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 2x3o_1_A DATA FIRST_RESID 36 DATA SEQUENCE DSASQAEQFL KLVHADKLTV PVYAQVQQXL AQRFAQAKAP ESKKAVLERY DATA SEQUENCE QAKANAELDR AIGWDKIKPE LIKLYTTNFT ESELKDLNAF YQSPLGKKVL DATA SEQUENCE EKXPRLTAES AQLTQAKLQG AVEPVNKLXA DXDKE 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.319 176.300 0.032 0.000 2.045 36 D CA 0.000 54.016 54.000 0.026 0.000 0.868 36 D CB 0.000 40.814 40.800 0.023 0.000 0.688 37 S N 0.909 116.631 115.700 0.037 0.000 2.428 37 S HA 0.208 4.679 4.470 0.002 0.000 0.230 37 S C 2.157 176.790 174.600 0.055 0.000 1.014 37 S CA 1.355 59.582 58.200 0.045 0.000 0.957 37 S CB -0.295 62.935 63.200 0.051 0.000 0.784 37 S HN 0.484 nan 8.310 nan 0.000 0.499 38 A N 2.240 125.092 122.820 0.054 0.000 2.024 38 A HA -0.051 4.270 4.320 0.002 0.000 0.220 38 A C 2.446 180.064 177.584 0.057 0.000 1.164 38 A CA 1.884 53.958 52.037 0.061 0.000 0.643 38 A CB -1.095 17.933 19.000 0.048 0.000 0.806 38 A HN 0.859 nan 8.150 nan 0.000 0.451 39 S N -1.502 114.225 115.700 0.046 0.000 2.527 39 S HA -0.055 4.417 4.470 0.002 0.000 0.222 39 S C 1.717 176.346 174.600 0.049 0.000 0.985 39 S CA 0.705 58.931 58.200 0.044 0.000 0.921 39 S CB -0.140 63.080 63.200 0.033 0.000 0.772 39 S HN 0.546 nan 8.310 nan 0.000 0.529 40 Q N 1.488 121.318 119.800 0.050 0.000 2.096 40 Q HA 0.233 4.575 4.340 0.002 0.000 0.197 40 Q C 2.560 178.600 176.000 0.067 0.000 0.964 40 Q CA 1.514 57.347 55.803 0.049 0.000 0.838 40 Q CB -0.888 27.872 28.738 0.036 0.000 0.906 40 Q HN 0.700 nan 8.270 nan 0.000 0.444 41 A N 1.283 124.152 122.820 0.081 0.000 1.972 41 A HA -0.192 4.129 4.320 0.002 0.000 0.219 41 A C 1.988 179.656 177.584 0.141 0.000 1.169 41 A CA 1.245 53.354 52.037 0.119 0.000 0.635 41 A CB -0.351 18.747 19.000 0.164 0.000 0.810 41 A HN 0.335 nan 8.150 nan 0.000 0.446 42 E N -0.691 119.575 120.200 0.110 0.000 2.005 42 E HA -0.248 4.103 4.350 0.002 0.000 0.198 42 E C 2.225 178.874 176.600 0.082 0.000 1.010 42 E CA 1.305 57.769 56.400 0.106 0.000 0.825 42 E CB -0.267 29.481 29.700 0.081 0.000 0.769 42 E HN 0.490 nan 8.360 nan 0.000 0.456 43 Q N 0.120 119.956 119.800 0.060 0.000 2.084 43 Q HA -0.261 4.081 4.340 0.002 0.000 0.215 43 Q C 2.016 178.022 176.000 0.010 0.000 1.020 43 Q CA 1.803 57.625 55.803 0.031 0.000 0.887 43 Q CB -0.865 27.901 28.738 0.046 0.000 0.975 43 Q HN 0.349 nan 8.270 nan 0.000 0.413 44 F N 0.494 120.370 119.950 -0.123 0.000 2.063 44 F HA -0.284 4.244 4.527 0.002 0.000 0.298 44 F C 2.235 177.879 175.800 -0.261 0.000 1.109 44 F CA 1.612 59.479 58.000 -0.223 0.000 1.212 44 F CB -0.233 38.570 39.000 -0.328 0.000 0.973 44 F HN 0.058 nan 8.300 nan 0.000 0.480 45 L N 0.116 121.209 121.223 -0.217 0.000 2.093 45 L HA -0.212 4.129 4.340 0.002 0.000 0.208 45 L C 2.460 179.156 176.870 -0.291 0.000 1.085 45 L CA 1.617 56.311 54.840 -0.243 0.000 0.755 45 L CB -0.735 41.407 42.059 0.139 0.000 0.904 45 L HN 0.156 nan 8.230 nan 0.000 0.435 46 K N 0.907 121.189 120.400 -0.196 0.000 1.978 46 K HA -0.198 4.123 4.320 0.002 0.000 0.214 46 K C 2.161 178.463 176.600 -0.496 0.000 1.049 46 K CA 1.536 57.665 56.287 -0.263 0.000 0.939 46 K CB -0.254 32.167 32.500 -0.130 0.000 0.721 46 K HN 0.130 nan 8.250 nan 0.000 0.441 47 L N 1.035 121.997 121.223 -0.435 0.000 2.051 47 L HA -0.197 4.144 4.340 0.002 0.000 0.214 47 L C 2.220 178.674 176.870 -0.693 0.000 1.076 47 L CA 1.519 56.068 54.840 -0.486 0.000 0.758 47 L CB -0.474 41.426 42.059 -0.264 0.000 0.890 47 L HN 0.293 nan 8.230 nan 0.000 0.433 48 V N -5.125 114.323 119.914 -0.777 0.000 3.649 48 V HA 0.067 4.188 4.120 0.002 0.000 0.275 48 V C 0.488 176.334 176.094 -0.414 0.000 1.281 48 V CA -0.205 61.677 62.300 -0.696 0.000 1.143 48 V CB -0.798 30.437 31.823 -0.979 0.000 0.892 48 V HN 0.495 nan 8.190 nan 0.000 0.441 49 H N -0.434 118.416 119.070 -0.366 0.000 2.819 49 H HA -0.178 4.380 4.556 0.002 0.000 0.323 49 H C 1.549 176.655 175.328 -0.370 0.000 1.243 49 H CA 0.700 56.544 56.048 -0.339 0.000 1.163 49 H CB -1.438 28.171 29.762 -0.254 0.000 1.493 49 H HN 0.690 nan 8.280 nan 0.000 0.434 50 A N 0.784 123.380 122.820 -0.373 0.000 2.015 50 A HA -0.181 4.140 4.320 0.002 0.000 0.219 50 A C 2.154 179.474 177.584 -0.440 0.000 1.163 50 A CA 1.582 53.439 52.037 -0.301 0.000 0.646 50 A CB -0.077 18.837 19.000 -0.143 0.000 0.806 50 A HN 0.579 nan 8.150 nan 0.000 0.448 51 D N -0.140 119.713 120.400 -0.912 0.000 2.264 51 D HA -0.136 4.505 4.640 0.002 0.000 0.208 51 D C 1.145 177.208 176.300 -0.395 0.000 0.966 51 D CA 0.898 54.300 54.000 -0.997 0.000 0.864 51 D CB -0.314 39.588 40.800 -1.497 0.000 0.933 51 D HN 0.172 nan 8.370 nan 0.000 0.499 52 K N 0.155 120.383 120.400 -0.287 0.000 2.525 52 K HA 0.143 4.464 4.320 0.002 0.000 0.192 52 K C 1.943 178.490 176.600 -0.088 0.000 1.029 52 K CA -0.080 56.105 56.287 -0.170 0.000 1.029 52 K CB -0.265 32.143 32.500 -0.152 0.000 0.814 52 K HN 0.337 nan 8.250 nan 0.000 0.503 53 L N 0.987 122.175 121.223 -0.058 0.000 2.141 53 L HA -0.151 4.190 4.340 0.002 0.000 0.209 53 L C 2.153 179.059 176.870 0.061 0.000 1.094 53 L CA 1.637 56.486 54.840 0.014 0.000 0.763 53 L CB -0.643 41.448 42.059 0.053 0.000 0.908 53 L HN 0.261 nan 8.230 nan 0.000 0.437 54 T N -4.343 110.269 114.554 0.097 0.000 3.023 54 T HA -0.051 4.300 4.350 0.002 0.000 0.266 54 T C 1.812 176.636 174.700 0.208 0.000 1.093 54 T CA 0.532 62.751 62.100 0.198 0.000 1.129 54 T CB -0.468 68.612 68.868 0.352 0.000 0.899 54 T HN 0.048 nan 8.240 nan 0.000 0.491 55 V N 3.068 123.019 119.914 0.062 0.000 2.252 55 V HA -0.199 3.922 4.120 0.002 0.000 0.255 55 V C -0.013 176.138 176.094 0.096 0.000 1.071 55 V CA 2.392 64.711 62.300 0.032 0.000 1.050 55 V CB -1.791 30.006 31.823 -0.044 0.000 0.654 55 V HN 0.440 nan 8.190 nan 0.000 0.448 56 P HA -0.081 nan 4.420 nan 0.000 0.219 56 P C 1.798 179.148 177.300 0.084 0.000 1.146 56 P CA 1.058 64.197 63.100 0.065 0.000 0.808 56 P CB 0.034 31.763 31.700 0.047 0.000 0.779 57 V N -2.180 117.805 119.914 0.118 0.000 2.500 57 V HA -0.168 3.953 4.120 0.002 0.000 0.243 57 V C 1.984 178.118 176.094 0.067 0.000 1.039 57 V CA 1.215 63.559 62.300 0.074 0.000 1.053 57 V CB -1.015 30.835 31.823 0.046 0.000 0.695 57 V HN 0.003 nan 8.190 nan 0.000 0.463 58 Y N 0.644 120.953 120.300 0.016 0.000 2.151 58 Y HA -0.316 4.235 4.550 0.001 0.000 0.284 58 Y C 2.466 178.371 175.900 0.008 0.000 1.166 58 Y CA 1.908 60.016 58.100 0.014 0.000 1.163 58 Y CB -0.448 38.019 38.460 0.011 0.000 0.974 58 Y HN 0.280 nan 8.280 nan 0.000 0.511 59 A N -0.477 122.445 122.820 0.169 0.000 2.016 59 A HA -0.196 4.126 4.320 0.002 0.000 0.217 59 A C 2.131 179.750 177.584 0.057 0.000 1.162 59 A CA 1.361 53.453 52.037 0.093 0.000 0.662 59 A CB -0.627 18.411 19.000 0.064 0.000 0.812 59 A HN 0.590 nan 8.150 nan 0.000 0.450 60 Q N -0.510 119.319 119.800 0.049 0.000 2.172 60 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 60 Q C 1.697 177.706 176.000 0.016 0.000 0.964 60 Q CA 1.605 57.425 55.803 0.027 0.000 0.855 60 Q CB -0.181 28.570 28.738 0.022 0.000 0.918 60 Q HN 0.316 nan 8.270 nan 0.000 0.444 61 V N 0.607 120.526 119.914 0.007 0.000 2.871 61 V HA -0.158 3.963 4.120 0.002 0.000 0.256 61 V C 1.984 178.087 176.094 0.015 0.000 1.082 61 V CA 1.192 63.488 62.300 -0.006 0.000 1.105 61 V CB 0.057 31.849 31.823 -0.052 0.000 0.713 61 V HN 0.420 nan 8.190 nan 0.000 0.473 62 Q N 0.003 119.823 119.800 0.033 0.000 1.990 62 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 62 Q C 1.534 177.547 176.000 0.023 0.000 0.980 62 Q CA 1.050 56.872 55.803 0.033 0.000 0.832 62 Q CB -0.499 28.264 28.738 0.041 0.000 0.897 62 Q HN 0.704 nan 8.270 nan 0.000 0.427 66 A N 0.035 122.881 122.820 0.044 0.000 2.009 66 A HA -0.346 3.975 4.320 0.002 0.000 0.222 66 A C 2.014 179.675 177.584 0.128 0.000 1.175 66 A CA 2.739 54.816 52.037 0.068 0.000 0.651 66 A CB -0.501 18.515 19.000 0.026 0.000 0.815 66 A HN 0.563 nan 8.150 nan 0.000 0.459 67 Q N -0.084 119.765 119.800 0.082 0.000 1.967 67 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 67 Q C 2.080 178.125 176.000 0.076 0.000 0.985 67 Q CA 1.842 57.685 55.803 0.067 0.000 0.839 67 Q CB -0.377 28.384 28.738 0.039 0.000 0.906 67 Q HN 0.561 nan 8.270 nan 0.000 0.423 68 R N -0.601 119.939 120.500 0.067 0.000 2.341 68 R HA -0.096 4.245 4.340 0.002 0.000 0.213 68 R C 1.930 178.283 176.300 0.088 0.000 1.082 68 R CA 0.844 56.973 56.100 0.049 0.000 1.017 68 R CB -0.355 29.954 30.300 0.015 0.000 0.860 68 R HN 0.364 nan 8.270 nan 0.000 0.473 69 F N 0.379 120.315 119.950 -0.023 0.000 2.243 69 F HA 0.067 4.595 4.527 0.000 0.000 0.287 69 F C 2.259 178.054 175.800 -0.009 0.000 1.067 69 F CA 0.992 58.983 58.000 -0.015 0.000 1.304 69 F CB -0.174 38.826 39.000 0.001 0.000 1.087 69 F HN -0.066 nan 8.300 nan 0.000 0.513 70 A N 0.068 122.994 122.820 0.178 0.000 2.019 70 A HA -0.187 4.135 4.320 0.002 0.000 0.219 70 A C 2.107 179.674 177.584 -0.028 0.000 1.164 70 A CA 1.596 53.668 52.037 0.057 0.000 0.644 70 A CB -0.848 18.219 19.000 0.112 0.000 0.805 70 A HN 0.600 nan 8.150 nan 0.000 0.449 71 Q N -0.296 119.497 119.800 -0.012 0.000 2.002 71 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 71 Q C 1.540 177.496 176.000 -0.072 0.000 0.988 71 Q CA 1.146 56.930 55.803 -0.032 0.000 0.843 71 Q CB -0.349 28.379 28.738 -0.017 0.000 0.908 71 Q HN 0.709 nan 8.270 nan 0.000 0.420 72 A N 0.969 123.722 122.820 -0.112 0.000 2.275 72 A HA 0.227 4.548 4.320 0.002 0.000 0.282 72 A C -0.157 177.306 177.584 -0.201 0.000 1.275 72 A CA -0.495 51.458 52.037 -0.140 0.000 0.842 72 A CB 0.072 18.988 19.000 -0.139 0.000 1.280 72 A HN 0.119 nan 8.150 nan 0.000 0.508 73 K N -0.414 119.875 120.400 -0.185 0.000 2.511 73 K HA 0.159 4.481 4.320 0.002 0.000 0.277 73 K C 0.138 176.526 176.600 -0.352 0.000 1.025 73 K CA 1.314 57.482 56.287 -0.198 0.000 1.112 73 K CB -0.017 32.396 32.500 -0.145 0.000 0.859 73 K HN 0.738 nan 8.250 nan 0.000 0.485 74 A N 6.610 129.249 122.820 -0.302 0.000 3.159 74 A HA 0.299 4.620 4.320 0.002 0.000 0.301 74 A C -2.230 175.251 177.584 -0.172 0.000 1.271 74 A CA -1.218 50.572 52.037 -0.412 0.000 0.998 74 A CB -0.459 18.401 19.000 -0.233 0.000 1.101 74 A HN 0.628 nan 8.150 nan 0.000 0.610 75 P HA 0.178 nan 4.420 nan 0.000 0.276 75 P C 0.577 177.951 177.300 0.123 0.000 1.264 75 P CA -0.003 63.101 63.100 0.007 0.000 0.769 75 P CB 0.819 32.519 31.700 0.001 0.000 0.840 76 E N 1.489 121.767 120.200 0.130 0.000 2.209 76 E HA -0.166 4.185 4.350 0.002 0.000 0.196 76 E C 1.505 178.183 176.600 0.131 0.000 0.993 76 E CA 1.496 57.995 56.400 0.165 0.000 0.819 76 E CB -0.064 29.699 29.700 0.105 0.000 0.745 76 E HN 0.544 nan 8.360 nan 0.000 0.477 77 S N 0.761 116.518 115.700 0.095 0.000 2.488 77 S HA -0.137 4.334 4.470 0.002 0.000 0.246 77 S C 1.227 175.885 174.600 0.096 0.000 0.992 77 S CA 0.949 59.194 58.200 0.074 0.000 0.963 77 S CB -0.153 63.079 63.200 0.053 0.000 0.754 77 S HN 0.159 nan 8.310 nan 0.000 0.519 78 K N 0.326 120.821 120.400 0.159 0.000 2.726 78 K HA 0.312 4.633 4.320 0.002 0.000 0.209 78 K C 0.762 177.520 176.600 0.262 0.000 1.082 78 K CA -0.256 56.156 56.287 0.208 0.000 1.081 78 K CB 0.371 33.006 32.500 0.224 0.000 0.830 78 K HN 0.206 nan 8.250 nan 0.000 0.470 79 K N 1.076 121.552 120.400 0.128 0.000 2.148 79 K HA -0.046 4.276 4.320 0.002 0.000 0.204 79 K C 1.945 178.495 176.600 -0.083 0.000 1.050 79 K CA 1.069 57.323 56.287 -0.056 0.000 0.942 79 K CB 0.056 32.536 32.500 -0.033 0.000 0.724 79 K HN 0.205 nan 8.250 nan 0.000 0.446 80 A N 0.691 123.511 122.820 0.000 0.000 2.121 80 A HA -0.095 4.226 4.320 0.002 0.000 0.218 80 A C 2.089 179.684 177.584 0.017 0.000 1.154 80 A CA 1.431 53.467 52.037 -0.002 0.000 0.679 80 A CB -0.492 18.516 19.000 0.013 0.000 0.795 80 A HN 0.249 nan 8.150 nan 0.000 0.458 81 V N -1.611 118.350 119.914 0.079 0.000 2.599 81 V HA -0.046 4.075 4.120 0.002 0.000 0.245 81 V C 2.061 178.266 176.094 0.185 0.000 1.046 81 V CA 1.720 64.125 62.300 0.174 0.000 1.065 81 V CB -0.382 31.610 31.823 0.282 0.000 0.703 81 V HN 0.326 nan 8.190 nan 0.000 0.464 82 L N 1.316 122.509 121.223 -0.049 0.000 2.046 82 L HA -0.106 4.235 4.340 0.002 0.000 0.208 82 L C 2.530 179.350 176.870 -0.083 0.000 1.077 82 L CA 2.439 57.152 54.840 -0.210 0.000 0.747 82 L CB -0.829 40.751 42.059 -0.798 0.000 0.896 82 L HN 0.490 nan 8.230 nan 0.000 0.432 83 E N -0.896 119.246 120.200 -0.095 0.000 2.072 83 E HA -0.230 4.121 4.350 0.002 0.000 0.191 83 E C 2.332 178.904 176.600 -0.046 0.000 0.985 83 E CA 1.061 57.423 56.400 -0.063 0.000 0.801 83 E CB -0.152 29.511 29.700 -0.063 0.000 0.750 83 E HN 0.458 nan 8.360 nan 0.000 0.452 84 R N -0.124 120.336 120.500 -0.066 0.000 2.081 84 R HA -0.127 4.215 4.340 0.002 0.000 0.235 84 R C 1.911 178.081 176.300 -0.217 0.000 1.131 84 R CA 1.338 57.338 56.100 -0.167 0.000 0.960 84 R CB -0.139 30.000 30.300 -0.270 0.000 0.856 84 R HN 0.259 nan 8.270 nan 0.000 0.436 85 Y N 0.019 120.313 120.300 -0.010 0.000 2.516 85 Y HA -0.047 4.504 4.550 0.002 0.000 0.291 85 Y C 2.095 177.991 175.900 -0.007 0.000 1.131 85 Y CA 0.725 58.824 58.100 -0.001 0.000 1.281 85 Y CB 0.186 38.653 38.460 0.012 0.000 1.013 85 Y HN 0.090 nan 8.280 nan 0.000 0.554 86 Q N -0.820 119.036 119.800 0.093 0.000 2.389 86 Q HA 0.019 4.360 4.340 0.002 0.000 0.204 86 Q C 2.218 178.240 176.000 0.037 0.000 0.944 86 Q CA 0.681 56.515 55.803 0.052 0.000 0.908 86 Q CB 0.110 28.858 28.738 0.017 0.000 1.002 86 Q HN 0.500 nan 8.270 nan 0.000 0.493 87 A N 0.820 123.646 122.820 0.010 0.000 1.984 87 A HA -0.061 4.260 4.320 0.002 0.000 0.214 87 A C 1.770 179.362 177.584 0.013 0.000 1.173 87 A CA 0.744 52.785 52.037 0.006 0.000 0.673 87 A CB 0.077 19.064 19.000 -0.021 0.000 0.830 87 A HN 0.076 nan 8.150 nan 0.000 0.453 88 K N 0.022 120.421 120.400 -0.002 0.000 2.167 88 K HA 0.114 4.435 4.320 0.002 0.000 0.203 88 K C 2.223 178.844 176.600 0.035 0.000 1.052 88 K CA 0.864 57.154 56.287 0.004 0.000 0.956 88 K CB -0.213 32.273 32.500 -0.023 0.000 0.735 88 K HN 0.397 nan 8.250 nan 0.000 0.451 89 A N 1.876 124.726 122.820 0.050 0.000 1.877 89 A HA -0.242 4.079 4.320 0.002 0.000 0.216 89 A C 1.778 179.377 177.584 0.024 0.000 1.186 89 A CA 1.896 53.953 52.037 0.034 0.000 0.620 89 A CB -0.730 18.291 19.000 0.036 0.000 0.822 89 A HN 0.225 nan 8.150 nan 0.000 0.443 90 N N 0.416 119.161 118.700 0.076 0.000 2.027 90 N HA -0.231 4.511 4.740 0.002 0.000 0.200 90 N C 1.790 177.388 175.510 0.148 0.000 1.042 90 N CA 2.289 55.440 53.050 0.168 0.000 0.871 90 N CB -0.583 38.006 38.487 0.170 0.000 1.063 90 N HN 0.476 nan 8.380 nan 0.000 0.438 91 A N -0.106 122.767 122.820 0.090 0.000 2.076 91 A HA -0.171 4.150 4.320 0.002 0.000 0.220 91 A C 2.125 179.741 177.584 0.054 0.000 1.160 91 A CA 1.731 53.810 52.037 0.070 0.000 0.653 91 A CB -0.465 18.560 19.000 0.041 0.000 0.801 91 A HN 0.324 nan 8.150 nan 0.000 0.455 92 E N -0.103 120.117 120.200 0.034 0.000 2.076 92 E HA 0.013 4.364 4.350 0.002 0.000 0.190 92 E C 1.879 178.474 176.600 -0.009 0.000 0.979 92 E CA 0.769 57.175 56.400 0.010 0.000 0.807 92 E CB -0.275 29.426 29.700 0.000 0.000 0.761 92 E HN 0.556 nan 8.360 nan 0.000 0.454 93 L N 0.597 121.791 121.223 -0.048 0.000 2.072 93 L HA -0.118 4.223 4.340 0.002 0.000 0.205 93 L C 1.636 178.522 176.870 0.026 0.000 1.079 93 L CA 1.191 55.937 54.840 -0.158 0.000 0.752 93 L CB -0.395 41.297 42.059 -0.612 0.000 0.906 93 L HN 0.137 nan 8.230 nan 0.000 0.436 94 D N -0.041 120.463 120.400 0.175 0.000 2.221 94 D HA -0.185 4.456 4.640 0.002 0.000 0.204 94 D C 2.261 178.633 176.300 0.120 0.000 0.982 94 D CA 1.029 55.162 54.000 0.221 0.000 0.857 94 D CB 0.020 40.929 40.800 0.183 0.000 0.934 94 D HN 0.194 nan 8.370 nan 0.000 0.475 95 R N -0.146 120.397 120.500 0.071 0.000 2.075 95 R HA 0.100 4.441 4.340 0.002 0.000 0.226 95 R C 2.108 178.427 176.300 0.033 0.000 1.114 95 R CA 1.051 57.177 56.100 0.043 0.000 0.972 95 R CB 0.056 30.373 30.300 0.028 0.000 0.869 95 R HN 0.082 nan 8.270 nan 0.000 0.437 96 A N 0.808 123.642 122.820 0.024 0.000 1.878 96 A HA 0.012 4.333 4.320 0.002 0.000 0.213 96 A C 1.678 179.282 177.584 0.035 0.000 1.192 96 A CA 1.104 53.150 52.037 0.015 0.000 0.619 96 A CB -0.027 18.969 19.000 -0.007 0.000 0.837 96 A HN 0.436 nan 8.150 nan 0.000 0.446 97 I N -3.600 117.007 120.570 0.062 0.000 3.621 97 I HA 0.472 4.643 4.170 0.002 0.000 0.325 97 I C 0.682 176.923 176.117 0.205 0.000 1.554 97 I CA -0.531 60.836 61.300 0.111 0.000 1.053 97 I CB 0.034 38.098 38.000 0.106 0.000 1.302 97 I HN 0.082 nan 8.210 nan 0.000 0.518 98 G N 0.590 109.507 108.800 0.195 0.000 2.647 98 G HA2 -0.158 3.804 3.960 0.002 0.000 0.234 98 G HA3 -0.158 3.804 3.960 0.002 0.000 0.234 98 G C 0.429 175.475 174.900 0.244 0.000 1.252 98 G CA -0.184 45.062 45.100 0.243 0.000 0.846 98 G HN 0.660 nan 8.290 nan 0.000 0.589 99 W N 1.554 122.892 121.300 0.063 0.000 2.350 99 W HA -0.189 4.472 4.660 0.002 0.000 0.289 99 W C 1.682 178.222 176.519 0.035 0.000 1.215 99 W CA 1.526 58.894 57.345 0.039 0.000 1.236 99 W CB 0.170 29.637 29.460 0.011 0.000 1.130 99 W HN 0.753 nan 8.180 nan 0.000 0.541 100 D N 0.512 120.837 120.400 -0.125 0.000 2.264 100 D HA -0.202 4.439 4.640 0.002 0.000 0.208 100 D C 1.554 177.722 176.300 -0.220 0.000 0.966 100 D CA 1.137 54.986 54.000 -0.250 0.000 0.864 100 D CB -0.712 40.037 40.800 -0.085 0.000 0.933 100 D HN 0.070 nan 8.370 nan 0.000 0.499 101 K N 0.126 120.456 120.400 -0.118 0.000 2.167 101 K HA 0.157 4.479 4.320 0.002 0.000 0.203 101 K C 2.245 178.778 176.600 -0.113 0.000 1.052 101 K CA 0.230 56.470 56.287 -0.078 0.000 0.956 101 K CB -0.033 32.463 32.500 -0.007 0.000 0.735 101 K HN 0.316 nan 8.250 nan 0.000 0.451 102 I N 0.681 121.156 120.570 -0.159 0.000 2.731 102 I HA -0.114 4.057 4.170 0.002 0.000 0.260 102 I C 2.397 178.340 176.117 -0.290 0.000 1.138 102 I CA 0.460 61.686 61.300 -0.124 0.000 1.461 102 I CB 0.048 38.090 38.000 0.071 0.000 1.128 102 I HN 0.054 nan 8.210 nan 0.000 0.438 103 K N 1.830 121.793 120.400 -0.728 0.000 2.001 103 K HA -0.182 4.139 4.320 0.002 0.000 0.214 103 K C -0.704 175.711 176.600 -0.308 0.000 1.050 103 K CA 2.036 57.811 56.287 -0.854 0.000 0.934 103 K CB -1.152 30.575 32.500 -1.288 0.000 0.718 103 K HN 0.106 nan 8.250 nan 0.000 0.443 104 P HA -0.217 nan 4.420 nan 0.000 0.216 104 P C 0.674 177.945 177.300 -0.048 0.000 1.157 104 P CA 1.604 64.638 63.100 -0.110 0.000 0.880 104 P CB -0.125 31.515 31.700 -0.101 0.000 0.791 105 E N -0.846 119.325 120.200 -0.048 0.000 2.153 105 E HA -0.117 4.234 4.350 0.002 0.000 0.194 105 E C 2.123 178.745 176.600 0.035 0.000 0.988 105 E CA 0.669 57.065 56.400 -0.007 0.000 0.811 105 E CB -0.761 28.935 29.700 -0.007 0.000 0.746 105 E HN 0.209 nan 8.360 nan 0.000 0.466 106 L N 0.862 122.122 121.223 0.062 0.000 2.023 106 L HA -0.071 4.270 4.340 0.002 0.000 0.205 106 L C 2.344 179.367 176.870 0.255 0.000 1.073 106 L CA 1.120 56.069 54.840 0.183 0.000 0.745 106 L CB -0.766 41.450 42.059 0.261 0.000 0.900 106 L HN 0.060 nan 8.230 nan 0.000 0.435 107 I N -0.525 120.164 120.570 0.197 0.000 2.074 107 I HA -0.456 3.715 4.170 0.002 0.000 0.238 107 I C 2.533 178.752 176.117 0.170 0.000 1.037 107 I CA 1.719 63.140 61.300 0.201 0.000 1.301 107 I CB -0.455 37.609 38.000 0.107 0.000 1.016 107 I HN 0.224 nan 8.210 nan 0.000 0.400 108 K N 0.851 121.306 120.400 0.091 0.000 2.077 108 K HA -0.259 4.063 4.320 0.002 0.000 0.213 108 K C 1.944 178.571 176.600 0.046 0.000 1.051 108 K CA 1.814 58.135 56.287 0.057 0.000 0.929 108 K CB -0.631 31.884 32.500 0.024 0.000 0.715 108 K HN 0.207 nan 8.250 nan 0.000 0.451 109 L N -0.544 120.694 121.223 0.026 0.000 2.083 109 L HA -0.126 4.215 4.340 0.002 0.000 0.209 109 L C 1.764 178.549 176.870 -0.143 0.000 1.083 109 L CA 1.657 56.441 54.840 -0.094 0.000 0.752 109 L CB -0.399 41.557 42.059 -0.172 0.000 0.899 109 L HN 0.268 nan 8.230 nan 0.000 0.433 110 Y N -0.531 119.863 120.300 0.156 0.000 2.286 110 Y HA -0.141 4.410 4.550 0.002 0.000 0.293 110 Y C 2.755 178.777 175.900 0.204 0.000 1.124 110 Y CA 1.603 59.845 58.100 0.237 0.000 1.178 110 Y CB -0.936 37.643 38.460 0.198 0.000 1.010 110 Y HN 0.380 nan 8.280 nan 0.000 0.536 111 T N -4.397 110.297 114.554 0.233 0.000 2.951 111 T HA -0.115 4.236 4.350 0.002 0.000 0.268 111 T C 1.696 176.443 174.700 0.078 0.000 1.073 111 T CA 1.665 63.857 62.100 0.152 0.000 1.134 111 T CB -0.681 68.248 68.868 0.103 0.000 0.884 111 T HN 0.171 nan 8.240 nan 0.000 0.479 112 T N 1.752 116.323 114.554 0.028 0.000 3.085 112 T HA 0.134 4.485 4.350 0.002 0.000 0.263 112 T C 1.579 176.224 174.700 -0.093 0.000 1.127 112 T CA 0.488 62.569 62.100 -0.031 0.000 1.103 112 T CB -0.124 68.717 68.868 -0.045 0.000 0.921 112 T HN 0.450 nan 8.240 nan 0.000 0.510 113 N N -0.510 118.111 118.700 -0.132 0.000 2.297 113 N HA 0.219 4.961 4.740 0.002 0.000 0.208 113 N C -0.609 174.493 175.510 -0.680 0.000 1.176 113 N CA 0.186 52.997 53.050 -0.399 0.000 0.882 113 N CB 1.009 39.193 38.487 -0.505 0.000 1.134 113 N HN 0.291 nan 8.380 nan 0.000 0.489 114 F N 0.824 120.774 119.950 0.001 0.000 2.551 114 F HA 0.300 4.828 4.527 0.002 0.000 0.316 114 F C 0.964 176.762 175.800 -0.003 0.000 1.089 114 F CA -0.981 57.017 58.000 -0.004 0.000 0.915 114 F CB 1.503 40.496 39.000 -0.012 0.000 1.186 114 F HN -0.238 nan 8.300 nan 0.000 0.456 115 T N -2.419 112.241 114.554 0.177 0.000 2.771 115 T HA 0.165 4.517 4.350 0.002 0.000 0.290 115 T C 0.953 175.713 174.700 0.100 0.000 1.005 115 T CA -0.273 61.887 62.100 0.100 0.000 0.944 115 T CB 1.153 70.060 68.868 0.065 0.000 1.147 115 T HN 0.843 nan 8.240 nan 0.000 0.534 116 E N -0.233 120.005 120.200 0.064 0.000 2.086 116 E HA -0.094 4.258 4.350 0.002 0.000 0.190 116 E C 2.270 178.893 176.600 0.039 0.000 0.975 116 E CA 0.924 57.354 56.400 0.050 0.000 0.813 116 E CB -0.345 29.378 29.700 0.040 0.000 0.768 116 E HN 0.606 nan 8.360 nan 0.000 0.457 117 S N 0.214 115.937 115.700 0.037 0.000 2.370 117 S HA -0.232 4.240 4.470 0.002 0.000 0.226 117 S C 1.864 176.482 174.600 0.029 0.000 1.033 117 S CA 1.670 59.888 58.200 0.030 0.000 1.011 117 S CB -0.307 62.910 63.200 0.028 0.000 0.852 117 S HN 0.376 nan 8.310 nan 0.000 0.457 118 E N 0.163 120.393 120.200 0.050 0.000 2.085 118 E HA -0.129 4.222 4.350 0.002 0.000 0.194 118 E C 2.046 178.623 176.600 -0.038 0.000 0.994 118 E CA 1.479 57.914 56.400 0.058 0.000 0.801 118 E CB -0.195 29.611 29.700 0.178 0.000 0.743 118 E HN 0.524 nan 8.360 nan 0.000 0.453 119 L N 0.475 121.669 121.223 -0.050 0.000 2.093 119 L HA -0.159 4.182 4.340 0.002 0.000 0.208 119 L C 2.473 179.304 176.870 -0.065 0.000 1.085 119 L CA 0.956 55.706 54.840 -0.149 0.000 0.755 119 L CB -0.265 41.742 42.059 -0.087 0.000 0.904 119 L HN 0.017 nan 8.230 nan 0.000 0.435 120 K N 0.093 120.486 120.400 -0.011 0.000 2.063 120 K HA -0.202 4.119 4.320 0.002 0.000 0.208 120 K C 1.606 178.222 176.600 0.027 0.000 1.048 120 K CA 1.750 58.047 56.287 0.015 0.000 0.928 120 K CB -0.046 32.466 32.500 0.020 0.000 0.713 120 K HN 0.306 nan 8.250 nan 0.000 0.442 121 D N 0.547 120.956 120.400 0.015 0.000 2.194 121 D HA -0.091 4.550 4.640 0.002 0.000 0.204 121 D C 1.892 178.235 176.300 0.072 0.000 0.964 121 D CA 0.671 54.691 54.000 0.035 0.000 0.846 121 D CB -0.086 40.722 40.800 0.015 0.000 0.962 121 D HN 0.155 nan 8.370 nan 0.000 0.490 122 L N 0.815 122.058 121.223 0.034 0.000 2.046 122 L HA -0.158 4.183 4.340 0.002 0.000 0.208 122 L C 1.968 179.050 176.870 0.354 0.000 1.077 122 L CA 0.899 55.833 54.840 0.156 0.000 0.747 122 L CB -0.361 41.610 42.059 -0.147 0.000 0.896 122 L HN -0.000 nan 8.230 nan 0.000 0.432 123 N N 0.391 119.215 118.700 0.207 0.000 2.142 123 N HA -0.139 4.602 4.740 0.002 0.000 0.186 123 N C 1.873 177.472 175.510 0.149 0.000 1.023 123 N CA 1.521 54.688 53.050 0.196 0.000 0.852 123 N CB -0.353 38.200 38.487 0.110 0.000 0.998 123 N HN 0.292 nan 8.380 nan 0.000 0.424 124 A N 0.523 123.412 122.820 0.115 0.000 1.902 124 A HA -0.107 4.214 4.320 0.002 0.000 0.217 124 A C 2.133 179.759 177.584 0.071 0.000 1.181 124 A CA 0.895 52.977 52.037 0.075 0.000 0.623 124 A CB -0.943 18.093 19.000 0.060 0.000 0.818 124 A HN 0.305 nan 8.150 nan 0.000 0.443 125 F N -0.956 118.970 119.950 -0.040 0.000 2.075 125 F HA -0.185 4.343 4.527 0.002 0.000 0.297 125 F C 1.988 177.684 175.800 -0.174 0.000 1.113 125 F CA 1.781 59.692 58.000 -0.150 0.000 1.218 125 F CB -0.207 38.628 39.000 -0.275 0.000 0.984 125 F HN 0.272 nan 8.300 nan 0.000 0.472 126 Y N 0.450 120.779 120.300 0.047 0.000 2.583 126 Y HA -0.043 4.508 4.550 0.002 0.000 0.293 126 Y C 2.177 177.991 175.900 -0.143 0.000 1.157 126 Y CA 0.753 58.801 58.100 -0.085 0.000 1.315 126 Y CB -0.567 37.925 38.460 0.055 0.000 1.021 126 Y HN 0.245 nan 8.280 nan 0.000 0.536 127 Q N -0.746 119.050 119.800 -0.008 0.000 2.331 127 Q HA 0.008 4.350 4.340 0.002 0.000 0.203 127 Q C 0.802 176.743 176.000 -0.100 0.000 0.944 127 Q CA 0.153 55.932 55.803 -0.040 0.000 0.892 127 Q CB 0.180 28.907 28.738 -0.018 0.000 0.983 127 Q HN 0.194 nan 8.270 nan 0.000 0.482 128 S N 1.742 117.326 115.700 -0.194 0.000 2.569 128 S HA -0.019 4.452 4.470 0.002 0.000 0.274 128 S C -1.713 172.773 174.600 -0.189 0.000 1.353 128 S CA -0.951 57.120 58.200 -0.215 0.000 1.023 128 S CB 0.439 63.421 63.200 -0.364 0.000 0.876 128 S HN 0.043 nan 8.310 nan 0.000 0.540 129 P HA -0.124 nan 4.420 nan 0.000 0.214 129 P C 1.673 178.881 177.300 -0.155 0.000 1.163 129 P CA 0.548 63.580 63.100 -0.114 0.000 0.889 129 P CB 0.015 31.666 31.700 -0.080 0.000 0.790 130 L N -0.316 120.789 121.223 -0.197 0.000 2.127 130 L HA -0.084 4.257 4.340 0.002 0.000 0.211 130 L C 2.138 178.770 176.870 -0.397 0.000 1.089 130 L CA 2.249 56.952 54.840 -0.228 0.000 0.757 130 L CB -1.664 40.276 42.059 -0.199 0.000 0.899 130 L HN -0.045 nan 8.230 nan 0.000 0.434 131 G N -0.716 107.711 108.800 -0.622 0.000 2.440 131 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 131 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 131 G C 1.716 176.488 174.900 -0.213 0.000 1.154 131 G CA 1.077 45.715 45.100 -0.769 0.000 0.767 131 G HN 0.459 nan 8.290 nan 0.000 0.552 132 K N -0.021 120.303 120.400 -0.126 0.000 2.067 132 K HA 0.126 4.447 4.320 0.002 0.000 0.203 132 K C 2.408 179.007 176.600 -0.002 0.000 1.048 132 K CA 0.676 56.956 56.287 -0.013 0.000 0.954 132 K CB -0.143 32.348 32.500 -0.015 0.000 0.737 132 K HN 0.131 nan 8.250 nan 0.000 0.444 133 K N 1.167 121.546 120.400 -0.035 0.000 2.052 133 K HA -0.223 4.098 4.320 0.002 0.000 0.215 133 K C 2.015 178.626 176.600 0.018 0.000 1.053 133 K CA 1.748 58.027 56.287 -0.014 0.000 0.934 133 K CB -0.234 32.251 32.500 -0.026 0.000 0.717 133 K HN -0.056 nan 8.250 nan 0.000 0.450 134 V N 1.231 121.161 119.914 0.027 0.000 2.255 134 V HA -0.259 3.862 4.120 0.002 0.000 0.247 134 V C 2.275 178.448 176.094 0.131 0.000 1.051 134 V CA 1.703 64.059 62.300 0.095 0.000 1.018 134 V CB -0.366 31.550 31.823 0.154 0.000 0.641 134 V HN 0.369 nan 8.190 nan 0.000 0.445 135 L N -0.202 121.120 121.223 0.165 0.000 2.353 135 L HA -0.148 4.193 4.340 0.002 0.000 0.220 135 L C 2.193 179.116 176.870 0.087 0.000 1.133 135 L CA 2.062 57.007 54.840 0.176 0.000 0.798 135 L CB -0.489 41.685 42.059 0.192 0.000 0.922 135 L HN 0.469 nan 8.230 nan 0.000 0.445 136 E N -1.493 118.742 120.200 0.057 0.000 2.340 136 E HA 0.014 4.366 4.350 0.002 0.000 0.198 136 E C 0.601 177.213 176.600 0.021 0.000 0.961 136 E CA -0.054 56.359 56.400 0.021 0.000 0.905 136 E CB 0.407 30.108 29.700 0.002 0.000 0.884 136 E HN 0.363 nan 8.360 nan 0.000 0.491 140 R N 0.140 120.652 120.500 0.019 0.000 2.133 140 R HA -0.115 4.227 4.340 0.002 0.000 0.247 140 R C 1.672 177.982 176.300 0.018 0.000 1.151 140 R CA 1.556 57.665 56.100 0.015 0.000 0.971 140 R CB -0.409 29.897 30.300 0.010 0.000 0.866 140 R HN 0.143 nan 8.270 nan 0.000 0.447 141 L N 0.283 121.520 121.223 0.023 0.000 2.558 141 L HA 0.012 4.353 4.340 0.002 0.000 0.225 141 L C 1.720 178.606 176.870 0.026 0.000 1.128 141 L CA 1.388 56.243 54.840 0.024 0.000 0.868 141 L CB 0.289 42.364 42.059 0.028 0.000 1.006 141 L HN 0.248 nan 8.230 nan 0.000 0.454 142 T N -4.994 109.577 114.554 0.029 0.000 3.023 142 T HA 0.225 4.576 4.350 0.002 0.000 0.249 142 T C 1.789 176.503 174.700 0.024 0.000 1.050 142 T CA 0.429 62.547 62.100 0.029 0.000 1.088 142 T CB -0.228 68.660 68.868 0.035 0.000 0.946 142 T HN 0.137 nan 8.240 nan 0.000 0.480 143 A N 1.800 124.633 122.820 0.022 0.000 2.066 143 A HA 0.045 4.366 4.320 0.002 0.000 0.218 143 A C 2.229 179.823 177.584 0.015 0.000 1.157 143 A CA 1.072 53.120 52.037 0.018 0.000 0.670 143 A CB -0.553 18.457 19.000 0.016 0.000 0.804 143 A HN 0.567 nan 8.150 nan 0.000 0.453 144 E N -0.116 120.093 120.200 0.015 0.000 2.152 144 E HA -0.076 4.276 4.350 0.002 0.000 0.192 144 E C 2.021 178.629 176.600 0.014 0.000 0.983 144 E CA 1.114 57.522 56.400 0.013 0.000 0.818 144 E CB 0.046 29.754 29.700 0.013 0.000 0.758 144 E HN 0.659 nan 8.360 nan 0.000 0.467 145 S N 0.714 116.424 115.700 0.016 0.000 2.406 145 S HA 0.002 4.474 4.470 0.002 0.000 0.224 145 S C 2.059 176.668 174.600 0.015 0.000 1.030 145 S CA 0.589 58.798 58.200 0.015 0.000 0.958 145 S CB 0.041 63.251 63.200 0.017 0.000 0.811 145 S HN 0.304 nan 8.310 nan 0.000 0.489 146 A N 2.220 125.050 122.820 0.016 0.000 1.834 146 A HA -0.223 4.099 4.320 0.002 0.000 0.216 146 A C 2.089 179.681 177.584 0.013 0.000 1.203 146 A CA 1.810 53.856 52.037 0.015 0.000 0.621 146 A CB -1.165 17.845 19.000 0.017 0.000 0.841 146 A HN 0.486 nan 8.150 nan 0.000 0.446 147 Q N -0.974 118.834 119.800 0.012 0.000 2.315 147 Q HA -0.254 4.087 4.340 0.002 0.000 0.213 147 Q C 1.844 177.849 176.000 0.010 0.000 0.994 147 Q CA 2.053 57.862 55.803 0.011 0.000 0.906 147 Q CB -0.251 28.494 28.738 0.010 0.000 0.918 147 Q HN 0.658 nan 8.270 nan 0.000 0.427 148 L N -0.936 120.293 121.223 0.010 0.000 2.221 148 L HA 0.014 4.355 4.340 0.002 0.000 0.202 148 L C 2.042 178.917 176.870 0.009 0.000 1.074 148 L CA 1.513 56.359 54.840 0.009 0.000 0.795 148 L CB -0.222 41.842 42.059 0.009 0.000 0.960 148 L HN 0.019 nan 8.230 nan 0.000 0.458 149 T N -0.373 114.187 114.554 0.010 0.000 2.915 149 T HA -0.200 4.151 4.350 0.002 0.000 0.269 149 T C 1.711 176.416 174.700 0.009 0.000 1.071 149 T CA 1.372 63.477 62.100 0.010 0.000 1.132 149 T CB -0.292 68.583 68.868 0.011 0.000 0.878 149 T HN 0.484 nan 8.240 nan 0.000 0.479 150 Q N 1.405 121.211 119.800 0.009 0.000 2.084 150 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 150 Q C 2.427 178.431 176.000 0.008 0.000 0.978 150 Q CA 1.690 57.499 55.803 0.009 0.000 0.844 150 Q CB -0.358 28.386 28.738 0.009 0.000 0.898 150 Q HN 0.547 nan 8.270 nan 0.000 0.426 151 A N 0.799 123.624 122.820 0.007 0.000 2.014 151 A HA -0.089 4.232 4.320 0.002 0.000 0.218 151 A C 1.991 179.578 177.584 0.006 0.000 1.163 151 A CA 1.080 53.121 52.037 0.006 0.000 0.652 151 A CB -0.151 18.853 19.000 0.006 0.000 0.808 151 A HN 0.312 nan 8.150 nan 0.000 0.449 152 K N -0.945 119.459 120.400 0.006 0.000 2.098 152 K HA 0.026 4.347 4.320 0.002 0.000 0.203 152 K C 1.825 178.429 176.600 0.006 0.000 1.051 152 K CA 0.912 57.203 56.287 0.006 0.000 0.957 152 K CB -0.350 32.154 32.500 0.006 0.000 0.738 152 K HN 0.348 nan 8.250 nan 0.000 0.447 153 L N 2.103 123.329 121.223 0.006 0.000 2.123 153 L HA -0.316 4.026 4.340 0.002 0.000 0.217 153 L C 2.140 179.014 176.870 0.005 0.000 1.081 153 L CA 1.809 56.652 54.840 0.006 0.000 0.772 153 L CB -0.363 41.700 42.059 0.007 0.000 0.890 153 L HN 0.212 nan 8.230 nan 0.000 0.437 154 Q N -0.371 119.432 119.800 0.005 0.000 2.181 154 Q HA -0.112 4.229 4.340 0.002 0.000 0.205 154 Q C 2.000 178.003 176.000 0.004 0.000 0.980 154 Q CA 1.506 57.312 55.803 0.005 0.000 0.862 154 Q CB -0.833 27.907 28.738 0.005 0.000 0.905 154 Q HN 0.683 nan 8.270 nan 0.000 0.429 155 G N -0.571 108.232 108.800 0.004 0.000 3.061 155 G HA2 0.182 4.143 3.960 0.002 0.000 0.208 155 G HA3 0.182 4.143 3.960 0.002 0.000 0.208 155 G C 0.979 175.881 174.900 0.004 0.000 1.175 155 G CA 0.670 45.772 45.100 0.004 0.000 0.812 155 G HN 0.362 nan 8.290 nan 0.000 0.523 156 A N -0.498 122.324 122.820 0.004 0.000 2.427 156 A HA 0.362 4.683 4.320 0.002 0.000 0.225 156 A C 2.182 179.768 177.584 0.004 0.000 1.257 156 A CA 0.875 52.914 52.037 0.004 0.000 0.985 156 A CB 0.041 19.043 19.000 0.004 0.000 1.136 156 A HN 0.516 nan 8.150 nan 0.000 0.538 157 V N -1.581 118.335 119.914 0.004 0.000 2.358 157 V HA -0.191 3.930 4.120 0.002 0.000 0.246 157 V C 1.869 177.965 176.094 0.003 0.000 1.047 157 V CA 2.350 64.652 62.300 0.004 0.000 1.035 157 V CB -0.945 30.881 31.823 0.004 0.000 0.658 157 V HN 0.520 nan 8.190 nan 0.000 0.452 158 E N 1.004 121.206 120.200 0.003 0.000 2.015 158 E HA -0.107 4.244 4.350 0.002 0.000 0.191 158 E C 0.155 176.757 176.600 0.003 0.000 0.991 158 E CA 1.717 58.118 56.400 0.003 0.000 0.802 158 E CB -1.073 28.628 29.700 0.003 0.000 0.759 158 E HN 0.517 nan 8.360 nan 0.000 0.447 159 P HA -0.144 nan 4.420 nan 0.000 0.219 159 P C 1.405 178.706 177.300 0.003 0.000 1.146 159 P CA 0.850 63.952 63.100 0.003 0.000 0.808 159 P CB 0.105 31.806 31.700 0.003 0.000 0.779 160 V N 0.026 119.942 119.914 0.003 0.000 2.270 160 V HA -0.229 3.892 4.120 0.002 0.000 0.245 160 V C 2.170 178.266 176.094 0.003 0.000 1.043 160 V CA 1.894 64.196 62.300 0.003 0.000 1.014 160 V CB -1.110 30.715 31.823 0.003 0.000 0.645 160 V HN 0.104 nan 8.190 nan 0.000 0.447 161 N N 0.190 118.892 118.700 0.003 0.000 2.091 161 N HA -0.257 4.484 4.740 0.002 0.000 0.193 161 N C 1.826 177.337 175.510 0.002 0.000 1.021 161 N CA 1.825 54.877 53.050 0.003 0.000 0.862 161 N CB -0.376 38.112 38.487 0.003 0.000 1.018 161 N HN 0.498 nan 8.380 nan 0.000 0.429 162 K N 0.558 120.959 120.400 0.002 0.000 2.026 162 K HA -0.051 4.270 4.320 0.002 0.000 0.208 162 K C 0.863 177.464 176.600 0.002 0.000 1.048 162 K CA 0.458 56.747 56.287 0.002 0.000 0.929 162 K CB -0.094 32.408 32.500 0.002 0.000 0.713 162 K HN 0.045 nan 8.250 nan 0.000 0.439 169 K N 1.247 121.648 120.400 0.001 0.000 2.063 169 K HA -0.032 4.289 4.320 0.002 0.000 0.208 169 K C 0.735 177.335 176.600 0.001 0.000 1.048 169 K CA 0.985 57.273 56.287 0.001 0.000 0.928 169 K CB -0.015 32.486 32.500 0.001 0.000 0.713 169 K HN 0.423 nan 8.250 nan 0.000 0.442 170 E N 0.000 120.201 120.200 0.001 0.000 2.725 170 E HA 0.000 4.351 4.350 0.002 0.000 0.291 170 E CA 0.000 56.401 56.400 0.001 0.000 0.976 170 E CB 0.000 29.701 29.700 0.001 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440