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 2ywi_1_A DATA FIRST_RESID 5 DATA SEQUENCE VLGXPAVESN XFPLGKQAPP FALTNVIDGN VVRLEDVKSD AATVIXFICN DATA SEQUENCE HCPFVKHVQH ELVRLANDYX PKGVSFVAIN SNDAEQYPED SPENXKKVAE DATA SEQUENCE ELGYPFPYLY DETQEVAKAY DAACTPDFYI FDRDLKCVYR GQLDDSRPNN DATA SEQUENCE GIPVTGESIR AALDALLEGR PVPEKQKPSI GCSIKWKPSA 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.109 176.094 0.026 0.000 1.182 5 V CA 0.000 62.313 62.300 0.022 0.000 1.235 5 V CB 0.000 31.837 31.823 0.023 0.000 1.184 6 L N 5.099 126.338 121.223 0.027 0.000 2.331 6 L HA 0.987 5.328 4.340 0.002 0.000 0.275 6 L C 1.143 178.036 176.870 0.039 0.000 1.022 6 L CA 0.284 55.143 54.840 0.031 0.000 0.812 6 L CB 1.633 43.709 42.059 0.027 0.000 1.257 6 L HN 1.465 nan 8.230 nan 0.000 0.435 10 A N 0.531 123.353 122.820 0.003 0.000 2.332 10 A HA 0.663 4.984 4.320 0.002 0.000 0.258 10 A C 0.400 177.921 177.584 -0.105 0.000 1.087 10 A CA 0.084 52.065 52.037 -0.093 0.000 0.802 10 A CB 0.350 19.229 19.000 -0.202 0.000 1.042 10 A HN 0.957 nan 8.150 nan 0.000 0.489 11 V N -0.964 118.863 119.914 -0.145 0.000 3.040 11 V HA 0.723 4.844 4.120 0.002 0.000 0.312 11 V C -0.524 175.492 176.094 -0.129 0.000 1.115 11 V CA -0.856 61.388 62.300 -0.094 0.000 0.998 11 V CB 1.539 33.342 31.823 -0.033 0.000 1.042 11 V HN 0.951 nan 8.190 nan 0.000 0.433 12 E N 1.041 121.189 120.200 -0.087 0.000 2.232 12 E HA 0.541 4.893 4.350 0.002 0.000 0.265 12 E C -0.240 176.324 176.600 -0.060 0.000 1.001 12 E CA -0.756 55.592 56.400 -0.086 0.000 0.870 12 E CB 1.752 31.412 29.700 -0.067 0.000 1.175 12 E HN 0.846 nan 8.360 nan 0.000 0.407 13 S N 1.537 117.197 115.700 -0.066 0.000 2.566 13 S HA 0.042 4.513 4.470 0.002 0.000 0.280 13 S C 0.216 174.795 174.600 -0.035 0.000 1.343 13 S CA -0.328 57.835 58.200 -0.062 0.000 1.036 13 S CB 0.199 63.339 63.200 -0.101 0.000 0.866 13 S HN 0.362 nan 8.310 nan 0.000 0.526 17 P HA 0.170 nan 4.420 nan 0.000 0.261 17 P C -0.485 176.732 177.300 -0.137 0.000 1.183 17 P CA 0.264 63.185 63.100 -0.298 0.000 0.761 17 P CB 0.434 31.895 31.700 -0.398 0.000 0.785 18 L N 2.710 123.900 121.223 -0.055 0.000 2.453 18 L HA 0.214 4.555 4.340 0.002 0.000 0.272 18 L C 1.762 178.636 176.870 0.006 0.000 1.182 18 L CA 0.961 55.802 54.840 0.001 0.000 0.858 18 L CB -0.315 41.735 42.059 -0.016 0.000 1.120 18 L HN 0.816 nan 8.230 nan 0.000 0.474 19 G N 2.072 110.910 108.800 0.063 0.000 2.241 19 G HA2 -0.285 3.676 3.960 0.002 0.000 0.244 19 G HA3 -0.285 3.676 3.960 0.002 0.000 0.244 19 G C 0.356 175.308 174.900 0.086 0.000 0.998 19 G CA 0.107 45.245 45.100 0.063 0.000 0.621 19 G HN 0.573 nan 8.290 nan 0.000 0.519 20 K N 1.204 121.656 120.400 0.086 0.000 2.270 20 K HA 0.384 4.705 4.320 0.002 0.000 0.276 20 K C 0.451 177.240 176.600 0.314 0.000 1.023 20 K CA -0.508 55.833 56.287 0.088 0.000 0.955 20 K CB 0.307 32.681 32.500 -0.209 0.000 0.975 20 K HN 0.132 nan 8.250 nan 0.000 0.471 21 Q N 1.529 121.443 119.800 0.191 0.000 2.337 21 Q HA 0.066 4.407 4.340 0.002 0.000 0.270 21 Q C -0.439 175.605 176.000 0.073 0.000 1.002 21 Q CA 0.081 55.964 55.803 0.133 0.000 0.888 21 Q CB 1.125 29.884 28.738 0.034 0.000 1.222 21 Q HN 0.690 nan 8.270 nan 0.000 0.400 22 A N 5.530 128.199 122.820 -0.251 0.000 2.524 22 A HA 0.298 4.620 4.320 0.002 0.000 0.250 22 A C -1.979 175.315 177.584 -0.483 0.000 1.078 22 A CA -0.869 50.673 52.037 -0.824 0.000 0.761 22 A CB -0.425 17.733 19.000 -1.402 0.000 1.012 22 A HN 0.405 nan 8.150 nan 0.000 0.500 23 P HA 0.190 nan 4.420 nan 0.000 0.269 23 P C -2.296 174.998 177.300 -0.010 0.000 1.215 23 P CA -0.828 62.114 63.100 -0.263 0.000 0.780 23 P CB 0.121 31.634 31.700 -0.312 0.000 0.898 24 P HA 0.228 nan 4.420 nan 0.000 0.274 24 P C -1.100 176.296 177.300 0.160 0.000 1.246 24 P CA 0.230 63.320 63.100 -0.017 0.000 0.795 24 P CB 0.330 32.003 31.700 -0.045 0.000 1.006 25 F N -2.853 117.103 119.950 0.010 0.000 2.672 25 F HA 0.687 5.216 4.527 0.002 0.000 0.311 25 F C -2.133 173.641 175.800 -0.043 0.000 1.113 25 F CA -1.559 56.434 58.000 -0.011 0.000 0.996 25 F CB 0.697 39.676 39.000 -0.035 0.000 1.286 25 F HN 0.453 nan 8.300 nan 0.000 0.441 26 A N 4.528 127.482 122.820 0.223 0.000 2.651 26 A HA 0.781 5.102 4.320 0.002 0.000 0.290 26 A C -1.929 175.704 177.584 0.082 0.000 1.185 26 A CA -0.468 51.634 52.037 0.108 0.000 0.746 26 A CB 0.444 19.453 19.000 0.015 0.000 1.213 26 A HN 0.831 nan 8.150 nan 0.000 0.429 27 L N 0.831 122.106 121.223 0.087 0.000 2.371 27 L HA 0.580 4.921 4.340 0.002 0.000 0.262 27 L C 0.107 176.883 176.870 -0.156 0.000 1.006 27 L CA -0.877 53.894 54.840 -0.115 0.000 0.818 27 L CB 2.491 44.436 42.059 -0.190 0.000 1.354 27 L HN 0.490 nan 8.230 nan 0.000 0.415 28 T N 1.211 115.556 114.554 -0.349 0.000 2.851 28 T HA 0.086 4.438 4.350 0.002 0.000 0.298 28 T C -0.000 174.645 174.700 -0.091 0.000 0.977 28 T CA -0.053 61.920 62.100 -0.211 0.000 1.126 28 T CB 0.249 68.999 68.868 -0.196 0.000 0.916 28 T HN 0.398 nan 8.240 nan 0.000 0.529 29 N N 2.681 121.399 118.700 0.030 0.000 2.422 29 N HA 0.098 4.839 4.740 0.002 0.000 0.264 29 N C 1.216 176.805 175.510 0.132 0.000 1.063 29 N CA -0.733 52.371 53.050 0.090 0.000 0.959 29 N CB 1.059 39.604 38.487 0.096 0.000 1.087 29 N HN 0.378 nan 8.380 nan 0.000 0.483 30 V N 2.889 122.895 119.914 0.154 0.000 2.970 30 V HA -0.066 4.055 4.120 0.002 0.000 0.260 30 V C 1.849 178.007 176.094 0.106 0.000 1.100 30 V CA 1.154 63.529 62.300 0.125 0.000 1.122 30 V CB -0.790 31.066 31.823 0.054 0.000 0.721 30 V HN 0.642 nan 8.190 nan 0.000 0.483 31 I N 2.414 123.063 120.570 0.131 0.000 2.315 31 I HA -0.122 4.049 4.170 0.002 0.000 0.248 31 I C 1.992 178.153 176.117 0.073 0.000 1.117 31 I CA 2.143 63.506 61.300 0.105 0.000 1.404 31 I CB -0.287 37.785 38.000 0.119 0.000 1.071 31 I HN 0.575 nan 8.210 nan 0.000 0.419 32 D N -1.261 119.184 120.400 0.074 0.000 2.520 32 D HA 0.151 4.792 4.640 0.002 0.000 0.223 32 D C 1.348 177.682 176.300 0.056 0.000 1.186 32 D CA 0.565 54.598 54.000 0.056 0.000 0.821 32 D CB 0.364 41.194 40.800 0.051 0.000 1.072 32 D HN 0.242 nan 8.370 nan 0.000 0.518 33 G N 0.187 109.030 108.800 0.071 0.000 2.179 33 G HA2 -0.296 3.666 3.960 0.002 0.000 0.260 33 G HA3 -0.296 3.666 3.960 0.002 0.000 0.260 33 G C -0.091 174.845 174.900 0.061 0.000 0.977 33 G CA -0.068 45.077 45.100 0.074 0.000 0.641 33 G HN 0.397 nan 8.290 nan 0.000 0.533 34 N N -0.237 118.496 118.700 0.055 0.000 2.530 34 N HA 0.474 5.216 4.740 0.002 0.000 0.277 34 N C 0.330 175.860 175.510 0.033 0.000 1.168 34 N CA -0.220 52.855 53.050 0.042 0.000 0.979 34 N CB 1.533 40.046 38.487 0.044 0.000 1.141 34 N HN 0.101 nan 8.380 nan 0.000 0.459 35 V N 2.484 122.410 119.914 0.021 0.000 2.432 35 V HA 0.197 4.318 4.120 0.002 0.000 0.271 35 V C 0.038 176.149 176.094 0.028 0.000 1.046 35 V CA -0.463 61.842 62.300 0.008 0.000 0.945 35 V CB 0.864 32.685 31.823 -0.002 0.000 0.992 35 V HN 0.285 nan 8.190 nan 0.000 0.471 36 V N 6.936 126.884 119.914 0.057 0.000 2.483 36 V HA 0.554 4.675 4.120 0.002 0.000 0.295 36 V C 0.202 176.377 176.094 0.135 0.000 1.035 36 V CA -0.766 61.594 62.300 0.099 0.000 0.896 36 V CB 1.773 33.684 31.823 0.146 0.000 0.986 36 V HN 0.841 nan 8.190 nan 0.000 0.447 37 R N 2.233 122.728 120.500 -0.008 0.000 2.828 37 R HA 0.451 4.792 4.340 0.002 0.000 0.264 37 R C 0.750 176.696 176.300 -0.590 0.000 1.022 37 R CA -0.943 54.999 56.100 -0.263 0.000 1.021 37 R CB 1.261 31.443 30.300 -0.197 0.000 1.163 37 R HN 0.572 nan 8.270 nan 0.000 0.494 38 L N 1.745 122.242 121.223 -1.211 0.000 2.043 38 L HA -0.196 4.145 4.340 0.002 0.000 0.212 38 L C 1.346 177.966 176.870 -0.417 0.000 1.075 38 L CA 2.037 56.236 54.840 -1.068 0.000 0.752 38 L CB -0.331 41.196 42.059 -0.886 0.000 0.891 38 L HN 0.618 nan 8.230 nan 0.000 0.432 39 E N -0.022 119.993 120.200 -0.309 0.000 2.209 39 E HA -0.190 4.161 4.350 0.002 0.000 0.196 39 E C 1.825 178.361 176.600 -0.108 0.000 0.993 39 E CA 1.301 57.602 56.400 -0.166 0.000 0.819 39 E CB -0.450 29.173 29.700 -0.130 0.000 0.745 39 E HN 0.589 nan 8.360 nan 0.000 0.477 40 D N -0.571 119.765 120.400 -0.108 0.000 2.312 40 D HA -0.074 4.568 4.640 0.002 0.000 0.211 40 D C 1.437 177.737 176.300 0.000 0.000 0.964 40 D CA 0.984 54.962 54.000 -0.036 0.000 0.877 40 D CB 0.354 41.147 40.800 -0.012 0.000 0.924 40 D HN 0.272 nan 8.370 nan 0.000 0.515 41 V N -2.072 117.836 119.914 -0.009 0.000 3.427 41 V HA 0.211 4.332 4.120 0.002 0.000 0.305 41 V C 0.683 176.790 176.094 0.021 0.000 1.412 41 V CA -0.621 61.704 62.300 0.042 0.000 1.086 41 V CB -0.308 31.581 31.823 0.110 0.000 0.964 41 V HN -0.196 nan 8.190 nan 0.000 0.439 42 K N 1.740 122.132 120.400 -0.014 0.000 2.451 42 K HA 0.291 4.613 4.320 0.002 0.000 0.280 42 K C 0.149 176.758 176.600 0.016 0.000 1.020 42 K CA 0.513 56.795 56.287 -0.008 0.000 1.008 42 K CB 0.587 33.069 32.500 -0.029 0.000 0.917 42 K HN 0.560 nan 8.250 nan 0.000 0.478 43 S N 2.388 118.105 115.700 0.029 0.000 2.648 43 S HA 0.206 4.677 4.470 0.002 0.000 0.305 43 S C 0.200 174.822 174.600 0.036 0.000 1.094 43 S CA -0.834 57.388 58.200 0.036 0.000 0.983 43 S CB 1.362 64.585 63.200 0.039 0.000 1.101 43 S HN 0.698 nan 8.310 nan 0.000 0.514 44 D N 1.469 121.891 120.400 0.037 0.000 2.347 44 D HA 0.168 4.809 4.640 0.002 0.000 0.215 44 D C 1.206 177.530 176.300 0.039 0.000 0.976 44 D CA 0.947 54.968 54.000 0.035 0.000 0.884 44 D CB 0.428 41.247 40.800 0.033 0.000 0.915 44 D HN 0.500 nan 8.370 nan 0.000 0.526 45 A N 0.072 122.918 122.820 0.043 0.000 1.949 45 A HA 0.644 4.966 4.320 0.002 0.000 0.200 45 A C 0.526 178.133 177.584 0.039 0.000 1.832 45 A CA 0.677 52.740 52.037 0.043 0.000 1.004 45 A CB 0.681 19.712 19.000 0.052 0.000 1.102 45 A HN 0.132 nan 8.150 nan 0.000 0.595 46 A N -1.182 121.654 122.820 0.027 0.000 2.604 46 A HA 0.642 4.963 4.320 0.002 0.000 0.295 46 A C -1.001 176.570 177.584 -0.020 0.000 1.067 46 A CA -0.144 51.898 52.037 0.008 0.000 0.683 46 A CB 0.899 19.875 19.000 -0.040 0.000 1.281 46 A HN 0.238 nan 8.150 nan 0.000 0.407 47 T N 1.410 115.979 114.554 0.025 0.000 2.840 47 T HA 0.536 4.888 4.350 0.002 0.000 0.287 47 T C -0.808 173.903 174.700 0.019 0.000 0.991 47 T CA -0.309 61.804 62.100 0.021 0.000 0.964 47 T CB 1.159 70.104 68.868 0.129 0.000 0.954 47 T HN 0.633 nan 8.240 nan 0.000 0.438 48 V N 5.605 125.385 119.914 -0.224 0.000 2.370 48 V HA 0.523 4.644 4.120 0.002 0.000 0.279 48 V C 0.091 176.146 176.094 -0.064 0.000 1.029 48 V CA -0.619 61.558 62.300 -0.204 0.000 0.870 48 V CB 0.777 32.230 31.823 -0.615 0.000 0.984 48 V HN 0.783 nan 8.190 nan 0.000 0.451 52 I N -0.002 120.569 120.570 0.002 0.000 3.516 52 I HA 0.988 5.159 4.170 0.002 0.000 0.307 52 I C -0.777 175.406 176.117 0.110 0.000 1.157 52 I CA -0.971 60.341 61.300 0.020 0.000 0.983 52 I CB 2.317 40.302 38.000 -0.025 0.000 1.351 52 I HN 0.715 nan 8.210 nan 0.000 0.484 53 C N -1.041 118.345 119.300 0.142 0.000 3.276 53 C HA 0.555 5.016 4.460 0.002 0.000 0.370 53 C C 0.030 175.155 174.990 0.226 0.000 1.624 53 C CA -0.565 58.556 59.018 0.173 0.000 1.179 53 C CB 1.146 28.917 27.740 0.052 0.000 1.909 53 C HN 0.867 nan 8.230 nan 0.000 0.434 54 N N -0.361 118.468 118.700 0.216 0.000 2.322 54 N HA 0.131 4.872 4.740 0.002 0.000 0.181 54 N C -0.336 175.321 175.510 0.245 0.000 1.088 54 N CA 0.701 53.884 53.050 0.222 0.000 0.885 54 N CB -0.066 38.538 38.487 0.195 0.000 1.013 54 N HN 0.850 nan 8.380 nan 0.000 0.472 55 H N 0.207 119.331 119.070 0.090 0.000 2.380 55 H HA 0.401 4.958 4.556 0.002 0.000 0.231 55 H C -1.449 173.922 175.328 0.072 0.000 1.415 55 H CA -1.134 54.964 56.048 0.083 0.000 1.433 55 H CB -0.209 29.614 29.762 0.102 0.000 1.544 55 H HN 0.038 nan 8.280 nan 0.000 0.503 56 C N 5.463 124.785 119.300 0.037 0.000 2.608 56 C HA 0.415 4.877 4.460 0.002 0.000 0.325 56 C C -1.715 173.287 174.990 0.020 0.000 1.147 56 C CA -1.709 57.317 59.018 0.013 0.000 1.359 56 C CB 1.564 29.356 27.740 0.086 0.000 1.912 56 C HN 0.519 nan 8.230 nan 0.000 0.466 57 P HA -0.054 nan 4.420 nan 0.000 0.220 57 P C 1.229 178.422 177.300 -0.178 0.000 1.148 57 P CA 1.478 64.477 63.100 -0.169 0.000 0.803 57 P CB 0.012 31.514 31.700 -0.330 0.000 0.782 58 F N -0.385 119.587 119.950 0.036 0.000 2.325 58 F HA -0.076 4.452 4.527 0.002 0.000 0.299 58 F C 2.495 178.377 175.800 0.136 0.000 1.090 58 F CA 0.826 58.865 58.000 0.065 0.000 1.392 58 F CB -1.186 37.828 39.000 0.024 0.000 1.053 58 F HN -0.273 nan 8.300 nan 0.000 0.521 59 V N -0.260 119.809 119.914 0.257 0.000 2.407 59 V HA -0.171 3.950 4.120 0.002 0.000 0.245 59 V C 2.364 178.577 176.094 0.200 0.000 1.041 59 V CA 1.282 63.708 62.300 0.210 0.000 1.040 59 V CB -0.419 31.500 31.823 0.160 0.000 0.671 59 V HN 0.137 nan 8.190 nan 0.000 0.455 60 K N -0.290 120.206 120.400 0.160 0.000 2.152 60 K HA -0.197 4.125 4.320 0.002 0.000 0.206 60 K C 2.076 178.764 176.600 0.147 0.000 1.048 60 K CA 1.337 57.705 56.287 0.135 0.000 0.933 60 K CB -0.714 31.841 32.500 0.091 0.000 0.721 60 K HN 0.614 nan 8.250 nan 0.000 0.447 61 H N 0.690 119.800 119.070 0.066 0.000 2.421 61 H HA -0.071 4.486 4.556 0.002 0.000 0.298 61 H C 1.480 176.878 175.328 0.117 0.000 1.087 61 H CA 1.815 57.903 56.048 0.067 0.000 1.330 61 H CB 0.572 30.364 29.762 0.050 0.000 1.388 61 H HN 0.046 nan 8.280 nan 0.000 0.526 62 V N -2.086 117.929 119.914 0.169 0.000 3.643 62 V HA 0.085 4.206 4.120 0.002 0.000 0.280 62 V C 1.967 178.161 176.094 0.166 0.000 1.351 62 V CA 0.093 62.482 62.300 0.147 0.000 1.073 62 V CB 0.396 32.397 31.823 0.297 0.000 0.863 62 V HN 0.174 nan 8.190 nan 0.000 0.436 63 Q N 0.802 120.714 119.800 0.188 0.000 2.096 63 Q HA -0.324 4.017 4.340 0.002 0.000 0.208 63 Q C 2.188 178.321 176.000 0.222 0.000 0.993 63 Q CA 2.704 58.648 55.803 0.234 0.000 0.862 63 Q CB -0.484 28.391 28.738 0.229 0.000 0.915 63 Q HN 0.899 nan 8.270 nan 0.000 0.416 64 H N 0.354 119.471 119.070 0.078 0.000 2.353 64 H HA -0.141 4.416 4.556 0.002 0.000 0.300 64 H C 1.927 177.280 175.328 0.042 0.000 1.090 64 H CA 1.850 57.926 56.048 0.046 0.000 1.327 64 H CB 0.134 29.899 29.762 0.004 0.000 1.383 64 H HN 0.164 nan 8.280 nan 0.000 0.508 65 E N 0.350 120.572 120.200 0.037 0.000 2.150 65 E HA -0.083 4.268 4.350 0.002 0.000 0.193 65 E C 2.224 178.810 176.600 -0.024 0.000 0.985 65 E CA 0.909 57.292 56.400 -0.028 0.000 0.814 65 E CB -0.395 29.308 29.700 0.005 0.000 0.752 65 E HN 0.606 nan 8.360 nan 0.000 0.466 66 L N -0.417 120.839 121.223 0.055 0.000 2.079 66 L HA -0.178 4.163 4.340 0.002 0.000 0.210 66 L C 2.326 179.245 176.870 0.082 0.000 1.081 66 L CA 1.070 55.966 54.840 0.094 0.000 0.752 66 L CB -0.525 41.634 42.059 0.167 0.000 0.896 66 L HN 0.115 nan 8.230 nan 0.000 0.433 67 V N -0.283 119.650 119.914 0.031 0.000 2.379 67 V HA -0.228 3.893 4.120 0.002 0.000 0.245 67 V C 2.647 178.657 176.094 -0.139 0.000 1.044 67 V CA 1.691 63.955 62.300 -0.060 0.000 1.036 67 V CB -0.615 31.157 31.823 -0.085 0.000 0.664 67 V HN 0.449 nan 8.190 nan 0.000 0.453 68 R N -0.026 120.360 120.500 -0.190 0.000 2.081 68 R HA -0.188 4.153 4.340 0.002 0.000 0.235 68 R C 2.299 178.549 176.300 -0.082 0.000 1.131 68 R CA 1.895 57.900 56.100 -0.159 0.000 0.960 68 R CB -0.385 29.807 30.300 -0.179 0.000 0.856 68 R HN 0.432 nan 8.270 nan 0.000 0.436 69 L N 0.709 121.891 121.223 -0.069 0.000 2.017 69 L HA -0.050 4.291 4.340 0.002 0.000 0.208 69 L C 2.331 179.124 176.870 -0.128 0.000 1.073 69 L CA 2.216 57.051 54.840 -0.008 0.000 0.745 69 L CB -0.637 41.406 42.059 -0.026 0.000 0.894 69 L HN 0.275 nan 8.230 nan 0.000 0.432 70 A N -0.560 121.987 122.820 -0.455 0.000 1.933 70 A HA -0.195 4.127 4.320 0.002 0.000 0.218 70 A C 2.061 179.481 177.584 -0.273 0.000 1.175 70 A CA 1.750 53.288 52.037 -0.832 0.000 0.628 70 A CB -0.777 17.859 19.000 -0.606 0.000 0.814 70 A HN 0.601 nan 8.150 nan 0.000 0.444 71 N N 0.493 119.098 118.700 -0.158 0.000 2.244 71 N HA -0.110 4.631 4.740 0.002 0.000 0.183 71 N C 0.907 176.382 175.510 -0.059 0.000 1.016 71 N CA 1.413 54.410 53.050 -0.090 0.000 0.866 71 N CB -0.321 38.112 38.487 -0.090 0.000 0.980 71 N HN 0.440 nan 8.380 nan 0.000 0.430 72 D N -0.697 119.680 120.400 -0.039 0.000 2.162 72 D HA -0.018 4.623 4.640 0.002 0.000 0.203 72 D C 0.378 176.549 176.300 -0.216 0.000 0.967 72 D CA 0.856 54.789 54.000 -0.111 0.000 0.840 72 D CB 0.106 40.857 40.800 -0.081 0.000 0.972 72 D HN 0.215 nan 8.370 nan 0.000 0.482 76 K N 0.507 120.938 120.400 0.053 0.000 2.444 76 K HA 0.444 4.765 4.320 0.002 0.000 0.193 76 K C 1.018 177.674 176.600 0.092 0.000 1.024 76 K CA 0.824 57.143 56.287 0.053 0.000 1.077 76 K CB 0.136 32.660 32.500 0.040 0.000 0.833 76 K HN 0.299 nan 8.250 nan 0.000 0.517 77 G N 0.873 109.740 108.800 0.111 0.000 2.176 77 G HA2 -0.215 3.746 3.960 0.002 0.000 0.232 77 G HA3 -0.215 3.746 3.960 0.002 0.000 0.232 77 G C 0.103 175.075 174.900 0.121 0.000 0.986 77 G CA -0.241 44.920 45.100 0.103 0.000 0.643 77 G HN 0.096 nan 8.290 nan 0.000 0.522 78 V N 1.648 121.668 119.914 0.176 0.000 2.583 78 V HA 0.564 4.686 4.120 0.002 0.000 0.287 78 V C 0.851 177.030 176.094 0.142 0.000 1.051 78 V CA 0.125 62.500 62.300 0.125 0.000 1.010 78 V CB 1.614 33.529 31.823 0.154 0.000 0.988 78 V HN 0.339 nan 8.190 nan 0.000 0.478 79 S N 4.429 120.132 115.700 0.005 0.000 2.554 79 S HA 0.717 5.188 4.470 0.002 0.000 0.278 79 S C -0.723 173.808 174.600 -0.114 0.000 1.242 79 S CA -0.218 58.020 58.200 0.064 0.000 1.051 79 S CB 0.606 63.840 63.200 0.058 0.000 0.986 79 S HN 0.455 nan 8.310 nan 0.000 0.502 80 F N 1.318 121.312 119.950 0.073 0.000 2.540 80 F HA 0.651 5.179 4.527 0.002 0.000 0.317 80 F C -0.377 175.388 175.800 -0.059 0.000 1.104 80 F CA -0.744 57.242 58.000 -0.022 0.000 0.913 80 F CB 1.916 40.905 39.000 -0.019 0.000 1.170 80 F HN 0.183 nan 8.300 nan 0.000 0.450 81 V N 2.276 122.153 119.914 -0.062 0.000 2.711 81 V HA 0.748 4.870 4.120 0.002 0.000 0.304 81 V C -0.808 175.073 176.094 -0.355 0.000 1.097 81 V CA -0.975 61.245 62.300 -0.135 0.000 0.906 81 V CB 1.691 33.445 31.823 -0.115 0.000 1.015 81 V HN 0.891 nan 8.190 nan 0.000 0.427 82 A N 5.828 128.454 122.820 -0.323 0.000 2.317 82 A HA 0.958 5.279 4.320 0.002 0.000 0.327 82 A C -0.802 176.676 177.584 -0.176 0.000 1.178 82 A CA -0.495 51.333 52.037 -0.348 0.000 0.817 82 A CB 0.767 19.529 19.000 -0.396 0.000 1.189 82 A HN 0.778 nan 8.150 nan 0.000 0.489 83 I N 2.273 122.629 120.570 -0.356 0.000 2.498 83 I HA 0.300 4.471 4.170 0.002 0.000 0.290 83 I C -0.609 175.425 176.117 -0.139 0.000 1.032 83 I CA -0.741 60.329 61.300 -0.384 0.000 1.073 83 I CB 2.205 39.647 38.000 -0.930 0.000 1.251 83 I HN 0.635 nan 8.210 nan 0.000 0.426 84 N N 3.589 122.262 118.700 -0.046 0.000 2.476 84 N HA 0.292 5.033 4.740 0.002 0.000 0.257 84 N C -0.295 175.208 175.510 -0.011 0.000 0.970 84 N CA -0.180 52.876 53.050 0.010 0.000 0.938 84 N CB 1.687 40.132 38.487 -0.070 0.000 1.144 84 N HN 0.503 nan 8.380 nan 0.000 0.500 85 S N 1.665 117.368 115.700 0.005 0.000 2.540 85 S HA 0.172 4.643 4.470 0.002 0.000 0.218 85 S C 0.191 174.728 174.600 -0.106 0.000 0.977 85 S CA -0.479 57.705 58.200 -0.027 0.000 0.918 85 S CB -0.028 63.158 63.200 -0.024 0.000 0.806 85 S HN 0.549 nan 8.310 nan 0.000 0.496 86 N N 3.462 122.091 118.700 -0.118 0.000 2.454 86 N HA 0.029 4.771 4.740 0.002 0.000 0.254 86 N C -0.481 175.012 175.510 -0.028 0.000 1.228 86 N CA 0.184 53.150 53.050 -0.140 0.000 0.900 86 N CB 0.196 38.591 38.487 -0.153 0.000 1.089 86 N HN 0.119 nan 8.380 nan 0.000 0.449 87 D N 1.359 121.768 120.400 0.016 0.000 2.349 87 D HA 0.080 4.721 4.640 0.002 0.000 0.266 87 D C 0.588 176.963 176.300 0.124 0.000 1.293 87 D CA -0.173 53.878 54.000 0.085 0.000 0.926 87 D CB 0.414 41.287 40.800 0.122 0.000 1.090 87 D HN 0.517 nan 8.370 nan 0.000 0.502 88 A N 4.694 127.556 122.820 0.069 0.000 2.172 88 A HA -0.121 4.200 4.320 0.002 0.000 0.216 88 A C 1.800 179.409 177.584 0.041 0.000 1.154 88 A CA 0.761 52.829 52.037 0.053 0.000 0.701 88 A CB -0.089 18.903 19.000 -0.013 0.000 0.789 88 A HN 0.518 nan 8.150 nan 0.000 0.465 89 E N -0.035 120.190 120.200 0.042 0.000 2.158 89 E HA -0.109 4.242 4.350 0.002 0.000 0.191 89 E C 1.945 178.541 176.600 -0.008 0.000 0.982 89 E CA 1.001 57.410 56.400 0.015 0.000 0.823 89 E CB -0.237 29.475 29.700 0.021 0.000 0.766 89 E HN 0.816 nan 8.360 nan 0.000 0.468 90 Q N -0.857 118.956 119.800 0.022 0.000 2.250 90 Q HA 0.017 4.358 4.340 0.002 0.000 0.200 90 Q C -0.001 175.771 176.000 -0.379 0.000 0.941 90 Q CA 0.598 56.333 55.803 -0.113 0.000 0.872 90 Q CB 0.370 29.133 28.738 0.042 0.000 0.965 90 Q HN 0.234 nan 8.270 nan 0.000 0.480 91 Y N -0.439 119.869 120.300 0.012 0.000 2.749 91 Y HA 0.256 4.807 4.550 0.002 0.000 0.343 91 Y C -1.979 173.923 175.900 0.004 0.000 1.015 91 Y CA -2.305 55.807 58.100 0.021 0.000 1.270 91 Y CB 1.419 39.898 38.460 0.030 0.000 1.097 91 Y HN 0.030 nan 8.280 nan 0.000 0.571 92 P HA -0.256 nan 4.420 nan 0.000 0.218 92 P C 1.429 178.744 177.300 0.026 0.000 1.146 92 P CA 1.644 64.755 63.100 0.018 0.000 0.813 92 P CB 0.353 32.043 31.700 -0.016 0.000 0.778 93 E N -0.582 119.653 120.200 0.058 0.000 2.401 93 E HA -0.182 4.169 4.350 0.002 0.000 0.199 93 E C 0.436 177.072 176.600 0.060 0.000 1.023 93 E CA 1.160 57.585 56.400 0.042 0.000 0.859 93 E CB -0.794 28.931 29.700 0.043 0.000 0.780 93 E HN 0.299 nan 8.360 nan 0.000 0.523 94 D N 1.620 122.063 120.400 0.071 0.000 2.368 94 D HA 0.028 4.670 4.640 0.002 0.000 0.218 94 D C 0.285 176.561 176.300 -0.040 0.000 1.112 94 D CA 0.163 54.184 54.000 0.034 0.000 0.834 94 D CB 0.442 41.273 40.800 0.052 0.000 0.953 94 D HN 0.186 nan 8.370 nan 0.000 0.505 95 S N 0.608 116.276 115.700 -0.052 0.000 2.584 95 S HA 0.129 4.601 4.470 0.002 0.000 0.270 95 S C -1.634 172.852 174.600 -0.191 0.000 1.346 95 S CA -0.827 57.300 58.200 -0.121 0.000 1.018 95 S CB 1.683 64.826 63.200 -0.095 0.000 0.899 95 S HN -0.206 nan 8.310 nan 0.000 0.542 96 P HA -0.094 nan 4.420 nan 0.000 0.216 96 P C 1.453 178.636 177.300 -0.196 0.000 1.150 96 P CA 1.262 64.134 63.100 -0.380 0.000 0.837 96 P CB 0.049 31.327 31.700 -0.703 0.000 0.786 97 E N -0.264 119.844 120.200 -0.152 0.000 2.077 97 E HA -0.137 4.214 4.350 0.002 0.000 0.193 97 E C 0.641 177.209 176.600 -0.054 0.000 0.989 97 E CA 0.697 57.046 56.400 -0.085 0.000 0.800 97 E CB -0.239 29.418 29.700 -0.072 0.000 0.746 97 E HN 0.346 nan 8.360 nan 0.000 0.452 101 K N 1.180 121.591 120.400 0.018 0.000 2.057 101 K HA -0.050 4.271 4.320 0.002 0.000 0.207 101 K C 1.838 178.422 176.600 -0.026 0.000 1.049 101 K CA 1.784 58.067 56.287 -0.007 0.000 0.931 101 K CB 0.004 32.496 32.500 -0.013 0.000 0.714 101 K HN -0.009 nan 8.250 nan 0.000 0.440 102 V N 1.462 121.376 119.914 -0.000 0.000 2.343 102 V HA -0.255 3.866 4.120 0.002 0.000 0.247 102 V C 2.374 178.323 176.094 -0.243 0.000 1.051 102 V CA 2.030 64.290 62.300 -0.066 0.000 1.036 102 V CB -0.677 31.171 31.823 0.042 0.000 0.654 102 V HN 0.371 nan 8.190 nan 0.000 0.451 103 A N -0.525 122.219 122.820 -0.126 0.000 1.933 103 A HA -0.285 4.037 4.320 0.002 0.000 0.218 103 A C 2.302 179.748 177.584 -0.229 0.000 1.175 103 A CA 2.078 53.969 52.037 -0.245 0.000 0.628 103 A CB -0.473 18.629 19.000 0.171 0.000 0.814 103 A HN 0.644 nan 8.150 nan 0.000 0.444 104 E N -0.146 119.985 120.200 -0.115 0.000 2.072 104 E HA -0.193 4.158 4.350 0.002 0.000 0.190 104 E C 1.878 178.405 176.600 -0.122 0.000 0.982 104 E CA 1.176 57.521 56.400 -0.093 0.000 0.803 104 E CB -0.127 29.544 29.700 -0.048 0.000 0.755 104 E HN 0.755 nan 8.360 nan 0.000 0.453 105 E N 0.302 120.421 120.200 -0.135 0.000 2.072 105 E HA -0.148 4.204 4.350 0.002 0.000 0.191 105 E C 2.089 178.596 176.600 -0.155 0.000 0.985 105 E CA 0.933 57.260 56.400 -0.122 0.000 0.801 105 E CB 0.028 29.667 29.700 -0.102 0.000 0.750 105 E HN 0.354 nan 8.360 nan 0.000 0.452 106 L N -0.390 120.667 121.223 -0.276 0.000 2.567 106 L HA 0.188 4.529 4.340 0.002 0.000 0.225 106 L C 1.131 177.859 176.870 -0.237 0.000 1.119 106 L CA 0.214 54.883 54.840 -0.286 0.000 0.871 106 L CB -0.053 41.702 42.059 -0.506 0.000 1.036 106 L HN 0.221 nan 8.230 nan 0.000 0.459 107 G N -0.186 108.473 108.800 -0.236 0.000 2.272 107 G HA2 -0.306 3.656 3.960 0.002 0.000 0.280 107 G HA3 -0.306 3.656 3.960 0.002 0.000 0.280 107 G C -0.180 174.625 174.900 -0.160 0.000 1.067 107 G CA -0.386 44.619 45.100 -0.159 0.000 0.902 107 G HN 0.144 nan 8.290 nan 0.000 0.500 108 Y N -0.145 119.955 120.300 -0.333 0.000 2.729 108 Y HA 0.206 4.757 4.550 0.002 0.000 0.331 108 Y C -0.217 175.272 175.900 -0.685 0.000 1.208 108 Y CA -1.249 56.428 58.100 -0.705 0.000 1.521 108 Y CB 0.690 38.732 38.460 -0.697 0.000 1.233 108 Y HN 0.205 nan 8.280 nan 0.000 0.539 109 P HA 0.015 nan 4.420 nan 0.000 0.255 109 P C -0.640 176.518 177.300 -0.236 0.000 1.248 109 P CA 0.411 63.303 63.100 -0.346 0.000 0.807 109 P CB 0.067 31.622 31.700 -0.242 0.000 1.150 110 F N -1.143 118.816 119.950 0.016 0.000 2.575 110 F HA 0.826 5.354 4.527 0.002 0.000 0.330 110 F C -2.866 172.970 175.800 0.059 0.000 1.056 110 F CA -4.184 53.837 58.000 0.036 0.000 0.964 110 F CB -1.014 38.001 39.000 0.025 0.000 1.258 110 F HN -0.398 nan 8.300 nan 0.000 0.484 111 P HA 0.057 nan 4.420 nan 0.000 0.271 111 P C -1.497 176.023 177.300 0.367 0.000 1.218 111 P CA 0.215 63.481 63.100 0.276 0.000 0.780 111 P CB 0.223 32.036 31.700 0.189 0.000 0.901 112 Y N 3.648 124.047 120.300 0.165 0.000 2.447 112 Y HA 0.399 4.950 4.550 0.002 0.000 0.325 112 Y C -1.054 174.892 175.900 0.077 0.000 0.976 112 Y CA -1.325 56.859 58.100 0.141 0.000 1.280 112 Y CB 0.097 38.703 38.460 0.243 0.000 1.104 112 Y HN 0.160 nan 8.280 nan 0.000 0.486 113 L N 6.638 127.912 121.223 0.086 0.000 2.343 113 L HA 0.428 4.769 4.340 0.002 0.000 0.275 113 L C -0.755 176.039 176.870 -0.127 0.000 1.056 113 L CA -1.428 53.364 54.840 -0.080 0.000 0.804 113 L CB 0.994 42.935 42.059 -0.195 0.000 1.203 113 L HN 0.544 nan 8.230 nan 0.000 0.440 114 Y N -0.989 119.201 120.300 -0.184 0.000 2.331 114 Y HA 0.493 5.044 4.550 0.002 0.000 0.338 114 Y C -0.582 175.253 175.900 -0.107 0.000 0.992 114 Y CA -1.458 56.537 58.100 -0.174 0.000 1.121 114 Y CB 0.998 39.361 38.460 -0.161 0.000 1.184 114 Y HN 0.500 nan 8.280 nan 0.000 0.469 115 D N 3.951 124.346 120.400 -0.008 0.000 2.505 115 D HA 0.067 4.708 4.640 0.002 0.000 0.242 115 D C 0.873 177.219 176.300 0.077 0.000 1.136 115 D CA -0.131 53.856 54.000 -0.021 0.000 0.954 115 D CB 0.474 41.267 40.800 -0.010 0.000 1.002 115 D HN 0.779 nan 8.370 nan 0.000 0.512 116 E N 1.370 121.653 120.200 0.138 0.000 2.077 116 E HA -0.180 4.171 4.350 0.002 0.000 0.193 116 E C 1.488 178.156 176.600 0.114 0.000 0.989 116 E CA 1.571 58.071 56.400 0.167 0.000 0.800 116 E CB -0.015 29.826 29.700 0.234 0.000 0.746 116 E HN 0.584 nan 8.360 nan 0.000 0.452 117 T N -2.069 112.543 114.554 0.096 0.000 3.035 117 T HA -0.086 4.265 4.350 0.002 0.000 0.268 117 T C 0.984 175.763 174.700 0.131 0.000 1.109 117 T CA 1.107 63.267 62.100 0.100 0.000 1.119 117 T CB -0.116 68.801 68.868 0.082 0.000 0.900 117 T HN 0.311 nan 8.240 nan 0.000 0.503 118 Q N -0.430 119.451 119.800 0.136 0.000 2.374 118 Q HA -0.268 4.074 4.340 0.002 0.000 0.218 118 Q C 1.060 177.198 176.000 0.230 0.000 0.691 118 Q CA 1.258 57.178 55.803 0.196 0.000 1.340 118 Q CB -1.879 27.032 28.738 0.288 0.000 1.498 118 Q HN 0.822 nan 8.270 nan 0.000 0.739 119 E N 0.831 121.129 120.200 0.163 0.000 2.150 119 E HA -0.116 4.236 4.350 0.002 0.000 0.193 119 E C 1.549 178.256 176.600 0.179 0.000 0.985 119 E CA 1.432 57.921 56.400 0.150 0.000 0.814 119 E CB 0.222 29.988 29.700 0.110 0.000 0.752 119 E HN 0.354 nan 8.360 nan 0.000 0.466 120 V N 1.018 121.042 119.914 0.184 0.000 2.379 120 V HA -0.164 3.957 4.120 0.002 0.000 0.245 120 V C 2.442 178.709 176.094 0.288 0.000 1.044 120 V CA 1.558 64.002 62.300 0.239 0.000 1.036 120 V CB -0.568 31.336 31.823 0.134 0.000 0.664 120 V HN 0.417 nan 8.190 nan 0.000 0.453 121 A N 0.074 123.032 122.820 0.230 0.000 1.902 121 A HA -0.230 4.091 4.320 0.002 0.000 0.217 121 A C 2.286 179.977 177.584 0.177 0.000 1.181 121 A CA 1.938 54.001 52.037 0.043 0.000 0.623 121 A CB -0.409 18.608 19.000 0.028 0.000 0.818 121 A HN 0.543 nan 8.150 nan 0.000 0.443 122 K N -0.287 120.279 120.400 0.276 0.000 2.097 122 K HA -0.025 4.296 4.320 0.002 0.000 0.206 122 K C 2.259 178.949 176.600 0.150 0.000 1.049 122 K CA 1.075 57.461 56.287 0.165 0.000 0.933 122 K CB -0.306 32.247 32.500 0.088 0.000 0.717 122 K HN 0.435 nan 8.250 nan 0.000 0.442 123 A N 0.380 123.316 122.820 0.193 0.000 1.930 123 A HA -0.142 4.179 4.320 0.002 0.000 0.217 123 A C 1.497 179.192 177.584 0.186 0.000 1.175 123 A CA 1.219 53.366 52.037 0.183 0.000 0.627 123 A CB -0.500 18.615 19.000 0.192 0.000 0.815 123 A HN 0.285 nan 8.150 nan 0.000 0.443 124 Y N -0.945 119.358 120.300 0.005 0.000 2.490 124 Y HA 0.144 4.695 4.550 0.002 0.000 0.281 124 Y C 0.676 176.626 175.900 0.083 0.000 1.174 124 Y CA 0.060 58.050 58.100 -0.184 0.000 1.295 124 Y CB 0.061 38.240 38.460 -0.468 0.000 1.062 124 Y HN 0.455 nan 8.280 nan 0.000 0.522 125 D N 0.006 120.554 120.400 0.247 0.000 2.751 125 D HA -0.192 4.449 4.640 0.002 0.000 0.233 125 D C 0.116 176.531 176.300 0.191 0.000 1.149 125 D CA 0.562 54.696 54.000 0.222 0.000 0.682 125 D CB -0.979 39.987 40.800 0.277 0.000 1.068 125 D HN 0.312 nan 8.370 nan 0.000 0.429 126 A N -0.332 122.498 122.820 0.017 0.000 2.498 126 A HA 0.568 4.889 4.320 0.002 0.000 0.239 126 A C 1.349 178.964 177.584 0.052 0.000 1.068 126 A CA 0.725 52.666 52.037 -0.160 0.000 0.766 126 A CB 0.804 19.162 19.000 -1.070 0.000 1.003 126 A HN 0.687 nan 8.150 nan 0.000 0.497 127 A N 0.957 123.799 122.820 0.038 0.000 2.066 127 A HA 0.423 4.744 4.320 0.002 0.000 0.198 127 A C 0.962 178.562 177.584 0.027 0.000 1.405 127 A CA 1.185 53.294 52.037 0.120 0.000 0.973 127 A CB -0.578 18.469 19.000 0.078 0.000 1.026 127 A HN 1.756 nan 8.150 nan 0.000 0.474 128 C N -1.933 117.333 119.300 -0.055 0.000 3.259 128 C HA 0.874 5.335 4.460 0.002 0.000 0.328 128 C C -0.183 174.747 174.990 -0.100 0.000 1.425 128 C CA -0.019 58.940 59.018 -0.098 0.000 1.465 128 C CB 0.990 28.653 27.740 -0.128 0.000 1.890 128 C HN 0.576 nan 8.230 nan 0.000 0.450 129 T N -0.953 113.544 114.554 -0.095 0.000 2.847 129 T HA 0.740 5.091 4.350 0.002 0.000 0.291 129 T C -2.905 171.788 174.700 -0.012 0.000 0.998 129 T CA -1.087 60.978 62.100 -0.057 0.000 0.967 129 T CB 1.381 70.228 68.868 -0.035 0.000 0.954 129 T HN 0.812 nan 8.240 nan 0.000 0.441 130 P HA 0.533 nan 4.420 nan 0.000 0.284 130 P C -1.219 175.897 177.300 -0.308 0.000 1.258 130 P CA -0.284 62.682 63.100 -0.223 0.000 0.824 130 P CB 1.208 32.741 31.700 -0.278 0.000 1.038 131 D N 1.615 121.783 120.400 -0.387 0.000 2.696 131 D HA 0.443 5.084 4.640 0.002 0.000 0.251 131 D C -1.201 174.922 176.300 -0.295 0.000 1.188 131 D CA -0.294 53.571 54.000 -0.223 0.000 0.876 131 D CB 0.681 41.472 40.800 -0.015 0.000 1.334 131 D HN 0.084 nan 8.370 nan 0.000 0.540 132 F N 2.490 122.437 119.950 -0.004 0.000 2.450 132 F HA 0.517 5.045 4.527 0.002 0.000 0.332 132 F C -0.236 175.493 175.800 -0.119 0.000 1.093 132 F CA -0.581 57.452 58.000 0.055 0.000 1.003 132 F CB 1.218 40.274 39.000 0.093 0.000 1.151 132 F HN 0.190 nan 8.300 nan 0.000 0.474 133 Y N 2.598 123.053 120.300 0.258 0.000 2.492 133 Y HA 0.693 5.244 4.550 0.002 0.000 0.346 133 Y C -0.565 175.315 175.900 -0.034 0.000 0.997 133 Y CA -1.060 57.076 58.100 0.060 0.000 1.025 133 Y CB 2.113 40.644 38.460 0.118 0.000 1.263 133 Y HN 0.294 nan 8.280 nan 0.000 0.454 134 I N 3.461 123.977 120.570 -0.091 0.000 2.533 134 I HA 0.421 4.592 4.170 0.002 0.000 0.290 134 I C -1.424 174.480 176.117 -0.355 0.000 1.056 134 I CA -0.613 60.624 61.300 -0.105 0.000 1.057 134 I CB 1.691 39.677 38.000 -0.023 0.000 1.240 134 I HN 0.405 nan 8.210 nan 0.000 0.423 135 F N 3.138 123.151 119.950 0.106 0.000 2.546 135 F HA 0.372 4.900 4.527 0.002 0.000 0.320 135 F C 0.337 176.170 175.800 0.055 0.000 1.076 135 F CA -0.776 57.284 58.000 0.100 0.000 0.928 135 F CB 1.369 40.429 39.000 0.100 0.000 1.189 135 F HN 0.477 nan 8.300 nan 0.000 0.465 136 D N 0.630 121.163 120.400 0.222 0.000 2.440 136 D HA 0.155 4.796 4.640 0.002 0.000 0.269 136 D C 1.298 177.668 176.300 0.117 0.000 1.249 136 D CA -0.593 53.485 54.000 0.129 0.000 1.055 136 D CB 0.285 41.142 40.800 0.095 0.000 1.104 136 D HN 0.635 nan 8.370 nan 0.000 0.561 137 R N -0.824 119.722 120.500 0.076 0.000 2.170 137 R HA -0.141 4.201 4.340 0.002 0.000 0.242 137 R C -0.005 176.326 176.300 0.053 0.000 1.145 137 R CA 1.463 57.598 56.100 0.057 0.000 0.984 137 R CB -0.537 29.789 30.300 0.043 0.000 0.869 137 R HN 0.351 nan 8.270 nan 0.000 0.455 138 D N 0.956 121.394 120.400 0.065 0.000 2.342 138 D HA 0.163 4.804 4.640 0.002 0.000 0.221 138 D C 0.381 176.721 176.300 0.066 0.000 1.101 138 D CA 0.018 54.050 54.000 0.053 0.000 0.837 138 D CB 0.377 41.207 40.800 0.050 0.000 0.938 138 D HN 0.208 nan 8.370 nan 0.000 0.508 139 L N -0.035 121.246 121.223 0.098 0.000 3.865 139 L HA -0.272 4.069 4.340 0.002 0.000 0.408 139 L C -0.075 176.933 176.870 0.231 0.000 1.209 139 L CA 0.943 55.848 54.840 0.108 0.000 0.940 139 L CB -1.378 40.657 42.059 -0.041 0.000 1.971 139 L HN 0.001 nan 8.230 nan 0.000 0.899 140 K N -0.029 120.542 120.400 0.285 0.000 2.156 140 K HA 0.407 4.728 4.320 0.002 0.000 0.271 140 K C 0.169 177.019 176.600 0.417 0.000 0.995 140 K CA -0.651 55.827 56.287 0.319 0.000 0.890 140 K CB 2.218 34.821 32.500 0.172 0.000 1.073 140 K HN 0.204 nan 8.250 nan 0.000 0.454 141 C N 3.788 123.358 119.300 0.451 0.000 2.651 141 C HA 0.106 4.567 4.460 0.002 0.000 0.410 141 C C 1.516 176.532 174.990 0.043 0.000 1.372 141 C CA -0.326 58.748 59.018 0.093 0.000 1.707 141 C CB -1.233 26.672 27.740 0.275 0.000 2.501 141 C HN 0.740 nan 8.230 nan 0.000 0.598 142 V N 3.573 123.472 119.914 -0.024 0.000 3.556 142 V HA 0.383 4.504 4.120 0.002 0.000 0.287 142 V C -0.116 176.020 176.094 0.070 0.000 1.422 142 V CA -0.060 62.259 62.300 0.032 0.000 1.038 142 V CB -0.988 30.864 31.823 0.049 0.000 0.850 142 V HN 0.831 nan 8.190 nan 0.000 0.437 143 Y N 1.962 122.189 120.300 -0.122 0.000 2.521 143 Y HA 0.718 5.269 4.550 0.002 0.000 0.328 143 Y C -1.350 174.468 175.900 -0.137 0.000 1.151 143 Y CA -1.126 56.909 58.100 -0.109 0.000 1.054 143 Y CB 1.378 39.773 38.460 -0.107 0.000 1.338 143 Y HN 0.383 nan 8.280 nan 0.000 0.453 144 R N 3.807 123.762 120.500 -0.909 0.000 2.594 144 R HA 0.853 5.194 4.340 0.002 0.000 0.265 144 R C -0.803 175.036 176.300 -0.769 0.000 1.070 144 R CA -0.239 55.480 56.100 -0.634 0.000 0.909 144 R CB 1.384 31.438 30.300 -0.410 0.000 1.243 144 R HN 1.446 nan 8.270 nan 0.000 0.455 145 G N 1.923 110.499 108.800 -0.374 0.000 2.240 145 G HA2 -0.060 3.901 3.960 0.002 0.000 0.199 145 G HA3 -0.060 3.901 3.960 0.002 0.000 0.199 145 G C -1.362 173.632 174.900 0.156 0.000 1.342 145 G CA -0.197 44.801 45.100 -0.170 0.000 1.145 145 G HN 0.970 nan 8.290 nan 0.000 0.477 146 Q N -0.078 119.821 119.800 0.165 0.000 2.443 146 Q HA 0.623 4.965 4.340 0.002 0.000 0.232 146 Q C 1.309 177.361 176.000 0.087 0.000 1.026 146 Q CA -0.067 55.864 55.803 0.213 0.000 0.924 146 Q CB 1.226 30.041 28.738 0.128 0.000 1.256 146 Q HN 0.990 nan 8.270 nan 0.000 0.519 147 L N 0.445 121.600 121.223 -0.113 0.000 2.095 147 L HA 0.079 4.421 4.340 0.002 0.000 0.204 147 L C -0.492 176.258 176.870 -0.199 0.000 1.080 147 L CA 2.263 56.811 54.840 -0.487 0.000 0.759 147 L CB -0.205 41.577 42.059 -0.462 0.000 0.914 147 L HN 1.060 nan 8.230 nan 0.000 0.439 148 D N -4.645 115.730 120.400 -0.042 0.000 2.865 148 D HA 0.114 4.755 4.640 0.002 0.000 0.343 148 D C -0.004 176.329 176.300 0.054 0.000 1.372 148 D CA -0.270 53.729 54.000 -0.002 0.000 0.862 148 D CB -0.345 40.448 40.800 -0.011 0.000 1.425 148 D HN -0.242 nan 8.370 nan 0.000 0.501 149 D N -0.440 119.992 120.400 0.053 0.000 2.312 149 D HA 0.035 4.676 4.640 0.002 0.000 0.211 149 D C 0.534 176.886 176.300 0.087 0.000 0.964 149 D CA 0.952 54.989 54.000 0.062 0.000 0.877 149 D CB -0.280 40.547 40.800 0.046 0.000 0.924 149 D HN 0.457 nan 8.370 nan 0.000 0.515 150 S N 0.757 116.533 115.700 0.126 0.000 2.568 150 S HA 0.275 4.746 4.470 0.002 0.000 0.282 150 S C 0.413 175.121 174.600 0.180 0.000 1.338 150 S CA -0.351 57.966 58.200 0.195 0.000 1.045 150 S CB 1.395 64.770 63.200 0.292 0.000 0.873 150 S HN -0.055 nan 8.310 nan 0.000 0.516 151 R N 1.849 122.357 120.500 0.014 0.000 2.707 151 R HA 0.368 4.709 4.340 0.002 0.000 0.272 151 R C -2.521 173.499 176.300 -0.467 0.000 1.011 151 R CA -2.139 53.820 56.100 -0.235 0.000 0.893 151 R CB 0.762 31.051 30.300 -0.018 0.000 1.233 151 R HN 0.332 nan 8.270 nan 0.000 0.464 152 P HA -0.147 nan 4.420 nan 0.000 0.218 152 P C 0.631 177.836 177.300 -0.158 0.000 1.146 152 P CA 1.305 64.161 63.100 -0.405 0.000 0.813 152 P CB 0.266 31.675 31.700 -0.484 0.000 0.778 153 N N -1.108 117.526 118.700 -0.110 0.000 2.230 153 N HA -0.001 4.740 4.740 0.002 0.000 0.202 153 N C 0.567 176.072 175.510 -0.008 0.000 1.119 153 N CA 0.206 53.232 53.050 -0.041 0.000 0.851 153 N CB -0.781 37.696 38.487 -0.017 0.000 0.990 153 N HN 0.182 nan 8.380 nan 0.000 0.497 154 N N -0.721 117.979 118.700 0.000 0.000 2.197 154 N HA 0.168 4.909 4.740 0.002 0.000 0.201 154 N C 1.208 176.739 175.510 0.034 0.000 1.148 154 N CA 0.532 53.595 53.050 0.021 0.000 0.883 154 N CB 0.043 38.546 38.487 0.027 0.000 1.012 154 N HN 0.138 nan 8.380 nan 0.000 0.507 155 G N 0.454 109.282 108.800 0.047 0.000 2.212 155 G HA2 -0.294 3.668 3.960 0.002 0.000 0.266 155 G HA3 -0.294 3.668 3.960 0.002 0.000 0.266 155 G C -0.086 174.849 174.900 0.058 0.000 0.978 155 G CA 0.374 45.504 45.100 0.050 0.000 0.632 155 G HN 0.399 nan 8.290 nan 0.000 0.537 156 I N 2.588 123.199 120.570 0.070 0.000 2.533 156 I HA 0.209 4.380 4.170 0.002 0.000 0.284 156 I C -1.533 174.632 176.117 0.080 0.000 1.109 156 I CA -1.731 59.608 61.300 0.066 0.000 1.412 156 I CB 0.815 38.855 38.000 0.068 0.000 1.396 156 I HN -0.075 nan 8.210 nan 0.000 0.543 157 P HA 0.050 nan 4.420 nan 0.000 0.269 157 P C -0.636 176.686 177.300 0.037 0.000 1.209 157 P CA -0.280 62.843 63.100 0.039 0.000 0.776 157 P CB 0.496 32.210 31.700 0.023 0.000 0.876 158 V N 2.612 122.528 119.914 0.003 0.000 2.572 158 V HA 0.135 4.256 4.120 0.002 0.000 0.291 158 V C 1.386 177.481 176.094 0.002 0.000 1.039 158 V CA 1.146 63.436 62.300 -0.016 0.000 1.055 158 V CB 0.406 32.161 31.823 -0.113 0.000 0.969 158 V HN 0.878 nan 8.190 nan 0.000 0.482 159 T N -0.629 113.927 114.554 0.003 0.000 2.992 159 T HA 0.287 4.639 4.350 0.002 0.000 0.255 159 T C 1.347 176.035 174.700 -0.020 0.000 0.938 159 T CA 0.782 62.883 62.100 0.000 0.000 0.895 159 T CB 0.499 69.369 68.868 0.004 0.000 1.221 159 T HN 1.554 nan 8.240 nan 0.000 0.512 160 G N 1.974 110.746 108.800 -0.047 0.000 2.153 160 G HA2 -0.353 3.608 3.960 0.002 0.000 0.252 160 G HA3 -0.353 3.608 3.960 0.002 0.000 0.252 160 G C 0.570 175.398 174.900 -0.120 0.000 0.994 160 G CA 0.916 45.953 45.100 -0.105 0.000 0.698 160 G HN 0.702 nan 8.290 nan 0.000 0.521 161 E N 0.308 120.462 120.200 -0.077 0.000 2.114 161 E HA -0.181 4.170 4.350 0.002 0.000 0.199 161 E C 2.537 179.062 176.600 -0.125 0.000 1.008 161 E CA 1.827 58.183 56.400 -0.073 0.000 0.810 161 E CB -0.277 29.402 29.700 -0.035 0.000 0.739 161 E HN 0.548 nan 8.360 nan 0.000 0.456 162 S N 0.304 115.917 115.700 -0.144 0.000 2.356 162 S HA -0.139 4.332 4.470 0.002 0.000 0.223 162 S C 1.969 176.306 174.600 -0.439 0.000 1.032 162 S CA 1.256 59.335 58.200 -0.202 0.000 1.005 162 S CB -0.199 62.945 63.200 -0.095 0.000 0.867 162 S HN 0.315 nan 8.310 nan 0.000 0.449 163 I N 0.940 121.225 120.570 -0.475 0.000 2.353 163 I HA -0.117 4.055 4.170 0.002 0.000 0.248 163 I C 2.630 178.470 176.117 -0.462 0.000 1.119 163 I CA 0.908 61.860 61.300 -0.580 0.000 1.417 163 I CB -0.259 37.449 38.000 -0.486 0.000 1.078 163 I HN 0.165 nan 8.210 nan 0.000 0.421 164 R N 0.883 121.176 120.500 -0.345 0.000 2.081 164 R HA -0.142 4.199 4.340 0.002 0.000 0.235 164 R C 2.462 178.642 176.300 -0.199 0.000 1.131 164 R CA 1.598 57.520 56.100 -0.297 0.000 0.960 164 R CB -0.449 29.801 30.300 -0.084 0.000 0.856 164 R HN 0.351 nan 8.270 nan 0.000 0.436 165 A N 0.953 123.671 122.820 -0.170 0.000 1.930 165 A HA -0.073 4.248 4.320 0.002 0.000 0.217 165 A C 2.315 179.816 177.584 -0.139 0.000 1.175 165 A CA 1.584 53.553 52.037 -0.113 0.000 0.627 165 A CB -0.542 18.403 19.000 -0.092 0.000 0.815 165 A HN 0.403 nan 8.150 nan 0.000 0.443 166 A N -0.232 122.439 122.820 -0.249 0.000 1.898 166 A HA 0.028 4.349 4.320 0.002 0.000 0.216 166 A C 2.152 179.631 177.584 -0.176 0.000 1.181 166 A CA 1.353 53.251 52.037 -0.231 0.000 0.620 166 A CB -0.546 18.197 19.000 -0.428 0.000 0.819 166 A HN 0.454 nan 8.150 nan 0.000 0.442 167 L N -0.476 120.599 121.223 -0.247 0.000 2.056 167 L HA -0.181 4.160 4.340 0.002 0.000 0.207 167 L C 2.090 178.944 176.870 -0.027 0.000 1.078 167 L CA 1.400 56.121 54.840 -0.197 0.000 0.749 167 L CB -0.705 41.069 42.059 -0.474 0.000 0.901 167 L HN 0.304 nan 8.230 nan 0.000 0.433 168 D N 0.325 120.731 120.400 0.010 0.000 2.117 168 D HA -0.168 4.473 4.640 0.002 0.000 0.197 168 D C 2.227 178.551 176.300 0.040 0.000 0.987 168 D CA 1.549 55.602 54.000 0.088 0.000 0.829 168 D CB -0.051 40.798 40.800 0.082 0.000 0.961 168 D HN 0.310 nan 8.370 nan 0.000 0.460 169 A N 0.713 123.535 122.820 0.004 0.000 1.877 169 A HA -0.131 4.190 4.320 0.002 0.000 0.216 169 A C 2.418 180.010 177.584 0.013 0.000 1.186 169 A CA 0.964 53.005 52.037 0.006 0.000 0.620 169 A CB -0.830 18.166 19.000 -0.006 0.000 0.822 169 A HN 0.211 nan 8.150 nan 0.000 0.443 170 L N -0.815 120.412 121.223 0.005 0.000 2.083 170 L HA -0.153 4.188 4.340 0.002 0.000 0.209 170 L C 2.407 179.296 176.870 0.032 0.000 1.083 170 L CA 0.951 55.800 54.840 0.015 0.000 0.752 170 L CB -0.407 41.654 42.059 0.002 0.000 0.899 170 L HN 0.367 nan 8.230 nan 0.000 0.433 171 L N -0.937 120.314 121.223 0.047 0.000 2.313 171 L HA -0.115 4.226 4.340 0.002 0.000 0.214 171 L C 1.935 178.832 176.870 0.044 0.000 1.119 171 L CA 0.887 55.762 54.840 0.059 0.000 0.809 171 L CB -0.188 41.927 42.059 0.094 0.000 0.933 171 L HN 0.251 nan 8.230 nan 0.000 0.449 172 E N -0.407 119.816 120.200 0.038 0.000 2.474 172 E HA 0.115 4.466 4.350 0.002 0.000 0.195 172 E C 1.140 177.754 176.600 0.024 0.000 1.039 172 E CA 0.438 56.856 56.400 0.029 0.000 0.881 172 E CB 0.516 30.233 29.700 0.028 0.000 0.970 172 E HN 0.427 nan 8.360 nan 0.000 0.486 173 G N 2.262 111.076 108.800 0.024 0.000 2.147 173 G HA2 -0.304 3.657 3.960 0.002 0.000 0.244 173 G HA3 -0.304 3.657 3.960 0.002 0.000 0.244 173 G C 0.006 174.917 174.900 0.019 0.000 1.005 173 G CA 0.075 45.188 45.100 0.022 0.000 0.713 173 G HN 0.115 nan 8.290 nan 0.000 0.515 174 R N -0.147 120.364 120.500 0.018 0.000 2.720 174 R HA 0.548 4.889 4.340 0.002 0.000 0.272 174 R C -2.581 173.729 176.300 0.016 0.000 0.991 174 R CA -2.023 54.086 56.100 0.016 0.000 1.010 174 R CB 1.035 31.343 30.300 0.014 0.000 1.141 174 R HN 0.043 nan 8.270 nan 0.000 0.494 175 P HA 0.014 nan 4.420 nan 0.000 0.271 175 P C -0.543 176.768 177.300 0.019 0.000 1.216 175 P CA -0.244 62.867 63.100 0.018 0.000 0.776 175 P CB 0.562 32.272 31.700 0.017 0.000 0.881 176 V N 6.093 126.022 119.914 0.025 0.000 2.763 176 V HA 0.044 4.165 4.120 0.002 0.000 0.306 176 V C -1.717 174.401 176.094 0.040 0.000 1.059 176 V CA -0.947 61.371 62.300 0.030 0.000 1.138 176 V CB -0.332 31.526 31.823 0.060 0.000 0.940 176 V HN 0.624 nan 8.190 nan 0.000 0.489 177 P HA 0.018 nan 4.420 nan 0.000 0.263 177 P C 0.754 178.088 177.300 0.056 0.000 1.175 177 P CA 0.258 63.381 63.100 0.038 0.000 0.761 177 P CB 0.491 32.210 31.700 0.031 0.000 0.794 178 E N 1.655 121.877 120.200 0.035 0.000 2.106 178 E HA -0.160 4.192 4.350 0.002 0.000 0.192 178 E C 0.658 177.272 176.600 0.024 0.000 0.984 178 E CA 0.792 57.207 56.400 0.026 0.000 0.806 178 E CB 0.042 29.749 29.700 0.013 0.000 0.750 178 E HN 0.370 nan 8.360 nan 0.000 0.458 179 K N 1.898 122.317 120.400 0.031 0.000 2.382 179 K HA -0.012 4.309 4.320 0.002 0.000 0.286 179 K C -0.813 175.817 176.600 0.049 0.000 1.062 179 K CA 0.419 56.722 56.287 0.027 0.000 1.000 179 K CB 0.249 32.766 32.500 0.028 0.000 0.954 179 K HN -0.028 nan 8.250 nan 0.000 0.470 180 Q N 4.362 124.160 119.800 -0.004 0.000 2.303 180 Q HA 0.227 4.569 4.340 0.002 0.000 0.267 180 Q C -1.305 174.642 176.000 -0.088 0.000 1.011 180 Q CA -0.762 55.002 55.803 -0.066 0.000 0.740 180 Q CB 2.174 30.769 28.738 -0.239 0.000 1.250 180 Q HN 0.413 nan 8.270 nan 0.000 0.458 181 K N 2.542 122.916 120.400 -0.044 0.000 2.138 181 K HA 0.513 4.834 4.320 0.002 0.000 0.263 181 K C -2.548 174.020 176.600 -0.054 0.000 0.965 181 K CA -2.040 54.226 56.287 -0.035 0.000 0.868 181 K CB 0.901 33.405 32.500 0.007 0.000 1.083 181 K HN 0.219 nan 8.250 nan 0.000 0.443 182 P HA -0.022 nan 4.420 nan 0.000 0.269 182 P C -0.439 176.848 177.300 -0.022 0.000 1.215 182 P CA -0.219 62.844 63.100 -0.061 0.000 0.780 182 P CB 0.874 32.539 31.700 -0.059 0.000 0.898 183 S N 1.483 117.174 115.700 -0.014 0.000 2.681 183 S HA 0.641 5.112 4.470 0.002 0.000 0.270 183 S C -0.416 174.147 174.600 -0.060 0.000 1.209 183 S CA -0.665 57.553 58.200 0.029 0.000 0.988 183 S CB -0.036 63.220 63.200 0.094 0.000 1.006 183 S HN 0.437 nan 8.310 nan 0.000 0.558 184 I N 0.461 120.961 120.570 -0.116 0.000 2.802 184 I HA 0.729 4.900 4.170 0.002 0.000 0.298 184 I C -0.206 175.553 176.117 -0.597 0.000 1.176 184 I CA -0.052 61.062 61.300 -0.311 0.000 1.025 184 I CB 1.739 39.551 38.000 -0.314 0.000 1.243 184 I HN 0.875 nan 8.210 nan 0.000 0.424 185 G N 4.338 112.668 108.800 -0.782 0.000 2.341 185 G HA2 0.262 4.223 3.960 0.002 0.000 0.299 185 G HA3 0.262 4.223 3.960 0.002 0.000 0.299 185 G C -1.637 173.006 174.900 -0.428 0.000 1.274 185 G CA -0.566 43.999 45.100 -0.892 0.000 0.853 185 G HN 0.702 nan 8.290 nan 0.000 0.493 186 C N 0.493 119.738 119.300 -0.091 0.000 2.676 186 C HA 0.590 5.051 4.460 0.002 0.000 0.416 186 C C 1.658 176.585 174.990 -0.104 0.000 1.299 186 C CA 0.291 59.284 59.018 -0.041 0.000 2.048 186 C CB 0.618 28.358 27.740 -0.000 0.000 2.713 186 C HN 0.845 nan 8.230 nan 0.000 0.624 187 S N 2.125 117.773 115.700 -0.086 0.000 2.572 187 S HA 0.282 4.753 4.470 0.002 0.000 0.279 187 S C -0.077 174.397 174.600 -0.210 0.000 1.341 187 S CA -0.479 57.674 58.200 -0.078 0.000 1.043 187 S CB 0.115 63.326 63.200 0.017 0.000 0.887 187 S HN 0.486 nan 8.310 nan 0.000 0.516 188 I N 4.088 124.463 120.570 -0.325 0.000 2.752 188 I HA 0.049 4.220 4.170 0.002 0.000 0.287 188 I C 0.477 176.117 176.117 -0.796 0.000 1.188 188 I CA -0.039 60.873 61.300 -0.647 0.000 1.427 188 I CB 0.458 37.846 38.000 -1.020 0.000 1.365 188 I HN 0.505 nan 8.210 nan 0.000 0.585 189 K N 6.851 126.886 120.400 -0.608 0.000 2.150 189 K HA 0.124 4.445 4.320 0.002 0.000 0.261 189 K C -1.012 175.439 176.600 -0.248 0.000 1.127 189 K CA -0.076 55.996 56.287 -0.357 0.000 0.989 189 K CB -0.360 31.937 32.500 -0.339 0.000 1.475 189 K HN 0.340 nan 8.250 nan 0.000 0.391 190 W N 2.361 123.680 121.300 0.031 0.000 2.158 190 W HA 0.079 4.740 4.660 0.001 0.000 0.339 190 W C 0.943 177.497 176.519 0.059 0.000 1.294 190 W CA -0.435 56.932 57.345 0.038 0.000 1.231 190 W CB 0.413 29.886 29.460 0.023 0.000 1.143 190 W HN 0.181 nan 8.180 nan 0.000 0.571 191 K N 2.648 123.231 120.400 0.305 0.000 2.107 191 K HA 0.264 4.585 4.320 0.002 0.000 0.251 191 K C -2.025 174.681 176.600 0.177 0.000 1.012 191 K CA -1.549 54.855 56.287 0.195 0.000 0.920 191 K CB -0.331 32.262 32.500 0.156 0.000 1.033 191 K HN 0.082 nan 8.250 nan 0.000 0.478 192 P HA -0.009 nan 4.420 nan 0.000 0.266 192 P C -0.952 176.391 177.300 0.072 0.000 1.195 192 P CA 0.156 63.309 63.100 0.089 0.000 0.768 192 P CB 0.522 32.262 31.700 0.066 0.000 0.838 193 S N 1.312 117.040 115.700 0.046 0.000 2.525 193 S HA 0.363 4.835 4.470 0.002 0.000 0.285 193 S C 0.438 175.051 174.600 0.022 0.000 1.283 193 S CA -0.186 58.026 58.200 0.020 0.000 1.072 193 S CB 0.033 63.230 63.200 -0.005 0.000 0.867 193 S HN 0.565 nan 8.310 nan 0.000 0.492 194 A N 0.000 122.833 122.820 0.022 0.000 2.254 194 A HA 0.000 4.321 4.320 0.002 0.000 0.244 194 A CA 0.000 52.050 52.037 0.022 0.000 0.836 194 A CB 0.000 19.018 19.000 0.031 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486