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 2wkb_1_C DATA FIRST_RESID 1 DATA SEQUENCE PXCELITNIS IPDDKAQNTL SEIEDAISNI LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSLLADKI TKILSNHLSV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 4 E N 4.655 124.741 120.200 -0.190 0.000 2.224 4 E HA 0.605 4.979 4.350 0.041 0.000 0.265 4 E C -1.359 175.079 176.600 -0.270 0.000 0.878 4 E CA -0.894 55.397 56.400 -0.181 0.000 0.759 4 E CB 1.945 31.562 29.700 -0.138 0.000 1.164 4 E HN 0.586 nan 8.360 nan 0.000 0.414 5 L N 4.710 125.793 121.223 -0.233 0.000 2.257 5 L HA 0.477 4.841 4.340 0.041 0.000 0.290 5 L C -1.379 175.292 176.870 -0.331 0.000 1.044 5 L CA -0.393 54.256 54.840 -0.320 0.000 0.810 5 L CB 0.601 42.469 42.059 -0.318 0.000 1.193 5 L HN 0.666 nan 8.230 nan 0.000 0.425 6 I N 4.952 125.369 120.570 -0.255 0.000 2.389 6 I HA 0.513 4.708 4.170 0.041 0.000 0.288 6 I C -0.084 175.953 176.117 -0.134 0.000 0.999 6 I CA -0.278 60.947 61.300 -0.126 0.000 1.129 6 I CB 1.856 39.902 38.000 0.076 0.000 1.288 6 I HN 0.665 nan 8.210 nan 0.000 0.444 7 T N 2.968 117.438 114.554 -0.140 0.000 2.932 7 T HA 0.234 4.609 4.350 0.041 0.000 0.318 7 T C -0.043 174.699 174.700 0.070 0.000 1.265 7 T CA -0.758 61.293 62.100 -0.083 0.000 1.036 7 T CB 1.122 69.865 68.868 -0.209 0.000 1.209 7 T HN 0.688 nan 8.240 nan 0.000 0.484 8 N N 3.060 121.839 118.700 0.133 0.000 2.314 8 N HA 0.196 4.960 4.740 0.041 0.000 0.200 8 N C 0.003 175.726 175.510 0.356 0.000 1.135 8 N CA -0.078 53.077 53.050 0.175 0.000 0.835 8 N CB -0.372 38.193 38.487 0.130 0.000 0.989 8 N HN 0.570 nan 8.380 nan 0.000 0.478 9 I N 0.431 121.194 120.570 0.322 0.000 2.325 9 I HA 0.108 4.303 4.170 0.041 0.000 0.291 9 I C 0.240 176.518 176.117 0.268 0.000 1.019 9 I CA -0.692 60.775 61.300 0.278 0.000 1.302 9 I CB 1.248 39.360 38.000 0.188 0.000 1.401 9 I HN 0.017 nan 8.210 nan 0.000 0.485 10 S N 8.078 123.797 115.700 0.031 0.000 2.489 10 S HA 0.663 5.158 4.470 0.041 0.000 0.277 10 S C -0.416 174.083 174.600 -0.170 0.000 1.230 10 S CA -0.553 57.427 58.200 -0.367 0.000 1.053 10 S CB 0.084 62.983 63.200 -0.502 0.000 0.955 10 S HN 0.480 nan 8.310 nan 0.000 0.488 11 I N 1.995 122.429 120.570 -0.225 0.000 2.865 11 I HA 0.674 4.868 4.170 0.041 0.000 0.302 11 I C -2.870 173.087 176.117 -0.268 0.000 1.140 11 I CA -3.024 58.146 61.300 -0.216 0.000 1.021 11 I CB 1.587 39.462 38.000 -0.207 0.000 1.233 11 I HN 0.329 nan 8.210 nan 0.000 0.427 12 P HA 0.147 nan 4.420 nan 0.000 0.270 12 P C -0.238 176.948 177.300 -0.190 0.000 1.223 12 P CA -0.066 62.939 63.100 -0.159 0.000 0.785 12 P CB 0.565 32.202 31.700 -0.105 0.000 0.923 13 D N 0.614 120.926 120.400 -0.147 0.000 2.144 13 D HA -0.164 4.501 4.640 0.041 0.000 0.199 13 D C 1.360 177.586 176.300 -0.122 0.000 0.984 13 D CA 1.323 55.239 54.000 -0.139 0.000 0.834 13 D CB -0.372 40.377 40.800 -0.084 0.000 0.955 13 D HN 0.557 nan 8.370 nan 0.000 0.465 14 D N 0.972 121.316 120.400 -0.092 0.000 2.144 14 D HA -0.186 4.479 4.640 0.041 0.000 0.200 14 D C 1.827 178.085 176.300 -0.070 0.000 0.978 14 D CA 0.945 54.904 54.000 -0.068 0.000 0.833 14 D CB -0.359 40.412 40.800 -0.047 0.000 0.961 14 D HN 0.210 nan 8.370 nan 0.000 0.470 15 K N 0.776 121.123 120.400 -0.088 0.000 2.103 15 K HA 0.033 4.378 4.320 0.041 0.000 0.204 15 K C 2.215 178.742 176.600 -0.122 0.000 1.052 15 K CA 0.999 57.249 56.287 -0.061 0.000 0.945 15 K CB -0.132 32.333 32.500 -0.058 0.000 0.722 15 K HN 0.081 nan 8.250 nan 0.000 0.443 16 A N 1.253 123.911 122.820 -0.271 0.000 1.883 16 A HA -0.198 4.147 4.320 0.041 0.000 0.217 16 A C 2.088 179.575 177.584 -0.161 0.000 1.186 16 A CA 1.401 53.200 52.037 -0.398 0.000 0.624 16 A CB -0.560 18.052 19.000 -0.647 0.000 0.822 16 A HN 0.377 nan 8.150 nan 0.000 0.444 17 Q N 0.080 119.812 119.800 -0.115 0.000 2.096 17 Q HA -0.165 4.200 4.340 0.041 0.000 0.204 17 Q C 1.784 177.753 176.000 -0.051 0.000 0.982 17 Q CA 1.590 57.356 55.803 -0.062 0.000 0.850 17 Q CB -0.574 28.134 28.738 -0.049 0.000 0.901 17 Q HN 0.679 nan 8.270 nan 0.000 0.422 18 N N -0.119 118.554 118.700 -0.044 0.000 2.188 18 N HA -0.081 4.684 4.740 0.041 0.000 0.184 18 N C 1.781 177.239 175.510 -0.086 0.000 1.018 18 N CA 1.424 54.462 53.050 -0.020 0.000 0.858 18 N CB -0.446 38.070 38.487 0.047 0.000 0.989 18 N HN 0.212 nan 8.380 nan 0.000 0.426 19 T N 1.932 116.392 114.554 -0.157 0.000 2.708 19 T HA -0.003 4.372 4.350 0.041 0.000 0.266 19 T C 2.132 176.724 174.700 -0.179 0.000 1.037 19 T CA 0.745 62.644 62.100 -0.334 0.000 1.146 19 T CB -0.285 68.456 68.868 -0.212 0.000 0.865 19 T HN 0.128 nan 8.240 nan 0.000 0.435 20 L N 0.852 122.030 121.223 -0.075 0.000 2.083 20 L HA -0.087 4.278 4.340 0.041 0.000 0.209 20 L C 2.873 179.708 176.870 -0.058 0.000 1.083 20 L CA 1.085 55.897 54.840 -0.046 0.000 0.752 20 L CB -0.625 41.430 42.059 -0.007 0.000 0.899 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 S N -0.190 115.476 115.700 -0.057 0.000 2.368 21 S HA -0.200 4.295 4.470 0.041 0.000 0.225 21 S C 1.852 176.422 174.600 -0.049 0.000 1.030 21 S CA 1.424 59.597 58.200 -0.045 0.000 0.999 21 S CB -0.094 63.086 63.200 -0.034 0.000 0.844 21 S HN 0.443 nan 8.310 nan 0.000 0.459 22 E N 0.383 120.540 120.200 -0.072 0.000 2.077 22 E HA -0.086 4.288 4.350 0.041 0.000 0.193 22 E C 2.064 178.626 176.600 -0.062 0.000 0.989 22 E CA 1.426 57.787 56.400 -0.065 0.000 0.800 22 E CB -0.255 29.390 29.700 -0.091 0.000 0.746 22 E HN 0.579 nan 8.360 nan 0.000 0.452 23 I N 1.256 121.776 120.570 -0.083 0.000 2.226 23 I HA -0.265 3.930 4.170 0.041 0.000 0.245 23 I C 2.215 178.305 176.117 -0.045 0.000 1.100 23 I CA 1.226 62.487 61.300 -0.066 0.000 1.374 23 I CB -0.259 37.692 38.000 -0.082 0.000 1.057 23 I HN 0.096 nan 8.210 nan 0.000 0.413 24 E N 0.723 120.897 120.200 -0.043 0.000 2.085 24 E HA -0.251 4.124 4.350 0.041 0.000 0.194 24 E C 1.678 178.264 176.600 -0.025 0.000 0.994 24 E CA 1.492 57.873 56.400 -0.032 0.000 0.801 24 E CB -0.058 29.621 29.700 -0.035 0.000 0.743 24 E HN 0.438 nan 8.360 nan 0.000 0.453 25 D N 0.033 120.418 120.400 -0.025 0.000 2.149 25 D HA -0.073 4.592 4.640 0.041 0.000 0.201 25 D C 1.832 178.125 176.300 -0.012 0.000 0.972 25 D CA 1.100 55.090 54.000 -0.018 0.000 0.835 25 D CB -0.237 40.554 40.800 -0.016 0.000 0.966 25 D HN 0.162 nan 8.370 nan 0.000 0.476 26 A N 0.673 123.485 122.820 -0.013 0.000 1.908 26 A HA -0.168 4.177 4.320 0.041 0.000 0.218 26 A C 2.336 179.920 177.584 0.000 0.000 1.181 26 A CA 1.017 53.050 52.037 -0.006 0.000 0.627 26 A CB -0.757 18.239 19.000 -0.008 0.000 0.818 26 A HN 0.211 nan 8.150 nan 0.000 0.445 27 I N -0.262 120.308 120.570 -0.000 0.000 2.179 27 I HA -0.240 3.955 4.170 0.041 0.000 0.242 27 I C 2.728 178.848 176.117 0.004 0.000 1.088 27 I CA 1.489 62.795 61.300 0.009 0.000 1.357 27 I CB -0.298 37.707 38.000 0.008 0.000 1.051 27 I HN 0.247 nan 8.210 nan 0.000 0.409 28 S N 0.639 116.337 115.700 -0.003 0.000 2.348 28 S HA -0.244 4.251 4.470 0.041 0.000 0.221 28 S C 1.760 176.358 174.600 -0.003 0.000 1.033 28 S CA 2.074 60.272 58.200 -0.004 0.000 1.010 28 S CB -0.631 62.564 63.200 -0.009 0.000 0.891 28 S HN 0.496 nan 8.310 nan 0.000 0.442 29 N N 1.298 119.996 118.700 -0.004 0.000 2.069 29 N HA -0.107 4.658 4.740 0.041 0.000 0.191 29 N C 1.550 177.059 175.510 -0.003 0.000 1.031 29 N CA 1.569 54.617 53.050 -0.003 0.000 0.852 29 N CB -0.219 38.267 38.487 -0.002 0.000 1.018 29 N HN 0.240 nan 8.380 nan 0.000 0.423 30 I N 0.111 120.681 120.570 -0.001 0.000 2.315 30 I HA -0.111 4.083 4.170 0.041 0.000 0.248 30 I C 1.903 178.015 176.117 -0.008 0.000 1.117 30 I CA 0.746 62.044 61.300 -0.003 0.000 1.404 30 I CB -1.271 36.729 38.000 0.001 0.000 1.071 30 I HN 0.313 nan 8.210 nan 0.000 0.419 31 L N 1.716 122.937 121.223 -0.005 0.000 2.599 31 L HA 0.285 4.650 4.340 0.041 0.000 0.230 31 L C 1.493 178.359 176.870 -0.006 0.000 1.141 31 L CA 0.733 55.569 54.840 -0.007 0.000 0.877 31 L CB -0.747 41.311 42.059 -0.000 0.000 1.009 31 L HN 0.408 nan 8.230 nan 0.000 0.447 32 G N 0.792 109.588 108.800 -0.006 0.000 2.337 32 G HA2 -0.390 3.595 3.960 0.041 0.000 0.290 32 G HA3 -0.390 3.595 3.960 0.041 0.000 0.290 32 G C 0.348 175.246 174.900 -0.003 0.000 1.003 32 G CA 1.074 46.171 45.100 -0.005 0.000 0.825 32 G HN 0.683 nan 8.290 nan 0.000 0.509 33 K N -0.710 119.689 120.400 -0.001 0.000 2.502 33 K HA 0.750 5.095 4.320 0.041 0.000 0.257 33 K C -3.009 173.592 176.600 0.002 0.000 0.938 33 K CA -2.280 54.008 56.287 0.002 0.000 0.819 33 K CB 2.987 35.491 32.500 0.006 0.000 1.333 33 K HN -0.032 nan 8.250 nan 0.000 0.434 34 P HA -0.009 nan 4.420 nan 0.000 0.272 34 P C 0.243 177.541 177.300 -0.003 0.000 1.223 34 P CA -0.557 62.539 63.100 -0.006 0.000 0.784 34 P CB 0.911 32.605 31.700 -0.010 0.000 0.923 35 V N -0.770 119.134 119.914 -0.016 0.000 2.055 35 V HA 0.390 4.535 4.120 0.041 0.000 0.248 35 V C 0.813 176.891 176.094 -0.028 0.000 1.476 35 V CA -1.014 61.279 62.300 -0.012 0.000 1.417 35 V CB -1.386 30.428 31.823 -0.015 0.000 1.465 35 V HN 0.619 nan 8.190 nan 0.000 0.502 36 A N 3.750 126.580 122.820 0.017 0.000 2.526 36 A HA 0.424 4.769 4.320 0.041 0.000 0.267 36 A C 0.403 178.080 177.584 0.154 0.000 1.095 36 A CA 0.135 52.215 52.037 0.072 0.000 0.775 36 A CB -1.109 18.052 19.000 0.268 0.000 1.036 36 A HN 1.254 nan 8.150 nan 0.000 0.510 37 Y N -0.931 119.364 120.300 -0.007 0.000 4.366 37 Y HA -0.199 4.372 4.550 0.037 0.000 0.236 37 Y C 0.469 176.365 175.900 -0.005 0.000 1.142 37 Y CA 0.768 58.864 58.100 -0.006 0.000 2.024 37 Y CB -2.305 36.150 38.460 -0.008 0.000 1.621 37 Y HN 0.756 nan 8.280 nan 0.000 0.694 38 I N 1.020 121.620 120.570 0.050 0.000 2.581 38 I HA 0.288 4.483 4.170 0.041 0.000 0.288 38 I C 0.519 176.648 176.117 0.022 0.000 1.047 38 I CA -0.330 60.991 61.300 0.036 0.000 1.374 38 I CB 0.567 38.572 38.000 0.009 0.000 1.423 38 I HN 0.131 nan 8.210 nan 0.000 0.549 39 M N 6.628 126.242 119.600 0.023 0.000 2.363 39 M HA 0.351 4.856 4.480 0.041 0.000 0.343 39 M C -0.285 176.012 176.300 -0.005 0.000 1.165 39 M CA -0.378 54.931 55.300 0.014 0.000 1.046 39 M CB 1.767 34.381 32.600 0.023 0.000 1.648 39 M HN 0.705 nan 8.290 nan 0.000 0.452 40 S N 1.907 117.602 115.700 -0.007 0.000 2.627 40 S HA 0.842 5.337 4.470 0.041 0.000 0.283 40 S C -1.204 173.396 174.600 -0.000 0.000 1.127 40 S CA -0.848 57.342 58.200 -0.018 0.000 0.863 40 S CB 2.435 65.620 63.200 -0.024 0.000 1.121 40 S HN 0.747 nan 8.310 nan 0.000 0.479 41 N N -0.778 117.921 118.700 -0.001 0.000 2.745 41 N HA 0.375 5.140 4.740 0.041 0.000 0.256 41 N C -2.569 172.976 175.510 0.058 0.000 1.268 41 N CA -0.485 52.587 53.050 0.035 0.000 0.887 41 N CB 1.541 40.040 38.487 0.021 0.000 1.575 41 N HN 0.771 nan 8.380 nan 0.000 0.496 42 Y N 1.404 121.694 120.300 -0.017 0.000 2.388 42 Y HA 0.391 4.964 4.550 0.039 0.000 0.328 42 Y C -1.039 174.883 175.900 0.037 0.000 0.963 42 Y CA -0.773 57.324 58.100 -0.004 0.000 1.240 42 Y CB 0.832 39.286 38.460 -0.010 0.000 1.118 42 Y HN 0.420 nan 8.280 nan 0.000 0.484 43 D N 5.444 125.835 120.400 -0.016 0.000 2.473 43 D HA 0.057 4.721 4.640 0.041 0.000 0.226 43 D C -1.237 175.114 176.300 0.085 0.000 1.089 43 D CA -0.337 53.702 54.000 0.064 0.000 0.883 43 D CB 0.033 40.840 40.800 0.012 0.000 1.029 43 D HN 0.496 nan 8.370 nan 0.000 0.517 44 Y N 3.808 124.164 120.300 0.093 0.000 2.587 44 Y HA 0.185 4.759 4.550 0.040 0.000 0.344 44 Y C -0.518 175.419 175.900 0.061 0.000 1.061 44 Y CA 0.141 58.303 58.100 0.102 0.000 1.370 44 Y CB 0.351 38.921 38.460 0.183 0.000 1.163 44 Y HN 0.228 nan 8.280 nan 0.000 0.527 45 Q N 7.194 126.803 119.800 -0.318 0.000 2.523 45 Q HA 0.110 4.475 4.340 0.041 0.000 0.251 45 Q C 0.819 176.567 176.000 -0.421 0.000 1.033 45 Q CA -0.412 55.197 55.803 -0.324 0.000 0.746 45 Q CB 1.293 29.966 28.738 -0.108 0.000 1.189 45 Q HN 0.892 nan 8.270 nan 0.000 0.508 46 K N 0.048 120.036 120.400 -0.687 0.000 2.211 46 K HA -0.084 4.261 4.320 0.041 0.000 0.204 46 K C 0.697 177.213 176.600 -0.140 0.000 1.047 46 K CA 1.134 57.162 56.287 -0.431 0.000 0.935 46 K CB 0.304 32.603 32.500 -0.334 0.000 0.728 46 K HN 0.119 nan 8.250 nan 0.000 0.452 47 N N 0.885 119.513 118.700 -0.120 0.000 2.336 47 N HA 0.030 4.795 4.740 0.041 0.000 0.189 47 N C -0.193 175.299 175.510 -0.029 0.000 1.113 47 N CA -0.119 52.898 53.050 -0.054 0.000 0.858 47 N CB 0.068 38.525 38.487 -0.049 0.000 0.970 47 N HN 0.135 nan 8.380 nan 0.000 0.471 48 L N 1.870 123.083 121.223 -0.016 0.000 2.499 48 L HA 0.045 4.410 4.340 0.041 0.000 0.273 48 L C 0.177 177.066 176.870 0.033 0.000 1.195 48 L CA 0.553 55.411 54.840 0.030 0.000 0.882 48 L CB 0.224 42.345 42.059 0.104 0.000 1.133 48 L HN -0.023 nan 8.230 nan 0.000 0.483 49 R N 4.384 124.873 120.500 -0.017 0.000 2.803 49 R HA 0.640 5.005 4.340 0.041 0.000 0.276 49 R C -1.546 174.651 176.300 -0.172 0.000 0.978 49 R CA -0.704 55.350 56.100 -0.077 0.000 0.939 49 R CB 2.001 32.255 30.300 -0.077 0.000 1.179 49 R HN 0.520 nan 8.270 nan 0.000 0.472 50 F N 0.229 119.878 119.950 -0.502 0.000 2.588 50 F HA 0.224 4.776 4.527 0.042 0.000 0.314 50 F C -0.395 175.160 175.800 -0.410 0.000 1.134 50 F CA -0.876 56.713 58.000 -0.685 0.000 0.961 50 F CB 1.910 40.050 39.000 -1.434 0.000 1.239 50 F HN 0.660 nan 8.300 nan 0.000 0.448 51 S N 3.404 118.584 115.700 -0.868 0.000 3.635 51 S HA -0.082 4.413 4.470 0.041 0.000 0.328 51 S C 0.989 175.362 174.600 -0.379 0.000 1.135 51 S CA 1.412 59.169 58.200 -0.738 0.000 0.942 51 S CB -1.849 60.824 63.200 -0.879 0.000 0.930 51 S HN 2.397 nan 8.310 nan 0.000 0.512 52 G N -0.400 108.234 108.800 -0.277 0.000 2.143 52 G HA2 -0.231 3.754 3.960 0.041 0.000 0.248 52 G HA3 -0.231 3.754 3.960 0.041 0.000 0.248 52 G C -0.093 174.730 174.900 -0.128 0.000 0.991 52 G CA 0.704 45.700 45.100 -0.172 0.000 0.689 52 G HN 1.568 nan 8.290 nan 0.000 0.522 53 S N -1.022 114.599 115.700 -0.131 0.000 2.536 53 S HA 0.604 5.099 4.470 0.041 0.000 0.287 53 S C 0.403 174.977 174.600 -0.042 0.000 1.101 53 S CA -0.008 58.149 58.200 -0.071 0.000 0.950 53 S CB 1.508 64.674 63.200 -0.056 0.000 1.056 53 S HN 0.378 nan 8.310 nan 0.000 0.481 54 N N 2.524 121.218 118.700 -0.011 0.000 2.276 54 N HA 0.132 4.897 4.740 0.041 0.000 0.212 54 N C -0.128 175.415 175.510 0.056 0.000 1.127 54 N CA -0.054 53.008 53.050 0.019 0.000 0.834 54 N CB 0.163 38.657 38.487 0.012 0.000 1.014 54 N HN 0.537 nan 8.380 nan 0.000 0.491 55 E N -0.136 120.099 120.200 0.059 0.000 2.409 55 E HA 0.137 4.512 4.350 0.041 0.000 0.257 55 E C 0.472 177.157 176.600 0.141 0.000 1.150 55 E CA -0.112 56.340 56.400 0.087 0.000 0.942 55 E CB 0.084 29.829 29.700 0.075 0.000 0.979 55 E HN 0.320 nan 8.360 nan 0.000 0.447 56 G N 1.145 110.031 108.800 0.143 0.000 2.138 56 G HA2 0.024 4.009 3.960 0.041 0.000 0.244 56 G HA3 0.024 4.009 3.960 0.041 0.000 0.244 56 G C -0.761 174.286 174.900 0.246 0.000 1.166 56 G CA 0.548 45.750 45.100 0.170 0.000 0.902 56 G HN 0.384 nan 8.290 nan 0.000 0.460 57 Y N 1.656 121.998 120.300 0.070 0.000 2.519 57 Y HA 0.500 5.075 4.550 0.041 0.000 0.336 57 Y C -1.040 174.871 175.900 0.019 0.000 1.089 57 Y CA -1.804 56.324 58.100 0.047 0.000 1.025 57 Y CB 1.502 39.996 38.460 0.056 0.000 1.318 57 Y HN 0.730 nan 8.280 nan 0.000 0.452 58 C N 7.606 126.440 119.300 -0.776 0.000 2.431 58 C HA 0.700 5.184 4.460 0.041 0.000 0.321 58 C C -1.711 172.788 174.990 -0.818 0.000 1.202 58 C CA -0.750 57.879 59.018 -0.647 0.000 1.398 58 C CB -0.470 27.083 27.740 -0.312 0.000 2.047 58 C HN 0.685 nan 8.230 nan 0.000 0.465 59 F N 6.630 126.139 119.950 -0.735 0.000 2.427 59 F HA 0.737 5.287 4.527 0.039 0.000 0.346 59 F C -0.734 174.895 175.800 -0.285 0.000 1.120 59 F CA -0.882 56.858 58.000 -0.433 0.000 1.033 59 F CB 1.404 40.297 39.000 -0.179 0.000 1.126 59 F HN 0.369 nan 8.300 nan 0.000 0.462 60 V N 7.439 126.964 119.914 -0.648 0.000 2.384 60 V HA 0.485 4.630 4.120 0.041 0.000 0.287 60 V C -0.347 175.168 176.094 -0.966 0.000 1.020 60 V CA -0.807 61.082 62.300 -0.684 0.000 0.850 60 V CB 1.447 33.004 31.823 -0.443 0.000 0.987 60 V HN 0.741 nan 8.190 nan 0.000 0.436 61 R N 4.592 124.544 120.500 -0.914 0.000 2.343 61 R HA 0.692 5.057 4.340 0.041 0.000 0.320 61 R C -1.647 174.396 176.300 -0.430 0.000 0.956 61 R CA -0.637 55.034 56.100 -0.715 0.000 0.836 61 R CB 1.044 30.968 30.300 -0.626 0.000 1.151 61 R HN 0.647 nan 8.270 nan 0.000 0.450 62 L N 3.800 124.776 121.223 -0.411 0.000 2.298 62 L HA 0.430 4.795 4.340 0.041 0.000 0.284 62 L C -0.467 176.344 176.870 -0.098 0.000 1.013 62 L CA -0.232 54.458 54.840 -0.250 0.000 0.824 62 L CB 2.148 44.040 42.059 -0.279 0.000 1.221 62 L HN 0.599 nan 8.230 nan 0.000 0.418 63 T N 0.897 115.421 114.554 -0.050 0.000 2.809 63 T HA 0.307 4.682 4.350 0.041 0.000 0.284 63 T C 0.313 175.021 174.700 0.014 0.000 0.992 63 T CA -0.675 61.422 62.100 -0.005 0.000 0.957 63 T CB 1.342 70.204 68.868 -0.009 0.000 0.942 63 T HN 0.553 nan 8.240 nan 0.000 0.439 64 S N 1.914 117.631 115.700 0.030 0.000 3.614 64 S HA -0.147 4.348 4.470 0.041 0.000 0.360 64 S C 0.218 174.832 174.600 0.023 0.000 1.023 64 S CA 0.190 58.402 58.200 0.021 0.000 1.114 64 S CB -1.638 61.566 63.200 0.007 0.000 0.907 64 S HN 0.693 nan 8.310 nan 0.000 0.470 65 I N 1.495 122.088 120.570 0.039 0.000 2.312 65 I HA 0.536 4.731 4.170 0.041 0.000 0.290 65 I C 0.906 177.043 176.117 0.034 0.000 1.008 65 I CA -0.234 61.089 61.300 0.039 0.000 1.226 65 I CB 1.424 39.456 38.000 0.053 0.000 1.371 65 I HN 0.319 nan 8.210 nan 0.000 0.468 66 G N 3.815 112.624 108.800 0.016 0.000 2.416 66 G HA2 0.664 4.649 3.960 0.041 0.000 0.329 66 G HA3 0.664 4.649 3.960 0.041 0.000 0.329 66 G C -0.532 174.367 174.900 -0.000 0.000 1.173 66 G CA -0.657 44.443 45.100 0.001 0.000 0.929 66 G HN 0.715 nan 8.290 nan 0.000 0.475 67 G N 0.881 109.675 108.800 -0.010 0.000 2.470 67 G HA2 0.574 4.559 3.960 0.041 0.000 0.320 67 G HA3 0.574 4.559 3.960 0.041 0.000 0.320 67 G C -0.516 174.358 174.900 -0.043 0.000 1.245 67 G CA -0.564 44.522 45.100 -0.024 0.000 0.935 67 G HN 0.570 nan 8.290 nan 0.000 0.476 68 I N 1.632 122.162 120.570 -0.066 0.000 2.530 68 I HA 0.518 4.713 4.170 0.041 0.000 0.297 68 I C -0.982 175.039 176.117 -0.160 0.000 1.011 68 I CA -1.087 60.130 61.300 -0.139 0.000 1.107 68 I CB 1.968 39.846 38.000 -0.203 0.000 1.285 68 I HN 0.337 nan 8.210 nan 0.000 0.436 69 N N 4.038 122.629 118.700 -0.183 0.000 2.494 69 N HA 0.386 5.151 4.740 0.041 0.000 0.270 69 N C 0.721 176.134 175.510 -0.160 0.000 1.285 69 N CA -0.831 52.130 53.050 -0.148 0.000 0.812 69 N CB 1.626 40.058 38.487 -0.093 0.000 1.557 69 N HN 0.360 nan 8.380 nan 0.000 0.487 70 R N -0.158 120.269 120.500 -0.122 0.000 2.117 70 R HA -0.034 4.331 4.340 0.041 0.000 0.243 70 R C 0.666 176.912 176.300 -0.090 0.000 1.143 70 R CA 1.255 57.292 56.100 -0.106 0.000 0.968 70 R CB -0.680 29.578 30.300 -0.069 0.000 0.863 70 R HN 0.348 nan 8.270 nan 0.000 0.444 71 S N 0.569 116.223 115.700 -0.076 0.000 2.593 71 S HA 0.033 4.528 4.470 0.041 0.000 0.217 71 S C 1.054 175.613 174.600 -0.070 0.000 0.966 71 S CA 0.258 58.422 58.200 -0.059 0.000 0.914 71 S CB -0.012 63.161 63.200 -0.045 0.000 0.776 71 S HN 0.374 nan 8.310 nan 0.000 0.523 72 N N 2.426 121.065 118.700 -0.103 0.000 2.684 72 N HA -0.012 4.752 4.740 0.041 0.000 0.220 72 N C 1.412 176.826 175.510 -0.161 0.000 1.037 72 N CA 1.058 54.037 53.050 -0.119 0.000 0.975 72 N CB -0.255 38.153 38.487 -0.133 0.000 1.426 72 N HN 0.296 nan 8.380 nan 0.000 0.450 73 N N 0.111 118.639 118.700 -0.286 0.000 2.166 73 N HA -0.126 4.639 4.740 0.041 0.000 0.186 73 N C 1.609 177.000 175.510 -0.198 0.000 1.019 73 N CA 1.720 54.490 53.050 -0.467 0.000 0.856 73 N CB -1.022 36.805 38.487 -1.101 0.000 0.993 73 N HN 0.244 nan 8.380 nan 0.000 0.426 74 S N -0.018 115.606 115.700 -0.126 0.000 2.383 74 S HA -0.059 4.436 4.470 0.041 0.000 0.229 74 S C 1.766 176.368 174.600 0.004 0.000 1.030 74 S CA 0.451 58.636 58.200 -0.026 0.000 1.002 74 S CB -0.449 62.735 63.200 -0.026 0.000 0.829 74 S HN 0.194 nan 8.310 nan 0.000 0.467 75 L N 1.083 122.297 121.223 -0.016 0.000 2.013 75 L HA -0.001 4.364 4.340 0.041 0.000 0.212 75 L C 2.444 179.327 176.870 0.021 0.000 1.073 75 L CA 1.625 56.464 54.840 -0.002 0.000 0.753 75 L CB -1.403 40.647 42.059 -0.015 0.000 0.890 75 L HN 0.444 nan 8.230 nan 0.000 0.432 76 L N -0.444 120.799 121.223 0.032 0.000 2.017 76 L HA -0.126 4.239 4.340 0.041 0.000 0.208 76 L C 2.529 179.468 176.870 0.116 0.000 1.073 76 L CA 2.124 57.014 54.840 0.085 0.000 0.745 76 L CB -1.134 41.009 42.059 0.141 0.000 0.894 76 L HN 0.235 nan 8.230 nan 0.000 0.432 77 A N -0.867 122.059 122.820 0.177 0.000 1.940 77 A HA -0.296 4.048 4.320 0.041 0.000 0.219 77 A C 2.120 179.735 177.584 0.052 0.000 1.176 77 A CA 1.990 54.107 52.037 0.134 0.000 0.631 77 A CB -0.983 18.128 19.000 0.185 0.000 0.814 77 A HN 0.594 nan 8.150 nan 0.000 0.446 78 D N -0.497 119.930 120.400 0.046 0.000 2.097 78 D HA -0.171 4.494 4.640 0.041 0.000 0.195 78 D C 1.941 178.255 176.300 0.023 0.000 0.989 78 D CA 1.614 55.632 54.000 0.030 0.000 0.827 78 D CB -0.129 40.686 40.800 0.025 0.000 0.966 78 D HN 0.203 nan 8.370 nan 0.000 0.456 79 K N 0.486 120.900 120.400 0.023 0.000 2.057 79 K HA 0.001 4.346 4.320 0.041 0.000 0.207 79 K C 2.253 178.857 176.600 0.008 0.000 1.049 79 K CA 0.919 57.216 56.287 0.017 0.000 0.931 79 K CB -0.703 31.806 32.500 0.015 0.000 0.714 79 K HN 0.300 nan 8.250 nan 0.000 0.440 80 I N 0.128 120.696 120.570 -0.002 0.000 2.252 80 I HA -0.248 3.947 4.170 0.041 0.000 0.245 80 I C 1.773 177.874 176.117 -0.026 0.000 1.102 80 I CA 1.396 62.677 61.300 -0.032 0.000 1.385 80 I CB -0.405 37.557 38.000 -0.065 0.000 1.064 80 I HN 0.151 nan 8.210 nan 0.000 0.414 81 T N 0.866 115.412 114.554 -0.013 0.000 2.720 81 T HA -0.187 4.187 4.350 0.041 0.000 0.268 81 T C 1.892 176.604 174.700 0.020 0.000 1.037 81 T CA 1.261 63.361 62.100 -0.001 0.000 1.144 81 T CB -0.166 68.709 68.868 0.011 0.000 0.864 81 T HN 0.313 nan 8.240 nan 0.000 0.444 82 K N 0.579 120.994 120.400 0.026 0.000 2.057 82 K HA -0.011 4.334 4.320 0.041 0.000 0.207 82 K C 2.266 178.907 176.600 0.067 0.000 1.049 82 K CA 1.204 57.515 56.287 0.041 0.000 0.931 82 K CB -0.414 32.107 32.500 0.036 0.000 0.714 82 K HN 0.353 nan 8.250 nan 0.000 0.440 83 I N 1.268 121.874 120.570 0.060 0.000 2.226 83 I HA -0.290 3.905 4.170 0.041 0.000 0.245 83 I C 2.246 178.444 176.117 0.135 0.000 1.100 83 I CA 1.229 62.591 61.300 0.102 0.000 1.374 83 I CB -0.254 37.735 38.000 -0.018 0.000 1.057 83 I HN 0.101 nan 8.210 nan 0.000 0.413 84 L N 0.179 121.434 121.223 0.053 0.000 2.072 84 L HA -0.156 4.209 4.340 0.041 0.000 0.205 84 L C 2.785 179.707 176.870 0.088 0.000 1.079 84 L CA 1.568 56.442 54.840 0.057 0.000 0.752 84 L CB -0.678 41.377 42.059 -0.006 0.000 0.906 84 L HN 0.357 nan 8.230 nan 0.000 0.436 85 S N -0.423 115.318 115.700 0.069 0.000 2.428 85 S HA -0.167 4.328 4.470 0.041 0.000 0.230 85 S C 1.765 176.404 174.600 0.065 0.000 1.014 85 S CA 1.182 59.419 58.200 0.062 0.000 0.957 85 S CB -0.447 62.782 63.200 0.048 0.000 0.784 85 S HN 0.428 nan 8.310 nan 0.000 0.499 86 N N 2.108 120.860 118.700 0.085 0.000 2.051 86 N HA -0.155 4.610 4.740 0.041 0.000 0.192 86 N C 1.798 177.317 175.510 0.014 0.000 1.049 86 N CA 2.097 55.170 53.050 0.039 0.000 0.845 86 N CB -0.874 37.645 38.487 0.054 0.000 1.031 86 N HN 0.624 nan 8.380 nan 0.000 0.425 87 H N -1.154 117.925 119.070 0.015 0.000 2.395 87 H HA 0.035 4.616 4.556 0.043 0.000 0.299 87 H C 0.912 176.256 175.328 0.027 0.000 1.070 87 H CA 0.937 56.995 56.048 0.016 0.000 1.356 87 H CB 0.456 30.230 29.762 0.019 0.000 1.401 87 H HN 0.191 nan 8.280 nan 0.000 0.524 88 L N -0.194 121.128 121.223 0.165 0.000 2.664 88 L HA 0.118 4.482 4.340 0.041 0.000 0.233 88 L C 0.904 177.824 176.870 0.085 0.000 1.113 88 L CA 0.355 55.271 54.840 0.126 0.000 0.896 88 L CB 0.394 42.536 42.059 0.139 0.000 1.163 88 L HN -0.029 nan 8.230 nan 0.000 0.497 89 S N -0.696 115.045 115.700 0.068 0.000 3.641 89 S HA -0.160 4.335 4.470 0.041 0.000 0.346 89 S C 0.274 174.910 174.600 0.060 0.000 1.074 89 S CA 0.716 58.948 58.200 0.052 0.000 1.026 89 S CB -1.700 61.524 63.200 0.040 0.000 0.908 89 S HN 0.200 nan 8.310 nan 0.000 0.479 90 V N 1.522 121.475 119.914 0.065 0.000 2.546 90 V HA 0.297 4.442 4.120 0.041 0.000 0.284 90 V C 0.703 176.837 176.094 0.067 0.000 1.050 90 V CA -0.562 61.779 62.300 0.068 0.000 0.981 90 V CB 1.099 32.953 31.823 0.052 0.000 0.990 90 V HN 0.401 nan 8.190 nan 0.000 0.474 91 K N 6.947 127.395 120.400 0.080 0.000 2.524 91 K HA 0.071 4.416 4.320 0.041 0.000 0.279 91 K C -1.813 174.838 176.600 0.085 0.000 0.993 91 K CA -0.659 55.678 56.287 0.082 0.000 1.030 91 K CB 0.363 32.922 32.500 0.098 0.000 0.891 91 K HN 0.508 nan 8.250 nan 0.000 0.488 92 P HA -0.185 nan 4.420 nan 0.000 0.220 92 P C 0.755 178.118 177.300 0.104 0.000 1.148 92 P CA 1.155 64.300 63.100 0.074 0.000 0.803 92 P CB 0.116 31.853 31.700 0.062 0.000 0.782 93 R N -0.718 119.857 120.500 0.124 0.000 2.285 93 R HA 0.016 4.381 4.340 0.041 0.000 0.213 93 R C 1.120 177.570 176.300 0.251 0.000 1.068 93 R CA 0.917 57.120 56.100 0.171 0.000 1.004 93 R CB -0.459 29.931 30.300 0.150 0.000 0.873 93 R HN 0.039 nan 8.270 nan 0.000 0.467 94 R N 1.211 121.846 120.500 0.226 0.000 2.552 94 R HA 0.287 4.652 4.340 0.041 0.000 0.314 94 R C -0.738 175.654 176.300 0.153 0.000 1.041 94 R CA -0.155 56.139 56.100 0.322 0.000 1.076 94 R CB 1.101 31.585 30.300 0.306 0.000 1.290 94 R HN 0.002 nan 8.270 nan 0.000 0.563 95 V N 1.297 121.259 119.914 0.079 0.000 2.398 95 V HA 0.323 4.468 4.120 0.041 0.000 0.286 95 V C -1.031 175.096 176.094 0.055 0.000 1.026 95 V CA -0.905 61.373 62.300 -0.038 0.000 0.868 95 V CB 1.746 33.554 31.823 -0.026 0.000 0.982 95 V HN 0.136 nan 8.190 nan 0.000 0.443 96 Y N 5.670 125.860 120.300 -0.182 0.000 2.386 96 Y HA 0.715 5.289 4.550 0.040 0.000 0.334 96 Y C -0.752 175.129 175.900 -0.031 0.000 1.002 96 Y CA -0.907 57.153 58.100 -0.067 0.000 1.068 96 Y CB 1.612 39.996 38.460 -0.125 0.000 1.203 96 Y HN 0.547 nan 8.280 nan 0.000 0.443 97 I N 5.742 126.062 120.570 -0.415 0.000 2.436 97 I HA 0.405 4.600 4.170 0.041 0.000 0.289 97 I C -0.936 174.850 176.117 -0.551 0.000 1.010 97 I CA -0.768 60.259 61.300 -0.455 0.000 1.098 97 I CB 2.089 39.867 38.000 -0.370 0.000 1.266 97 I HN 0.603 nan 8.210 nan 0.000 0.434 98 E N 6.202 126.083 120.200 -0.532 0.000 2.234 98 E HA 0.530 4.905 4.350 0.041 0.000 0.266 98 E C -1.797 174.524 176.600 -0.466 0.000 0.877 98 E CA -0.577 55.642 56.400 -0.303 0.000 0.758 98 E CB 1.624 31.368 29.700 0.074 0.000 1.170 98 E HN 0.356 nan 8.360 nan 0.000 0.415 99 F N 3.221 123.129 119.950 -0.071 0.000 2.436 99 F HA 0.511 5.063 4.527 0.042 0.000 0.340 99 F C 0.159 175.947 175.800 -0.019 0.000 1.113 99 F CA -0.716 57.251 58.000 -0.054 0.000 1.022 99 F CB 1.512 40.479 39.000 -0.054 0.000 1.128 99 F HN 0.380 nan 8.300 nan 0.000 0.466 100 R N 0.635 121.220 120.500 0.143 0.000 2.673 100 R HA 0.554 4.919 4.340 0.041 0.000 0.281 100 R C -2.015 174.332 176.300 0.078 0.000 0.991 100 R CA -1.006 55.154 56.100 0.099 0.000 0.896 100 R CB 2.105 32.448 30.300 0.072 0.000 1.201 100 R HN 0.367 nan 8.270 nan 0.000 0.457 101 D N 1.909 122.342 120.400 0.055 0.000 2.441 101 D HA 0.251 4.916 4.640 0.041 0.000 0.231 101 D C -0.301 176.009 176.300 0.017 0.000 1.073 101 D CA -0.731 53.288 54.000 0.031 0.000 0.850 101 D CB 1.287 42.098 40.800 0.017 0.000 1.062 101 D HN 0.638 nan 8.370 nan 0.000 0.524 102 C N 2.029 121.336 119.300 0.012 0.000 3.038 102 C HA 0.039 4.524 4.460 0.041 0.000 0.279 102 C C 2.367 177.345 174.990 -0.020 0.000 1.276 102 C CA 0.265 59.284 59.018 0.002 0.000 1.697 102 C CB -1.296 26.452 27.740 0.013 0.000 2.032 102 C HN 0.728 nan 8.230 nan 0.000 0.636 103 S N 1.585 117.269 115.700 -0.026 0.000 2.440 103 S HA -0.124 4.371 4.470 0.041 0.000 0.238 103 S C 1.658 176.209 174.600 -0.081 0.000 1.010 103 S CA 1.522 59.693 58.200 -0.047 0.000 0.972 103 S CB -0.213 62.963 63.200 -0.041 0.000 0.774 103 S HN 0.653 nan 8.310 nan 0.000 0.501 104 A N 0.756 123.528 122.820 -0.079 0.000 2.115 104 A HA 0.215 4.560 4.320 0.041 0.000 0.211 104 A C 2.216 179.716 177.584 -0.139 0.000 1.169 104 A CA 0.092 52.063 52.037 -0.111 0.000 0.787 104 A CB -0.134 18.817 19.000 -0.082 0.000 0.858 104 A HN 0.493 nan 8.150 nan 0.000 0.474 105 Q N 0.493 120.237 119.800 -0.094 0.000 2.378 105 Q HA 0.043 4.408 4.340 0.041 0.000 0.205 105 Q C -0.437 175.509 176.000 -0.091 0.000 0.954 105 Q CA 0.497 56.255 55.803 -0.076 0.000 0.901 105 Q CB -0.082 28.644 28.738 -0.021 0.000 0.981 105 Q HN 0.525 nan 8.270 nan 0.000 0.483 106 N N 0.019 118.647 118.700 -0.119 0.000 2.362 106 N HA 0.428 5.193 4.740 0.041 0.000 0.299 106 N C -1.113 174.297 175.510 -0.166 0.000 1.170 106 N CA -0.449 52.575 53.050 -0.043 0.000 0.825 106 N CB 0.953 39.445 38.487 0.008 0.000 1.299 106 N HN -0.111 nan 8.380 nan 0.000 0.502 107 F N 0.380 120.321 119.950 -0.015 0.000 2.443 107 F HA 0.697 5.246 4.527 0.036 0.000 0.335 107 F C 0.469 176.179 175.800 -0.150 0.000 1.104 107 F CA -0.855 57.087 58.000 -0.098 0.000 1.013 107 F CB 1.574 40.588 39.000 0.024 0.000 1.136 107 F HN 0.347 nan 8.300 nan 0.000 0.470 108 A N 3.474 126.170 122.820 -0.207 0.000 2.386 108 A HA 0.872 5.217 4.320 0.041 0.000 0.311 108 A C -1.690 175.602 177.584 -0.486 0.000 1.068 108 A CA -0.513 51.422 52.037 -0.169 0.000 0.743 108 A CB 0.810 19.748 19.000 -0.104 0.000 1.258 108 A HN 0.611 nan 8.150 nan 0.000 0.429 109 F N 0.754 120.773 119.950 0.116 0.000 2.556 109 F HA 0.570 5.111 4.527 0.024 0.000 0.314 109 F C 0.700 176.549 175.800 0.082 0.000 1.106 109 F CA -0.433 57.636 58.000 0.115 0.000 0.911 109 F CB 2.521 41.684 39.000 0.271 0.000 1.190 109 F HN 0.512 nan 8.300 nan 0.000 0.448 110 S N 1.066 116.848 115.700 0.137 0.000 2.562 110 S HA 0.416 4.911 4.470 0.041 0.000 0.275 110 S C 1.235 175.891 174.600 0.092 0.000 1.281 110 S CA -0.038 58.213 58.200 0.086 0.000 1.045 110 S CB 1.231 64.424 63.200 -0.012 0.000 0.962 110 S HN 0.903 nan 8.310 nan 0.000 0.503 111 G N 2.155 111.052 108.800 0.162 0.000 2.559 111 G HA2 -0.139 3.846 3.960 0.041 0.000 0.216 111 G HA3 -0.139 3.846 3.960 0.041 0.000 0.216 111 G C 1.452 176.405 174.900 0.088 0.000 1.126 111 G CA 0.760 46.002 45.100 0.236 0.000 0.778 111 G HN 0.965 nan 8.290 nan 0.000 0.543 112 S N 0.155 115.850 115.700 -0.007 0.000 2.515 112 S HA 0.094 4.589 4.470 0.041 0.000 0.231 112 S C 2.129 176.636 174.600 -0.155 0.000 0.987 112 S CA 0.285 58.461 58.200 -0.040 0.000 0.936 112 S CB -0.206 62.982 63.200 -0.020 0.000 0.766 112 S HN 0.298 nan 8.310 nan 0.000 0.528 113 L N -0.916 120.078 121.223 -0.383 0.000 2.191 113 L HA 0.025 4.390 4.340 0.041 0.000 0.212 113 L C 1.660 178.196 176.870 -0.557 0.000 1.103 113 L CA 1.235 55.704 54.840 -0.618 0.000 0.769 113 L CB -0.321 41.031 42.059 -1.177 0.000 0.908 113 L HN 0.342 nan 8.230 nan 0.000 0.438 114 F N -2.174 117.794 119.950 0.031 0.000 2.581 114 F HA 0.373 4.920 4.527 0.034 0.000 0.278 114 F C 1.939 177.745 175.800 0.010 0.000 1.000 114 F CA 0.279 58.285 58.000 0.011 0.000 1.230 114 F CB -1.101 37.896 39.000 -0.006 0.000 1.008 114 F HN 0.028 nan 8.300 nan 0.000 0.695 115 G N 0.694 109.602 108.800 0.180 0.000 2.660 115 G HA2 0.054 4.039 3.960 0.041 0.000 0.321 115 G HA3 0.054 4.039 3.960 0.041 0.000 0.321 115 G C 0.510 175.481 174.900 0.118 0.000 1.246 115 G CA 0.520 45.689 45.100 0.116 0.000 1.000 115 G HN 1.156 nan 8.290 nan 0.000 0.550 116 G N 0.000 108.849 108.800 0.081 0.000 5.446 116 G HA2 0.000 3.985 3.960 0.041 0.000 0.244 116 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 116 G CA 0.000 nan 45.100 nan 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925