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 3fz2_1_B DATA FIRST_RESID 3 DATA SEQUENCE HXKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEXXXSDTWQ AELHIEVFLP AQVPASELDA WXESRIYPVX SDIPALSDLI DATA SEQUENCE TSXVASGYDY RRDDDAGLWS SADLTYVITY E 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.298 175.328 -0.049 0.000 0.993 3 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 3 H CB 0.000 29.741 29.762 -0.036 0.000 1.292 6 H N -0.131 118.820 119.070 -0.197 0.000 2.387 6 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 6 H C 0.755 175.989 175.328 -0.157 0.000 1.099 6 H CA 1.646 57.574 56.048 -0.201 0.000 1.315 6 H CB 0.364 30.041 29.762 -0.143 0.000 1.380 6 H HN 0.204 nan 8.280 nan 0.000 0.513 7 T N 0.564 115.103 114.554 -0.024 0.000 2.777 7 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 7 T C 1.744 176.357 174.700 -0.146 0.000 1.040 7 T CA 1.151 63.177 62.100 -0.123 0.000 1.141 7 T CB -0.091 68.623 68.868 -0.256 0.000 0.868 7 T HN 0.481 nan 8.240 nan 0.000 0.444 8 E N 1.156 121.287 120.200 -0.114 0.000 2.058 8 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 8 E C 2.269 178.819 176.600 -0.084 0.000 0.997 8 E CA 0.957 57.309 56.400 -0.080 0.000 0.801 8 E CB -0.452 29.233 29.700 -0.024 0.000 0.746 8 E HN 0.400 nan 8.360 nan 0.000 0.450 9 L N 0.656 121.817 121.223 -0.102 0.000 1.990 9 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 9 L C 2.693 179.504 176.870 -0.098 0.000 1.072 9 L CA 1.570 56.336 54.840 -0.123 0.000 0.755 9 L CB -0.455 41.481 42.059 -0.204 0.000 0.889 9 L HN 0.087 nan 8.230 nan 0.000 0.432 10 R N -0.336 120.113 120.500 -0.085 0.000 2.092 10 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 10 R C 2.421 178.690 176.300 -0.052 0.000 1.119 10 R CA 1.138 57.207 56.100 -0.051 0.000 0.970 10 R CB -0.478 29.807 30.300 -0.025 0.000 0.864 10 R HN 0.361 nan 8.270 nan 0.000 0.440 11 A N 1.502 124.277 122.820 -0.074 0.000 1.933 11 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 11 A C 2.383 179.923 177.584 -0.073 0.000 1.175 11 A CA 1.649 53.638 52.037 -0.080 0.000 0.628 11 A CB -0.560 18.379 19.000 -0.101 0.000 0.814 11 A HN 0.382 nan 8.150 nan 0.000 0.444 12 A N -0.647 122.132 122.820 -0.069 0.000 1.933 12 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 12 A C 2.183 179.728 177.584 -0.066 0.000 1.175 12 A CA 1.784 53.783 52.037 -0.064 0.000 0.628 12 A CB -0.696 18.267 19.000 -0.061 0.000 0.814 12 A HN 0.390 nan 8.150 nan 0.000 0.444 13 V N -0.316 119.561 119.914 -0.060 0.000 2.407 13 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 13 V C 2.481 178.554 176.094 -0.034 0.000 1.041 13 V CA 1.498 63.771 62.300 -0.045 0.000 1.040 13 V CB -0.708 31.096 31.823 -0.032 0.000 0.671 13 V HN 0.533 nan 8.190 nan 0.000 0.455 14 L N -0.042 121.154 121.223 -0.045 0.000 2.083 14 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 14 L C 2.399 179.144 176.870 -0.209 0.000 1.083 14 L CA 1.530 56.313 54.840 -0.095 0.000 0.752 14 L CB -0.618 41.398 42.059 -0.072 0.000 0.899 14 L HN 0.352 nan 8.230 nan 0.000 0.433 15 D N 0.100 120.411 120.400 -0.148 0.000 2.084 15 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 15 D C 2.228 178.445 176.300 -0.139 0.000 0.990 15 D CA 1.610 55.520 54.000 -0.149 0.000 0.826 15 D CB -0.175 40.567 40.800 -0.097 0.000 0.971 15 D HN 0.309 nan 8.370 nan 0.000 0.453 16 A N 0.606 123.369 122.820 -0.094 0.000 1.933 16 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 16 A C 2.405 179.959 177.584 -0.050 0.000 1.175 16 A CA 0.974 52.973 52.037 -0.064 0.000 0.628 16 A CB -0.751 18.220 19.000 -0.048 0.000 0.814 16 A HN 0.214 nan 8.150 nan 0.000 0.444 17 L N -1.185 120.007 121.223 -0.053 0.000 2.156 17 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 17 L C 2.483 179.316 176.870 -0.063 0.000 1.095 17 L CA 1.314 56.180 54.840 0.043 0.000 0.770 17 L CB -0.429 41.753 42.059 0.204 0.000 0.914 17 L HN 0.443 nan 8.230 nan 0.000 0.439 18 E N -0.036 119.917 120.200 -0.412 0.000 2.152 18 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 18 E C 2.020 178.537 176.600 -0.139 0.000 0.983 18 E CA 0.556 56.646 56.400 -0.517 0.000 0.818 18 E CB 0.118 29.418 29.700 -0.665 0.000 0.758 18 E HN 0.269 nan 8.360 nan 0.000 0.467 19 K N 0.082 120.421 120.400 -0.102 0.000 1.988 19 K HA -0.333 3.987 4.320 -0.000 0.000 0.221 19 K C 2.354 178.953 176.600 -0.002 0.000 1.053 19 K CA 2.254 58.514 56.287 -0.044 0.000 0.959 19 K CB -0.382 32.093 32.500 -0.041 0.000 0.728 19 K HN 0.378 nan 8.250 nan 0.000 0.447 20 H N -0.584 118.496 119.070 0.016 0.000 2.290 20 H HA 0.047 4.603 4.556 -0.000 0.000 0.306 20 H C 1.065 176.430 175.328 0.062 0.000 1.049 20 H CA 1.470 57.536 56.048 0.029 0.000 1.288 20 H CB -1.725 28.050 29.762 0.022 0.000 1.406 20 H HN 0.673 nan 8.280 nan 0.000 0.515 21 D N 0.685 121.147 120.400 0.104 0.000 2.525 21 D HA 0.336 4.976 4.640 -0.000 0.000 0.235 21 D C 1.022 177.458 176.300 0.228 0.000 1.137 21 D CA 0.767 54.859 54.000 0.154 0.000 0.868 21 D CB -0.437 40.507 40.800 0.239 0.000 1.180 21 D HN 1.138 nan 8.370 nan 0.000 0.465 22 T N -1.756 112.912 114.554 0.189 0.000 3.460 22 T HA 0.499 4.849 4.350 -0.000 0.000 0.304 22 T C 0.987 175.809 174.700 0.203 0.000 0.991 22 T CA 0.432 62.651 62.100 0.197 0.000 0.975 22 T CB 0.273 69.212 68.868 0.118 0.000 1.196 22 T HN 0.899 nan 8.240 nan 0.000 0.490 23 G N 0.388 109.342 108.800 0.257 0.000 4.250 23 G HA2 0.667 4.627 3.960 -0.000 0.000 0.295 23 G HA3 0.667 4.627 3.960 -0.000 0.000 0.295 23 G C -0.007 175.094 174.900 0.336 0.000 1.081 23 G CA -0.041 45.226 45.100 0.279 0.000 0.854 23 G HN 0.832 nan 8.290 nan 0.000 0.524 24 A N -0.387 122.564 122.820 0.220 0.000 2.572 24 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 24 A C -0.449 177.028 177.584 -0.178 0.000 1.072 24 A CA -0.503 51.512 52.037 -0.037 0.000 0.691 24 A CB 1.234 20.154 19.000 -0.134 0.000 1.291 24 A HN 0.061 nan 8.150 nan 0.000 0.404 25 T N 2.114 116.569 114.554 -0.166 0.000 2.728 25 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 25 T C -0.692 173.963 174.700 -0.075 0.000 0.940 25 T CA 0.447 62.516 62.100 -0.053 0.000 1.013 25 T CB -0.533 68.368 68.868 0.055 0.000 0.912 25 T HN 0.300 nan 8.240 nan 0.000 0.484 26 F N 2.677 122.648 119.950 0.035 0.000 2.385 26 F HA 0.625 5.152 4.527 -0.000 0.000 0.336 26 F C -0.028 175.730 175.800 -0.071 0.000 1.100 26 F CA -1.166 56.898 58.000 0.106 0.000 1.116 26 F CB 0.799 39.840 39.000 0.068 0.000 1.166 26 F HN 0.418 nan 8.300 nan 0.000 0.511 27 F N 0.565 120.627 119.950 0.187 0.000 2.529 27 F HA 0.244 4.771 4.527 -0.000 0.000 0.320 27 F C -0.359 175.496 175.800 0.092 0.000 1.118 27 F CA -1.349 56.696 58.000 0.074 0.000 0.915 27 F CB 1.637 40.620 39.000 -0.029 0.000 1.161 27 F HN 0.310 nan 8.300 nan 0.000 0.445 28 D N 2.246 122.757 120.400 0.185 0.000 2.441 28 D HA 0.526 5.166 4.640 -0.000 0.000 0.221 28 D C 0.201 176.568 176.300 0.111 0.000 1.156 28 D CA 0.747 54.819 54.000 0.121 0.000 0.896 28 D CB 0.142 40.964 40.800 0.038 0.000 1.028 28 D HN 0.901 nan 8.370 nan 0.000 0.509 29 G N 2.692 111.582 108.800 0.151 0.000 2.497 29 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 29 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 29 G C -0.875 174.007 174.900 -0.030 0.000 1.288 29 G CA -1.084 44.057 45.100 0.070 0.000 0.899 29 G HN 0.577 nan 8.290 nan 0.000 0.608 30 R N 1.541 121.822 120.500 -0.365 0.000 2.196 30 R HA 0.517 4.857 4.340 -0.000 0.000 0.340 30 R C -1.151 174.867 176.300 -0.470 0.000 1.043 30 R CA -1.185 54.574 56.100 -0.569 0.000 0.883 30 R CB 0.501 30.070 30.300 -1.218 0.000 1.078 30 R HN 0.587 nan 8.270 nan 0.000 0.462 31 P HA 0.016 nan 4.420 nan 0.000 0.271 31 P C -0.534 176.362 177.300 -0.675 0.000 1.238 31 P CA -0.043 62.626 63.100 -0.718 0.000 0.794 31 P CB 1.168 32.073 31.700 -1.325 0.000 0.959 32 A N 0.574 123.055 122.820 -0.565 0.000 1.970 32 A HA 0.495 4.815 4.320 -0.000 0.000 0.204 32 A C 1.129 178.490 177.584 -0.372 0.000 1.325 32 A CA 1.272 53.096 52.037 -0.355 0.000 0.767 32 A CB -0.666 18.211 19.000 -0.205 0.000 0.949 32 A HN 0.602 nan 8.150 nan 0.000 0.481 33 V N -1.438 118.189 119.914 -0.478 0.000 3.019 33 V HA 0.794 4.914 4.120 -0.000 0.000 0.317 33 V C -0.720 174.958 176.094 -0.693 0.000 1.094 33 V CA -1.071 61.017 62.300 -0.354 0.000 1.000 33 V CB 1.419 33.152 31.823 -0.150 0.000 1.060 33 V HN 0.199 nan 8.190 nan 0.000 0.443 34 F N -0.520 119.327 119.950 -0.171 0.000 2.691 34 F HA 0.762 5.289 4.527 -0.000 0.000 0.334 34 F C 0.351 176.018 175.800 -0.221 0.000 1.107 34 F CA -0.059 57.753 58.000 -0.314 0.000 0.991 34 F CB 1.989 40.702 39.000 -0.479 0.000 1.400 34 F HN 0.750 nan 8.300 nan 0.000 0.503 35 D N -0.905 119.457 120.400 -0.065 0.000 2.879 35 D HA 0.509 5.149 4.640 -0.000 0.000 0.236 35 D C 0.506 176.695 176.300 -0.186 0.000 1.171 35 D CA 0.191 54.149 54.000 -0.069 0.000 0.868 35 D CB 1.135 41.911 40.800 -0.039 0.000 1.598 35 D HN 0.781 nan 8.370 nan 0.000 0.497 36 E N -0.172 120.004 120.200 -0.039 0.000 2.136 36 E HA -0.121 4.229 4.350 -0.000 0.000 0.208 36 E C 2.362 178.949 176.600 -0.022 0.000 1.035 36 E CA 2.881 59.306 56.400 0.042 0.000 0.838 36 E CB -0.980 28.776 29.700 0.093 0.000 0.748 36 E HN 1.580 nan 8.360 nan 0.000 0.459 37 A N 0.679 123.476 122.820 -0.037 0.000 2.125 37 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 37 A C 1.929 179.475 177.584 -0.063 0.000 1.156 37 A CA 1.618 53.641 52.037 -0.024 0.000 0.671 37 A CB -0.186 18.809 19.000 -0.009 0.000 0.794 37 A HN 0.480 nan 8.150 nan 0.000 0.459 38 D N -0.837 119.456 120.400 -0.178 0.000 2.234 38 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 38 D C 0.054 176.204 176.300 -0.251 0.000 0.962 38 D CA 0.432 54.327 54.000 -0.176 0.000 0.855 38 D CB -0.110 40.611 40.800 -0.131 0.000 0.951 38 D HN 0.520 nan 8.370 nan 0.000 0.500 39 F N 1.315 121.198 119.950 -0.111 0.000 2.456 39 F HA 0.236 4.763 4.527 -0.000 0.000 0.358 39 F C -1.701 173.994 175.800 -0.175 0.000 1.095 39 F CA -2.187 55.684 58.000 -0.214 0.000 1.216 39 F CB 0.484 39.364 39.000 -0.200 0.000 1.125 39 F HN -0.292 nan 8.300 nan 0.000 0.549 40 P HA 0.203 nan 4.420 nan 0.000 0.276 40 P C -1.102 176.011 177.300 -0.313 0.000 1.243 40 P CA -0.138 62.727 63.100 -0.391 0.000 0.768 40 P CB 0.893 31.904 31.700 -1.148 0.000 0.856 41 A N 3.265 125.977 122.820 -0.180 0.000 2.317 41 A HA 0.649 4.969 4.320 -0.000 0.000 0.327 41 A C -0.775 176.801 177.584 -0.014 0.000 1.178 41 A CA -0.567 51.421 52.037 -0.081 0.000 0.817 41 A CB 0.997 19.897 19.000 -0.167 0.000 1.189 41 A HN 0.360 nan 8.150 nan 0.000 0.489 42 V N 1.314 121.232 119.914 0.007 0.000 2.577 42 V HA 0.721 4.841 4.120 -0.000 0.000 0.303 42 V C 0.095 176.379 176.094 0.315 0.000 1.042 42 V CA -0.213 62.152 62.300 0.109 0.000 0.872 42 V CB 1.495 33.287 31.823 -0.052 0.000 0.998 42 V HN 1.304 nan 8.190 nan 0.000 0.423 43 A N 4.458 127.522 122.820 0.406 0.000 2.356 43 A HA 0.893 5.213 4.320 -0.000 0.000 0.310 43 A C -1.036 176.784 177.584 0.394 0.000 1.075 43 A CA -0.579 51.715 52.037 0.428 0.000 0.746 43 A CB 1.852 21.069 19.000 0.363 0.000 1.221 43 A HN 0.650 nan 8.150 nan 0.000 0.443 44 V N 3.712 123.825 119.914 0.332 0.000 2.370 44 V HA 0.659 4.779 4.120 -0.000 0.000 0.283 44 V C -0.686 175.543 176.094 0.224 0.000 1.023 44 V CA -0.176 62.240 62.300 0.194 0.000 0.857 44 V CB 0.380 32.291 31.823 0.147 0.000 0.985 44 V HN 0.957 nan 8.190 nan 0.000 0.443 45 Y N 3.512 123.855 120.300 0.072 0.000 2.670 45 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 45 Y C -1.532 174.364 175.900 -0.006 0.000 1.185 45 Y CA -1.677 56.419 58.100 -0.006 0.000 1.053 45 Y CB 1.346 39.768 38.460 -0.064 0.000 1.298 45 Y HN 0.376 nan 8.280 nan 0.000 0.459 46 L N 1.892 123.208 121.223 0.156 0.000 2.330 46 L HA 0.920 5.260 4.340 -0.000 0.000 0.271 46 L C -0.447 176.524 176.870 0.169 0.000 1.013 46 L CA -0.812 54.080 54.840 0.086 0.000 0.816 46 L CB 2.456 44.445 42.059 -0.116 0.000 1.287 46 L HN 0.992 nan 8.230 nan 0.000 0.435 47 T N -3.079 111.595 114.554 0.200 0.000 2.868 47 T HA 0.537 4.887 4.350 -0.000 0.000 0.306 47 T C 0.479 175.308 174.700 0.215 0.000 1.224 47 T CA -0.149 62.075 62.100 0.207 0.000 1.012 47 T CB 1.688 70.714 68.868 0.263 0.000 1.221 47 T HN 1.008 nan 8.240 nan 0.000 0.499 48 G N 0.591 109.505 108.800 0.190 0.000 2.212 48 G HA2 0.053 4.013 3.960 -0.000 0.000 0.267 48 G HA3 0.053 4.013 3.960 -0.000 0.000 0.267 48 G C 0.524 175.561 174.900 0.229 0.000 1.002 48 G CA 0.249 45.459 45.100 0.185 0.000 0.729 48 G HN 1.738 nan 8.290 nan 0.000 0.517 49 A N 0.058 123.055 122.820 0.295 0.000 2.546 49 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 49 A C 0.641 178.545 177.584 0.534 0.000 1.063 49 A CA 1.118 53.438 52.037 0.472 0.000 0.757 49 A CB 0.137 19.467 19.000 0.551 0.000 0.991 49 A HN 1.463 nan 8.150 nan 0.000 0.503 50 E N 1.667 122.130 120.200 0.439 0.000 2.390 50 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 50 E C -1.352 174.823 176.600 -0.708 0.000 0.992 50 E CA -0.861 55.501 56.400 -0.064 0.000 0.790 50 E CB 0.703 30.380 29.700 -0.037 0.000 1.248 50 E HN 0.582 nan 8.360 nan 0.000 0.447 51 Y N 1.902 121.310 120.300 -1.487 0.000 2.397 51 Y HA 0.368 4.918 4.550 -0.000 0.000 0.335 51 Y C -0.481 175.019 175.900 -0.668 0.000 1.213 51 Y CA 0.732 57.911 58.100 -1.535 0.000 1.391 51 Y CB 1.226 38.969 38.460 -1.195 0.000 1.293 51 Y HN 0.642 nan 8.280 nan 0.000 0.557 52 T N 2.204 115.937 114.554 -1.368 0.000 2.928 52 T HA 0.741 5.091 4.350 -0.000 0.000 0.296 52 T C -0.520 173.582 174.700 -0.997 0.000 1.000 52 T CA -0.331 61.248 62.100 -0.868 0.000 0.989 52 T CB 1.113 69.704 68.868 -0.462 0.000 1.005 52 T HN 1.221 nan 8.240 nan 0.000 0.442 53 G N 0.162 108.619 108.800 -0.572 0.000 2.289 53 G HA2 0.663 4.623 3.960 -0.000 0.000 0.315 53 G HA3 0.663 4.623 3.960 -0.000 0.000 0.315 53 G C -1.057 173.798 174.900 -0.075 0.000 1.587 53 G CA 0.135 45.058 45.100 -0.294 0.000 0.949 53 G HN 1.112 nan 8.290 nan 0.000 0.626 59 D N 1.480 121.930 120.400 0.085 0.000 2.504 59 D HA 0.252 4.892 4.640 -0.000 0.000 0.243 59 D C 0.833 177.208 176.300 0.126 0.000 1.203 59 D CA 0.595 54.715 54.000 0.201 0.000 0.847 59 D CB -0.765 40.167 40.800 0.219 0.000 0.973 59 D HN 0.883 nan 8.370 nan 0.000 0.490 60 T N -0.094 114.392 114.554 -0.112 0.000 2.832 60 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 60 T C -0.505 174.024 174.700 -0.285 0.000 0.968 60 T CA -0.245 61.767 62.100 -0.147 0.000 1.107 60 T CB 0.541 69.301 68.868 -0.180 0.000 0.916 60 T HN -0.008 nan 8.240 nan 0.000 0.517 61 W N 0.797 121.827 121.300 -0.451 0.000 2.719 61 W HA 0.617 5.277 4.660 -0.000 0.000 0.352 61 W C 0.109 176.297 176.519 -0.552 0.000 1.085 61 W CA -0.436 56.600 57.345 -0.516 0.000 1.187 61 W CB 1.977 31.013 29.460 -0.707 0.000 1.417 61 W HN 0.788 nan 8.180 nan 0.000 0.557 62 Q N 1.711 121.484 119.800 -0.044 0.000 2.305 62 Q HA 0.770 5.110 4.340 -0.000 0.000 0.271 62 Q C -1.309 174.834 176.000 0.239 0.000 1.046 62 Q CA -0.529 55.312 55.803 0.062 0.000 0.798 62 Q CB 2.058 30.801 28.738 0.009 0.000 1.286 62 Q HN 0.582 nan 8.270 nan 0.000 0.435 63 A N 2.962 125.973 122.820 0.318 0.000 2.593 63 A HA 0.589 4.909 4.320 -0.000 0.000 0.290 63 A C -1.686 176.022 177.584 0.206 0.000 1.126 63 A CA -0.706 51.507 52.037 0.293 0.000 0.695 63 A CB 1.988 21.197 19.000 0.349 0.000 1.290 63 A HN 0.763 nan 8.150 nan 0.000 0.414 64 E N 0.348 120.659 120.200 0.185 0.000 2.133 64 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 64 E C -1.615 175.086 176.600 0.169 0.000 0.930 64 E CA -0.598 55.881 56.400 0.132 0.000 0.770 64 E CB 1.139 30.914 29.700 0.125 0.000 1.104 64 E HN 0.526 nan 8.360 nan 0.000 0.403 65 L N 6.157 127.435 121.223 0.092 0.000 2.264 65 L HA 0.298 4.638 4.340 -0.000 0.000 0.289 65 L C -1.069 175.805 176.870 0.007 0.000 1.044 65 L CA -0.126 54.763 54.840 0.082 0.000 0.807 65 L CB 0.663 42.762 42.059 0.066 0.000 1.192 65 L HN 0.601 nan 8.230 nan 0.000 0.425 66 H N 5.462 124.335 119.070 -0.328 0.000 2.573 66 H HA 0.570 5.126 4.556 -0.000 0.000 0.351 66 H C -1.035 174.095 175.328 -0.329 0.000 1.163 66 H CA -0.882 54.887 56.048 -0.465 0.000 1.205 66 H CB 2.352 31.438 29.762 -1.128 0.000 1.605 66 H HN 0.436 nan 8.280 nan 0.000 0.525 67 I N 1.925 122.476 120.570 -0.033 0.000 2.540 67 I HA 0.083 4.253 4.170 -0.000 0.000 0.280 67 I C -0.394 175.741 176.117 0.030 0.000 1.083 67 I CA 0.030 61.367 61.300 0.061 0.000 1.080 67 I CB 1.987 40.066 38.000 0.131 0.000 1.205 67 I HN 0.531 nan 8.210 nan 0.000 0.459 68 E N 4.822 125.077 120.200 0.092 0.000 2.195 68 E HA 0.731 5.081 4.350 -0.000 0.000 0.271 68 E C -1.394 175.152 176.600 -0.090 0.000 0.923 68 E CA -0.769 55.601 56.400 -0.050 0.000 0.790 68 E CB 2.143 31.858 29.700 0.025 0.000 1.155 68 E HN 0.293 nan 8.360 nan 0.000 0.402 69 V N 4.755 124.468 119.914 -0.336 0.000 2.384 69 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 69 V C -0.795 174.990 176.094 -0.514 0.000 1.020 69 V CA -0.625 61.505 62.300 -0.282 0.000 0.850 69 V CB 0.517 32.220 31.823 -0.199 0.000 0.987 69 V HN 0.503 nan 8.190 nan 0.000 0.436 70 F N 5.034 124.812 119.950 -0.287 0.000 2.450 70 F HA 0.809 5.336 4.527 -0.000 0.000 0.332 70 F C 0.055 175.607 175.800 -0.413 0.000 1.093 70 F CA -0.858 56.946 58.000 -0.327 0.000 1.003 70 F CB 1.457 40.122 39.000 -0.559 0.000 1.151 70 F HN 0.184 nan 8.300 nan 0.000 0.474 71 L N 1.912 122.880 121.223 -0.426 0.000 2.479 71 L HA 0.501 4.841 4.340 -0.000 0.000 0.255 71 L C -2.699 173.603 176.870 -0.947 0.000 1.026 71 L CA -2.460 51.946 54.840 -0.724 0.000 0.842 71 L CB 2.820 44.673 42.059 -0.343 0.000 1.444 71 L HN 0.269 nan 8.230 nan 0.000 0.409 72 P HA -0.053 nan 4.420 nan 0.000 0.264 72 P C 0.166 177.300 177.300 -0.276 0.000 1.179 72 P CA 0.416 63.179 63.100 -0.563 0.000 0.763 72 P CB 0.720 32.243 31.700 -0.293 0.000 0.806 73 A N 3.995 126.718 122.820 -0.161 0.000 1.883 73 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 73 A C 1.867 179.393 177.584 -0.098 0.000 1.339 73 A CA 2.747 54.717 52.037 -0.113 0.000 0.692 73 A CB -2.138 16.807 19.000 -0.092 0.000 0.845 73 A HN 0.610 nan 8.150 nan 0.000 0.467 74 Q N -0.218 119.534 119.800 -0.080 0.000 3.141 74 Q HA 0.488 4.828 4.340 -0.000 0.000 0.304 74 Q C -0.022 175.943 176.000 -0.058 0.000 1.305 74 Q CA 0.338 56.104 55.803 -0.063 0.000 0.929 74 Q CB -1.586 27.123 28.738 -0.047 0.000 1.701 74 Q HN 1.685 nan 8.270 nan 0.000 0.483 75 V N -1.990 117.885 119.914 -0.064 0.000 2.628 75 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 75 V C -2.527 173.547 176.094 -0.033 0.000 1.045 75 V CA -2.596 59.675 62.300 -0.049 0.000 0.905 75 V CB 1.762 33.548 31.823 -0.063 0.000 0.997 75 V HN 0.444 nan 8.190 nan 0.000 0.436 76 P HA 0.232 nan 4.420 nan 0.000 0.269 76 P C 0.890 178.186 177.300 -0.006 0.000 1.209 76 P CA 0.307 63.394 63.100 -0.023 0.000 0.776 76 P CB 1.391 33.081 31.700 -0.017 0.000 0.876 77 A N 2.740 125.540 122.820 -0.034 0.000 1.948 77 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 77 A C 2.335 179.965 177.584 0.075 0.000 1.177 77 A CA 2.204 54.233 52.037 -0.014 0.000 0.636 77 A CB -1.518 17.361 19.000 -0.202 0.000 0.815 77 A HN 0.600 nan 8.150 nan 0.000 0.449 78 S N -0.629 115.093 115.700 0.037 0.000 2.419 78 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 78 S C 1.781 176.436 174.600 0.093 0.000 1.016 78 S CA 1.278 59.514 58.200 0.060 0.000 0.974 78 S CB -0.249 62.968 63.200 0.027 0.000 0.786 78 S HN 0.701 nan 8.310 nan 0.000 0.492 79 E N 0.899 121.150 120.200 0.085 0.000 2.031 79 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 79 E C 2.030 178.729 176.600 0.165 0.000 0.994 79 E CA 0.983 57.448 56.400 0.109 0.000 0.800 79 E CB -0.240 29.500 29.700 0.067 0.000 0.752 79 E HN 0.427 nan 8.360 nan 0.000 0.447 80 L N 1.162 122.475 121.223 0.150 0.000 2.017 80 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 80 L C 2.179 179.197 176.870 0.248 0.000 1.073 80 L CA 1.056 56.001 54.840 0.174 0.000 0.745 80 L CB -0.398 41.757 42.059 0.161 0.000 0.894 80 L HN 0.061 nan 8.230 nan 0.000 0.432 81 D N 0.163 120.719 120.400 0.259 0.000 2.123 81 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 81 D C 2.211 178.617 176.300 0.176 0.000 0.992 81 D CA 1.570 55.712 54.000 0.235 0.000 0.833 81 D CB -0.097 40.808 40.800 0.174 0.000 0.954 81 D HN 0.337 nan 8.370 nan 0.000 0.455 82 A N 0.935 123.849 122.820 0.157 0.000 1.902 82 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 82 A C 1.341 179.000 177.584 0.126 0.000 1.181 82 A CA 0.680 52.786 52.037 0.115 0.000 0.623 82 A CB -0.718 18.343 19.000 0.101 0.000 0.818 82 A HN 0.342 nan 8.150 nan 0.000 0.443 86 S N 0.466 116.173 115.700 0.012 0.000 2.452 86 S HA 0.203 4.673 4.470 -0.000 0.000 0.225 86 S C 1.658 176.193 174.600 -0.107 0.000 1.057 86 S CA 0.624 58.779 58.200 -0.074 0.000 0.949 86 S CB 0.126 63.223 63.200 -0.171 0.000 0.836 86 S HN 0.286 nan 8.310 nan 0.000 0.518 87 R N -0.132 120.266 120.500 -0.171 0.000 2.437 87 R HA 0.408 4.748 4.340 -0.000 0.000 0.257 87 R C 0.672 177.023 176.300 0.086 0.000 0.927 87 R CA 0.015 56.046 56.100 -0.114 0.000 1.078 87 R CB 0.526 30.615 30.300 -0.351 0.000 1.161 87 R HN 0.368 nan 8.270 nan 0.000 0.529 88 I N -1.540 119.122 120.570 0.154 0.000 3.738 88 I HA -0.029 4.141 4.170 -0.000 0.000 0.250 88 I C 1.694 177.945 176.117 0.223 0.000 1.117 88 I CA 0.125 61.558 61.300 0.221 0.000 1.624 88 I CB -1.372 36.801 38.000 0.288 0.000 1.637 88 I HN -0.072 nan 8.210 nan 0.000 0.431 89 Y N 3.374 123.755 120.300 0.135 0.000 2.133 89 Y HA -0.231 4.319 4.550 -0.000 0.000 0.279 89 Y C -0.415 175.543 175.900 0.096 0.000 1.209 89 Y CA 2.684 60.865 58.100 0.136 0.000 1.152 89 Y CB -1.930 36.606 38.460 0.126 0.000 0.961 89 Y HN 0.181 nan 8.280 nan 0.000 0.512 90 P HA -0.114 nan 4.420 nan 0.000 0.214 90 P C 0.724 177.988 177.300 -0.061 0.000 1.162 90 P CA 1.403 64.482 63.100 -0.035 0.000 0.879 90 P CB -0.123 31.591 31.700 0.022 0.000 0.786 94 D N 0.832 121.178 120.400 -0.090 0.000 2.479 94 D HA 0.677 5.317 4.640 -0.000 0.000 0.246 94 D C -0.946 175.314 176.300 -0.067 0.000 1.336 94 D CA -0.209 53.749 54.000 -0.069 0.000 0.967 94 D CB 0.524 41.293 40.800 -0.051 0.000 1.275 94 D HN 0.524 nan 8.370 nan 0.000 0.577 95 I N 2.672 123.198 120.570 -0.073 0.000 2.782 95 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 95 I C -1.546 174.537 176.117 -0.056 0.000 1.247 95 I CA -1.862 59.398 61.300 -0.068 0.000 1.062 95 I CB 2.161 40.109 38.000 -0.087 0.000 1.421 95 I HN 0.277 nan 8.210 nan 0.000 0.558 96 P HA -0.286 nan 4.420 nan 0.000 0.217 96 P C 1.493 178.774 177.300 -0.031 0.000 1.151 96 P CA 1.681 64.761 63.100 -0.033 0.000 0.849 96 P CB 0.438 32.122 31.700 -0.026 0.000 0.787 97 A N 0.069 122.868 122.820 -0.035 0.000 1.865 97 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 97 A C 2.313 179.875 177.584 -0.037 0.000 1.191 97 A CA 1.868 53.885 52.037 -0.033 0.000 0.623 97 A CB -1.643 17.334 19.000 -0.038 0.000 0.826 97 A HN 0.217 nan 8.150 nan 0.000 0.444 98 L N -0.036 121.156 121.223 -0.051 0.000 2.046 98 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 98 L C 2.606 179.451 176.870 -0.042 0.000 1.077 98 L CA 2.651 57.456 54.840 -0.059 0.000 0.747 98 L CB -0.818 41.190 42.059 -0.086 0.000 0.896 98 L HN 0.388 nan 8.230 nan 0.000 0.432 99 S N -0.503 115.173 115.700 -0.040 0.000 2.359 99 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 99 S C 1.715 176.312 174.600 -0.005 0.000 1.039 99 S CA 1.810 59.996 58.200 -0.023 0.000 1.042 99 S CB -0.625 62.560 63.200 -0.025 0.000 0.915 99 S HN 0.650 nan 8.310 nan 0.000 0.439 100 D N 0.920 121.316 120.400 -0.007 0.000 2.309 100 D HA -0.038 4.602 4.640 -0.000 0.000 0.212 100 D C 1.695 178.003 176.300 0.014 0.000 0.968 100 D CA 0.792 54.794 54.000 0.003 0.000 0.882 100 D CB -0.187 40.613 40.800 -0.001 0.000 0.918 100 D HN 0.460 nan 8.370 nan 0.000 0.503 101 L N 0.290 121.519 121.223 0.009 0.000 2.463 101 L HA 0.214 4.554 4.340 -0.000 0.000 0.219 101 L C 1.335 178.239 176.870 0.057 0.000 1.088 101 L CA 0.088 54.940 54.840 0.020 0.000 0.849 101 L CB 0.023 42.074 42.059 -0.013 0.000 1.012 101 L HN -0.006 nan 8.230 nan 0.000 0.468 102 I N -4.230 116.375 120.570 0.059 0.000 2.982 102 I HA 0.352 4.522 4.170 -0.000 0.000 0.312 102 I C 1.165 177.341 176.117 0.098 0.000 1.041 102 I CA -0.519 60.851 61.300 0.116 0.000 1.053 102 I CB 1.830 39.889 38.000 0.098 0.000 1.248 102 I HN -0.084 nan 8.210 nan 0.000 0.471 103 T N -1.032 113.594 114.554 0.120 0.000 3.040 103 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 103 T C 0.699 175.437 174.700 0.064 0.000 1.064 103 T CA 0.593 62.740 62.100 0.079 0.000 1.110 103 T CB -0.353 68.558 68.868 0.071 0.000 0.921 103 T HN 0.953 nan 8.240 nan 0.000 0.480 107 A N 3.769 126.678 122.820 0.148 0.000 2.507 107 A HA 0.650 4.969 4.320 -0.000 0.000 0.235 107 A C 1.080 178.602 177.584 -0.103 0.000 1.070 107 A CA 1.129 53.112 52.037 -0.090 0.000 0.768 107 A CB 0.884 19.854 19.000 -0.050 0.000 1.011 107 A HN 1.749 nan 8.150 nan 0.000 0.502 108 S N 0.255 115.830 115.700 -0.209 0.000 3.889 108 S HA 0.567 5.037 4.470 -0.000 0.000 0.185 108 S C 0.681 175.212 174.600 -0.115 0.000 0.937 108 S CA 0.803 58.929 58.200 -0.124 0.000 0.985 108 S CB -0.129 62.999 63.200 -0.119 0.000 1.299 108 S HN 1.659 nan 8.310 nan 0.000 0.673 109 G N -0.409 108.298 108.800 -0.155 0.000 2.798 109 G HA2 0.632 4.592 3.960 -0.000 0.000 0.286 109 G HA3 0.632 4.592 3.960 -0.000 0.000 0.286 109 G C -2.238 172.613 174.900 -0.082 0.000 1.389 109 G CA -0.515 44.529 45.100 -0.092 0.000 0.894 109 G HN 0.434 nan 8.290 nan 0.000 0.488 110 Y N 0.892 121.085 120.300 -0.177 0.000 2.317 110 Y HA 0.372 4.922 4.550 -0.000 0.000 0.329 110 Y C -1.276 174.471 175.900 -0.255 0.000 1.101 110 Y CA -0.832 57.127 58.100 -0.235 0.000 1.228 110 Y CB 1.313 39.633 38.460 -0.234 0.000 1.123 110 Y HN 0.424 nan 8.280 nan 0.000 0.457 111 D N 4.489 124.694 120.400 -0.325 0.000 2.252 111 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 111 D C -1.279 174.811 176.300 -0.350 0.000 1.009 111 D CA -0.381 53.504 54.000 -0.192 0.000 0.870 111 D CB 1.927 42.688 40.800 -0.065 0.000 1.251 111 D HN 0.444 nan 8.370 nan 0.000 0.460 112 Y N 1.113 121.427 120.300 0.022 0.000 2.353 112 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 112 Y C 0.878 176.786 175.900 0.013 0.000 0.972 112 Y CA -0.415 57.693 58.100 0.013 0.000 1.157 112 Y CB 1.110 39.594 38.460 0.041 0.000 1.157 112 Y HN -0.012 nan 8.280 nan 0.000 0.495 113 R N 1.613 122.190 120.500 0.129 0.000 2.939 113 R HA 0.983 5.323 4.340 -0.000 0.000 0.254 113 R C -0.325 176.023 176.300 0.079 0.000 1.123 113 R CA -1.236 54.943 56.100 0.131 0.000 1.020 113 R CB 1.283 31.702 30.300 0.198 0.000 1.206 113 R HN 0.638 nan 8.270 nan 0.000 0.491 114 R N 0.299 120.737 120.500 -0.103 0.000 2.799 114 R HA 0.194 4.534 4.340 -0.000 0.000 0.270 114 R C -1.322 174.346 176.300 -1.054 0.000 1.010 114 R CA -0.792 55.015 56.100 -0.488 0.000 0.916 114 R CB 0.597 30.731 30.300 -0.278 0.000 1.228 114 R HN 0.812 nan 8.270 nan 0.000 0.469 115 D N 1.196 120.684 120.400 -1.519 0.000 2.385 115 D HA 0.180 4.819 4.640 -0.000 0.000 0.260 115 D C 1.384 177.375 176.300 -0.515 0.000 1.326 115 D CA 1.251 54.429 54.000 -1.369 0.000 1.023 115 D CB 0.133 40.203 40.800 -1.217 0.000 1.083 115 D HN 0.715 nan 8.370 nan 0.000 0.517 116 D N 3.930 124.157 120.400 -0.288 0.000 2.412 116 D HA -0.342 4.297 4.640 -0.000 0.000 0.191 116 D C 1.184 177.420 176.300 -0.106 0.000 1.019 116 D CA 2.714 56.638 54.000 -0.128 0.000 0.866 116 D CB -0.515 40.268 40.800 -0.029 0.000 0.966 116 D HN 0.697 nan 8.370 nan 0.000 0.459 117 D N -1.474 118.881 120.400 -0.076 0.000 2.735 117 D HA 0.456 5.096 4.640 -0.000 0.000 0.267 117 D C 2.240 178.507 176.300 -0.055 0.000 1.081 117 D CA 1.353 55.322 54.000 -0.050 0.000 0.980 117 D CB -0.708 40.082 40.800 -0.016 0.000 1.129 117 D HN 0.594 nan 8.370 nan 0.000 0.459 118 A N 0.665 123.463 122.820 -0.036 0.000 1.986 118 A HA 0.199 4.519 4.320 -0.000 0.000 0.220 118 A C 2.179 179.731 177.584 -0.052 0.000 1.171 118 A CA 2.023 54.051 52.037 -0.015 0.000 0.640 118 A CB -1.533 17.495 19.000 0.046 0.000 0.811 118 A HN 0.838 nan 8.150 nan 0.000 0.451 119 G N -3.353 105.360 108.800 -0.144 0.000 2.225 119 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.267 119 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.267 119 G C 0.831 175.658 174.900 -0.122 0.000 1.024 119 G CA 1.008 46.001 45.100 -0.179 0.000 0.784 119 G HN 1.584 nan 8.290 nan 0.000 0.507 120 L N -1.024 120.160 121.223 -0.066 0.000 2.375 120 L HA 0.634 4.974 4.340 -0.000 0.000 0.215 120 L C 1.550 178.530 176.870 0.184 0.000 1.108 120 L CA 1.543 56.452 54.840 0.115 0.000 0.830 120 L CB -0.746 41.482 42.059 0.282 0.000 0.959 120 L HN 1.068 nan 8.230 nan 0.000 0.457 121 W N -2.826 118.516 121.300 0.070 0.000 3.032 121 W HA 0.733 5.393 4.660 -0.000 0.000 0.341 121 W C -0.801 175.691 176.519 -0.046 0.000 1.202 121 W CA -0.585 56.737 57.345 -0.039 0.000 1.132 121 W CB 1.136 30.675 29.460 0.133 0.000 1.465 121 W HN -0.048 nan 8.180 nan 0.000 0.576 122 S N 1.027 116.884 115.700 0.263 0.000 2.549 122 S HA 0.729 5.199 4.470 -0.000 0.000 0.280 122 S C -0.881 173.847 174.600 0.214 0.000 1.109 122 S CA -0.163 58.126 58.200 0.148 0.000 0.905 122 S CB 1.591 64.781 63.200 -0.017 0.000 1.081 122 S HN 0.864 nan 8.310 nan 0.000 0.477 123 S N 2.172 117.968 115.700 0.160 0.000 2.656 123 S HA 0.888 5.358 4.470 -0.000 0.000 0.273 123 S C -1.273 173.245 174.600 -0.136 0.000 1.168 123 S CA -0.556 57.576 58.200 -0.114 0.000 0.817 123 S CB 1.284 64.194 63.200 -0.484 0.000 1.146 123 S HN 1.455 nan 8.310 nan 0.000 0.475 124 A N 1.010 123.640 122.820 -0.317 0.000 2.332 124 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 124 A C -1.451 175.816 177.584 -0.528 0.000 1.153 124 A CA -0.439 51.316 52.037 -0.469 0.000 0.764 124 A CB 1.120 19.882 19.000 -0.396 0.000 1.174 124 A HN 0.760 nan 8.150 nan 0.000 0.467 125 D N 2.583 122.658 120.400 -0.542 0.000 2.392 125 D HA 0.451 5.091 4.640 -0.000 0.000 0.228 125 D C -1.013 174.993 176.300 -0.491 0.000 1.074 125 D CA -0.108 53.671 54.000 -0.368 0.000 0.838 125 D CB 1.129 41.849 40.800 -0.135 0.000 1.067 125 D HN 0.356 nan 8.370 nan 0.000 0.511 126 L N 4.056 125.045 121.223 -0.391 0.000 2.292 126 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 126 L C -0.285 176.437 176.870 -0.247 0.000 1.065 126 L CA -0.001 54.645 54.840 -0.323 0.000 0.806 126 L CB 1.310 43.309 42.059 -0.099 0.000 1.175 126 L HN 0.482 nan 8.230 nan 0.000 0.431 127 T N 1.282 115.631 114.554 -0.342 0.000 2.886 127 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 127 T C -0.865 173.604 174.700 -0.386 0.000 1.012 127 T CA -0.573 61.315 62.100 -0.353 0.000 0.982 127 T CB 1.004 69.597 68.868 -0.459 0.000 1.018 127 T HN 0.354 nan 8.240 nan 0.000 0.451 128 Y N 0.573 120.804 120.300 -0.114 0.000 2.536 128 Y HA 0.645 5.195 4.550 -0.000 0.000 0.347 128 Y C -0.230 175.651 175.900 -0.031 0.000 1.000 128 Y CA -1.313 56.761 58.100 -0.043 0.000 1.051 128 Y CB 2.128 40.579 38.460 -0.015 0.000 1.259 128 Y HN 0.573 nan 8.280 nan 0.000 0.468 129 V N 4.777 124.783 119.914 0.153 0.000 2.427 129 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 129 V C -0.153 176.029 176.094 0.147 0.000 1.034 129 V CA -0.628 61.743 62.300 0.118 0.000 0.893 129 V CB 0.939 32.807 31.823 0.076 0.000 0.982 129 V HN 0.627 nan 8.190 nan 0.000 0.452 130 I N 2.196 122.867 120.570 0.169 0.000 2.892 130 I HA 0.948 5.118 4.170 -0.000 0.000 0.306 130 I C -0.253 176.017 176.117 0.255 0.000 1.078 130 I CA -0.547 60.870 61.300 0.195 0.000 1.032 130 I CB 2.785 40.900 38.000 0.192 0.000 1.229 130 I HN 0.611 nan 8.210 nan 0.000 0.435 131 T N 1.216 115.910 114.554 0.232 0.000 2.876 131 T HA 0.800 5.150 4.350 -0.000 0.000 0.289 131 T C -0.913 173.929 174.700 0.237 0.000 1.014 131 T CA -0.583 61.601 62.100 0.139 0.000 0.986 131 T CB 1.558 70.452 68.868 0.043 0.000 1.021 131 T HN 0.939 nan 8.240 nan 0.000 0.458 132 Y N -2.307 118.079 120.300 0.144 0.000 2.750 132 Y HA 0.867 5.417 4.550 -0.000 0.000 0.335 132 Y C -0.341 175.665 175.900 0.176 0.000 1.252 132 Y CA -1.076 57.101 58.100 0.129 0.000 1.064 132 Y CB 0.056 38.582 38.460 0.110 0.000 1.321 132 Y HN 0.887 nan 8.280 nan 0.000 0.451 133 E N 0.000 120.370 120.200 0.284 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.530 56.400 0.216 0.000 0.976 133 E CB 0.000 29.792 29.700 0.153 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440