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 3eiy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFSNVPAGKD LPQDFNVIIE IPAQSEPVKY EADKALGLLV VDRFIGTGMR DATA SEQUENCE YPVNYGFIPQ TLSGDGDPVD VLVITPFPLL AGSVVRARAL GMLKMTDESG DATA SEQUENCE VDAKLVAVPH DKVCPMTANL KSIDDVPAYL KDQIKHFFEQ YKALEKGKWV DATA SEQUENCE KVEGWDGIDA AHKEITDGVA NFKK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.112 58.200 -0.146 0.000 1.107 2 S CB 0.000 62.929 63.200 -0.452 0.000 0.593 3 F N 3.821 123.804 119.950 0.055 0.000 2.091 3 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 3 F C 2.906 178.756 175.800 0.084 0.000 1.103 3 F CA 1.741 59.794 58.000 0.088 0.000 1.228 3 F CB -1.461 37.648 39.000 0.180 0.000 0.984 3 F HN 0.476 nan 8.300 nan 0.000 0.477 4 S N -0.139 115.713 115.700 0.254 0.000 2.419 4 S HA -0.215 4.255 4.470 -0.001 0.000 0.235 4 S C 1.439 176.116 174.600 0.129 0.000 1.019 4 S CA 1.624 59.932 58.200 0.181 0.000 0.982 4 S CB -0.899 62.393 63.200 0.154 0.000 0.789 4 S HN 0.481 nan 8.310 nan 0.000 0.490 5 N N 0.392 119.153 118.700 0.102 0.000 2.280 5 N HA 0.252 4.992 4.740 -0.001 0.000 0.192 5 N C -0.706 174.836 175.510 0.053 0.000 1.109 5 N CA -0.026 53.066 53.050 0.070 0.000 0.855 5 N CB 0.614 39.131 38.487 0.049 0.000 0.974 5 N HN 0.200 nan 8.380 nan 0.000 0.482 6 V N 2.754 122.705 119.914 0.062 0.000 2.572 6 V HA 0.154 4.273 4.120 -0.001 0.000 0.291 6 V C -1.963 174.132 176.094 0.002 0.000 1.039 6 V CA -1.435 60.882 62.300 0.029 0.000 1.055 6 V CB 0.740 32.578 31.823 0.026 0.000 0.969 6 V HN 0.020 nan 8.190 nan 0.000 0.482 7 P HA 0.150 nan 4.420 nan 0.000 0.271 7 P C 0.519 177.805 177.300 -0.023 0.000 1.218 7 P CA -0.078 63.017 63.100 -0.008 0.000 0.780 7 P CB 0.757 32.457 31.700 -0.000 0.000 0.901 8 A N 2.326 125.128 122.820 -0.030 0.000 2.019 8 A HA 0.263 4.582 4.320 -0.001 0.000 0.219 8 A C 1.072 178.681 177.584 0.041 0.000 1.164 8 A CA 1.914 53.937 52.037 -0.023 0.000 0.644 8 A CB -1.076 17.898 19.000 -0.044 0.000 0.805 8 A HN 0.697 nan 8.150 nan 0.000 0.449 9 G N -2.736 106.086 108.800 0.037 0.000 2.387 9 G HA2 0.399 4.359 3.960 -0.001 0.000 0.294 9 G HA3 0.399 4.359 3.960 -0.001 0.000 0.294 9 G C -0.097 174.818 174.900 0.026 0.000 1.509 9 G CA -0.167 44.966 45.100 0.056 0.000 0.806 9 G HN -0.016 nan 8.290 nan 0.000 0.546 10 K N -0.901 119.505 120.400 0.011 0.000 2.296 10 K HA 0.103 4.423 4.320 -0.001 0.000 0.200 10 K C -0.171 176.435 176.600 0.010 0.000 1.048 10 K CA 0.824 57.110 56.287 -0.001 0.000 0.966 10 K CB 0.357 32.843 32.500 -0.023 0.000 0.754 10 K HN 0.322 nan 8.250 nan 0.000 0.466 11 D N 0.390 120.804 120.400 0.023 0.000 2.584 11 D HA 0.145 4.784 4.640 -0.001 0.000 0.238 11 D C -1.101 175.212 176.300 0.022 0.000 1.302 11 D CA -0.195 53.816 54.000 0.018 0.000 0.884 11 D CB 0.181 40.989 40.800 0.013 0.000 1.456 11 D HN -0.092 nan 8.370 nan 0.000 0.528 12 L N 2.611 123.847 121.223 0.022 0.000 2.439 12 L HA 0.354 4.694 4.340 -0.001 0.000 0.269 12 L C -0.716 176.126 176.870 -0.045 0.000 1.179 12 L CA -1.002 53.847 54.840 0.014 0.000 0.828 12 L CB 0.671 42.740 42.059 0.016 0.000 1.106 12 L HN 0.230 nan 8.230 nan 0.000 0.467 13 P HA -0.071 nan 4.420 nan 0.000 0.251 13 P C 0.689 177.963 177.300 -0.044 0.000 1.223 13 P CA 0.352 63.394 63.100 -0.097 0.000 0.796 13 P CB 0.327 31.932 31.700 -0.160 0.000 1.068 14 Q N 0.487 120.193 119.800 -0.156 0.000 2.269 14 Q HA -0.050 4.290 4.340 -0.001 0.000 0.201 14 Q C -0.157 175.965 176.000 0.203 0.000 0.946 14 Q CA 1.186 56.979 55.803 -0.017 0.000 0.877 14 Q CB -0.469 28.195 28.738 -0.124 0.000 0.963 14 Q HN 0.107 nan 8.270 nan 0.000 0.472 15 D N 0.719 121.202 120.400 0.138 0.000 2.464 15 D HA 0.323 4.962 4.640 -0.001 0.000 0.243 15 D C -1.202 175.153 176.300 0.091 0.000 1.104 15 D CA -0.706 53.322 54.000 0.047 0.000 0.883 15 D CB -0.122 40.703 40.800 0.042 0.000 1.050 15 D HN 0.145 nan 8.370 nan 0.000 0.524 16 F N 0.771 120.726 119.950 0.008 0.000 2.631 16 F HA 0.643 5.170 4.527 -0.000 0.000 0.328 16 F C -0.334 175.444 175.800 -0.038 0.000 1.067 16 F CA -1.190 56.798 58.000 -0.019 0.000 0.969 16 F CB 0.976 39.965 39.000 -0.017 0.000 1.332 16 F HN -0.130 nan 8.300 nan 0.000 0.490 17 N N 0.483 119.266 118.700 0.139 0.000 2.405 17 N HA 0.608 5.347 4.740 -0.001 0.000 0.299 17 N C -1.467 174.060 175.510 0.028 0.000 1.075 17 N CA -0.528 52.521 53.050 -0.001 0.000 0.884 17 N CB 2.339 40.799 38.487 -0.044 0.000 1.194 17 N HN 0.515 nan 8.380 nan 0.000 0.491 18 V N 2.389 122.256 119.914 -0.079 0.000 2.531 18 V HA 0.455 4.574 4.120 -0.001 0.000 0.301 18 V C 0.207 176.110 176.094 -0.318 0.000 1.034 18 V CA -0.735 61.462 62.300 -0.172 0.000 0.865 18 V CB 1.638 33.422 31.823 -0.065 0.000 0.995 18 V HN 0.505 nan 8.190 nan 0.000 0.424 19 I N 5.463 125.667 120.570 -0.610 0.000 2.342 19 I HA 0.303 4.473 4.170 -0.001 0.000 0.291 19 I C -0.225 175.576 176.117 -0.526 0.000 1.010 19 I CA -0.362 60.555 61.300 -0.638 0.000 1.308 19 I CB 1.076 38.473 38.000 -1.005 0.000 1.400 19 I HN 0.366 nan 8.210 nan 0.000 0.488 20 I N 6.883 127.273 120.570 -0.301 0.000 2.416 20 I HA 0.095 4.264 4.170 -0.001 0.000 0.288 20 I C 1.104 177.121 176.117 -0.166 0.000 1.051 20 I CA 0.388 61.569 61.300 -0.199 0.000 1.375 20 I CB 0.783 38.711 38.000 -0.120 0.000 1.407 20 I HN 0.730 nan 8.210 nan 0.000 0.516 21 E N 5.365 125.492 120.200 -0.120 0.000 2.244 21 E HA 0.276 4.625 4.350 -0.001 0.000 0.196 21 E C -0.111 176.475 176.600 -0.024 0.000 0.939 21 E CA 0.604 56.979 56.400 -0.042 0.000 0.884 21 E CB 0.682 30.396 29.700 0.022 0.000 0.850 21 E HN 0.480 nan 8.360 nan 0.000 0.481 22 I N 2.181 122.719 120.570 -0.054 0.000 2.503 22 I HA 0.267 4.437 4.170 -0.001 0.000 0.282 22 I C -2.673 173.398 176.117 -0.076 0.000 1.059 22 I CA -2.544 58.706 61.300 -0.083 0.000 1.081 22 I CB 2.041 39.866 38.000 -0.292 0.000 1.210 22 I HN -0.259 nan 8.210 nan 0.000 0.450 23 P HA 0.078 nan 4.420 nan 0.000 0.268 23 P C -0.125 177.179 177.300 0.005 0.000 1.205 23 P CA -0.205 62.888 63.100 -0.012 0.000 0.771 23 P CB 0.649 32.347 31.700 -0.003 0.000 0.858 24 A N 3.606 126.437 122.820 0.018 0.000 2.584 24 A HA -0.053 4.266 4.320 -0.001 0.000 0.239 24 A C 0.899 178.499 177.584 0.027 0.000 1.043 24 A CA 0.434 52.483 52.037 0.022 0.000 0.756 24 A CB -0.607 18.405 19.000 0.020 0.000 0.963 24 A HN 0.671 nan 8.150 nan 0.000 0.511 25 Q N -0.490 119.323 119.800 0.022 0.000 2.416 25 Q HA -0.196 4.143 4.340 -0.001 0.000 0.235 25 Q C 0.627 176.659 176.000 0.052 0.000 0.773 25 Q CA 1.359 57.182 55.803 0.033 0.000 1.286 25 Q CB -2.854 25.905 28.738 0.035 0.000 1.556 25 Q HN 1.396 nan 8.270 nan 0.000 0.650 26 S N -0.282 115.452 115.700 0.058 0.000 2.584 26 S HA 0.313 4.783 4.470 -0.001 0.000 0.270 26 S C 0.414 175.069 174.600 0.092 0.000 1.346 26 S CA -0.611 57.631 58.200 0.069 0.000 1.018 26 S CB 1.296 64.533 63.200 0.063 0.000 0.899 26 S HN 0.199 nan 8.310 nan 0.000 0.542 27 E N 1.999 122.257 120.200 0.097 0.000 2.459 27 E HA 0.040 4.389 4.350 -0.001 0.000 0.264 27 E C -1.930 174.741 176.600 0.117 0.000 1.055 27 E CA -1.047 55.419 56.400 0.110 0.000 0.957 27 E CB 0.030 29.801 29.700 0.118 0.000 0.952 27 E HN 0.509 nan 8.360 nan 0.000 0.448 28 P HA 0.044 nan 4.420 nan 0.000 0.231 28 P C -1.029 176.301 177.300 0.050 0.000 1.756 28 P CA 0.234 63.419 63.100 0.142 0.000 0.990 28 P CB -0.169 31.629 31.700 0.164 0.000 1.973 29 V N 2.265 122.150 119.914 -0.049 0.000 2.444 29 V HA 0.282 4.401 4.120 -0.001 0.000 0.294 29 V C 0.514 176.468 176.094 -0.233 0.000 1.022 29 V CA -0.765 61.311 62.300 -0.373 0.000 0.850 29 V CB 2.612 34.067 31.823 -0.614 0.000 0.992 29 V HN 0.098 nan 8.190 nan 0.000 0.426 30 K N 4.398 124.657 120.400 -0.236 0.000 2.250 30 K HA 0.343 4.663 4.320 -0.001 0.000 0.285 30 K C -1.192 175.293 176.600 -0.191 0.000 1.097 30 K CA -0.158 56.097 56.287 -0.053 0.000 0.913 30 K CB 0.237 32.789 32.500 0.088 0.000 1.179 30 K HN 0.612 nan 8.250 nan 0.000 0.462 31 Y N 1.444 121.736 120.300 -0.013 0.000 2.320 31 Y HA 0.197 4.747 4.550 -0.001 0.000 0.324 31 Y C 0.632 176.548 175.900 0.026 0.000 1.190 31 Y CA -0.179 57.920 58.100 -0.001 0.000 1.215 31 Y CB 1.210 39.666 38.460 -0.008 0.000 1.221 31 Y HN 0.391 nan 8.280 nan 0.000 0.486 32 E N 1.144 121.449 120.200 0.174 0.000 2.234 32 E HA 0.582 4.931 4.350 -0.001 0.000 0.266 32 E C -1.142 175.513 176.600 0.092 0.000 0.877 32 E CA -1.144 55.310 56.400 0.090 0.000 0.758 32 E CB 1.952 31.676 29.700 0.040 0.000 1.170 32 E HN 0.725 nan 8.360 nan 0.000 0.415 33 A N 2.958 125.792 122.820 0.023 0.000 2.488 33 A HA 0.024 4.344 4.320 -0.001 0.000 0.249 33 A C -0.030 177.609 177.584 0.091 0.000 1.083 33 A CA 0.049 52.137 52.037 0.084 0.000 0.768 33 A CB 0.206 19.128 19.000 -0.130 0.000 1.017 33 A HN 0.593 nan 8.150 nan 0.000 0.496 34 D N 2.273 122.812 120.400 0.232 0.000 2.359 34 D HA 0.213 4.852 4.640 -0.001 0.000 0.230 34 D C 0.603 177.041 176.300 0.230 0.000 1.118 34 D CA -0.247 53.846 54.000 0.155 0.000 0.844 34 D CB 0.881 41.752 40.800 0.117 0.000 1.059 34 D HN 0.499 nan 8.370 nan 0.000 0.493 35 K N 2.060 122.563 120.400 0.172 0.000 2.365 35 K HA 0.012 4.332 4.320 -0.001 0.000 0.199 35 K C 1.607 178.286 176.600 0.132 0.000 1.045 35 K CA 0.666 57.084 56.287 0.219 0.000 0.962 35 K CB 0.312 32.912 32.500 0.167 0.000 0.759 35 K HN 0.407 nan 8.250 nan 0.000 0.469 36 A N -0.037 122.836 122.820 0.088 0.000 2.132 36 A HA 0.095 4.415 4.320 -0.001 0.000 0.213 36 A C 1.629 179.234 177.584 0.034 0.000 1.154 36 A CA 0.601 52.672 52.037 0.056 0.000 0.753 36 A CB -0.039 18.988 19.000 0.045 0.000 0.826 36 A HN 0.159 nan 8.150 nan 0.000 0.469 37 L N -1.895 119.350 121.223 0.038 0.000 2.556 37 L HA 0.256 4.596 4.340 -0.001 0.000 0.226 37 L C 1.647 178.487 176.870 -0.049 0.000 1.089 37 L CA 0.558 55.403 54.840 0.009 0.000 0.864 37 L CB -0.068 42.009 42.059 0.030 0.000 1.067 37 L HN 0.484 nan 8.230 nan 0.000 0.477 38 G N 1.453 110.204 108.800 -0.083 0.000 2.179 38 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 38 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 38 G C -0.079 174.522 174.900 -0.499 0.000 1.010 38 G CA 0.352 45.224 45.100 -0.380 0.000 0.736 38 G HN 0.245 nan 8.290 nan 0.000 0.513 39 L N -0.998 120.180 121.223 -0.074 0.000 2.371 39 L HA 0.619 4.958 4.340 -0.001 0.000 0.262 39 L C 0.607 177.663 176.870 0.311 0.000 1.006 39 L CA -1.340 53.544 54.840 0.073 0.000 0.818 39 L CB 1.874 43.958 42.059 0.042 0.000 1.354 39 L HN -0.024 nan 8.230 nan 0.000 0.415 40 L N 2.087 123.486 121.223 0.292 0.000 2.367 40 L HA 0.373 4.712 4.340 -0.001 0.000 0.275 40 L C -0.517 176.504 176.870 0.252 0.000 1.129 40 L CA -0.351 54.648 54.840 0.266 0.000 0.839 40 L CB 1.206 43.354 42.059 0.149 0.000 1.133 40 L HN 0.237 nan 8.230 nan 0.000 0.453 41 V N 3.718 123.783 119.914 0.252 0.000 2.555 41 V HA 0.250 4.370 4.120 -0.001 0.000 0.302 41 V C 0.049 176.236 176.094 0.155 0.000 1.038 41 V CA -0.805 61.610 62.300 0.192 0.000 0.887 41 V CB 2.228 34.121 31.823 0.117 0.000 0.991 41 V HN 0.388 nan 8.190 nan 0.000 0.434 42 V N 3.709 123.653 119.914 0.050 0.000 2.403 42 V HA 0.027 4.147 4.120 -0.001 0.000 0.265 42 V C 1.088 177.111 176.094 -0.119 0.000 1.034 42 V CA 0.349 62.515 62.300 -0.224 0.000 1.036 42 V CB 0.393 32.085 31.823 -0.218 0.000 1.032 42 V HN 1.061 nan 8.190 nan 0.000 0.478 43 D N 4.319 124.644 120.400 -0.125 0.000 2.085 43 D HA -0.021 4.618 4.640 -0.001 0.000 0.199 43 D C 1.000 177.279 176.300 -0.036 0.000 0.981 43 D CA 1.217 55.192 54.000 -0.043 0.000 0.834 43 D CB 0.381 41.180 40.800 -0.001 0.000 0.992 43 D HN 0.729 nan 8.370 nan 0.000 0.457 44 R N -1.846 118.608 120.500 -0.077 0.000 2.690 44 R HA 0.241 4.580 4.340 -0.001 0.000 0.269 44 R C -1.367 174.886 176.300 -0.079 0.000 1.037 44 R CA -0.798 55.300 56.100 -0.003 0.000 0.877 44 R CB -0.077 30.244 30.300 0.035 0.000 1.255 44 R HN -0.100 nan 8.270 nan 0.000 0.467 45 F N 2.192 122.119 119.950 -0.038 0.000 2.502 45 F HA 0.289 4.815 4.527 -0.001 0.000 0.371 45 F C 0.964 176.770 175.800 0.011 0.000 1.083 45 F CA -0.368 57.625 58.000 -0.012 0.000 1.174 45 F CB 0.621 39.616 39.000 -0.008 0.000 1.096 45 F HN 0.225 nan 8.300 nan 0.000 0.545 46 I N 3.894 124.546 120.570 0.137 0.000 2.742 46 I HA -0.086 4.083 4.170 -0.001 0.000 0.287 46 I C 1.671 177.845 176.117 0.097 0.000 1.186 46 I CA 0.426 61.796 61.300 0.116 0.000 1.417 46 I CB 0.383 38.489 38.000 0.176 0.000 1.377 46 I HN 0.876 nan 8.210 nan 0.000 0.556 47 G N 4.056 112.874 108.800 0.031 0.000 2.442 47 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 47 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 47 G C 1.480 176.390 174.900 0.017 0.000 1.141 47 G CA 1.240 46.351 45.100 0.017 0.000 0.763 47 G HN 0.708 nan 8.290 nan 0.000 0.554 48 T N -2.469 112.086 114.554 0.001 0.000 3.088 48 T HA 0.347 4.697 4.350 -0.001 0.000 0.259 48 T C 2.006 176.736 174.700 0.050 0.000 1.122 48 T CA 0.952 63.057 62.100 0.008 0.000 1.095 48 T CB 0.022 68.873 68.868 -0.030 0.000 0.930 48 T HN 1.340 nan 8.240 nan 0.000 0.508 49 G N 1.484 110.333 108.800 0.083 0.000 2.162 49 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 49 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 49 G C 0.078 175.054 174.900 0.127 0.000 0.976 49 G CA 0.352 45.518 45.100 0.110 0.000 0.655 49 G HN 0.580 nan 8.290 nan 0.000 0.533 50 M N 0.086 119.768 119.600 0.137 0.000 2.243 50 M HA 0.416 4.895 4.480 -0.001 0.000 0.341 50 M C 0.997 177.477 176.300 0.300 0.000 1.130 50 M CA 0.323 55.743 55.300 0.200 0.000 1.162 50 M CB 0.624 33.316 32.600 0.155 0.000 1.497 50 M HN 0.175 nan 8.290 nan 0.000 0.456 51 R N 1.237 121.865 120.500 0.212 0.000 2.637 51 R HA 0.386 4.725 4.340 -0.001 0.000 0.291 51 R C -1.461 174.627 176.300 -0.355 0.000 0.963 51 R CA -0.845 55.295 56.100 0.067 0.000 0.901 51 R CB 1.282 31.617 30.300 0.058 0.000 1.160 51 R HN 0.530 nan 8.270 nan 0.000 0.457 52 Y N 3.054 122.990 120.300 -0.607 0.000 2.729 52 Y HA -0.017 4.532 4.550 -0.001 0.000 0.331 52 Y C -1.006 174.585 175.900 -0.516 0.000 1.208 52 Y CA -1.076 56.453 58.100 -0.952 0.000 1.521 52 Y CB 0.435 38.537 38.460 -0.596 0.000 1.233 52 Y HN 0.469 nan 8.280 nan 0.000 0.539 53 P HA -0.085 nan 4.420 nan 0.000 0.229 53 P C -0.207 177.056 177.300 -0.061 0.000 1.160 53 P CA 1.024 64.029 63.100 -0.159 0.000 0.777 53 P CB 0.210 31.835 31.700 -0.125 0.000 0.814 54 V N -4.575 115.317 119.914 -0.037 0.000 3.181 54 V HA 0.498 4.618 4.120 -0.001 0.000 0.308 54 V C -0.557 175.577 176.094 0.066 0.000 1.214 54 V CA -1.508 60.808 62.300 0.026 0.000 1.053 54 V CB 1.453 33.308 31.823 0.054 0.000 1.069 54 V HN -0.200 nan 8.190 nan 0.000 0.441 55 N N 1.148 119.886 118.700 0.063 0.000 2.454 55 N HA 0.217 4.957 4.740 -0.001 0.000 0.254 55 N C -1.403 174.191 175.510 0.140 0.000 1.228 55 N CA 0.328 53.415 53.050 0.062 0.000 0.900 55 N CB 0.744 39.247 38.487 0.027 0.000 1.089 55 N HN 0.869 nan 8.380 nan 0.000 0.449 56 Y N -0.159 120.083 120.300 -0.095 0.000 2.442 56 Y HA 0.588 5.138 4.550 -0.001 0.000 0.344 56 Y C 0.104 175.959 175.900 -0.076 0.000 0.976 56 Y CA -0.473 57.577 58.100 -0.083 0.000 1.040 56 Y CB 1.363 39.654 38.460 -0.280 0.000 1.228 56 Y HN 0.647 nan 8.280 nan 0.000 0.451 57 G N 3.514 112.007 108.800 -0.513 0.000 2.588 57 G HA2 0.511 4.471 3.960 -0.001 0.000 0.281 57 G HA3 0.511 4.471 3.960 -0.001 0.000 0.281 57 G C -1.902 172.803 174.900 -0.325 0.000 1.223 57 G CA -0.374 44.487 45.100 -0.398 0.000 0.871 57 G HN 0.826 nan 8.290 nan 0.000 0.492 58 F N -1.362 118.400 119.950 -0.313 0.000 2.662 58 F HA 0.794 5.321 4.527 -0.001 0.000 0.312 58 F C -0.936 174.772 175.800 -0.153 0.000 1.113 58 F CA -1.611 56.247 58.000 -0.237 0.000 0.951 58 F CB 1.255 40.114 39.000 -0.235 0.000 1.344 58 F HN 0.405 nan 8.300 nan 0.000 0.462 59 I N 4.012 124.559 120.570 -0.039 0.000 2.337 59 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 59 I C -2.135 173.986 176.117 0.007 0.000 1.046 59 I CA -1.942 59.306 61.300 -0.085 0.000 1.324 59 I CB 0.952 38.905 38.000 -0.077 0.000 1.409 59 I HN 0.330 nan 8.210 nan 0.000 0.494 60 P HA 0.013 nan 4.420 nan 0.000 0.272 60 P C -0.630 176.547 177.300 -0.205 0.000 1.223 60 P CA -0.008 63.088 63.100 -0.006 0.000 0.784 60 P CB 0.587 32.259 31.700 -0.046 0.000 0.923 61 Q N -2.259 117.241 119.800 -0.500 0.000 2.487 61 Q HA -0.142 4.197 4.340 -0.001 0.000 0.279 61 Q C -0.099 175.352 176.000 -0.915 0.000 1.228 61 Q CA 1.046 56.142 55.803 -1.177 0.000 0.873 61 Q CB -2.359 26.055 28.738 -0.539 0.000 1.260 61 Q HN 0.803 nan 8.270 nan 0.000 0.471 62 T N -2.539 111.679 114.554 -0.560 0.000 2.901 62 T HA 0.795 5.144 4.350 -0.001 0.000 0.293 62 T C -0.994 173.721 174.700 0.026 0.000 1.084 62 T CA -1.070 60.938 62.100 -0.153 0.000 1.008 62 T CB 2.375 71.198 68.868 -0.075 0.000 1.170 62 T HN 0.177 nan 8.240 nan 0.000 0.509 63 L N 1.465 122.768 121.223 0.134 0.000 2.555 63 L HA 0.671 5.011 4.340 -0.001 0.000 0.264 63 L C -0.116 176.798 176.870 0.074 0.000 0.972 63 L CA -0.193 54.736 54.840 0.149 0.000 0.876 63 L CB 1.643 43.847 42.059 0.242 0.000 1.216 63 L HN 0.962 nan 8.230 nan 0.000 0.415 64 S N 2.317 118.040 115.700 0.038 0.000 2.661 64 S HA 0.508 4.977 4.470 -0.001 0.000 0.265 64 S C 1.491 176.100 174.600 0.014 0.000 1.225 64 S CA 0.249 58.458 58.200 0.016 0.000 0.986 64 S CB 1.083 64.284 63.200 0.001 0.000 1.008 64 S HN 0.934 nan 8.310 nan 0.000 0.565 65 G N 0.674 109.476 108.800 0.003 0.000 2.475 65 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 65 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 65 G C 0.692 175.591 174.900 -0.002 0.000 1.125 65 G CA 1.449 46.549 45.100 0.000 0.000 0.755 65 G HN 0.869 nan 8.290 nan 0.000 0.565 66 D N -1.603 118.794 120.400 -0.005 0.000 2.339 66 D HA 0.293 4.933 4.640 -0.001 0.000 0.217 66 D C 1.695 177.993 176.300 -0.004 0.000 1.050 66 D CA 0.687 54.682 54.000 -0.009 0.000 0.856 66 D CB -0.299 40.491 40.800 -0.016 0.000 0.922 66 D HN 0.476 nan 8.370 nan 0.000 0.518 67 G N -0.390 108.414 108.800 0.006 0.000 2.175 67 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.244 67 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.244 67 G C -0.354 174.551 174.900 0.009 0.000 0.982 67 G CA 0.091 45.198 45.100 0.012 0.000 0.641 67 G HN 0.385 nan 8.290 nan 0.000 0.527 68 D N 1.010 121.406 120.400 -0.006 0.000 2.268 68 D HA 0.557 5.196 4.640 -0.001 0.000 0.249 68 D C -2.146 174.137 176.300 -0.029 0.000 1.008 68 D CA -1.487 52.492 54.000 -0.036 0.000 0.939 68 D CB 1.373 42.147 40.800 -0.044 0.000 1.170 68 D HN 0.035 nan 8.370 nan 0.000 0.468 69 P HA -0.010 nan 4.420 nan 0.000 0.270 69 P C -0.254 177.048 177.300 0.003 0.000 1.227 69 P CA -0.355 62.728 63.100 -0.028 0.000 0.788 69 P CB 0.490 32.167 31.700 -0.038 0.000 0.926 70 V N 2.523 122.444 119.914 0.011 0.000 2.529 70 V HA -0.013 4.106 4.120 -0.001 0.000 0.292 70 V C 0.477 176.573 176.094 0.004 0.000 1.028 70 V CA 0.551 62.842 62.300 -0.014 0.000 1.074 70 V CB -0.452 31.330 31.823 -0.069 0.000 0.958 70 V HN 0.475 nan 8.190 nan 0.000 0.481 71 D N 3.926 124.328 120.400 0.004 0.000 2.302 71 D HA 0.453 5.092 4.640 -0.001 0.000 0.248 71 D C -0.363 175.942 176.300 0.009 0.000 1.094 71 D CA 0.054 54.051 54.000 -0.005 0.000 0.897 71 D CB 1.931 42.800 40.800 0.115 0.000 1.200 71 D HN 0.294 nan 8.370 nan 0.000 0.429 72 V N 2.511 122.404 119.914 -0.034 0.000 2.623 72 V HA 0.291 4.410 4.120 -0.001 0.000 0.304 72 V C -0.080 176.104 176.094 0.149 0.000 1.054 72 V CA -0.871 61.467 62.300 0.062 0.000 0.882 72 V CB 1.813 33.677 31.823 0.069 0.000 1.002 72 V HN 0.317 nan 8.190 nan 0.000 0.424 73 L N 4.787 126.161 121.223 0.251 0.000 2.260 73 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 73 L C -0.441 176.530 176.870 0.167 0.000 1.057 73 L CA -0.461 54.543 54.840 0.273 0.000 0.811 73 L CB 1.396 43.638 42.059 0.306 0.000 1.184 73 L HN 0.423 nan 8.230 nan 0.000 0.429 74 V N 5.096 125.082 119.914 0.120 0.000 2.357 74 V HA 0.378 4.498 4.120 -0.001 0.000 0.284 74 V C 0.306 176.430 176.094 0.051 0.000 1.018 74 V CA -0.482 61.862 62.300 0.072 0.000 0.841 74 V CB 1.547 33.392 31.823 0.037 0.000 0.991 74 V HN 0.506 nan 8.190 nan 0.000 0.437 75 I N 5.456 126.047 120.570 0.034 0.000 2.416 75 I HA 0.468 4.638 4.170 -0.001 0.000 0.288 75 I C 0.604 176.719 176.117 -0.003 0.000 1.051 75 I CA 0.350 61.655 61.300 0.009 0.000 1.375 75 I CB 1.224 39.219 38.000 -0.010 0.000 1.407 75 I HN 0.802 nan 8.210 nan 0.000 0.516 76 T N 2.668 117.217 114.554 -0.008 0.000 2.896 76 T HA 0.446 4.795 4.350 -0.001 0.000 0.297 76 T C -1.862 172.805 174.700 -0.055 0.000 1.108 76 T CA -1.390 60.704 62.100 -0.011 0.000 1.004 76 T CB 1.901 70.782 68.868 0.022 0.000 1.159 76 T HN 0.352 nan 8.240 nan 0.000 0.499 77 P HA 0.213 nan 4.420 nan 0.000 0.223 77 P C -0.520 176.446 177.300 -0.556 0.000 1.151 77 P CA 0.524 63.448 63.100 -0.293 0.000 0.787 77 P CB -0.040 31.484 31.700 -0.294 0.000 0.788 78 F N -0.418 119.534 119.950 0.003 0.000 2.588 78 F HA 0.451 4.978 4.527 -0.001 0.000 0.310 78 F C -2.314 173.485 175.800 -0.001 0.000 1.082 78 F CA -2.912 55.090 58.000 0.003 0.000 0.929 78 F CB 0.950 39.949 39.000 -0.001 0.000 1.254 78 F HN -0.370 nan 8.300 nan 0.000 0.455 79 P HA 0.169 nan 4.420 nan 0.000 0.268 79 P C -0.728 176.620 177.300 0.080 0.000 1.208 79 P CA -0.026 63.130 63.100 0.094 0.000 0.777 79 P CB 0.531 32.276 31.700 0.074 0.000 0.875 80 L N 1.880 123.126 121.223 0.039 0.000 2.379 80 L HA 0.297 4.636 4.340 -0.001 0.000 0.269 80 L C 0.405 177.270 176.870 -0.007 0.000 1.084 80 L CA -1.232 53.617 54.840 0.014 0.000 0.802 80 L CB 0.439 42.494 42.059 -0.006 0.000 1.175 80 L HN 0.215 nan 8.230 nan 0.000 0.448 81 L N 2.400 123.612 121.223 -0.017 0.000 2.462 81 L HA 0.180 4.519 4.340 -0.001 0.000 0.272 81 L C 0.461 177.302 176.870 -0.048 0.000 1.166 81 L CA 0.257 55.079 54.840 -0.031 0.000 0.880 81 L CB 0.575 42.618 42.059 -0.027 0.000 1.142 81 L HN 0.690 nan 8.230 nan 0.000 0.473 82 A N 3.910 126.689 122.820 -0.068 0.000 2.520 82 A HA 0.471 4.790 4.320 -0.001 0.000 0.245 82 A C 1.295 178.845 177.584 -0.057 0.000 1.072 82 A CA 0.461 52.443 52.037 -0.093 0.000 0.761 82 A CB -0.485 18.413 19.000 -0.170 0.000 1.004 82 A HN 1.659 nan 8.150 nan 0.000 0.499 83 G N 1.471 110.245 108.800 -0.042 0.000 2.195 83 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.246 83 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.246 83 G C 0.640 175.573 174.900 0.056 0.000 0.984 83 G CA 0.853 45.990 45.100 0.061 0.000 0.633 83 G HN 2.113 nan 8.290 nan 0.000 0.525 84 S N -0.774 114.916 115.700 -0.017 0.000 2.645 84 S HA 0.751 5.221 4.470 -0.001 0.000 0.266 84 S C 0.095 174.653 174.600 -0.071 0.000 1.258 84 S CA -0.059 58.126 58.200 -0.025 0.000 0.990 84 S CB 2.406 65.588 63.200 -0.031 0.000 0.967 84 S HN 1.115 nan 8.310 nan 0.000 0.556 85 V N 1.093 120.969 119.914 -0.063 0.000 2.555 85 V HA 0.705 4.825 4.120 -0.001 0.000 0.302 85 V C -0.426 175.616 176.094 -0.085 0.000 1.038 85 V CA -0.792 61.452 62.300 -0.095 0.000 0.887 85 V CB 1.397 33.177 31.823 -0.072 0.000 0.991 85 V HN 0.804 nan 8.190 nan 0.000 0.434 86 V N 5.535 125.387 119.914 -0.102 0.000 2.531 86 V HA 0.540 4.660 4.120 -0.001 0.000 0.301 86 V C 0.056 176.079 176.094 -0.120 0.000 1.034 86 V CA -0.788 61.457 62.300 -0.092 0.000 0.865 86 V CB 1.726 33.504 31.823 -0.076 0.000 0.995 86 V HN 0.961 nan 8.190 nan 0.000 0.424 87 R N 4.879 125.307 120.500 -0.121 0.000 2.401 87 R HA 0.646 4.986 4.340 -0.001 0.000 0.299 87 R C -0.234 175.946 176.300 -0.200 0.000 1.064 87 R CA 0.696 56.701 56.100 -0.159 0.000 1.000 87 R CB 0.788 31.001 30.300 -0.144 0.000 0.973 87 R HN 0.937 nan 8.270 nan 0.000 0.438 88 A N 4.549 127.112 122.820 -0.429 0.000 2.532 88 A HA 0.696 5.015 4.320 -0.001 0.000 0.290 88 A C -1.199 175.843 177.584 -0.903 0.000 1.143 88 A CA -1.030 50.662 52.037 -0.575 0.000 0.728 88 A CB 1.444 20.119 19.000 -0.542 0.000 1.317 88 A HN 0.908 nan 8.150 nan 0.000 0.414 89 R N -0.162 120.026 120.500 -0.519 0.000 2.808 89 R HA 0.834 5.173 4.340 -0.001 0.000 0.272 89 R C -0.519 175.861 176.300 0.132 0.000 0.995 89 R CA -0.344 55.633 56.100 -0.205 0.000 0.917 89 R CB 1.860 32.115 30.300 -0.074 0.000 1.217 89 R HN 1.104 nan 8.270 nan 0.000 0.471 90 A N 1.949 124.994 122.820 0.375 0.000 2.304 90 A HA 0.495 4.815 4.320 -0.001 0.000 0.301 90 A C 0.413 178.053 177.584 0.094 0.000 1.132 90 A CA -0.914 51.301 52.037 0.297 0.000 0.819 90 A CB 0.615 19.746 19.000 0.218 0.000 1.094 90 A HN 0.810 nan 8.150 nan 0.000 0.492 91 L N 0.989 122.249 121.223 0.061 0.000 2.609 91 L HA 0.434 4.774 4.340 -0.001 0.000 0.230 91 L C 1.179 178.042 176.870 -0.012 0.000 1.064 91 L CA 0.747 55.590 54.840 0.005 0.000 0.873 91 L CB 0.252 42.310 42.059 -0.002 0.000 1.139 91 L HN 0.980 nan 8.230 nan 0.000 0.490 92 G N 0.518 109.327 108.800 0.016 0.000 2.368 92 G HA2 0.307 4.267 3.960 -0.001 0.000 0.269 92 G HA3 0.307 4.267 3.960 -0.001 0.000 0.269 92 G C -1.575 173.378 174.900 0.088 0.000 1.291 92 G CA -0.161 44.961 45.100 0.036 0.000 0.903 92 G HN -0.043 nan 8.290 nan 0.000 0.483 93 M N -1.363 118.331 119.600 0.157 0.000 2.534 93 M HA 0.805 5.284 4.480 -0.001 0.000 0.280 93 M C -2.184 174.212 176.300 0.161 0.000 1.217 93 M CA -0.955 54.426 55.300 0.134 0.000 0.893 93 M CB 2.235 34.855 32.600 0.034 0.000 1.730 93 M HN 0.884 nan 8.290 nan 0.000 0.483 94 L N 2.532 123.749 121.223 -0.010 0.000 2.272 94 L HA 0.590 4.929 4.340 -0.001 0.000 0.289 94 L C -0.941 175.768 176.870 -0.269 0.000 1.032 94 L CA 0.200 54.847 54.840 -0.321 0.000 0.810 94 L CB 1.287 43.033 42.059 -0.521 0.000 1.205 94 L HN 0.735 nan 8.230 nan 0.000 0.422 95 K N 5.960 126.204 120.400 -0.259 0.000 2.183 95 K HA 0.715 5.034 4.320 -0.001 0.000 0.274 95 K C -0.809 175.674 176.600 -0.195 0.000 1.009 95 K CA -0.071 56.109 56.287 -0.178 0.000 0.888 95 K CB 1.366 33.800 32.500 -0.110 0.000 1.078 95 K HN 0.599 nan 8.250 nan 0.000 0.459 96 M N 0.625 120.131 119.600 -0.156 0.000 2.683 96 M HA 0.336 4.815 4.480 -0.001 0.000 0.274 96 M C -1.078 175.173 176.300 -0.082 0.000 1.272 96 M CA -0.871 54.352 55.300 -0.128 0.000 0.833 96 M CB 2.751 35.246 32.600 -0.174 0.000 1.708 96 M HN 0.637 nan 8.290 nan 0.000 0.463 97 T N -1.785 112.746 114.554 -0.040 0.000 2.861 97 T HA 0.772 5.121 4.350 -0.001 0.000 0.287 97 T C -1.233 173.342 174.700 -0.208 0.000 1.003 97 T CA -0.880 61.186 62.100 -0.056 0.000 0.977 97 T CB 1.637 70.546 68.868 0.069 0.000 0.996 97 T HN 0.698 nan 8.240 nan 0.000 0.448 98 D N 0.626 120.756 120.400 -0.450 0.000 2.712 98 D HA 0.237 4.876 4.640 -0.001 0.000 0.252 98 D C 1.332 176.786 176.300 -1.410 0.000 1.123 98 D CA -0.765 52.678 54.000 -0.929 0.000 1.109 98 D CB 0.383 40.879 40.800 -0.508 0.000 1.313 98 D HN 0.530 nan 8.370 nan 0.000 0.629 99 E N -0.047 119.239 120.200 -1.524 0.000 2.209 99 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 99 E C 0.525 176.911 176.600 -0.356 0.000 0.993 99 E CA 1.102 56.906 56.400 -0.994 0.000 0.819 99 E CB -0.454 28.876 29.700 -0.617 0.000 0.745 99 E HN 0.245 nan 8.360 nan 0.000 0.477 100 S N 0.423 115.934 115.700 -0.314 0.000 2.582 100 S HA 0.452 4.921 4.470 -0.001 0.000 0.234 100 S C 0.600 175.131 174.600 -0.114 0.000 0.961 100 S CA 0.165 58.275 58.200 -0.150 0.000 0.953 100 S CB 0.538 63.670 63.200 -0.115 0.000 0.800 100 S HN 0.759 nan 8.310 nan 0.000 0.471 101 G N 0.937 109.653 108.800 -0.140 0.000 2.512 101 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.210 101 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.210 101 G C -0.461 174.389 174.900 -0.085 0.000 1.295 101 G CA -0.738 44.322 45.100 -0.066 0.000 0.934 101 G HN 0.253 nan 8.290 nan 0.000 0.554 102 V N 1.442 121.330 119.914 -0.044 0.000 2.720 102 V HA 0.388 4.508 4.120 -0.001 0.000 0.307 102 V C 0.316 176.371 176.094 -0.065 0.000 1.071 102 V CA 1.704 63.976 62.300 -0.046 0.000 1.199 102 V CB 1.392 33.199 31.823 -0.027 0.000 0.900 102 V HN 0.905 nan 8.190 nan 0.000 0.494 103 D N 3.530 123.883 120.400 -0.079 0.000 2.323 103 D HA 0.516 5.156 4.640 -0.001 0.000 0.242 103 D C -0.375 175.858 176.300 -0.110 0.000 1.347 103 D CA -0.132 53.816 54.000 -0.088 0.000 0.988 103 D CB 1.246 41.982 40.800 -0.107 0.000 1.314 103 D HN 0.728 nan 8.370 nan 0.000 0.564 104 A N 3.481 126.250 122.820 -0.085 0.000 2.301 104 A HA 0.716 5.035 4.320 -0.001 0.000 0.312 104 A C -0.164 177.371 177.584 -0.083 0.000 1.182 104 A CA -0.499 51.481 52.037 -0.095 0.000 0.826 104 A CB 0.730 19.692 19.000 -0.062 0.000 1.134 104 A HN 0.374 nan 8.150 nan 0.000 0.501 105 K N 2.172 122.506 120.400 -0.110 0.000 2.345 105 K HA 0.481 4.801 4.320 -0.001 0.000 0.255 105 K C -1.372 175.231 176.600 0.005 0.000 0.934 105 K CA -0.815 55.447 56.287 -0.041 0.000 0.801 105 K CB 1.842 34.295 32.500 -0.079 0.000 1.137 105 K HN 0.447 nan 8.250 nan 0.000 0.424 106 L N 1.953 123.196 121.223 0.034 0.000 2.453 106 L HA 0.263 4.602 4.340 -0.001 0.000 0.261 106 L C -0.113 176.832 176.870 0.124 0.000 1.179 106 L CA -0.246 54.626 54.840 0.053 0.000 0.813 106 L CB 0.936 42.993 42.059 -0.003 0.000 1.110 106 L HN 0.317 nan 8.230 nan 0.000 0.466 107 V N 1.612 121.610 119.914 0.140 0.000 2.487 107 V HA 0.890 5.010 4.120 -0.001 0.000 0.298 107 V C -0.025 176.152 176.094 0.140 0.000 1.028 107 V CA -0.542 61.852 62.300 0.157 0.000 0.860 107 V CB 1.259 33.188 31.823 0.176 0.000 0.991 107 V HN 0.941 nan 8.190 nan 0.000 0.427 108 A N 4.217 127.122 122.820 0.143 0.000 2.532 108 A HA 1.023 5.343 4.320 -0.001 0.000 0.290 108 A C -0.807 176.817 177.584 0.067 0.000 1.143 108 A CA -0.525 51.602 52.037 0.150 0.000 0.728 108 A CB 2.298 21.467 19.000 0.281 0.000 1.317 108 A HN 1.454 nan 8.150 nan 0.000 0.414 109 V N -3.138 116.789 119.914 0.021 0.000 3.102 109 V HA 0.811 4.930 4.120 -0.001 0.000 0.312 109 V C -3.100 172.959 176.094 -0.058 0.000 1.135 109 V CA -2.726 59.564 62.300 -0.016 0.000 1.022 109 V CB 1.383 33.190 31.823 -0.025 0.000 1.056 109 V HN 0.656 nan 8.190 nan 0.000 0.436 110 P HA 0.188 nan 4.420 nan 0.000 0.272 110 P C -0.493 176.780 177.300 -0.044 0.000 1.240 110 P CA 0.082 63.150 63.100 -0.055 0.000 0.791 110 P CB 0.036 31.725 31.700 -0.018 0.000 0.978 111 H N 0.963 119.952 119.070 -0.135 0.000 3.092 111 H HA -0.095 4.460 4.556 -0.001 0.000 0.332 111 H C 0.923 176.211 175.328 -0.067 0.000 1.029 111 H CA 0.899 56.883 56.048 -0.106 0.000 1.376 111 H CB 0.184 29.882 29.762 -0.106 0.000 1.329 111 H HN 0.358 nan 8.280 nan 0.000 0.598 112 D N 3.934 124.143 120.400 -0.318 0.000 2.190 112 D HA -0.186 4.453 4.640 -0.001 0.000 0.200 112 D C 1.989 178.311 176.300 0.036 0.000 0.992 112 D CA 2.060 55.978 54.000 -0.137 0.000 0.854 112 D CB -0.131 40.551 40.800 -0.198 0.000 0.936 112 D HN 0.754 nan 8.370 nan 0.000 0.462 113 K N 0.439 120.997 120.400 0.264 0.000 2.296 113 K HA 0.074 4.394 4.320 -0.001 0.000 0.200 113 K C 2.182 178.851 176.600 0.116 0.000 1.048 113 K CA 0.569 56.973 56.287 0.195 0.000 0.966 113 K CB -0.680 31.947 32.500 0.211 0.000 0.754 113 K HN 0.119 nan 8.250 nan 0.000 0.466 114 V N -1.005 118.989 119.914 0.133 0.000 2.407 114 V HA 0.006 4.125 4.120 -0.001 0.000 0.245 114 V C 1.416 177.534 176.094 0.039 0.000 1.041 114 V CA 0.933 63.263 62.300 0.049 0.000 1.040 114 V CB 0.303 32.144 31.823 0.029 0.000 0.671 114 V HN 0.676 nan 8.190 nan 0.000 0.455 115 C N 1.465 120.788 119.300 0.038 0.000 3.002 115 C HA 0.494 4.953 4.460 -0.001 0.000 0.248 115 C C -1.340 173.656 174.990 0.009 0.000 1.153 115 C CA -1.305 57.726 59.018 0.023 0.000 1.502 115 C CB 0.187 27.935 27.740 0.013 0.000 1.805 115 C HN 0.326 nan 8.230 nan 0.000 0.450 116 P HA -0.112 nan 4.420 nan 0.000 0.219 116 P C 1.466 178.764 177.300 -0.004 0.000 1.146 116 P CA 1.520 64.622 63.100 0.003 0.000 0.808 116 P CB 0.050 31.756 31.700 0.010 0.000 0.779 117 M N -1.449 118.151 119.600 0.002 0.000 2.279 117 M HA -0.076 4.403 4.480 -0.001 0.000 0.264 117 M C 1.471 177.759 176.300 -0.019 0.000 1.062 117 M CA 1.787 57.083 55.300 -0.007 0.000 1.099 117 M CB -1.577 31.019 32.600 -0.006 0.000 1.394 117 M HN -0.017 nan 8.290 nan 0.000 0.426 118 T N -3.338 111.203 114.554 -0.022 0.000 3.092 118 T HA 0.506 4.856 4.350 -0.001 0.000 0.258 118 T C 1.720 176.398 174.700 -0.037 0.000 1.031 118 T CA 0.237 62.319 62.100 -0.031 0.000 0.925 118 T CB -0.185 68.665 68.868 -0.031 0.000 1.036 118 T HN 0.244 nan 8.240 nan 0.000 0.544 119 A N 2.890 125.688 122.820 -0.036 0.000 1.978 119 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 119 A C 2.192 179.751 177.584 -0.042 0.000 1.170 119 A CA 1.251 53.261 52.037 -0.046 0.000 0.636 119 A CB -0.585 18.390 19.000 -0.042 0.000 0.810 119 A HN 0.495 nan 8.150 nan 0.000 0.448 120 N N -0.210 118.469 118.700 -0.035 0.000 2.461 120 N HA 0.079 4.819 4.740 -0.001 0.000 0.188 120 N C -0.171 175.317 175.510 -0.038 0.000 1.134 120 N CA 0.293 53.323 53.050 -0.033 0.000 0.878 120 N CB -0.099 38.372 38.487 -0.028 0.000 0.972 120 N HN 0.455 nan 8.380 nan 0.000 0.456 121 L N 1.561 122.759 121.223 -0.042 0.000 2.312 121 L HA 0.191 4.531 4.340 -0.001 0.000 0.287 121 L C 1.236 178.079 176.870 -0.044 0.000 1.091 121 L CA -0.236 54.576 54.840 -0.047 0.000 0.846 121 L CB 0.703 42.732 42.059 -0.051 0.000 1.219 121 L HN -0.232 nan 8.230 nan 0.000 0.439 122 K N 1.132 121.506 120.400 -0.043 0.000 2.308 122 K HA 0.166 4.485 4.320 -0.001 0.000 0.197 122 K C 0.691 177.269 176.600 -0.037 0.000 1.049 122 K CA 0.342 56.607 56.287 -0.036 0.000 0.991 122 K CB 0.649 33.130 32.500 -0.032 0.000 0.836 122 K HN 0.668 nan 8.250 nan 0.000 0.500 123 S N -0.882 114.789 115.700 -0.049 0.000 2.656 123 S HA 0.269 4.738 4.470 -0.001 0.000 0.273 123 S C 0.737 175.289 174.600 -0.080 0.000 1.168 123 S CA -0.777 57.390 58.200 -0.055 0.000 0.817 123 S CB 0.656 63.826 63.200 -0.051 0.000 1.146 123 S HN -0.089 nan 8.310 nan 0.000 0.475 124 I N 1.486 122.001 120.570 -0.090 0.000 2.315 124 I HA -0.148 4.022 4.170 -0.001 0.000 0.251 124 I C 1.326 177.310 176.117 -0.221 0.000 1.125 124 I CA 1.923 63.129 61.300 -0.158 0.000 1.392 124 I CB -0.512 37.408 38.000 -0.134 0.000 1.065 124 I HN 0.694 nan 8.210 nan 0.000 0.424 125 D N 0.363 120.667 120.400 -0.158 0.000 2.310 125 D HA -0.135 4.505 4.640 -0.001 0.000 0.212 125 D C 1.427 177.647 176.300 -0.134 0.000 0.965 125 D CA 0.933 54.842 54.000 -0.151 0.000 0.879 125 D CB -0.292 40.450 40.800 -0.096 0.000 0.921 125 D HN 0.482 nan 8.370 nan 0.000 0.510 126 D N 0.286 120.614 120.400 -0.119 0.000 2.333 126 D HA -0.007 4.632 4.640 -0.001 0.000 0.208 126 D C 0.603 176.832 176.300 -0.119 0.000 0.984 126 D CA 0.099 54.040 54.000 -0.098 0.000 0.873 126 D CB 0.791 41.547 40.800 -0.074 0.000 0.935 126 D HN 0.032 nan 8.370 nan 0.000 0.521 127 V N 3.113 122.926 119.914 -0.167 0.000 2.585 127 V HA 0.054 4.174 4.120 -0.001 0.000 0.296 127 V C -1.932 174.034 176.094 -0.213 0.000 1.035 127 V CA -1.159 61.023 62.300 -0.197 0.000 1.084 127 V CB 0.585 32.257 31.823 -0.253 0.000 0.953 127 V HN -0.081 nan 8.190 nan 0.000 0.483 128 P HA 0.016 nan 4.420 nan 0.000 0.265 128 P C 0.606 177.763 177.300 -0.237 0.000 1.187 128 P CA 0.387 63.384 63.100 -0.172 0.000 0.766 128 P CB 0.623 32.220 31.700 -0.171 0.000 0.820 129 A N 3.804 126.558 122.820 -0.109 0.000 1.940 129 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 129 A C 1.952 179.500 177.584 -0.059 0.000 1.176 129 A CA 1.949 53.934 52.037 -0.087 0.000 0.631 129 A CB -1.768 17.224 19.000 -0.015 0.000 0.814 129 A HN 0.758 nan 8.150 nan 0.000 0.446 130 Y N -0.979 119.311 120.300 -0.017 0.000 2.224 130 Y HA -0.064 4.486 4.550 -0.001 0.000 0.289 130 Y C 1.792 177.702 175.900 0.017 0.000 1.146 130 Y CA 1.236 59.337 58.100 0.001 0.000 1.182 130 Y CB -0.784 37.671 38.460 -0.008 0.000 0.983 130 Y HN 0.147 nan 8.280 nan 0.000 0.524 131 L N 1.113 121.712 121.223 -1.041 0.000 2.005 131 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 131 L C 2.346 179.097 176.870 -0.200 0.000 1.072 131 L CA 1.688 56.138 54.840 -0.650 0.000 0.744 131 L CB -0.906 40.727 42.059 -0.710 0.000 0.895 131 L HN 0.197 nan 8.230 nan 0.000 0.433 132 K N -0.391 119.884 120.400 -0.207 0.000 2.034 132 K HA -0.248 4.072 4.320 -0.001 0.000 0.214 132 K C 1.802 178.547 176.600 0.241 0.000 1.051 132 K CA 2.007 58.262 56.287 -0.053 0.000 0.931 132 K CB -0.444 31.847 32.500 -0.348 0.000 0.715 132 K HN 0.397 nan 8.250 nan 0.000 0.446 133 D N 0.590 121.077 120.400 0.145 0.000 2.123 133 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 133 D C 2.074 178.501 176.300 0.211 0.000 0.992 133 D CA 1.181 55.300 54.000 0.198 0.000 0.833 133 D CB -0.178 40.706 40.800 0.139 0.000 0.954 133 D HN 0.314 nan 8.370 nan 0.000 0.455 134 Q N -0.022 119.876 119.800 0.163 0.000 2.084 134 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 134 Q C 2.511 178.635 176.000 0.207 0.000 0.978 134 Q CA 0.779 56.687 55.803 0.175 0.000 0.844 134 Q CB -0.048 28.766 28.738 0.127 0.000 0.898 134 Q HN 0.368 nan 8.270 nan 0.000 0.426 135 I N 0.868 121.567 120.570 0.214 0.000 2.226 135 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 135 I C 2.569 178.906 176.117 0.366 0.000 1.100 135 I CA 1.185 62.649 61.300 0.275 0.000 1.374 135 I CB -0.257 37.971 38.000 0.380 0.000 1.057 135 I HN 0.154 nan 8.210 nan 0.000 0.413 136 K N 0.276 120.882 120.400 0.343 0.000 2.057 136 K HA -0.267 4.052 4.320 -0.001 0.000 0.207 136 K C 2.412 179.137 176.600 0.209 0.000 1.049 136 K CA 1.461 57.891 56.287 0.239 0.000 0.931 136 K CB -0.320 32.303 32.500 0.205 0.000 0.714 136 K HN 0.394 nan 8.250 nan 0.000 0.440 137 H N -0.285 118.865 119.070 0.132 0.000 2.319 137 H HA -0.201 4.354 4.556 -0.001 0.000 0.299 137 H C 2.026 177.373 175.328 0.031 0.000 1.092 137 H CA 2.086 58.183 56.048 0.082 0.000 1.302 137 H CB -0.246 29.565 29.762 0.082 0.000 1.373 137 H HN 0.291 nan 8.280 nan 0.000 0.497 138 F N 0.962 120.831 119.950 -0.136 0.000 2.043 138 F HA -0.289 4.238 4.527 -0.001 0.000 0.297 138 F C 2.122 177.622 175.800 -0.501 0.000 1.118 138 F CA 1.965 59.717 58.000 -0.413 0.000 1.202 138 F CB -0.951 37.658 39.000 -0.652 0.000 0.965 138 F HN 0.054 nan 8.300 nan 0.000 0.482 139 F N 0.846 120.645 119.950 -0.252 0.000 2.234 139 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 139 F C 2.406 178.145 175.800 -0.102 0.000 1.087 139 F CA 1.576 59.425 58.000 -0.252 0.000 1.340 139 F CB -0.902 38.021 39.000 -0.127 0.000 1.031 139 F HN 0.080 nan 8.300 nan 0.000 0.500 140 E N -0.547 119.663 120.200 0.016 0.000 2.204 140 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 140 E C 1.809 178.341 176.600 -0.115 0.000 0.989 140 E CA 0.932 57.315 56.400 -0.028 0.000 0.824 140 E CB -0.029 29.650 29.700 -0.035 0.000 0.756 140 E HN 0.420 nan 8.360 nan 0.000 0.477 141 Q N -1.191 118.455 119.800 -0.257 0.000 2.322 141 Q HA -0.003 4.336 4.340 -0.001 0.000 0.250 141 Q C 1.816 177.660 176.000 -0.259 0.000 0.853 141 Q CA 0.175 55.809 55.803 -0.283 0.000 0.951 141 Q CB 0.064 28.530 28.738 -0.453 0.000 1.114 141 Q HN 0.547 nan 8.270 nan 0.000 0.523 142 Y N 0.672 120.581 120.300 -0.652 0.000 2.403 142 Y HA -0.014 4.536 4.550 -0.001 0.000 0.291 142 Y C 1.415 177.102 175.900 -0.356 0.000 1.143 142 Y CA 0.944 58.645 58.100 -0.665 0.000 1.257 142 Y CB 0.012 37.659 38.460 -1.355 0.000 0.984 142 Y HN -0.145 nan 8.280 nan 0.000 0.550 143 K N 0.569 120.577 120.400 -0.654 0.000 2.387 143 K HA 0.328 4.648 4.320 -0.001 0.000 0.198 143 K C 2.007 178.456 176.600 -0.252 0.000 1.022 143 K CA 0.338 56.296 56.287 -0.548 0.000 1.128 143 K CB 0.271 32.419 32.500 -0.587 0.000 0.853 143 K HN 0.412 nan 8.250 nan 0.000 0.523 144 A N 0.967 123.676 122.820 -0.186 0.000 2.042 144 A HA -0.149 4.170 4.320 -0.001 0.000 0.222 144 A C 1.602 179.142 177.584 -0.073 0.000 1.167 144 A CA 1.351 53.328 52.037 -0.099 0.000 0.649 144 A CB -0.306 18.644 19.000 -0.083 0.000 0.809 144 A HN 0.280 nan 8.150 nan 0.000 0.457 145 L N -1.052 120.120 121.223 -0.085 0.000 2.818 145 L HA 0.235 4.574 4.340 -0.001 0.000 0.243 145 L C -0.392 176.446 176.870 -0.052 0.000 1.185 145 L CA -0.195 54.613 54.840 -0.053 0.000 0.988 145 L CB 0.225 42.261 42.059 -0.038 0.000 1.292 145 L HN 0.260 nan 8.230 nan 0.000 0.519 146 E N 1.361 121.517 120.200 -0.073 0.000 2.145 146 E HA 0.370 4.719 4.350 -0.001 0.000 0.270 146 E C 0.227 176.806 176.600 -0.035 0.000 0.906 146 E CA -0.260 56.103 56.400 -0.060 0.000 0.761 146 E CB 1.246 30.889 29.700 -0.095 0.000 1.116 146 E HN 0.108 nan 8.360 nan 0.000 0.408 147 K N 1.452 121.842 120.400 -0.016 0.000 2.451 147 K HA 0.365 4.684 4.320 -0.001 0.000 0.280 147 K C 1.067 177.677 176.600 0.017 0.000 1.020 147 K CA 0.328 56.618 56.287 0.004 0.000 1.008 147 K CB -0.183 32.319 32.500 0.003 0.000 0.917 147 K HN 0.900 nan 8.250 nan 0.000 0.478 148 G N 0.776 109.609 108.800 0.055 0.000 2.176 148 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 148 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 148 G C 0.130 175.091 174.900 0.103 0.000 0.979 148 G CA 0.623 45.777 45.100 0.090 0.000 0.641 148 G HN 0.751 nan 8.290 nan 0.000 0.530 149 K N 0.087 120.528 120.400 0.069 0.000 2.316 149 K HA 0.702 5.021 4.320 -0.001 0.000 0.251 149 K C -0.130 176.510 176.600 0.066 0.000 0.934 149 K CA -0.672 55.585 56.287 -0.050 0.000 0.802 149 K CB 1.999 34.415 32.500 -0.140 0.000 1.171 149 K HN 0.493 nan 8.250 nan 0.000 0.426 150 W N -0.245 121.002 121.300 -0.088 0.000 3.059 150 W HA 0.584 5.243 4.660 -0.002 0.000 0.329 150 W C -2.069 174.419 176.519 -0.052 0.000 1.246 150 W CA -0.864 56.435 57.345 -0.078 0.000 1.190 150 W CB 0.277 29.703 29.460 -0.058 0.000 1.423 150 W HN 0.205 nan 8.180 nan 0.000 0.571 151 V N 1.230 121.311 119.914 0.278 0.000 2.711 151 V HA 0.660 4.780 4.120 -0.001 0.000 0.304 151 V C -0.278 175.978 176.094 0.270 0.000 1.097 151 V CA -0.718 61.670 62.300 0.148 0.000 0.906 151 V CB 1.118 32.995 31.823 0.089 0.000 1.015 151 V HN 0.791 nan 8.190 nan 0.000 0.427 152 K N 2.996 123.561 120.400 0.274 0.000 2.323 152 K HA 0.822 5.142 4.320 -0.001 0.000 0.259 152 K C -0.809 175.825 176.600 0.056 0.000 0.947 152 K CA -0.537 55.853 56.287 0.171 0.000 0.819 152 K CB 1.828 34.449 32.500 0.202 0.000 1.109 152 K HN 0.577 nan 8.250 nan 0.000 0.429 153 V N 3.961 123.877 119.914 0.003 0.000 2.455 153 V HA 0.097 4.216 4.120 -0.001 0.000 0.273 153 V C 0.806 176.851 176.094 -0.083 0.000 1.045 153 V CA -0.366 61.885 62.300 -0.083 0.000 0.976 153 V CB 1.085 32.837 31.823 -0.119 0.000 0.993 153 V HN 1.009 nan 8.190 nan 0.000 0.475 154 E N 3.545 123.681 120.200 -0.106 0.000 2.060 154 E HA 0.266 4.616 4.350 -0.001 0.000 0.189 154 E C 0.966 177.501 176.600 -0.109 0.000 0.974 154 E CA 1.056 57.410 56.400 -0.078 0.000 0.808 154 E CB 0.372 30.037 29.700 -0.057 0.000 0.768 154 E HN 0.868 nan 8.360 nan 0.000 0.453 155 G N -0.256 108.424 108.800 -0.200 0.000 2.324 155 G HA2 0.223 4.183 3.960 -0.001 0.000 0.293 155 G HA3 0.223 4.183 3.960 -0.001 0.000 0.293 155 G C -1.892 172.827 174.900 -0.301 0.000 1.297 155 G CA -0.947 44.016 45.100 -0.229 0.000 0.853 155 G HN 0.033 nan 8.290 nan 0.000 0.535 156 W N 0.248 121.546 121.300 -0.003 0.000 2.303 156 W HA 0.669 5.329 4.660 0.000 0.000 0.334 156 W C 0.063 176.573 176.519 -0.014 0.000 1.197 156 W CA 0.096 57.435 57.345 -0.010 0.000 1.262 156 W CB 1.514 30.970 29.460 -0.007 0.000 1.153 156 W HN 0.511 nan 8.180 nan 0.000 0.596 157 D N -0.468 120.079 120.400 0.244 0.000 2.579 157 D HA 0.495 5.134 4.640 -0.001 0.000 0.257 157 D C -0.013 176.346 176.300 0.099 0.000 1.176 157 D CA -0.524 53.551 54.000 0.125 0.000 0.914 157 D CB 2.089 42.926 40.800 0.061 0.000 1.431 157 D HN 0.457 nan 8.370 nan 0.000 0.454 158 G N -0.070 108.754 108.800 0.040 0.000 2.606 158 G HA2 0.357 4.316 3.960 -0.001 0.000 0.262 158 G HA3 0.357 4.316 3.960 -0.001 0.000 0.262 158 G C 1.369 176.238 174.900 -0.050 0.000 1.394 158 G CA -0.414 44.686 45.100 -0.000 0.000 1.044 158 G HN 0.514 nan 8.290 nan 0.000 0.553 159 I N 0.143 120.654 120.570 -0.098 0.000 2.226 159 I HA -0.137 4.033 4.170 -0.001 0.000 0.245 159 I C 2.087 178.007 176.117 -0.327 0.000 1.100 159 I CA 1.133 62.292 61.300 -0.236 0.000 1.374 159 I CB -0.062 37.803 38.000 -0.224 0.000 1.057 159 I HN 0.305 nan 8.210 nan 0.000 0.413 160 D N 1.161 121.477 120.400 -0.140 0.000 2.117 160 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 160 D C 2.273 178.561 176.300 -0.020 0.000 0.987 160 D CA 1.567 55.541 54.000 -0.043 0.000 0.829 160 D CB -0.191 40.615 40.800 0.010 0.000 0.961 160 D HN 0.353 nan 8.370 nan 0.000 0.460 161 A N 1.173 123.975 122.820 -0.030 0.000 1.933 161 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 161 A C 2.334 179.905 177.584 -0.022 0.000 1.175 161 A CA 2.083 54.113 52.037 -0.011 0.000 0.628 161 A CB -0.635 18.363 19.000 -0.004 0.000 0.814 161 A HN 0.234 nan 8.150 nan 0.000 0.444 162 A N -0.633 122.148 122.820 -0.067 0.000 1.902 162 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 162 A C 1.929 179.506 177.584 -0.012 0.000 1.181 162 A CA 1.743 53.735 52.037 -0.074 0.000 0.623 162 A CB -1.041 17.889 19.000 -0.118 0.000 0.818 162 A HN 0.765 nan 8.150 nan 0.000 0.443 163 H N -0.687 118.368 119.070 -0.026 0.000 2.353 163 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 163 H C 2.179 177.487 175.328 -0.032 0.000 1.090 163 H CA 1.272 57.304 56.048 -0.027 0.000 1.327 163 H CB 0.049 29.815 29.762 0.007 0.000 1.383 163 H HN 0.412 nan 8.280 nan 0.000 0.508 164 K N 0.632 121.092 120.400 0.101 0.000 2.009 164 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 164 K C 2.234 178.845 176.600 0.017 0.000 1.049 164 K CA 1.671 57.986 56.287 0.046 0.000 0.929 164 K CB -0.089 32.428 32.500 0.030 0.000 0.714 164 K HN 0.182 nan 8.250 nan 0.000 0.440 165 E N 1.302 121.502 120.200 0.001 0.000 2.097 165 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 165 E C 1.786 178.361 176.600 -0.041 0.000 1.000 165 E CA 1.442 57.829 56.400 -0.023 0.000 0.804 165 E CB -0.199 29.478 29.700 -0.039 0.000 0.740 165 E HN 0.279 nan 8.360 nan 0.000 0.454 166 I N 0.007 120.540 120.570 -0.061 0.000 2.142 166 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 166 I C 2.332 178.421 176.117 -0.045 0.000 1.078 166 I CA 1.656 62.896 61.300 -0.100 0.000 1.343 166 I CB -0.633 37.267 38.000 -0.166 0.000 1.046 166 I HN 0.176 nan 8.210 nan 0.000 0.405 167 T N 0.284 114.828 114.554 -0.016 0.000 2.684 167 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 167 T C 1.492 176.197 174.700 0.008 0.000 1.036 167 T CA 1.746 63.845 62.100 -0.002 0.000 1.148 167 T CB -0.402 68.470 68.868 0.006 0.000 0.863 167 T HN 0.310 nan 8.240 nan 0.000 0.436 168 D N 0.924 121.328 120.400 0.008 0.000 2.104 168 D HA -0.063 4.576 4.640 -0.001 0.000 0.194 168 D C 2.386 178.700 176.300 0.024 0.000 0.994 168 D CA 1.422 55.431 54.000 0.015 0.000 0.830 168 D CB -0.917 39.889 40.800 0.010 0.000 0.959 168 D HN 0.489 nan 8.370 nan 0.000 0.452 169 G N 0.634 109.441 108.800 0.012 0.000 2.418 169 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 169 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 169 G C 1.891 176.828 174.900 0.061 0.000 1.158 169 G CA 0.899 46.015 45.100 0.026 0.000 0.771 169 G HN 0.244 nan 8.290 nan 0.000 0.545 170 V N 1.674 121.610 119.914 0.037 0.000 2.255 170 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 170 V C 3.346 179.510 176.094 0.118 0.000 1.051 170 V CA 2.162 64.502 62.300 0.068 0.000 1.018 170 V CB -1.040 30.802 31.823 0.032 0.000 0.641 170 V HN 0.495 nan 8.190 nan 0.000 0.445 171 A N 0.680 123.545 122.820 0.075 0.000 1.851 171 A HA -0.280 4.039 4.320 -0.001 0.000 0.216 171 A C 2.037 179.667 177.584 0.076 0.000 1.195 171 A CA 2.307 54.383 52.037 0.065 0.000 0.622 171 A CB -0.913 18.110 19.000 0.039 0.000 0.831 171 A HN 0.596 nan 8.150 nan 0.000 0.444 172 N N -0.919 117.826 118.700 0.075 0.000 2.137 172 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 172 N C 1.338 176.906 175.510 0.097 0.000 1.017 172 N CA 1.663 54.755 53.050 0.070 0.000 0.859 172 N CB -0.691 37.835 38.487 0.065 0.000 1.002 172 N HN 0.576 nan 8.380 nan 0.000 0.428 173 F N 1.598 121.551 119.950 0.005 0.000 2.186 173 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 173 F C 1.696 177.503 175.800 0.010 0.000 1.090 173 F CA 1.206 59.212 58.000 0.009 0.000 1.307 173 F CB 0.057 39.067 39.000 0.017 0.000 1.019 173 F HN -0.084 nan 8.300 nan 0.000 0.489 174 K N 0.467 120.895 120.400 0.047 0.000 2.486 174 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 174 K C 0.173 176.721 176.600 -0.086 0.000 1.033 174 K CA 0.423 56.688 56.287 -0.037 0.000 1.004 174 K CB 0.062 32.600 32.500 0.063 0.000 0.798 174 K HN 0.186 nan 8.250 nan 0.000 0.495 175 K N 0.000 120.353 120.400 -0.078 0.000 2.780 175 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 175 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 175 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543