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 3hfk_1_B DATA FIRST_RESID -8 DATA SEQUENCE PQFEKIEGRM IRILYLLVKP ESMSHEQFRK ECVVHFQMSA GMPGLHKYEV DATA SEQUENCE RLVAGNPTDT AVPYLDVGRI 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 0.000 177.347 177.300 0.079 0.000 1.155 -8 P CA 0.000 63.139 63.100 0.065 0.000 0.800 -8 P CB 0.000 31.743 31.700 0.072 0.000 0.726 -7 Q N -1.071 118.786 119.800 0.094 0.000 2.259 -7 Q HA 0.225 4.564 4.340 -0.001 0.000 0.201 -7 Q C 1.638 177.700 176.000 0.102 0.000 0.938 -7 Q CA 0.712 56.563 55.803 0.081 0.000 0.872 -7 Q CB -0.258 28.522 28.738 0.070 0.000 0.971 -7 Q HN 0.400 nan 8.270 nan 0.000 0.494 -6 F N 2.266 122.221 119.950 0.009 0.000 2.134 -6 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 -6 F C 1.767 177.577 175.800 0.017 0.000 1.097 -6 F CA 1.561 59.567 58.000 0.009 0.000 1.264 -6 F CB 0.146 39.153 39.000 0.010 0.000 1.001 -6 F HN 0.058 nan 8.300 nan 0.000 0.479 -5 E N -0.010 120.300 120.200 0.183 0.000 2.160 -5 E HA -0.285 4.064 4.350 -0.001 0.000 0.195 -5 E C 2.148 178.766 176.600 0.029 0.000 0.991 -5 E CA 1.313 57.777 56.400 0.106 0.000 0.810 -5 E CB -0.262 29.504 29.700 0.111 0.000 0.742 -5 E HN 0.440 nan 8.360 nan 0.000 0.466 -4 K N 0.804 121.212 120.400 0.013 0.000 2.025 -4 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 -4 K C 2.084 178.658 176.600 -0.043 0.000 1.049 -4 K CA 1.012 57.299 56.287 -0.002 0.000 0.933 -4 K CB 0.094 32.596 32.500 0.004 0.000 0.714 -4 K HN -0.005 nan 8.250 nan 0.000 0.438 -3 I N 1.658 122.157 120.570 -0.118 0.000 2.286 -3 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 -3 I C 2.377 178.377 176.117 -0.195 0.000 1.104 -3 I CA 1.329 62.526 61.300 -0.172 0.000 1.397 -3 I CB -1.201 36.649 38.000 -0.249 0.000 1.072 -3 I HN 0.401 nan 8.210 nan 0.000 0.417 -2 E N 1.120 121.141 120.200 -0.299 0.000 2.097 -2 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 -2 E C 2.299 178.983 176.600 0.140 0.000 1.000 -2 E CA 1.582 57.888 56.400 -0.158 0.000 0.804 -2 E CB -0.301 29.308 29.700 -0.152 0.000 0.740 -2 E HN 0.499 nan 8.360 nan 0.000 0.454 -1 G N 0.369 109.239 108.800 0.118 0.000 2.475 -1 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.220 -1 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.220 -1 G C 1.507 176.458 174.900 0.086 0.000 1.125 -1 G CA 0.704 45.897 45.100 0.156 0.000 0.755 -1 G HN 0.195 nan 8.290 nan 0.000 0.565 0 R N -0.643 119.878 120.500 0.035 0.000 2.334 0 R HA 0.330 4.669 4.340 -0.001 0.000 0.220 0 R C 1.038 177.344 176.300 0.011 0.000 0.917 0 R CA -0.424 55.681 56.100 0.008 0.000 1.073 0 R CB 0.015 30.308 30.300 -0.012 0.000 1.056 0 R HN 0.351 nan 8.270 nan 0.000 0.506 1 M N 0.578 120.209 119.600 0.050 0.000 2.113 1 M HA 0.075 4.554 4.480 -0.001 0.000 0.288 1 M C 0.428 176.753 176.300 0.041 0.000 1.225 1 M CA 0.199 55.541 55.300 0.070 0.000 1.148 1 M CB 0.449 33.156 32.600 0.177 0.000 1.388 1 M HN -0.068 nan 8.290 nan 0.000 0.469 2 I N 1.416 122.038 120.570 0.087 0.000 2.436 2 I HA 0.078 4.248 4.170 -0.001 0.000 0.289 2 I C -0.108 176.049 176.117 0.068 0.000 1.083 2 I CA 0.427 61.768 61.300 0.068 0.000 1.372 2 I CB -0.014 38.048 38.000 0.103 0.000 1.408 2 I HN 0.496 nan 8.210 nan 0.000 0.516 3 R N 6.846 127.298 120.500 -0.080 0.000 2.534 3 R HA 0.682 5.021 4.340 -0.001 0.000 0.301 3 R C -1.080 175.121 176.300 -0.164 0.000 0.961 3 R CA -0.685 55.268 56.100 -0.245 0.000 0.871 3 R CB 2.239 32.222 30.300 -0.530 0.000 1.170 3 R HN 0.517 nan 8.270 nan 0.000 0.446 4 I N 4.049 124.550 120.570 -0.116 0.000 2.406 4 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 4 I C -0.603 175.317 176.117 -0.328 0.000 0.999 4 I CA -0.774 60.404 61.300 -0.202 0.000 1.124 4 I CB 1.756 39.660 38.000 -0.159 0.000 1.289 4 I HN 0.364 nan 8.210 nan 0.000 0.441 5 L N 7.033 128.088 121.223 -0.280 0.000 2.334 5 L HA 0.590 4.930 4.340 -0.001 0.000 0.275 5 L C -1.536 175.246 176.870 -0.147 0.000 1.036 5 L CA -0.338 54.446 54.840 -0.093 0.000 0.807 5 L CB 1.379 43.454 42.059 0.025 0.000 1.231 5 L HN 0.420 nan 8.230 nan 0.000 0.438 6 Y N 3.774 124.182 120.300 0.180 0.000 2.442 6 Y HA 0.476 5.027 4.550 0.001 0.000 0.344 6 Y C -0.710 175.270 175.900 0.132 0.000 0.976 6 Y CA -0.872 57.303 58.100 0.126 0.000 1.040 6 Y CB 1.665 40.199 38.460 0.122 0.000 1.228 6 Y HN 0.296 nan 8.280 nan 0.000 0.451 7 L N 4.883 126.245 121.223 0.231 0.000 2.276 7 L HA 0.502 4.842 4.340 -0.001 0.000 0.286 7 L C -0.704 176.238 176.870 0.120 0.000 1.061 7 L CA -0.557 54.388 54.840 0.176 0.000 0.807 7 L CB 0.663 42.805 42.059 0.138 0.000 1.177 7 L HN 0.456 nan 8.230 nan 0.000 0.429 8 L N 4.344 125.638 121.223 0.120 0.000 2.322 8 L HA 0.625 4.964 4.340 -0.001 0.000 0.281 8 L C -0.502 176.362 176.870 -0.010 0.000 1.014 8 L CA -0.856 54.022 54.840 0.062 0.000 0.815 8 L CB 2.051 44.206 42.059 0.160 0.000 1.247 8 L HN 0.284 nan 8.230 nan 0.000 0.421 9 V N 2.707 122.555 119.914 -0.110 0.000 2.459 9 V HA 0.275 4.394 4.120 -0.001 0.000 0.295 9 V C 0.211 176.102 176.094 -0.339 0.000 1.029 9 V CA -0.973 61.199 62.300 -0.213 0.000 0.874 9 V CB 1.752 33.490 31.823 -0.142 0.000 0.985 9 V HN 0.801 nan 8.190 nan 0.000 0.438 10 K N 4.974 124.996 120.400 -0.629 0.000 2.276 10 K HA 0.321 4.641 4.320 -0.001 0.000 0.259 10 K C -2.624 173.806 176.600 -0.283 0.000 1.001 10 K CA -1.163 54.749 56.287 -0.625 0.000 0.927 10 K CB 0.158 32.095 32.500 -0.939 0.000 0.969 10 K HN 0.327 nan 8.250 nan 0.000 0.490 11 P HA -0.068 nan 4.420 nan 0.000 0.268 11 P C 0.323 177.563 177.300 -0.099 0.000 1.205 11 P CA -0.102 62.924 63.100 -0.124 0.000 0.771 11 P CB 0.743 32.383 31.700 -0.101 0.000 0.858 12 E N 2.150 122.305 120.200 -0.076 0.000 2.147 12 E HA -0.242 4.107 4.350 -0.001 0.000 0.199 12 E C 1.300 177.879 176.600 -0.035 0.000 1.005 12 E CA 2.332 58.699 56.400 -0.054 0.000 0.810 12 E CB -0.139 29.537 29.700 -0.040 0.000 0.736 12 E HN 0.505 nan 8.360 nan 0.000 0.460 13 S N -0.878 114.807 115.700 -0.025 0.000 2.575 13 S HA 0.083 4.552 4.470 -0.001 0.000 0.215 13 S C 1.044 175.647 174.600 0.004 0.000 0.966 13 S CA -0.313 57.885 58.200 -0.004 0.000 0.911 13 S CB -0.015 63.191 63.200 0.009 0.000 0.780 13 S HN 0.171 nan 8.310 nan 0.000 0.514 14 M N 3.158 122.751 119.600 -0.013 0.000 2.318 14 M HA 0.434 4.913 4.480 -0.001 0.000 0.347 14 M C -0.118 176.196 176.300 0.024 0.000 1.175 14 M CA -0.449 54.852 55.300 0.002 0.000 1.075 14 M CB 1.633 34.218 32.600 -0.024 0.000 1.614 14 M HN 0.343 nan 8.290 nan 0.000 0.456 15 S N 1.369 117.102 115.700 0.056 0.000 2.592 15 S HA 0.097 4.566 4.470 -0.001 0.000 0.271 15 S C 0.786 175.465 174.600 0.131 0.000 1.326 15 S CA -0.282 57.969 58.200 0.085 0.000 1.024 15 S CB 0.828 64.080 63.200 0.087 0.000 0.921 15 S HN 0.972 nan 8.310 nan 0.000 0.527 16 H N 1.047 120.153 119.070 0.061 0.000 2.321 16 H HA -0.193 4.364 4.556 0.001 0.000 0.295 16 H C 1.967 177.395 175.328 0.168 0.000 1.102 16 H CA 2.561 58.675 56.048 0.111 0.000 1.266 16 H CB -0.216 29.588 29.762 0.070 0.000 1.363 16 H HN 0.909 nan 8.280 nan 0.000 0.492 17 E N -0.673 119.599 120.200 0.120 0.000 2.085 17 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 17 E C 2.218 178.828 176.600 0.016 0.000 0.994 17 E CA 1.546 57.977 56.400 0.052 0.000 0.801 17 E CB -0.052 29.703 29.700 0.091 0.000 0.743 17 E HN 0.514 nan 8.360 nan 0.000 0.453 18 Q N -0.376 119.458 119.800 0.057 0.000 2.187 18 Q HA -0.098 4.242 4.340 -0.001 0.000 0.199 18 Q C 1.755 177.781 176.000 0.044 0.000 0.957 18 Q CA 1.100 56.936 55.803 0.054 0.000 0.857 18 Q CB -0.418 28.366 28.738 0.076 0.000 0.929 18 Q HN 0.379 nan 8.270 nan 0.000 0.453 19 F N 0.842 120.744 119.950 -0.079 0.000 2.126 19 F HA -0.191 4.337 4.527 0.002 0.000 0.299 19 F C 2.267 178.025 175.800 -0.070 0.000 1.096 19 F CA 2.036 60.009 58.000 -0.046 0.000 1.255 19 F CB -0.228 38.747 39.000 -0.042 0.000 0.997 19 F HN 0.078 nan 8.300 nan 0.000 0.479 20 R N 0.742 121.134 120.500 -0.180 0.000 2.083 20 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 20 R C 2.271 178.443 176.300 -0.214 0.000 1.137 20 R CA 2.092 58.046 56.100 -0.243 0.000 0.951 20 R CB -0.355 29.831 30.300 -0.190 0.000 0.851 20 R HN 0.263 nan 8.270 nan 0.000 0.434 21 K N -0.075 120.244 120.400 -0.135 0.000 2.063 21 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 21 K C 2.027 178.536 176.600 -0.152 0.000 1.048 21 K CA 1.638 57.868 56.287 -0.096 0.000 0.928 21 K CB -0.028 32.455 32.500 -0.028 0.000 0.713 21 K HN 0.237 nan 8.250 nan 0.000 0.442 22 E N 0.330 120.380 120.200 -0.248 0.000 2.208 22 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 22 E C 2.132 178.261 176.600 -0.785 0.000 0.988 22 E CA 0.644 56.794 56.400 -0.417 0.000 0.828 22 E CB -0.458 28.946 29.700 -0.493 0.000 0.763 22 E HN 0.306 nan 8.360 nan 0.000 0.478 23 C N 0.410 119.284 119.300 -0.711 0.000 2.429 23 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 23 C C 2.833 177.774 174.990 -0.082 0.000 1.262 23 C CA 0.482 59.258 59.018 -0.405 0.000 1.733 23 C CB -0.892 26.667 27.740 -0.301 0.000 2.010 23 C HN 0.196 nan 8.230 nan 0.000 0.483 24 V N 0.565 120.424 119.914 -0.092 0.000 2.295 24 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 24 V C 2.428 178.566 176.094 0.074 0.000 1.049 24 V CA 2.058 64.371 62.300 0.022 0.000 1.024 24 V CB -0.795 31.012 31.823 -0.025 0.000 0.648 24 V HN 0.452 nan 8.190 nan 0.000 0.447 25 V N -0.325 119.569 119.914 -0.033 0.000 2.332 25 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 25 V C 2.430 178.485 176.094 -0.066 0.000 1.055 25 V CA 2.597 64.843 62.300 -0.089 0.000 1.038 25 V CB -0.902 30.810 31.823 -0.185 0.000 0.651 25 V HN 0.638 nan 8.190 nan 0.000 0.450 26 H N -0.941 118.068 119.070 -0.101 0.000 2.387 26 H HA -0.200 4.353 4.556 -0.004 0.000 0.299 26 H C 1.895 177.425 175.328 0.336 0.000 1.090 26 H CA 2.108 58.242 56.048 0.144 0.000 1.332 26 H CB -0.310 29.538 29.762 0.144 0.000 1.386 26 H HN 0.427 nan 8.280 nan 0.000 0.516 27 F N 1.121 121.244 119.950 0.288 0.000 2.102 27 F HA -0.219 4.304 4.527 -0.006 0.000 0.298 27 F C 2.348 178.195 175.800 0.079 0.000 1.105 27 F CA 1.713 59.895 58.000 0.303 0.000 1.239 27 F CB -0.281 38.861 39.000 0.236 0.000 0.991 27 F HN 0.210 nan 8.300 nan 0.000 0.474 28 Q N -0.301 119.569 119.800 0.118 0.000 2.135 28 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 28 Q C 2.185 178.052 176.000 -0.222 0.000 0.981 28 Q CA 1.986 57.762 55.803 -0.046 0.000 0.856 28 Q CB -0.324 28.421 28.738 0.013 0.000 0.902 28 Q HN 0.504 nan 8.270 nan 0.000 0.425 29 M N 0.315 119.781 119.600 -0.223 0.000 2.476 29 M HA -0.088 4.391 4.480 -0.001 0.000 0.262 29 M C 2.156 178.040 176.300 -0.693 0.000 1.079 29 M CA 1.058 56.162 55.300 -0.327 0.000 1.104 29 M CB -0.055 32.458 32.600 -0.145 0.000 1.409 29 M HN 0.209 nan 8.290 nan 0.000 0.467 30 S N 0.395 115.622 115.700 -0.789 0.000 2.461 30 S HA 0.144 4.613 4.470 -0.001 0.000 0.228 30 S C 1.127 175.298 174.600 -0.716 0.000 1.005 30 S CA 0.136 57.685 58.200 -1.084 0.000 0.942 30 S CB -0.424 62.220 63.200 -0.928 0.000 0.776 30 S HN 0.362 nan 8.310 nan 0.000 0.514 31 A N 1.175 123.666 122.820 -0.549 0.000 2.566 31 A HA 0.475 4.794 4.320 -0.001 0.000 0.245 31 A C 1.534 178.937 177.584 -0.301 0.000 1.056 31 A CA 0.317 52.131 52.037 -0.371 0.000 0.757 31 A CB -1.292 17.545 19.000 -0.271 0.000 0.979 31 A HN 1.667 nan 8.150 nan 0.000 0.508 32 G N 1.304 109.962 108.800 -0.237 0.000 2.155 32 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 32 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 32 G C 0.296 175.089 174.900 -0.179 0.000 0.983 32 G CA 0.652 45.648 45.100 -0.173 0.000 0.676 32 G HN 1.489 nan 8.290 nan 0.000 0.528 33 M N 1.875 121.314 119.600 -0.269 0.000 2.303 33 M HA 0.451 4.930 4.480 -0.001 0.000 0.350 33 M C -1.887 174.390 176.300 -0.039 0.000 1.518 33 M CA -2.075 53.085 55.300 -0.233 0.000 1.070 33 M CB 0.158 32.492 32.600 -0.442 0.000 1.910 33 M HN 0.007 nan 8.290 nan 0.000 0.458 34 P HA 0.246 nan 4.420 nan 0.000 0.267 34 P C 0.607 178.033 177.300 0.211 0.000 1.205 34 P CA 0.917 64.070 63.100 0.088 0.000 0.765 34 P CB 0.565 32.306 31.700 0.067 0.000 0.828 35 G N 1.756 110.675 108.800 0.198 0.000 2.253 35 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.251 35 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.251 35 G C -0.194 174.921 174.900 0.359 0.000 0.998 35 G CA -0.109 45.168 45.100 0.295 0.000 0.621 35 G HN 0.590 nan 8.290 nan 0.000 0.524 36 L N 1.040 122.393 121.223 0.217 0.000 2.290 36 L HA 0.769 5.108 4.340 -0.001 0.000 0.284 36 L C 1.345 178.242 176.870 0.045 0.000 1.078 36 L CA -0.041 54.826 54.840 0.046 0.000 0.815 36 L CB 1.141 43.136 42.059 -0.108 0.000 1.162 36 L HN 0.292 nan 8.230 nan 0.000 0.435 37 H N 4.244 123.291 119.070 -0.038 0.000 2.415 37 H HA 0.256 4.812 4.556 0.000 0.000 0.297 37 H C -0.032 175.271 175.328 -0.042 0.000 1.048 37 H CA 1.327 57.378 56.048 0.006 0.000 1.365 37 H CB 0.400 30.199 29.762 0.062 0.000 1.421 37 H HN 0.600 nan 8.280 nan 0.000 0.533 38 K N -0.810 119.499 120.400 -0.151 0.000 2.562 38 K HA 0.230 4.549 4.320 -0.001 0.000 0.267 38 K C -2.229 174.471 176.600 0.167 0.000 0.938 38 K CA -0.954 55.197 56.287 -0.228 0.000 0.840 38 K CB 1.495 33.598 32.500 -0.663 0.000 1.390 38 K HN 0.078 nan 8.250 nan 0.000 0.428 39 Y N 1.550 121.869 120.300 0.032 0.000 2.512 39 Y HA 0.504 5.053 4.550 -0.003 0.000 0.348 39 Y C -1.605 174.532 175.900 0.394 0.000 0.990 39 Y CA -0.627 57.632 58.100 0.266 0.000 1.033 39 Y CB 2.149 40.699 38.460 0.149 0.000 1.259 39 Y HN 0.742 nan 8.280 nan 0.000 0.461 40 E N 4.331 124.350 120.200 -0.302 0.000 2.308 40 E HA 0.641 4.991 4.350 -0.001 0.000 0.275 40 E C -2.322 174.001 176.600 -0.462 0.000 0.890 40 E CA -0.885 55.408 56.400 -0.179 0.000 0.754 40 E CB 2.338 32.123 29.700 0.142 0.000 1.207 40 E HN 0.588 nan 8.360 nan 0.000 0.426 41 V N 4.559 124.348 119.914 -0.209 0.000 2.709 41 V HA 0.699 4.818 4.120 -0.001 0.000 0.308 41 V C -1.368 174.733 176.094 0.010 0.000 1.062 41 V CA -0.433 61.841 62.300 -0.044 0.000 0.901 41 V CB 1.790 33.708 31.823 0.158 0.000 1.003 41 V HN 0.765 nan 8.190 nan 0.000 0.425 42 R N 5.079 125.616 120.500 0.061 0.000 2.725 42 R HA 0.600 4.940 4.340 -0.001 0.000 0.277 42 R C -1.317 175.051 176.300 0.113 0.000 0.987 42 R CA -0.834 55.303 56.100 0.061 0.000 0.901 42 R CB 2.346 32.684 30.300 0.062 0.000 1.207 42 R HN 0.629 nan 8.270 nan 0.000 0.463 43 L N 1.854 123.145 121.223 0.114 0.000 2.436 43 L HA 0.305 4.644 4.340 -0.001 0.000 0.265 43 L C -0.009 176.957 176.870 0.161 0.000 1.168 43 L CA -0.742 54.207 54.840 0.182 0.000 0.815 43 L CB 1.272 43.447 42.059 0.193 0.000 1.109 43 L HN 0.303 nan 8.230 nan 0.000 0.462 44 V N 2.669 122.692 119.914 0.181 0.000 2.405 44 V HA 0.115 4.234 4.120 -0.001 0.000 0.264 44 V C 0.911 177.079 176.094 0.124 0.000 1.048 44 V CA 0.306 62.686 62.300 0.133 0.000 0.966 44 V CB 0.812 32.708 31.823 0.122 0.000 1.015 44 V HN 0.994 nan 8.190 nan 0.000 0.477 45 A N 4.160 127.036 122.820 0.093 0.000 2.140 45 A HA 0.623 4.942 4.320 -0.001 0.000 0.209 45 A C 1.080 178.690 177.584 0.044 0.000 1.181 45 A CA 0.687 52.767 52.037 0.072 0.000 0.824 45 A CB 0.304 19.344 19.000 0.066 0.000 0.879 45 A HN 0.904 nan 8.150 nan 0.000 0.480 46 G N -0.494 108.333 108.800 0.045 0.000 2.667 46 G HA2 0.491 4.450 3.960 -0.001 0.000 0.298 46 G HA3 0.491 4.450 3.960 -0.001 0.000 0.298 46 G C -1.326 173.598 174.900 0.040 0.000 1.377 46 G CA -0.487 44.632 45.100 0.031 0.000 0.964 46 G HN 0.045 nan 8.290 nan 0.000 0.493 47 N N 2.248 120.966 118.700 0.029 0.000 2.765 47 N HA 0.243 4.982 4.740 -0.001 0.000 0.277 47 N C -2.536 172.979 175.510 0.008 0.000 1.750 47 N CA -0.627 52.452 53.050 0.048 0.000 0.827 47 N CB 2.007 40.528 38.487 0.056 0.000 1.200 47 N HN 0.381 nan 8.380 nan 0.000 0.494 48 P HA 0.102 nan 4.420 nan 0.000 0.271 48 P C 0.845 178.071 177.300 -0.123 0.000 1.216 48 P CA 0.034 63.109 63.100 -0.042 0.000 0.771 48 P CB 0.982 32.677 31.700 -0.009 0.000 0.864 49 T N -3.067 111.330 114.554 -0.262 0.000 3.054 49 T HA -0.008 4.341 4.350 -0.001 0.000 0.255 49 T C 0.456 174.980 174.700 -0.294 0.000 1.035 49 T CA -0.280 61.482 62.100 -0.564 0.000 0.941 49 T CB -0.367 68.026 68.868 -0.790 0.000 1.026 49 T HN 0.400 nan 8.240 nan 0.000 0.533 50 D N 3.230 123.546 120.400 -0.140 0.000 2.934 50 D HA 0.066 4.706 4.640 -0.001 0.000 0.237 50 D C 0.379 176.668 176.300 -0.018 0.000 1.158 50 D CA -0.299 53.660 54.000 -0.068 0.000 0.971 50 D CB -0.517 40.252 40.800 -0.051 0.000 1.123 50 D HN 0.467 nan 8.370 nan 0.000 0.467 51 T N -3.929 110.634 114.554 0.014 0.000 2.904 51 T HA 0.495 4.845 4.350 -0.001 0.000 0.290 51 T C 1.367 176.092 174.700 0.041 0.000 1.018 51 T CA -0.427 61.706 62.100 0.056 0.000 1.075 51 T CB 1.948 70.893 68.868 0.128 0.000 0.986 51 T HN 0.146 nan 8.240 nan 0.000 0.523 52 A N 1.990 124.830 122.820 0.033 0.000 2.066 52 A HA 0.362 4.681 4.320 -0.001 0.000 0.218 52 A C 1.240 178.840 177.584 0.026 0.000 1.157 52 A CA 0.844 52.895 52.037 0.023 0.000 0.670 52 A CB -0.762 18.248 19.000 0.016 0.000 0.804 52 A HN 1.144 nan 8.150 nan 0.000 0.453 53 V N -5.003 114.932 119.914 0.036 0.000 3.103 53 V HA 0.612 4.731 4.120 -0.001 0.000 0.318 53 V C -3.075 173.050 176.094 0.053 0.000 1.114 53 V CA -3.098 59.222 62.300 0.032 0.000 1.020 53 V CB 0.763 32.598 31.823 0.020 0.000 1.085 53 V HN 0.004 nan 8.190 nan 0.000 0.446 54 P HA 0.070 nan 4.420 nan 0.000 0.262 54 P C -1.108 176.246 177.300 0.090 0.000 1.182 54 P CA 0.469 63.607 63.100 0.063 0.000 0.761 54 P CB -0.163 31.556 31.700 0.032 0.000 0.795 55 Y N 4.549 124.848 120.300 -0.001 0.000 2.359 55 Y HA 0.329 4.878 4.550 -0.002 0.000 0.330 55 Y C -0.471 175.430 175.900 0.001 0.000 1.143 55 Y CA -0.615 57.484 58.100 -0.001 0.000 1.318 55 Y CB 0.383 38.843 38.460 0.000 0.000 1.234 55 Y HN 0.225 nan 8.280 nan 0.000 0.522 56 L N 6.894 127.661 121.223 -0.759 0.000 2.272 56 L HA 0.349 4.688 4.340 -0.001 0.000 0.289 56 L C -1.071 175.233 176.870 -0.944 0.000 1.032 56 L CA -0.226 54.244 54.840 -0.618 0.000 0.810 56 L CB 0.792 42.661 42.059 -0.316 0.000 1.205 56 L HN 0.692 nan 8.230 nan 0.000 0.422 57 D N 3.701 123.771 120.400 -0.549 0.000 2.359 57 D HA 0.209 4.848 4.640 -0.001 0.000 0.230 57 D C 0.479 176.696 176.300 -0.137 0.000 1.118 57 D CA -0.121 53.700 54.000 -0.298 0.000 0.844 57 D CB 1.516 42.298 40.800 -0.030 0.000 1.059 57 D HN 0.411 nan 8.370 nan 0.000 0.493 58 V N 1.719 121.577 119.914 -0.092 0.000 3.214 58 V HA 0.572 4.691 4.120 -0.001 0.000 0.330 58 V C 0.966 177.059 176.094 -0.002 0.000 1.403 58 V CA 0.415 62.695 62.300 -0.033 0.000 1.143 58 V CB -0.399 31.418 31.823 -0.009 0.000 1.098 58 V HN 0.696 nan 8.190 nan 0.000 0.463 59 G N 1.118 109.925 108.800 0.012 0.000 2.693 59 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.226 59 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.226 59 G C -0.255 174.660 174.900 0.026 0.000 1.354 59 G CA -0.020 45.091 45.100 0.019 0.000 0.873 59 G HN 0.758 nan 8.290 nan 0.000 0.562 60 R N -0.023 120.482 120.500 0.008 0.000 2.216 60 R HA 0.460 4.799 4.340 -0.001 0.000 0.332 60 R C -0.119 176.175 176.300 -0.009 0.000 1.056 60 R CA -0.681 55.420 56.100 0.002 0.000 0.901 60 R CB 0.030 30.318 30.300 -0.020 0.000 1.039 60 R HN 0.382 nan 8.270 nan 0.000 0.456 61 I N 4.417 124.997 120.570 0.016 0.000 2.354 61 I HA 0.122 4.291 4.170 -0.001 0.000 0.292 61 I C 0.602 176.737 176.117 0.030 0.000 0.989 61 I CA -0.394 60.921 61.300 0.024 0.000 1.188 61 I CB 1.671 39.711 38.000 0.066 0.000 1.342 61 I HN 0.658 nan 8.210 nan 0.000 0.457 62 D N 4.205 124.600 120.400 -0.008 0.000 2.277 62 D HA 0.230 4.869 4.640 -0.001 0.000 0.209 62 D C 0.623 177.084 176.300 0.268 0.000 0.970 62 D CA 0.767 54.784 54.000 0.027 0.000 0.874 62 D CB 1.151 41.726 40.800 -0.375 0.000 0.982 62 D HN 0.609 nan 8.370 nan 0.000 0.504 63 A N 0.279 123.280 122.820 0.302 0.000 2.594 63 A HA 0.595 4.915 4.320 -0.001 0.000 0.291 63 A C -1.578 176.152 177.584 0.243 0.000 1.105 63 A CA -0.557 51.684 52.037 0.340 0.000 0.694 63 A CB 1.699 20.986 19.000 0.479 0.000 1.291 63 A HN -0.054 nan 8.150 nan 0.000 0.410 64 I N 1.533 122.228 120.570 0.208 0.000 2.418 64 I HA 0.533 4.702 4.170 -0.001 0.000 0.287 64 I C 0.603 176.837 176.117 0.194 0.000 1.008 64 I CA -0.173 61.245 61.300 0.197 0.000 1.104 64 I CB 0.757 38.851 38.000 0.156 0.000 1.264 64 I HN 0.805 nan 8.210 nan 0.000 0.438 65 G N 4.380 113.336 108.800 0.261 0.000 2.454 65 G HA2 0.692 4.651 3.960 -0.001 0.000 0.329 65 G HA3 0.692 4.651 3.960 -0.001 0.000 0.329 65 G C -1.162 173.973 174.900 0.392 0.000 1.177 65 G CA -0.344 44.910 45.100 0.256 0.000 0.951 65 G HN 0.605 nan 8.290 nan 0.000 0.485 66 E N -0.819 119.569 120.200 0.313 0.000 2.354 66 E HA 0.458 4.807 4.350 -0.001 0.000 0.283 66 E C -1.605 175.248 176.600 0.422 0.000 0.938 66 E CA -0.645 55.927 56.400 0.286 0.000 0.777 66 E CB 1.947 31.639 29.700 -0.013 0.000 1.222 66 E HN 0.545 nan 8.360 nan 0.000 0.423 67 C N 4.011 123.513 119.300 0.335 0.000 2.563 67 C HA 0.572 5.031 4.460 -0.001 0.000 0.314 67 C C -0.929 173.982 174.990 -0.131 0.000 1.199 67 C CA -0.586 58.582 59.018 0.251 0.000 1.564 67 C CB 0.688 28.557 27.740 0.216 0.000 2.173 67 C HN 0.624 nan 8.230 nan 0.000 0.485 68 W N 2.164 123.243 121.300 -0.368 0.000 2.587 68 W HA 0.594 5.252 4.660 -0.002 0.000 0.324 68 W C -1.287 174.930 176.519 -0.504 0.000 1.040 68 W CA -0.377 56.818 57.345 -0.250 0.000 1.222 68 W CB 1.568 31.040 29.460 0.020 0.000 1.381 68 W HN 0.515 nan 8.180 nan 0.000 0.483 69 F N 0.867 120.994 119.950 0.296 0.000 2.529 69 F HA 0.365 4.891 4.527 -0.002 0.000 0.320 69 F C 0.895 176.790 175.800 0.158 0.000 1.118 69 F CA -0.758 57.379 58.000 0.228 0.000 0.915 69 F CB 1.522 40.661 39.000 0.231 0.000 1.161 69 F HN 0.450 nan 8.300 nan 0.000 0.445 70 A N 1.661 124.644 122.820 0.272 0.000 2.119 70 A HA 0.295 4.614 4.320 -0.001 0.000 0.216 70 A C 0.643 178.290 177.584 0.106 0.000 1.152 70 A CA 1.192 53.290 52.037 0.102 0.000 0.708 70 A CB -0.324 18.686 19.000 0.016 0.000 0.805 70 A HN 0.745 nan 8.150 nan 0.000 0.460 71 S N -2.339 113.462 115.700 0.169 0.000 2.611 71 S HA 0.382 4.851 4.470 -0.001 0.000 0.268 71 S C 0.211 174.904 174.600 0.154 0.000 1.156 71 S CA 0.181 58.455 58.200 0.123 0.000 0.817 71 S CB 1.014 64.271 63.200 0.094 0.000 1.122 71 S HN 0.165 nan 8.310 nan 0.000 0.466 72 E N 1.120 121.383 120.200 0.106 0.000 2.077 72 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 72 E C 1.291 177.980 176.600 0.149 0.000 0.989 72 E CA 2.312 58.780 56.400 0.114 0.000 0.800 72 E CB -0.390 29.350 29.700 0.067 0.000 0.746 72 E HN 0.691 nan 8.360 nan 0.000 0.452 73 E N 0.184 120.453 120.200 0.116 0.000 2.077 73 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 73 E C 2.163 178.841 176.600 0.129 0.000 0.989 73 E CA 1.375 57.837 56.400 0.104 0.000 0.800 73 E CB -0.131 29.616 29.700 0.078 0.000 0.746 73 E HN 0.293 nan 8.360 nan 0.000 0.452 74 Q N -0.592 119.307 119.800 0.167 0.000 2.119 74 Q HA -0.167 4.173 4.340 -0.001 0.000 0.201 74 Q C 2.076 178.229 176.000 0.254 0.000 0.972 74 Q CA 1.133 57.065 55.803 0.214 0.000 0.847 74 Q CB -0.439 28.449 28.738 0.250 0.000 0.903 74 Q HN 0.431 nan 8.270 nan 0.000 0.433 75 Y N 2.040 122.383 120.300 0.072 0.000 2.165 75 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 75 Y C 2.209 178.103 175.900 -0.010 0.000 1.155 75 Y CA 1.616 59.615 58.100 -0.167 0.000 1.164 75 Y CB 0.045 38.319 38.460 -0.311 0.000 0.978 75 Y HN 0.075 nan 8.280 nan 0.000 0.513 76 Q N -0.392 119.422 119.800 0.023 0.000 2.119 76 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 76 Q C 2.576 178.553 176.000 -0.039 0.000 0.972 76 Q CA 1.529 57.306 55.803 -0.044 0.000 0.847 76 Q CB -0.952 27.807 28.738 0.034 0.000 0.903 76 Q HN 0.460 nan 8.270 nan 0.000 0.433 77 V N 0.689 120.625 119.914 0.037 0.000 2.255 77 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 77 V C 2.122 178.255 176.094 0.064 0.000 1.051 77 V CA 2.087 64.421 62.300 0.055 0.000 1.018 77 V CB -0.867 31.014 31.823 0.095 0.000 0.641 77 V HN 0.314 nan 8.190 nan 0.000 0.445 78 Y N 0.048 120.333 120.300 -0.025 0.000 2.081 78 Y HA -0.322 4.226 4.550 -0.003 0.000 0.280 78 Y C 2.528 178.370 175.900 -0.097 0.000 1.163 78 Y CA 2.164 60.258 58.100 -0.011 0.000 1.135 78 Y CB -0.315 38.189 38.460 0.073 0.000 0.970 78 Y HN 0.118 nan 8.280 nan 0.000 0.498 79 M N 0.396 119.782 119.600 -0.356 0.000 2.213 79 M HA -0.194 4.285 4.480 -0.001 0.000 0.263 79 M C 1.723 177.860 176.300 -0.272 0.000 1.062 79 M CA 1.658 56.689 55.300 -0.448 0.000 1.105 79 M CB -1.007 31.324 32.600 -0.449 0.000 1.385 79 M HN 0.464 nan 8.290 nan 0.000 0.417 80 E N -0.887 119.210 120.200 -0.171 0.000 2.447 80 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 80 E C 0.486 177.036 176.600 -0.084 0.000 1.028 80 E CA -0.172 56.165 56.400 -0.104 0.000 0.876 80 E CB 0.289 29.952 29.700 -0.061 0.000 0.885 80 E HN 0.190 nan 8.360 nan 0.000 0.500 81 S N 1.097 116.739 115.700 -0.097 0.000 2.548 81 S HA -0.017 4.453 4.470 -0.001 0.000 0.277 81 S C 0.657 175.230 174.600 -0.045 0.000 1.315 81 S CA -0.594 57.573 58.200 -0.055 0.000 1.050 81 S CB 0.741 63.922 63.200 -0.031 0.000 0.918 81 S HN 0.005 nan 8.310 nan 0.000 0.497 82 D N 4.185 124.574 120.400 -0.019 0.000 2.178 82 D HA -0.079 4.560 4.640 -0.001 0.000 0.201 82 D C 1.728 178.043 176.300 0.025 0.000 0.980 82 D CA 1.209 55.210 54.000 0.001 0.000 0.842 82 D CB -0.097 40.704 40.800 0.001 0.000 0.948 82 D HN 0.644 nan 8.370 nan 0.000 0.472 83 I N 0.619 121.197 120.570 0.014 0.000 2.226 83 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 83 I C 2.622 178.786 176.117 0.078 0.000 1.100 83 I CA 0.783 62.095 61.300 0.020 0.000 1.374 83 I CB -0.225 37.759 38.000 -0.027 0.000 1.057 83 I HN -0.047 nan 8.210 nan 0.000 0.413 84 R N 1.762 122.307 120.500 0.074 0.000 2.083 84 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 84 R C 2.238 178.723 176.300 0.307 0.000 1.137 84 R CA 1.798 58.009 56.100 0.185 0.000 0.951 84 R CB -0.130 30.087 30.300 -0.138 0.000 0.851 84 R HN 0.272 nan 8.270 nan 0.000 0.434 85 K N -0.061 120.439 120.400 0.166 0.000 2.032 85 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 85 K C 2.147 178.885 176.600 0.230 0.000 1.048 85 K CA 1.585 57.977 56.287 0.176 0.000 0.927 85 K CB -0.216 32.323 32.500 0.065 0.000 0.712 85 K HN 0.289 nan 8.250 nan 0.000 0.441 86 A N 0.759 123.690 122.820 0.186 0.000 1.883 86 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 86 A C 1.891 179.657 177.584 0.304 0.000 1.186 86 A CA 1.490 53.642 52.037 0.191 0.000 0.624 86 A CB -0.948 18.125 19.000 0.122 0.000 0.822 86 A HN 0.551 nan 8.150 nan 0.000 0.444 87 W N -0.246 121.104 121.300 0.084 0.000 2.335 87 W HA -0.179 4.477 4.660 -0.007 0.000 0.311 87 W C 1.808 178.446 176.519 0.198 0.000 1.213 87 W CA 1.476 58.859 57.345 0.064 0.000 1.274 87 W CB -0.947 28.461 29.460 -0.088 0.000 1.148 87 W HN 0.329 nan 8.180 nan 0.000 0.498 88 F N 0.895 120.992 119.950 0.245 0.000 2.269 88 F HA -0.184 4.343 4.527 0.000 0.000 0.301 88 F C 2.420 178.279 175.800 0.098 0.000 1.082 88 F CA 1.757 59.806 58.000 0.083 0.000 1.360 88 F CB -0.516 38.504 39.000 0.034 0.000 1.041 88 F HN -0.189 nan 8.300 nan 0.000 0.512 89 E N -0.780 119.608 120.200 0.314 0.000 2.077 89 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 89 E C 2.249 179.005 176.600 0.260 0.000 0.989 89 E CA 1.131 57.672 56.400 0.234 0.000 0.800 89 E CB -0.762 29.053 29.700 0.192 0.000 0.746 89 E HN 0.542 nan 8.360 nan 0.000 0.452 90 H N 0.133 119.347 119.070 0.240 0.000 2.353 90 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 90 H C 1.980 177.510 175.328 0.336 0.000 1.090 90 H CA 1.600 57.834 56.048 0.310 0.000 1.327 90 H CB -0.062 29.915 29.762 0.359 0.000 1.383 90 H HN 0.196 nan 8.280 nan 0.000 0.508 91 G N 0.929 109.748 108.800 0.032 0.000 2.469 91 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 91 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 91 G C 1.853 176.616 174.900 -0.229 0.000 1.136 91 G CA 0.792 45.702 45.100 -0.317 0.000 0.759 91 G HN 0.386 nan 8.290 nan 0.000 0.562 92 K N -0.914 119.482 120.400 -0.006 0.000 2.097 92 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 92 K C 2.164 178.791 176.600 0.044 0.000 1.049 92 K CA 1.158 57.457 56.287 0.020 0.000 0.933 92 K CB -0.285 32.265 32.500 0.084 0.000 0.717 92 K HN 0.415 nan 8.250 nan 0.000 0.442 93 Y N 0.893 121.168 120.300 -0.042 0.000 2.163 93 Y HA -0.228 4.322 4.550 -0.001 0.000 0.288 93 Y C 1.592 177.508 175.900 0.027 0.000 1.136 93 Y CA 1.472 59.572 58.100 0.000 0.000 1.147 93 Y CB -0.186 38.291 38.460 0.029 0.000 0.987 93 Y HN 0.111 nan 8.280 nan 0.000 0.509 94 F N -1.181 118.488 119.950 -0.469 0.000 2.682 94 F HA 0.457 4.988 4.527 0.007 0.000 0.308 94 F C -0.536 175.193 175.800 -0.118 0.000 1.093 94 F CA -0.632 57.111 58.000 -0.428 0.000 1.244 94 F CB -0.174 38.535 39.000 -0.484 0.000 1.052 94 F HN -0.228 nan 8.300 nan 0.000 0.573 95 I N 1.765 121.835 120.570 -0.834 0.000 2.354 95 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 95 I C 1.269 177.200 176.117 -0.309 0.000 1.007 95 I CA -0.721 60.204 61.300 -0.625 0.000 1.167 95 I CB 1.429 38.990 38.000 -0.732 0.000 1.320 95 I HN 0.252 nan 8.210 nan 0.000 0.458 96 G N 5.427 114.091 108.800 -0.226 0.000 2.394 96 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.214 96 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.214 96 G C 0.484 175.311 174.900 -0.121 0.000 1.176 96 G CA 0.535 45.544 45.100 -0.151 0.000 0.786 96 G HN 0.618 nan 8.290 nan 0.000 0.533 97 Q N -1.210 118.515 119.800 -0.124 0.000 2.421 97 Q HA 0.689 5.028 4.340 -0.001 0.000 0.280 97 Q C -2.016 173.938 176.000 -0.076 0.000 1.085 97 Q CA -0.812 54.940 55.803 -0.085 0.000 0.807 97 Q CB 2.984 31.679 28.738 -0.071 0.000 1.405 97 Q HN 0.137 nan 8.270 nan 0.000 0.419 98 L N 1.801 122.999 121.223 -0.043 0.000 2.438 98 L HA 0.529 4.868 4.340 -0.001 0.000 0.270 98 L C -1.801 175.063 176.870 -0.009 0.000 0.972 98 L CA -0.455 54.384 54.840 -0.002 0.000 0.831 98 L CB 1.843 43.925 42.059 0.038 0.000 1.273 98 L HN 0.466 nan 8.230 nan 0.000 0.405 99 K N 6.259 126.637 120.400 -0.037 0.000 2.367 99 K HA 0.705 5.024 4.320 -0.001 0.000 0.263 99 K C -2.821 173.608 176.600 -0.284 0.000 1.000 99 K CA -2.134 54.034 56.287 -0.199 0.000 0.891 99 K CB 1.508 33.823 32.500 -0.308 0.000 1.117 99 K HN 0.229 nan 8.250 nan 0.000 0.443 100 P HA 0.326 nan 4.420 nan 0.000 0.294 100 P C -1.198 175.795 177.300 -0.512 0.000 1.294 100 P CA -0.380 62.517 63.100 -0.338 0.000 0.827 100 P CB 0.596 32.228 31.700 -0.113 0.000 0.992 101 F N 1.446 121.273 119.950 -0.204 0.000 2.427 101 F HA 0.293 4.819 4.527 -0.002 0.000 0.348 101 F C 0.102 175.788 175.800 -0.190 0.000 1.125 101 F CA -1.000 56.908 58.000 -0.153 0.000 0.989 101 F CB 1.135 40.062 39.000 -0.122 0.000 1.165 101 F HN -0.048 nan 8.300 nan 0.000 0.442 102 V N 3.081 123.012 119.914 0.028 0.000 2.455 102 V HA 0.294 4.413 4.120 -0.001 0.000 0.273 102 V C 0.460 176.542 176.094 -0.021 0.000 1.045 102 V CA -0.465 61.814 62.300 -0.035 0.000 0.976 102 V CB 0.775 32.566 31.823 -0.053 0.000 0.993 102 V HN 0.885 nan 8.190 nan 0.000 0.475 103 T N 1.817 116.334 114.554 -0.062 0.000 2.912 103 T HA 0.654 5.003 4.350 -0.001 0.000 0.280 103 T C -0.508 174.149 174.700 -0.071 0.000 0.989 103 T CA -0.770 61.286 62.100 -0.074 0.000 0.995 103 T CB 2.198 70.998 68.868 -0.113 0.000 1.077 103 T HN 0.736 nan 8.240 nan 0.000 0.531 104 E N 0.530 120.692 120.200 -0.065 0.000 2.246 104 E HA 0.341 4.690 4.350 -0.001 0.000 0.266 104 E C -1.188 175.382 176.600 -0.049 0.000 0.880 104 E CA -0.595 55.773 56.400 -0.052 0.000 0.762 104 E CB 1.606 31.282 29.700 -0.041 0.000 1.180 104 E HN 0.643 nan 8.360 nan 0.000 0.416 105 E N 3.015 123.190 120.200 -0.042 0.000 2.366 105 E HA 0.176 4.525 4.350 -0.001 0.000 0.266 105 E C 0.295 176.880 176.600 -0.025 0.000 1.051 105 E CA 0.150 56.531 56.400 -0.032 0.000 0.884 105 E CB 1.019 30.706 29.700 -0.022 0.000 1.006 105 E HN 0.518 nan 8.360 nan 0.000 0.417 106 L N 1.415 122.625 121.223 -0.021 0.000 2.731 106 L HA 0.261 4.600 4.340 -0.001 0.000 0.240 106 L C -0.056 176.807 176.870 -0.012 0.000 1.120 106 L CA -0.258 54.571 54.840 -0.018 0.000 0.913 106 L CB 0.209 42.256 42.059 -0.021 0.000 1.213 106 L HN 0.343 nan 8.230 nan 0.000 0.515 107 V N 0.000 119.909 119.914 -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 -0.004 0.000 1.235 107 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556