191 44.288 42.059 0.063 0.000 1.249 132 L HN 0.820 9.022 8.230 -0.046 0.000 0.431 133 S N 1.967 117.661 115.700 -0.010 0.000 2.536 133 S HA 0.353 nan 4.470 nan 0.000 0.287 133 S C -2.135 172.253 174.600 -0.354 0.000 1.101 133 S CA -0.942 57.205 58.200 -0.088 0.000 0.950 133 S CB 3.241 66.423 63.200 -0.030 0.000 1.056 133 S HN 0.491 8.769 8.310 -0.054 0.000 0.481 134 A N 3.541 126.020 122.820 -0.567 0.000 2.291 134 A HA 0.626 nan 4.320 nan 0.000 0.311 134 A C -1.726 175.882 177.584 0.041 0.000 1.224 134 A CA -1.188 50.523 52.037 -0.542 0.000 0.821 134 A CB 1.431 19.668 19.000 -1.271 0.000 1.172 134 A HN 0.412 8.366 8.150 -0.326 0.000 0.494 135 E N 3.842 124.087 120.200 0.075 0.000 2.359 135 E HA 0.620 nan 4.350 nan 0.000 0.266 135 E C -1.738 174.957 176.600 0.159 0.000 0.920 135 E CA -1.592 54.865 56.400 0.094 0.000 0.788 135 E CB 3.866 33.593 29.700 0.045 0.000 1.279 135 E HN 0.893 9.167 8.360 0.036 0.108 0.438 136 I N -5.006 115.625 120.570 0.102 0.000 2.802 136 I HA 0.498 nan 4.170 nan 0.000 0.298 136 I C -0.743 175.448 176.117 0.124 0.000 1.176 136 I CA -1.665 59.736 61.300 0.168 0.000 1.025 136 I CB 3.795 41.897 38.000 0.169 0.000 1.243 136 I HN -0.004 8.235 8.210 0.049 0.000 0.424 137 N N 2.278 121.063 118.700 0.141 0.000 2.446 137 N HA -0.177 nan 4.740 nan 0.000 0.179 137 N C 0.448 175.995 175.510 0.062 0.000 1.054 137 N CA 1.148 54.241 53.050 0.072 0.000 0.905 137 N CB 0.703 39.216 38.487 0.044 0.000 0.973 137 N HN -0.038 8.453 8.380 0.185 0.000 0.448 138 R N -0.308 120.282 120.500 0.150 0.000 2.724 138 R HA 0.511 nan 4.340 nan 0.000 0.284 138 R C -1.420 174.979 176.300 0.166 0.000 1.481 138 R CA -3.747 52.423 56.100 0.118 0.000 1.652 138 R CB -0.860 29.532 30.300 0.153 0.000 1.175 138 R HN 0.055 8.441 8.270 0.266 0.044 0.613 139 P HA -0.039 nan 4.420 nan 0.000 0.230 139 P C -0.298 176.952 177.300 -0.083 0.000 1.158 139 P CA 1.644 64.723 63.100 -0.034 0.000 0.769 139 P CB -0.270 31.398 31.700 -0.052 0.000 0.807 140 D N -3.289 117.038 120.400 -0.121 0.000 2.317 140 D HA -0.203 nan 4.640 nan 0.000 0.211 140 D C 0.045 176.270 176.300 -0.124 0.000 0.966 140 D CA 1.704 55.592 54.000 -0.187 0.000 0.876 140 D CB -0.798 39.838 40.800 -0.273 0.000 0.927 140 D HN 0.372 8.603 8.370 -0.131 0.060 0.519 141 Y N -2.141 118.169 120.300 0.017 0.000 2.449 141 Y HA 0.017 nan 4.550 nan 0.000 0.254 141 Y C -0.586 175.269 175.900 -0.075 0.000 1.140 141 Y CA -1.189 56.926 58.100 0.025 0.000 1.272 141 Y CB 1.423 40.058 38.460 0.291 0.000 1.114 141 Y HN -0.610 7.584 8.280 0.116 0.155 0.525 142 L N 0.712 121.903 121.223 -0.054 0.000 2.559 142 L HA -0.242 nan 4.340 nan 0.000 0.274 142 L C -0.400 176.161 176.870 -0.514 0.000 1.205 142 L CA 1.154 55.777 54.840 -0.362 0.000 0.907 142 L CB 0.178 41.972 42.059 -0.441 0.000 1.153 142 L HN -0.983 7.043 8.230 -0.046 0.176 0.490 143 D N 6.753 126.915 120.400 -0.396 0.000 2.477 143 D HA 0.148 nan 4.640 nan 0.000 0.239 143 D C -1.212 174.994 176.300 -0.157 0.000 1.102 143 D CA -1.326 52.496 54.000 -0.296 0.000 0.901 143 D CB 0.157 40.899 40.800 -0.097 0.000 1.026 143 D HN 0.501 8.662 8.370 -0.349 0.000 0.515 144 F N 0.297 120.223 119.950 -0.040 0.000 2.683 144 F HA 0.353 nan 4.527 nan 0.000 0.306 144 F C -0.356 175.447 175.800 0.006 0.000 1.102 144 F CA -2.917 55.071 58.000 -0.020 0.000 1.244 144 F CB -0.845 38.123 39.000 -0.054 0.000 1.029 144 F HN -0.577 7.249 8.300 -0.789 0.000 0.545 145 A N -0.225 122.818 122.820 0.372 0.000 2.076 145 A HA -0.207 nan 4.320 nan 0.000 0.220 145 A C -0.363 177.324 177.584 0.171 0.000 1.160 145 A CA 2.027 54.227 52.037 0.271 0.000 0.653 145 A CB -0.107 18.983 19.000 0.151 0.000 0.801 145 A HN -0.636 7.713 8.150 0.164 -0.101 0.455 146 E N -2.806 117.488 120.200 0.157 0.000 2.359 146 E HA 0.225 nan 4.350 nan 0.000 0.266 146 E C -1.616 175.065 176.600 0.135 0.000 0.920 146 E CA -2.022 54.448 56.400 0.118 0.000 0.788 146 E CB 2.801 32.554 29.700 0.089 0.000 1.279 146 E HN -0.367 8.064 8.360 0.170 0.031 0.438 147 S N 0.185 115.954 115.700 0.115 0.000 2.576 147 S HA -0.049 nan 4.470 nan 0.000 0.276 147 S C 0.839 175.537 174.600 0.163 0.000 1.339 147 S CA 1.709 59.989 58.200 0.134 0.000 1.039 147 S CB 0.031 63.291 63.200 0.100 0.000 0.902 147 S HN 0.333 8.699 8.310 0.093 0.000 0.516 148 G N 3.504 112.440 108.800 0.226 0.000 2.179 148 G HA2 -0.401 nan 3.960 nan 0.000 0.260 148 G HA3 -0.401 nan 3.960 nan 0.000 0.260 148 G C 0.044 175.188 174.900 0.407 0.000 0.977 148 G CA 0.668 45.947 45.100 0.298 0.000 0.641 148 G HN 0.626 9.059 8.290 0.239 0.000 0.533 149 Q N -1.378 118.600 119.800 0.297 0.000 2.187 149 Q HA -0.108 nan 4.340 nan 0.000 0.199 149 Q C -0.451 175.646 176.000 0.162 0.000 0.957 149 Q CA 1.449 57.385 55.803 0.222 0.000 0.857 149 Q CB 0.858 29.687 28.738 0.152 0.000 0.929 149 Q HN -0.355 7.983 8.270 0.254 0.084 0.453 150 V N -2.825 117.226 119.914 0.228 0.000 2.577 150 V HA 0.360 nan 4.120 nan 0.000 0.303 150 V C -1.952 174.393 176.094 0.418 0.000 1.042 150 V CA -1.264 61.130 62.300 0.156 0.000 0.872 150 V CB 1.488 33.377 31.823 0.109 0.000 0.998 150 V HN -0.644 7.734 8.190 0.312 0.000 0.423 151 Y N 0.898 121.446 120.300 0.413 0.000 2.677 151 Y HA 0.847 nan 4.550 nan 0.000 0.334 151 Y C -3.196 172.720 175.900 0.028 0.000 1.196 151 Y CA -2.107 56.129 58.100 0.227 0.000 1.059 151 Y CB 2.700 41.202 38.460 0.069 0.000 1.315 151 Y HN 0.565 8.824 8.280 -0.035 0.000 0.455 152 F N -0.155 119.555 119.950 -0.401 0.000 2.635 152 F HA 0.513 nan 4.527 nan 0.000 0.314 152 F C -2.646 172.745 175.800 -0.682 0.000 1.119 152 F CA -1.178 56.411 58.000 -0.685 0.000 1.000 152 F CB 3.842 41.905 39.000 -1.562 0.000 1.278 152 F HN 0.162 8.293 8.300 -0.281 0.000 0.446 153 G N 3.636 111.775 108.800 -1.103 0.000 2.559 153 G HA2 0.780 nan 3.960 nan 0.000 0.291 153 G HA3 0.780 nan 3.960 nan 0.000 0.291 153 G C -3.507 170.716 174.900 -1.128 0.000 1.424 153 G CA -0.048 44.377 45.100 -1.125 0.000 0.786 153 G HN -0.085 7.626 8.290 -0.964 0.000 0.485 154 I N -5.906 114.310 120.570 -0.591 0.000 3.006 154 I HA 1.058 nan 4.170 nan 0.000 0.306 154 I C -2.855 173.290 176.117 0.046 0.000 1.250 154 I CA -2.047 59.102 61.300 -0.251 0.000 0.996 154 I CB 4.345 42.192 38.000 -0.255 0.000 1.261 154 I HN 0.735 8.586 8.210 -0.430 0.100 0.442 155 I N 1.240 121.947 120.570 0.228 0.000 2.656 155 I HA 0.615 nan 4.170 nan 0.000 0.292 155 I C -2.444 173.763 176.117 0.151 0.000 1.144 155 I CA -1.957 59.467 61.300 0.207 0.000 1.038 155 I CB 4.570 42.660 38.000 0.150 0.000 1.244 155 I HN 0.286 8.659 8.210 0.271 0.000 0.420 156 A N 7.462 130.238 122.820 -0.072 0.000 2.409 156 A HA 0.535 nan 4.320 nan 0.000 0.262 156 A C -1.807 175.576 177.584 -0.336 0.000 1.113 156 A CA -0.316 51.301 52.037 -0.700 0.000 0.790 156 A CB 0.288 18.896 19.000 -0.653 0.000 1.046 156 A HN 0.179 8.365 8.150 0.059 0.000 0.496 157 L N 0.000 121.018 121.223 -0.342 0.000 2.949 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L CA 0.000 54.742 54.840 -0.164 0.000 0.813 157 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 157 L HN 0.000 7.927 8.230 -0.505 0.000 0.502