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 1tlu_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS ESHLTIHTWP EYGYAAIDLF TCGEDVDPWK AFEHLKKALK DATA SEQUENCE AKRVHVVEHE RGRYDEI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.185 176.600 -0.691 0.000 0.988 2 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 S N -1.239 113.877 115.700 -0.974 0.000 2.587 3 S HA 0.606 5.075 4.470 -0.001 0.000 0.269 3 S C 0.694 174.943 174.600 -0.585 0.000 1.154 3 S CA -0.203 57.446 58.200 -0.918 0.000 0.824 3 S CB 1.104 64.096 63.200 -0.348 0.000 1.118 3 S HN 0.310 nan 8.310 nan 0.000 0.462 4 L N 0.821 121.880 121.223 -0.272 0.000 2.079 4 L HA 0.223 4.562 4.340 -0.001 0.000 0.210 4 L C 1.421 178.336 176.870 0.074 0.000 1.081 4 L CA 1.612 56.464 54.840 0.019 0.000 0.752 4 L CB -0.795 41.324 42.059 0.099 0.000 0.896 4 L HN 0.934 nan 8.230 nan 0.000 0.433 5 G N -1.140 107.726 108.800 0.112 0.000 2.695 5 G HA2 0.595 4.554 3.960 -0.001 0.000 0.290 5 G HA3 0.595 4.554 3.960 -0.001 0.000 0.290 5 G C -1.391 173.611 174.900 0.171 0.000 1.410 5 G CA -0.698 44.550 45.100 0.247 0.000 0.844 5 G HN -0.127 nan 8.290 nan 0.000 0.478 6 R N -0.156 120.462 120.500 0.197 0.000 2.514 6 R HA 0.474 4.814 4.340 -0.001 0.000 0.301 6 R C -1.167 175.226 176.300 0.155 0.000 0.962 6 R CA -0.736 55.434 56.100 0.116 0.000 0.882 6 R CB 1.743 32.099 30.300 0.093 0.000 1.143 6 R HN 0.708 nan 8.270 nan 0.000 0.452 7 H N 4.144 123.155 119.070 -0.099 0.000 2.823 7 H HA 0.316 4.871 4.556 -0.001 0.000 0.332 7 H C -1.118 174.122 175.328 -0.147 0.000 0.980 7 H CA -0.740 55.211 56.048 -0.163 0.000 1.286 7 H CB 0.954 30.461 29.762 -0.425 0.000 1.541 7 H HN 0.312 nan 8.280 nan 0.000 0.521 8 L N 6.226 127.486 121.223 0.062 0.000 2.272 8 L HA 0.327 4.667 4.340 -0.001 0.000 0.289 8 L C -0.468 176.357 176.870 -0.076 0.000 1.032 8 L CA -1.024 53.704 54.840 -0.187 0.000 0.810 8 L CB 1.650 43.437 42.059 -0.452 0.000 1.205 8 L HN 0.383 nan 8.230 nan 0.000 0.422 9 V N 3.299 123.115 119.914 -0.164 0.000 2.318 9 V HA 0.593 4.712 4.120 -0.001 0.000 0.271 9 V C 0.386 176.486 176.094 0.010 0.000 1.030 9 V CA -0.317 61.946 62.300 -0.062 0.000 0.844 9 V CB 1.123 32.900 31.823 -0.076 0.000 1.015 9 V HN 0.855 nan 8.190 nan 0.000 0.460 10 A N 4.700 127.553 122.820 0.055 0.000 2.350 10 A HA 0.873 5.193 4.320 -0.001 0.000 0.324 10 A C -0.451 177.224 177.584 0.151 0.000 1.118 10 A CA -0.693 51.436 52.037 0.153 0.000 0.783 10 A CB 1.213 20.374 19.000 0.268 0.000 1.236 10 A HN 0.621 nan 8.150 nan 0.000 0.457 11 E N 1.696 122.030 120.200 0.224 0.000 2.113 11 E HA 0.366 4.715 4.350 -0.001 0.000 0.273 11 E C -1.588 175.023 176.600 0.018 0.000 0.924 11 E CA 0.149 56.573 56.400 0.039 0.000 0.764 11 E CB 1.285 30.967 29.700 -0.029 0.000 1.104 11 E HN 0.550 nan 8.360 nan 0.000 0.406 12 F N 2.837 122.532 119.950 -0.426 0.000 2.411 12 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 12 F C -0.241 175.400 175.800 -0.265 0.000 1.123 12 F CA -0.909 56.933 58.000 -0.264 0.000 1.044 12 F CB 0.915 39.819 39.000 -0.160 0.000 1.135 12 F HN 0.356 nan 8.300 nan 0.000 0.461 13 Y N 0.315 120.772 120.300 0.261 0.000 2.549 13 Y HA 0.274 4.823 4.550 -0.001 0.000 0.339 13 Y C 0.270 176.259 175.900 0.149 0.000 1.053 13 Y CA -1.783 56.462 58.100 0.243 0.000 1.105 13 Y CB 1.026 39.602 38.460 0.192 0.000 1.258 13 Y HN 0.576 nan 8.280 nan 0.000 0.478 14 E N -0.531 119.868 120.200 0.332 0.000 2.269 14 E HA -0.239 4.110 4.350 -0.001 0.000 0.223 14 E C -0.785 175.899 176.600 0.140 0.000 1.244 14 E CA 0.038 56.556 56.400 0.197 0.000 0.713 14 E CB -1.550 28.238 29.700 0.146 0.000 1.178 14 E HN 0.449 nan 8.360 nan 0.000 0.370 15 C N 0.503 119.896 119.300 0.154 0.000 2.470 15 C HA 0.153 4.612 4.460 -0.001 0.000 0.350 15 C C 1.164 176.201 174.990 0.079 0.000 1.341 15 C CA -0.729 58.356 59.018 0.111 0.000 2.440 15 C CB 0.573 28.397 27.740 0.141 0.000 2.295 15 C HN 0.433 nan 8.230 nan 0.000 0.645 16 D N 0.378 120.809 120.400 0.051 0.000 2.348 16 D HA 0.044 4.683 4.640 -0.001 0.000 0.259 16 D C 1.204 177.520 176.300 0.026 0.000 1.296 16 D CA 0.150 54.167 54.000 0.029 0.000 0.931 16 D CB 0.321 41.129 40.800 0.012 0.000 1.067 16 D HN 0.412 nan 8.370 nan 0.000 0.503 17 R N 2.659 123.170 120.500 0.019 0.000 2.139 17 R HA -0.201 4.138 4.340 -0.001 0.000 0.243 17 R C 1.382 177.665 176.300 -0.029 0.000 1.145 17 R CA 1.189 57.286 56.100 -0.005 0.000 0.976 17 R CB 0.120 30.396 30.300 -0.039 0.000 0.866 17 R HN 0.404 nan 8.270 nan 0.000 0.449 18 E N 0.223 120.410 120.200 -0.023 0.000 2.031 18 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 18 E C 2.045 178.641 176.600 -0.007 0.000 0.994 18 E CA 1.068 57.456 56.400 -0.020 0.000 0.800 18 E CB -0.238 29.454 29.700 -0.013 0.000 0.752 18 E HN 0.035 nan 8.360 nan 0.000 0.447 19 V N 0.881 120.793 119.914 -0.003 0.000 2.407 19 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 19 V C 2.244 178.342 176.094 0.007 0.000 1.055 19 V CA 1.381 63.679 62.300 -0.002 0.000 1.049 19 V CB -0.473 31.347 31.823 -0.005 0.000 0.662 19 V HN 0.276 nan 8.190 nan 0.000 0.455 20 L N -0.124 121.109 121.223 0.017 0.000 2.191 20 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 20 L C 1.866 178.756 176.870 0.034 0.000 1.103 20 L CA 1.602 56.461 54.840 0.031 0.000 0.769 20 L CB -0.379 41.713 42.059 0.056 0.000 0.908 20 L HN 0.378 nan 8.230 nan 0.000 0.438 21 D N -0.704 119.712 120.400 0.028 0.000 2.368 21 D HA -0.030 4.609 4.640 -0.001 0.000 0.218 21 D C 0.437 176.772 176.300 0.058 0.000 1.112 21 D CA 0.020 54.057 54.000 0.061 0.000 0.834 21 D CB 0.099 40.938 40.800 0.065 0.000 0.953 21 D HN -0.016 nan 8.370 nan 0.000 0.505 22 N N 0.860 119.578 118.700 0.030 0.000 2.678 22 N HA -0.012 4.728 4.740 -0.001 0.000 0.231 22 N C 1.097 176.608 175.510 0.003 0.000 1.038 22 N CA -0.124 52.935 53.050 0.015 0.000 0.932 22 N CB 1.125 39.610 38.487 -0.003 0.000 1.176 22 N HN -0.060 nan 8.380 nan 0.000 0.511 23 V N 3.917 123.843 119.914 0.019 0.000 2.469 23 V HA -0.305 3.814 4.120 -0.001 0.000 0.251 23 V C 2.445 178.500 176.094 -0.064 0.000 1.064 23 V CA 3.097 65.406 62.300 0.015 0.000 1.066 23 V CB -0.496 31.360 31.823 0.054 0.000 0.667 23 V HN 0.794 nan 8.190 nan 0.000 0.461 24 Q N -0.768 118.995 119.800 -0.062 0.000 2.016 24 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 24 Q C 2.162 178.080 176.000 -0.137 0.000 0.978 24 Q CA 2.094 57.837 55.803 -0.101 0.000 0.833 24 Q CB -0.999 27.702 28.738 -0.061 0.000 0.895 24 Q HN 0.651 nan 8.270 nan 0.000 0.427 25 L N 0.261 121.428 121.223 -0.093 0.000 2.017 25 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 25 L C 2.401 179.198 176.870 -0.121 0.000 1.073 25 L CA 1.626 56.412 54.840 -0.089 0.000 0.745 25 L CB -0.456 41.572 42.059 -0.052 0.000 0.894 25 L HN 0.474 nan 8.230 nan 0.000 0.432 26 I N -0.030 120.468 120.570 -0.119 0.000 2.208 26 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 26 I C 2.550 178.478 176.117 -0.314 0.000 1.097 26 I CA 1.721 62.950 61.300 -0.119 0.000 1.363 26 I CB -1.200 36.786 38.000 -0.023 0.000 1.051 26 I HN 0.543 nan 8.210 nan 0.000 0.413 27 E N 0.728 120.544 120.200 -0.640 0.000 2.051 27 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 27 E C 2.178 178.428 176.600 -0.584 0.000 0.991 27 E CA 1.308 56.940 56.400 -1.279 0.000 0.799 27 E CB 0.009 28.989 29.700 -1.200 0.000 0.748 27 E HN 0.527 nan 8.360 nan 0.000 0.449 28 Q N -0.108 119.496 119.800 -0.327 0.000 2.061 28 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 28 Q C 2.158 178.113 176.000 -0.075 0.000 0.984 28 Q CA 1.547 57.249 55.803 -0.168 0.000 0.846 28 Q CB -0.013 28.659 28.738 -0.111 0.000 0.902 28 Q HN 0.271 nan 8.270 nan 0.000 0.421 29 E N -0.094 120.085 120.200 -0.036 0.000 2.204 29 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 29 E C 1.901 178.579 176.600 0.130 0.000 0.989 29 E CA 0.744 57.212 56.400 0.114 0.000 0.824 29 E CB -0.029 29.693 29.700 0.037 0.000 0.756 29 E HN 0.376 nan 8.360 nan 0.000 0.477 30 M N 0.490 120.105 119.600 0.025 0.000 2.156 30 M HA -0.067 4.413 4.480 -0.001 0.000 0.264 30 M C 1.953 178.310 176.300 0.095 0.000 1.067 30 M CA 1.272 56.634 55.300 0.103 0.000 1.131 30 M CB -0.544 32.211 32.600 0.257 0.000 1.368 30 M HN -0.016 nan 8.290 nan 0.000 0.416 31 K N -0.452 119.966 120.400 0.029 0.000 2.155 31 K HA -0.176 4.143 4.320 -0.001 0.000 0.203 31 K C 2.011 178.626 176.600 0.025 0.000 1.052 31 K CA 0.903 57.211 56.287 0.035 0.000 0.948 31 K CB -0.073 32.422 32.500 -0.009 0.000 0.728 31 K HN 0.140 nan 8.250 nan 0.000 0.448 32 Q N 0.897 120.687 119.800 -0.017 0.000 2.167 32 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 32 Q C 1.729 177.624 176.000 -0.175 0.000 0.970 32 Q CA 1.527 57.260 55.803 -0.117 0.000 0.855 32 Q CB -0.102 28.513 28.738 -0.204 0.000 0.911 32 Q HN 0.286 nan 8.270 nan 0.000 0.438 33 A N -0.036 122.754 122.820 -0.049 0.000 1.929 33 A HA 0.061 4.381 4.320 -0.001 0.000 0.216 33 A C 2.231 179.837 177.584 0.038 0.000 1.176 33 A CA 1.482 53.538 52.037 0.032 0.000 0.628 33 A CB -0.929 18.172 19.000 0.169 0.000 0.816 33 A HN 0.459 nan 8.150 nan 0.000 0.444 34 A N -1.471 121.380 122.820 0.052 0.000 1.933 34 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 34 A C 2.108 179.713 177.584 0.036 0.000 1.175 34 A CA 1.597 53.659 52.037 0.042 0.000 0.628 34 A CB -0.743 18.290 19.000 0.054 0.000 0.814 34 A HN 0.714 nan 8.150 nan 0.000 0.444 35 Y N 0.896 121.163 120.300 -0.055 0.000 2.163 35 Y HA -0.163 4.387 4.550 -0.001 0.000 0.288 35 Y C 2.300 178.169 175.900 -0.052 0.000 1.136 35 Y CA 2.022 60.088 58.100 -0.057 0.000 1.147 35 Y CB -0.044 38.368 38.460 -0.080 0.000 0.987 35 Y HN 0.337 nan 8.280 nan 0.000 0.509 36 E N -0.109 120.080 120.200 -0.019 0.000 2.110 36 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 36 E C 2.349 178.904 176.600 -0.076 0.000 0.988 36 E CA 1.478 57.844 56.400 -0.057 0.000 0.804 36 E CB -0.636 29.065 29.700 0.002 0.000 0.745 36 E HN 0.609 nan 8.360 nan 0.000 0.458 37 S N -0.651 115.022 115.700 -0.045 0.000 2.481 37 S HA 0.070 4.539 4.470 -0.001 0.000 0.231 37 S C 1.642 176.202 174.600 -0.067 0.000 0.996 37 S CA 0.978 59.166 58.200 -0.020 0.000 0.942 37 S CB 0.102 63.303 63.200 0.003 0.000 0.768 37 S HN 0.351 nan 8.310 nan 0.000 0.520 38 G N 0.372 109.082 108.800 -0.151 0.000 2.159 38 G HA2 0.007 3.966 3.960 -0.001 0.000 0.227 38 G HA3 0.007 3.966 3.960 -0.001 0.000 0.227 38 G C 0.155 174.983 174.900 -0.120 0.000 0.986 38 G CA -0.084 44.914 45.100 -0.171 0.000 0.651 38 G HN 1.206 nan 8.290 nan 0.000 0.523 39 A N -0.144 122.621 122.820 -0.092 0.000 2.286 39 A HA 0.792 5.111 4.320 -0.001 0.000 0.286 39 A C 0.512 178.072 177.584 -0.039 0.000 1.097 39 A CA 0.677 52.679 52.037 -0.058 0.000 0.821 39 A CB 0.712 19.684 19.000 -0.047 0.000 1.076 39 A HN 0.698 nan 8.150 nan 0.000 0.490 40 T N 2.385 116.922 114.554 -0.027 0.000 2.749 40 T HA 0.428 4.777 4.350 -0.001 0.000 0.287 40 T C 0.078 174.778 174.700 -0.000 0.000 0.970 40 T CA 0.088 62.185 62.100 -0.005 0.000 0.980 40 T CB 0.173 69.036 68.868 -0.009 0.000 0.924 40 T HN 0.410 nan 8.240 nan 0.000 0.456 41 I N 3.821 124.402 120.570 0.019 0.000 2.452 41 I HA 0.077 4.247 4.170 -0.001 0.000 0.287 41 I C 1.299 177.425 176.117 0.014 0.000 1.079 41 I CA -0.190 61.122 61.300 0.021 0.000 1.387 41 I CB 1.101 39.125 38.000 0.040 0.000 1.404 41 I HN 0.471 nan 8.210 nan 0.000 0.522 42 V N 4.339 124.256 119.914 0.005 0.000 2.426 42 V HA 0.001 4.120 4.120 -0.001 0.000 0.242 42 V C 0.852 176.951 176.094 0.009 0.000 1.036 42 V CA 1.364 63.666 62.300 0.002 0.000 1.044 42 V CB 0.285 32.103 31.823 -0.009 0.000 0.688 42 V HN 0.890 nan 8.190 nan 0.000 0.462 43 T N -1.164 113.398 114.554 0.013 0.000 2.749 43 T HA 0.551 4.900 4.350 -0.001 0.000 0.310 43 T C -1.669 173.049 174.700 0.030 0.000 1.496 43 T CA 0.171 62.283 62.100 0.020 0.000 1.006 43 T CB 1.866 70.740 68.868 0.010 0.000 1.457 43 T HN 0.469 nan 8.240 nan 0.000 0.497 44 S N 0.627 116.357 115.700 0.050 0.000 2.537 44 S HA 0.733 5.202 4.470 -0.001 0.000 0.270 44 S C -1.104 173.530 174.600 0.057 0.000 1.142 44 S CA -0.684 57.561 58.200 0.076 0.000 0.870 44 S CB 1.853 65.204 63.200 0.253 0.000 1.112 44 S HN 0.874 nan 8.310 nan 0.000 0.466 45 T N 2.128 116.609 114.554 -0.121 0.000 2.991 45 T HA 0.678 5.027 4.350 -0.001 0.000 0.303 45 T C -1.930 172.401 174.700 -0.616 0.000 1.015 45 T CA -0.393 61.594 62.100 -0.189 0.000 1.007 45 T CB 0.279 69.079 68.868 -0.114 0.000 1.034 45 T HN 0.521 nan 8.240 nan 0.000 0.446 46 F N 4.420 124.070 119.950 -0.499 0.000 2.520 46 F HA 0.618 5.144 4.527 -0.001 0.000 0.322 46 F C 0.494 175.918 175.800 -0.625 0.000 1.103 46 F CA -0.892 56.808 58.000 -0.501 0.000 0.926 46 F CB 1.808 40.675 39.000 -0.221 0.000 1.154 46 F HN 0.510 nan 8.300 nan 0.000 0.453 47 H N 1.203 120.351 119.070 0.131 0.000 2.821 47 H HA 0.453 5.008 4.556 -0.001 0.000 0.373 47 H C -1.008 174.392 175.328 0.120 0.000 1.165 47 H CA -1.019 55.092 56.048 0.105 0.000 1.154 47 H CB 2.430 32.237 29.762 0.075 0.000 1.765 47 H HN 0.523 nan 8.280 nan 0.000 0.549 48 R N 1.662 122.298 120.500 0.226 0.000 2.346 48 R HA 0.337 4.677 4.340 -0.001 0.000 0.311 48 R C -1.288 175.124 176.300 0.186 0.000 0.983 48 R CA -0.585 55.617 56.100 0.170 0.000 0.880 48 R CB 0.932 31.296 30.300 0.106 0.000 1.100 48 R HN 0.413 nan 8.270 nan 0.000 0.453 49 F N 5.077 125.032 119.950 0.009 0.000 2.421 49 F HA 0.382 4.909 4.527 -0.001 0.000 0.337 49 F C -1.031 174.748 175.800 -0.034 0.000 1.105 49 F CA -0.919 57.066 58.000 -0.027 0.000 1.049 49 F CB 0.997 39.951 39.000 -0.077 0.000 1.139 49 F HN 0.321 nan 8.300 nan 0.000 0.479 50 L N 6.460 127.471 121.223 -0.353 0.000 2.331 50 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 50 L C -1.541 175.177 176.870 -0.254 0.000 1.022 50 L CA -1.567 53.123 54.840 -0.250 0.000 0.812 50 L CB 0.059 41.968 42.059 -0.250 0.000 1.257 50 L HN 0.426 nan 8.230 nan 0.000 0.435 51 P HA -0.050 nan 4.420 nan 0.000 0.219 51 P C -0.552 176.450 177.300 -0.498 0.000 1.150 51 P CA 1.318 64.171 63.100 -0.412 0.000 0.814 51 P CB 0.231 31.611 31.700 -0.532 0.000 0.787 52 Y N -0.994 119.346 120.300 0.068 0.000 2.553 52 Y HA 0.585 5.135 4.550 -0.001 0.000 0.347 52 Y C 0.639 176.592 175.900 0.089 0.000 1.019 52 Y CA -0.529 57.609 58.100 0.063 0.000 1.032 52 Y CB 2.007 40.490 38.460 0.038 0.000 1.284 52 Y HN 0.174 nan 8.280 nan 0.000 0.466 53 G N 0.168 109.106 108.800 0.231 0.000 2.528 53 G HA2 0.318 4.277 3.960 -0.001 0.000 0.681 53 G HA3 0.318 4.277 3.960 -0.001 0.000 0.681 53 G C -2.434 172.518 174.900 0.087 0.000 1.340 53 G CA -0.956 44.187 45.100 0.071 0.000 0.855 53 G HN 0.627 nan 8.290 nan 0.000 0.649 54 V N 0.581 120.501 119.914 0.011 0.000 2.876 54 V HA 0.896 5.016 4.120 -0.001 0.000 0.312 54 V C 0.166 176.263 176.094 0.005 0.000 1.085 54 V CA -0.700 61.635 62.300 0.058 0.000 0.945 54 V CB 2.328 34.197 31.823 0.076 0.000 1.017 54 V HN 1.174 nan 8.190 nan 0.000 0.428 55 S N 1.306 117.036 115.700 0.049 0.000 2.571 55 S HA 0.882 5.351 4.470 -0.001 0.000 0.284 55 S C -0.132 174.350 174.600 -0.197 0.000 1.128 55 S CA -0.387 57.806 58.200 -0.012 0.000 0.970 55 S CB 1.889 65.203 63.200 0.189 0.000 1.039 55 S HN 1.274 nan 8.310 nan 0.000 0.485 56 G N 0.600 109.091 108.800 -0.514 0.000 2.718 56 G HA2 0.661 4.621 3.960 -0.001 0.000 0.295 56 G HA3 0.661 4.621 3.960 -0.001 0.000 0.295 56 G C -1.996 172.306 174.900 -0.997 0.000 1.421 56 G CA -0.562 43.791 45.100 -1.245 0.000 0.902 56 G HN 0.735 nan 8.290 nan 0.000 0.501 57 V N 0.969 120.311 119.914 -0.954 0.000 2.709 57 V HA 0.738 4.858 4.120 -0.001 0.000 0.308 57 V C -1.145 174.757 176.094 -0.320 0.000 1.062 57 V CA -0.633 61.391 62.300 -0.460 0.000 0.901 57 V CB 2.007 33.664 31.823 -0.277 0.000 1.003 57 V HN 0.701 nan 8.190 nan 0.000 0.425 58 V N 7.230 127.080 119.914 -0.107 0.000 2.334 58 V HA 0.403 4.522 4.120 -0.001 0.000 0.281 58 V C -0.046 176.055 176.094 0.013 0.000 1.016 58 V CA -0.595 61.712 62.300 0.010 0.000 0.832 58 V CB 1.614 33.493 31.823 0.094 0.000 0.999 58 V HN 0.688 nan 8.190 nan 0.000 0.439 59 V N 7.278 127.191 119.914 -0.002 0.000 2.455 59 V HA 0.376 4.496 4.120 -0.001 0.000 0.273 59 V C 0.329 176.416 176.094 -0.012 0.000 1.045 59 V CA 0.094 62.392 62.300 -0.004 0.000 0.976 59 V CB 0.679 32.491 31.823 -0.018 0.000 0.993 59 V HN 0.789 nan 8.190 nan 0.000 0.475 60 I N 1.521 122.069 120.570 -0.037 0.000 3.436 60 I HA 0.617 4.786 4.170 -0.001 0.000 0.296 60 I C 0.536 176.605 176.117 -0.080 0.000 1.143 60 I CA -0.885 60.383 61.300 -0.054 0.000 1.009 60 I CB 1.705 39.663 38.000 -0.069 0.000 1.301 60 I HN 0.406 nan 8.210 nan 0.000 0.503 61 S N 1.251 116.905 115.700 -0.077 0.000 2.589 61 S HA 0.036 4.505 4.470 -0.001 0.000 0.306 61 S C 0.576 175.100 174.600 -0.127 0.000 1.221 61 S CA 0.693 58.846 58.200 -0.080 0.000 1.159 61 S CB -1.230 61.934 63.200 -0.059 0.000 0.990 61 S HN 0.850 nan 8.310 nan 0.000 0.514 62 E N 1.444 121.570 120.200 -0.124 0.000 3.799 62 E HA -0.226 4.123 4.350 -0.001 0.000 0.320 62 E C 0.234 176.638 176.600 -0.328 0.000 0.760 62 E CA 1.064 57.366 56.400 -0.164 0.000 1.153 62 E CB -2.254 27.365 29.700 -0.134 0.000 1.589 62 E HN 0.804 nan 8.360 nan 0.000 0.448 63 S N -0.618 114.853 115.700 -0.382 0.000 3.121 63 S HA 0.699 5.168 4.470 -0.001 0.000 0.324 63 S C -0.578 173.839 174.600 -0.304 0.000 1.192 63 S CA -0.487 57.306 58.200 -0.677 0.000 0.937 63 S CB 2.326 64.783 63.200 -1.238 0.000 1.336 63 S HN 0.387 nan 8.310 nan 0.000 0.664 64 H N -1.024 117.843 119.070 -0.339 0.000 2.967 64 H HA 0.644 5.199 4.556 -0.001 0.000 0.318 64 H C -2.116 173.158 175.328 -0.090 0.000 1.375 64 H CA -1.210 54.745 56.048 -0.156 0.000 1.132 64 H CB 0.658 30.356 29.762 -0.108 0.000 1.848 64 H HN 0.635 nan 8.280 nan 0.000 0.524 65 L N 2.103 123.386 121.223 0.100 0.000 2.406 65 L HA 0.470 4.809 4.340 -0.001 0.000 0.272 65 L C -0.333 176.581 176.870 0.074 0.000 0.980 65 L CA -0.619 54.256 54.840 0.057 0.000 0.831 65 L CB 2.089 44.165 42.059 0.028 0.000 1.253 65 L HN 0.927 nan 8.230 nan 0.000 0.406 66 T N 0.783 115.375 114.554 0.063 0.000 2.916 66 T HA 0.827 5.176 4.350 -0.001 0.000 0.292 66 T C -0.700 173.877 174.700 -0.205 0.000 1.055 66 T CA -0.788 61.255 62.100 -0.095 0.000 1.009 66 T CB 2.803 71.662 68.868 -0.015 0.000 1.118 66 T HN 0.535 nan 8.240 nan 0.000 0.497 67 I N 0.781 121.081 120.570 -0.449 0.000 2.775 67 I HA 0.460 4.629 4.170 -0.001 0.000 0.295 67 I C -1.811 173.890 176.117 -0.693 0.000 1.287 67 I CA -0.742 60.314 61.300 -0.407 0.000 1.029 67 I CB 1.841 39.719 38.000 -0.204 0.000 1.282 67 I HN 0.834 nan 8.210 nan 0.000 0.426 68 H N 4.919 123.956 119.070 -0.056 0.000 3.018 68 H HA 0.369 4.925 4.556 -0.001 0.000 0.334 68 H C -0.839 174.440 175.328 -0.082 0.000 0.983 68 H CA -0.521 55.458 56.048 -0.115 0.000 1.363 68 H CB 2.040 31.775 29.762 -0.045 0.000 1.668 68 H HN 0.629 nan 8.280 nan 0.000 0.513 69 T N -0.190 114.298 114.554 -0.110 0.000 2.925 69 T HA 0.389 4.738 4.350 -0.001 0.000 0.285 69 T C -0.289 174.376 174.700 -0.059 0.000 1.021 69 T CA -0.786 61.332 62.100 0.030 0.000 1.042 69 T CB 1.647 70.530 68.868 0.025 0.000 1.037 69 T HN 0.528 nan 8.240 nan 0.000 0.481 70 W N 2.629 124.043 121.300 0.191 0.000 2.433 70 W HA 0.292 4.951 4.660 -0.001 0.000 0.288 70 W C -2.527 174.089 176.519 0.162 0.000 0.986 70 W CA -2.198 55.297 57.345 0.250 0.000 1.680 70 W CB 1.555 31.313 29.460 0.497 0.000 1.615 70 W HN 0.641 nan 8.180 nan 0.000 0.416 71 P HA -0.285 nan 4.420 nan 0.000 0.217 71 P C 1.778 179.054 177.300 -0.040 0.000 1.151 71 P CA 2.176 65.300 63.100 0.041 0.000 0.849 71 P CB 0.192 31.841 31.700 -0.085 0.000 0.787 72 E N -1.093 119.043 120.200 -0.106 0.000 2.331 72 E HA -0.203 4.147 4.350 -0.001 0.000 0.199 72 E C 0.595 177.018 176.600 -0.295 0.000 1.008 72 E CA 1.516 57.746 56.400 -0.284 0.000 0.843 72 E CB -0.882 28.575 29.700 -0.406 0.000 0.761 72 E HN 0.391 nan 8.360 nan 0.000 0.507 73 Y N -0.491 119.942 120.300 0.221 0.000 2.527 73 Y HA 0.425 4.974 4.550 -0.001 0.000 0.247 73 Y C 1.552 177.593 175.900 0.234 0.000 1.138 73 Y CA -0.333 57.889 58.100 0.204 0.000 1.228 73 Y CB 0.870 39.452 38.460 0.202 0.000 1.252 73 Y HN 0.136 nan 8.280 nan 0.000 0.531 74 G N 0.566 109.562 108.800 0.326 0.000 2.225 74 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.267 74 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.267 74 G C -0.242 174.876 174.900 0.363 0.000 1.024 74 G CA 0.604 45.866 45.100 0.270 0.000 0.784 74 G HN 0.470 nan 8.290 nan 0.000 0.507 75 Y N 0.327 120.822 120.300 0.325 0.000 2.446 75 Y HA 0.700 5.249 4.550 -0.001 0.000 0.338 75 Y C -0.085 176.013 175.900 0.330 0.000 1.055 75 Y CA -0.814 57.462 58.100 0.294 0.000 1.101 75 Y CB 1.891 40.503 38.460 0.253 0.000 1.221 75 Y HN 0.809 nan 8.280 nan 0.000 0.460 76 A N 3.602 125.942 122.820 -0.801 0.000 2.427 76 A HA 0.805 5.125 4.320 -0.001 0.000 0.298 76 A C -1.640 175.408 177.584 -0.892 0.000 1.036 76 A CA -0.393 51.292 52.037 -0.587 0.000 0.701 76 A CB 0.702 19.555 19.000 -0.244 0.000 1.250 76 A HN 1.244 nan 8.150 nan 0.000 0.412 77 A N 2.884 125.458 122.820 -0.411 0.000 2.253 77 A HA 0.708 5.028 4.320 -0.001 0.000 0.316 77 A C -0.419 177.112 177.584 -0.088 0.000 1.327 77 A CA -0.183 51.789 52.037 -0.107 0.000 0.917 77 A CB -0.231 18.953 19.000 0.307 0.000 1.162 77 A HN 0.727 nan 8.150 nan 0.000 0.535 78 I N 1.764 122.231 120.570 -0.171 0.000 2.530 78 I HA 0.398 4.567 4.170 -0.001 0.000 0.297 78 I C -1.096 175.002 176.117 -0.032 0.000 1.011 78 I CA -0.630 60.553 61.300 -0.195 0.000 1.107 78 I CB 2.439 40.147 38.000 -0.488 0.000 1.285 78 I HN 0.561 nan 8.210 nan 0.000 0.436 79 D N 6.092 126.507 120.400 0.026 0.000 2.696 79 D HA 0.523 5.162 4.640 -0.001 0.000 0.251 79 D C -1.032 175.306 176.300 0.063 0.000 1.188 79 D CA -0.202 53.884 54.000 0.143 0.000 0.876 79 D CB 2.038 43.016 40.800 0.296 0.000 1.334 79 D HN 0.255 nan 8.370 nan 0.000 0.540 80 L N 2.947 124.207 121.223 0.061 0.000 2.384 80 L HA 0.426 4.766 4.340 -0.001 0.000 0.261 80 L C -1.118 175.758 176.870 0.011 0.000 1.024 80 L CA -0.865 53.967 54.840 -0.014 0.000 0.899 80 L CB 0.644 42.672 42.059 -0.052 0.000 1.243 80 L HN 0.273 nan 8.230 nan 0.000 0.449 81 F N 3.487 123.207 119.950 -0.384 0.000 2.361 81 F HA 0.640 5.166 4.527 -0.001 0.000 0.364 81 F C 0.182 175.801 175.800 -0.302 0.000 1.117 81 F CA -0.981 56.730 58.000 -0.482 0.000 1.071 81 F CB 1.227 39.618 39.000 -1.016 0.000 1.188 81 F HN 0.418 nan 8.300 nan 0.000 0.464 82 T N 2.679 117.316 114.554 0.139 0.000 2.908 82 T HA 0.691 5.041 4.350 -0.001 0.000 0.290 82 T C -1.018 173.680 174.700 -0.003 0.000 1.034 82 T CA -0.699 61.367 62.100 -0.057 0.000 1.010 82 T CB 1.282 70.141 68.868 -0.016 0.000 1.068 82 T HN 0.617 nan 8.240 nan 0.000 0.481 83 C N 1.453 120.702 119.300 -0.086 0.000 2.408 83 C HA 0.998 5.457 4.460 -0.001 0.000 0.321 83 C C 0.872 175.863 174.990 0.001 0.000 1.245 83 C CA 0.380 59.383 59.018 -0.023 0.000 1.523 83 C CB 0.182 27.873 27.740 -0.082 0.000 2.178 83 C HN 1.594 nan 8.230 nan 0.000 0.488 84 G N 2.063 110.887 108.800 0.039 0.000 2.784 84 G HA2 0.325 4.285 3.960 -0.001 0.000 0.686 84 G HA3 0.325 4.285 3.960 -0.001 0.000 0.686 84 G C 0.096 175.023 174.900 0.046 0.000 1.156 84 G CA 0.398 45.525 45.100 0.044 0.000 0.757 84 G HN 1.094 nan 8.290 nan 0.000 0.642 85 E N 0.685 120.918 120.200 0.054 0.000 2.153 85 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 85 E C 2.100 178.722 176.600 0.038 0.000 0.988 85 E CA 2.061 58.492 56.400 0.052 0.000 0.811 85 E CB -0.480 29.253 29.700 0.054 0.000 0.746 85 E HN 1.085 nan 8.360 nan 0.000 0.466 86 D N -0.398 120.016 120.400 0.024 0.000 2.371 86 D HA -0.022 4.618 4.640 -0.001 0.000 0.221 86 D C 0.273 176.574 176.300 0.001 0.000 0.986 86 D CA 0.514 54.519 54.000 0.009 0.000 0.899 86 D CB -0.015 40.784 40.800 -0.001 0.000 0.902 86 D HN 0.308 nan 8.370 nan 0.000 0.530 87 V N 1.217 121.137 119.914 0.009 0.000 2.378 87 V HA 0.199 4.319 4.120 -0.001 0.000 0.288 87 V C -0.869 175.245 176.094 0.034 0.000 1.016 87 V CA -0.951 61.350 62.300 0.003 0.000 0.840 87 V CB 1.628 33.441 31.823 -0.016 0.000 0.994 87 V HN -0.065 nan 8.190 nan 0.000 0.431 88 D N 7.254 127.684 120.400 0.049 0.000 2.392 88 D HA 0.415 5.055 4.640 -0.001 0.000 0.228 88 D C -1.233 175.127 176.300 0.099 0.000 1.074 88 D CA -2.092 51.971 54.000 0.106 0.000 0.838 88 D CB 2.383 43.265 40.800 0.138 0.000 1.067 88 D HN 0.230 nan 8.370 nan 0.000 0.511 89 P HA -0.099 nan 4.420 nan 0.000 0.222 89 P C 1.036 178.311 177.300 -0.041 0.000 1.147 89 P CA 0.755 63.827 63.100 -0.048 0.000 0.790 89 P CB 0.081 31.688 31.700 -0.156 0.000 0.780 90 W N 0.890 122.258 121.300 0.114 0.000 2.465 90 W HA -0.002 4.658 4.660 0.000 0.000 0.268 90 W C 2.314 178.979 176.519 0.242 0.000 1.242 90 W CA 0.431 57.880 57.345 0.174 0.000 1.248 90 W CB -0.442 29.069 29.460 0.085 0.000 1.118 90 W HN -0.114 nan 8.180 nan 0.000 0.587 91 K N -0.012 120.587 120.400 0.330 0.000 2.155 91 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 91 K C 2.096 178.828 176.600 0.219 0.000 1.052 91 K CA 1.308 57.739 56.287 0.239 0.000 0.948 91 K CB -0.858 31.725 32.500 0.138 0.000 0.728 91 K HN 0.177 nan 8.250 nan 0.000 0.448 92 A N 0.956 123.888 122.820 0.186 0.000 1.897 92 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 92 A C 2.059 179.773 177.584 0.218 0.000 1.181 92 A CA 0.964 53.099 52.037 0.163 0.000 0.620 92 A CB -0.662 18.394 19.000 0.093 0.000 0.821 92 A HN 0.302 nan 8.150 nan 0.000 0.443 93 F N 1.070 121.087 119.950 0.111 0.000 2.095 93 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 93 F C 2.060 178.019 175.800 0.265 0.000 1.104 93 F CA 2.380 60.487 58.000 0.179 0.000 1.232 93 F CB -0.384 38.696 39.000 0.133 0.000 0.987 93 F HN 0.274 nan 8.300 nan 0.000 0.475 94 E N -0.391 119.886 120.200 0.129 0.000 2.058 94 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 94 E C 2.157 178.745 176.600 -0.019 0.000 0.997 94 E CA 1.882 58.277 56.400 -0.007 0.000 0.801 94 E CB -0.546 29.277 29.700 0.205 0.000 0.746 94 E HN 0.677 nan 8.360 nan 0.000 0.450 95 H N -0.472 118.601 119.070 0.005 0.000 2.353 95 H HA 0.006 4.561 4.556 -0.001 0.000 0.300 95 H C 1.876 177.202 175.328 -0.004 0.000 1.090 95 H CA 1.740 57.795 56.048 0.011 0.000 1.327 95 H CB -0.168 29.620 29.762 0.043 0.000 1.383 95 H HN 0.147 nan 8.280 nan 0.000 0.508 96 L N 0.133 121.350 121.223 -0.009 0.000 2.093 96 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 96 L C 2.686 179.598 176.870 0.070 0.000 1.085 96 L CA 1.233 56.069 54.840 -0.007 0.000 0.755 96 L CB -0.446 41.634 42.059 0.036 0.000 0.904 96 L HN 0.226 nan 8.230 nan 0.000 0.435 97 K N 1.356 121.717 120.400 -0.064 0.000 2.063 97 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 97 K C 2.302 178.790 176.600 -0.186 0.000 1.048 97 K CA 2.233 58.360 56.287 -0.267 0.000 0.928 97 K CB -0.076 32.020 32.500 -0.674 0.000 0.713 97 K HN 0.250 nan 8.250 nan 0.000 0.442 98 K N 0.486 120.779 120.400 -0.179 0.000 2.025 98 K HA 0.041 4.360 4.320 -0.001 0.000 0.207 98 K C 2.319 178.830 176.600 -0.147 0.000 1.049 98 K CA 1.583 57.782 56.287 -0.145 0.000 0.933 98 K CB -1.133 31.290 32.500 -0.128 0.000 0.714 98 K HN 0.386 nan 8.250 nan 0.000 0.438 99 A N 0.426 123.111 122.820 -0.224 0.000 1.902 99 A HA 0.075 4.394 4.320 -0.001 0.000 0.217 99 A C 2.226 179.762 177.584 -0.081 0.000 1.181 99 A CA 1.697 53.616 52.037 -0.197 0.000 0.623 99 A CB -0.205 18.612 19.000 -0.305 0.000 0.818 99 A HN 0.364 nan 8.150 nan 0.000 0.443 100 L N -1.273 119.937 121.223 -0.022 0.000 2.558 100 L HA 0.141 4.480 4.340 -0.001 0.000 0.225 100 L C 0.588 177.473 176.870 0.025 0.000 1.128 100 L CA 0.758 55.622 54.840 0.040 0.000 0.868 100 L CB -0.441 41.713 42.059 0.158 0.000 1.006 100 L HN 0.397 nan 8.230 nan 0.000 0.454 101 K N -0.643 119.744 120.400 -0.022 0.000 3.071 101 K HA -0.198 4.121 4.320 -0.001 0.000 0.265 101 K C 0.452 177.034 176.600 -0.030 0.000 1.060 101 K CA 0.433 56.700 56.287 -0.033 0.000 0.767 101 K CB -1.984 30.508 32.500 -0.014 0.000 1.241 101 K HN 0.320 nan 8.250 nan 0.000 0.486 102 A N 1.122 123.895 122.820 -0.078 0.000 2.511 102 A HA 0.081 4.401 4.320 -0.001 0.000 0.242 102 A C 1.020 178.555 177.584 -0.082 0.000 1.069 102 A CA 0.180 52.156 52.037 -0.101 0.000 0.763 102 A CB 0.318 19.088 19.000 -0.383 0.000 1.001 102 A HN 0.392 nan 8.150 nan 0.000 0.498 103 K N 0.378 120.779 120.400 0.001 0.000 2.352 103 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 103 K C 0.716 177.340 176.600 0.040 0.000 1.038 103 K CA 0.467 56.764 56.287 0.017 0.000 1.023 103 K CB 0.410 32.935 32.500 0.041 0.000 0.840 103 K HN 0.664 nan 8.250 nan 0.000 0.519 104 R N 0.979 121.530 120.500 0.086 0.000 2.584 104 R HA 0.292 4.631 4.340 -0.001 0.000 0.276 104 R C -1.772 174.659 176.300 0.218 0.000 1.046 104 R CA -0.536 55.663 56.100 0.165 0.000 0.906 104 R CB 1.993 32.424 30.300 0.217 0.000 1.215 104 R HN -0.052 nan 8.270 nan 0.000 0.449 105 V N -0.034 120.000 119.914 0.200 0.000 3.049 105 V HA 0.633 4.753 4.120 -0.001 0.000 0.309 105 V C -1.416 174.866 176.094 0.315 0.000 1.148 105 V CA -0.785 61.634 62.300 0.198 0.000 0.990 105 V CB 2.155 34.012 31.823 0.058 0.000 1.039 105 V HN 0.878 nan 8.190 nan 0.000 0.430 106 H N 1.892 121.108 119.070 0.244 0.000 2.782 106 H HA 0.814 5.369 4.556 -0.001 0.000 0.347 106 H C -2.069 173.352 175.328 0.155 0.000 1.038 106 H CA -0.301 55.869 56.048 0.203 0.000 1.255 106 H CB 2.187 32.099 29.762 0.250 0.000 1.623 106 H HN 0.731 nan 8.280 nan 0.000 0.525 107 V N 5.579 125.384 119.914 -0.181 0.000 2.638 107 V HA 0.283 4.402 4.120 -0.001 0.000 0.306 107 V C -0.391 175.606 176.094 -0.162 0.000 1.052 107 V CA -0.892 61.357 62.300 -0.084 0.000 0.885 107 V CB 1.935 33.690 31.823 -0.113 0.000 0.999 107 V HN 0.504 nan 8.190 nan 0.000 0.424 108 V N 3.900 123.737 119.914 -0.127 0.000 2.495 108 V HA 0.620 4.740 4.120 -0.001 0.000 0.298 108 V C -0.343 175.552 176.094 -0.332 0.000 1.031 108 V CA -0.219 61.952 62.300 -0.216 0.000 0.871 108 V CB 1.718 33.404 31.823 -0.229 0.000 0.988 108 V HN 1.060 nan 8.190 nan 0.000 0.432 109 E N 5.889 125.928 120.200 -0.267 0.000 2.134 109 E HA 0.404 4.753 4.350 -0.001 0.000 0.278 109 E C -1.123 175.305 176.600 -0.287 0.000 0.959 109 E CA -0.637 55.635 56.400 -0.213 0.000 0.783 109 E CB 0.647 30.365 29.700 0.030 0.000 1.095 109 E HN 0.851 nan 8.360 nan 0.000 0.399 110 H N 3.086 122.077 119.070 -0.132 0.000 2.499 110 H HA 0.263 4.819 4.556 -0.001 0.000 0.340 110 H C -0.560 174.706 175.328 -0.103 0.000 1.148 110 H CA -0.519 55.446 56.048 -0.138 0.000 1.215 110 H CB 1.449 31.069 29.762 -0.237 0.000 1.529 110 H HN 0.572 nan 8.280 nan 0.000 0.510 111 E N 2.789 123.020 120.200 0.051 0.000 2.146 111 E HA 0.226 4.575 4.350 -0.001 0.000 0.282 111 E C -0.084 176.483 176.600 -0.055 0.000 0.989 111 E CA -0.855 55.537 56.400 -0.014 0.000 0.799 111 E CB 1.158 30.840 29.700 -0.030 0.000 1.088 111 E HN 0.173 nan 8.360 nan 0.000 0.397 112 R N 1.213 121.659 120.500 -0.091 0.000 2.346 112 R HA 0.353 4.693 4.340 -0.001 0.000 0.311 112 R C 0.429 176.707 176.300 -0.037 0.000 0.983 112 R CA -0.741 55.290 56.100 -0.116 0.000 0.880 112 R CB 1.121 31.236 30.300 -0.309 0.000 1.100 112 R HN 0.858 nan 8.270 nan 0.000 0.453 113 G N 3.210 111.994 108.800 -0.026 0.000 2.353 113 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.294 113 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.294 113 G C -0.019 174.833 174.900 -0.080 0.000 1.077 113 G CA -0.158 44.937 45.100 -0.008 0.000 1.098 113 G HN 0.536 nan 8.290 nan 0.000 0.511 114 R N -0.590 119.863 120.500 -0.079 0.000 2.522 114 R HA 0.168 4.507 4.340 -0.001 0.000 0.284 114 R C 1.312 177.602 176.300 -0.017 0.000 1.032 114 R CA -0.242 55.788 56.100 -0.115 0.000 1.049 114 R CB 0.253 30.525 30.300 -0.047 0.000 0.956 114 R HN 0.396 nan 8.270 nan 0.000 0.422 115 Y N 1.601 121.918 120.300 0.028 0.000 2.193 115 Y HA -0.259 4.290 4.550 -0.001 0.000 0.285 115 Y C 1.980 177.891 175.900 0.019 0.000 1.166 115 Y CA 1.733 59.847 58.100 0.024 0.000 1.181 115 Y CB -0.434 38.040 38.460 0.023 0.000 0.976 115 Y HN 0.665 nan 8.280 nan 0.000 0.520 116 D N -0.918 119.582 120.400 0.168 0.000 2.371 116 D HA -0.101 4.539 4.640 -0.001 0.000 0.221 116 D C 1.351 177.692 176.300 0.069 0.000 0.986 116 D CA 0.787 54.846 54.000 0.099 0.000 0.899 116 D CB -0.201 40.643 40.800 0.073 0.000 0.902 116 D HN 0.284 nan 8.370 nan 0.000 0.530 117 E N 0.279 120.518 120.200 0.066 0.000 2.201 117 E HA 0.167 4.517 4.350 -0.001 0.000 0.193 117 E C 1.531 178.162 176.600 0.051 0.000 0.957 117 E CA -0.034 56.393 56.400 0.045 0.000 0.858 117 E CB 0.583 30.299 29.700 0.027 0.000 0.816 117 E HN 0.547 nan 8.360 nan 0.000 0.475 118 I N 0.000 120.615 120.570 0.074 0.000 2.984 118 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 118 I CA 0.000 61.345 61.300 0.074 0.000 1.566 118 I CB 0.000 38.059 38.000 0.098 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494