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 3dgd_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.998 174.990 0.013 0.000 1.270 10 C CA 0.000 59.031 59.018 0.022 0.000 1.963 10 C CB 0.000 27.762 27.740 0.037 0.000 2.134 11 P HA 0.007 nan 4.420 nan 0.000 0.219 11 P C -0.036 177.233 177.300 -0.051 0.000 1.150 11 P CA 0.765 63.895 63.100 0.050 0.000 0.814 11 P CB 0.338 32.078 31.700 0.066 0.000 0.787 12 L N -1.005 120.085 121.223 -0.221 0.000 2.438 12 L HA 0.585 4.975 4.340 0.084 0.000 0.270 12 L C -1.172 175.595 176.870 -0.172 0.000 0.972 12 L CA -0.755 53.938 54.840 -0.246 0.000 0.831 12 L CB 1.736 43.486 42.059 -0.514 0.000 1.273 12 L HN -0.228 nan 8.230 nan 0.000 0.405 13 M N 5.342 124.852 119.600 -0.149 0.000 2.464 13 M HA 0.627 5.157 4.480 0.084 0.000 0.308 13 M C -1.888 174.291 176.300 -0.201 0.000 1.127 13 M CA -0.624 54.546 55.300 -0.216 0.000 0.913 13 M CB 2.182 34.629 32.600 -0.256 0.000 1.689 13 M HN 0.390 nan 8.290 nan 0.000 0.445 14 V N 4.534 124.317 119.914 -0.218 0.000 2.448 14 V HA 0.525 4.695 4.120 0.084 0.000 0.295 14 V C -0.539 175.452 176.094 -0.172 0.000 1.025 14 V CA -0.779 61.422 62.300 -0.165 0.000 0.859 14 V CB 1.953 33.695 31.823 -0.135 0.000 0.988 14 V HN 0.834 nan 8.190 nan 0.000 0.431 15 K N 3.662 123.984 120.400 -0.131 0.000 2.345 15 K HA 0.797 5.168 4.320 0.084 0.000 0.255 15 K C -1.761 174.789 176.600 -0.084 0.000 0.934 15 K CA -0.495 55.728 56.287 -0.107 0.000 0.801 15 K CB 2.116 34.565 32.500 -0.085 0.000 1.137 15 K HN 0.480 nan 8.250 nan 0.000 0.424 16 V N 5.795 125.658 119.914 -0.085 0.000 2.483 16 V HA 0.443 4.614 4.120 0.084 0.000 0.297 16 V C -0.518 175.539 176.094 -0.062 0.000 1.027 16 V CA -0.868 61.377 62.300 -0.091 0.000 0.855 16 V CB 1.389 33.118 31.823 -0.156 0.000 0.995 16 V HN 0.711 nan 8.190 nan 0.000 0.424 17 L N 3.021 124.233 121.223 -0.019 0.000 2.330 17 L HA 0.643 5.033 4.340 0.084 0.000 0.271 17 L C -0.586 176.330 176.870 0.077 0.000 1.013 17 L CA -0.630 54.226 54.840 0.026 0.000 0.816 17 L CB 2.191 44.278 42.059 0.047 0.000 1.287 17 L HN 0.567 nan 8.230 nan 0.000 0.435 18 D N 1.229 121.712 120.400 0.138 0.000 2.443 18 D HA 0.322 5.012 4.640 0.084 0.000 0.221 18 D C 0.535 176.998 176.300 0.271 0.000 1.097 18 D CA -0.345 53.831 54.000 0.293 0.000 0.865 18 D CB 1.999 43.006 40.800 0.346 0.000 1.034 18 D HN 0.584 nan 8.370 nan 0.000 0.511 19 A N 3.246 126.228 122.820 0.269 0.000 2.168 19 A HA -0.015 4.355 4.320 0.084 0.000 0.215 19 A C 1.917 179.597 177.584 0.161 0.000 1.152 19 A CA 0.664 52.805 52.037 0.173 0.000 0.716 19 A CB 0.063 19.143 19.000 0.133 0.000 0.794 19 A HN 0.485 nan 8.150 nan 0.000 0.465 20 V N -0.554 119.503 119.914 0.238 0.000 2.446 20 V HA -0.099 4.071 4.120 0.084 0.000 0.244 20 V C 2.353 178.548 176.094 0.168 0.000 1.039 20 V CA 1.811 64.211 62.300 0.167 0.000 1.045 20 V CB -0.562 31.368 31.823 0.178 0.000 0.681 20 V HN 0.525 nan 8.190 nan 0.000 0.459 21 R N 0.018 120.650 120.500 0.220 0.000 2.290 21 R HA 0.311 4.701 4.340 0.084 0.000 0.197 21 R C 1.304 177.672 176.300 0.114 0.000 0.913 21 R CA 0.632 56.822 56.100 0.150 0.000 1.040 21 R CB 0.403 30.793 30.300 0.150 0.000 0.992 21 R HN 0.528 nan 8.270 nan 0.000 0.500 22 G N 1.467 110.341 108.800 0.123 0.000 2.326 22 G HA2 -0.236 3.774 3.960 0.084 0.000 0.286 22 G HA3 -0.236 3.774 3.960 0.084 0.000 0.286 22 G C -0.387 174.561 174.900 0.080 0.000 1.096 22 G CA 0.310 45.463 45.100 0.090 0.000 1.003 22 G HN 0.274 nan 8.290 nan 0.000 0.503 23 S N 0.190 115.948 115.700 0.096 0.000 2.651 23 S HA 0.819 5.339 4.470 0.084 0.000 0.279 23 S C -2.646 171.999 174.600 0.073 0.000 1.148 23 S CA -0.996 57.251 58.200 0.077 0.000 0.837 23 S CB 3.041 66.291 63.200 0.083 0.000 1.138 23 S HN 0.287 nan 8.310 nan 0.000 0.478 24 P HA 0.284 nan 4.420 nan 0.000 0.272 24 P C -1.393 175.933 177.300 0.043 0.000 1.223 24 P CA -0.268 62.852 63.100 0.033 0.000 0.784 24 P CB 0.305 32.018 31.700 0.020 0.000 0.923 25 A N 3.698 126.511 122.820 -0.011 0.000 2.294 25 A HA 0.481 4.851 4.320 0.084 0.000 0.316 25 A C 0.236 177.799 177.584 -0.036 0.000 1.359 25 A CA -0.615 51.392 52.037 -0.050 0.000 0.956 25 A CB -0.672 18.120 19.000 -0.346 0.000 1.155 25 A HN 0.444 nan 8.150 nan 0.000 0.544 26 I N 1.990 122.589 120.570 0.048 0.000 2.437 26 I HA 0.259 4.479 4.170 0.084 0.000 0.298 26 I C 0.918 177.046 176.117 0.018 0.000 0.984 26 I CA -0.509 60.802 61.300 0.018 0.000 1.214 26 I CB 1.163 39.177 38.000 0.023 0.000 1.365 26 I HN 0.844 nan 8.210 nan 0.000 0.469 27 N N 2.151 120.844 118.700 -0.012 0.000 2.776 27 N HA -0.144 4.646 4.740 0.084 0.000 0.250 27 N C -0.745 174.746 175.510 -0.031 0.000 1.112 27 N CA 0.158 53.197 53.050 -0.019 0.000 0.733 27 N CB -0.333 38.150 38.487 -0.006 0.000 1.097 27 N HN 0.237 nan 8.380 nan 0.000 0.558 28 V N 1.176 121.051 119.914 -0.064 0.000 2.465 28 V HA 0.514 4.684 4.120 0.084 0.000 0.279 28 V C 0.834 176.858 176.094 -0.118 0.000 1.045 28 V CA -0.357 61.881 62.300 -0.103 0.000 0.938 28 V CB 1.514 33.229 31.823 -0.180 0.000 0.986 28 V HN 0.294 nan 8.190 nan 0.000 0.467 29 A N 5.516 128.274 122.820 -0.104 0.000 2.409 29 A HA 0.613 4.983 4.320 0.084 0.000 0.267 29 A C -0.405 177.048 177.584 -0.218 0.000 1.127 29 A CA -0.175 51.765 52.037 -0.163 0.000 0.795 29 A CB 0.346 19.295 19.000 -0.085 0.000 1.061 29 A HN 0.681 nan 8.150 nan 0.000 0.502 30 V N 3.984 123.692 119.914 -0.343 0.000 2.588 30 V HA 0.396 4.566 4.120 0.084 0.000 0.304 30 V C -0.853 174.946 176.094 -0.491 0.000 1.042 30 V CA -0.507 61.620 62.300 -0.288 0.000 0.877 30 V CB 1.634 33.339 31.823 -0.197 0.000 0.996 30 V HN 0.999 nan 8.190 nan 0.000 0.425 31 H N 2.060 121.056 119.070 -0.123 0.000 2.547 31 H HA 0.704 5.312 4.556 0.086 0.000 0.342 31 H C -0.749 174.389 175.328 -0.316 0.000 1.048 31 H CA -0.594 55.298 56.048 -0.261 0.000 1.204 31 H CB 2.033 31.631 29.762 -0.273 0.000 1.493 31 H HN 0.448 nan 8.280 nan 0.000 0.511 32 V N 4.551 124.311 119.914 -0.258 0.000 2.459 32 V HA 0.408 4.578 4.120 0.084 0.000 0.295 32 V C -0.625 175.351 176.094 -0.198 0.000 1.029 32 V CA -0.646 61.611 62.300 -0.072 0.000 0.874 32 V CB 0.673 32.583 31.823 0.144 0.000 0.985 32 V HN 0.551 nan 8.190 nan 0.000 0.438 33 F N 2.675 122.706 119.950 0.135 0.000 2.598 33 F HA 0.742 5.322 4.527 0.089 0.000 0.327 33 F C 0.179 176.089 175.800 0.184 0.000 1.057 33 F CA -0.871 57.242 58.000 0.188 0.000 0.957 33 F CB 1.952 40.998 39.000 0.076 0.000 1.278 33 F HN 0.310 nan 8.300 nan 0.000 0.484 34 R N 1.543 122.266 120.500 0.372 0.000 2.599 34 R HA 0.369 4.759 4.340 0.084 0.000 0.295 34 R C -1.033 175.319 176.300 0.086 0.000 0.963 34 R CA -0.932 55.113 56.100 -0.092 0.000 0.883 34 R CB 1.641 31.685 30.300 -0.428 0.000 1.171 34 R HN 0.706 nan 8.270 nan 0.000 0.450 35 K N 2.804 123.131 120.400 -0.123 0.000 2.412 35 K HA 0.220 4.590 4.320 0.084 0.000 0.284 35 K C -0.602 175.830 176.600 -0.279 0.000 1.046 35 K CA -0.005 56.034 56.287 -0.414 0.000 0.999 35 K CB 0.889 33.009 32.500 -0.633 0.000 0.941 35 K HN 0.647 nan 8.250 nan 0.000 0.474 36 A N 3.495 126.178 122.820 -0.228 0.000 2.246 36 A HA 0.475 4.845 4.320 0.084 0.000 0.291 36 A C 1.122 178.612 177.584 -0.158 0.000 1.103 36 A CA 0.243 52.197 52.037 -0.140 0.000 0.844 36 A CB 0.579 19.532 19.000 -0.079 0.000 1.136 36 A HN 0.929 nan 8.150 nan 0.000 0.500 37 A N 0.042 122.798 122.820 -0.106 0.000 1.978 37 A HA -0.140 4.230 4.320 0.084 0.000 0.220 37 A C 1.215 178.736 177.584 -0.105 0.000 1.170 37 A CA 2.115 54.093 52.037 -0.098 0.000 0.636 37 A CB -0.639 18.321 19.000 -0.065 0.000 0.810 37 A HN 0.864 nan 8.150 nan 0.000 0.448 38 D N -2.193 118.144 120.400 -0.105 0.000 2.370 38 D HA 0.148 4.838 4.640 0.084 0.000 0.230 38 D C -0.231 175.980 176.300 -0.148 0.000 1.143 38 D CA 0.447 54.385 54.000 -0.104 0.000 0.834 38 D CB -0.259 40.495 40.800 -0.077 0.000 0.944 38 D HN 0.271 nan 8.370 nan 0.000 0.504 39 D N -0.574 119.703 120.400 -0.206 0.000 2.978 39 D HA -0.175 4.515 4.640 0.084 0.000 0.205 39 D C 0.141 176.191 176.300 -0.417 0.000 1.093 39 D CA 1.635 55.452 54.000 -0.306 0.000 1.006 39 D CB -1.788 38.863 40.800 -0.248 0.000 1.116 39 D HN 0.606 nan 8.370 nan 0.000 0.419 40 T N -3.188 111.179 114.554 -0.311 0.000 2.816 40 T HA 0.394 4.794 4.350 0.084 0.000 0.282 40 T C 0.289 174.779 174.700 -0.350 0.000 0.993 40 T CA -0.560 61.359 62.100 -0.301 0.000 0.994 40 T CB 0.839 69.638 68.868 -0.116 0.000 1.025 40 T HN 0.193 nan 8.240 nan 0.000 0.529 41 W N 1.095 122.328 121.300 -0.112 0.000 2.358 41 W HA 0.378 5.084 4.660 0.077 0.000 0.307 41 W C 0.701 177.267 176.519 0.078 0.000 1.203 41 W CA -0.718 56.569 57.345 -0.096 0.000 1.279 41 W CB 0.513 29.734 29.460 -0.399 0.000 1.264 41 W HN 0.768 nan 8.180 nan 0.000 0.474 42 E N 5.609 126.050 120.200 0.402 0.000 2.200 42 E HA 0.274 4.674 4.350 0.084 0.000 0.283 42 E C -2.208 174.685 176.600 0.489 0.000 1.015 42 E CA -2.373 54.237 56.400 0.350 0.000 0.819 42 E CB 1.103 30.930 29.700 0.211 0.000 1.081 42 E HN 0.029 nan 8.360 nan 0.000 0.397 43 P HA -0.040 nan 4.420 nan 0.000 0.264 43 P C -1.020 176.391 177.300 0.184 0.000 1.193 43 P CA 0.399 63.603 63.100 0.173 0.000 0.763 43 P CB 0.295 32.049 31.700 0.091 0.000 0.810 44 F N 3.661 123.574 119.950 -0.062 0.000 2.549 44 F HA 0.580 5.157 4.527 0.082 0.000 0.275 44 F C 0.239 176.025 175.800 -0.023 0.000 0.990 44 F CA 0.544 58.564 58.000 0.032 0.000 1.274 44 F CB 0.362 39.461 39.000 0.164 0.000 1.064 44 F HN 0.360 nan 8.300 nan 0.000 0.715 45 A N -0.556 122.193 122.820 -0.117 0.000 2.586 45 A HA 0.730 5.101 4.320 0.084 0.000 0.290 45 A C -1.103 176.382 177.584 -0.164 0.000 1.086 45 A CA -0.283 51.634 52.037 -0.199 0.000 0.665 45 A CB 1.002 19.875 19.000 -0.213 0.000 1.279 45 A HN 0.045 nan 8.150 nan 0.000 0.423 46 S N -1.677 113.921 115.700 -0.169 0.000 2.565 46 S HA 0.914 5.434 4.470 0.084 0.000 0.269 46 S C -0.213 174.271 174.600 -0.193 0.000 1.153 46 S CA 0.070 58.141 58.200 -0.215 0.000 0.835 46 S CB 2.066 65.149 63.200 -0.194 0.000 1.122 46 S HN 2.308 nan 8.310 nan 0.000 0.462 47 G N 1.152 109.813 108.800 -0.232 0.000 2.430 47 G HA2 0.549 4.559 3.960 0.084 0.000 0.300 47 G HA3 0.549 4.559 3.960 0.084 0.000 0.300 47 G C -2.384 172.411 174.900 -0.176 0.000 1.330 47 G CA -0.733 44.267 45.100 -0.166 0.000 0.813 47 G HN 0.552 nan 8.290 nan 0.000 0.487 48 K N 0.375 120.702 120.400 -0.122 0.000 2.318 48 K HA 0.617 4.987 4.320 0.084 0.000 0.249 48 K C 0.173 176.723 176.600 -0.084 0.000 0.942 48 K CA -0.660 55.563 56.287 -0.107 0.000 0.808 48 K CB 2.024 34.478 32.500 -0.077 0.000 1.189 48 K HN 0.779 nan 8.250 nan 0.000 0.428 49 T N -1.000 113.502 114.554 -0.087 0.000 2.900 49 T HA 0.076 4.477 4.350 0.084 0.000 0.307 49 T C 0.769 175.448 174.700 -0.035 0.000 1.065 49 T CA -0.721 61.338 62.100 -0.069 0.000 1.105 49 T CB 0.872 69.689 68.868 -0.085 0.000 0.979 49 T HN 0.589 nan 8.240 nan 0.000 0.544 50 S N 1.128 116.822 115.700 -0.011 0.000 2.671 50 S HA 0.236 4.756 4.470 0.084 0.000 0.272 50 S C 1.019 175.620 174.600 0.002 0.000 1.174 50 S CA -0.897 57.306 58.200 0.005 0.000 1.004 50 S CB 0.451 63.672 63.200 0.036 0.000 1.077 50 S HN 0.739 nan 8.310 nan 0.000 0.553 51 E N 0.652 120.855 120.200 0.005 0.000 2.472 51 E HA -0.060 4.340 4.350 0.084 0.000 0.200 51 E C 1.443 178.050 176.600 0.011 0.000 1.046 51 E CA 0.997 57.400 56.400 0.006 0.000 0.871 51 E CB -0.285 29.417 29.700 0.003 0.000 0.806 51 E HN 0.743 nan 8.360 nan 0.000 0.533 52 S N -1.204 114.506 115.700 0.017 0.000 2.577 52 S HA 0.281 4.801 4.470 0.084 0.000 0.219 52 S C 1.486 176.093 174.600 0.012 0.000 0.962 52 S CA 0.302 58.514 58.200 0.021 0.000 0.921 52 S CB 0.546 63.767 63.200 0.036 0.000 0.789 52 S HN 0.246 nan 8.310 nan 0.000 0.497 53 G N 0.747 109.546 108.800 -0.002 0.000 2.162 53 G HA2 -0.254 3.756 3.960 0.084 0.000 0.260 53 G HA3 -0.254 3.756 3.960 0.084 0.000 0.260 53 G C -0.260 174.610 174.900 -0.050 0.000 0.976 53 G CA 0.309 45.391 45.100 -0.029 0.000 0.655 53 G HN 0.621 nan 8.290 nan 0.000 0.533 54 E N -0.829 119.353 120.200 -0.030 0.000 2.214 54 E HA 0.654 5.054 4.350 0.084 0.000 0.274 54 E C -0.724 175.815 176.600 -0.102 0.000 0.977 54 E CA -1.003 55.341 56.400 -0.094 0.000 0.827 54 E CB 2.000 31.690 29.700 -0.016 0.000 1.130 54 E HN 0.177 nan 8.360 nan 0.000 0.394 55 L N 3.641 124.724 121.223 -0.233 0.000 2.401 55 L HA 0.252 4.642 4.340 0.084 0.000 0.263 55 L C -1.119 175.604 176.870 -0.245 0.000 1.004 55 L CA -0.298 54.440 54.840 -0.169 0.000 0.881 55 L CB 0.323 42.296 42.059 -0.144 0.000 1.219 55 L HN 0.558 nan 8.230 nan 0.000 0.441 56 H N 2.891 121.920 119.070 -0.069 0.000 2.517 56 H HA 0.519 5.126 4.556 0.084 0.000 0.346 56 H C 0.819 176.102 175.328 -0.075 0.000 1.222 56 H CA 0.049 56.057 56.048 -0.067 0.000 1.314 56 H CB 1.505 31.235 29.762 -0.054 0.000 1.609 56 H HN 0.761 nan 8.280 nan 0.000 0.571 57 G N 0.764 109.596 108.800 0.053 0.000 2.160 57 G HA2 -0.264 3.746 3.960 0.084 0.000 0.251 57 G HA3 -0.264 3.746 3.960 0.084 0.000 0.251 57 G C 1.004 175.867 174.900 -0.062 0.000 1.008 57 G CA 0.558 45.653 45.100 -0.008 0.000 0.724 57 G HN 0.531 nan 8.290 nan 0.000 0.514 58 L N -1.072 120.096 121.223 -0.092 0.000 2.093 58 L HA 0.214 4.605 4.340 0.084 0.000 0.208 58 L C 1.747 178.518 176.870 -0.164 0.000 1.085 58 L CA 1.922 56.685 54.840 -0.128 0.000 0.755 58 L CB -0.029 41.952 42.059 -0.130 0.000 0.904 58 L HN 0.447 nan 8.230 nan 0.000 0.435 59 T N -2.237 112.227 114.554 -0.150 0.000 2.681 59 T HA 0.490 4.891 4.350 0.084 0.000 0.296 59 T C -0.881 173.784 174.700 -0.059 0.000 1.157 59 T CA -0.163 61.856 62.100 -0.135 0.000 1.025 59 T CB 1.733 70.551 68.868 -0.084 0.000 1.441 59 T HN 0.186 nan 8.240 nan 0.000 0.504 60 T N -1.183 113.383 114.554 0.020 0.000 2.887 60 T HA 0.539 4.939 4.350 0.084 0.000 0.292 60 T C 0.713 175.510 174.700 0.162 0.000 1.087 60 T CA -0.701 61.438 62.100 0.064 0.000 1.009 60 T CB 1.614 70.509 68.868 0.045 0.000 1.203 60 T HN 0.588 nan 8.240 nan 0.000 0.518 61 E N -0.139 120.155 120.200 0.156 0.000 2.265 61 E HA -0.166 4.234 4.350 0.084 0.000 0.196 61 E C 1.641 178.347 176.600 0.176 0.000 0.996 61 E CA 1.030 57.548 56.400 0.196 0.000 0.832 61 E CB 0.032 29.813 29.700 0.136 0.000 0.756 61 E HN 0.752 nan 8.360 nan 0.000 0.491 62 E N 1.117 121.400 120.200 0.137 0.000 2.150 62 E HA -0.179 4.221 4.350 0.084 0.000 0.193 62 E C 1.330 178.025 176.600 0.159 0.000 0.985 62 E CA 1.321 57.791 56.400 0.116 0.000 0.814 62 E CB 0.163 29.911 29.700 0.080 0.000 0.752 62 E HN 0.270 nan 8.360 nan 0.000 0.466 63 E N -1.461 118.869 120.200 0.218 0.000 2.340 63 E HA 0.053 4.453 4.350 0.084 0.000 0.198 63 E C -0.239 176.683 176.600 0.537 0.000 0.961 63 E CA -0.234 56.350 56.400 0.307 0.000 0.905 63 E CB 0.174 30.004 29.700 0.216 0.000 0.884 63 E HN 0.123 nan 8.360 nan 0.000 0.491 64 F N 3.370 123.497 119.950 0.297 0.000 2.541 64 F HA 0.144 4.720 4.527 0.082 0.000 0.351 64 F C 0.111 176.001 175.800 0.149 0.000 1.209 64 F CA -1.291 56.853 58.000 0.240 0.000 1.277 64 F CB -0.157 38.931 39.000 0.146 0.000 1.632 64 F HN -0.306 nan 8.300 nan 0.000 0.619 65 V N 0.916 120.892 119.914 0.104 0.000 3.170 65 V HA 0.420 4.590 4.120 0.084 0.000 0.309 65 V C 0.410 176.432 176.094 -0.120 0.000 1.071 65 V CA -1.140 61.154 62.300 -0.010 0.000 1.063 65 V CB 0.721 32.571 31.823 0.045 0.000 1.123 65 V HN 0.463 nan 8.190 nan 0.000 0.464 66 E N 0.771 120.912 120.200 -0.098 0.000 2.442 66 E HA 0.465 4.865 4.350 0.084 0.000 0.262 66 E C 0.366 176.908 176.600 -0.096 0.000 1.004 66 E CA 1.013 57.353 56.400 -0.100 0.000 0.928 66 E CB 0.566 30.232 29.700 -0.057 0.000 0.937 66 E HN 1.185 nan 8.360 nan 0.000 0.446 67 G N 1.572 110.307 108.800 -0.109 0.000 2.333 67 G HA2 0.235 4.245 3.960 0.084 0.000 0.288 67 G HA3 0.235 4.245 3.960 0.084 0.000 0.288 67 G C -1.487 173.228 174.900 -0.309 0.000 1.286 67 G CA -1.030 43.920 45.100 -0.250 0.000 0.865 67 G HN 0.393 nan 8.290 nan 0.000 0.506 68 I N 0.697 120.996 120.570 -0.452 0.000 2.378 68 I HA 0.529 4.750 4.170 0.084 0.000 0.291 68 I C -1.064 174.780 176.117 -0.455 0.000 0.992 68 I CA -0.664 60.455 61.300 -0.303 0.000 1.154 68 I CB 1.600 39.502 38.000 -0.163 0.000 1.315 68 I HN 0.434 nan 8.210 nan 0.000 0.448 69 Y N 4.742 124.823 120.300 -0.365 0.000 2.485 69 Y HA 0.486 5.086 4.550 0.083 0.000 0.345 69 Y C -0.151 175.575 175.900 -0.290 0.000 0.998 69 Y CA -0.840 57.044 58.100 -0.359 0.000 1.059 69 Y CB 2.080 40.055 38.460 -0.809 0.000 1.234 69 Y HN 0.370 nan 8.280 nan 0.000 0.461 70 K N 1.912 122.223 120.400 -0.148 0.000 2.323 70 K HA 0.694 5.064 4.320 0.084 0.000 0.259 70 K C -1.911 174.678 176.600 -0.018 0.000 0.947 70 K CA -0.604 55.492 56.287 -0.318 0.000 0.819 70 K CB 1.295 33.094 32.500 -1.168 0.000 1.109 70 K HN 0.520 nan 8.250 nan 0.000 0.429 71 V N 4.038 123.986 119.914 0.056 0.000 2.370 71 V HA 0.263 4.433 4.120 0.084 0.000 0.279 71 V C -0.404 175.693 176.094 0.004 0.000 1.029 71 V CA -0.537 61.803 62.300 0.067 0.000 0.870 71 V CB 1.175 33.055 31.823 0.095 0.000 0.984 71 V HN 0.828 nan 8.190 nan 0.000 0.451 72 E N 4.970 125.188 120.200 0.030 0.000 2.165 72 E HA 0.591 4.991 4.350 0.084 0.000 0.266 72 E C -1.334 175.285 176.600 0.031 0.000 0.889 72 E CA -0.634 55.768 56.400 0.003 0.000 0.756 72 E CB 1.496 31.202 29.700 0.009 0.000 1.131 72 E HN 0.639 nan 8.360 nan 0.000 0.411 73 I N 3.529 124.106 120.570 0.011 0.000 2.377 73 I HA 0.206 4.426 4.170 0.084 0.000 0.293 73 I C -0.468 175.686 176.117 0.062 0.000 0.987 73 I CA -0.907 60.384 61.300 -0.015 0.000 1.185 73 I CB 1.525 39.461 38.000 -0.108 0.000 1.341 73 I HN 0.418 nan 8.210 nan 0.000 0.455 74 D N 4.131 124.575 120.400 0.073 0.000 2.343 74 D HA 0.158 4.848 4.640 0.084 0.000 0.255 74 D C 0.956 177.244 176.300 -0.020 0.000 1.187 74 D CA 0.221 54.289 54.000 0.114 0.000 0.875 74 D CB 1.235 42.111 40.800 0.127 0.000 1.136 74 D HN 0.667 nan 8.370 nan 0.000 0.469 75 T N -1.274 113.264 114.554 -0.028 0.000 3.043 75 T HA 0.063 4.463 4.350 0.084 0.000 0.272 75 T C 1.427 176.149 174.700 0.037 0.000 0.990 75 T CA -0.446 61.635 62.100 -0.033 0.000 0.897 75 T CB 0.405 69.325 68.868 0.087 0.000 1.111 75 T HN 0.225 nan 8.240 nan 0.000 0.529 76 K N 2.467 122.851 120.400 -0.026 0.000 2.044 76 K HA -0.135 4.235 4.320 0.084 0.000 0.210 76 K C 2.090 178.713 176.600 0.039 0.000 1.049 76 K CA 2.014 58.287 56.287 -0.024 0.000 0.927 76 K CB -0.197 32.250 32.500 -0.088 0.000 0.713 76 K HN 0.482 nan 8.250 nan 0.000 0.443 77 S N -1.123 114.594 115.700 0.028 0.000 2.540 77 S HA -0.003 4.517 4.470 0.084 0.000 0.218 77 S C 1.441 176.040 174.600 -0.003 0.000 0.977 77 S CA -0.590 57.624 58.200 0.023 0.000 0.918 77 S CB -0.152 63.048 63.200 0.001 0.000 0.806 77 S HN 0.419 nan 8.310 nan 0.000 0.496 78 Y N 1.814 122.014 120.300 -0.166 0.000 2.224 78 Y HA 0.061 4.659 4.550 0.080 0.000 0.289 78 Y C 0.977 176.657 175.900 -0.366 0.000 1.146 78 Y CA 1.433 59.303 58.100 -0.384 0.000 1.182 78 Y CB -0.000 38.020 38.460 -0.733 0.000 0.983 78 Y HN 0.422 nan 8.280 nan 0.000 0.524 79 W N 0.421 121.727 121.300 0.009 0.000 2.616 79 W HA 0.236 4.940 4.660 0.073 0.000 0.419 79 W C 1.216 177.716 176.519 -0.032 0.000 0.835 79 W CA -0.554 56.759 57.345 -0.053 0.000 2.483 79 W CB 0.050 29.540 29.460 0.051 0.000 1.289 79 W HN 0.024 nan 8.180 nan 0.000 0.755 80 K N 1.840 122.298 120.400 0.097 0.000 2.057 80 K HA -0.133 4.237 4.320 0.084 0.000 0.207 80 K C 2.243 178.871 176.600 0.047 0.000 1.049 80 K CA 2.033 58.358 56.287 0.064 0.000 0.931 80 K CB -0.267 32.243 32.500 0.016 0.000 0.714 80 K HN 0.071 nan 8.250 nan 0.000 0.440 81 A N 0.373 123.198 122.820 0.008 0.000 2.019 81 A HA -0.100 4.270 4.320 0.084 0.000 0.219 81 A C 2.051 179.658 177.584 0.038 0.000 1.164 81 A CA 1.174 53.213 52.037 0.004 0.000 0.644 81 A CB -0.601 18.376 19.000 -0.038 0.000 0.805 81 A HN 0.277 nan 8.150 nan 0.000 0.449 82 L N -1.309 119.965 121.223 0.085 0.000 2.079 82 L HA -0.086 4.304 4.340 0.084 0.000 0.210 82 L C 1.853 178.768 176.870 0.075 0.000 1.081 82 L CA 1.174 56.075 54.840 0.102 0.000 0.752 82 L CB -0.623 41.539 42.059 0.170 0.000 0.896 82 L HN 0.641 nan 8.230 nan 0.000 0.433 83 G N 0.298 109.146 108.800 0.081 0.000 2.140 83 G HA2 -0.228 3.782 3.960 0.084 0.000 0.211 83 G HA3 -0.228 3.782 3.960 0.084 0.000 0.211 83 G C -0.108 174.840 174.900 0.080 0.000 1.013 83 G CA -0.277 44.863 45.100 0.067 0.000 0.705 83 G HN 0.258 nan 8.290 nan 0.000 0.508 84 I N 0.877 121.516 120.570 0.115 0.000 2.498 84 I HA 0.473 4.693 4.170 0.084 0.000 0.290 84 I C 0.294 176.503 176.117 0.153 0.000 1.032 84 I CA -0.874 60.503 61.300 0.128 0.000 1.073 84 I CB 2.116 40.184 38.000 0.113 0.000 1.251 84 I HN 0.154 nan 8.210 nan 0.000 0.426 85 S N 8.255 124.044 115.700 0.149 0.000 2.489 85 S HA 0.479 5.000 4.470 0.084 0.000 0.277 85 S C -2.178 172.471 174.600 0.081 0.000 1.230 85 S CA -1.243 57.029 58.200 0.120 0.000 1.053 85 S CB 0.769 64.031 63.200 0.103 0.000 0.955 85 S HN 0.369 nan 8.310 nan 0.000 0.488 86 P HA 0.175 nan 4.420 nan 0.000 0.279 86 P C 1.009 178.007 177.300 -0.502 0.000 1.282 86 P CA -0.521 62.404 63.100 -0.291 0.000 0.788 86 P CB 0.440 32.124 31.700 -0.027 0.000 1.139 87 M N -2.214 116.901 119.600 -0.808 0.000 2.476 87 M HA 0.092 4.622 4.480 0.084 0.000 0.262 87 M C 0.323 176.605 176.300 -0.030 0.000 1.079 87 M CA 1.471 56.478 55.300 -0.487 0.000 1.104 87 M CB -0.664 31.707 32.600 -0.382 0.000 1.409 87 M HN 0.337 nan 8.290 nan 0.000 0.467 88 H N 0.204 119.199 119.070 -0.124 0.000 3.037 88 H HA 0.188 4.750 4.556 0.011 0.000 0.336 88 H C -0.340 174.936 175.328 -0.086 0.000 1.323 88 H CA -0.554 55.455 56.048 -0.064 0.000 1.159 88 H CB 1.134 30.893 29.762 -0.005 0.000 1.882 88 H HN 0.247 nan 8.280 nan 0.000 0.535 89 E N 0.753 120.430 120.200 -0.871 0.000 2.478 89 E HA 0.003 4.403 4.350 0.084 0.000 0.198 89 E C -0.501 175.638 176.600 -0.768 0.000 1.046 89 E CA 0.731 56.697 56.400 -0.725 0.000 0.870 89 E CB 0.214 29.478 29.700 -0.728 0.000 0.818 89 E HN 0.574 nan 8.360 nan 0.000 0.527 90 H N -0.535 118.295 119.070 -0.400 0.000 2.865 90 H HA 0.666 5.279 4.556 0.095 0.000 0.372 90 H C -1.196 174.167 175.328 0.057 0.000 1.173 90 H CA -0.855 55.149 56.048 -0.074 0.000 1.147 90 H CB 1.884 31.656 29.762 0.017 0.000 1.805 90 H HN 0.154 nan 8.280 nan 0.000 0.553 91 A N 1.345 124.227 122.820 0.104 0.000 2.304 91 A HA 0.573 4.943 4.320 0.084 0.000 0.323 91 A C -0.731 176.782 177.584 -0.117 0.000 1.195 91 A CA -0.778 51.193 52.037 -0.112 0.000 0.826 91 A CB 0.400 19.218 19.000 -0.303 0.000 1.184 91 A HN 0.742 nan 8.150 nan 0.000 0.496 92 E N 0.397 120.513 120.200 -0.139 0.000 2.277 92 E HA 0.677 5.077 4.350 0.084 0.000 0.266 92 E C -0.659 175.912 176.600 -0.049 0.000 0.901 92 E CA -0.973 55.391 56.400 -0.059 0.000 0.782 92 E CB 2.042 31.742 29.700 0.000 0.000 1.228 92 E HN 1.083 nan 8.360 nan 0.000 0.424 93 V N -1.320 118.598 119.914 0.008 0.000 2.777 93 V HA 0.701 4.871 4.120 0.084 0.000 0.306 93 V C -1.158 175.024 176.094 0.146 0.000 1.112 93 V CA -0.863 61.500 62.300 0.106 0.000 0.917 93 V CB 1.636 33.533 31.823 0.124 0.000 1.018 93 V HN 0.558 nan 8.190 nan 0.000 0.426 94 V N 6.383 126.400 119.914 0.172 0.000 2.435 94 V HA 0.771 4.941 4.120 0.084 0.000 0.290 94 V C -0.218 176.046 176.094 0.283 0.000 1.030 94 V CA -0.255 62.149 62.300 0.174 0.000 0.881 94 V CB 1.254 33.181 31.823 0.173 0.000 0.983 94 V HN 1.093 nan 8.190 nan 0.000 0.445 95 F N 1.341 121.367 119.950 0.126 0.000 2.599 95 F HA 0.804 5.380 4.527 0.082 0.000 0.311 95 F C -0.266 175.604 175.800 0.116 0.000 1.076 95 F CA -0.760 57.307 58.000 0.112 0.000 0.937 95 F CB 1.710 40.764 39.000 0.091 0.000 1.282 95 F HN 0.271 nan 8.300 nan 0.000 0.460 96 T N 2.552 117.199 114.554 0.156 0.000 2.749 96 T HA 0.697 5.098 4.350 0.084 0.000 0.287 96 T C -0.068 174.704 174.700 0.121 0.000 0.970 96 T CA -0.305 61.822 62.100 0.045 0.000 0.980 96 T CB 1.044 69.951 68.868 0.066 0.000 0.924 96 T HN 0.913 nan 8.240 nan 0.000 0.456 97 A N 3.355 126.149 122.820 -0.044 0.000 2.295 97 A HA 0.627 4.997 4.320 0.084 0.000 0.318 97 A C 0.853 178.416 177.584 -0.035 0.000 1.134 97 A CA -0.693 51.260 52.037 -0.140 0.000 0.827 97 A CB 0.079 18.714 19.000 -0.607 0.000 1.136 97 A HN 0.826 nan 8.150 nan 0.000 0.493 98 N N 0.250 119.005 118.700 0.091 0.000 2.681 98 N HA -0.203 4.587 4.740 0.084 0.000 0.250 98 N C 0.464 175.998 175.510 0.041 0.000 1.133 98 N CA 1.438 54.521 53.050 0.055 0.000 0.732 98 N CB -0.895 37.538 38.487 -0.089 0.000 1.107 98 N HN 0.866 nan 8.380 nan 0.000 0.559 99 D N -1.220 119.224 120.400 0.073 0.000 2.311 99 D HA -0.077 4.613 4.640 0.084 0.000 0.212 99 D C 0.135 176.460 176.300 0.042 0.000 0.972 99 D CA 1.183 55.211 54.000 0.047 0.000 0.887 99 D CB -0.233 40.598 40.800 0.052 0.000 0.915 99 D HN 0.262 nan 8.370 nan 0.000 0.497 100 S N -0.468 115.265 115.700 0.054 0.000 2.665 100 S HA 0.604 5.124 4.470 0.084 0.000 0.235 100 S C 0.294 174.917 174.600 0.037 0.000 1.084 100 S CA -0.427 57.796 58.200 0.039 0.000 1.151 100 S CB 0.970 64.192 63.200 0.036 0.000 1.151 100 S HN 0.738 nan 8.310 nan 0.000 0.461 101 G N 2.679 111.501 108.800 0.038 0.000 2.603 101 G HA2 -0.044 3.966 3.960 0.084 0.000 0.686 101 G HA3 -0.044 3.966 3.960 0.084 0.000 0.686 101 G C -3.592 171.343 174.900 0.057 0.000 1.286 101 G CA -1.242 43.881 45.100 0.039 0.000 0.871 101 G HN 0.141 nan 8.290 nan 0.000 0.568 102 P HA 0.556 nan 4.420 nan 0.000 0.287 102 P C -0.352 177.010 177.300 0.103 0.000 1.294 102 P CA 0.061 63.219 63.100 0.096 0.000 0.776 102 P CB 1.036 32.791 31.700 0.093 0.000 0.889 103 R N 2.193 122.790 120.500 0.161 0.000 2.621 103 R HA 0.371 4.761 4.340 0.084 0.000 0.284 103 R C 0.047 176.373 176.300 0.043 0.000 0.998 103 R CA -0.689 55.433 56.100 0.036 0.000 0.895 103 R CB 2.135 32.374 30.300 -0.101 0.000 1.195 103 R HN 0.347 nan 8.270 nan 0.000 0.450 104 R N 2.607 123.081 120.500 -0.043 0.000 2.438 104 R HA 0.187 4.577 4.340 0.084 0.000 0.287 104 R C -0.777 175.414 176.300 -0.181 0.000 1.077 104 R CA 0.027 56.139 56.100 0.020 0.000 1.034 104 R CB 0.659 30.956 30.300 -0.005 0.000 0.993 104 R HN 0.518 nan 8.270 nan 0.000 0.459 105 Y N 0.239 120.546 120.300 0.013 0.000 2.341 105 Y HA 0.222 4.822 4.550 0.084 0.000 0.338 105 Y C 0.326 176.136 175.900 -0.150 0.000 0.965 105 Y CA -0.518 57.528 58.100 -0.090 0.000 1.108 105 Y CB 2.411 40.780 38.460 -0.152 0.000 1.180 105 Y HN 0.409 nan 8.280 nan 0.000 0.458 106 T N 5.302 119.821 114.554 -0.059 0.000 2.779 106 T HA 0.464 4.864 4.350 0.084 0.000 0.280 106 T C -0.493 174.139 174.700 -0.113 0.000 0.987 106 T CA -0.540 61.507 62.100 -0.088 0.000 0.966 106 T CB 0.406 69.226 68.868 -0.080 0.000 0.933 106 T HN 0.252 nan 8.240 nan 0.000 0.442 107 I N 3.351 123.836 120.570 -0.142 0.000 2.312 107 I HA 0.518 4.738 4.170 0.084 0.000 0.290 107 I C 0.381 176.445 176.117 -0.089 0.000 1.008 107 I CA -1.001 60.216 61.300 -0.138 0.000 1.226 107 I CB 0.566 38.464 38.000 -0.170 0.000 1.371 107 I HN 0.649 nan 8.210 nan 0.000 0.468 108 A N 5.906 128.694 122.820 -0.054 0.000 2.287 108 A HA 0.855 5.225 4.320 0.084 0.000 0.317 108 A C -0.176 177.406 177.584 -0.004 0.000 1.220 108 A CA -0.513 51.504 52.037 -0.034 0.000 0.835 108 A CB 1.031 20.019 19.000 -0.020 0.000 1.180 108 A HN 0.788 nan 8.150 nan 0.000 0.500 109 A N 2.774 125.588 122.820 -0.011 0.000 2.318 109 A HA 0.753 5.123 4.320 0.084 0.000 0.317 109 A C -0.708 176.902 177.584 0.044 0.000 1.159 109 A CA -0.438 51.608 52.037 0.015 0.000 0.799 109 A CB 0.648 19.612 19.000 -0.061 0.000 1.194 109 A HN 0.743 nan 8.150 nan 0.000 0.479 110 M N 2.889 122.554 119.600 0.110 0.000 2.072 110 M HA 0.469 4.999 4.480 0.084 0.000 0.331 110 M C -0.949 175.466 176.300 0.192 0.000 1.004 110 M CA 0.212 55.587 55.300 0.124 0.000 0.952 110 M CB 0.921 33.586 32.600 0.108 0.000 1.511 110 M HN 0.572 nan 8.290 nan 0.000 0.422 111 L N 1.784 123.140 121.223 0.222 0.000 2.334 111 L HA 0.775 5.165 4.340 0.084 0.000 0.276 111 L C -0.160 176.911 176.870 0.335 0.000 1.014 111 L CA -0.499 54.539 54.840 0.330 0.000 0.815 111 L CB 1.988 44.306 42.059 0.431 0.000 1.268 111 L HN 0.595 nan 8.230 nan 0.000 0.428 112 S N 1.442 117.194 115.700 0.086 0.000 2.667 112 S HA 0.461 4.981 4.470 0.084 0.000 0.292 112 S C -2.169 172.025 174.600 -0.678 0.000 1.126 112 S CA -0.982 57.003 58.200 -0.358 0.000 0.881 112 S CB 2.336 65.443 63.200 -0.155 0.000 1.132 112 S HN 0.343 nan 8.310 nan 0.000 0.492 113 P HA 0.008 nan 4.420 nan 0.000 0.218 113 P C -0.039 176.992 177.300 -0.447 0.000 1.149 113 P CA 1.342 64.016 63.100 -0.710 0.000 0.817 113 P CB 0.053 31.494 31.700 -0.432 0.000 0.785 114 Y N -2.260 117.946 120.300 -0.156 0.000 2.707 114 Y HA 0.442 5.043 4.550 0.085 0.000 0.249 114 Y C 0.450 176.330 175.900 -0.032 0.000 1.166 114 Y CA -0.159 57.911 58.100 -0.051 0.000 1.184 114 Y CB 0.883 39.310 38.460 -0.055 0.000 1.240 114 Y HN -0.211 nan 8.280 nan 0.000 0.547 115 S N 0.052 115.787 115.700 0.059 0.000 2.542 115 S HA 0.600 5.120 4.470 0.084 0.000 0.276 115 S C -1.497 173.163 174.600 0.100 0.000 1.148 115 S CA -0.523 57.686 58.200 0.016 0.000 0.886 115 S CB 0.719 63.918 63.200 -0.003 0.000 1.109 115 S HN 0.252 nan 8.310 nan 0.000 0.458 116 Y N 0.047 120.367 120.300 0.033 0.000 2.896 116 Y HA 0.879 5.475 4.550 0.077 0.000 0.317 116 Y C -0.802 175.122 175.900 0.041 0.000 1.444 116 Y CA -1.118 57.008 58.100 0.044 0.000 1.084 116 Y CB 0.795 39.294 38.460 0.065 0.000 1.382 116 Y HN 0.421 nan 8.280 nan 0.000 0.471 117 S N 0.594 116.492 115.700 0.331 0.000 2.532 117 S HA 0.627 5.147 4.470 0.084 0.000 0.299 117 S C -1.176 173.642 174.600 0.363 0.000 1.105 117 S CA -0.704 57.628 58.200 0.219 0.000 1.018 117 S CB 1.458 64.728 63.200 0.115 0.000 1.021 117 S HN 0.846 nan 8.310 nan 0.000 0.483 118 T N -0.278 114.466 114.554 0.316 0.000 2.809 118 T HA 0.772 5.172 4.350 0.084 0.000 0.284 118 T C -0.465 174.310 174.700 0.125 0.000 0.992 118 T CA -0.757 61.474 62.100 0.219 0.000 0.957 118 T CB 1.384 70.409 68.868 0.261 0.000 0.942 118 T HN 0.590 nan 8.240 nan 0.000 0.439 119 T N 0.212 114.808 114.554 0.069 0.000 2.956 119 T HA 0.709 5.109 4.350 0.084 0.000 0.312 119 T C -1.038 173.664 174.700 0.003 0.000 1.151 119 T CA -0.689 61.436 62.100 0.042 0.000 1.024 119 T CB 1.474 70.362 68.868 0.034 0.000 1.140 119 T HN 1.152 nan 8.240 nan 0.000 0.473 120 A N 3.424 126.245 122.820 0.001 0.000 2.258 120 A HA 0.710 5.081 4.320 0.084 0.000 0.316 120 A C -0.248 177.314 177.584 -0.037 0.000 1.279 120 A CA -0.661 51.354 52.037 -0.036 0.000 0.876 120 A CB 0.708 19.704 19.000 -0.006 0.000 1.170 120 A HN 0.956 nan 8.150 nan 0.000 0.520 121 V N 3.767 123.640 119.914 -0.069 0.000 2.370 121 V HA 0.414 4.584 4.120 0.084 0.000 0.279 121 V C -0.276 175.720 176.094 -0.164 0.000 1.029 121 V CA -0.359 61.891 62.300 -0.084 0.000 0.870 121 V CB 1.161 32.944 31.823 -0.066 0.000 0.984 121 V HN 0.595 nan 8.190 nan 0.000 0.451 122 V N 4.630 124.425 119.914 -0.198 0.000 2.483 122 V HA 0.698 4.868 4.120 0.084 0.000 0.297 122 V C 0.138 176.093 176.094 -0.231 0.000 1.027 122 V CA -0.354 61.729 62.300 -0.363 0.000 0.855 122 V CB 1.925 33.488 31.823 -0.434 0.000 0.995 122 V HN 1.011 nan 8.190 nan 0.000 0.424 123 T N 1.433 115.856 114.554 -0.218 0.000 2.901 123 T HA 0.763 5.163 4.350 0.084 0.000 0.293 123 T C -0.392 174.254 174.700 -0.090 0.000 1.084 123 T CA -0.446 61.583 62.100 -0.118 0.000 1.008 123 T CB 2.231 71.049 68.868 -0.083 0.000 1.170 123 T HN 1.263 nan 8.240 nan 0.000 0.509 124 N N 0.000 118.669 118.700 -0.052 0.000 1.763 124 N HA 0.000 4.790 4.740 0.084 0.000 0.220 124 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 124 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667