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 1gko_1_A 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 0.000 175.016 174.990 0.043 0.000 1.270 10 C CA 0.000 59.040 59.018 0.036 0.000 1.963 10 C CB 0.000 27.774 27.740 0.057 0.000 2.134 11 P HA 0.145 nan 4.420 nan 0.000 0.240 11 P C -0.068 177.238 177.300 0.009 0.000 1.190 11 P CA 0.440 63.604 63.100 0.107 0.000 0.781 11 P CB 0.486 32.353 31.700 0.279 0.000 0.931 12 L N 0.040 121.158 121.223 -0.174 0.000 2.482 12 L HA 0.560 4.899 4.340 -0.002 0.000 0.269 12 L C -1.115 175.669 176.870 -0.143 0.000 0.967 12 L CA -0.544 54.164 54.840 -0.220 0.000 0.851 12 L CB 1.992 43.696 42.059 -0.592 0.000 1.242 12 L HN -0.228 nan 8.230 nan 0.000 0.404 13 M N 5.537 125.075 119.600 -0.103 0.000 2.457 13 M HA 0.652 5.131 4.480 -0.002 0.000 0.300 13 M C -1.816 174.387 176.300 -0.161 0.000 1.141 13 M CA -0.741 54.457 55.300 -0.170 0.000 0.901 13 M CB 2.246 34.736 32.600 -0.183 0.000 1.687 13 M HN 0.487 nan 8.290 nan 0.000 0.449 14 V N 3.623 123.418 119.914 -0.197 0.000 2.656 14 V HA 0.695 4.813 4.120 -0.002 0.000 0.307 14 V C -1.358 174.630 176.094 -0.176 0.000 1.051 14 V CA -0.591 61.617 62.300 -0.154 0.000 0.893 14 V CB 2.035 33.784 31.823 -0.123 0.000 0.999 14 V HN 0.923 nan 8.190 nan 0.000 0.426 15 K N 4.352 124.669 120.400 -0.139 0.000 2.376 15 K HA 0.704 5.023 4.320 -0.002 0.000 0.257 15 K C -1.740 174.793 176.600 -0.112 0.000 0.939 15 K CA -0.477 55.734 56.287 -0.127 0.000 0.809 15 K CB 2.053 34.493 32.500 -0.100 0.000 1.121 15 K HN 0.747 nan 8.250 nan 0.000 0.425 16 V N 5.658 125.494 119.914 -0.130 0.000 2.540 16 V HA 0.521 4.639 4.120 -0.002 0.000 0.302 16 V C -0.271 175.734 176.094 -0.147 0.000 1.035 16 V CA -0.919 61.290 62.300 -0.152 0.000 0.873 16 V CB 1.737 33.426 31.823 -0.223 0.000 0.992 16 V HN 0.622 nan 8.190 nan 0.000 0.428 17 L N 3.226 124.384 121.223 -0.109 0.000 2.365 17 L HA 0.582 4.921 4.340 -0.002 0.000 0.273 17 L C -0.602 176.241 176.870 -0.045 0.000 1.000 17 L CA -0.559 54.240 54.840 -0.068 0.000 0.819 17 L CB 2.248 44.297 42.059 -0.017 0.000 1.284 17 L HN 0.573 nan 8.230 nan 0.000 0.418 18 D N 2.250 122.643 120.400 -0.011 0.000 2.456 18 D HA 0.271 4.910 4.640 -0.002 0.000 0.219 18 D C 0.616 177.029 176.300 0.188 0.000 1.126 18 D CA -0.243 53.828 54.000 0.118 0.000 0.890 18 D CB 1.880 42.780 40.800 0.166 0.000 1.025 18 D HN 0.608 nan 8.370 nan 0.000 0.511 19 A N 3.216 126.161 122.820 0.208 0.000 2.235 19 A HA 0.018 4.336 4.320 -0.002 0.000 0.208 19 A C 1.824 179.515 177.584 0.178 0.000 1.172 19 A CA 0.239 52.373 52.037 0.162 0.000 0.786 19 A CB 0.211 19.292 19.000 0.135 0.000 0.804 19 A HN 0.467 nan 8.150 nan 0.000 0.479 20 V N -0.970 119.104 119.914 0.267 0.000 2.949 20 V HA 0.035 4.154 4.120 -0.002 0.000 0.245 20 V C 2.099 178.311 176.094 0.197 0.000 1.086 20 V CA 1.243 63.673 62.300 0.218 0.000 1.097 20 V CB -0.259 31.696 31.823 0.219 0.000 0.762 20 V HN 0.579 nan 8.190 nan 0.000 0.470 21 R N -0.144 120.498 120.500 0.236 0.000 2.397 21 R HA 0.327 4.665 4.340 -0.002 0.000 0.241 21 R C 1.151 177.526 176.300 0.125 0.000 0.914 21 R CA 0.582 56.785 56.100 0.172 0.000 1.071 21 R CB 0.712 31.127 30.300 0.192 0.000 1.116 21 R HN 0.430 nan 8.270 nan 0.000 0.524 22 G N 2.092 110.966 108.800 0.124 0.000 2.359 22 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.298 22 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.298 22 G C -0.190 174.754 174.900 0.073 0.000 1.030 22 G CA 0.634 45.786 45.100 0.087 0.000 1.149 22 G HN 0.436 nan 8.290 nan 0.000 0.512 23 S N -1.147 114.600 115.700 0.079 0.000 2.615 23 S HA 0.877 5.345 4.470 -0.002 0.000 0.269 23 S C -3.075 171.545 174.600 0.034 0.000 1.161 23 S CA -0.941 57.293 58.200 0.056 0.000 0.817 23 S CB 3.016 66.256 63.200 0.067 0.000 1.131 23 S HN 0.354 nan 8.310 nan 0.000 0.467 24 P HA 0.378 nan 4.420 nan 0.000 0.275 24 P C -0.855 176.419 177.300 -0.044 0.000 1.228 24 P CA -0.155 62.929 63.100 -0.026 0.000 0.786 24 P CB 0.567 32.255 31.700 -0.019 0.000 0.927 25 A N 4.484 127.207 122.820 -0.161 0.000 2.391 25 A HA 0.408 4.726 4.320 -0.002 0.000 0.316 25 A C 0.451 177.931 177.584 -0.174 0.000 1.381 25 A CA -0.639 51.197 52.037 -0.335 0.000 0.998 25 A CB -0.842 17.658 19.000 -0.834 0.000 1.147 25 A HN 0.460 nan 8.150 nan 0.000 0.545 26 I N 2.017 122.595 120.570 0.012 0.000 2.472 26 I HA 0.141 4.310 4.170 -0.002 0.000 0.290 26 I C 0.996 177.131 176.117 0.030 0.000 1.016 26 I CA -0.195 61.112 61.300 0.013 0.000 1.348 26 I CB 0.786 38.806 38.000 0.032 0.000 1.417 26 I HN 0.833 nan 8.210 nan 0.000 0.521 27 N N 3.364 122.058 118.700 -0.010 0.000 2.735 27 N HA -0.158 4.580 4.740 -0.002 0.000 0.248 27 N C -1.110 174.395 175.510 -0.009 0.000 1.083 27 N CA 0.350 53.394 53.050 -0.010 0.000 0.703 27 N CB -0.847 37.643 38.487 0.005 0.000 1.005 27 N HN 0.316 nan 8.380 nan 0.000 0.550 28 V N 0.457 120.339 119.914 -0.053 0.000 2.432 28 V HA 0.702 4.821 4.120 -0.002 0.000 0.275 28 V C 1.118 177.166 176.094 -0.077 0.000 1.043 28 V CA -0.461 61.794 62.300 -0.074 0.000 0.925 28 V CB 1.175 32.880 31.823 -0.196 0.000 0.985 28 V HN 0.461 nan 8.190 nan 0.000 0.466 29 A N 5.177 127.971 122.820 -0.042 0.000 2.440 29 A HA 0.624 4.943 4.320 -0.002 0.000 0.251 29 A C -0.357 177.187 177.584 -0.067 0.000 1.089 29 A CA -0.178 51.825 52.037 -0.057 0.000 0.779 29 A CB 0.446 19.462 19.000 0.026 0.000 1.022 29 A HN 0.731 nan 8.150 nan 0.000 0.492 30 V N 3.702 123.515 119.914 -0.167 0.000 2.577 30 V HA 0.368 4.486 4.120 -0.002 0.000 0.303 30 V C -0.963 174.961 176.094 -0.283 0.000 1.042 30 V CA -0.489 61.725 62.300 -0.143 0.000 0.872 30 V CB 1.557 33.295 31.823 -0.141 0.000 0.998 30 V HN 0.995 nan 8.190 nan 0.000 0.423 31 H N 2.098 121.094 119.070 -0.123 0.000 2.489 31 H HA 0.742 5.297 4.556 -0.002 0.000 0.343 31 H C -0.654 174.490 175.328 -0.308 0.000 1.086 31 H CA -0.506 55.391 56.048 -0.251 0.000 1.198 31 H CB 2.092 31.709 29.762 -0.241 0.000 1.490 31 H HN 0.452 nan 8.280 nan 0.000 0.504 32 V N 4.675 124.407 119.914 -0.304 0.000 2.495 32 V HA 0.409 4.528 4.120 -0.002 0.000 0.298 32 V C -0.739 175.190 176.094 -0.275 0.000 1.031 32 V CA -0.675 61.552 62.300 -0.121 0.000 0.871 32 V CB 0.663 32.561 31.823 0.125 0.000 0.988 32 V HN 0.533 nan 8.190 nan 0.000 0.432 33 F N 2.642 122.667 119.950 0.125 0.000 2.598 33 F HA 0.770 5.296 4.527 -0.002 0.000 0.327 33 F C 0.158 176.043 175.800 0.142 0.000 1.057 33 F CA -0.958 57.140 58.000 0.164 0.000 0.957 33 F CB 1.847 40.867 39.000 0.034 0.000 1.278 33 F HN 0.328 nan 8.300 nan 0.000 0.484 34 R N 1.504 122.203 120.500 0.333 0.000 2.575 34 R HA 0.379 4.718 4.340 -0.002 0.000 0.293 34 R C -1.232 175.101 176.300 0.055 0.000 0.983 34 R CA -0.871 55.141 56.100 -0.147 0.000 0.887 34 R CB 1.612 31.611 30.300 -0.502 0.000 1.184 34 R HN 0.722 nan 8.270 nan 0.000 0.445 35 K N 2.807 123.129 120.400 -0.131 0.000 2.383 35 K HA 0.262 4.581 4.320 -0.002 0.000 0.286 35 K C -0.593 175.846 176.600 -0.268 0.000 1.051 35 K CA 0.005 56.055 56.287 -0.395 0.000 0.974 35 K CB 0.996 33.063 32.500 -0.722 0.000 0.968 35 K HN 0.652 nan 8.250 nan 0.000 0.475 36 A N 3.486 126.189 122.820 -0.194 0.000 2.286 36 A HA 0.454 4.772 4.320 -0.002 0.000 0.286 36 A C 1.282 178.782 177.584 -0.141 0.000 1.097 36 A CA 0.240 52.200 52.037 -0.128 0.000 0.821 36 A CB 0.657 19.620 19.000 -0.062 0.000 1.076 36 A HN 0.962 nan 8.150 nan 0.000 0.490 37 A N 1.233 123.992 122.820 -0.102 0.000 2.016 37 A HA -0.300 4.019 4.320 -0.002 0.000 0.225 37 A C 1.261 178.785 177.584 -0.100 0.000 1.230 37 A CA 2.886 54.869 52.037 -0.091 0.000 0.678 37 A CB -1.292 17.671 19.000 -0.061 0.000 0.826 37 A HN 0.911 nan 8.150 nan 0.000 0.484 38 D N -1.153 119.187 120.400 -0.099 0.000 1.658 38 D HA 0.235 4.874 4.640 -0.002 0.000 0.319 38 D C 0.324 176.537 176.300 -0.144 0.000 1.076 38 D CA 1.219 55.158 54.000 -0.101 0.000 0.860 38 D CB -0.153 40.593 40.800 -0.089 0.000 1.368 38 D HN 0.292 nan 8.370 nan 0.000 0.468 39 D N -2.010 118.284 120.400 -0.177 0.000 2.969 39 D HA 0.191 4.830 4.640 -0.002 0.000 0.317 39 D C -1.266 174.838 176.300 -0.326 0.000 1.650 39 D CA -0.009 53.840 54.000 -0.252 0.000 0.789 39 D CB 0.688 41.372 40.800 -0.193 0.000 1.277 39 D HN 0.063 nan 8.370 nan 0.000 0.463 40 T N -1.009 113.370 114.554 -0.292 0.000 2.912 40 T HA 0.447 4.796 4.350 -0.002 0.000 0.288 40 T C -1.058 173.489 174.700 -0.257 0.000 1.030 40 T CA -0.441 61.499 62.100 -0.267 0.000 1.020 40 T CB 0.816 69.623 68.868 -0.102 0.000 1.056 40 T HN 0.030 nan 8.240 nan 0.000 0.480 41 W N 4.060 125.316 121.300 -0.074 0.000 2.481 41 W HA 0.339 4.997 4.660 -0.003 0.000 0.320 41 W C 0.833 177.393 176.519 0.069 0.000 1.209 41 W CA -0.756 56.554 57.345 -0.057 0.000 1.400 41 W CB 0.309 29.620 29.460 -0.248 0.000 1.361 41 W HN 0.645 nan 8.180 nan 0.000 0.456 42 E N 4.470 124.903 120.200 0.388 0.000 2.214 42 E HA 0.491 4.840 4.350 -0.002 0.000 0.274 42 E C -2.501 174.382 176.600 0.472 0.000 0.977 42 E CA -2.630 53.973 56.400 0.337 0.000 0.827 42 E CB 1.382 31.199 29.700 0.196 0.000 1.130 42 E HN 0.042 nan 8.360 nan 0.000 0.394 43 P HA -0.022 nan 4.420 nan 0.000 0.266 43 P C -1.170 176.238 177.300 0.181 0.000 1.195 43 P CA 0.089 63.302 63.100 0.189 0.000 0.768 43 P CB 0.252 32.022 31.700 0.116 0.000 0.838 44 F N 2.761 122.663 119.950 -0.080 0.000 2.581 44 F HA 0.610 5.135 4.527 -0.003 0.000 0.278 44 F C -0.037 175.737 175.800 -0.042 0.000 1.000 44 F CA 0.579 58.587 58.000 0.014 0.000 1.230 44 F CB 0.389 39.471 39.000 0.137 0.000 1.008 44 F HN 0.406 nan 8.300 nan 0.000 0.695 45 A N -0.231 122.495 122.820 -0.157 0.000 2.567 45 A HA 0.639 4.957 4.320 -0.002 0.000 0.291 45 A C -1.153 176.293 177.584 -0.229 0.000 1.048 45 A CA 0.055 51.943 52.037 -0.247 0.000 0.661 45 A CB 0.457 19.288 19.000 -0.281 0.000 1.288 45 A HN 0.634 nan 8.150 nan 0.000 0.424 46 S N -0.720 114.829 115.700 -0.251 0.000 2.588 46 S HA 0.978 5.447 4.470 -0.002 0.000 0.269 46 S C -0.215 174.219 174.600 -0.277 0.000 1.157 46 S CA 0.074 58.065 58.200 -0.348 0.000 0.824 46 S CB 1.145 64.014 63.200 -0.551 0.000 1.126 46 S HN 2.715 nan 8.310 nan 0.000 0.464 47 G N 0.376 108.999 108.800 -0.294 0.000 2.428 47 G HA2 0.589 4.547 3.960 -0.002 0.000 0.304 47 G HA3 0.589 4.547 3.960 -0.002 0.000 0.304 47 G C -2.357 172.435 174.900 -0.180 0.000 1.303 47 G CA -0.942 44.039 45.100 -0.199 0.000 0.825 47 G HN 0.744 nan 8.290 nan 0.000 0.484 48 K N 0.243 120.568 120.400 -0.125 0.000 2.375 48 K HA 0.615 4.934 4.320 -0.002 0.000 0.249 48 K C -0.139 176.407 176.600 -0.090 0.000 0.942 48 K CA -0.732 55.494 56.287 -0.101 0.000 0.806 48 K CB 2.203 34.660 32.500 -0.072 0.000 1.227 48 K HN 0.786 nan 8.250 nan 0.000 0.430 49 T N -1.091 113.407 114.554 -0.094 0.000 2.898 49 T HA 0.143 4.491 4.350 -0.002 0.000 0.301 49 T C 0.784 175.449 174.700 -0.058 0.000 1.049 49 T CA -0.692 61.353 62.100 -0.091 0.000 1.095 49 T CB 0.945 69.743 68.868 -0.117 0.000 0.976 49 T HN 0.590 nan 8.240 nan 0.000 0.539 50 S N 1.502 117.176 115.700 -0.043 0.000 2.646 50 S HA 0.247 4.716 4.470 -0.002 0.000 0.273 50 S C 1.046 175.635 174.600 -0.018 0.000 1.168 50 S CA -0.837 57.352 58.200 -0.019 0.000 1.013 50 S CB 0.226 63.428 63.200 0.004 0.000 1.098 50 S HN 0.785 nan 8.310 nan 0.000 0.544 51 E N 0.576 120.772 120.200 -0.007 0.000 2.338 51 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 51 E C 1.721 178.319 176.600 -0.003 0.000 1.007 51 E CA 1.081 57.479 56.400 -0.003 0.000 0.849 51 E CB -0.210 29.490 29.700 0.000 0.000 0.774 51 E HN 0.734 nan 8.360 nan 0.000 0.506 52 S N -1.085 114.613 115.700 -0.004 0.000 2.548 52 S HA 0.208 4.676 4.470 -0.002 0.000 0.215 52 S C 1.591 176.177 174.600 -0.024 0.000 0.976 52 S CA 0.204 58.402 58.200 -0.003 0.000 0.908 52 S CB 0.655 63.864 63.200 0.014 0.000 0.781 52 S HN 0.314 nan 8.310 nan 0.000 0.519 53 G N 0.914 109.689 108.800 -0.042 0.000 2.143 53 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.249 53 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.249 53 G C -0.320 174.520 174.900 -0.100 0.000 0.981 53 G CA 0.185 45.237 45.100 -0.081 0.000 0.665 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -0.807 119.342 120.200 -0.085 0.000 2.212 54 E HA 0.700 5.049 4.350 -0.002 0.000 0.270 54 E C -0.862 175.636 176.600 -0.170 0.000 0.956 54 E CA -1.096 55.213 56.400 -0.151 0.000 0.825 54 E CB 2.373 31.997 29.700 -0.127 0.000 1.167 54 E HN 0.273 nan 8.360 nan 0.000 0.400 55 L N 2.191 123.245 121.223 -0.282 0.000 2.406 55 L HA 0.376 4.715 4.340 -0.002 0.000 0.270 55 L C -1.554 175.127 176.870 -0.316 0.000 0.982 55 L CA -0.216 54.496 54.840 -0.213 0.000 0.843 55 L CB 0.887 42.846 42.059 -0.167 0.000 1.225 55 L HN 0.552 nan 8.230 nan 0.000 0.412 56 H N 2.626 121.654 119.070 -0.070 0.000 2.676 56 H HA 0.722 5.277 4.556 -0.001 0.000 0.352 56 H C 0.831 176.114 175.328 -0.074 0.000 1.193 56 H CA -0.065 55.943 56.048 -0.067 0.000 1.243 56 H CB 1.773 31.503 29.762 -0.053 0.000 1.751 56 H HN 0.811 nan 8.280 nan 0.000 0.567 57 G N 0.405 109.251 108.800 0.077 0.000 2.198 57 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.260 57 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.260 57 G C 0.832 175.698 174.900 -0.056 0.000 1.025 57 G CA 0.671 45.770 45.100 -0.001 0.000 0.769 57 G HN 0.514 nan 8.290 nan 0.000 0.507 58 L N -1.280 119.893 121.223 -0.084 0.000 2.093 58 L HA 0.153 4.492 4.340 -0.002 0.000 0.208 58 L C 1.782 178.563 176.870 -0.148 0.000 1.085 58 L CA 1.976 56.742 54.840 -0.124 0.000 0.755 58 L CB -0.050 41.931 42.059 -0.128 0.000 0.904 58 L HN 0.511 nan 8.230 nan 0.000 0.435 59 T N -2.443 112.037 114.554 -0.123 0.000 2.645 59 T HA 0.407 4.756 4.350 -0.002 0.000 0.300 59 T C -0.881 173.798 174.700 -0.035 0.000 1.210 59 T CA -0.082 61.957 62.100 -0.102 0.000 1.034 59 T CB 1.652 70.499 68.868 -0.035 0.000 1.537 59 T HN 0.164 nan 8.240 nan 0.000 0.492 60 T N -1.134 113.441 114.554 0.034 0.000 2.907 60 T HA 0.555 4.903 4.350 -0.002 0.000 0.290 60 T C 0.798 175.587 174.700 0.149 0.000 1.066 60 T CA -0.589 61.551 62.100 0.065 0.000 1.012 60 T CB 1.626 70.522 68.868 0.046 0.000 1.184 60 T HN 0.632 nan 8.240 nan 0.000 0.522 61 E N 0.121 120.401 120.200 0.135 0.000 2.118 61 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 61 E C 1.723 178.427 176.600 0.174 0.000 0.992 61 E CA 1.323 57.828 56.400 0.174 0.000 0.804 61 E CB -0.034 29.738 29.700 0.120 0.000 0.741 61 E HN 0.770 nan 8.360 nan 0.000 0.458 62 E N 0.908 121.186 120.200 0.131 0.000 2.072 62 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 62 E C 1.866 178.561 176.600 0.158 0.000 0.985 62 E CA 1.191 57.661 56.400 0.117 0.000 0.801 62 E CB 0.091 29.839 29.700 0.080 0.000 0.750 62 E HN 0.262 nan 8.360 nan 0.000 0.452 63 E N -1.033 119.283 120.200 0.194 0.000 2.158 63 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 63 E C 0.006 176.901 176.600 0.492 0.000 0.982 63 E CA 0.014 56.577 56.400 0.271 0.000 0.823 63 E CB -0.065 29.738 29.700 0.172 0.000 0.766 63 E HN 0.174 nan 8.360 nan 0.000 0.468 64 F N 3.646 123.759 119.950 0.272 0.000 2.679 64 F HA 0.119 4.644 4.527 -0.003 0.000 0.351 64 F C 0.068 175.944 175.800 0.126 0.000 1.279 64 F CA -0.964 57.164 58.000 0.213 0.000 1.227 64 F CB -0.448 38.615 39.000 0.106 0.000 1.623 64 F HN -0.167 nan 8.300 nan 0.000 0.666 65 V N 1.181 121.158 119.914 0.105 0.000 3.369 65 V HA 0.425 4.543 4.120 -0.002 0.000 0.309 65 V C 0.434 176.452 176.094 -0.127 0.000 1.069 65 V CA -1.176 61.112 62.300 -0.020 0.000 1.042 65 V CB 0.638 32.490 31.823 0.049 0.000 1.192 65 V HN 0.425 nan 8.190 nan 0.000 0.447 66 E N 0.581 120.722 120.200 -0.098 0.000 2.437 66 E HA 0.474 4.822 4.350 -0.002 0.000 0.263 66 E C 0.270 176.816 176.600 -0.090 0.000 1.030 66 E CA 0.948 57.289 56.400 -0.098 0.000 0.934 66 E CB 0.558 30.220 29.700 -0.063 0.000 0.943 66 E HN 1.219 nan 8.360 nan 0.000 0.444 67 G N 1.149 109.890 108.800 -0.099 0.000 2.320 67 G HA2 0.267 4.226 3.960 -0.002 0.000 0.297 67 G HA3 0.267 4.226 3.960 -0.002 0.000 0.297 67 G C -1.704 173.033 174.900 -0.271 0.000 1.344 67 G CA -1.063 43.882 45.100 -0.258 0.000 0.851 67 G HN 0.274 nan 8.290 nan 0.000 0.567 68 I N 0.813 121.167 120.570 -0.359 0.000 2.336 68 I HA 0.571 4.740 4.170 -0.002 0.000 0.292 68 I C -0.748 175.186 176.117 -0.305 0.000 0.991 68 I CA -0.591 60.576 61.300 -0.222 0.000 1.227 68 I CB 0.998 38.926 38.000 -0.119 0.000 1.366 68 I HN 0.405 nan 8.210 nan 0.000 0.466 69 Y N 4.816 124.903 120.300 -0.354 0.000 2.468 69 Y HA 0.585 5.134 4.550 -0.002 0.000 0.342 69 Y C 0.112 175.820 175.900 -0.319 0.000 1.021 69 Y CA -0.970 56.925 58.100 -0.342 0.000 1.079 69 Y CB 1.686 39.753 38.460 -0.655 0.000 1.226 69 Y HN 0.373 nan 8.280 nan 0.000 0.460 70 K N 1.802 122.140 120.400 -0.103 0.000 2.345 70 K HA 0.741 5.059 4.320 -0.002 0.000 0.255 70 K C -2.072 174.544 176.600 0.026 0.000 0.934 70 K CA -0.613 55.532 56.287 -0.238 0.000 0.801 70 K CB 1.422 33.333 32.500 -0.982 0.000 1.137 70 K HN 0.544 nan 8.250 nan 0.000 0.424 71 V N 3.966 123.940 119.914 0.100 0.000 2.357 71 V HA 0.276 4.395 4.120 -0.002 0.000 0.284 71 V C -0.640 175.462 176.094 0.013 0.000 1.018 71 V CA -0.670 61.692 62.300 0.104 0.000 0.841 71 V CB 1.212 33.135 31.823 0.166 0.000 0.991 71 V HN 0.869 nan 8.190 nan 0.000 0.437 72 E N 5.408 125.609 120.200 0.002 0.000 2.155 72 E HA 0.562 4.911 4.350 -0.002 0.000 0.264 72 E C -1.260 175.311 176.600 -0.049 0.000 0.886 72 E CA -0.628 55.708 56.400 -0.107 0.000 0.752 72 E CB 1.366 30.959 29.700 -0.178 0.000 1.133 72 E HN 0.671 nan 8.360 nan 0.000 0.414 73 I N 3.796 124.318 120.570 -0.081 0.000 2.321 73 I HA 0.120 4.289 4.170 -0.002 0.000 0.291 73 I C -0.072 176.037 176.117 -0.013 0.000 0.998 73 I CA -0.719 60.543 61.300 -0.062 0.000 1.227 73 I CB 1.279 39.206 38.000 -0.121 0.000 1.368 73 I HN 0.528 nan 8.210 nan 0.000 0.466 74 D N 4.968 125.383 120.400 0.024 0.000 2.545 74 D HA -0.007 4.632 4.640 -0.002 0.000 0.227 74 D C 1.473 177.794 176.300 0.035 0.000 1.150 74 D CA -0.057 53.984 54.000 0.068 0.000 1.046 74 D CB 0.519 41.374 40.800 0.092 0.000 1.098 74 D HN 0.670 nan 8.370 nan 0.000 0.502 75 T N -0.042 114.532 114.554 0.033 0.000 2.867 75 T HA -0.169 4.179 4.350 -0.002 0.000 0.268 75 T C 1.816 176.605 174.700 0.148 0.000 1.057 75 T CA 0.790 62.902 62.100 0.019 0.000 1.136 75 T CB -0.060 68.874 68.868 0.111 0.000 0.874 75 T HN 0.299 nan 8.240 nan 0.000 0.466 76 K N 1.216 121.728 120.400 0.187 0.000 2.044 76 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 76 K C 2.536 179.226 176.600 0.150 0.000 1.049 76 K CA 1.740 58.148 56.287 0.201 0.000 0.927 76 K CB -0.392 32.184 32.500 0.128 0.000 0.713 76 K HN 0.347 nan 8.250 nan 0.000 0.443 77 S N -0.118 115.641 115.700 0.098 0.000 2.382 77 S HA -0.161 4.308 4.470 -0.002 0.000 0.228 77 S C 1.549 176.169 174.600 0.033 0.000 1.027 77 S CA 1.172 59.410 58.200 0.063 0.000 0.991 77 S CB -0.451 62.781 63.200 0.055 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 1.008 121.223 120.300 -0.141 0.000 2.114 78 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 78 Y C 1.868 177.607 175.900 -0.268 0.000 1.143 78 Y CA 1.404 59.329 58.100 -0.291 0.000 1.135 78 Y CB -0.656 37.487 38.460 -0.528 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.896 122.193 121.300 -0.004 0.000 2.363 79 W HA -0.164 4.495 4.660 -0.002 0.000 0.296 79 W C 2.313 178.766 176.519 -0.109 0.000 1.212 79 W CA 0.853 58.142 57.345 -0.094 0.000 1.260 79 W CB -0.129 29.345 29.460 0.024 0.000 1.131 79 W HN -0.122 nan 8.180 nan 0.000 0.530 80 K N 0.319 120.795 120.400 0.126 0.000 2.057 80 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 80 K C 2.117 178.716 176.600 -0.002 0.000 1.049 80 K CA 1.505 57.830 56.287 0.064 0.000 0.931 80 K CB -1.206 31.327 32.500 0.054 0.000 0.714 80 K HN 0.165 nan 8.250 nan 0.000 0.440 81 A N 0.906 123.689 122.820 -0.061 0.000 2.125 81 A HA -0.073 4.245 4.320 -0.002 0.000 0.219 81 A C 1.988 179.505 177.584 -0.113 0.000 1.156 81 A CA 1.067 53.051 52.037 -0.089 0.000 0.671 81 A CB -0.413 18.519 19.000 -0.115 0.000 0.794 81 A HN 0.205 nan 8.150 nan 0.000 0.459 82 L N -1.575 119.564 121.223 -0.140 0.000 2.640 82 L HA 0.265 4.603 4.340 -0.002 0.000 0.230 82 L C 1.401 178.268 176.870 -0.005 0.000 1.123 82 L CA 0.422 55.201 54.840 -0.103 0.000 0.900 82 L CB 0.077 42.036 42.059 -0.166 0.000 1.146 82 L HN 0.505 nan 8.230 nan 0.000 0.484 83 G N 1.601 110.410 108.800 0.015 0.000 2.225 83 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.264 83 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.264 83 G C -0.155 174.782 174.900 0.061 0.000 1.060 83 G CA -0.051 45.069 45.100 0.034 0.000 0.833 83 G HN 0.300 nan 8.290 nan 0.000 0.498 84 I N 1.303 121.937 120.570 0.106 0.000 2.447 84 I HA 0.370 4.539 4.170 -0.002 0.000 0.287 84 I C 0.723 176.889 176.117 0.081 0.000 1.023 84 I CA -0.763 60.599 61.300 0.103 0.000 1.083 84 I CB 2.055 40.165 38.000 0.183 0.000 1.245 84 I HN 0.300 nan 8.210 nan 0.000 0.434 85 S N 7.519 123.233 115.700 0.024 0.000 2.510 85 S HA 0.451 4.920 4.470 -0.002 0.000 0.279 85 S C -2.311 172.210 174.600 -0.132 0.000 1.284 85 S CA -0.902 57.296 58.200 -0.003 0.000 1.059 85 S CB 0.401 63.612 63.200 0.019 0.000 0.901 85 S HN 0.396 nan 8.310 nan 0.000 0.491 86 P HA 0.358 nan 4.420 nan 0.000 0.287 86 P C 0.228 177.302 177.300 -0.378 0.000 1.279 86 P CA -0.899 62.020 63.100 -0.302 0.000 0.867 86 P CB 1.622 33.348 31.700 0.042 0.000 1.127 87 M N 1.509 120.745 119.600 -0.606 0.000 2.299 87 M HA 0.112 4.591 4.480 -0.002 0.000 0.264 87 M C 0.203 176.261 176.300 -0.403 0.000 1.095 87 M CA 1.540 56.488 55.300 -0.587 0.000 1.165 87 M CB -1.033 31.056 32.600 -0.850 0.000 1.349 87 M HN 0.325 nan 8.290 nan 0.000 0.446 88 H N 0.652 119.664 119.070 -0.097 0.000 2.488 88 H HA 0.282 4.836 4.556 -0.002 0.000 0.347 88 H C 0.801 176.093 175.328 -0.059 0.000 1.174 88 H CA -0.340 55.686 56.048 -0.037 0.000 1.307 88 H CB 0.643 30.444 29.762 0.064 0.000 1.517 88 H HN 0.185 nan 8.280 nan 0.000 0.554 89 E N 0.919 121.095 120.200 -0.040 0.000 2.158 89 E HA -0.029 4.319 4.350 -0.002 0.000 0.191 89 E C 0.302 176.876 176.600 -0.042 0.000 0.982 89 E CA 0.955 57.292 56.400 -0.104 0.000 0.823 89 E CB 0.189 29.744 29.700 -0.242 0.000 0.766 89 E HN 0.767 nan 8.360 nan 0.000 0.468 90 H N -3.040 116.056 119.070 0.044 0.000 2.917 90 H HA 0.670 5.225 4.556 -0.002 0.000 0.299 90 H C -1.332 173.783 175.328 -0.356 0.000 1.418 90 H CA -0.922 55.075 56.048 -0.085 0.000 1.138 90 H CB 0.953 30.676 29.762 -0.065 0.000 1.830 90 H HN -0.053 nan 8.280 nan 0.000 0.514 91 A N 0.773 123.408 122.820 -0.308 0.000 2.330 91 A HA 0.548 4.866 4.320 -0.002 0.000 0.327 91 A C -0.403 176.994 177.584 -0.312 0.000 1.155 91 A CA -0.485 50.987 52.037 -0.942 0.000 0.803 91 A CB 1.660 20.186 19.000 -0.789 0.000 1.208 91 A HN 0.706 nan 8.150 nan 0.000 0.477 92 E N 0.886 121.004 120.200 -0.137 0.000 2.429 92 E HA 0.690 5.038 4.350 -0.002 0.000 0.276 92 E C -1.909 174.756 176.600 0.107 0.000 0.953 92 E CA -0.639 55.762 56.400 0.001 0.000 0.787 92 E CB 2.421 32.131 29.700 0.016 0.000 1.307 92 E HN 0.521 nan 8.360 nan 0.000 0.458 93 V N 1.329 121.307 119.914 0.107 0.000 2.777 93 V HA 0.416 4.534 4.120 -0.002 0.000 0.306 93 V C -0.935 175.323 176.094 0.273 0.000 1.112 93 V CA -0.921 61.494 62.300 0.191 0.000 0.917 93 V CB 1.600 33.526 31.823 0.172 0.000 1.018 93 V HN 0.452 nan 8.190 nan 0.000 0.426 94 V N 5.684 125.770 119.914 0.287 0.000 2.487 94 V HA 0.804 4.922 4.120 -0.002 0.000 0.298 94 V C -0.636 175.691 176.094 0.389 0.000 1.028 94 V CA -0.400 62.059 62.300 0.264 0.000 0.860 94 V CB 1.322 33.274 31.823 0.215 0.000 0.991 94 V HN 0.890 nan 8.190 nan 0.000 0.427 95 F N 1.089 121.126 119.950 0.145 0.000 2.686 95 F HA 0.778 5.303 4.527 -0.003 0.000 0.311 95 F C -0.372 175.501 175.800 0.122 0.000 1.128 95 F CA -1.029 57.044 58.000 0.121 0.000 0.946 95 F CB 1.309 40.369 39.000 0.101 0.000 1.336 95 F HN 0.227 nan 8.300 nan 0.000 0.457 96 T N 1.916 116.571 114.554 0.168 0.000 2.806 96 T HA 0.741 5.090 4.350 -0.002 0.000 0.290 96 T C -0.267 174.498 174.700 0.109 0.000 0.966 96 T CA -0.095 62.036 62.100 0.051 0.000 1.060 96 T CB 1.072 69.983 68.868 0.072 0.000 0.927 96 T HN 0.933 nan 8.240 nan 0.000 0.485 97 A N 3.258 126.042 122.820 -0.060 0.000 2.374 97 A HA 0.678 4.997 4.320 -0.002 0.000 0.317 97 A C 0.535 178.047 177.584 -0.121 0.000 1.094 97 A CA -0.891 51.031 52.037 -0.192 0.000 0.765 97 A CB 0.490 19.000 19.000 -0.817 0.000 1.268 97 A HN 0.845 nan 8.150 nan 0.000 0.438 98 N N 0.980 119.729 118.700 0.083 0.000 2.714 98 N HA -0.186 4.552 4.740 -0.002 0.000 0.250 98 N C 0.463 175.985 175.510 0.021 0.000 1.117 98 N CA 1.256 54.331 53.050 0.041 0.000 0.719 98 N CB -0.642 37.769 38.487 -0.127 0.000 1.081 98 N HN 0.900 nan 8.380 nan 0.000 0.557 99 D N 0.152 120.583 120.400 0.051 0.000 2.219 99 D HA -0.009 4.630 4.640 -0.002 0.000 0.205 99 D C -0.031 176.288 176.300 0.032 0.000 0.970 99 D CA 0.892 54.910 54.000 0.031 0.000 0.851 99 D CB 0.233 41.059 40.800 0.043 0.000 0.943 99 D HN 0.243 nan 8.370 nan 0.000 0.488 100 S N -0.090 115.638 115.700 0.046 0.000 2.592 100 S HA 0.527 4.996 4.470 -0.002 0.000 0.243 100 S C 0.208 174.828 174.600 0.033 0.000 1.160 100 S CA -0.036 58.184 58.200 0.035 0.000 1.145 100 S CB 1.107 64.329 63.200 0.036 0.000 0.909 100 S HN 0.552 nan 8.310 nan 0.000 0.487 101 G N 2.940 111.759 108.800 0.032 0.000 2.612 101 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.686 101 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.686 101 G C -3.458 171.471 174.900 0.048 0.000 1.274 101 G CA -1.279 43.840 45.100 0.032 0.000 0.849 101 G HN 0.119 nan 8.290 nan 0.000 0.595 102 P HA 0.398 nan 4.420 nan 0.000 0.271 102 P C -0.462 176.895 177.300 0.095 0.000 1.216 102 P CA 0.128 63.281 63.100 0.088 0.000 0.771 102 P CB 0.946 32.697 31.700 0.086 0.000 0.864 103 R N 2.461 123.057 120.500 0.160 0.000 2.836 103 R HA 0.497 4.836 4.340 -0.002 0.000 0.269 103 R C 0.116 176.443 176.300 0.046 0.000 1.010 103 R CA -1.065 55.032 56.100 -0.005 0.000 0.930 103 R CB 1.587 31.733 30.300 -0.257 0.000 1.218 103 R HN 0.466 nan 8.270 nan 0.000 0.473 104 R N 1.421 121.851 120.500 -0.116 0.000 2.265 104 R HA 0.356 4.694 4.340 -0.002 0.000 0.319 104 R C -0.826 175.359 176.300 -0.192 0.000 1.006 104 R CA -0.429 55.665 56.100 -0.009 0.000 0.880 104 R CB 0.608 30.900 30.300 -0.013 0.000 1.077 104 R HN 0.474 nan 8.270 nan 0.000 0.454 105 Y N 0.309 120.648 120.300 0.065 0.000 2.328 105 Y HA 0.290 4.839 4.550 -0.002 0.000 0.336 105 Y C 0.399 176.252 175.900 -0.078 0.000 0.960 105 Y CA -0.422 57.677 58.100 -0.001 0.000 1.134 105 Y CB 2.184 40.685 38.460 0.068 0.000 1.166 105 Y HN 0.322 nan 8.280 nan 0.000 0.464 106 T N 5.488 120.045 114.554 0.006 0.000 2.786 106 T HA 0.517 4.865 4.350 -0.002 0.000 0.283 106 T C -0.276 174.380 174.700 -0.074 0.000 0.992 106 T CA -0.517 61.557 62.100 -0.043 0.000 0.954 106 T CB 0.301 69.137 68.868 -0.053 0.000 0.934 106 T HN 0.370 nan 8.240 nan 0.000 0.440 107 I N 3.230 123.745 120.570 -0.092 0.000 2.291 107 I HA 0.463 4.632 4.170 -0.002 0.000 0.290 107 I C 0.565 176.632 176.117 -0.082 0.000 1.050 107 I CA -0.526 60.709 61.300 -0.108 0.000 1.245 107 I CB 0.813 38.751 38.000 -0.104 0.000 1.405 107 I HN 0.614 nan 8.210 nan 0.000 0.478 108 A N 6.039 128.820 122.820 -0.065 0.000 2.260 108 A HA 0.819 5.137 4.320 -0.002 0.000 0.312 108 A C -0.021 177.547 177.584 -0.027 0.000 1.321 108 A CA -0.390 51.618 52.037 -0.048 0.000 0.928 108 A CB 0.443 19.421 19.000 -0.037 0.000 1.158 108 A HN 0.748 nan 8.150 nan 0.000 0.542 109 A N 4.186 126.988 122.820 -0.031 0.000 2.331 109 A HA 0.750 5.069 4.320 -0.002 0.000 0.320 109 A C -0.378 177.210 177.584 0.006 0.000 1.138 109 A CA -0.535 51.502 52.037 -0.000 0.000 0.790 109 A CB 0.658 19.639 19.000 -0.032 0.000 1.206 109 A HN 0.699 nan 8.150 nan 0.000 0.470 110 M N 3.036 122.670 119.600 0.058 0.000 2.268 110 M HA 0.503 4.982 4.480 -0.002 0.000 0.344 110 M C -0.886 175.499 176.300 0.141 0.000 1.106 110 M CA -0.286 55.058 55.300 0.073 0.000 1.010 110 M CB 0.628 33.271 32.600 0.071 0.000 1.649 110 M HN 0.556 nan 8.290 nan 0.000 0.443 111 L N 1.270 122.595 121.223 0.169 0.000 2.354 111 L HA 0.809 5.148 4.340 -0.002 0.000 0.269 111 L C 0.010 177.164 176.870 0.474 0.000 1.005 111 L CA -0.447 54.589 54.840 0.328 0.000 0.819 111 L CB 2.185 44.425 42.059 0.301 0.000 1.311 111 L HN 0.655 nan 8.230 nan 0.000 0.423 112 S N 0.619 116.580 115.700 0.435 0.000 2.579 112 S HA 0.423 4.891 4.470 -0.002 0.000 0.272 112 S C -2.252 172.227 174.600 -0.202 0.000 1.141 112 S CA -0.805 57.482 58.200 0.145 0.000 0.843 112 S CB 2.450 65.711 63.200 0.102 0.000 1.122 112 S HN 0.344 nan 8.310 nan 0.000 0.468 113 P HA -0.033 nan 4.420 nan 0.000 0.216 113 P C 0.049 176.970 177.300 -0.632 0.000 1.150 113 P CA 1.352 63.862 63.100 -0.984 0.000 0.837 113 P CB 0.045 31.274 31.700 -0.785 0.000 0.786 114 Y N -1.210 119.028 120.300 -0.103 0.000 2.636 114 Y HA 0.310 4.859 4.550 -0.002 0.000 0.260 114 Y C 0.614 176.627 175.900 0.188 0.000 1.177 114 Y CA -0.122 57.992 58.100 0.024 0.000 1.209 114 Y CB 0.203 38.636 38.460 -0.046 0.000 1.166 114 Y HN -0.080 nan 8.280 nan 0.000 0.531 115 S N -0.757 115.106 115.700 0.272 0.000 2.586 115 S HA 0.651 5.120 4.470 -0.002 0.000 0.277 115 S C -1.467 173.237 174.600 0.174 0.000 1.131 115 S CA -0.908 57.402 58.200 0.183 0.000 0.848 115 S CB 1.351 64.612 63.200 0.101 0.000 1.091 115 S HN 0.243 nan 8.310 nan 0.000 0.453 116 Y N -1.198 119.085 120.300 -0.027 0.000 2.609 116 Y HA 0.875 5.424 4.550 -0.002 0.000 0.336 116 Y C -0.927 174.960 175.900 -0.022 0.000 1.129 116 Y CA -0.550 57.539 58.100 -0.019 0.000 1.040 116 Y CB 1.078 39.505 38.460 -0.055 0.000 1.310 116 Y HN 1.245 nan 8.280 nan 0.000 0.460 117 S N 0.572 116.374 115.700 0.171 0.000 2.536 117 S HA 0.835 5.304 4.470 -0.002 0.000 0.287 117 S C -1.070 173.627 174.600 0.162 0.000 1.101 117 S CA -0.160 58.089 58.200 0.082 0.000 0.950 117 S CB 1.623 64.844 63.200 0.034 0.000 1.056 117 S HN 1.400 nan 8.310 nan 0.000 0.481 118 T N -0.812 113.823 114.554 0.134 0.000 2.937 118 T HA 0.697 5.045 4.350 -0.002 0.000 0.297 118 T C -0.523 174.200 174.700 0.037 0.000 0.991 118 T CA -0.477 61.679 62.100 0.094 0.000 0.990 118 T CB 1.237 70.183 68.868 0.130 0.000 0.991 118 T HN 1.064 nan 8.240 nan 0.000 0.440 119 T N 0.968 115.520 114.554 -0.002 0.000 2.886 119 T HA 0.714 5.063 4.350 -0.002 0.000 0.292 119 T C -0.212 174.445 174.700 -0.071 0.000 1.012 119 T CA -0.601 61.484 62.100 -0.025 0.000 0.982 119 T CB 1.271 70.130 68.868 -0.014 0.000 1.018 119 T HN 1.142 nan 8.240 nan 0.000 0.451 120 A N 4.097 126.856 122.820 -0.101 0.000 2.302 120 A HA 0.613 4.931 4.320 -0.002 0.000 0.295 120 A C 0.099 177.630 177.584 -0.088 0.000 1.235 120 A CA -0.574 51.371 52.037 -0.154 0.000 0.876 120 A CB 0.022 18.873 19.000 -0.249 0.000 1.133 120 A HN 0.892 nan 8.150 nan 0.000 0.533 121 V N 4.662 124.524 119.914 -0.087 0.000 2.368 121 V HA 0.238 4.357 4.120 -0.002 0.000 0.266 121 V C -0.045 175.968 176.094 -0.136 0.000 1.045 121 V CA -0.265 61.984 62.300 -0.084 0.000 0.899 121 V CB 0.933 32.716 31.823 -0.067 0.000 1.006 121 V HN 0.574 nan 8.190 nan 0.000 0.470 122 V N 5.289 125.102 119.914 -0.167 0.000 2.370 122 V HA 0.642 4.761 4.120 -0.002 0.000 0.283 122 V C 0.389 176.354 176.094 -0.215 0.000 1.023 122 V CA -0.270 61.846 62.300 -0.307 0.000 0.857 122 V CB 1.698 33.325 31.823 -0.326 0.000 0.985 122 V HN 1.001 nan 8.190 nan 0.000 0.443 123 T N 1.161 115.583 114.554 -0.220 0.000 2.907 123 T HA 0.525 4.874 4.350 -0.002 0.000 0.290 123 T C -0.245 174.388 174.700 -0.112 0.000 1.066 123 T CA -0.919 61.105 62.100 -0.128 0.000 1.012 123 T CB 1.912 70.731 68.868 -0.083 0.000 1.184 123 T HN 0.388 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.662 118.700 -0.064 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667