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 3ik5_1_C DATA FIRST_RESID 100 DATA SEQUENCE VSVRPKVPLR TMSYKLAIDM SHFIKEKGGL EGIYYSARRH RILDIYLEKE DATA SEQUENCE EGIIPDWQDY TSGPGIRYPK TFGWLWKLVP VNXXXXXXXX XXXXXXXXXX DATA SEQUENCE TSQWDDPWGE VLAWKFDPTL AYTYEAYVRY PEEFG 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 100 V HA 0.000 nan 4.120 nan 0.000 0.244 100 V C 0.000 176.096 176.094 0.004 0.000 1.182 100 V CA 0.000 62.303 62.300 0.005 0.000 1.235 100 V CB 0.000 31.828 31.823 0.007 0.000 1.184 101 S N -0.159 115.542 115.700 0.003 0.000 2.616 101 S HA 0.667 5.138 4.470 0.002 0.000 0.277 101 S C -0.346 174.254 174.600 0.000 0.000 1.234 101 S CA -0.400 57.801 58.200 0.001 0.000 1.028 101 S CB 1.507 64.707 63.200 0.000 0.000 0.988 101 S HN 0.746 nan 8.310 nan 0.000 0.522 102 V N 5.410 125.323 119.914 -0.001 0.000 2.599 102 V HA 0.199 4.320 4.120 0.002 0.000 0.300 102 V C 0.723 176.814 176.094 -0.006 0.000 1.034 102 V CA 0.352 62.650 62.300 -0.003 0.000 1.115 102 V CB -0.084 31.737 31.823 -0.003 0.000 0.934 102 V HN 0.739 nan 8.190 nan 0.000 0.485 103 R N 5.168 125.663 120.500 -0.009 0.000 2.604 103 R HA 0.511 4.852 4.340 0.002 0.000 0.287 103 R C -2.107 174.181 176.300 -0.019 0.000 0.970 103 R CA -1.590 54.502 56.100 -0.014 0.000 0.946 103 R CB 0.905 31.195 30.300 -0.016 0.000 1.127 103 R HN 0.588 nan 8.270 nan 0.000 0.473 104 P HA -0.032 nan 4.420 nan 0.000 0.270 104 P C -0.696 176.586 177.300 -0.030 0.000 1.221 104 P CA -0.107 62.979 63.100 -0.023 0.000 0.788 104 P CB 0.495 32.180 31.700 -0.024 0.000 0.904 105 K N -0.261 120.123 120.400 -0.027 0.000 2.126 105 K HA 0.431 4.752 4.320 0.002 0.000 0.257 105 K C -0.822 175.756 176.600 -0.038 0.000 1.007 105 K CA -0.880 55.389 56.287 -0.030 0.000 0.928 105 K CB 0.631 33.118 32.500 -0.022 0.000 1.013 105 K HN 0.157 nan 8.250 nan 0.000 0.473 106 V N 2.214 122.101 119.914 -0.044 0.000 2.448 106 V HA 0.242 4.363 4.120 0.002 0.000 0.295 106 V C -2.330 173.739 176.094 -0.041 0.000 1.025 106 V CA -2.207 60.062 62.300 -0.052 0.000 0.859 106 V CB 1.148 32.925 31.823 -0.076 0.000 0.988 106 V HN 0.791 nan 8.190 nan 0.000 0.431 107 P HA 0.094 nan 4.420 nan 0.000 0.258 107 P C 0.019 177.302 177.300 -0.028 0.000 1.187 107 P CA 0.202 63.285 63.100 -0.028 0.000 0.767 107 P CB 0.228 31.912 31.700 -0.028 0.000 0.770 108 L N 4.748 125.960 121.223 -0.018 0.000 2.492 108 L HA 0.193 4.534 4.340 0.002 0.000 0.280 108 L C 1.243 178.106 176.870 -0.011 0.000 1.240 108 L CA 0.492 55.325 54.840 -0.011 0.000 0.831 108 L CB 0.020 42.080 42.059 0.001 0.000 1.100 108 L HN 0.561 nan 8.230 nan 0.000 0.505 109 R N -0.552 119.943 120.500 -0.008 0.000 2.725 109 R HA 0.335 4.676 4.340 0.002 0.000 0.254 109 R C -1.129 175.171 176.300 0.000 0.000 1.076 109 R CA -0.861 55.235 56.100 -0.008 0.000 0.940 109 R CB 0.610 30.895 30.300 -0.025 0.000 1.260 109 R HN 0.551 nan 8.270 nan 0.000 0.466 110 T N -0.228 114.334 114.554 0.014 0.000 2.913 110 T HA 0.270 4.621 4.350 0.002 0.000 0.297 110 T C 0.528 175.228 174.700 -0.002 0.000 1.029 110 T CA -0.857 61.262 62.100 0.031 0.000 1.104 110 T CB 1.000 69.900 68.868 0.052 0.000 0.964 110 T HN 0.664 nan 8.240 nan 0.000 0.532 111 M N 4.235 123.823 119.600 -0.020 0.000 2.266 111 M HA 0.236 4.717 4.480 0.002 0.000 0.340 111 M C 0.417 176.711 176.300 -0.011 0.000 1.486 111 M CA -0.416 54.822 55.300 -0.103 0.000 1.209 111 M CB -0.074 32.344 32.600 -0.303 0.000 1.714 111 M HN 0.978 nan 8.290 nan 0.000 0.459 112 S N 4.552 120.253 115.700 0.002 0.000 2.661 112 S HA 0.123 4.594 4.470 0.002 0.000 0.265 112 S C 0.665 175.323 174.600 0.097 0.000 1.225 112 S CA -0.557 57.686 58.200 0.071 0.000 0.986 112 S CB 0.390 63.632 63.200 0.070 0.000 1.008 112 S HN 0.802 nan 8.310 nan 0.000 0.565 113 Y N 1.362 121.691 120.300 0.050 0.000 2.089 113 Y HA -0.077 4.473 4.550 0.002 0.000 0.282 113 Y C 2.450 178.365 175.900 0.024 0.000 1.139 113 Y CA 2.342 60.472 58.100 0.049 0.000 1.123 113 Y CB -0.606 37.916 38.460 0.103 0.000 0.980 113 Y HN 0.685 nan 8.280 nan 0.000 0.493 114 K N 0.483 120.857 120.400 -0.043 0.000 2.063 114 K HA -0.161 4.160 4.320 0.002 0.000 0.208 114 K C 1.978 178.505 176.600 -0.122 0.000 1.048 114 K CA 1.590 57.796 56.287 -0.134 0.000 0.928 114 K CB -0.959 31.563 32.500 0.037 0.000 0.713 114 K HN 0.433 nan 8.250 nan 0.000 0.442 115 L N 0.146 121.328 121.223 -0.069 0.000 2.141 115 L HA 0.021 4.362 4.340 0.002 0.000 0.209 115 L C 2.012 178.830 176.870 -0.087 0.000 1.094 115 L CA 1.980 56.775 54.840 -0.076 0.000 0.763 115 L CB -0.938 41.076 42.059 -0.077 0.000 0.908 115 L HN 0.235 nan 8.230 nan 0.000 0.437 116 A N -0.645 122.115 122.820 -0.099 0.000 1.897 116 A HA -0.113 4.208 4.320 0.002 0.000 0.215 116 A C 2.129 179.719 177.584 0.010 0.000 1.181 116 A CA 1.505 53.529 52.037 -0.022 0.000 0.620 116 A CB -0.559 18.444 19.000 0.005 0.000 0.821 116 A HN 0.359 nan 8.150 nan 0.000 0.443 117 I N 0.611 121.070 120.570 -0.184 0.000 2.179 117 I HA -0.201 3.970 4.170 0.002 0.000 0.242 117 I C 1.752 177.926 176.117 0.096 0.000 1.088 117 I CA 1.641 62.859 61.300 -0.137 0.000 1.357 117 I CB -1.451 36.380 38.000 -0.281 0.000 1.051 117 I HN 0.281 nan 8.210 nan 0.000 0.409 118 D N 0.557 120.993 120.400 0.060 0.000 2.097 118 D HA -0.157 4.484 4.640 0.002 0.000 0.195 118 D C 2.270 178.684 176.300 0.190 0.000 0.989 118 D CA 1.110 55.181 54.000 0.120 0.000 0.827 118 D CB -0.145 40.670 40.800 0.026 0.000 0.966 118 D HN 0.150 nan 8.370 nan 0.000 0.456 119 M N 0.531 120.223 119.600 0.152 0.000 2.229 119 M HA -0.044 4.437 4.480 0.002 0.000 0.264 119 M C 2.202 178.742 176.300 0.401 0.000 1.063 119 M CA 0.825 56.276 55.300 0.251 0.000 1.114 119 M CB -0.982 31.708 32.600 0.150 0.000 1.387 119 M HN -0.136 nan 8.290 nan 0.000 0.420 120 S N -0.483 115.398 115.700 0.302 0.000 2.345 120 S HA -0.147 4.324 4.470 0.002 0.000 0.220 120 S C 1.850 176.627 174.600 0.295 0.000 1.031 120 S CA 1.308 59.622 58.200 0.189 0.000 0.996 120 S CB -0.467 62.669 63.200 -0.106 0.000 0.882 120 S HN 0.542 nan 8.310 nan 0.000 0.445 121 H N -0.089 119.132 119.070 0.251 0.000 2.321 121 H HA -0.025 4.532 4.556 0.002 0.000 0.300 121 H C 1.870 177.267 175.328 0.115 0.000 1.087 121 H CA 1.736 57.858 56.048 0.123 0.000 1.319 121 H CB -0.353 29.463 29.762 0.089 0.000 1.379 121 H HN 0.371 nan 8.280 nan 0.000 0.501 122 F N 1.329 121.387 119.950 0.179 0.000 2.043 122 F HA -0.298 4.230 4.527 0.001 0.000 0.297 122 F C 2.091 177.943 175.800 0.086 0.000 1.118 122 F CA 1.764 59.829 58.000 0.108 0.000 1.202 122 F CB -0.610 38.449 39.000 0.099 0.000 0.965 122 F HN 0.074 nan 8.300 nan 0.000 0.482 123 I N 0.015 120.634 120.570 0.080 0.000 2.226 123 I HA -0.301 3.870 4.170 0.002 0.000 0.245 123 I C 2.413 178.476 176.117 -0.090 0.000 1.100 123 I CA 1.606 62.841 61.300 -0.108 0.000 1.374 123 I CB -0.611 37.366 38.000 -0.037 0.000 1.057 123 I HN 0.149 nan 8.210 nan 0.000 0.413 124 K N 1.829 122.291 120.400 0.104 0.000 2.020 124 K HA -0.235 4.086 4.320 0.002 0.000 0.212 124 K C 1.815 178.346 176.600 -0.116 0.000 1.050 124 K CA 1.904 58.215 56.287 0.039 0.000 0.929 124 K CB -0.307 31.940 32.500 -0.421 0.000 0.714 124 K HN 0.337 nan 8.250 nan 0.000 0.443 125 E N -0.038 120.080 120.200 -0.138 0.000 2.268 125 E HA -0.111 4.240 4.350 0.002 0.000 0.195 125 E C 1.771 178.267 176.600 -0.173 0.000 0.995 125 E CA 0.859 57.175 56.400 -0.141 0.000 0.836 125 E CB 0.024 29.662 29.700 -0.102 0.000 0.763 125 E HN 0.291 nan 8.360 nan 0.000 0.491 126 K N -0.502 119.746 120.400 -0.254 0.000 2.288 126 K HA -0.019 4.302 4.320 0.002 0.000 0.201 126 K C 1.156 177.654 176.600 -0.169 0.000 1.048 126 K CA 0.726 56.855 56.287 -0.263 0.000 0.956 126 K CB 0.249 32.511 32.500 -0.398 0.000 0.746 126 K HN 0.274 nan 8.250 nan 0.000 0.461 127 G N 0.880 109.599 108.800 -0.133 0.000 2.131 127 G HA2 -0.191 3.770 3.960 0.002 0.000 0.223 127 G HA3 -0.191 3.770 3.960 0.002 0.000 0.223 127 G C 0.218 175.059 174.900 -0.098 0.000 0.990 127 G CA -0.176 44.874 45.100 -0.083 0.000 0.671 127 G HN 0.488 nan 8.290 nan 0.000 0.521 128 G N -1.578 107.118 108.800 -0.174 0.000 2.477 128 G HA2 0.723 4.684 3.960 0.002 0.000 0.304 128 G HA3 0.723 4.684 3.960 0.002 0.000 0.304 128 G C 1.160 175.829 174.900 -0.384 0.000 1.175 128 G CA 0.084 45.016 45.100 -0.280 0.000 0.907 128 G HN 1.129 nan 8.290 nan 0.000 0.509 129 L N -2.008 118.942 121.223 -0.454 0.000 3.159 129 L HA -0.212 4.129 4.340 0.002 0.000 0.370 129 L C 1.156 178.031 176.870 0.009 0.000 1.458 129 L CA 1.703 56.190 54.840 -0.587 0.000 3.093 129 L CB -1.175 39.946 42.059 -1.564 0.000 1.152 129 L HN 0.637 nan 8.230 nan 0.000 0.779 130 E N 0.993 121.338 120.200 0.242 0.000 2.585 130 E HA 0.298 4.649 4.350 0.002 0.000 0.252 130 E C 1.160 177.937 176.600 0.295 0.000 0.981 130 E CA 1.534 58.219 56.400 0.475 0.000 0.943 130 E CB 0.223 30.151 29.700 0.381 0.000 0.923 130 E HN 0.460 nan 8.360 nan 0.000 0.486 131 G N 4.459 113.450 108.800 0.319 0.000 2.234 131 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 131 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 131 G C 0.298 175.388 174.900 0.316 0.000 0.987 131 G CA 0.107 45.358 45.100 0.252 0.000 0.625 131 G HN 0.514 nan 8.290 nan 0.000 0.532 132 I N 1.389 122.175 120.570 0.359 0.000 2.648 132 I HA 0.227 4.398 4.170 0.002 0.000 0.284 132 I C 0.961 177.387 176.117 0.514 0.000 1.153 132 I CA -1.175 60.373 61.300 0.415 0.000 1.426 132 I CB -0.401 37.816 38.000 0.362 0.000 1.381 132 I HN 0.026 nan 8.210 nan 0.000 0.571 133 Y N 5.958 126.370 120.300 0.188 0.000 2.511 133 Y HA 0.007 4.558 4.550 0.002 0.000 0.332 133 Y C 0.252 176.225 175.900 0.121 0.000 1.177 133 Y CA 0.029 58.204 58.100 0.125 0.000 1.422 133 Y CB -0.067 38.440 38.460 0.078 0.000 1.271 133 Y HN 0.409 nan 8.280 nan 0.000 0.550 134 Y N 2.695 122.936 120.300 -0.098 0.000 2.352 134 Y HA 0.585 5.137 4.550 0.002 0.000 0.326 134 Y C -0.168 175.648 175.900 -0.140 0.000 1.166 134 Y CA -0.457 57.422 58.100 -0.368 0.000 1.182 134 Y CB 1.140 39.103 38.460 -0.829 0.000 1.216 134 Y HN 0.624 nan 8.280 nan 0.000 0.474 135 S N 2.878 118.064 115.700 -0.857 0.000 2.596 135 S HA 0.636 5.107 4.470 0.002 0.000 0.270 135 S C 0.085 174.249 174.600 -0.727 0.000 1.155 135 S CA -0.457 57.417 58.200 -0.543 0.000 0.827 135 S CB 0.973 64.086 63.200 -0.145 0.000 1.130 135 S HN 1.133 nan 8.310 nan 0.000 0.467 136 A N 1.082 123.743 122.820 -0.265 0.000 2.024 136 A HA -0.032 4.289 4.320 0.002 0.000 0.220 136 A C 2.138 179.570 177.584 -0.253 0.000 1.164 136 A CA 1.692 53.649 52.037 -0.133 0.000 0.643 136 A CB -0.767 18.347 19.000 0.191 0.000 0.806 136 A HN 0.852 nan 8.150 nan 0.000 0.451 137 R N -0.561 119.636 120.500 -0.505 0.000 2.057 137 R HA -0.015 4.326 4.340 0.002 0.000 0.229 137 R C 2.282 178.335 176.300 -0.411 0.000 1.136 137 R CA 1.191 56.754 56.100 -0.896 0.000 0.952 137 R CB -0.235 29.210 30.300 -1.424 0.000 0.848 137 R HN 0.455 nan 8.270 nan 0.000 0.430 138 R N -0.979 119.361 120.500 -0.265 0.000 2.193 138 R HA -0.157 4.184 4.340 0.002 0.000 0.229 138 R C 2.115 178.504 176.300 0.149 0.000 1.110 138 R CA 1.489 57.568 56.100 -0.036 0.000 0.988 138 R CB -0.395 29.961 30.300 0.094 0.000 0.871 138 R HN 0.499 nan 8.270 nan 0.000 0.458 139 H N 0.675 119.707 119.070 -0.063 0.000 2.353 139 H HA -0.091 4.466 4.556 0.002 0.000 0.300 139 H C 2.280 177.650 175.328 0.069 0.000 1.090 139 H CA 1.773 57.907 56.048 0.144 0.000 1.327 139 H CB 0.169 29.954 29.762 0.039 0.000 1.383 139 H HN -0.013 nan 8.280 nan 0.000 0.508 140 R N 0.261 120.864 120.500 0.172 0.000 2.090 140 R HA -0.047 4.294 4.340 0.002 0.000 0.228 140 R C 2.288 178.598 176.300 0.016 0.000 1.110 140 R CA 1.341 57.491 56.100 0.084 0.000 0.973 140 R CB -0.128 30.164 30.300 -0.013 0.000 0.869 140 R HN 0.415 nan 8.270 nan 0.000 0.440 141 I N 0.920 121.484 120.570 -0.011 0.000 2.185 141 I HA -0.341 3.830 4.170 0.002 0.000 0.246 141 I C 2.216 178.357 176.117 0.039 0.000 1.088 141 I CA 1.025 62.323 61.300 -0.003 0.000 1.347 141 I CB -0.330 37.651 38.000 -0.032 0.000 1.041 141 I HN 0.273 nan 8.210 nan 0.000 0.415 142 L N 0.696 121.931 121.223 0.019 0.000 2.093 142 L HA -0.190 4.151 4.340 0.002 0.000 0.208 142 L C 1.958 178.922 176.870 0.156 0.000 1.085 142 L CA 1.932 56.801 54.840 0.050 0.000 0.755 142 L CB -0.822 41.229 42.059 -0.014 0.000 0.904 142 L HN 0.142 nan 8.230 nan 0.000 0.435 143 D N -0.133 120.284 120.400 0.029 0.000 2.104 143 D HA -0.211 4.430 4.640 0.002 0.000 0.194 143 D C 2.258 178.635 176.300 0.127 0.000 0.994 143 D CA 2.048 56.068 54.000 0.034 0.000 0.830 143 D CB -0.121 40.634 40.800 -0.075 0.000 0.959 143 D HN 0.450 nan 8.370 nan 0.000 0.452 144 I N -0.325 120.302 120.570 0.095 0.000 2.315 144 I HA -0.248 3.923 4.170 0.002 0.000 0.248 144 I C 2.300 178.482 176.117 0.108 0.000 1.117 144 I CA 0.622 61.972 61.300 0.083 0.000 1.404 144 I CB -0.304 37.730 38.000 0.057 0.000 1.071 144 I HN -0.015 nan 8.210 nan 0.000 0.419 145 Y N 2.029 122.348 120.300 0.031 0.000 2.089 145 Y HA -0.211 4.340 4.550 0.002 0.000 0.282 145 Y C 2.309 178.233 175.900 0.039 0.000 1.139 145 Y CA 1.732 59.849 58.100 0.028 0.000 1.123 145 Y CB -0.270 38.200 38.460 0.016 0.000 0.980 145 Y HN -0.030 nan 8.280 nan 0.000 0.493 146 L N 0.306 121.632 121.223 0.172 0.000 2.362 146 L HA -0.137 4.204 4.340 0.002 0.000 0.219 146 L C 2.361 179.215 176.870 -0.026 0.000 1.134 146 L CA 1.498 56.355 54.840 0.029 0.000 0.807 146 L CB -0.469 41.632 42.059 0.071 0.000 0.927 146 L HN 0.426 nan 8.230 nan 0.000 0.447 147 E N 0.178 120.396 120.200 0.029 0.000 2.102 147 E HA -0.127 4.224 4.350 0.002 0.000 0.190 147 E C 1.879 178.452 176.600 -0.045 0.000 0.971 147 E CA 0.431 56.839 56.400 0.014 0.000 0.821 147 E CB 0.396 30.129 29.700 0.055 0.000 0.777 147 E HN 0.171 nan 8.360 nan 0.000 0.460 148 K N 0.407 120.765 120.400 -0.069 0.000 2.243 148 K HA 0.004 4.325 4.320 0.002 0.000 0.201 148 K C 1.654 178.163 176.600 -0.152 0.000 1.051 148 K CA 0.676 56.910 56.287 -0.087 0.000 0.970 148 K CB 0.297 32.760 32.500 -0.061 0.000 0.755 148 K HN 0.144 nan 8.250 nan 0.000 0.465 149 E N 0.294 120.334 120.200 -0.267 0.000 2.364 149 E HA 0.009 4.360 4.350 0.002 0.000 0.196 149 E C 0.819 177.254 176.600 -0.275 0.000 0.990 149 E CA 0.509 56.703 56.400 -0.342 0.000 0.886 149 E CB 0.585 29.862 29.700 -0.706 0.000 0.866 149 E HN 0.229 nan 8.360 nan 0.000 0.493 150 E N -0.766 119.295 120.200 -0.232 0.000 2.639 150 E HA 0.171 4.522 4.350 0.002 0.000 0.225 150 E C 0.802 177.320 176.600 -0.135 0.000 0.921 150 E CA 0.478 56.758 56.400 -0.199 0.000 1.184 150 E CB 1.391 30.956 29.700 -0.225 0.000 1.160 150 E HN 0.206 nan 8.360 nan 0.000 0.547 151 G N 2.274 111.012 108.800 -0.103 0.000 2.143 151 G HA2 -0.236 3.725 3.960 0.002 0.000 0.248 151 G HA3 -0.236 3.725 3.960 0.002 0.000 0.248 151 G C 0.272 175.146 174.900 -0.043 0.000 0.991 151 G CA 0.091 45.154 45.100 -0.062 0.000 0.689 151 G HN 0.158 nan 8.290 nan 0.000 0.522 152 I N 1.377 121.918 120.570 -0.049 0.000 2.471 152 I HA 0.236 4.407 4.170 0.002 0.000 0.286 152 I C 1.431 177.599 176.117 0.085 0.000 1.079 152 I CA -0.983 60.299 61.300 -0.030 0.000 1.398 152 I CB 0.522 38.432 38.000 -0.151 0.000 1.403 152 I HN 0.073 nan 8.210 nan 0.000 0.530 153 I N 8.819 129.449 120.570 0.099 0.000 2.598 153 I HA 0.045 4.216 4.170 0.002 0.000 0.284 153 I C -1.764 174.500 176.117 0.244 0.000 1.140 153 I CA -1.311 60.067 61.300 0.130 0.000 1.420 153 I CB 0.160 38.215 38.000 0.092 0.000 1.387 153 I HN 0.294 nan 8.210 nan 0.000 0.553 154 P HA 0.036 nan 4.420 nan 0.000 0.235 154 P C -0.553 176.713 177.300 -0.057 0.000 1.765 154 P CA 0.182 63.302 63.100 0.033 0.000 1.034 154 P CB -0.231 31.468 31.700 -0.002 0.000 1.984 155 D N -0.890 119.512 120.400 0.004 0.000 2.594 155 D HA 0.000 4.641 4.640 0.002 0.000 0.256 155 D C 0.664 176.972 176.300 0.014 0.000 1.393 155 D CA -0.421 53.572 54.000 -0.012 0.000 0.797 155 D CB -0.667 40.166 40.800 0.055 0.000 1.110 155 D HN 0.340 nan 8.370 nan 0.000 0.495 156 W N -0.062 121.197 121.300 -0.068 0.000 2.792 156 W HA 0.300 4.961 4.660 0.001 0.000 0.262 156 W C 0.364 176.765 176.519 -0.196 0.000 1.212 156 W CA -0.325 56.952 57.345 -0.113 0.000 1.433 156 W CB -0.232 29.131 29.460 -0.163 0.000 1.004 156 W HN -0.065 nan 8.180 nan 0.000 0.608 157 Q N 2.663 121.742 119.800 -1.202 0.000 2.513 157 Q HA 0.076 4.417 4.340 0.002 0.000 0.227 157 Q C -1.425 174.275 176.000 -0.501 0.000 1.257 157 Q CA 0.353 55.441 55.803 -1.191 0.000 0.915 157 Q CB -0.158 27.508 28.738 -1.786 0.000 1.507 157 Q HN -0.119 nan 8.270 nan 0.000 0.543 158 D N 2.765 122.913 120.400 -0.421 0.000 2.696 158 D HA 0.257 4.898 4.640 0.002 0.000 0.251 158 D C -1.511 174.634 176.300 -0.259 0.000 1.188 158 D CA -0.266 53.614 54.000 -0.199 0.000 0.876 158 D CB 0.722 41.474 40.800 -0.080 0.000 1.334 158 D HN 0.307 nan 8.370 nan 0.000 0.540 159 Y N -0.017 120.364 120.300 0.136 0.000 2.631 159 Y HA 0.419 4.969 4.550 0.001 0.000 0.328 159 Y C 1.158 177.099 175.900 0.068 0.000 1.118 159 Y CA -0.986 57.195 58.100 0.136 0.000 1.206 159 Y CB 1.000 39.509 38.460 0.082 0.000 1.337 159 Y HN 0.173 nan 8.280 nan 0.000 0.515 160 T N -2.221 112.486 114.554 0.255 0.000 2.907 160 T HA 0.111 4.462 4.350 0.002 0.000 0.298 160 T C 1.184 175.893 174.700 0.014 0.000 1.017 160 T CA -0.110 62.040 62.100 0.083 0.000 1.118 160 T CB 1.188 70.094 68.868 0.063 0.000 0.948 160 T HN 0.817 nan 8.240 nan 0.000 0.531 161 S N 2.434 118.127 115.700 -0.011 0.000 2.374 161 S HA 0.222 4.693 4.470 0.002 0.000 0.227 161 S C 1.464 176.160 174.600 0.159 0.000 1.037 161 S CA 0.473 58.745 58.200 0.119 0.000 1.024 161 S CB -1.416 61.889 63.200 0.177 0.000 0.861 161 S HN 2.162 nan 8.310 nan 0.000 0.456 162 G N 0.726 109.413 108.800 -0.188 0.000 2.483 162 G HA2 0.138 4.099 3.960 0.002 0.000 0.521 162 G HA3 0.138 4.099 3.960 0.002 0.000 0.521 162 G C -3.182 171.082 174.900 -1.060 0.000 1.278 162 G CA -0.567 44.210 45.100 -0.539 0.000 0.965 162 G HN 0.465 nan 8.290 nan 0.000 0.504 163 P HA 0.557 nan 4.420 nan 0.000 0.318 163 P C 1.269 178.276 177.300 -0.488 0.000 1.309 163 P CA 1.434 63.906 63.100 -1.048 0.000 0.736 163 P CB -0.015 31.172 31.700 -0.855 0.000 1.440 164 G N -1.185 107.429 108.800 -0.310 0.000 2.539 164 G HA2 -0.240 3.721 3.960 0.002 0.000 0.256 164 G HA3 -0.240 3.721 3.960 0.002 0.000 0.256 164 G C -0.322 174.455 174.900 -0.205 0.000 1.233 164 G CA -0.230 44.755 45.100 -0.191 0.000 0.936 164 G HN 0.579 nan 8.290 nan 0.000 0.571 165 I N 2.105 122.566 120.570 -0.181 0.000 2.618 165 I HA 0.211 4.382 4.170 0.002 0.000 0.284 165 I C 0.651 176.523 176.117 -0.407 0.000 1.146 165 I CA -0.136 60.959 61.300 -0.342 0.000 1.425 165 I CB 0.521 38.244 38.000 -0.461 0.000 1.383 165 I HN 0.260 nan 8.210 nan 0.000 0.562 166 R N 6.861 127.116 120.500 -0.409 0.000 2.215 166 R HA 0.364 4.705 4.340 0.002 0.000 0.336 166 R C -1.147 175.081 176.300 -0.122 0.000 0.996 166 R CA -0.707 55.256 56.100 -0.228 0.000 0.847 166 R CB 0.098 30.242 30.300 -0.260 0.000 1.127 166 R HN 0.396 nan 8.270 nan 0.000 0.465 167 Y N 2.869 123.315 120.300 0.243 0.000 2.320 167 Y HA 0.302 4.852 4.550 0.001 0.000 0.324 167 Y C -1.636 174.532 175.900 0.447 0.000 1.190 167 Y CA -2.589 55.714 58.100 0.338 0.000 1.215 167 Y CB 0.684 39.348 38.460 0.341 0.000 1.221 167 Y HN 0.375 nan 8.280 nan 0.000 0.486 168 P HA 0.089 nan 4.420 nan 0.000 0.271 168 P C -0.046 177.571 177.300 0.528 0.000 1.226 168 P CA -0.096 63.314 63.100 0.517 0.000 0.765 168 P CB 0.757 32.810 31.700 0.589 0.000 0.835 169 K N 0.771 121.408 120.400 0.395 0.000 2.296 169 K HA 0.031 4.352 4.320 0.002 0.000 0.200 169 K C 0.217 177.176 176.600 0.598 0.000 1.048 169 K CA 0.889 57.492 56.287 0.526 0.000 0.966 169 K CB 0.030 32.637 32.500 0.177 0.000 0.754 169 K HN 0.459 nan 8.250 nan 0.000 0.466 170 T N 1.651 116.454 114.554 0.415 0.000 2.738 170 T HA 0.133 4.484 4.350 0.002 0.000 0.298 170 T C -0.587 174.309 174.700 0.327 0.000 0.962 170 T CA -0.467 61.853 62.100 0.366 0.000 0.972 170 T CB 0.103 69.156 68.868 0.309 0.000 0.928 170 T HN -0.024 nan 8.240 nan 0.000 0.474 171 F N 3.288 123.246 119.950 0.014 0.000 2.578 171 F HA 0.427 4.955 4.527 0.002 0.000 0.381 171 F C 1.300 177.212 175.800 0.188 0.000 1.069 171 F CA 1.152 59.058 58.000 -0.157 0.000 1.231 171 F CB -0.063 38.613 39.000 -0.539 0.000 1.086 171 F HN 0.782 nan 8.300 nan 0.000 0.564 172 G N 4.910 113.484 108.800 -0.376 0.000 2.541 172 G HA2 -0.263 3.698 3.960 0.002 0.000 0.201 172 G HA3 -0.263 3.698 3.960 0.002 0.000 0.201 172 G C -0.032 174.790 174.900 -0.130 0.000 1.026 172 G CA -0.209 44.685 45.100 -0.343 0.000 0.687 172 G HN 0.728 nan 8.290 nan 0.000 0.492 173 W N 2.868 124.094 121.300 -0.122 0.000 2.381 173 W HA 0.511 5.172 4.660 0.001 0.000 0.321 173 W C 0.321 176.832 176.519 -0.012 0.000 1.407 173 W CA -0.053 57.302 57.345 0.016 0.000 1.274 173 W CB 0.258 29.827 29.460 0.182 0.000 1.310 173 W HN 0.139 nan 8.180 nan 0.000 0.551 174 L N 6.733 127.591 121.223 -0.608 0.000 2.848 174 L HA 0.172 4.513 4.340 0.002 0.000 0.240 174 L C -0.807 175.435 176.870 -1.046 0.000 1.232 174 L CA -0.144 54.188 54.840 -0.847 0.000 1.031 174 L CB -0.483 40.876 42.059 -1.167 0.000 1.338 174 L HN 0.313 nan 8.230 nan 0.000 0.509 175 W N 1.919 122.776 121.300 -0.739 0.000 2.538 175 W HA 0.442 5.102 4.660 0.001 0.000 0.322 175 W C 0.122 176.755 176.519 0.188 0.000 1.028 175 W CA -0.715 56.481 57.345 -0.249 0.000 1.228 175 W CB 1.418 30.750 29.460 -0.213 0.000 1.356 175 W HN -0.092 nan 8.180 nan 0.000 0.452 176 K N 1.891 122.469 120.400 0.297 0.000 2.306 176 K HA 0.862 5.183 4.320 0.002 0.000 0.236 176 K C -1.045 175.540 176.600 -0.025 0.000 1.013 176 K CA -0.994 55.390 56.287 0.161 0.000 0.857 176 K CB 1.711 34.184 32.500 -0.044 0.000 1.214 176 K HN 0.449 nan 8.250 nan 0.000 0.449 177 L N 2.035 123.078 121.223 -0.299 0.000 2.287 177 L HA 0.437 4.778 4.340 0.002 0.000 0.287 177 L C -0.531 176.120 176.870 -0.366 0.000 1.022 177 L CA -1.209 53.333 54.840 -0.498 0.000 0.814 177 L CB 1.601 43.138 42.059 -0.871 0.000 1.217 177 L HN 0.539 nan 8.230 nan 0.000 0.420 178 V N 1.599 121.348 119.914 -0.275 0.000 2.604 178 V HA 0.646 4.767 4.120 0.002 0.000 0.305 178 V C -2.609 173.368 176.094 -0.194 0.000 1.043 178 V CA -2.710 59.463 62.300 -0.212 0.000 0.888 178 V CB 1.561 33.300 31.823 -0.141 0.000 0.995 178 V HN 0.450 nan 8.190 nan 0.000 0.429 179 P HA 0.227 nan 4.420 nan 0.000 0.267 179 P C -0.482 176.742 177.300 -0.128 0.000 1.200 179 P CA 0.110 63.126 63.100 -0.140 0.000 0.772 179 P CB 0.751 32.386 31.700 -0.108 0.000 0.855 180 V N 4.048 123.878 119.914 -0.139 0.000 2.532 180 V HA 0.370 4.491 4.120 0.002 0.000 0.295 180 V C 0.218 176.276 176.094 -0.060 0.000 1.041 180 V CA -0.347 61.879 62.300 -0.123 0.000 0.926 180 V CB 0.739 32.432 31.823 -0.216 0.000 0.992 180 V HN 0.745 nan 8.190 nan 0.000 0.457 201 S N -0.314 115.380 115.700 -0.010 0.000 2.638 201 S HA 0.432 4.903 4.470 0.002 0.000 0.298 201 S C 0.539 175.071 174.600 -0.114 0.000 1.111 201 S CA -0.631 57.545 58.200 -0.040 0.000 1.027 201 S CB 1.547 64.779 63.200 0.053 0.000 1.064 201 S HN 0.688 nan 8.310 nan 0.000 0.525 202 Q N 1.533 121.164 119.800 -0.282 0.000 2.444 202 Q HA 0.090 4.431 4.340 0.002 0.000 0.206 202 Q C 0.175 175.913 176.000 -0.436 0.000 0.948 202 Q CA 0.498 56.065 55.803 -0.393 0.000 0.946 202 Q CB 0.021 28.445 28.738 -0.523 0.000 1.027 202 Q HN 0.838 nan 8.270 nan 0.000 0.513 203 W N 0.657 121.931 121.300 -0.043 0.000 3.278 203 W HA 0.112 4.773 4.660 0.001 0.000 0.308 203 W C 0.080 176.562 176.519 -0.061 0.000 1.253 203 W CA -1.011 56.297 57.345 -0.061 0.000 1.759 203 W CB 0.627 30.049 29.460 -0.063 0.000 1.093 203 W HN -0.100 nan 8.180 nan 0.000 0.648 204 D N 0.975 121.439 120.400 0.108 0.000 2.368 204 D HA -0.039 4.602 4.640 0.002 0.000 0.240 204 D C -0.212 176.124 176.300 0.060 0.000 1.169 204 D CA 0.234 54.279 54.000 0.075 0.000 0.906 204 D CB 0.587 41.409 40.800 0.036 0.000 1.187 204 D HN -0.152 nan 8.370 nan 0.000 0.435 205 D N 0.567 121.013 120.400 0.076 0.000 2.417 205 D HA 0.065 4.706 4.640 0.002 0.000 0.250 205 D C -1.703 174.613 176.300 0.027 0.000 1.166 205 D CA -1.196 52.856 54.000 0.087 0.000 0.881 205 D CB 1.096 41.971 40.800 0.126 0.000 1.164 205 D HN -0.024 nan 8.370 nan 0.000 0.467 206 P HA -0.094 nan 4.420 nan 0.000 0.216 206 P C 0.654 177.814 177.300 -0.233 0.000 1.150 206 P CA 1.114 64.087 63.100 -0.212 0.000 0.837 206 P CB -0.025 31.447 31.700 -0.380 0.000 0.786 207 W N -0.778 120.509 121.300 -0.022 0.000 2.961 207 W HA 0.246 4.906 4.660 -0.001 0.000 0.240 207 W C 1.334 177.840 176.519 -0.022 0.000 1.305 207 W CA 0.645 57.974 57.345 -0.027 0.000 1.465 207 W CB -0.873 28.564 29.460 -0.039 0.000 1.135 207 W HN 0.009 nan 8.180 nan 0.000 0.688 208 G N 1.145 110.026 108.800 0.135 0.000 2.225 208 G HA2 -0.326 3.635 3.960 0.002 0.000 0.267 208 G HA3 -0.326 3.635 3.960 0.002 0.000 0.267 208 G C -0.090 174.865 174.900 0.092 0.000 1.024 208 G CA -0.078 45.075 45.100 0.088 0.000 0.784 208 G HN 0.384 nan 8.290 nan 0.000 0.507 209 E N -0.816 119.449 120.200 0.108 0.000 2.191 209 E HA 0.477 4.828 4.350 0.002 0.000 0.274 209 E C 0.108 176.721 176.600 0.022 0.000 0.948 209 E CA -0.994 55.438 56.400 0.053 0.000 0.802 209 E CB 2.246 31.968 29.700 0.036 0.000 1.137 209 E HN 0.054 nan 8.360 nan 0.000 0.397 210 V N 4.804 124.708 119.914 -0.016 0.000 2.427 210 V HA 0.125 4.246 4.120 0.002 0.000 0.268 210 V C 0.115 176.117 176.094 -0.152 0.000 1.046 210 V CA 0.043 62.305 62.300 -0.063 0.000 0.970 210 V CB -0.130 31.647 31.823 -0.076 0.000 1.001 210 V HN 0.466 nan 8.190 nan 0.000 0.476 211 L N 4.563 125.698 121.223 -0.146 0.000 2.331 211 L HA 0.915 5.256 4.340 0.002 0.000 0.275 211 L C 0.171 176.874 176.870 -0.277 0.000 1.022 211 L CA -0.434 54.275 54.840 -0.218 0.000 0.812 211 L CB 1.839 43.764 42.059 -0.224 0.000 1.257 211 L HN 0.707 nan 8.230 nan 0.000 0.435 212 A N 1.574 124.222 122.820 -0.286 0.000 2.515 212 A HA 0.554 4.875 4.320 0.002 0.000 0.298 212 A C -1.455 176.081 177.584 -0.080 0.000 1.059 212 A CA -0.573 51.364 52.037 -0.166 0.000 0.698 212 A CB 1.200 20.102 19.000 -0.163 0.000 1.289 212 A HN 0.613 nan 8.150 nan 0.000 0.404 213 W N 1.308 122.669 121.300 0.102 0.000 2.170 213 W HA 0.465 5.127 4.660 0.002 0.000 0.336 213 W C 0.372 177.051 176.519 0.267 0.000 1.283 213 W CA 0.362 57.830 57.345 0.205 0.000 1.224 213 W CB 1.023 30.638 29.460 0.259 0.000 1.132 213 W HN 0.729 nan 8.180 nan 0.000 0.571 214 K N 3.476 124.204 120.400 0.547 0.000 2.565 214 K HA 0.188 4.509 4.320 0.002 0.000 0.251 214 K C -1.366 175.222 176.600 -0.020 0.000 0.956 214 K CA -0.733 55.704 56.287 0.250 0.000 0.809 214 K CB 1.182 33.729 32.500 0.079 0.000 1.267 214 K HN 0.174 nan 8.250 nan 0.000 0.438 215 F N 3.601 123.200 119.950 -0.585 0.000 2.467 215 F HA 0.232 4.760 4.527 0.003 0.000 0.362 215 F C -0.228 175.231 175.800 -0.567 0.000 1.090 215 F CA 0.352 57.686 58.000 -1.109 0.000 1.202 215 F CB 0.721 38.925 39.000 -1.327 0.000 1.113 215 F HN 0.453 nan 8.300 nan 0.000 0.541 216 D N 8.639 128.390 120.400 -1.081 0.000 2.440 216 D HA 0.327 4.968 4.640 0.002 0.000 0.252 216 D C -2.149 173.615 176.300 -0.894 0.000 1.180 216 D CA -2.322 51.257 54.000 -0.701 0.000 0.894 216 D CB 2.006 42.591 40.800 -0.358 0.000 1.111 216 D HN 0.186 nan 8.370 nan 0.000 0.544 217 P HA -0.075 nan 4.420 nan 0.000 0.218 217 P C 1.320 178.399 177.300 -0.369 0.000 1.149 217 P CA 0.935 63.766 63.100 -0.448 0.000 0.817 217 P CB 0.336 32.002 31.700 -0.056 0.000 0.785 218 T N 0.135 114.472 114.554 -0.361 0.000 2.760 218 T HA -0.146 4.205 4.350 0.002 0.000 0.269 218 T C 1.431 175.691 174.700 -0.733 0.000 1.047 218 T CA 1.038 62.790 62.100 -0.579 0.000 1.139 218 T CB -0.942 67.754 68.868 -0.286 0.000 0.855 218 T HN 0.139 nan 8.240 nan 0.000 0.471 219 L N 0.496 121.440 121.223 -0.463 0.000 2.633 219 L HA 0.084 4.425 4.340 0.002 0.000 0.235 219 L C 2.559 179.182 176.870 -0.412 0.000 1.163 219 L CA 0.143 54.785 54.840 -0.330 0.000 0.859 219 L CB -0.518 41.392 42.059 -0.248 0.000 0.973 219 L HN 0.222 nan 8.230 nan 0.000 0.451 220 A N -0.228 122.327 122.820 -0.440 0.000 2.072 220 A HA -0.089 4.232 4.320 0.002 0.000 0.216 220 A C 1.498 179.091 177.584 0.016 0.000 1.156 220 A CA 0.816 52.708 52.037 -0.241 0.000 0.701 220 A CB -0.189 18.801 19.000 -0.016 0.000 0.816 220 A HN 0.607 nan 8.150 nan 0.000 0.458 221 Y N -3.350 117.028 120.300 0.130 0.000 2.728 221 Y HA 0.461 5.012 4.550 0.002 0.000 0.256 221 Y C -0.272 175.811 175.900 0.306 0.000 1.112 221 Y CA -0.456 57.817 58.100 0.288 0.000 1.240 221 Y CB -0.411 38.147 38.460 0.162 0.000 1.337 221 Y HN -0.064 nan 8.280 nan 0.000 0.559 222 T N 1.243 115.868 114.554 0.118 0.000 2.881 222 T HA 0.163 4.514 4.350 0.002 0.000 0.291 222 T C -1.563 173.345 174.700 0.347 0.000 0.990 222 T CA -0.382 61.823 62.100 0.175 0.000 0.976 222 T CB 0.987 69.844 68.868 -0.018 0.000 0.970 222 T HN 0.116 nan 8.240 nan 0.000 0.438 223 Y N 3.801 124.229 120.300 0.213 0.000 2.930 223 Y HA 0.188 4.740 4.550 0.004 0.000 0.386 223 Y C 1.586 177.542 175.900 0.095 0.000 1.185 223 Y CA -1.471 56.757 58.100 0.213 0.000 1.922 223 Y CB -0.562 37.891 38.460 -0.012 0.000 2.006 223 Y HN 0.653 nan 8.280 nan 0.000 0.431 224 E N 0.998 121.340 120.200 0.236 0.000 2.136 224 E HA -0.308 4.043 4.350 0.002 0.000 0.202 224 E C 2.191 178.718 176.600 -0.121 0.000 1.019 224 E CA 1.486 57.824 56.400 -0.104 0.000 0.819 224 E CB -0.289 29.208 29.700 -0.339 0.000 0.739 224 E HN 0.634 nan 8.360 nan 0.000 0.458 225 A N 0.633 123.604 122.820 0.251 0.000 1.883 225 A HA -0.227 4.094 4.320 0.002 0.000 0.217 225 A C 2.149 179.922 177.584 0.315 0.000 1.186 225 A CA 1.770 54.077 52.037 0.450 0.000 0.624 225 A CB -0.859 18.610 19.000 0.782 0.000 0.822 225 A HN 0.377 nan 8.150 nan 0.000 0.444 226 Y N 0.584 120.739 120.300 -0.242 0.000 2.395 226 Y HA -0.020 4.533 4.550 0.004 0.000 0.293 226 Y C 2.270 177.931 175.900 -0.398 0.000 1.123 226 Y CA 1.433 59.114 58.100 -0.699 0.000 1.227 226 Y CB 0.022 37.487 38.460 -1.658 0.000 1.012 226 Y HN 0.187 nan 8.280 nan 0.000 0.552 227 V N -1.762 117.961 119.914 -0.317 0.000 3.041 227 V HA -0.011 4.110 4.120 0.002 0.000 0.260 227 V C 1.854 177.718 176.094 -0.383 0.000 1.105 227 V CA 1.485 63.592 62.300 -0.321 0.000 1.125 227 V CB -0.400 31.322 31.823 -0.170 0.000 0.730 227 V HN 0.277 nan 8.190 nan 0.000 0.479 228 R N -0.918 119.311 120.500 -0.451 0.000 2.167 228 R HA 0.282 4.623 4.340 0.002 0.000 0.201 228 R C 0.079 175.833 176.300 -0.910 0.000 1.024 228 R CA 0.661 56.305 56.100 -0.761 0.000 1.053 228 R CB 0.222 29.901 30.300 -1.034 0.000 0.987 228 R HN 0.631 nan 8.270 nan 0.000 0.493 229 Y N 0.489 120.757 120.300 -0.054 0.000 2.477 229 Y HA 0.294 4.844 4.550 -0.000 0.000 0.340 229 Y C -1.979 173.963 175.900 0.071 0.000 0.987 229 Y CA -2.406 55.706 58.100 0.020 0.000 1.127 229 Y CB 0.955 39.474 38.460 0.098 0.000 1.139 229 Y HN -0.026 nan 8.280 nan 0.000 0.637 230 P HA -0.221 nan 4.420 nan 0.000 0.221 230 P C 1.040 178.431 177.300 0.151 0.000 1.145 230 P CA 1.590 64.517 63.100 -0.289 0.000 0.795 230 P CB 0.449 31.755 31.700 -0.658 0.000 0.775 231 E N 1.004 121.287 120.200 0.138 0.000 2.347 231 E HA -0.158 4.192 4.350 0.002 0.000 0.196 231 E C 1.190 177.892 176.600 0.170 0.000 1.008 231 E CA 0.872 57.357 56.400 0.142 0.000 0.852 231 E CB -0.730 29.029 29.700 0.098 0.000 0.783 231 E HN 0.376 nan 8.360 nan 0.000 0.505 232 E N -0.109 120.215 120.200 0.206 0.000 2.502 232 E HA 0.101 4.452 4.350 0.002 0.000 0.194 232 E C -0.606 175.921 176.600 -0.122 0.000 1.062 232 E CA -0.061 56.357 56.400 0.030 0.000 0.867 232 E CB 0.012 29.686 29.700 -0.044 0.000 0.888 232 E HN 0.146 nan 8.360 nan 0.000 0.510 233 F N 0.242 120.272 119.950 0.133 0.000 2.443 233 F HA 0.499 5.026 4.527 -0.000 0.000 0.335 233 F C 0.950 176.818 175.800 0.114 0.000 1.104 233 F CA -0.849 57.240 58.000 0.147 0.000 1.013 233 F CB 1.699 40.835 39.000 0.227 0.000 1.136 233 F HN -0.222 nan 8.300 nan 0.000 0.470 234 G N 0.000 108.942 108.800 0.236 0.000 5.446 234 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 234 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 234 G CA 0.000 45.194 45.100 0.156 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925