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 2p48_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.981 122.191 120.200 0.016 0.000 2.392 2 E HA 0.087 4.437 4.350 0.000 0.000 0.264 2 E C -0.139 176.474 176.600 0.022 0.000 1.024 2 E CA -0.070 56.342 56.400 0.019 0.000 0.903 2 E CB 0.714 30.426 29.700 0.019 0.000 0.963 2 E HN 0.551 nan 8.360 nan 0.000 0.432 3 T N 1.042 115.609 114.554 0.022 0.000 2.899 3 T HA 0.302 4.652 4.350 0.000 0.000 0.295 3 T C 1.094 175.810 174.700 0.025 0.000 1.033 3 T CA -0.174 61.939 62.100 0.021 0.000 1.084 3 T CB 1.598 70.476 68.868 0.017 0.000 0.979 3 T HN 0.498 nan 8.240 nan 0.000 0.532 4 A N 1.911 124.740 122.820 0.016 0.000 1.972 4 A HA 0.217 4.537 4.320 0.000 0.000 0.219 4 A C 2.562 180.155 177.584 0.016 0.000 1.169 4 A CA 1.554 53.595 52.037 0.007 0.000 0.635 4 A CB -1.321 17.662 19.000 -0.029 0.000 0.810 4 A HN 1.222 nan 8.150 nan 0.000 0.446 5 A N -0.430 122.395 122.820 0.008 0.000 1.930 5 A HA 0.337 4.657 4.320 0.000 0.000 0.215 5 A C 2.405 180.046 177.584 0.094 0.000 1.176 5 A CA 1.515 53.567 52.037 0.026 0.000 0.632 5 A CB -0.747 18.245 19.000 -0.014 0.000 0.819 5 A HN 0.932 nan 8.150 nan 0.000 0.445 6 A N 0.003 122.862 122.820 0.066 0.000 1.968 6 A HA -0.080 4.240 4.320 0.000 0.000 0.217 6 A C 2.054 179.681 177.584 0.072 0.000 1.169 6 A CA 1.878 53.955 52.037 0.066 0.000 0.638 6 A CB -0.351 18.673 19.000 0.040 0.000 0.812 6 A HN 0.538 nan 8.150 nan 0.000 0.446 7 K N -1.135 119.309 120.400 0.075 0.000 2.025 7 K HA -0.124 4.196 4.320 0.000 0.000 0.207 7 K C 1.748 178.405 176.600 0.094 0.000 1.049 7 K CA 1.594 57.918 56.287 0.063 0.000 0.933 7 K CB -0.411 32.129 32.500 0.065 0.000 0.714 7 K HN 0.347 nan 8.250 nan 0.000 0.438 8 F N 2.131 122.106 119.950 0.043 0.000 2.091 8 F HA -0.225 4.302 4.527 0.000 0.000 0.299 8 F C 1.765 177.633 175.800 0.114 0.000 1.103 8 F CA 2.007 60.093 58.000 0.143 0.000 1.228 8 F CB -0.096 38.953 39.000 0.081 0.000 0.984 8 F HN 0.180 nan 8.300 nan 0.000 0.477 9 E N -0.039 120.289 120.200 0.212 0.000 2.038 9 E HA -0.295 4.055 4.350 0.000 0.000 0.195 9 E C 2.365 178.953 176.600 -0.019 0.000 1.000 9 E CA 1.646 58.106 56.400 0.100 0.000 0.803 9 E CB -0.337 29.439 29.700 0.127 0.000 0.750 9 E HN 0.374 nan 8.360 nan 0.000 0.448 10 R N 0.732 121.219 120.500 -0.022 0.000 2.073 10 R HA -0.194 4.146 4.340 0.000 0.000 0.234 10 R C 2.243 178.471 176.300 -0.121 0.000 1.134 10 R CA 1.764 57.838 56.100 -0.043 0.000 0.952 10 R CB 0.006 30.286 30.300 -0.033 0.000 0.850 10 R HN 0.238 nan 8.270 nan 0.000 0.433 11 Q N -1.446 118.161 119.800 -0.321 0.000 2.172 11 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 11 Q C 0.699 176.065 176.000 -1.056 0.000 0.964 11 Q CA 0.979 56.349 55.803 -0.722 0.000 0.855 11 Q CB 0.342 28.454 28.738 -1.043 0.000 0.918 11 Q HN 0.619 nan 8.270 nan 0.000 0.444 12 H N -2.219 116.536 119.070 -0.525 0.000 3.230 12 H HA 0.277 4.833 4.556 -0.000 0.000 0.259 12 H C -0.206 174.909 175.328 -0.356 0.000 1.195 12 H CA -0.080 55.557 56.048 -0.686 0.000 1.112 12 H CB 0.901 30.077 29.762 -0.976 0.000 1.638 12 H HN 0.082 nan 8.280 nan 0.000 0.624 13 M N 1.467 121.044 119.600 -0.039 0.000 2.243 13 M HA 0.227 4.707 4.480 0.000 0.000 0.324 13 M C -0.641 175.715 176.300 0.093 0.000 1.031 13 M CA -0.372 54.953 55.300 0.042 0.000 0.949 13 M CB 2.082 34.716 32.600 0.058 0.000 1.615 13 M HN -0.047 nan 8.290 nan 0.000 0.430 14 D N 1.275 121.707 120.400 0.053 0.000 2.443 14 D HA 0.343 4.983 4.640 0.000 0.000 0.281 14 D C 0.198 176.570 176.300 0.120 0.000 1.210 14 D CA 0.007 54.045 54.000 0.063 0.000 0.875 14 D CB 0.831 41.673 40.800 0.070 0.000 1.125 14 D HN 0.420 nan 8.370 nan 0.000 0.503 15 S N -0.230 115.527 115.700 0.095 0.000 2.489 15 S HA -0.110 4.360 4.470 0.000 0.000 0.228 15 S C 1.976 176.635 174.600 0.097 0.000 0.995 15 S CA 0.766 59.026 58.200 0.101 0.000 0.934 15 S CB 0.096 63.343 63.200 0.077 0.000 0.771 15 S HN 0.549 nan 8.310 nan 0.000 0.522 16 S N 1.220 116.972 115.700 0.087 0.000 2.453 16 S HA -0.004 4.466 4.470 0.000 0.000 0.231 16 S C 0.829 175.470 174.600 0.068 0.000 1.005 16 S CA 0.253 58.490 58.200 0.062 0.000 0.949 16 S CB -0.465 62.759 63.200 0.039 0.000 0.774 16 S HN 0.392 nan 8.310 nan 0.000 0.510 17 T N 1.754 116.380 114.554 0.120 0.000 2.943 17 T HA 0.526 4.876 4.350 0.000 0.000 0.284 17 T C 1.252 175.947 174.700 -0.008 0.000 1.015 17 T CA -0.224 61.903 62.100 0.044 0.000 1.042 17 T CB 1.762 70.644 68.868 0.023 0.000 1.055 17 T HN 0.338 nan 8.240 nan 0.000 0.500 18 S N 0.320 115.942 115.700 -0.130 0.000 2.404 18 S HA 0.460 4.930 4.470 0.000 0.000 0.223 18 S C 0.812 175.170 174.600 -0.403 0.000 1.040 18 S CA 0.190 58.305 58.200 -0.142 0.000 0.957 18 S CB -0.105 63.037 63.200 -0.097 0.000 0.826 18 S HN 1.064 nan 8.310 nan 0.000 0.491 19 A N 0.370 122.809 122.820 -0.634 0.000 2.583 19 A HA 0.845 5.165 4.320 0.000 0.000 0.289 19 A C -0.907 176.155 177.584 -0.870 0.000 1.151 19 A CA -0.542 50.980 52.037 -0.859 0.000 0.695 19 A CB 0.565 19.340 19.000 -0.374 0.000 1.290 19 A HN 0.947 nan 8.150 nan 0.000 0.419 20 A N 0.233 122.609 122.820 -0.740 0.000 2.347 20 A HA 0.549 4.869 4.320 0.000 0.000 0.287 20 A C 0.609 178.012 177.584 -0.302 0.000 1.199 20 A CA 0.291 51.901 52.037 -0.711 0.000 0.851 20 A CB -0.177 18.281 19.000 -0.904 0.000 1.118 20 A HN 1.019 nan 8.150 nan 0.000 0.525 21 S N 0.929 116.531 115.700 -0.163 0.000 2.535 21 S HA 0.106 4.576 4.470 0.000 0.000 0.214 21 S C 0.833 175.419 174.600 -0.024 0.000 0.980 21 S CA 0.425 58.575 58.200 -0.083 0.000 0.907 21 S CB -0.064 63.096 63.200 -0.067 0.000 0.790 21 S HN 0.966 nan 8.310 nan 0.000 0.510 22 S N 0.747 116.459 115.700 0.020 0.000 2.607 22 S HA 0.442 4.912 4.470 0.000 0.000 0.303 22 S C 0.980 175.620 174.600 0.067 0.000 1.086 22 S CA -0.355 57.872 58.200 0.045 0.000 0.995 22 S CB 1.695 64.931 63.200 0.061 0.000 1.084 22 S HN 0.151 nan 8.310 nan 0.000 0.507 23 S N 0.788 116.522 115.700 0.056 0.000 2.474 23 S HA -0.081 4.389 4.470 0.000 0.000 0.235 23 S C 0.622 175.280 174.600 0.098 0.000 0.997 23 S CA 0.888 59.130 58.200 0.069 0.000 0.949 23 S CB -0.928 62.301 63.200 0.048 0.000 0.766 23 S HN 0.804 nan 8.310 nan 0.000 0.517 24 N N -0.060 118.695 118.700 0.093 0.000 2.279 24 N HA 0.258 4.998 4.740 0.000 0.000 0.226 24 N C 0.559 176.120 175.510 0.085 0.000 1.126 24 N CA -0.210 52.890 53.050 0.083 0.000 0.846 24 N CB 0.036 38.551 38.487 0.046 0.000 1.050 24 N HN 0.455 nan 8.380 nan 0.000 0.502 25 Y N 0.541 120.837 120.300 -0.006 0.000 2.133 25 Y HA -0.263 4.287 4.550 -0.000 0.000 0.287 25 Y C 2.085 177.948 175.900 -0.062 0.000 1.134 25 Y CA 1.525 59.599 58.100 -0.042 0.000 1.133 25 Y CB -0.368 38.072 38.460 -0.034 0.000 0.987 25 Y HN 0.114 nan 8.280 nan 0.000 0.502 26 c N 1.179 119.863 118.600 0.141 0.000 2.413 26 c HA -0.214 4.356 4.570 0.000 0.000 0.276 26 c C 2.561 176.606 174.090 -0.074 0.000 1.236 26 c CA 1.438 57.777 56.329 0.016 0.000 1.735 26 c CB -1.424 41.189 42.510 0.170 0.000 2.031 26 c HN 0.652 nan 8.230 nan 0.000 0.474 27 N N 0.706 119.450 118.700 0.072 0.000 2.036 27 N HA -0.172 4.568 4.740 0.000 0.000 0.195 27 N C 1.763 177.255 175.510 -0.030 0.000 1.037 27 N CA 1.631 54.744 53.050 0.105 0.000 0.855 27 N CB -0.584 37.968 38.487 0.109 0.000 1.033 27 N HN 0.668 nan 8.380 nan 0.000 0.423 28 Q N -0.387 119.347 119.800 -0.110 0.000 2.016 28 Q HA 0.034 4.374 4.340 0.000 0.000 0.200 28 Q C 2.142 177.989 176.000 -0.254 0.000 0.978 28 Q CA 1.031 56.738 55.803 -0.159 0.000 0.833 28 Q CB -0.066 28.570 28.738 -0.170 0.000 0.895 28 Q HN 0.292 nan 8.270 nan 0.000 0.427 29 M N -0.040 119.283 119.600 -0.461 0.000 2.067 29 M HA -0.136 4.344 4.480 0.000 0.000 0.260 29 M C 2.189 178.307 176.300 -0.304 0.000 1.069 29 M CA 1.426 56.377 55.300 -0.582 0.000 1.117 29 M CB -0.811 31.069 32.600 -1.200 0.000 1.334 29 M HN 0.321 nan 8.290 nan 0.000 0.407 30 M N 0.143 119.611 119.600 -0.221 0.000 2.106 30 M HA -0.217 4.263 4.480 0.000 0.000 0.259 30 M C 1.985 178.240 176.300 -0.075 0.000 1.068 30 M CA 1.774 56.983 55.300 -0.152 0.000 1.100 30 M CB -1.403 30.932 32.600 -0.441 0.000 1.351 30 M HN 0.104 nan 8.290 nan 0.000 0.404 31 K N -0.105 120.260 120.400 -0.060 0.000 2.007 31 K HA 0.014 4.334 4.320 0.000 0.000 0.206 31 K C 2.248 178.821 176.600 -0.046 0.000 1.047 31 K CA 1.252 57.528 56.287 -0.019 0.000 0.937 31 K CB -0.986 31.510 32.500 -0.007 0.000 0.718 31 K HN 0.171 nan 8.250 nan 0.000 0.438 32 S N 0.524 116.169 115.700 -0.092 0.000 2.381 32 S HA -0.170 4.300 4.470 0.000 0.000 0.230 32 S C 1.233 175.789 174.600 -0.073 0.000 1.052 32 S CA 1.361 59.502 58.200 -0.099 0.000 1.068 32 S CB -0.069 63.031 63.200 -0.167 0.000 0.918 32 S HN 0.127 nan 8.310 nan 0.000 0.448 33 R N 1.766 122.227 120.500 -0.066 0.000 2.788 33 R HA 0.257 4.597 4.340 0.000 0.000 0.264 33 R C 0.177 176.463 176.300 -0.023 0.000 1.267 33 R CA -0.244 55.839 56.100 -0.029 0.000 1.213 33 R CB -1.698 28.624 30.300 0.037 0.000 1.256 33 R HN 0.462 nan 8.270 nan 0.000 0.556 34 N N 1.066 119.755 118.700 -0.019 0.000 2.702 34 N HA -0.218 4.522 4.740 0.000 0.000 0.255 34 N C 0.148 175.654 175.510 -0.007 0.000 0.983 34 N CA 0.516 53.563 53.050 -0.004 0.000 0.768 34 N CB -0.672 37.813 38.487 -0.004 0.000 0.918 34 N HN 0.336 nan 8.380 nan 0.000 0.540 35 L N -0.554 120.662 121.223 -0.010 0.000 2.607 35 L HA 0.053 4.393 4.340 0.000 0.000 0.228 35 L C 1.774 178.665 176.870 0.036 0.000 1.123 35 L CA 0.915 55.743 54.840 -0.021 0.000 0.890 35 L CB 0.291 42.306 42.059 -0.073 0.000 1.103 35 L HN 0.263 nan 8.230 nan 0.000 0.468 36 T N -5.622 108.979 114.554 0.078 0.000 3.091 36 T HA 0.060 4.410 4.350 0.000 0.000 0.277 36 T C 1.446 176.255 174.700 0.181 0.000 0.996 36 T CA -0.351 61.846 62.100 0.162 0.000 0.897 36 T CB 0.340 69.338 68.868 0.218 0.000 1.109 36 T HN 0.037 nan 8.240 nan 0.000 0.534 37 K N 1.519 121.982 120.400 0.106 0.000 2.020 37 K HA -0.195 4.125 4.320 0.000 0.000 0.212 37 K C 1.232 177.906 176.600 0.124 0.000 1.050 37 K CA 2.289 58.644 56.287 0.114 0.000 0.929 37 K CB -0.015 32.517 32.500 0.053 0.000 0.714 37 K HN 0.177 nan 8.250 nan 0.000 0.443 38 D N -1.112 119.266 120.400 -0.037 0.000 2.470 38 D HA 0.054 4.694 4.640 0.000 0.000 0.238 38 D C 0.067 176.005 176.300 -0.602 0.000 1.054 38 D CA 0.413 54.284 54.000 -0.215 0.000 0.896 38 D CB 0.510 41.238 40.800 -0.120 0.000 1.118 38 D HN 0.195 nan 8.370 nan 0.000 0.497 39 R N -0.833 119.423 120.500 -0.407 0.000 2.947 39 R HA 0.581 4.921 4.340 0.000 0.000 0.253 39 R C -0.980 175.270 176.300 -0.082 0.000 1.208 39 R CA -0.762 55.080 56.100 -0.430 0.000 1.012 39 R CB -0.024 30.137 30.300 -0.231 0.000 1.267 39 R HN -0.222 nan 8.270 nan 0.000 0.473 40 c N 1.152 119.784 118.600 0.053 0.000 2.281 40 c HA 0.429 4.999 4.570 0.000 0.000 0.336 40 c C 0.185 174.366 174.090 0.153 0.000 1.217 40 c CA -0.581 55.854 56.329 0.177 0.000 1.730 40 c CB -0.569 42.030 42.510 0.149 0.000 2.338 40 c HN 0.676 nan 8.230 nan 0.000 0.521 41 K N 4.715 125.216 120.400 0.168 0.000 2.412 41 K HA 0.112 4.432 4.320 0.000 0.000 0.284 41 K C -1.489 175.229 176.600 0.196 0.000 1.046 41 K CA -0.839 55.516 56.287 0.113 0.000 0.999 41 K CB 0.828 33.351 32.500 0.038 0.000 0.941 41 K HN 0.362 nan 8.250 nan 0.000 0.474 42 P HA -0.077 nan 4.420 nan 0.000 0.221 42 P C -0.549 176.854 177.300 0.171 0.000 1.150 42 P CA 0.472 63.657 63.100 0.140 0.000 0.800 42 P CB 0.359 32.102 31.700 0.071 0.000 0.787 43 V N -0.952 119.034 119.914 0.121 0.000 3.012 43 V HA 0.501 4.621 4.120 0.000 0.000 0.307 43 V C -0.943 175.151 176.094 0.001 0.000 1.166 43 V CA -0.678 61.674 62.300 0.087 0.000 0.974 43 V CB 2.302 34.166 31.823 0.069 0.000 1.040 43 V HN -0.072 nan 8.190 nan 0.000 0.428 44 N N 0.510 119.161 118.700 -0.081 0.000 2.431 44 N HA 0.592 5.332 4.740 0.000 0.000 0.275 44 N C -1.268 174.030 175.510 -0.353 0.000 1.091 44 N CA -0.259 52.646 53.050 -0.241 0.000 0.922 44 N CB 2.323 40.563 38.487 -0.411 0.000 1.666 44 N HN 0.682 nan 8.380 nan 0.000 0.484 45 T N 2.268 116.534 114.554 -0.480 0.000 2.888 45 T HA 0.576 4.926 4.350 0.000 0.000 0.284 45 T C -1.127 173.148 174.700 -0.709 0.000 1.017 45 T CA -0.131 61.622 62.100 -0.578 0.000 1.022 45 T CB 0.425 68.746 68.868 -0.912 0.000 1.013 45 T HN 0.253 nan 8.240 nan 0.000 0.465 46 F N 1.074 120.846 119.950 -0.296 0.000 2.522 46 F HA 0.645 5.171 4.527 -0.000 0.000 0.324 46 F C -0.254 175.295 175.800 -0.418 0.000 1.077 46 F CA -0.983 56.837 58.000 -0.300 0.000 0.944 46 F CB 1.774 40.675 39.000 -0.165 0.000 1.175 46 F HN 0.163 nan 8.300 nan 0.000 0.468 47 V N 2.648 122.452 119.914 -0.184 0.000 2.448 47 V HA 0.287 4.407 4.120 0.000 0.000 0.295 47 V C -0.409 175.570 176.094 -0.191 0.000 1.025 47 V CA -0.840 61.370 62.300 -0.149 0.000 0.859 47 V CB 1.362 33.214 31.823 0.049 0.000 0.988 47 V HN 0.666 nan 8.190 nan 0.000 0.431 48 H N 3.740 122.853 119.070 0.071 0.000 2.498 48 H HA 0.482 5.038 4.556 -0.000 0.000 0.239 48 H C -0.322 175.035 175.328 0.048 0.000 1.586 48 H CA -0.212 55.864 56.048 0.046 0.000 1.164 48 H CB 0.412 30.173 29.762 -0.001 0.000 1.597 48 H HN 0.614 nan 8.280 nan 0.000 0.516 49 E N 0.754 121.031 120.200 0.129 0.000 2.369 49 E HA 0.187 4.537 4.350 0.000 0.000 0.270 49 E C 0.074 176.732 176.600 0.097 0.000 0.909 49 E CA -0.758 55.706 56.400 0.108 0.000 0.775 49 E CB 2.163 31.925 29.700 0.104 0.000 1.270 49 E HN 0.363 nan 8.360 nan 0.000 0.445 50 S N 0.368 116.116 115.700 0.081 0.000 2.559 50 S HA -0.064 4.406 4.470 0.000 0.000 0.282 50 S C 1.091 175.740 174.600 0.081 0.000 1.336 50 S CA -0.327 57.916 58.200 0.072 0.000 1.037 50 S CB 0.403 63.637 63.200 0.057 0.000 0.853 50 S HN 0.538 nan 8.310 nan 0.000 0.523 51 L N 2.344 123.613 121.223 0.077 0.000 2.291 51 L HA 0.212 4.552 4.340 0.000 0.000 0.214 51 L C 2.408 179.319 176.870 0.067 0.000 1.120 51 L CA 1.937 56.830 54.840 0.087 0.000 0.799 51 L CB -1.336 40.771 42.059 0.081 0.000 0.925 51 L HN 0.938 nan 8.230 nan 0.000 0.446 52 A N -1.059 121.792 122.820 0.052 0.000 1.968 52 A HA -0.130 4.190 4.320 0.000 0.000 0.217 52 A C 1.937 179.546 177.584 0.042 0.000 1.169 52 A CA 1.503 53.562 52.037 0.038 0.000 0.638 52 A CB -0.521 18.498 19.000 0.032 0.000 0.812 52 A HN 0.457 nan 8.150 nan 0.000 0.446 53 D N -0.320 120.114 120.400 0.057 0.000 2.123 53 D HA -0.072 4.568 4.640 0.000 0.000 0.200 53 D C 2.098 178.441 176.300 0.072 0.000 0.976 53 D CA 1.301 55.340 54.000 0.065 0.000 0.831 53 D CB -0.199 40.645 40.800 0.074 0.000 0.974 53 D HN 0.213 nan 8.370 nan 0.000 0.469 54 V N 0.873 120.839 119.914 0.086 0.000 2.283 54 V HA -0.213 3.907 4.120 0.000 0.000 0.243 54 V C 2.504 178.619 176.094 0.035 0.000 1.039 54 V CA 1.426 63.787 62.300 0.103 0.000 1.016 54 V CB -0.523 31.410 31.823 0.182 0.000 0.650 54 V HN 0.154 nan 8.190 nan 0.000 0.449 55 Q N 0.020 119.827 119.800 0.013 0.000 2.112 55 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 55 Q C 2.305 178.267 176.000 -0.064 0.000 0.987 55 Q CA 1.950 57.721 55.803 -0.054 0.000 0.858 55 Q CB -0.476 28.245 28.738 -0.030 0.000 0.905 55 Q HN 0.673 nan 8.270 nan 0.000 0.420 56 A N 0.232 123.041 122.820 -0.019 0.000 2.125 56 A HA -0.110 4.210 4.320 0.000 0.000 0.219 56 A C 2.185 179.760 177.584 -0.015 0.000 1.156 56 A CA 0.966 52.994 52.037 -0.014 0.000 0.671 56 A CB -0.418 18.590 19.000 0.014 0.000 0.794 56 A HN 0.226 nan 8.150 nan 0.000 0.459 57 V N -1.121 118.789 119.914 -0.008 0.000 2.594 57 V HA -0.304 3.816 4.120 0.000 0.000 0.253 57 V C 2.402 178.468 176.094 -0.048 0.000 1.069 57 V CA 1.829 64.141 62.300 0.021 0.000 1.082 57 V CB -1.178 30.669 31.823 0.041 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.912 119.385 118.600 -0.211 0.000 2.422 58 c HA -0.075 4.495 4.570 0.000 0.000 0.286 58 c C 2.749 176.556 174.090 -0.471 0.000 1.412 58 c CA 1.248 57.259 56.329 -0.530 0.000 1.786 58 c CB -1.345 40.857 42.510 -0.513 0.000 1.835 58 c HN 0.743 nan 8.230 nan 0.000 0.533 59 S N -1.237 114.358 115.700 -0.175 0.000 2.577 59 S HA 0.156 4.626 4.470 0.000 0.000 0.219 59 S C 0.476 175.081 174.600 0.008 0.000 0.962 59 S CA -0.132 58.019 58.200 -0.082 0.000 0.921 59 S CB 0.039 63.213 63.200 -0.043 0.000 0.789 59 S HN 0.718 nan 8.310 nan 0.000 0.497 60 Q N 1.344 121.188 119.800 0.074 0.000 2.846 60 Q HA 0.417 4.757 4.340 0.000 0.000 0.185 60 Q C -0.343 175.809 176.000 0.252 0.000 1.105 60 Q CA -0.809 55.076 55.803 0.138 0.000 0.724 60 Q CB 0.375 29.200 28.738 0.145 0.000 4.033 60 Q HN 0.245 nan 8.270 nan 0.000 0.373 61 K N 1.680 122.199 120.400 0.198 0.000 2.379 61 K HA 0.007 4.327 4.320 0.000 0.000 0.284 61 K C -0.567 176.069 176.600 0.060 0.000 1.044 61 K CA 0.144 56.507 56.287 0.127 0.000 0.974 61 K CB 0.201 32.744 32.500 0.071 0.000 0.962 61 K HN 0.406 nan 8.250 nan 0.000 0.474 62 N N 4.030 122.698 118.700 -0.054 0.000 2.420 62 N HA 0.095 4.835 4.740 0.000 0.000 0.262 62 N C -0.629 174.711 175.510 -0.284 0.000 1.144 62 N CA -0.553 52.252 53.050 -0.409 0.000 0.952 62 N CB 0.646 38.981 38.487 -0.253 0.000 1.081 62 N HN 0.340 nan 8.380 nan 0.000 0.480 63 V N 0.833 120.550 119.914 -0.328 0.000 3.113 63 V HA 0.829 4.949 4.120 0.000 0.000 0.316 63 V C 0.119 176.098 176.094 -0.192 0.000 1.125 63 V CA -1.193 60.990 62.300 -0.194 0.000 1.026 63 V CB 1.021 32.759 31.823 -0.141 0.000 1.080 63 V HN 0.636 nan 8.190 nan 0.000 0.444 64 A N 0.455 123.200 122.820 -0.125 0.000 2.425 64 A HA 0.532 4.852 4.320 0.000 0.000 0.249 64 A C 0.465 177.993 177.584 -0.092 0.000 1.084 64 A CA -0.128 51.850 52.037 -0.098 0.000 0.781 64 A CB -0.236 18.723 19.000 -0.068 0.000 1.019 64 A HN 1.153 nan 8.150 nan 0.000 0.490 65 c N 1.352 119.906 118.600 -0.077 0.000 2.649 65 c HA 0.229 4.799 4.570 0.000 0.000 0.377 65 c C 2.052 176.112 174.090 -0.051 0.000 1.321 65 c CA -0.267 56.023 56.329 -0.064 0.000 2.368 65 c CB 0.401 42.882 42.510 -0.048 0.000 2.597 65 c HN 1.031 nan 8.230 nan 0.000 0.678 66 K N 1.977 122.350 120.400 -0.045 0.000 2.097 66 K HA -0.173 4.147 4.320 0.000 0.000 0.206 66 K C 1.185 177.768 176.600 -0.028 0.000 1.049 66 K CA 1.973 58.242 56.287 -0.031 0.000 0.933 66 K CB -0.455 32.032 32.500 -0.022 0.000 0.717 66 K HN 0.733 nan 8.250 nan 0.000 0.442 67 N N 0.818 119.500 118.700 -0.031 0.000 2.609 67 N HA -0.047 4.693 4.740 0.000 0.000 0.190 67 N C 1.193 176.687 175.510 -0.027 0.000 1.157 67 N CA 1.105 54.137 53.050 -0.029 0.000 0.918 67 N CB 0.048 38.514 38.487 -0.035 0.000 0.978 67 N HN 0.515 nan 8.380 nan 0.000 0.448 68 G N -1.123 107.659 108.800 -0.030 0.000 2.253 68 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 68 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 68 G C -0.068 174.815 174.900 -0.029 0.000 0.998 68 G CA 0.253 45.336 45.100 -0.029 0.000 0.621 68 G HN 0.527 nan 8.290 nan 0.000 0.524 69 Q N 0.288 120.073 119.800 -0.026 0.000 2.469 69 Q HA 0.360 4.700 4.340 0.000 0.000 0.279 69 Q C 1.362 177.342 176.000 -0.032 0.000 1.097 69 Q CA 1.286 57.077 55.803 -0.020 0.000 0.951 69 Q CB 0.285 29.017 28.738 -0.010 0.000 1.297 69 Q HN 0.652 nan 8.270 nan 0.000 0.465 70 T N -2.668 111.869 114.554 -0.028 0.000 3.200 70 T HA 0.070 4.420 4.350 0.000 0.000 0.284 70 T C 0.260 174.916 174.700 -0.073 0.000 1.009 70 T CA -0.532 61.532 62.100 -0.061 0.000 0.907 70 T CB -0.093 68.745 68.868 -0.051 0.000 1.120 70 T HN 0.628 nan 8.240 nan 0.000 0.534 71 N N 0.801 119.493 118.700 -0.014 0.000 2.455 71 N HA 0.183 4.923 4.740 0.000 0.000 0.258 71 N C -0.426 175.099 175.510 0.024 0.000 1.158 71 N CA -0.387 52.713 53.050 0.083 0.000 0.893 71 N CB -0.556 38.061 38.487 0.216 0.000 1.173 71 N HN 0.281 nan 8.380 nan 0.000 0.503 72 c N 0.351 118.805 118.600 -0.244 0.000 2.399 72 c HA 0.622 5.192 4.570 0.000 0.000 0.348 72 c C -0.737 173.005 174.090 -0.579 0.000 1.183 72 c CA -0.379 55.819 56.329 -0.218 0.000 2.023 72 c CB 0.169 42.590 42.510 -0.148 0.000 2.361 72 c HN 0.452 nan 8.230 nan 0.000 0.521 73 Y N 0.614 120.877 120.300 -0.063 0.000 2.470 73 Y HA 0.475 5.025 4.550 0.000 0.000 0.341 73 Y C -0.115 175.754 175.900 -0.051 0.000 1.021 73 Y CA -0.435 57.641 58.100 -0.039 0.000 1.025 73 Y CB 1.306 39.745 38.460 -0.034 0.000 1.266 73 Y HN 0.616 nan 8.280 nan 0.000 0.448 74 Q N 1.874 121.717 119.800 0.072 0.000 2.312 74 Q HA 0.523 4.863 4.340 0.000 0.000 0.263 74 Q C -0.645 175.423 176.000 0.112 0.000 0.995 74 Q CA -0.934 54.896 55.803 0.045 0.000 0.853 74 Q CB 1.438 30.169 28.738 -0.011 0.000 1.300 74 Q HN 0.787 nan 8.270 nan 0.000 0.448 75 S N 2.952 118.734 115.700 0.137 0.000 2.537 75 S HA -0.047 4.423 4.470 0.000 0.000 0.286 75 S C 0.617 175.376 174.600 0.266 0.000 1.299 75 S CA -0.422 57.893 58.200 0.192 0.000 1.067 75 S CB 0.467 63.773 63.200 0.177 0.000 0.864 75 S HN 0.782 nan 8.310 nan 0.000 0.494 76 Y N 4.305 124.684 120.300 0.131 0.000 2.097 76 Y HA -0.019 4.531 4.550 0.000 0.000 0.282 76 Y C 1.261 177.290 175.900 0.216 0.000 1.152 76 Y CA 1.629 59.806 58.100 0.128 0.000 1.136 76 Y CB -0.544 37.966 38.460 0.083 0.000 0.975 76 Y HN 0.695 nan 8.280 nan 0.000 0.498 77 S N 0.025 115.789 115.700 0.107 0.000 2.616 77 S HA 0.236 4.706 4.470 0.000 0.000 0.277 77 S C -0.177 174.374 174.600 -0.081 0.000 1.234 77 S CA -0.632 57.541 58.200 -0.045 0.000 1.028 77 S CB 1.280 64.490 63.200 0.017 0.000 0.988 77 S HN 0.253 nan 8.310 nan 0.000 0.522 78 T N 3.495 117.858 114.554 -0.319 0.000 2.940 78 T HA 0.230 4.580 4.350 0.000 0.000 0.309 78 T C -0.108 174.507 174.700 -0.143 0.000 1.056 78 T CA 0.598 62.444 62.100 -0.423 0.000 1.137 78 T CB -0.056 68.566 68.868 -0.411 0.000 0.976 78 T HN 0.389 nan 8.240 nan 0.000 0.547 79 M N 1.627 121.181 119.600 -0.078 0.000 2.572 79 M HA 0.328 4.808 4.480 0.000 0.000 0.299 79 M C -0.105 176.217 176.300 0.037 0.000 1.205 79 M CA -0.802 54.507 55.300 0.015 0.000 0.876 79 M CB 2.399 35.043 32.600 0.073 0.000 1.728 79 M HN 0.511 nan 8.290 nan 0.000 0.458 80 S N 3.615 119.357 115.700 0.070 0.000 2.439 80 S HA 0.612 5.082 4.470 0.000 0.000 0.282 80 S C -0.625 174.075 174.600 0.166 0.000 1.170 80 S CA -0.704 57.558 58.200 0.102 0.000 1.054 80 S CB -0.315 62.949 63.200 0.107 0.000 0.956 80 S HN 0.549 nan 8.310 nan 0.000 0.490 81 I N 1.887 122.538 120.570 0.135 0.000 2.957 81 I HA 0.714 4.884 4.170 0.000 0.000 0.310 81 I C -0.802 175.374 176.117 0.099 0.000 1.063 81 I CA -0.857 60.489 61.300 0.076 0.000 1.033 81 I CB 2.405 40.426 38.000 0.036 0.000 1.230 81 I HN 0.308 nan 8.210 nan 0.000 0.447 82 T N 1.671 116.254 114.554 0.049 0.000 2.890 82 T HA 0.314 4.664 4.350 0.000 0.000 0.295 82 T C -0.968 173.770 174.700 0.063 0.000 0.993 82 T CA -0.409 61.736 62.100 0.075 0.000 0.979 82 T CB 1.019 69.942 68.868 0.091 0.000 0.967 82 T HN 0.491 nan 8.240 nan 0.000 0.441 83 D N 1.869 122.295 120.400 0.044 0.000 2.304 83 D HA 0.340 4.980 4.640 0.000 0.000 0.250 83 D C -0.266 176.090 176.300 0.093 0.000 1.107 83 D CA -0.272 53.748 54.000 0.032 0.000 0.885 83 D CB 0.922 41.743 40.800 0.036 0.000 1.192 83 D HN 0.496 nan 8.370 nan 0.000 0.436 84 c N 2.869 121.521 118.600 0.087 0.000 2.345 84 c HA 0.541 5.111 4.570 0.000 0.000 0.323 84 c C 0.595 174.801 174.090 0.193 0.000 1.276 84 c CA -0.824 55.593 56.329 0.146 0.000 1.543 84 c CB 0.299 42.839 42.510 0.049 0.000 2.211 84 c HN 0.438 nan 8.230 nan 0.000 0.493 85 R N 1.469 122.115 120.500 0.244 0.000 2.494 85 R HA 0.332 4.672 4.340 0.000 0.000 0.305 85 R C -0.213 176.223 176.300 0.226 0.000 0.959 85 R CA -0.369 55.862 56.100 0.219 0.000 0.864 85 R CB 1.042 31.412 30.300 0.116 0.000 1.159 85 R HN 0.758 nan 8.270 nan 0.000 0.446 86 E N 1.552 121.815 120.200 0.104 0.000 2.502 86 E HA -0.068 4.282 4.350 0.000 0.000 0.261 86 E C 0.143 176.674 176.600 -0.114 0.000 0.974 86 E CA 0.626 56.881 56.400 -0.241 0.000 0.936 86 E CB 0.581 30.145 29.700 -0.226 0.000 0.926 86 E HN 0.591 nan 8.360 nan 0.000 0.459 87 T N -0.091 114.377 114.554 -0.144 0.000 2.748 87 T HA 0.083 4.433 4.350 0.000 0.000 0.304 87 T C 1.402 176.066 174.700 -0.060 0.000 1.041 87 T CA -0.361 61.698 62.100 -0.068 0.000 1.033 87 T CB 1.059 69.890 68.868 -0.062 0.000 0.995 87 T HN 0.525 nan 8.240 nan 0.000 0.536 88 G N 0.083 108.863 108.800 -0.033 0.000 2.448 88 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 88 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 88 G C 1.728 176.609 174.900 -0.032 0.000 1.127 88 G CA 0.855 45.939 45.100 -0.026 0.000 0.766 88 G HN 0.966 nan 8.290 nan 0.000 0.552 89 S N -0.434 115.243 115.700 -0.039 0.000 2.470 89 S HA 0.173 4.643 4.470 0.000 0.000 0.222 89 S C 1.393 175.962 174.600 -0.052 0.000 1.024 89 S CA 0.703 58.881 58.200 -0.037 0.000 0.931 89 S CB -0.265 62.917 63.200 -0.031 0.000 0.791 89 S HN 0.244 nan 8.310 nan 0.000 0.513 90 S N 2.145 117.795 115.700 -0.084 0.000 2.702 90 S HA 0.088 4.558 4.470 0.000 0.000 0.314 90 S C -0.356 174.203 174.600 -0.068 0.000 1.244 90 S CA 0.105 58.237 58.200 -0.115 0.000 1.058 90 S CB -0.319 62.746 63.200 -0.225 0.000 0.783 90 S HN 0.626 nan 8.310 nan 0.000 0.503 91 K N 4.118 124.494 120.400 -0.040 0.000 2.525 91 K HA 0.205 4.525 4.320 0.000 0.000 0.254 91 K C -1.490 175.134 176.600 0.040 0.000 0.934 91 K CA -0.829 55.463 56.287 0.008 0.000 0.802 91 K CB 1.059 33.562 32.500 0.005 0.000 1.295 91 K HN 0.681 nan 8.250 nan 0.000 0.433 92 Y N 5.354 125.641 120.300 -0.021 0.000 2.620 92 Y HA 0.109 4.659 4.550 -0.000 0.000 0.330 92 Y C -1.509 174.388 175.900 -0.006 0.000 1.186 92 Y CA -0.768 57.328 58.100 -0.007 0.000 1.467 92 Y CB 0.908 39.369 38.460 0.003 0.000 1.262 92 Y HN 0.482 nan 8.280 nan 0.000 0.550 93 P HA 0.113 nan 4.420 nan 0.000 0.254 93 P C -1.112 175.918 177.300 -0.449 0.000 1.494 93 P CA 0.282 62.692 63.100 -1.150 0.000 0.961 93 P CB 0.232 31.361 31.700 -0.952 0.000 1.493 94 N N 0.534 119.109 118.700 -0.208 0.000 2.898 94 N HA 0.141 4.881 4.740 0.000 0.000 0.245 94 N C -0.288 175.189 175.510 -0.055 0.000 1.185 94 N CA -0.207 52.779 53.050 -0.106 0.000 0.879 94 N CB 0.514 38.950 38.487 -0.085 0.000 1.157 94 N HN 0.078 nan 8.380 nan 0.000 0.503 95 c N 0.999 119.590 118.600 -0.015 0.000 2.595 95 c HA 0.794 5.364 4.570 0.000 0.000 0.384 95 c C 0.977 175.002 174.090 -0.107 0.000 1.289 95 c CA -0.437 55.868 56.329 -0.041 0.000 2.372 95 c CB 0.143 42.722 42.510 0.115 0.000 2.593 95 c HN 0.689 nan 8.230 nan 0.000 0.639 96 A N 1.342 123.962 122.820 -0.334 0.000 2.540 96 A HA 0.747 5.067 4.320 0.000 0.000 0.297 96 A C -1.772 175.520 177.584 -0.486 0.000 1.056 96 A CA -0.395 51.502 52.037 -0.234 0.000 0.700 96 A CB 0.749 19.677 19.000 -0.120 0.000 1.280 96 A HN 0.768 nan 8.150 nan 0.000 0.398 97 Y N 0.878 121.201 120.300 0.037 0.000 2.442 97 Y HA 0.510 5.060 4.550 0.000 0.000 0.344 97 Y C 0.294 176.225 175.900 0.053 0.000 0.976 97 Y CA -0.632 57.498 58.100 0.049 0.000 1.040 97 Y CB 2.254 40.754 38.460 0.066 0.000 1.228 97 Y HN 0.736 nan 8.280 nan 0.000 0.451 98 K N 1.380 121.884 120.400 0.173 0.000 2.350 98 K HA 0.305 4.625 4.320 0.000 0.000 0.279 98 K C -0.644 176.057 176.600 0.168 0.000 1.027 98 K CA 0.003 56.371 56.287 0.136 0.000 0.969 98 K CB 0.586 33.140 32.500 0.090 0.000 0.954 98 K HN 0.686 nan 8.250 nan 0.000 0.474 99 T N 2.987 117.625 114.554 0.140 0.000 2.767 99 T HA 0.234 4.584 4.350 0.000 0.000 0.284 99 T C -0.979 173.772 174.700 0.085 0.000 0.973 99 T CA -0.355 61.829 62.100 0.139 0.000 0.996 99 T CB 1.173 70.130 68.868 0.148 0.000 0.927 99 T HN 0.518 nan 8.240 nan 0.000 0.456 100 T N 3.894 118.491 114.554 0.072 0.000 2.847 100 T HA 0.403 4.753 4.350 0.000 0.000 0.291 100 T C -0.461 174.253 174.700 0.023 0.000 0.998 100 T CA -0.767 61.358 62.100 0.041 0.000 0.967 100 T CB 1.569 70.464 68.868 0.044 0.000 0.954 100 T HN 0.465 nan 8.240 nan 0.000 0.441 101 Q N 2.472 122.270 119.800 -0.004 0.000 2.230 101 Q HA 0.784 5.124 4.340 0.000 0.000 0.253 101 Q C -0.978 175.019 176.000 -0.005 0.000 0.919 101 Q CA -0.379 55.412 55.803 -0.020 0.000 0.908 101 Q CB 1.169 29.862 28.738 -0.075 0.000 1.245 101 Q HN 0.917 nan 8.270 nan 0.000 0.437 102 A N 3.431 126.256 122.820 0.009 0.000 2.566 102 A HA 0.596 4.916 4.320 0.000 0.000 0.290 102 A C -1.694 175.899 177.584 0.015 0.000 1.071 102 A CA -0.790 51.253 52.037 0.011 0.000 0.658 102 A CB 1.292 20.304 19.000 0.021 0.000 1.285 102 A HN 0.687 nan 8.150 nan 0.000 0.427 103 N N 0.775 119.475 118.700 -0.001 0.000 2.696 103 N HA 0.430 5.170 4.740 0.000 0.000 0.246 103 N C -1.164 174.316 175.510 -0.050 0.000 1.057 103 N CA -0.188 52.850 53.050 -0.020 0.000 0.867 103 N CB 0.421 38.888 38.487 -0.034 0.000 1.141 103 N HN 0.525 nan 8.380 nan 0.000 0.517 104 K N 1.194 121.570 120.400 -0.040 0.000 2.443 104 K HA 0.334 4.654 4.320 0.000 0.000 0.251 104 K C -0.545 176.005 176.600 -0.085 0.000 0.972 104 K CA -0.780 55.478 56.287 -0.048 0.000 0.833 104 K CB 1.479 34.014 32.500 0.057 0.000 1.317 104 K HN 0.472 nan 8.250 nan 0.000 0.441 105 H N 1.948 121.039 119.070 0.035 0.000 2.886 105 H HA 0.120 4.676 4.556 -0.000 0.000 0.329 105 H C 0.480 175.836 175.328 0.047 0.000 1.044 105 H CA 0.177 56.244 56.048 0.031 0.000 1.456 105 H CB 0.454 30.218 29.762 0.003 0.000 1.464 105 H HN 0.508 nan 8.280 nan 0.000 0.573 106 I N 0.462 121.126 120.570 0.157 0.000 2.566 106 I HA 0.450 4.620 4.170 0.000 0.000 0.303 106 I C -0.620 175.445 176.117 -0.086 0.000 0.983 106 I CA -0.938 60.392 61.300 0.049 0.000 1.235 106 I CB 1.183 39.277 38.000 0.156 0.000 1.386 106 I HN 0.200 nan 8.210 nan 0.000 0.494 107 I N 5.866 126.247 120.570 -0.314 0.000 2.418 107 I HA 0.467 4.637 4.170 0.000 0.000 0.287 107 I C -0.308 175.559 176.117 -0.416 0.000 1.008 107 I CA -0.494 60.648 61.300 -0.264 0.000 1.104 107 I CB 1.883 39.765 38.000 -0.196 0.000 1.264 107 I HN 0.573 nan 8.210 nan 0.000 0.438 108 V N 2.928 122.705 119.914 -0.229 0.000 2.823 108 V HA 0.985 5.105 4.120 0.000 0.000 0.312 108 V C -0.125 175.913 176.094 -0.094 0.000 1.072 108 V CA -0.891 61.289 62.300 -0.201 0.000 0.937 108 V CB 1.681 33.388 31.823 -0.193 0.000 1.013 108 V HN 0.788 nan 8.190 nan 0.000 0.430 109 A N 2.701 125.483 122.820 -0.063 0.000 2.328 109 A HA 0.735 5.055 4.320 0.000 0.000 0.284 109 A C 0.052 177.550 177.584 -0.144 0.000 1.160 109 A CA -0.270 51.762 52.037 -0.008 0.000 0.818 109 A CB 0.202 19.269 19.000 0.112 0.000 1.087 109 A HN 1.176 nan 8.150 nan 0.000 0.504 110 c N 1.265 119.768 118.600 -0.161 0.000 2.470 110 c HA 0.873 5.443 4.570 0.000 0.000 0.341 110 c C 0.172 173.997 174.090 -0.442 0.000 1.190 110 c CA -0.467 55.527 56.329 -0.558 0.000 1.904 110 c CB 1.053 42.873 42.510 -1.149 0.000 2.354 110 c HN 0.941 nan 8.230 nan 0.000 0.509 111 E N -0.242 119.692 120.200 -0.444 0.000 2.390 111 E HA 0.546 4.896 4.350 0.000 0.000 0.280 111 E C -0.577 176.063 176.600 0.067 0.000 0.992 111 E CA -0.204 56.186 56.400 -0.017 0.000 0.790 111 E CB 2.278 31.960 29.700 -0.029 0.000 1.248 111 E HN 1.310 nan 8.360 nan 0.000 0.447 112 G N 1.836 110.754 108.800 0.197 0.000 2.619 112 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 112 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 112 G C -1.207 173.771 174.900 0.129 0.000 1.256 112 G CA -0.749 44.417 45.100 0.109 0.000 0.826 112 G HN 0.440 nan 8.290 nan 0.000 0.619 113 N N 1.128 119.865 118.700 0.062 0.000 2.473 113 N HA 0.739 5.479 4.740 0.000 0.000 0.291 113 N C -1.789 173.739 175.510 0.029 0.000 1.083 113 N CA -0.749 52.326 53.050 0.042 0.000 0.951 113 N CB 0.122 38.619 38.487 0.016 0.000 1.164 113 N HN 0.749 nan 8.380 nan 0.000 0.480 114 P HA -0.249 nan 4.420 nan 0.000 0.244 114 P C -1.417 175.922 177.300 0.066 0.000 1.052 114 P CA 0.627 63.746 63.100 0.031 0.000 0.761 114 P CB -0.286 31.419 31.700 0.007 0.000 0.616 115 Y N 4.483 124.735 120.300 -0.081 0.000 2.613 115 Y HA 0.386 4.936 4.550 -0.000 0.000 0.354 115 Y C 0.583 176.397 175.900 -0.144 0.000 1.063 115 Y CA -0.642 57.391 58.100 -0.111 0.000 1.384 115 Y CB 0.068 38.448 38.460 -0.134 0.000 1.199 115 Y HN 0.275 nan 8.280 nan 0.000 0.517 116 V N 3.897 123.620 119.914 -0.320 0.000 3.141 116 V HA 0.780 4.900 4.120 0.000 0.000 0.312 116 V C -2.957 172.847 176.094 -0.484 0.000 1.157 116 V CA -3.325 58.772 62.300 -0.338 0.000 1.041 116 V CB 2.022 33.735 31.823 -0.184 0.000 1.071 116 V HN 0.424 nan 8.190 nan 0.000 0.441 117 P HA 0.373 nan 4.420 nan 0.000 0.276 117 P C 0.376 177.188 177.300 -0.813 0.000 1.230 117 P CA 0.223 62.820 63.100 -0.837 0.000 0.776 117 P CB 1.219 32.140 31.700 -1.297 0.000 0.888 118 V N -0.734 118.816 119.914 -0.607 0.000 3.426 118 V HA 0.329 4.449 4.120 0.000 0.000 0.271 118 V C 0.052 175.837 176.094 -0.515 0.000 1.530 118 V CA 0.511 62.541 62.300 -0.451 0.000 1.021 118 V CB -0.440 31.101 31.823 -0.471 0.000 0.824 118 V HN 0.432 nan 8.190 nan 0.000 0.432 119 H N 0.022 119.124 119.070 0.054 0.000 2.768 119 H HA 0.525 5.081 4.556 0.000 0.000 0.371 119 H C -1.668 173.760 175.328 0.165 0.000 1.151 119 H CA -1.056 55.091 56.048 0.164 0.000 1.165 119 H CB 2.388 32.188 29.762 0.064 0.000 1.722 119 H HN 0.272 nan 8.280 nan 0.000 0.543 120 F N 2.216 122.183 119.950 0.029 0.000 2.390 120 F HA 0.086 4.613 4.527 -0.000 0.000 0.361 120 F C 1.011 176.780 175.800 -0.052 0.000 1.124 120 F CA -0.284 57.654 58.000 -0.104 0.000 1.149 120 F CB 0.481 39.120 39.000 -0.602 0.000 1.160 120 F HN 0.554 nan 8.300 nan 0.000 0.501 121 D N 3.848 124.039 120.400 -0.349 0.000 2.144 121 D HA 0.321 4.961 4.640 0.000 0.000 0.207 121 D C -0.011 176.202 176.300 -0.144 0.000 0.970 121 D CA 1.409 55.305 54.000 -0.174 0.000 0.853 121 D CB 0.365 41.059 40.800 -0.176 0.000 1.007 121 D HN 0.620 nan 8.370 nan 0.000 0.469 122 A N -1.445 121.147 122.820 -0.381 0.000 2.483 122 A HA 0.598 4.918 4.320 0.000 0.000 0.294 122 A C -1.252 176.295 177.584 -0.061 0.000 1.077 122 A CA -0.150 51.858 52.037 -0.050 0.000 0.633 122 A CB 0.638 19.619 19.000 -0.032 0.000 1.318 122 A HN 0.261 nan 8.150 nan 0.000 0.455 123 S N -1.259 114.520 115.700 0.132 0.000 2.661 123 S HA 0.936 5.406 4.470 0.000 0.000 0.285 123 S C -0.740 173.924 174.600 0.107 0.000 1.138 123 S CA -0.079 58.208 58.200 0.146 0.000 0.855 123 S CB 1.213 64.572 63.200 0.264 0.000 1.136 123 S HN 2.448 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.991 119.914 0.128 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.369 62.300 0.115 0.000 1.235 124 V CB 0.000 31.864 31.823 0.068 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556