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 3i3f_1_C DATA FIRST_RESID 14 DATA SEQUENCE TPTFLVCPDV VKFENVGQIA VVNGMVYLGG SVGIDKSGTL HKGLEEQTRQ DATA SEQUENCE TFDNIRKCLE YANSGLDYIV SLNIFLSTSL SDSEEARFNE LYREVFCVPA DATA SEQUENCE TRPCRCCVRA QLQEGLLVEV VNVVAAQK 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.702 174.700 0.003 0.000 1.109 14 T CA 0.000 62.114 62.100 0.024 0.000 1.349 14 T CB 0.000 68.898 68.868 0.050 0.000 0.612 15 P HA 0.333 nan 4.420 nan 0.000 0.266 15 P C -0.457 176.704 177.300 -0.232 0.000 1.195 15 P CA -0.163 62.830 63.100 -0.179 0.000 0.768 15 P CB 0.208 31.729 31.700 -0.300 0.000 0.838 16 T N 3.422 117.820 114.554 -0.260 0.000 2.749 16 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 16 T C -0.171 174.341 174.700 -0.314 0.000 0.936 16 T CA 0.062 62.065 62.100 -0.162 0.000 1.060 16 T CB -0.287 68.533 68.868 -0.080 0.000 0.904 16 T HN 0.108 nan 8.240 nan 0.000 0.500 17 F N 3.122 123.098 119.950 0.043 0.000 2.420 17 F HA 0.578 5.105 4.527 -0.000 0.000 0.342 17 F C 0.242 176.086 175.800 0.073 0.000 1.113 17 F CA -1.042 56.992 58.000 0.057 0.000 1.059 17 F CB 0.969 39.996 39.000 0.045 0.000 1.128 17 F HN 0.242 nan 8.300 nan 0.000 0.475 18 L N 3.209 124.589 121.223 0.262 0.000 2.323 18 L HA 0.815 5.155 4.340 -0.000 0.000 0.265 18 L C -1.101 175.908 176.870 0.231 0.000 1.012 18 L CA -1.252 53.741 54.840 0.255 0.000 0.820 18 L CB 2.243 44.468 42.059 0.277 0.000 1.334 18 L HN 0.191 nan 8.230 nan 0.000 0.427 19 V N 0.616 120.646 119.914 0.193 0.000 2.482 19 V HA 0.161 4.281 4.120 -0.000 0.000 0.295 19 V C -0.331 175.615 176.094 -0.246 0.000 1.026 19 V CA -0.704 61.605 62.300 0.015 0.000 0.856 19 V CB 1.790 33.606 31.823 -0.011 0.000 1.001 19 V HN 0.915 nan 8.190 nan 0.000 0.424 20 C N 8.446 127.471 119.300 -0.458 0.000 2.627 20 C HA 0.294 4.754 4.460 -0.000 0.000 0.404 20 C C -0.357 174.325 174.990 -0.513 0.000 1.340 20 C CA -0.935 57.512 59.018 -0.952 0.000 1.758 20 C CB 0.403 27.809 27.740 -0.557 0.000 2.501 20 C HN 0.813 nan 8.230 nan 0.000 0.588 21 P HA -0.046 nan 4.420 nan 0.000 0.222 21 P C 0.639 177.835 177.300 -0.173 0.000 1.147 21 P CA 1.422 64.384 63.100 -0.231 0.000 0.790 21 P CB 0.017 31.624 31.700 -0.154 0.000 0.780 22 D N -1.303 118.987 120.400 -0.183 0.000 2.328 22 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 22 D C 0.175 176.411 176.300 -0.107 0.000 1.072 22 D CA 0.386 54.318 54.000 -0.114 0.000 0.850 22 D CB 0.564 41.315 40.800 -0.081 0.000 0.922 22 D HN 0.060 nan 8.370 nan 0.000 0.516 23 V N 0.991 120.818 119.914 -0.145 0.000 2.656 23 V HA 0.169 4.289 4.120 -0.000 0.000 0.307 23 V C 0.341 176.320 176.094 -0.192 0.000 1.051 23 V CA -1.112 61.105 62.300 -0.137 0.000 0.893 23 V CB 2.848 34.599 31.823 -0.120 0.000 0.999 23 V HN -0.184 nan 8.190 nan 0.000 0.426 24 V N 4.054 123.832 119.914 -0.226 0.000 2.814 24 V HA 0.185 4.305 4.120 -0.000 0.000 0.307 24 V C 0.107 175.873 176.094 -0.547 0.000 1.089 24 V CA 0.521 62.607 62.300 -0.357 0.000 1.212 24 V CB 1.212 32.803 31.823 -0.388 0.000 0.912 24 V HN 0.940 nan 8.190 nan 0.000 0.497 25 K N 6.353 126.458 120.400 -0.492 0.000 2.323 25 K HA 0.519 4.839 4.320 -0.000 0.000 0.259 25 K C -1.315 175.043 176.600 -0.404 0.000 0.947 25 K CA -0.352 55.683 56.287 -0.420 0.000 0.819 25 K CB 0.978 33.362 32.500 -0.193 0.000 1.109 25 K HN 0.419 nan 8.250 nan 0.000 0.429 26 F N 2.368 122.311 119.950 -0.011 0.000 2.399 26 F HA 0.295 4.822 4.527 -0.000 0.000 0.334 26 F C 1.826 177.614 175.800 -0.020 0.000 1.097 26 F CA -0.848 57.143 58.000 -0.015 0.000 1.076 26 F CB 1.469 40.462 39.000 -0.011 0.000 1.162 26 F HN 0.786 nan 8.300 nan 0.000 0.495 27 E N 1.517 121.817 120.200 0.166 0.000 2.097 27 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 27 E C 1.035 177.664 176.600 0.049 0.000 1.000 27 E CA 1.835 58.278 56.400 0.071 0.000 0.804 27 E CB 0.064 29.794 29.700 0.049 0.000 0.740 27 E HN 0.581 nan 8.360 nan 0.000 0.454 28 N N -0.235 118.503 118.700 0.063 0.000 2.398 28 N HA 0.037 4.777 4.740 -0.000 0.000 0.188 28 N C -0.828 174.701 175.510 0.031 0.000 1.122 28 N CA 0.260 53.325 53.050 0.025 0.000 0.866 28 N CB 1.303 39.795 38.487 0.008 0.000 0.970 28 N HN -0.043 nan 8.380 nan 0.000 0.462 29 V N 0.382 120.344 119.914 0.079 0.000 2.443 29 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 29 V C 0.629 176.769 176.094 0.076 0.000 1.021 29 V CA -1.376 60.987 62.300 0.104 0.000 0.848 29 V CB 1.333 33.292 31.823 0.226 0.000 0.998 29 V HN 0.076 nan 8.190 nan 0.000 0.424 30 G N 2.367 111.186 108.800 0.032 0.000 2.313 30 G HA2 0.184 4.144 3.960 -0.000 0.000 0.250 30 G HA3 0.184 4.144 3.960 -0.000 0.000 0.250 30 G C 0.428 175.427 174.900 0.165 0.000 1.281 30 G CA 0.063 45.195 45.100 0.053 0.000 0.917 30 G HN 0.801 nan 8.290 nan 0.000 0.501 31 Q N 1.580 121.474 119.800 0.157 0.000 2.089 31 Q HA 0.135 4.475 4.340 -0.000 0.000 0.195 31 Q C 0.369 176.477 176.000 0.180 0.000 0.963 31 Q CA 0.797 56.678 55.803 0.131 0.000 0.834 31 Q CB 0.074 28.843 28.738 0.052 0.000 0.906 31 Q HN 0.637 nan 8.270 nan 0.000 0.452 32 I N 0.225 120.934 120.570 0.232 0.000 2.607 32 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 32 I C -1.271 174.971 176.117 0.210 0.000 1.129 32 I CA -0.911 60.517 61.300 0.213 0.000 1.042 32 I CB 2.267 40.382 38.000 0.192 0.000 1.242 32 I HN -0.024 nan 8.210 nan 0.000 0.421 33 A N 5.718 128.604 122.820 0.111 0.000 2.356 33 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 33 A C -1.060 176.499 177.584 -0.042 0.000 1.075 33 A CA -0.573 51.360 52.037 -0.173 0.000 0.746 33 A CB 1.648 20.441 19.000 -0.345 0.000 1.221 33 A HN 0.410 nan 8.150 nan 0.000 0.443 34 V N 2.346 122.190 119.914 -0.116 0.000 2.384 34 V HA 0.656 4.776 4.120 -0.000 0.000 0.287 34 V C -0.538 175.523 176.094 -0.054 0.000 1.020 34 V CA -0.522 61.762 62.300 -0.027 0.000 0.850 34 V CB 1.319 33.126 31.823 -0.028 0.000 0.987 34 V HN 0.944 nan 8.190 nan 0.000 0.436 35 V N 5.428 125.356 119.914 0.024 0.000 2.610 35 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 35 V C 0.127 176.252 176.094 0.051 0.000 1.067 35 V CA -0.441 61.865 62.300 0.009 0.000 0.894 35 V CB 1.453 33.263 31.823 -0.022 0.000 1.015 35 V HN 1.006 nan 8.190 nan 0.000 0.432 36 N N 4.935 123.649 118.700 0.023 0.000 2.705 36 N HA -0.166 4.574 4.740 -0.000 0.000 0.255 36 N C 1.005 176.538 175.510 0.038 0.000 1.008 36 N CA 1.979 55.046 53.050 0.028 0.000 0.742 36 N CB -1.060 37.446 38.487 0.031 0.000 0.906 36 N HN 2.224 nan 8.380 nan 0.000 0.541 37 G N -1.610 107.210 108.800 0.033 0.000 2.155 37 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 37 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 37 G C 0.030 174.958 174.900 0.046 0.000 0.983 37 G CA 0.878 45.999 45.100 0.036 0.000 0.676 37 G HN 0.422 nan 8.290 nan 0.000 0.528 38 M N -0.043 119.593 119.600 0.060 0.000 2.528 38 M HA 0.648 5.128 4.480 -0.000 0.000 0.321 38 M C -0.077 176.261 176.300 0.063 0.000 1.153 38 M CA -1.007 54.317 55.300 0.040 0.000 0.951 38 M CB 1.988 34.620 32.600 0.053 0.000 1.705 38 M HN -0.030 nan 8.290 nan 0.000 0.451 39 V N 2.888 122.793 119.914 -0.015 0.000 2.448 39 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 39 V C -1.201 174.859 176.094 -0.056 0.000 1.025 39 V CA -0.682 61.641 62.300 0.039 0.000 0.859 39 V CB 1.487 33.336 31.823 0.043 0.000 0.988 39 V HN 0.701 nan 8.190 nan 0.000 0.431 40 Y N 4.292 124.614 120.300 0.038 0.000 2.409 40 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 40 Y C 0.002 175.955 175.900 0.088 0.000 1.033 40 Y CA -0.805 57.332 58.100 0.061 0.000 1.094 40 Y CB 1.887 40.379 38.460 0.052 0.000 1.210 40 Y HN 0.405 nan 8.280 nan 0.000 0.456 41 L N 2.116 123.480 121.223 0.235 0.000 2.346 41 L HA 0.667 5.007 4.340 -0.000 0.000 0.274 41 L C 0.655 177.648 176.870 0.205 0.000 1.007 41 L CA -1.058 53.901 54.840 0.198 0.000 0.818 41 L CB 1.769 43.918 42.059 0.151 0.000 1.284 41 L HN 0.801 nan 8.230 nan 0.000 0.424 42 G N 0.592 109.510 108.800 0.197 0.000 2.667 42 G HA2 0.363 4.322 3.960 -0.000 0.000 0.250 42 G HA3 0.363 4.322 3.960 -0.000 0.000 0.250 42 G C 0.304 175.311 174.900 0.178 0.000 1.212 42 G CA -0.127 45.086 45.100 0.187 0.000 0.874 42 G HN 0.772 nan 8.290 nan 0.000 0.561 43 G N -0.499 108.403 108.800 0.170 0.000 2.321 43 G HA2 0.382 4.342 3.960 -0.000 0.000 0.237 43 G HA3 0.382 4.342 3.960 -0.000 0.000 0.237 43 G C 0.081 175.095 174.900 0.191 0.000 1.282 43 G CA 0.186 45.377 45.100 0.153 0.000 0.886 43 G HN 0.619 nan 8.290 nan 0.000 0.528 44 S N -0.185 115.598 115.700 0.138 0.000 2.482 44 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 44 S C 0.139 174.794 174.600 0.092 0.000 1.091 44 S CA -0.487 57.793 58.200 0.134 0.000 1.057 44 S CB 1.812 65.042 63.200 0.051 0.000 1.031 44 S HN 1.145 nan 8.310 nan 0.000 0.485 45 V N -0.534 119.463 119.914 0.138 0.000 3.167 45 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 45 V C 0.478 176.636 176.094 0.107 0.000 1.207 45 V CA -1.034 61.322 62.300 0.094 0.000 1.059 45 V CB 1.241 33.104 31.823 0.067 0.000 1.079 45 V HN 0.868 nan 8.190 nan 0.000 0.446 46 G N 0.816 109.673 108.800 0.095 0.000 3.455 46 G HA2 0.451 4.411 3.960 -0.000 0.000 0.250 46 G HA3 0.451 4.411 3.960 -0.000 0.000 0.250 46 G C -0.102 174.844 174.900 0.077 0.000 1.071 46 G CA -0.002 45.170 45.100 0.121 0.000 1.812 46 G HN 0.569 nan 8.290 nan 0.000 0.643 47 I N 1.253 121.862 120.570 0.064 0.000 2.404 47 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 47 I C -0.328 175.765 176.117 -0.041 0.000 0.992 47 I CA -1.142 60.149 61.300 -0.015 0.000 1.149 47 I CB 1.933 40.004 38.000 0.117 0.000 1.315 47 I HN 0.248 nan 8.210 nan 0.000 0.446 48 D N 4.114 124.430 120.400 -0.142 0.000 2.451 48 D HA 0.047 4.687 4.640 -0.000 0.000 0.259 48 D C 1.083 177.349 176.300 -0.058 0.000 1.201 48 D CA -0.644 53.326 54.000 -0.050 0.000 1.028 48 D CB 0.667 41.470 40.800 0.005 0.000 1.095 48 D HN 0.165 nan 8.370 nan 0.000 0.539 49 K N -0.510 119.866 120.400 -0.040 0.000 2.113 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 49 K C 1.957 178.521 176.600 -0.060 0.000 1.047 49 K CA 1.769 58.020 56.287 -0.061 0.000 0.928 49 K CB -1.286 31.186 32.500 -0.046 0.000 0.716 49 K HN 0.593 nan 8.250 nan 0.000 0.446 50 S N -1.588 114.087 115.700 -0.043 0.000 2.561 50 S HA 0.203 4.673 4.470 -0.000 0.000 0.225 50 S C 1.561 176.139 174.600 -0.038 0.000 0.977 50 S CA 0.821 59.000 58.200 -0.035 0.000 0.926 50 S CB -0.141 63.046 63.200 -0.021 0.000 0.769 50 S HN 1.193 nan 8.310 nan 0.000 0.533 51 G N 0.298 109.069 108.800 -0.048 0.000 2.141 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 51 G C 0.048 174.926 174.900 -0.036 0.000 0.984 51 G CA 0.075 45.161 45.100 -0.023 0.000 0.660 51 G HN 0.587 nan 8.290 nan 0.000 0.525 52 T N 1.380 115.879 114.554 -0.091 0.000 2.749 52 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 52 T C 0.253 174.807 174.700 -0.244 0.000 0.936 52 T CA -0.224 61.795 62.100 -0.135 0.000 1.060 52 T CB 1.734 70.520 68.868 -0.136 0.000 0.904 52 T HN 0.562 nan 8.240 nan 0.000 0.500 53 L N 6.429 127.569 121.223 -0.139 0.000 2.369 53 L HA 0.232 4.572 4.340 -0.000 0.000 0.279 53 L C 0.279 177.087 176.870 -0.103 0.000 1.108 53 L CA -0.144 54.628 54.840 -0.114 0.000 0.852 53 L CB -0.194 41.849 42.059 -0.027 0.000 1.169 53 L HN 0.592 nan 8.230 nan 0.000 0.452 54 H N 4.321 123.416 119.070 0.043 0.000 2.679 54 H HA 0.280 4.836 4.556 -0.000 0.000 0.369 54 H C -0.233 175.118 175.328 0.039 0.000 1.178 54 H CA -0.159 55.913 56.048 0.040 0.000 1.419 54 H CB 0.656 30.445 29.762 0.045 0.000 1.458 54 H HN 0.405 nan 8.280 nan 0.000 0.605 55 K N 1.126 121.634 120.400 0.181 0.000 2.183 55 K HA 0.436 4.756 4.320 -0.000 0.000 0.274 55 K C 0.639 177.294 176.600 0.092 0.000 1.009 55 K CA -0.315 56.035 56.287 0.104 0.000 0.888 55 K CB 1.577 34.124 32.500 0.078 0.000 1.078 55 K HN 0.974 nan 8.250 nan 0.000 0.459 56 G N 1.205 110.052 108.800 0.078 0.000 2.690 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 56 G C 0.369 175.324 174.900 0.093 0.000 1.277 56 G CA -0.250 44.894 45.100 0.073 0.000 0.799 56 G HN 0.592 nan 8.290 nan 0.000 0.613 57 L N 0.287 121.568 121.223 0.096 0.000 2.046 57 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 57 L C 2.681 179.648 176.870 0.161 0.000 1.077 57 L CA 2.616 57.535 54.840 0.132 0.000 0.747 57 L CB -0.317 41.824 42.059 0.136 0.000 0.896 57 L HN 0.853 nan 8.230 nan 0.000 0.432 58 E N -0.206 120.069 120.200 0.124 0.000 2.023 58 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 58 E C 2.070 178.732 176.600 0.103 0.000 1.003 58 E CA 1.845 58.311 56.400 0.111 0.000 0.809 58 E CB -0.170 29.572 29.700 0.069 0.000 0.755 58 E HN 0.603 nan 8.360 nan 0.000 0.449 59 E N 0.654 120.899 120.200 0.075 0.000 2.106 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 59 E C 2.229 178.902 176.600 0.122 0.000 0.984 59 E CA 0.759 57.184 56.400 0.042 0.000 0.806 59 E CB -0.016 29.676 29.700 -0.013 0.000 0.750 59 E HN 0.286 nan 8.360 nan 0.000 0.458 60 Q N -0.013 119.885 119.800 0.162 0.000 2.124 60 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 60 Q C 2.206 178.320 176.000 0.190 0.000 0.977 60 Q CA 1.566 57.477 55.803 0.180 0.000 0.850 60 Q CB -0.036 28.789 28.738 0.145 0.000 0.901 60 Q HN 0.225 nan 8.270 nan 0.000 0.429 61 T N 0.668 115.364 114.554 0.237 0.000 2.708 61 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 61 T C 1.749 176.646 174.700 0.329 0.000 1.037 61 T CA 1.015 63.325 62.100 0.349 0.000 1.146 61 T CB -0.110 69.021 68.868 0.439 0.000 0.865 61 T HN 0.246 nan 8.240 nan 0.000 0.435 62 R N 0.659 121.290 120.500 0.219 0.000 2.081 62 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 62 R C 2.649 179.044 176.300 0.158 0.000 1.131 62 R CA 1.349 57.549 56.100 0.167 0.000 0.960 62 R CB -0.310 30.034 30.300 0.073 0.000 0.856 62 R HN 0.302 nan 8.270 nan 0.000 0.436 63 Q N 0.453 120.345 119.800 0.153 0.000 2.079 63 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 63 Q C 1.782 177.853 176.000 0.119 0.000 0.974 63 Q CA 2.061 57.962 55.803 0.163 0.000 0.840 63 Q CB -0.248 28.664 28.738 0.291 0.000 0.898 63 Q HN 0.175 nan 8.270 nan 0.000 0.430 64 T N 0.025 114.631 114.554 0.088 0.000 2.684 64 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 64 T C 1.179 175.813 174.700 -0.111 0.000 1.036 64 T CA 1.593 63.669 62.100 -0.040 0.000 1.148 64 T CB -0.405 68.378 68.868 -0.142 0.000 0.863 64 T HN 0.256 nan 8.240 nan 0.000 0.436 65 F N 1.136 121.147 119.950 0.102 0.000 2.325 65 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 65 F C 2.195 177.995 175.800 0.001 0.000 1.090 65 F CA 0.404 58.431 58.000 0.044 0.000 1.392 65 F CB -0.475 38.510 39.000 -0.026 0.000 1.053 65 F HN 0.127 nan 8.300 nan 0.000 0.521 66 D N -0.018 120.474 120.400 0.153 0.000 2.117 66 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 66 D C 1.936 178.274 176.300 0.063 0.000 0.987 66 D CA 1.299 55.349 54.000 0.083 0.000 0.829 66 D CB -0.114 40.726 40.800 0.067 0.000 0.961 66 D HN -0.019 nan 8.370 nan 0.000 0.460 67 N N 0.043 118.777 118.700 0.056 0.000 2.069 67 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 67 N C 2.009 177.546 175.510 0.045 0.000 1.031 67 N CA 0.765 53.835 53.050 0.033 0.000 0.852 67 N CB -0.335 38.167 38.487 0.025 0.000 1.018 67 N HN 0.351 nan 8.380 nan 0.000 0.423 68 I N 0.837 121.447 120.570 0.066 0.000 2.179 68 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 68 I C 2.645 178.826 176.117 0.107 0.000 1.088 68 I CA 0.918 62.279 61.300 0.101 0.000 1.357 68 I CB -0.189 37.903 38.000 0.153 0.000 1.051 68 I HN 0.128 nan 8.210 nan 0.000 0.409 69 R N 1.445 122.004 120.500 0.098 0.000 2.083 69 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 69 R C 2.288 178.621 176.300 0.056 0.000 1.137 69 R CA 1.752 57.890 56.100 0.064 0.000 0.951 69 R CB -0.076 30.241 30.300 0.029 0.000 0.851 69 R HN 0.277 nan 8.270 nan 0.000 0.434 70 K N -0.330 120.098 120.400 0.047 0.000 2.057 70 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 70 K C 2.272 178.913 176.600 0.067 0.000 1.050 70 K CA 1.550 57.861 56.287 0.041 0.000 0.935 70 K CB -0.156 32.350 32.500 0.009 0.000 0.715 70 K HN 0.284 nan 8.250 nan 0.000 0.439 71 C N 1.081 120.419 119.300 0.063 0.000 2.413 71 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 71 C C 2.567 177.643 174.990 0.144 0.000 1.236 71 C CA 0.628 59.704 59.018 0.097 0.000 1.735 71 C CB -0.845 26.944 27.740 0.082 0.000 2.031 71 C HN 0.418 nan 8.230 nan 0.000 0.474 72 L N 0.381 121.671 121.223 0.111 0.000 2.046 72 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 72 L C 2.633 179.550 176.870 0.079 0.000 1.077 72 L CA 1.639 56.537 54.840 0.097 0.000 0.747 72 L CB -0.773 41.341 42.059 0.092 0.000 0.896 72 L HN 0.453 nan 8.230 nan 0.000 0.432 73 E N -0.899 119.347 120.200 0.077 0.000 2.150 73 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 73 E C 1.996 178.650 176.600 0.090 0.000 0.985 73 E CA 1.070 57.503 56.400 0.055 0.000 0.814 73 E CB -0.135 29.591 29.700 0.044 0.000 0.752 73 E HN 0.413 nan 8.360 nan 0.000 0.466 74 Y N 0.876 121.176 120.300 -0.000 0.000 2.274 74 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 74 Y C 1.833 177.735 175.900 0.002 0.000 1.145 74 Y CA 1.275 59.376 58.100 0.002 0.000 1.203 74 Y CB -0.009 38.456 38.460 0.008 0.000 0.984 74 Y HN -0.052 nan 8.280 nan 0.000 0.533 75 A N -0.257 122.571 122.820 0.014 0.000 2.379 75 A HA 0.150 4.470 4.320 -0.000 0.000 0.236 75 A C 0.843 178.391 177.584 -0.059 0.000 1.272 75 A CA 0.509 52.512 52.037 -0.058 0.000 0.886 75 A CB -0.781 18.233 19.000 0.024 0.000 0.962 75 A HN 0.553 nan 8.150 nan 0.000 0.504 76 N N -0.837 117.826 118.700 -0.061 0.000 2.740 76 N HA -0.162 4.577 4.740 -0.000 0.000 0.248 76 N C 0.040 175.503 175.510 -0.077 0.000 1.062 76 N CA 1.012 54.019 53.050 -0.071 0.000 0.704 76 N CB -1.495 36.942 38.487 -0.082 0.000 0.968 76 N HN 0.543 nan 8.380 nan 0.000 0.547 77 S N -1.872 113.801 115.700 -0.045 0.000 2.788 77 S HA 0.974 5.444 4.470 -0.000 0.000 0.291 77 S C 0.205 174.777 174.600 -0.047 0.000 1.061 77 S CA 0.183 58.355 58.200 -0.047 0.000 0.923 77 S CB 1.582 64.802 63.200 0.033 0.000 1.339 77 S HN 0.893 nan 8.310 nan 0.000 0.591 78 G N -0.438 108.370 108.800 0.014 0.000 2.466 78 G HA2 0.362 4.322 3.960 -0.000 0.000 0.291 78 G HA3 0.362 4.322 3.960 -0.000 0.000 0.291 78 G C -0.015 174.952 174.900 0.110 0.000 1.460 78 G CA -0.610 44.509 45.100 0.031 0.000 0.791 78 G HN 0.636 nan 8.290 nan 0.000 0.505 79 L N 0.269 121.546 121.223 0.089 0.000 2.081 79 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 79 L C 2.728 179.739 176.870 0.235 0.000 1.080 79 L CA 2.090 57.013 54.840 0.139 0.000 0.754 79 L CB -0.282 41.739 42.059 -0.064 0.000 0.893 79 L HN 0.785 nan 8.230 nan 0.000 0.433 80 D N -1.296 119.215 120.400 0.186 0.000 2.310 80 D HA -0.246 4.394 4.640 -0.000 0.000 0.212 80 D C 1.449 177.953 176.300 0.340 0.000 0.965 80 D CA 1.215 55.359 54.000 0.241 0.000 0.879 80 D CB -0.275 40.650 40.800 0.208 0.000 0.921 80 D HN 0.334 nan 8.370 nan 0.000 0.510 81 Y N 0.470 120.803 120.300 0.055 0.000 2.485 81 Y HA 0.362 4.912 4.550 -0.000 0.000 0.260 81 Y C 0.711 176.628 175.900 0.028 0.000 1.173 81 Y CA -1.348 56.771 58.100 0.031 0.000 1.252 81 Y CB -0.002 38.467 38.460 0.016 0.000 1.123 81 Y HN -0.117 nan 8.280 nan 0.000 0.524 82 I N 0.985 121.658 120.570 0.171 0.000 2.618 82 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 82 I C 1.470 177.592 176.117 0.009 0.000 1.146 82 I CA 0.128 61.487 61.300 0.099 0.000 1.425 82 I CB 1.043 39.140 38.000 0.162 0.000 1.383 82 I HN -0.009 nan 8.210 nan 0.000 0.562 83 V N 2.017 121.913 119.914 -0.031 0.000 2.795 83 V HA 0.182 4.302 4.120 -0.000 0.000 0.243 83 V C 0.691 176.752 176.094 -0.056 0.000 1.069 83 V CA 0.567 62.831 62.300 -0.060 0.000 1.089 83 V CB 0.627 32.406 31.823 -0.074 0.000 0.756 83 V HN 0.688 nan 8.190 nan 0.000 0.471 84 S N 0.190 115.864 115.700 -0.043 0.000 2.537 84 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 84 S C -1.437 173.162 174.600 -0.001 0.000 1.142 84 S CA -0.363 57.817 58.200 -0.032 0.000 0.870 84 S CB 1.614 64.796 63.200 -0.030 0.000 1.112 84 S HN 1.106 nan 8.310 nan 0.000 0.466 85 L N 1.370 122.600 121.223 0.012 0.000 2.568 85 L HA 0.754 5.094 4.340 -0.000 0.000 0.257 85 L C -1.064 175.810 176.870 0.008 0.000 1.024 85 L CA -0.749 54.122 54.840 0.051 0.000 0.854 85 L CB 1.412 43.559 42.059 0.147 0.000 1.460 85 L HN 0.650 nan 8.230 nan 0.000 0.409 86 N N 0.537 119.223 118.700 -0.022 0.000 2.269 86 N HA 0.803 5.543 4.740 -0.000 0.000 0.304 86 N C -1.456 173.944 175.510 -0.184 0.000 1.072 86 N CA -0.654 52.302 53.050 -0.157 0.000 0.802 86 N CB 2.604 40.931 38.487 -0.268 0.000 1.348 86 N HN 0.521 nan 8.380 nan 0.000 0.484 87 I N 1.926 122.337 120.570 -0.266 0.000 2.433 87 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 87 I C -1.120 174.745 176.117 -0.419 0.000 1.001 87 I CA -0.577 60.592 61.300 -0.219 0.000 1.119 87 I CB 1.022 38.966 38.000 -0.093 0.000 1.289 87 I HN 0.329 nan 8.210 nan 0.000 0.438 88 F N 6.449 126.350 119.950 -0.082 0.000 2.402 88 F HA 0.520 5.047 4.527 -0.000 0.000 0.355 88 F C -0.126 175.580 175.800 -0.157 0.000 1.123 88 F CA -0.509 57.431 58.000 -0.099 0.000 1.021 88 F CB 1.104 40.065 39.000 -0.065 0.000 1.160 88 F HN 0.126 nan 8.300 nan 0.000 0.451 89 L N 2.120 123.339 121.223 -0.006 0.000 2.334 89 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 89 L C 0.614 177.471 176.870 -0.021 0.000 1.036 89 L CA -0.907 53.874 54.840 -0.099 0.000 0.807 89 L CB 1.744 43.685 42.059 -0.197 0.000 1.231 89 L HN 0.552 nan 8.230 nan 0.000 0.438 90 S N 0.117 115.799 115.700 -0.030 0.000 2.560 90 S HA -0.019 4.451 4.470 -0.000 0.000 0.284 90 S C 1.404 175.994 174.600 -0.015 0.000 1.327 90 S CA -0.058 58.131 58.200 -0.020 0.000 1.055 90 S CB 0.799 63.989 63.200 -0.017 0.000 0.868 90 S HN 0.793 nan 8.310 nan 0.000 0.506 91 T N 1.656 116.202 114.554 -0.014 0.000 2.929 91 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 91 T C 1.927 176.623 174.700 -0.007 0.000 1.085 91 T CA 1.300 63.395 62.100 -0.009 0.000 1.125 91 T CB -0.762 68.098 68.868 -0.012 0.000 0.874 91 T HN 0.743 nan 8.240 nan 0.000 0.494 92 S N 1.223 116.919 115.700 -0.008 0.000 2.481 92 S HA 0.143 4.613 4.470 -0.000 0.000 0.231 92 S C 0.852 175.455 174.600 0.004 0.000 0.996 92 S CA -0.201 57.997 58.200 -0.002 0.000 0.942 92 S CB -0.913 62.285 63.200 -0.002 0.000 0.768 92 S HN 0.553 nan 8.310 nan 0.000 0.520 93 L N 3.312 124.537 121.223 0.003 0.000 2.456 93 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 93 L C 1.035 177.913 176.870 0.014 0.000 1.189 93 L CA -0.499 54.347 54.840 0.011 0.000 0.846 93 L CB 0.473 42.535 42.059 0.005 0.000 1.111 93 L HN 0.368 nan 8.230 nan 0.000 0.475 94 S N 0.570 116.284 115.700 0.022 0.000 2.634 94 S HA 0.089 4.559 4.470 -0.000 0.000 0.261 94 S C 0.615 175.231 174.600 0.028 0.000 1.271 94 S CA -0.752 57.462 58.200 0.022 0.000 0.985 94 S CB 1.123 64.338 63.200 0.025 0.000 0.968 94 S HN 0.590 nan 8.310 nan 0.000 0.568 95 D N 1.197 121.613 120.400 0.026 0.000 2.117 95 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 95 D C 2.324 178.649 176.300 0.041 0.000 0.987 95 D CA 1.921 55.939 54.000 0.030 0.000 0.829 95 D CB -0.715 40.100 40.800 0.024 0.000 0.961 95 D HN 0.709 nan 8.370 nan 0.000 0.460 96 S N 0.297 116.021 115.700 0.039 0.000 2.383 96 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 96 S C 1.845 176.482 174.600 0.063 0.000 1.026 96 S CA 0.784 59.012 58.200 0.046 0.000 0.981 96 S CB -0.316 62.907 63.200 0.037 0.000 0.818 96 S HN 0.264 nan 8.310 nan 0.000 0.472 97 E N 1.238 121.477 120.200 0.064 0.000 2.072 97 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 97 E C 2.187 178.862 176.600 0.125 0.000 0.985 97 E CA 1.253 57.705 56.400 0.086 0.000 0.801 97 E CB -0.171 29.570 29.700 0.068 0.000 0.750 97 E HN 0.785 nan 8.360 nan 0.000 0.452 98 E N 0.609 120.869 120.200 0.100 0.000 2.077 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 98 E C 2.000 178.708 176.600 0.179 0.000 0.989 98 E CA 1.014 57.491 56.400 0.129 0.000 0.800 98 E CB -0.051 29.688 29.700 0.066 0.000 0.746 98 E HN 0.221 nan 8.360 nan 0.000 0.452 99 A N 1.129 124.020 122.820 0.117 0.000 1.902 99 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 99 A C 2.185 179.833 177.584 0.108 0.000 1.181 99 A CA 1.749 53.845 52.037 0.098 0.000 0.623 99 A CB -0.536 18.502 19.000 0.064 0.000 0.818 99 A HN 0.154 nan 8.150 nan 0.000 0.443 100 R N -0.760 119.810 120.500 0.117 0.000 2.081 100 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 100 R C 1.752 178.138 176.300 0.143 0.000 1.131 100 R CA 1.883 58.048 56.100 0.109 0.000 0.960 100 R CB -1.129 29.233 30.300 0.103 0.000 0.856 100 R HN 0.504 nan 8.270 nan 0.000 0.436 101 F N 1.254 121.253 119.950 0.082 0.000 2.091 101 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 101 F C 1.613 177.499 175.800 0.144 0.000 1.103 101 F CA 2.014 60.087 58.000 0.122 0.000 1.228 101 F CB -0.444 38.624 39.000 0.114 0.000 0.984 101 F HN 0.111 nan 8.300 nan 0.000 0.477 102 N N 0.659 119.387 118.700 0.045 0.000 2.244 102 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 102 N C 1.734 177.221 175.510 -0.038 0.000 1.016 102 N CA 1.500 54.519 53.050 -0.052 0.000 0.866 102 N CB -0.378 38.147 38.487 0.064 0.000 0.980 102 N HN 0.554 nan 8.380 nan 0.000 0.430 103 E N 0.810 121.002 120.200 -0.013 0.000 2.051 103 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 103 E C 2.057 178.624 176.600 -0.055 0.000 0.991 103 E CA 0.726 57.117 56.400 -0.015 0.000 0.799 103 E CB -0.103 29.599 29.700 0.004 0.000 0.748 103 E HN 0.284 nan 8.360 nan 0.000 0.449 104 L N -0.101 121.071 121.223 -0.084 0.000 2.093 104 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 104 L C 2.483 179.222 176.870 -0.218 0.000 1.085 104 L CA 1.019 55.789 54.840 -0.117 0.000 0.755 104 L CB -0.432 41.591 42.059 -0.061 0.000 0.904 104 L HN 0.202 nan 8.230 nan 0.000 0.435 105 Y N 1.047 121.074 120.300 -0.454 0.000 2.181 105 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 105 Y C 2.714 178.474 175.900 -0.232 0.000 1.146 105 Y CA 1.550 59.363 58.100 -0.477 0.000 1.164 105 Y CB -0.064 38.066 38.460 -0.550 0.000 0.982 105 Y HN -0.017 nan 8.280 nan 0.000 0.515 106 R N 0.064 120.550 120.500 -0.024 0.000 2.189 106 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 106 R C 1.871 178.101 176.300 -0.117 0.000 1.092 106 R CA 1.366 57.450 56.100 -0.026 0.000 0.989 106 R CB -0.162 30.151 30.300 0.023 0.000 0.876 106 R HN 0.538 nan 8.270 nan 0.000 0.457 107 E N -0.047 120.053 120.200 -0.166 0.000 2.216 107 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 107 E C 1.800 178.229 176.600 -0.286 0.000 0.988 107 E CA 0.695 56.988 56.400 -0.178 0.000 0.834 107 E CB 0.299 29.917 29.700 -0.137 0.000 0.772 107 E HN 0.086 nan 8.360 nan 0.000 0.479 108 V N 0.360 119.990 119.914 -0.474 0.000 2.346 108 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 108 V C 0.630 176.193 176.094 -0.885 0.000 1.037 108 V CA 1.164 63.005 62.300 -0.765 0.000 1.029 108 V CB -0.137 30.946 31.823 -1.234 0.000 0.663 108 V HN 0.123 nan 8.190 nan 0.000 0.454 109 F N 0.684 120.329 119.950 -0.508 0.000 2.344 109 F HA 0.281 4.808 4.527 -0.000 0.000 0.344 109 F C 1.270 176.938 175.800 -0.220 0.000 1.140 109 F CA -0.731 57.051 58.000 -0.364 0.000 1.256 109 F CB 0.101 38.816 39.000 -0.476 0.000 1.573 109 F HN 0.185 nan 8.300 nan 0.000 0.547 110 C N -1.942 117.316 119.300 -0.070 0.000 2.594 110 C HA 0.285 4.745 4.460 -0.000 0.000 0.265 110 C C 0.772 175.756 174.990 -0.011 0.000 1.351 110 C CA -0.496 58.493 59.018 -0.048 0.000 1.744 110 C CB -1.381 26.314 27.740 -0.075 0.000 1.890 110 C HN 0.305 nan 8.230 nan 0.000 0.551 111 V N 3.252 123.172 119.914 0.010 0.000 2.339 111 V HA 0.221 4.341 4.120 -0.000 0.000 0.261 111 V C -1.169 174.940 176.094 0.026 0.000 1.058 111 V CA -0.705 61.605 62.300 0.016 0.000 0.897 111 V CB 0.783 32.619 31.823 0.021 0.000 1.052 111 V HN 0.177 nan 8.190 nan 0.000 0.480 112 P HA -0.178 nan 4.420 nan 0.000 0.216 112 P C 1.623 178.930 177.300 0.012 0.000 1.153 112 P CA 1.700 64.812 63.100 0.019 0.000 0.858 112 P CB 0.287 31.994 31.700 0.012 0.000 0.789 113 A N -0.688 122.136 122.820 0.006 0.000 2.019 113 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 113 A C 1.910 179.490 177.584 -0.007 0.000 1.164 113 A CA 2.143 54.179 52.037 -0.002 0.000 0.644 113 A CB -1.647 17.351 19.000 -0.003 0.000 0.805 113 A HN 0.368 nan 8.150 nan 0.000 0.449 114 T N -2.952 111.603 114.554 0.002 0.000 3.176 114 T HA 0.312 4.662 4.350 -0.000 0.000 0.263 114 T C 0.513 175.207 174.700 -0.010 0.000 1.021 114 T CA -0.558 61.540 62.100 -0.003 0.000 0.905 114 T CB -0.256 68.621 68.868 0.015 0.000 1.057 114 T HN 0.346 nan 8.240 nan 0.000 0.558 115 R N 3.002 123.490 120.500 -0.021 0.000 2.570 115 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 115 R C -2.053 174.165 176.300 -0.137 0.000 1.039 115 R CA -1.172 54.875 56.100 -0.089 0.000 1.065 115 R CB 0.108 30.385 30.300 -0.039 0.000 0.964 115 R HN 0.358 nan 8.270 nan 0.000 0.428 116 P HA 0.043 nan 4.420 nan 0.000 0.274 116 P C -0.327 176.901 177.300 -0.120 0.000 1.246 116 P CA -0.499 62.495 63.100 -0.178 0.000 0.795 116 P CB 0.537 32.096 31.700 -0.235 0.000 1.006 117 C N 1.608 120.860 119.300 -0.081 0.000 2.611 117 C HA 0.227 4.687 4.460 -0.000 0.000 0.416 117 C C 1.146 176.100 174.990 -0.060 0.000 1.366 117 C CA 0.270 59.251 59.018 -0.061 0.000 1.761 117 C CB -1.488 26.224 27.740 -0.047 0.000 2.619 117 C HN 0.585 nan 8.230 nan 0.000 0.606 118 R N 1.760 122.223 120.500 -0.062 0.000 2.707 118 R HA 0.722 5.062 4.340 -0.000 0.000 0.272 118 R C -1.122 175.129 176.300 -0.082 0.000 1.011 118 R CA -0.388 55.670 56.100 -0.070 0.000 0.893 118 R CB 1.624 31.865 30.300 -0.099 0.000 1.233 118 R HN 0.990 nan 8.270 nan 0.000 0.464 119 C N -0.108 119.131 119.300 -0.101 0.000 3.090 119 C HA 0.871 5.331 4.460 -0.000 0.000 0.305 119 C C -0.930 173.967 174.990 -0.154 0.000 1.292 119 C CA -1.015 57.935 59.018 -0.114 0.000 1.482 119 C CB 0.959 28.634 27.740 -0.108 0.000 1.897 119 C HN 0.881 nan 8.230 nan 0.000 0.469 120 C N 3.460 122.676 119.300 -0.140 0.000 2.599 120 C HA 0.843 5.303 4.460 -0.000 0.000 0.354 120 C C -0.411 174.513 174.990 -0.110 0.000 1.092 120 C CA 0.319 59.245 59.018 -0.153 0.000 1.280 120 C CB 0.123 27.796 27.740 -0.111 0.000 1.829 120 C HN 1.712 nan 8.230 nan 0.000 0.454 121 V N 4.670 124.522 119.914 -0.104 0.000 3.130 121 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 121 V C -0.878 175.260 176.094 0.074 0.000 1.158 121 V CA -0.854 61.448 62.300 0.003 0.000 1.029 121 V CB 1.731 33.588 31.823 0.057 0.000 1.057 121 V HN 0.788 nan 8.190 nan 0.000 0.436 122 R N 1.281 121.822 120.500 0.069 0.000 2.459 122 R HA 0.905 5.245 4.340 -0.000 0.000 0.281 122 R C -0.076 176.281 176.300 0.096 0.000 1.050 122 R CA 0.210 56.349 56.100 0.065 0.000 1.055 122 R CB 1.130 31.443 30.300 0.021 0.000 1.045 122 R HN 1.380 nan 8.270 nan 0.000 0.495 123 A N 1.097 123.947 122.820 0.048 0.000 2.609 123 A HA 0.282 4.602 4.320 -0.000 0.000 0.291 123 A C -1.216 176.321 177.584 -0.079 0.000 1.096 123 A CA -0.687 51.320 52.037 -0.050 0.000 0.684 123 A CB 1.601 20.469 19.000 -0.219 0.000 1.282 123 A HN 0.616 nan 8.150 nan 0.000 0.412 124 Q N 1.516 121.253 119.800 -0.105 0.000 2.344 124 Q HA 0.484 4.824 4.340 -0.000 0.000 0.253 124 Q C -1.081 174.844 176.000 -0.125 0.000 1.050 124 Q CA -0.041 55.706 55.803 -0.093 0.000 0.912 124 Q CB 0.013 28.704 28.738 -0.080 0.000 1.258 124 Q HN 0.628 nan 8.270 nan 0.000 0.443 125 L N 2.477 123.639 121.223 -0.102 0.000 2.431 125 L HA 0.317 4.657 4.340 -0.000 0.000 0.260 125 L C 0.539 177.353 176.870 -0.093 0.000 1.098 125 L CA -0.952 53.822 54.840 -0.110 0.000 0.800 125 L CB 0.921 42.933 42.059 -0.077 0.000 1.210 125 L HN 0.617 nan 8.230 nan 0.000 0.465 126 Q N 0.228 119.968 119.800 -0.102 0.000 2.474 126 Q HA 0.001 4.341 4.340 -0.000 0.000 0.256 126 Q C -0.368 175.590 176.000 -0.071 0.000 1.048 126 Q CA -0.193 55.554 55.803 -0.093 0.000 0.922 126 Q CB 0.401 29.068 28.738 -0.118 0.000 1.288 126 Q HN 0.307 nan 8.270 nan 0.000 0.484 127 E N 0.009 120.173 120.200 -0.060 0.000 2.558 127 E HA 0.013 4.363 4.350 -0.000 0.000 0.255 127 E C 0.707 177.285 176.600 -0.036 0.000 0.968 127 E CA 1.665 58.039 56.400 -0.043 0.000 0.939 127 E CB -0.229 29.448 29.700 -0.037 0.000 0.921 127 E HN 0.693 nan 8.360 nan 0.000 0.477 128 G N 3.611 112.398 108.800 -0.023 0.000 2.253 128 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 128 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 128 G C 0.145 175.041 174.900 -0.006 0.000 0.998 128 G CA 0.216 45.309 45.100 -0.011 0.000 0.621 128 G HN 0.484 nan 8.290 nan 0.000 0.524 129 L N 0.870 122.082 121.223 -0.019 0.000 2.331 129 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 129 L C 1.650 178.516 176.870 -0.005 0.000 1.106 129 L CA -0.502 54.331 54.840 -0.012 0.000 0.824 129 L CB 1.107 43.145 42.059 -0.035 0.000 1.142 129 L HN 0.095 nan 8.230 nan 0.000 0.443 130 L N 3.619 124.850 121.223 0.012 0.000 2.575 130 L HA 0.308 4.648 4.340 -0.000 0.000 0.228 130 L C 0.103 176.969 176.870 -0.007 0.000 1.075 130 L CA 0.195 55.041 54.840 0.010 0.000 0.867 130 L CB 1.004 43.083 42.059 0.034 0.000 1.097 130 L HN 0.427 nan 8.230 nan 0.000 0.485 131 V N -0.150 119.767 119.914 0.005 0.000 3.012 131 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 131 V C -1.898 174.207 176.094 0.017 0.000 1.166 131 V CA -0.291 61.998 62.300 -0.018 0.000 0.974 131 V CB 2.678 34.497 31.823 -0.007 0.000 1.040 131 V HN 0.198 nan 8.190 nan 0.000 0.428 132 E N 3.610 123.832 120.200 0.038 0.000 2.290 132 E HA 0.686 5.036 4.350 -0.000 0.000 0.274 132 E C -2.089 174.558 176.600 0.079 0.000 0.889 132 E CA -0.575 55.867 56.400 0.071 0.000 0.760 132 E CB 2.451 32.216 29.700 0.108 0.000 1.206 132 E HN 0.581 nan 8.360 nan 0.000 0.419 133 V N 4.922 124.857 119.914 0.035 0.000 2.384 133 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 133 V C 0.015 176.152 176.094 0.071 0.000 1.020 133 V CA -0.542 61.775 62.300 0.028 0.000 0.850 133 V CB 1.134 32.911 31.823 -0.076 0.000 0.987 133 V HN 0.540 nan 8.190 nan 0.000 0.436 134 V N 1.892 121.854 119.914 0.080 0.000 3.158 134 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 134 V C 0.241 176.390 176.094 0.093 0.000 1.181 134 V CA -1.055 61.315 62.300 0.116 0.000 1.054 134 V CB 2.033 33.969 31.823 0.189 0.000 1.085 134 V HN 0.747 nan 8.190 nan 0.000 0.446 135 N N -0.484 118.290 118.700 0.122 0.000 2.721 135 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 135 N C -0.130 175.435 175.510 0.091 0.000 1.072 135 N CA 0.996 54.118 53.050 0.121 0.000 0.710 135 N CB -1.212 37.331 38.487 0.092 0.000 0.993 135 N HN 0.801 nan 8.380 nan 0.000 0.547 136 V N 0.919 120.893 119.914 0.101 0.000 2.479 136 V HA 0.140 4.260 4.120 -0.000 0.000 0.281 136 V C 0.830 176.922 176.094 -0.003 0.000 1.031 136 V CA -0.076 62.270 62.300 0.077 0.000 1.038 136 V CB 1.368 33.262 31.823 0.117 0.000 0.981 136 V HN 0.027 nan 8.190 nan 0.000 0.478 137 V N 4.845 124.709 119.914 -0.083 0.000 2.487 137 V HA 0.895 5.015 4.120 -0.000 0.000 0.298 137 V C 0.156 176.152 176.094 -0.164 0.000 1.028 137 V CA -0.310 61.819 62.300 -0.285 0.000 0.860 137 V CB 1.593 33.209 31.823 -0.346 0.000 0.991 137 V HN 1.012 nan 8.190 nan 0.000 0.427 138 A N 3.518 126.240 122.820 -0.164 0.000 2.556 138 A HA 0.991 5.311 4.320 -0.000 0.000 0.294 138 A C -0.374 177.203 177.584 -0.013 0.000 1.091 138 A CA -0.308 51.711 52.037 -0.029 0.000 0.704 138 A CB 1.819 20.852 19.000 0.054 0.000 1.300 138 A HN 1.358 nan 8.150 nan 0.000 0.406 139 A N 0.559 123.427 122.820 0.080 0.000 2.304 139 A HA 0.615 4.935 4.320 -0.000 0.000 0.301 139 A C 0.106 177.825 177.584 0.224 0.000 1.132 139 A CA -0.384 51.733 52.037 0.134 0.000 0.819 139 A CB 0.297 19.369 19.000 0.122 0.000 1.094 139 A HN 0.832 nan 8.150 nan 0.000 0.492 140 Q N 0.893 120.774 119.800 0.135 0.000 2.340 140 Q HA 0.194 4.534 4.340 -0.000 0.000 0.249 140 Q C -0.156 175.878 176.000 0.058 0.000 0.957 140 Q CA 0.138 55.981 55.803 0.067 0.000 0.882 140 Q CB 0.963 29.717 28.738 0.027 0.000 1.235 140 Q HN 0.665 nan 8.270 nan 0.000 0.439 141 K N 0.000 120.324 120.400 -0.127 0.000 2.780 141 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 141 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 141 K CB 0.000 32.237 32.500 -0.439 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543