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 3hds_1_A DATA FIRST_RESID -8 DATA SEQUENCE PQFEKIEGRM IRILYLLVKP ESMSHEQFRK ECVVHFQMSA GMPGLHKYEV DATA SEQUENCE RLVAGNPTDT HVPYLDVGRI DAIGECWFAS EEQYQVYMES DIRKAWFEHG DATA SEQUENCE KYFIGQLKPF VTEELV 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 -8 P HA 0.000 nan 4.420 nan 0.000 0.216 -8 P C 0.000 177.350 177.300 0.084 0.000 1.155 -8 P CA 0.000 63.146 63.100 0.076 0.000 0.800 -8 P CB 0.000 31.749 31.700 0.082 0.000 0.726 -7 Q N -1.223 118.628 119.800 0.085 0.000 2.112 -7 Q HA -0.120 4.220 4.340 -0.001 0.000 0.206 -7 Q C 1.982 178.027 176.000 0.075 0.000 0.987 -7 Q CA 1.923 57.767 55.803 0.069 0.000 0.858 -7 Q CB -0.288 28.491 28.738 0.069 0.000 0.905 -7 Q HN 0.360 nan 8.270 nan 0.000 0.420 -6 F N 1.316 121.272 119.950 0.010 0.000 2.069 -6 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 -6 F C 2.241 178.052 175.800 0.018 0.000 1.113 -6 F CA 1.744 59.749 58.000 0.009 0.000 1.214 -6 F CB -0.005 39.001 39.000 0.010 0.000 0.978 -6 F HN 0.084 nan 8.300 nan 0.000 0.474 -5 E N -0.077 120.238 120.200 0.192 0.000 2.150 -5 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 -5 E C 2.215 178.844 176.600 0.048 0.000 0.985 -5 E CA 1.065 57.541 56.400 0.127 0.000 0.814 -5 E CB -0.094 29.683 29.700 0.130 0.000 0.752 -5 E HN 0.361 nan 8.360 nan 0.000 0.466 -4 K N 0.474 120.889 120.400 0.024 0.000 2.026 -4 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 -4 K C 1.942 178.522 176.600 -0.033 0.000 1.048 -4 K CA 1.194 57.485 56.287 0.006 0.000 0.929 -4 K CB 0.053 32.557 32.500 0.008 0.000 0.713 -4 K HN 0.057 nan 8.250 nan 0.000 0.439 -3 I N 1.533 122.039 120.570 -0.106 0.000 2.353 -3 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 -3 I C 2.323 178.343 176.117 -0.162 0.000 1.119 -3 I CA 1.274 62.483 61.300 -0.151 0.000 1.417 -3 I CB -1.177 36.683 38.000 -0.234 0.000 1.078 -3 I HN 0.400 nan 8.210 nan 0.000 0.421 -2 E N 1.203 121.270 120.200 -0.222 0.000 2.110 -2 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 -2 E C 2.299 179.005 176.600 0.177 0.000 0.988 -2 E CA 1.339 57.685 56.400 -0.089 0.000 0.804 -2 E CB -0.204 29.442 29.700 -0.091 0.000 0.745 -2 E HN 0.473 nan 8.360 nan 0.000 0.458 -1 G N 0.374 109.258 108.800 0.140 0.000 2.471 -1 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 -1 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 -1 G C 1.372 176.329 174.900 0.096 0.000 1.125 -1 G CA 0.292 45.499 45.100 0.179 0.000 0.775 -1 G HN 0.181 nan 8.290 nan 0.000 0.548 0 R N -0.617 119.913 120.500 0.049 0.000 2.359 0 R HA 0.343 4.683 4.340 -0.001 0.000 0.231 0 R C 0.917 177.229 176.300 0.020 0.000 0.913 0 R CA -0.379 55.731 56.100 0.017 0.000 1.075 0 R CB 0.074 30.372 30.300 -0.004 0.000 1.087 0 R HN 0.318 nan 8.270 nan 0.000 0.515 1 M N 0.933 120.570 119.600 0.062 0.000 2.184 1 M HA 0.067 4.547 4.480 -0.001 0.000 0.296 1 M C 0.466 176.801 176.300 0.059 0.000 1.165 1 M CA 0.158 55.509 55.300 0.086 0.000 1.175 1 M CB 0.458 33.177 32.600 0.199 0.000 1.392 1 M HN -0.038 nan 8.290 nan 0.000 0.457 2 I N 1.747 122.378 120.570 0.102 0.000 2.662 2 I HA -0.048 4.122 4.170 -0.001 0.000 0.285 2 I C 0.072 176.253 176.117 0.107 0.000 1.161 2 I CA 0.830 62.186 61.300 0.093 0.000 1.415 2 I CB -0.173 37.897 38.000 0.118 0.000 1.385 2 I HN 0.526 nan 8.210 nan 0.000 0.552 3 R N 7.044 127.520 120.500 -0.039 0.000 2.628 3 R HA 0.704 5.043 4.340 -0.001 0.000 0.288 3 R C -1.165 175.062 176.300 -0.123 0.000 0.980 3 R CA -0.756 55.225 56.100 -0.198 0.000 0.891 3 R CB 2.349 32.371 30.300 -0.464 0.000 1.188 3 R HN 0.511 nan 8.270 nan 0.000 0.450 4 I N 3.859 124.380 120.570 -0.081 0.000 2.418 4 I HA 0.313 4.482 4.170 -0.001 0.000 0.287 4 I C -1.000 174.947 176.117 -0.284 0.000 1.008 4 I CA -1.028 60.180 61.300 -0.155 0.000 1.104 4 I CB 1.865 39.841 38.000 -0.040 0.000 1.264 4 I HN 0.298 nan 8.210 nan 0.000 0.438 5 L N 7.531 128.569 121.223 -0.308 0.000 2.317 5 L HA 0.570 4.909 4.340 -0.001 0.000 0.281 5 L C -1.554 175.168 176.870 -0.247 0.000 1.024 5 L CA -0.062 54.694 54.840 -0.139 0.000 0.810 5 L CB 1.042 43.106 42.059 0.009 0.000 1.240 5 L HN 0.321 nan 8.230 nan 0.000 0.427 6 Y N 4.605 124.980 120.300 0.125 0.000 2.391 6 Y HA 0.546 5.095 4.550 -0.002 0.000 0.341 6 Y C -0.643 175.297 175.900 0.067 0.000 0.965 6 Y CA -0.818 57.315 58.100 0.055 0.000 1.067 6 Y CB 1.686 40.172 38.460 0.042 0.000 1.199 6 Y HN 0.362 nan 8.280 nan 0.000 0.450 7 L N 5.142 126.461 121.223 0.159 0.000 2.276 7 L HA 0.514 4.853 4.340 -0.001 0.000 0.286 7 L C -0.822 176.090 176.870 0.070 0.000 1.061 7 L CA -0.506 54.405 54.840 0.118 0.000 0.807 7 L CB 0.649 42.757 42.059 0.082 0.000 1.177 7 L HN 0.474 nan 8.230 nan 0.000 0.429 8 L N 4.477 125.747 121.223 0.079 0.000 2.333 8 L HA 0.592 4.932 4.340 -0.001 0.000 0.280 8 L C -0.525 176.336 176.870 -0.015 0.000 1.004 8 L CA -0.809 54.045 54.840 0.024 0.000 0.820 8 L CB 2.146 44.261 42.059 0.093 0.000 1.247 8 L HN 0.253 nan 8.230 nan 0.000 0.416 9 V N 2.814 122.658 119.914 -0.117 0.000 2.435 9 V HA 0.284 4.404 4.120 -0.001 0.000 0.290 9 V C 0.212 176.095 176.094 -0.351 0.000 1.030 9 V CA -0.914 61.262 62.300 -0.206 0.000 0.881 9 V CB 1.653 33.384 31.823 -0.155 0.000 0.983 9 V HN 0.787 nan 8.190 nan 0.000 0.445 10 K N 5.246 125.261 120.400 -0.642 0.000 2.276 10 K HA 0.355 4.675 4.320 -0.001 0.000 0.259 10 K C -2.651 173.712 176.600 -0.395 0.000 1.001 10 K CA -1.253 54.579 56.287 -0.759 0.000 0.927 10 K CB 0.111 31.840 32.500 -1.285 0.000 0.969 10 K HN 0.317 nan 8.250 nan 0.000 0.490 11 P HA -0.046 nan 4.420 nan 0.000 0.266 11 P C -0.004 177.173 177.300 -0.206 0.000 1.195 11 P CA 0.024 62.998 63.100 -0.211 0.000 0.768 11 P CB 0.839 32.431 31.700 -0.179 0.000 0.838 12 E N 2.685 122.790 120.200 -0.158 0.000 2.130 12 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 12 E C 1.579 178.105 176.600 -0.125 0.000 0.998 12 E CA 2.352 58.670 56.400 -0.136 0.000 0.806 12 E CB -0.496 29.148 29.700 -0.094 0.000 0.738 12 E HN 0.434 nan 8.360 nan 0.000 0.459 13 S N -0.969 114.669 115.700 -0.103 0.000 2.501 13 S HA 0.027 4.496 4.470 -0.001 0.000 0.220 13 S C 1.014 175.567 174.600 -0.079 0.000 0.997 13 S CA -0.120 58.036 58.200 -0.073 0.000 0.919 13 S CB -0.258 62.916 63.200 -0.044 0.000 0.778 13 S HN 0.309 nan 8.310 nan 0.000 0.523 14 M N 3.494 123.024 119.600 -0.117 0.000 2.211 14 M HA 0.330 4.809 4.480 -0.001 0.000 0.356 14 M C 0.093 176.323 176.300 -0.117 0.000 1.216 14 M CA -0.378 54.863 55.300 -0.098 0.000 1.134 14 M CB 1.164 33.696 32.600 -0.113 0.000 1.564 14 M HN 0.405 nan 8.290 nan 0.000 0.463 15 S N 3.086 118.759 115.700 -0.045 0.000 2.585 15 S HA 0.117 4.586 4.470 -0.001 0.000 0.273 15 S C 0.997 175.589 174.600 -0.015 0.000 1.339 15 S CA -0.504 57.677 58.200 -0.031 0.000 1.028 15 S CB 0.497 63.722 63.200 0.040 0.000 0.906 15 S HN 0.834 nan 8.310 nan 0.000 0.528 16 H N 0.975 120.081 119.070 0.060 0.000 2.387 16 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 16 H C 2.084 177.507 175.328 0.158 0.000 1.099 16 H CA 2.156 58.273 56.048 0.114 0.000 1.315 16 H CB -0.194 29.611 29.762 0.072 0.000 1.380 16 H HN 0.925 nan 8.280 nan 0.000 0.513 17 E N 0.650 120.979 120.200 0.214 0.000 2.058 17 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 17 E C 2.230 178.910 176.600 0.134 0.000 0.997 17 E CA 1.317 57.807 56.400 0.149 0.000 0.801 17 E CB 0.156 29.919 29.700 0.105 0.000 0.746 17 E HN 0.257 nan 8.360 nan 0.000 0.450 18 Q N -0.358 119.520 119.800 0.130 0.000 2.187 18 Q HA -0.112 4.228 4.340 -0.001 0.000 0.199 18 Q C 1.772 177.854 176.000 0.137 0.000 0.957 18 Q CA 1.120 56.991 55.803 0.114 0.000 0.857 18 Q CB -0.406 28.393 28.738 0.101 0.000 0.929 18 Q HN 0.352 nan 8.270 nan 0.000 0.453 19 F N 0.732 120.700 119.950 0.030 0.000 2.126 19 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 19 F C 1.885 177.741 175.800 0.093 0.000 1.096 19 F CA 1.694 59.735 58.000 0.068 0.000 1.255 19 F CB -0.095 38.937 39.000 0.053 0.000 0.997 19 F HN 0.008 nan 8.300 nan 0.000 0.479 20 R N 0.383 120.931 120.500 0.079 0.000 2.083 20 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 20 R C 2.288 178.538 176.300 -0.084 0.000 1.137 20 R CA 2.004 58.088 56.100 -0.026 0.000 0.951 20 R CB -0.406 29.939 30.300 0.075 0.000 0.851 20 R HN 0.302 nan 8.270 nan 0.000 0.434 21 K N 0.222 120.606 120.400 -0.027 0.000 2.057 21 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 21 K C 1.961 178.513 176.600 -0.079 0.000 1.049 21 K CA 1.074 57.347 56.287 -0.022 0.000 0.931 21 K CB 0.033 32.550 32.500 0.027 0.000 0.714 21 K HN 0.147 nan 8.250 nan 0.000 0.440 22 E N 0.542 120.650 120.200 -0.153 0.000 2.150 22 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 22 E C 2.191 178.370 176.600 -0.700 0.000 0.985 22 E CA 0.698 56.904 56.400 -0.324 0.000 0.814 22 E CB -0.518 28.950 29.700 -0.388 0.000 0.752 22 E HN 0.297 nan 8.360 nan 0.000 0.466 23 C N 0.555 119.475 119.300 -0.633 0.000 2.413 23 C HA -0.106 4.353 4.460 -0.001 0.000 0.276 23 C C 2.879 177.853 174.990 -0.026 0.000 1.236 23 C CA 0.593 59.411 59.018 -0.334 0.000 1.735 23 C CB -0.973 26.618 27.740 -0.248 0.000 2.031 23 C HN 0.200 nan 8.230 nan 0.000 0.474 24 V N 0.503 120.398 119.914 -0.030 0.000 2.287 24 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 24 V C 2.422 178.593 176.094 0.129 0.000 1.053 24 V CA 2.086 64.430 62.300 0.074 0.000 1.027 24 V CB -0.750 31.087 31.823 0.023 0.000 0.646 24 V HN 0.470 nan 8.190 nan 0.000 0.447 25 V N -0.452 119.476 119.914 0.023 0.000 2.332 25 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 25 V C 2.401 178.512 176.094 0.028 0.000 1.055 25 V CA 2.543 64.824 62.300 -0.031 0.000 1.038 25 V CB -0.853 30.878 31.823 -0.155 0.000 0.651 25 V HN 0.646 nan 8.190 nan 0.000 0.450 26 H N -1.002 118.076 119.070 0.014 0.000 2.387 26 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 26 H C 1.890 177.523 175.328 0.508 0.000 1.090 26 H CA 2.084 58.304 56.048 0.287 0.000 1.332 26 H CB -0.251 29.680 29.762 0.281 0.000 1.386 26 H HN 0.426 nan 8.280 nan 0.000 0.516 27 F N 1.041 121.238 119.950 0.412 0.000 2.134 27 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 27 F C 2.311 178.212 175.800 0.169 0.000 1.097 27 F CA 1.568 59.811 58.000 0.405 0.000 1.264 27 F CB -0.241 38.935 39.000 0.295 0.000 1.001 27 F HN 0.195 nan 8.300 nan 0.000 0.479 28 Q N -0.251 119.637 119.800 0.146 0.000 2.124 28 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 28 Q C 2.248 178.141 176.000 -0.178 0.000 0.977 28 Q CA 2.051 57.835 55.803 -0.032 0.000 0.850 28 Q CB -0.294 28.469 28.738 0.042 0.000 0.901 28 Q HN 0.493 nan 8.270 nan 0.000 0.429 29 M N 0.306 119.817 119.600 -0.149 0.000 2.374 29 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 29 M C 2.240 178.187 176.300 -0.589 0.000 1.067 29 M CA 1.255 56.401 55.300 -0.258 0.000 1.103 29 M CB -0.138 32.406 32.600 -0.093 0.000 1.402 29 M HN 0.201 nan 8.290 nan 0.000 0.444 30 S N 0.407 115.711 115.700 -0.659 0.000 2.481 30 S HA 0.116 4.586 4.470 -0.001 0.000 0.231 30 S C 1.058 175.290 174.600 -0.612 0.000 0.996 30 S CA 0.197 57.844 58.200 -0.922 0.000 0.942 30 S CB -0.519 62.281 63.200 -0.667 0.000 0.768 30 S HN 0.359 nan 8.310 nan 0.000 0.520 31 A N 1.006 123.541 122.820 -0.476 0.000 2.524 31 A HA 0.506 4.826 4.320 -0.001 0.000 0.250 31 A C 1.523 178.944 177.584 -0.271 0.000 1.078 31 A CA 0.194 52.029 52.037 -0.337 0.000 0.761 31 A CB -1.189 17.656 19.000 -0.258 0.000 1.012 31 A HN 1.607 nan 8.150 nan 0.000 0.500 32 G N 1.330 110.001 108.800 -0.215 0.000 2.155 32 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 32 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 32 G C 0.315 175.116 174.900 -0.166 0.000 0.983 32 G CA 0.676 45.681 45.100 -0.158 0.000 0.676 32 G HN 1.416 nan 8.290 nan 0.000 0.528 33 M N 1.722 121.175 119.600 -0.244 0.000 2.327 33 M HA 0.428 4.908 4.480 -0.001 0.000 0.353 33 M C -1.902 174.367 176.300 -0.051 0.000 1.539 33 M CA -2.260 52.904 55.300 -0.227 0.000 1.039 33 M CB 0.109 32.463 32.600 -0.411 0.000 1.967 33 M HN -0.002 nan 8.290 nan 0.000 0.459 34 P HA 0.254 nan 4.420 nan 0.000 0.267 34 P C 0.589 177.999 177.300 0.183 0.000 1.205 34 P CA 0.975 64.111 63.100 0.059 0.000 0.765 34 P CB 0.591 32.306 31.700 0.025 0.000 0.828 35 G N 1.951 110.854 108.800 0.172 0.000 2.225 35 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 35 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 35 G C -0.166 174.922 174.900 0.313 0.000 0.988 35 G CA -0.122 45.132 45.100 0.258 0.000 0.625 35 G HN 0.578 nan 8.290 nan 0.000 0.527 36 L N 0.996 122.330 121.223 0.185 0.000 2.281 36 L HA 0.764 5.103 4.340 -0.001 0.000 0.285 36 L C 1.339 178.225 176.870 0.027 0.000 1.074 36 L CA -0.052 54.792 54.840 0.007 0.000 0.817 36 L CB 1.096 43.104 42.059 -0.086 0.000 1.168 36 L HN 0.297 nan 8.230 nan 0.000 0.434 37 H N 4.299 123.341 119.070 -0.046 0.000 2.415 37 H HA 0.240 4.795 4.556 -0.001 0.000 0.297 37 H C 0.003 175.307 175.328 -0.040 0.000 1.048 37 H CA 1.362 57.410 56.048 0.000 0.000 1.365 37 H CB 0.392 30.186 29.762 0.054 0.000 1.421 37 H HN 0.600 nan 8.280 nan 0.000 0.533 38 K N -0.825 119.478 120.400 -0.162 0.000 2.562 38 K HA 0.222 4.541 4.320 -0.001 0.000 0.267 38 K C -2.290 174.435 176.600 0.208 0.000 0.938 38 K CA -0.957 55.193 56.287 -0.229 0.000 0.840 38 K CB 1.456 33.535 32.500 -0.701 0.000 1.390 38 K HN 0.061 nan 8.250 nan 0.000 0.428 39 Y N 1.803 122.156 120.300 0.088 0.000 2.406 39 Y HA 0.418 4.968 4.550 -0.001 0.000 0.340 39 Y C -1.372 174.801 175.900 0.455 0.000 0.975 39 Y CA -0.591 57.714 58.100 0.342 0.000 1.056 39 Y CB 1.978 40.611 38.460 0.288 0.000 1.210 39 Y HN 0.609 nan 8.280 nan 0.000 0.448 40 E N 4.047 124.200 120.200 -0.077 0.000 2.238 40 E HA 0.642 4.991 4.350 -0.001 0.000 0.267 40 E C -1.759 174.594 176.600 -0.413 0.000 0.887 40 E CA -1.158 55.190 56.400 -0.086 0.000 0.769 40 E CB 3.179 32.979 29.700 0.168 0.000 1.187 40 E HN 0.406 nan 8.360 nan 0.000 0.416 41 V N 3.067 122.869 119.914 -0.187 0.000 2.686 41 V HA 0.569 4.688 4.120 -0.001 0.000 0.306 41 V C -1.527 174.561 176.094 -0.010 0.000 1.065 41 V CA -0.460 61.807 62.300 -0.055 0.000 0.894 41 V CB 1.767 33.665 31.823 0.124 0.000 1.004 41 V HN 0.631 nan 8.190 nan 0.000 0.424 42 R N 5.103 125.628 120.500 0.042 0.000 2.725 42 R HA 0.637 4.976 4.340 -0.001 0.000 0.277 42 R C -1.347 175.008 176.300 0.090 0.000 0.987 42 R CA -0.853 55.272 56.100 0.042 0.000 0.901 42 R CB 2.395 32.720 30.300 0.043 0.000 1.207 42 R HN 0.628 nan 8.270 nan 0.000 0.463 43 L N 1.589 122.864 121.223 0.086 0.000 2.395 43 L HA 0.304 4.644 4.340 -0.001 0.000 0.269 43 L C -0.027 176.911 176.870 0.113 0.000 1.133 43 L CA -0.834 54.088 54.840 0.136 0.000 0.812 43 L CB 1.259 43.394 42.059 0.127 0.000 1.125 43 L HN 0.285 nan 8.230 nan 0.000 0.452 44 V N 2.850 122.843 119.914 0.131 0.000 2.405 44 V HA 0.096 4.215 4.120 -0.001 0.000 0.264 44 V C 0.925 177.059 176.094 0.067 0.000 1.048 44 V CA 0.433 62.788 62.300 0.092 0.000 0.966 44 V CB 0.763 32.641 31.823 0.092 0.000 1.015 44 V HN 1.003 nan 8.190 nan 0.000 0.477 45 A N 4.208 127.056 122.820 0.048 0.000 2.140 45 A HA 0.636 4.955 4.320 -0.001 0.000 0.209 45 A C 1.064 178.659 177.584 0.018 0.000 1.181 45 A CA 0.710 52.764 52.037 0.028 0.000 0.824 45 A CB 0.301 19.316 19.000 0.024 0.000 0.879 45 A HN 0.928 nan 8.150 nan 0.000 0.480 46 G N -0.571 108.246 108.800 0.028 0.000 2.706 46 G HA2 0.487 4.447 3.960 -0.001 0.000 0.297 46 G HA3 0.487 4.447 3.960 -0.001 0.000 0.297 46 G C -1.452 173.472 174.900 0.040 0.000 1.403 46 G CA -0.530 44.585 45.100 0.025 0.000 0.954 46 G HN 0.046 nan 8.290 nan 0.000 0.500 47 N N 2.218 120.942 118.700 0.040 0.000 2.791 47 N HA 0.246 4.985 4.740 -0.001 0.000 0.265 47 N C -2.558 172.981 175.510 0.048 0.000 1.580 47 N CA -0.654 52.437 53.050 0.069 0.000 0.809 47 N CB 2.043 40.577 38.487 0.079 0.000 1.178 47 N HN 0.369 nan 8.380 nan 0.000 0.499 48 P HA 0.101 nan 4.420 nan 0.000 0.268 48 P C 0.794 178.084 177.300 -0.016 0.000 1.205 48 P CA 0.067 63.174 63.100 0.011 0.000 0.771 48 P CB 0.957 32.674 31.700 0.028 0.000 0.858 49 T N -3.420 111.050 114.554 -0.140 0.000 3.043 49 T HA 0.032 4.381 4.350 -0.001 0.000 0.272 49 T C 0.194 174.771 174.700 -0.205 0.000 0.990 49 T CA -0.328 61.544 62.100 -0.381 0.000 0.897 49 T CB -0.380 68.106 68.868 -0.637 0.000 1.111 49 T HN 0.367 nan 8.240 nan 0.000 0.529 50 D N 3.198 123.549 120.400 -0.081 0.000 2.713 50 D HA 0.181 4.821 4.640 -0.001 0.000 0.229 50 D C 0.422 176.741 176.300 0.030 0.000 1.136 50 D CA -0.353 53.629 54.000 -0.030 0.000 1.010 50 D CB -0.273 40.514 40.800 -0.022 0.000 1.084 50 D HN 0.454 nan 8.370 nan 0.000 0.495 51 T N -3.263 111.328 114.554 0.060 0.000 2.899 51 T HA 0.125 4.474 4.350 -0.001 0.000 0.284 51 T C 0.958 175.729 174.700 0.119 0.000 1.004 51 T CA -0.659 61.511 62.100 0.118 0.000 1.043 51 T CB 1.844 70.813 68.868 0.168 0.000 1.013 51 T HN 0.322 nan 8.240 nan 0.000 0.518 52 H N 0.300 119.389 119.070 0.032 0.000 2.512 52 H HA 0.209 4.764 4.556 -0.001 0.000 0.279 52 H C 0.829 176.170 175.328 0.023 0.000 0.999 52 H CA 0.999 57.060 56.048 0.021 0.000 1.283 52 H CB 0.381 30.152 29.762 0.016 0.000 1.421 52 H HN 0.587 nan 8.280 nan 0.000 0.554 53 V N -1.632 118.361 119.914 0.131 0.000 3.113 53 V HA 0.480 4.600 4.120 -0.001 0.000 0.316 53 V C -2.688 173.450 176.094 0.074 0.000 1.125 53 V CA -2.797 59.548 62.300 0.075 0.000 1.026 53 V CB 1.586 33.454 31.823 0.074 0.000 1.080 53 V HN -0.106 nan 8.190 nan 0.000 0.444 54 P HA 0.071 nan 4.420 nan 0.000 0.262 54 P C -1.121 176.241 177.300 0.103 0.000 1.182 54 P CA 0.470 63.614 63.100 0.073 0.000 0.761 54 P CB -0.151 31.574 31.700 0.041 0.000 0.795 55 Y N 4.600 124.904 120.300 0.006 0.000 2.359 55 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 55 Y C -0.390 175.514 175.900 0.007 0.000 1.143 55 Y CA -0.456 57.649 58.100 0.008 0.000 1.318 55 Y CB 0.395 38.859 38.460 0.007 0.000 1.234 55 Y HN 0.218 nan 8.280 nan 0.000 0.522 56 L N 7.071 127.912 121.223 -0.635 0.000 2.280 56 L HA 0.332 4.672 4.340 -0.001 0.000 0.287 56 L C -1.091 175.302 176.870 -0.795 0.000 1.023 56 L CA -0.350 54.184 54.840 -0.510 0.000 0.819 56 L CB 0.683 42.571 42.059 -0.284 0.000 1.212 56 L HN 0.680 nan 8.230 nan 0.000 0.420 57 D N 3.456 123.583 120.400 -0.454 0.000 2.316 57 D HA 0.189 4.828 4.640 -0.001 0.000 0.245 57 D C 0.606 176.836 176.300 -0.117 0.000 1.171 57 D CA -0.078 53.788 54.000 -0.225 0.000 0.856 57 D CB 1.421 42.248 40.800 0.044 0.000 1.090 57 D HN 0.387 nan 8.370 nan 0.000 0.476 58 V N 1.771 121.634 119.914 -0.086 0.000 3.319 58 V HA 0.570 4.689 4.120 -0.001 0.000 0.317 58 V C 1.013 177.105 176.094 -0.004 0.000 1.411 58 V CA 0.393 62.673 62.300 -0.034 0.000 1.112 58 V CB -0.466 31.345 31.823 -0.020 0.000 1.031 58 V HN 0.727 nan 8.190 nan 0.000 0.448 59 G N 1.191 109.999 108.800 0.014 0.000 2.693 59 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 59 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 59 G C -0.235 174.682 174.900 0.028 0.000 1.354 59 G CA 0.060 45.172 45.100 0.021 0.000 0.873 59 G HN 0.783 nan 8.290 nan 0.000 0.562 60 R N -0.063 120.447 120.500 0.016 0.000 2.221 60 R HA 0.506 4.846 4.340 -0.001 0.000 0.327 60 R C -0.162 176.141 176.300 0.005 0.000 1.033 60 R CA -0.737 55.375 56.100 0.020 0.000 0.887 60 R CB 0.133 30.442 30.300 0.015 0.000 1.057 60 R HN 0.401 nan 8.270 nan 0.000 0.455 61 I N 4.198 124.783 120.570 0.025 0.000 2.404 61 I HA 0.144 4.313 4.170 -0.001 0.000 0.293 61 I C 0.498 176.642 176.117 0.044 0.000 0.992 61 I CA -0.386 60.930 61.300 0.026 0.000 1.149 61 I CB 1.802 39.835 38.000 0.054 0.000 1.315 61 I HN 0.678 nan 8.210 nan 0.000 0.446 62 D N 3.934 124.351 120.400 0.028 0.000 2.324 62 D HA 0.266 4.906 4.640 -0.001 0.000 0.212 62 D C 0.585 177.050 176.300 0.274 0.000 0.984 62 D CA 0.704 54.755 54.000 0.085 0.000 0.885 62 D CB 1.302 41.978 40.800 -0.207 0.000 0.996 62 D HN 0.611 nan 8.370 nan 0.000 0.505 63 A N 0.254 123.244 122.820 0.283 0.000 2.609 63 A HA 0.587 4.906 4.320 -0.001 0.000 0.291 63 A C -1.644 176.064 177.584 0.207 0.000 1.096 63 A CA -0.566 51.646 52.037 0.292 0.000 0.684 63 A CB 1.593 20.837 19.000 0.405 0.000 1.282 63 A HN -0.066 nan 8.150 nan 0.000 0.412 64 I N 1.049 121.726 120.570 0.177 0.000 2.465 64 I HA 0.610 4.779 4.170 -0.001 0.000 0.291 64 I C 0.576 176.794 176.117 0.169 0.000 1.014 64 I CA -0.251 61.149 61.300 0.167 0.000 1.093 64 I CB 0.971 39.050 38.000 0.132 0.000 1.267 64 I HN 0.841 nan 8.210 nan 0.000 0.431 65 G N 4.087 113.027 108.800 0.233 0.000 2.481 65 G HA2 0.690 4.649 3.960 -0.001 0.000 0.315 65 G HA3 0.690 4.649 3.960 -0.001 0.000 0.315 65 G C -1.335 173.775 174.900 0.349 0.000 1.231 65 G CA -0.376 44.874 45.100 0.250 0.000 0.968 65 G HN 0.600 nan 8.290 nan 0.000 0.482 66 E N -0.314 120.052 120.200 0.277 0.000 2.321 66 E HA 0.453 4.802 4.350 -0.001 0.000 0.281 66 E C -1.485 175.367 176.600 0.420 0.000 0.910 66 E CA -0.631 55.910 56.400 0.236 0.000 0.770 66 E CB 1.905 31.574 29.700 -0.052 0.000 1.225 66 E HN 0.539 nan 8.360 nan 0.000 0.417 67 C N 4.358 123.865 119.300 0.346 0.000 2.417 67 C HA 0.566 5.025 4.460 -0.001 0.000 0.324 67 C C -0.793 174.190 174.990 -0.012 0.000 1.240 67 C CA -0.559 58.657 59.018 0.331 0.000 1.632 67 C CB 0.458 28.388 27.740 0.316 0.000 2.241 67 C HN 0.624 nan 8.230 nan 0.000 0.499 68 W N 2.141 123.269 121.300 -0.286 0.000 2.587 68 W HA 0.588 5.248 4.660 0.000 0.000 0.324 68 W C -1.247 174.968 176.519 -0.506 0.000 1.040 68 W CA -0.423 56.798 57.345 -0.206 0.000 1.222 68 W CB 1.504 31.001 29.460 0.061 0.000 1.381 68 W HN 0.529 nan 8.180 nan 0.000 0.483 69 F N 0.787 120.923 119.950 0.311 0.000 2.529 69 F HA 0.377 4.904 4.527 -0.001 0.000 0.320 69 F C 0.894 176.790 175.800 0.159 0.000 1.118 69 F CA -0.802 57.332 58.000 0.223 0.000 0.915 69 F CB 1.460 40.585 39.000 0.208 0.000 1.161 69 F HN 0.456 nan 8.300 nan 0.000 0.445 70 A N 1.702 124.684 122.820 0.271 0.000 2.066 70 A HA 0.268 4.588 4.320 -0.001 0.000 0.218 70 A C 0.691 178.338 177.584 0.105 0.000 1.157 70 A CA 1.242 53.340 52.037 0.102 0.000 0.670 70 A CB -0.357 18.650 19.000 0.012 0.000 0.804 70 A HN 0.761 nan 8.150 nan 0.000 0.453 71 S N -2.821 112.978 115.700 0.165 0.000 2.611 71 S HA 0.352 4.821 4.470 -0.001 0.000 0.268 71 S C 0.097 174.782 174.600 0.140 0.000 1.156 71 S CA -0.118 58.152 58.200 0.116 0.000 0.817 71 S CB 0.426 63.678 63.200 0.086 0.000 1.122 71 S HN 0.194 nan 8.310 nan 0.000 0.466 72 E N 0.750 121.007 120.200 0.095 0.000 2.085 72 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 72 E C 1.345 178.025 176.600 0.133 0.000 0.994 72 E CA 1.859 58.321 56.400 0.104 0.000 0.801 72 E CB -0.225 29.513 29.700 0.064 0.000 0.743 72 E HN 0.723 nan 8.360 nan 0.000 0.453 73 E N 0.593 120.855 120.200 0.102 0.000 2.110 73 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 73 E C 2.116 178.783 176.600 0.112 0.000 0.988 73 E CA 0.929 57.383 56.400 0.089 0.000 0.804 73 E CB 0.019 29.760 29.700 0.068 0.000 0.745 73 E HN 0.162 nan 8.360 nan 0.000 0.458 74 Q N -0.722 119.168 119.800 0.151 0.000 2.123 74 Q HA -0.132 4.208 4.340 -0.001 0.000 0.199 74 Q C 2.023 178.158 176.000 0.224 0.000 0.966 74 Q CA 0.975 56.894 55.803 0.193 0.000 0.845 74 Q CB -0.360 28.518 28.738 0.234 0.000 0.907 74 Q HN 0.433 nan 8.270 nan 0.000 0.439 75 Y N 2.089 122.417 120.300 0.046 0.000 2.165 75 Y HA -0.306 4.243 4.550 -0.002 0.000 0.286 75 Y C 2.555 178.445 175.900 -0.017 0.000 1.155 75 Y CA 2.152 60.147 58.100 -0.174 0.000 1.164 75 Y CB -0.069 38.190 38.460 -0.334 0.000 0.978 75 Y HN 0.097 nan 8.280 nan 0.000 0.513 76 Q N 0.060 119.864 119.800 0.006 0.000 2.084 76 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 76 Q C 2.181 178.144 176.000 -0.062 0.000 0.978 76 Q CA 2.395 58.167 55.803 -0.052 0.000 0.844 76 Q CB -0.793 27.960 28.738 0.024 0.000 0.898 76 Q HN 0.385 nan 8.270 nan 0.000 0.426 77 V N 0.438 120.359 119.914 0.011 0.000 2.287 77 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 77 V C 2.080 178.189 176.094 0.025 0.000 1.053 77 V CA 2.183 64.499 62.300 0.026 0.000 1.027 77 V CB -0.919 30.945 31.823 0.069 0.000 0.646 77 V HN 0.549 nan 8.190 nan 0.000 0.447 78 Y N -0.166 120.075 120.300 -0.098 0.000 2.145 78 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 78 Y C 2.490 178.255 175.900 -0.225 0.000 1.145 78 Y CA 1.884 59.922 58.100 -0.103 0.000 1.148 78 Y CB -0.200 38.265 38.460 0.008 0.000 0.981 78 Y HN 0.113 nan 8.280 nan 0.000 0.507 79 M N 0.390 119.780 119.600 -0.350 0.000 2.374 79 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 79 M C 1.565 177.676 176.300 -0.315 0.000 1.067 79 M CA 1.447 56.476 55.300 -0.452 0.000 1.103 79 M CB -0.943 31.395 32.600 -0.437 0.000 1.402 79 M HN 0.431 nan 8.290 nan 0.000 0.444 80 E N -0.697 119.374 120.200 -0.215 0.000 2.474 80 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 80 E C 0.387 176.897 176.600 -0.149 0.000 1.041 80 E CA -0.186 56.124 56.400 -0.150 0.000 0.874 80 E CB 0.346 29.991 29.700 -0.091 0.000 0.914 80 E HN 0.169 nan 8.360 nan 0.000 0.498 81 S N 0.953 116.540 115.700 -0.189 0.000 2.528 81 S HA -0.002 4.467 4.470 -0.001 0.000 0.277 81 S C 0.619 175.114 174.600 -0.174 0.000 1.297 81 S CA -0.621 57.484 58.200 -0.157 0.000 1.052 81 S CB 0.742 63.856 63.200 -0.143 0.000 0.917 81 S HN 0.019 nan 8.310 nan 0.000 0.492 82 D N 4.326 124.656 120.400 -0.116 0.000 2.178 82 D HA -0.048 4.592 4.640 -0.001 0.000 0.202 82 D C 1.747 177.996 176.300 -0.086 0.000 0.974 82 D CA 1.028 54.970 54.000 -0.096 0.000 0.841 82 D CB -0.041 40.721 40.800 -0.063 0.000 0.953 82 D HN 0.638 nan 8.370 nan 0.000 0.478 83 I N 0.679 121.196 120.570 -0.088 0.000 2.226 83 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 83 I C 2.623 178.697 176.117 -0.073 0.000 1.100 83 I CA 0.840 62.093 61.300 -0.078 0.000 1.374 83 I CB -0.205 37.738 38.000 -0.095 0.000 1.057 83 I HN -0.057 nan 8.210 nan 0.000 0.413 84 R N 1.554 121.961 120.500 -0.155 0.000 2.096 84 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 84 R C 2.224 178.385 176.300 -0.233 0.000 1.127 84 R CA 1.523 57.487 56.100 -0.226 0.000 0.968 84 R CB -0.058 29.846 30.300 -0.660 0.000 0.861 84 R HN 0.287 nan 8.270 nan 0.000 0.440 85 K N -0.213 120.050 120.400 -0.228 0.000 2.097 85 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 85 K C 2.028 178.670 176.600 0.070 0.000 1.049 85 K CA 1.244 57.451 56.287 -0.134 0.000 0.933 85 K CB -0.078 32.356 32.500 -0.111 0.000 0.717 85 K HN 0.232 nan 8.250 nan 0.000 0.442 86 A N 0.497 123.369 122.820 0.087 0.000 1.933 86 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 86 A C 1.821 179.598 177.584 0.323 0.000 1.175 86 A CA 1.181 53.312 52.037 0.158 0.000 0.628 86 A CB -0.752 18.306 19.000 0.097 0.000 0.814 86 A HN 0.533 nan 8.150 nan 0.000 0.444 87 W N -0.021 121.363 121.300 0.140 0.000 2.358 87 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 87 W C 1.651 178.497 176.519 0.546 0.000 1.208 87 W CA 1.321 58.823 57.345 0.262 0.000 1.274 87 W CB -0.702 28.856 29.460 0.163 0.000 1.138 87 W HN 0.322 nan 8.180 nan 0.000 0.515 88 F N 1.183 121.261 119.950 0.214 0.000 2.171 88 F HA -0.182 4.344 4.527 -0.002 0.000 0.300 88 F C 2.374 178.222 175.800 0.080 0.000 1.090 88 F CA 1.529 59.567 58.000 0.063 0.000 1.293 88 F CB -1.304 37.709 39.000 0.022 0.000 1.013 88 F HN -0.129 nan 8.300 nan 0.000 0.486 89 E N -0.677 119.710 120.200 0.312 0.000 2.058 89 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 89 E C 2.308 179.057 176.600 0.249 0.000 0.997 89 E CA 1.336 57.867 56.400 0.219 0.000 0.801 89 E CB -0.935 28.874 29.700 0.182 0.000 0.746 89 E HN 0.525 nan 8.360 nan 0.000 0.450 90 H N 0.203 119.435 119.070 0.270 0.000 2.352 90 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 90 H C 2.013 177.565 175.328 0.373 0.000 1.097 90 H CA 1.680 57.935 56.048 0.345 0.000 1.311 90 H CB -0.129 29.878 29.762 0.409 0.000 1.377 90 H HN 0.207 nan 8.280 nan 0.000 0.504 91 G N 0.868 109.720 108.800 0.086 0.000 2.469 91 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 91 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 91 G C 1.868 176.572 174.900 -0.328 0.000 1.136 91 G CA 0.768 45.664 45.100 -0.340 0.000 0.759 91 G HN 0.379 nan 8.290 nan 0.000 0.562 92 K N -0.931 119.399 120.400 -0.115 0.000 2.147 92 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 92 K C 2.150 178.746 176.600 -0.006 0.000 1.049 92 K CA 1.096 57.340 56.287 -0.071 0.000 0.936 92 K CB -0.263 32.245 32.500 0.014 0.000 0.722 92 K HN 0.422 nan 8.250 nan 0.000 0.446 93 Y N 0.761 121.014 120.300 -0.079 0.000 2.200 93 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 93 Y C 1.580 177.485 175.900 0.008 0.000 1.137 93 Y CA 1.347 59.431 58.100 -0.027 0.000 1.163 93 Y CB -0.117 38.346 38.460 0.005 0.000 0.988 93 Y HN 0.108 nan 8.280 nan 0.000 0.518 94 F N -1.166 118.543 119.950 -0.402 0.000 2.678 94 F HA 0.449 4.976 4.527 0.000 0.000 0.305 94 F C -0.523 175.200 175.800 -0.128 0.000 1.090 94 F CA -0.605 57.170 58.000 -0.375 0.000 1.272 94 F CB -0.205 38.584 39.000 -0.350 0.000 1.060 94 F HN -0.234 nan 8.300 nan 0.000 0.576 95 I N 1.626 121.774 120.570 -0.704 0.000 2.354 95 I HA 0.385 4.555 4.170 -0.001 0.000 0.286 95 I C 1.276 177.188 176.117 -0.341 0.000 1.007 95 I CA -0.740 60.208 61.300 -0.587 0.000 1.167 95 I CB 1.550 39.092 38.000 -0.765 0.000 1.320 95 I HN 0.233 nan 8.210 nan 0.000 0.458 96 G N 5.169 113.809 108.800 -0.266 0.000 2.394 96 G HA2 0.009 3.968 3.960 -0.001 0.000 0.215 96 G HA3 0.009 3.968 3.960 -0.001 0.000 0.215 96 G C 0.474 175.269 174.900 -0.175 0.000 1.165 96 G CA 0.565 45.543 45.100 -0.202 0.000 0.784 96 G HN 0.611 nan 8.290 nan 0.000 0.535 97 Q N -1.317 118.375 119.800 -0.179 0.000 2.377 97 Q HA 0.659 4.999 4.340 -0.001 0.000 0.279 97 Q C -2.096 173.819 176.000 -0.142 0.000 1.049 97 Q CA -0.761 54.957 55.803 -0.142 0.000 0.825 97 Q CB 2.954 31.624 28.738 -0.114 0.000 1.401 97 Q HN 0.132 nan 8.270 nan 0.000 0.404 98 L N 1.720 122.870 121.223 -0.121 0.000 2.464 98 L HA 0.598 4.938 4.340 -0.001 0.000 0.266 98 L C -1.916 174.905 176.870 -0.083 0.000 0.965 98 L CA -0.425 54.358 54.840 -0.095 0.000 0.833 98 L CB 1.978 43.962 42.059 -0.124 0.000 1.296 98 L HN 0.482 nan 8.230 nan 0.000 0.405 99 K N 5.928 126.268 120.400 -0.099 0.000 2.425 99 K HA 0.738 5.058 4.320 -0.001 0.000 0.259 99 K C -2.845 173.540 176.600 -0.358 0.000 0.978 99 K CA -2.041 54.092 56.287 -0.257 0.000 0.883 99 K CB 1.639 33.922 32.500 -0.362 0.000 1.110 99 K HN 0.248 nan 8.250 nan 0.000 0.436 100 P HA 0.389 nan 4.420 nan 0.000 0.292 100 P C -1.211 175.735 177.300 -0.590 0.000 1.283 100 P CA -0.430 62.395 63.100 -0.459 0.000 0.835 100 P CB 0.638 32.215 31.700 -0.204 0.000 1.017 101 F N 0.622 120.414 119.950 -0.263 0.000 2.507 101 F HA 0.321 4.847 4.527 -0.001 0.000 0.328 101 F C -0.076 175.599 175.800 -0.208 0.000 1.136 101 F CA -1.028 56.863 58.000 -0.182 0.000 0.930 101 F CB 1.499 40.410 39.000 -0.148 0.000 1.166 101 F HN -0.072 nan 8.300 nan 0.000 0.436 102 V N 2.945 122.874 119.914 0.026 0.000 2.432 102 V HA 0.378 4.498 4.120 -0.001 0.000 0.271 102 V C 0.323 176.401 176.094 -0.026 0.000 1.046 102 V CA -0.532 61.748 62.300 -0.033 0.000 0.945 102 V CB 1.017 32.811 31.823 -0.048 0.000 0.992 102 V HN 0.890 nan 8.190 nan 0.000 0.471 103 T N 2.159 116.676 114.554 -0.063 0.000 2.936 103 T HA 0.782 5.131 4.350 -0.001 0.000 0.282 103 T C -0.517 174.141 174.700 -0.070 0.000 1.003 103 T CA -0.824 61.230 62.100 -0.076 0.000 1.005 103 T CB 1.937 70.737 68.868 -0.113 0.000 1.097 103 T HN 0.848 nan 8.240 nan 0.000 0.532 104 E N 0.061 120.223 120.200 -0.063 0.000 2.331 104 E HA 0.373 4.723 4.350 -0.001 0.000 0.275 104 E C -0.678 175.894 176.600 -0.046 0.000 0.895 104 E CA -1.094 55.276 56.400 -0.050 0.000 0.753 104 E CB 1.520 31.196 29.700 -0.040 0.000 1.216 104 E HN 0.763 nan 8.360 nan 0.000 0.434 105 E N 3.646 123.824 120.200 -0.036 0.000 2.390 105 E HA 0.244 4.593 4.350 -0.001 0.000 0.261 105 E C -0.186 176.399 176.600 -0.025 0.000 1.076 105 E CA -0.386 55.998 56.400 -0.027 0.000 0.905 105 E CB 0.952 30.642 29.700 -0.017 0.000 0.984 105 E HN 0.523 nan 8.360 nan 0.000 0.427 106 L N -0.738 120.472 121.223 -0.022 0.000 2.260 106 L HA 0.591 4.930 4.340 -0.001 0.000 0.265 106 L C 0.518 177.381 176.870 -0.012 0.000 1.015 106 L CA -1.603 53.227 54.840 -0.018 0.000 0.826 106 L CB 0.334 42.381 42.059 -0.020 0.000 1.373 106 L HN 0.322 nan 8.230 nan 0.000 0.450 107 V N 0.000 119.908 119.914 -0.009 0.000 2.409 107 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 107 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 107 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556