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 3do8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVALGGTFEP LHEGHKKLID VAIKLGGRDI TIGVTSDRMA RARIRSVLPF DATA SEQUENCE AIRAENVKRY VMRKYGFEPE IVKITNPYGK TLDVDFEYLV VSPETYEMAL DATA SEQUENCE KINQKREELG KRKITIVKVD WMM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.788 176.600 0.313 0.000 0.988 2 K CA 0.000 56.406 56.287 0.198 0.000 0.838 2 K CB 0.000 32.589 32.500 0.149 0.000 1.064 3 V N 1.730 121.822 119.914 0.296 0.000 2.656 3 V HA 0.703 4.823 4.120 -0.000 0.000 0.307 3 V C -1.110 174.959 176.094 -0.041 0.000 1.051 3 V CA -0.927 61.480 62.300 0.178 0.000 0.893 3 V CB 1.565 33.470 31.823 0.138 0.000 0.999 3 V HN 0.333 nan 8.190 nan 0.000 0.426 4 A N 4.711 127.296 122.820 -0.391 0.000 2.304 4 A HA 0.919 5.239 4.320 -0.000 0.000 0.323 4 A C -1.134 176.312 177.584 -0.231 0.000 1.195 4 A CA -0.426 51.220 52.037 -0.651 0.000 0.826 4 A CB 1.092 19.356 19.000 -1.226 0.000 1.184 4 A HN 0.950 nan 8.150 nan 0.000 0.496 5 L N 2.177 123.336 121.223 -0.107 0.000 2.464 5 L HA 0.863 5.203 4.340 -0.000 0.000 0.266 5 L C -0.159 176.754 176.870 0.071 0.000 0.965 5 L CA 0.159 55.007 54.840 0.013 0.000 0.833 5 L CB 2.016 44.124 42.059 0.082 0.000 1.296 5 L HN 0.925 nan 8.230 nan 0.000 0.405 6 G N 1.629 110.472 108.800 0.072 0.000 2.612 6 G HA2 0.841 4.801 3.960 -0.000 0.000 0.298 6 G HA3 0.841 4.801 3.960 -0.000 0.000 0.298 6 G C -1.002 173.881 174.900 -0.029 0.000 1.336 6 G CA -0.312 44.841 45.100 0.087 0.000 0.953 6 G HN 1.130 nan 8.290 nan 0.000 0.482 7 G N -1.245 107.492 108.800 -0.104 0.000 2.441 7 G HA2 0.465 4.424 3.960 -0.000 0.000 0.294 7 G HA3 0.465 4.424 3.960 -0.000 0.000 0.294 7 G C 0.125 174.798 174.900 -0.378 0.000 1.393 7 G CA 0.506 45.279 45.100 -0.545 0.000 0.796 7 G HN 0.621 nan 8.290 nan 0.000 0.494 8 T N -0.202 114.112 114.554 -0.400 0.000 3.010 8 T HA 0.197 4.547 4.350 -0.000 0.000 0.252 8 T C 0.849 175.486 174.700 -0.106 0.000 1.047 8 T CA 1.146 63.170 62.100 -0.127 0.000 1.140 8 T CB -0.294 68.544 68.868 -0.049 0.000 0.885 8 T HN 0.908 nan 8.240 nan 0.000 0.464 9 F N 1.457 121.216 119.950 -0.319 0.000 3.080 9 F HA -0.147 4.380 4.527 0.001 0.000 0.292 9 F C 0.324 175.904 175.800 -0.365 0.000 0.891 9 F CA 0.176 57.767 58.000 -0.683 0.000 1.086 9 F CB -1.931 36.770 39.000 -0.499 0.000 1.095 9 F HN 0.241 nan 8.300 nan 0.000 0.633 10 E N 1.876 122.037 120.200 -0.064 0.000 2.216 10 E HA 0.450 4.800 4.350 -0.000 0.000 0.260 10 E C -2.059 174.584 176.600 0.071 0.000 0.880 10 E CA -2.009 54.398 56.400 0.011 0.000 0.765 10 E CB 1.800 31.512 29.700 0.019 0.000 1.174 10 E HN 0.011 nan 8.360 nan 0.000 0.417 11 P HA 0.070 nan 4.420 nan 0.000 0.274 11 P C -0.559 176.758 177.300 0.027 0.000 1.260 11 P CA -0.619 62.502 63.100 0.035 0.000 0.793 11 P CB 0.649 32.373 31.700 0.040 0.000 1.048 12 L N 2.314 123.528 121.223 -0.015 0.000 2.385 12 L HA 0.189 4.529 4.340 -0.000 0.000 0.285 12 L C 0.388 177.257 176.870 -0.002 0.000 1.125 12 L CA 0.000 54.824 54.840 -0.027 0.000 0.890 12 L CB -1.250 40.728 42.059 -0.135 0.000 1.251 12 L HN 0.463 nan 8.230 nan 0.000 0.445 13 H N 0.957 120.113 119.070 0.144 0.000 2.748 13 H HA 0.477 5.033 4.556 -0.000 0.000 0.315 13 H C 0.729 175.952 175.328 -0.174 0.000 1.429 13 H CA -0.840 55.132 56.048 -0.126 0.000 1.444 13 H CB 0.390 29.978 29.762 -0.290 0.000 1.827 13 H HN 0.393 nan 8.280 nan 0.000 0.754 14 E N 0.237 120.480 120.200 0.072 0.000 2.153 14 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 14 E C 2.223 178.872 176.600 0.082 0.000 0.988 14 E CA 1.808 58.223 56.400 0.026 0.000 0.811 14 E CB -0.888 28.793 29.700 -0.031 0.000 0.746 14 E HN 0.857 nan 8.360 nan 0.000 0.466 15 G N -0.089 108.746 108.800 0.058 0.000 2.418 15 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 15 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 15 G C 1.384 176.525 174.900 0.402 0.000 1.158 15 G CA 1.062 46.241 45.100 0.132 0.000 0.771 15 G HN 0.347 nan 8.290 nan 0.000 0.545 16 H N 0.847 120.044 119.070 0.211 0.000 2.387 16 H HA 0.004 4.560 4.556 -0.001 0.000 0.299 16 H C 2.564 178.004 175.328 0.187 0.000 1.090 16 H CA 1.389 57.560 56.048 0.206 0.000 1.332 16 H CB -0.082 29.682 29.762 0.004 0.000 1.386 16 H HN 0.388 nan 8.280 nan 0.000 0.516 17 K N 0.598 121.109 120.400 0.185 0.000 2.057 17 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 17 K C 2.215 178.961 176.600 0.243 0.000 1.050 17 K CA 0.770 57.137 56.287 0.134 0.000 0.935 17 K CB 0.223 32.730 32.500 0.011 0.000 0.715 17 K HN 0.023 nan 8.250 nan 0.000 0.439 18 K N 1.098 121.633 120.400 0.226 0.000 2.057 18 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 18 K C 2.139 178.866 176.600 0.210 0.000 1.050 18 K CA 0.866 57.279 56.287 0.209 0.000 0.935 18 K CB -0.590 32.024 32.500 0.190 0.000 0.715 18 K HN 0.067 nan 8.250 nan 0.000 0.439 19 L N 1.451 122.830 121.223 0.261 0.000 1.990 19 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 19 L C 2.156 179.143 176.870 0.194 0.000 1.072 19 L CA 1.517 56.492 54.840 0.224 0.000 0.755 19 L CB -0.404 41.842 42.059 0.312 0.000 0.889 19 L HN 0.084 nan 8.230 nan 0.000 0.432 20 I N -0.595 120.117 120.570 0.237 0.000 2.226 20 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 20 I C 2.185 178.359 176.117 0.094 0.000 1.100 20 I CA 1.633 63.033 61.300 0.165 0.000 1.374 20 I CB -0.469 37.656 38.000 0.208 0.000 1.057 20 I HN 0.386 nan 8.210 nan 0.000 0.413 21 D N 0.552 121.068 120.400 0.193 0.000 2.097 21 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 21 D C 2.191 178.549 176.300 0.097 0.000 0.989 21 D CA 1.277 55.398 54.000 0.201 0.000 0.827 21 D CB 0.088 41.054 40.800 0.276 0.000 0.966 21 D HN 0.049 nan 8.370 nan 0.000 0.456 22 V N 0.717 120.681 119.914 0.084 0.000 2.295 22 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 22 V C 2.545 178.640 176.094 0.003 0.000 1.049 22 V CA 1.832 64.151 62.300 0.031 0.000 1.024 22 V CB -0.975 30.858 31.823 0.017 0.000 0.648 22 V HN 0.341 nan 8.190 nan 0.000 0.447 23 A N -0.126 122.706 122.820 0.021 0.000 1.908 23 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 23 A C 2.176 179.763 177.584 0.006 0.000 1.181 23 A CA 2.055 54.103 52.037 0.019 0.000 0.627 23 A CB -0.548 18.479 19.000 0.045 0.000 0.818 23 A HN 0.527 nan 8.150 nan 0.000 0.445 24 I N -0.844 119.705 120.570 -0.035 0.000 2.353 24 I HA -0.223 3.946 4.170 -0.000 0.000 0.248 24 I C 2.381 178.488 176.117 -0.017 0.000 1.119 24 I CA 1.360 62.624 61.300 -0.059 0.000 1.417 24 I CB -0.248 37.593 38.000 -0.265 0.000 1.078 24 I HN 0.272 nan 8.210 nan 0.000 0.421 25 K N 0.751 121.153 120.400 0.004 0.000 2.097 25 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 25 K C 2.024 178.629 176.600 0.009 0.000 1.049 25 K CA 1.231 57.532 56.287 0.023 0.000 0.933 25 K CB -0.078 32.444 32.500 0.036 0.000 0.717 25 K HN 0.302 nan 8.250 nan 0.000 0.442 26 L N -0.980 120.239 121.223 -0.007 0.000 2.209 26 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 26 L C 2.187 179.105 176.870 0.079 0.000 1.094 26 L CA 1.108 55.951 54.840 0.005 0.000 0.790 26 L CB -0.097 41.910 42.059 -0.086 0.000 0.932 26 L HN 0.305 nan 8.230 nan 0.000 0.447 27 G N -1.406 107.429 108.800 0.059 0.000 2.848 27 G HA2 0.420 4.380 3.960 -0.000 0.000 0.213 27 G HA3 0.420 4.380 3.960 -0.000 0.000 0.213 27 G C 0.809 175.718 174.900 0.014 0.000 1.101 27 G CA 0.486 45.627 45.100 0.069 0.000 0.778 27 G HN 0.466 nan 8.290 nan 0.000 0.536 28 G N 0.460 109.246 108.800 -0.022 0.000 2.698 28 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.233 28 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.233 28 G C 0.568 175.324 174.900 -0.240 0.000 1.352 28 G CA 0.018 45.057 45.100 -0.102 0.000 0.879 28 G HN 0.401 nan 8.290 nan 0.000 0.567 29 R N -0.082 120.146 120.500 -0.452 0.000 2.313 29 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 29 R C 1.823 177.751 176.300 -0.620 0.000 0.958 29 R CA 0.738 56.191 56.100 -1.079 0.000 1.047 29 R CB -0.149 29.562 30.300 -0.982 0.000 0.955 29 R HN 0.568 nan 8.270 nan 0.000 0.481 30 D N 1.602 121.839 120.400 -0.273 0.000 2.116 30 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 30 D C 0.658 176.961 176.300 0.004 0.000 0.998 30 D CA 0.951 54.896 54.000 -0.092 0.000 0.836 30 D CB -0.029 40.747 40.800 -0.040 0.000 0.951 30 D HN 0.232 nan 8.370 nan 0.000 0.449 31 I N -0.719 119.876 120.570 0.041 0.000 2.892 31 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 31 I C 0.330 176.522 176.117 0.125 0.000 1.205 31 I CA -0.367 60.993 61.300 0.100 0.000 1.409 31 I CB 0.675 38.739 38.000 0.106 0.000 1.367 31 I HN -0.090 nan 8.210 nan 0.000 0.597 32 T N 4.314 118.943 114.554 0.124 0.000 2.795 32 T HA 0.665 5.015 4.350 -0.000 0.000 0.282 32 T C -0.405 174.353 174.700 0.097 0.000 0.980 32 T CA -0.702 61.468 62.100 0.116 0.000 1.012 32 T CB 1.051 69.997 68.868 0.130 0.000 0.936 32 T HN 0.516 nan 8.240 nan 0.000 0.457 33 I N 2.816 123.431 120.570 0.075 0.000 2.359 33 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 33 I C 1.074 177.254 176.117 0.106 0.000 0.987 33 I CA -0.974 60.367 61.300 0.068 0.000 1.225 33 I CB 1.505 39.491 38.000 -0.022 0.000 1.366 33 I HN 0.910 nan 8.210 nan 0.000 0.466 34 G N 5.512 114.401 108.800 0.149 0.000 2.372 34 G HA2 0.528 4.488 3.960 -0.000 0.000 0.283 34 G HA3 0.528 4.488 3.960 -0.000 0.000 0.283 34 G C -0.704 174.361 174.900 0.275 0.000 1.177 34 G CA -0.226 44.983 45.100 0.181 0.000 0.842 34 G HN 0.363 nan 8.290 nan 0.000 0.503 35 V N 2.230 122.325 119.914 0.301 0.000 2.487 35 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 35 V C 0.639 176.960 176.094 0.379 0.000 1.028 35 V CA -0.836 61.679 62.300 0.359 0.000 0.860 35 V CB 1.678 33.630 31.823 0.215 0.000 0.991 35 V HN 1.048 nan 8.190 nan 0.000 0.427 36 T N 1.829 116.539 114.554 0.259 0.000 2.946 36 T HA 0.222 4.572 4.350 -0.000 0.000 0.311 36 T C 0.655 175.501 174.700 0.243 0.000 1.063 36 T CA -0.012 62.197 62.100 0.181 0.000 1.139 36 T CB 0.648 69.573 68.868 0.095 0.000 0.994 36 T HN 0.985 nan 8.240 nan 0.000 0.547 37 S N 1.923 117.676 115.700 0.089 0.000 2.587 37 S HA 0.036 4.506 4.470 -0.000 0.000 0.260 37 S C 0.677 175.324 174.600 0.079 0.000 1.353 37 S CA -0.398 57.808 58.200 0.010 0.000 0.995 37 S CB 0.299 63.457 63.200 -0.071 0.000 0.912 37 S HN 0.708 nan 8.310 nan 0.000 0.568 38 D N 0.658 121.100 120.400 0.070 0.000 2.117 38 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 38 D C 2.031 178.355 176.300 0.040 0.000 0.987 38 D CA 1.334 55.377 54.000 0.071 0.000 0.829 38 D CB -0.356 40.481 40.800 0.062 0.000 0.961 38 D HN 0.664 nan 8.370 nan 0.000 0.460 39 R N 0.006 120.519 120.500 0.020 0.000 2.080 39 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 39 R C 2.236 178.544 176.300 0.013 0.000 1.137 39 R CA 1.252 57.359 56.100 0.012 0.000 0.943 39 R CB -0.076 30.225 30.300 0.001 0.000 0.846 39 R HN 0.102 nan 8.270 nan 0.000 0.431 40 M N 0.006 119.613 119.600 0.013 0.000 2.117 40 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 40 M C 2.484 178.795 176.300 0.018 0.000 1.065 40 M CA 1.657 56.963 55.300 0.010 0.000 1.114 40 M CB -0.838 31.768 32.600 0.010 0.000 1.361 40 M HN 0.316 nan 8.290 nan 0.000 0.408 41 A N 0.418 123.260 122.820 0.036 0.000 1.883 41 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 41 A C 2.280 179.882 177.584 0.029 0.000 1.186 41 A CA 1.660 53.719 52.037 0.038 0.000 0.624 41 A CB -0.685 18.350 19.000 0.058 0.000 0.822 41 A HN 0.463 nan 8.150 nan 0.000 0.444 42 R N -0.828 119.688 120.500 0.027 0.000 2.235 42 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 42 R C 2.288 178.598 176.300 0.016 0.000 1.059 42 R CA 0.762 56.876 56.100 0.022 0.000 0.997 42 R CB -0.291 30.022 30.300 0.022 0.000 0.884 42 R HN 0.535 nan 8.270 nan 0.000 0.462 43 A N 0.984 123.811 122.820 0.012 0.000 1.968 43 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 43 A C 1.930 179.518 177.584 0.007 0.000 1.169 43 A CA 0.976 53.017 52.037 0.006 0.000 0.638 43 A CB -0.076 18.923 19.000 -0.000 0.000 0.812 43 A HN 0.179 nan 8.150 nan 0.000 0.446 44 R N -2.261 118.245 120.500 0.011 0.000 2.189 44 R HA 0.432 4.772 4.340 -0.000 0.000 0.203 44 R C -0.495 175.820 176.300 0.025 0.000 1.012 44 R CA 0.400 56.509 56.100 0.014 0.000 1.015 44 R CB 0.195 30.503 30.300 0.012 0.000 0.938 44 R HN 0.448 nan 8.270 nan 0.000 0.472 45 I N -0.745 119.841 120.570 0.026 0.000 3.093 45 I HA 0.154 4.324 4.170 -0.000 0.000 0.308 45 I C -0.668 175.464 176.117 0.026 0.000 1.303 45 I CA -0.883 60.435 61.300 0.031 0.000 0.975 45 I CB 2.113 40.139 38.000 0.042 0.000 1.286 45 I HN -0.208 nan 8.210 nan 0.000 0.459 46 R N 2.156 122.671 120.500 0.024 0.000 4.154 46 R HA 0.220 4.560 4.340 -0.000 0.000 0.186 46 R C -0.180 176.134 176.300 0.023 0.000 1.750 46 R CA -0.057 56.055 56.100 0.021 0.000 1.431 46 R CB -0.125 30.185 30.300 0.017 0.000 1.383 46 R HN 0.440 nan 8.270 nan 0.000 0.788 47 S N 0.669 116.385 115.700 0.027 0.000 2.528 47 S HA 0.145 4.615 4.470 -0.000 0.000 0.277 47 S C 1.080 175.696 174.600 0.027 0.000 1.297 47 S CA -0.786 57.431 58.200 0.029 0.000 1.052 47 S CB 1.052 64.274 63.200 0.036 0.000 0.917 47 S HN 0.400 nan 8.310 nan 0.000 0.492 48 V N 3.718 123.647 119.914 0.024 0.000 3.432 48 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 48 V C -0.194 175.913 176.094 0.021 0.000 1.464 48 V CA -0.130 62.183 62.300 0.021 0.000 1.046 48 V CB -0.499 31.334 31.823 0.016 0.000 0.887 48 V HN 0.675 nan 8.190 nan 0.000 0.441 49 L N 2.520 123.757 121.223 0.023 0.000 2.282 49 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 49 L C -2.409 174.483 176.870 0.036 0.000 1.033 49 L CA -1.881 52.971 54.840 0.019 0.000 0.807 49 L CB 1.748 43.811 42.059 0.006 0.000 1.209 49 L HN 0.030 nan 8.230 nan 0.000 0.423 50 P HA -0.066 nan 4.420 nan 0.000 0.267 50 P C 0.589 177.946 177.300 0.094 0.000 1.200 50 P CA -0.139 63.009 63.100 0.079 0.000 0.772 50 P CB 0.476 32.217 31.700 0.068 0.000 0.855 51 F N 3.530 123.489 119.950 0.015 0.000 2.063 51 F HA -0.364 4.163 4.527 0.000 0.000 0.298 51 F C 2.103 177.911 175.800 0.013 0.000 1.105 51 F CA 2.631 60.643 58.000 0.019 0.000 1.215 51 F CB -0.972 38.040 39.000 0.021 0.000 0.972 51 F HN 0.360 nan 8.300 nan 0.000 0.483 52 A N 0.611 123.426 122.820 -0.008 0.000 1.940 52 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 52 A C 2.216 179.691 177.584 -0.182 0.000 1.176 52 A CA 1.879 53.840 52.037 -0.126 0.000 0.631 52 A CB -0.975 18.058 19.000 0.055 0.000 0.814 52 A HN 0.477 nan 8.150 nan 0.000 0.446 53 I N -0.405 120.100 120.570 -0.108 0.000 2.233 53 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 53 I C 2.568 178.603 176.117 -0.135 0.000 1.093 53 I CA 1.372 62.617 61.300 -0.092 0.000 1.380 53 I CB -1.346 36.629 38.000 -0.043 0.000 1.067 53 I HN 0.356 nan 8.210 nan 0.000 0.413 54 R N 0.768 121.175 120.500 -0.154 0.000 2.081 54 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 54 R C 2.386 178.534 176.300 -0.254 0.000 1.131 54 R CA 1.572 57.579 56.100 -0.155 0.000 0.960 54 R CB -0.453 29.798 30.300 -0.081 0.000 0.856 54 R HN 0.353 nan 8.270 nan 0.000 0.436 55 A N 1.362 123.926 122.820 -0.427 0.000 1.877 55 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 55 A C 1.929 179.340 177.584 -0.287 0.000 1.186 55 A CA 1.331 53.095 52.037 -0.456 0.000 0.620 55 A CB -0.256 18.295 19.000 -0.748 0.000 0.822 55 A HN 0.164 nan 8.150 nan 0.000 0.443 56 E N 0.402 120.465 120.200 -0.230 0.000 2.150 56 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 56 E C 1.676 178.202 176.600 -0.123 0.000 0.985 56 E CA 0.955 57.267 56.400 -0.146 0.000 0.814 56 E CB -0.428 29.209 29.700 -0.105 0.000 0.752 56 E HN 0.571 nan 8.360 nan 0.000 0.466 57 N N 0.527 119.150 118.700 -0.129 0.000 2.120 57 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 57 N C 2.027 177.474 175.510 -0.106 0.000 1.024 57 N CA 0.786 53.777 53.050 -0.098 0.000 0.852 57 N CB -0.392 38.037 38.487 -0.097 0.000 1.003 57 N HN 0.011 nan 8.380 nan 0.000 0.424 58 V N 1.393 121.184 119.914 -0.204 0.000 2.307 58 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 58 V C 2.439 178.440 176.094 -0.154 0.000 1.045 58 V CA 1.400 63.543 62.300 -0.262 0.000 1.024 58 V CB -0.411 31.087 31.823 -0.543 0.000 0.651 58 V HN 0.310 nan 8.190 nan 0.000 0.449 59 K N 0.001 120.302 120.400 -0.165 0.000 2.032 59 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 59 K C 2.417 178.946 176.600 -0.119 0.000 1.048 59 K CA 1.580 57.781 56.287 -0.144 0.000 0.927 59 K CB -0.109 32.318 32.500 -0.121 0.000 0.712 59 K HN 0.355 nan 8.250 nan 0.000 0.441 60 R N -0.846 119.607 120.500 -0.078 0.000 2.092 60 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 60 R C 2.334 178.604 176.300 -0.050 0.000 1.119 60 R CA 1.414 57.478 56.100 -0.060 0.000 0.970 60 R CB -0.432 29.846 30.300 -0.037 0.000 0.864 60 R HN 0.331 nan 8.270 nan 0.000 0.440 61 Y N 1.411 121.646 120.300 -0.109 0.000 2.145 61 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 61 Y C 2.059 177.921 175.900 -0.063 0.000 1.145 61 Y CA 1.292 59.344 58.100 -0.081 0.000 1.148 61 Y CB -0.328 38.085 38.460 -0.078 0.000 0.981 61 Y HN -0.259 nan 8.280 nan 0.000 0.507 62 V N 0.316 120.085 119.914 -0.242 0.000 2.427 62 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 62 V C 2.397 178.285 176.094 -0.343 0.000 1.051 62 V CA 2.055 64.170 62.300 -0.309 0.000 1.048 62 V CB -0.754 30.834 31.823 -0.391 0.000 0.666 62 V HN 0.523 nan 8.190 nan 0.000 0.456 63 M N 0.235 119.659 119.600 -0.294 0.000 2.086 63 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 63 M C 2.235 178.425 176.300 -0.183 0.000 1.067 63 M CA 1.859 57.033 55.300 -0.210 0.000 1.116 63 M CB -0.568 31.949 32.600 -0.139 0.000 1.348 63 M HN 0.124 nan 8.290 nan 0.000 0.407 64 R N -0.447 119.926 120.500 -0.211 0.000 2.083 64 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 64 R C 2.395 178.526 176.300 -0.281 0.000 1.137 64 R CA 1.944 57.922 56.100 -0.204 0.000 0.951 64 R CB -0.482 29.712 30.300 -0.178 0.000 0.851 64 R HN 0.429 nan 8.270 nan 0.000 0.434 65 K N -0.662 119.458 120.400 -0.467 0.000 2.211 65 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 65 K C 0.895 177.079 176.600 -0.692 0.000 1.052 65 K CA 1.017 56.914 56.287 -0.649 0.000 0.973 65 K CB 0.314 32.207 32.500 -1.012 0.000 0.766 65 K HN 0.140 nan 8.250 nan 0.000 0.466 66 Y N -1.462 118.710 120.300 -0.214 0.000 2.426 66 Y HA 0.297 4.848 4.550 0.001 0.000 0.249 66 Y C 1.072 177.008 175.900 0.060 0.000 1.103 66 Y CA 0.063 58.134 58.100 -0.047 0.000 1.256 66 Y CB 1.602 40.062 38.460 -0.000 0.000 1.208 66 Y HN 0.214 nan 8.280 nan 0.000 0.519 67 G N 1.010 109.854 108.800 0.074 0.000 2.136 67 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 67 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 67 G C -0.138 174.883 174.900 0.201 0.000 0.989 67 G CA 0.401 45.559 45.100 0.097 0.000 0.682 67 G HN 0.440 nan 8.290 nan 0.000 0.522 68 F N -1.458 118.511 119.950 0.032 0.000 2.613 68 F HA 0.839 5.364 4.527 -0.002 0.000 0.314 68 F C -0.315 175.486 175.800 0.001 0.000 1.075 68 F CA -1.888 56.120 58.000 0.014 0.000 0.945 68 F CB 1.276 40.285 39.000 0.014 0.000 1.310 68 F HN -0.032 nan 8.300 nan 0.000 0.467 69 E N 4.263 124.497 120.200 0.056 0.000 2.044 69 E HA 0.287 4.637 4.350 -0.000 0.000 0.282 69 E C -2.315 174.329 176.600 0.072 0.000 1.031 69 E CA -2.118 54.259 56.400 -0.038 0.000 0.824 69 E CB 0.841 30.549 29.700 0.013 0.000 1.076 69 E HN 0.369 nan 8.360 nan 0.000 0.395 70 P HA -0.009 nan 4.420 nan 0.000 0.272 70 P C -0.543 176.805 177.300 0.079 0.000 1.223 70 P CA -0.206 62.960 63.100 0.110 0.000 0.784 70 P CB 0.794 32.470 31.700 -0.040 0.000 0.923 71 E N 1.589 121.858 120.200 0.116 0.000 2.316 71 E HA 0.225 4.574 4.350 -0.000 0.000 0.275 71 E C -0.538 176.102 176.600 0.066 0.000 1.029 71 E CA -0.433 56.017 56.400 0.083 0.000 0.871 71 E CB 0.205 29.960 29.700 0.093 0.000 1.022 71 E HN 0.219 nan 8.360 nan 0.000 0.418 72 I N 5.113 125.718 120.570 0.060 0.000 2.404 72 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 72 I C -0.370 175.829 176.117 0.137 0.000 0.992 72 I CA -0.847 60.495 61.300 0.071 0.000 1.149 72 I CB 1.316 39.329 38.000 0.022 0.000 1.315 72 I HN 0.327 nan 8.210 nan 0.000 0.446 73 V N 5.617 125.630 119.914 0.165 0.000 2.680 73 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 73 V C 0.244 176.478 176.094 0.234 0.000 1.052 73 V CA -1.128 61.279 62.300 0.179 0.000 0.908 73 V CB 2.446 34.347 31.823 0.130 0.000 1.001 73 V HN 0.648 nan 8.190 nan 0.000 0.431 74 K N 3.814 124.312 120.400 0.163 0.000 2.368 74 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 74 K C -0.723 175.895 176.600 0.031 0.000 1.035 74 K CA -0.238 56.063 56.287 0.022 0.000 0.973 74 K CB 0.415 32.636 32.500 -0.465 0.000 0.957 74 K HN 0.580 nan 8.250 nan 0.000 0.474 75 I N 4.911 125.525 120.570 0.074 0.000 2.301 75 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 75 I C 1.295 177.418 176.117 0.011 0.000 1.046 75 I CA -0.242 61.090 61.300 0.055 0.000 1.282 75 I CB 1.374 39.418 38.000 0.074 0.000 1.409 75 I HN 0.787 nan 8.210 nan 0.000 0.484 76 T N 0.939 115.493 114.554 -0.000 0.000 3.001 76 T HA 0.178 4.528 4.350 -0.000 0.000 0.251 76 T C 0.321 175.025 174.700 0.006 0.000 1.040 76 T CA -0.206 61.885 62.100 -0.015 0.000 0.985 76 T CB -0.259 68.590 68.868 -0.031 0.000 1.011 76 T HN 0.669 nan 8.240 nan 0.000 0.509 77 N N 0.070 118.786 118.700 0.025 0.000 2.571 77 N HA 0.546 5.286 4.740 -0.000 0.000 0.273 77 N C -2.812 172.697 175.510 -0.002 0.000 1.340 77 N CA -2.013 51.055 53.050 0.031 0.000 0.789 77 N CB 1.005 39.542 38.487 0.083 0.000 1.514 77 N HN -0.305 nan 8.380 nan 0.000 0.499 78 P HA -0.007 nan 4.420 nan 0.000 0.226 78 P C 0.072 177.192 177.300 -0.301 0.000 1.153 78 P CA 1.102 64.053 63.100 -0.248 0.000 0.777 78 P CB -0.067 31.375 31.700 -0.430 0.000 0.794 79 Y N -1.097 119.212 120.300 0.015 0.000 2.509 79 Y HA 0.259 4.809 4.550 -0.000 0.000 0.270 79 Y C 2.096 178.021 175.900 0.041 0.000 1.103 79 Y CA 0.693 58.807 58.100 0.023 0.000 1.278 79 Y CB -0.780 37.696 38.460 0.026 0.000 1.087 79 Y HN -0.027 nan 8.280 nan 0.000 0.542 80 G N 1.003 109.903 108.800 0.166 0.000 2.614 80 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.303 80 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.303 80 G C 0.943 175.948 174.900 0.175 0.000 1.270 80 G CA 0.708 45.892 45.100 0.140 0.000 0.988 80 G HN 0.365 nan 8.290 nan 0.000 0.551 81 K N 1.249 121.774 120.400 0.208 0.000 2.458 81 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 81 K C 2.447 179.239 176.600 0.320 0.000 1.024 81 K CA 0.957 57.388 56.287 0.241 0.000 1.108 81 K CB -0.012 32.657 32.500 0.281 0.000 0.846 81 K HN 0.641 nan 8.250 nan 0.000 0.518 82 T N -1.677 113.072 114.554 0.326 0.000 3.118 82 T HA 0.033 4.383 4.350 -0.000 0.000 0.260 82 T C 1.486 176.315 174.700 0.215 0.000 1.139 82 T CA 0.492 62.808 62.100 0.360 0.000 1.085 82 T CB -0.074 68.940 68.868 0.244 0.000 0.934 82 T HN 0.113 nan 8.240 nan 0.000 0.518 83 L N -0.179 121.115 121.223 0.118 0.000 2.554 83 L HA 0.347 4.687 4.340 -0.000 0.000 0.225 83 L C 2.066 178.935 176.870 -0.001 0.000 1.104 83 L CA 0.507 55.356 54.840 0.016 0.000 0.866 83 L CB 0.025 42.027 42.059 -0.095 0.000 1.047 83 L HN 0.181 nan 8.230 nan 0.000 0.468 84 D N -0.970 119.437 120.400 0.012 0.000 2.454 84 D HA 0.105 4.745 4.640 -0.000 0.000 0.214 84 D C 0.167 176.418 176.300 -0.081 0.000 1.088 84 D CA 0.449 54.431 54.000 -0.028 0.000 0.855 84 D CB 1.029 41.820 40.800 -0.016 0.000 1.025 84 D HN -0.140 nan 8.370 nan 0.000 0.502 85 V N 1.701 121.535 119.914 -0.134 0.000 2.555 85 V HA 0.278 4.398 4.120 -0.000 0.000 0.302 85 V C -0.517 175.363 176.094 -0.356 0.000 1.038 85 V CA -0.864 61.217 62.300 -0.366 0.000 0.887 85 V CB 2.011 33.385 31.823 -0.748 0.000 0.991 85 V HN -0.082 nan 8.190 nan 0.000 0.434 86 D N 4.469 124.691 120.400 -0.296 0.000 2.619 86 D HA 0.248 4.888 4.640 -0.000 0.000 0.224 86 D C -0.080 176.124 176.300 -0.160 0.000 1.133 86 D CA 0.099 54.005 54.000 -0.157 0.000 1.017 86 D CB -0.048 40.690 40.800 -0.103 0.000 1.077 86 D HN 0.243 nan 8.370 nan 0.000 0.503 87 F N 0.851 120.795 119.950 -0.010 0.000 2.553 87 F HA 0.004 4.531 4.527 -0.001 0.000 0.356 87 F C 2.075 177.839 175.800 -0.059 0.000 1.142 87 F CA 0.112 58.106 58.000 -0.010 0.000 1.322 87 F CB 0.847 39.862 39.000 0.024 0.000 1.126 87 F HN 0.148 nan 8.300 nan 0.000 0.599 88 E N 0.787 121.049 120.200 0.104 0.000 2.076 88 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 88 E C -0.748 175.636 176.600 -0.361 0.000 0.979 88 E CA 1.093 57.380 56.400 -0.189 0.000 0.807 88 E CB 0.089 29.625 29.700 -0.273 0.000 0.761 88 E HN 0.427 nan 8.360 nan 0.000 0.454 89 Y N -0.509 119.866 120.300 0.124 0.000 2.524 89 Y HA 0.382 4.931 4.550 -0.000 0.000 0.347 89 Y C -0.837 175.073 175.900 0.017 0.000 1.005 89 Y CA -1.246 56.894 58.100 0.067 0.000 1.025 89 Y CB 1.661 40.150 38.460 0.048 0.000 1.275 89 Y HN -0.109 nan 8.280 nan 0.000 0.460 90 L N 3.685 125.013 121.223 0.174 0.000 2.316 90 L HA 0.682 5.022 4.340 -0.000 0.000 0.280 90 L C -1.433 175.468 176.870 0.051 0.000 1.006 90 L CA -0.835 54.023 54.840 0.030 0.000 0.836 90 L CB 0.929 42.997 42.059 0.014 0.000 1.221 90 L HN 0.409 nan 8.230 nan 0.000 0.418 91 V N 6.291 126.215 119.914 0.016 0.000 2.383 91 V HA 0.666 4.785 4.120 -0.000 0.000 0.275 91 V C 0.079 176.173 176.094 -0.001 0.000 1.036 91 V CA -0.258 62.049 62.300 0.012 0.000 0.889 91 V CB 1.336 33.167 31.823 0.014 0.000 0.985 91 V HN 0.656 nan 8.190 nan 0.000 0.459 92 V N 2.290 122.193 119.914 -0.019 0.000 3.160 92 V HA 0.974 5.094 4.120 -0.000 0.000 0.310 92 V C -0.177 175.816 176.094 -0.168 0.000 1.181 92 V CA -0.487 61.778 62.300 -0.059 0.000 1.047 92 V CB 2.134 33.960 31.823 0.004 0.000 1.068 92 V HN 0.827 nan 8.190 nan 0.000 0.441 93 S N 0.032 115.538 115.700 -0.323 0.000 2.766 93 S HA 0.712 5.182 4.470 -0.000 0.000 0.307 93 S C -2.132 172.099 174.600 -0.615 0.000 1.121 93 S CA -1.469 56.298 58.200 -0.722 0.000 0.980 93 S CB 1.531 63.871 63.200 -1.434 0.000 1.159 93 S HN 0.583 nan 8.310 nan 0.000 0.546 94 P HA -0.071 nan 4.420 nan 0.000 0.218 94 P C 0.838 178.000 177.300 -0.230 0.000 1.146 94 P CA 1.296 64.142 63.100 -0.423 0.000 0.813 94 P CB -0.008 31.452 31.700 -0.401 0.000 0.778 95 E N -1.606 118.413 120.200 -0.301 0.000 2.299 95 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 95 E C 1.224 177.785 176.600 -0.064 0.000 0.998 95 E CA 1.392 57.750 56.400 -0.069 0.000 0.851 95 E CB -0.255 29.507 29.700 0.104 0.000 0.795 95 E HN 0.391 nan 8.360 nan 0.000 0.492 96 T N -2.534 111.951 114.554 -0.115 0.000 3.044 96 T HA 0.013 4.363 4.350 -0.000 0.000 0.260 96 T C 1.417 176.103 174.700 -0.023 0.000 1.019 96 T CA -0.419 61.638 62.100 -0.072 0.000 0.921 96 T CB -0.182 68.631 68.868 -0.092 0.000 1.053 96 T HN 0.069 nan 8.240 nan 0.000 0.533 97 Y N 2.935 123.148 120.300 -0.146 0.000 2.145 97 Y HA -0.059 4.491 4.550 -0.000 0.000 0.286 97 Y C 2.254 178.108 175.900 -0.076 0.000 1.145 97 Y CA 1.527 59.560 58.100 -0.112 0.000 1.148 97 Y CB -0.205 38.181 38.460 -0.122 0.000 0.981 97 Y HN 0.095 nan 8.280 nan 0.000 0.507 98 E N -0.448 119.681 120.200 -0.118 0.000 2.110 98 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 98 E C 2.177 178.665 176.600 -0.187 0.000 0.988 98 E CA 1.455 57.736 56.400 -0.198 0.000 0.804 98 E CB -0.495 29.155 29.700 -0.084 0.000 0.745 98 E HN 0.500 nan 8.360 nan 0.000 0.458 99 M N 0.765 120.281 119.600 -0.139 0.000 2.175 99 M HA -0.025 4.454 4.480 -0.000 0.000 0.264 99 M C 2.028 178.249 176.300 -0.132 0.000 1.063 99 M CA 1.347 56.563 55.300 -0.141 0.000 1.119 99 M CB -0.417 32.101 32.600 -0.136 0.000 1.377 99 M HN 0.053 nan 8.290 nan 0.000 0.415 100 A N -0.043 122.695 122.820 -0.136 0.000 1.908 100 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 100 A C 2.155 179.657 177.584 -0.137 0.000 1.181 100 A CA 1.793 53.766 52.037 -0.108 0.000 0.627 100 A CB -1.115 17.840 19.000 -0.075 0.000 0.818 100 A HN 0.566 nan 8.150 nan 0.000 0.445 101 L N -0.889 120.177 121.223 -0.261 0.000 2.083 101 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 101 L C 2.572 179.382 176.870 -0.099 0.000 1.083 101 L CA 1.756 56.462 54.840 -0.223 0.000 0.752 101 L CB -0.468 41.395 42.059 -0.326 0.000 0.899 101 L HN 0.358 nan 8.230 nan 0.000 0.433 102 K N 0.213 120.564 120.400 -0.082 0.000 2.097 102 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 102 K C 2.081 178.744 176.600 0.104 0.000 1.049 102 K CA 1.227 57.513 56.287 -0.002 0.000 0.933 102 K CB -0.166 32.312 32.500 -0.036 0.000 0.717 102 K HN 0.218 nan 8.250 nan 0.000 0.442 103 I N 1.451 122.079 120.570 0.098 0.000 2.163 103 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 103 I C 1.894 178.082 176.117 0.118 0.000 1.085 103 I CA 1.492 62.914 61.300 0.204 0.000 1.347 103 I CB -0.322 37.769 38.000 0.151 0.000 1.044 103 I HN 0.264 nan 8.210 nan 0.000 0.408 104 N N -0.147 118.585 118.700 0.054 0.000 2.120 104 N HA -0.258 4.482 4.740 -0.000 0.000 0.188 104 N C 1.910 177.435 175.510 0.025 0.000 1.024 104 N CA 0.816 53.887 53.050 0.034 0.000 0.852 104 N CB -0.063 38.432 38.487 0.013 0.000 1.003 104 N HN 0.387 nan 8.380 nan 0.000 0.424 105 Q N 1.345 121.157 119.800 0.021 0.000 2.096 105 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 105 Q C 1.903 177.916 176.000 0.021 0.000 0.982 105 Q CA 1.555 57.368 55.803 0.016 0.000 0.850 105 Q CB 0.077 28.823 28.738 0.013 0.000 0.901 105 Q HN 0.059 nan 8.270 nan 0.000 0.422 106 K N 0.476 120.901 120.400 0.041 0.000 2.025 106 K HA -0.101 4.218 4.320 -0.000 0.000 0.207 106 K C 2.021 178.603 176.600 -0.031 0.000 1.049 106 K CA 1.431 57.717 56.287 -0.002 0.000 0.933 106 K CB -0.063 32.418 32.500 -0.032 0.000 0.714 106 K HN 0.163 nan 8.250 nan 0.000 0.438 107 R N 0.229 120.724 120.500 -0.008 0.000 2.096 107 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 107 R C 2.388 178.682 176.300 -0.011 0.000 1.139 107 R CA 2.011 58.106 56.100 -0.009 0.000 0.952 107 R CB -0.341 29.970 30.300 0.019 0.000 0.854 107 R HN 0.449 nan 8.270 nan 0.000 0.436 108 E N 0.945 121.143 120.200 -0.003 0.000 2.106 108 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 108 E C 1.576 178.170 176.600 -0.011 0.000 0.984 108 E CA 1.156 57.554 56.400 -0.005 0.000 0.806 108 E CB 0.155 29.855 29.700 -0.000 0.000 0.750 108 E HN 0.366 nan 8.360 nan 0.000 0.458 109 E N 0.036 120.228 120.200 -0.013 0.000 2.204 109 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 109 E C 1.628 178.214 176.600 -0.025 0.000 0.990 109 E CA 0.787 57.177 56.400 -0.017 0.000 0.821 109 E CB 0.057 29.746 29.700 -0.018 0.000 0.750 109 E HN 0.354 nan 8.360 nan 0.000 0.477 110 L N -0.597 120.606 121.223 -0.032 0.000 2.611 110 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 110 L C 1.227 178.080 176.870 -0.028 0.000 1.137 110 L CA 0.186 55.004 54.840 -0.036 0.000 0.901 110 L CB 0.142 42.169 42.059 -0.053 0.000 1.098 110 L HN 0.227 nan 8.230 nan 0.000 0.456 111 G N -0.112 108.676 108.800 -0.021 0.000 2.148 111 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 111 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 111 G C 0.262 175.152 174.900 -0.017 0.000 0.981 111 G CA -0.075 45.014 45.100 -0.017 0.000 0.670 111 G HN 0.199 nan 8.290 nan 0.000 0.528 112 K N 0.392 120.782 120.400 -0.017 0.000 2.144 112 K HA 0.446 4.766 4.320 -0.000 0.000 0.270 112 K C 0.944 177.540 176.600 -0.007 0.000 1.005 112 K CA -0.717 55.561 56.287 -0.015 0.000 0.932 112 K CB 0.887 33.378 32.500 -0.014 0.000 1.021 112 K HN 0.362 nan 8.250 nan 0.000 0.462 113 R N 1.600 122.096 120.500 -0.008 0.000 2.590 113 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 113 R C 0.292 176.597 176.300 0.009 0.000 1.061 113 R CA 0.103 56.201 56.100 -0.003 0.000 1.081 113 R CB 0.411 30.705 30.300 -0.010 0.000 0.984 113 R HN 0.324 nan 8.270 nan 0.000 0.448 114 K N 2.280 122.688 120.400 0.012 0.000 2.355 114 K HA 0.123 4.443 4.320 -0.000 0.000 0.270 114 K C 0.121 176.739 176.600 0.031 0.000 1.003 114 K CA 0.025 56.327 56.287 0.025 0.000 0.957 114 K CB 0.554 33.067 32.500 0.022 0.000 0.939 114 K HN 0.381 nan 8.250 nan 0.000 0.482 115 I N 1.545 122.146 120.570 0.053 0.000 2.440 115 I HA 0.044 4.214 4.170 -0.000 0.000 0.294 115 I C 0.393 176.548 176.117 0.064 0.000 0.995 115 I CA -0.466 60.872 61.300 0.064 0.000 1.306 115 I CB 1.435 39.506 38.000 0.118 0.000 1.407 115 I HN 0.485 nan 8.210 nan 0.000 0.501 116 T N 6.936 121.522 114.554 0.054 0.000 2.817 116 T HA 0.297 4.647 4.350 -0.000 0.000 0.295 116 T C 0.171 174.989 174.700 0.198 0.000 0.958 116 T CA -0.012 62.163 62.100 0.125 0.000 1.157 116 T CB -0.208 68.752 68.868 0.153 0.000 0.898 116 T HN 0.244 nan 8.240 nan 0.000 0.536 117 I N 3.513 124.179 120.570 0.160 0.000 2.395 117 I HA 0.281 4.450 4.170 -0.000 0.000 0.289 117 I C -0.106 176.101 176.117 0.149 0.000 1.023 117 I CA -0.601 60.794 61.300 0.157 0.000 1.350 117 I CB 1.134 39.232 38.000 0.163 0.000 1.409 117 I HN 0.254 nan 8.210 nan 0.000 0.507 118 V N 6.990 126.966 119.914 0.103 0.000 2.349 118 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 118 V C -0.015 176.071 176.094 -0.015 0.000 1.014 118 V CA -0.786 61.525 62.300 0.018 0.000 0.826 118 V CB 1.372 33.159 31.823 -0.060 0.000 1.009 118 V HN 0.620 nan 8.190 nan 0.000 0.431 119 K N 4.311 124.673 120.400 -0.063 0.000 2.240 119 K HA 0.598 4.918 4.320 -0.000 0.000 0.271 119 K C -1.076 175.430 176.600 -0.157 0.000 1.018 119 K CA -0.449 55.746 56.287 -0.152 0.000 0.874 119 K CB 1.600 33.890 32.500 -0.351 0.000 1.098 119 K HN 0.478 nan 8.250 nan 0.000 0.458 120 V N 4.495 124.320 119.914 -0.149 0.000 2.318 120 V HA 0.083 4.203 4.120 -0.000 0.000 0.271 120 V C -0.380 175.630 176.094 -0.141 0.000 1.030 120 V CA -0.802 61.442 62.300 -0.093 0.000 0.844 120 V CB 0.910 32.724 31.823 -0.014 0.000 1.015 120 V HN 0.764 nan 8.190 nan 0.000 0.460 121 D N 5.015 125.352 120.400 -0.106 0.000 2.351 121 D HA 0.203 4.843 4.640 -0.000 0.000 0.251 121 D C 0.279 176.628 176.300 0.081 0.000 1.137 121 D CA -0.119 53.822 54.000 -0.099 0.000 0.879 121 D CB 0.944 41.700 40.800 -0.073 0.000 1.181 121 D HN 0.737 nan 8.370 nan 0.000 0.448 122 W N 3.556 124.819 121.300 -0.061 0.000 2.467 122 W HA 0.294 4.953 4.660 -0.001 0.000 0.369 122 W C -0.113 176.349 176.519 -0.096 0.000 0.938 122 W CA -1.020 56.286 57.345 -0.065 0.000 1.845 122 W CB -1.450 27.978 29.460 -0.054 0.000 1.167 122 W HN 0.332 nan 8.180 nan 0.000 0.558 123 M N 0.480 120.240 119.600 0.267 0.000 2.333 123 M HA -0.280 4.200 4.480 -0.000 0.000 0.199 123 M C -0.053 176.229 176.300 -0.030 0.000 0.376 123 M CA 0.990 56.340 55.300 0.083 0.000 0.440 123 M CB -1.273 31.351 32.600 0.040 0.000 1.506 123 M HN -0.013 nan 8.290 nan 0.000 0.889 124 M N 0.000 119.557 119.600 -0.072 0.000 2.572 124 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 124 M CA 0.000 55.101 55.300 -0.332 0.000 0.988 124 M CB 0.000 32.108 32.600 -0.821 0.000 1.302 124 M HN 0.000 nan 8.290 nan 0.000 0.411