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 2qaz_1_B DATA FIRST_RESID 6 DATA SEQUENCE PPEDLMQYEA MAQDALRGVV KAALKKAAAP GGLPEPHHLY ITFKTKAAGV DATA SEQUENCE SGPQDLLSKY PDEMTIVLQH QYWDLAPGET FFSVTLKFGG QPKRLSVPYA DATA SEQUENCE ALTRFYDPSV QFALQFSA 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.310 177.300 0.017 0.000 1.155 6 P CA 0.000 63.111 63.100 0.018 0.000 0.800 6 P CB 0.000 31.715 31.700 0.026 0.000 0.726 7 P HA -0.062 nan 4.420 nan 0.000 0.229 7 P C -0.136 177.172 177.300 0.012 0.000 1.150 7 P CA 1.172 64.279 63.100 0.011 0.000 0.765 7 P CB 0.907 32.612 31.700 0.008 0.000 0.783 8 E N -0.385 119.824 120.200 0.016 0.000 2.378 8 E HA 0.259 4.608 4.350 -0.002 0.000 0.283 8 E C -2.007 174.607 176.600 0.024 0.000 0.979 8 E CA -0.656 55.754 56.400 0.016 0.000 0.795 8 E CB 1.078 30.783 29.700 0.008 0.000 1.221 8 E HN -0.259 nan 8.360 nan 0.000 0.428 9 D N 4.593 125.009 120.400 0.027 0.000 2.454 9 D HA 0.207 4.846 4.640 -0.002 0.000 0.225 9 D C 0.554 176.850 176.300 -0.008 0.000 1.081 9 D CA -0.281 53.743 54.000 0.040 0.000 0.864 9 D CB 0.725 41.572 40.800 0.079 0.000 1.040 9 D HN 0.595 nan 8.370 nan 0.000 0.517 10 L N 2.486 123.699 121.223 -0.017 0.000 2.465 10 L HA -0.042 4.297 4.340 -0.002 0.000 0.224 10 L C 1.950 178.756 176.870 -0.107 0.000 1.145 10 L CA 0.468 55.281 54.840 -0.045 0.000 0.834 10 L CB -0.218 41.825 42.059 -0.027 0.000 0.944 10 L HN 0.448 nan 8.230 nan 0.000 0.451 11 M N -0.818 118.666 119.600 -0.194 0.000 2.514 11 M HA 0.001 4.480 4.480 -0.002 0.000 0.258 11 M C 0.686 176.724 176.300 -0.436 0.000 1.119 11 M CA 0.619 55.669 55.300 -0.416 0.000 1.111 11 M CB -0.252 31.834 32.600 -0.857 0.000 1.390 11 M HN 0.275 nan 8.290 nan 0.000 0.475 12 Q N -0.916 118.731 119.800 -0.255 0.000 2.463 12 Q HA -0.250 4.089 4.340 -0.002 0.000 0.299 12 Q C 0.240 176.168 176.000 -0.119 0.000 1.353 12 Q CA 0.387 56.111 55.803 -0.132 0.000 0.828 12 Q CB -2.724 25.958 28.738 -0.093 0.000 1.157 12 Q HN 0.497 nan 8.270 nan 0.000 0.436 13 Y N 0.467 120.775 120.300 0.014 0.000 2.241 13 Y HA -0.270 4.279 4.550 -0.002 0.000 0.286 13 Y C 2.324 178.236 175.900 0.019 0.000 1.166 13 Y CA 1.440 59.549 58.100 0.016 0.000 1.203 13 Y CB 0.136 38.604 38.460 0.013 0.000 0.977 13 Y HN 0.275 nan 8.280 nan 0.000 0.529 14 E N 0.021 120.313 120.200 0.154 0.000 2.077 14 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 14 E C 2.393 179.039 176.600 0.077 0.000 0.989 14 E CA 1.107 57.565 56.400 0.097 0.000 0.800 14 E CB -0.718 29.020 29.700 0.064 0.000 0.746 14 E HN 0.487 nan 8.360 nan 0.000 0.452 15 A N 1.116 123.970 122.820 0.057 0.000 1.873 15 A HA -0.126 4.192 4.320 -0.002 0.000 0.215 15 A C 2.321 179.944 177.584 0.065 0.000 1.186 15 A CA 1.674 53.741 52.037 0.051 0.000 0.616 15 A CB -0.535 18.480 19.000 0.025 0.000 0.823 15 A HN 0.173 nan 8.150 nan 0.000 0.442 16 M N -0.464 119.169 119.600 0.055 0.000 2.213 16 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 16 M C 2.458 178.817 176.300 0.099 0.000 1.062 16 M CA 1.295 56.634 55.300 0.065 0.000 1.105 16 M CB -0.389 32.242 32.600 0.052 0.000 1.385 16 M HN 0.491 nan 8.290 nan 0.000 0.417 17 A N -0.144 122.747 122.820 0.119 0.000 1.873 17 A HA -0.211 4.108 4.320 -0.002 0.000 0.215 17 A C 2.029 179.683 177.584 0.117 0.000 1.186 17 A CA 1.628 53.733 52.037 0.113 0.000 0.616 17 A CB -0.786 18.278 19.000 0.107 0.000 0.823 17 A HN 0.537 nan 8.150 nan 0.000 0.442 18 Q N -0.521 119.348 119.800 0.116 0.000 2.061 18 Q HA -0.294 4.045 4.340 -0.002 0.000 0.204 18 Q C 1.762 177.918 176.000 0.260 0.000 0.984 18 Q CA 2.232 58.125 55.803 0.150 0.000 0.846 18 Q CB -0.249 28.554 28.738 0.109 0.000 0.902 18 Q HN 0.695 nan 8.270 nan 0.000 0.421 19 D N -0.806 119.705 120.400 0.186 0.000 2.144 19 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 19 D C 1.642 178.003 176.300 0.102 0.000 0.978 19 D CA 1.309 55.402 54.000 0.154 0.000 0.833 19 D CB -0.073 40.782 40.800 0.091 0.000 0.961 19 D HN 0.386 nan 8.370 nan 0.000 0.470 20 A N -0.054 122.823 122.820 0.096 0.000 2.015 20 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 20 A C 2.181 179.803 177.584 0.064 0.000 1.163 20 A CA 0.623 52.694 52.037 0.057 0.000 0.646 20 A CB -0.680 18.355 19.000 0.058 0.000 0.806 20 A HN 0.366 nan 8.150 nan 0.000 0.448 21 L N -0.954 120.361 121.223 0.153 0.000 2.456 21 L HA -0.110 4.229 4.340 -0.002 0.000 0.224 21 L C 2.501 179.487 176.870 0.194 0.000 1.148 21 L CA 0.512 55.476 54.840 0.206 0.000 0.825 21 L CB -0.368 41.863 42.059 0.286 0.000 0.937 21 L HN 0.372 nan 8.230 nan 0.000 0.450 22 R N -0.033 120.482 120.500 0.025 0.000 2.159 22 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 22 R C 2.266 178.407 176.300 -0.265 0.000 1.131 22 R CA 1.123 57.020 56.100 -0.339 0.000 0.982 22 R CB -0.544 29.512 30.300 -0.406 0.000 0.868 22 R HN 0.416 nan 8.270 nan 0.000 0.453 23 G N -0.047 108.636 108.800 -0.196 0.000 2.559 23 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.216 23 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.216 23 G C 1.324 176.086 174.900 -0.230 0.000 1.126 23 G CA 0.209 45.155 45.100 -0.257 0.000 0.778 23 G HN 0.126 nan 8.290 nan 0.000 0.543 24 V N 0.453 120.273 119.914 -0.157 0.000 2.379 24 V HA -0.143 3.976 4.120 -0.002 0.000 0.245 24 V C 2.959 178.844 176.094 -0.348 0.000 1.044 24 V CA 1.338 63.533 62.300 -0.176 0.000 1.036 24 V CB -0.071 31.733 31.823 -0.030 0.000 0.664 24 V HN 0.263 nan 8.190 nan 0.000 0.453 25 V N 0.230 119.882 119.914 -0.436 0.000 2.343 25 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 25 V C 2.392 178.313 176.094 -0.289 0.000 1.051 25 V CA 2.374 64.361 62.300 -0.522 0.000 1.036 25 V CB -0.728 30.900 31.823 -0.326 0.000 0.654 25 V HN 0.580 nan 8.190 nan 0.000 0.451 26 K N 0.582 120.767 120.400 -0.357 0.000 2.097 26 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 26 K C 2.131 178.585 176.600 -0.243 0.000 1.049 26 K CA 1.584 57.627 56.287 -0.407 0.000 0.933 26 K CB -0.303 31.651 32.500 -0.909 0.000 0.717 26 K HN 0.422 nan 8.250 nan 0.000 0.442 27 A N 0.838 123.512 122.820 -0.243 0.000 1.968 27 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 27 A C 2.271 179.761 177.584 -0.157 0.000 1.169 27 A CA 1.515 53.446 52.037 -0.177 0.000 0.638 27 A CB -0.595 18.306 19.000 -0.165 0.000 0.812 27 A HN 0.476 nan 8.150 nan 0.000 0.446 28 A N -0.037 122.673 122.820 -0.183 0.000 1.898 28 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 28 A C 2.095 179.609 177.584 -0.117 0.000 1.181 28 A CA 1.359 53.315 52.037 -0.136 0.000 0.620 28 A CB -0.595 18.351 19.000 -0.091 0.000 0.819 28 A HN 0.455 nan 8.150 nan 0.000 0.442 29 L N -0.731 120.403 121.223 -0.149 0.000 2.191 29 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 29 L C 2.453 179.265 176.870 -0.097 0.000 1.103 29 L CA 1.416 56.153 54.840 -0.171 0.000 0.769 29 L CB -0.410 41.490 42.059 -0.265 0.000 0.908 29 L HN 0.372 nan 8.230 nan 0.000 0.438 30 K N 0.128 120.480 120.400 -0.080 0.000 2.155 30 K HA -0.127 4.192 4.320 -0.002 0.000 0.203 30 K C 2.083 178.662 176.600 -0.036 0.000 1.052 30 K CA 0.965 57.223 56.287 -0.049 0.000 0.948 30 K CB 0.050 32.516 32.500 -0.057 0.000 0.728 30 K HN 0.274 nan 8.250 nan 0.000 0.448 31 K N 0.385 120.753 120.400 -0.052 0.000 2.103 31 K HA -0.023 4.296 4.320 -0.002 0.000 0.204 31 K C 2.094 178.693 176.600 -0.002 0.000 1.052 31 K CA 0.992 57.256 56.287 -0.038 0.000 0.945 31 K CB 0.015 32.475 32.500 -0.068 0.000 0.722 31 K HN 0.069 nan 8.250 nan 0.000 0.443 32 A N 1.226 124.043 122.820 -0.004 0.000 2.014 32 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 32 A C 2.194 179.874 177.584 0.160 0.000 1.163 32 A CA 1.500 53.575 52.037 0.065 0.000 0.652 32 A CB -0.385 18.581 19.000 -0.055 0.000 0.808 32 A HN 0.298 nan 8.150 nan 0.000 0.449 33 A N -0.562 122.314 122.820 0.093 0.000 2.206 33 A HA 0.533 4.852 4.320 -0.002 0.000 0.211 33 A C 1.340 178.978 177.584 0.090 0.000 1.158 33 A CA 0.769 52.877 52.037 0.118 0.000 0.761 33 A CB -0.714 18.326 19.000 0.065 0.000 0.801 33 A HN 0.866 nan 8.150 nan 0.000 0.473 34 A N 1.182 124.041 122.820 0.066 0.000 2.322 34 A HA 0.555 4.874 4.320 -0.002 0.000 0.269 34 A C -2.244 175.370 177.584 0.049 0.000 1.094 34 A CA -1.544 50.519 52.037 0.044 0.000 0.807 34 A CB -0.103 18.911 19.000 0.024 0.000 1.047 34 A HN 0.265 nan 8.150 nan 0.000 0.487 35 P HA 0.251 nan 4.420 nan 0.000 0.267 35 P C 0.764 178.079 177.300 0.024 0.000 1.205 35 P CA 1.328 64.441 63.100 0.021 0.000 0.765 35 P CB 0.978 32.683 31.700 0.008 0.000 0.828 36 G N 1.790 110.606 108.800 0.027 0.000 2.238 36 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.217 36 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.217 36 G C 0.647 175.588 174.900 0.068 0.000 0.996 36 G CA 0.244 45.365 45.100 0.035 0.000 0.632 36 G HN 0.917 nan 8.290 nan 0.000 0.503 37 G N 0.138 108.991 108.800 0.090 0.000 2.581 37 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.291 37 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.291 37 G C 0.355 175.325 174.900 0.116 0.000 1.277 37 G CA 0.393 45.584 45.100 0.152 0.000 0.959 37 G HN 1.371 nan 8.290 nan 0.000 0.554 38 L N 1.677 122.985 121.223 0.142 0.000 2.395 38 L HA 0.436 4.775 4.340 -0.002 0.000 0.269 38 L C -1.824 175.107 176.870 0.102 0.000 1.133 38 L CA -1.667 53.223 54.840 0.082 0.000 0.812 38 L CB 0.987 43.095 42.059 0.082 0.000 1.125 38 L HN 0.302 nan 8.230 nan 0.000 0.452 39 P HA 0.090 nan 4.420 nan 0.000 0.276 39 P C -0.815 176.591 177.300 0.177 0.000 1.243 39 P CA -0.453 62.713 63.100 0.111 0.000 0.768 39 P CB 0.425 32.174 31.700 0.082 0.000 0.856 40 E N 4.729 125.013 120.200 0.141 0.000 2.481 40 E HA -0.018 4.331 4.350 -0.002 0.000 0.263 40 E C -1.548 175.101 176.600 0.080 0.000 0.992 40 E CA -0.602 55.870 56.400 0.121 0.000 0.938 40 E CB -0.034 29.736 29.700 0.116 0.000 0.933 40 E HN 0.425 nan 8.360 nan 0.000 0.453 41 P HA 0.134 nan 4.420 nan 0.000 0.250 41 P C -0.528 176.688 177.300 -0.139 0.000 1.808 41 P CA -0.288 62.803 63.100 -0.015 0.000 1.117 41 P CB 0.210 31.899 31.700 -0.019 0.000 1.602 42 H N 2.091 121.107 119.070 -0.090 0.000 2.955 42 H HA 0.096 4.651 4.556 -0.001 0.000 0.290 42 H C 0.286 175.508 175.328 -0.176 0.000 1.047 42 H CA 0.631 56.562 56.048 -0.195 0.000 1.484 42 H CB 0.264 29.956 29.762 -0.117 0.000 1.501 42 H HN 0.477 nan 8.280 nan 0.000 0.521 43 H N 1.405 120.422 119.070 -0.088 0.000 2.637 43 H HA 0.535 5.090 4.556 -0.002 0.000 0.363 43 H C -0.797 174.389 175.328 -0.238 0.000 1.131 43 H CA -1.047 54.890 56.048 -0.184 0.000 1.183 43 H CB 1.266 30.884 29.762 -0.241 0.000 1.637 43 H HN 0.295 nan 8.280 nan 0.000 0.531 44 L N 2.599 123.707 121.223 -0.191 0.000 2.322 44 L HA 0.411 4.749 4.340 -0.002 0.000 0.281 44 L C -1.101 175.576 176.870 -0.321 0.000 1.014 44 L CA -0.969 53.724 54.840 -0.244 0.000 0.815 44 L CB 1.091 43.086 42.059 -0.106 0.000 1.247 44 L HN 0.605 nan 8.230 nan 0.000 0.421 45 Y N 3.498 123.707 120.300 -0.151 0.000 2.331 45 Y HA 0.567 5.116 4.550 -0.002 0.000 0.338 45 Y C 0.026 175.969 175.900 0.071 0.000 0.976 45 Y CA -0.356 57.745 58.100 0.002 0.000 1.137 45 Y CB 1.566 40.070 38.460 0.074 0.000 1.172 45 Y HN 0.367 nan 8.280 nan 0.000 0.478 46 I N 3.535 124.291 120.570 0.310 0.000 2.447 46 I HA 0.343 4.512 4.170 -0.002 0.000 0.287 46 I C -0.694 175.689 176.117 0.444 0.000 1.023 46 I CA -0.514 61.041 61.300 0.423 0.000 1.083 46 I CB 1.939 40.187 38.000 0.413 0.000 1.245 46 I HN 0.512 nan 8.210 nan 0.000 0.434 47 T N 6.493 121.299 114.554 0.419 0.000 2.797 47 T HA 0.687 5.036 4.350 -0.002 0.000 0.279 47 T C -0.588 174.335 174.700 0.372 0.000 0.991 47 T CA -0.410 61.863 62.100 0.288 0.000 0.979 47 T CB 0.899 69.869 68.868 0.171 0.000 0.943 47 T HN 0.391 nan 8.240 nan 0.000 0.444 48 F N -0.339 119.680 119.950 0.116 0.000 2.629 48 F HA 0.705 5.231 4.527 -0.001 0.000 0.316 48 F C -0.452 175.371 175.800 0.038 0.000 1.081 48 F CA -1.766 56.288 58.000 0.089 0.000 0.954 48 F CB 1.491 40.530 39.000 0.066 0.000 1.337 48 F HN 0.320 nan 8.300 nan 0.000 0.474 49 K N 1.240 121.728 120.400 0.147 0.000 2.310 49 K HA 0.216 4.535 4.320 -0.002 0.000 0.290 49 K C 0.449 177.099 176.600 0.082 0.000 1.077 49 K CA -0.001 56.305 56.287 0.031 0.000 0.922 49 K CB 1.034 33.575 32.500 0.069 0.000 1.057 49 K HN 0.903 nan 8.250 nan 0.000 0.479 50 T N 3.670 118.177 114.554 -0.079 0.000 2.778 50 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 50 T C 1.041 175.786 174.700 0.076 0.000 1.050 50 T CA 1.527 63.634 62.100 0.012 0.000 1.137 50 T CB 0.042 68.872 68.868 -0.064 0.000 0.860 50 T HN 0.602 nan 8.240 nan 0.000 0.468 51 K N 0.584 121.010 120.400 0.043 0.000 2.379 51 K HA 0.389 4.708 4.320 -0.002 0.000 0.194 51 K C 0.959 177.578 176.600 0.030 0.000 1.031 51 K CA -0.224 56.082 56.287 0.033 0.000 1.037 51 K CB 0.238 32.749 32.500 0.018 0.000 0.824 51 K HN 0.263 nan 8.250 nan 0.000 0.516 52 A N 1.885 124.734 122.820 0.048 0.000 2.586 52 A HA 0.248 4.567 4.320 -0.002 0.000 0.231 52 A C 0.366 177.952 177.584 0.003 0.000 1.055 52 A CA 0.112 52.169 52.037 0.033 0.000 0.756 52 A CB -0.018 19.015 19.000 0.055 0.000 0.988 52 A HN 0.346 nan 8.150 nan 0.000 0.509 53 A N 1.050 123.861 122.820 -0.015 0.000 2.531 53 A HA 0.486 4.805 4.320 -0.002 0.000 0.236 53 A C 1.779 179.317 177.584 -0.077 0.000 1.062 53 A CA 0.976 52.988 52.037 -0.042 0.000 0.760 53 A CB -0.603 18.373 19.000 -0.040 0.000 0.995 53 A HN 2.811 nan 8.150 nan 0.000 0.501 54 G N 0.541 109.273 108.800 -0.114 0.000 2.383 54 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.229 54 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.229 54 G C 0.431 175.211 174.900 -0.201 0.000 1.089 54 G CA 0.059 45.044 45.100 -0.192 0.000 0.640 54 G HN 1.564 nan 8.290 nan 0.000 0.510 55 V N 2.606 122.440 119.914 -0.134 0.000 2.557 55 V HA 0.448 4.567 4.120 -0.002 0.000 0.301 55 V C 0.796 176.830 176.094 -0.101 0.000 1.026 55 V CA 1.115 63.343 62.300 -0.120 0.000 1.137 55 V CB 0.930 32.764 31.823 0.018 0.000 0.917 55 V HN 1.476 nan 8.190 nan 0.000 0.484 56 S N 3.201 118.825 115.700 -0.126 0.000 2.541 56 S HA 0.967 5.436 4.470 -0.002 0.000 0.271 56 S C -0.418 174.138 174.600 -0.073 0.000 1.133 56 S CA -0.042 58.104 58.200 -0.090 0.000 0.876 56 S CB 2.346 65.481 63.200 -0.109 0.000 1.105 56 S HN 1.457 nan 8.310 nan 0.000 0.470 57 G N 0.689 109.462 108.800 -0.045 0.000 2.335 57 G HA2 0.557 4.516 3.960 -0.002 0.000 0.291 57 G HA3 0.557 4.516 3.960 -0.002 0.000 0.291 57 G C -3.570 171.310 174.900 -0.034 0.000 1.261 57 G CA -0.767 44.311 45.100 -0.037 0.000 0.871 57 G HN 0.656 nan 8.290 nan 0.000 0.491 58 P HA 0.247 nan 4.420 nan 0.000 0.269 58 P C 0.839 178.114 177.300 -0.042 0.000 1.252 58 P CA 0.017 63.093 63.100 -0.040 0.000 0.780 58 P CB 0.948 32.618 31.700 -0.050 0.000 0.829 59 Q N 1.754 121.539 119.800 -0.025 0.000 2.082 59 Q HA -0.282 4.057 4.340 -0.002 0.000 0.211 59 Q C 1.043 177.027 176.000 -0.026 0.000 1.002 59 Q CA 2.157 57.948 55.803 -0.020 0.000 0.868 59 Q CB -0.461 28.268 28.738 -0.016 0.000 0.931 59 Q HN 0.536 nan 8.270 nan 0.000 0.414 60 D N 0.576 120.957 120.400 -0.032 0.000 2.126 60 D HA -0.206 4.432 4.640 -0.002 0.000 0.190 60 D C 1.717 177.979 176.300 -0.063 0.000 1.001 60 D CA 1.171 55.146 54.000 -0.042 0.000 0.841 60 D CB -0.308 40.472 40.800 -0.034 0.000 0.949 60 D HN 0.082 nan 8.370 nan 0.000 0.446 61 L N 0.452 121.630 121.223 -0.075 0.000 1.970 61 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 61 L C 2.035 178.918 176.870 0.023 0.000 1.071 61 L CA 1.582 56.365 54.840 -0.095 0.000 0.751 61 L CB -0.754 41.156 42.059 -0.248 0.000 0.889 61 L HN 0.122 nan 8.230 nan 0.000 0.432 62 L N -0.845 120.397 121.223 0.032 0.000 1.997 62 L HA -0.293 4.046 4.340 -0.002 0.000 0.216 62 L C 2.480 179.424 176.870 0.123 0.000 1.074 62 L CA 1.756 56.663 54.840 0.112 0.000 0.763 62 L CB -1.023 41.067 42.059 0.053 0.000 0.890 62 L HN 0.282 nan 8.230 nan 0.000 0.434 63 S N -0.490 115.223 115.700 0.022 0.000 2.420 63 S HA -0.160 4.309 4.470 -0.002 0.000 0.237 63 S C 1.797 176.350 174.600 -0.077 0.000 1.023 63 S CA 1.055 59.246 58.200 -0.015 0.000 0.991 63 S CB -0.212 62.967 63.200 -0.035 0.000 0.792 63 S HN 0.312 nan 8.310 nan 0.000 0.488 64 K N 0.813 121.088 120.400 -0.209 0.000 2.360 64 K HA -0.065 4.253 4.320 -0.002 0.000 0.201 64 K C -0.176 176.067 176.600 -0.594 0.000 1.046 64 K CA 0.772 56.739 56.287 -0.534 0.000 0.945 64 K CB -0.262 31.677 32.500 -0.934 0.000 0.750 64 K HN 0.749 nan 8.250 nan 0.000 0.464 65 Y N -1.604 118.664 120.300 -0.054 0.000 2.389 65 Y HA 0.215 4.764 4.550 -0.002 0.000 0.333 65 Y C -2.354 173.504 175.900 -0.070 0.000 1.168 65 Y CA -1.749 56.315 58.100 -0.060 0.000 1.383 65 Y CB 0.903 39.320 38.460 -0.071 0.000 1.146 65 Y HN -0.181 nan 8.280 nan 0.000 0.503 66 P HA -0.051 nan 4.420 nan 0.000 0.252 66 P C -0.428 176.885 177.300 0.022 0.000 1.265 66 P CA 0.844 63.974 63.100 0.050 0.000 0.775 66 P CB 0.435 32.152 31.700 0.028 0.000 1.128 67 D N -0.303 120.108 120.400 0.017 0.000 3.305 67 D HA 0.145 4.784 4.640 -0.002 0.000 0.221 67 D C 0.020 176.269 176.300 -0.085 0.000 1.187 67 D CA -0.117 53.874 54.000 -0.016 0.000 1.276 67 D CB -0.334 40.466 40.800 0.001 0.000 0.924 67 D HN -0.057 nan 8.370 nan 0.000 0.189 68 E N -0.350 119.785 120.200 -0.109 0.000 2.151 68 E HA 0.417 4.766 4.350 -0.002 0.000 0.275 68 E C -0.823 175.576 176.600 -0.334 0.000 0.936 68 E CA -0.453 55.823 56.400 -0.207 0.000 0.777 68 E CB 2.123 31.759 29.700 -0.107 0.000 1.108 68 E HN 0.277 nan 8.360 nan 0.000 0.401 69 M N 2.079 121.296 119.600 -0.638 0.000 2.528 69 M HA 0.412 4.891 4.480 -0.002 0.000 0.321 69 M C -1.196 174.790 176.300 -0.523 0.000 1.153 69 M CA -0.315 54.525 55.300 -0.768 0.000 0.951 69 M CB 2.020 33.947 32.600 -1.121 0.000 1.705 69 M HN 0.341 nan 8.290 nan 0.000 0.451 70 T N 5.435 119.851 114.554 -0.230 0.000 2.841 70 T HA 0.661 5.010 4.350 -0.002 0.000 0.283 70 T C -0.629 174.166 174.700 0.158 0.000 1.000 70 T CA -0.619 61.510 62.100 0.049 0.000 0.977 70 T CB 1.039 69.983 68.868 0.127 0.000 0.979 70 T HN 0.640 nan 8.240 nan 0.000 0.446 71 I N 0.200 120.929 120.570 0.264 0.000 2.569 71 I HA 0.879 5.048 4.170 -0.002 0.000 0.296 71 I C -0.771 175.400 176.117 0.091 0.000 1.028 71 I CA -1.292 60.145 61.300 0.229 0.000 1.082 71 I CB 1.843 40.035 38.000 0.320 0.000 1.264 71 I HN 0.361 nan 8.210 nan 0.000 0.429 72 V N 7.082 126.962 119.914 -0.057 0.000 2.513 72 V HA 0.552 4.671 4.120 -0.002 0.000 0.299 72 V C -0.586 175.368 176.094 -0.234 0.000 1.035 72 V CA -0.594 61.516 62.300 -0.318 0.000 0.889 72 V CB 1.824 33.289 31.823 -0.596 0.000 0.988 72 V HN 0.689 nan 8.190 nan 0.000 0.440 73 L N 6.385 127.441 121.223 -0.278 0.000 2.298 73 L HA 0.549 4.888 4.340 -0.002 0.000 0.284 73 L C 0.293 177.051 176.870 -0.187 0.000 1.013 73 L CA 0.038 54.702 54.840 -0.294 0.000 0.824 73 L CB 1.631 43.350 42.059 -0.568 0.000 1.221 73 L HN 0.867 nan 8.230 nan 0.000 0.418 74 Q N 0.962 120.764 119.800 0.003 0.000 2.258 74 Q HA 0.124 4.462 4.340 -0.002 0.000 0.173 74 Q C 0.638 176.627 176.000 -0.018 0.000 0.618 74 Q CA -0.081 55.673 55.803 -0.081 0.000 0.841 74 Q CB 0.747 29.357 28.738 -0.213 0.000 1.177 74 Q HN 0.669 nan 8.270 nan 0.000 0.441 75 H N -0.623 118.576 119.070 0.216 0.000 2.312 75 H HA 0.310 4.865 4.556 -0.002 0.000 0.215 75 H C 0.162 175.523 175.328 0.055 0.000 0.870 75 H CA 0.213 56.328 56.048 0.110 0.000 0.982 75 H CB 0.462 30.256 29.762 0.052 0.000 1.330 75 H HN 0.222 nan 8.280 nan 0.000 0.399 76 Q N 1.594 121.543 119.800 0.249 0.000 3.184 76 Q HA 0.185 4.524 4.340 -0.002 0.000 0.288 76 Q C -1.039 175.079 176.000 0.198 0.000 1.412 76 Q CA -0.175 55.771 55.803 0.237 0.000 0.991 76 Q CB -0.517 28.330 28.738 0.182 0.000 1.688 76 Q HN 0.373 nan 8.270 nan 0.000 0.554 77 Y N -1.729 118.688 120.300 0.196 0.000 2.544 77 Y HA 0.697 5.245 4.550 -0.002 0.000 0.342 77 Y C -1.475 174.587 175.900 0.270 0.000 1.062 77 Y CA -1.696 56.401 58.100 -0.004 0.000 1.023 77 Y CB 0.889 39.325 38.460 -0.040 0.000 1.308 77 Y HN 0.233 nan 8.280 nan 0.000 0.457 78 W N 1.137 122.467 121.300 0.050 0.000 3.059 78 W HA 0.634 5.292 4.660 -0.002 0.000 0.329 78 W C -1.059 175.516 176.519 0.093 0.000 1.246 78 W CA -1.047 56.288 57.345 -0.016 0.000 1.190 78 W CB 0.609 30.019 29.460 -0.084 0.000 1.423 78 W HN 0.595 nan 8.180 nan 0.000 0.571 79 D N 0.778 121.388 120.400 0.350 0.000 2.837 79 D HA -0.217 4.422 4.640 -0.002 0.000 0.230 79 D C -0.351 176.051 176.300 0.169 0.000 1.152 79 D CA 1.275 55.415 54.000 0.233 0.000 0.736 79 D CB -0.964 39.986 40.800 0.250 0.000 1.084 79 D HN 0.527 nan 8.370 nan 0.000 0.429 80 L N 0.253 121.598 121.223 0.204 0.000 2.477 80 L HA 0.394 4.733 4.340 -0.002 0.000 0.272 80 L C 0.174 177.110 176.870 0.110 0.000 1.157 80 L CA -0.038 54.906 54.840 0.173 0.000 0.889 80 L CB 0.794 42.972 42.059 0.198 0.000 1.158 80 L HN 0.132 nan 8.230 nan 0.000 0.473 81 A N 7.863 130.733 122.820 0.084 0.000 2.536 81 A HA 0.604 4.923 4.320 -0.002 0.000 0.329 81 A C -2.468 175.103 177.584 -0.022 0.000 1.321 81 A CA -1.182 50.864 52.037 0.015 0.000 0.804 81 A CB 0.164 19.153 19.000 -0.018 0.000 1.126 81 A HN 0.633 nan 8.150 nan 0.000 0.480 82 P HA 0.173 nan 4.420 nan 0.000 0.247 82 P C 0.769 178.074 177.300 0.009 0.000 1.756 82 P CA 0.469 63.606 63.100 0.063 0.000 1.117 82 P CB 0.695 32.422 31.700 0.045 0.000 1.869 83 G N 3.529 112.238 108.800 -0.152 0.000 2.522 83 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.223 83 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.223 83 G C 0.769 175.669 174.900 0.001 0.000 1.565 83 G CA 0.208 45.196 45.100 -0.186 0.000 1.053 83 G HN 0.236 nan 8.290 nan 0.000 0.547 84 E N -0.801 119.408 120.200 0.016 0.000 2.038 84 E HA 0.051 4.400 4.350 -0.002 0.000 0.190 84 E C 2.622 179.364 176.600 0.236 0.000 0.967 84 E CA 1.803 58.261 56.400 0.097 0.000 0.816 84 E CB -0.602 29.149 29.700 0.085 0.000 0.784 84 E HN 0.494 nan 8.360 nan 0.000 0.456 85 T N -1.725 113.013 114.554 0.307 0.000 3.069 85 T HA 0.336 4.685 4.350 -0.002 0.000 0.252 85 T C 0.202 175.160 174.700 0.431 0.000 1.053 85 T CA -0.361 61.983 62.100 0.406 0.000 0.964 85 T CB -0.449 68.582 68.868 0.273 0.000 1.005 85 T HN 0.186 nan 8.240 nan 0.000 0.532 86 F N -0.073 119.858 119.950 -0.033 0.000 2.779 86 F HA 0.750 5.276 4.527 -0.001 0.000 0.316 86 F C -2.021 173.555 175.800 -0.374 0.000 1.164 86 F CA -2.413 55.288 58.000 -0.499 0.000 0.924 86 F CB 0.946 39.738 39.000 -0.347 0.000 1.348 86 F HN 0.032 nan 8.300 nan 0.000 0.467 87 F N -0.239 119.333 119.950 -0.631 0.000 2.588 87 F HA 0.887 5.413 4.527 -0.002 0.000 0.310 87 F C -1.252 174.420 175.800 -0.212 0.000 1.082 87 F CA -1.021 56.684 58.000 -0.491 0.000 0.929 87 F CB 1.933 40.728 39.000 -0.342 0.000 1.254 87 F HN 0.542 nan 8.300 nan 0.000 0.455 88 S N 2.025 117.712 115.700 -0.021 0.000 2.536 88 S HA 0.848 5.317 4.470 -0.002 0.000 0.298 88 S C -1.321 173.368 174.600 0.148 0.000 1.083 88 S CA -0.738 57.472 58.200 0.016 0.000 0.995 88 S CB 1.920 65.161 63.200 0.068 0.000 1.058 88 S HN 0.904 nan 8.310 nan 0.000 0.488 89 V N 2.267 122.248 119.914 0.112 0.000 3.147 89 V HA 0.599 4.718 4.120 -0.002 0.000 0.299 89 V C -1.295 174.800 176.094 0.002 0.000 1.302 89 V CA -0.386 61.983 62.300 0.115 0.000 1.015 89 V CB 2.483 34.434 31.823 0.212 0.000 1.086 89 V HN 0.857 nan 8.190 nan 0.000 0.437 90 T N 6.922 121.386 114.554 -0.150 0.000 2.771 90 T HA 0.727 5.076 4.350 -0.002 0.000 0.281 90 T C -0.476 173.871 174.700 -0.589 0.000 0.982 90 T CA -0.144 61.728 62.100 -0.381 0.000 0.978 90 T CB 0.788 69.272 68.868 -0.640 0.000 0.930 90 T HN 0.545 nan 8.240 nan 0.000 0.447 91 L N 2.298 123.263 121.223 -0.430 0.000 2.283 91 L HA 0.615 4.954 4.340 -0.002 0.000 0.259 91 L C -0.177 176.323 176.870 -0.617 0.000 1.027 91 L CA -1.304 53.204 54.840 -0.554 0.000 0.828 91 L CB 2.056 43.789 42.059 -0.543 0.000 1.380 91 L HN 0.361 nan 8.230 nan 0.000 0.425 92 K N 1.225 121.261 120.400 -0.607 0.000 2.265 92 K HA 0.511 4.830 4.320 -0.002 0.000 0.267 92 K C -1.614 174.679 176.600 -0.512 0.000 0.994 92 K CA -0.184 55.885 56.287 -0.363 0.000 0.860 92 K CB 1.186 33.620 32.500 -0.109 0.000 1.099 92 K HN 0.215 nan 8.250 nan 0.000 0.448 93 F N 1.150 121.124 119.950 0.039 0.000 2.325 93 F HA 0.282 4.808 4.527 -0.002 0.000 0.369 93 F C 1.135 176.970 175.800 0.059 0.000 1.095 93 F CA -0.652 57.385 58.000 0.061 0.000 1.082 93 F CB 1.701 40.746 39.000 0.075 0.000 1.289 93 F HN 0.839 nan 8.300 nan 0.000 0.462 94 G N 1.620 110.518 108.800 0.163 0.000 2.246 94 G HA2 0.046 4.005 3.960 -0.002 0.000 0.273 94 G HA3 0.046 4.005 3.960 -0.002 0.000 0.273 94 G C 1.116 176.075 174.900 0.098 0.000 1.055 94 G CA 0.328 45.501 45.100 0.121 0.000 0.851 94 G HN 1.649 nan 8.290 nan 0.000 0.500 95 G N -1.782 107.065 108.800 0.079 0.000 2.363 95 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.238 95 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.238 95 G C 0.460 175.420 174.900 0.100 0.000 1.062 95 G CA 0.979 46.127 45.100 0.079 0.000 0.629 95 G HN 1.188 nan 8.290 nan 0.000 0.514 96 Q N 2.280 122.150 119.800 0.117 0.000 2.307 96 Q HA 0.334 4.673 4.340 -0.002 0.000 0.259 96 Q C -2.113 173.972 176.000 0.141 0.000 0.998 96 Q CA -1.627 54.255 55.803 0.132 0.000 0.923 96 Q CB 1.334 30.149 28.738 0.130 0.000 1.196 96 Q HN 0.432 nan 8.270 nan 0.000 0.416 97 P HA 0.071 nan 4.420 nan 0.000 0.268 97 P C -0.863 176.495 177.300 0.097 0.000 1.204 97 P CA 0.135 63.273 63.100 0.063 0.000 0.768 97 P CB 0.869 32.693 31.700 0.206 0.000 0.842 98 K N 2.154 122.609 120.400 0.091 0.000 2.527 98 K HA 0.407 4.725 4.320 -0.002 0.000 0.260 98 K C -0.184 176.483 176.600 0.113 0.000 0.937 98 K CA -0.910 55.468 56.287 0.152 0.000 0.826 98 K CB 2.341 34.999 32.500 0.263 0.000 1.359 98 K HN 0.278 nan 8.250 nan 0.000 0.434 99 R N 1.939 122.481 120.500 0.069 0.000 2.390 99 R HA 0.404 4.742 4.340 -0.002 0.000 0.291 99 R C -0.600 175.724 176.300 0.041 0.000 1.070 99 R CA -0.296 55.828 56.100 0.040 0.000 1.014 99 R CB 0.404 30.721 30.300 0.028 0.000 1.007 99 R HN 0.505 nan 8.270 nan 0.000 0.466 100 L N 0.968 122.204 121.223 0.021 0.000 2.386 100 L HA 0.339 4.678 4.340 -0.002 0.000 0.271 100 L C -0.221 176.549 176.870 -0.168 0.000 0.993 100 L CA -0.494 54.318 54.840 -0.047 0.000 0.819 100 L CB 2.360 44.427 42.059 0.012 0.000 1.294 100 L HN 0.489 nan 8.230 nan 0.000 0.414 101 S N 1.999 117.550 115.700 -0.248 0.000 2.659 101 S HA 0.717 5.186 4.470 -0.002 0.000 0.312 101 S C -0.978 173.325 174.600 -0.495 0.000 1.114 101 S CA -0.408 57.615 58.200 -0.295 0.000 1.063 101 S CB 1.373 64.482 63.200 -0.151 0.000 0.996 101 S HN 0.263 nan 8.310 nan 0.000 0.478 102 V N 6.949 126.382 119.914 -0.801 0.000 2.577 102 V HA 0.503 4.622 4.120 -0.002 0.000 0.303 102 V C -2.565 173.152 176.094 -0.627 0.000 1.042 102 V CA -2.060 59.731 62.300 -0.848 0.000 0.872 102 V CB 1.996 33.042 31.823 -1.295 0.000 0.998 102 V HN 0.615 nan 8.190 nan 0.000 0.423 103 P HA 0.314 nan 4.420 nan 0.000 0.279 103 P C -0.013 177.180 177.300 -0.178 0.000 1.239 103 P CA -0.169 62.818 63.100 -0.189 0.000 0.789 103 P CB 0.521 32.158 31.700 -0.105 0.000 0.933 104 Y N 1.454 121.782 120.300 0.047 0.000 2.403 104 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 104 Y C 2.338 178.199 175.900 -0.066 0.000 1.143 104 Y CA 1.202 59.303 58.100 0.000 0.000 1.257 104 Y CB -0.767 37.679 38.460 -0.024 0.000 0.984 104 Y HN 0.375 nan 8.280 nan 0.000 0.550 105 A N -0.305 122.568 122.820 0.088 0.000 2.209 105 A HA 0.157 4.475 4.320 -0.002 0.000 0.212 105 A C 2.140 179.748 177.584 0.040 0.000 1.158 105 A CA 1.088 53.150 52.037 0.042 0.000 0.742 105 A CB -0.646 18.379 19.000 0.042 0.000 0.790 105 A HN 0.356 nan 8.150 nan 0.000 0.472 106 A N -0.954 121.893 122.820 0.046 0.000 2.238 106 A HA 0.472 4.791 4.320 -0.002 0.000 0.210 106 A C 0.442 178.135 177.584 0.183 0.000 1.179 106 A CA -0.209 51.889 52.037 0.101 0.000 0.827 106 A CB -0.204 18.852 19.000 0.093 0.000 0.856 106 A HN 0.311 nan 8.150 nan 0.000 0.488 107 L N 0.926 122.234 121.223 0.141 0.000 2.490 107 L HA 0.144 4.483 4.340 -0.002 0.000 0.274 107 L C 1.712 178.772 176.870 0.318 0.000 1.201 107 L CA 1.515 56.489 54.840 0.223 0.000 0.869 107 L CB 0.705 42.774 42.059 0.016 0.000 1.123 107 L HN 0.417 nan 8.230 nan 0.000 0.484 108 T N -0.200 114.608 114.554 0.423 0.000 2.975 108 T HA 0.332 4.681 4.350 -0.002 0.000 0.257 108 T C 0.627 175.583 174.700 0.426 0.000 1.003 108 T CA -0.356 61.978 62.100 0.390 0.000 0.932 108 T CB 0.345 69.335 68.868 0.204 0.000 1.087 108 T HN 0.467 nan 8.240 nan 0.000 0.512 109 R N -0.617 120.194 120.500 0.519 0.000 2.687 109 R HA 0.587 4.926 4.340 -0.002 0.000 0.265 109 R C -2.519 174.118 176.300 0.563 0.000 1.048 109 R CA -0.864 55.451 56.100 0.358 0.000 0.884 109 R CB 1.600 32.001 30.300 0.168 0.000 1.258 109 R HN 0.188 nan 8.270 nan 0.000 0.469 110 F N 3.209 123.332 119.950 0.287 0.000 2.596 110 F HA 0.613 5.139 4.527 -0.002 0.000 0.311 110 F C -2.201 173.813 175.800 0.357 0.000 1.116 110 F CA -0.485 57.736 58.000 0.368 0.000 0.957 110 F CB 1.865 41.145 39.000 0.467 0.000 1.250 110 F HN 0.497 nan 8.300 nan 0.000 0.444 111 Y N 5.446 125.405 120.300 -0.569 0.000 2.436 111 Y HA 0.412 4.961 4.550 -0.002 0.000 0.327 111 Y C -2.141 173.566 175.900 -0.321 0.000 1.138 111 Y CA -1.389 56.500 58.100 -0.352 0.000 1.042 111 Y CB 1.378 39.761 38.460 -0.129 0.000 1.302 111 Y HN 0.649 nan 8.280 nan 0.000 0.439 112 D N 8.335 128.394 120.400 -0.567 0.000 2.454 112 D HA 0.408 5.047 4.640 -0.002 0.000 0.247 112 D C -2.380 173.524 176.300 -0.660 0.000 1.129 112 D CA -2.360 51.327 54.000 -0.522 0.000 0.877 112 D CB 2.507 43.216 40.800 -0.151 0.000 1.082 112 D HN 0.314 nan 8.370 nan 0.000 0.537 113 P HA -0.166 nan 4.420 nan 0.000 0.216 113 P C 1.569 178.693 177.300 -0.293 0.000 1.150 113 P CA 1.295 64.067 63.100 -0.547 0.000 0.837 113 P CB 0.176 31.705 31.700 -0.286 0.000 0.786 114 S N -0.494 114.941 115.700 -0.442 0.000 2.392 114 S HA -0.176 4.293 4.470 -0.002 0.000 0.232 114 S C 1.611 176.071 174.600 -0.234 0.000 1.041 114 S CA 2.039 59.996 58.200 -0.404 0.000 1.026 114 S CB -1.784 60.959 63.200 -0.762 0.000 0.845 114 S HN 0.190 nan 8.310 nan 0.000 0.465 115 V N -4.096 115.745 119.914 -0.121 0.000 3.253 115 V HA 0.449 4.567 4.120 -0.002 0.000 0.320 115 V C 0.244 176.405 176.094 0.111 0.000 1.442 115 V CA -0.332 61.985 62.300 0.028 0.000 1.097 115 V CB -0.312 31.586 31.823 0.126 0.000 1.008 115 V HN 0.266 nan 8.190 nan 0.000 0.463 116 Q N 0.503 120.362 119.800 0.098 0.000 2.451 116 Q HA -0.235 4.104 4.340 -0.002 0.000 0.305 116 Q C -0.618 175.539 176.000 0.262 0.000 1.345 116 Q CA 0.881 56.803 55.803 0.197 0.000 0.854 116 Q CB -1.495 27.322 28.738 0.131 0.000 1.162 116 Q HN 0.878 nan 8.270 nan 0.000 0.440 117 F N 0.001 120.036 119.950 0.142 0.000 2.361 117 F HA 0.598 5.124 4.527 -0.001 0.000 0.364 117 F C -0.018 175.932 175.800 0.250 0.000 1.117 117 F CA -0.244 57.856 58.000 0.166 0.000 1.071 117 F CB 0.812 39.910 39.000 0.163 0.000 1.188 117 F HN 0.137 nan 8.300 nan 0.000 0.464 118 A N 7.097 129.765 122.820 -0.253 0.000 2.374 118 A HA 0.894 5.213 4.320 -0.002 0.000 0.317 118 A C -1.773 175.598 177.584 -0.355 0.000 1.094 118 A CA -0.721 51.233 52.037 -0.139 0.000 0.765 118 A CB 1.386 20.293 19.000 -0.155 0.000 1.268 118 A HN 0.805 nan 8.150 nan 0.000 0.438 119 L N 1.118 122.240 121.223 -0.168 0.000 2.445 119 L HA 0.514 4.853 4.340 -0.002 0.000 0.262 119 L C -0.657 175.902 176.870 -0.518 0.000 0.974 119 L CA -0.428 54.208 54.840 -0.340 0.000 0.822 119 L CB 2.444 44.377 42.059 -0.211 0.000 1.339 119 L HN 0.808 nan 8.230 nan 0.000 0.409 120 Q N 2.286 121.684 119.800 -0.670 0.000 2.375 120 Q HA 0.650 4.989 4.340 -0.002 0.000 0.271 120 Q C -1.705 173.881 176.000 -0.690 0.000 1.074 120 Q CA -0.625 54.842 55.803 -0.560 0.000 0.808 120 Q CB 3.149 31.741 28.738 -0.243 0.000 1.327 120 Q HN 0.346 nan 8.270 nan 0.000 0.441 121 F N -0.407 119.589 119.950 0.076 0.000 2.561 121 F HA 0.394 4.920 4.527 -0.002 0.000 0.321 121 F C 0.599 176.434 175.800 0.058 0.000 1.065 121 F CA -1.073 56.969 58.000 0.071 0.000 0.934 121 F CB 1.747 40.804 39.000 0.095 0.000 1.215 121 F HN 0.310 nan 8.300 nan 0.000 0.471 122 S N 1.342 117.182 115.700 0.234 0.000 2.549 122 S HA 0.519 4.987 4.470 -0.002 0.000 0.283 122 S C 0.354 175.038 174.600 0.141 0.000 1.320 122 S CA -0.497 57.787 58.200 0.140 0.000 1.058 122 S CB 0.226 63.488 63.200 0.103 0.000 0.882 122 S HN 0.840 nan 8.310 nan 0.000 0.498 123 A N 0.000 122.881 122.820 0.102 0.000 2.254 123 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 123 A CA 0.000 52.090 52.037 0.088 0.000 0.836 123 A CB 0.000 19.036 19.000 0.060 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486