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 2gya_1_M DATA FIRST_RESID 3 DATA SEQUENCE KKSARIRRAT RARRKLQELG ATRLVVHRTP RHIYAQVIAP NGSEVLVAAS DATA SEQUENCE TVEKAIAEQL KYTGNKDAAA AVGKAVAERA LEKGIKDVSF DRSGFQYHGR DATA SEQUENCE VQALADAARE AGL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.006 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 K N -0.110 120.293 120.400 0.006 0.000 2.107 4 K HA 0.507 4.827 4.320 0.000 0.000 0.251 4 K C -0.255 176.349 176.600 0.007 0.000 1.012 4 K CA -0.489 55.802 56.287 0.006 0.000 0.920 4 K CB 0.716 33.220 32.500 0.006 0.000 1.033 4 K HN 0.280 nan 8.250 nan 0.000 0.478 5 S N 1.010 116.715 115.700 0.008 0.000 2.448 5 S HA 0.288 4.758 4.470 0.000 0.000 0.279 5 S C 0.038 174.643 174.600 0.009 0.000 1.195 5 S CA -0.767 57.438 58.200 0.009 0.000 1.051 5 S CB 0.808 64.014 63.200 0.010 0.000 0.948 5 S HN 0.710 nan 8.310 nan 0.000 0.493 6 A N 3.579 126.404 122.820 0.009 0.000 2.429 6 A HA 0.245 4.565 4.320 0.000 0.000 0.242 6 A C 1.292 178.882 177.584 0.010 0.000 1.088 6 A CA -0.158 51.885 52.037 0.009 0.000 0.784 6 A CB 0.141 19.147 19.000 0.010 0.000 1.038 6 A HN 0.824 nan 8.150 nan 0.000 0.501 7 R N 0.485 120.991 120.500 0.010 0.000 2.105 7 R HA -0.122 4.218 4.340 0.000 0.000 0.239 7 R C 1.618 177.926 176.300 0.013 0.000 1.135 7 R CA 2.009 58.115 56.100 0.011 0.000 0.967 7 R CB -0.682 29.624 30.300 0.010 0.000 0.861 7 R HN 0.755 nan 8.270 nan 0.000 0.442 8 I N 0.229 120.808 120.570 0.014 0.000 2.394 8 I HA -0.188 3.982 4.170 0.000 0.000 0.251 8 I C 2.022 178.150 176.117 0.018 0.000 1.136 8 I CA 0.979 62.289 61.300 0.018 0.000 1.425 8 I CB -0.235 37.776 38.000 0.018 0.000 1.079 8 I HN 0.057 nan 8.210 nan 0.000 0.425 9 R N 1.100 121.609 120.500 0.016 0.000 2.148 9 R HA -0.009 4.331 4.340 0.000 0.000 0.223 9 R C 2.264 178.574 176.300 0.016 0.000 1.088 9 R CA 0.862 56.971 56.100 0.016 0.000 0.985 9 R CB -0.414 29.894 30.300 0.014 0.000 0.880 9 R HN 0.429 nan 8.270 nan 0.000 0.451 10 R N 0.045 120.554 120.500 0.015 0.000 2.148 10 R HA 0.039 4.379 4.340 0.000 0.000 0.223 10 R C 1.760 178.070 176.300 0.016 0.000 1.088 10 R CA 1.237 57.345 56.100 0.014 0.000 0.985 10 R CB -0.052 30.255 30.300 0.012 0.000 0.880 10 R HN 0.075 nan 8.270 nan 0.000 0.451 11 A N 0.317 123.147 122.820 0.018 0.000 2.308 11 A HA 0.011 4.331 4.320 0.000 0.000 0.217 11 A C 1.070 178.668 177.584 0.024 0.000 1.216 11 A CA 0.434 52.483 52.037 0.020 0.000 0.864 11 A CB 0.079 19.092 19.000 0.022 0.000 0.902 11 A HN 0.251 nan 8.150 nan 0.000 0.499 12 T N 0.165 114.732 114.554 0.023 0.000 3.757 12 T HA -0.306 4.044 4.350 0.000 0.000 0.349 12 T C 1.315 176.033 174.700 0.030 0.000 0.760 12 T CA 1.871 63.986 62.100 0.025 0.000 1.833 12 T CB -1.287 67.596 68.868 0.025 0.000 1.881 12 T HN 0.896 nan 8.240 nan 0.000 0.753 13 R N -0.109 120.409 120.500 0.031 0.000 2.153 13 R HA 0.534 4.874 4.340 0.000 0.000 0.218 13 R C 1.283 177.605 176.300 0.036 0.000 1.072 13 R CA 0.840 56.962 56.100 0.038 0.000 0.990 13 R CB 0.015 30.340 30.300 0.042 0.000 0.889 13 R HN 0.491 nan 8.270 nan 0.000 0.452 14 A N 2.088 124.927 122.820 0.031 0.000 2.242 14 A HA 0.570 4.890 4.320 0.000 0.000 0.304 14 A C -0.570 177.029 177.584 0.025 0.000 1.100 14 A CA -0.930 51.123 52.037 0.027 0.000 0.860 14 A CB 0.614 19.628 19.000 0.024 0.000 1.168 14 A HN 0.390 nan 8.150 nan 0.000 0.503 15 R N 0.701 121.213 120.500 0.021 0.000 2.518 15 R HA 0.354 4.694 4.340 0.000 0.000 0.296 15 R C -0.324 175.984 176.300 0.014 0.000 1.080 15 R CA -0.513 55.599 56.100 0.019 0.000 0.922 15 R CB 0.481 30.794 30.300 0.022 0.000 1.184 15 R HN 0.918 nan 8.270 nan 0.000 0.445 16 R N 1.914 122.422 120.500 0.013 0.000 2.193 16 R HA 0.030 4.370 4.340 0.000 0.000 0.213 16 R C 1.276 177.581 176.300 0.007 0.000 1.055 16 R CA 1.174 57.280 56.100 0.009 0.000 0.995 16 R CB 0.238 30.543 30.300 0.010 0.000 0.893 16 R HN 0.638 nan 8.270 nan 0.000 0.459 17 K N 0.168 120.574 120.400 0.009 0.000 2.288 17 K HA -0.067 4.253 4.320 0.000 0.000 0.201 17 K C 1.161 177.762 176.600 0.001 0.000 1.048 17 K CA 0.730 57.021 56.287 0.007 0.000 0.956 17 K CB 0.213 32.720 32.500 0.011 0.000 0.746 17 K HN 0.118 nan 8.250 nan 0.000 0.461 18 L N 0.923 122.146 121.223 -0.000 0.000 2.509 18 L HA 0.063 4.403 4.340 0.000 0.000 0.222 18 L C 1.796 178.659 176.870 -0.011 0.000 1.123 18 L CA 1.036 55.871 54.840 -0.009 0.000 0.856 18 L CB 0.039 42.091 42.059 -0.012 0.000 0.985 18 L HN 0.127 nan 8.230 nan 0.000 0.456 19 Q N -0.369 119.428 119.800 -0.005 0.000 2.354 19 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 19 Q C 1.692 177.689 176.000 -0.005 0.000 0.933 19 Q CA 0.710 56.511 55.803 -0.004 0.000 0.901 19 Q CB 0.204 28.942 28.738 0.000 0.000 1.007 19 Q HN 0.650 nan 8.270 nan 0.000 0.495 20 E N 0.411 120.608 120.200 -0.004 0.000 2.347 20 E HA -0.160 4.190 4.350 0.000 0.000 0.196 20 E C 1.742 178.338 176.600 -0.006 0.000 1.008 20 E CA 0.530 56.928 56.400 -0.003 0.000 0.852 20 E CB 0.009 29.709 29.700 -0.001 0.000 0.783 20 E HN 0.182 nan 8.360 nan 0.000 0.505 21 L N 0.818 122.035 121.223 -0.010 0.000 2.145 21 L HA 0.274 4.615 4.340 0.000 0.000 0.201 21 L C 1.327 178.188 176.870 -0.014 0.000 1.075 21 L CA 2.048 56.880 54.840 -0.013 0.000 0.773 21 L CB 0.053 42.100 42.059 -0.019 0.000 0.936 21 L HN 0.319 nan 8.230 nan 0.000 0.451 22 G N -0.857 107.934 108.800 -0.015 0.000 2.392 22 G HA2 0.117 4.077 3.960 0.000 0.000 0.215 22 G HA3 0.117 4.077 3.960 0.000 0.000 0.215 22 G C 0.068 174.956 174.900 -0.019 0.000 1.097 22 G CA 0.330 45.422 45.100 -0.014 0.000 0.840 22 G HN 0.800 nan 8.290 nan 0.000 0.492 23 A N -1.125 121.680 122.820 -0.025 0.000 3.509 23 A HA 0.997 5.317 4.320 0.000 0.000 0.188 23 A C 0.519 178.083 177.584 -0.033 0.000 1.116 23 A CA 0.581 52.598 52.037 -0.033 0.000 0.859 23 A CB 1.066 20.038 19.000 -0.047 0.000 1.471 23 A HN 1.426 nan 8.150 nan 0.000 0.606 24 T N -1.328 113.199 114.554 -0.044 0.000 2.905 24 T HA 0.652 5.002 4.350 0.000 0.000 0.283 24 T C -0.217 174.450 174.700 -0.055 0.000 1.031 24 T CA -0.576 61.499 62.100 -0.041 0.000 1.002 24 T CB 0.849 69.693 68.868 -0.039 0.000 1.200 24 T HN 0.602 nan 8.240 nan 0.000 0.560 25 R N -0.043 120.430 120.500 -0.044 0.000 2.943 25 R HA 0.746 5.086 4.340 0.000 0.000 0.246 25 R C -1.392 174.880 176.300 -0.047 0.000 1.201 25 R CA -0.941 55.130 56.100 -0.048 0.000 1.056 25 R CB 1.022 31.308 30.300 -0.024 0.000 1.243 25 R HN 0.363 nan 8.270 nan 0.000 0.498 26 L N 1.231 122.435 121.223 -0.032 0.000 2.475 26 L HA 0.289 4.629 4.340 0.000 0.000 0.253 26 L C -1.357 175.501 176.870 -0.021 0.000 1.483 26 L CA -0.360 54.474 54.840 -0.011 0.000 0.869 26 L CB 1.367 43.454 42.059 0.048 0.000 1.086 26 L HN 0.279 nan 8.230 nan 0.000 0.514 27 V N 2.260 122.126 119.914 -0.081 0.000 2.740 27 V HA 0.226 4.346 4.120 0.000 0.000 0.303 27 V C 0.227 176.155 176.094 -0.277 0.000 1.054 27 V CA -0.170 62.016 62.300 -0.190 0.000 1.106 27 V CB 1.305 32.971 31.823 -0.262 0.000 0.957 27 V HN 0.304 nan 8.190 nan 0.000 0.486 28 V N 4.783 124.507 119.914 -0.317 0.000 2.340 28 V HA 0.322 4.442 4.120 0.000 0.000 0.277 28 V C -0.384 175.550 176.094 -0.268 0.000 1.017 28 V CA -0.626 61.514 62.300 -0.266 0.000 0.820 28 V CB 0.572 32.276 31.823 -0.199 0.000 1.028 28 V HN 0.947 nan 8.190 nan 0.000 0.436 29 H N 4.115 123.193 119.070 0.014 0.000 2.525 29 H HA 0.690 5.246 4.556 0.000 0.000 0.339 29 H C 0.469 175.795 175.328 -0.002 0.000 1.109 29 H CA -0.578 55.485 56.048 0.024 0.000 1.352 29 H CB 0.987 30.805 29.762 0.093 0.000 1.461 29 H HN 0.642 nan 8.280 nan 0.000 0.533 30 R N 1.744 122.300 120.500 0.093 0.000 2.532 30 R HA 0.454 4.794 4.340 0.000 0.000 0.297 30 R C -1.556 174.776 176.300 0.053 0.000 0.984 30 R CA -0.762 55.355 56.100 0.029 0.000 0.884 30 R CB 1.293 31.541 30.300 -0.087 0.000 1.182 30 R HN 0.469 nan 8.270 nan 0.000 0.442 31 T N 3.934 118.519 114.554 0.051 0.000 2.856 31 T HA 0.352 4.702 4.350 0.000 0.000 0.283 31 T C -1.810 172.898 174.700 0.014 0.000 1.008 31 T CA -1.646 60.473 62.100 0.032 0.000 0.997 31 T CB 1.995 70.881 68.868 0.030 0.000 0.992 31 T HN 0.453 nan 8.240 nan 0.000 0.454 32 P HA -0.050 nan 4.420 nan 0.000 0.234 32 P C 0.574 177.891 177.300 0.029 0.000 1.162 32 P CA 0.896 64.021 63.100 0.042 0.000 0.759 32 P CB 0.415 32.140 31.700 0.041 0.000 0.813 33 R N -2.339 118.092 120.500 -0.114 0.000 2.428 33 R HA 0.178 4.518 4.340 0.000 0.000 0.193 33 R C 0.693 176.572 176.300 -0.701 0.000 0.852 33 R CA 0.092 55.954 56.100 -0.396 0.000 1.055 33 R CB 0.404 30.398 30.300 -0.510 0.000 1.343 33 R HN 0.294 nan 8.270 nan 0.000 0.655 34 H N -0.468 118.557 119.070 -0.074 0.000 2.894 34 H HA 0.424 4.980 4.556 0.000 0.000 0.368 34 H C -1.216 174.107 175.328 -0.009 0.000 1.181 34 H CA -0.838 55.169 56.048 -0.068 0.000 1.146 34 H CB 2.554 32.291 29.762 -0.041 0.000 1.839 34 H HN -0.033 nan 8.280 nan 0.000 0.557 35 I N 1.603 122.265 120.570 0.153 0.000 2.466 35 I HA 0.295 4.465 4.170 0.000 0.000 0.289 35 I C -1.540 174.684 176.117 0.180 0.000 1.026 35 I CA -0.705 60.660 61.300 0.110 0.000 1.078 35 I CB 1.262 39.274 38.000 0.021 0.000 1.249 35 I HN 0.361 nan 8.210 nan 0.000 0.429 36 Y N 6.183 126.505 120.300 0.037 0.000 2.528 36 Y HA 0.834 5.384 4.550 0.000 0.000 0.335 36 Y C -0.480 175.426 175.900 0.010 0.000 1.093 36 Y CA -0.618 57.511 58.100 0.048 0.000 1.134 36 Y CB 2.083 40.616 38.460 0.121 0.000 1.253 36 Y HN 0.629 nan 8.280 nan 0.000 0.478 37 A N 3.541 126.118 122.820 -0.405 0.000 2.520 37 A HA 0.756 5.076 4.320 0.000 0.000 0.298 37 A C -1.700 175.674 177.584 -0.350 0.000 1.051 37 A CA -0.719 51.147 52.037 -0.285 0.000 0.690 37 A CB 1.688 20.558 19.000 -0.216 0.000 1.281 37 A HN 0.731 nan 8.150 nan 0.000 0.402 38 Q N 0.086 119.786 119.800 -0.166 0.000 2.456 38 Q HA 0.599 4.939 4.340 0.000 0.000 0.284 38 Q C -1.459 174.508 176.000 -0.055 0.000 1.061 38 Q CA -1.011 54.738 55.803 -0.090 0.000 0.799 38 Q CB 2.832 31.598 28.738 0.047 0.000 1.445 38 Q HN 0.473 nan 8.270 nan 0.000 0.411 39 V N 2.286 122.179 119.914 -0.035 0.000 2.225 39 V HA 0.253 4.373 4.120 0.000 0.000 0.264 39 V C -0.413 175.675 176.094 -0.010 0.000 1.067 39 V CA -0.421 61.862 62.300 -0.028 0.000 0.903 39 V CB 0.731 32.534 31.823 -0.033 0.000 1.136 39 V HN 0.613 nan 8.190 nan 0.000 0.456 40 I N 3.194 123.764 120.570 0.000 0.000 2.472 40 I HA 0.736 4.907 4.170 0.000 0.000 0.290 40 I C 0.321 176.439 176.117 0.002 0.000 1.016 40 I CA 0.088 61.396 61.300 0.013 0.000 1.348 40 I CB 1.759 39.779 38.000 0.033 0.000 1.417 40 I HN 0.519 nan 8.210 nan 0.000 0.521 41 A N 8.437 131.259 122.820 0.004 0.000 2.325 41 A HA 0.777 5.097 4.320 0.000 0.000 0.333 41 A C -2.512 175.074 177.584 0.003 0.000 1.155 41 A CA -1.638 50.398 52.037 -0.002 0.000 0.814 41 A CB 0.613 19.611 19.000 -0.004 0.000 1.206 41 A HN 0.579 nan 8.150 nan 0.000 0.482 42 P HA -0.053 nan 4.420 nan 0.000 0.273 42 P C -0.523 176.780 177.300 0.005 0.000 1.237 42 P CA 0.501 63.602 63.100 0.002 0.000 0.813 42 P CB 0.150 31.849 31.700 -0.001 0.000 0.930 43 N N 0.005 118.708 118.700 0.006 0.000 2.688 43 N HA -0.139 4.601 4.740 0.000 0.000 0.261 43 N C 0.461 175.976 175.510 0.009 0.000 1.116 43 N CA 1.562 54.616 53.050 0.006 0.000 0.689 43 N CB -1.680 36.809 38.487 0.004 0.000 0.882 43 N HN 0.959 nan 8.380 nan 0.000 0.554 44 G N -0.458 108.348 108.800 0.011 0.000 2.545 44 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 44 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 44 G C -0.502 174.410 174.900 0.019 0.000 1.314 44 G CA -0.010 45.098 45.100 0.014 0.000 0.906 44 G HN 0.578 nan 8.290 nan 0.000 0.563 45 S N 1.774 117.488 115.700 0.022 0.000 2.891 45 S HA 0.432 4.902 4.470 0.000 0.000 0.186 45 S C -0.357 174.261 174.600 0.030 0.000 1.401 45 S CA -0.427 57.792 58.200 0.032 0.000 1.035 45 S CB 0.842 64.063 63.200 0.036 0.000 1.293 45 S HN 0.452 nan 8.310 nan 0.000 0.493 46 E N 2.137 122.352 120.200 0.025 0.000 1.996 46 E HA 0.172 4.522 4.350 0.000 0.000 0.280 46 E C -0.453 176.162 176.600 0.025 0.000 1.092 46 E CA -0.237 56.175 56.400 0.021 0.000 0.862 46 E CB 0.983 30.690 29.700 0.012 0.000 1.066 46 E HN 0.178 nan 8.360 nan 0.000 0.396 47 V N 5.445 125.379 119.914 0.033 0.000 2.368 47 V HA 0.021 4.141 4.120 0.000 0.000 0.266 47 V C 1.256 177.364 176.094 0.023 0.000 1.045 47 V CA -0.196 62.127 62.300 0.038 0.000 0.899 47 V CB 0.684 32.546 31.823 0.066 0.000 1.006 47 V HN 0.523 nan 8.190 nan 0.000 0.470 48 L N 6.040 127.269 121.223 0.010 0.000 2.084 48 L HA 0.141 4.481 4.340 0.000 0.000 0.202 48 L C 0.704 177.573 176.870 -0.002 0.000 1.074 48 L CA 1.455 56.297 54.840 0.002 0.000 0.757 48 L CB -0.232 41.823 42.059 -0.006 0.000 0.918 48 L HN 0.663 nan 8.230 nan 0.000 0.444 49 V N -4.096 115.812 119.914 -0.011 0.000 2.971 49 V HA 0.979 5.099 4.120 0.000 0.000 0.309 49 V C -0.955 175.109 176.094 -0.049 0.000 1.130 49 V CA -0.651 61.635 62.300 -0.024 0.000 0.964 49 V CB 1.428 33.232 31.823 -0.032 0.000 1.029 49 V HN 0.124 nan 8.190 nan 0.000 0.427 50 A N 1.996 124.773 122.820 -0.071 0.000 2.605 50 A HA 1.076 5.396 4.320 0.000 0.000 0.294 50 A C -0.601 176.861 177.584 -0.205 0.000 1.062 50 A CA -0.232 51.695 52.037 -0.183 0.000 0.682 50 A CB 1.568 20.494 19.000 -0.122 0.000 1.278 50 A HN 2.726 nan 8.150 nan 0.000 0.410 51 A N 0.321 122.911 122.820 -0.383 0.000 2.488 51 A HA 0.840 5.160 4.320 0.000 0.000 0.298 51 A C -0.385 177.018 177.584 -0.301 0.000 1.044 51 A CA 0.191 52.087 52.037 -0.234 0.000 0.693 51 A CB 1.446 20.360 19.000 -0.144 0.000 1.272 51 A HN 1.932 nan 8.150 nan 0.000 0.402 52 S N 0.114 115.801 115.700 -0.021 0.000 2.608 52 S HA 0.493 4.963 4.470 0.000 0.000 0.291 52 S C 1.282 175.891 174.600 0.015 0.000 1.146 52 S CA 0.480 58.758 58.200 0.129 0.000 1.043 52 S CB 1.569 64.934 63.200 0.276 0.000 1.037 52 S HN 1.094 nan 8.310 nan 0.000 0.520 53 T N 2.421 116.987 114.554 0.021 0.000 2.962 53 T HA -0.085 4.265 4.350 0.000 0.000 0.270 53 T C 1.644 176.316 174.700 -0.047 0.000 1.088 53 T CA 1.613 63.710 62.100 -0.006 0.000 1.127 53 T CB -0.347 68.541 68.868 0.033 0.000 0.883 53 T HN 0.445 nan 8.240 nan 0.000 0.493 54 V N 0.657 120.487 119.914 -0.141 0.000 2.667 54 V HA 0.021 4.141 4.120 0.000 0.000 0.252 54 V C 2.081 178.119 176.094 -0.094 0.000 1.065 54 V CA 1.895 64.077 62.300 -0.197 0.000 1.083 54 V CB -0.380 31.194 31.823 -0.415 0.000 0.692 54 V HN 0.583 nan 8.190 nan 0.000 0.468 55 E N -0.370 119.794 120.200 -0.061 0.000 2.358 55 E HA -0.169 4.181 4.350 0.000 0.000 0.195 55 E C 1.946 178.530 176.600 -0.027 0.000 1.010 55 E CA 0.518 56.898 56.400 -0.034 0.000 0.856 55 E CB 0.017 29.708 29.700 -0.015 0.000 0.795 55 E HN 0.380 nan 8.360 nan 0.000 0.504 56 K N 1.409 121.792 120.400 -0.028 0.000 2.283 56 K HA -0.048 4.273 4.320 0.000 0.000 0.202 56 K C 1.709 178.301 176.600 -0.015 0.000 1.048 56 K CA 0.979 57.253 56.287 -0.021 0.000 0.948 56 K CB -0.180 32.308 32.500 -0.019 0.000 0.742 56 K HN 0.090 nan 8.250 nan 0.000 0.458 57 A N 0.482 123.292 122.820 -0.017 0.000 2.015 57 A HA -0.052 4.268 4.320 0.000 0.000 0.219 57 A C 2.014 179.594 177.584 -0.007 0.000 1.163 57 A CA 1.197 53.229 52.037 -0.009 0.000 0.646 57 A CB -0.573 18.422 19.000 -0.009 0.000 0.806 57 A HN 0.337 nan 8.150 nan 0.000 0.448 58 I N -0.292 120.271 120.570 -0.012 0.000 2.264 58 I HA -0.317 3.854 4.170 0.000 0.000 0.248 58 I C 2.858 178.971 176.117 -0.006 0.000 1.111 58 I CA 1.019 62.314 61.300 -0.009 0.000 1.382 58 I CB -0.399 37.594 38.000 -0.011 0.000 1.060 58 I HN 0.396 nan 8.210 nan 0.000 0.418 59 A N 0.101 122.917 122.820 -0.007 0.000 1.823 59 A HA -0.110 4.210 4.320 0.000 0.000 0.214 59 A C 1.398 178.981 177.584 -0.002 0.000 1.225 59 A CA 1.481 53.515 52.037 -0.005 0.000 0.604 59 A CB -0.094 18.902 19.000 -0.006 0.000 0.878 59 A HN 0.460 nan 8.150 nan 0.000 0.450 60 E N -1.523 118.677 120.200 -0.000 0.000 2.332 60 E HA 0.091 4.441 4.350 0.000 0.000 0.262 60 E C -1.117 175.487 176.600 0.006 0.000 1.088 60 E CA -0.118 56.284 56.400 0.004 0.000 0.650 60 E CB -0.355 29.348 29.700 0.004 0.000 1.086 60 E HN 0.391 nan 8.360 nan 0.000 0.426 61 Q N 1.688 121.492 119.800 0.007 0.000 2.257 61 Q HA 0.414 4.754 4.340 0.000 0.000 0.255 61 Q C -0.363 175.649 176.000 0.019 0.000 0.920 61 Q CA -0.178 55.632 55.803 0.011 0.000 0.927 61 Q CB 1.756 30.498 28.738 0.006 0.000 1.229 61 Q HN 0.630 nan 8.270 nan 0.000 0.433 62 L N 2.747 123.986 121.223 0.027 0.000 2.433 62 L HA 0.383 4.723 4.340 0.000 0.000 0.200 62 L C 0.189 177.091 176.870 0.053 0.000 1.059 62 L CA 0.078 54.939 54.840 0.035 0.000 0.835 62 L CB 0.189 42.266 42.059 0.030 0.000 1.076 62 L HN 0.519 nan 8.230 nan 0.000 0.481 63 K N -0.386 120.049 120.400 0.059 0.000 2.136 63 K HA -0.000 4.320 4.320 0.000 0.000 0.237 63 K C -0.588 176.092 176.600 0.134 0.000 1.048 63 K CA -0.496 55.847 56.287 0.093 0.000 0.880 63 K CB 0.107 32.658 32.500 0.085 0.000 1.105 63 K HN -0.108 nan 8.250 nan 0.000 0.507 64 Y N 1.071 121.384 120.300 0.021 0.000 2.641 64 Y HA -0.163 4.387 4.550 0.000 0.000 0.351 64 Y C 1.303 177.224 175.900 0.036 0.000 1.269 64 Y CA 0.890 59.004 58.100 0.023 0.000 1.485 64 Y CB 0.440 38.905 38.460 0.009 0.000 1.364 64 Y HN 0.670 nan 8.280 nan 0.000 0.651 65 T N -0.456 113.766 114.554 -0.554 0.000 3.215 65 T HA 0.332 4.682 4.350 0.000 0.000 0.271 65 T C 0.584 175.077 174.700 -0.345 0.000 1.012 65 T CA 0.149 62.064 62.100 -0.307 0.000 0.899 65 T CB -0.474 68.321 68.868 -0.121 0.000 1.089 65 T HN 0.744 nan 8.240 nan 0.000 0.552 66 G N 1.720 110.308 108.800 -0.353 0.000 4.144 66 G HA2 0.398 4.358 3.960 0.000 0.000 0.297 66 G HA3 0.398 4.358 3.960 0.000 0.000 0.297 66 G C -0.173 174.830 174.900 0.172 0.000 1.090 66 G CA -0.820 44.271 45.100 -0.015 0.000 0.870 66 G HN 0.613 nan 8.290 nan 0.000 0.532 67 N N -1.364 117.407 118.700 0.119 0.000 2.906 67 N HA 0.364 5.104 4.740 0.000 0.000 0.327 67 N C 1.006 176.545 175.510 0.047 0.000 1.344 67 N CA -0.987 52.124 53.050 0.103 0.000 0.823 67 N CB 1.314 39.868 38.487 0.112 0.000 1.351 67 N HN -0.126 nan 8.380 nan 0.000 0.604 68 K N -0.711 119.708 120.400 0.033 0.000 2.076 68 K HA -0.101 4.219 4.320 0.000 0.000 0.204 68 K C 0.721 177.317 176.600 -0.006 0.000 1.051 68 K CA 1.404 57.692 56.287 0.001 0.000 0.949 68 K CB -0.286 32.203 32.500 -0.017 0.000 0.726 68 K HN 0.728 nan 8.250 nan 0.000 0.443 69 D N 0.370 120.774 120.400 0.007 0.000 2.218 69 D HA -0.169 4.472 4.640 0.000 0.000 0.204 69 D C 1.507 177.808 176.300 0.001 0.000 0.976 69 D CA 1.178 55.181 54.000 0.005 0.000 0.853 69 D CB 0.009 40.818 40.800 0.015 0.000 0.939 69 D HN 0.273 nan 8.370 nan 0.000 0.481 70 A N 1.017 123.841 122.820 0.005 0.000 2.021 70 A HA 0.346 4.666 4.320 0.000 0.000 0.216 70 A C 2.427 180.001 177.584 -0.016 0.000 1.163 70 A CA 1.176 53.211 52.037 -0.003 0.000 0.676 70 A CB -0.373 18.626 19.000 -0.002 0.000 0.818 70 A HN 0.324 nan 8.150 nan 0.000 0.453 71 A N -0.133 122.674 122.820 -0.021 0.000 1.969 71 A HA 0.270 4.590 4.320 0.000 0.000 0.218 71 A C 2.339 179.895 177.584 -0.047 0.000 1.169 71 A CA 1.669 53.682 52.037 -0.041 0.000 0.635 71 A CB -0.637 18.332 19.000 -0.052 0.000 0.810 71 A HN 0.891 nan 8.150 nan 0.000 0.445 72 A N -0.397 122.401 122.820 -0.037 0.000 1.970 72 A HA 0.363 4.683 4.320 0.000 0.000 0.216 72 A C 2.382 179.949 177.584 -0.029 0.000 1.170 72 A CA 1.433 53.449 52.037 -0.035 0.000 0.645 72 A CB -0.699 18.284 19.000 -0.027 0.000 0.816 72 A HN 0.875 nan 8.150 nan 0.000 0.447 73 A N -0.346 122.459 122.820 -0.024 0.000 1.930 73 A HA 0.040 4.360 4.320 0.000 0.000 0.217 73 A C 2.138 179.704 177.584 -0.032 0.000 1.175 73 A CA 1.683 53.706 52.037 -0.022 0.000 0.627 73 A CB -0.743 18.247 19.000 -0.015 0.000 0.815 73 A HN 0.350 nan 8.150 nan 0.000 0.443 74 V N -0.080 119.810 119.914 -0.040 0.000 2.427 74 V HA -0.135 3.985 4.120 0.000 0.000 0.248 74 V C 2.791 178.845 176.094 -0.067 0.000 1.051 74 V CA 1.738 64.003 62.300 -0.059 0.000 1.048 74 V CB -1.426 30.358 31.823 -0.066 0.000 0.666 74 V HN 0.590 nan 8.190 nan 0.000 0.456 75 G N 0.122 108.888 108.800 -0.056 0.000 2.422 75 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 75 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 75 G C 1.643 176.523 174.900 -0.033 0.000 1.146 75 G CA 0.777 45.848 45.100 -0.047 0.000 0.769 75 G HN 0.501 nan 8.290 nan 0.000 0.547 76 K N 0.510 120.893 120.400 -0.029 0.000 2.155 76 K HA 0.173 4.493 4.320 0.000 0.000 0.203 76 K C 2.863 179.447 176.600 -0.026 0.000 1.052 76 K CA 0.784 57.059 56.287 -0.021 0.000 0.948 76 K CB -0.076 32.414 32.500 -0.016 0.000 0.728 76 K HN 0.278 nan 8.250 nan 0.000 0.448 77 A N 1.083 123.881 122.820 -0.037 0.000 1.872 77 A HA -0.072 4.248 4.320 0.000 0.000 0.214 77 A C 2.368 179.920 177.584 -0.052 0.000 1.187 77 A CA 1.027 53.039 52.037 -0.042 0.000 0.614 77 A CB -0.577 18.394 19.000 -0.048 0.000 0.826 77 A HN 0.036 nan 8.150 nan 0.000 0.442 78 V N 0.080 119.951 119.914 -0.072 0.000 2.407 78 V HA -0.238 3.882 4.120 0.000 0.000 0.248 78 V C 2.983 179.044 176.094 -0.054 0.000 1.055 78 V CA 1.969 64.218 62.300 -0.084 0.000 1.049 78 V CB -1.219 30.534 31.823 -0.117 0.000 0.662 78 V HN 0.597 nan 8.190 nan 0.000 0.455 79 A N -0.622 122.176 122.820 -0.037 0.000 1.929 79 A HA -0.162 4.158 4.320 0.000 0.000 0.216 79 A C 2.316 179.889 177.584 -0.019 0.000 1.176 79 A CA 1.409 53.434 52.037 -0.020 0.000 0.628 79 A CB -0.417 18.581 19.000 -0.004 0.000 0.816 79 A HN 0.451 nan 8.150 nan 0.000 0.444 80 E N 0.704 120.891 120.200 -0.020 0.000 2.110 80 E HA -0.177 4.173 4.350 0.000 0.000 0.193 80 E C 2.101 178.689 176.600 -0.019 0.000 0.988 80 E CA 1.126 57.516 56.400 -0.017 0.000 0.804 80 E CB -0.211 29.479 29.700 -0.017 0.000 0.745 80 E HN 0.653 nan 8.360 nan 0.000 0.458 81 R N -0.253 120.232 120.500 -0.025 0.000 2.153 81 R HA 0.060 4.400 4.340 0.000 0.000 0.218 81 R C 2.357 178.644 176.300 -0.022 0.000 1.072 81 R CA 0.806 56.891 56.100 -0.024 0.000 0.990 81 R CB -0.157 30.125 30.300 -0.030 0.000 0.889 81 R HN 0.090 nan 8.270 nan 0.000 0.452 82 A N 1.431 124.236 122.820 -0.025 0.000 1.873 82 A HA -0.126 4.195 4.320 0.000 0.000 0.215 82 A C 2.039 179.612 177.584 -0.018 0.000 1.186 82 A CA 0.875 52.898 52.037 -0.023 0.000 0.616 82 A CB -0.388 18.596 19.000 -0.026 0.000 0.823 82 A HN 0.219 nan 8.150 nan 0.000 0.442 83 L N -0.190 121.024 121.223 -0.016 0.000 2.191 83 L HA -0.093 4.247 4.340 0.000 0.000 0.212 83 L C 2.009 178.872 176.870 -0.012 0.000 1.103 83 L CA 2.447 57.280 54.840 -0.013 0.000 0.769 83 L CB -0.421 41.632 42.059 -0.010 0.000 0.908 83 L HN 0.472 nan 8.230 nan 0.000 0.438 84 E N -0.728 119.464 120.200 -0.012 0.000 2.285 84 E HA -0.181 4.170 4.350 0.000 0.000 0.194 84 E C 2.053 178.647 176.600 -0.010 0.000 0.997 84 E CA 0.698 57.092 56.400 -0.011 0.000 0.845 84 E CB 0.061 29.755 29.700 -0.011 0.000 0.782 84 E HN 0.339 nan 8.360 nan 0.000 0.491 85 K N -0.872 119.521 120.400 -0.012 0.000 2.044 85 K HA 0.095 4.415 4.320 0.000 0.000 0.204 85 K C 1.111 177.705 176.600 -0.011 0.000 1.049 85 K CA 1.517 57.797 56.287 -0.011 0.000 0.945 85 K CB 0.062 32.554 32.500 -0.013 0.000 0.724 85 K HN 0.154 nan 8.250 nan 0.000 0.440 86 G N -0.457 108.336 108.800 -0.012 0.000 2.456 86 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 86 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 86 G C -0.610 174.281 174.900 -0.015 0.000 1.004 86 G CA -0.105 44.988 45.100 -0.012 0.000 0.791 86 G HN 0.217 nan 8.290 nan 0.000 0.537 87 I N 0.304 120.863 120.570 -0.017 0.000 2.428 87 I HA 0.805 4.975 4.170 0.000 0.000 0.296 87 I C 0.804 176.907 176.117 -0.024 0.000 0.985 87 I CA -0.776 60.511 61.300 -0.022 0.000 1.260 87 I CB 1.549 39.534 38.000 -0.026 0.000 1.389 87 I HN -0.034 nan 8.210 nan 0.000 0.484 88 K N 3.320 123.703 120.400 -0.027 0.000 2.309 88 K HA 0.309 4.629 4.320 0.000 0.000 0.210 88 K C -0.325 176.252 176.600 -0.039 0.000 1.114 88 K CA 0.453 56.724 56.287 -0.027 0.000 0.912 88 K CB -0.000 32.486 32.500 -0.023 0.000 1.198 88 K HN 0.559 nan 8.250 nan 0.000 0.471 89 D N 0.203 120.574 120.400 -0.049 0.000 2.277 89 D HA 0.394 5.034 4.640 0.000 0.000 0.250 89 D C -0.898 175.343 176.300 -0.098 0.000 1.032 89 D CA -0.282 53.673 54.000 -0.074 0.000 0.947 89 D CB 2.134 42.893 40.800 -0.069 0.000 1.159 89 D HN -0.129 nan 8.370 nan 0.000 0.460 90 V N -0.164 119.655 119.914 -0.158 0.000 3.108 90 V HA 0.322 4.442 4.120 0.000 0.000 0.287 90 V C -1.353 174.525 176.094 -0.360 0.000 1.436 90 V CA -0.493 61.689 62.300 -0.195 0.000 1.001 90 V CB 2.228 33.959 31.823 -0.153 0.000 1.141 90 V HN 0.562 nan 8.190 nan 0.000 0.443 91 S N 4.045 119.557 115.700 -0.313 0.000 2.608 91 S HA 0.814 5.284 4.470 0.000 0.000 0.291 91 S C -0.982 173.407 174.600 -0.352 0.000 1.146 91 S CA -0.417 57.542 58.200 -0.403 0.000 1.043 91 S CB 0.900 63.988 63.200 -0.186 0.000 1.037 91 S HN 0.534 nan 8.310 nan 0.000 0.520 92 F N 2.505 122.450 119.950 -0.008 0.000 2.420 92 F HA 0.360 4.887 4.527 0.000 0.000 0.352 92 F C 0.576 176.368 175.800 -0.012 0.000 1.108 92 F CA -1.040 56.952 58.000 -0.014 0.000 1.162 92 F CB 0.632 39.632 39.000 0.001 0.000 1.118 92 F HN 0.503 nan 8.300 nan 0.000 0.510 93 D N 3.463 123.947 120.400 0.139 0.000 2.408 93 D HA 0.236 4.876 4.640 0.000 0.000 0.261 93 D C -0.649 175.666 176.300 0.025 0.000 1.190 93 D CA -0.707 53.332 54.000 0.065 0.000 0.910 93 D CB 0.428 41.241 40.800 0.022 0.000 1.097 93 D HN 0.566 nan 8.370 nan 0.000 0.522 94 R N 2.090 122.614 120.500 0.040 0.000 2.423 94 R HA 0.449 4.789 4.340 0.000 0.000 0.293 94 R C -0.788 175.535 176.300 0.037 0.000 1.196 94 R CA -0.722 55.380 56.100 0.003 0.000 1.262 94 R CB 0.544 30.843 30.300 -0.001 0.000 1.116 94 R HN 0.024 nan 8.270 nan 0.000 0.566 95 S N 2.187 117.906 115.700 0.031 0.000 2.465 95 S HA 0.265 4.735 4.470 0.000 0.000 0.307 95 S C 0.752 175.396 174.600 0.075 0.000 1.187 95 S CA 0.571 58.803 58.200 0.053 0.000 1.141 95 S CB 0.527 63.760 63.200 0.056 0.000 1.108 95 S HN 0.917 nan 8.310 nan 0.000 0.525 96 G N 2.642 111.489 108.800 0.078 0.000 2.905 96 G HA2 -0.114 3.846 3.960 0.000 0.000 0.245 96 G HA3 -0.114 3.846 3.960 0.000 0.000 0.245 96 G C -0.839 174.179 174.900 0.197 0.000 1.004 96 G CA -0.585 44.570 45.100 0.091 0.000 1.089 96 G HN 0.632 nan 8.290 nan 0.000 0.456 97 F N 0.848 120.748 119.950 -0.084 0.000 2.842 97 F HA 0.549 5.076 4.527 0.000 0.000 0.319 97 F C 0.214 175.893 175.800 -0.202 0.000 1.159 97 F CA -0.252 57.686 58.000 -0.103 0.000 0.902 97 F CB 0.812 39.766 39.000 -0.076 0.000 1.311 97 F HN 0.779 nan 8.300 nan 0.000 0.453 98 Q N 0.886 120.134 119.800 -0.919 0.000 2.214 98 Q HA 0.494 4.834 4.340 0.000 0.000 0.168 98 Q C -1.442 174.265 176.000 -0.488 0.000 1.047 98 Q CA -0.513 54.870 55.803 -0.701 0.000 1.102 98 Q CB 0.890 29.265 28.738 -0.605 0.000 1.458 98 Q HN 0.559 nan 8.270 nan 0.000 0.561 99 Y N -1.792 118.467 120.300 -0.069 0.000 2.496 99 Y HA 0.218 4.768 4.550 0.000 0.000 0.331 99 Y C 0.121 176.097 175.900 0.126 0.000 1.140 99 Y CA -0.041 58.088 58.100 0.050 0.000 1.166 99 Y CB 0.989 39.473 38.460 0.039 0.000 1.249 99 Y HN 1.015 nan 8.280 nan 0.000 0.479 100 H N -1.326 117.872 119.070 0.212 0.000 3.329 100 H HA -0.201 4.355 4.556 0.000 0.000 0.245 100 H C 0.732 176.141 175.328 0.137 0.000 1.099 100 H CA 0.328 56.451 56.048 0.125 0.000 1.186 100 H CB -0.917 28.896 29.762 0.085 0.000 1.243 100 H HN 0.940 nan 8.280 nan 0.000 0.319 101 G N -0.301 108.608 108.800 0.182 0.000 2.447 101 G HA2 0.202 4.162 3.960 0.000 0.000 0.269 101 G HA3 0.202 4.162 3.960 0.000 0.000 0.269 101 G C 1.008 176.018 174.900 0.184 0.000 1.455 101 G CA 0.098 45.385 45.100 0.311 0.000 1.061 101 G HN 0.295 nan 8.290 nan 0.000 0.545 102 R N -0.826 119.797 120.500 0.204 0.000 2.236 102 R HA 0.039 4.379 4.340 0.000 0.000 0.208 102 R C 2.487 178.701 176.300 -0.144 0.000 1.036 102 R CA 0.976 57.057 56.100 -0.033 0.000 1.001 102 R CB -0.785 29.480 30.300 -0.059 0.000 0.896 102 R HN 0.364 nan 8.270 nan 0.000 0.464 103 V N -1.570 118.214 119.914 -0.217 0.000 2.548 103 V HA -0.141 3.979 4.120 0.000 0.000 0.249 103 V C 2.078 178.085 176.094 -0.144 0.000 1.055 103 V CA 1.470 63.628 62.300 -0.237 0.000 1.065 103 V CB -0.461 31.197 31.823 -0.276 0.000 0.681 103 V HN 0.196 nan 8.190 nan 0.000 0.462 104 Q N 1.046 120.806 119.800 -0.066 0.000 2.172 104 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 104 Q C 2.165 178.090 176.000 -0.126 0.000 0.964 104 Q CA 1.946 57.688 55.803 -0.100 0.000 0.855 104 Q CB -0.188 28.550 28.738 -0.000 0.000 0.918 104 Q HN 0.727 nan 8.270 nan 0.000 0.444 105 A N 0.943 123.700 122.820 -0.104 0.000 2.014 105 A HA -0.080 4.241 4.320 0.000 0.000 0.218 105 A C 1.963 179.492 177.584 -0.092 0.000 1.163 105 A CA 0.632 52.614 52.037 -0.092 0.000 0.652 105 A CB -0.403 18.547 19.000 -0.083 0.000 0.808 105 A HN 0.422 nan 8.150 nan 0.000 0.449 106 L N -0.516 120.639 121.223 -0.113 0.000 2.095 106 L HA -0.007 4.333 4.340 0.000 0.000 0.204 106 L C 2.580 179.391 176.870 -0.099 0.000 1.080 106 L CA 2.147 56.927 54.840 -0.100 0.000 0.759 106 L CB -1.230 40.760 42.059 -0.115 0.000 0.914 106 L HN 0.381 nan 8.230 nan 0.000 0.439 107 A N -0.237 122.465 122.820 -0.197 0.000 1.873 107 A HA -0.270 4.050 4.320 0.000 0.000 0.215 107 A C 2.008 179.492 177.584 -0.167 0.000 1.186 107 A CA 1.710 53.551 52.037 -0.326 0.000 0.616 107 A CB -0.796 17.590 19.000 -1.024 0.000 0.823 107 A HN 0.513 nan 8.150 nan 0.000 0.442 108 D N -0.299 120.008 120.400 -0.155 0.000 2.218 108 D HA -0.009 4.631 4.640 0.000 0.000 0.204 108 D C 1.826 178.113 176.300 -0.022 0.000 0.976 108 D CA 1.379 55.339 54.000 -0.067 0.000 0.853 108 D CB -0.094 40.671 40.800 -0.057 0.000 0.939 108 D HN 0.348 nan 8.370 nan 0.000 0.481 109 A N 0.052 122.855 122.820 -0.028 0.000 1.970 109 A HA 0.264 4.584 4.320 0.000 0.000 0.216 109 A C 2.311 179.901 177.584 0.009 0.000 1.170 109 A CA 1.337 53.366 52.037 -0.012 0.000 0.645 109 A CB -0.713 18.272 19.000 -0.026 0.000 0.816 109 A HN 0.275 nan 8.150 nan 0.000 0.447 110 A N 0.342 123.181 122.820 0.033 0.000 1.902 110 A HA -0.159 4.161 4.320 0.000 0.000 0.217 110 A C 2.227 179.855 177.584 0.074 0.000 1.181 110 A CA 1.495 53.572 52.037 0.066 0.000 0.623 110 A CB -0.439 18.649 19.000 0.145 0.000 0.818 110 A HN 0.540 nan 8.150 nan 0.000 0.443 111 R N -0.845 119.713 120.500 0.097 0.000 2.092 111 R HA -0.114 4.226 4.340 0.000 0.000 0.231 111 R C 2.111 178.437 176.300 0.044 0.000 1.119 111 R CA 1.305 57.456 56.100 0.084 0.000 0.970 111 R CB -0.234 30.129 30.300 0.104 0.000 0.864 111 R HN 0.566 nan 8.270 nan 0.000 0.440 112 E N 1.081 121.299 120.200 0.031 0.000 2.267 112 E HA -0.142 4.208 4.350 0.000 0.000 0.197 112 E C 1.598 178.206 176.600 0.013 0.000 0.998 112 E CA 1.426 57.837 56.400 0.018 0.000 0.830 112 E CB -0.001 29.705 29.700 0.009 0.000 0.751 112 E HN 0.359 nan 8.360 nan 0.000 0.491 113 A N -1.059 121.769 122.820 0.014 0.000 1.903 113 A HA 0.364 4.684 4.320 0.000 0.000 0.213 113 A C 1.897 179.485 177.584 0.007 0.000 1.185 113 A CA 1.165 53.206 52.037 0.007 0.000 0.628 113 A CB -0.062 18.939 19.000 0.002 0.000 0.830 113 A HN 0.457 nan 8.150 nan 0.000 0.446 114 G N -2.389 106.418 108.800 0.012 0.000 3.290 114 G HA2 0.107 4.067 3.960 0.000 0.000 0.220 114 G HA3 0.107 4.067 3.960 0.000 0.000 0.220 114 G C -0.109 174.795 174.900 0.007 0.000 0.940 114 G CA -0.159 44.947 45.100 0.008 0.000 0.884 114 G HN 0.164 nan 8.290 nan 0.000 0.649 115 L N 0.000 121.231 121.223 0.014 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.842 54.840 0.004 0.000 0.813 115 L CB 0.000 42.062 42.059 0.005 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502