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 2ji2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPERLQVYKC EVCGNIVEVL NGGIGELVCC NQDMKLMSEN TVDAAKEKHV DATA SEQUENCE PVIEKIDGGY KVKVGAVAHP MEEKHYIQWI ELLADDKCYT QFLKPGQAPE DATA SEQUENCE AVFLIEAAKV VARAYCNIHG HWKAEN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 P HA 0.202 nan 4.420 nan 0.000 0.269 2 P C -1.105 176.239 177.300 0.074 0.000 1.209 2 P CA 0.326 63.464 63.100 0.064 0.000 0.776 2 P CB 0.590 32.240 31.700 -0.082 0.000 0.876 3 E N 0.776 121.048 120.200 0.119 0.000 2.317 3 E HA 0.312 4.661 4.350 -0.001 0.000 0.270 3 E C -0.479 176.167 176.600 0.077 0.000 0.885 3 E CA -1.184 55.260 56.400 0.074 0.000 0.760 3 E CB 2.074 31.811 29.700 0.061 0.000 1.227 3 E HN 0.303 nan 8.360 nan 0.000 0.434 4 R N 2.529 123.057 120.500 0.046 0.000 2.566 4 R HA -0.063 4.277 4.340 -0.001 0.000 0.273 4 R C 0.312 176.638 176.300 0.043 0.000 0.981 4 R CA 0.973 57.096 56.100 0.038 0.000 1.091 4 R CB -0.060 30.252 30.300 0.020 0.000 0.924 4 R HN 0.776 nan 8.270 nan 0.000 0.411 5 L N 0.106 121.357 121.223 0.047 0.000 4.110 5 L HA -0.298 4.042 4.340 -0.001 0.000 0.404 5 L C -0.015 176.903 176.870 0.080 0.000 0.763 5 L CA 0.807 55.677 54.840 0.051 0.000 2.413 5 L CB -1.286 40.792 42.059 0.032 0.000 1.244 5 L HN 0.763 nan 8.230 nan 0.000 0.614 6 Q N 0.864 120.722 119.800 0.095 0.000 2.392 6 Q HA 0.430 4.769 4.340 -0.001 0.000 0.262 6 Q C -0.169 175.881 176.000 0.083 0.000 1.003 6 Q CA -0.014 55.835 55.803 0.077 0.000 0.888 6 Q CB 2.026 30.833 28.738 0.115 0.000 1.260 6 Q HN 0.073 nan 8.270 nan 0.000 0.435 7 V N 3.230 123.127 119.914 -0.029 0.000 2.417 7 V HA 0.334 4.454 4.120 -0.001 0.000 0.291 7 V C -1.156 174.833 176.094 -0.175 0.000 1.024 7 V CA -0.619 61.651 62.300 -0.049 0.000 0.861 7 V CB 0.633 32.364 31.823 -0.154 0.000 0.985 7 V HN 0.595 nan 8.190 nan 0.000 0.436 8 Y N 3.300 123.587 120.300 -0.022 0.000 2.429 8 Y HA 0.630 5.179 4.550 -0.001 0.000 0.342 8 Y C 0.126 176.017 175.900 -0.013 0.000 1.004 8 Y CA -0.721 57.375 58.100 -0.005 0.000 1.075 8 Y CB 2.029 40.486 38.460 -0.005 0.000 1.214 8 Y HN 0.491 nan 8.280 nan 0.000 0.455 9 K N 2.024 122.513 120.400 0.148 0.000 2.371 9 K HA 0.592 4.911 4.320 -0.001 0.000 0.251 9 K C -1.525 175.136 176.600 0.102 0.000 0.934 9 K CA -0.700 55.648 56.287 0.101 0.000 0.798 9 K CB 1.651 34.208 32.500 0.094 0.000 1.204 9 K HN 0.826 nan 8.250 nan 0.000 0.427 10 C N 4.565 123.910 119.300 0.076 0.000 2.303 10 C HA 0.280 4.739 4.460 -0.001 0.000 0.341 10 C C 0.974 175.999 174.990 0.058 0.000 1.244 10 C CA -0.243 58.812 59.018 0.061 0.000 1.765 10 C CB -0.593 27.173 27.740 0.043 0.000 2.379 10 C HN 1.009 nan 8.230 nan 0.000 0.530 11 E N 2.849 123.083 120.200 0.055 0.000 2.478 11 E HA -0.076 4.273 4.350 -0.001 0.000 0.198 11 E C 1.514 178.138 176.600 0.040 0.000 1.046 11 E CA 0.604 57.034 56.400 0.050 0.000 0.870 11 E CB 0.355 30.081 29.700 0.044 0.000 0.818 11 E HN 0.796 nan 8.360 nan 0.000 0.527 12 V N 0.449 120.385 119.914 0.036 0.000 2.391 12 V HA -0.167 3.952 4.120 -0.001 0.000 0.237 12 V C 2.396 178.508 176.094 0.031 0.000 1.046 12 V CA 1.567 63.885 62.300 0.030 0.000 1.053 12 V CB -0.082 31.755 31.823 0.024 0.000 0.704 12 V HN 0.573 nan 8.190 nan 0.000 0.475 13 C N 0.004 119.323 119.300 0.032 0.000 2.780 13 C HA 0.610 5.070 4.460 -0.001 0.000 0.267 13 C C 1.950 176.964 174.990 0.040 0.000 1.266 13 C CA -0.009 59.028 59.018 0.031 0.000 1.709 13 C CB -0.294 27.461 27.740 0.024 0.000 1.975 13 C HN 0.995 nan 8.230 nan 0.000 0.582 14 G N 1.366 110.196 108.800 0.048 0.000 2.176 14 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.253 14 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.253 14 G C -0.301 174.634 174.900 0.057 0.000 0.979 14 G CA 0.174 45.311 45.100 0.062 0.000 0.641 14 G HN 0.575 nan 8.290 nan 0.000 0.530 15 N N 0.383 119.108 118.700 0.041 0.000 2.412 15 N HA 0.416 5.156 4.740 -0.001 0.000 0.254 15 N C 0.290 175.819 175.510 0.031 0.000 1.232 15 N CA 0.636 53.703 53.050 0.028 0.000 0.880 15 N CB 0.443 38.940 38.487 0.017 0.000 1.076 15 N HN 0.452 nan 8.380 nan 0.000 0.458 16 I N 1.611 122.187 120.570 0.011 0.000 2.499 16 I HA 0.315 4.484 4.170 -0.001 0.000 0.288 16 I C -0.261 175.829 176.117 -0.043 0.000 1.048 16 I CA -1.020 60.275 61.300 -0.009 0.000 1.062 16 I CB 1.845 39.823 38.000 -0.037 0.000 1.238 16 I HN 0.148 nan 8.210 nan 0.000 0.426 17 V N 2.546 122.451 119.914 -0.014 0.000 3.040 17 V HA 0.718 4.837 4.120 -0.001 0.000 0.312 17 V C -0.807 175.283 176.094 -0.005 0.000 1.115 17 V CA -0.662 61.621 62.300 -0.028 0.000 0.998 17 V CB 2.032 33.852 31.823 -0.005 0.000 1.042 17 V HN 0.869 nan 8.190 nan 0.000 0.433 18 E N 1.674 121.853 120.200 -0.036 0.000 2.183 18 E HA 0.698 5.047 4.350 -0.001 0.000 0.271 18 E C -1.231 175.386 176.600 0.028 0.000 0.919 18 E CA -0.987 55.408 56.400 -0.008 0.000 0.781 18 E CB 2.211 31.863 29.700 -0.080 0.000 1.140 18 E HN 0.556 nan 8.360 nan 0.000 0.402 19 V N 4.905 124.865 119.914 0.076 0.000 2.508 19 V HA 0.019 4.138 4.120 -0.001 0.000 0.281 19 V C 0.960 177.071 176.094 0.028 0.000 1.041 19 V CA -0.028 62.306 62.300 0.057 0.000 1.016 19 V CB 0.553 32.435 31.823 0.099 0.000 0.984 19 V HN 0.800 nan 8.190 nan 0.000 0.478 20 L N 3.198 124.427 121.223 0.010 0.000 2.357 20 L HA 0.302 4.641 4.340 -0.001 0.000 0.211 20 L C 0.752 177.625 176.870 0.005 0.000 1.075 20 L CA 0.532 55.376 54.840 0.005 0.000 0.830 20 L CB 0.152 42.210 42.059 -0.001 0.000 0.996 20 L HN 0.699 nan 8.230 nan 0.000 0.467 21 N N -0.564 118.137 118.700 0.002 0.000 2.371 21 N HA 0.435 5.174 4.740 -0.001 0.000 0.291 21 N C -0.236 175.273 175.510 -0.002 0.000 1.053 21 N CA -0.247 52.803 53.050 -0.000 0.000 0.870 21 N CB 1.823 40.307 38.487 -0.005 0.000 1.503 21 N HN 0.045 nan 8.380 nan 0.000 0.485 22 G N 0.530 109.332 108.800 0.003 0.000 2.563 22 G HA2 0.672 4.632 3.960 -0.001 0.000 0.283 22 G HA3 0.672 4.632 3.960 -0.001 0.000 0.283 22 G C -0.092 174.803 174.900 -0.009 0.000 1.309 22 G CA 0.056 45.157 45.100 0.002 0.000 1.022 22 G HN 0.763 nan 8.290 nan 0.000 0.501 23 G N -2.152 106.641 108.800 -0.013 0.000 2.342 23 G HA2 0.339 4.298 3.960 -0.001 0.000 0.297 23 G HA3 0.339 4.298 3.960 -0.001 0.000 0.297 23 G C 0.376 175.265 174.900 -0.019 0.000 1.313 23 G CA -0.467 44.623 45.100 -0.017 0.000 0.830 23 G HN 0.481 nan 8.290 nan 0.000 0.506 24 I N 0.993 121.551 120.570 -0.019 0.000 2.480 24 I HA 0.154 4.323 4.170 -0.001 0.000 0.251 24 I C 2.041 178.142 176.117 -0.026 0.000 1.124 24 I CA 0.879 62.169 61.300 -0.017 0.000 1.444 24 I CB -0.272 37.720 38.000 -0.013 0.000 1.098 24 I HN 0.499 nan 8.210 nan 0.000 0.428 25 G N 1.834 110.613 108.800 -0.036 0.000 2.432 25 G HA2 0.079 4.038 3.960 -0.001 0.000 0.239 25 G HA3 0.079 4.038 3.960 -0.001 0.000 0.239 25 G C -0.217 174.641 174.900 -0.070 0.000 1.291 25 G CA -0.303 44.769 45.100 -0.046 0.000 0.863 25 G HN 0.071 nan 8.290 nan 0.000 0.560 26 E N 0.902 121.062 120.200 -0.066 0.000 2.283 26 E HA 0.190 4.540 4.350 -0.001 0.000 0.278 26 E C 0.336 176.859 176.600 -0.128 0.000 1.027 26 E CA -0.353 55.990 56.400 -0.094 0.000 0.843 26 E CB 1.812 31.483 29.700 -0.049 0.000 1.062 26 E HN 0.307 nan 8.360 nan 0.000 0.401 27 L N 2.360 123.446 121.223 -0.228 0.000 2.410 27 L HA 0.185 4.525 4.340 -0.001 0.000 0.273 27 L C -0.038 176.758 176.870 -0.123 0.000 1.144 27 L CA -0.325 54.381 54.840 -0.224 0.000 0.863 27 L CB 0.385 42.194 42.059 -0.415 0.000 1.140 27 L HN 0.087 nan 8.230 nan 0.000 0.463 28 V N 2.557 122.425 119.914 -0.077 0.000 2.823 28 V HA 0.544 4.663 4.120 -0.001 0.000 0.312 28 V C -0.589 175.490 176.094 -0.024 0.000 1.072 28 V CA -0.609 61.669 62.300 -0.036 0.000 0.937 28 V CB 2.278 34.084 31.823 -0.028 0.000 1.013 28 V HN 0.915 nan 8.190 nan 0.000 0.430 29 C N 3.022 122.318 119.300 -0.006 0.000 3.090 29 C HA 0.536 4.995 4.460 -0.001 0.000 0.347 29 C C 0.599 175.593 174.990 0.007 0.000 1.147 29 C CA -0.414 58.604 59.018 -0.000 0.000 1.305 29 C CB 0.333 28.076 27.740 0.006 0.000 1.692 29 C HN 1.213 nan 8.230 nan 0.000 0.506 30 C N 4.695 123.998 119.300 0.006 0.000 4.235 30 C HA -0.175 4.284 4.460 -0.001 0.000 0.301 30 C C 0.793 175.788 174.990 0.008 0.000 1.409 30 C CA 1.661 60.684 59.018 0.008 0.000 2.024 30 C CB -3.037 24.711 27.740 0.013 0.000 1.286 30 C HN 1.227 nan 8.230 nan 0.000 0.746 31 N N -1.485 117.218 118.700 0.004 0.000 2.753 31 N HA -0.254 4.485 4.740 -0.001 0.000 0.251 31 N C -0.172 175.342 175.510 0.006 0.000 1.097 31 N CA 1.520 54.572 53.050 0.004 0.000 0.786 31 N CB -0.556 37.934 38.487 0.004 0.000 1.137 31 N HN 1.034 nan 8.380 nan 0.000 0.566 32 Q N -1.153 118.652 119.800 0.009 0.000 2.418 32 Q HA 0.535 4.874 4.340 -0.001 0.000 0.282 32 Q C -1.917 174.093 176.000 0.017 0.000 1.044 32 Q CA -1.034 54.777 55.803 0.014 0.000 0.813 32 Q CB 1.361 30.110 28.738 0.019 0.000 1.428 32 Q HN -0.086 nan 8.270 nan 0.000 0.402 33 D N 2.045 122.458 120.400 0.022 0.000 2.493 33 D HA 0.095 4.735 4.640 -0.001 0.000 0.240 33 D C -0.167 176.168 176.300 0.058 0.000 1.142 33 D CA 0.766 54.784 54.000 0.030 0.000 0.872 33 D CB 0.500 41.324 40.800 0.040 0.000 1.173 33 D HN 0.389 nan 8.370 nan 0.000 0.467 34 M N 1.762 121.403 119.600 0.068 0.000 2.243 34 M HA 0.041 4.520 4.480 -0.001 0.000 0.341 34 M C 0.719 177.163 176.300 0.240 0.000 1.130 34 M CA 0.122 55.503 55.300 0.135 0.000 1.162 34 M CB 0.623 33.301 32.600 0.130 0.000 1.497 34 M HN 0.149 nan 8.290 nan 0.000 0.456 35 K N 2.830 123.341 120.400 0.185 0.000 2.276 35 K HA 0.251 4.570 4.320 -0.001 0.000 0.283 35 K C -1.058 175.566 176.600 0.041 0.000 1.044 35 K CA -0.664 55.697 56.287 0.123 0.000 0.944 35 K CB 0.729 33.269 32.500 0.066 0.000 1.012 35 K HN 0.511 nan 8.250 nan 0.000 0.472 36 L N 5.713 126.875 121.223 -0.101 0.000 2.361 36 L HA 0.160 4.499 4.340 -0.001 0.000 0.278 36 L C -0.508 176.224 176.870 -0.231 0.000 1.113 36 L CA 0.320 54.871 54.840 -0.481 0.000 0.849 36 L CB 0.595 42.420 42.059 -0.390 0.000 1.155 36 L HN 0.661 nan 8.230 nan 0.000 0.452 37 M N 4.508 123.988 119.600 -0.201 0.000 2.974 37 M HA 0.220 4.700 4.480 -0.001 0.000 0.301 37 M C 0.202 176.528 176.300 0.045 0.000 1.409 37 M CA 0.201 55.491 55.300 -0.017 0.000 1.515 37 M CB -0.771 31.874 32.600 0.075 0.000 1.163 37 M HN 0.562 nan 8.290 nan 0.000 0.520 38 S N 1.996 117.664 115.700 -0.053 0.000 2.549 38 S HA 0.188 4.657 4.470 -0.001 0.000 0.279 38 S C 0.324 174.823 174.600 -0.168 0.000 1.321 38 S CA -0.498 57.647 58.200 -0.092 0.000 1.054 38 S CB 0.505 63.636 63.200 -0.115 0.000 0.899 38 S HN 0.475 nan 8.310 nan 0.000 0.497 39 E N 2.699 122.754 120.200 -0.240 0.000 2.392 39 E HA 0.151 4.501 4.350 -0.001 0.000 0.264 39 E C 0.203 176.525 176.600 -0.464 0.000 1.024 39 E CA -0.207 55.948 56.400 -0.409 0.000 0.903 39 E CB 0.100 29.550 29.700 -0.417 0.000 0.963 39 E HN 0.478 nan 8.360 nan 0.000 0.432 40 N N 1.201 119.415 118.700 -0.811 0.000 2.727 40 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 40 N C 0.221 175.356 175.510 -0.624 0.000 1.048 40 N CA 1.440 53.937 53.050 -0.922 0.000 0.714 40 N CB -1.923 36.375 38.487 -0.314 0.000 0.959 40 N HN 0.706 nan 8.380 nan 0.000 0.544 41 T N -5.403 108.783 114.554 -0.614 0.000 2.969 41 T HA 0.240 4.590 4.350 -0.001 0.000 0.250 41 T C 0.763 175.313 174.700 -0.250 0.000 1.021 41 T CA 0.039 61.945 62.100 -0.324 0.000 1.003 41 T CB 0.515 69.246 68.868 -0.228 0.000 1.040 41 T HN -0.000 nan 8.240 nan 0.000 0.492 42 V N 3.161 122.876 119.914 -0.332 0.000 2.686 42 V HA 0.277 4.396 4.120 -0.001 0.000 0.295 42 V C 0.271 176.408 176.094 0.071 0.000 1.055 42 V CA -0.585 61.663 62.300 -0.087 0.000 1.050 42 V CB 1.033 32.854 31.823 -0.003 0.000 0.984 42 V HN 0.422 nan 8.190 nan 0.000 0.482 43 D N 3.663 124.109 120.400 0.076 0.000 2.470 43 D HA 0.488 5.127 4.640 -0.001 0.000 0.226 43 D C -0.007 176.344 176.300 0.085 0.000 1.196 43 D CA 0.329 54.382 54.000 0.088 0.000 0.979 43 D CB 0.111 40.940 40.800 0.048 0.000 1.059 43 D HN 0.782 nan 8.370 nan 0.000 0.515 44 A N 2.092 124.974 122.820 0.105 0.000 2.532 44 A HA 0.794 5.114 4.320 -0.001 0.000 0.290 44 A C -0.579 176.934 177.584 -0.119 0.000 1.143 44 A CA -0.548 51.406 52.037 -0.139 0.000 0.728 44 A CB 1.108 19.809 19.000 -0.499 0.000 1.317 44 A HN 0.513 nan 8.150 nan 0.000 0.414 45 A N 0.595 123.334 122.820 -0.136 0.000 2.505 45 A HA 0.407 4.727 4.320 -0.001 0.000 0.271 45 A C 1.165 178.680 177.584 -0.115 0.000 1.112 45 A CA 0.348 52.339 52.037 -0.076 0.000 0.781 45 A CB -0.365 18.591 19.000 -0.074 0.000 1.059 45 A HN 0.856 nan 8.150 nan 0.000 0.508 46 K N 1.404 121.730 120.400 -0.123 0.000 2.097 46 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 46 K C 2.037 178.542 176.600 -0.158 0.000 1.049 46 K CA 1.658 57.847 56.287 -0.164 0.000 0.933 46 K CB -0.341 32.155 32.500 -0.006 0.000 0.717 46 K HN 1.002 nan 8.250 nan 0.000 0.442 47 E N 0.770 120.903 120.200 -0.113 0.000 2.338 47 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 47 E C 1.203 177.710 176.600 -0.155 0.000 1.007 47 E CA 1.334 57.671 56.400 -0.105 0.000 0.849 47 E CB -0.099 29.555 29.700 -0.077 0.000 0.774 47 E HN 0.395 nan 8.360 nan 0.000 0.506 48 K N -0.825 119.438 120.400 -0.229 0.000 2.355 48 K HA 0.143 4.462 4.320 -0.001 0.000 0.198 48 K C 0.845 177.112 176.600 -0.556 0.000 1.039 48 K CA 0.236 56.320 56.287 -0.338 0.000 1.075 48 K CB 0.353 32.615 32.500 -0.396 0.000 0.870 48 K HN 0.205 nan 8.250 nan 0.000 0.540 49 H N -1.057 117.726 119.070 -0.478 0.000 2.800 49 H HA 0.146 4.702 4.556 -0.001 0.000 0.257 49 H C -0.035 174.966 175.328 -0.544 0.000 0.967 49 H CA -0.238 55.336 56.048 -0.790 0.000 1.192 49 H CB 0.839 29.481 29.762 -1.868 0.000 1.441 49 H HN -0.212 nan 8.280 nan 0.000 0.461 50 V N 4.545 124.312 119.914 -0.245 0.000 2.479 50 V HA 0.089 4.209 4.120 -0.001 0.000 0.281 50 V C -2.069 174.024 176.094 -0.002 0.000 1.031 50 V CA -1.458 60.853 62.300 0.019 0.000 1.038 50 V CB 0.704 32.564 31.823 0.063 0.000 0.981 50 V HN 0.108 nan 8.190 nan 0.000 0.478 51 P HA 0.131 nan 4.420 nan 0.000 0.269 51 P C -0.697 176.619 177.300 0.027 0.000 1.209 51 P CA 0.020 63.139 63.100 0.031 0.000 0.776 51 P CB 0.560 32.295 31.700 0.059 0.000 0.876 52 V N 5.053 124.983 119.914 0.026 0.000 2.384 52 V HA 0.330 4.450 4.120 -0.001 0.000 0.287 52 V C 0.305 176.431 176.094 0.054 0.000 1.020 52 V CA -0.428 61.890 62.300 0.030 0.000 0.850 52 V CB 1.098 32.932 31.823 0.020 0.000 0.987 52 V HN 0.381 nan 8.190 nan 0.000 0.436 53 I N 4.519 125.123 120.570 0.056 0.000 2.331 53 I HA 0.443 4.612 4.170 -0.001 0.000 0.292 53 I C 0.185 176.382 176.117 0.133 0.000 0.998 53 I CA -0.079 61.275 61.300 0.090 0.000 1.267 53 I CB 1.235 39.252 38.000 0.029 0.000 1.386 53 I HN 0.658 nan 8.210 nan 0.000 0.476 54 E N 6.766 127.075 120.200 0.181 0.000 2.199 54 E HA 0.242 4.592 4.350 -0.001 0.000 0.265 54 E C -0.894 175.826 176.600 0.201 0.000 0.882 54 E CA -0.946 55.547 56.400 0.156 0.000 0.759 54 E CB 1.379 31.136 29.700 0.095 0.000 1.148 54 E HN 0.263 nan 8.360 nan 0.000 0.412 55 K N 5.108 125.591 120.400 0.139 0.000 2.322 55 K HA 0.265 4.584 4.320 -0.001 0.000 0.283 55 K C -0.085 176.467 176.600 -0.080 0.000 1.042 55 K CA -0.077 56.186 56.287 -0.040 0.000 0.958 55 K CB 0.114 32.589 32.500 -0.042 0.000 0.984 55 K HN 0.612 nan 8.250 nan 0.000 0.473 56 I N -1.255 119.218 120.570 -0.160 0.000 3.239 56 I HA 0.376 4.546 4.170 -0.001 0.000 0.314 56 I C -0.154 175.894 176.117 -0.116 0.000 1.126 56 I CA -1.148 60.098 61.300 -0.090 0.000 0.973 56 I CB 1.594 39.572 38.000 -0.036 0.000 1.252 56 I HN 0.254 nan 8.210 nan 0.000 0.463 57 D N 2.113 122.473 120.400 -0.066 0.000 2.368 57 D HA 0.304 4.944 4.640 -0.001 0.000 0.268 57 D C 1.057 177.326 176.300 -0.052 0.000 1.298 57 D CA 1.772 55.739 54.000 -0.055 0.000 0.938 57 D CB 0.233 41.015 40.800 -0.031 0.000 1.101 57 D HN 0.989 nan 8.370 nan 0.000 0.509 58 G N 2.107 110.867 108.800 -0.067 0.000 2.176 58 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.253 58 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.253 58 G C 0.679 175.556 174.900 -0.039 0.000 0.979 58 G CA 0.107 45.184 45.100 -0.038 0.000 0.641 58 G HN 1.139 nan 8.290 nan 0.000 0.530 59 G N -1.494 107.226 108.800 -0.134 0.000 2.539 59 G HA2 0.598 4.557 3.960 -0.001 0.000 0.138 59 G HA3 0.598 4.557 3.960 -0.001 0.000 0.138 59 G C -1.490 173.177 174.900 -0.389 0.000 1.148 59 G CA 0.015 45.039 45.100 -0.126 0.000 1.057 59 G HN 0.818 nan 8.290 nan 0.000 0.511 60 Y N 0.021 120.408 120.300 0.146 0.000 2.534 60 Y HA 0.694 5.243 4.550 -0.001 0.000 0.345 60 Y C -0.058 175.941 175.900 0.166 0.000 1.031 60 Y CA -0.807 57.380 58.100 0.144 0.000 1.022 60 Y CB 2.692 41.245 38.460 0.154 0.000 1.292 60 Y HN 0.531 nan 8.280 nan 0.000 0.459 61 K N 2.086 122.652 120.400 0.277 0.000 2.244 61 K HA 0.789 5.109 4.320 -0.001 0.000 0.260 61 K C -1.930 174.788 176.600 0.197 0.000 0.951 61 K CA -0.580 55.811 56.287 0.173 0.000 0.826 61 K CB 1.324 33.878 32.500 0.089 0.000 1.108 61 K HN 0.532 nan 8.250 nan 0.000 0.433 62 V N 4.947 124.975 119.914 0.191 0.000 2.495 62 V HA 0.401 4.520 4.120 -0.001 0.000 0.298 62 V C -0.753 175.403 176.094 0.104 0.000 1.031 62 V CA -0.779 61.626 62.300 0.175 0.000 0.871 62 V CB 1.476 33.460 31.823 0.269 0.000 0.988 62 V HN 0.857 nan 8.190 nan 0.000 0.432 63 K N 3.122 123.563 120.400 0.068 0.000 2.375 63 K HA 0.871 5.191 4.320 -0.001 0.000 0.249 63 K C -1.754 174.851 176.600 0.009 0.000 0.942 63 K CA -0.854 55.452 56.287 0.032 0.000 0.806 63 K CB 2.554 35.065 32.500 0.019 0.000 1.227 63 K HN 0.286 nan 8.250 nan 0.000 0.430 64 V N 2.414 122.317 119.914 -0.018 0.000 2.349 64 V HA 0.475 4.594 4.120 -0.001 0.000 0.284 64 V C 0.135 176.178 176.094 -0.084 0.000 1.014 64 V CA -0.242 62.017 62.300 -0.068 0.000 0.826 64 V CB 0.700 32.458 31.823 -0.109 0.000 1.009 64 V HN 1.067 nan 8.190 nan 0.000 0.431 65 G N 2.751 111.489 108.800 -0.103 0.000 3.356 65 G HA2 0.571 4.531 3.960 -0.001 0.000 0.178 65 G HA3 0.571 4.531 3.960 -0.001 0.000 0.178 65 G C 1.111 175.974 174.900 -0.062 0.000 1.175 65 G CA 0.349 45.393 45.100 -0.094 0.000 0.840 65 G HN 0.673 nan 8.290 nan 0.000 0.658 66 A N -1.165 121.619 122.820 -0.060 0.000 1.940 66 A HA 0.296 4.616 4.320 -0.001 0.000 0.219 66 A C 0.869 178.424 177.584 -0.048 0.000 1.176 66 A CA 1.308 53.321 52.037 -0.041 0.000 0.631 66 A CB -0.508 18.470 19.000 -0.037 0.000 0.814 66 A HN 0.530 nan 8.150 nan 0.000 0.446 67 V N -0.044 119.828 119.914 -0.070 0.000 2.459 67 V HA 0.567 4.686 4.120 -0.001 0.000 0.295 67 V C 0.543 176.585 176.094 -0.087 0.000 1.029 67 V CA -0.823 61.432 62.300 -0.074 0.000 0.874 67 V CB 1.023 32.794 31.823 -0.087 0.000 0.985 67 V HN 0.510 nan 8.190 nan 0.000 0.438 68 A N 4.124 126.902 122.820 -0.070 0.000 2.566 68 A HA 0.105 4.424 4.320 -0.001 0.000 0.245 68 A C 0.339 177.867 177.584 -0.094 0.000 1.056 68 A CA 0.249 52.249 52.037 -0.062 0.000 0.757 68 A CB -0.386 18.586 19.000 -0.046 0.000 0.979 68 A HN 0.941 nan 8.150 nan 0.000 0.508 69 H N 3.224 122.175 119.070 -0.198 0.000 2.629 69 H HA 0.274 4.829 4.556 -0.001 0.000 0.357 69 H C -2.352 172.843 175.328 -0.221 0.000 1.121 69 H CA -1.469 54.411 56.048 -0.281 0.000 1.406 69 H CB 0.763 30.302 29.762 -0.372 0.000 1.456 69 H HN 0.360 nan 8.280 nan 0.000 0.579 70 P HA 0.003 nan 4.420 nan 0.000 0.268 70 P C -0.119 177.158 177.300 -0.038 0.000 1.208 70 P CA 0.170 63.076 63.100 -0.323 0.000 0.777 70 P CB 0.488 31.892 31.700 -0.493 0.000 0.875 71 M N 1.336 120.946 119.600 0.016 0.000 3.124 71 M HA 0.226 4.706 4.480 -0.001 0.000 0.298 71 M C -0.340 175.987 176.300 0.045 0.000 1.403 71 M CA -0.211 55.150 55.300 0.101 0.000 0.651 71 M CB 0.289 32.934 32.600 0.074 0.000 1.412 71 M HN 0.262 nan 8.290 nan 0.000 0.477 72 E N 0.591 120.836 120.200 0.075 0.000 2.250 72 E HA 0.283 4.632 4.350 -0.001 0.000 0.265 72 E C 0.798 177.420 176.600 0.036 0.000 1.033 72 E CA -0.419 56.010 56.400 0.048 0.000 0.888 72 E CB 1.397 31.148 29.700 0.085 0.000 1.151 72 E HN 0.206 nan 8.360 nan 0.000 0.412 73 E N 1.038 121.232 120.200 -0.010 0.000 2.097 73 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 73 E C 1.089 177.762 176.600 0.122 0.000 1.000 73 E CA 1.390 57.771 56.400 -0.033 0.000 0.804 73 E CB 0.076 29.768 29.700 -0.014 0.000 0.740 73 E HN 0.341 nan 8.360 nan 0.000 0.454 74 K N -0.521 119.981 120.400 0.169 0.000 2.404 74 K HA 0.058 4.377 4.320 -0.001 0.000 0.194 74 K C 0.396 177.186 176.600 0.316 0.000 1.023 74 K CA 0.087 56.499 56.287 0.208 0.000 1.094 74 K CB 0.414 32.988 32.500 0.123 0.000 0.841 74 K HN 0.158 nan 8.250 nan 0.000 0.523 75 H N -0.036 119.192 119.070 0.263 0.000 3.287 75 H HA 0.113 4.669 4.556 -0.001 0.000 0.329 75 H C -1.870 173.707 175.328 0.415 0.000 1.130 75 H CA -0.901 55.303 56.048 0.260 0.000 1.593 75 H CB 0.746 30.599 29.762 0.150 0.000 1.916 75 H HN -0.005 nan 8.280 nan 0.000 0.503 76 Y N 2.745 123.157 120.300 0.186 0.000 2.689 76 Y HA 0.442 4.991 4.550 -0.001 0.000 0.333 76 Y C -1.919 173.976 175.900 -0.009 0.000 1.208 76 Y CA -1.713 56.435 58.100 0.080 0.000 1.055 76 Y CB 0.659 39.163 38.460 0.074 0.000 1.304 76 Y HN 0.195 nan 8.280 nan 0.000 0.455 77 I N 3.228 123.742 120.570 -0.093 0.000 2.337 77 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 77 I C 0.846 176.885 176.117 -0.131 0.000 1.046 77 I CA 0.091 61.231 61.300 -0.267 0.000 1.324 77 I CB 1.061 38.931 38.000 -0.217 0.000 1.409 77 I HN 0.875 nan 8.210 nan 0.000 0.494 78 Q N 5.091 124.714 119.800 -0.295 0.000 2.230 78 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 78 Q C -0.526 175.718 176.000 0.408 0.000 0.963 78 Q CA 1.265 57.088 55.803 0.032 0.000 0.866 78 Q CB 0.280 29.051 28.738 0.054 0.000 0.931 78 Q HN 0.787 nan 8.270 nan 0.000 0.452 79 W N -1.514 119.879 121.300 0.155 0.000 3.057 79 W HA 0.601 5.261 4.660 -0.000 0.000 0.328 79 W C -2.119 174.440 176.519 0.067 0.000 1.232 79 W CA -0.959 56.417 57.345 0.052 0.000 1.187 79 W CB 0.385 29.730 29.460 -0.191 0.000 1.417 79 W HN -0.297 nan 8.180 nan 0.000 0.569 80 I N 2.083 122.863 120.570 0.350 0.000 2.498 80 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 80 I C -0.644 175.729 176.117 0.428 0.000 1.032 80 I CA -0.965 60.535 61.300 0.333 0.000 1.073 80 I CB 2.153 40.333 38.000 0.300 0.000 1.251 80 I HN 0.621 nan 8.210 nan 0.000 0.426 81 E N 6.016 126.404 120.200 0.314 0.000 2.266 81 E HA 0.562 4.911 4.350 -0.001 0.000 0.268 81 E C -1.964 174.547 176.600 -0.149 0.000 0.879 81 E CA -0.826 55.637 56.400 0.106 0.000 0.762 81 E CB 2.663 32.465 29.700 0.170 0.000 1.199 81 E HN 0.415 nan 8.360 nan 0.000 0.422 82 L N 5.270 126.196 121.223 -0.496 0.000 2.333 82 L HA 0.465 4.805 4.340 -0.001 0.000 0.280 82 L C -1.639 174.994 176.870 -0.395 0.000 1.004 82 L CA -0.464 54.033 54.840 -0.573 0.000 0.820 82 L CB 1.329 42.743 42.059 -1.075 0.000 1.247 82 L HN 0.576 nan 8.230 nan 0.000 0.416 83 L N 5.378 126.432 121.223 -0.282 0.000 2.313 83 L HA 0.896 5.235 4.340 -0.001 0.000 0.283 83 L C -0.367 176.359 176.870 -0.240 0.000 1.013 83 L CA -0.621 54.085 54.840 -0.223 0.000 0.816 83 L CB 1.663 43.641 42.059 -0.135 0.000 1.236 83 L HN 0.770 nan 8.230 nan 0.000 0.419 84 A N 2.834 125.508 122.820 -0.243 0.000 2.442 84 A HA 0.565 4.884 4.320 -0.001 0.000 0.284 84 A C -0.161 177.333 177.584 -0.150 0.000 1.058 84 A CA -0.567 51.350 52.037 -0.200 0.000 0.738 84 A CB 0.779 19.642 19.000 -0.229 0.000 1.242 84 A HN 0.938 nan 8.150 nan 0.000 0.421 85 D N 1.925 122.265 120.400 -0.100 0.000 3.927 85 D HA -0.244 4.395 4.640 -0.001 0.000 0.142 85 D C -0.294 175.966 176.300 -0.067 0.000 0.830 85 D CA 1.647 55.607 54.000 -0.068 0.000 1.091 85 D CB -0.579 40.189 40.800 -0.053 0.000 0.495 85 D HN 0.529 nan 8.370 nan 0.000 0.489 86 D N 1.849 122.215 120.400 -0.057 0.000 2.427 86 D HA 0.217 4.856 4.640 -0.001 0.000 0.224 86 D C -0.171 176.100 176.300 -0.048 0.000 1.157 86 D CA 0.189 54.164 54.000 -0.042 0.000 0.828 86 D CB 0.173 40.962 40.800 -0.018 0.000 0.974 86 D HN 0.174 nan 8.370 nan 0.000 0.498 87 K N -0.228 120.107 120.400 -0.108 0.000 2.164 87 K HA 0.534 4.854 4.320 -0.001 0.000 0.258 87 K C -0.758 175.734 176.600 -0.180 0.000 0.951 87 K CA -0.509 55.683 56.287 -0.159 0.000 0.844 87 K CB 2.249 34.511 32.500 -0.396 0.000 1.099 87 K HN -0.112 nan 8.250 nan 0.000 0.435 88 C N 3.577 122.852 119.300 -0.043 0.000 2.654 88 C HA 0.340 4.800 4.460 -0.001 0.000 0.315 88 C C -1.189 173.918 174.990 0.194 0.000 1.054 88 C CA -1.158 57.852 59.018 -0.013 0.000 1.419 88 C CB -0.709 27.031 27.740 -0.000 0.000 1.889 88 C HN 0.628 nan 8.230 nan 0.000 0.447 89 Y N 1.567 121.776 120.300 -0.152 0.000 2.328 89 Y HA 0.574 5.123 4.550 -0.001 0.000 0.337 89 Y C 0.835 176.681 175.900 -0.089 0.000 1.008 89 Y CA -0.566 57.475 58.100 -0.099 0.000 1.129 89 Y CB 1.407 39.797 38.460 -0.117 0.000 1.185 89 Y HN 0.473 nan 8.280 nan 0.000 0.476 90 T N 3.738 118.380 114.554 0.147 0.000 2.841 90 T HA 0.365 4.714 4.350 -0.001 0.000 0.283 90 T C -0.802 173.934 174.700 0.059 0.000 1.000 90 T CA -0.828 61.282 62.100 0.016 0.000 0.977 90 T CB 1.641 70.304 68.868 -0.341 0.000 0.979 90 T HN 0.412 nan 8.240 nan 0.000 0.446 91 Q N 2.744 122.621 119.800 0.127 0.000 2.357 91 Q HA 0.537 4.876 4.340 -0.001 0.000 0.266 91 Q C -1.638 174.400 176.000 0.062 0.000 1.021 91 Q CA -0.497 55.368 55.803 0.104 0.000 0.784 91 Q CB 0.268 29.061 28.738 0.091 0.000 1.243 91 Q HN 0.505 nan 8.270 nan 0.000 0.465 92 F N 3.326 123.409 119.950 0.222 0.000 2.389 92 F HA 0.443 4.969 4.527 -0.001 0.000 0.337 92 F C 0.108 176.040 175.800 0.221 0.000 1.112 92 F CA -0.164 57.996 58.000 0.267 0.000 1.192 92 F CB 0.642 39.759 39.000 0.194 0.000 1.185 92 F HN 0.435 nan 8.300 nan 0.000 0.552 93 L N 2.024 123.518 121.223 0.451 0.000 2.256 93 L HA 0.642 4.982 4.340 -0.001 0.000 0.261 93 L C -0.631 176.441 176.870 0.337 0.000 1.022 93 L CA -1.171 53.860 54.840 0.318 0.000 0.828 93 L CB 2.208 44.425 42.059 0.263 0.000 1.374 93 L HN 0.474 nan 8.230 nan 0.000 0.436 94 K N 0.248 120.768 120.400 0.200 0.000 2.477 94 K HA 0.477 4.797 4.320 -0.001 0.000 0.255 94 K C -2.701 173.851 176.600 -0.080 0.000 0.952 94 K CA -1.877 54.437 56.287 0.046 0.000 0.826 94 K CB 2.234 34.742 32.500 0.013 0.000 1.331 94 K HN 0.160 nan 8.250 nan 0.000 0.437 95 P HA -0.035 nan 4.420 nan 0.000 0.266 95 P C 0.551 177.788 177.300 -0.105 0.000 1.195 95 P CA 1.095 64.034 63.100 -0.268 0.000 0.768 95 P CB 0.486 31.957 31.700 -0.382 0.000 0.838 96 G N 1.301 110.073 108.800 -0.047 0.000 2.254 96 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.225 96 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.225 96 G C 0.195 175.092 174.900 -0.005 0.000 1.003 96 G CA -0.329 44.755 45.100 -0.025 0.000 0.622 96 G HN 0.554 nan 8.290 nan 0.000 0.507 97 Q N 0.523 120.329 119.800 0.010 0.000 2.249 97 Q HA 0.685 5.024 4.340 -0.001 0.000 0.226 97 Q C 0.531 176.548 176.000 0.029 0.000 0.983 97 Q CA -0.067 55.751 55.803 0.024 0.000 0.930 97 Q CB 1.239 30.004 28.738 0.045 0.000 1.193 97 Q HN 0.741 nan 8.270 nan 0.000 0.508 98 A N 2.094 124.928 122.820 0.023 0.000 2.354 98 A HA 0.329 4.649 4.320 -0.001 0.000 0.269 98 A C -2.086 175.516 177.584 0.030 0.000 1.109 98 A CA -1.350 50.698 52.037 0.018 0.000 0.800 98 A CB -0.059 18.946 19.000 0.007 0.000 1.045 98 A HN 0.472 nan 8.150 nan 0.000 0.489 99 P HA 0.161 nan 4.420 nan 0.000 0.230 99 P C -0.878 176.433 177.300 0.018 0.000 1.791 99 P CA 0.319 63.434 63.100 0.026 0.000 1.020 99 P CB -0.583 31.128 31.700 0.018 0.000 1.977 100 E N 0.890 121.104 120.200 0.023 0.000 2.423 100 E HA 0.806 5.156 4.350 -0.001 0.000 0.280 100 E C -1.902 174.692 176.600 -0.009 0.000 1.030 100 E CA -1.395 55.015 56.400 0.017 0.000 0.812 100 E CB 1.667 31.371 29.700 0.007 0.000 1.313 100 E HN 0.070 nan 8.360 nan 0.000 0.456 101 A N 0.848 123.641 122.820 -0.044 0.000 2.574 101 A HA 0.612 4.931 4.320 -0.001 0.000 0.297 101 A C -1.511 175.866 177.584 -0.346 0.000 1.062 101 A CA -0.709 51.189 52.037 -0.231 0.000 0.686 101 A CB 2.013 20.841 19.000 -0.288 0.000 1.285 101 A HN 0.338 nan 8.150 nan 0.000 0.403 102 V N 1.494 121.120 119.914 -0.480 0.000 2.495 102 V HA 0.651 4.771 4.120 -0.001 0.000 0.298 102 V C -1.340 174.462 176.094 -0.486 0.000 1.031 102 V CA -0.239 61.873 62.300 -0.313 0.000 0.871 102 V CB 1.089 32.835 31.823 -0.129 0.000 0.988 102 V HN 0.671 nan 8.190 nan 0.000 0.432 103 F N 4.497 124.540 119.950 0.154 0.000 2.477 103 F HA 0.574 5.100 4.527 -0.001 0.000 0.335 103 F C -0.076 175.844 175.800 0.199 0.000 1.130 103 F CA -0.682 57.444 58.000 0.210 0.000 0.948 103 F CB 1.598 40.765 39.000 0.278 0.000 1.154 103 F HN 0.174 nan 8.300 nan 0.000 0.439 104 L N 5.615 127.041 121.223 0.337 0.000 2.261 104 L HA 0.619 4.959 4.340 -0.001 0.000 0.289 104 L C -0.400 176.649 176.870 0.299 0.000 1.059 104 L CA -0.248 54.730 54.840 0.230 0.000 0.816 104 L CB 1.039 43.184 42.059 0.142 0.000 1.191 104 L HN 0.659 nan 8.230 nan 0.000 0.431 105 I N 1.542 122.251 120.570 0.232 0.000 2.882 105 I HA 0.348 4.518 4.170 -0.001 0.000 0.298 105 I C -0.602 175.590 176.117 0.126 0.000 1.462 105 I CA -0.309 61.109 61.300 0.198 0.000 1.000 105 I CB 2.300 40.401 38.000 0.169 0.000 1.340 105 I HN 0.585 nan 8.210 nan 0.000 0.462 106 E N 5.201 125.454 120.200 0.089 0.000 2.070 106 E HA 0.778 5.127 4.350 -0.001 0.000 0.261 106 E C -0.905 175.734 176.600 0.066 0.000 0.926 106 E CA -0.021 56.417 56.400 0.064 0.000 0.760 106 E CB 1.474 31.201 29.700 0.045 0.000 1.133 106 E HN 0.996 nan 8.360 nan 0.000 0.420 107 A N 0.875 123.766 122.820 0.118 0.000 2.500 107 A HA 0.731 5.051 4.320 -0.001 0.000 0.291 107 A C 0.886 178.575 177.584 0.175 0.000 1.048 107 A CA 0.182 52.279 52.037 0.100 0.000 0.791 107 A CB 0.928 19.952 19.000 0.040 0.000 1.309 107 A HN 1.374 nan 8.150 nan 0.000 0.397 108 A N 1.479 124.361 122.820 0.103 0.000 1.897 108 A HA 0.242 4.562 4.320 -0.001 0.000 0.215 108 A C 1.361 179.003 177.584 0.096 0.000 1.181 108 A CA 1.907 54.014 52.037 0.116 0.000 0.620 108 A CB -0.109 18.927 19.000 0.059 0.000 0.821 108 A HN 1.237 nan 8.150 nan 0.000 0.443 109 K N 0.055 120.467 120.400 0.019 0.000 2.274 109 K HA 0.573 4.892 4.320 -0.001 0.000 0.262 109 K C -0.847 175.681 176.600 -0.120 0.000 0.961 109 K CA 0.054 56.316 56.287 -0.042 0.000 0.833 109 K CB 0.694 33.173 32.500 -0.035 0.000 1.102 109 K HN 0.977 nan 8.250 nan 0.000 0.436 110 V N 0.534 120.321 119.914 -0.212 0.000 3.078 110 V HA 0.817 4.936 4.120 -0.001 0.000 0.311 110 V C -0.932 175.021 176.094 -0.236 0.000 1.138 110 V CA -0.820 61.305 62.300 -0.291 0.000 1.007 110 V CB 2.240 33.734 31.823 -0.549 0.000 1.045 110 V HN 0.517 nan 8.190 nan 0.000 0.432 111 V N 1.906 121.694 119.914 -0.210 0.000 2.540 111 V HA 0.890 5.009 4.120 -0.001 0.000 0.302 111 V C 0.390 176.393 176.094 -0.153 0.000 1.035 111 V CA 0.096 62.306 62.300 -0.149 0.000 0.873 111 V CB 1.506 33.262 31.823 -0.112 0.000 0.992 111 V HN 1.465 nan 8.190 nan 0.000 0.428 112 A N 5.940 128.697 122.820 -0.104 0.000 2.330 112 A HA 0.908 5.228 4.320 -0.001 0.000 0.327 112 A C -0.255 177.331 177.584 0.003 0.000 1.155 112 A CA -0.709 51.292 52.037 -0.060 0.000 0.803 112 A CB 1.061 20.049 19.000 -0.020 0.000 1.208 112 A HN 0.817 nan 8.150 nan 0.000 0.477 113 R N 0.386 120.922 120.500 0.059 0.000 2.807 113 R HA 0.812 5.152 4.340 -0.001 0.000 0.276 113 R C -0.804 175.617 176.300 0.202 0.000 0.979 113 R CA -0.611 55.563 56.100 0.123 0.000 0.928 113 R CB 2.538 32.944 30.300 0.177 0.000 1.191 113 R HN 0.910 nan 8.270 nan 0.000 0.471 114 A N 1.363 124.312 122.820 0.214 0.000 2.572 114 A HA 0.582 4.901 4.320 -0.001 0.000 0.295 114 A C -2.126 175.498 177.584 0.067 0.000 1.072 114 A CA -0.560 51.527 52.037 0.084 0.000 0.691 114 A CB 1.702 20.721 19.000 0.032 0.000 1.291 114 A HN 0.711 nan 8.150 nan 0.000 0.404 115 Y N 0.639 120.625 120.300 -0.522 0.000 2.346 115 Y HA 0.516 5.066 4.550 -0.001 0.000 0.332 115 Y C -0.383 175.202 175.900 -0.526 0.000 0.985 115 Y CA -0.682 57.045 58.100 -0.622 0.000 1.112 115 Y CB 1.635 39.162 38.460 -1.554 0.000 1.170 115 Y HN 1.007 nan 8.280 nan 0.000 0.447 116 C N 7.896 126.772 119.300 -0.708 0.000 2.319 116 C HA 0.261 4.720 4.460 -0.001 0.000 0.335 116 C C 1.407 176.049 174.990 -0.581 0.000 1.274 116 C CA -0.331 58.410 59.018 -0.463 0.000 1.806 116 C CB -0.291 27.416 27.740 -0.055 0.000 2.329 116 C HN 1.055 nan 8.230 nan 0.000 0.524 117 N N 4.886 123.393 118.700 -0.321 0.000 2.272 117 N HA -0.173 4.566 4.740 -0.001 0.000 0.185 117 N C 1.088 176.521 175.510 -0.127 0.000 1.014 117 N CA 1.823 54.792 53.050 -0.135 0.000 0.870 117 N CB -0.077 38.341 38.487 -0.116 0.000 0.975 117 N HN 0.711 nan 8.380 nan 0.000 0.433 118 I N 0.390 120.860 120.570 -0.168 0.000 2.729 118 I HA -0.010 4.159 4.170 -0.001 0.000 0.256 118 I C 1.008 176.874 176.117 -0.419 0.000 1.115 118 I CA 0.703 61.800 61.300 -0.338 0.000 1.446 118 I CB -1.210 36.413 38.000 -0.629 0.000 1.176 118 I HN 0.125 nan 8.210 nan 0.000 0.446 119 H N 0.842 119.898 119.070 -0.023 0.000 2.517 119 H HA 0.436 4.991 4.556 -0.001 0.000 0.282 119 H C 1.217 176.536 175.328 -0.014 0.000 1.023 119 H CA 0.468 56.495 56.048 -0.035 0.000 1.169 119 H CB 0.055 29.714 29.762 -0.172 0.000 1.454 119 H HN 0.418 nan 8.280 nan 0.000 0.556 120 G N 0.326 108.986 108.800 -0.233 0.000 2.584 120 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.229 120 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.229 120 G C -0.736 173.958 174.900 -0.343 0.000 1.320 120 G CA -0.495 44.374 45.100 -0.386 0.000 0.891 120 G HN 0.573 nan 8.290 nan 0.000 0.573 121 H N -0.591 118.317 119.070 -0.270 0.000 2.527 121 H HA 0.518 5.073 4.556 -0.001 0.000 0.321 121 H C -0.621 174.449 175.328 -0.431 0.000 1.087 121 H CA -0.565 55.425 56.048 -0.096 0.000 1.337 121 H CB 0.579 30.369 29.762 0.047 0.000 1.440 121 H HN 0.470 nan 8.280 nan 0.000 0.490 122 W N 3.878 125.173 121.300 -0.008 0.000 3.033 122 W HA 0.347 5.006 4.660 -0.001 0.000 0.336 122 W C -1.014 175.421 176.519 -0.140 0.000 1.173 122 W CA -0.759 56.532 57.345 -0.089 0.000 1.185 122 W CB 1.526 30.972 29.460 -0.024 0.000 1.425 122 W HN 0.544 nan 8.180 nan 0.000 0.536 123 K N 0.768 121.219 120.400 0.084 0.000 2.555 123 K HA 0.994 5.313 4.320 -0.001 0.000 0.279 123 K C -1.401 175.223 176.600 0.040 0.000 0.986 123 K CA -1.099 55.194 56.287 0.010 0.000 0.880 123 K CB 2.239 34.674 32.500 -0.109 0.000 1.474 123 K HN 0.584 nan 8.250 nan 0.000 0.433 124 A N 0.829 123.656 122.820 0.010 0.000 2.609 124 A HA 0.656 4.975 4.320 -0.001 0.000 0.291 124 A C -1.824 175.741 177.584 -0.032 0.000 1.096 124 A CA -0.747 51.293 52.037 0.005 0.000 0.684 124 A CB 1.654 20.669 19.000 0.024 0.000 1.282 124 A HN 0.938 nan 8.150 nan 0.000 0.412 125 E N 0.511 120.689 120.200 -0.035 0.000 2.408 125 E HA 0.601 4.950 4.350 -0.001 0.000 0.275 125 E C -0.939 175.632 176.600 -0.049 0.000 0.935 125 E CA -1.025 55.337 56.400 -0.062 0.000 0.775 125 E CB 1.494 31.157 29.700 -0.061 0.000 1.277 125 E HN 0.682 nan 8.360 nan 0.000 0.455 126 N N 0.000 118.659 118.700 -0.069 0.000 1.763 126 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 126 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 126 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667