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 2o7a_1_A DATA FIRST_RESID 60 DATA SEQUENCE KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD SLDAVRRAAL INMVFQMGET DATA SEQUENCE GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY NQTPNRAKRV ITTFRTGTWD DATA SEQUENCE AYKXXXXXXX XMDIFEMLRI DEG 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 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K C 0.000 176.606 176.600 0.009 0.000 0.988 60 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 60 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 61 D N 1.343 121.755 120.400 0.020 0.000 2.423 61 D HA -0.040 4.602 4.640 0.003 0.000 0.238 61 D C 0.995 177.326 176.300 0.051 0.000 1.142 61 D CA 0.322 54.343 54.000 0.036 0.000 0.884 61 D CB 0.903 41.728 40.800 0.043 0.000 1.199 61 D HN 0.315 nan 8.370 nan 0.000 0.438 62 E N 2.269 122.512 120.200 0.072 0.000 2.160 62 E HA -0.199 4.153 4.350 0.003 0.000 0.195 62 E C 1.731 178.465 176.600 0.224 0.000 0.991 62 E CA 1.002 57.473 56.400 0.119 0.000 0.810 62 E CB -0.371 29.404 29.700 0.126 0.000 0.742 62 E HN 0.555 nan 8.360 nan 0.000 0.466 63 A N 0.988 123.922 122.820 0.190 0.000 2.209 63 A HA -0.094 4.228 4.320 0.003 0.000 0.212 63 A C 1.454 179.202 177.584 0.273 0.000 1.158 63 A CA 0.774 52.963 52.037 0.253 0.000 0.742 63 A CB 0.076 19.156 19.000 0.133 0.000 0.790 63 A HN -0.025 nan 8.150 nan 0.000 0.472 64 E N -0.127 120.157 120.200 0.140 0.000 2.548 64 E HA 0.138 4.490 4.350 0.003 0.000 0.206 64 E C -0.128 176.441 176.600 -0.051 0.000 1.005 64 E CA 0.089 56.528 56.400 0.065 0.000 0.951 64 E CB 0.379 30.103 29.700 0.041 0.000 1.035 64 E HN 0.563 nan 8.360 nan 0.000 0.470 65 K N 0.555 120.824 120.400 -0.218 0.000 2.148 65 K HA 0.296 4.618 4.320 0.003 0.000 0.239 65 K C 0.056 176.237 176.600 -0.699 0.000 1.018 65 K CA -1.039 55.010 56.287 -0.396 0.000 0.923 65 K CB 1.093 33.384 32.500 -0.348 0.000 1.117 65 K HN -0.102 nan 8.250 nan 0.000 0.477 66 L N 1.847 122.787 121.223 -0.472 0.000 2.462 66 L HA 0.216 4.558 4.340 0.003 0.000 0.272 66 L C -1.333 175.283 176.870 -0.424 0.000 1.166 66 L CA 0.845 55.476 54.840 -0.348 0.000 0.880 66 L CB -0.418 41.414 42.059 -0.379 0.000 1.142 66 L HN 0.331 nan 8.230 nan 0.000 0.473 67 F N 3.977 124.055 119.950 0.214 0.000 2.551 67 F HA 0.430 4.958 4.527 0.002 0.000 0.316 67 F C 1.425 177.400 175.800 0.292 0.000 1.089 67 F CA -0.847 57.290 58.000 0.229 0.000 0.915 67 F CB 1.297 40.386 39.000 0.149 0.000 1.186 67 F HN 0.474 nan 8.300 nan 0.000 0.456 68 N N 1.022 120.013 118.700 0.484 0.000 2.149 68 N HA -0.221 4.521 4.740 0.003 0.000 0.188 68 N C 1.755 177.423 175.510 0.263 0.000 1.019 68 N CA 1.201 54.456 53.050 0.342 0.000 0.857 68 N CB -0.107 38.500 38.487 0.199 0.000 0.997 68 N HN 0.749 nan 8.380 nan 0.000 0.426 69 Q N 0.872 120.813 119.800 0.234 0.000 2.135 69 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 69 Q C 0.680 176.775 176.000 0.159 0.000 0.981 69 Q CA 1.403 57.291 55.803 0.141 0.000 0.856 69 Q CB 0.133 28.907 28.738 0.061 0.000 0.902 69 Q HN 0.274 nan 8.270 nan 0.000 0.425 70 D N -0.469 120.078 120.400 0.244 0.000 2.194 70 D HA -0.085 4.557 4.640 0.003 0.000 0.204 70 D C 1.978 178.489 176.300 0.351 0.000 0.964 70 D CA 0.757 54.871 54.000 0.190 0.000 0.846 70 D CB 0.126 40.997 40.800 0.118 0.000 0.962 70 D HN 0.152 nan 8.370 nan 0.000 0.490 71 V N 1.795 121.979 119.914 0.450 0.000 2.295 71 V HA -0.210 3.912 4.120 0.003 0.000 0.246 71 V C 1.883 178.107 176.094 0.217 0.000 1.049 71 V CA 1.711 64.226 62.300 0.358 0.000 1.024 71 V CB -0.410 31.566 31.823 0.255 0.000 0.648 71 V HN 0.024 nan 8.190 nan 0.000 0.447 72 D N 0.550 121.052 120.400 0.169 0.000 2.144 72 D HA -0.102 4.540 4.640 0.003 0.000 0.199 72 D C 2.206 178.547 176.300 0.069 0.000 0.984 72 D CA 1.575 55.635 54.000 0.100 0.000 0.834 72 D CB -0.394 40.456 40.800 0.082 0.000 0.955 72 D HN 0.434 nan 8.370 nan 0.000 0.465 73 A N 0.962 123.826 122.820 0.073 0.000 1.933 73 A HA -0.053 4.269 4.320 0.003 0.000 0.218 73 A C 2.300 179.898 177.584 0.023 0.000 1.175 73 A CA 2.105 54.161 52.037 0.032 0.000 0.628 73 A CB -0.640 18.368 19.000 0.013 0.000 0.814 73 A HN 0.238 nan 8.150 nan 0.000 0.444 74 A N -0.566 122.293 122.820 0.065 0.000 1.898 74 A HA 0.024 4.346 4.320 0.003 0.000 0.216 74 A C 2.222 179.807 177.584 0.001 0.000 1.181 74 A CA 1.716 53.788 52.037 0.058 0.000 0.620 74 A CB -0.898 18.201 19.000 0.166 0.000 0.819 74 A HN 0.379 nan 8.150 nan 0.000 0.442 75 V N 0.200 120.111 119.914 -0.004 0.000 2.295 75 V HA -0.280 3.842 4.120 0.003 0.000 0.246 75 V C 2.625 178.644 176.094 -0.124 0.000 1.049 75 V CA 2.305 64.543 62.300 -0.103 0.000 1.024 75 V CB -0.857 30.933 31.823 -0.055 0.000 0.648 75 V HN 0.541 nan 8.190 nan 0.000 0.447 76 R N 0.247 120.713 120.500 -0.057 0.000 2.115 76 R HA -0.048 4.294 4.340 0.003 0.000 0.230 76 R C 2.480 178.747 176.300 -0.056 0.000 1.111 76 R CA 1.214 57.281 56.100 -0.054 0.000 0.976 76 R CB -0.781 29.505 30.300 -0.023 0.000 0.870 76 R HN 0.584 nan 8.270 nan 0.000 0.445 77 G N 1.568 110.341 108.800 -0.046 0.000 2.440 77 G HA2 -0.242 3.720 3.960 0.003 0.000 0.218 77 G HA3 -0.242 3.720 3.960 0.003 0.000 0.218 77 G C 1.444 176.313 174.900 -0.052 0.000 1.154 77 G CA 0.664 45.741 45.100 -0.038 0.000 0.767 77 G HN 0.153 nan 8.290 nan 0.000 0.552 78 I N 0.370 120.885 120.570 -0.091 0.000 2.127 78 I HA -0.169 4.003 4.170 0.003 0.000 0.241 78 I C 2.724 178.772 176.117 -0.116 0.000 1.075 78 I CA 0.874 62.101 61.300 -0.121 0.000 1.334 78 I CB -0.222 37.623 38.000 -0.259 0.000 1.040 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N 0.523 121.656 121.223 -0.150 0.000 2.131 79 L HA -0.175 4.167 4.340 0.003 0.000 0.210 79 L C 2.434 179.281 176.870 -0.039 0.000 1.092 79 L CA 1.281 56.064 54.840 -0.095 0.000 0.759 79 L CB -0.557 41.447 42.059 -0.090 0.000 0.903 79 L HN 0.375 nan 8.230 nan 0.000 0.435 80 R N -0.801 119.678 120.500 -0.035 0.000 2.334 80 R HA 0.082 4.424 4.340 0.003 0.000 0.220 80 R C 0.458 176.753 176.300 -0.009 0.000 0.917 80 R CA -0.023 56.067 56.100 -0.016 0.000 1.073 80 R CB -0.201 30.090 30.300 -0.015 0.000 1.056 80 R HN 0.109 nan 8.270 nan 0.000 0.506 81 N N 0.796 119.491 118.700 -0.009 0.000 2.443 81 N HA 0.210 4.952 4.740 0.003 0.000 0.269 81 N C -0.025 175.491 175.510 0.011 0.000 0.985 81 N CA -0.147 52.904 53.050 0.001 0.000 0.921 81 N CB 2.025 40.513 38.487 0.001 0.000 1.195 81 N HN 0.205 nan 8.380 nan 0.000 0.492 82 A N 3.701 126.529 122.820 0.013 0.000 2.172 82 A HA -0.059 4.263 4.320 0.003 0.000 0.216 82 A C 1.568 179.167 177.584 0.024 0.000 1.154 82 A CA 0.982 53.030 52.037 0.019 0.000 0.701 82 A CB -0.032 18.977 19.000 0.015 0.000 0.789 82 A HN 0.571 nan 8.150 nan 0.000 0.465 83 K N -0.453 119.962 120.400 0.025 0.000 2.365 83 K HA 0.209 4.531 4.320 0.003 0.000 0.197 83 K C 1.350 177.977 176.600 0.044 0.000 1.042 83 K CA 0.574 56.880 56.287 0.031 0.000 0.987 83 K CB -0.156 32.363 32.500 0.031 0.000 0.779 83 K HN 0.561 nan 8.250 nan 0.000 0.484 84 L N -0.213 121.036 121.223 0.044 0.000 2.445 84 L HA 0.142 4.484 4.340 0.003 0.000 0.207 84 L C 2.447 179.372 176.870 0.091 0.000 1.053 84 L CA 0.139 55.015 54.840 0.061 0.000 0.841 84 L CB -0.249 41.831 42.059 0.035 0.000 1.074 84 L HN -0.014 nan 8.230 nan 0.000 0.479 85 K N 1.057 121.496 120.400 0.064 0.000 2.044 85 K HA -0.180 4.142 4.320 0.003 0.000 0.210 85 K C -0.633 176.053 176.600 0.144 0.000 1.049 85 K CA 1.822 58.166 56.287 0.094 0.000 0.927 85 K CB -0.686 31.846 32.500 0.054 0.000 0.713 85 K HN 0.116 nan 8.250 nan 0.000 0.443 86 P HA -0.126 nan 4.420 nan 0.000 0.217 86 P C 1.342 178.700 177.300 0.098 0.000 1.150 86 P CA 0.922 64.073 63.100 0.085 0.000 0.832 86 P CB 0.111 31.843 31.700 0.053 0.000 0.787 87 V N -1.028 118.951 119.914 0.109 0.000 2.261 87 V HA -0.283 3.839 4.120 0.003 0.000 0.246 87 V C 2.306 178.494 176.094 0.156 0.000 1.047 87 V CA 1.865 64.233 62.300 0.115 0.000 1.015 87 V CB -1.432 30.456 31.823 0.109 0.000 0.642 87 V HN 0.036 nan 8.190 nan 0.000 0.446 88 Y N 1.585 121.928 120.300 0.071 0.000 2.069 88 Y HA -0.329 4.224 4.550 0.004 0.000 0.278 88 Y C 2.424 178.365 175.900 0.069 0.000 1.175 88 Y CA 2.314 60.461 58.100 0.078 0.000 1.134 88 Y CB -0.486 38.012 38.460 0.064 0.000 0.965 88 Y HN 0.331 nan 8.280 nan 0.000 0.498 89 D N -0.580 119.919 120.400 0.164 0.000 2.149 89 D HA -0.196 4.446 4.640 0.003 0.000 0.198 89 D C 2.475 178.768 176.300 -0.013 0.000 0.990 89 D CA 1.777 55.810 54.000 0.056 0.000 0.839 89 D CB -0.609 40.259 40.800 0.113 0.000 0.948 89 D HN 0.524 nan 8.370 nan 0.000 0.460 90 S N -0.355 115.360 115.700 0.025 0.000 2.447 90 S HA -0.070 4.402 4.470 0.003 0.000 0.233 90 S C 1.121 175.745 174.600 0.041 0.000 1.006 90 S CA 0.166 58.386 58.200 0.033 0.000 0.957 90 S CB -0.309 62.920 63.200 0.048 0.000 0.773 90 S HN 0.132 nan 8.310 nan 0.000 0.507 91 L N 2.927 124.152 121.223 0.003 0.000 2.421 91 L HA 0.332 4.674 4.340 0.003 0.000 0.263 91 L C 0.655 177.480 176.870 -0.075 0.000 1.122 91 L CA -0.858 53.993 54.840 0.018 0.000 0.804 91 L CB 0.462 42.528 42.059 0.012 0.000 1.150 91 L HN 0.413 nan 8.230 nan 0.000 0.457 92 D N 1.167 121.531 120.400 -0.060 0.000 2.384 92 D HA 0.060 4.702 4.640 0.003 0.000 0.244 92 D C 0.770 176.983 176.300 -0.145 0.000 1.251 92 D CA -0.102 53.839 54.000 -0.098 0.000 0.961 92 D CB 1.325 42.065 40.800 -0.099 0.000 1.116 92 D HN 0.574 nan 8.370 nan 0.000 0.484 93 A N 0.709 123.459 122.820 -0.118 0.000 1.940 93 A HA -0.112 4.210 4.320 0.003 0.000 0.219 93 A C 2.337 179.844 177.584 -0.129 0.000 1.176 93 A CA 1.523 53.502 52.037 -0.097 0.000 0.631 93 A CB -0.803 18.181 19.000 -0.028 0.000 0.814 93 A HN 0.439 nan 8.150 nan 0.000 0.446 94 V N -0.237 119.544 119.914 -0.222 0.000 2.379 94 V HA -0.194 3.928 4.120 0.003 0.000 0.245 94 V C 2.552 178.379 176.094 -0.445 0.000 1.044 94 V CA 1.956 63.986 62.300 -0.451 0.000 1.036 94 V CB -0.779 30.651 31.823 -0.656 0.000 0.664 94 V HN 0.511 nan 8.190 nan 0.000 0.453 95 R N -0.125 120.181 120.500 -0.324 0.000 2.120 95 R HA -0.094 4.248 4.340 0.003 0.000 0.234 95 R C 2.504 178.734 176.300 -0.117 0.000 1.123 95 R CA 1.132 57.103 56.100 -0.215 0.000 0.975 95 R CB -0.327 29.896 30.300 -0.128 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N 0.435 120.862 120.500 -0.120 0.000 2.091 96 R HA -0.108 4.234 4.340 0.003 0.000 0.238 96 R C 2.342 178.656 176.300 0.024 0.000 1.136 96 R CA 1.456 57.522 56.100 -0.056 0.000 0.959 96 R CB -0.370 29.783 30.300 -0.245 0.000 0.856 96 R HN 0.206 nan 8.270 nan 0.000 0.437 97 A N 1.157 123.939 122.820 -0.064 0.000 1.933 97 A HA -0.144 4.178 4.320 0.003 0.000 0.218 97 A C 2.362 179.859 177.584 -0.146 0.000 1.175 97 A CA 1.715 53.731 52.037 -0.036 0.000 0.628 97 A CB -0.633 18.386 19.000 0.031 0.000 0.814 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N -0.605 121.997 122.820 -0.365 0.000 1.902 98 A HA -0.059 4.263 4.320 0.003 0.000 0.217 98 A C 2.133 179.395 177.584 -0.537 0.000 1.181 98 A CA 1.767 53.407 52.037 -0.662 0.000 0.623 98 A CB -0.585 17.588 19.000 -1.378 0.000 0.818 98 A HN 0.635 nan 8.150 nan 0.000 0.443 99 L N -0.064 121.037 121.223 -0.203 0.000 2.056 99 L HA -0.080 4.262 4.340 0.003 0.000 0.207 99 L C 2.242 179.173 176.870 0.100 0.000 1.078 99 L CA 1.628 56.570 54.840 0.171 0.000 0.749 99 L CB -0.416 41.862 42.059 0.365 0.000 0.901 99 L HN 0.442 nan 8.230 nan 0.000 0.433 100 I N -0.225 120.404 120.570 0.099 0.000 2.208 100 I HA -0.335 3.837 4.170 0.003 0.000 0.245 100 I C 2.385 178.553 176.117 0.084 0.000 1.097 100 I CA 1.517 62.874 61.300 0.095 0.000 1.363 100 I CB -0.635 37.430 38.000 0.109 0.000 1.051 100 I HN 0.444 nan 8.210 nan 0.000 0.413 101 N N 1.345 120.056 118.700 0.018 0.000 2.069 101 N HA -0.198 4.544 4.740 0.003 0.000 0.191 101 N C 1.947 177.518 175.510 0.103 0.000 1.031 101 N CA 1.808 54.875 53.050 0.029 0.000 0.852 101 N CB -0.143 38.331 38.487 -0.021 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.096 119.521 119.600 0.028 0.000 2.080 102 M HA -0.153 4.329 4.480 0.003 0.000 0.260 102 M C 2.197 178.473 176.300 -0.039 0.000 1.068 102 M CA 1.266 56.522 55.300 -0.072 0.000 1.109 102 M CB -0.246 32.199 32.600 -0.259 0.000 1.342 102 M HN -0.034 nan 8.290 nan 0.000 0.405 103 V N -0.230 119.694 119.914 0.016 0.000 2.358 103 V HA -0.265 3.857 4.120 0.003 0.000 0.246 103 V C 2.088 178.227 176.094 0.075 0.000 1.047 103 V CA 1.807 64.122 62.300 0.025 0.000 1.035 103 V CB -0.801 31.041 31.823 0.032 0.000 0.658 103 V HN 0.381 nan 8.190 nan 0.000 0.452 104 F N 0.614 120.558 119.950 -0.010 0.000 2.126 104 F HA -0.269 4.261 4.527 0.005 0.000 0.299 104 F C 2.609 178.418 175.800 0.015 0.000 1.096 104 F CA 2.429 60.432 58.000 0.005 0.000 1.255 104 F CB -0.112 38.890 39.000 0.003 0.000 0.997 104 F HN 0.121 nan 8.300 nan 0.000 0.479 105 Q N -0.208 119.751 119.800 0.266 0.000 2.020 105 Q HA -0.167 4.175 4.340 0.003 0.000 0.198 105 Q C 1.912 177.959 176.000 0.078 0.000 0.974 105 Q CA 1.866 57.792 55.803 0.205 0.000 0.829 105 Q CB -0.026 28.869 28.738 0.262 0.000 0.894 105 Q HN 0.499 nan 8.270 nan 0.000 0.433 106 M N -0.926 118.695 119.600 0.036 0.000 2.461 106 M HA 0.262 4.744 4.480 0.003 0.000 0.255 106 M C 0.500 176.800 176.300 0.001 0.000 1.137 106 M CA 0.488 55.798 55.300 0.017 0.000 1.086 106 M CB 1.567 34.132 32.600 -0.059 0.000 1.356 106 M HN 0.264 nan 8.290 nan 0.000 0.487 107 G N 1.951 110.739 108.800 -0.021 0.000 2.712 107 G HA2 -0.204 3.758 3.960 0.003 0.000 0.686 107 G HA3 -0.204 3.758 3.960 0.003 0.000 0.686 107 G C 0.151 175.045 174.900 -0.010 0.000 1.321 107 G CA -0.047 45.038 45.100 -0.025 0.000 0.813 107 G HN 0.573 nan 8.290 nan 0.000 0.599 108 E N -0.408 119.786 120.200 -0.009 0.000 2.150 108 E HA -0.043 4.309 4.350 0.003 0.000 0.193 108 E C 2.210 178.818 176.600 0.014 0.000 0.985 108 E CA 2.321 58.721 56.400 -0.001 0.000 0.814 108 E CB -0.425 29.270 29.700 -0.007 0.000 0.752 108 E HN 0.532 nan 8.360 nan 0.000 0.466 109 T N 0.188 114.750 114.554 0.015 0.000 2.777 109 T HA -0.051 4.301 4.350 0.003 0.000 0.266 109 T C 1.864 176.592 174.700 0.047 0.000 1.040 109 T CA 1.359 63.473 62.100 0.024 0.000 1.141 109 T CB -0.718 68.160 68.868 0.016 0.000 0.868 109 T HN 0.487 nan 8.240 nan 0.000 0.444 110 G N 1.078 109.912 108.800 0.057 0.000 2.421 110 G HA2 -0.163 3.799 3.960 0.003 0.000 0.216 110 G HA3 -0.163 3.799 3.960 0.003 0.000 0.216 110 G C 1.685 176.704 174.900 0.199 0.000 1.171 110 G CA 0.858 46.024 45.100 0.111 0.000 0.775 110 G HN 0.437 nan 8.290 nan 0.000 0.543 111 V N 1.581 121.554 119.914 0.098 0.000 2.427 111 V HA -0.075 4.047 4.120 0.003 0.000 0.248 111 V C 3.247 179.446 176.094 0.175 0.000 1.051 111 V CA 1.718 64.064 62.300 0.077 0.000 1.048 111 V CB -0.735 31.045 31.823 -0.071 0.000 0.666 111 V HN 0.454 nan 8.190 nan 0.000 0.456 112 A N 0.629 123.512 122.820 0.106 0.000 2.178 112 A HA -0.015 4.307 4.320 0.003 0.000 0.218 112 A C 2.231 179.866 177.584 0.086 0.000 1.157 112 A CA 1.439 53.525 52.037 0.082 0.000 0.689 112 A CB -0.785 18.242 19.000 0.045 0.000 0.787 112 A HN 0.551 nan 8.150 nan 0.000 0.465 113 G N -1.896 106.967 108.800 0.104 0.000 2.744 113 G HA2 0.097 4.059 3.960 0.003 0.000 0.211 113 G HA3 0.097 4.059 3.960 0.003 0.000 0.211 113 G C 0.477 175.331 174.900 -0.076 0.000 1.143 113 G CA -0.030 45.069 45.100 -0.001 0.000 0.788 113 G HN 0.444 nan 8.290 nan 0.000 0.534 114 F N 2.548 122.475 119.950 -0.039 0.000 2.833 114 F HA 0.145 4.674 4.527 0.003 0.000 0.327 114 F C 2.233 178.008 175.800 -0.042 0.000 1.184 114 F CA 0.056 58.029 58.000 -0.044 0.000 1.328 114 F CB -0.061 38.892 39.000 -0.078 0.000 1.440 114 F HN 0.059 nan 8.300 nan 0.000 0.569 115 T N -3.264 111.313 114.554 0.037 0.000 2.788 115 T HA -0.214 4.138 4.350 0.003 0.000 0.268 115 T C 1.930 176.639 174.700 0.016 0.000 1.044 115 T CA 1.354 63.468 62.100 0.024 0.000 1.139 115 T CB -0.102 68.763 68.868 -0.004 0.000 0.867 115 T HN 0.239 nan 8.240 nan 0.000 0.454 116 N N 1.502 120.207 118.700 0.008 0.000 2.106 116 N HA 0.022 4.764 4.740 0.003 0.000 0.188 116 N C 2.248 177.764 175.510 0.011 0.000 1.029 116 N CA 1.358 54.409 53.050 0.003 0.000 0.848 116 N CB -0.610 37.874 38.487 -0.004 0.000 1.007 116 N HN 0.398 nan 8.380 nan 0.000 0.423 117 S N 1.113 116.841 115.700 0.046 0.000 2.387 117 S HA 0.088 4.560 4.470 0.003 0.000 0.226 117 S C 2.137 176.712 174.600 -0.041 0.000 1.026 117 S CA 0.395 58.608 58.200 0.022 0.000 0.972 117 S CB -0.156 63.093 63.200 0.082 0.000 0.814 117 S HN 0.209 nan 8.310 nan 0.000 0.477 118 L N 1.484 122.701 121.223 -0.010 0.000 2.012 118 L HA -0.153 4.189 4.340 0.003 0.000 0.210 118 L C 2.740 179.593 176.870 -0.028 0.000 1.073 118 L CA 1.649 56.472 54.840 -0.028 0.000 0.748 118 L CB -0.472 41.598 42.059 0.019 0.000 0.891 118 L HN 0.339 nan 8.230 nan 0.000 0.431 119 R N 0.252 120.739 120.500 -0.021 0.000 2.115 119 R HA -0.138 4.204 4.340 0.003 0.000 0.230 119 R C 2.158 178.419 176.300 -0.065 0.000 1.111 119 R CA 1.266 57.345 56.100 -0.035 0.000 0.976 119 R CB -0.304 29.979 30.300 -0.028 0.000 0.870 119 R HN 0.264 nan 8.270 nan 0.000 0.445 120 M N 0.950 120.509 119.600 -0.069 0.000 2.108 120 M HA -0.150 4.332 4.480 0.003 0.000 0.261 120 M C 2.263 178.469 176.300 -0.156 0.000 1.066 120 M CA 1.762 56.999 55.300 -0.104 0.000 1.107 120 M CB -0.292 32.266 32.600 -0.071 0.000 1.356 120 M HN 0.178 nan 8.290 nan 0.000 0.406 121 L N -0.411 120.752 121.223 -0.100 0.000 2.046 121 L HA -0.246 4.096 4.340 0.003 0.000 0.208 121 L C 2.642 179.460 176.870 -0.087 0.000 1.077 121 L CA 1.455 56.273 54.840 -0.037 0.000 0.747 121 L CB -0.709 41.352 42.059 0.003 0.000 0.896 121 L HN 0.415 nan 8.230 nan 0.000 0.432 122 Q N -0.058 119.705 119.800 -0.062 0.000 2.226 122 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 122 Q C 1.777 177.707 176.000 -0.117 0.000 0.975 122 Q CA 1.292 57.067 55.803 -0.046 0.000 0.866 122 Q CB 0.157 28.884 28.738 -0.019 0.000 0.915 122 Q HN 0.555 nan 8.270 nan 0.000 0.440 123 Q N -0.448 119.238 119.800 -0.190 0.000 2.280 123 Q HA 0.071 4.413 4.340 0.003 0.000 0.201 123 Q C -0.505 175.248 176.000 -0.411 0.000 0.890 123 Q CA 0.009 55.675 55.803 -0.229 0.000 0.947 123 Q CB 0.622 29.255 28.738 -0.174 0.000 1.081 123 Q HN 0.191 nan 8.270 nan 0.000 0.502 124 K N 0.131 120.090 120.400 -0.735 0.000 3.160 124 K HA -0.203 4.119 4.320 0.003 0.000 0.280 124 K C -0.526 175.240 176.600 -1.391 0.000 1.154 124 K CA 0.577 55.947 56.287 -1.527 0.000 0.822 124 K CB -1.283 30.708 32.500 -0.849 0.000 1.239 124 K HN 0.235 nan 8.250 nan 0.000 0.489 125 R N 0.355 120.372 120.500 -0.806 0.000 4.071 125 R HA 0.096 4.438 4.340 0.003 0.000 0.220 125 R C 0.776 176.934 176.300 -0.237 0.000 1.614 125 R CA -0.239 55.604 56.100 -0.428 0.000 1.505 125 R CB -0.261 29.899 30.300 -0.235 0.000 1.384 125 R HN 0.280 nan 8.270 nan 0.000 0.758 126 W N 0.396 121.692 121.300 -0.007 0.000 2.353 126 W HA -0.158 4.504 4.660 0.003 0.000 0.319 126 W C 1.380 177.904 176.519 0.008 0.000 1.207 126 W CA 0.354 57.700 57.345 0.003 0.000 1.291 126 W CB -0.017 29.452 29.460 0.015 0.000 1.159 126 W HN 0.315 nan 8.180 nan 0.000 0.478 127 D N -0.004 120.535 120.400 0.232 0.000 2.183 127 D HA -0.129 4.513 4.640 0.003 0.000 0.203 127 D C 1.814 178.167 176.300 0.089 0.000 0.969 127 D CA 1.110 55.197 54.000 0.145 0.000 0.842 127 D CB -0.413 40.453 40.800 0.109 0.000 0.957 127 D HN 0.265 nan 8.370 nan 0.000 0.484 128 E N 0.450 120.684 120.200 0.056 0.000 2.023 128 E HA -0.201 4.151 4.350 0.003 0.000 0.196 128 E C 2.074 178.694 176.600 0.034 0.000 1.003 128 E CA 1.109 57.523 56.400 0.024 0.000 0.809 128 E CB -0.047 29.645 29.700 -0.014 0.000 0.755 128 E HN 0.181 nan 8.360 nan 0.000 0.449 129 A N 1.307 124.151 122.820 0.040 0.000 1.892 129 A HA -0.243 4.079 4.320 0.003 0.000 0.218 129 A C 2.364 179.990 177.584 0.070 0.000 1.188 129 A CA 2.244 54.303 52.037 0.036 0.000 0.631 129 A CB -0.807 18.208 19.000 0.026 0.000 0.822 129 A HN 0.366 nan 8.150 nan 0.000 0.447 130 A N -0.838 122.049 122.820 0.110 0.000 1.902 130 A HA 0.012 4.334 4.320 0.003 0.000 0.217 130 A C 2.243 179.874 177.584 0.078 0.000 1.181 130 A CA 1.781 53.893 52.037 0.127 0.000 0.623 130 A CB -0.932 18.150 19.000 0.136 0.000 0.818 130 A HN 0.426 nan 8.150 nan 0.000 0.443 131 V N 0.890 120.834 119.914 0.050 0.000 2.343 131 V HA -0.266 3.856 4.120 0.003 0.000 0.247 131 V C 2.425 178.527 176.094 0.014 0.000 1.051 131 V CA 2.164 64.472 62.300 0.013 0.000 1.036 131 V CB -0.909 30.920 31.823 0.011 0.000 0.654 131 V HN 0.715 nan 8.190 nan 0.000 0.451 132 N N -0.062 118.663 118.700 0.043 0.000 2.142 132 N HA -0.094 4.648 4.740 0.003 0.000 0.186 132 N C 1.921 177.503 175.510 0.120 0.000 1.023 132 N CA 1.162 54.248 53.050 0.060 0.000 0.852 132 N CB -0.011 38.510 38.487 0.057 0.000 0.998 132 N HN 0.391 nan 8.380 nan 0.000 0.424 133 L N 0.855 122.179 121.223 0.169 0.000 2.131 133 L HA -0.112 4.230 4.340 0.003 0.000 0.210 133 L C 2.366 179.410 176.870 0.291 0.000 1.092 133 L CA 1.006 56.040 54.840 0.324 0.000 0.759 133 L CB -0.342 41.939 42.059 0.369 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.493 122.350 122.820 0.039 0.000 2.209 134 A HA -0.122 4.200 4.320 0.003 0.000 0.212 134 A C 2.086 179.482 177.584 -0.312 0.000 1.158 134 A CA 0.970 52.785 52.037 -0.370 0.000 0.742 134 A CB -0.261 18.410 19.000 -0.549 0.000 0.790 134 A HN 0.341 nan 8.150 nan 0.000 0.472 135 K N 0.750 121.125 120.400 -0.041 0.000 2.426 135 K HA 0.042 4.364 4.320 0.003 0.000 0.193 135 K C 0.723 177.387 176.600 0.106 0.000 1.028 135 K CA 0.490 56.780 56.287 0.006 0.000 1.047 135 K CB 0.162 32.672 32.500 0.017 0.000 0.821 135 K HN 0.575 nan 8.250 nan 0.000 0.513 136 S N 0.327 116.167 115.700 0.233 0.000 2.603 136 S HA 0.169 4.641 4.470 0.003 0.000 0.268 136 S C 0.957 175.740 174.600 0.304 0.000 1.317 136 S CA -0.660 57.731 58.200 0.320 0.000 1.012 136 S CB 1.511 65.082 63.200 0.619 0.000 0.926 136 S HN 0.111 nan 8.310 nan 0.000 0.539 137 R N -0.201 120.453 120.500 0.257 0.000 2.091 137 R HA -0.135 4.207 4.340 0.003 0.000 0.238 137 R C 1.987 178.468 176.300 0.303 0.000 1.136 137 R CA 1.942 58.179 56.100 0.228 0.000 0.959 137 R CB -0.504 29.900 30.300 0.173 0.000 0.856 137 R HN 0.885 nan 8.270 nan 0.000 0.437 138 W N 0.840 122.286 121.300 0.242 0.000 2.302 138 W HA -0.323 4.338 4.660 0.002 0.000 0.320 138 W C 1.981 178.606 176.519 0.176 0.000 1.241 138 W CA 1.634 59.112 57.345 0.223 0.000 1.264 138 W CB -0.951 28.692 29.460 0.306 0.000 1.154 138 W HN 0.124 nan 8.180 nan 0.000 0.483 139 Y N 1.887 122.108 120.300 -0.132 0.000 2.128 139 Y HA -0.323 4.229 4.550 0.003 0.000 0.284 139 Y C 2.337 178.098 175.900 -0.233 0.000 1.154 139 Y CA 2.676 60.533 58.100 -0.406 0.000 1.149 139 Y CB -0.872 37.494 38.460 -0.157 0.000 0.976 139 Y HN -0.067 nan 8.280 nan 0.000 0.505 140 N N 0.254 119.015 118.700 0.101 0.000 2.381 140 N HA -0.149 4.593 4.740 0.003 0.000 0.182 140 N C 1.634 177.111 175.510 -0.055 0.000 1.025 140 N CA 1.360 54.439 53.050 0.049 0.000 0.888 140 N CB -0.292 38.266 38.487 0.119 0.000 0.965 140 N HN 0.611 nan 8.380 nan 0.000 0.438 141 Q N -0.283 119.485 119.800 -0.052 0.000 2.046 141 Q HA -0.029 4.313 4.340 0.003 0.000 0.200 141 Q C 0.289 176.215 176.000 -0.122 0.000 0.975 141 Q CA 1.374 57.151 55.803 -0.043 0.000 0.836 141 Q CB 0.128 28.889 28.738 0.038 0.000 0.896 141 Q HN 0.372 nan 8.270 nan 0.000 0.428 142 T N -2.729 111.668 114.554 -0.260 0.000 3.418 142 T HA 0.268 4.620 4.350 0.003 0.000 0.315 142 T C -2.479 171.913 174.700 -0.512 0.000 1.447 142 T CA -1.588 60.336 62.100 -0.293 0.000 1.641 142 T CB 1.277 70.032 68.868 -0.189 0.000 0.904 142 T HN -0.047 nan 8.240 nan 0.000 0.640 143 P HA -0.005 nan 4.420 nan 0.000 0.222 143 P C 1.034 177.956 177.300 -0.630 0.000 1.153 143 P CA 0.680 63.241 63.100 -0.898 0.000 0.798 143 P CB 0.308 31.624 31.700 -0.640 0.000 0.796 144 N N 0.101 118.585 118.700 -0.361 0.000 2.250 144 N HA -0.080 4.662 4.740 0.003 0.000 0.181 144 N C 2.067 177.431 175.510 -0.243 0.000 1.017 144 N CA 0.649 53.549 53.050 -0.251 0.000 0.866 144 N CB -0.416 37.969 38.487 -0.170 0.000 0.985 144 N HN 0.180 nan 8.380 nan 0.000 0.429 145 R N 1.167 121.527 120.500 -0.235 0.000 2.066 145 R HA -0.002 4.340 4.340 0.003 0.000 0.232 145 R C 2.080 178.268 176.300 -0.186 0.000 1.131 145 R CA 1.398 57.405 56.100 -0.155 0.000 0.955 145 R CB -0.163 30.088 30.300 -0.081 0.000 0.851 145 R HN 0.119 nan 8.270 nan 0.000 0.432 146 A N 1.208 123.759 122.820 -0.449 0.000 1.933 146 A HA -0.156 4.166 4.320 0.003 0.000 0.218 146 A C 1.977 179.438 177.584 -0.205 0.000 1.175 146 A CA 1.498 53.158 52.037 -0.628 0.000 0.628 146 A CB -0.338 17.818 19.000 -1.408 0.000 0.814 146 A HN 0.344 nan 8.150 nan 0.000 0.444 147 K N -0.542 119.752 120.400 -0.176 0.000 2.032 147 K HA -0.160 4.162 4.320 0.003 0.000 0.209 147 K C 2.334 178.935 176.600 0.001 0.000 1.048 147 K CA 1.620 57.930 56.287 0.038 0.000 0.927 147 K CB -0.215 32.291 32.500 0.010 0.000 0.712 147 K HN 0.422 nan 8.250 nan 0.000 0.441 148 R N 0.411 120.849 120.500 -0.103 0.000 2.073 148 R HA -0.100 4.242 4.340 0.003 0.000 0.234 148 R C 2.362 178.688 176.300 0.042 0.000 1.134 148 R CA 1.291 57.285 56.100 -0.175 0.000 0.952 148 R CB -0.510 29.468 30.300 -0.537 0.000 0.850 148 R HN 0.014 nan 8.270 nan 0.000 0.433 149 V N 1.519 121.513 119.914 0.135 0.000 2.343 149 V HA -0.238 3.884 4.120 0.003 0.000 0.247 149 V C 2.279 178.482 176.094 0.182 0.000 1.051 149 V CA 1.716 64.120 62.300 0.173 0.000 1.036 149 V CB -0.389 31.619 31.823 0.309 0.000 0.654 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 I N -0.149 120.611 120.570 0.317 0.000 2.226 150 I HA -0.240 3.932 4.170 0.003 0.000 0.245 150 I C 2.542 178.801 176.117 0.236 0.000 1.100 150 I CA 1.820 63.352 61.300 0.387 0.000 1.374 150 I CB -0.644 37.562 38.000 0.342 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N 0.127 114.759 114.554 0.130 0.000 2.759 151 T HA -0.171 4.181 4.350 0.003 0.000 0.269 151 T C 1.880 176.591 174.700 0.019 0.000 1.042 151 T CA 2.041 64.180 62.100 0.065 0.000 1.140 151 T CB -0.325 68.561 68.868 0.030 0.000 0.864 151 T HN 0.407 nan 8.240 nan 0.000 0.455 152 T N 1.649 116.204 114.554 0.001 0.000 2.737 152 T HA -0.028 4.324 4.350 0.003 0.000 0.265 152 T C 1.584 176.179 174.700 -0.175 0.000 1.038 152 T CA 0.943 62.951 62.100 -0.154 0.000 1.144 152 T CB -0.514 68.234 68.868 -0.199 0.000 0.866 152 T HN 0.245 nan 8.240 nan 0.000 0.434 153 F N 1.448 121.349 119.950 -0.081 0.000 2.126 153 F HA -0.010 4.519 4.527 0.003 0.000 0.299 153 F C 2.595 178.293 175.800 -0.170 0.000 1.096 153 F CA 0.848 58.794 58.000 -0.090 0.000 1.255 153 F CB -0.456 38.575 39.000 0.051 0.000 0.997 153 F HN 0.005 nan 8.300 nan 0.000 0.479 154 R N -0.196 120.372 120.500 0.114 0.000 2.073 154 R HA -0.123 4.219 4.340 0.003 0.000 0.229 154 R C 2.031 178.198 176.300 -0.221 0.000 1.120 154 R CA 1.957 58.085 56.100 0.046 0.000 0.967 154 R CB -0.285 30.076 30.300 0.101 0.000 0.862 154 R HN 0.420 nan 8.270 nan 0.000 0.436 155 T N -4.731 109.682 114.554 -0.234 0.000 2.990 155 T HA 0.202 4.554 4.350 0.003 0.000 0.249 155 T C 1.213 175.694 174.700 -0.364 0.000 1.039 155 T CA 0.476 62.416 62.100 -0.267 0.000 1.036 155 T CB 0.740 69.525 68.868 -0.139 0.000 0.994 155 T HN 0.348 nan 8.240 nan 0.000 0.489 156 G N 2.041 110.588 108.800 -0.421 0.000 2.225 156 G HA2 -0.220 3.742 3.960 0.003 0.000 0.267 156 G HA3 -0.220 3.742 3.960 0.003 0.000 0.267 156 G C 0.218 174.885 174.900 -0.388 0.000 1.024 156 G CA 0.861 45.703 45.100 -0.430 0.000 0.784 156 G HN 1.286 nan 8.290 nan 0.000 0.507 157 T N -4.510 109.832 114.554 -0.353 0.000 2.926 157 T HA 0.576 4.928 4.350 0.003 0.000 0.289 157 T C 0.449 174.949 174.700 -0.334 0.000 1.054 157 T CA -0.611 61.318 62.100 -0.285 0.000 1.015 157 T CB 1.377 70.185 68.868 -0.099 0.000 1.167 157 T HN 0.295 nan 8.240 nan 0.000 0.526 158 W N 0.473 121.773 121.300 0.001 0.000 3.400 158 W HA 0.240 4.902 4.660 0.003 0.000 0.347 158 W C 0.911 177.489 176.519 0.098 0.000 1.218 158 W CA -0.600 56.777 57.345 0.053 0.000 1.837 158 W CB -0.092 29.374 29.460 0.010 0.000 1.067 158 W HN 0.756 nan 8.180 nan 0.000 0.701 159 D N 1.041 121.560 120.400 0.197 0.000 2.133 159 D HA -0.254 4.388 4.640 0.003 0.000 0.192 159 D C 2.266 178.637 176.300 0.118 0.000 1.001 159 D CA 2.117 56.195 54.000 0.129 0.000 0.844 159 D CB -0.640 40.192 40.800 0.054 0.000 0.944 159 D HN 0.178 nan 8.370 nan 0.000 0.447 160 A N -0.562 122.313 122.820 0.092 0.000 2.015 160 A HA -0.158 4.164 4.320 0.003 0.000 0.219 160 A C 1.928 179.411 177.584 -0.168 0.000 1.163 160 A CA 0.985 52.979 52.037 -0.071 0.000 0.646 160 A CB -0.782 18.107 19.000 -0.184 0.000 0.806 160 A HN 0.295 nan 8.150 nan 0.000 0.448 161 Y N 0.167 120.521 120.300 0.091 0.000 2.286 161 Y HA 0.052 4.604 4.550 0.003 0.000 0.293 161 Y C 1.463 177.382 175.900 0.031 0.000 1.124 161 Y CA 0.712 58.849 58.100 0.063 0.000 1.178 161 Y CB -0.099 38.419 38.460 0.097 0.000 1.010 161 Y HN 0.128 nan 8.280 nan 0.000 0.536 172 D N -1.029 118.755 120.400 -1.026 0.000 2.622 172 D HA 0.443 5.084 4.640 0.003 0.000 0.255 172 D C 0.234 176.354 176.300 -0.299 0.000 1.246 172 D CA -0.770 52.994 54.000 -0.392 0.000 0.795 172 D CB 1.303 42.000 40.800 -0.171 0.000 1.369 172 D HN 0.417 nan 8.370 nan 0.000 0.425 173 I N 0.327 120.892 120.570 -0.009 0.000 2.264 173 I HA -0.057 4.115 4.170 0.003 0.000 0.248 173 I C 1.418 177.481 176.117 -0.090 0.000 1.111 173 I CA 1.361 62.666 61.300 0.009 0.000 1.382 173 I CB -0.495 37.548 38.000 0.072 0.000 1.060 173 I HN 0.589 nan 8.210 nan 0.000 0.418 174 F N 1.304 121.156 119.950 -0.163 0.000 2.113 174 F HA -0.170 4.359 4.527 0.004 0.000 0.297 174 F C 2.424 178.099 175.800 -0.208 0.000 1.103 174 F CA 1.706 59.602 58.000 -0.172 0.000 1.248 174 F CB -0.229 38.698 39.000 -0.121 0.000 0.999 174 F HN 0.063 nan 8.300 nan 0.000 0.475 175 E N 0.055 120.202 120.200 -0.088 0.000 2.150 175 E HA -0.254 4.098 4.350 0.003 0.000 0.193 175 E C 2.292 178.714 176.600 -0.297 0.000 0.985 175 E CA 1.193 57.483 56.400 -0.184 0.000 0.814 175 E CB -0.666 28.918 29.700 -0.195 0.000 0.752 175 E HN 0.510 nan 8.360 nan 0.000 0.466 176 M N 0.297 119.656 119.600 -0.401 0.000 2.065 176 M HA -0.182 4.300 4.480 0.003 0.000 0.259 176 M C 2.153 178.274 176.300 -0.299 0.000 1.069 176 M CA 1.441 56.452 55.300 -0.481 0.000 1.110 176 M CB -0.099 32.218 32.600 -0.472 0.000 1.328 176 M HN 0.076 nan 8.290 nan 0.000 0.405 177 L N -0.487 120.512 121.223 -0.373 0.000 2.141 177 L HA -0.204 4.138 4.340 0.003 0.000 0.209 177 L C 2.601 179.232 176.870 -0.399 0.000 1.094 177 L CA 1.114 55.684 54.840 -0.450 0.000 0.763 177 L CB -0.594 41.017 42.059 -0.748 0.000 0.908 177 L HN 0.326 nan 8.230 nan 0.000 0.437 178 R N 0.082 120.328 120.500 -0.423 0.000 2.083 178 R HA -0.171 4.171 4.340 0.003 0.000 0.237 178 R C 2.279 178.486 176.300 -0.155 0.000 1.137 178 R CA 1.552 57.472 56.100 -0.299 0.000 0.951 178 R CB -0.459 29.705 30.300 -0.227 0.000 0.851 178 R HN 0.312 nan 8.270 nan 0.000 0.434 179 I N 0.904 121.413 120.570 -0.103 0.000 2.142 179 I HA -0.293 3.879 4.170 0.003 0.000 0.240 179 I C 1.699 177.820 176.117 0.007 0.000 1.078 179 I CA 1.380 62.676 61.300 -0.007 0.000 1.343 179 I CB -0.279 37.790 38.000 0.115 0.000 1.046 179 I HN 0.118 nan 8.210 nan 0.000 0.405 180 D N 0.330 120.744 120.400 0.023 0.000 2.144 180 D HA -0.135 4.506 4.640 0.003 0.000 0.200 180 D C 2.157 178.455 176.300 -0.003 0.000 0.978 180 D CA 0.929 54.950 54.000 0.036 0.000 0.833 180 D CB -0.185 40.664 40.800 0.083 0.000 0.961 180 D HN 0.315 nan 8.370 nan 0.000 0.470 181 E N 0.534 120.705 120.200 -0.049 0.000 2.152 181 E HA 0.068 4.420 4.350 0.003 0.000 0.192 181 E C 1.440 178.021 176.600 -0.031 0.000 0.983 181 E CA 0.712 57.095 56.400 -0.028 0.000 0.818 181 E CB -0.164 29.497 29.700 -0.066 0.000 0.758 181 E HN 0.246 nan 8.360 nan 0.000 0.467 182 G N 0.000 108.771 108.800 -0.048 0.000 5.446 182 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 182 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 182 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925