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 2pq5_1_B DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM IYENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLG 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.302 177.300 0.003 0.000 1.155 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 25 P CB 0.000 31.700 31.700 0.000 0.000 0.726 26 P HA 0.273 nan 4.420 nan 0.000 0.270 26 P C -0.343 176.964 177.300 0.012 0.000 1.223 26 P CA -0.109 62.995 63.100 0.008 0.000 0.785 26 P CB 0.561 32.266 31.700 0.008 0.000 0.923 27 T N -1.291 113.272 114.554 0.014 0.000 2.874 27 T HA 0.229 4.580 4.350 0.001 0.000 0.281 27 T C 1.480 176.193 174.700 0.021 0.000 0.994 27 T CA -0.881 61.229 62.100 0.016 0.000 1.015 27 T CB 0.839 69.717 68.868 0.016 0.000 1.028 27 T HN 0.286 nan 8.240 nan 0.000 0.523 28 L N 1.148 122.383 121.223 0.021 0.000 1.970 28 L HA -0.122 4.219 4.340 0.001 0.000 0.212 28 L C 3.085 179.974 176.870 0.033 0.000 1.071 28 L CA 2.012 56.867 54.840 0.025 0.000 0.751 28 L CB -1.008 41.062 42.059 0.018 0.000 0.889 28 L HN 0.995 nan 8.230 nan 0.000 0.432 29 A N -0.308 122.531 122.820 0.031 0.000 1.927 29 A HA -0.313 4.008 4.320 0.001 0.000 0.220 29 A C 2.446 180.062 177.584 0.053 0.000 1.185 29 A CA 2.504 54.566 52.037 0.043 0.000 0.639 29 A CB -0.972 18.050 19.000 0.037 0.000 0.820 29 A HN 0.647 nan 8.150 nan 0.000 0.451 30 S N -0.051 115.673 115.700 0.040 0.000 2.368 30 S HA -0.113 4.357 4.470 0.001 0.000 0.225 30 S C 1.876 176.501 174.600 0.042 0.000 1.030 30 S CA 1.533 59.756 58.200 0.037 0.000 0.999 30 S CB -0.757 62.458 63.200 0.026 0.000 0.844 30 S HN 0.468 nan 8.310 nan 0.000 0.459 31 L N 1.099 122.347 121.223 0.041 0.000 2.093 31 L HA -0.090 4.251 4.340 0.001 0.000 0.208 31 L C 3.174 180.082 176.870 0.063 0.000 1.085 31 L CA 1.215 56.082 54.840 0.045 0.000 0.755 31 L CB -0.590 41.494 42.059 0.041 0.000 0.904 31 L HN 0.401 nan 8.230 nan 0.000 0.435 32 Q N -0.117 119.727 119.800 0.074 0.000 2.049 32 Q HA -0.180 4.161 4.340 0.001 0.000 0.198 32 Q C 2.272 178.365 176.000 0.156 0.000 0.971 32 Q CA 1.047 56.912 55.803 0.104 0.000 0.833 32 Q CB -0.264 28.525 28.738 0.085 0.000 0.896 32 Q HN 0.387 nan 8.270 nan 0.000 0.434 33 R N 0.780 121.367 120.500 0.145 0.000 2.136 33 R HA -0.212 4.128 4.340 0.001 0.000 0.242 33 R C 2.374 178.725 176.300 0.084 0.000 1.131 33 R CA 1.650 57.837 56.100 0.145 0.000 0.937 33 R CB -0.677 29.677 30.300 0.090 0.000 0.863 33 R HN 0.146 nan 8.270 nan 0.000 0.435 34 L N 0.366 121.623 121.223 0.057 0.000 2.043 34 L HA -0.213 4.128 4.340 0.001 0.000 0.212 34 L C 1.982 178.875 176.870 0.039 0.000 1.075 34 L CA 1.633 56.490 54.840 0.029 0.000 0.752 34 L CB -0.213 41.863 42.059 0.028 0.000 0.891 34 L HN 0.234 nan 8.230 nan 0.000 0.432 35 L N -2.604 118.669 121.223 0.083 0.000 2.007 35 L HA -0.211 4.130 4.340 0.001 0.000 0.205 35 L C 2.310 179.274 176.870 0.157 0.000 1.073 35 L CA 1.627 56.532 54.840 0.107 0.000 0.744 35 L CB -0.838 41.292 42.059 0.119 0.000 0.898 35 L HN 0.494 nan 8.230 nan 0.000 0.435 36 W N 0.469 121.773 121.300 0.008 0.000 2.452 36 W HA -0.089 4.572 4.660 0.001 0.000 0.313 36 W C 2.235 178.756 176.519 0.003 0.000 1.176 36 W CA 1.078 58.427 57.345 0.006 0.000 1.350 36 W CB -0.735 28.727 29.460 0.004 0.000 1.148 36 W HN -0.208 nan 8.180 nan 0.000 0.498 37 V N 1.895 121.619 119.914 -0.316 0.000 2.453 37 V HA -0.164 3.956 4.120 0.001 0.000 0.252 37 V C 1.867 177.741 176.094 -0.367 0.000 1.068 37 V CA 2.320 64.261 62.300 -0.599 0.000 1.070 37 V CB -2.248 29.376 31.823 -0.332 0.000 0.664 37 V HN 0.300 nan 8.190 nan 0.000 0.461 38 R N 0.511 120.900 120.500 -0.185 0.000 2.233 38 R HA 0.696 5.037 4.340 0.001 0.000 0.334 38 R C -0.199 176.055 176.300 -0.076 0.000 1.037 38 R CA -0.304 55.726 56.100 -0.117 0.000 0.920 38 R CB 0.039 30.299 30.300 -0.067 0.000 1.137 38 R HN 0.632 nan 8.270 nan 0.000 0.492 39 Q N 0.791 120.540 119.800 -0.084 0.000 2.352 39 Q HA 0.586 4.926 4.340 0.001 0.000 0.270 39 Q C -0.875 175.102 176.000 -0.038 0.000 1.006 39 Q CA -0.598 55.183 55.803 -0.036 0.000 0.880 39 Q CB 2.379 31.118 28.738 0.002 0.000 1.392 39 Q HN 0.907 nan 8.270 nan 0.000 0.401 40 A N 0.999 123.805 122.820 -0.023 0.000 2.325 40 A HA 0.586 4.906 4.320 0.001 0.000 0.260 40 A C 0.926 178.504 177.584 -0.011 0.000 1.133 40 A CA 0.816 52.841 52.037 -0.020 0.000 0.801 40 A CB -0.033 18.958 19.000 -0.014 0.000 1.092 40 A HN 0.909 nan 8.150 nan 0.000 0.504 41 A N -0.887 121.926 122.820 -0.010 0.000 1.874 41 A HA 0.305 4.625 4.320 0.001 0.000 0.214 41 A C 1.415 178.997 177.584 -0.003 0.000 1.189 41 A CA 2.025 54.059 52.037 -0.006 0.000 0.615 41 A CB -0.876 18.119 19.000 -0.008 0.000 0.830 41 A HN 1.497 nan 8.150 nan 0.000 0.443 42 T N -3.720 110.829 114.554 -0.008 0.000 2.910 42 T HA 0.636 4.987 4.350 0.001 0.000 0.287 42 T C -0.935 173.754 174.700 -0.019 0.000 1.050 42 T CA -0.737 61.353 62.100 -0.018 0.000 1.011 42 T CB 1.423 70.274 68.868 -0.028 0.000 1.195 42 T HN 0.454 nan 8.240 nan 0.000 0.540 43 L N 1.622 122.820 121.223 -0.042 0.000 2.410 43 L HA 0.630 4.971 4.340 0.001 0.000 0.270 43 L C -0.982 175.813 176.870 -0.126 0.000 0.983 43 L CA -0.530 54.280 54.840 -0.049 0.000 0.822 43 L CB 1.884 43.925 42.059 -0.031 0.000 1.285 43 L HN 0.739 nan 8.230 nan 0.000 0.409 44 N N 1.697 120.337 118.700 -0.100 0.000 2.530 44 N HA 0.351 5.091 4.740 0.001 0.000 0.283 44 N C 0.439 175.856 175.510 -0.155 0.000 1.238 44 N CA -0.580 52.370 53.050 -0.167 0.000 0.971 44 N CB 0.763 39.234 38.487 -0.027 0.000 1.195 44 N HN 0.629 nan 8.380 nan 0.000 0.583 45 H N -0.064 119.047 119.070 0.068 0.000 2.431 45 H HA 0.302 4.858 4.556 0.001 0.000 0.295 45 H C 0.180 175.585 175.328 0.127 0.000 1.038 45 H CA 0.533 56.641 56.048 0.100 0.000 1.360 45 H CB 1.103 30.959 29.762 0.156 0.000 1.433 45 H HN 0.362 nan 8.280 nan 0.000 0.536 46 I N 0.914 121.626 120.570 0.237 0.000 2.769 46 I HA 0.200 4.371 4.170 0.001 0.000 0.298 46 I C -1.326 174.936 176.117 0.241 0.000 1.128 46 I CA -0.627 60.808 61.300 0.226 0.000 1.031 46 I CB 2.623 40.731 38.000 0.179 0.000 1.235 46 I HN -0.126 nan 8.210 nan 0.000 0.423 47 D N 6.056 126.630 120.400 0.290 0.000 2.855 47 D HA 0.158 4.799 4.640 0.001 0.000 0.241 47 D C -1.182 175.252 176.300 0.222 0.000 1.277 47 D CA -0.325 53.825 54.000 0.250 0.000 0.918 47 D CB 2.328 43.236 40.800 0.180 0.000 1.462 47 D HN 0.492 nan 8.370 nan 0.000 0.559 48 E N 1.785 122.033 120.200 0.080 0.000 2.104 48 E HA 0.134 4.485 4.350 0.001 0.000 0.278 48 E C 1.162 177.622 176.600 -0.232 0.000 1.127 48 E CA -0.148 55.991 56.400 -0.436 0.000 0.897 48 E CB 0.745 30.019 29.700 -0.710 0.000 1.043 48 E HN 0.285 nan 8.360 nan 0.000 0.410 49 V N 3.319 123.177 119.914 -0.093 0.000 3.660 49 V HA 0.311 4.431 4.120 0.001 0.000 0.276 49 V C 0.201 176.411 176.094 0.194 0.000 1.317 49 V CA -0.515 61.839 62.300 0.091 0.000 1.097 49 V CB -0.138 31.781 31.823 0.161 0.000 0.863 49 V HN 0.586 nan 8.190 nan 0.000 0.438 50 W N 0.768 121.972 121.300 -0.161 0.000 3.571 50 W HA 0.412 5.073 4.660 0.001 0.000 0.294 50 W C -3.399 173.002 176.519 -0.197 0.000 1.257 50 W CA -1.908 55.372 57.345 -0.108 0.000 1.206 50 W CB 1.833 31.303 29.460 0.016 0.000 1.325 50 W HN -0.072 nan 8.180 nan 0.000 0.546 51 P HA -0.050 nan 4.420 nan 0.000 0.255 51 P C 0.312 177.448 177.300 -0.273 0.000 1.161 51 P CA 2.050 64.856 63.100 -0.490 0.000 0.768 51 P CB 0.317 31.646 31.700 -0.618 0.000 0.746 52 S N -0.017 115.525 115.700 -0.263 0.000 3.382 52 S HA -0.203 4.268 4.470 0.001 0.000 0.293 52 S C 0.035 174.587 174.600 -0.079 0.000 1.262 52 S CA 0.577 58.725 58.200 -0.086 0.000 0.969 52 S CB -1.456 61.752 63.200 0.014 0.000 1.136 52 S HN 0.447 nan 8.310 nan 0.000 0.635 53 L N 1.685 122.737 121.223 -0.285 0.000 2.342 53 L HA 0.733 5.073 4.340 0.001 0.000 0.276 53 L C -0.959 175.734 176.870 -0.295 0.000 0.997 53 L CA -0.257 54.520 54.840 -0.105 0.000 0.838 53 L CB 0.548 42.678 42.059 0.118 0.000 1.224 53 L HN 0.080 nan 8.230 nan 0.000 0.416 54 F N 4.946 124.943 119.950 0.078 0.000 2.480 54 F HA 0.579 5.106 4.527 0.001 0.000 0.329 54 F C -0.214 175.642 175.800 0.095 0.000 1.091 54 F CA -0.651 57.401 58.000 0.086 0.000 0.972 54 F CB 1.541 40.589 39.000 0.081 0.000 1.150 54 F HN 0.161 nan 8.300 nan 0.000 0.467 55 L N 2.589 123.972 121.223 0.266 0.000 2.287 55 L HA 0.772 5.113 4.340 0.001 0.000 0.287 55 L C 0.286 177.295 176.870 0.233 0.000 1.022 55 L CA -0.295 54.673 54.840 0.215 0.000 0.814 55 L CB 1.325 43.479 42.059 0.160 0.000 1.217 55 L HN 0.841 nan 8.230 nan 0.000 0.420 56 G N 1.346 110.283 108.800 0.228 0.000 3.015 56 G HA2 0.592 4.553 3.960 0.001 0.000 0.281 56 G HA3 0.592 4.553 3.960 0.001 0.000 0.281 56 G C -1.679 173.345 174.900 0.207 0.000 1.386 56 G CA -0.400 44.825 45.100 0.209 0.000 0.959 56 G HN 0.532 nan 8.290 nan 0.000 0.522 57 D N -1.782 118.734 120.400 0.193 0.000 2.592 57 D HA 0.554 5.195 4.640 0.001 0.000 0.259 57 D C 1.313 177.677 176.300 0.106 0.000 1.144 57 D CA 0.017 54.129 54.000 0.186 0.000 1.080 57 D CB 1.110 42.036 40.800 0.211 0.000 1.225 57 D HN 0.527 nan 8.370 nan 0.000 0.619 58 A N -1.082 121.807 122.820 0.115 0.000 2.015 58 A HA -0.120 4.201 4.320 0.001 0.000 0.219 58 A C 1.932 179.494 177.584 -0.036 0.000 1.163 58 A CA 1.131 53.177 52.037 0.016 0.000 0.646 58 A CB -1.255 17.784 19.000 0.065 0.000 0.806 58 A HN 0.608 nan 8.150 nan 0.000 0.448 59 Y N 0.601 120.848 120.300 -0.087 0.000 2.114 59 Y HA -0.093 4.458 4.550 0.001 0.000 0.284 59 Y C 2.676 178.481 175.900 -0.157 0.000 1.143 59 Y CA 1.498 59.507 58.100 -0.153 0.000 1.135 59 Y CB -0.555 37.742 38.460 -0.271 0.000 0.980 59 Y HN 0.311 nan 8.280 nan 0.000 0.499 60 A N 0.851 123.716 122.820 0.075 0.000 1.903 60 A HA -0.294 4.026 4.320 0.001 0.000 0.219 60 A C 2.409 179.935 177.584 -0.097 0.000 1.191 60 A CA 2.482 54.536 52.037 0.029 0.000 0.638 60 A CB -1.712 17.361 19.000 0.122 0.000 0.823 60 A HN 0.684 nan 8.150 nan 0.000 0.451 61 A N -0.782 121.913 122.820 -0.209 0.000 1.978 61 A HA -0.186 4.135 4.320 0.001 0.000 0.220 61 A C 2.212 179.761 177.584 -0.058 0.000 1.170 61 A CA 1.625 53.500 52.037 -0.270 0.000 0.636 61 A CB -0.402 18.120 19.000 -0.796 0.000 0.810 61 A HN 0.577 nan 8.150 nan 0.000 0.448 62 R N -0.809 119.606 120.500 -0.141 0.000 2.280 62 R HA 0.019 4.360 4.340 0.001 0.000 0.195 62 R C -0.069 176.273 176.300 0.069 0.000 0.935 62 R CA 0.242 56.386 56.100 0.074 0.000 1.033 62 R CB 0.005 30.259 30.300 -0.075 0.000 0.964 62 R HN 0.294 nan 8.270 nan 0.000 0.489 63 D N 1.955 122.293 120.400 -0.104 0.000 2.745 63 D HA -0.000 4.640 4.640 0.001 0.000 0.229 63 D C 0.495 176.779 176.300 -0.027 0.000 1.088 63 D CA 0.275 54.199 54.000 -0.128 0.000 1.054 63 D CB 0.232 40.934 40.800 -0.163 0.000 1.132 63 D HN 0.002 nan 8.370 nan 0.000 0.464 64 K N -0.404 119.996 120.400 0.000 0.000 2.107 64 K HA -0.183 4.137 4.320 0.001 0.000 0.211 64 K C 2.100 178.689 176.600 -0.018 0.000 1.049 64 K CA 1.241 57.531 56.287 0.005 0.000 0.927 64 K CB -0.014 32.441 32.500 -0.075 0.000 0.714 64 K HN 0.059 nan 8.250 nan 0.000 0.452 65 S N 0.470 116.148 115.700 -0.038 0.000 2.359 65 S HA -0.161 4.310 4.470 0.001 0.000 0.224 65 S C 1.862 176.447 174.600 -0.026 0.000 1.035 65 S CA 1.281 59.462 58.200 -0.032 0.000 1.018 65 S CB -0.083 63.097 63.200 -0.032 0.000 0.876 65 S HN 0.264 nan 8.310 nan 0.000 0.448 66 K N 0.595 120.978 120.400 -0.028 0.000 2.031 66 K HA 0.060 4.380 4.320 0.001 0.000 0.205 66 K C 2.066 178.630 176.600 -0.061 0.000 1.049 66 K CA 0.824 57.092 56.287 -0.031 0.000 0.939 66 K CB -0.232 32.257 32.500 -0.018 0.000 0.717 66 K HN 0.286 nan 8.250 nan 0.000 0.438 67 L N 0.849 122.042 121.223 -0.049 0.000 2.012 67 L HA -0.243 4.098 4.340 0.001 0.000 0.210 67 L C 3.020 179.858 176.870 -0.053 0.000 1.073 67 L CA 1.567 56.368 54.840 -0.064 0.000 0.748 67 L CB -1.196 40.861 42.059 -0.003 0.000 0.891 67 L HN 0.234 nan 8.230 nan 0.000 0.431 68 I N -0.469 120.085 120.570 -0.026 0.000 2.145 68 I HA -0.380 3.791 4.170 0.001 0.000 0.244 68 I C 2.465 178.566 176.117 -0.028 0.000 1.075 68 I CA 2.480 63.767 61.300 -0.022 0.000 1.332 68 I CB -1.230 36.759 38.000 -0.019 0.000 1.033 68 I HN 0.361 nan 8.210 nan 0.000 0.410 69 Q N -0.083 119.698 119.800 -0.031 0.000 1.998 69 Q HA -0.222 4.119 4.340 0.001 0.000 0.209 69 Q C 2.246 178.224 176.000 -0.037 0.000 1.002 69 Q CA 2.248 58.035 55.803 -0.028 0.000 0.858 69 Q CB -0.359 28.364 28.738 -0.024 0.000 0.932 69 Q HN 0.845 nan 8.270 nan 0.000 0.416 70 L N -1.158 120.016 121.223 -0.081 0.000 2.275 70 L HA -0.022 4.318 4.340 0.001 0.000 0.215 70 L C 1.379 178.211 176.870 -0.063 0.000 1.119 70 L CA 0.627 55.397 54.840 -0.117 0.000 0.790 70 L CB -0.451 41.403 42.059 -0.341 0.000 0.919 70 L HN 0.620 nan 8.230 nan 0.000 0.443 71 G N 0.249 109.022 108.800 -0.046 0.000 2.143 71 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 71 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 71 G C 0.342 175.242 174.900 -0.001 0.000 0.991 71 G CA -0.332 44.761 45.100 -0.012 0.000 0.689 71 G HN 0.148 nan 8.290 nan 0.000 0.522 72 I N 1.434 121.981 120.570 -0.039 0.000 2.845 72 I HA 0.054 4.225 4.170 0.001 0.000 0.296 72 I C 1.803 177.927 176.117 0.012 0.000 1.216 72 I CA 1.869 63.166 61.300 -0.005 0.000 1.438 72 I CB 0.282 38.246 38.000 -0.060 0.000 1.342 72 I HN 0.381 nan 8.210 nan 0.000 0.577 73 T N 1.644 116.238 114.554 0.066 0.000 2.975 73 T HA 0.204 4.555 4.350 0.001 0.000 0.257 73 T C 0.182 174.724 174.700 -0.263 0.000 1.003 73 T CA -0.023 62.059 62.100 -0.030 0.000 0.932 73 T CB 0.068 68.987 68.868 0.085 0.000 1.087 73 T HN 0.616 nan 8.240 nan 0.000 0.512 74 H N 0.064 119.155 119.070 0.036 0.000 3.017 74 H HA 0.677 5.233 4.556 0.001 0.000 0.340 74 H C -1.529 173.845 175.328 0.076 0.000 1.014 74 H CA -0.601 55.502 56.048 0.093 0.000 1.341 74 H CB 1.979 31.823 29.762 0.135 0.000 1.739 74 H HN 0.019 nan 8.280 nan 0.000 0.506 75 V N 4.269 124.250 119.914 0.112 0.000 2.448 75 V HA 0.334 4.455 4.120 0.001 0.000 0.295 75 V C -0.474 175.594 176.094 -0.044 0.000 1.025 75 V CA -0.766 61.576 62.300 0.071 0.000 0.859 75 V CB 1.968 33.794 31.823 0.006 0.000 0.988 75 V HN 0.527 nan 8.190 nan 0.000 0.431 76 V N 4.493 124.371 119.914 -0.060 0.000 2.328 76 V HA 0.378 4.499 4.120 0.001 0.000 0.278 76 V C 0.025 175.862 176.094 -0.429 0.000 1.021 76 V CA -0.646 61.480 62.300 -0.291 0.000 0.838 76 V CB 1.555 33.266 31.823 -0.186 0.000 0.999 76 V HN 0.857 nan 8.190 nan 0.000 0.447 77 N N 4.038 122.365 118.700 -0.622 0.000 2.462 77 N HA 0.415 5.155 4.740 0.001 0.000 0.242 77 N C 0.595 175.794 175.510 -0.518 0.000 1.010 77 N CA -0.054 52.602 53.050 -0.656 0.000 0.939 77 N CB 1.770 40.091 38.487 -0.276 0.000 1.127 77 N HN 0.716 nan 8.380 nan 0.000 0.509 78 A N 2.688 125.239 122.820 -0.449 0.000 2.251 78 A HA 0.381 4.701 4.320 0.001 0.000 0.209 78 A C 0.932 178.375 177.584 -0.235 0.000 1.187 78 A CA 0.411 52.252 52.037 -0.327 0.000 0.823 78 A CB 0.012 18.880 19.000 -0.220 0.000 0.846 78 A HN 0.614 nan 8.150 nan 0.000 0.486 79 A N -0.222 122.470 122.820 -0.213 0.000 2.812 79 A HA 0.698 5.019 4.320 0.001 0.000 0.294 79 A C 0.673 178.210 177.584 -0.079 0.000 1.014 79 A CA 0.320 52.286 52.037 -0.118 0.000 1.024 79 A CB -0.735 18.237 19.000 -0.047 0.000 1.162 79 A HN 0.766 nan 8.150 nan 0.000 0.511 80 A N -0.078 122.682 122.820 -0.100 0.000 2.313 80 A HA 0.789 5.110 4.320 0.001 0.000 0.261 80 A C 0.804 178.381 177.584 -0.012 0.000 1.090 80 A CA 0.415 52.437 52.037 -0.025 0.000 0.807 80 A CB 0.201 19.190 19.000 -0.017 0.000 1.055 80 A HN 2.227 nan 8.150 nan 0.000 0.492 81 G N -0.391 108.411 108.800 0.003 0.000 2.375 81 G HA2 0.084 4.045 3.960 0.001 0.000 0.663 81 G HA3 0.084 4.045 3.960 0.001 0.000 0.663 81 G C 0.227 175.076 174.900 -0.084 0.000 1.391 81 G CA 0.147 45.239 45.100 -0.014 0.000 0.949 81 G HN 0.946 nan 8.290 nan 0.000 0.646 82 K N -0.337 119.931 120.400 -0.220 0.000 2.057 82 K HA 0.059 4.379 4.320 0.001 0.000 0.207 82 K C 1.690 178.052 176.600 -0.397 0.000 1.049 82 K CA 2.104 58.143 56.287 -0.414 0.000 0.931 82 K CB -0.217 31.849 32.500 -0.724 0.000 0.714 82 K HN 0.437 nan 8.250 nan 0.000 0.440 83 F N 0.767 120.711 119.950 -0.009 0.000 2.797 83 F HA 0.137 4.664 4.527 0.001 0.000 0.302 83 F C 1.485 177.274 175.800 -0.017 0.000 1.130 83 F CA -0.304 57.689 58.000 -0.012 0.000 1.387 83 F CB 0.320 39.314 39.000 -0.010 0.000 1.107 83 F HN 0.055 nan 8.300 nan 0.000 0.577 84 Q N -0.519 119.334 119.800 0.089 0.000 3.134 84 Q HA 0.342 4.682 4.340 0.001 0.000 0.212 84 Q C -0.127 175.881 176.000 0.014 0.000 1.140 84 Q CA -0.671 55.161 55.803 0.048 0.000 0.488 84 Q CB 0.604 29.358 28.738 0.026 0.000 4.910 84 Q HN -0.191 nan 8.270 nan 0.000 0.305 85 V N 3.147 123.069 119.914 0.013 0.000 2.229 85 V HA -0.018 4.103 4.120 0.001 0.000 0.245 85 V C -0.198 175.878 176.094 -0.030 0.000 1.243 85 V CA 0.149 62.452 62.300 0.004 0.000 1.176 85 V CB -0.417 31.456 31.823 0.084 0.000 1.323 85 V HN 0.490 nan 8.190 nan 0.000 0.499 86 D N 3.630 123.985 120.400 -0.076 0.000 2.662 86 D HA -0.016 4.625 4.640 0.001 0.000 0.228 86 D C 1.423 177.623 176.300 -0.167 0.000 1.090 86 D CA 0.569 54.507 54.000 -0.104 0.000 1.118 86 D CB 0.423 41.153 40.800 -0.117 0.000 1.129 86 D HN 0.651 nan 8.370 nan 0.000 0.472 87 T N -1.351 113.084 114.554 -0.198 0.000 2.990 87 T HA 0.375 4.726 4.350 0.001 0.000 0.237 87 T C 1.360 175.867 174.700 -0.321 0.000 1.009 87 T CA 0.258 62.118 62.100 -0.400 0.000 1.195 87 T CB -0.698 67.849 68.868 -0.535 0.000 0.885 87 T HN 0.455 nan 8.240 nan 0.000 0.424 88 G N 0.997 109.526 108.800 -0.452 0.000 2.877 88 G HA2 0.089 4.050 3.960 0.001 0.000 0.279 88 G HA3 0.089 4.050 3.960 0.001 0.000 0.279 88 G C 0.880 175.332 174.900 -0.746 0.000 1.431 88 G CA -0.073 44.607 45.100 -0.700 0.000 0.883 88 G HN 1.079 nan 8.290 nan 0.000 0.547 89 A N -0.285 122.279 122.820 -0.427 0.000 2.014 89 A HA 0.061 4.381 4.320 0.001 0.000 0.218 89 A C 2.403 180.017 177.584 0.051 0.000 1.163 89 A CA 2.179 54.219 52.037 0.005 0.000 0.652 89 A CB -0.358 18.717 19.000 0.125 0.000 0.808 89 A HN 0.831 nan 8.150 nan 0.000 0.449 90 K N -0.365 120.013 120.400 -0.037 0.000 2.074 90 K HA -0.184 4.136 4.320 0.001 0.000 0.209 90 K C 1.592 178.142 176.600 -0.083 0.000 1.048 90 K CA 1.472 57.733 56.287 -0.044 0.000 0.926 90 K CB -1.091 31.381 32.500 -0.048 0.000 0.713 90 K HN 0.522 nan 8.250 nan 0.000 0.444 91 F N 0.851 120.594 119.950 -0.345 0.000 2.408 91 F HA -0.153 4.375 4.527 0.001 0.000 0.300 91 F C 1.134 176.563 175.800 -0.618 0.000 1.090 91 F CA 1.038 58.718 58.000 -0.534 0.000 1.427 91 F CB 0.033 38.579 39.000 -0.757 0.000 1.070 91 F HN -0.029 nan 8.300 nan 0.000 0.549 92 Y N -0.414 119.877 120.300 -0.015 0.000 2.467 92 Y HA 0.339 4.890 4.550 0.001 0.000 0.250 92 Y C 1.504 177.362 175.900 -0.070 0.000 1.155 92 Y CA -0.101 57.977 58.100 -0.038 0.000 1.249 92 Y CB -0.672 37.822 38.460 0.056 0.000 1.146 92 Y HN -0.176 nan 8.280 nan 0.000 0.524 93 R N 1.226 121.730 120.500 0.007 0.000 2.583 93 R HA 0.346 4.686 4.340 0.001 0.000 0.274 93 R C 1.480 177.761 176.300 -0.032 0.000 0.998 93 R CA 0.746 56.841 56.100 -0.008 0.000 1.081 93 R CB -1.276 29.001 30.300 -0.038 0.000 0.940 93 R HN 0.862 nan 8.270 nan 0.000 0.413 94 G N 0.426 109.217 108.800 -0.014 0.000 2.299 94 G HA2 -0.251 3.709 3.960 0.001 0.000 0.237 94 G HA3 -0.251 3.709 3.960 0.001 0.000 0.237 94 G C 0.558 175.451 174.900 -0.011 0.000 1.027 94 G CA 0.464 45.549 45.100 -0.024 0.000 0.619 94 G HN 0.766 nan 8.290 nan 0.000 0.513 95 M N 1.519 121.126 119.600 0.011 0.000 2.235 95 M HA 0.466 4.946 4.480 0.001 0.000 0.351 95 M C 0.329 176.641 176.300 0.020 0.000 1.178 95 M CA 0.096 55.412 55.300 0.026 0.000 1.143 95 M CB 1.454 34.103 32.600 0.082 0.000 1.530 95 M HN 0.046 nan 8.290 nan 0.000 0.461 96 S N 4.519 120.219 115.700 -0.000 0.000 3.363 96 S HA 0.517 4.987 4.470 0.001 0.000 0.267 96 S C -0.823 173.751 174.600 -0.043 0.000 1.288 96 S CA -0.636 57.554 58.200 -0.017 0.000 0.948 96 S CB -0.752 62.438 63.200 -0.017 0.000 1.397 96 S HN 0.490 nan 8.310 nan 0.000 0.493 97 L N 0.258 121.446 121.223 -0.058 0.000 2.612 97 L HA 0.699 5.039 4.340 0.001 0.000 0.256 97 L C -1.117 175.672 176.870 -0.135 0.000 0.949 97 L CA -0.658 54.103 54.840 -0.131 0.000 0.867 97 L CB 1.372 43.359 42.059 -0.120 0.000 1.417 97 L HN -0.012 nan 8.230 nan 0.000 0.414 98 E N 1.503 121.561 120.200 -0.237 0.000 2.248 98 E HA 0.341 4.691 4.350 0.001 0.000 0.272 98 E C -1.853 174.783 176.600 0.060 0.000 1.008 98 E CA -0.350 56.002 56.400 -0.080 0.000 0.856 98 E CB 2.344 31.971 29.700 -0.121 0.000 1.120 98 E HN 0.673 nan 8.360 nan 0.000 0.397 99 Y N 2.127 122.442 120.300 0.024 0.000 2.409 99 Y HA 0.345 4.895 4.550 0.001 0.000 0.343 99 Y C -1.678 174.288 175.900 0.110 0.000 0.973 99 Y CA -0.969 57.153 58.100 0.038 0.000 1.064 99 Y CB 1.121 39.623 38.460 0.071 0.000 1.207 99 Y HN 0.403 nan 8.280 nan 0.000 0.452 100 Y N 4.716 124.523 120.300 -0.820 0.000 2.373 100 Y HA 0.723 5.274 4.550 0.001 0.000 0.336 100 Y C -0.732 174.574 175.900 -0.991 0.000 0.979 100 Y CA -1.719 55.919 58.100 -0.770 0.000 1.080 100 Y CB 1.774 39.714 38.460 -0.866 0.000 1.190 100 Y HN 0.801 nan 8.280 nan 0.000 0.446 101 G N 5.546 114.052 108.800 -0.490 0.000 2.452 101 G HA2 0.649 4.609 3.960 0.001 0.000 0.324 101 G HA3 0.649 4.609 3.960 0.001 0.000 0.324 101 G C -1.761 172.879 174.900 -0.433 0.000 1.214 101 G CA -0.778 44.063 45.100 -0.430 0.000 0.947 101 G HN 0.515 nan 8.290 nan 0.000 0.478 102 I N 0.850 121.137 120.570 -0.472 0.000 2.439 102 I HA 0.200 4.371 4.170 0.001 0.000 0.283 102 I C -0.194 175.741 176.117 -0.304 0.000 1.023 102 I CA -0.460 60.544 61.300 -0.494 0.000 1.100 102 I CB 2.344 39.880 38.000 -0.774 0.000 1.238 102 I HN 0.469 nan 8.210 nan 0.000 0.445 103 E N 5.770 125.872 120.200 -0.163 0.000 1.774 103 E HA 0.393 4.744 4.350 0.001 0.000 0.265 103 E C -0.144 176.389 176.600 -0.112 0.000 1.207 103 E CA -0.194 56.157 56.400 -0.081 0.000 1.054 103 E CB 0.339 30.052 29.700 0.021 0.000 1.074 103 E HN 0.623 nan 8.360 nan 0.000 0.433 104 A N 3.200 125.877 122.820 -0.239 0.000 2.355 104 A HA 0.458 4.778 4.320 0.001 0.000 0.324 104 A C -0.794 176.434 177.584 -0.593 0.000 1.117 104 A CA -0.985 50.767 52.037 -0.474 0.000 0.785 104 A CB 1.129 20.002 19.000 -0.212 0.000 1.254 104 A HN 0.283 nan 8.150 nan 0.000 0.453 105 D N 0.878 120.593 120.400 -1.140 0.000 2.192 105 D HA 0.293 4.934 4.640 0.001 0.000 0.246 105 D C -0.916 175.214 176.300 -0.283 0.000 1.042 105 D CA -0.095 53.543 54.000 -0.603 0.000 0.847 105 D CB 1.808 42.296 40.800 -0.520 0.000 1.186 105 D HN 0.503 nan 8.370 nan 0.000 0.461 106 D N 1.185 121.502 120.400 -0.139 0.000 2.848 106 D HA -0.017 4.624 4.640 0.001 0.000 0.232 106 D C -0.601 175.543 176.300 -0.260 0.000 1.107 106 D CA -0.012 53.889 54.000 -0.165 0.000 1.020 106 D CB -0.635 40.105 40.800 -0.101 0.000 1.148 106 D HN 0.190 nan 8.370 nan 0.000 0.453 107 N N 0.227 118.796 118.700 -0.219 0.000 2.314 107 N HA 0.351 5.091 4.740 0.001 0.000 0.294 107 N C -2.136 173.292 175.510 -0.136 0.000 1.029 107 N CA -1.948 51.048 53.050 -0.089 0.000 0.845 107 N CB 2.106 40.649 38.487 0.094 0.000 1.321 107 N HN -0.217 nan 8.380 nan 0.000 0.481 108 P HA -0.047 nan 4.420 nan 0.000 0.217 108 P C -0.008 177.116 177.300 -0.293 0.000 1.148 108 P CA 1.324 64.241 63.100 -0.305 0.000 0.828 108 P CB 0.020 31.460 31.700 -0.433 0.000 0.783 109 F N -3.249 116.756 119.950 0.092 0.000 2.660 109 F HA 0.241 4.768 4.527 0.001 0.000 0.302 109 F C 0.777 176.674 175.800 0.161 0.000 1.103 109 F CA -0.529 57.531 58.000 0.099 0.000 1.340 109 F CB -0.435 38.602 39.000 0.062 0.000 1.048 109 F HN -0.185 nan 8.300 nan 0.000 0.551 110 F N 1.269 121.350 119.950 0.218 0.000 2.411 110 F HA 0.292 4.819 4.527 0.001 0.000 0.350 110 F C 0.163 176.110 175.800 0.245 0.000 1.114 110 F CA -1.227 56.917 58.000 0.240 0.000 1.135 110 F CB 0.493 39.657 39.000 0.274 0.000 1.120 110 F HN -0.197 nan 8.300 nan 0.000 0.495 111 D N 5.855 125.819 120.400 -0.728 0.000 2.453 111 D HA 0.110 4.750 4.640 0.001 0.000 0.223 111 D C 0.772 176.684 176.300 -0.647 0.000 1.183 111 D CA 0.085 53.759 54.000 -0.544 0.000 0.933 111 D CB 0.484 41.034 40.800 -0.417 0.000 1.038 111 D HN 0.581 nan 8.370 nan 0.000 0.513 112 L N 2.890 123.874 121.223 -0.399 0.000 2.162 112 L HA -0.038 4.303 4.340 0.001 0.000 0.205 112 L C 2.248 178.840 176.870 -0.464 0.000 1.086 112 L CA 1.352 56.053 54.840 -0.233 0.000 0.778 112 L CB -0.773 41.018 42.059 -0.446 0.000 0.928 112 L HN 0.481 nan 8.230 nan 0.000 0.446 113 S N -1.287 113.811 115.700 -1.003 0.000 2.407 113 S HA -0.252 4.219 4.470 0.001 0.000 0.235 113 S C 2.093 176.289 174.600 -0.673 0.000 1.036 113 S CA 1.630 58.883 58.200 -1.578 0.000 1.013 113 S CB -1.490 61.078 63.200 -1.055 0.000 0.820 113 S HN 0.355 nan 8.310 nan 0.000 0.476 114 V N 0.099 119.716 119.914 -0.495 0.000 2.720 114 V HA -0.079 4.042 4.120 0.001 0.000 0.256 114 V C 1.627 177.465 176.094 -0.427 0.000 1.082 114 V CA 1.612 63.643 62.300 -0.448 0.000 1.101 114 V CB -0.810 30.679 31.823 -0.557 0.000 0.693 114 V HN 0.730 nan 8.190 nan 0.000 0.479 115 Y N -2.212 118.056 120.300 -0.052 0.000 2.497 115 Y HA 0.162 4.713 4.550 0.001 0.000 0.265 115 Y C 2.056 178.086 175.900 0.216 0.000 1.111 115 Y CA 0.420 58.567 58.100 0.079 0.000 1.288 115 Y CB -0.216 38.274 38.460 0.051 0.000 1.082 115 Y HN 0.228 nan 8.280 nan 0.000 0.536 116 F N 0.151 120.149 119.950 0.080 0.000 2.087 116 F HA -0.307 4.220 4.527 0.001 0.000 0.299 116 F C 2.186 178.033 175.800 0.078 0.000 1.100 116 F CA 1.324 59.352 58.000 0.048 0.000 1.226 116 F CB -1.068 37.922 39.000 -0.017 0.000 0.983 116 F HN 0.155 nan 8.300 nan 0.000 0.479 117 L N 0.316 121.695 121.223 0.261 0.000 2.084 117 L HA 0.088 4.429 4.340 0.001 0.000 0.202 117 L C -0.812 176.194 176.870 0.227 0.000 1.074 117 L CA 1.448 56.397 54.840 0.182 0.000 0.757 117 L CB -1.977 40.145 42.059 0.104 0.000 0.918 117 L HN -0.153 nan 8.230 nan 0.000 0.444 118 P HA -0.120 nan 4.420 nan 0.000 0.219 118 P C 1.883 179.381 177.300 0.329 0.000 1.146 118 P CA 1.339 64.586 63.100 0.246 0.000 0.808 118 P CB -0.006 31.839 31.700 0.241 0.000 0.779 119 V N -0.402 119.727 119.914 0.359 0.000 2.649 119 V HA -0.100 4.021 4.120 0.001 0.000 0.248 119 V C 2.400 178.689 176.094 0.326 0.000 1.054 119 V CA 1.752 64.271 62.300 0.366 0.000 1.073 119 V CB -1.562 30.410 31.823 0.249 0.000 0.699 119 V HN 0.082 nan 8.190 nan 0.000 0.463 120 A N 0.396 123.421 122.820 0.341 0.000 1.933 120 A HA -0.196 4.125 4.320 0.001 0.000 0.218 120 A C 2.393 180.277 177.584 0.499 0.000 1.175 120 A CA 1.575 53.904 52.037 0.486 0.000 0.628 120 A CB -0.397 18.859 19.000 0.427 0.000 0.814 120 A HN 0.500 nan 8.150 nan 0.000 0.444 121 R N -2.186 118.558 120.500 0.407 0.000 2.062 121 R HA -0.138 4.202 4.340 0.001 0.000 0.231 121 R C 2.177 178.539 176.300 0.103 0.000 1.136 121 R CA 1.639 57.875 56.100 0.226 0.000 0.948 121 R CB -0.688 29.741 30.300 0.215 0.000 0.845 121 R HN 0.656 nan 8.270 nan 0.000 0.430 122 Y N 1.773 122.107 120.300 0.057 0.000 2.114 122 Y HA -0.243 4.308 4.550 0.001 0.000 0.282 122 Y C 2.184 178.034 175.900 -0.083 0.000 1.165 122 Y CA 1.697 59.794 58.100 -0.006 0.000 1.148 122 Y CB -0.145 38.358 38.460 0.072 0.000 0.972 122 Y HN -0.032 nan 8.280 nan 0.000 0.504 123 I N -0.493 120.114 120.570 0.061 0.000 2.252 123 I HA -0.302 3.868 4.170 0.001 0.000 0.245 123 I C 2.660 178.633 176.117 -0.241 0.000 1.102 123 I CA 1.476 62.660 61.300 -0.192 0.000 1.385 123 I CB -0.468 37.271 38.000 -0.434 0.000 1.064 123 I HN 0.157 nan 8.210 nan 0.000 0.414 124 R N 1.118 121.565 120.500 -0.089 0.000 2.066 124 R HA -0.130 4.211 4.340 0.001 0.000 0.232 124 R C 2.415 178.601 176.300 -0.190 0.000 1.131 124 R CA 1.507 57.548 56.100 -0.097 0.000 0.955 124 R CB -0.225 29.867 30.300 -0.347 0.000 0.851 124 R HN 0.339 nan 8.270 nan 0.000 0.432 125 A N 0.495 123.172 122.820 -0.238 0.000 1.972 125 A HA -0.097 4.224 4.320 0.001 0.000 0.219 125 A C 2.217 179.605 177.584 -0.327 0.000 1.169 125 A CA 1.625 53.513 52.037 -0.247 0.000 0.635 125 A CB -0.518 18.337 19.000 -0.241 0.000 0.810 125 A HN 0.528 nan 8.150 nan 0.000 0.446 126 A N -0.128 122.396 122.820 -0.492 0.000 1.840 126 A HA 0.042 4.363 4.320 0.001 0.000 0.214 126 A C 2.092 179.440 177.584 -0.394 0.000 1.198 126 A CA 1.381 52.971 52.037 -0.746 0.000 0.608 126 A CB -0.604 17.771 19.000 -1.043 0.000 0.839 126 A HN 0.439 nan 8.150 nan 0.000 0.443 127 L N 0.555 121.624 121.223 -0.257 0.000 2.217 127 L HA -0.111 4.229 4.340 0.001 0.000 0.211 127 L C 2.841 179.673 176.870 -0.064 0.000 1.107 127 L CA 1.249 56.023 54.840 -0.109 0.000 0.783 127 L CB -0.441 41.595 42.059 -0.038 0.000 0.919 127 L HN 0.606 nan 8.230 nan 0.000 0.442 128 S N -0.335 115.313 115.700 -0.085 0.000 2.440 128 S HA -0.073 4.398 4.470 0.001 0.000 0.238 128 S C 0.958 175.529 174.600 -0.049 0.000 1.010 128 S CA 0.123 58.288 58.200 -0.059 0.000 0.972 128 S CB -0.518 62.633 63.200 -0.082 0.000 0.774 128 S HN 0.099 nan 8.310 nan 0.000 0.501 129 V N 3.745 123.622 119.914 -0.062 0.000 2.614 129 V HA 0.191 4.312 4.120 0.001 0.000 0.291 129 V C -0.971 175.118 176.094 -0.009 0.000 1.049 129 V CA -1.483 60.800 62.300 -0.029 0.000 1.038 129 V CB 0.875 32.691 31.823 -0.012 0.000 0.980 129 V HN 0.238 nan 8.190 nan 0.000 0.481 130 P HA -0.215 nan 4.420 nan 0.000 0.217 130 P C 1.374 178.684 177.300 0.016 0.000 1.162 130 P CA 2.167 65.270 63.100 0.005 0.000 0.901 130 P CB 0.147 31.850 31.700 0.005 0.000 0.793 131 Q N 0.080 119.896 119.800 0.027 0.000 2.466 131 Q HA 0.226 4.567 4.340 0.001 0.000 0.210 131 Q C 1.315 177.356 176.000 0.068 0.000 0.961 131 Q CA 0.653 56.482 55.803 0.043 0.000 0.953 131 Q CB -1.525 27.238 28.738 0.042 0.000 1.011 131 Q HN 0.357 nan 8.270 nan 0.000 0.516 132 G N 0.880 109.709 108.800 0.047 0.000 2.195 132 G HA2 0.288 4.248 3.960 0.001 0.000 0.264 132 G HA3 0.288 4.248 3.960 0.001 0.000 0.264 132 G C -0.092 174.847 174.900 0.065 0.000 1.148 132 G CA -0.138 44.981 45.100 0.031 0.000 1.023 132 G HN 0.452 nan 8.290 nan 0.000 0.429 133 R N 2.317 122.895 120.500 0.129 0.000 2.631 133 R HA 0.353 4.693 4.340 0.001 0.000 0.289 133 R C -1.110 175.327 176.300 0.228 0.000 1.303 133 R CA -0.470 55.743 56.100 0.189 0.000 0.989 133 R CB 1.777 32.199 30.300 0.203 0.000 1.208 133 R HN 0.376 nan 8.270 nan 0.000 0.461 134 V N 5.121 125.161 119.914 0.210 0.000 2.435 134 V HA 0.445 4.566 4.120 0.001 0.000 0.290 134 V C -0.526 175.734 176.094 0.277 0.000 1.030 134 V CA -0.839 61.578 62.300 0.195 0.000 0.881 134 V CB 1.629 33.483 31.823 0.050 0.000 0.983 134 V HN 0.527 nan 8.190 nan 0.000 0.445 135 L N 6.655 128.017 121.223 0.233 0.000 2.313 135 L HA 0.735 5.075 4.340 0.001 0.000 0.283 135 L C -0.676 176.309 176.870 0.192 0.000 1.013 135 L CA 0.082 55.064 54.840 0.237 0.000 0.816 135 L CB 1.754 43.911 42.059 0.164 0.000 1.236 135 L HN 0.413 nan 8.230 nan 0.000 0.419 136 V N 5.608 125.626 119.914 0.173 0.000 2.378 136 V HA 0.533 4.653 4.120 0.001 0.000 0.288 136 V C -0.620 175.561 176.094 0.145 0.000 1.016 136 V CA -0.410 61.944 62.300 0.090 0.000 0.840 136 V CB 1.001 32.843 31.823 0.032 0.000 0.994 136 V HN 1.038 nan 8.190 nan 0.000 0.431 137 H N 2.683 121.768 119.070 0.025 0.000 2.865 137 H HA 0.868 5.424 4.556 0.001 0.000 0.372 137 H C -0.026 175.314 175.328 0.021 0.000 1.173 137 H CA -0.435 55.642 56.048 0.048 0.000 1.147 137 H CB 1.632 31.438 29.762 0.074 0.000 1.805 137 H HN 0.709 nan 8.280 nan 0.000 0.553 138 C N 0.175 119.541 119.300 0.110 0.000 4.146 138 C HA 0.930 5.391 4.460 0.001 0.000 0.278 138 C C 1.856 176.962 174.990 0.192 0.000 3.879 138 C CA 0.159 59.214 59.018 0.062 0.000 1.763 138 C CB 0.748 28.517 27.740 0.048 0.000 4.540 138 C HN 0.993 nan 8.230 nan 0.000 0.520 139 A N -0.651 122.244 122.820 0.124 0.000 1.924 139 A HA 0.295 4.616 4.320 0.001 0.000 0.211 139 A C 1.860 179.520 177.584 0.128 0.000 1.198 139 A CA 1.204 53.316 52.037 0.125 0.000 0.657 139 A CB -0.339 18.708 19.000 0.078 0.000 0.852 139 A HN 0.702 nan 8.150 nan 0.000 0.454 140 M N -1.368 118.299 119.600 0.113 0.000 2.308 140 M HA 0.226 4.707 4.480 0.001 0.000 0.269 140 M C 1.190 177.564 176.300 0.123 0.000 1.040 140 M CA 0.482 55.849 55.300 0.111 0.000 1.024 140 M CB -0.210 32.439 32.600 0.081 0.000 1.465 140 M HN 0.751 nan 8.290 nan 0.000 0.517 141 G N 1.529 110.411 108.800 0.136 0.000 2.246 141 G HA2 -0.189 3.772 3.960 0.001 0.000 0.273 141 G HA3 -0.189 3.772 3.960 0.001 0.000 0.273 141 G C 0.553 175.526 174.900 0.122 0.000 1.055 141 G CA 0.596 45.782 45.100 0.143 0.000 0.851 141 G HN 0.640 nan 8.290 nan 0.000 0.500 142 V N -4.721 115.260 119.914 0.111 0.000 3.426 142 V HA 0.645 4.766 4.120 0.001 0.000 0.279 142 V C 1.316 177.479 176.094 0.116 0.000 1.544 142 V CA 1.731 64.093 62.300 0.104 0.000 1.017 142 V CB 0.576 32.451 31.823 0.086 0.000 0.821 142 V HN 0.866 nan 8.190 nan 0.000 0.432 143 S N 0.331 116.113 115.700 0.137 0.000 3.393 143 S HA 0.232 4.703 4.470 0.001 0.000 0.209 143 S C 1.891 176.677 174.600 0.309 0.000 0.897 143 S CA 0.722 59.040 58.200 0.197 0.000 0.825 143 S CB 0.315 63.596 63.200 0.135 0.000 0.898 143 S HN 0.383 nan 8.310 nan 0.000 0.615 144 R N 1.438 122.127 120.500 0.316 0.000 2.094 144 R HA -0.070 4.271 4.340 0.001 0.000 0.239 144 R C 2.646 179.027 176.300 0.135 0.000 1.137 144 R CA 2.514 58.813 56.100 0.333 0.000 0.943 144 R CB -0.413 30.016 30.300 0.214 0.000 0.850 144 R HN 0.636 nan 8.270 nan 0.000 0.433 145 S N -0.317 115.440 115.700 0.095 0.000 2.377 145 S HA 0.041 4.512 4.470 0.001 0.000 0.223 145 S C 2.196 176.828 174.600 0.052 0.000 1.030 145 S CA 0.552 58.778 58.200 0.044 0.000 0.970 145 S CB -0.316 62.914 63.200 0.051 0.000 0.830 145 S HN 0.377 nan 8.310 nan 0.000 0.473 146 A N 2.319 125.188 122.820 0.083 0.000 1.884 146 A HA -0.167 4.154 4.320 0.001 0.000 0.219 146 A C 2.426 180.030 177.584 0.035 0.000 1.197 146 A CA 2.569 54.651 52.037 0.075 0.000 0.637 146 A CB -1.997 17.063 19.000 0.100 0.000 0.827 146 A HN 0.544 nan 8.150 nan 0.000 0.450 147 T N 0.434 115.016 114.554 0.048 0.000 2.624 147 T HA -0.180 4.171 4.350 0.001 0.000 0.268 147 T C 1.793 176.394 174.700 -0.165 0.000 1.041 147 T CA 1.644 63.733 62.100 -0.018 0.000 1.159 147 T CB -0.462 68.429 68.868 0.039 0.000 0.863 147 T HN 0.377 nan 8.240 nan 0.000 0.434 148 L N 0.461 121.635 121.223 -0.083 0.000 2.083 148 L HA -0.089 4.252 4.340 0.001 0.000 0.209 148 L C 2.628 179.453 176.870 -0.075 0.000 1.083 148 L CA 0.943 55.727 54.840 -0.092 0.000 0.752 148 L CB -0.556 41.493 42.059 -0.016 0.000 0.899 148 L HN 0.185 nan 8.230 nan 0.000 0.433 149 V N -0.030 119.866 119.914 -0.031 0.000 2.323 149 V HA -0.240 3.880 4.120 0.001 0.000 0.244 149 V C 2.412 178.513 176.094 0.011 0.000 1.041 149 V CA 1.198 63.515 62.300 0.029 0.000 1.025 149 V CB -0.180 31.665 31.823 0.036 0.000 0.656 149 V HN 0.297 nan 8.190 nan 0.000 0.451 150 L N 0.307 121.486 121.223 -0.074 0.000 1.978 150 L HA -0.274 4.067 4.340 0.001 0.000 0.218 150 L C 2.820 179.549 176.870 -0.234 0.000 1.075 150 L CA 2.154 56.911 54.840 -0.139 0.000 0.767 150 L CB -1.241 40.740 42.059 -0.129 0.000 0.890 150 L HN 0.392 nan 8.230 nan 0.000 0.434 151 A N 0.104 122.691 122.820 -0.388 0.000 1.927 151 A HA -0.311 4.010 4.320 0.001 0.000 0.220 151 A C 2.185 179.612 177.584 -0.261 0.000 1.185 151 A CA 2.174 53.898 52.037 -0.521 0.000 0.639 151 A CB -1.025 17.325 19.000 -1.084 0.000 0.820 151 A HN 0.501 nan 8.150 nan 0.000 0.451 152 F N 0.504 120.309 119.950 -0.242 0.000 2.126 152 F HA -0.164 4.364 4.527 0.001 0.000 0.299 152 F C 1.826 177.527 175.800 -0.166 0.000 1.096 152 F CA 1.864 59.790 58.000 -0.123 0.000 1.255 152 F CB -0.348 38.595 39.000 -0.095 0.000 0.997 152 F HN 0.154 nan 8.300 nan 0.000 0.479 153 L N -0.390 120.503 121.223 -0.550 0.000 2.072 153 L HA -0.203 4.138 4.340 0.001 0.000 0.205 153 L C 2.578 179.122 176.870 -0.543 0.000 1.079 153 L CA 1.442 55.823 54.840 -0.765 0.000 0.752 153 L CB -0.613 41.126 42.059 -0.534 0.000 0.906 153 L HN 0.245 nan 8.230 nan 0.000 0.436 154 M N -0.424 118.950 119.600 -0.377 0.000 2.117 154 M HA -0.231 4.250 4.480 0.001 0.000 0.262 154 M C 2.227 178.346 176.300 -0.302 0.000 1.065 154 M CA 1.909 57.039 55.300 -0.283 0.000 1.114 154 M CB -0.326 32.138 32.600 -0.227 0.000 1.361 154 M HN 0.194 nan 8.290 nan 0.000 0.408 155 I N -2.080 118.272 120.570 -0.365 0.000 2.333 155 I HA -0.213 3.957 4.170 0.001 0.000 0.246 155 I C 1.363 177.141 176.117 -0.566 0.000 1.106 155 I CA 1.475 62.504 61.300 -0.452 0.000 1.411 155 I CB -0.162 37.533 38.000 -0.507 0.000 1.082 155 I HN 0.256 nan 8.210 nan 0.000 0.420 156 Y N -0.789 119.282 120.300 -0.382 0.000 2.500 156 Y HA 0.185 4.736 4.550 0.001 0.000 0.246 156 Y C 1.515 177.181 175.900 -0.390 0.000 1.146 156 Y CA -0.226 57.672 58.100 -0.337 0.000 1.230 156 Y CB 0.762 39.041 38.460 -0.301 0.000 1.214 156 Y HN -0.061 nan 8.280 nan 0.000 0.526 157 E N 0.165 120.131 120.200 -0.390 0.000 2.548 157 E HA 0.119 4.469 4.350 0.001 0.000 0.206 157 E C -0.304 176.180 176.600 -0.194 0.000 1.005 157 E CA -0.193 56.014 56.400 -0.322 0.000 0.951 157 E CB -0.225 29.091 29.700 -0.639 0.000 1.035 157 E HN 0.379 nan 8.360 nan 0.000 0.470 158 N N -0.074 118.522 118.700 -0.174 0.000 2.753 158 N HA -0.182 4.559 4.740 0.001 0.000 0.251 158 N C -0.287 175.153 175.510 -0.115 0.000 1.097 158 N CA 0.805 53.786 53.050 -0.115 0.000 0.786 158 N CB -0.726 37.729 38.487 -0.054 0.000 1.137 158 N HN 0.191 nan 8.380 nan 0.000 0.566 159 M N -0.403 119.098 119.600 -0.166 0.000 2.494 159 M HA 0.350 4.831 4.480 0.001 0.000 0.300 159 M C 1.189 177.415 176.300 -0.124 0.000 1.189 159 M CA -0.497 54.723 55.300 -0.135 0.000 0.982 159 M CB 0.985 33.486 32.600 -0.164 0.000 1.534 159 M HN 0.140 nan 8.290 nan 0.000 0.488 160 T N -1.507 112.994 114.554 -0.089 0.000 2.897 160 T HA 0.331 4.681 4.350 0.001 0.000 0.278 160 T C 0.746 175.402 174.700 -0.073 0.000 0.981 160 T CA -0.928 61.129 62.100 -0.073 0.000 0.973 160 T CB 1.142 69.982 68.868 -0.046 0.000 1.092 160 T HN 0.600 nan 8.240 nan 0.000 0.543 161 L N 1.274 122.464 121.223 -0.056 0.000 2.012 161 L HA -0.043 4.297 4.340 0.001 0.000 0.210 161 L C 2.534 179.385 176.870 -0.031 0.000 1.073 161 L CA 1.735 56.548 54.840 -0.045 0.000 0.748 161 L CB -0.974 41.072 42.059 -0.021 0.000 0.891 161 L HN 0.701 nan 8.230 nan 0.000 0.431 162 V N -0.415 119.487 119.914 -0.021 0.000 2.343 162 V HA -0.266 3.855 4.120 0.001 0.000 0.247 162 V C 2.460 178.547 176.094 -0.011 0.000 1.051 162 V CA 1.967 64.261 62.300 -0.009 0.000 1.036 162 V CB -0.765 31.055 31.823 -0.005 0.000 0.654 162 V HN 0.502 nan 8.190 nan 0.000 0.451 163 E N 0.554 120.741 120.200 -0.021 0.000 2.051 163 E HA -0.188 4.163 4.350 0.001 0.000 0.192 163 E C 2.373 178.959 176.600 -0.023 0.000 0.991 163 E CA 1.325 57.715 56.400 -0.018 0.000 0.799 163 E CB -0.384 29.298 29.700 -0.031 0.000 0.748 163 E HN 0.596 nan 8.360 nan 0.000 0.449 164 A N 1.574 124.360 122.820 -0.056 0.000 1.851 164 A HA -0.216 4.104 4.320 0.001 0.000 0.216 164 A C 2.239 179.810 177.584 -0.022 0.000 1.195 164 A CA 1.393 53.385 52.037 -0.074 0.000 0.622 164 A CB -0.803 18.133 19.000 -0.108 0.000 0.831 164 A HN 0.147 nan 8.150 nan 0.000 0.444 165 I N -0.412 120.152 120.570 -0.010 0.000 2.151 165 I HA -0.372 3.799 4.170 0.001 0.000 0.243 165 I C 2.804 178.935 176.117 0.024 0.000 1.080 165 I CA 2.084 63.392 61.300 0.013 0.000 1.339 165 I CB -0.641 37.369 38.000 0.016 0.000 1.039 165 I HN 0.496 nan 8.210 nan 0.000 0.409 166 Q N -0.020 119.791 119.800 0.020 0.000 2.123 166 Q HA -0.102 4.239 4.340 0.001 0.000 0.199 166 Q C 2.118 178.143 176.000 0.041 0.000 0.966 166 Q CA 1.759 57.574 55.803 0.020 0.000 0.845 166 Q CB -0.407 28.339 28.738 0.012 0.000 0.907 166 Q HN 0.451 nan 8.270 nan 0.000 0.439 167 T N 0.953 115.548 114.554 0.069 0.000 2.570 167 T HA -0.188 4.163 4.350 0.001 0.000 0.266 167 T C 2.051 176.858 174.700 0.178 0.000 1.071 167 T CA 1.802 63.988 62.100 0.143 0.000 1.172 167 T CB -0.469 68.499 68.868 0.166 0.000 0.864 167 T HN 0.068 nan 8.240 nan 0.000 0.421 168 V N 2.454 122.451 119.914 0.138 0.000 2.307 168 V HA -0.159 3.961 4.120 0.001 0.000 0.245 168 V C 2.631 178.796 176.094 0.118 0.000 1.045 168 V CA 1.959 64.350 62.300 0.152 0.000 1.024 168 V CB -0.890 30.992 31.823 0.099 0.000 0.651 168 V HN 0.630 nan 8.190 nan 0.000 0.449 169 Q N 0.692 120.530 119.800 0.063 0.000 2.541 169 Q HA -0.024 4.317 4.340 0.001 0.000 0.215 169 Q C 1.637 177.625 176.000 -0.021 0.000 0.977 169 Q CA 1.290 57.112 55.803 0.032 0.000 0.934 169 Q CB -0.126 28.626 28.738 0.023 0.000 0.988 169 Q HN 0.589 nan 8.270 nan 0.000 0.521 170 A N 0.019 122.792 122.820 -0.079 0.000 2.220 170 A HA 0.047 4.368 4.320 0.001 0.000 0.211 170 A C 0.815 178.105 177.584 -0.490 0.000 1.176 170 A CA 0.083 51.958 52.037 -0.270 0.000 0.834 170 A CB 0.034 18.839 19.000 -0.325 0.000 0.868 170 A HN 0.512 nan 8.150 nan 0.000 0.488 171 H N -1.060 118.034 119.070 0.040 0.000 2.785 171 H HA 0.348 4.905 4.556 0.001 0.000 0.268 171 H C -0.117 175.240 175.328 0.049 0.000 1.153 171 H CA 0.150 56.222 56.048 0.040 0.000 1.111 171 H CB 0.431 30.216 29.762 0.038 0.000 1.633 171 H HN 0.491 nan 8.280 nan 0.000 0.576 172 R N 1.350 121.915 120.500 0.109 0.000 4.167 172 R HA 0.028 4.368 4.340 0.001 0.000 0.253 172 R C -1.616 174.725 176.300 0.067 0.000 1.057 172 R CA -0.562 55.595 56.100 0.095 0.000 1.305 172 R CB 0.828 31.202 30.300 0.123 0.000 1.245 172 R HN -0.018 nan 8.270 nan 0.000 0.550 173 N N 4.784 123.516 118.700 0.053 0.000 2.412 173 N HA 0.136 4.877 4.740 0.001 0.000 0.258 173 N C 0.047 175.597 175.510 0.067 0.000 1.236 173 N CA 0.801 53.882 53.050 0.051 0.000 0.882 173 N CB 0.478 38.992 38.487 0.046 0.000 1.066 173 N HN 0.482 nan 8.380 nan 0.000 0.465 174 I N -1.988 118.624 120.570 0.070 0.000 2.865 174 I HA 0.590 4.760 4.170 0.001 0.000 0.302 174 I C -0.801 175.367 176.117 0.085 0.000 1.140 174 I CA -0.894 60.455 61.300 0.081 0.000 1.021 174 I CB 2.325 40.373 38.000 0.081 0.000 1.233 174 I HN 0.370 nan 8.210 nan 0.000 0.427 175 C N 4.997 124.352 119.300 0.093 0.000 3.175 175 C HA 0.434 4.895 4.460 0.001 0.000 0.352 175 C C -2.760 172.290 174.990 0.100 0.000 0.938 175 C CA -0.711 58.362 59.018 0.092 0.000 1.236 175 C CB -0.069 27.723 27.740 0.087 0.000 1.623 175 C HN 0.736 nan 8.230 nan 0.000 0.597 176 P HA 0.116 nan 4.420 nan 0.000 0.268 176 P C -0.304 177.067 177.300 0.119 0.000 1.208 176 P CA 0.454 63.679 63.100 0.208 0.000 0.777 176 P CB 0.552 32.409 31.700 0.262 0.000 0.875 177 N N -0.707 118.001 118.700 0.013 0.000 2.444 177 N HA 0.042 4.782 4.740 0.001 0.000 0.255 177 N C 1.116 176.609 175.510 -0.029 0.000 1.255 177 N CA -0.110 52.867 53.050 -0.122 0.000 0.933 177 N CB -0.067 38.201 38.487 -0.364 0.000 1.143 177 N HN 0.306 nan 8.380 nan 0.000 0.453 178 S N 0.095 115.763 115.700 -0.054 0.000 2.400 178 S HA -0.227 4.243 4.470 0.001 0.000 0.234 178 S C 1.794 176.381 174.600 -0.020 0.000 1.049 178 S CA 1.155 59.338 58.200 -0.030 0.000 1.039 178 S CB -1.430 61.734 63.200 -0.060 0.000 0.856 178 S HN 0.806 nan 8.310 nan 0.000 0.465 179 G N -0.323 108.434 108.800 -0.071 0.000 2.494 179 G HA2 0.112 4.073 3.960 0.001 0.000 0.216 179 G HA3 0.112 4.073 3.960 0.001 0.000 0.216 179 G C 1.018 176.028 174.900 0.183 0.000 1.140 179 G CA 0.220 45.290 45.100 -0.050 0.000 0.801 179 G HN 0.469 nan 8.290 nan 0.000 0.536 180 F N 1.016 120.968 119.950 0.004 0.000 2.293 180 F HA 0.170 4.698 4.527 0.001 0.000 0.300 180 F C 2.471 178.336 175.800 0.107 0.000 1.086 180 F CA -0.046 58.003 58.000 0.082 0.000 1.375 180 F CB -0.538 38.530 39.000 0.113 0.000 1.045 180 F HN 0.058 nan 8.300 nan 0.000 0.516 181 L N -0.293 121.075 121.223 0.242 0.000 1.988 181 L HA -0.214 4.127 4.340 0.001 0.000 0.207 181 L C 2.984 179.924 176.870 0.116 0.000 1.071 181 L CA 1.772 56.702 54.840 0.150 0.000 0.744 181 L CB -1.095 41.022 42.059 0.097 0.000 0.893 181 L HN 0.015 nan 8.230 nan 0.000 0.433 182 R N 0.093 120.640 120.500 0.078 0.000 2.170 182 R HA -0.233 4.107 4.340 0.001 0.000 0.242 182 R C 1.904 178.233 176.300 0.048 0.000 1.145 182 R CA 2.037 58.163 56.100 0.043 0.000 0.984 182 R CB -1.443 28.861 30.300 0.006 0.000 0.869 182 R HN 0.542 nan 8.270 nan 0.000 0.455 183 Q N -0.535 119.308 119.800 0.072 0.000 2.172 183 Q HA 0.132 4.473 4.340 0.001 0.000 0.200 183 Q C 2.258 178.365 176.000 0.178 0.000 0.964 183 Q CA 1.268 57.093 55.803 0.035 0.000 0.855 183 Q CB -0.002 28.704 28.738 -0.053 0.000 0.918 183 Q HN 0.598 nan 8.270 nan 0.000 0.444 184 L N -0.050 121.318 121.223 0.242 0.000 2.095 184 L HA -0.161 4.179 4.340 0.001 0.000 0.204 184 L C 2.311 179.247 176.870 0.110 0.000 1.080 184 L CA 0.912 55.891 54.840 0.232 0.000 0.759 184 L CB -0.181 41.963 42.059 0.141 0.000 0.914 184 L HN 0.269 nan 8.230 nan 0.000 0.439 185 Q N -0.623 119.223 119.800 0.077 0.000 2.112 185 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 185 Q C 2.251 178.271 176.000 0.033 0.000 0.987 185 Q CA 1.700 57.528 55.803 0.041 0.000 0.858 185 Q CB -0.249 28.508 28.738 0.032 0.000 0.905 185 Q HN 0.335 nan 8.270 nan 0.000 0.420 186 V N 0.855 120.794 119.914 0.041 0.000 2.392 186 V HA -0.248 3.873 4.120 0.001 0.000 0.249 186 V C 2.070 178.183 176.094 0.031 0.000 1.059 186 V CA 1.599 63.913 62.300 0.023 0.000 1.051 186 V CB -0.398 31.429 31.823 0.005 0.000 0.658 186 V HN 0.329 nan 8.190 nan 0.000 0.455 187 L N 0.211 121.478 121.223 0.074 0.000 2.127 187 L HA -0.011 4.330 4.340 0.001 0.000 0.203 187 L C 2.158 179.034 176.870 0.010 0.000 1.080 187 L CA 2.115 56.996 54.840 0.068 0.000 0.768 187 L CB -0.698 41.460 42.059 0.164 0.000 0.924 187 L HN 0.341 nan 8.230 nan 0.000 0.444 188 D N -0.234 120.169 120.400 0.006 0.000 2.170 188 D HA -0.262 4.379 4.640 0.001 0.000 0.193 188 D C 1.704 177.991 176.300 -0.022 0.000 1.004 188 D CA 1.797 55.785 54.000 -0.021 0.000 0.860 188 D CB -0.030 40.763 40.800 -0.011 0.000 0.931 188 D HN 0.414 nan 8.370 nan 0.000 0.448 189 N N -0.503 118.191 118.700 -0.010 0.000 2.278 189 N HA 0.026 4.767 4.740 0.001 0.000 0.181 189 N C 1.881 177.382 175.510 -0.016 0.000 1.023 189 N CA 0.295 53.338 53.050 -0.011 0.000 0.862 189 N CB -0.186 38.298 38.487 -0.005 0.000 1.003 189 N HN 0.164 nan 8.380 nan 0.000 0.431 190 R N 0.898 121.390 120.500 -0.013 0.000 2.139 190 R HA -0.009 4.331 4.340 0.001 0.000 0.243 190 R C 1.285 177.567 176.300 -0.029 0.000 1.145 190 R CA 0.720 56.809 56.100 -0.019 0.000 0.976 190 R CB -0.316 29.975 30.300 -0.015 0.000 0.866 190 R HN 0.278 nan 8.270 nan 0.000 0.449 191 L N 0.290 121.492 121.223 -0.036 0.000 2.653 191 L HA 0.163 4.503 4.340 0.001 0.000 0.232 191 L C 1.264 178.107 176.870 -0.046 0.000 1.169 191 L CA -0.479 54.329 54.840 -0.052 0.000 0.951 191 L CB -0.083 41.930 42.059 -0.077 0.000 1.181 191 L HN 0.084 nan 8.230 nan 0.000 0.460 192 G N 0.000 108.780 108.800 -0.034 0.000 5.446 192 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 192 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 192 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 192 G HN 0.000 nan 8.290 nan 0.000 0.925