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 1g6g_1_B DATA FIRST_RESID 32 DATA SEQUENCE IVCRVICTTG QIPIRDLSAD ISQVLKEKRS IKKVWTFGRN PACDYHLGNI DATA SEQUENCE SRLSNKHFQI LLGEDGNLLL NDISTNGTWL NGQKVEKNSN QLLSQGDEIT DATA SEQUENCE VGVGVESDIL SLVIFINDKF KQCL 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.078 176.117 -0.064 0.000 1.063 32 I CA 0.000 61.324 61.300 0.039 0.000 1.566 32 I CB 0.000 38.020 38.000 0.033 0.000 1.214 33 V N 3.168 122.902 119.914 -0.300 0.000 2.575 33 V HA 0.033 4.150 4.120 -0.004 0.000 0.242 33 V C 0.485 176.379 176.094 -0.334 0.000 1.045 33 V CA 1.149 63.107 62.300 -0.570 0.000 1.065 33 V CB 0.545 31.923 31.823 -0.743 0.000 0.717 33 V HN 0.896 nan 8.190 nan 0.000 0.467 34 C N -0.869 118.259 119.300 -0.287 0.000 3.307 34 C HA 0.736 5.193 4.460 -0.004 0.000 0.333 34 C C -0.646 174.276 174.990 -0.113 0.000 1.291 34 C CA -1.399 57.502 59.018 -0.196 0.000 1.273 34 C CB 1.675 29.276 27.740 -0.231 0.000 1.580 34 C HN 0.432 nan 8.230 nan 0.000 0.481 35 R N 1.187 121.688 120.500 0.002 0.000 2.393 35 R HA 0.768 5.106 4.340 -0.004 0.000 0.310 35 R C -1.398 174.940 176.300 0.062 0.000 0.968 35 R CA -0.380 55.753 56.100 0.056 0.000 0.867 35 R CB 1.520 31.899 30.300 0.132 0.000 1.124 35 R HN 0.786 nan 8.270 nan 0.000 0.450 36 V N 6.760 126.711 119.914 0.062 0.000 2.347 36 V HA 0.349 4.466 4.120 -0.004 0.000 0.280 36 V C 0.136 176.294 176.094 0.106 0.000 1.021 36 V CA -0.570 61.776 62.300 0.077 0.000 0.847 36 V CB 1.303 33.181 31.823 0.091 0.000 0.990 36 V HN 0.690 nan 8.190 nan 0.000 0.444 37 I N 4.482 125.097 120.570 0.075 0.000 2.328 37 I HA 0.250 4.417 4.170 -0.004 0.000 0.287 37 I C 0.219 176.377 176.117 0.069 0.000 1.012 37 I CA -0.187 61.148 61.300 0.060 0.000 1.195 37 I CB 1.371 39.382 38.000 0.017 0.000 1.350 37 I HN 0.633 nan 8.210 nan 0.000 0.464 38 C N 6.618 125.976 119.300 0.097 0.000 2.416 38 C HA 0.166 4.623 4.460 -0.004 0.000 0.355 38 C C 1.899 176.919 174.990 0.051 0.000 1.211 38 C CA -0.229 58.847 59.018 0.097 0.000 1.699 38 C CB -0.600 27.223 27.740 0.139 0.000 2.310 38 C HN 0.949 nan 8.230 nan 0.000 0.539 39 T N 0.967 115.540 114.554 0.032 0.000 3.055 39 T HA -0.099 4.249 4.350 -0.004 0.000 0.265 39 T C 1.287 175.993 174.700 0.009 0.000 1.111 39 T CA 1.496 63.603 62.100 0.012 0.000 1.118 39 T CB -0.430 68.438 68.868 -0.000 0.000 0.909 39 T HN 0.833 nan 8.240 nan 0.000 0.501 40 T N -2.147 112.417 114.554 0.017 0.000 3.107 40 T HA 0.495 4.842 4.350 -0.004 0.000 0.249 40 T C 1.898 176.606 174.700 0.013 0.000 1.096 40 T CA 0.322 62.428 62.100 0.010 0.000 1.012 40 T CB -0.263 68.609 68.868 0.007 0.000 0.977 40 T HN 0.778 nan 8.240 nan 0.000 0.527 41 G N 1.423 110.235 108.800 0.019 0.000 2.199 41 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.254 41 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.254 41 G C 0.771 175.681 174.900 0.017 0.000 0.982 41 G CA 0.369 45.478 45.100 0.015 0.000 0.632 41 G HN 0.546 nan 8.290 nan 0.000 0.529 42 Q N -0.204 119.612 119.800 0.027 0.000 2.311 42 Q HA 0.416 4.754 4.340 -0.004 0.000 0.203 42 Q C 1.140 177.150 176.000 0.016 0.000 0.954 42 Q CA 1.089 56.905 55.803 0.023 0.000 0.885 42 Q CB 0.344 29.102 28.738 0.034 0.000 0.963 42 Q HN 0.732 nan 8.270 nan 0.000 0.471 43 I N 0.781 121.368 120.570 0.029 0.000 2.582 43 I HA 0.365 4.533 4.170 -0.004 0.000 0.292 43 I C -2.401 173.723 176.117 0.011 0.000 1.066 43 I CA -2.717 58.586 61.300 0.004 0.000 1.053 43 I CB 2.102 40.117 38.000 0.025 0.000 1.241 43 I HN -0.139 nan 8.210 nan 0.000 0.421 44 P HA 0.308 nan 4.420 nan 0.000 0.274 44 P C -0.317 176.989 177.300 0.010 0.000 1.256 44 P CA -0.416 62.676 63.100 -0.012 0.000 0.795 44 P CB 0.585 32.264 31.700 -0.035 0.000 1.038 45 I N 1.102 121.683 120.570 0.018 0.000 2.775 45 I HA -0.010 4.157 4.170 -0.004 0.000 0.290 45 I C 1.084 177.220 176.117 0.031 0.000 1.203 45 I CA 0.828 62.151 61.300 0.038 0.000 1.433 45 I CB -0.014 37.998 38.000 0.021 0.000 1.354 45 I HN 0.185 nan 8.210 nan 0.000 0.579 46 R N 4.613 125.158 120.500 0.074 0.000 2.673 46 R HA 0.445 4.782 4.340 -0.004 0.000 0.281 46 R C -1.553 174.777 176.300 0.051 0.000 0.991 46 R CA -0.968 55.165 56.100 0.055 0.000 0.896 46 R CB 2.038 32.399 30.300 0.101 0.000 1.201 46 R HN 0.462 nan 8.270 nan 0.000 0.457 47 D N 2.250 122.654 120.400 0.007 0.000 2.252 47 D HA 0.386 5.023 4.640 -0.004 0.000 0.245 47 D C -0.381 175.871 176.300 -0.080 0.000 1.009 47 D CA -0.427 53.556 54.000 -0.028 0.000 0.870 47 D CB 1.896 42.689 40.800 -0.011 0.000 1.251 47 D HN 0.183 nan 8.370 nan 0.000 0.460 48 L N 1.097 122.201 121.223 -0.200 0.000 2.309 48 L HA 0.470 4.807 4.340 -0.004 0.000 0.282 48 L C 0.306 177.077 176.870 -0.165 0.000 1.036 48 L CA -0.447 54.186 54.840 -0.344 0.000 0.806 48 L CB 1.515 42.979 42.059 -0.992 0.000 1.220 48 L HN 0.177 nan 8.230 nan 0.000 0.429 49 S N 1.259 117.039 115.700 0.132 0.000 2.677 49 S HA 0.917 5.384 4.470 -0.004 0.000 0.304 49 S C -0.827 174.003 174.600 0.384 0.000 1.108 49 S CA -0.658 57.658 58.200 0.194 0.000 0.944 49 S CB 2.292 65.582 63.200 0.151 0.000 1.127 49 S HN 0.725 nan 8.310 nan 0.000 0.511 50 A N 1.511 124.502 122.820 0.285 0.000 2.518 50 A HA 0.471 4.788 4.320 -0.004 0.000 0.295 50 A C -1.606 176.174 177.584 0.326 0.000 1.052 50 A CA -0.719 51.490 52.037 0.288 0.000 0.824 50 A CB 0.822 20.010 19.000 0.314 0.000 1.325 50 A HN 0.641 nan 8.150 nan 0.000 0.394 51 D N 2.542 123.060 120.400 0.197 0.000 2.363 51 D HA 0.227 4.865 4.640 -0.004 0.000 0.263 51 D C 1.037 177.423 176.300 0.143 0.000 1.258 51 D CA -0.084 54.007 54.000 0.152 0.000 0.907 51 D CB 0.402 41.254 40.800 0.086 0.000 1.107 51 D HN 0.364 nan 8.370 nan 0.000 0.495 52 I N 2.597 123.234 120.570 0.113 0.000 2.226 52 I HA -0.240 3.928 4.170 -0.004 0.000 0.245 52 I C 2.538 178.645 176.117 -0.016 0.000 1.100 52 I CA 0.759 62.054 61.300 -0.007 0.000 1.374 52 I CB -0.342 37.544 38.000 -0.189 0.000 1.057 52 I HN 0.301 nan 8.210 nan 0.000 0.413 53 S N 0.089 115.787 115.700 -0.004 0.000 2.359 53 S HA -0.242 4.226 4.470 -0.004 0.000 0.224 53 S C 2.000 176.602 174.600 0.004 0.000 1.035 53 S CA 1.465 59.661 58.200 -0.006 0.000 1.018 53 S CB -0.304 62.896 63.200 -0.000 0.000 0.876 53 S HN 0.535 nan 8.310 nan 0.000 0.448 54 Q N 0.071 119.882 119.800 0.018 0.000 2.297 54 Q HA 0.021 4.359 4.340 -0.004 0.000 0.204 54 Q C 2.081 178.092 176.000 0.019 0.000 0.962 54 Q CA 0.794 56.606 55.803 0.016 0.000 0.879 54 Q CB -0.188 28.562 28.738 0.019 0.000 0.947 54 Q HN 0.340 nan 8.270 nan 0.000 0.462 55 V N 0.942 120.877 119.914 0.035 0.000 2.515 55 V HA -0.189 3.928 4.120 -0.004 0.000 0.250 55 V C 1.900 178.008 176.094 0.024 0.000 1.058 55 V CA 1.376 63.703 62.300 0.046 0.000 1.064 55 V CB -0.183 31.704 31.823 0.108 0.000 0.675 55 V HN 0.359 nan 8.190 nan 0.000 0.461 56 L N -0.549 120.678 121.223 0.007 0.000 2.418 56 L HA 0.003 4.341 4.340 -0.004 0.000 0.218 56 L C 2.340 179.210 176.870 -0.001 0.000 1.125 56 L CA 0.848 55.687 54.840 -0.002 0.000 0.835 56 L CB -0.355 41.695 42.059 -0.015 0.000 0.953 56 L HN 0.239 nan 8.230 nan 0.000 0.454 57 K N 0.821 121.221 120.400 0.001 0.000 2.366 57 K HA -0.018 4.300 4.320 -0.004 0.000 0.198 57 K C 0.074 176.674 176.600 -0.001 0.000 1.044 57 K CA 0.415 56.701 56.287 -0.001 0.000 0.973 57 K CB 0.338 32.838 32.500 -0.000 0.000 0.767 57 K HN 0.319 nan 8.250 nan 0.000 0.475 58 E N 0.277 120.477 120.200 0.000 0.000 2.249 58 E HA 0.072 4.420 4.350 -0.004 0.000 0.280 58 E C 0.113 176.713 176.600 -0.000 0.000 1.016 58 E CA -0.309 56.089 56.400 -0.002 0.000 0.830 58 E CB 1.646 31.342 29.700 -0.006 0.000 1.081 58 E HN 0.056 nan 8.360 nan 0.000 0.395 59 K N 1.561 121.959 120.400 -0.002 0.000 2.128 59 K HA 0.084 4.401 4.320 -0.004 0.000 0.202 59 K C 0.464 177.064 176.600 0.000 0.000 1.050 59 K CA 0.254 56.541 56.287 -0.001 0.000 0.966 59 K CB 0.231 32.730 32.500 -0.002 0.000 0.759 59 K HN 0.192 nan 8.250 nan 0.000 0.454 60 R N 2.044 122.543 120.500 -0.003 0.000 2.480 60 R HA 0.013 4.350 4.340 -0.004 0.000 0.303 60 R C 0.784 177.086 176.300 0.002 0.000 0.985 60 R CA 0.146 56.245 56.100 -0.002 0.000 1.051 60 R CB 0.485 30.782 30.300 -0.006 0.000 0.935 60 R HN 0.245 nan 8.270 nan 0.000 0.410 61 S N 2.291 117.994 115.700 0.006 0.000 2.443 61 S HA -0.175 4.292 4.470 -0.004 0.000 0.246 61 S C 1.087 175.697 174.600 0.016 0.000 1.058 61 S CA 1.052 59.259 58.200 0.011 0.000 1.028 61 S CB -0.058 63.148 63.200 0.011 0.000 0.821 61 S HN 0.459 nan 8.310 nan 0.000 0.484 62 I N 1.938 122.513 120.570 0.008 0.000 2.312 62 I HA 0.250 4.418 4.170 -0.004 0.000 0.290 62 I C 0.858 176.969 176.117 -0.009 0.000 1.008 62 I CA -0.527 60.777 61.300 0.006 0.000 1.226 62 I CB 1.562 39.563 38.000 0.002 0.000 1.371 62 I HN -0.009 nan 8.210 nan 0.000 0.468 63 K N 4.529 124.927 120.400 -0.003 0.000 2.137 63 K HA 0.094 4.412 4.320 -0.004 0.000 0.202 63 K C 0.637 177.184 176.600 -0.088 0.000 1.052 63 K CA 0.753 57.031 56.287 -0.015 0.000 0.961 63 K CB 0.532 33.055 32.500 0.038 0.000 0.741 63 K HN 0.481 nan 8.250 nan 0.000 0.452 64 K N -0.206 120.094 120.400 -0.166 0.000 2.575 64 K HA 0.322 4.640 4.320 -0.004 0.000 0.279 64 K C -1.799 174.545 176.600 -0.427 0.000 0.969 64 K CA -0.484 55.577 56.287 -0.376 0.000 0.868 64 K CB 2.229 34.350 32.500 -0.632 0.000 1.457 64 K HN -0.255 nan 8.250 nan 0.000 0.426 65 V N 2.713 122.351 119.914 -0.460 0.000 2.531 65 V HA 0.528 4.646 4.120 -0.004 0.000 0.301 65 V C -1.039 174.893 176.094 -0.270 0.000 1.034 65 V CA -0.694 61.464 62.300 -0.236 0.000 0.865 65 V CB 1.531 33.309 31.823 -0.076 0.000 0.995 65 V HN 0.618 nan 8.190 nan 0.000 0.424 66 W N 2.778 124.142 121.300 0.107 0.000 2.529 66 W HA 0.538 5.197 4.660 -0.003 0.000 0.321 66 W C 0.213 176.833 176.519 0.167 0.000 1.047 66 W CA -0.586 56.823 57.345 0.107 0.000 1.216 66 W CB 2.269 31.816 29.460 0.145 0.000 1.357 66 W HN 0.575 nan 8.180 nan 0.000 0.489 67 T N 0.129 114.840 114.554 0.261 0.000 2.829 67 T HA 0.641 4.989 4.350 -0.004 0.000 0.282 67 T C -0.966 173.781 174.700 0.078 0.000 0.990 67 T CA -0.442 61.776 62.100 0.196 0.000 1.028 67 T CB 1.297 70.226 68.868 0.102 0.000 0.951 67 T HN 0.080 nan 8.240 nan 0.000 0.460 68 F N 1.493 121.300 119.950 -0.238 0.000 2.449 68 F HA 0.786 5.310 4.527 -0.005 0.000 0.342 68 F C 0.858 176.520 175.800 -0.230 0.000 1.127 68 F CA -0.233 57.546 58.000 -0.370 0.000 0.975 68 F CB 2.029 40.264 39.000 -1.276 0.000 1.146 68 F HN 1.180 nan 8.300 nan 0.000 0.444 69 G N 2.358 111.212 108.800 0.092 0.000 2.495 69 G HA2 0.249 4.206 3.960 -0.004 0.000 0.294 69 G HA3 0.249 4.206 3.960 -0.004 0.000 0.294 69 G C -0.282 174.672 174.900 0.089 0.000 1.397 69 G CA -0.926 44.245 45.100 0.117 0.000 0.790 69 G HN 0.537 nan 8.290 nan 0.000 0.486 70 R N -0.356 120.194 120.500 0.083 0.000 2.148 70 R HA 0.006 4.343 4.340 -0.004 0.000 0.223 70 R C 0.682 176.965 176.300 -0.028 0.000 1.088 70 R CA 0.526 56.650 56.100 0.040 0.000 0.985 70 R CB -0.122 30.215 30.300 0.061 0.000 0.880 70 R HN 0.407 nan 8.270 nan 0.000 0.451 71 N N 1.306 119.988 118.700 -0.032 0.000 2.452 71 N HA 0.016 4.754 4.740 -0.004 0.000 0.266 71 N C -2.042 173.344 175.510 -0.206 0.000 1.175 71 N CA -1.829 51.171 53.050 -0.083 0.000 0.945 71 N CB 1.605 40.067 38.487 -0.041 0.000 1.063 71 N HN -0.026 nan 8.380 nan 0.000 0.472 72 P HA -0.001 nan 4.420 nan 0.000 0.231 72 P C 0.386 177.419 177.300 -0.445 0.000 1.158 72 P CA 0.646 63.336 63.100 -0.683 0.000 0.763 72 P CB 0.168 31.615 31.700 -0.422 0.000 0.805 73 A N -1.639 121.070 122.820 -0.185 0.000 2.167 73 A HA -0.021 4.297 4.320 -0.004 0.000 0.214 73 A C 1.143 178.724 177.584 -0.005 0.000 1.151 73 A CA 0.196 52.196 52.037 -0.062 0.000 0.735 73 A CB -1.178 17.799 19.000 -0.039 0.000 0.802 73 A HN 0.184 nan 8.150 nan 0.000 0.467 74 C N 0.663 119.955 119.300 -0.014 0.000 2.700 74 C HA 0.074 4.532 4.460 -0.004 0.000 0.397 74 C C 1.591 176.659 174.990 0.129 0.000 1.301 74 C CA -0.349 58.702 59.018 0.055 0.000 2.219 74 C CB -0.014 27.757 27.740 0.051 0.000 2.699 74 C HN 0.616 nan 8.230 nan 0.000 0.669 75 D N -0.441 120.001 120.400 0.070 0.000 2.117 75 D HA -0.117 4.521 4.640 -0.004 0.000 0.197 75 D C 0.070 176.341 176.300 -0.048 0.000 0.987 75 D CA 1.888 55.922 54.000 0.056 0.000 0.829 75 D CB 0.061 40.944 40.800 0.139 0.000 0.961 75 D HN 0.733 nan 8.370 nan 0.000 0.460 76 Y N 0.937 121.029 120.300 -0.347 0.000 2.338 76 Y HA 0.194 4.741 4.550 -0.005 0.000 0.328 76 Y C -0.498 175.289 175.900 -0.188 0.000 0.965 76 Y CA -0.710 57.090 58.100 -0.500 0.000 1.208 76 Y CB 0.656 38.370 38.460 -1.242 0.000 1.132 76 Y HN -0.103 nan 8.280 nan 0.000 0.469 77 H N 6.778 125.642 119.070 -0.344 0.000 2.767 77 H HA 0.180 4.733 4.556 -0.004 0.000 0.316 77 H C 0.458 175.707 175.328 -0.131 0.000 1.059 77 H CA -0.425 55.514 56.048 -0.183 0.000 1.461 77 H CB 1.478 31.136 29.762 -0.175 0.000 1.475 77 H HN 0.768 nan 8.280 nan 0.000 0.531 78 L N 2.810 124.130 121.223 0.163 0.000 2.567 78 L HA 0.198 4.536 4.340 -0.004 0.000 0.225 78 L C 1.091 178.022 176.870 0.102 0.000 1.119 78 L CA 0.416 55.368 54.840 0.187 0.000 0.871 78 L CB 0.067 42.241 42.059 0.191 0.000 1.036 78 L HN 1.000 nan 8.230 nan 0.000 0.459 79 G N 0.535 109.376 108.800 0.069 0.000 2.555 79 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.686 79 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.686 79 G C -0.615 174.305 174.900 0.033 0.000 1.275 79 G CA -0.649 44.477 45.100 0.042 0.000 0.871 79 G HN 0.106 nan 8.290 nan 0.000 0.603 80 N N 0.126 118.839 118.700 0.021 0.000 3.254 80 N HA 0.326 5.063 4.740 -0.004 0.000 0.308 80 N C 0.175 175.700 175.510 0.026 0.000 1.281 80 N CA -0.131 52.930 53.050 0.018 0.000 1.212 80 N CB -0.621 37.871 38.487 0.008 0.000 1.478 80 N HN 0.521 nan 8.380 nan 0.000 0.548 81 I N 0.904 121.496 120.570 0.038 0.000 2.307 81 I HA 0.103 4.271 4.170 -0.004 0.000 0.289 81 I C 1.243 177.393 176.117 0.054 0.000 1.021 81 I CA -0.414 60.911 61.300 0.042 0.000 1.224 81 I CB 1.377 39.403 38.000 0.043 0.000 1.376 81 I HN 0.168 nan 8.210 nan 0.000 0.470 82 S N 4.458 120.186 115.700 0.046 0.000 2.400 82 S HA -0.159 4.309 4.470 -0.004 0.000 0.232 82 S C 1.829 176.471 174.600 0.070 0.000 1.025 82 S CA 1.416 59.646 58.200 0.050 0.000 0.993 82 S CB -0.218 63.005 63.200 0.038 0.000 0.808 82 S HN 0.597 nan 8.310 nan 0.000 0.478 83 R N 0.261 120.809 120.500 0.080 0.000 2.299 83 R HA 0.203 4.541 4.340 -0.004 0.000 0.197 83 R C 0.004 176.408 176.300 0.173 0.000 0.971 83 R CA 0.203 56.368 56.100 0.108 0.000 1.030 83 R CB -0.158 30.200 30.300 0.097 0.000 0.932 83 R HN 0.343 nan 8.270 nan 0.000 0.477 84 L N 0.762 122.089 121.223 0.174 0.000 2.375 84 L HA 0.202 4.540 4.340 -0.004 0.000 0.271 84 L C 0.322 177.376 176.870 0.307 0.000 1.107 84 L CA -0.338 54.674 54.840 0.287 0.000 0.806 84 L CB 1.608 43.751 42.059 0.139 0.000 1.146 84 L HN -0.034 nan 8.230 nan 0.000 0.447 85 S N 1.236 117.227 115.700 0.485 0.000 2.592 85 S HA 0.101 4.569 4.470 -0.004 0.000 0.271 85 S C 1.094 175.797 174.600 0.173 0.000 1.326 85 S CA -0.699 57.625 58.200 0.207 0.000 1.024 85 S CB 0.884 64.108 63.200 0.039 0.000 0.921 85 S HN 0.590 nan 8.310 nan 0.000 0.527 86 N N 1.728 120.483 118.700 0.093 0.000 2.061 86 N HA -0.093 4.644 4.740 -0.004 0.000 0.193 86 N C -0.114 175.438 175.510 0.069 0.000 1.030 86 N CA 1.286 54.373 53.050 0.061 0.000 0.856 86 N CB 0.033 38.539 38.487 0.031 0.000 1.023 86 N HN 0.528 nan 8.380 nan 0.000 0.424 87 K N -0.057 120.387 120.400 0.073 0.000 2.507 87 K HA 0.149 4.466 4.320 -0.004 0.000 0.253 87 K C -0.076 176.590 176.600 0.110 0.000 0.969 87 K CA -0.207 56.128 56.287 0.081 0.000 0.908 87 K CB 1.832 34.364 32.500 0.053 0.000 1.127 87 K HN 0.165 nan 8.250 nan 0.000 0.437 88 H N 2.323 121.432 119.070 0.064 0.000 2.379 88 H HA 0.141 4.695 4.556 -0.003 0.000 0.308 88 H C -0.128 175.337 175.328 0.227 0.000 1.047 88 H CA 0.915 57.045 56.048 0.137 0.000 1.371 88 H CB 0.451 30.319 29.762 0.176 0.000 1.449 88 H HN 0.500 nan 8.280 nan 0.000 0.564 89 F N -1.101 119.036 119.950 0.312 0.000 2.643 89 F HA 0.563 5.087 4.527 -0.004 0.000 0.314 89 F C -1.673 174.243 175.800 0.195 0.000 1.096 89 F CA -1.259 56.845 58.000 0.172 0.000 0.953 89 F CB 1.534 40.596 39.000 0.103 0.000 1.345 89 F HN -0.123 nan 8.300 nan 0.000 0.468 90 Q N 1.584 121.612 119.800 0.380 0.000 2.377 90 Q HA 0.684 5.022 4.340 -0.004 0.000 0.271 90 Q C -1.341 174.871 176.000 0.354 0.000 1.077 90 Q CA -0.895 55.102 55.803 0.322 0.000 0.820 90 Q CB 3.309 32.176 28.738 0.214 0.000 1.347 90 Q HN 0.648 nan 8.270 nan 0.000 0.444 91 I N 3.020 123.836 120.570 0.410 0.000 2.378 91 I HA 0.378 4.545 4.170 -0.004 0.000 0.291 91 I C -0.921 175.463 176.117 0.445 0.000 0.992 91 I CA -0.654 60.862 61.300 0.360 0.000 1.154 91 I CB 1.061 39.258 38.000 0.328 0.000 1.315 91 I HN 0.348 nan 8.210 nan 0.000 0.448 92 L N 6.585 127.985 121.223 0.295 0.000 2.346 92 L HA 0.471 4.808 4.340 -0.004 0.000 0.276 92 L C -0.668 176.344 176.870 0.238 0.000 1.006 92 L CA -0.906 54.067 54.840 0.222 0.000 0.817 92 L CB 2.054 44.184 42.059 0.120 0.000 1.272 92 L HN 0.392 nan 8.230 nan 0.000 0.421 93 L N 2.714 124.058 121.223 0.202 0.000 2.261 93 L HA 0.587 4.925 4.340 -0.004 0.000 0.289 93 L C 0.542 177.480 176.870 0.112 0.000 1.059 93 L CA 0.275 55.236 54.840 0.203 0.000 0.816 93 L CB 0.834 43.012 42.059 0.198 0.000 1.191 93 L HN 0.618 nan 8.230 nan 0.000 0.431 94 G N 3.557 112.423 108.800 0.110 0.000 2.588 94 G HA2 0.171 4.129 3.960 -0.004 0.000 0.278 94 G HA3 0.171 4.129 3.960 -0.004 0.000 0.278 94 G C 0.560 175.508 174.900 0.079 0.000 1.307 94 G CA 0.247 45.393 45.100 0.076 0.000 1.016 94 G HN 0.804 nan 8.290 nan 0.000 0.503 95 E N -0.695 119.539 120.200 0.056 0.000 2.268 95 E HA -0.140 4.207 4.350 -0.004 0.000 0.195 95 E C 0.545 177.178 176.600 0.055 0.000 0.995 95 E CA 1.383 57.812 56.400 0.049 0.000 0.836 95 E CB -0.074 29.644 29.700 0.030 0.000 0.763 95 E HN 0.484 nan 8.360 nan 0.000 0.491 96 D N -0.153 120.282 120.400 0.058 0.000 2.427 96 D HA 0.149 4.787 4.640 -0.004 0.000 0.224 96 D C 1.119 177.467 176.300 0.080 0.000 1.157 96 D CA 0.177 54.209 54.000 0.053 0.000 0.828 96 D CB 0.200 41.023 40.800 0.038 0.000 0.974 96 D HN 0.308 nan 8.370 nan 0.000 0.498 97 G N 0.240 109.117 108.800 0.129 0.000 2.162 97 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.260 97 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.260 97 G C 0.097 175.094 174.900 0.161 0.000 0.976 97 G CA -0.147 45.077 45.100 0.207 0.000 0.655 97 G HN 0.445 nan 8.290 nan 0.000 0.533 98 N N -0.206 118.560 118.700 0.111 0.000 2.515 98 N HA 0.618 5.356 4.740 -0.004 0.000 0.279 98 N C 0.198 175.761 175.510 0.088 0.000 1.164 98 N CA -0.087 53.010 53.050 0.078 0.000 0.982 98 N CB 1.003 39.521 38.487 0.052 0.000 1.170 98 N HN 0.260 nan 8.380 nan 0.000 0.474 99 L N 2.191 123.450 121.223 0.060 0.000 2.322 99 L HA 0.532 4.869 4.340 -0.004 0.000 0.281 99 L C -0.397 176.503 176.870 0.049 0.000 1.014 99 L CA -0.618 54.265 54.840 0.071 0.000 0.815 99 L CB 1.328 43.401 42.059 0.024 0.000 1.247 99 L HN 0.208 nan 8.230 nan 0.000 0.421 100 L N 3.821 125.089 121.223 0.074 0.000 2.362 100 L HA 0.552 4.889 4.340 -0.004 0.000 0.271 100 L C -0.790 176.110 176.870 0.050 0.000 1.002 100 L CA -0.824 54.045 54.840 0.047 0.000 0.818 100 L CB 2.371 44.461 42.059 0.052 0.000 1.298 100 L HN 0.372 nan 8.230 nan 0.000 0.420 101 L N 2.743 123.969 121.223 0.005 0.000 2.282 101 L HA 0.512 4.850 4.340 -0.004 0.000 0.288 101 L C -0.747 176.130 176.870 0.013 0.000 1.033 101 L CA 0.137 54.969 54.840 -0.013 0.000 0.807 101 L CB 1.212 43.200 42.059 -0.118 0.000 1.209 101 L HN 0.574 nan 8.230 nan 0.000 0.423 102 N N 2.410 121.156 118.700 0.076 0.000 2.448 102 N HA 0.275 5.013 4.740 -0.004 0.000 0.279 102 N C -1.628 173.951 175.510 0.116 0.000 1.025 102 N CA -0.506 52.587 53.050 0.072 0.000 0.898 102 N CB 1.225 39.759 38.487 0.078 0.000 1.303 102 N HN 0.674 nan 8.380 nan 0.000 0.495 103 D N 2.693 123.127 120.400 0.056 0.000 2.312 103 D HA 0.217 4.855 4.640 -0.004 0.000 0.252 103 D C 0.688 177.009 176.300 0.034 0.000 1.150 103 D CA -0.258 53.782 54.000 0.068 0.000 0.870 103 D CB 0.516 41.305 40.800 -0.019 0.000 1.153 103 D HN 0.594 nan 8.370 nan 0.000 0.457 104 I N 0.764 121.356 120.570 0.035 0.000 3.813 104 I HA 0.263 4.431 4.170 -0.004 0.000 0.323 104 I C 0.011 176.085 176.117 -0.072 0.000 1.536 104 I CA -0.675 60.622 61.300 -0.006 0.000 1.083 104 I CB 0.094 38.112 38.000 0.029 0.000 1.265 104 I HN 0.209 nan 8.210 nan 0.000 0.507 105 S N -0.176 115.420 115.700 -0.174 0.000 2.669 105 S HA 0.406 4.874 4.470 -0.004 0.000 0.270 105 S C 0.899 175.396 174.600 -0.173 0.000 1.225 105 S CA 0.048 58.049 58.200 -0.331 0.000 0.991 105 S CB 1.652 64.278 63.200 -0.957 0.000 0.987 105 S HN 0.194 nan 8.310 nan 0.000 0.552 106 T N 1.424 115.902 114.554 -0.125 0.000 2.809 106 T HA 0.035 4.383 4.350 -0.004 0.000 0.260 106 T C 1.234 175.934 174.700 0.000 0.000 1.039 106 T CA 1.049 63.128 62.100 -0.036 0.000 1.141 106 T CB -0.447 68.423 68.868 0.003 0.000 0.869 106 T HN 0.630 nan 8.240 nan 0.000 0.437 107 N N 0.504 119.234 118.700 0.050 0.000 2.299 107 N HA 0.298 5.036 4.740 -0.004 0.000 0.187 107 N C 0.718 176.367 175.510 0.232 0.000 1.099 107 N CA 0.434 53.577 53.050 0.154 0.000 0.867 107 N CB 1.032 39.646 38.487 0.212 0.000 0.974 107 N HN 0.521 nan 8.380 nan 0.000 0.477 108 G N -0.390 108.496 108.800 0.142 0.000 2.484 108 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.685 108 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.685 108 G C -1.209 173.857 174.900 0.277 0.000 1.294 108 G CA -0.888 44.225 45.100 0.023 0.000 0.879 108 G HN 0.015 nan 8.290 nan 0.000 0.646 109 T N 1.253 115.781 114.554 -0.043 0.000 2.886 109 T HA 0.670 5.018 4.350 -0.004 0.000 0.292 109 T C -0.676 173.962 174.700 -0.103 0.000 1.012 109 T CA -0.424 61.766 62.100 0.151 0.000 0.982 109 T CB 1.443 70.349 68.868 0.063 0.000 1.018 109 T HN 0.497 nan 8.240 nan 0.000 0.451 110 W N 2.790 124.041 121.300 -0.081 0.000 2.606 110 W HA 0.648 5.307 4.660 -0.002 0.000 0.332 110 W C -0.947 175.490 176.519 -0.137 0.000 1.052 110 W CA -0.830 56.465 57.345 -0.085 0.000 1.223 110 W CB 1.927 31.354 29.460 -0.055 0.000 1.383 110 W HN 0.331 nan 8.180 nan 0.000 0.524 111 L N 5.322 126.567 121.223 0.037 0.000 2.343 111 L HA 0.359 4.697 4.340 -0.004 0.000 0.278 111 L C 0.191 177.070 176.870 0.014 0.000 0.996 111 L CA -0.331 54.492 54.840 -0.029 0.000 0.831 111 L CB 0.707 42.713 42.059 -0.088 0.000 1.232 111 L HN 0.519 nan 8.230 nan 0.000 0.413 112 N N 4.353 123.061 118.700 0.012 0.000 2.727 112 N HA -0.213 4.524 4.740 -0.004 0.000 0.249 112 N C 0.944 176.487 175.510 0.055 0.000 1.048 112 N CA 1.360 54.421 53.050 0.020 0.000 0.714 112 N CB -1.187 37.301 38.487 0.002 0.000 0.959 112 N HN 1.277 nan 8.380 nan 0.000 0.544 113 G N -1.618 107.247 108.800 0.108 0.000 2.176 113 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.253 113 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.253 113 G C -0.299 174.771 174.900 0.283 0.000 0.979 113 G CA 0.429 45.622 45.100 0.155 0.000 0.641 113 G HN 0.448 nan 8.290 nan 0.000 0.530 114 Q N -0.103 119.836 119.800 0.233 0.000 2.340 114 Q HA 0.395 4.733 4.340 -0.004 0.000 0.268 114 Q C -0.173 175.743 176.000 -0.139 0.000 1.031 114 Q CA -0.781 55.093 55.803 0.119 0.000 0.804 114 Q CB 2.101 30.853 28.738 0.023 0.000 1.286 114 Q HN 0.379 nan 8.270 nan 0.000 0.448 115 K N 1.859 121.972 120.400 -0.478 0.000 2.416 115 K HA 0.165 4.483 4.320 -0.004 0.000 0.283 115 K C 0.199 176.503 176.600 -0.494 0.000 1.037 115 K CA -0.190 55.492 56.287 -1.008 0.000 0.995 115 K CB 0.475 32.331 32.500 -1.074 0.000 0.938 115 K HN 0.487 nan 8.250 nan 0.000 0.475 116 V N 1.187 120.840 119.914 -0.435 0.000 2.953 116 V HA 0.263 4.381 4.120 -0.004 0.000 0.304 116 V C 0.129 176.090 176.094 -0.221 0.000 1.073 116 V CA -0.734 61.415 62.300 -0.252 0.000 1.064 116 V CB 1.398 33.105 31.823 -0.192 0.000 1.047 116 V HN 0.878 nan 8.190 nan 0.000 0.478 117 E N 1.892 122.003 120.200 -0.148 0.000 2.344 117 E HA 0.145 4.493 4.350 -0.004 0.000 0.270 117 E C 0.008 176.547 176.600 -0.101 0.000 1.021 117 E CA -0.408 55.923 56.400 -0.115 0.000 0.887 117 E CB 0.673 30.324 29.700 -0.080 0.000 0.997 117 E HN 0.768 nan 8.360 nan 0.000 0.429 118 K N 3.684 124.028 120.400 -0.094 0.000 2.382 118 K HA -0.063 4.255 4.320 -0.004 0.000 0.275 118 K C -0.099 176.473 176.600 -0.046 0.000 1.009 118 K CA 0.025 56.269 56.287 -0.072 0.000 0.970 118 K CB 0.310 32.769 32.500 -0.069 0.000 0.934 118 K HN 0.613 nan 8.250 nan 0.000 0.479 119 N N 0.805 119.488 118.700 -0.029 0.000 2.741 119 N HA -0.192 4.546 4.740 -0.004 0.000 0.251 119 N C -1.319 174.182 175.510 -0.014 0.000 1.112 119 N CA 1.304 54.346 53.050 -0.014 0.000 0.750 119 N CB -1.163 37.316 38.487 -0.014 0.000 1.119 119 N HN 0.455 nan 8.380 nan 0.000 0.561 120 S N 0.232 115.918 115.700 -0.023 0.000 2.669 120 S HA 0.325 4.793 4.470 -0.004 0.000 0.315 120 S C -0.139 174.449 174.600 -0.020 0.000 1.106 120 S CA -0.681 57.505 58.200 -0.023 0.000 1.107 120 S CB 0.324 63.502 63.200 -0.036 0.000 0.990 120 S HN 0.200 nan 8.310 nan 0.000 0.471 121 N N 3.999 122.695 118.700 -0.007 0.000 2.294 121 N HA 0.011 4.748 4.740 -0.004 0.000 0.263 121 N C -0.495 175.007 175.510 -0.014 0.000 1.281 121 N CA 0.385 53.434 53.050 -0.001 0.000 0.846 121 N CB 0.325 38.818 38.487 0.009 0.000 1.061 121 N HN 0.594 nan 8.380 nan 0.000 0.478 122 Q N 2.429 122.217 119.800 -0.021 0.000 2.325 122 Q HA 0.237 4.574 4.340 -0.004 0.000 0.270 122 Q C -0.671 175.314 176.000 -0.025 0.000 1.020 122 Q CA -0.905 54.879 55.803 -0.032 0.000 0.785 122 Q CB 2.373 31.078 28.738 -0.055 0.000 1.259 122 Q HN 0.454 nan 8.270 nan 0.000 0.452 123 L N 3.289 124.501 121.223 -0.018 0.000 2.462 123 L HA 0.156 4.493 4.340 -0.004 0.000 0.272 123 L C -0.863 175.993 176.870 -0.024 0.000 1.166 123 L CA 0.443 55.276 54.840 -0.012 0.000 0.880 123 L CB 0.155 42.210 42.059 -0.006 0.000 1.142 123 L HN 0.544 nan 8.230 nan 0.000 0.473 124 L N 4.685 125.893 121.223 -0.026 0.000 2.375 124 L HA 0.481 4.819 4.340 -0.004 0.000 0.271 124 L C 0.353 177.203 176.870 -0.033 0.000 1.107 124 L CA -0.179 54.636 54.840 -0.041 0.000 0.806 124 L CB 1.347 43.374 42.059 -0.054 0.000 1.146 124 L HN 0.710 nan 8.230 nan 0.000 0.447 125 S N 0.241 115.921 115.700 -0.034 0.000 2.599 125 S HA 0.309 4.777 4.470 -0.004 0.000 0.294 125 S C -0.846 173.740 174.600 -0.024 0.000 1.094 125 S CA -0.669 57.516 58.200 -0.026 0.000 0.931 125 S CB 1.819 65.009 63.200 -0.016 0.000 1.093 125 S HN 0.500 nan 8.310 nan 0.000 0.488 126 Q N 0.760 120.546 119.800 -0.023 0.000 2.269 126 Q HA 0.351 4.689 4.340 -0.004 0.000 0.300 126 Q C 1.164 177.195 176.000 0.052 0.000 1.070 126 Q CA 1.768 57.569 55.803 -0.004 0.000 0.957 126 Q CB -0.383 28.345 28.738 -0.016 0.000 1.131 126 Q HN 1.090 nan 8.270 nan 0.000 0.377 127 G N 3.238 112.097 108.800 0.100 0.000 2.184 127 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.264 127 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.264 127 G C -0.344 174.575 174.900 0.032 0.000 0.975 127 G CA 0.028 45.184 45.100 0.093 0.000 0.642 127 G HN 0.709 nan 8.290 nan 0.000 0.536 128 D N 0.752 121.155 120.400 0.005 0.000 2.472 128 D HA 0.363 5.001 4.640 -0.004 0.000 0.237 128 D C 0.579 176.857 176.300 -0.037 0.000 1.141 128 D CA 0.555 54.541 54.000 -0.024 0.000 0.875 128 D CB 0.760 41.530 40.800 -0.049 0.000 1.192 128 D HN 0.565 nan 8.370 nan 0.000 0.450 129 E N 2.091 122.266 120.200 -0.041 0.000 2.145 129 E HA 0.372 4.720 4.350 -0.004 0.000 0.270 129 E C -0.805 175.748 176.600 -0.078 0.000 0.906 129 E CA -0.607 55.764 56.400 -0.048 0.000 0.761 129 E CB 0.721 30.406 29.700 -0.025 0.000 1.116 129 E HN 0.345 nan 8.360 nan 0.000 0.408 130 I N 3.942 124.435 120.570 -0.129 0.000 2.339 130 I HA 0.240 4.407 4.170 -0.004 0.000 0.290 130 I C -0.312 175.730 176.117 -0.125 0.000 0.994 130 I CA -0.379 60.792 61.300 -0.215 0.000 1.191 130 I CB 1.901 39.616 38.000 -0.475 0.000 1.343 130 I HN 0.435 nan 8.210 nan 0.000 0.458 131 T N 6.141 120.677 114.554 -0.029 0.000 2.829 131 T HA 0.600 4.948 4.350 -0.004 0.000 0.280 131 T C -0.316 174.450 174.700 0.110 0.000 0.999 131 T CA -0.543 61.566 62.100 0.016 0.000 0.983 131 T CB 1.924 70.780 68.868 -0.021 0.000 0.968 131 T HN 0.413 nan 8.240 nan 0.000 0.446 132 V N -0.253 119.695 119.914 0.056 0.000 3.074 132 V HA 0.993 5.111 4.120 -0.004 0.000 0.314 132 V C 0.846 176.938 176.094 -0.003 0.000 1.117 132 V CA -0.095 62.266 62.300 0.102 0.000 1.014 132 V CB 1.065 32.856 31.823 -0.053 0.000 1.057 132 V HN 1.130 nan 8.190 nan 0.000 0.438 133 G N 0.780 109.610 108.800 0.050 0.000 2.176 133 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.253 133 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.253 133 G C 0.129 174.951 174.900 -0.130 0.000 0.979 133 G CA -0.073 45.023 45.100 -0.006 0.000 0.641 133 G HN 1.521 nan 8.290 nan 0.000 0.530 134 V N 0.526 120.209 119.914 -0.386 0.000 2.681 134 V HA 0.366 4.483 4.120 -0.004 0.000 0.306 134 V C 1.775 177.693 176.094 -0.293 0.000 1.077 134 V CA 2.030 63.968 62.300 -0.603 0.000 1.224 134 V CB 0.624 31.508 31.823 -1.566 0.000 0.879 134 V HN 1.952 nan 8.190 nan 0.000 0.494 135 G N 3.554 112.243 108.800 -0.186 0.000 2.545 135 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.195 135 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.195 135 G C -0.209 174.664 174.900 -0.045 0.000 1.009 135 G CA -0.008 45.052 45.100 -0.067 0.000 0.703 135 G HN 0.905 nan 8.290 nan 0.000 0.479 136 V N 1.489 121.371 119.914 -0.054 0.000 2.447 136 V HA 0.414 4.531 4.120 -0.004 0.000 0.292 136 V C 1.128 177.193 176.094 -0.049 0.000 1.021 136 V CA -0.133 62.146 62.300 -0.034 0.000 0.850 136 V CB 1.496 33.313 31.823 -0.011 0.000 1.005 136 V HN 0.379 nan 8.190 nan 0.000 0.426 137 E N 1.978 122.150 120.200 -0.046 0.000 2.070 137 E HA -0.243 4.105 4.350 -0.004 0.000 0.197 137 E C 2.135 178.713 176.600 -0.037 0.000 1.004 137 E CA 1.830 58.202 56.400 -0.048 0.000 0.805 137 E CB 0.104 29.781 29.700 -0.038 0.000 0.744 137 E HN 0.781 nan 8.360 nan 0.000 0.451 138 S N 0.321 116.007 115.700 -0.024 0.000 2.469 138 S HA -0.154 4.314 4.470 -0.004 0.000 0.238 138 S C 1.052 175.645 174.600 -0.011 0.000 0.998 138 S CA 1.425 59.616 58.200 -0.014 0.000 0.957 138 S CB -0.015 63.181 63.200 -0.007 0.000 0.764 138 S HN 0.160 nan 8.310 nan 0.000 0.514 139 D N 0.454 120.845 120.400 -0.016 0.000 2.379 139 D HA 0.309 4.947 4.640 -0.004 0.000 0.208 139 D C 0.236 176.524 176.300 -0.020 0.000 1.065 139 D CA -0.069 53.926 54.000 -0.008 0.000 0.848 139 D CB 0.039 40.840 40.800 0.001 0.000 0.949 139 D HN 0.459 nan 8.370 nan 0.000 0.509 140 I N 1.531 122.075 120.570 -0.044 0.000 2.618 140 I HA 0.032 4.199 4.170 -0.004 0.000 0.284 140 I C 0.082 176.181 176.117 -0.030 0.000 1.146 140 I CA 0.192 61.454 61.300 -0.064 0.000 1.425 140 I CB 0.643 38.584 38.000 -0.097 0.000 1.383 140 I HN -0.144 nan 8.210 nan 0.000 0.562 141 L N 6.069 127.281 121.223 -0.019 0.000 2.439 141 L HA 0.468 4.805 4.340 -0.004 0.000 0.270 141 L C -0.827 176.055 176.870 0.020 0.000 0.972 141 L CA 0.032 54.885 54.840 0.022 0.000 0.836 141 L CB 1.607 43.702 42.059 0.061 0.000 1.255 141 L HN 0.546 nan 8.230 nan 0.000 0.404 142 S N 5.401 121.113 115.700 0.020 0.000 2.513 142 S HA 0.765 5.232 4.470 -0.004 0.000 0.299 142 S C -0.917 173.700 174.600 0.028 0.000 1.087 142 S CA -0.556 57.648 58.200 0.006 0.000 1.012 142 S CB 1.758 64.948 63.200 -0.016 0.000 1.044 142 S HN 0.475 nan 8.310 nan 0.000 0.485 143 L N 2.432 123.659 121.223 0.007 0.000 2.410 143 L HA 0.643 4.981 4.340 -0.004 0.000 0.270 143 L C -1.092 175.764 176.870 -0.022 0.000 0.983 143 L CA -0.944 53.904 54.840 0.014 0.000 0.822 143 L CB 1.881 43.949 42.059 0.016 0.000 1.285 143 L HN 0.311 nan 8.230 nan 0.000 0.409 144 V N 4.011 123.925 119.914 -0.001 0.000 2.483 144 V HA 0.447 4.565 4.120 -0.004 0.000 0.295 144 V C 0.088 176.193 176.094 0.019 0.000 1.035 144 V CA -0.561 61.738 62.300 -0.000 0.000 0.896 144 V CB 2.280 34.109 31.823 0.010 0.000 0.986 144 V HN 0.417 nan 8.190 nan 0.000 0.447 145 I N 4.601 125.179 120.570 0.012 0.000 2.353 145 I HA 0.383 4.551 4.170 -0.004 0.000 0.293 145 I C -0.581 175.607 176.117 0.118 0.000 0.992 145 I CA -0.225 61.087 61.300 0.021 0.000 1.268 145 I CB 1.119 39.088 38.000 -0.051 0.000 1.387 145 I HN 0.510 nan 8.210 nan 0.000 0.478 146 F N 7.323 127.240 119.950 -0.054 0.000 2.445 146 F HA 0.534 5.060 4.527 -0.002 0.000 0.348 146 F C -0.085 175.685 175.800 -0.051 0.000 1.125 146 F CA -0.817 57.158 58.000 -0.041 0.000 0.983 146 F CB 0.945 39.929 39.000 -0.027 0.000 1.198 146 F HN 0.241 nan 8.300 nan 0.000 0.436 147 I N 4.984 125.262 120.570 -0.486 0.000 2.395 147 I HA 0.127 4.295 4.170 -0.004 0.000 0.289 147 I C 0.124 175.960 176.117 -0.469 0.000 1.023 147 I CA -0.556 60.521 61.300 -0.373 0.000 1.350 147 I CB 0.719 38.564 38.000 -0.259 0.000 1.409 147 I HN 0.490 nan 8.210 nan 0.000 0.507 148 N N 5.530 124.087 118.700 -0.239 0.000 2.415 148 N HA 0.010 4.748 4.740 -0.004 0.000 0.250 148 N C 0.542 176.025 175.510 -0.045 0.000 1.127 148 N CA 0.071 53.045 53.050 -0.126 0.000 0.945 148 N CB 0.466 38.945 38.487 -0.014 0.000 1.196 148 N HN 0.411 nan 8.380 nan 0.000 0.499 149 D N 2.547 122.897 120.400 -0.083 0.000 2.218 149 D HA -0.129 4.508 4.640 -0.004 0.000 0.204 149 D C 1.166 177.487 176.300 0.036 0.000 0.976 149 D CA 0.885 54.871 54.000 -0.023 0.000 0.853 149 D CB 0.409 41.183 40.800 -0.043 0.000 0.939 149 D HN 0.496 nan 8.370 nan 0.000 0.481 150 K N 0.139 120.569 120.400 0.050 0.000 2.147 150 K HA -0.119 4.198 4.320 -0.004 0.000 0.205 150 K C 1.962 178.613 176.600 0.085 0.000 1.049 150 K CA 0.267 56.589 56.287 0.058 0.000 0.936 150 K CB -0.606 31.931 32.500 0.061 0.000 0.722 150 K HN 0.271 nan 8.250 nan 0.000 0.446 151 F N 2.212 122.158 119.950 -0.007 0.000 2.084 151 F HA -0.180 4.344 4.527 -0.004 0.000 0.296 151 F C 2.510 178.316 175.800 0.010 0.000 1.111 151 F CA 1.677 59.682 58.000 0.009 0.000 1.224 151 F CB -0.103 38.907 39.000 0.017 0.000 0.991 151 F HN -0.076 nan 8.300 nan 0.000 0.471 152 K N 0.180 120.711 120.400 0.220 0.000 2.074 152 K HA -0.273 4.044 4.320 -0.004 0.000 0.209 152 K C 1.997 178.584 176.600 -0.021 0.000 1.048 152 K CA 2.118 58.464 56.287 0.098 0.000 0.926 152 K CB -0.319 32.239 32.500 0.097 0.000 0.713 152 K HN 0.443 nan 8.250 nan 0.000 0.444 153 Q N -0.382 119.408 119.800 -0.016 0.000 2.226 153 Q HA -0.136 4.202 4.340 -0.004 0.000 0.204 153 Q C 2.127 178.082 176.000 -0.074 0.000 0.975 153 Q CA 1.253 57.036 55.803 -0.034 0.000 0.866 153 Q CB -0.041 28.688 28.738 -0.015 0.000 0.915 153 Q HN 0.394 nan 8.270 nan 0.000 0.440 154 C N 0.326 119.546 119.300 -0.133 0.000 2.491 154 C HA 0.130 4.588 4.460 -0.004 0.000 0.277 154 C C 1.120 175.986 174.990 -0.206 0.000 1.455 154 C CA -0.008 58.905 59.018 -0.174 0.000 1.758 154 C CB -0.928 26.669 27.740 -0.237 0.000 1.745 154 C HN 0.300 nan 8.230 nan 0.000 0.558 155 L N 0.000 121.105 121.223 -0.197 0.000 2.949 155 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 155 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 155 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502