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 1uwa_1_T DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 3.119 122.758 119.600 0.065 0.000 2.423 2 M HA 0.597 5.077 4.480 -0.000 0.000 0.335 2 M C -0.554 175.813 176.300 0.110 0.000 1.177 2 M CA -0.798 54.549 55.300 0.079 0.000 1.038 2 M CB 1.786 34.441 32.600 0.092 0.000 1.641 2 M HN 0.366 nan 8.290 nan 0.000 0.455 3 V N 2.240 122.213 119.914 0.098 0.000 2.370 3 V HA 0.257 4.377 4.120 -0.000 0.000 0.283 3 V C -0.407 175.786 176.094 0.164 0.000 1.023 3 V CA -0.853 61.520 62.300 0.121 0.000 0.857 3 V CB 1.576 33.440 31.823 0.068 0.000 0.985 3 V HN 0.795 nan 8.190 nan 0.000 0.443 4 W N 4.290 125.603 121.300 0.021 0.000 2.381 4 W HA 0.132 4.792 4.660 -0.000 0.000 0.321 4 W C 0.509 177.039 176.519 0.018 0.000 1.407 4 W CA 0.184 57.546 57.345 0.027 0.000 1.274 4 W CB 1.167 30.653 29.460 0.044 0.000 1.310 4 W HN 0.583 nan 8.180 nan 0.000 0.551 5 T N 7.787 122.153 114.554 -0.313 0.000 2.832 5 T HA 0.152 4.502 4.350 -0.000 0.000 0.296 5 T C -0.979 173.651 174.700 -0.115 0.000 0.968 5 T CA -1.437 60.551 62.100 -0.186 0.000 1.107 5 T CB 1.361 70.094 68.868 -0.224 0.000 0.916 5 T HN 0.380 nan 8.240 nan 0.000 0.517 6 P HA 0.150 nan 4.420 nan 0.000 0.251 6 P C -0.154 177.134 177.300 -0.020 0.000 1.223 6 P CA 0.057 63.168 63.100 0.018 0.000 0.796 6 P CB 0.230 31.951 31.700 0.035 0.000 1.068 7 V N 1.366 121.249 119.914 -0.053 0.000 2.407 7 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 7 V C 0.452 176.505 176.094 -0.068 0.000 1.037 7 V CA -0.593 61.676 62.300 -0.052 0.000 0.900 7 V CB -0.261 31.529 31.823 -0.054 0.000 0.983 7 V HN 0.147 nan 8.190 nan 0.000 0.459 8 N N 3.497 122.170 118.700 -0.045 0.000 2.714 8 N HA -0.244 4.496 4.740 -0.000 0.000 0.252 8 N C 0.378 175.871 175.510 -0.029 0.000 1.014 8 N CA 0.921 53.952 53.050 -0.031 0.000 0.735 8 N CB -0.847 37.608 38.487 -0.054 0.000 0.924 8 N HN 0.875 nan 8.380 nan 0.000 0.540 9 N N 0.107 118.795 118.700 -0.021 0.000 2.553 9 N HA 0.038 4.778 4.740 -0.000 0.000 0.298 9 N C -0.764 174.777 175.510 0.052 0.000 1.596 9 N CA -0.402 52.636 53.050 -0.019 0.000 0.910 9 N CB 0.363 38.775 38.487 -0.126 0.000 1.336 9 N HN 0.155 nan 8.380 nan 0.000 0.497 10 K N 0.773 121.224 120.400 0.084 0.000 2.355 10 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 10 K C 0.160 176.882 176.600 0.202 0.000 1.003 10 K CA 0.216 56.538 56.287 0.059 0.000 0.957 10 K CB 0.929 33.354 32.500 -0.125 0.000 0.939 10 K HN 0.176 nan 8.250 nan 0.000 0.482 11 M N 1.096 120.794 119.600 0.164 0.000 2.796 11 M HA 0.373 4.853 4.480 -0.000 0.000 0.303 11 M C -0.438 175.989 176.300 0.212 0.000 1.240 11 M CA -0.569 54.852 55.300 0.202 0.000 0.831 11 M CB 0.892 33.579 32.600 0.145 0.000 1.750 11 M HN 0.522 nan 8.290 nan 0.000 0.484 12 F N 0.819 120.868 119.950 0.165 0.000 2.619 12 F HA 0.220 4.746 4.527 -0.000 0.000 0.382 12 F C 0.341 176.180 175.800 0.066 0.000 1.466 12 F CA 0.006 58.074 58.000 0.113 0.000 1.137 12 F CB 0.458 39.513 39.000 0.090 0.000 1.205 12 F HN 0.547 nan 8.300 nan 0.000 0.525 13 E N -1.006 119.283 120.200 0.149 0.000 3.365 13 E HA -0.252 4.098 4.350 -0.000 0.000 0.286 13 E C 0.020 176.681 176.600 0.102 0.000 1.466 13 E CA 1.157 57.604 56.400 0.079 0.000 1.995 13 E CB -1.071 28.614 29.700 -0.025 0.000 1.981 13 E HN 0.182 nan 8.360 nan 0.000 0.495 14 T N 1.004 115.540 114.554 -0.030 0.000 2.871 14 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 14 T C 0.923 175.557 174.700 -0.109 0.000 0.998 14 T CA 1.279 63.246 62.100 -0.221 0.000 1.162 14 T CB -0.565 68.024 68.868 -0.466 0.000 0.947 14 T HN 0.444 nan 8.240 nan 0.000 0.536 15 F N 0.135 120.158 119.950 0.121 0.000 2.544 15 F HA -0.313 4.214 4.527 -0.000 0.000 0.389 15 F C 2.014 177.898 175.800 0.141 0.000 0.588 15 F CA 0.447 58.497 58.000 0.084 0.000 1.461 15 F CB -2.091 36.890 39.000 -0.033 0.000 1.995 15 F HN 0.662 nan 8.300 nan 0.000 0.282 16 S N -0.872 115.043 115.700 0.358 0.000 2.555 16 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 16 S C 0.886 175.613 174.600 0.212 0.000 0.978 16 S CA 0.988 59.355 58.200 0.278 0.000 0.934 16 S CB -0.394 62.969 63.200 0.272 0.000 0.766 16 S HN 0.524 nan 8.310 nan 0.000 0.533 17 Y N 1.341 121.763 120.300 0.204 0.000 2.457 17 Y HA 0.502 5.052 4.550 -0.000 0.000 0.263 17 Y C 0.813 176.818 175.900 0.177 0.000 1.164 17 Y CA -0.574 57.650 58.100 0.207 0.000 1.274 17 Y CB -0.034 38.526 38.460 0.167 0.000 1.097 17 Y HN 0.224 nan 8.280 nan 0.000 0.523 18 L N 0.217 121.599 121.223 0.266 0.000 2.376 18 L HA 0.429 4.769 4.340 -0.000 0.000 0.267 18 L C -2.021 174.917 176.870 0.113 0.000 1.035 18 L CA -2.312 52.625 54.840 0.162 0.000 0.800 18 L CB 0.469 42.592 42.059 0.106 0.000 1.290 18 L HN -0.154 nan 8.230 nan 0.000 0.462 19 P HA 0.115 nan 4.420 nan 0.000 0.267 19 P C -2.478 174.840 177.300 0.030 0.000 1.200 19 P CA -0.746 62.385 63.100 0.052 0.000 0.772 19 P CB -0.406 31.309 31.700 0.025 0.000 0.855 20 P HA 0.013 nan 4.420 nan 0.000 0.264 20 P C -0.273 177.010 177.300 -0.028 0.000 1.183 20 P CA 0.354 63.462 63.100 0.014 0.000 0.763 20 P CB 0.229 31.944 31.700 0.025 0.000 0.807 21 L N 2.469 123.658 121.223 -0.057 0.000 2.455 21 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 21 L C 1.486 178.317 176.870 -0.064 0.000 1.174 21 L CA -0.113 54.661 54.840 -0.109 0.000 0.869 21 L CB -0.167 41.787 42.059 -0.175 0.000 1.130 21 L HN 0.492 nan 8.230 nan 0.000 0.474 22 T N -1.812 112.700 114.554 -0.070 0.000 2.766 22 T HA 0.043 4.392 4.350 -0.000 0.000 0.295 22 T C 0.855 175.532 174.700 -0.037 0.000 1.024 22 T CA -0.780 61.293 62.100 -0.044 0.000 1.018 22 T CB 1.042 69.884 68.868 -0.043 0.000 1.002 22 T HN 0.500 nan 8.240 nan 0.000 0.532 23 D N -0.102 120.286 120.400 -0.021 0.000 2.149 23 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 23 D C 1.859 178.152 176.300 -0.012 0.000 0.990 23 D CA 1.342 55.337 54.000 -0.008 0.000 0.839 23 D CB -0.189 40.607 40.800 -0.006 0.000 0.948 23 D HN 0.868 nan 8.370 nan 0.000 0.460 24 E N 0.250 120.436 120.200 -0.024 0.000 2.106 24 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 24 E C 1.912 178.484 176.600 -0.047 0.000 0.984 24 E CA 0.691 57.075 56.400 -0.027 0.000 0.806 24 E CB 0.164 29.846 29.700 -0.030 0.000 0.750 24 E HN 0.295 nan 8.360 nan 0.000 0.458 25 Q N 0.032 119.786 119.800 -0.077 0.000 2.123 25 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 25 Q C 2.241 178.156 176.000 -0.142 0.000 0.966 25 Q CA 1.136 56.856 55.803 -0.138 0.000 0.845 25 Q CB 0.066 28.690 28.738 -0.190 0.000 0.907 25 Q HN 0.377 nan 8.270 nan 0.000 0.439 26 I N 0.508 121.034 120.570 -0.073 0.000 2.179 26 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 26 I C 2.436 178.602 176.117 0.082 0.000 1.088 26 I CA 0.978 62.298 61.300 0.033 0.000 1.357 26 I CB -0.464 37.602 38.000 0.109 0.000 1.051 26 I HN 0.160 nan 8.210 nan 0.000 0.409 27 A N 0.885 123.733 122.820 0.047 0.000 1.917 27 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 27 A C 2.538 180.155 177.584 0.055 0.000 1.182 27 A CA 2.184 54.252 52.037 0.052 0.000 0.633 27 A CB -0.934 18.083 19.000 0.028 0.000 0.819 27 A HN 0.467 nan 8.150 nan 0.000 0.448 28 A N -1.357 121.474 122.820 0.019 0.000 1.902 28 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 28 A C 2.111 179.738 177.584 0.071 0.000 1.181 28 A CA 1.703 53.750 52.037 0.018 0.000 0.623 28 A CB -0.455 18.519 19.000 -0.043 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 Q N -0.257 119.583 119.800 0.067 0.000 2.124 29 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 29 Q C 2.329 178.521 176.000 0.321 0.000 0.977 29 Q CA 1.569 57.492 55.803 0.200 0.000 0.850 29 Q CB -0.844 28.001 28.738 0.178 0.000 0.901 29 Q HN 0.496 nan 8.270 nan 0.000 0.429 30 V N 1.817 121.879 119.914 0.247 0.000 2.358 30 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 30 V C 1.740 177.930 176.094 0.161 0.000 1.047 30 V CA 1.890 64.311 62.300 0.202 0.000 1.035 30 V CB -0.552 31.359 31.823 0.146 0.000 0.658 30 V HN 0.234 nan 8.190 nan 0.000 0.452 31 D N -0.914 119.569 120.400 0.138 0.000 2.149 31 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 31 D C 1.942 178.320 176.300 0.130 0.000 0.990 31 D CA 1.489 55.552 54.000 0.106 0.000 0.839 31 D CB -0.286 40.566 40.800 0.087 0.000 0.948 31 D HN 0.546 nan 8.370 nan 0.000 0.460 32 Y N 1.278 121.610 120.300 0.054 0.000 2.181 32 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 32 Y C 2.239 178.155 175.900 0.027 0.000 1.146 32 Y CA 0.962 59.091 58.100 0.048 0.000 1.164 32 Y CB -0.403 38.135 38.460 0.130 0.000 0.982 32 Y HN -0.072 nan 8.280 nan 0.000 0.515 33 I N -1.384 119.284 120.570 0.163 0.000 2.163 33 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 33 I C 2.208 178.289 176.117 -0.060 0.000 1.085 33 I CA 1.423 62.815 61.300 0.153 0.000 1.347 33 I CB -0.575 37.572 38.000 0.245 0.000 1.044 33 I HN 0.033 nan 8.210 nan 0.000 0.408 34 V N 0.845 120.741 119.914 -0.030 0.000 2.379 34 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 34 V C 2.660 178.664 176.094 -0.150 0.000 1.044 34 V CA 1.793 64.059 62.300 -0.057 0.000 1.036 34 V CB -0.890 30.930 31.823 -0.004 0.000 0.664 34 V HN 0.486 nan 8.190 nan 0.000 0.453 35 A N 0.068 122.779 122.820 -0.182 0.000 2.019 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 35 A C 1.947 179.300 177.584 -0.384 0.000 1.164 35 A CA 1.820 53.725 52.037 -0.220 0.000 0.644 35 A CB -0.495 18.409 19.000 -0.159 0.000 0.805 35 A HN 0.616 nan 8.150 nan 0.000 0.449 36 N N -1.141 117.156 118.700 -0.671 0.000 2.336 36 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 36 N C 1.041 176.057 175.510 -0.824 0.000 1.113 36 N CA 0.859 53.299 53.050 -1.016 0.000 0.858 36 N CB 0.409 37.615 38.487 -2.135 0.000 0.970 36 N HN 0.594 nan 8.380 nan 0.000 0.471 37 G N 0.762 109.285 108.800 -0.462 0.000 2.160 37 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.251 37 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.251 37 G C -0.185 174.695 174.900 -0.033 0.000 1.008 37 G CA -0.155 44.826 45.100 -0.198 0.000 0.724 37 G HN 0.203 nan 8.290 nan 0.000 0.514 38 W N -0.491 120.803 121.300 -0.009 0.000 2.183 38 W HA 0.658 5.318 4.660 -0.000 0.000 0.348 38 W C 0.816 177.358 176.519 0.038 0.000 1.257 38 W CA -1.512 55.844 57.345 0.018 0.000 1.324 38 W CB 0.158 29.608 29.460 -0.016 0.000 1.144 38 W HN 0.061 nan 8.180 nan 0.000 0.622 39 I N 4.191 124.953 120.570 0.320 0.000 2.297 39 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 39 I C -1.935 174.243 176.117 0.102 0.000 1.033 39 I CA -1.883 59.533 61.300 0.193 0.000 1.253 39 I CB 0.585 38.719 38.000 0.224 0.000 1.396 39 I HN -0.177 nan 8.210 nan 0.000 0.476 40 P HA 0.165 nan 4.420 nan 0.000 0.275 40 P C -0.779 176.507 177.300 -0.022 0.000 1.228 40 P CA -0.403 62.696 63.100 -0.002 0.000 0.786 40 P CB 1.047 32.765 31.700 0.030 0.000 0.927 41 C N 3.370 122.638 119.300 -0.054 0.000 3.171 41 C HA 0.596 5.056 4.460 -0.000 0.000 0.336 41 C C -1.469 173.536 174.990 0.026 0.000 1.198 41 C CA -0.517 58.518 59.018 0.028 0.000 1.319 41 C CB 0.306 28.124 27.740 0.131 0.000 1.682 41 C HN 0.454 nan 8.230 nan 0.000 0.497 42 L N 3.723 125.038 121.223 0.153 0.000 2.334 42 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 42 L C -0.160 176.885 176.870 0.292 0.000 1.013 42 L CA -0.132 54.809 54.840 0.169 0.000 0.816 42 L CB 1.667 43.821 42.059 0.159 0.000 1.278 42 L HN 0.664 nan 8.230 nan 0.000 0.431 43 E N 2.073 122.439 120.200 0.277 0.000 2.343 43 E HA 0.644 4.993 4.350 -0.000 0.000 0.270 43 E C -1.562 175.363 176.600 0.542 0.000 0.895 43 E CA -0.661 55.959 56.400 0.367 0.000 0.767 43 E CB 2.903 32.768 29.700 0.275 0.000 1.248 43 E HN 0.383 nan 8.360 nan 0.000 0.440 44 F N -0.626 119.488 119.950 0.273 0.000 2.643 44 F HA 0.925 5.452 4.527 -0.000 0.000 0.314 44 F C -1.425 174.169 175.800 -0.343 0.000 1.096 44 F CA -1.075 56.925 58.000 -0.000 0.000 0.953 44 F CB 1.525 40.425 39.000 -0.167 0.000 1.345 44 F HN 0.506 nan 8.300 nan 0.000 0.468 45 A N 1.230 123.704 122.820 -0.577 0.000 2.566 45 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 45 A C -1.009 176.361 177.584 -0.357 0.000 1.059 45 A CA -0.735 50.852 52.037 -0.750 0.000 0.691 45 A CB 1.159 19.218 19.000 -1.568 0.000 1.282 45 A HN 1.049 nan 8.150 nan 0.000 0.401 46 E N 1.593 121.678 120.200 -0.191 0.000 2.425 46 E HA 0.437 4.787 4.350 -0.000 0.000 0.258 46 E C 1.147 177.748 176.600 0.000 0.000 1.151 46 E CA -0.045 56.330 56.400 -0.042 0.000 0.958 46 E CB 0.794 30.494 29.700 0.001 0.000 0.968 46 E HN 0.947 nan 8.360 nan 0.000 0.451 47 A N 2.402 125.289 122.820 0.110 0.000 1.948 47 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 47 A C 1.610 179.275 177.584 0.136 0.000 1.177 47 A CA 1.964 54.144 52.037 0.237 0.000 0.636 47 A CB -0.660 18.478 19.000 0.231 0.000 0.815 47 A HN 0.745 nan 8.150 nan 0.000 0.449 48 D N -0.441 120.006 120.400 0.079 0.000 2.310 48 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 48 D C 1.081 177.399 176.300 0.029 0.000 0.965 48 D CA 0.840 54.880 54.000 0.067 0.000 0.879 48 D CB 0.021 40.853 40.800 0.054 0.000 0.921 48 D HN 0.397 nan 8.370 nan 0.000 0.510 49 K N -0.113 120.261 120.400 -0.044 0.000 2.455 49 K HA 0.346 4.666 4.320 -0.000 0.000 0.206 49 K C 1.082 177.576 176.600 -0.176 0.000 1.027 49 K CA -0.109 56.124 56.287 -0.089 0.000 1.113 49 K CB 1.445 33.864 32.500 -0.135 0.000 0.850 49 K HN -0.048 nan 8.250 nan 0.000 0.503 50 A N 0.212 122.907 122.820 -0.209 0.000 1.943 50 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 50 A C 0.368 177.818 177.584 -0.223 0.000 1.181 50 A CA 0.685 52.499 52.037 -0.372 0.000 0.653 50 A CB -0.015 18.488 19.000 -0.828 0.000 0.833 50 A HN 0.183 nan 8.150 nan 0.000 0.451 51 Y N -1.387 118.899 120.300 -0.025 0.000 2.420 51 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 51 Y C 0.500 176.377 175.900 -0.038 0.000 1.094 51 Y CA -1.036 57.010 58.100 -0.090 0.000 1.126 51 Y CB 1.340 39.722 38.460 -0.131 0.000 1.217 51 Y HN -0.108 nan 8.280 nan 0.000 0.462 52 V N 3.472 123.441 119.914 0.092 0.000 2.752 52 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 52 V C 0.190 176.328 176.094 0.075 0.000 1.099 52 V CA 0.932 63.249 62.300 0.028 0.000 1.240 52 V CB 0.082 31.819 31.823 -0.143 0.000 0.887 52 V HN 0.925 nan 8.190 nan 0.000 0.499 53 S N 3.998 119.768 115.700 0.117 0.000 2.776 53 S HA 0.540 5.010 4.470 -0.000 0.000 0.292 53 S C -0.125 174.580 174.600 0.175 0.000 1.187 53 S CA -0.837 57.439 58.200 0.127 0.000 0.834 53 S CB 1.925 65.184 63.200 0.098 0.000 1.199 53 S HN 0.563 nan 8.310 nan 0.000 0.514 54 N N 0.529 119.306 118.700 0.130 0.000 2.159 54 N HA 0.084 4.824 4.740 -0.000 0.000 0.217 54 N C 1.267 176.791 175.510 0.023 0.000 1.223 54 N CA 0.332 53.448 53.050 0.109 0.000 0.896 54 N CB 0.266 38.800 38.487 0.078 0.000 1.064 54 N HN 0.821 nan 8.380 nan 0.000 0.518 55 E N 0.866 121.084 120.200 0.029 0.000 2.171 55 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 55 E C 0.839 177.374 176.600 -0.107 0.000 0.997 55 E CA 1.176 57.562 56.400 -0.023 0.000 0.810 55 E CB -0.292 29.413 29.700 0.008 0.000 0.738 55 E HN -0.026 nan 8.360 nan 0.000 0.467 56 S N 0.964 116.591 115.700 -0.121 0.000 2.481 56 S HA 0.140 4.610 4.470 -0.000 0.000 0.231 56 S C 1.946 176.008 174.600 -0.896 0.000 0.996 56 S CA 0.616 58.627 58.200 -0.314 0.000 0.942 56 S CB -0.051 63.080 63.200 -0.116 0.000 0.768 56 S HN 0.536 nan 8.310 nan 0.000 0.520 57 A N 1.302 123.577 122.820 -0.909 0.000 2.121 57 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 57 A C 1.865 179.082 177.584 -0.612 0.000 1.154 57 A CA 0.546 51.874 52.037 -1.182 0.000 0.679 57 A CB -0.641 18.065 19.000 -0.489 0.000 0.795 57 A HN 0.538 nan 8.150 nan 0.000 0.458 58 I N -0.710 119.633 120.570 -0.378 0.000 2.423 58 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 58 I C 2.127 178.156 176.117 -0.146 0.000 1.151 58 I CA 1.193 62.377 61.300 -0.192 0.000 1.421 58 I CB -0.047 37.879 38.000 -0.124 0.000 1.079 58 I HN 0.314 nan 8.210 nan 0.000 0.431 59 R N -0.363 120.013 120.500 -0.207 0.000 2.310 59 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 59 R C 0.149 176.570 176.300 0.202 0.000 0.933 59 R CA -0.002 56.088 56.100 -0.017 0.000 1.054 59 R CB -0.001 30.304 30.300 0.009 0.000 0.985 59 R HN 0.252 nan 8.270 nan 0.000 0.489 60 F N -0.404 119.483 119.950 -0.104 0.000 2.399 60 F HA 0.319 4.846 4.527 -0.000 0.000 0.328 60 F C 1.662 177.418 175.800 -0.074 0.000 1.084 60 F CA -1.305 56.628 58.000 -0.113 0.000 1.053 60 F CB 1.058 39.964 39.000 -0.156 0.000 1.209 60 F HN 0.004 nan 8.300 nan 0.000 0.502 61 G N 0.157 109.022 108.800 0.108 0.000 2.679 61 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.202 61 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.202 61 G C -0.052 174.879 174.900 0.050 0.000 1.566 61 G CA -0.440 44.687 45.100 0.044 0.000 1.074 61 G HN 0.509 nan 8.290 nan 0.000 0.564 62 S N 0.486 116.192 115.700 0.009 0.000 3.324 62 S HA 0.258 4.728 4.470 -0.000 0.000 0.229 62 S C 0.705 175.296 174.600 -0.015 0.000 1.417 62 S CA -0.077 58.128 58.200 0.009 0.000 1.211 62 S CB -0.113 63.087 63.200 0.001 0.000 1.157 62 S HN 0.837 nan 8.310 nan 0.000 0.491 63 V N -1.178 118.716 119.914 -0.033 0.000 2.991 63 V HA 0.278 4.398 4.120 -0.000 0.000 0.355 63 V C 1.227 177.271 176.094 -0.084 0.000 1.384 63 V CA -0.019 62.211 62.300 -0.118 0.000 1.171 63 V CB -0.228 31.440 31.823 -0.258 0.000 1.190 63 V HN 0.496 nan 8.190 nan 0.000 0.540 64 S N -1.123 114.626 115.700 0.083 0.000 2.522 64 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 64 S C 0.920 175.545 174.600 0.043 0.000 0.986 64 S CA 0.400 58.709 58.200 0.182 0.000 0.929 64 S CB -0.972 62.333 63.200 0.175 0.000 0.769 64 S HN 0.623 nan 8.310 nan 0.000 0.529 65 C N 2.523 121.823 119.300 -0.000 0.000 2.409 65 C HA 0.153 4.613 4.460 -0.000 0.000 0.398 65 C C 1.404 176.360 174.990 -0.056 0.000 1.507 65 C CA 0.059 59.061 59.018 -0.027 0.000 1.460 65 C CB -2.188 25.546 27.740 -0.010 0.000 2.472 65 C HN 0.822 nan 8.230 nan 0.000 0.614 66 L N 2.387 123.529 121.223 -0.136 0.000 4.232 66 L HA -0.240 4.100 4.340 -0.000 0.000 0.415 66 L C 0.041 176.769 176.870 -0.237 0.000 1.168 66 L CA 0.464 55.222 54.840 -0.136 0.000 0.966 66 L CB -1.712 40.361 42.059 0.023 0.000 2.052 66 L HN 0.822 nan 8.230 nan 0.000 0.887 67 Y N 0.266 120.287 120.300 -0.464 0.000 2.328 67 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 67 Y C -0.216 175.309 175.900 -0.626 0.000 1.008 67 Y CA -0.480 57.441 58.100 -0.298 0.000 1.129 67 Y CB 0.691 39.181 38.460 0.051 0.000 1.185 67 Y HN 0.011 nan 8.280 nan 0.000 0.476 68 Y N 3.624 123.609 120.300 -0.525 0.000 2.470 68 Y HA 0.263 4.813 4.550 -0.000 0.000 0.341 68 Y C -0.402 175.214 175.900 -0.473 0.000 1.021 68 Y CA -1.518 56.402 58.100 -0.300 0.000 1.025 68 Y CB 1.248 39.620 38.460 -0.146 0.000 1.266 68 Y HN 0.556 nan 8.280 nan 0.000 0.448 69 D N 2.359 122.742 120.400 -0.028 0.000 2.357 69 D HA 0.077 4.717 4.640 -0.000 0.000 0.242 69 D C 0.023 176.356 176.300 0.055 0.000 1.153 69 D CA 0.448 54.463 54.000 0.025 0.000 0.918 69 D CB 0.577 41.456 40.800 0.130 0.000 1.181 69 D HN 0.702 nan 8.370 nan 0.000 0.435 70 N N 0.295 119.046 118.700 0.084 0.000 2.850 70 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 70 N C 0.915 176.516 175.510 0.151 0.000 1.060 70 N CA 0.565 53.699 53.050 0.141 0.000 0.825 70 N CB -0.859 37.704 38.487 0.128 0.000 1.132 70 N HN 0.476 nan 8.380 nan 0.000 0.564 71 R N -0.573 119.925 120.500 -0.003 0.000 2.062 71 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 71 R C 0.123 176.343 176.300 -0.133 0.000 1.125 71 R CA 0.858 56.867 56.100 -0.152 0.000 0.966 71 R CB -0.074 30.045 30.300 -0.302 0.000 0.861 71 R HN 0.173 nan 8.270 nan 0.000 0.433 72 Y N -0.053 120.285 120.300 0.063 0.000 2.526 72 Y HA -0.109 4.441 4.550 -0.000 0.000 0.330 72 Y C 0.407 176.483 175.900 0.293 0.000 1.156 72 Y CA -0.204 57.955 58.100 0.099 0.000 1.419 72 Y CB 0.142 38.638 38.460 0.060 0.000 1.250 72 Y HN 0.015 nan 8.280 nan 0.000 0.540 73 W N 0.484 121.834 121.300 0.085 0.000 2.848 73 W HA 0.468 5.128 4.660 -0.000 0.000 0.396 73 W C -0.309 176.114 176.519 -0.159 0.000 1.553 73 W CA -1.353 55.953 57.345 -0.066 0.000 1.488 73 W CB 0.240 29.648 29.460 -0.086 0.000 1.732 73 W HN 0.129 nan 8.180 nan 0.000 0.681 74 T N 2.354 116.781 114.554 -0.212 0.000 2.767 74 T HA 0.303 4.653 4.350 -0.000 0.000 0.288 74 T C 0.089 174.588 174.700 -0.334 0.000 0.963 74 T CA -0.554 61.271 62.100 -0.458 0.000 1.019 74 T CB 0.475 68.753 68.868 -0.982 0.000 0.923 74 T HN 0.182 nan 8.240 nan 0.000 0.468 75 M N 4.164 123.729 119.600 -0.057 0.000 2.238 75 M HA 0.145 4.625 4.480 -0.000 0.000 0.350 75 M C -0.369 176.134 176.300 0.338 0.000 1.321 75 M CA -0.272 55.111 55.300 0.139 0.000 1.097 75 M CB 0.475 33.138 32.600 0.105 0.000 1.713 75 M HN 0.686 nan 8.290 nan 0.000 0.455 76 W N 8.672 130.159 121.300 0.312 0.000 2.387 76 W HA 0.208 4.868 4.660 -0.000 0.000 0.310 76 W C -0.152 176.482 176.519 0.192 0.000 1.181 76 W CA -0.324 57.233 57.345 0.354 0.000 1.333 76 W CB 0.466 30.102 29.460 0.292 0.000 1.286 76 W HN 0.881 nan 8.180 nan 0.000 0.455 77 K N 1.876 122.061 120.400 -0.357 0.000 1.779 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.128 77 K C -0.317 176.243 176.600 -0.066 0.000 1.288 77 K CA 1.401 57.505 56.287 -0.304 0.000 0.398 77 K CB -1.352 30.891 32.500 -0.429 0.000 0.609 77 K HN 0.530 nan 8.250 nan 0.000 0.874 78 L N 1.246 122.450 121.223 -0.031 0.000 2.309 78 L HA 0.482 4.822 4.340 -0.000 0.000 0.261 78 L C -2.375 174.467 176.870 -0.047 0.000 1.021 78 L CA -2.346 52.501 54.840 0.012 0.000 0.823 78 L CB 1.743 43.842 42.059 0.066 0.000 1.366 78 L HN 0.348 nan 8.230 nan 0.000 0.423 79 P HA 0.077 nan 4.420 nan 0.000 0.266 79 P C -0.679 176.267 177.300 -0.590 0.000 1.195 79 P CA 0.254 63.125 63.100 -0.382 0.000 0.768 79 P CB 0.317 31.614 31.700 -0.672 0.000 0.838 80 M N 2.962 122.373 119.600 -0.315 0.000 3.422 80 M HA 0.209 4.689 4.480 -0.000 0.000 0.248 80 M C -0.468 175.761 176.300 -0.119 0.000 1.433 80 M CA -0.163 55.047 55.300 -0.149 0.000 1.592 80 M CB -0.837 31.754 32.600 -0.015 0.000 1.078 80 M HN 0.179 nan 8.290 nan 0.000 0.578 81 F N 0.797 120.802 119.950 0.090 0.000 2.572 81 F HA 0.314 4.841 4.527 -0.000 0.000 0.370 81 F C 1.615 177.453 175.800 0.063 0.000 1.103 81 F CA 0.904 58.951 58.000 0.078 0.000 1.286 81 F CB 0.120 39.154 39.000 0.056 0.000 1.105 81 F HN 0.782 nan 8.300 nan 0.000 0.583 82 G N 0.799 109.745 108.800 0.243 0.000 2.184 82 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 82 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 82 G C 0.298 175.258 174.900 0.101 0.000 0.975 82 G CA -0.152 45.036 45.100 0.146 0.000 0.642 82 G HN 0.951 nan 8.290 nan 0.000 0.536 83 C N 1.310 120.667 119.300 0.095 0.000 2.648 83 C HA 0.650 5.110 4.460 -0.000 0.000 0.415 83 C C 1.625 176.647 174.990 0.054 0.000 1.366 83 C CA 0.242 59.301 59.018 0.067 0.000 1.756 83 C CB -0.397 27.378 27.740 0.059 0.000 2.549 83 C HN 0.497 nan 8.230 nan 0.000 0.597 84 R N 2.309 122.834 120.500 0.042 0.000 2.600 84 R HA 0.210 4.550 4.340 -0.000 0.000 0.392 84 R C -0.893 175.421 176.300 0.024 0.000 1.032 84 R CA -0.167 55.948 56.100 0.026 0.000 1.139 84 R CB 0.248 30.560 30.300 0.020 0.000 1.400 84 R HN 0.711 nan 8.270 nan 0.000 0.566 85 D N 0.539 120.958 120.400 0.033 0.000 2.469 85 D HA 0.231 4.871 4.640 -0.000 0.000 0.251 85 D C -1.996 174.326 176.300 0.038 0.000 1.173 85 D CA -2.434 51.585 54.000 0.032 0.000 0.882 85 D CB 2.083 42.902 40.800 0.032 0.000 1.129 85 D HN -0.220 nan 8.370 nan 0.000 0.549 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.638 178.964 177.300 0.044 0.000 1.148 86 P CA 0.856 63.983 63.100 0.046 0.000 0.822 86 P CB 0.158 31.885 31.700 0.045 0.000 0.784 87 M N -0.948 118.674 119.600 0.037 0.000 2.159 87 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 87 M C 2.150 178.473 176.300 0.038 0.000 1.063 87 M CA 1.578 56.898 55.300 0.033 0.000 1.110 87 M CB -1.680 30.937 32.600 0.028 0.000 1.374 87 M HN 0.097 nan 8.290 nan 0.000 0.411 88 Q N -0.283 119.543 119.800 0.043 0.000 2.084 88 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 88 Q C 2.113 178.149 176.000 0.059 0.000 0.978 88 Q CA 1.506 57.340 55.803 0.051 0.000 0.844 88 Q CB 0.086 28.855 28.738 0.053 0.000 0.898 88 Q HN 0.350 nan 8.270 nan 0.000 0.426 89 V N 0.930 120.877 119.914 0.055 0.000 2.295 89 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 89 V C 2.240 178.360 176.094 0.044 0.000 1.049 89 V CA 1.533 63.866 62.300 0.056 0.000 1.024 89 V CB -0.576 31.281 31.823 0.056 0.000 0.648 89 V HN 0.367 nan 8.190 nan 0.000 0.447 90 L N -0.563 120.684 121.223 0.040 0.000 2.079 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 90 L C 2.814 179.693 176.870 0.015 0.000 1.081 90 L CA 1.663 56.519 54.840 0.027 0.000 0.752 90 L CB -0.614 41.463 42.059 0.029 0.000 0.896 90 L HN 0.233 nan 8.230 nan 0.000 0.433 91 R N -0.411 120.107 120.500 0.028 0.000 2.096 91 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 91 R C 2.214 178.537 176.300 0.039 0.000 1.127 91 R CA 0.940 57.059 56.100 0.031 0.000 0.968 91 R CB -0.148 30.178 30.300 0.044 0.000 0.861 91 R HN 0.334 nan 8.270 nan 0.000 0.440 92 E N 0.762 121.001 120.200 0.064 0.000 2.107 92 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 92 E C 2.049 178.598 176.600 -0.086 0.000 0.982 92 E CA 0.823 57.284 56.400 0.101 0.000 0.809 92 E CB -0.128 29.693 29.700 0.202 0.000 0.756 92 E HN 0.357 nan 8.360 nan 0.000 0.459 93 I N 0.546 121.064 120.570 -0.085 0.000 2.118 93 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 93 I C 2.427 178.434 176.117 -0.183 0.000 1.070 93 I CA 0.988 62.199 61.300 -0.148 0.000 1.327 93 I CB -0.512 37.444 38.000 -0.072 0.000 1.034 93 I HN -0.052 nan 8.210 nan 0.000 0.405 94 V N 1.114 120.962 119.914 -0.110 0.000 2.255 94 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 94 V C 2.735 178.737 176.094 -0.153 0.000 1.051 94 V CA 2.220 64.457 62.300 -0.105 0.000 1.018 94 V CB -1.078 30.715 31.823 -0.051 0.000 0.641 94 V HN 0.539 nan 8.190 nan 0.000 0.445 95 A N -1.242 121.502 122.820 -0.127 0.000 1.902 95 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 95 A C 2.423 179.745 177.584 -0.437 0.000 1.181 95 A CA 2.123 54.100 52.037 -0.099 0.000 0.623 95 A CB -1.166 17.926 19.000 0.154 0.000 0.818 95 A HN 0.632 nan 8.150 nan 0.000 0.443 96 C N -0.083 118.665 119.300 -0.920 0.000 2.436 96 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 96 C C 3.239 177.775 174.990 -0.757 0.000 1.241 96 C CA 2.378 60.425 59.018 -1.618 0.000 1.721 96 C CB -1.443 25.327 27.740 -1.616 0.000 2.043 96 C HN 0.747 nan 8.230 nan 0.000 0.472 97 T N -0.870 113.410 114.554 -0.457 0.000 2.803 97 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 97 T C 1.874 176.441 174.700 -0.221 0.000 1.052 97 T CA 1.950 63.890 62.100 -0.267 0.000 1.136 97 T CB -0.544 68.209 68.868 -0.191 0.000 0.864 97 T HN 0.741 nan 8.240 nan 0.000 0.467 98 K N 1.408 121.671 120.400 -0.229 0.000 2.057 98 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 98 K C 2.599 179.068 176.600 -0.218 0.000 1.050 98 K CA 1.080 57.261 56.287 -0.177 0.000 0.935 98 K CB -0.535 31.887 32.500 -0.131 0.000 0.715 98 K HN 0.410 nan 8.250 nan 0.000 0.439 99 A N 0.047 122.690 122.820 -0.295 0.000 1.968 99 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 99 A C 0.502 177.628 177.584 -0.763 0.000 1.169 99 A CA 0.781 52.554 52.037 -0.440 0.000 0.638 99 A CB -0.059 18.765 19.000 -0.292 0.000 0.812 99 A HN 0.282 nan 8.150 nan 0.000 0.446 100 F N -0.349 119.432 119.950 -0.281 0.000 2.531 100 F HA 0.310 4.837 4.527 -0.000 0.000 0.333 100 F C -1.722 173.955 175.800 -0.205 0.000 1.292 100 F CA -1.800 56.052 58.000 -0.247 0.000 1.184 100 F CB 1.535 40.303 39.000 -0.388 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.097 nan 4.420 nan 0.000 0.223 101 P C 0.363 177.623 177.300 -0.067 0.000 1.151 101 P CA 1.279 64.332 63.100 -0.078 0.000 0.787 101 P CB 0.457 32.107 31.700 -0.083 0.000 0.788 102 D N -0.619 119.764 120.400 -0.029 0.000 2.368 102 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 102 D C 0.720 176.975 176.300 -0.074 0.000 1.112 102 D CA 0.019 53.990 54.000 -0.049 0.000 0.834 102 D CB 0.651 41.446 40.800 -0.009 0.000 0.953 102 D HN 0.130 nan 8.370 nan 0.000 0.505 103 A N 0.093 122.879 122.820 -0.057 0.000 2.294 103 A HA 0.511 4.831 4.320 -0.000 0.000 0.330 103 A C -0.796 176.671 177.584 -0.195 0.000 1.133 103 A CA -0.507 51.490 52.037 -0.066 0.000 0.836 103 A CB 0.713 19.743 19.000 0.050 0.000 1.190 103 A HN -0.008 nan 8.150 nan 0.000 0.492 104 Y N 0.210 120.376 120.300 -0.223 0.000 2.359 104 Y HA 0.411 4.961 4.550 -0.000 0.000 0.330 104 Y C 0.248 176.075 175.900 -0.122 0.000 1.143 104 Y CA 0.495 58.438 58.100 -0.262 0.000 1.318 104 Y CB 1.137 39.338 38.460 -0.431 0.000 1.234 104 Y HN 0.315 nan 8.280 nan 0.000 0.522 105 V N 4.947 124.942 119.914 0.135 0.000 2.588 105 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 105 V C -0.641 175.565 176.094 0.188 0.000 1.042 105 V CA -1.155 61.261 62.300 0.194 0.000 0.877 105 V CB 1.859 33.690 31.823 0.012 0.000 0.996 105 V HN 0.777 nan 8.190 nan 0.000 0.425 106 R N 3.788 124.418 120.500 0.217 0.000 2.686 106 R HA 0.845 5.185 4.340 -0.000 0.000 0.286 106 R C -1.639 174.570 176.300 -0.153 0.000 0.969 106 R CA -0.875 55.205 56.100 -0.033 0.000 0.898 106 R CB 2.209 32.418 30.300 -0.151 0.000 1.183 106 R HN 0.534 nan 8.270 nan 0.000 0.456 107 L N 3.549 124.543 121.223 -0.382 0.000 2.289 107 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 107 L C -0.587 175.991 176.870 -0.487 0.000 1.049 107 L CA -0.429 54.155 54.840 -0.427 0.000 0.804 107 L CB 1.717 43.436 42.059 -0.568 0.000 1.195 107 L HN 0.671 nan 8.230 nan 0.000 0.428 108 V N 2.280 121.978 119.914 -0.360 0.000 3.126 108 V HA 1.069 5.189 4.120 -0.000 0.000 0.314 108 V C -0.624 175.207 176.094 -0.438 0.000 1.138 108 V CA -0.202 61.840 62.300 -0.430 0.000 1.034 108 V CB 1.460 32.976 31.823 -0.511 0.000 1.075 108 V HN 1.159 nan 8.190 nan 0.000 0.442 109 A N 1.514 124.029 122.820 -0.507 0.000 2.515 109 A HA 0.925 5.245 4.320 -0.000 0.000 0.298 109 A C -1.496 175.753 177.584 -0.559 0.000 1.059 109 A CA -0.455 51.340 52.037 -0.404 0.000 0.698 109 A CB 1.506 20.470 19.000 -0.060 0.000 1.289 109 A HN 0.856 nan 8.150 nan 0.000 0.404 110 F N 0.895 120.810 119.950 -0.058 0.000 2.480 110 F HA 0.511 5.038 4.527 -0.000 0.000 0.329 110 F C 0.107 175.875 175.800 -0.055 0.000 1.091 110 F CA -0.561 57.392 58.000 -0.079 0.000 0.972 110 F CB 1.981 40.978 39.000 -0.005 0.000 1.150 110 F HN 0.545 nan 8.300 nan 0.000 0.467 111 D N 1.881 122.323 120.400 0.069 0.000 2.303 111 D HA 0.113 4.753 4.640 -0.000 0.000 0.236 111 D C 0.496 176.884 176.300 0.146 0.000 1.068 111 D CA -0.398 53.663 54.000 0.102 0.000 0.830 111 D CB 0.779 41.539 40.800 -0.066 0.000 1.109 111 D HN 0.571 nan 8.370 nan 0.000 0.496 112 N N 3.350 122.157 118.700 0.178 0.000 2.412 112 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 112 N C 0.750 176.312 175.510 0.086 0.000 1.101 112 N CA 0.456 53.580 53.050 0.124 0.000 0.881 112 N CB 0.237 38.805 38.487 0.135 0.000 0.969 112 N HN 0.372 nan 8.380 nan 0.000 0.459 113 Q N 1.049 120.908 119.800 0.098 0.000 2.123 113 Q HA 0.100 4.440 4.340 -0.000 0.000 0.196 113 Q C 1.333 177.367 176.000 0.057 0.000 0.958 113 Q CA 1.075 56.922 55.803 0.075 0.000 0.841 113 Q CB -0.034 28.757 28.738 0.088 0.000 0.915 113 Q HN 0.460 nan 8.270 nan 0.000 0.455 114 K N 0.653 121.088 120.400 0.058 0.000 2.365 114 K HA -0.005 4.315 4.320 -0.000 0.000 0.197 114 K C 0.179 176.795 176.600 0.027 0.000 1.042 114 K CA -0.046 56.262 56.287 0.035 0.000 0.987 114 K CB 0.224 32.738 32.500 0.023 0.000 0.779 114 K HN 0.138 nan 8.250 nan 0.000 0.484 115 Q N 0.872 120.694 119.800 0.038 0.000 2.447 115 Q HA -0.196 4.144 4.340 -0.000 0.000 0.348 115 Q C -1.664 174.356 176.000 0.034 0.000 1.421 115 Q CA 0.135 55.956 55.803 0.030 0.000 0.978 115 Q CB -0.927 27.818 28.738 0.011 0.000 1.191 115 Q HN 0.106 nan 8.270 nan 0.000 0.371 116 V N 1.294 121.242 119.914 0.058 0.000 3.077 116 V HA 0.286 4.406 4.120 -0.000 0.000 0.299 116 V C -0.916 175.244 176.094 0.109 0.000 1.276 116 V CA -0.572 61.766 62.300 0.063 0.000 0.993 116 V CB 2.158 33.979 31.823 -0.003 0.000 1.076 116 V HN 0.497 nan 8.190 nan 0.000 0.434 117 Q N 2.846 122.733 119.800 0.144 0.000 2.300 117 Q HA 0.220 4.560 4.340 -0.000 0.000 0.280 117 Q C 0.172 176.044 176.000 -0.213 0.000 1.033 117 Q CA 0.593 56.367 55.803 -0.047 0.000 0.903 117 Q CB 0.945 29.617 28.738 -0.109 0.000 1.195 117 Q HN 0.760 nan 8.270 nan 0.000 0.386 118 I N 4.091 124.431 120.570 -0.383 0.000 4.181 118 I HA 0.213 4.383 4.170 -0.000 0.000 0.331 118 I C -0.277 175.576 176.117 -0.440 0.000 1.312 118 I CA 0.072 61.059 61.300 -0.521 0.000 1.146 118 I CB 0.685 38.080 38.000 -1.008 0.000 1.074 118 I HN 0.771 nan 8.210 nan 0.000 0.402 119 M N -0.625 118.774 119.600 -0.335 0.000 2.682 119 M HA 0.705 5.185 4.480 -0.000 0.000 0.272 119 M C -1.459 174.736 176.300 -0.175 0.000 1.232 119 M CA -0.354 54.854 55.300 -0.154 0.000 0.849 119 M CB 2.088 34.706 32.600 0.031 0.000 1.695 119 M HN -0.135 nan 8.290 nan 0.000 0.481 120 G N 2.285 111.039 108.800 -0.076 0.000 2.503 120 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 120 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 120 G C -1.994 172.910 174.900 0.007 0.000 1.575 120 G CA -0.466 44.530 45.100 -0.173 0.000 0.890 120 G HN 1.545 nan 8.290 nan 0.000 0.612 121 F N 0.045 119.972 119.950 -0.039 0.000 2.703 121 F HA 0.747 5.274 4.527 -0.000 0.000 0.308 121 F C -1.362 174.451 175.800 0.022 0.000 1.126 121 F CA -1.604 56.415 58.000 0.032 0.000 0.959 121 F CB 1.219 40.346 39.000 0.211 0.000 1.297 121 F HN 0.550 nan 8.300 nan 0.000 0.441 122 L N 2.736 124.090 121.223 0.219 0.000 2.410 122 L HA 0.475 4.814 4.340 -0.000 0.000 0.273 122 L C 0.697 177.648 176.870 0.134 0.000 1.152 122 L CA 0.205 55.075 54.840 0.051 0.000 0.855 122 L CB 1.569 43.566 42.059 -0.103 0.000 1.129 122 L HN 0.809 nan 8.230 nan 0.000 0.463 123 V N 1.110 121.041 119.914 0.029 0.000 3.645 123 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 123 V C 0.119 176.189 176.094 -0.039 0.000 1.356 123 V CA 0.153 62.479 62.300 0.042 0.000 1.051 123 V CB -0.275 31.561 31.823 0.022 0.000 0.828 123 V HN 0.855 nan 8.190 nan 0.000 0.441 124 Q N 1.664 121.412 119.800 -0.088 0.000 2.320 124 Q HA 0.541 4.881 4.340 -0.000 0.000 0.272 124 Q C -1.230 174.616 176.000 -0.257 0.000 1.023 124 Q CA -0.773 54.936 55.803 -0.156 0.000 0.855 124 Q CB 2.616 31.269 28.738 -0.142 0.000 1.367 124 Q HN 0.698 nan 8.270 nan 0.000 0.406 125 R N 2.212 122.491 120.500 -0.369 0.000 2.803 125 R HA 0.716 5.056 4.340 -0.000 0.000 0.276 125 R C -2.629 173.356 176.300 -0.524 0.000 0.978 125 R CA -1.822 53.889 56.100 -0.648 0.000 0.939 125 R CB 1.467 31.391 30.300 -0.626 0.000 1.179 125 R HN 0.340 nan 8.270 nan 0.000 0.472 126 P HA -0.022 nan 4.420 nan 0.000 0.266 126 P C -0.028 177.174 177.300 -0.162 0.000 1.195 126 P CA -0.345 62.559 63.100 -0.327 0.000 0.768 126 P CB 0.891 32.406 31.700 -0.308 0.000 0.838 127 K N 0.720 121.073 120.400 -0.078 0.000 2.283 127 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 127 K C 1.969 178.601 176.600 0.052 0.000 1.048 127 K CA 1.670 57.958 56.287 0.003 0.000 0.948 127 K CB -1.047 31.452 32.500 -0.002 0.000 0.742 127 K HN 0.770 nan 8.250 nan 0.000 0.458 128 S N -0.152 115.566 115.700 0.030 0.000 2.593 128 S HA 0.298 4.768 4.470 -0.000 0.000 0.217 128 S C 0.904 175.571 174.600 0.112 0.000 0.966 128 S CA 0.067 58.302 58.200 0.059 0.000 0.914 128 S CB -0.107 63.115 63.200 0.037 0.000 0.776 128 S HN 0.372 nan 8.310 nan 0.000 0.523 129 A N 1.088 124.001 122.820 0.156 0.000 2.492 129 A HA 0.614 4.934 4.320 -0.000 0.000 0.254 129 A C 1.156 178.961 177.584 0.368 0.000 1.091 129 A CA 0.066 52.279 52.037 0.293 0.000 0.768 129 A CB -0.000 19.190 19.000 0.317 0.000 1.028 129 A HN 0.748 nan 8.150 nan 0.000 0.498 130 R N 1.672 122.334 120.500 0.270 0.000 2.535 130 R HA 0.227 4.567 4.340 -0.000 0.000 0.323 130 R C 0.253 176.609 176.300 0.093 0.000 0.979 130 R CA 0.761 56.929 56.100 0.114 0.000 1.120 130 R CB -0.452 29.880 30.300 0.054 0.000 1.306 130 R HN 0.900 nan 8.270 nan 0.000 0.540 131 D N -0.832 119.733 120.400 0.276 0.000 2.388 131 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 131 D C 0.321 176.801 176.300 0.301 0.000 1.133 131 D CA -0.554 53.582 54.000 0.226 0.000 0.831 131 D CB -0.321 40.627 40.800 0.246 0.000 0.962 131 D HN 0.658 nan 8.370 nan 0.000 0.502 132 W N -0.274 121.075 121.300 0.082 0.000 3.031 132 W HA 0.621 5.281 4.660 -0.000 0.000 0.337 132 W C -0.995 175.528 176.519 0.006 0.000 1.187 132 W CA -0.948 56.438 57.345 0.068 0.000 1.166 132 W CB 0.531 30.081 29.460 0.150 0.000 1.437 132 W HN -0.361 nan 8.180 nan 0.000 0.551 133 Q N 2.551 122.331 119.800 -0.032 0.000 2.306 133 Q HA 0.437 4.776 4.340 -0.000 0.000 0.265 133 Q C -2.103 173.829 176.000 -0.113 0.000 1.022 133 Q CA -2.034 53.612 55.803 -0.261 0.000 0.853 133 Q CB 2.120 30.723 28.738 -0.224 0.000 1.327 133 Q HN 0.180 nan 8.270 nan 0.000 0.449 134 P HA 0.020 nan 4.420 nan 0.000 0.269 134 P C 0.070 177.364 177.300 -0.009 0.000 1.215 134 P CA 0.167 63.254 63.100 -0.022 0.000 0.780 134 P CB 0.654 32.294 31.700 -0.100 0.000 0.898 135 A N 3.470 126.323 122.820 0.055 0.000 1.927 135 A HA -0.265 4.054 4.320 -0.000 0.000 0.220 135 A C 1.775 179.353 177.584 -0.009 0.000 1.185 135 A CA 2.321 54.381 52.037 0.038 0.000 0.639 135 A CB -1.420 17.626 19.000 0.078 0.000 0.820 135 A HN 0.761 nan 8.150 nan 0.000 0.451 136 N N -0.966 117.723 118.700 -0.017 0.000 2.515 136 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 136 N C 0.586 176.053 175.510 -0.073 0.000 1.109 136 N CA 1.152 54.185 53.050 -0.029 0.000 0.903 136 N CB -0.142 38.336 38.487 -0.015 0.000 0.969 136 N HN 0.270 nan 8.380 nan 0.000 0.450 137 K N 0.158 120.487 120.400 -0.118 0.000 2.414 137 K HA 0.338 4.658 4.320 -0.000 0.000 0.204 137 K C 1.451 177.900 176.600 -0.251 0.000 1.026 137 K CA -0.315 55.875 56.287 -0.161 0.000 1.108 137 K CB 0.254 32.654 32.500 -0.166 0.000 0.855 137 K HN 0.348 nan 8.250 nan 0.000 0.517 138 R N 0.821 121.125 120.500 -0.327 0.000 2.193 138 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 138 R C 0.880 176.699 176.300 -0.802 0.000 1.055 138 R CA 0.995 56.698 56.100 -0.661 0.000 0.995 138 R CB 0.192 29.994 30.300 -0.830 0.000 0.893 138 R HN 0.323 nan 8.270 nan 0.000 0.459 139 S N -0.364 115.105 115.700 -0.385 0.000 2.568 139 S HA 0.601 5.070 4.470 -0.000 0.000 0.293 139 S C -0.199 174.350 174.600 -0.085 0.000 1.089 139 S CA -0.915 57.188 58.200 -0.162 0.000 0.945 139 S CB 2.265 65.513 63.200 0.080 0.000 1.077 139 S HN -0.004 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.888 119.914 -0.043 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556