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 3d7p_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT 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 0.000 175.018 174.990 0.047 0.000 1.270 10 C CA 0.000 59.038 59.018 0.034 0.000 1.963 10 C CB 0.000 27.771 27.740 0.052 0.000 2.134 11 P HA 0.099 nan 4.420 nan 0.000 0.229 11 P C 0.022 177.389 177.300 0.111 0.000 1.160 11 P CA 0.740 63.929 63.100 0.149 0.000 0.777 11 P CB 0.459 32.344 31.700 0.307 0.000 0.814 12 L N 0.125 121.285 121.223 -0.106 0.000 2.406 12 L HA 0.589 4.929 4.340 0.000 0.000 0.272 12 L C -0.927 175.888 176.870 -0.091 0.000 0.980 12 L CA -0.749 54.000 54.840 -0.151 0.000 0.831 12 L CB 2.007 43.761 42.059 -0.509 0.000 1.253 12 L HN -0.221 nan 8.230 nan 0.000 0.406 13 M N 5.423 124.994 119.600 -0.050 0.000 2.464 13 M HA 0.632 5.112 4.480 0.000 0.000 0.308 13 M C -1.896 174.337 176.300 -0.112 0.000 1.127 13 M CA -0.611 54.631 55.300 -0.097 0.000 0.913 13 M CB 2.166 34.730 32.600 -0.061 0.000 1.689 13 M HN 0.391 nan 8.290 nan 0.000 0.445 14 V N 4.279 124.096 119.914 -0.161 0.000 2.604 14 V HA 0.568 4.688 4.120 0.000 0.000 0.305 14 V C -0.649 175.346 176.094 -0.165 0.000 1.043 14 V CA -0.831 61.389 62.300 -0.134 0.000 0.888 14 V CB 2.128 33.884 31.823 -0.111 0.000 0.995 14 V HN 0.846 nan 8.190 nan 0.000 0.429 15 K N 3.226 123.548 120.400 -0.131 0.000 2.397 15 K HA 0.806 5.126 4.320 0.000 0.000 0.253 15 K C -1.885 174.643 176.600 -0.120 0.000 0.932 15 K CA -0.482 55.728 56.287 -0.128 0.000 0.795 15 K CB 2.221 34.661 32.500 -0.099 0.000 1.159 15 K HN 0.484 nan 8.250 nan 0.000 0.424 16 V N 5.599 125.429 119.914 -0.139 0.000 2.531 16 V HA 0.482 4.602 4.120 0.000 0.000 0.301 16 V C -0.613 175.384 176.094 -0.161 0.000 1.034 16 V CA -0.872 61.330 62.300 -0.164 0.000 0.865 16 V CB 1.480 33.175 31.823 -0.213 0.000 0.995 16 V HN 0.692 nan 8.190 nan 0.000 0.424 17 L N 3.209 124.349 121.223 -0.139 0.000 2.362 17 L HA 0.625 4.965 4.340 0.000 0.000 0.271 17 L C -0.724 176.082 176.870 -0.106 0.000 1.002 17 L CA -0.587 54.194 54.840 -0.099 0.000 0.818 17 L CB 2.300 44.326 42.059 -0.055 0.000 1.298 17 L HN 0.561 nan 8.230 nan 0.000 0.420 18 D N 1.653 122.032 120.400 -0.035 0.000 2.359 18 D HA 0.326 4.966 4.640 0.000 0.000 0.230 18 D C 0.478 176.821 176.300 0.072 0.000 1.118 18 D CA -0.270 53.758 54.000 0.048 0.000 0.844 18 D CB 2.167 43.106 40.800 0.233 0.000 1.059 18 D HN 0.621 nan 8.370 nan 0.000 0.493 19 A N 3.385 126.240 122.820 0.058 0.000 2.167 19 A HA 0.024 4.344 4.320 0.000 0.000 0.214 19 A C 1.910 179.553 177.584 0.099 0.000 1.151 19 A CA 0.402 52.478 52.037 0.066 0.000 0.735 19 A CB 0.146 19.177 19.000 0.051 0.000 0.802 19 A HN 0.489 nan 8.150 nan 0.000 0.467 20 V N -0.458 119.547 119.914 0.151 0.000 2.446 20 V HA -0.099 4.021 4.120 0.000 0.000 0.244 20 V C 2.408 178.568 176.094 0.110 0.000 1.039 20 V CA 1.799 64.182 62.300 0.139 0.000 1.045 20 V CB -0.551 31.377 31.823 0.175 0.000 0.681 20 V HN 0.521 nan 8.190 nan 0.000 0.459 21 R N -0.057 120.521 120.500 0.129 0.000 2.254 21 R HA 0.274 4.614 4.340 0.000 0.000 0.195 21 R C 1.422 177.771 176.300 0.083 0.000 0.957 21 R CA 0.645 56.808 56.100 0.106 0.000 1.024 21 R CB 0.233 30.614 30.300 0.135 0.000 0.952 21 R HN 0.537 nan 8.270 nan 0.000 0.484 22 G N 1.990 110.836 108.800 0.078 0.000 2.298 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 22 G C -0.207 174.724 174.900 0.051 0.000 1.075 22 G CA 0.496 45.628 45.100 0.054 0.000 0.960 22 G HN 0.423 nan 8.290 nan 0.000 0.502 23 S N -1.098 114.640 115.700 0.062 0.000 2.595 23 S HA 0.890 5.360 4.470 0.000 0.000 0.281 23 S C -2.781 171.839 174.600 0.033 0.000 1.117 23 S CA -1.483 56.752 58.200 0.059 0.000 0.873 23 S CB 3.376 66.635 63.200 0.097 0.000 1.108 23 S HN 0.242 nan 8.310 nan 0.000 0.477 24 P HA 0.278 nan 4.420 nan 0.000 0.268 24 P C -0.756 176.506 177.300 -0.063 0.000 1.205 24 P CA -0.020 63.060 63.100 -0.034 0.000 0.771 24 P CB 0.307 31.992 31.700 -0.026 0.000 0.858 25 A N 4.831 127.527 122.820 -0.207 0.000 2.310 25 A HA 0.423 4.743 4.320 0.000 0.000 0.300 25 A C 0.386 177.706 177.584 -0.440 0.000 1.269 25 A CA -0.587 51.117 52.037 -0.554 0.000 0.909 25 A CB -0.656 17.860 19.000 -0.806 0.000 1.144 25 A HN 0.472 nan 8.150 nan 0.000 0.540 26 I N 1.898 122.318 120.570 -0.249 0.000 2.488 26 I HA 0.216 4.386 4.170 0.000 0.000 0.299 26 I C 0.874 176.988 176.117 -0.006 0.000 0.984 26 I CA -0.387 60.877 61.300 -0.060 0.000 1.250 26 I CB 1.060 39.093 38.000 0.055 0.000 1.389 26 I HN 0.832 nan 8.210 nan 0.000 0.488 27 N N 2.398 121.092 118.700 -0.011 0.000 2.747 27 N HA -0.153 4.587 4.740 0.000 0.000 0.249 27 N C -0.830 174.695 175.510 0.025 0.000 1.107 27 N CA 0.326 53.389 53.050 0.021 0.000 0.707 27 N CB -0.721 37.806 38.487 0.068 0.000 1.054 27 N HN 0.303 nan 8.380 nan 0.000 0.555 28 V N 0.534 120.417 119.914 -0.051 0.000 2.530 28 V HA 0.574 4.694 4.120 0.000 0.000 0.282 28 V C 1.040 177.123 176.094 -0.018 0.000 1.048 28 V CA -0.181 62.098 62.300 -0.036 0.000 0.997 28 V CB 1.125 32.859 31.823 -0.149 0.000 0.987 28 V HN 0.390 nan 8.190 nan 0.000 0.477 29 A N 5.656 128.499 122.820 0.038 0.000 2.409 29 A HA 0.604 4.924 4.320 0.000 0.000 0.262 29 A C -0.379 177.245 177.584 0.067 0.000 1.113 29 A CA -0.216 51.848 52.037 0.046 0.000 0.790 29 A CB 0.387 19.469 19.000 0.137 0.000 1.046 29 A HN 0.686 nan 8.150 nan 0.000 0.496 30 V N 4.783 124.677 119.914 -0.032 0.000 2.487 30 V HA 0.368 4.488 4.120 0.000 0.000 0.298 30 V C -0.395 175.615 176.094 -0.140 0.000 1.028 30 V CA -0.526 61.759 62.300 -0.025 0.000 0.860 30 V CB 1.415 33.190 31.823 -0.080 0.000 0.991 30 V HN 0.943 nan 8.190 nan 0.000 0.427 31 H N 2.997 122.025 119.070 -0.070 0.000 2.489 31 H HA 0.626 5.182 4.556 -0.000 0.000 0.343 31 H C -1.105 174.042 175.328 -0.302 0.000 1.086 31 H CA -0.509 55.412 56.048 -0.213 0.000 1.198 31 H CB 2.532 32.196 29.762 -0.164 0.000 1.490 31 H HN 0.418 nan 8.280 nan 0.000 0.504 32 V N 4.616 124.335 119.914 -0.325 0.000 2.513 32 V HA 0.378 4.499 4.120 0.000 0.000 0.299 32 V C -0.528 175.353 176.094 -0.356 0.000 1.035 32 V CA -0.638 61.569 62.300 -0.155 0.000 0.889 32 V CB 1.237 33.137 31.823 0.129 0.000 0.988 32 V HN 0.490 nan 8.190 nan 0.000 0.440 33 F N 2.329 122.387 119.950 0.179 0.000 2.593 33 F HA 0.759 5.286 4.527 -0.000 0.000 0.320 33 F C 0.096 176.044 175.800 0.248 0.000 1.060 33 F CA -0.832 57.305 58.000 0.229 0.000 0.940 33 F CB 2.050 41.114 39.000 0.107 0.000 1.268 33 F HN 0.337 nan 8.300 nan 0.000 0.475 34 R N 1.551 122.303 120.500 0.420 0.000 2.599 34 R HA 0.425 4.765 4.340 0.000 0.000 0.295 34 R C -1.195 175.154 176.300 0.081 0.000 0.963 34 R CA -0.890 55.202 56.100 -0.014 0.000 0.883 34 R CB 1.669 31.776 30.300 -0.323 0.000 1.171 34 R HN 0.706 nan 8.270 nan 0.000 0.450 35 K N 2.576 122.850 120.400 -0.210 0.000 2.297 35 K HA 0.358 4.678 4.320 0.000 0.000 0.286 35 K C -0.821 175.573 176.600 -0.343 0.000 1.053 35 K CA -0.177 55.787 56.287 -0.538 0.000 0.940 35 K CB 1.240 33.209 32.500 -0.884 0.000 1.019 35 K HN 0.666 nan 8.250 nan 0.000 0.475 36 A N 2.905 125.559 122.820 -0.278 0.000 2.264 36 A HA 0.620 4.940 4.320 0.000 0.000 0.304 36 A C -0.556 176.915 177.584 -0.189 0.000 1.100 36 A CA -0.601 51.330 52.037 -0.176 0.000 0.839 36 A CB 0.887 19.826 19.000 -0.102 0.000 1.121 36 A HN 0.832 nan 8.150 nan 0.000 0.496 37 A N -0.144 122.597 122.820 -0.132 0.000 2.491 37 A HA 0.493 4.813 4.320 0.000 0.000 0.261 37 A C 0.890 178.413 177.584 -0.102 0.000 1.101 37 A CA 1.223 53.193 52.037 -0.113 0.000 0.772 37 A CB -1.299 17.652 19.000 -0.081 0.000 1.043 37 A HN 2.486 nan 8.150 nan 0.000 0.501 38 D N 0.074 120.408 120.400 -0.110 0.000 3.126 38 D HA 0.345 4.985 4.640 0.000 0.000 0.208 38 D C 0.680 176.896 176.300 -0.139 0.000 1.047 38 D CA 1.456 55.396 54.000 -0.100 0.000 0.895 38 D CB -2.424 nan 40.800 nan 0.000 1.063 38 D HN 2.420 nan 8.370 nan 0.000 0.449 39 D N -1.734 118.552 120.400 -0.189 0.000 2.919 39 D HA 0.401 5.041 4.640 0.000 0.000 0.215 39 D C 0.933 177.028 176.300 -0.342 0.000 1.184 39 D CA 2.425 56.254 54.000 -0.286 0.000 0.598 39 D CB -2.040 nan 40.800 nan 0.000 1.054 39 D HN 2.385 nan 8.370 nan 0.000 0.406 40 T N -1.718 112.666 114.554 -0.283 0.000 2.824 40 T HA 0.509 4.859 4.350 0.000 0.000 0.280 40 T C -0.052 174.505 174.700 -0.239 0.000 0.995 40 T CA -0.804 61.169 62.100 -0.213 0.000 1.009 40 T CB 0.495 69.315 68.868 -0.080 0.000 0.955 40 T HN 0.462 nan 8.240 nan 0.000 0.452 41 W N 3.154 124.414 121.300 -0.067 0.000 2.485 41 W HA 0.394 5.054 4.660 0.001 0.000 0.315 41 W C 0.870 177.434 176.519 0.074 0.000 1.304 41 W CA -0.565 56.755 57.345 -0.042 0.000 1.345 41 W CB 0.505 29.838 29.460 -0.211 0.000 1.368 41 W HN 0.776 nan 8.180 nan 0.000 0.497 42 E N 5.194 125.609 120.200 0.359 0.000 2.197 42 E HA 0.410 4.760 4.350 0.000 0.000 0.281 42 E C -2.442 174.441 176.600 0.471 0.000 0.995 42 E CA -2.562 54.034 56.400 0.327 0.000 0.808 42 E CB 1.163 30.974 29.700 0.185 0.000 1.093 42 E HN 0.047 nan 8.360 nan 0.000 0.394 43 P HA -0.069 nan 4.420 nan 0.000 0.264 43 P C -1.172 176.277 177.300 0.248 0.000 1.183 43 P CA 0.194 63.469 63.100 0.292 0.000 0.763 43 P CB 0.239 32.059 31.700 0.199 0.000 0.807 44 F N 2.788 122.727 119.950 -0.018 0.000 2.496 44 F HA 0.589 5.116 4.527 0.000 0.000 0.274 44 F C -0.099 175.685 175.800 -0.026 0.000 0.924 44 F CA 0.547 58.575 58.000 0.046 0.000 1.147 44 F CB 0.355 39.459 39.000 0.173 0.000 0.969 44 F HN 0.391 nan 8.300 nan 0.000 0.749 45 A N -0.135 122.596 122.820 -0.148 0.000 2.601 45 A HA 0.704 5.024 4.320 0.000 0.000 0.291 45 A C -1.116 176.318 177.584 -0.250 0.000 1.075 45 A CA 0.102 51.978 52.037 -0.268 0.000 0.671 45 A CB 0.773 19.592 19.000 -0.303 0.000 1.277 45 A HN 0.624 nan 8.150 nan 0.000 0.417 46 S N -0.758 114.780 115.700 -0.270 0.000 2.587 46 S HA 0.960 5.430 4.470 0.000 0.000 0.269 46 S C -0.268 174.169 174.600 -0.271 0.000 1.154 46 S CA 0.061 58.049 58.200 -0.353 0.000 0.824 46 S CB 1.095 63.947 63.200 -0.581 0.000 1.118 46 S HN 2.703 nan 8.310 nan 0.000 0.462 47 G N 0.464 109.101 108.800 -0.271 0.000 2.340 47 G HA2 0.554 4.514 3.960 0.000 0.000 0.299 47 G HA3 0.554 4.514 3.960 0.000 0.000 0.299 47 G C -2.356 172.455 174.900 -0.149 0.000 1.291 47 G CA -0.927 44.066 45.100 -0.179 0.000 0.841 47 G HN 0.726 nan 8.290 nan 0.000 0.500 48 K N 0.452 120.791 120.400 -0.102 0.000 2.316 48 K HA 0.595 4.915 4.320 0.000 0.000 0.251 48 K C 0.008 176.562 176.600 -0.077 0.000 0.934 48 K CA -0.665 55.576 56.287 -0.076 0.000 0.802 48 K CB 2.085 34.557 32.500 -0.047 0.000 1.171 48 K HN 0.798 nan 8.250 nan 0.000 0.426 49 T N -0.837 113.666 114.554 -0.085 0.000 2.926 49 T HA 0.066 4.416 4.350 0.000 0.000 0.307 49 T C 0.813 175.475 174.700 -0.065 0.000 1.059 49 T CA -0.649 61.392 62.100 -0.098 0.000 1.122 49 T CB 0.795 69.585 68.868 -0.131 0.000 0.972 49 T HN 0.591 nan 8.240 nan 0.000 0.545 50 S N 1.107 116.776 115.700 -0.053 0.000 2.646 50 S HA 0.244 4.714 4.470 0.000 0.000 0.273 50 S C 1.259 175.850 174.600 -0.015 0.000 1.168 50 S CA -0.431 57.758 58.200 -0.018 0.000 1.013 50 S CB 0.569 63.777 63.200 0.013 0.000 1.098 50 S HN 0.848 nan 8.310 nan 0.000 0.544 51 E N 0.679 120.881 120.200 0.004 0.000 2.130 51 E HA -0.171 4.179 4.350 0.000 0.000 0.196 51 E C 1.898 178.501 176.600 0.005 0.000 0.998 51 E CA 1.799 58.205 56.400 0.010 0.000 0.806 51 E CB -0.416 29.294 29.700 0.016 0.000 0.738 51 E HN 0.751 nan 8.360 nan 0.000 0.459 52 S N -1.587 114.116 115.700 0.005 0.000 2.607 52 S HA 0.147 4.617 4.470 0.000 0.000 0.224 52 S C 1.582 176.165 174.600 -0.027 0.000 0.969 52 S CA 0.430 58.632 58.200 0.003 0.000 0.927 52 S CB 0.183 63.400 63.200 0.029 0.000 0.772 52 S HN 0.507 nan 8.310 nan 0.000 0.533 53 G N 0.527 109.295 108.800 -0.053 0.000 2.162 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 53 G C -0.270 174.556 174.900 -0.123 0.000 0.976 53 G CA 0.295 45.335 45.100 -0.099 0.000 0.655 53 G HN 0.628 nan 8.290 nan 0.000 0.533 54 E N -0.869 119.256 120.200 -0.124 0.000 2.212 54 E HA 0.679 5.029 4.350 0.000 0.000 0.270 54 E C -0.869 175.562 176.600 -0.282 0.000 0.956 54 E CA -1.079 55.179 56.400 -0.236 0.000 0.825 54 E CB 2.205 31.739 29.700 -0.277 0.000 1.167 54 E HN 0.193 nan 8.360 nan 0.000 0.400 55 L N 3.069 124.064 121.223 -0.379 0.000 2.377 55 L HA 0.291 4.632 4.340 0.000 0.000 0.270 55 L C -1.245 175.406 176.870 -0.365 0.000 0.991 55 L CA -0.362 54.309 54.840 -0.280 0.000 0.851 55 L CB 0.606 42.555 42.059 -0.184 0.000 1.218 55 L HN 0.535 nan 8.230 nan 0.000 0.420 56 H N 3.236 122.268 119.070 -0.063 0.000 2.595 56 H HA 0.571 5.127 4.556 -0.000 0.000 0.346 56 H C 0.797 176.082 175.328 -0.072 0.000 1.181 56 H CA -0.039 55.972 56.048 -0.062 0.000 1.242 56 H CB 1.813 31.546 29.762 -0.049 0.000 1.652 56 H HN 0.785 nan 8.280 nan 0.000 0.548 57 G N 0.892 109.729 108.800 0.063 0.000 2.160 57 G HA2 -0.272 3.688 3.960 0.000 0.000 0.251 57 G HA3 -0.272 3.688 3.960 0.000 0.000 0.251 57 G C 1.114 175.973 174.900 -0.068 0.000 1.008 57 G CA 0.565 45.660 45.100 -0.008 0.000 0.724 57 G HN 0.553 nan 8.290 nan 0.000 0.514 58 L N -1.005 120.161 121.223 -0.096 0.000 2.083 58 L HA 0.143 4.483 4.340 0.000 0.000 0.209 58 L C 1.761 178.513 176.870 -0.198 0.000 1.083 58 L CA 2.142 56.892 54.840 -0.149 0.000 0.752 58 L CB -0.095 41.876 42.059 -0.147 0.000 0.899 58 L HN 0.504 nan 8.230 nan 0.000 0.433 59 T N -2.505 111.952 114.554 -0.161 0.000 2.731 59 T HA 0.416 4.766 4.350 0.000 0.000 0.300 59 T C -0.859 173.814 174.700 -0.044 0.000 1.283 59 T CA -0.224 61.789 62.100 -0.145 0.000 1.005 59 T CB 1.609 70.419 68.868 -0.097 0.000 1.420 59 T HN 0.150 nan 8.240 nan 0.000 0.503 60 T N -0.322 114.252 114.554 0.033 0.000 2.942 60 T HA 0.539 4.889 4.350 0.000 0.000 0.289 60 T C 0.880 175.685 174.700 0.174 0.000 1.044 60 T CA -0.497 61.648 62.100 0.076 0.000 1.023 60 T CB 1.719 70.621 68.868 0.055 0.000 1.123 60 T HN 0.553 nan 8.240 nan 0.000 0.512 61 E N 0.613 120.909 120.200 0.161 0.000 2.118 61 E HA -0.153 4.197 4.350 0.000 0.000 0.195 61 E C 1.651 178.366 176.600 0.192 0.000 0.992 61 E CA 1.587 58.109 56.400 0.203 0.000 0.804 61 E CB -0.392 29.393 29.700 0.141 0.000 0.741 61 E HN 0.755 nan 8.360 nan 0.000 0.458 62 E N 0.292 120.580 120.200 0.146 0.000 2.051 62 E HA -0.156 4.194 4.350 0.000 0.000 0.192 62 E C 1.903 178.606 176.600 0.171 0.000 0.991 62 E CA 1.541 58.017 56.400 0.128 0.000 0.799 62 E CB -0.114 29.640 29.700 0.090 0.000 0.748 62 E HN 0.269 nan 8.360 nan 0.000 0.449 63 E N -0.568 119.764 120.200 0.219 0.000 2.318 63 E HA -0.023 4.327 4.350 0.000 0.000 0.193 63 E C 0.132 177.042 176.600 0.518 0.000 0.998 63 E CA 0.069 56.651 56.400 0.304 0.000 0.859 63 E CB -0.054 29.783 29.700 0.228 0.000 0.812 63 E HN 0.151 nan 8.360 nan 0.000 0.492 64 F N 3.340 123.468 119.950 0.296 0.000 2.661 64 F HA 0.098 4.625 4.527 0.000 0.000 0.356 64 F C 0.430 176.319 175.800 0.149 0.000 1.244 64 F CA -1.392 56.753 58.000 0.241 0.000 1.290 64 F CB -0.572 38.522 39.000 0.157 0.000 1.677 64 F HN -0.326 nan 8.300 nan 0.000 0.649 65 V N 0.435 120.416 119.914 0.111 0.000 3.403 65 V HA 0.365 4.485 4.120 0.000 0.000 0.305 65 V C 0.724 176.757 176.094 -0.103 0.000 1.060 65 V CA -1.050 61.250 62.300 0.000 0.000 1.053 65 V CB 0.701 32.558 31.823 0.058 0.000 1.198 65 V HN 0.375 nan 8.190 nan 0.000 0.447 66 E N 0.657 120.811 120.200 -0.076 0.000 2.502 66 E HA 0.416 4.766 4.350 0.000 0.000 0.261 66 E C 0.092 176.645 176.600 -0.078 0.000 0.974 66 E CA 1.400 57.757 56.400 -0.072 0.000 0.936 66 E CB 0.428 30.102 29.700 -0.044 0.000 0.926 66 E HN 1.275 nan 8.360 nan 0.000 0.459 67 G N 2.905 111.654 108.800 -0.085 0.000 2.315 67 G HA2 0.252 4.212 3.960 0.000 0.000 0.294 67 G HA3 0.252 4.212 3.960 0.000 0.000 0.294 67 G C -1.231 173.505 174.900 -0.274 0.000 1.300 67 G CA -0.834 44.110 45.100 -0.260 0.000 0.843 67 G HN 0.456 nan 8.290 nan 0.000 0.527 68 I N 0.799 121.136 120.570 -0.390 0.000 2.336 68 I HA 0.479 4.649 4.170 0.000 0.000 0.292 68 I C -0.853 175.050 176.117 -0.357 0.000 0.991 68 I CA -0.609 60.542 61.300 -0.248 0.000 1.227 68 I CB 1.199 39.113 38.000 -0.143 0.000 1.366 68 I HN 0.391 nan 8.210 nan 0.000 0.466 69 Y N 5.026 125.146 120.300 -0.300 0.000 2.509 69 Y HA 0.533 5.083 4.550 -0.000 0.000 0.341 69 Y C -0.042 175.600 175.900 -0.431 0.000 1.038 69 Y CA -0.862 57.026 58.100 -0.352 0.000 1.089 69 Y CB 1.854 39.895 38.460 -0.698 0.000 1.241 69 Y HN 0.366 nan 8.280 nan 0.000 0.468 70 K N 1.687 121.975 120.400 -0.186 0.000 2.426 70 K HA 0.681 5.001 4.320 0.000 0.000 0.254 70 K C -2.089 174.520 176.600 0.015 0.000 0.936 70 K CA -0.599 55.509 56.287 -0.298 0.000 0.801 70 K CB 1.633 33.555 32.500 -0.964 0.000 1.139 70 K HN 0.541 nan 8.250 nan 0.000 0.424 71 V N 4.256 124.228 119.914 0.097 0.000 2.384 71 V HA 0.295 4.415 4.120 0.000 0.000 0.287 71 V C -0.507 175.622 176.094 0.058 0.000 1.020 71 V CA -0.671 61.701 62.300 0.120 0.000 0.850 71 V CB 1.395 33.318 31.823 0.166 0.000 0.987 71 V HN 0.767 nan 8.190 nan 0.000 0.436 72 E N 5.042 125.304 120.200 0.104 0.000 2.166 72 E HA 0.489 4.839 4.350 0.000 0.000 0.275 72 E C -1.159 175.470 176.600 0.048 0.000 0.941 72 E CA -0.793 55.646 56.400 0.065 0.000 0.784 72 E CB 2.371 32.227 29.700 0.260 0.000 1.115 72 E HN 0.379 nan 8.360 nan 0.000 0.399 73 I N 3.267 123.765 120.570 -0.120 0.000 2.328 73 I HA 0.201 4.371 4.170 0.000 0.000 0.287 73 I C -0.515 175.639 176.117 0.061 0.000 1.012 73 I CA -0.681 60.575 61.300 -0.073 0.000 1.195 73 I CB 0.894 38.771 38.000 -0.204 0.000 1.350 73 I HN 0.341 nan 8.210 nan 0.000 0.464 74 D N 4.920 125.429 120.400 0.182 0.000 2.412 74 D HA 0.215 4.855 4.640 0.000 0.000 0.224 74 D C 1.328 177.753 176.300 0.209 0.000 1.093 74 D CA -0.078 54.069 54.000 0.245 0.000 0.850 74 D CB 1.658 42.582 40.800 0.207 0.000 1.046 74 D HN 0.560 nan 8.370 nan 0.000 0.507 75 T N -1.212 113.516 114.554 0.290 0.000 3.086 75 T HA 0.012 4.362 4.350 0.000 0.000 0.250 75 T C 1.523 176.486 174.700 0.438 0.000 1.074 75 T CA -0.091 62.255 62.100 0.410 0.000 0.988 75 T CB 0.419 69.634 68.868 0.578 0.000 0.988 75 T HN 0.174 nan 8.240 nan 0.000 0.530 76 K N 2.162 122.709 120.400 0.246 0.000 2.044 76 K HA -0.196 4.124 4.320 0.000 0.000 0.210 76 K C 2.539 178.830 176.600 -0.515 0.000 1.049 76 K CA 2.053 58.268 56.287 -0.121 0.000 0.927 76 K CB -0.369 32.107 32.500 -0.040 0.000 0.713 76 K HN 0.533 nan 8.250 nan 0.000 0.443 77 S N -0.423 115.164 115.700 -0.188 0.000 2.402 77 S HA -0.195 4.276 4.470 0.000 0.000 0.229 77 S C 2.005 176.544 174.600 -0.102 0.000 1.021 77 S CA 0.900 58.995 58.200 -0.175 0.000 0.974 77 S CB -0.720 62.447 63.200 -0.056 0.000 0.800 77 S HN 0.511 nan 8.310 nan 0.000 0.484 78 Y N 3.209 123.468 120.300 -0.068 0.000 2.097 78 Y HA -0.158 4.393 4.550 0.001 0.000 0.282 78 Y C 2.386 178.333 175.900 0.080 0.000 1.152 78 Y CA 1.651 59.777 58.100 0.044 0.000 1.136 78 Y CB -0.864 37.687 38.460 0.152 0.000 0.975 78 Y HN 0.588 nan 8.280 nan 0.000 0.498 79 W N 0.694 121.873 121.300 -0.201 0.000 2.476 79 W HA 0.046 4.705 4.660 -0.001 0.000 0.281 79 W C 2.049 178.418 176.519 -0.251 0.000 1.230 79 W CA 1.270 58.383 57.345 -0.388 0.000 1.287 79 W CB -0.930 28.319 29.460 -0.353 0.000 1.108 79 W HN 0.122 nan 8.180 nan 0.000 0.567 80 K N 1.883 121.861 120.400 -0.703 0.000 2.057 80 K HA 0.024 4.344 4.320 0.000 0.000 0.207 80 K C 2.273 178.723 176.600 -0.250 0.000 1.049 80 K CA 2.397 58.346 56.287 -0.563 0.000 0.931 80 K CB -1.309 nan 32.500 nan 0.000 0.714 80 K HN 0.361 nan 8.250 nan 0.000 0.440 81 A N 0.390 123.082 122.820 -0.214 0.000 1.873 81 A HA 0.094 4.414 4.320 0.000 0.000 0.215 81 A C 2.459 179.987 177.584 -0.094 0.000 1.186 81 A CA 1.505 53.470 52.037 -0.121 0.000 0.616 81 A CB -0.326 18.629 19.000 -0.075 0.000 0.823 81 A HN 0.401 nan 8.150 nan 0.000 0.442 82 L N -1.475 119.671 121.223 -0.128 0.000 2.291 82 L HA 0.100 4.440 4.340 0.000 0.000 0.214 82 L C 1.722 178.550 176.870 -0.069 0.000 1.120 82 L CA 1.090 55.867 54.840 -0.104 0.000 0.799 82 L CB -0.001 41.952 42.059 -0.178 0.000 0.925 82 L HN 0.651 nan 8.230 nan 0.000 0.446 83 G N 0.043 108.810 108.800 -0.055 0.000 2.131 83 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 83 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 83 G C 0.354 175.268 174.900 0.023 0.000 0.990 83 G CA 0.195 45.294 45.100 -0.002 0.000 0.671 83 G HN 0.398 nan 8.290 nan 0.000 0.521 84 I N -0.942 119.629 120.570 0.002 0.000 2.677 84 I HA 0.766 4.937 4.170 0.000 0.000 0.305 84 I C 0.856 176.870 176.117 -0.172 0.000 0.988 84 I CA -0.863 60.386 61.300 -0.085 0.000 1.260 84 I CB 1.240 39.149 38.000 -0.152 0.000 1.410 84 I HN 0.026 nan 8.210 nan 0.000 0.523 85 S N 2.966 118.481 115.700 -0.309 0.000 2.633 85 S HA 0.545 5.015 4.470 0.000 0.000 0.257 85 S C -1.731 172.289 174.600 -0.967 0.000 1.265 85 S CA -0.325 57.556 58.200 -0.531 0.000 0.980 85 S CB 0.353 63.362 63.200 -0.317 0.000 1.017 85 S HN 0.889 nan 8.310 nan 0.000 0.577 86 P HA 0.495 nan 4.420 nan 0.000 0.164 86 P C -0.839 175.745 177.300 -1.193 0.000 1.695 86 P CA -0.900 61.286 63.100 -1.525 0.000 1.448 86 P CB -0.548 nan 31.700 nan 0.000 1.729 87 F N 0.718 120.303 119.950 -0.608 0.000 2.139 87 F HA -0.212 4.315 4.527 0.001 0.000 0.120 87 F C 1.282 176.777 175.800 -0.508 0.000 1.078 87 F CA 0.426 58.158 58.000 -0.447 0.000 0.705 87 F CB -2.195 36.700 39.000 -0.176 0.000 0.565 87 F HN 0.473 nan 8.300 nan 0.000 0.773 88 H N -0.212 118.705 119.070 -0.255 0.000 2.548 88 H HA 0.066 4.622 4.556 0.000 0.000 0.268 88 H C 0.529 175.822 175.328 -0.059 0.000 0.975 88 H CA 0.660 56.569 56.048 -0.231 0.000 1.195 88 H CB 0.348 29.837 29.762 -0.454 0.000 1.397 88 H HN 0.463 nan 8.280 nan 0.000 0.572 89 E N 1.302 121.561 120.200 0.099 0.000 2.055 89 E HA 0.088 4.438 4.350 0.000 0.000 0.274 89 E C -0.479 176.194 176.600 0.123 0.000 0.949 89 E CA -0.482 56.015 56.400 0.161 0.000 0.775 89 E CB 0.775 30.613 29.700 0.231 0.000 1.097 89 E HN 0.374 nan 8.360 nan 0.000 0.404 90 H N 1.566 120.649 119.070 0.021 0.000 2.620 90 H HA 0.476 5.032 4.556 -0.000 0.000 0.313 90 H C -0.730 174.482 175.328 -0.194 0.000 1.075 90 H CA -0.463 55.548 56.048 -0.063 0.000 1.397 90 H CB 0.830 30.589 29.762 -0.006 0.000 1.446 90 H HN 0.513 nan 8.280 nan 0.000 0.493 91 A N 5.087 127.325 122.820 -0.970 0.000 2.328 91 A HA 0.368 4.688 4.320 0.000 0.000 0.284 91 A C -0.504 176.636 177.584 -0.740 0.000 1.160 91 A CA -0.627 50.726 52.037 -1.139 0.000 0.818 91 A CB 0.341 18.481 19.000 -1.434 0.000 1.087 91 A HN 0.907 nan 8.150 nan 0.000 0.504 92 E N 1.759 121.767 120.200 -0.321 0.000 2.265 92 E HA 0.432 4.782 4.350 0.000 0.000 0.262 92 E C -1.591 175.019 176.600 0.017 0.000 0.889 92 E CA -0.597 55.721 56.400 -0.136 0.000 0.789 92 E CB 2.184 31.842 29.700 -0.070 0.000 1.221 92 E HN 0.341 nan 8.360 nan 0.000 0.414 93 V N 3.404 123.348 119.914 0.050 0.000 2.350 93 V HA 0.293 4.413 4.120 0.000 0.000 0.285 93 V C -0.184 176.065 176.094 0.259 0.000 1.014 93 V CA -0.770 61.634 62.300 0.174 0.000 0.831 93 V CB 1.431 33.361 31.823 0.178 0.000 1.000 93 V HN 0.406 nan 8.190 nan 0.000 0.433 94 V N 6.713 126.777 119.914 0.251 0.000 2.459 94 V HA 0.747 4.867 4.120 0.000 0.000 0.295 94 V C -0.487 175.816 176.094 0.349 0.000 1.029 94 V CA -0.505 61.917 62.300 0.204 0.000 0.874 94 V CB 1.282 33.202 31.823 0.161 0.000 0.985 94 V HN 0.828 nan 8.190 nan 0.000 0.438 95 F N 0.893 120.932 119.950 0.149 0.000 2.678 95 F HA 0.692 5.219 4.527 -0.000 0.000 0.308 95 F C -0.428 175.452 175.800 0.134 0.000 1.118 95 F CA -0.906 57.166 58.000 0.119 0.000 0.959 95 F CB 1.114 40.163 39.000 0.082 0.000 1.305 95 F HN 0.248 nan 8.300 nan 0.000 0.443 96 T N 2.127 116.810 114.554 0.214 0.000 2.869 96 T HA 0.713 5.063 4.350 0.000 0.000 0.295 96 T C -0.174 174.644 174.700 0.197 0.000 0.987 96 T CA 0.110 62.282 62.100 0.121 0.000 1.109 96 T CB 1.076 69.997 68.868 0.088 0.000 0.932 96 T HN 0.944 nan 8.240 nan 0.000 0.518 97 A N 3.162 126.022 122.820 0.066 0.000 2.401 97 A HA 0.691 5.011 4.320 0.000 0.000 0.310 97 A C 0.484 178.003 177.584 -0.107 0.000 1.075 97 A CA -0.890 51.061 52.037 -0.143 0.000 0.746 97 A CB 0.617 19.245 19.000 -0.621 0.000 1.277 97 A HN 0.830 nan 8.150 nan 0.000 0.425 98 N N 0.498 119.229 118.700 0.052 0.000 2.741 98 N HA -0.181 4.559 4.740 0.000 0.000 0.251 98 N C 0.107 175.633 175.510 0.027 0.000 1.112 98 N CA 1.348 54.419 53.050 0.035 0.000 0.750 98 N CB -0.615 37.789 38.487 -0.138 0.000 1.119 98 N HN 0.831 nan 8.380 nan 0.000 0.561 99 D N -0.106 120.326 120.400 0.053 0.000 2.347 99 D HA 0.130 4.770 4.640 0.000 0.000 0.213 99 D C 0.441 176.765 176.300 0.039 0.000 0.985 99 D CA 0.756 54.777 54.000 0.035 0.000 0.879 99 D CB 0.161 40.983 40.800 0.038 0.000 0.919 99 D HN 0.262 nan 8.370 nan 0.000 0.526 100 S N -0.550 115.183 115.700 0.054 0.000 2.754 100 S HA 0.561 5.031 4.470 0.000 0.000 0.247 100 S C 0.299 174.920 174.600 0.036 0.000 1.031 100 S CA 0.007 58.232 58.200 0.041 0.000 1.014 100 S CB 1.042 64.267 63.200 0.043 0.000 0.918 100 S HN 0.457 nan 8.310 nan 0.000 0.519 101 G N 3.000 111.823 108.800 0.038 0.000 2.619 101 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 101 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 101 G C -3.458 171.474 174.900 0.053 0.000 1.256 101 G CA -1.312 43.810 45.100 0.036 0.000 0.826 101 G HN 0.050 nan 8.290 nan 0.000 0.619 102 P HA 0.377 nan 4.420 nan 0.000 0.268 102 P C -0.339 177.003 177.300 0.070 0.000 1.204 102 P CA 0.166 63.319 63.100 0.089 0.000 0.768 102 P CB 0.832 32.584 31.700 0.087 0.000 0.842 103 R N 1.132 121.688 120.500 0.094 0.000 2.888 103 R HA 0.722 5.062 4.340 0.000 0.000 0.264 103 R C 0.159 176.395 176.300 -0.107 0.000 1.045 103 R CA -0.962 55.065 56.100 -0.123 0.000 0.962 103 R CB 1.090 31.135 30.300 -0.425 0.000 1.210 103 R HN 0.441 nan 8.270 nan 0.000 0.479 104 R N 1.220 121.597 120.500 -0.204 0.000 2.265 104 R HA 0.506 4.846 4.340 0.000 0.000 0.319 104 R C -0.918 175.224 176.300 -0.264 0.000 1.006 104 R CA -0.239 55.805 56.100 -0.093 0.000 0.880 104 R CB 0.032 30.304 30.300 -0.046 0.000 1.077 104 R HN 0.558 nan 8.270 nan 0.000 0.454 105 Y N 0.666 120.999 120.300 0.054 0.000 2.335 105 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 105 Y C 0.398 176.263 175.900 -0.058 0.000 0.977 105 Y CA -0.516 57.580 58.100 -0.006 0.000 1.114 105 Y CB 2.768 41.247 38.460 0.032 0.000 1.182 105 Y HN 0.608 nan 8.280 nan 0.000 0.463 106 T N 5.393 119.968 114.554 0.036 0.000 2.770 106 T HA 0.486 4.836 4.350 0.000 0.000 0.283 106 T C -0.564 174.106 174.700 -0.050 0.000 0.988 106 T CA -0.524 61.567 62.100 -0.015 0.000 0.957 106 T CB 0.415 69.267 68.868 -0.026 0.000 0.930 106 T HN 0.269 nan 8.240 nan 0.000 0.443 107 I N 3.433 123.958 120.570 -0.075 0.000 2.354 107 I HA 0.548 4.718 4.170 0.000 0.000 0.286 107 I C 0.354 176.427 176.117 -0.073 0.000 1.007 107 I CA -0.913 60.327 61.300 -0.101 0.000 1.167 107 I CB 0.654 38.584 38.000 -0.117 0.000 1.320 107 I HN 0.648 nan 8.210 nan 0.000 0.458 108 A N 5.575 128.361 122.820 -0.058 0.000 2.324 108 A HA 0.919 5.239 4.320 0.000 0.000 0.330 108 A C -0.308 177.258 177.584 -0.030 0.000 1.165 108 A CA -0.505 51.502 52.037 -0.051 0.000 0.813 108 A CB 1.379 20.353 19.000 -0.042 0.000 1.197 108 A HN 0.790 nan 8.150 nan 0.000 0.484 109 A N 1.520 124.313 122.820 -0.045 0.000 2.356 109 A HA 0.664 4.984 4.320 0.000 0.000 0.310 109 A C -1.236 176.322 177.584 -0.045 0.000 1.075 109 A CA -0.413 51.612 52.037 -0.020 0.000 0.746 109 A CB 1.081 20.028 19.000 -0.087 0.000 1.221 109 A HN 1.543 nan 8.150 nan 0.000 0.443 110 L N 3.474 124.701 121.223 0.006 0.000 2.319 110 L HA 0.652 4.992 4.340 0.000 0.000 0.281 110 L C -1.308 175.542 176.870 -0.033 0.000 1.005 110 L CA -0.208 54.616 54.840 -0.027 0.000 0.828 110 L CB 0.921 42.979 42.059 -0.002 0.000 1.227 110 L HN 0.618 nan 8.230 nan 0.000 0.415 111 L N 4.505 125.634 121.223 -0.157 0.000 2.295 111 L HA 0.663 5.003 4.340 0.000 0.000 0.285 111 L C -0.027 176.727 176.870 -0.194 0.000 1.035 111 L CA -0.312 54.345 54.840 -0.305 0.000 0.806 111 L CB 1.618 43.198 42.059 -0.799 0.000 1.214 111 L HN 0.637 nan 8.230 nan 0.000 0.426 112 S N 2.313 118.013 115.700 -0.000 0.000 2.634 112 S HA 0.456 4.926 4.470 0.000 0.000 0.296 112 S C -2.003 172.823 174.600 0.377 0.000 1.104 112 S CA -1.049 57.284 58.200 0.222 0.000 0.920 112 S CB 2.349 65.649 63.200 0.168 0.000 1.111 112 S HN 0.348 nan 8.310 nan 0.000 0.493 113 P HA -0.089 nan 4.420 nan 0.000 0.216 113 P C 0.063 177.335 177.300 -0.047 0.000 1.153 113 P CA 1.571 64.740 63.100 0.114 0.000 0.858 113 P CB 0.044 31.796 31.700 0.086 0.000 0.789 114 Y N -2.250 118.150 120.300 0.167 0.000 2.660 114 Y HA 0.462 5.011 4.550 -0.000 0.000 0.254 114 Y C 0.681 176.657 175.900 0.127 0.000 1.176 114 Y CA -0.136 58.054 58.100 0.151 0.000 1.195 114 Y CB 0.730 39.256 38.460 0.110 0.000 1.190 114 Y HN -0.163 nan 8.280 nan 0.000 0.535 115 S N -0.069 115.766 115.700 0.226 0.000 2.570 115 S HA 0.647 5.117 4.470 0.000 0.000 0.270 115 S C -1.854 172.863 174.600 0.195 0.000 1.149 115 S CA -0.530 57.768 58.200 0.164 0.000 0.837 115 S CB 1.046 64.312 63.200 0.111 0.000 1.124 115 S HN 0.200 nan 8.310 nan 0.000 0.465 116 Y N -0.149 120.156 120.300 0.009 0.000 2.597 116 Y HA 0.854 5.404 4.550 0.000 0.000 0.340 116 Y C -1.001 174.884 175.900 -0.024 0.000 1.097 116 Y CA -0.794 57.286 58.100 -0.033 0.000 1.037 116 Y CB 1.112 39.530 38.460 -0.071 0.000 1.305 116 Y HN 0.461 nan 8.280 nan 0.000 0.463 117 S N 1.322 117.025 115.700 0.004 0.000 2.536 117 S HA 0.750 5.220 4.470 0.000 0.000 0.298 117 S C -1.076 173.573 174.600 0.081 0.000 1.083 117 S CA -0.774 57.376 58.200 -0.083 0.000 0.995 117 S CB 1.882 65.055 63.200 -0.044 0.000 1.058 117 S HN 0.839 nan 8.310 nan 0.000 0.488 118 T N 1.550 116.121 114.554 0.029 0.000 2.909 118 T HA 0.754 5.105 4.350 0.000 0.000 0.299 118 T C -1.163 173.544 174.700 0.012 0.000 1.073 118 T CA -0.460 61.686 62.100 0.077 0.000 0.999 118 T CB 1.383 70.357 68.868 0.176 0.000 1.098 118 T HN 0.801 nan 8.240 nan 0.000 0.477 119 T N 0.692 115.243 114.554 -0.004 0.000 2.900 119 T HA 0.843 5.193 4.350 0.000 0.000 0.295 119 T C -0.762 173.913 174.700 -0.043 0.000 1.044 119 T CA -0.871 61.216 62.100 -0.022 0.000 0.995 119 T CB 1.689 70.544 68.868 -0.022 0.000 1.072 119 T HN 0.870 nan 8.240 nan 0.000 0.473 120 A N 2.035 124.826 122.820 -0.049 0.000 2.318 120 A HA 0.751 5.071 4.320 0.000 0.000 0.317 120 A C -0.622 176.936 177.584 -0.043 0.000 1.159 120 A CA -0.783 51.213 52.037 -0.069 0.000 0.799 120 A CB 1.269 20.211 19.000 -0.098 0.000 1.194 120 A HN 0.897 nan 8.150 nan 0.000 0.479 121 V N 3.214 123.101 119.914 -0.046 0.000 2.417 121 V HA 0.478 4.598 4.120 0.000 0.000 0.291 121 V C -0.467 175.575 176.094 -0.087 0.000 1.024 121 V CA -0.443 61.825 62.300 -0.052 0.000 0.861 121 V CB 1.511 33.307 31.823 -0.045 0.000 0.985 121 V HN 0.643 nan 8.190 nan 0.000 0.436 122 V N 4.192 124.033 119.914 -0.122 0.000 2.444 122 V HA 0.592 4.712 4.120 0.000 0.000 0.294 122 V C 0.098 176.073 176.094 -0.198 0.000 1.022 122 V CA -0.207 61.938 62.300 -0.257 0.000 0.850 122 V CB 1.986 33.653 31.823 -0.260 0.000 0.992 122 V HN 0.934 nan 8.190 nan 0.000 0.426 123 T N 3.783 118.209 114.554 -0.213 0.000 2.924 123 T HA 0.666 5.016 4.350 0.000 0.000 0.291 123 T C -0.338 174.288 174.700 -0.123 0.000 1.045 123 T CA -0.344 61.679 62.100 -0.129 0.000 1.015 123 T CB 1.559 70.375 68.868 -0.086 0.000 1.103 123 T HN 0.775 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.655 118.700 -0.076 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667