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_F 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 0.000 176.327 176.300 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 3.159 122.797 119.600 0.064 0.000 2.423 2 M HA 0.613 5.093 4.480 0.000 0.000 0.335 2 M C -0.517 175.848 176.300 0.108 0.000 1.177 2 M CA -0.786 54.561 55.300 0.077 0.000 1.038 2 M CB 1.661 34.316 32.600 0.091 0.000 1.641 2 M HN 0.369 nan 8.290 nan 0.000 0.455 3 V N 2.078 122.051 119.914 0.097 0.000 2.398 3 V HA 0.285 4.405 4.120 0.000 0.000 0.286 3 V C -0.491 175.701 176.094 0.163 0.000 1.026 3 V CA -0.878 61.494 62.300 0.121 0.000 0.868 3 V CB 1.762 33.627 31.823 0.069 0.000 0.982 3 V HN 0.800 nan 8.190 nan 0.000 0.443 4 W N 4.299 125.611 121.300 0.021 0.000 2.368 4 W HA 0.170 4.830 4.660 0.000 0.000 0.316 4 W C 0.460 176.990 176.519 0.018 0.000 1.375 4 W CA 0.072 57.434 57.345 0.028 0.000 1.261 4 W CB 1.250 30.737 29.460 0.045 0.000 1.298 4 W HN 0.592 nan 8.180 nan 0.000 0.539 5 T N 7.885 122.254 114.554 -0.307 0.000 2.851 5 T HA 0.140 4.490 4.350 0.000 0.000 0.298 5 T C -0.999 173.633 174.700 -0.113 0.000 0.977 5 T CA -1.388 60.602 62.100 -0.183 0.000 1.126 5 T CB 1.344 70.079 68.868 -0.221 0.000 0.916 5 T HN 0.379 nan 8.240 nan 0.000 0.529 6 P HA 0.144 nan 4.420 nan 0.000 0.251 6 P C -0.119 177.171 177.300 -0.018 0.000 1.223 6 P CA 0.072 63.184 63.100 0.021 0.000 0.796 6 P CB 0.214 31.937 31.700 0.037 0.000 1.068 7 V N 1.410 121.294 119.914 -0.051 0.000 2.407 7 V HA 0.195 4.315 4.120 0.000 0.000 0.278 7 V C 0.408 176.462 176.094 -0.067 0.000 1.037 7 V CA -0.595 61.674 62.300 -0.051 0.000 0.900 7 V CB -0.373 31.418 31.823 -0.053 0.000 0.983 7 V HN 0.156 nan 8.190 nan 0.000 0.459 8 N N 3.648 122.321 118.700 -0.045 0.000 2.705 8 N HA -0.241 4.499 4.740 0.000 0.000 0.255 8 N C 0.335 175.828 175.510 -0.028 0.000 1.008 8 N CA 0.900 53.931 53.050 -0.031 0.000 0.742 8 N CB -0.841 37.613 38.487 -0.054 0.000 0.906 8 N HN 0.880 nan 8.380 nan 0.000 0.541 9 N N 0.024 118.714 118.700 -0.016 0.000 2.517 9 N HA 0.035 4.775 4.740 0.000 0.000 0.285 9 N C -0.799 174.744 175.510 0.055 0.000 1.528 9 N CA -0.401 52.641 53.050 -0.014 0.000 0.892 9 N CB 0.374 38.790 38.487 -0.120 0.000 1.356 9 N HN 0.151 nan 8.380 nan 0.000 0.495 10 K N 0.796 121.248 120.400 0.087 0.000 2.355 10 K HA 0.185 4.506 4.320 0.000 0.000 0.270 10 K C 0.168 176.889 176.600 0.202 0.000 1.003 10 K CA 0.187 56.509 56.287 0.059 0.000 0.957 10 K CB 0.961 33.386 32.500 -0.125 0.000 0.939 10 K HN 0.173 nan 8.250 nan 0.000 0.482 11 M N 1.123 120.820 119.600 0.163 0.000 2.796 11 M HA 0.374 4.854 4.480 0.000 0.000 0.303 11 M C -0.398 176.028 176.300 0.210 0.000 1.240 11 M CA -0.556 54.864 55.300 0.200 0.000 0.831 11 M CB 0.846 33.534 32.600 0.146 0.000 1.750 11 M HN 0.517 nan 8.290 nan 0.000 0.484 12 F N 0.809 120.857 119.950 0.163 0.000 2.619 12 F HA 0.217 4.744 4.527 0.000 0.000 0.382 12 F C 0.358 176.197 175.800 0.066 0.000 1.466 12 F CA 0.008 58.074 58.000 0.110 0.000 1.137 12 F CB 0.452 39.504 39.000 0.087 0.000 1.205 12 F HN 0.552 nan 8.300 nan 0.000 0.525 13 E N -1.014 119.274 120.200 0.146 0.000 3.295 13 E HA -0.254 4.096 4.350 0.000 0.000 0.276 13 E C 0.032 176.691 176.600 0.099 0.000 1.444 13 E CA 1.188 57.634 56.400 0.076 0.000 1.960 13 E CB -1.099 28.584 29.700 -0.028 0.000 1.995 13 E HN 0.181 nan 8.360 nan 0.000 0.507 14 T N 1.118 115.651 114.554 -0.035 0.000 2.831 14 T HA 0.216 4.566 4.350 0.000 0.000 0.291 14 T C 0.923 175.547 174.700 -0.127 0.000 0.981 14 T CA 1.285 63.248 62.100 -0.228 0.000 1.174 14 T CB -0.606 67.979 68.868 -0.472 0.000 0.929 14 T HN 0.442 nan 8.240 nan 0.000 0.532 15 F N 0.130 120.153 119.950 0.122 0.000 2.544 15 F HA -0.315 4.212 4.527 0.000 0.000 0.389 15 F C 2.031 177.917 175.800 0.144 0.000 0.588 15 F CA 0.455 58.507 58.000 0.086 0.000 1.461 15 F CB -2.078 36.904 39.000 -0.030 0.000 1.995 15 F HN 0.661 nan 8.300 nan 0.000 0.282 16 S N -0.733 115.183 115.700 0.360 0.000 2.555 16 S HA -0.091 4.379 4.470 0.000 0.000 0.230 16 S C 0.883 175.611 174.600 0.215 0.000 0.978 16 S CA 1.052 59.420 58.200 0.280 0.000 0.934 16 S CB -0.415 62.950 63.200 0.275 0.000 0.766 16 S HN 0.528 nan 8.310 nan 0.000 0.533 17 Y N 1.243 121.667 120.300 0.206 0.000 2.457 17 Y HA 0.509 5.059 4.550 0.000 0.000 0.263 17 Y C 0.805 176.812 175.900 0.177 0.000 1.164 17 Y CA -0.593 57.632 58.100 0.208 0.000 1.274 17 Y CB 0.008 38.570 38.460 0.169 0.000 1.097 17 Y HN 0.227 nan 8.280 nan 0.000 0.523 18 L N 0.297 121.679 121.223 0.265 0.000 2.365 18 L HA 0.429 4.769 4.340 0.000 0.000 0.267 18 L C -2.014 174.924 176.870 0.114 0.000 1.033 18 L CA -2.292 52.644 54.840 0.162 0.000 0.802 18 L CB 0.558 42.680 42.059 0.104 0.000 1.267 18 L HN -0.148 nan 8.230 nan 0.000 0.457 19 P HA 0.106 nan 4.420 nan 0.000 0.268 19 P C -2.482 174.837 177.300 0.032 0.000 1.208 19 P CA -0.737 62.395 63.100 0.053 0.000 0.777 19 P CB -0.415 31.300 31.700 0.026 0.000 0.875 20 P HA 0.018 nan 4.420 nan 0.000 0.264 20 P C -0.274 177.012 177.300 -0.024 0.000 1.183 20 P CA 0.351 63.460 63.100 0.016 0.000 0.763 20 P CB 0.221 31.937 31.700 0.027 0.000 0.807 21 L N 2.518 123.711 121.223 -0.050 0.000 2.455 21 L HA 0.091 4.431 4.340 0.000 0.000 0.272 21 L C 1.463 178.298 176.870 -0.059 0.000 1.174 21 L CA -0.094 54.685 54.840 -0.100 0.000 0.869 21 L CB -0.188 41.775 42.059 -0.160 0.000 1.130 21 L HN 0.486 nan 8.230 nan 0.000 0.474 22 T N -1.839 112.675 114.554 -0.066 0.000 2.766 22 T HA 0.048 4.398 4.350 0.000 0.000 0.295 22 T C 0.859 175.539 174.700 -0.034 0.000 1.024 22 T CA -0.799 61.276 62.100 -0.041 0.000 1.018 22 T CB 1.063 69.906 68.868 -0.041 0.000 1.002 22 T HN 0.502 nan 8.240 nan 0.000 0.532 23 D N -0.038 120.352 120.400 -0.018 0.000 2.149 23 D HA -0.112 4.529 4.640 0.000 0.000 0.198 23 D C 1.839 178.134 176.300 -0.009 0.000 0.990 23 D CA 1.380 55.377 54.000 -0.006 0.000 0.839 23 D CB -0.183 40.615 40.800 -0.004 0.000 0.948 23 D HN 0.872 nan 8.370 nan 0.000 0.460 24 E N 0.251 120.438 120.200 -0.022 0.000 2.106 24 E HA -0.163 4.187 4.350 0.000 0.000 0.192 24 E C 1.924 178.498 176.600 -0.045 0.000 0.984 24 E CA 0.707 57.092 56.400 -0.026 0.000 0.806 24 E CB 0.158 29.841 29.700 -0.029 0.000 0.750 24 E HN 0.299 nan 8.360 nan 0.000 0.458 25 Q N 0.026 119.781 119.800 -0.074 0.000 2.123 25 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 25 Q C 2.246 178.163 176.000 -0.138 0.000 0.966 25 Q CA 1.122 56.844 55.803 -0.135 0.000 0.845 25 Q CB 0.065 28.691 28.738 -0.186 0.000 0.907 25 Q HN 0.381 nan 8.270 nan 0.000 0.439 26 I N 0.516 121.046 120.570 -0.068 0.000 2.142 26 I HA -0.275 3.895 4.170 0.000 0.000 0.240 26 I C 2.433 178.602 176.117 0.086 0.000 1.078 26 I CA 0.964 62.287 61.300 0.038 0.000 1.343 26 I CB -0.455 37.615 38.000 0.116 0.000 1.046 26 I HN 0.155 nan 8.210 nan 0.000 0.405 27 A N 0.848 123.698 122.820 0.050 0.000 1.948 27 A HA -0.251 4.069 4.320 0.000 0.000 0.220 27 A C 2.520 180.137 177.584 0.055 0.000 1.177 27 A CA 2.158 54.227 52.037 0.054 0.000 0.636 27 A CB -0.881 18.136 19.000 0.029 0.000 0.815 27 A HN 0.473 nan 8.150 nan 0.000 0.449 28 A N -1.355 121.476 122.820 0.019 0.000 1.898 28 A HA -0.160 4.160 4.320 0.000 0.000 0.216 28 A C 2.117 179.745 177.584 0.072 0.000 1.181 28 A CA 1.610 53.657 52.037 0.018 0.000 0.620 28 A CB -0.429 18.545 19.000 -0.043 0.000 0.819 28 A HN 0.501 nan 8.150 nan 0.000 0.442 29 Q N -0.178 119.663 119.800 0.069 0.000 2.084 29 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 29 Q C 2.333 178.526 176.000 0.322 0.000 0.978 29 Q CA 1.607 57.530 55.803 0.201 0.000 0.844 29 Q CB -0.858 27.980 28.738 0.168 0.000 0.898 29 Q HN 0.493 nan 8.270 nan 0.000 0.426 30 V N 1.907 121.973 119.914 0.253 0.000 2.343 30 V HA -0.232 3.888 4.120 0.000 0.000 0.247 30 V C 1.725 177.914 176.094 0.158 0.000 1.051 30 V CA 1.942 64.364 62.300 0.202 0.000 1.036 30 V CB -0.582 31.329 31.823 0.147 0.000 0.654 30 V HN 0.229 nan 8.190 nan 0.000 0.451 31 D N -1.020 119.462 120.400 0.136 0.000 2.149 31 D HA -0.202 4.438 4.640 0.000 0.000 0.198 31 D C 1.925 178.301 176.300 0.126 0.000 0.990 31 D CA 1.383 55.445 54.000 0.103 0.000 0.839 31 D CB -0.254 40.598 40.800 0.085 0.000 0.948 31 D HN 0.566 nan 8.370 nan 0.000 0.460 32 Y N 1.151 121.482 120.300 0.052 0.000 2.242 32 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 32 Y C 2.171 178.084 175.900 0.021 0.000 1.137 32 Y CA 0.865 58.991 58.100 0.044 0.000 1.181 32 Y CB -0.329 38.206 38.460 0.126 0.000 0.989 32 Y HN -0.089 nan 8.280 nan 0.000 0.527 33 I N -1.358 119.308 120.570 0.159 0.000 2.179 33 I HA -0.326 3.844 4.170 0.000 0.000 0.242 33 I C 2.229 178.301 176.117 -0.076 0.000 1.088 33 I CA 1.414 62.800 61.300 0.144 0.000 1.357 33 I CB -0.608 37.537 38.000 0.242 0.000 1.051 33 I HN 0.018 nan 8.210 nan 0.000 0.409 34 V N 0.920 120.814 119.914 -0.035 0.000 2.358 34 V HA -0.261 3.859 4.120 0.000 0.000 0.246 34 V C 2.669 178.668 176.094 -0.158 0.000 1.047 34 V CA 1.898 64.160 62.300 -0.063 0.000 1.035 34 V CB -0.958 30.860 31.823 -0.008 0.000 0.658 34 V HN 0.501 nan 8.190 nan 0.000 0.452 35 A N -0.036 122.672 122.820 -0.187 0.000 2.019 35 A HA -0.200 4.120 4.320 0.000 0.000 0.219 35 A C 1.945 179.295 177.584 -0.389 0.000 1.164 35 A CA 1.819 53.722 52.037 -0.223 0.000 0.644 35 A CB -0.496 18.411 19.000 -0.155 0.000 0.805 35 A HN 0.621 nan 8.150 nan 0.000 0.449 36 N N -1.155 117.137 118.700 -0.681 0.000 2.280 36 N HA 0.113 4.853 4.740 0.000 0.000 0.192 36 N C 1.031 176.029 175.510 -0.854 0.000 1.109 36 N CA 0.854 53.284 53.050 -1.034 0.000 0.855 36 N CB 0.423 37.614 38.487 -2.160 0.000 0.974 36 N HN 0.586 nan 8.380 nan 0.000 0.482 37 G N 0.803 109.314 108.800 -0.482 0.000 2.160 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 37 G C -0.180 174.691 174.900 -0.048 0.000 1.008 37 G CA -0.144 44.830 45.100 -0.211 0.000 0.724 37 G HN 0.204 nan 8.290 nan 0.000 0.514 38 W N -0.539 120.755 121.300 -0.010 0.000 2.183 38 W HA 0.659 5.319 4.660 0.000 0.000 0.348 38 W C 0.808 177.350 176.519 0.038 0.000 1.257 38 W CA -1.510 55.846 57.345 0.017 0.000 1.324 38 W CB 0.164 29.614 29.460 -0.016 0.000 1.144 38 W HN 0.066 nan 8.180 nan 0.000 0.622 39 I N 4.070 124.833 120.570 0.321 0.000 2.297 39 I HA 0.145 4.315 4.170 0.000 0.000 0.291 39 I C -1.960 174.216 176.117 0.097 0.000 1.033 39 I CA -1.918 59.497 61.300 0.192 0.000 1.253 39 I CB 0.603 38.738 38.000 0.225 0.000 1.396 39 I HN -0.183 nan 8.210 nan 0.000 0.476 40 P HA 0.149 nan 4.420 nan 0.000 0.275 40 P C -0.779 176.505 177.300 -0.027 0.000 1.228 40 P CA -0.388 62.708 63.100 -0.006 0.000 0.786 40 P CB 1.019 32.735 31.700 0.027 0.000 0.927 41 C N 3.626 122.888 119.300 -0.062 0.000 3.082 41 C HA 0.596 5.056 4.460 0.000 0.000 0.324 41 C C -1.393 173.611 174.990 0.023 0.000 1.210 41 C CA -0.538 58.494 59.018 0.023 0.000 1.366 41 C CB 0.306 28.123 27.740 0.128 0.000 1.756 41 C HN 0.454 nan 8.230 nan 0.000 0.485 42 L N 3.912 125.225 121.223 0.150 0.000 2.325 42 L HA 0.694 5.034 4.340 0.000 0.000 0.278 42 L C -0.121 176.925 176.870 0.293 0.000 1.023 42 L CA -0.105 54.835 54.840 0.167 0.000 0.811 42 L CB 1.609 43.760 42.059 0.154 0.000 1.249 42 L HN 0.663 nan 8.230 nan 0.000 0.431 43 E N 2.239 122.606 120.200 0.277 0.000 2.343 43 E HA 0.640 4.990 4.350 0.000 0.000 0.270 43 E C -1.550 175.374 176.600 0.540 0.000 0.895 43 E CA -0.661 55.959 56.400 0.366 0.000 0.767 43 E CB 2.893 32.757 29.700 0.274 0.000 1.248 43 E HN 0.382 nan 8.360 nan 0.000 0.440 44 F N -0.600 119.512 119.950 0.271 0.000 2.643 44 F HA 0.920 5.447 4.527 0.000 0.000 0.314 44 F C -1.426 174.167 175.800 -0.344 0.000 1.096 44 F CA -1.066 56.931 58.000 -0.005 0.000 0.953 44 F CB 1.518 40.417 39.000 -0.168 0.000 1.345 44 F HN 0.498 nan 8.300 nan 0.000 0.468 45 A N 1.308 123.770 122.820 -0.597 0.000 2.566 45 A HA 0.547 4.867 4.320 0.000 0.000 0.297 45 A C -1.020 176.347 177.584 -0.362 0.000 1.059 45 A CA -0.735 50.846 52.037 -0.760 0.000 0.691 45 A CB 1.202 19.262 19.000 -1.568 0.000 1.282 45 A HN 1.046 nan 8.150 nan 0.000 0.401 46 E N 1.613 121.696 120.200 -0.195 0.000 2.409 46 E HA 0.456 4.806 4.350 0.000 0.000 0.257 46 E C 1.137 177.735 176.600 -0.003 0.000 1.150 46 E CA -0.054 56.319 56.400 -0.044 0.000 0.942 46 E CB 0.869 30.569 29.700 -0.001 0.000 0.979 46 E HN 0.928 nan 8.360 nan 0.000 0.447 47 A N 2.554 125.439 122.820 0.109 0.000 1.917 47 A HA -0.251 4.069 4.320 0.000 0.000 0.219 47 A C 1.613 179.281 177.584 0.139 0.000 1.182 47 A CA 1.999 54.179 52.037 0.238 0.000 0.633 47 A CB -0.692 18.446 19.000 0.229 0.000 0.819 47 A HN 0.756 nan 8.150 nan 0.000 0.448 48 D N -0.477 119.972 120.400 0.082 0.000 2.310 48 D HA -0.044 4.596 4.640 0.000 0.000 0.212 48 D C 1.094 177.414 176.300 0.033 0.000 0.965 48 D CA 0.861 54.903 54.000 0.069 0.000 0.879 48 D CB 0.025 40.858 40.800 0.055 0.000 0.921 48 D HN 0.398 nan 8.370 nan 0.000 0.510 49 K N -0.193 120.184 120.400 -0.039 0.000 2.455 49 K HA 0.348 4.669 4.320 0.000 0.000 0.206 49 K C 1.073 177.573 176.600 -0.165 0.000 1.027 49 K CA -0.106 56.132 56.287 -0.082 0.000 1.113 49 K CB 1.465 33.887 32.500 -0.130 0.000 0.850 49 K HN -0.050 nan 8.250 nan 0.000 0.503 50 A N 0.215 122.915 122.820 -0.199 0.000 1.943 50 A HA 0.091 4.411 4.320 0.000 0.000 0.213 50 A C 0.371 177.829 177.584 -0.209 0.000 1.181 50 A CA 0.715 52.537 52.037 -0.358 0.000 0.653 50 A CB -0.026 18.487 19.000 -0.812 0.000 0.833 50 A HN 0.183 nan 8.150 nan 0.000 0.451 51 Y N -1.347 118.946 120.300 -0.013 0.000 2.420 51 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 51 Y C 0.505 176.384 175.900 -0.035 0.000 1.094 51 Y CA -1.024 57.026 58.100 -0.083 0.000 1.126 51 Y CB 1.336 39.722 38.460 -0.124 0.000 1.217 51 Y HN -0.104 nan 8.280 nan 0.000 0.462 52 V N 3.511 123.480 119.914 0.091 0.000 2.752 52 V HA 0.018 4.138 4.120 0.000 0.000 0.306 52 V C 0.198 176.337 176.094 0.074 0.000 1.099 52 V CA 0.986 63.303 62.300 0.027 0.000 1.240 52 V CB 0.053 31.790 31.823 -0.145 0.000 0.887 52 V HN 0.922 nan 8.190 nan 0.000 0.499 53 S N 3.987 119.758 115.700 0.117 0.000 2.776 53 S HA 0.534 5.004 4.470 0.000 0.000 0.292 53 S C -0.119 174.585 174.600 0.175 0.000 1.187 53 S CA -0.828 57.448 58.200 0.127 0.000 0.834 53 S CB 1.927 65.186 63.200 0.098 0.000 1.199 53 S HN 0.561 nan 8.310 nan 0.000 0.514 54 N N 0.562 119.340 118.700 0.130 0.000 2.159 54 N HA 0.083 4.823 4.740 0.000 0.000 0.217 54 N C 1.295 176.820 175.510 0.024 0.000 1.223 54 N CA 0.352 53.468 53.050 0.110 0.000 0.896 54 N CB 0.238 38.773 38.487 0.080 0.000 1.064 54 N HN 0.819 nan 8.380 nan 0.000 0.518 55 E N 0.895 121.113 120.200 0.030 0.000 2.171 55 E HA -0.118 4.232 4.350 0.000 0.000 0.197 55 E C 0.873 177.411 176.600 -0.104 0.000 0.997 55 E CA 1.187 57.575 56.400 -0.021 0.000 0.810 55 E CB -0.330 29.375 29.700 0.009 0.000 0.738 55 E HN -0.023 nan 8.360 nan 0.000 0.467 56 S N 0.994 116.626 115.700 -0.114 0.000 2.481 56 S HA 0.129 4.599 4.470 0.000 0.000 0.231 56 S C 1.954 176.022 174.600 -0.886 0.000 0.996 56 S CA 0.648 58.666 58.200 -0.303 0.000 0.942 56 S CB -0.084 63.058 63.200 -0.097 0.000 0.768 56 S HN 0.542 nan 8.310 nan 0.000 0.520 57 A N 1.303 123.574 122.820 -0.915 0.000 2.121 57 A HA 0.056 4.376 4.320 0.000 0.000 0.218 57 A C 1.871 179.082 177.584 -0.622 0.000 1.154 57 A CA 0.561 51.874 52.037 -1.206 0.000 0.679 57 A CB -0.646 18.046 19.000 -0.513 0.000 0.795 57 A HN 0.537 nan 8.150 nan 0.000 0.458 58 I N -0.687 119.656 120.570 -0.378 0.000 2.423 58 I HA -0.260 3.910 4.170 0.000 0.000 0.254 58 I C 2.130 178.159 176.117 -0.146 0.000 1.151 58 I CA 1.224 62.408 61.300 -0.193 0.000 1.421 58 I CB -0.038 37.888 38.000 -0.123 0.000 1.079 58 I HN 0.315 nan 8.210 nan 0.000 0.431 59 R N -0.401 119.977 120.500 -0.204 0.000 2.310 59 R HA 0.142 4.482 4.340 0.000 0.000 0.202 59 R C 0.145 176.567 176.300 0.203 0.000 0.933 59 R CA -0.020 56.073 56.100 -0.011 0.000 1.054 59 R CB 0.008 30.320 30.300 0.020 0.000 0.985 59 R HN 0.250 nan 8.270 nan 0.000 0.489 60 F N -0.320 119.567 119.950 -0.105 0.000 2.399 60 F HA 0.317 4.844 4.527 0.000 0.000 0.328 60 F C 1.660 177.415 175.800 -0.075 0.000 1.084 60 F CA -1.301 56.631 58.000 -0.114 0.000 1.053 60 F CB 1.071 39.976 39.000 -0.159 0.000 1.209 60 F HN 0.007 nan 8.300 nan 0.000 0.502 61 G N 0.212 109.078 108.800 0.111 0.000 2.679 61 G HA2 -0.011 3.949 3.960 0.000 0.000 0.202 61 G HA3 -0.011 3.949 3.960 0.000 0.000 0.202 61 G C -0.051 174.881 174.900 0.053 0.000 1.566 61 G CA -0.444 44.683 45.100 0.046 0.000 1.074 61 G HN 0.513 nan 8.290 nan 0.000 0.564 62 S N 0.498 116.206 115.700 0.012 0.000 3.324 62 S HA 0.260 4.730 4.470 0.000 0.000 0.229 62 S C 0.705 175.298 174.600 -0.011 0.000 1.417 62 S CA -0.072 58.136 58.200 0.012 0.000 1.211 62 S CB -0.068 63.134 63.200 0.003 0.000 1.157 62 S HN 0.854 nan 8.310 nan 0.000 0.491 63 V N -1.186 118.713 119.914 -0.026 0.000 2.991 63 V HA 0.280 4.400 4.120 0.000 0.000 0.355 63 V C 1.207 177.257 176.094 -0.074 0.000 1.384 63 V CA -0.017 62.217 62.300 -0.111 0.000 1.171 63 V CB -0.219 31.453 31.823 -0.252 0.000 1.190 63 V HN 0.499 nan 8.190 nan 0.000 0.540 64 S N -1.155 114.599 115.700 0.089 0.000 2.561 64 S HA 0.034 4.504 4.470 0.000 0.000 0.225 64 S C 0.902 175.529 174.600 0.046 0.000 0.977 64 S CA 0.350 58.661 58.200 0.186 0.000 0.926 64 S CB -0.991 62.314 63.200 0.175 0.000 0.769 64 S HN 0.622 nan 8.310 nan 0.000 0.533 65 C N 2.508 121.810 119.300 0.003 0.000 2.519 65 C HA 0.168 4.628 4.460 0.000 0.000 0.402 65 C C 1.424 176.380 174.990 -0.057 0.000 1.475 65 C CA -0.008 58.995 59.018 -0.024 0.000 1.504 65 C CB -2.108 25.627 27.740 -0.008 0.000 2.454 65 C HN 0.821 nan 8.230 nan 0.000 0.615 66 L N 2.369 123.511 121.223 -0.135 0.000 4.179 66 L HA -0.242 4.098 4.340 0.000 0.000 0.418 66 L C 0.044 176.762 176.870 -0.254 0.000 1.168 66 L CA 0.473 55.224 54.840 -0.147 0.000 0.972 66 L CB -1.707 40.362 42.059 0.017 0.000 2.005 66 L HN 0.821 nan 8.230 nan 0.000 0.935 67 Y N 0.233 120.246 120.300 -0.480 0.000 2.326 67 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 67 Y C -0.181 175.324 175.900 -0.659 0.000 1.023 67 Y CA -0.471 57.437 58.100 -0.320 0.000 1.143 67 Y CB 0.667 39.155 38.460 0.047 0.000 1.183 67 Y HN 0.007 nan 8.280 nan 0.000 0.485 68 Y N 3.500 123.490 120.300 -0.517 0.000 2.504 68 Y HA 0.279 4.829 4.550 0.000 0.000 0.344 68 Y C -0.402 175.213 175.900 -0.475 0.000 1.023 68 Y CA -1.509 56.411 58.100 -0.301 0.000 1.020 68 Y CB 1.288 39.661 38.460 -0.146 0.000 1.282 68 Y HN 0.548 nan 8.280 nan 0.000 0.454 69 D N 2.169 122.553 120.400 -0.026 0.000 2.344 69 D HA 0.108 4.748 4.640 0.000 0.000 0.244 69 D C -0.033 176.299 176.300 0.053 0.000 1.134 69 D CA 0.311 54.322 54.000 0.019 0.000 0.930 69 D CB 0.645 41.520 40.800 0.125 0.000 1.175 69 D HN 0.696 nan 8.370 nan 0.000 0.437 70 N N 0.304 119.053 118.700 0.082 0.000 2.850 70 N HA -0.188 4.552 4.740 0.000 0.000 0.249 70 N C 0.927 176.523 175.510 0.144 0.000 1.060 70 N CA 0.549 53.684 53.050 0.141 0.000 0.825 70 N CB -0.856 37.710 38.487 0.131 0.000 1.132 70 N HN 0.476 nan 8.380 nan 0.000 0.564 71 R N -0.532 119.963 120.500 -0.009 0.000 2.062 71 R HA 0.015 4.356 4.340 0.000 0.000 0.229 71 R C 0.143 176.360 176.300 -0.138 0.000 1.128 71 R CA 0.925 56.931 56.100 -0.157 0.000 0.960 71 R CB -0.086 30.032 30.300 -0.303 0.000 0.855 71 R HN 0.181 nan 8.270 nan 0.000 0.432 72 Y N -0.114 120.222 120.300 0.059 0.000 2.526 72 Y HA -0.102 4.448 4.550 0.000 0.000 0.330 72 Y C 0.416 176.488 175.900 0.288 0.000 1.156 72 Y CA -0.199 57.957 58.100 0.094 0.000 1.419 72 Y CB 0.172 38.667 38.460 0.058 0.000 1.250 72 Y HN 0.015 nan 8.280 nan 0.000 0.540 73 W N 0.400 121.749 121.300 0.083 0.000 2.848 73 W HA 0.473 5.133 4.660 0.000 0.000 0.396 73 W C -0.344 176.082 176.519 -0.155 0.000 1.553 73 W CA -1.373 55.933 57.345 -0.065 0.000 1.488 73 W CB 0.263 29.671 29.460 -0.087 0.000 1.732 73 W HN 0.130 nan 8.180 nan 0.000 0.681 74 T N 2.339 116.773 114.554 -0.200 0.000 2.799 74 T HA 0.305 4.655 4.350 0.000 0.000 0.286 74 T C 0.074 174.580 174.700 -0.323 0.000 0.973 74 T CA -0.556 61.281 62.100 -0.438 0.000 1.035 74 T CB 0.493 68.784 68.868 -0.962 0.000 0.932 74 T HN 0.187 nan 8.240 nan 0.000 0.469 75 M N 4.229 123.797 119.600 -0.053 0.000 2.238 75 M HA 0.140 4.620 4.480 0.000 0.000 0.350 75 M C -0.331 176.169 176.300 0.334 0.000 1.321 75 M CA -0.299 55.084 55.300 0.140 0.000 1.097 75 M CB 0.448 33.112 32.600 0.105 0.000 1.713 75 M HN 0.684 nan 8.290 nan 0.000 0.455 76 W N 8.857 130.344 121.300 0.311 0.000 2.387 76 W HA 0.186 4.846 4.660 0.000 0.000 0.310 76 W C -0.133 176.499 176.519 0.188 0.000 1.181 76 W CA -0.244 57.307 57.345 0.344 0.000 1.333 76 W CB 0.409 30.037 29.460 0.281 0.000 1.286 76 W HN 0.883 nan 8.180 nan 0.000 0.455 77 K N 1.853 122.045 120.400 -0.346 0.000 1.791 77 K HA -0.304 4.016 4.320 0.000 0.000 0.140 77 K C -0.341 176.220 176.600 -0.066 0.000 1.312 77 K CA 1.314 57.418 56.287 -0.305 0.000 0.382 77 K CB -1.369 30.874 32.500 -0.428 0.000 0.635 77 K HN 0.525 nan 8.250 nan 0.000 0.838 78 L N 1.289 122.494 121.223 -0.029 0.000 2.309 78 L HA 0.484 4.824 4.340 0.000 0.000 0.261 78 L C -2.381 174.464 176.870 -0.043 0.000 1.021 78 L CA -2.324 52.524 54.840 0.013 0.000 0.823 78 L CB 1.784 43.882 42.059 0.065 0.000 1.366 78 L HN 0.355 nan 8.230 nan 0.000 0.423 79 P HA 0.096 nan 4.420 nan 0.000 0.266 79 P C -0.679 176.264 177.300 -0.595 0.000 1.195 79 P CA 0.195 63.077 63.100 -0.362 0.000 0.768 79 P CB 0.333 31.672 31.700 -0.601 0.000 0.838 80 M N 2.907 122.315 119.600 -0.319 0.000 3.422 80 M HA 0.211 4.691 4.480 0.000 0.000 0.248 80 M C -0.472 175.753 176.300 -0.125 0.000 1.433 80 M CA -0.178 55.029 55.300 -0.155 0.000 1.592 80 M CB -0.846 31.743 32.600 -0.018 0.000 1.078 80 M HN 0.179 nan 8.290 nan 0.000 0.578 81 F N 0.786 120.791 119.950 0.091 0.000 2.572 81 F HA 0.305 4.832 4.527 0.000 0.000 0.370 81 F C 1.624 177.462 175.800 0.063 0.000 1.103 81 F CA 0.913 58.961 58.000 0.079 0.000 1.286 81 F CB 0.089 39.123 39.000 0.058 0.000 1.105 81 F HN 0.779 nan 8.300 nan 0.000 0.583 82 G N 0.814 109.756 108.800 0.238 0.000 2.184 82 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 82 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 82 G C 0.300 175.259 174.900 0.098 0.000 0.975 82 G CA -0.132 45.054 45.100 0.143 0.000 0.642 82 G HN 0.950 nan 8.290 nan 0.000 0.536 83 C N 1.346 120.701 119.300 0.092 0.000 2.648 83 C HA 0.643 5.103 4.460 0.000 0.000 0.415 83 C C 1.638 176.658 174.990 0.051 0.000 1.366 83 C CA 0.203 59.260 59.018 0.065 0.000 1.756 83 C CB -0.417 27.356 27.740 0.056 0.000 2.549 83 C HN 0.496 nan 8.230 nan 0.000 0.597 84 R N 2.353 122.876 120.500 0.039 0.000 2.600 84 R HA 0.206 4.547 4.340 0.000 0.000 0.392 84 R C -0.852 175.461 176.300 0.022 0.000 1.032 84 R CA -0.177 55.937 56.100 0.024 0.000 1.139 84 R CB 0.255 30.566 30.300 0.018 0.000 1.400 84 R HN 0.706 nan 8.270 nan 0.000 0.566 85 D N 0.641 121.060 120.400 0.031 0.000 2.469 85 D HA 0.229 4.869 4.640 0.000 0.000 0.251 85 D C -1.981 174.340 176.300 0.036 0.000 1.173 85 D CA -2.444 51.574 54.000 0.030 0.000 0.882 85 D CB 2.093 42.911 40.800 0.031 0.000 1.129 85 D HN -0.217 nan 8.370 nan 0.000 0.549 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.639 178.964 177.300 0.043 0.000 1.149 86 P CA 0.841 63.968 63.100 0.045 0.000 0.817 86 P CB 0.155 31.881 31.700 0.044 0.000 0.785 87 M N -0.930 118.691 119.600 0.035 0.000 2.213 87 M HA -0.141 4.339 4.480 0.000 0.000 0.263 87 M C 2.147 178.469 176.300 0.037 0.000 1.062 87 M CA 1.564 56.883 55.300 0.032 0.000 1.105 87 M CB -1.654 30.962 32.600 0.027 0.000 1.385 87 M HN 0.102 nan 8.290 nan 0.000 0.417 88 Q N -0.266 119.559 119.800 0.041 0.000 2.084 88 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 88 Q C 2.115 178.149 176.000 0.057 0.000 0.978 88 Q CA 1.462 57.295 55.803 0.050 0.000 0.844 88 Q CB 0.105 28.873 28.738 0.051 0.000 0.898 88 Q HN 0.350 nan 8.270 nan 0.000 0.426 89 V N 0.894 120.840 119.914 0.054 0.000 2.295 89 V HA -0.278 3.842 4.120 0.000 0.000 0.246 89 V C 2.223 178.342 176.094 0.041 0.000 1.049 89 V CA 1.506 63.838 62.300 0.053 0.000 1.024 89 V CB -0.551 31.305 31.823 0.055 0.000 0.648 89 V HN 0.361 nan 8.190 nan 0.000 0.447 90 L N -0.574 120.672 121.223 0.038 0.000 2.083 90 L HA -0.168 4.172 4.340 0.000 0.000 0.209 90 L C 2.804 179.682 176.870 0.013 0.000 1.083 90 L CA 1.614 56.469 54.840 0.025 0.000 0.752 90 L CB -0.614 41.462 42.059 0.028 0.000 0.899 90 L HN 0.221 nan 8.230 nan 0.000 0.433 91 R N -0.336 120.180 120.500 0.026 0.000 2.096 91 R HA -0.141 4.199 4.340 0.000 0.000 0.235 91 R C 2.200 178.520 176.300 0.033 0.000 1.127 91 R CA 0.986 57.102 56.100 0.028 0.000 0.968 91 R CB -0.162 30.163 30.300 0.042 0.000 0.861 91 R HN 0.343 nan 8.270 nan 0.000 0.440 92 E N 0.700 120.934 120.200 0.056 0.000 2.107 92 E HA -0.105 4.245 4.350 0.000 0.000 0.191 92 E C 2.054 178.593 176.600 -0.101 0.000 0.982 92 E CA 0.785 57.236 56.400 0.085 0.000 0.809 92 E CB -0.094 29.720 29.700 0.189 0.000 0.756 92 E HN 0.367 nan 8.360 nan 0.000 0.459 93 I N 0.579 121.094 120.570 -0.092 0.000 2.127 93 I HA -0.287 3.884 4.170 0.000 0.000 0.241 93 I C 2.425 178.430 176.117 -0.186 0.000 1.075 93 I CA 0.953 62.162 61.300 -0.152 0.000 1.334 93 I CB -0.497 37.459 38.000 -0.073 0.000 1.040 93 I HN -0.054 nan 8.210 nan 0.000 0.405 94 V N 1.157 121.003 119.914 -0.115 0.000 2.255 94 V HA -0.346 3.774 4.120 0.000 0.000 0.247 94 V C 2.751 178.752 176.094 -0.156 0.000 1.051 94 V CA 2.219 64.455 62.300 -0.108 0.000 1.018 94 V CB -1.100 30.691 31.823 -0.054 0.000 0.641 94 V HN 0.533 nan 8.190 nan 0.000 0.445 95 A N -1.164 121.577 122.820 -0.132 0.000 1.902 95 A HA -0.299 4.021 4.320 0.000 0.000 0.217 95 A C 2.431 179.746 177.584 -0.448 0.000 1.181 95 A CA 2.191 54.161 52.037 -0.110 0.000 0.623 95 A CB -1.199 17.881 19.000 0.133 0.000 0.818 95 A HN 0.639 nan 8.150 nan 0.000 0.443 96 C N -0.093 118.651 119.300 -0.925 0.000 2.436 96 C HA -0.111 4.349 4.460 0.000 0.000 0.277 96 C C 3.223 177.767 174.990 -0.742 0.000 1.241 96 C CA 2.349 60.410 59.018 -1.596 0.000 1.721 96 C CB -1.462 25.317 27.740 -1.602 0.000 2.043 96 C HN 0.745 nan 8.230 nan 0.000 0.472 97 T N -0.958 113.326 114.554 -0.450 0.000 2.833 97 T HA -0.226 4.124 4.350 0.000 0.000 0.269 97 T C 1.876 176.444 174.700 -0.219 0.000 1.054 97 T CA 1.878 63.819 62.100 -0.263 0.000 1.135 97 T CB -0.518 68.236 68.868 -0.190 0.000 0.869 97 T HN 0.736 nan 8.240 nan 0.000 0.466 98 K N 1.446 121.709 120.400 -0.229 0.000 2.057 98 K HA 0.126 4.446 4.320 0.000 0.000 0.206 98 K C 2.586 179.056 176.600 -0.217 0.000 1.050 98 K CA 1.088 57.269 56.287 -0.177 0.000 0.935 98 K CB -0.532 31.889 32.500 -0.132 0.000 0.715 98 K HN 0.400 nan 8.250 nan 0.000 0.439 99 A N -0.010 122.634 122.820 -0.293 0.000 2.014 99 A HA 0.021 4.341 4.320 0.000 0.000 0.218 99 A C 0.493 177.610 177.584 -0.778 0.000 1.163 99 A CA 0.753 52.526 52.037 -0.440 0.000 0.652 99 A CB -0.054 18.775 19.000 -0.286 0.000 0.808 99 A HN 0.286 nan 8.150 nan 0.000 0.449 100 F N -0.391 119.395 119.950 -0.274 0.000 2.531 100 F HA 0.307 4.834 4.527 0.000 0.000 0.333 100 F C -1.737 173.943 175.800 -0.200 0.000 1.292 100 F CA -1.771 56.085 58.000 -0.241 0.000 1.184 100 F CB 1.519 40.293 39.000 -0.378 0.000 1.426 100 F HN 0.074 nan 8.300 nan 0.000 0.559 101 P HA -0.093 nan 4.420 nan 0.000 0.226 101 P C 0.322 177.582 177.300 -0.067 0.000 1.153 101 P CA 1.271 64.324 63.100 -0.077 0.000 0.777 101 P CB 0.446 32.096 31.700 -0.083 0.000 0.794 102 D N -0.727 119.656 120.400 -0.029 0.000 2.402 102 D HA 0.259 4.899 4.640 0.000 0.000 0.216 102 D C 0.658 176.913 176.300 -0.076 0.000 1.128 102 D CA -0.014 53.956 54.000 -0.050 0.000 0.833 102 D CB 0.771 41.565 40.800 -0.010 0.000 0.971 102 D HN 0.119 nan 8.370 nan 0.000 0.503 103 A N 0.112 122.895 122.820 -0.060 0.000 2.294 103 A HA 0.523 4.843 4.320 0.000 0.000 0.330 103 A C -0.801 176.661 177.584 -0.203 0.000 1.133 103 A CA -0.508 51.486 52.037 -0.072 0.000 0.836 103 A CB 0.733 19.761 19.000 0.046 0.000 1.190 103 A HN -0.009 nan 8.150 nan 0.000 0.492 104 Y N 0.194 120.354 120.300 -0.233 0.000 2.359 104 Y HA 0.406 4.957 4.550 0.000 0.000 0.330 104 Y C 0.264 176.087 175.900 -0.128 0.000 1.143 104 Y CA 0.503 58.440 58.100 -0.272 0.000 1.318 104 Y CB 1.080 39.273 38.460 -0.446 0.000 1.234 104 Y HN 0.306 nan 8.280 nan 0.000 0.522 105 V N 4.941 124.940 119.914 0.142 0.000 2.588 105 V HA 0.559 4.679 4.120 0.000 0.000 0.304 105 V C -0.629 175.581 176.094 0.193 0.000 1.042 105 V CA -1.142 61.274 62.300 0.193 0.000 0.877 105 V CB 1.832 33.664 31.823 0.015 0.000 0.996 105 V HN 0.779 nan 8.190 nan 0.000 0.425 106 R N 3.864 124.500 120.500 0.226 0.000 2.740 106 R HA 0.844 5.184 4.340 0.000 0.000 0.282 106 R C -1.576 174.632 176.300 -0.152 0.000 0.969 106 R CA -0.873 55.210 56.100 -0.028 0.000 0.918 106 R CB 2.198 32.412 30.300 -0.144 0.000 1.175 106 R HN 0.528 nan 8.270 nan 0.000 0.464 107 L N 3.501 124.494 121.223 -0.383 0.000 2.289 107 L HA 0.517 4.857 4.340 0.000 0.000 0.285 107 L C -0.578 176.000 176.870 -0.487 0.000 1.049 107 L CA -0.404 54.178 54.840 -0.430 0.000 0.804 107 L CB 1.715 43.430 42.059 -0.573 0.000 1.195 107 L HN 0.672 nan 8.230 nan 0.000 0.428 108 V N 2.238 121.937 119.914 -0.358 0.000 3.141 108 V HA 1.068 5.188 4.120 0.000 0.000 0.312 108 V C -0.676 175.155 176.094 -0.439 0.000 1.157 108 V CA -0.201 61.843 62.300 -0.426 0.000 1.041 108 V CB 1.460 32.979 31.823 -0.507 0.000 1.071 108 V HN 1.174 nan 8.190 nan 0.000 0.441 109 A N 1.572 124.085 122.820 -0.511 0.000 2.486 109 A HA 0.926 5.246 4.320 0.000 0.000 0.300 109 A C -1.496 175.750 177.584 -0.564 0.000 1.048 109 A CA -0.453 51.341 52.037 -0.406 0.000 0.696 109 A CB 1.501 20.466 19.000 -0.058 0.000 1.278 109 A HN 0.864 nan 8.150 nan 0.000 0.405 110 F N 0.898 120.820 119.950 -0.047 0.000 2.480 110 F HA 0.511 5.038 4.527 0.000 0.000 0.329 110 F C 0.130 175.902 175.800 -0.048 0.000 1.091 110 F CA -0.576 57.381 58.000 -0.071 0.000 0.972 110 F CB 1.945 40.946 39.000 0.001 0.000 1.150 110 F HN 0.547 nan 8.300 nan 0.000 0.467 111 D N 1.863 122.306 120.400 0.072 0.000 2.349 111 D HA 0.111 4.751 4.640 0.000 0.000 0.232 111 D C 0.526 176.914 176.300 0.147 0.000 1.071 111 D CA -0.405 53.657 54.000 0.104 0.000 0.832 111 D CB 0.759 41.517 40.800 -0.071 0.000 1.086 111 D HN 0.566 nan 8.370 nan 0.000 0.504 112 N N 3.391 122.199 118.700 0.180 0.000 2.422 112 N HA -0.121 4.619 4.740 0.000 0.000 0.181 112 N C 0.758 176.319 175.510 0.085 0.000 1.080 112 N CA 0.492 53.616 53.050 0.124 0.000 0.893 112 N CB 0.222 38.790 38.487 0.135 0.000 0.973 112 N HN 0.378 nan 8.380 nan 0.000 0.456 113 Q N 1.077 120.936 119.800 0.098 0.000 2.062 113 Q HA 0.095 4.435 4.340 0.000 0.000 0.196 113 Q C 1.380 177.413 176.000 0.055 0.000 0.967 113 Q CA 1.088 56.934 55.803 0.073 0.000 0.832 113 Q CB -0.069 28.721 28.738 0.087 0.000 0.899 113 Q HN 0.456 nan 8.270 nan 0.000 0.442 114 K N 0.708 121.142 120.400 0.056 0.000 2.365 114 K HA -0.017 4.303 4.320 0.000 0.000 0.197 114 K C 0.198 176.813 176.600 0.025 0.000 1.042 114 K CA -0.034 56.273 56.287 0.033 0.000 0.987 114 K CB 0.185 32.697 32.500 0.021 0.000 0.779 114 K HN 0.150 nan 8.250 nan 0.000 0.484 115 Q N 0.839 120.660 119.800 0.035 0.000 2.448 115 Q HA -0.197 4.143 4.340 0.000 0.000 0.356 115 Q C -1.647 174.371 176.000 0.030 0.000 1.430 115 Q CA 0.141 55.960 55.803 0.027 0.000 1.011 115 Q CB -0.922 27.821 28.738 0.007 0.000 1.203 115 Q HN 0.110 nan 8.270 nan 0.000 0.351 116 V N 1.283 121.230 119.914 0.056 0.000 3.147 116 V HA 0.304 4.424 4.120 0.000 0.000 0.299 116 V C -0.959 175.206 176.094 0.118 0.000 1.302 116 V CA -0.579 61.758 62.300 0.063 0.000 1.015 116 V CB 2.178 33.999 31.823 -0.003 0.000 1.086 116 V HN 0.504 nan 8.190 nan 0.000 0.437 117 Q N 2.663 122.554 119.800 0.152 0.000 2.311 117 Q HA 0.250 4.590 4.340 0.000 0.000 0.272 117 Q C 0.113 175.991 176.000 -0.202 0.000 1.012 117 Q CA 0.570 56.358 55.803 -0.025 0.000 0.891 117 Q CB 1.006 29.694 28.738 -0.082 0.000 1.201 117 Q HN 0.758 nan 8.270 nan 0.000 0.391 118 I N 3.977 124.324 120.570 -0.373 0.000 4.288 118 I HA 0.221 4.391 4.170 0.000 0.000 0.331 118 I C -0.344 175.512 176.117 -0.435 0.000 1.322 118 I CA 0.058 61.049 61.300 -0.514 0.000 1.149 118 I CB 0.728 38.126 38.000 -1.003 0.000 1.112 118 I HN 0.771 nan 8.210 nan 0.000 0.403 119 M N -0.601 118.802 119.600 -0.329 0.000 2.682 119 M HA 0.710 5.190 4.480 0.000 0.000 0.272 119 M C -1.464 174.732 176.300 -0.173 0.000 1.232 119 M CA -0.356 54.853 55.300 -0.151 0.000 0.849 119 M CB 2.080 34.702 32.600 0.036 0.000 1.695 119 M HN -0.131 nan 8.290 nan 0.000 0.481 120 G N 2.352 111.103 108.800 -0.080 0.000 2.503 120 G HA2 0.599 4.559 3.960 0.000 0.000 0.305 120 G HA3 0.599 4.559 3.960 0.000 0.000 0.305 120 G C -1.996 172.905 174.900 0.002 0.000 1.575 120 G CA -0.477 44.520 45.100 -0.172 0.000 0.890 120 G HN 1.547 nan 8.290 nan 0.000 0.612 121 F N 0.027 119.948 119.950 -0.048 0.000 2.725 121 F HA 0.734 5.261 4.527 0.000 0.000 0.309 121 F C -1.410 174.403 175.800 0.021 0.000 1.132 121 F CA -1.584 56.430 58.000 0.022 0.000 0.957 121 F CB 1.186 40.302 39.000 0.193 0.000 1.286 121 F HN 0.550 nan 8.300 nan 0.000 0.440 122 L N 2.746 124.095 121.223 0.211 0.000 2.410 122 L HA 0.477 4.817 4.340 0.000 0.000 0.273 122 L C 0.700 177.651 176.870 0.136 0.000 1.152 122 L CA 0.233 55.105 54.840 0.054 0.000 0.855 122 L CB 1.572 43.576 42.059 -0.092 0.000 1.129 122 L HN 0.811 nan 8.230 nan 0.000 0.463 123 V N 1.025 120.957 119.914 0.029 0.000 3.604 123 V HA 0.364 4.484 4.120 0.000 0.000 0.277 123 V C 0.107 176.180 176.094 -0.036 0.000 1.399 123 V CA 0.102 62.428 62.300 0.044 0.000 1.034 123 V CB -0.263 31.573 31.823 0.021 0.000 0.824 123 V HN 0.850 nan 8.190 nan 0.000 0.439 124 Q N 1.663 121.413 119.800 -0.084 0.000 2.320 124 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 124 Q C -1.234 174.614 176.000 -0.253 0.000 1.023 124 Q CA -0.776 54.936 55.803 -0.152 0.000 0.855 124 Q CB 2.648 31.302 28.738 -0.139 0.000 1.367 124 Q HN 0.694 nan 8.270 nan 0.000 0.406 125 R N 2.202 122.483 120.500 -0.365 0.000 2.740 125 R HA 0.710 5.051 4.340 0.000 0.000 0.282 125 R C -2.648 173.338 176.300 -0.523 0.000 0.969 125 R CA -1.826 53.887 56.100 -0.645 0.000 0.918 125 R CB 1.518 31.447 30.300 -0.618 0.000 1.175 125 R HN 0.342 nan 8.270 nan 0.000 0.464 126 P HA -0.004 nan 4.420 nan 0.000 0.266 126 P C -0.340 176.861 177.300 -0.164 0.000 1.195 126 P CA -0.217 62.685 63.100 -0.330 0.000 0.768 126 P CB 0.715 32.225 31.700 -0.316 0.000 0.838 127 K N 1.068 121.421 120.400 -0.078 0.000 2.283 127 K HA -0.050 4.270 4.320 0.000 0.000 0.202 127 K C 1.603 178.234 176.600 0.051 0.000 1.048 127 K CA 1.480 57.768 56.287 0.002 0.000 0.948 127 K CB -0.308 32.190 32.500 -0.003 0.000 0.742 127 K HN 0.563 nan 8.250 nan 0.000 0.458 128 S N 0.243 115.961 115.700 0.029 0.000 2.593 128 S HA 0.175 4.645 4.470 0.000 0.000 0.217 128 S C 0.787 175.453 174.600 0.110 0.000 0.966 128 S CA -0.373 57.861 58.200 0.058 0.000 0.914 128 S CB -0.011 63.210 63.200 0.036 0.000 0.776 128 S HN 0.183 nan 8.310 nan 0.000 0.523 129 A N 1.485 124.399 122.820 0.156 0.000 2.492 129 A HA 0.465 4.785 4.320 0.000 0.000 0.254 129 A C 0.967 178.771 177.584 0.367 0.000 1.091 129 A CA -0.710 51.503 52.037 0.294 0.000 0.768 129 A CB 0.218 19.411 19.000 0.321 0.000 1.028 129 A HN 0.411 nan 8.150 nan 0.000 0.498 130 R N 0.882 121.541 120.500 0.265 0.000 2.535 130 R HA 0.109 4.449 4.340 0.000 0.000 0.323 130 R C -0.181 176.171 176.300 0.087 0.000 0.979 130 R CA 0.372 56.537 56.100 0.107 0.000 1.120 130 R CB -0.185 30.145 30.300 0.049 0.000 1.306 130 R HN 0.961 nan 8.270 nan 0.000 0.540 131 D N -0.225 120.340 120.400 0.275 0.000 2.358 131 D HA 0.009 4.649 4.640 0.000 0.000 0.224 131 D C 0.447 176.924 176.300 0.296 0.000 1.123 131 D CA -0.487 53.650 54.000 0.227 0.000 0.833 131 D CB -0.053 40.895 40.800 0.248 0.000 0.946 131 D HN 0.572 nan 8.370 nan 0.000 0.505 132 W N -0.329 121.019 121.300 0.079 0.000 3.031 132 W HA 0.615 5.275 4.660 0.000 0.000 0.337 132 W C -1.037 175.485 176.519 0.005 0.000 1.187 132 W CA -0.939 56.445 57.345 0.066 0.000 1.166 132 W CB 0.529 30.078 29.460 0.149 0.000 1.437 132 W HN -0.365 nan 8.180 nan 0.000 0.551 133 Q N 2.523 122.302 119.800 -0.036 0.000 2.306 133 Q HA 0.442 4.782 4.340 0.000 0.000 0.265 133 Q C -2.117 173.813 176.000 -0.117 0.000 1.022 133 Q CA -2.045 53.601 55.803 -0.263 0.000 0.853 133 Q CB 2.141 30.744 28.738 -0.224 0.000 1.327 133 Q HN 0.176 nan 8.270 nan 0.000 0.449 134 P HA 0.022 nan 4.420 nan 0.000 0.269 134 P C 0.073 177.367 177.300 -0.009 0.000 1.215 134 P CA 0.171 63.258 63.100 -0.022 0.000 0.780 134 P CB 0.656 32.297 31.700 -0.099 0.000 0.898 135 A N 3.542 126.395 122.820 0.056 0.000 1.927 135 A HA -0.265 4.055 4.320 0.000 0.000 0.220 135 A C 1.788 179.365 177.584 -0.011 0.000 1.185 135 A CA 2.305 54.365 52.037 0.038 0.000 0.639 135 A CB -1.411 17.636 19.000 0.077 0.000 0.820 135 A HN 0.768 nan 8.150 nan 0.000 0.451 136 N N -1.032 117.658 118.700 -0.018 0.000 2.515 136 N HA -0.051 4.689 4.740 0.000 0.000 0.185 136 N C 0.572 176.038 175.510 -0.073 0.000 1.109 136 N CA 1.136 54.169 53.050 -0.029 0.000 0.903 136 N CB -0.085 38.392 38.487 -0.016 0.000 0.969 136 N HN 0.270 nan 8.380 nan 0.000 0.450 137 K N 0.159 120.488 120.400 -0.119 0.000 2.438 137 K HA 0.342 4.662 4.320 0.000 0.000 0.205 137 K C 1.454 177.902 176.600 -0.252 0.000 1.033 137 K CA -0.341 55.849 56.287 -0.162 0.000 1.089 137 K CB 0.284 32.685 32.500 -0.165 0.000 0.857 137 K HN 0.338 nan 8.250 nan 0.000 0.522 138 R N 0.793 121.096 120.500 -0.330 0.000 2.153 138 R HA 0.063 4.403 4.340 0.000 0.000 0.218 138 R C 0.903 176.723 176.300 -0.800 0.000 1.072 138 R CA 1.068 56.769 56.100 -0.666 0.000 0.990 138 R CB 0.181 29.981 30.300 -0.834 0.000 0.889 138 R HN 0.318 nan 8.270 nan 0.000 0.452 139 S N -0.356 115.111 115.700 -0.388 0.000 2.542 139 S HA 0.594 5.065 4.470 0.000 0.000 0.293 139 S C -0.194 174.354 174.600 -0.086 0.000 1.089 139 S CA -0.921 57.181 58.200 -0.164 0.000 0.961 139 S CB 2.263 65.508 63.200 0.075 0.000 1.062 139 S HN -0.000 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.887 119.914 -0.044 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 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