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 2qnc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CDAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 L N 3.377 124.622 121.223 0.038 0.000 2.315 2 L HA 0.386 4.715 4.340 -0.019 0.000 0.283 2 L C -0.360 176.537 176.870 0.045 0.000 1.089 2 L CA 0.170 55.030 54.840 0.032 0.000 0.833 2 L CB 0.312 42.380 42.059 0.016 0.000 1.170 2 L HN 0.231 nan 8.230 nan 0.000 0.442 3 L N 5.676 126.937 121.223 0.065 0.000 2.574 3 L HA 0.115 4.444 4.340 -0.019 0.000 0.281 3 L C 0.587 177.516 176.870 0.098 0.000 1.212 3 L CA 0.281 55.186 54.840 0.108 0.000 1.082 3 L CB -0.607 41.559 42.059 0.178 0.000 1.362 3 L HN 0.733 nan 8.230 nan 0.000 0.451 4 T N 1.427 116.022 114.554 0.069 0.000 2.887 4 T HA 0.670 5.009 4.350 -0.019 0.000 0.288 4 T C 0.657 175.390 174.700 0.055 0.000 1.021 4 T CA 0.490 62.614 62.100 0.040 0.000 1.000 4 T CB 1.711 70.586 68.868 0.011 0.000 1.034 4 T HN 0.815 nan 8.240 nan 0.000 0.467 5 G N 3.915 112.740 108.800 0.041 0.000 2.611 5 G HA2 -0.351 3.598 3.960 -0.019 0.000 0.301 5 G HA3 -0.351 3.598 3.960 -0.019 0.000 0.301 5 G C 0.925 175.870 174.900 0.076 0.000 1.233 5 G CA 0.930 46.057 45.100 0.045 0.000 0.993 5 G HN 1.001 nan 8.290 nan 0.000 0.553 6 K N 0.236 120.668 120.400 0.054 0.000 2.228 6 K HA -0.000 4.309 4.320 -0.019 0.000 0.205 6 K C 2.705 179.344 176.600 0.066 0.000 1.045 6 K CA 1.887 58.206 56.287 0.054 0.000 0.931 6 K CB -0.320 32.201 32.500 0.036 0.000 0.727 6 K HN 0.477 nan 8.250 nan 0.000 0.458 7 L N -0.123 121.145 121.223 0.076 0.000 2.083 7 L HA -0.214 4.115 4.340 -0.019 0.000 0.209 7 L C 2.311 179.244 176.870 0.105 0.000 1.083 7 L CA 1.173 56.062 54.840 0.081 0.000 0.752 7 L CB -0.534 41.574 42.059 0.081 0.000 0.899 7 L HN 0.264 nan 8.230 nan 0.000 0.433 8 Y N 1.200 121.505 120.300 0.008 0.000 2.060 8 Y HA -0.316 4.222 4.550 -0.019 0.000 0.276 8 Y C 2.664 178.572 175.900 0.012 0.000 1.127 8 Y CA 1.751 59.851 58.100 0.001 0.000 1.104 8 Y CB -0.279 38.170 38.460 -0.017 0.000 0.983 8 Y HN -0.075 nan 8.280 nan 0.000 0.483 9 K N 0.078 120.494 120.400 0.027 0.000 2.160 9 K HA -0.245 4.063 4.320 -0.019 0.000 0.206 9 K C 2.087 178.651 176.600 -0.059 0.000 1.047 9 K CA 1.928 58.185 56.287 -0.051 0.000 0.930 9 K CB -0.172 32.346 32.500 0.031 0.000 0.720 9 K HN 0.500 nan 8.250 nan 0.000 0.450 10 E N 0.192 120.384 120.200 -0.012 0.000 2.017 10 E HA -0.237 4.102 4.350 -0.019 0.000 0.193 10 E C 2.012 178.627 176.600 0.025 0.000 0.997 10 E CA 1.257 57.664 56.400 0.012 0.000 0.804 10 E CB 0.007 29.726 29.700 0.032 0.000 0.757 10 E HN 0.214 nan 8.360 nan 0.000 0.448 11 E N 1.349 121.561 120.200 0.021 0.000 2.086 11 E HA -0.237 4.102 4.350 -0.019 0.000 0.200 11 E C 1.770 178.469 176.600 0.164 0.000 1.012 11 E CA 1.726 58.191 56.400 0.109 0.000 0.812 11 E CB 0.024 29.764 29.700 0.066 0.000 0.743 11 E HN 0.077 nan 8.360 nan 0.000 0.453 12 K N -0.334 120.036 120.400 -0.050 0.000 2.074 12 K HA -0.261 4.047 4.320 -0.019 0.000 0.209 12 K C 2.294 178.978 176.600 0.140 0.000 1.048 12 K CA 1.611 57.883 56.287 -0.026 0.000 0.926 12 K CB -0.213 32.184 32.500 -0.172 0.000 0.713 12 K HN 0.080 nan 8.250 nan 0.000 0.444 13 Q N 1.654 121.507 119.800 0.089 0.000 2.030 13 Q HA -0.165 4.164 4.340 -0.019 0.000 0.204 13 Q C 1.584 177.692 176.000 0.180 0.000 0.986 13 Q CA 1.881 57.756 55.803 0.120 0.000 0.843 13 Q CB -0.039 28.730 28.738 0.052 0.000 0.904 13 Q HN 0.167 nan 8.270 nan 0.000 0.420 14 K N -0.888 119.598 120.400 0.143 0.000 2.089 14 K HA -0.184 4.124 4.320 -0.019 0.000 0.210 14 K C 2.006 178.648 176.600 0.069 0.000 1.048 14 K CA 1.656 57.996 56.287 0.087 0.000 0.926 14 K CB -0.358 32.176 32.500 0.057 0.000 0.714 14 K HN 0.157 nan 8.250 nan 0.000 0.448 15 F N -0.254 119.718 119.950 0.037 0.000 2.084 15 F HA -0.186 4.330 4.527 -0.018 0.000 0.296 15 F C 2.366 178.180 175.800 0.024 0.000 1.111 15 F CA 1.264 59.279 58.000 0.026 0.000 1.224 15 F CB -0.781 38.232 39.000 0.022 0.000 0.991 15 F HN 0.015 nan 8.300 nan 0.000 0.471 16 Y N 1.493 121.907 120.300 0.189 0.000 2.172 16 Y HA -0.368 4.171 4.550 -0.019 0.000 0.280 16 Y C 1.928 177.861 175.900 0.055 0.000 1.209 16 Y CA 2.126 60.284 58.100 0.097 0.000 1.171 16 Y CB -0.614 37.882 38.460 0.061 0.000 0.965 16 Y HN 0.107 nan 8.280 nan 0.000 0.520 17 D N -0.296 120.114 120.400 0.017 0.000 2.144 17 D HA -0.034 4.595 4.640 -0.019 0.000 0.207 17 D C 2.373 178.614 176.300 -0.098 0.000 0.970 17 D CA 1.385 55.361 54.000 -0.039 0.000 0.853 17 D CB -1.030 39.809 40.800 0.064 0.000 1.007 17 D HN 0.395 nan 8.370 nan 0.000 0.469 18 A N 0.846 123.612 122.820 -0.091 0.000 2.084 18 A HA -0.253 4.056 4.320 -0.019 0.000 0.221 18 A C 1.917 179.437 177.584 -0.107 0.000 1.161 18 A CA 1.579 53.547 52.037 -0.114 0.000 0.653 18 A CB -0.549 18.342 19.000 -0.182 0.000 0.802 18 A HN 0.317 nan 8.150 nan 0.000 0.457 19 Q N -2.042 117.684 119.800 -0.123 0.000 2.391 19 Q HA 0.082 4.411 4.340 -0.019 0.000 0.211 19 Q C -0.435 175.452 176.000 -0.188 0.000 0.908 19 Q CA 0.267 55.995 55.803 -0.124 0.000 0.920 19 Q CB 0.155 28.841 28.738 -0.087 0.000 1.056 19 Q HN 0.742 nan 8.270 nan 0.000 0.523 20 N N 0.042 118.574 118.700 -0.279 0.000 2.780 20 N HA -0.167 4.562 4.740 -0.019 0.000 0.247 20 N C 0.320 175.594 175.510 -0.392 0.000 1.076 20 N CA 0.437 53.314 53.050 -0.289 0.000 0.688 20 N CB -1.513 36.890 38.487 -0.140 0.000 0.957 20 N HN 0.528 nan 8.380 nan 0.000 0.551 21 G N -1.451 106.852 108.800 -0.827 0.000 2.187 21 G HA2 -0.392 3.557 3.960 -0.019 0.000 0.261 21 G HA3 -0.392 3.557 3.960 -0.019 0.000 0.261 21 G C -0.100 174.685 174.900 -0.192 0.000 1.000 21 G CA 0.676 45.431 45.100 -0.574 0.000 0.718 21 G HN 0.331 nan 8.290 nan 0.000 0.519 22 K N 0.017 120.307 120.400 -0.182 0.000 2.211 22 K HA 0.423 4.732 4.320 -0.019 0.000 0.275 22 K C 0.410 176.983 176.600 -0.044 0.000 1.024 22 K CA -0.847 55.392 56.287 -0.081 0.000 0.887 22 K CB 1.327 33.785 32.500 -0.070 0.000 1.084 22 K HN 0.256 nan 8.250 nan 0.000 0.463 23 C N 5.607 124.897 119.300 -0.016 0.000 2.624 23 C HA 0.135 4.584 4.460 -0.019 0.000 0.397 23 C C 2.003 176.993 174.990 -0.000 0.000 1.331 23 C CA -0.565 58.453 59.018 -0.001 0.000 1.716 23 C CB -1.481 26.259 27.740 -0.001 0.000 2.452 23 C HN 0.827 nan 8.230 nan 0.000 0.586 24 L N 5.867 127.097 121.223 0.012 0.000 2.551 24 L HA -0.126 4.203 4.340 -0.019 0.000 0.230 24 L C 1.548 178.424 176.870 0.010 0.000 1.163 24 L CA 1.216 56.066 54.840 0.015 0.000 0.826 24 L CB -0.520 41.561 42.059 0.037 0.000 0.943 24 L HN 0.777 nan 8.230 nan 0.000 0.452 25 I N -1.360 119.214 120.570 0.006 0.000 3.632 25 I HA -0.130 4.029 4.170 -0.019 0.000 0.246 25 I C 2.500 178.617 176.117 0.001 0.000 1.125 25 I CA 0.483 61.786 61.300 0.005 0.000 1.519 25 I CB -0.178 37.826 38.000 0.006 0.000 1.555 25 I HN 0.297 nan 8.210 nan 0.000 0.452 26 C N 0.474 119.773 119.300 -0.001 0.000 2.432 26 C HA 0.050 4.498 4.460 -0.019 0.000 0.280 26 C C 1.631 176.620 174.990 -0.002 0.000 1.353 26 C CA 0.144 59.162 59.018 -0.001 0.000 1.766 26 C CB -0.937 26.802 27.740 -0.003 0.000 1.924 26 C HN 0.729 nan 8.230 nan 0.000 0.509 27 Q N -0.912 118.886 119.800 -0.003 0.000 2.324 27 Q HA -0.221 4.108 4.340 -0.019 0.000 0.200 27 Q C 0.253 176.250 176.000 -0.006 0.000 0.645 27 Q CA 1.177 56.976 55.803 -0.007 0.000 1.377 27 Q CB -1.195 27.539 28.738 -0.007 0.000 1.486 27 Q HN 0.813 nan 8.270 nan 0.000 0.796 28 R N 1.353 121.852 120.500 -0.002 0.000 2.893 28 R HA 0.170 4.498 4.340 -0.019 0.000 0.279 28 R C 0.014 176.316 176.300 0.005 0.000 1.076 28 R CA 0.123 56.225 56.100 0.002 0.000 1.203 28 R CB 0.253 30.556 30.300 0.005 0.000 1.137 28 R HN 0.147 nan 8.270 nan 0.000 0.541 29 E N 1.260 121.467 120.200 0.013 0.000 2.257 29 E HA 0.039 4.378 4.350 -0.019 0.000 0.278 29 E C -0.105 176.523 176.600 0.048 0.000 1.049 29 E CA -0.224 56.189 56.400 0.022 0.000 0.876 29 E CB 0.579 30.297 29.700 0.031 0.000 1.035 29 E HN 0.234 nan 8.360 nan 0.000 0.419 30 L N 2.829 124.090 121.223 0.064 0.000 2.517 30 L HA -0.093 4.236 4.340 -0.019 0.000 0.294 30 L C 1.137 178.098 176.870 0.152 0.000 1.264 30 L CA 0.136 55.049 54.840 0.121 0.000 0.839 30 L CB 0.066 42.250 42.059 0.207 0.000 1.098 30 L HN 0.618 nan 8.230 nan 0.000 0.525 31 N N 2.328 121.102 118.700 0.124 0.000 2.458 31 N HA -0.005 4.724 4.740 -0.019 0.000 0.258 31 N C -1.862 173.703 175.510 0.091 0.000 1.219 31 N CA -1.065 52.037 53.050 0.087 0.000 0.902 31 N CB 1.390 39.912 38.487 0.058 0.000 1.076 31 N HN 0.247 nan 8.380 nan 0.000 0.455 32 P HA -0.091 nan 4.420 nan 0.000 0.221 32 P C -0.308 176.933 177.300 -0.099 0.000 1.145 32 P CA 1.060 64.165 63.100 0.008 0.000 0.795 32 P CB 0.100 31.810 31.700 0.016 0.000 0.775 33 D N -0.513 119.845 120.400 -0.071 0.000 2.393 33 D HA 0.014 4.643 4.640 -0.019 0.000 0.232 33 D C 1.293 177.508 176.300 -0.143 0.000 1.192 33 D CA -0.132 53.810 54.000 -0.096 0.000 0.882 33 D CB 0.686 41.464 40.800 -0.038 0.000 1.038 33 D HN -0.219 nan 8.370 nan 0.000 0.499 34 V N 4.171 123.909 119.914 -0.293 0.000 2.231 34 V HA -0.295 3.814 4.120 -0.019 0.000 0.248 34 V C 2.323 178.355 176.094 -0.105 0.000 1.054 34 V CA 1.567 63.660 62.300 -0.345 0.000 1.015 34 V CB -0.473 31.071 31.823 -0.465 0.000 0.638 34 V HN 0.579 nan 8.190 nan 0.000 0.444 35 Q N -0.314 119.438 119.800 -0.080 0.000 2.368 35 Q HA -0.121 4.207 4.340 -0.019 0.000 0.210 35 Q C 2.317 178.327 176.000 0.018 0.000 0.982 35 Q CA 1.595 57.382 55.803 -0.026 0.000 0.884 35 Q CB -0.833 27.894 28.738 -0.019 0.000 0.933 35 Q HN 0.709 nan 8.270 nan 0.000 0.460 36 A N 1.387 124.220 122.820 0.021 0.000 1.902 36 A HA -0.117 4.192 4.320 -0.019 0.000 0.217 36 A C 1.130 178.797 177.584 0.138 0.000 1.181 36 A CA 0.476 52.551 52.037 0.064 0.000 0.623 36 A CB -0.333 18.696 19.000 0.048 0.000 0.818 36 A HN 0.319 nan 8.150 nan 0.000 0.443 37 N N 0.634 119.410 118.700 0.127 0.000 2.416 37 N HA 0.029 4.758 4.740 -0.019 0.000 0.246 37 N C -0.595 175.067 175.510 0.254 0.000 1.260 37 N CA 0.376 53.532 53.050 0.176 0.000 0.897 37 N CB 0.021 38.594 38.487 0.144 0.000 1.110 37 N HN 0.548 nan 8.380 nan 0.000 0.439 38 H N 0.794 119.887 119.070 0.038 0.000 2.562 38 H HA 0.173 4.718 4.556 -0.019 0.000 0.314 38 H C -0.187 175.146 175.328 0.008 0.000 1.079 38 H CA -0.800 55.273 56.048 0.042 0.000 1.349 38 H CB 1.367 31.158 29.762 0.049 0.000 1.432 38 H HN 0.217 nan 8.280 nan 0.000 0.479 39 L N 4.424 125.711 121.223 0.106 0.000 2.282 39 L HA 0.120 4.449 4.340 -0.019 0.000 0.287 39 L C -0.159 176.755 176.870 0.072 0.000 1.075 39 L CA -0.289 54.534 54.840 -0.028 0.000 0.839 39 L CB 0.108 42.058 42.059 -0.182 0.000 1.219 39 L HN 0.596 nan 8.230 nan 0.000 0.434 40 D N 3.653 124.082 120.400 0.048 0.000 2.339 40 D HA 0.271 4.900 4.640 -0.019 0.000 0.245 40 D C -0.647 175.734 176.300 0.135 0.000 1.115 40 D CA 0.361 54.418 54.000 0.096 0.000 0.917 40 D CB 0.537 41.361 40.800 0.040 0.000 1.192 40 D HN 0.654 nan 8.370 nan 0.000 0.428 41 H N 0.741 119.838 119.070 0.045 0.000 2.996 41 H HA 0.255 4.800 4.556 -0.018 0.000 0.368 41 H C -1.341 174.036 175.328 0.083 0.000 1.185 41 H CA -0.891 55.198 56.048 0.069 0.000 1.160 41 H CB 1.116 30.941 29.762 0.104 0.000 1.820 41 H HN 0.308 nan 8.280 nan 0.000 0.547 42 D N 1.471 121.852 120.400 -0.031 0.000 2.450 42 D HA -0.020 4.609 4.640 -0.019 0.000 0.247 42 D C 0.593 176.843 176.300 -0.084 0.000 1.162 42 D CA 0.294 54.245 54.000 -0.081 0.000 0.879 42 D CB 0.300 41.121 40.800 0.035 0.000 1.163 42 D HN 0.678 nan 8.370 nan 0.000 0.472 43 H N 1.763 120.674 119.070 -0.264 0.000 2.553 43 H HA -0.031 4.514 4.556 -0.019 0.000 0.269 43 H C 0.326 175.639 175.328 -0.026 0.000 1.011 43 H CA -0.345 55.595 56.048 -0.179 0.000 1.150 43 H CB 0.537 30.213 29.762 -0.143 0.000 1.339 43 H HN 0.376 nan 8.280 nan 0.000 0.604 44 E N 0.906 121.172 120.200 0.111 0.000 2.436 44 E HA -0.034 4.305 4.350 -0.019 0.000 0.262 44 E C 0.558 177.211 176.600 0.088 0.000 1.063 44 E CA 0.157 56.608 56.400 0.086 0.000 0.944 44 E CB 0.727 30.470 29.700 0.071 0.000 0.950 44 E HN 0.288 nan 8.360 nan 0.000 0.444 45 L N 1.936 123.197 121.223 0.063 0.000 2.547 45 L HA 0.253 4.582 4.340 -0.019 0.000 0.218 45 L C 0.177 177.074 176.870 0.044 0.000 1.048 45 L CA -0.109 54.762 54.840 0.051 0.000 0.859 45 L CB 0.110 42.190 42.059 0.035 0.000 1.128 45 L HN 0.371 nan 8.230 nan 0.000 0.483 46 N N 0.862 119.586 118.700 0.041 0.000 2.400 46 N HA 0.564 5.293 4.740 -0.019 0.000 0.288 46 N C 0.071 175.605 175.510 0.039 0.000 1.024 46 N CA 0.580 53.651 53.050 0.035 0.000 0.894 46 N CB 2.015 40.519 38.487 0.029 0.000 1.173 46 N HN 0.254 nan 8.380 nan 0.000 0.487 47 G N 1.991 110.814 108.800 0.037 0.000 2.353 47 G HA2 -0.111 3.837 3.960 -0.019 0.000 0.615 47 G HA3 -0.111 3.837 3.960 -0.019 0.000 0.615 47 G C -2.190 172.735 174.900 0.041 0.000 1.280 47 G CA -0.654 44.469 45.100 0.038 0.000 1.000 47 G HN 0.390 nan 8.290 nan 0.000 0.516 48 P HA 0.149 nan 4.420 nan 0.000 0.240 48 P C 1.039 178.370 177.300 0.052 0.000 1.190 48 P CA 0.806 63.931 63.100 0.042 0.000 0.781 48 P CB 0.222 31.944 31.700 0.037 0.000 0.931 49 K N -0.075 120.359 120.400 0.056 0.000 2.276 49 K HA 0.275 4.584 4.320 -0.019 0.000 0.198 49 K C 1.151 177.801 176.600 0.082 0.000 1.052 49 K CA 0.018 56.345 56.287 0.066 0.000 0.984 49 K CB -0.112 32.424 32.500 0.061 0.000 0.836 49 K HN -0.005 nan 8.250 nan 0.000 0.490 50 A N 1.226 124.093 122.820 0.078 0.000 2.603 50 A HA 0.199 4.508 4.320 -0.019 0.000 0.235 50 A C 1.394 179.052 177.584 0.123 0.000 1.035 50 A CA 1.063 53.158 52.037 0.096 0.000 0.755 50 A CB -0.824 18.220 19.000 0.074 0.000 0.954 50 A HN 0.609 nan 8.150 nan 0.000 0.511 51 G N 1.434 110.350 108.800 0.193 0.000 2.249 51 G HA2 -0.308 3.641 3.960 -0.019 0.000 0.269 51 G HA3 -0.308 3.641 3.960 -0.019 0.000 0.269 51 G C 0.485 175.512 174.900 0.211 0.000 0.979 51 G CA 1.049 46.292 45.100 0.238 0.000 0.644 51 G HN 0.842 nan 8.290 nan 0.000 0.546 52 K N 0.561 121.064 120.400 0.173 0.000 2.401 52 K HA 0.361 4.669 4.320 -0.019 0.000 0.278 52 K C 0.695 177.399 176.600 0.173 0.000 1.018 52 K CA -0.290 56.083 56.287 0.143 0.000 0.981 52 K CB 1.486 34.053 32.500 0.113 0.000 0.933 52 K HN 0.094 nan 8.250 nan 0.000 0.477 53 V N 4.993 124.992 119.914 0.141 0.000 2.470 53 V HA 0.065 4.174 4.120 -0.019 0.000 0.276 53 V C 1.597 177.745 176.094 0.090 0.000 1.040 53 V CA 0.166 62.526 62.300 0.100 0.000 1.008 53 V CB 0.474 32.300 31.823 0.006 0.000 0.990 53 V HN 0.647 nan 8.190 nan 0.000 0.477 54 R N 3.019 123.556 120.500 0.063 0.000 2.300 54 R HA 0.409 4.737 4.340 -0.019 0.000 0.199 54 R C 0.831 177.182 176.300 0.086 0.000 0.920 54 R CA 0.530 56.676 56.100 0.077 0.000 1.046 54 R CB 0.550 30.882 30.300 0.053 0.000 0.984 54 R HN 0.973 nan 8.270 nan 0.000 0.493 55 G N 0.692 109.468 108.800 -0.040 0.000 2.357 55 G HA2 -0.073 3.876 3.960 -0.019 0.000 0.643 55 G HA3 -0.073 3.876 3.960 -0.019 0.000 0.643 55 G C -1.940 172.879 174.900 -0.134 0.000 1.358 55 G CA -1.101 44.004 45.100 0.008 0.000 0.986 55 G HN 0.017 nan 8.290 nan 0.000 0.620 56 L N 0.377 121.587 121.223 -0.021 0.000 2.290 56 L HA 0.842 5.171 4.340 -0.019 0.000 0.284 56 L C 0.016 176.913 176.870 0.045 0.000 1.078 56 L CA -0.383 54.454 54.840 -0.005 0.000 0.815 56 L CB 0.658 42.769 42.059 0.087 0.000 1.162 56 L HN 0.564 nan 8.230 nan 0.000 0.435 57 L N 4.117 125.363 121.223 0.039 0.000 2.333 57 L HA 0.535 4.864 4.340 -0.019 0.000 0.263 57 L C -0.365 176.496 176.870 -0.015 0.000 1.014 57 L CA -1.120 53.730 54.840 0.016 0.000 0.820 57 L CB 1.956 44.015 42.059 0.001 0.000 1.352 57 L HN 0.736 nan 8.230 nan 0.000 0.421 58 C N -0.215 119.056 119.300 -0.048 0.000 2.652 58 C HA 0.130 4.579 4.460 -0.019 0.000 0.412 58 C C 1.879 176.702 174.990 -0.278 0.000 1.294 58 C CA -0.606 58.356 59.018 -0.093 0.000 2.127 58 C CB 0.219 27.930 27.740 -0.049 0.000 2.691 58 C HN 1.013 nan 8.230 nan 0.000 0.615 59 N N 2.763 121.212 118.700 -0.419 0.000 2.133 59 N HA -0.241 4.487 4.740 -0.019 0.000 0.193 59 N C 1.187 176.446 175.510 -0.418 0.000 1.012 59 N CA 2.166 54.728 53.050 -0.814 0.000 0.871 59 N CB -0.670 37.653 38.487 -0.272 0.000 1.011 59 N HN 0.900 nan 8.380 nan 0.000 0.435 60 L N 0.140 121.248 121.223 -0.192 0.000 2.007 60 L HA -0.106 4.223 4.340 -0.019 0.000 0.205 60 L C 2.726 179.551 176.870 -0.076 0.000 1.073 60 L CA 1.442 56.226 54.840 -0.093 0.000 0.744 60 L CB -0.763 41.269 42.059 -0.046 0.000 0.898 60 L HN 0.269 nan 8.230 nan 0.000 0.435 61 C N 0.088 119.344 119.300 -0.073 0.000 2.413 61 C HA -0.220 4.229 4.460 -0.019 0.000 0.276 61 C C 2.531 177.501 174.990 -0.035 0.000 1.248 61 C CA 1.080 60.075 59.018 -0.038 0.000 1.742 61 C CB -0.922 26.802 27.740 -0.028 0.000 2.017 61 C HN 0.630 nan 8.230 nan 0.000 0.481 62 D N 0.997 121.354 120.400 -0.071 0.000 2.104 62 D HA -0.136 4.493 4.640 -0.019 0.000 0.194 62 D C 2.092 178.405 176.300 0.022 0.000 0.994 62 D CA 1.937 55.931 54.000 -0.012 0.000 0.830 62 D CB -0.183 40.640 40.800 0.038 0.000 0.959 62 D HN 0.415 nan 8.370 nan 0.000 0.452 63 A N -0.052 122.778 122.820 0.016 0.000 2.014 63 A HA 0.240 4.549 4.320 -0.019 0.000 0.218 63 A C 2.292 179.892 177.584 0.026 0.000 1.163 63 A CA 1.592 53.656 52.037 0.044 0.000 0.652 63 A CB -0.721 18.312 19.000 0.055 0.000 0.808 63 A HN 0.338 nan 8.150 nan 0.000 0.449 64 A N -0.232 122.598 122.820 0.017 0.000 1.898 64 A HA -0.138 4.171 4.320 -0.019 0.000 0.216 64 A C 2.043 179.655 177.584 0.046 0.000 1.181 64 A CA 1.589 53.645 52.037 0.031 0.000 0.620 64 A CB -0.423 18.591 19.000 0.024 0.000 0.819 64 A HN 0.520 nan 8.150 nan 0.000 0.442 65 E N 0.352 120.573 120.200 0.036 0.000 2.153 65 E HA -0.149 4.189 4.350 -0.019 0.000 0.194 65 E C 2.011 178.635 176.600 0.040 0.000 0.988 65 E CA 1.334 57.764 56.400 0.049 0.000 0.811 65 E CB -0.475 29.241 29.700 0.026 0.000 0.746 65 E HN 0.480 nan 8.360 nan 0.000 0.466 66 G N 0.764 109.571 108.800 0.012 0.000 2.408 66 G HA2 -0.250 3.699 3.960 -0.019 0.000 0.217 66 G HA3 -0.250 3.699 3.960 -0.019 0.000 0.217 66 G C 1.582 176.518 174.900 0.060 0.000 1.150 66 G CA 0.426 45.527 45.100 0.001 0.000 0.776 66 G HN 0.193 nan 8.290 nan 0.000 0.542 67 Q N -0.143 119.700 119.800 0.072 0.000 2.046 67 Q HA -0.021 4.308 4.340 -0.019 0.000 0.200 67 Q C 2.814 178.900 176.000 0.143 0.000 0.975 67 Q CA 0.849 56.721 55.803 0.116 0.000 0.836 67 Q CB -0.503 28.288 28.738 0.089 0.000 0.896 67 Q HN 0.344 nan 8.270 nan 0.000 0.428 68 M N 0.961 120.642 119.600 0.134 0.000 2.115 68 M HA -0.207 4.261 4.480 -0.019 0.000 0.258 68 M C 2.129 178.521 176.300 0.154 0.000 1.071 68 M CA 1.658 57.070 55.300 0.187 0.000 1.100 68 M CB -1.298 31.438 32.600 0.227 0.000 1.292 68 M HN 0.177 nan 8.290 nan 0.000 0.415 69 K N -0.770 119.656 120.400 0.044 0.000 1.987 69 K HA -0.289 4.020 4.320 -0.019 0.000 0.216 69 K C 2.114 178.621 176.600 -0.154 0.000 1.051 69 K CA 2.337 58.444 56.287 -0.301 0.000 0.942 69 K CB -0.461 31.886 32.500 -0.256 0.000 0.722 69 K HN 0.338 nan 8.250 nan 0.000 0.444 70 H N 0.816 119.828 119.070 -0.095 0.000 2.292 70 H HA -0.158 4.388 4.556 -0.016 0.000 0.292 70 H C 1.830 177.130 175.328 -0.047 0.000 1.100 70 H CA 2.450 58.461 56.048 -0.062 0.000 1.238 70 H CB 0.077 29.821 29.762 -0.029 0.000 1.355 70 H HN 0.097 nan 8.280 nan 0.000 0.484 71 K N -0.086 120.255 120.400 -0.100 0.000 2.063 71 K HA -0.165 4.144 4.320 -0.019 0.000 0.208 71 K C 2.301 178.812 176.600 -0.148 0.000 1.048 71 K CA 1.405 57.619 56.287 -0.122 0.000 0.928 71 K CB -1.116 31.411 32.500 0.045 0.000 0.713 71 K HN 0.363 nan 8.250 nan 0.000 0.442 72 F N 2.885 122.690 119.950 -0.242 0.000 2.161 72 F HA -0.231 4.291 4.527 -0.009 0.000 0.300 72 F C 1.711 177.305 175.800 -0.342 0.000 1.089 72 F CA 1.368 59.171 58.000 -0.328 0.000 1.282 72 F CB -0.247 38.575 39.000 -0.297 0.000 1.010 72 F HN 0.074 nan 8.300 nan 0.000 0.485 73 N N 0.661 119.165 118.700 -0.326 0.000 2.025 73 N HA -0.215 4.513 4.740 -0.019 0.000 0.194 73 N C 2.013 177.272 175.510 -0.418 0.000 1.044 73 N CA 1.609 54.430 53.050 -0.383 0.000 0.851 73 N CB -0.776 37.554 38.487 -0.261 0.000 1.036 73 N HN 0.295 nan 8.380 nan 0.000 0.422 74 R N 1.207 121.450 120.500 -0.427 0.000 2.341 74 R HA -0.033 4.296 4.340 -0.019 0.000 0.213 74 R C 1.983 178.108 176.300 -0.292 0.000 1.082 74 R CA 0.810 56.705 56.100 -0.342 0.000 1.017 74 R CB -0.040 30.029 30.300 -0.385 0.000 0.860 74 R HN 0.331 nan 8.270 nan 0.000 0.473 75 S N -1.601 113.878 115.700 -0.368 0.000 2.402 75 S HA -0.001 4.457 4.470 -0.019 0.000 0.229 75 S C 1.537 175.942 174.600 -0.324 0.000 1.021 75 S CA 1.171 59.168 58.200 -0.337 0.000 0.974 75 S CB 0.183 63.114 63.200 -0.448 0.000 0.800 75 S HN 0.534 nan 8.310 nan 0.000 0.484 76 G N 1.024 109.593 108.800 -0.386 0.000 2.284 76 G HA2 -0.225 3.724 3.960 -0.019 0.000 0.216 76 G HA3 -0.225 3.724 3.960 -0.019 0.000 0.216 76 G C 0.735 175.432 174.900 -0.338 0.000 1.009 76 G CA 0.149 45.073 45.100 -0.292 0.000 0.625 76 G HN 0.507 nan 8.290 nan 0.000 0.501 77 L N 0.551 121.481 121.223 -0.489 0.000 2.549 77 L HA 0.051 4.380 4.340 -0.019 0.000 0.230 77 L C 2.635 179.233 176.870 -0.453 0.000 1.162 77 L CA 1.504 56.075 54.840 -0.449 0.000 0.834 77 L CB -0.334 41.384 42.059 -0.568 0.000 0.947 77 L HN 0.239 nan 8.230 nan 0.000 0.452 78 K N 1.338 121.401 120.400 -0.561 0.000 2.001 78 K HA -0.067 4.242 4.320 -0.019 0.000 0.208 78 K C 1.950 178.434 176.600 -0.193 0.000 1.048 78 K CA 1.525 57.581 56.287 -0.385 0.000 0.932 78 K CB -0.808 31.462 32.500 -0.384 0.000 0.715 78 K HN 0.155 nan 8.250 nan 0.000 0.437 79 G N -0.160 108.531 108.800 -0.181 0.000 2.653 79 G HA2 -0.143 3.806 3.960 -0.019 0.000 0.212 79 G HA3 -0.143 3.806 3.960 -0.019 0.000 0.212 79 G C 0.540 175.391 174.900 -0.082 0.000 1.138 79 G CA 0.318 45.351 45.100 -0.112 0.000 0.782 79 G HN 0.311 nan 8.290 nan 0.000 0.535 80 Q N -0.332 119.414 119.800 -0.089 0.000 2.165 80 Q HA 0.244 4.572 4.340 -0.019 0.000 0.245 80 Q C 1.252 177.243 176.000 -0.014 0.000 0.841 80 Q CA -0.001 55.774 55.803 -0.047 0.000 1.078 80 Q CB 0.341 29.050 28.738 -0.047 0.000 1.169 80 Q HN 0.367 nan 8.270 nan 0.000 0.475 81 G N 0.927 109.721 108.800 -0.011 0.000 2.321 81 G HA2 -0.275 3.673 3.960 -0.019 0.000 0.287 81 G HA3 -0.275 3.673 3.960 -0.019 0.000 0.287 81 G C 0.190 175.134 174.900 0.074 0.000 1.018 81 G CA 0.494 45.611 45.100 0.029 0.000 0.855 81 G HN 0.252 nan 8.290 nan 0.000 0.507 82 V N 0.262 120.235 119.914 0.098 0.000 2.461 82 V HA 0.373 4.482 4.120 -0.019 0.000 0.275 82 V C 0.546 176.837 176.094 0.329 0.000 1.047 82 V CA -0.832 61.590 62.300 0.204 0.000 0.955 82 V CB 1.705 33.665 31.823 0.227 0.000 0.988 82 V HN 0.360 nan 8.190 nan 0.000 0.471 83 D N 2.708 123.251 120.400 0.238 0.000 2.348 83 D HA 0.061 4.690 4.640 -0.019 0.000 0.253 83 D C 0.535 176.891 176.300 0.093 0.000 1.161 83 D CA -0.073 54.041 54.000 0.189 0.000 0.876 83 D CB 0.735 41.602 40.800 0.112 0.000 1.160 83 D HN 0.508 nan 8.370 nan 0.000 0.459 84 Y N 4.517 124.683 120.300 -0.223 0.000 2.014 84 Y HA -0.253 4.285 4.550 -0.019 0.000 0.270 84 Y C 1.872 177.602 175.900 -0.285 0.000 1.145 84 Y CA 1.749 59.407 58.100 -0.737 0.000 1.106 84 Y CB -0.554 37.585 38.460 -0.535 0.000 0.968 84 Y HN 0.532 nan 8.280 nan 0.000 0.484 85 L N 0.054 121.130 121.223 -0.246 0.000 2.043 85 L HA -0.265 4.064 4.340 -0.019 0.000 0.212 85 L C 2.492 179.265 176.870 -0.162 0.000 1.075 85 L CA 1.906 56.590 54.840 -0.259 0.000 0.752 85 L CB -0.619 41.381 42.059 -0.097 0.000 0.891 85 L HN 0.407 nan 8.230 nan 0.000 0.432 86 E N -0.953 119.211 120.200 -0.059 0.000 2.031 86 E HA -0.281 4.058 4.350 -0.019 0.000 0.193 86 E C 1.830 178.437 176.600 0.011 0.000 0.994 86 E CA 1.673 58.067 56.400 -0.010 0.000 0.800 86 E CB -0.497 29.229 29.700 0.044 0.000 0.752 86 E HN 0.613 nan 8.360 nan 0.000 0.447 87 W N 1.915 123.114 121.300 -0.167 0.000 2.355 87 W HA -0.195 4.457 4.660 -0.013 0.000 0.309 87 W C 2.234 178.630 176.519 -0.205 0.000 1.206 87 W CA 1.220 58.482 57.345 -0.139 0.000 1.284 87 W CB -0.368 29.047 29.460 -0.074 0.000 1.145 87 W HN 0.075 nan 8.180 nan 0.000 0.502 88 L N 1.597 122.832 121.223 0.021 0.000 2.013 88 L HA -0.267 4.062 4.340 -0.019 0.000 0.212 88 L C 2.459 179.158 176.870 -0.285 0.000 1.073 88 L CA 2.786 57.507 54.840 -0.198 0.000 0.753 88 L CB -1.394 40.409 42.059 -0.426 0.000 0.890 88 L HN 0.311 nan 8.230 nan 0.000 0.432 89 E N -0.874 119.198 120.200 -0.215 0.000 2.070 89 E HA -0.283 4.056 4.350 -0.019 0.000 0.197 89 E C 1.876 178.363 176.600 -0.188 0.000 1.004 89 E CA 1.595 57.895 56.400 -0.166 0.000 0.805 89 E CB -0.100 29.532 29.700 -0.113 0.000 0.744 89 E HN 0.591 nan 8.360 nan 0.000 0.451 90 N N 0.757 119.316 118.700 -0.235 0.000 2.120 90 N HA -0.177 4.551 4.740 -0.019 0.000 0.188 90 N C 1.938 177.256 175.510 -0.320 0.000 1.024 90 N CA 0.957 53.857 53.050 -0.251 0.000 0.852 90 N CB -0.496 37.828 38.487 -0.271 0.000 1.003 90 N HN 0.216 nan 8.380 nan 0.000 0.424 91 L N 0.885 121.785 121.223 -0.539 0.000 1.970 91 L HA -0.095 4.234 4.340 -0.019 0.000 0.212 91 L C 2.112 178.873 176.870 -0.183 0.000 1.071 91 L CA 1.306 55.856 54.840 -0.484 0.000 0.751 91 L CB -0.911 40.706 42.059 -0.736 0.000 0.889 91 L HN 0.067 nan 8.230 nan 0.000 0.432 92 L N -0.655 120.463 121.223 -0.174 0.000 2.089 92 L HA -0.252 4.077 4.340 -0.019 0.000 0.213 92 L C 2.366 179.206 176.870 -0.051 0.000 1.079 92 L CA 2.555 57.342 54.840 -0.088 0.000 0.758 92 L CB -1.134 40.873 42.059 -0.087 0.000 0.891 92 L HN 0.421 nan 8.230 nan 0.000 0.433 93 T N -1.757 112.761 114.554 -0.059 0.000 2.708 93 T HA -0.241 4.098 4.350 -0.019 0.000 0.266 93 T C 1.617 176.326 174.700 0.015 0.000 1.037 93 T CA 1.689 63.774 62.100 -0.026 0.000 1.146 93 T CB -0.500 68.347 68.868 -0.036 0.000 0.865 93 T HN 0.501 nan 8.240 nan 0.000 0.435 94 Y N 1.866 122.083 120.300 -0.139 0.000 2.114 94 Y HA -0.146 4.395 4.550 -0.016 0.000 0.282 94 Y C 1.994 177.820 175.900 -0.123 0.000 1.165 94 Y CA 1.294 59.307 58.100 -0.145 0.000 1.148 94 Y CB -0.580 37.760 38.460 -0.200 0.000 0.972 94 Y HN 0.157 nan 8.280 nan 0.000 0.504 95 L N -0.229 120.963 121.223 -0.051 0.000 2.056 95 L HA -0.197 4.132 4.340 -0.019 0.000 0.207 95 L C 2.325 179.192 176.870 -0.006 0.000 1.078 95 L CA 1.608 56.389 54.840 -0.098 0.000 0.749 95 L CB -0.563 41.492 42.059 -0.007 0.000 0.901 95 L HN 0.103 nan 8.230 nan 0.000 0.433 96 K N 0.320 120.719 120.400 -0.001 0.000 2.283 96 K HA -0.038 4.271 4.320 -0.019 0.000 0.202 96 K C 1.190 177.810 176.600 0.033 0.000 1.048 96 K CA 0.535 56.833 56.287 0.017 0.000 0.948 96 K CB -0.135 32.363 32.500 -0.003 0.000 0.742 96 K HN 0.383 nan 8.250 nan 0.000 0.458 97 S N 1.248 116.960 115.700 0.020 0.000 2.549 97 S HA -0.102 4.357 4.470 -0.019 0.000 0.278 97 S C 0.038 174.720 174.600 0.135 0.000 1.344 97 S CA -0.400 57.824 58.200 0.041 0.000 1.025 97 S CB 0.580 63.769 63.200 -0.019 0.000 0.851 97 S HN 0.066 nan 8.310 nan 0.000 0.530 98 D N 1.785 122.231 120.400 0.077 0.000 2.359 98 D HA 0.262 4.891 4.640 -0.019 0.000 0.230 98 D C -0.230 176.113 176.300 0.071 0.000 1.118 98 D CA -0.358 53.649 54.000 0.012 0.000 0.844 98 D CB 0.531 41.314 40.800 -0.029 0.000 1.059 98 D HN 0.747 nan 8.370 nan 0.000 0.493 99 Y N 0.466 120.708 120.300 -0.096 0.000 2.626 99 Y HA 0.120 4.660 4.550 -0.017 0.000 0.248 99 Y C 1.951 177.803 175.900 -0.079 0.000 1.147 99 Y CA -0.136 57.908 58.100 -0.093 0.000 1.219 99 Y CB -0.639 37.745 38.460 -0.127 0.000 1.279 99 Y HN 0.191 nan 8.280 nan 0.000 0.541 100 T N -1.632 112.706 114.554 -0.360 0.000 2.721 100 T HA -0.248 4.090 4.350 -0.019 0.000 0.268 100 T C 1.276 175.889 174.700 -0.144 0.000 1.038 100 T CA 1.859 63.781 62.100 -0.297 0.000 1.145 100 T CB -0.317 68.402 68.868 -0.249 0.000 0.858 100 T HN 0.358 nan 8.240 nan 0.000 0.459 101 Q N 1.578 121.326 119.800 -0.087 0.000 2.282 101 Q HA 0.330 4.659 4.340 -0.019 0.000 0.205 101 Q C 0.393 176.380 176.000 -0.022 0.000 0.915 101 Q CA -0.103 55.670 55.803 -0.051 0.000 0.949 101 Q CB -0.281 28.433 28.738 -0.040 0.000 1.035 101 Q HN 0.698 nan 8.270 nan 0.000 0.484 102 N N 0.476 119.175 118.700 -0.002 0.000 2.431 102 N HA 0.145 4.874 4.740 -0.019 0.000 0.289 102 N C 0.288 175.801 175.510 0.006 0.000 1.277 102 N CA -0.527 52.536 53.050 0.022 0.000 0.972 102 N CB 0.597 39.126 38.487 0.070 0.000 1.143 102 N HN 0.066 nan 8.380 nan 0.000 0.578 103 N N 0.299 119.008 118.700 0.014 0.000 2.290 103 N HA 0.257 4.986 4.740 -0.019 0.000 0.269 103 N C -0.288 175.224 175.510 0.004 0.000 1.295 103 N CA 0.118 53.170 53.050 0.003 0.000 0.932 103 N CB 0.336 38.825 38.487 0.003 0.000 1.128 103 N HN 0.347 nan 8.380 nan 0.000 0.532 104 I N 0.664 121.235 120.570 0.002 0.000 2.433 104 I HA 0.113 4.272 4.170 -0.019 0.000 0.292 104 I C 0.434 176.593 176.117 0.070 0.000 1.001 104 I CA -0.455 60.853 61.300 0.013 0.000 1.119 104 I CB 1.103 39.097 38.000 -0.010 0.000 1.289 104 I HN 0.401 nan 8.210 nan 0.000 0.438 105 H N 7.818 126.918 119.070 0.050 0.000 2.707 105 H HA 0.172 4.717 4.556 -0.019 0.000 0.359 105 H C -1.775 173.621 175.328 0.113 0.000 1.113 105 H CA -1.006 55.089 56.048 0.079 0.000 1.422 105 H CB 1.814 31.630 29.762 0.090 0.000 1.443 105 H HN 0.276 nan 8.280 nan 0.000 0.591 106 P HA -0.120 nan 4.420 nan 0.000 0.218 106 P C 1.004 178.462 177.300 0.264 0.000 1.148 106 P CA 0.995 64.153 63.100 0.097 0.000 0.822 106 P CB 0.439 32.107 31.700 -0.054 0.000 0.784 107 N N -1.409 117.592 118.700 0.502 0.000 2.244 107 N HA -0.125 4.604 4.740 -0.019 0.000 0.183 107 N C 1.389 177.025 175.510 0.211 0.000 1.016 107 N CA 0.623 53.837 53.050 0.273 0.000 0.866 107 N CB -1.051 37.529 38.487 0.154 0.000 0.980 107 N HN 0.105 nan 8.380 nan 0.000 0.430 108 F N 1.784 121.819 119.950 0.142 0.000 2.147 108 F HA -0.239 4.277 4.527 -0.019 0.000 0.301 108 F C 2.026 177.879 175.800 0.089 0.000 1.084 108 F CA 0.902 58.962 58.000 0.100 0.000 1.268 108 F CB -0.342 38.716 39.000 0.096 0.000 1.009 108 F HN -0.203 nan 8.300 nan 0.000 0.486 109 V N 0.169 120.124 119.914 0.069 0.000 2.214 109 V HA -0.292 3.817 4.120 -0.019 0.000 0.245 109 V C 2.788 178.839 176.094 -0.070 0.000 1.047 109 V CA 2.223 64.507 62.300 -0.026 0.000 0.998 109 V CB -1.645 30.200 31.823 0.036 0.000 0.633 109 V HN 0.481 nan 8.190 nan 0.000 0.446 110 G N -0.473 108.318 108.800 -0.014 0.000 2.442 110 G HA2 -0.253 3.696 3.960 -0.019 0.000 0.219 110 G HA3 -0.253 3.696 3.960 -0.019 0.000 0.219 110 G C 1.215 176.089 174.900 -0.043 0.000 1.141 110 G CA 1.113 46.207 45.100 -0.010 0.000 0.763 110 G HN 0.553 nan 8.290 nan 0.000 0.554 111 D N 0.221 120.572 120.400 -0.082 0.000 2.183 111 D HA -0.028 4.601 4.640 -0.019 0.000 0.203 111 D C 2.309 178.507 176.300 -0.169 0.000 0.969 111 D CA 0.868 54.810 54.000 -0.096 0.000 0.842 111 D CB -0.052 40.714 40.800 -0.057 0.000 0.957 111 D HN 0.224 nan 8.370 nan 0.000 0.484 112 K N 0.827 121.016 120.400 -0.352 0.000 2.155 112 K HA 0.034 4.343 4.320 -0.019 0.000 0.203 112 K C 1.972 178.529 176.600 -0.071 0.000 1.052 112 K CA 0.709 56.815 56.287 -0.302 0.000 0.948 112 K CB -0.035 32.124 32.500 -0.567 0.000 0.728 112 K HN -0.133 nan 8.250 nan 0.000 0.448 113 S N 0.434 116.119 115.700 -0.025 0.000 2.357 113 S HA -0.101 4.358 4.470 -0.019 0.000 0.221 113 S C 1.751 176.351 174.600 0.001 0.000 1.031 113 S CA 1.333 59.539 58.200 0.010 0.000 0.982 113 S CB -0.315 62.927 63.200 0.070 0.000 0.853 113 S HN 0.271 nan 8.310 nan 0.000 0.458 114 K N 1.807 122.198 120.400 -0.014 0.000 2.113 114 K HA -0.164 4.145 4.320 -0.019 0.000 0.208 114 K C 2.043 178.627 176.600 -0.026 0.000 1.047 114 K CA 1.636 57.913 56.287 -0.016 0.000 0.928 114 K CB -0.189 32.301 32.500 -0.017 0.000 0.716 114 K HN 0.500 nan 8.250 nan 0.000 0.446 115 E N -1.158 119.027 120.200 -0.026 0.000 2.208 115 E HA -0.165 4.174 4.350 -0.019 0.000 0.193 115 E C 1.731 178.315 176.600 -0.027 0.000 0.988 115 E CA 0.617 57.003 56.400 -0.022 0.000 0.828 115 E CB -0.170 29.526 29.700 -0.008 0.000 0.763 115 E HN 0.371 nan 8.360 nan 0.000 0.478 116 F N 1.895 121.684 119.950 -0.269 0.000 2.113 116 F HA -0.157 4.359 4.527 -0.019 0.000 0.297 116 F C 2.539 178.173 175.800 -0.277 0.000 1.103 116 F CA 1.807 59.562 58.000 -0.409 0.000 1.248 116 F CB -0.658 37.823 39.000 -0.866 0.000 0.999 116 F HN 0.089 nan 8.300 nan 0.000 0.475 117 S N -0.036 115.555 115.700 -0.181 0.000 2.419 117 S HA -0.194 4.265 4.470 -0.019 0.000 0.235 117 S C 1.919 176.388 174.600 -0.219 0.000 1.019 117 S CA 0.772 58.839 58.200 -0.222 0.000 0.982 117 S CB -0.651 62.494 63.200 -0.091 0.000 0.789 117 S HN 0.319 nan 8.310 nan 0.000 0.490 118 R N 0.872 121.270 120.500 -0.171 0.000 2.404 118 R HA 0.423 4.751 4.340 -0.019 0.000 0.236 118 R C -0.355 175.852 176.300 -0.156 0.000 1.044 118 R CA -0.014 56.008 56.100 -0.131 0.000 1.133 118 R CB -0.721 29.531 30.300 -0.080 0.000 1.142 118 R HN 0.488 nan 8.270 nan 0.000 0.512 119 L N -1.267 119.805 121.223 -0.252 0.000 2.322 119 L HA 0.483 4.812 4.340 -0.019 0.000 0.269 119 L C 0.917 177.642 176.870 -0.241 0.000 1.012 119 L CA -0.992 53.699 54.840 -0.248 0.000 0.815 119 L CB 1.632 43.483 42.059 -0.348 0.000 1.295 119 L HN 0.005 nan 8.230 nan 0.000 0.438 120 G N -0.005 108.693 108.800 -0.169 0.000 2.483 120 G HA2 0.105 4.054 3.960 -0.019 0.000 0.248 120 G HA3 0.105 4.054 3.960 -0.019 0.000 0.248 120 G C 0.550 175.354 174.900 -0.160 0.000 1.248 120 G CA -0.281 44.737 45.100 -0.136 0.000 0.838 120 G HN 0.792 nan 8.290 nan 0.000 0.566 121 K N 0.415 120.739 120.400 -0.128 0.000 2.052 121 K HA -0.197 4.112 4.320 -0.019 0.000 0.215 121 K C 2.267 178.817 176.600 -0.083 0.000 1.053 121 K CA 2.098 58.318 56.287 -0.112 0.000 0.934 121 K CB -0.038 32.427 32.500 -0.059 0.000 0.717 121 K HN 0.616 nan 8.250 nan 0.000 0.450 122 E N 0.730 120.900 120.200 -0.050 0.000 2.033 122 E HA -0.250 4.088 4.350 -0.019 0.000 0.199 122 E C 1.999 178.583 176.600 -0.027 0.000 1.011 122 E CA 1.875 58.263 56.400 -0.020 0.000 0.815 122 E CB -0.379 29.313 29.700 -0.013 0.000 0.755 122 E HN 0.536 nan 8.360 nan 0.000 0.451 123 E N 0.626 120.795 120.200 -0.051 0.000 2.085 123 E HA -0.167 4.172 4.350 -0.019 0.000 0.194 123 E C 2.257 178.831 176.600 -0.043 0.000 0.994 123 E CA 1.181 57.555 56.400 -0.043 0.000 0.801 123 E CB -0.294 29.367 29.700 -0.064 0.000 0.743 123 E HN 0.249 nan 8.360 nan 0.000 0.453 124 M N 0.169 119.681 119.600 -0.148 0.000 2.144 124 M HA -0.223 4.246 4.480 -0.019 0.000 0.260 124 M C 2.404 178.745 176.300 0.070 0.000 1.067 124 M CA 1.463 56.653 55.300 -0.183 0.000 1.095 124 M CB -0.355 31.957 32.600 -0.479 0.000 1.365 124 M HN 0.205 nan 8.290 nan 0.000 0.406 125 M N -0.210 119.374 119.600 -0.028 0.000 2.059 125 M HA -0.148 4.321 4.480 -0.019 0.000 0.259 125 M C 2.611 178.912 176.300 0.003 0.000 1.072 125 M CA 1.853 57.106 55.300 -0.077 0.000 1.117 125 M CB -0.921 31.689 32.600 0.017 0.000 1.320 125 M HN 0.371 nan 8.290 nan 0.000 0.408 126 A N 0.455 123.303 122.820 0.047 0.000 1.892 126 A HA -0.199 4.110 4.320 -0.019 0.000 0.218 126 A C 2.063 179.689 177.584 0.071 0.000 1.188 126 A CA 1.810 53.884 52.037 0.060 0.000 0.631 126 A CB -0.713 18.315 19.000 0.047 0.000 0.822 126 A HN 0.443 nan 8.150 nan 0.000 0.447 127 E N -0.283 119.987 120.200 0.117 0.000 2.038 127 E HA -0.211 4.128 4.350 -0.019 0.000 0.195 127 E C 2.157 178.823 176.600 0.109 0.000 1.000 127 E CA 1.541 58.032 56.400 0.153 0.000 0.803 127 E CB -0.525 29.351 29.700 0.293 0.000 0.750 127 E HN 0.714 nan 8.360 nan 0.000 0.448 128 M N 0.248 119.950 119.600 0.169 0.000 2.195 128 M HA -0.201 4.268 4.480 -0.019 0.000 0.260 128 M C 2.492 178.787 176.300 -0.007 0.000 1.066 128 M CA 1.149 56.521 55.300 0.120 0.000 1.089 128 M CB -0.450 32.189 32.600 0.065 0.000 1.377 128 M HN 0.112 nan 8.290 nan 0.000 0.411 129 L N 0.099 121.347 121.223 0.041 0.000 1.955 129 L HA -0.288 4.041 4.340 -0.019 0.000 0.213 129 L C 2.641 179.489 176.870 -0.036 0.000 1.072 129 L CA 1.778 56.653 54.840 0.059 0.000 0.755 129 L CB -0.547 41.560 42.059 0.081 0.000 0.888 129 L HN 0.396 nan 8.230 nan 0.000 0.432 130 Q N -0.618 119.152 119.800 -0.050 0.000 2.135 130 Q HA -0.224 4.105 4.340 -0.019 0.000 0.204 130 Q C 2.073 177.955 176.000 -0.196 0.000 0.981 130 Q CA 1.391 57.144 55.803 -0.083 0.000 0.856 130 Q CB -0.118 28.594 28.738 -0.043 0.000 0.902 130 Q HN 0.440 nan 8.270 nan 0.000 0.425 131 R N -0.236 120.051 120.500 -0.355 0.000 2.313 131 R HA 0.062 4.391 4.340 -0.019 0.000 0.199 131 R C 0.787 176.527 176.300 -0.933 0.000 0.958 131 R CA 0.431 56.057 56.100 -0.790 0.000 1.047 131 R CB 0.158 29.702 30.300 -1.259 0.000 0.955 131 R HN 0.326 nan 8.270 nan 0.000 0.481 132 G N 1.558 110.094 108.800 -0.441 0.000 2.356 132 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.296 132 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.296 132 G C -0.366 174.484 174.900 -0.083 0.000 1.022 132 G CA -0.005 44.977 45.100 -0.197 0.000 0.961 132 G HN 0.146 nan 8.290 nan 0.000 0.510 133 F N 0.532 120.510 119.950 0.046 0.000 2.404 133 F HA 0.421 4.937 4.527 -0.019 0.000 0.345 133 F C 0.893 176.801 175.800 0.179 0.000 1.110 133 F CA -1.764 56.259 58.000 0.039 0.000 1.130 133 F CB 0.944 39.912 39.000 -0.053 0.000 1.129 133 F HN 0.068 nan 8.300 nan 0.000 0.500 134 E N 3.618 124.027 120.200 0.349 0.000 2.316 134 E HA 0.205 4.544 4.350 -0.019 0.000 0.275 134 E C -0.816 176.011 176.600 0.378 0.000 1.029 134 E CA 0.185 56.758 56.400 0.290 0.000 0.871 134 E CB 1.130 30.920 29.700 0.149 0.000 1.022 134 E HN 0.636 nan 8.360 nan 0.000 0.418 135 Y N 0.081 120.437 120.300 0.092 0.000 2.905 135 Y HA 0.497 5.036 4.550 -0.018 0.000 0.322 135 Y C -1.087 174.853 175.900 0.067 0.000 1.455 135 Y CA -1.368 56.784 58.100 0.087 0.000 1.083 135 Y CB 1.102 39.634 38.460 0.120 0.000 1.473 135 Y HN 0.300 nan 8.280 nan 0.000 0.449 136 N N 0.419 119.203 118.700 0.140 0.000 2.240 136 N HA 0.185 4.913 4.740 -0.019 0.000 0.302 136 N C 0.157 175.735 175.510 0.113 0.000 1.106 136 N CA -0.341 52.706 53.050 -0.005 0.000 0.778 136 N CB 2.393 40.906 38.487 0.042 0.000 1.431 136 N HN 0.881 nan 8.380 nan 0.000 0.479 137 E N 0.949 121.158 120.200 0.014 0.000 2.153 137 E HA -0.076 4.263 4.350 -0.019 0.000 0.194 137 E C 0.845 177.503 176.600 0.097 0.000 0.988 137 E CA 1.398 57.847 56.400 0.082 0.000 0.811 137 E CB -0.057 29.654 29.700 0.019 0.000 0.746 137 E HN 0.551 nan 8.360 nan 0.000 0.466 138 S N -0.058 115.684 115.700 0.070 0.000 2.679 138 S HA 0.144 4.603 4.470 -0.019 0.000 0.233 138 S C -0.074 174.566 174.600 0.066 0.000 0.951 138 S CA -0.545 57.690 58.200 0.057 0.000 0.973 138 S CB -0.078 63.144 63.200 0.037 0.000 0.778 138 S HN 0.010 nan 8.310 nan 0.000 0.477 139 D N 2.167 122.626 120.400 0.098 0.000 2.210 139 D HA 0.204 4.833 4.640 -0.019 0.000 0.249 139 D C -0.104 176.236 176.300 0.066 0.000 1.062 139 D CA 0.155 54.210 54.000 0.092 0.000 0.891 139 D CB 1.704 42.585 40.800 0.135 0.000 1.186 139 D HN 0.136 nan 8.370 nan 0.000 0.432 140 T N 0.862 115.444 114.554 0.047 0.000 2.910 140 T HA 0.053 4.392 4.350 -0.019 0.000 0.293 140 T C 1.398 176.109 174.700 0.018 0.000 1.015 140 T CA -0.283 61.832 62.100 0.025 0.000 1.094 140 T CB 0.830 69.708 68.868 0.017 0.000 0.968 140 T HN 0.243 nan 8.240 nan 0.000 0.521 141 K N 1.531 121.923 120.400 -0.014 0.000 2.089 141 K HA -0.150 4.159 4.320 -0.019 0.000 0.210 141 K C 2.311 178.902 176.600 -0.015 0.000 1.048 141 K CA 2.170 58.428 56.287 -0.047 0.000 0.926 141 K CB -0.349 32.095 32.500 -0.093 0.000 0.714 141 K HN 0.593 nan 8.250 nan 0.000 0.448 142 T N 1.338 115.891 114.554 -0.002 0.000 2.759 142 T HA -0.192 4.146 4.350 -0.019 0.000 0.269 142 T C 1.751 176.477 174.700 0.044 0.000 1.042 142 T CA 1.492 63.601 62.100 0.015 0.000 1.140 142 T CB -0.162 68.713 68.868 0.012 0.000 0.864 142 T HN 0.357 nan 8.240 nan 0.000 0.455 143 Q N 0.283 120.113 119.800 0.050 0.000 2.172 143 Q HA 0.101 4.429 4.340 -0.019 0.000 0.200 143 Q C 2.374 178.437 176.000 0.105 0.000 0.964 143 Q CA 0.834 56.678 55.803 0.069 0.000 0.855 143 Q CB -0.313 28.465 28.738 0.066 0.000 0.918 143 Q HN 0.460 nan 8.270 nan 0.000 0.444 144 L N 0.348 121.642 121.223 0.119 0.000 2.017 144 L HA -0.189 4.140 4.340 -0.019 0.000 0.208 144 L C 2.334 179.411 176.870 0.346 0.000 1.073 144 L CA 1.075 56.040 54.840 0.209 0.000 0.745 144 L CB -0.548 41.599 42.059 0.147 0.000 0.894 144 L HN 0.267 nan 8.230 nan 0.000 0.432 145 I N 0.324 121.054 120.570 0.267 0.000 2.091 145 I HA -0.347 3.812 4.170 -0.019 0.000 0.239 145 I C 2.893 179.131 176.117 0.202 0.000 1.061 145 I CA 1.501 62.977 61.300 0.295 0.000 1.317 145 I CB -0.598 37.483 38.000 0.135 0.000 1.031 145 I HN 0.220 nan 8.210 nan 0.000 0.401 146 A N -0.102 122.792 122.820 0.124 0.000 1.883 146 A HA -0.286 4.023 4.320 -0.019 0.000 0.217 146 A C 2.506 180.120 177.584 0.050 0.000 1.186 146 A CA 2.514 54.594 52.037 0.073 0.000 0.624 146 A CB -0.967 18.064 19.000 0.052 0.000 0.822 146 A HN 0.460 nan 8.150 nan 0.000 0.444 147 S N -1.459 114.283 115.700 0.071 0.000 2.348 147 S HA -0.190 4.269 4.470 -0.019 0.000 0.221 147 S C 1.820 176.377 174.600 -0.072 0.000 1.033 147 S CA 1.716 59.930 58.200 0.023 0.000 1.010 147 S CB -0.586 62.663 63.200 0.081 0.000 0.891 147 S HN 0.640 nan 8.310 nan 0.000 0.442 148 F N 2.138 121.949 119.950 -0.231 0.000 2.120 148 F HA -0.097 4.418 4.527 -0.019 0.000 0.300 148 F C 2.202 177.703 175.800 -0.499 0.000 1.095 148 F CA 2.188 59.885 58.000 -0.505 0.000 1.249 148 F CB -0.511 38.008 39.000 -0.802 0.000 0.995 148 F HN 0.189 nan 8.300 nan 0.000 0.480 149 K N 0.530 120.935 120.400 0.008 0.000 1.977 149 K HA -0.235 4.073 4.320 -0.019 0.000 0.218 149 K C 2.184 178.654 176.600 -0.216 0.000 1.051 149 K CA 2.190 58.446 56.287 -0.052 0.000 0.953 149 K CB -0.204 32.311 32.500 0.025 0.000 0.727 149 K HN 0.209 nan 8.250 nan 0.000 0.445 150 K N 0.486 120.787 120.400 -0.166 0.000 2.034 150 K HA -0.265 4.044 4.320 -0.019 0.000 0.214 150 K C 2.346 178.782 176.600 -0.273 0.000 1.051 150 K CA 2.013 58.200 56.287 -0.167 0.000 0.931 150 K CB -0.251 32.184 32.500 -0.108 0.000 0.715 150 K HN 0.334 nan 8.250 nan 0.000 0.446 151 Q N 0.552 120.087 119.800 -0.442 0.000 2.020 151 Q HA -0.163 4.166 4.340 -0.019 0.000 0.202 151 Q C 2.300 177.853 176.000 -0.746 0.000 0.982 151 Q CA 1.173 56.605 55.803 -0.619 0.000 0.838 151 Q CB -0.260 27.927 28.738 -0.919 0.000 0.899 151 Q HN 0.189 nan 8.270 nan 0.000 0.423 152 L N 1.679 122.263 121.223 -1.065 0.000 2.043 152 L HA -0.261 4.068 4.340 -0.019 0.000 0.212 152 L C 2.506 179.219 176.870 -0.262 0.000 1.075 152 L CA 2.097 56.526 54.840 -0.684 0.000 0.752 152 L CB -0.457 41.144 42.059 -0.764 0.000 0.891 152 L HN 0.167 nan 8.230 nan 0.000 0.432 153 R N -0.368 119.998 120.500 -0.223 0.000 2.062 153 R HA -0.208 4.121 4.340 -0.019 0.000 0.231 153 R C 2.390 178.648 176.300 -0.070 0.000 1.136 153 R CA 1.796 57.843 56.100 -0.090 0.000 0.948 153 R CB -0.858 29.401 30.300 -0.069 0.000 0.845 153 R HN 0.312 nan 8.270 nan 0.000 0.430 154 K N 0.907 121.246 120.400 -0.102 0.000 2.127 154 K HA -0.195 4.113 4.320 -0.019 0.000 0.208 154 K C 2.210 178.791 176.600 -0.032 0.000 1.047 154 K CA 2.135 58.384 56.287 -0.063 0.000 0.927 154 K CB -0.123 32.331 32.500 -0.077 0.000 0.716 154 K HN 0.472 nan 8.250 nan 0.000 0.450 155 S N 0.027 115.708 115.700 -0.030 0.000 2.436 155 S HA -0.042 4.417 4.470 -0.019 0.000 0.228 155 S C 1.855 176.473 174.600 0.030 0.000 1.014 155 S CA 0.469 58.687 58.200 0.030 0.000 0.950 155 S CB -0.148 63.121 63.200 0.116 0.000 0.784 155 S HN 0.318 nan 8.310 nan 0.000 0.504 156 L N 0.771 122.008 121.223 0.024 0.000 2.492 156 L HA 0.234 4.562 4.340 -0.019 0.000 0.223 156 L C 1.591 178.472 176.870 0.019 0.000 1.132 156 L CA 0.166 55.028 54.840 0.037 0.000 0.850 156 L CB -0.187 41.920 42.059 0.080 0.000 0.966 156 L HN 0.311 nan 8.230 nan 0.000 0.454 157 K N 0.000 120.405 120.400 0.008 0.000 2.780 157 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 157 K CA 0.000 56.288 56.287 0.001 0.000 0.838 157 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543