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 1kc8_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.827 174.900 -0.121 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 I N -1.560 118.906 120.570 -0.172 0.000 3.211 2 I HA 0.806 4.976 4.170 0.000 0.000 0.297 2 I C 0.119 176.100 176.117 -0.228 0.000 1.095 2 I CA -0.478 60.677 61.300 -0.242 0.000 1.239 2 I CB 1.452 39.211 38.000 -0.402 0.000 1.455 2 I HN 0.363 nan 8.210 nan 0.000 0.630 3 S N 0.278 115.838 115.700 -0.232 0.000 2.632 3 S HA 0.494 4.964 4.470 0.000 0.000 0.289 3 S C -1.135 173.337 174.600 -0.213 0.000 1.115 3 S CA -0.455 57.638 58.200 -0.178 0.000 0.889 3 S CB 1.215 64.378 63.200 -0.061 0.000 1.116 3 S HN 0.457 nan 8.310 nan 0.000 0.486 4 Y N 2.084 122.367 120.300 -0.028 0.000 2.632 4 Y HA 0.026 4.576 4.550 0.000 0.000 0.329 4 Y C 1.892 177.778 175.900 -0.023 0.000 1.174 4 Y CA 0.146 58.245 58.100 -0.003 0.000 1.469 4 Y CB 0.314 38.777 38.460 0.004 0.000 1.242 4 Y HN 0.756 nan 8.280 nan 0.000 0.540 5 S N 0.490 116.247 115.700 0.096 0.000 2.593 5 S HA 0.229 4.699 4.470 0.000 0.000 0.217 5 S C 0.123 174.700 174.600 -0.038 0.000 0.966 5 S CA -0.223 57.997 58.200 0.033 0.000 0.914 5 S CB -0.190 63.054 63.200 0.074 0.000 0.776 5 S HN 0.264 nan 8.310 nan 0.000 0.523 6 V N 1.738 121.609 119.914 -0.072 0.000 2.735 6 V HA 0.375 4.495 4.120 0.000 0.000 0.310 6 V C -0.385 175.673 176.094 -0.061 0.000 1.061 6 V CA -1.083 61.125 62.300 -0.153 0.000 0.913 6 V CB 2.046 33.628 31.823 -0.402 0.000 1.005 6 V HN 0.314 nan 8.190 nan 0.000 0.428 7 E N 2.260 122.425 120.200 -0.059 0.000 2.373 7 E HA 0.595 4.945 4.350 0.000 0.000 0.267 7 E C -0.256 176.308 176.600 -0.061 0.000 1.032 7 E CA -0.199 56.173 56.400 -0.046 0.000 0.889 7 E CB 1.364 31.044 29.700 -0.035 0.000 0.984 7 E HN 0.824 nan 8.360 nan 0.000 0.425 8 A N 2.952 125.728 122.820 -0.073 0.000 2.381 8 A HA 0.165 4.485 4.320 0.000 0.000 0.299 8 A C -1.013 176.531 177.584 -0.066 0.000 1.049 8 A CA -0.829 51.158 52.037 -0.083 0.000 0.715 8 A CB 1.274 20.192 19.000 -0.137 0.000 1.222 8 A HN 0.608 nan 8.150 nan 0.000 0.428 9 D N 4.819 125.193 120.400 -0.043 0.000 2.338 9 D HA 0.144 4.784 4.640 0.000 0.000 0.255 9 D C -1.151 175.143 176.300 -0.010 0.000 1.237 9 D CA -1.417 52.571 54.000 -0.020 0.000 0.883 9 D CB 1.313 42.111 40.800 -0.004 0.000 1.087 9 D HN 0.273 nan 8.370 nan 0.000 0.485 10 P HA -0.152 nan 4.420 nan 0.000 0.218 10 P C 0.560 177.925 177.300 0.108 0.000 1.146 10 P CA 0.874 63.990 63.100 0.027 0.000 0.813 10 P CB 0.523 32.231 31.700 0.015 0.000 0.778 11 D N -0.414 120.045 120.400 0.099 0.000 2.317 11 D HA -0.033 4.607 4.640 0.000 0.000 0.211 11 D C 1.284 177.745 176.300 0.269 0.000 0.966 11 D CA 1.511 55.597 54.000 0.142 0.000 0.876 11 D CB -0.077 40.763 40.800 0.068 0.000 0.927 11 D HN 0.353 nan 8.370 nan 0.000 0.519 12 T N -3.076 111.602 114.554 0.207 0.000 3.460 12 T HA 0.265 4.615 4.350 0.000 0.000 0.304 12 T C 0.166 174.830 174.700 -0.060 0.000 0.991 12 T CA -0.481 61.742 62.100 0.206 0.000 0.975 12 T CB 0.665 69.596 68.868 0.105 0.000 1.196 12 T HN -0.276 nan 8.240 nan 0.000 0.490 13 T N 1.639 116.108 114.554 -0.143 0.000 2.933 13 T HA 0.759 5.109 4.350 0.000 0.000 0.305 13 T C -1.474 173.026 174.700 -0.334 0.000 1.092 13 T CA -0.434 61.507 62.100 -0.265 0.000 1.008 13 T CB 1.769 70.557 68.868 -0.132 0.000 1.102 13 T HN 0.541 nan 8.240 nan 0.000 0.469 14 A N 3.211 125.828 122.820 -0.338 0.000 2.371 14 A HA 0.850 5.170 4.320 0.000 0.000 0.311 14 A C -0.639 176.866 177.584 -0.132 0.000 1.068 14 A CA -0.745 51.157 52.037 -0.226 0.000 0.744 14 A CB 1.153 19.997 19.000 -0.260 0.000 1.239 14 A HN 0.728 nan 8.150 nan 0.000 0.435 15 K N 0.190 120.533 120.400 -0.094 0.000 2.306 15 K HA 0.890 5.210 4.320 0.000 0.000 0.236 15 K C -0.619 176.026 176.600 0.074 0.000 1.013 15 K CA -0.586 55.670 56.287 -0.052 0.000 0.857 15 K CB 2.507 34.839 32.500 -0.280 0.000 1.214 15 K HN 1.089 nan 8.250 nan 0.000 0.449 16 A N 1.299 124.241 122.820 0.202 0.000 2.597 16 A HA 0.682 5.002 4.320 0.000 0.000 0.292 16 A C -1.649 176.015 177.584 0.134 0.000 1.057 16 A CA -0.749 51.375 52.037 0.145 0.000 0.674 16 A CB 1.338 20.375 19.000 0.062 0.000 1.278 16 A HN 0.598 nan 8.150 nan 0.000 0.416 17 M N 0.987 120.610 119.600 0.038 0.000 2.520 17 M HA 0.504 4.984 4.480 0.000 0.000 0.280 17 M C -1.664 174.592 176.300 -0.075 0.000 1.232 17 M CA -0.299 54.969 55.300 -0.053 0.000 0.892 17 M CB 2.372 34.902 32.600 -0.117 0.000 1.728 17 M HN 0.599 nan 8.290 nan 0.000 0.475 18 L N 1.933 123.090 121.223 -0.109 0.000 2.346 18 L HA 0.673 5.013 4.340 0.000 0.000 0.274 18 L C -0.556 176.265 176.870 -0.081 0.000 1.007 18 L CA -1.030 53.750 54.840 -0.100 0.000 0.818 18 L CB 1.644 43.614 42.059 -0.148 0.000 1.284 18 L HN 0.537 nan 8.230 nan 0.000 0.424 19 R N 2.105 122.569 120.500 -0.060 0.000 2.480 19 R HA 0.269 4.609 4.340 0.000 0.000 0.306 19 R C -0.433 175.842 176.300 -0.042 0.000 0.958 19 R CA -0.700 55.367 56.100 -0.055 0.000 0.861 19 R CB 1.567 31.838 30.300 -0.049 0.000 1.171 19 R HN 0.652 nan 8.270 nan 0.000 0.445 20 E N 1.554 121.728 120.200 -0.043 0.000 2.269 20 E HA -0.239 4.111 4.350 0.000 0.000 0.223 20 E C -0.403 176.183 176.600 -0.024 0.000 1.244 20 E CA 0.679 57.056 56.400 -0.037 0.000 0.713 20 E CB -0.429 29.250 29.700 -0.035 0.000 1.178 20 E HN 0.197 nan 8.360 nan 0.000 0.370 21 R N 1.029 121.520 120.500 -0.016 0.000 2.389 21 R HA 0.131 4.471 4.340 0.000 0.000 0.295 21 R C 0.449 176.755 176.300 0.009 0.000 1.075 21 R CA 0.067 56.167 56.100 0.000 0.000 1.005 21 R CB 0.460 30.767 30.300 0.011 0.000 0.987 21 R HN 0.313 nan 8.270 nan 0.000 0.452 22 Q N 4.373 124.178 119.800 0.009 0.000 2.472 22 Q HA 0.278 4.618 4.340 0.000 0.000 0.227 22 Q C 0.132 176.144 176.000 0.020 0.000 1.156 22 Q CA 0.128 55.934 55.803 0.006 0.000 0.924 22 Q CB 0.351 29.091 28.738 0.003 0.000 1.354 22 Q HN 0.483 nan 8.270 nan 0.000 0.525 23 M N -1.916 117.700 119.600 0.027 0.000 2.773 23 M HA 0.412 4.892 4.480 0.000 0.000 0.270 23 M C -0.726 175.585 176.300 0.018 0.000 1.238 23 M CA -1.050 54.276 55.300 0.043 0.000 0.832 23 M CB 1.660 34.317 32.600 0.095 0.000 1.672 23 M HN 0.066 nan 8.290 nan 0.000 0.480 24 S N 0.818 116.494 115.700 -0.041 0.000 2.555 24 S HA 0.092 4.562 4.470 0.000 0.000 0.293 24 S C 0.329 174.903 174.600 -0.043 0.000 1.248 24 S CA -0.236 57.849 58.200 -0.192 0.000 1.096 24 S CB -0.173 62.600 63.200 -0.712 0.000 0.881 24 S HN 0.629 nan 8.310 nan 0.000 0.498 25 F N 5.824 125.666 119.950 -0.180 0.000 2.206 25 F HA 0.100 4.627 4.527 0.000 0.000 0.298 25 F C 1.812 177.518 175.800 -0.157 0.000 1.090 25 F CA 1.425 59.352 58.000 -0.122 0.000 1.323 25 F CB -0.313 38.609 39.000 -0.130 0.000 1.028 25 F HN 0.651 nan 8.300 nan 0.000 0.492 26 K N -0.706 119.445 120.400 -0.415 0.000 2.097 26 K HA -0.166 4.154 4.320 0.000 0.000 0.205 26 K C 1.954 178.347 176.600 -0.344 0.000 1.050 26 K CA 1.782 57.727 56.287 -0.570 0.000 0.938 26 K CB -0.501 31.568 32.500 -0.718 0.000 0.718 26 K HN 0.493 nan 8.250 nan 0.000 0.442 27 H N -0.380 118.503 119.070 -0.312 0.000 2.389 27 H HA -0.009 4.547 4.556 0.000 0.000 0.299 27 H C 2.207 177.403 175.328 -0.219 0.000 1.081 27 H CA 0.735 56.628 56.048 -0.259 0.000 1.345 27 H CB 0.312 30.035 29.762 -0.065 0.000 1.393 27 H HN 0.097 nan 8.280 nan 0.000 0.520 28 S N 0.788 116.475 115.700 -0.021 0.000 2.368 28 S HA -0.123 4.347 4.470 0.000 0.000 0.224 28 S C 1.881 176.399 174.600 -0.136 0.000 1.029 28 S CA 1.041 59.250 58.200 0.015 0.000 0.988 28 S CB -0.026 63.335 63.200 0.268 0.000 0.838 28 S HN 0.404 nan 8.310 nan 0.000 0.462 29 K N 1.821 122.040 120.400 -0.301 0.000 2.063 29 K HA -0.083 4.237 4.320 0.000 0.000 0.208 29 K C 2.427 178.885 176.600 -0.237 0.000 1.048 29 K CA 1.340 57.443 56.287 -0.306 0.000 0.928 29 K CB -0.416 31.840 32.500 -0.406 0.000 0.713 29 K HN 0.342 nan 8.250 nan 0.000 0.442 30 A N 1.650 124.321 122.820 -0.249 0.000 1.877 30 A HA -0.162 4.159 4.320 0.000 0.000 0.216 30 A C 2.195 179.682 177.584 -0.163 0.000 1.186 30 A CA 1.400 53.317 52.037 -0.199 0.000 0.620 30 A CB -0.626 18.244 19.000 -0.217 0.000 0.822 30 A HN 0.189 nan 8.150 nan 0.000 0.443 31 I N -0.453 119.974 120.570 -0.239 0.000 2.202 31 I HA -0.260 3.910 4.170 0.000 0.000 0.242 31 I C 3.022 178.927 176.117 -0.352 0.000 1.091 31 I CA 0.972 62.062 61.300 -0.351 0.000 1.368 31 I CB -0.438 37.117 38.000 -0.740 0.000 1.058 31 I HN 0.375 nan 8.210 nan 0.000 0.410 32 A N 0.972 123.606 122.820 -0.309 0.000 1.851 32 A HA -0.292 4.028 4.320 0.000 0.000 0.216 32 A C 2.420 179.940 177.584 -0.107 0.000 1.195 32 A CA 2.119 54.106 52.037 -0.084 0.000 0.622 32 A CB -0.847 18.169 19.000 0.027 0.000 0.831 32 A HN 0.355 nan 8.150 nan 0.000 0.444 33 R N -0.410 120.010 120.500 -0.134 0.000 2.133 33 R HA -0.295 4.045 4.340 0.000 0.000 0.245 33 R C 2.170 178.387 176.300 -0.138 0.000 1.137 33 R CA 2.423 58.443 56.100 -0.134 0.000 0.947 33 R CB -0.376 29.828 30.300 -0.160 0.000 0.865 33 R HN 0.565 nan 8.270 nan 0.000 0.437 34 E N 0.658 120.766 120.200 -0.154 0.000 2.077 34 E HA -0.167 4.183 4.350 0.000 0.000 0.193 34 E C 1.882 178.329 176.600 -0.254 0.000 0.989 34 E CA 1.865 58.147 56.400 -0.198 0.000 0.800 34 E CB -0.248 29.346 29.700 -0.178 0.000 0.746 34 E HN 0.692 nan 8.360 nan 0.000 0.452 35 I N -1.808 118.642 120.570 -0.199 0.000 3.251 35 I HA 0.104 4.274 4.170 0.000 0.000 0.277 35 I C 0.983 177.047 176.117 -0.088 0.000 1.268 35 I CA -0.119 61.084 61.300 -0.162 0.000 1.449 35 I CB -0.232 37.733 38.000 -0.057 0.000 1.083 35 I HN -0.150 nan 8.210 nan 0.000 0.464 36 K N 2.278 122.634 120.400 -0.074 0.000 2.489 36 K HA 0.198 4.518 4.320 0.000 0.000 0.278 36 K C 1.204 177.776 176.600 -0.047 0.000 1.000 36 K CA 1.218 57.479 56.287 -0.043 0.000 1.012 36 K CB 0.245 32.719 32.500 -0.042 0.000 0.903 36 K HN 0.513 nan 8.250 nan 0.000 0.485 37 G N 2.925 111.711 108.800 -0.023 0.000 2.241 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 37 G C -0.069 174.814 174.900 -0.029 0.000 0.998 37 G CA 0.270 45.355 45.100 -0.024 0.000 0.621 37 G HN 0.605 nan 8.290 nan 0.000 0.519 38 K N 0.656 121.032 120.400 -0.040 0.000 2.107 38 K HA 0.497 4.817 4.320 0.000 0.000 0.251 38 K C 0.228 176.821 176.600 -0.010 0.000 1.012 38 K CA -0.035 56.230 56.287 -0.036 0.000 0.920 38 K CB 0.569 33.032 32.500 -0.061 0.000 1.033 38 K HN 0.067 nan 8.250 nan 0.000 0.478 39 T N 1.140 115.693 114.554 -0.001 0.000 2.869 39 T HA 0.124 4.474 4.350 0.000 0.000 0.295 39 T C 1.341 176.055 174.700 0.023 0.000 0.987 39 T CA -0.029 62.077 62.100 0.010 0.000 1.109 39 T CB 1.305 70.182 68.868 0.014 0.000 0.932 39 T HN 0.669 nan 8.240 nan 0.000 0.518 40 A N 3.940 126.774 122.820 0.025 0.000 1.915 40 A HA -0.125 4.195 4.320 0.000 0.000 0.220 40 A C 2.446 180.059 177.584 0.049 0.000 1.198 40 A CA 2.515 54.575 52.037 0.038 0.000 0.647 40 A CB -1.408 17.611 19.000 0.031 0.000 0.825 40 A HN 0.945 nan 8.150 nan 0.000 0.456 41 G N -0.775 108.051 108.800 0.043 0.000 2.418 41 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 41 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 41 G C 1.404 176.338 174.900 0.056 0.000 1.158 41 G CA 1.010 46.138 45.100 0.048 0.000 0.771 41 G HN 0.706 nan 8.290 nan 0.000 0.545 42 E N 0.736 120.965 120.200 0.049 0.000 2.077 42 E HA -0.077 4.273 4.350 0.000 0.000 0.193 42 E C 2.945 179.599 176.600 0.090 0.000 0.989 42 E CA 0.785 57.219 56.400 0.056 0.000 0.800 42 E CB -0.249 29.467 29.700 0.027 0.000 0.746 42 E HN 0.406 nan 8.360 nan 0.000 0.452 43 A N 1.262 124.129 122.820 0.079 0.000 1.883 43 A HA -0.186 4.134 4.320 0.000 0.000 0.217 43 A C 2.579 180.264 177.584 0.168 0.000 1.186 43 A CA 1.562 53.671 52.037 0.121 0.000 0.624 43 A CB -0.874 18.184 19.000 0.097 0.000 0.822 43 A HN 0.125 nan 8.150 nan 0.000 0.444 44 V N 0.759 120.745 119.914 0.120 0.000 2.255 44 V HA -0.277 3.843 4.120 0.000 0.000 0.247 44 V C 2.225 178.379 176.094 0.100 0.000 1.051 44 V CA 2.328 64.691 62.300 0.105 0.000 1.018 44 V CB -0.914 30.956 31.823 0.077 0.000 0.641 44 V HN 0.523 nan 8.190 nan 0.000 0.445 45 D N -1.113 119.345 120.400 0.097 0.000 2.123 45 D HA -0.219 4.421 4.640 0.000 0.000 0.196 45 D C 1.917 178.278 176.300 0.100 0.000 0.992 45 D CA 1.784 55.834 54.000 0.083 0.000 0.833 45 D CB -0.299 40.548 40.800 0.078 0.000 0.954 45 D HN 0.589 nan 8.370 nan 0.000 0.455 46 Y N 1.751 122.064 120.300 0.020 0.000 2.049 46 Y HA -0.198 4.352 4.550 0.000 0.000 0.277 46 Y C 2.350 178.261 175.900 0.019 0.000 1.143 46 Y CA 1.450 59.559 58.100 0.015 0.000 1.115 46 Y CB -0.653 37.810 38.460 0.006 0.000 0.975 46 Y HN -0.114 nan 8.280 nan 0.000 0.487 47 L N 0.202 121.421 121.223 -0.006 0.000 2.129 47 L HA -0.255 4.085 4.340 0.000 0.000 0.212 47 L C 2.282 179.092 176.870 -0.100 0.000 1.087 47 L CA 1.898 56.681 54.840 -0.096 0.000 0.757 47 L CB -0.654 41.449 42.059 0.073 0.000 0.896 47 L HN 0.401 nan 8.230 nan 0.000 0.434 48 E N 0.089 120.263 120.200 -0.044 0.000 2.152 48 E HA -0.144 4.206 4.350 0.000 0.000 0.192 48 E C 2.306 178.865 176.600 -0.068 0.000 0.983 48 E CA 0.953 57.333 56.400 -0.033 0.000 0.818 48 E CB -0.092 29.607 29.700 -0.002 0.000 0.758 48 E HN 0.513 nan 8.360 nan 0.000 0.467 49 A N 1.083 123.838 122.820 -0.108 0.000 1.929 49 A HA -0.088 4.232 4.320 0.000 0.000 0.216 49 A C 2.479 179.981 177.584 -0.136 0.000 1.176 49 A CA 0.755 52.725 52.037 -0.111 0.000 0.628 49 A CB -0.452 18.482 19.000 -0.109 0.000 0.816 49 A HN 0.086 nan 8.150 nan 0.000 0.444 50 V N 0.357 120.131 119.914 -0.234 0.000 2.261 50 V HA -0.277 3.843 4.120 0.000 0.000 0.246 50 V C 2.415 178.486 176.094 -0.037 0.000 1.047 50 V CA 2.137 64.343 62.300 -0.157 0.000 1.015 50 V CB -0.680 30.966 31.823 -0.296 0.000 0.642 50 V HN 0.583 nan 8.190 nan 0.000 0.446 51 I N 0.020 120.554 120.570 -0.061 0.000 2.286 51 I HA -0.230 3.940 4.170 0.000 0.000 0.248 51 I C 2.553 178.633 176.117 -0.061 0.000 1.115 51 I CA 1.609 62.889 61.300 -0.034 0.000 1.392 51 I CB -0.296 37.692 38.000 -0.019 0.000 1.065 51 I HN 0.336 nan 8.210 nan 0.000 0.418 52 E N 1.039 121.194 120.200 -0.075 0.000 2.208 52 E HA -0.072 4.278 4.350 0.000 0.000 0.193 52 E C 1.508 178.013 176.600 -0.158 0.000 0.988 52 E CA 1.037 57.382 56.400 -0.091 0.000 0.828 52 E CB -0.094 29.564 29.700 -0.070 0.000 0.763 52 E HN 0.438 nan 8.360 nan 0.000 0.478 53 G N 0.132 108.814 108.800 -0.197 0.000 2.141 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 53 G C 0.411 175.117 174.900 -0.323 0.000 0.984 53 G CA 0.395 45.212 45.100 -0.471 0.000 0.660 53 G HN 0.362 nan 8.290 nan 0.000 0.525 54 D N -0.556 119.779 120.400 -0.107 0.000 2.360 54 D HA 0.185 4.825 4.640 0.000 0.000 0.210 54 D C 0.855 177.186 176.300 0.052 0.000 1.047 54 D CA 0.680 54.661 54.000 -0.032 0.000 0.854 54 D CB 0.734 41.514 40.800 -0.034 0.000 0.936 54 D HN 0.456 nan 8.370 nan 0.000 0.514 55 Q N 1.062 120.917 119.800 0.091 0.000 2.274 55 Q HA 0.313 4.653 4.340 0.000 0.000 0.268 55 Q C -2.837 173.208 176.000 0.075 0.000 1.015 55 Q CA -1.862 53.974 55.803 0.055 0.000 0.775 55 Q CB 3.294 31.957 28.738 -0.126 0.000 1.256 55 Q HN -0.124 nan 8.270 nan 0.000 0.442 56 P HA 0.260 nan 4.420 nan 0.000 0.290 56 P C -0.900 176.286 177.300 -0.190 0.000 1.275 56 P CA -0.493 62.371 63.100 -0.394 0.000 0.841 56 P CB 1.564 33.011 31.700 -0.423 0.000 1.042 57 V N 4.862 124.610 119.914 -0.276 0.000 2.383 57 V HA 0.232 4.352 4.120 0.000 0.000 0.275 57 V C -2.091 173.988 176.094 -0.026 0.000 1.036 57 V CA -2.000 60.287 62.300 -0.020 0.000 0.889 57 V CB 0.994 32.848 31.823 0.052 0.000 0.985 57 V HN 0.516 nan 8.190 nan 0.000 0.459 58 P HA 0.141 nan 4.420 nan 0.000 0.271 58 P C -0.592 176.861 177.300 0.255 0.000 1.233 58 P CA 0.278 63.440 63.100 0.104 0.000 0.764 58 P CB 0.052 31.761 31.700 0.014 0.000 0.825 59 F N 3.623 123.563 119.950 -0.017 0.000 2.351 59 F HA 0.209 4.736 4.527 0.000 0.000 0.362 59 F C 1.471 177.227 175.800 -0.073 0.000 1.131 59 F CA -0.493 57.492 58.000 -0.025 0.000 1.187 59 F CB 0.691 39.729 39.000 0.063 0.000 1.434 59 F HN 0.267 nan 8.300 nan 0.000 0.553 60 K N 1.371 121.611 120.400 -0.266 0.000 2.262 60 K HA -0.087 4.233 4.320 0.000 0.000 0.200 60 K C 1.641 178.022 176.600 -0.366 0.000 1.049 60 K CA 0.585 56.452 56.287 -0.699 0.000 0.979 60 K CB 0.271 32.158 32.500 -1.022 0.000 0.773 60 K HN 0.556 nan 8.250 nan 0.000 0.474 61 Q N -0.105 119.493 119.800 -0.337 0.000 2.387 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.208 61 Q C 0.186 175.930 176.000 -0.426 0.000 0.935 61 Q CA 0.274 55.830 55.803 -0.411 0.000 0.891 61 Q CB 0.714 29.086 28.738 -0.610 0.000 1.007 61 Q HN 0.294 nan 8.270 nan 0.000 0.548 62 H N 1.948 120.947 119.070 -0.118 0.000 2.565 62 H HA 0.151 4.707 4.556 0.000 0.000 0.231 62 H C -0.417 174.930 175.328 0.030 0.000 1.692 62 H CA -0.062 55.932 56.048 -0.089 0.000 1.269 62 H CB -0.021 29.616 29.762 -0.209 0.000 1.615 62 H HN 0.427 nan 8.280 nan 0.000 0.554 63 N N -0.478 118.340 118.700 0.195 0.000 2.200 63 N HA -0.065 4.675 4.740 0.000 0.000 0.224 63 N C -0.118 175.522 175.510 0.217 0.000 1.179 63 N CA -0.383 52.842 53.050 0.293 0.000 0.877 63 N CB 0.104 38.813 38.487 0.370 0.000 1.072 63 N HN 0.047 nan 8.380 nan 0.000 0.519 64 S N -0.514 115.284 115.700 0.164 0.000 2.537 64 S HA 0.438 4.908 4.470 0.000 0.000 0.286 64 S C 1.473 176.138 174.600 0.109 0.000 1.299 64 S CA 0.081 58.352 58.200 0.119 0.000 1.067 64 S CB 0.467 63.722 63.200 0.092 0.000 0.864 64 S HN 0.679 nan 8.310 nan 0.000 0.494 65 G N 1.438 110.284 108.800 0.077 0.000 2.189 65 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 65 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 65 G C 0.121 175.054 174.900 0.055 0.000 0.975 65 G CA 0.082 45.214 45.100 0.053 0.000 0.644 65 G HN 1.080 nan 8.290 nan 0.000 0.537 66 V N 1.399 121.371 119.914 0.097 0.000 2.614 66 V HA 0.565 4.685 4.120 0.000 0.000 0.291 66 V C 1.435 177.555 176.094 0.044 0.000 1.049 66 V CA 0.147 62.503 62.300 0.092 0.000 1.038 66 V CB 1.214 33.139 31.823 0.170 0.000 0.980 66 V HN 0.692 nan 8.190 nan 0.000 0.481 67 G N 2.630 111.432 108.800 0.003 0.000 2.503 67 G HA2 0.315 4.275 3.960 0.000 0.000 0.257 67 G HA3 0.315 4.275 3.960 0.000 0.000 0.257 67 G C -0.282 174.654 174.900 0.061 0.000 1.214 67 G CA -0.418 44.661 45.100 -0.035 0.000 0.839 67 G HN 0.839 nan 8.290 nan 0.000 0.559 68 H N 0.623 119.655 119.070 -0.062 0.000 2.771 68 H HA 0.205 4.761 4.556 0.000 0.000 0.364 68 H C -0.105 175.185 175.328 -0.065 0.000 1.133 68 H CA -0.157 55.842 56.048 -0.082 0.000 1.423 68 H CB 0.926 30.633 29.762 -0.093 0.000 1.425 68 H HN 0.095 nan 8.280 nan 0.000 0.606 69 K N 1.459 121.881 120.400 0.037 0.000 2.426 69 K HA 0.093 4.413 4.320 0.000 0.000 0.254 69 K C 0.756 177.353 176.600 -0.004 0.000 0.936 69 K CA -0.398 55.892 56.287 0.004 0.000 0.801 69 K CB 2.016 34.481 32.500 -0.058 0.000 1.139 69 K HN 0.734 nan 8.250 nan 0.000 0.424 70 S N 2.265 117.973 115.700 0.014 0.000 2.383 70 S HA -0.179 4.291 4.470 0.000 0.000 0.229 70 S C 1.289 175.892 174.600 0.006 0.000 1.030 70 S CA 1.053 59.256 58.200 0.005 0.000 1.002 70 S CB -0.122 63.086 63.200 0.013 0.000 0.829 70 S HN 0.570 nan 8.310 nan 0.000 0.467 71 K N 0.911 121.323 120.400 0.020 0.000 2.442 71 K HA 0.147 4.467 4.320 0.000 0.000 0.198 71 K C -0.093 176.522 176.600 0.026 0.000 1.042 71 K CA 0.206 56.509 56.287 0.028 0.000 0.958 71 K CB -0.250 32.278 32.500 0.047 0.000 0.766 71 K HN 0.259 nan 8.250 nan 0.000 0.474 72 V N 2.472 122.394 119.914 0.014 0.000 2.508 72 V HA -0.016 4.104 4.120 0.000 0.000 0.281 72 V C -0.211 175.904 176.094 0.036 0.000 1.041 72 V CA -0.258 62.064 62.300 0.036 0.000 1.016 72 V CB 0.975 32.829 31.823 0.052 0.000 0.984 72 V HN 0.115 nan 8.190 nan 0.000 0.478 73 D N 3.305 123.736 120.400 0.052 0.000 2.256 73 D HA 0.568 5.208 4.640 0.000 0.000 0.240 73 D C 0.828 177.171 176.300 0.071 0.000 1.062 73 D CA 0.790 54.815 54.000 0.041 0.000 0.832 73 D CB 1.323 42.139 40.800 0.026 0.000 1.135 73 D HN 0.786 nan 8.370 nan 0.000 0.484 74 G N 3.338 112.176 108.800 0.063 0.000 2.179 74 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 74 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 74 G C -0.107 174.923 174.900 0.217 0.000 0.977 74 G CA 0.275 45.434 45.100 0.098 0.000 0.641 74 G HN 0.489 nan 8.290 nan 0.000 0.533 75 W N -0.337 120.917 121.300 -0.077 0.000 2.961 75 W HA 0.437 5.097 4.660 0.000 0.000 0.368 75 W C -0.220 176.207 176.519 -0.153 0.000 1.213 75 W CA 0.416 57.703 57.345 -0.097 0.000 1.173 75 W CB 0.925 30.343 29.460 -0.071 0.000 1.487 75 W HN 0.091 nan 8.180 nan 0.000 0.585 76 D N 0.817 120.655 120.400 -0.937 0.000 3.084 76 D HA 0.228 4.868 4.640 0.000 0.000 0.294 76 D C 0.471 176.542 176.300 -0.383 0.000 1.165 76 D CA 0.239 53.763 54.000 -0.793 0.000 1.008 76 D CB -0.684 39.254 40.800 -1.437 0.000 1.266 76 D HN 0.289 nan 8.370 nan 0.000 0.449 77 A N -0.030 122.668 122.820 -0.204 0.000 2.401 77 A HA 0.654 4.974 4.320 0.000 0.000 0.259 77 A C 0.507 178.185 177.584 0.157 0.000 1.103 77 A CA 0.401 52.527 52.037 0.148 0.000 0.789 77 A CB 0.356 19.535 19.000 0.299 0.000 1.035 77 A HN 0.532 nan 8.150 nan 0.000 0.491 78 G N 1.064 109.791 108.800 -0.122 0.000 2.632 78 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 78 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 78 G C -0.957 173.442 174.900 -0.834 0.000 1.465 78 G CA -0.725 44.108 45.100 -0.444 0.000 0.824 78 G HN 0.826 nan 8.290 nan 0.000 0.509 79 R N -1.449 118.261 120.500 -1.317 0.000 2.962 79 R HA 0.521 4.861 4.340 0.000 0.000 0.256 79 R C -1.374 174.269 176.300 -1.095 0.000 1.199 79 R CA -0.893 54.504 56.100 -1.172 0.000 1.012 79 R CB 1.556 31.238 30.300 -1.030 0.000 1.289 79 R HN 0.503 nan 8.270 nan 0.000 0.462 80 Y N 0.208 120.329 120.300 -0.298 0.000 2.747 80 Y HA 0.317 4.867 4.550 0.000 0.000 0.362 80 Y C -2.122 173.685 175.900 -0.155 0.000 1.026 80 Y CA -2.249 55.733 58.100 -0.196 0.000 1.135 80 Y CB 0.696 39.066 38.460 -0.149 0.000 1.175 80 Y HN 0.200 nan 8.280 nan 0.000 0.643 81 P HA 0.014 nan 4.420 nan 0.000 0.264 81 P C 0.592 177.903 177.300 0.018 0.000 1.537 81 P CA 0.207 63.251 63.100 -0.093 0.000 1.189 81 P CB 0.301 31.898 31.700 -0.172 0.000 1.687 82 E N 2.667 122.897 120.200 0.050 0.000 2.107 82 E HA -0.205 4.145 4.350 0.000 0.000 0.191 82 E C 1.637 178.286 176.600 0.082 0.000 0.982 82 E CA 0.818 57.250 56.400 0.054 0.000 0.809 82 E CB -0.206 29.520 29.700 0.042 0.000 0.756 82 E HN 0.202 nan 8.360 nan 0.000 0.459 83 K N 0.791 121.257 120.400 0.109 0.000 1.985 83 K HA -0.113 4.207 4.320 0.000 0.000 0.210 83 K C 2.297 178.991 176.600 0.156 0.000 1.047 83 K CA 1.437 57.797 56.287 0.122 0.000 0.932 83 K CB -0.387 32.190 32.500 0.129 0.000 0.716 83 K HN 0.208 nan 8.250 nan 0.000 0.439 84 A N 0.494 123.433 122.820 0.197 0.000 1.978 84 A HA -0.156 4.164 4.320 0.000 0.000 0.220 84 A C 2.154 179.920 177.584 0.304 0.000 1.170 84 A CA 2.138 54.334 52.037 0.264 0.000 0.636 84 A CB -0.609 18.542 19.000 0.253 0.000 0.810 84 A HN 0.373 nan 8.150 nan 0.000 0.448 85 S N -0.462 115.335 115.700 0.162 0.000 2.383 85 S HA -0.125 4.345 4.470 0.000 0.000 0.227 85 S C 1.931 176.644 174.600 0.189 0.000 1.026 85 S CA 1.541 59.822 58.200 0.134 0.000 0.981 85 S CB -0.190 63.035 63.200 0.042 0.000 0.818 85 S HN 0.649 nan 8.310 nan 0.000 0.472 86 K N 1.324 121.812 120.400 0.147 0.000 2.097 86 K HA 0.030 4.350 4.320 0.000 0.000 0.205 86 K C 2.334 179.014 176.600 0.133 0.000 1.050 86 K CA 1.121 57.478 56.287 0.117 0.000 0.938 86 K CB -0.268 32.283 32.500 0.085 0.000 0.718 86 K HN 0.323 nan 8.250 nan 0.000 0.442 87 A N 0.558 123.478 122.820 0.167 0.000 1.969 87 A HA -0.113 4.207 4.320 0.000 0.000 0.218 87 A C 1.804 179.428 177.584 0.066 0.000 1.169 87 A CA 1.142 53.244 52.037 0.108 0.000 0.635 87 A CB -0.528 18.539 19.000 0.111 0.000 0.810 87 A HN 0.175 nan 8.150 nan 0.000 0.445 88 F N -0.187 119.792 119.950 0.048 0.000 2.325 88 F HA 0.035 4.562 4.527 0.000 0.000 0.299 88 F C 1.989 177.817 175.800 0.046 0.000 1.090 88 F CA 0.778 58.807 58.000 0.049 0.000 1.392 88 F CB -0.238 38.797 39.000 0.058 0.000 1.053 88 F HN 0.096 nan 8.300 nan 0.000 0.521 89 L N -0.615 120.727 121.223 0.199 0.000 2.141 89 L HA -0.189 4.151 4.340 0.000 0.000 0.209 89 L C 1.831 178.744 176.870 0.072 0.000 1.094 89 L CA 1.045 55.960 54.840 0.124 0.000 0.763 89 L CB -0.506 41.614 42.059 0.103 0.000 0.908 89 L HN 0.008 nan 8.230 nan 0.000 0.437 90 D N -0.135 120.295 120.400 0.050 0.000 2.117 90 D HA -0.165 4.475 4.640 0.000 0.000 0.198 90 D C 1.968 178.266 176.300 -0.003 0.000 0.982 90 D CA 0.849 54.860 54.000 0.019 0.000 0.828 90 D CB -0.047 40.757 40.800 0.007 0.000 0.967 90 D HN 0.076 nan 8.370 nan 0.000 0.464 91 L N 0.322 121.522 121.223 -0.038 0.000 2.017 91 L HA -0.089 4.251 4.340 0.000 0.000 0.208 91 L C 1.996 178.860 176.870 -0.010 0.000 1.073 91 L CA 1.500 56.299 54.840 -0.068 0.000 0.745 91 L CB -0.541 41.398 42.059 -0.200 0.000 0.894 91 L HN 0.031 nan 8.230 nan 0.000 0.432 92 L N -0.530 120.709 121.223 0.027 0.000 2.093 92 L HA -0.198 4.142 4.340 0.000 0.000 0.208 92 L C 2.584 179.479 176.870 0.041 0.000 1.085 92 L CA 1.587 56.456 54.840 0.049 0.000 0.755 92 L CB -0.589 41.520 42.059 0.083 0.000 0.904 92 L HN 0.456 nan 8.230 nan 0.000 0.435 93 E N 0.363 120.586 120.200 0.038 0.000 2.110 93 E HA -0.271 4.079 4.350 0.000 0.000 0.193 93 E C 1.886 178.503 176.600 0.029 0.000 0.988 93 E CA 1.527 57.947 56.400 0.034 0.000 0.804 93 E CB 0.067 29.786 29.700 0.031 0.000 0.745 93 E HN 0.435 nan 8.360 nan 0.000 0.458 94 N N 0.088 118.801 118.700 0.021 0.000 2.109 94 N HA -0.113 4.627 4.740 0.000 0.000 0.188 94 N C 1.716 177.243 175.510 0.028 0.000 1.034 94 N CA 1.854 54.915 53.050 0.020 0.000 0.846 94 N CB -0.276 38.218 38.487 0.011 0.000 1.010 94 N HN 0.216 nan 8.380 nan 0.000 0.425 95 A N 0.203 123.039 122.820 0.027 0.000 1.865 95 A HA -0.127 4.193 4.320 0.000 0.000 0.217 95 A C 2.395 179.995 177.584 0.027 0.000 1.191 95 A CA 1.913 53.965 52.037 0.025 0.000 0.623 95 A CB -1.159 17.853 19.000 0.020 0.000 0.826 95 A HN 0.205 nan 8.150 nan 0.000 0.444 96 V N -0.093 119.840 119.914 0.032 0.000 2.392 96 V HA -0.196 3.924 4.120 0.000 0.000 0.249 96 V C 2.739 178.870 176.094 0.062 0.000 1.059 96 V CA 1.960 64.286 62.300 0.042 0.000 1.051 96 V CB -1.392 30.458 31.823 0.044 0.000 0.658 96 V HN 0.652 nan 8.190 nan 0.000 0.455 97 G N -0.114 108.720 108.800 0.057 0.000 2.402 97 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 97 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 97 G C 1.366 176.325 174.900 0.098 0.000 1.162 97 G CA 0.959 46.098 45.100 0.066 0.000 0.777 97 G HN 0.619 nan 8.290 nan 0.000 0.539 98 N N 0.951 119.704 118.700 0.088 0.000 2.120 98 N HA -0.048 4.692 4.740 0.000 0.000 0.188 98 N C 2.556 178.170 175.510 0.174 0.000 1.024 98 N CA 0.769 53.892 53.050 0.122 0.000 0.852 98 N CB -0.148 38.386 38.487 0.080 0.000 1.003 98 N HN 0.348 nan 8.380 nan 0.000 0.424 99 A N 1.599 124.499 122.820 0.133 0.000 1.902 99 A HA -0.189 4.131 4.320 0.000 0.000 0.217 99 A C 1.720 179.495 177.584 0.319 0.000 1.181 99 A CA 1.586 53.740 52.037 0.195 0.000 0.623 99 A CB -0.317 18.715 19.000 0.053 0.000 0.818 99 A HN 0.158 nan 8.150 nan 0.000 0.443 100 D N -1.393 119.130 120.400 0.204 0.000 2.117 100 D HA -0.136 4.504 4.640 0.000 0.000 0.198 100 D C 1.636 178.029 176.300 0.156 0.000 0.982 100 D CA 1.622 55.722 54.000 0.167 0.000 0.828 100 D CB -0.536 40.338 40.800 0.123 0.000 0.967 100 D HN 0.678 nan 8.370 nan 0.000 0.464 101 H N 0.653 119.772 119.070 0.081 0.000 2.560 101 H HA 0.023 4.579 4.556 0.000 0.000 0.283 101 H C 1.286 176.644 175.328 0.050 0.000 1.028 101 H CA 1.114 57.195 56.048 0.054 0.000 1.221 101 H CB 0.122 29.913 29.762 0.049 0.000 1.363 101 H HN 0.128 nan 8.280 nan 0.000 0.594 102 Q N -1.543 118.284 119.800 0.045 0.000 2.247 102 Q HA 0.214 4.554 4.340 0.000 0.000 0.211 102 Q C 1.067 176.922 176.000 -0.241 0.000 0.861 102 Q CA 0.295 56.074 55.803 -0.041 0.000 0.949 102 Q CB 1.207 30.092 28.738 0.245 0.000 1.115 102 Q HN 0.617 nan 8.270 nan 0.000 0.507 103 G N 0.325 109.030 108.800 -0.157 0.000 2.194 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 103 G C -0.039 174.725 174.900 -0.227 0.000 0.987 103 G CA -0.298 44.664 45.100 -0.230 0.000 0.635 103 G HN 0.225 nan 8.290 nan 0.000 0.520 104 F N 0.894 120.841 119.950 -0.005 0.000 2.352 104 F HA 0.588 5.115 4.527 0.000 0.000 0.304 104 F C 0.812 176.618 175.800 0.009 0.000 1.215 104 F CA -0.348 57.653 58.000 0.002 0.000 1.121 104 F CB 0.436 39.440 39.000 0.006 0.000 1.329 104 F HN -0.044 nan 8.300 nan 0.000 0.528 105 D N 0.142 120.690 120.400 0.247 0.000 2.499 105 D HA 0.247 4.887 4.640 0.000 0.000 0.225 105 D C 1.097 177.469 176.300 0.120 0.000 1.124 105 D CA -0.061 54.020 54.000 0.136 0.000 0.938 105 D CB 0.631 41.488 40.800 0.095 0.000 1.014 105 D HN 0.558 nan 8.370 nan 0.000 0.517 106 G N 2.945 111.813 108.800 0.114 0.000 2.672 106 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 106 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 106 G C 1.199 176.126 174.900 0.045 0.000 1.238 106 G CA 0.922 46.065 45.100 0.070 0.000 0.791 106 G HN 0.593 nan 8.290 nan 0.000 0.606 107 E N 0.704 120.933 120.200 0.048 0.000 2.114 107 E HA -0.171 4.179 4.350 0.000 0.000 0.199 107 E C 2.721 179.341 176.600 0.035 0.000 1.008 107 E CA 0.978 57.402 56.400 0.041 0.000 0.810 107 E CB -0.284 29.441 29.700 0.041 0.000 0.739 107 E HN 0.458 nan 8.360 nan 0.000 0.456 108 A N 0.633 123.476 122.820 0.038 0.000 2.235 108 A HA 0.023 4.343 4.320 0.000 0.000 0.208 108 A C 1.136 178.734 177.584 0.023 0.000 1.172 108 A CA 0.157 52.214 52.037 0.033 0.000 0.786 108 A CB -0.270 18.754 19.000 0.040 0.000 0.804 108 A HN 0.111 nan 8.150 nan 0.000 0.479 109 M N 0.493 120.101 119.600 0.012 0.000 2.242 109 M HA 0.139 4.619 4.480 0.000 0.000 0.344 109 M C -0.118 176.174 176.300 -0.013 0.000 1.140 109 M CA 0.256 55.547 55.300 -0.015 0.000 1.160 109 M CB 0.928 33.488 32.600 -0.066 0.000 1.491 109 M HN 0.118 nan 8.290 nan 0.000 0.459 110 T N 3.409 117.952 114.554 -0.018 0.000 2.856 110 T HA 0.378 4.728 4.350 0.000 0.000 0.292 110 T C 0.272 174.968 174.700 -0.008 0.000 0.980 110 T CA -0.450 61.645 62.100 -0.009 0.000 1.091 110 T CB 0.293 69.157 68.868 -0.007 0.000 0.936 110 T HN 0.436 nan 8.240 nan 0.000 0.503 111 I N 3.956 124.528 120.570 0.003 0.000 2.357 111 I HA 0.080 4.250 4.170 0.000 0.000 0.300 111 I C 1.766 177.900 176.117 0.028 0.000 1.159 111 I CA -0.025 61.285 61.300 0.017 0.000 1.339 111 I CB 0.212 38.224 38.000 0.021 0.000 1.458 111 I HN 0.701 nan 8.210 nan 0.000 0.577 112 K N 5.085 125.509 120.400 0.039 0.000 2.057 112 K HA -0.106 4.214 4.320 0.000 0.000 0.206 112 K C 0.656 177.343 176.600 0.144 0.000 1.050 112 K CA 1.276 57.601 56.287 0.064 0.000 0.935 112 K CB 0.272 32.799 32.500 0.045 0.000 0.715 112 K HN 0.567 nan 8.250 nan 0.000 0.439 113 H N -0.955 118.134 119.070 0.031 0.000 2.865 113 H HA 0.363 4.919 4.556 0.000 0.000 0.362 113 H C -2.111 173.266 175.328 0.081 0.000 1.114 113 H CA -0.759 55.323 56.048 0.056 0.000 1.208 113 H CB 2.131 31.936 29.762 0.072 0.000 1.727 113 H HN -0.041 nan 8.280 nan 0.000 0.534 114 V N 3.873 123.525 119.914 -0.437 0.000 2.697 114 V HA 0.740 4.860 4.120 0.000 0.000 0.300 114 V C -1.776 174.128 176.094 -0.317 0.000 1.115 114 V CA 0.226 62.363 62.300 -0.272 0.000 0.912 114 V CB 1.176 32.993 31.823 -0.011 0.000 1.024 114 V HN 1.015 nan 8.190 nan 0.000 0.431 115 A N 5.128 127.824 122.820 -0.207 0.000 2.566 115 A HA 0.999 5.319 4.320 0.000 0.000 0.297 115 A C -0.627 176.969 177.584 0.020 0.000 1.059 115 A CA -0.031 51.939 52.037 -0.110 0.000 0.691 115 A CB 1.784 20.713 19.000 -0.119 0.000 1.282 115 A HN 2.173 nan 8.150 nan 0.000 0.401 116 A N 1.207 124.019 122.820 -0.013 0.000 2.306 116 A HA 0.866 5.186 4.320 0.000 0.000 0.330 116 A C -0.727 176.885 177.584 0.047 0.000 1.146 116 A CA -0.357 51.775 52.037 0.158 0.000 0.827 116 A CB 0.542 19.702 19.000 0.267 0.000 1.178 116 A HN 1.025 nan 8.150 nan 0.000 0.490 117 H N -0.044 119.188 119.070 0.271 0.000 2.771 117 H HA 0.432 4.988 4.556 0.000 0.000 0.361 117 H C -0.684 174.461 175.328 -0.306 0.000 1.108 117 H CA -0.618 55.475 56.048 0.074 0.000 1.201 117 H CB 1.628 31.386 29.762 -0.006 0.000 1.681 117 H HN 0.644 nan 8.280 nan 0.000 0.534 118 K N 2.640 122.574 120.400 -0.777 0.000 2.273 118 K HA 0.212 4.532 4.320 0.000 0.000 0.287 118 K C -0.046 176.339 176.600 -0.359 0.000 1.089 118 K CA -0.168 55.614 56.287 -0.842 0.000 0.909 118 K CB 0.333 32.078 32.500 -1.259 0.000 1.123 118 K HN 0.456 nan 8.250 nan 0.000 0.473 119 V N 2.829 122.611 119.914 -0.220 0.000 3.541 119 V HA 0.197 4.317 4.120 0.000 0.000 0.267 119 V C 0.935 176.957 176.094 -0.120 0.000 1.213 119 V CA 0.760 62.978 62.300 -0.136 0.000 1.149 119 V CB -0.225 31.538 31.823 -0.100 0.000 0.822 119 V HN 1.007 nan 8.190 nan 0.000 0.462 120 G N -0.424 108.293 108.800 -0.138 0.000 2.327 120 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 120 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 120 G C -1.778 173.063 174.900 -0.098 0.000 1.290 120 G CA -0.694 44.344 45.100 -0.102 0.000 0.857 120 G HN 0.094 nan 8.290 nan 0.000 0.520 121 E N -0.186 119.972 120.200 -0.070 0.000 2.292 121 E HA 0.326 4.676 4.350 0.000 0.000 0.272 121 E C -0.892 175.685 176.600 -0.038 0.000 0.881 121 E CA -0.664 55.700 56.400 -0.060 0.000 0.754 121 E CB 2.755 32.421 29.700 -0.058 0.000 1.201 121 E HN 0.525 nan 8.360 nan 0.000 0.425 122 Q N 2.992 122.774 119.800 -0.030 0.000 2.307 122 Q HA 0.095 4.435 4.340 0.000 0.000 0.259 122 Q C -0.683 175.316 176.000 -0.001 0.000 0.998 122 Q CA -0.090 55.706 55.803 -0.012 0.000 0.923 122 Q CB 0.713 29.448 28.738 -0.005 0.000 1.196 122 Q HN 0.424 nan 8.270 nan 0.000 0.416 123 Q N 1.918 121.722 119.800 0.007 0.000 2.293 123 Q HA 0.515 4.855 4.340 0.000 0.000 0.251 123 Q C -0.290 175.741 176.000 0.051 0.000 0.930 123 Q CA -0.139 55.678 55.803 0.023 0.000 0.893 123 Q CB 1.522 30.271 28.738 0.018 0.000 1.215 123 Q HN 0.776 nan 8.270 nan 0.000 0.425 124 G N 1.134 109.986 108.800 0.087 0.000 2.642 124 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 124 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 124 G C -1.531 173.466 174.900 0.161 0.000 1.341 124 G CA -0.592 44.591 45.100 0.139 0.000 0.916 124 G HN 0.358 nan 8.290 nan 0.000 0.474 125 R N -0.275 120.302 120.500 0.129 0.000 2.561 125 R HA 0.621 4.961 4.340 0.000 0.000 0.297 125 R C -0.948 175.363 176.300 0.020 0.000 0.969 125 R CA -0.884 55.270 56.100 0.091 0.000 0.879 125 R CB 1.744 32.069 30.300 0.041 0.000 1.178 125 R HN 0.458 nan 8.270 nan 0.000 0.445 126 K N 4.429 124.827 120.400 -0.004 0.000 2.307 126 K HA 0.551 4.871 4.320 0.000 0.000 0.263 126 K C -2.671 173.845 176.600 -0.141 0.000 0.973 126 K CA -2.305 53.850 56.287 -0.220 0.000 0.846 126 K CB 1.601 33.850 32.500 -0.417 0.000 1.100 126 K HN 0.284 nan 8.250 nan 0.000 0.438 127 P HA 0.247 nan 4.420 nan 0.000 0.271 127 P C -0.780 176.459 177.300 -0.102 0.000 1.216 127 P CA -0.311 62.729 63.100 -0.100 0.000 0.771 127 P CB 0.804 32.446 31.700 -0.097 0.000 0.864 128 R N 1.522 121.988 120.500 -0.058 0.000 2.960 128 R HA 0.766 5.106 4.340 0.000 0.000 0.249 128 R C -0.267 176.016 176.300 -0.030 0.000 1.192 128 R CA -1.166 54.909 56.100 -0.042 0.000 1.035 128 R CB 0.996 31.287 30.300 -0.015 0.000 1.234 128 R HN 0.437 nan 8.270 nan 0.000 0.493 129 A N 0.963 123.771 122.820 -0.020 0.000 2.346 129 A HA 0.378 4.698 4.320 0.000 0.000 0.252 129 A C 0.447 178.026 177.584 -0.009 0.000 1.089 129 A CA -0.059 51.969 52.037 -0.015 0.000 0.797 129 A CB 0.031 19.026 19.000 -0.009 0.000 1.047 129 A HN 0.787 nan 8.150 nan 0.000 0.494 130 M N -0.822 118.773 119.600 -0.008 0.000 2.921 130 M HA -0.181 4.299 4.480 0.000 0.000 0.206 130 M C 0.935 177.231 176.300 -0.006 0.000 0.574 130 M CA 1.359 56.656 55.300 -0.005 0.000 0.746 130 M CB -2.772 29.827 32.600 -0.001 0.000 2.693 130 M HN 2.486 nan 8.290 nan 0.000 0.439 131 G N 0.612 109.406 108.800 -0.010 0.000 2.160 131 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 131 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 131 G C 0.090 174.985 174.900 -0.008 0.000 1.008 131 G CA 0.829 45.923 45.100 -0.010 0.000 0.724 131 G HN 0.889 nan 8.290 nan 0.000 0.514 132 R N -0.208 120.287 120.500 -0.008 0.000 2.854 132 R HA 0.855 5.195 4.340 0.000 0.000 0.271 132 R C -0.371 175.925 176.300 -0.006 0.000 0.996 132 R CA 0.032 56.130 56.100 -0.004 0.000 0.961 132 R CB 1.700 32.002 30.300 0.003 0.000 1.182 132 R HN 0.847 nan 8.270 nan 0.000 0.479 133 A N 1.068 123.888 122.820 -0.000 0.000 2.384 133 A HA 0.703 5.023 4.320 0.000 0.000 0.312 133 A C -1.055 176.544 177.584 0.025 0.000 1.113 133 A CA -0.511 51.527 52.037 0.001 0.000 0.779 133 A CB 1.708 20.705 19.000 -0.004 0.000 1.307 133 A HN 0.906 nan 8.150 nan 0.000 0.436 134 S N -0.296 115.432 115.700 0.047 0.000 2.618 134 S HA 0.814 5.284 4.470 0.000 0.000 0.277 134 S C -0.019 174.658 174.600 0.128 0.000 1.138 134 S CA -0.185 58.063 58.200 0.080 0.000 0.844 134 S CB 1.083 64.339 63.200 0.093 0.000 1.127 134 S HN 2.195 nan 8.310 nan 0.000 0.474 135 A N 1.029 123.923 122.820 0.124 0.000 2.507 135 A HA 0.427 4.747 4.320 0.000 0.000 0.235 135 A C -0.344 177.409 177.584 0.280 0.000 1.070 135 A CA -0.159 51.967 52.037 0.147 0.000 0.768 135 A CB -0.059 18.988 19.000 0.079 0.000 1.011 135 A HN 1.041 nan 8.150 nan 0.000 0.502 136 W N 3.468 124.765 121.300 -0.005 0.000 2.113 136 W HA 0.204 4.864 4.660 0.000 0.000 0.290 136 W C -1.392 175.122 176.519 -0.007 0.000 1.033 136 W CA -0.743 56.599 57.345 -0.004 0.000 1.156 136 W CB 0.754 30.213 29.460 -0.002 0.000 1.109 136 W HN 0.859 nan 8.180 nan 0.000 0.290 137 N N 1.418 120.074 118.700 -0.073 0.000 2.483 137 N HA 0.511 5.251 4.740 0.000 0.000 0.285 137 N C -0.747 174.685 175.510 -0.129 0.000 1.210 137 N CA -0.427 52.585 53.050 -0.064 0.000 0.931 137 N CB 1.804 40.265 38.487 -0.043 0.000 1.220 137 N HN -0.061 nan 8.380 nan 0.000 0.542 138 S N 0.762 116.416 115.700 -0.077 0.000 2.519 138 S HA 0.530 5.000 4.470 0.000 0.000 0.309 138 S C -2.633 171.926 174.600 -0.069 0.000 1.100 138 S CA -1.054 57.099 58.200 -0.078 0.000 1.059 138 S CB 2.108 65.283 63.200 -0.042 0.000 1.008 138 S HN 0.328 nan 8.310 nan 0.000 0.478 139 P HA 0.252 nan 4.420 nan 0.000 0.272 139 P C -0.972 176.293 177.300 -0.058 0.000 1.223 139 P CA -0.390 62.665 63.100 -0.075 0.000 0.784 139 P CB 0.395 32.063 31.700 -0.054 0.000 0.923 140 Q N 0.592 120.343 119.800 -0.081 0.000 2.309 140 Q HA 0.501 4.841 4.340 0.000 0.000 0.270 140 Q C -1.254 174.698 176.000 -0.080 0.000 1.023 140 Q CA -0.794 54.971 55.803 -0.062 0.000 0.758 140 Q CB 1.996 30.696 28.738 -0.063 0.000 1.247 140 Q HN 0.154 nan 8.270 nan 0.000 0.455 141 V N 1.902 121.799 119.914 -0.028 0.000 2.581 141 V HA 0.432 4.552 4.120 0.000 0.000 0.303 141 V C -0.653 175.441 176.094 0.001 0.000 1.041 141 V CA -0.726 61.575 62.300 0.002 0.000 0.907 141 V CB 2.160 34.058 31.823 0.125 0.000 0.994 141 V HN 0.681 nan 8.190 nan 0.000 0.442 142 D N 1.384 121.793 120.400 0.015 0.000 2.340 142 D HA 0.730 5.370 4.640 0.000 0.000 0.240 142 D C -1.154 175.178 176.300 0.054 0.000 1.001 142 D CA -0.036 53.959 54.000 -0.008 0.000 0.888 142 D CB 2.232 43.003 40.800 -0.048 0.000 1.310 142 D HN 0.439 nan 8.370 nan 0.000 0.474 143 V N 1.321 121.222 119.914 -0.022 0.000 2.817 143 V HA 0.400 4.520 4.120 0.000 0.000 0.303 143 V C -1.590 174.459 176.094 -0.075 0.000 1.151 143 V CA -0.660 61.632 62.300 -0.013 0.000 0.929 143 V CB 1.821 33.552 31.823 -0.153 0.000 1.030 143 V HN 0.625 nan 8.190 nan 0.000 0.427 144 E N 6.143 126.330 120.200 -0.021 0.000 2.214 144 E HA 0.744 5.094 4.350 0.000 0.000 0.274 144 E C -1.315 175.318 176.600 0.054 0.000 0.977 144 E CA -0.966 55.419 56.400 -0.025 0.000 0.827 144 E CB 2.708 32.389 29.700 -0.032 0.000 1.130 144 E HN 0.500 nan 8.360 nan 0.000 0.394 145 L N 2.717 124.034 121.223 0.157 0.000 2.464 145 L HA 0.513 4.853 4.340 0.000 0.000 0.266 145 L C -1.761 175.218 176.870 0.183 0.000 0.965 145 L CA -0.695 54.220 54.840 0.124 0.000 0.833 145 L CB 1.822 43.915 42.059 0.056 0.000 1.296 145 L HN 0.734 nan 8.230 nan 0.000 0.405 146 I N 6.113 126.771 120.570 0.147 0.000 2.439 146 I HA 0.365 4.535 4.170 0.000 0.000 0.283 146 I C -0.784 175.343 176.117 0.017 0.000 1.023 146 I CA -0.505 60.844 61.300 0.082 0.000 1.100 146 I CB 1.603 39.675 38.000 0.120 0.000 1.238 146 I HN 0.447 nan 8.210 nan 0.000 0.445 147 L N 6.072 127.265 121.223 -0.050 0.000 2.334 147 L HA 0.517 4.857 4.340 0.000 0.000 0.277 147 L C 0.038 176.818 176.870 -0.150 0.000 1.075 147 L CA -0.196 54.591 54.840 -0.089 0.000 0.804 147 L CB 1.409 43.397 42.059 -0.119 0.000 1.174 147 L HN 0.609 nan 8.230 nan 0.000 0.438 148 E N 1.817 121.945 120.200 -0.119 0.000 2.314 148 E HA 0.262 4.612 4.350 0.000 0.000 0.272 148 E C -1.211 175.334 176.600 -0.092 0.000 0.884 148 E CA -0.736 55.590 56.400 -0.123 0.000 0.753 148 E CB 1.807 31.471 29.700 -0.060 0.000 1.213 148 E HN 0.529 nan 8.360 nan 0.000 0.432 149 E N 3.285 123.441 120.200 -0.073 0.000 2.414 149 E HA 0.113 4.463 4.350 0.000 0.000 0.263 149 E C -2.010 174.599 176.600 0.016 0.000 1.000 149 E CA -1.232 55.174 56.400 0.010 0.000 0.914 149 E CB 0.338 30.099 29.700 0.101 0.000 0.948 149 E HN 0.338 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.111 63.100 0.018 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726